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 1kjy_1_A DATA FIRST_RESID 30 DATA SEQUENCE GAREVKLLLL GAGESGKSTI VKQMKIIHEA GYSEEECKQY KAVVYSNTIQ DATA SEQUENCE SIIAIIRAMG RLKIDFGDSA RADDARQLFV LAGAAEEGFM TAELAGVIKR DATA SEQUENCE LWKDSGVQAC FNRSREYQLN DSAAYYLNDL DRIAQPNYIP TQQDVLRTRV DATA SEQUENCE KTTGIVETHF TFKDLHFKMF DVGGQRSERK KWIHCFEGVT AIIFCVALSD DATA SEQUENCE YDLVLAEDEE MNRMHESMKL FDSICNNKWF TDTSIILFLN KKDLFEEKIK DATA SEQUENCE KSPLTICYPE YAGSNTYEEA AAYIQCQFED LNKRKDTKEI YTHFTCATDT DATA SEQUENCE KNVQFVFDAV TDVIIKNNLK 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 30 G HA2 0.000 nan 3.960 nan 0.000 0.244 30 G HA3 0.000 4.019 3.960 0.099 0.000 0.244 30 G C 0.000 174.876 174.900 -0.040 0.000 0.946 30 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 31 A N 0.539 123.342 122.820 -0.027 0.000 2.450 31 A HA 0.716 5.095 4.320 0.099 0.000 0.255 31 A C 0.598 178.170 177.584 -0.019 0.000 1.096 31 A CA 0.078 52.078 52.037 -0.061 0.000 0.778 31 A CB 0.237 19.233 19.000 -0.007 0.000 1.031 31 A HN 0.671 nan 8.150 nan 0.000 0.494 32 R N 1.377 121.827 120.500 -0.084 0.000 2.589 32 R HA 0.418 4.818 4.340 0.099 0.000 0.293 32 R C -0.329 175.934 176.300 -0.063 0.000 0.963 32 R CA -0.578 55.480 56.100 -0.070 0.000 0.905 32 R CB 1.822 32.049 30.300 -0.122 0.000 1.144 32 R HN 0.867 nan 8.270 nan 0.000 0.459 33 E N 2.306 122.490 120.200 -0.027 0.000 2.259 33 E HA 0.202 4.611 4.350 0.099 0.000 0.281 33 E C -1.069 175.455 176.600 -0.128 0.000 1.027 33 E CA -0.511 55.870 56.400 -0.031 0.000 0.838 33 E CB 1.139 30.839 29.700 -0.000 0.000 1.066 33 E HN 0.231 nan 8.360 nan 0.000 0.401 34 V N 6.052 125.822 119.914 -0.241 0.000 2.313 34 V HA 0.202 4.382 4.120 0.099 0.000 0.278 34 V C -0.071 175.952 176.094 -0.118 0.000 1.017 34 V CA -0.657 61.463 62.300 -0.300 0.000 0.823 34 V CB 1.163 32.512 31.823 -0.790 0.000 1.010 34 V HN 0.585 nan 8.190 nan 0.000 0.443 35 K N 4.877 125.272 120.400 -0.008 0.000 2.267 35 K HA 0.487 4.867 4.320 0.099 0.000 0.282 35 K C -1.226 175.458 176.600 0.141 0.000 1.078 35 K CA -0.646 55.701 56.287 0.101 0.000 0.903 35 K CB 0.744 33.302 32.500 0.097 0.000 1.111 35 K HN 0.418 nan 8.250 nan 0.000 0.475 36 L N 5.253 126.601 121.223 0.208 0.000 2.282 36 L HA 0.384 4.783 4.340 0.099 0.000 0.288 36 L C -0.942 176.064 176.870 0.226 0.000 1.033 36 L CA -0.632 54.337 54.840 0.215 0.000 0.807 36 L CB 1.322 43.552 42.059 0.285 0.000 1.209 36 L HN 0.543 nan 8.230 nan 0.000 0.423 37 L N 5.096 126.424 121.223 0.175 0.000 2.313 37 L HA 0.573 4.973 4.340 0.099 0.000 0.283 37 L C -1.239 175.708 176.870 0.128 0.000 1.013 37 L CA -0.409 54.543 54.840 0.186 0.000 0.816 37 L CB 1.362 43.527 42.059 0.178 0.000 1.236 37 L HN 0.294 nan 8.230 nan 0.000 0.419 38 L N 6.236 127.532 121.223 0.122 0.000 2.276 38 L HA 0.566 4.965 4.340 0.099 0.000 0.286 38 L C -0.287 176.624 176.870 0.068 0.000 1.061 38 L CA 0.125 54.995 54.840 0.051 0.000 0.807 38 L CB 1.063 43.138 42.059 0.025 0.000 1.177 38 L HN 0.603 nan 8.230 nan 0.000 0.429 39 L N 2.080 123.300 121.223 -0.005 0.000 2.283 39 L HA 0.999 5.398 4.340 0.099 0.000 0.259 39 L C 0.048 176.693 176.870 -0.376 0.000 1.027 39 L CA -0.861 53.953 54.840 -0.044 0.000 0.828 39 L CB 2.286 44.397 42.059 0.088 0.000 1.380 39 L HN 0.670 nan 8.230 nan 0.000 0.425 40 G N 0.206 108.750 108.800 -0.426 0.000 2.348 40 G HA2 0.369 4.388 3.960 0.099 0.000 0.606 40 G HA3 0.369 4.388 3.960 0.099 0.000 0.606 40 G C -0.985 173.793 174.900 -0.203 0.000 1.466 40 G CA -0.395 44.336 45.100 -0.615 0.000 0.950 40 G HN 0.851 nan 8.290 nan 0.000 0.657 41 A N 0.083 122.834 122.820 -0.115 0.000 2.536 41 A HA 0.646 5.026 4.320 0.099 0.000 0.234 41 A C 1.519 179.103 177.584 0.001 0.000 1.076 41 A CA 1.193 53.230 52.037 0.000 0.000 0.769 41 A CB 0.063 19.092 19.000 0.048 0.000 1.020 41 A HN 2.442 nan 8.150 nan 0.000 0.508 42 G N -0.648 108.172 108.800 0.032 0.000 2.559 42 G HA2 0.398 4.417 3.960 0.099 0.000 0.235 42 G HA3 0.398 4.417 3.960 0.099 0.000 0.235 42 G C 0.367 175.283 174.900 0.028 0.000 1.266 42 G CA 0.634 45.754 45.100 0.033 0.000 0.847 42 G HN 1.010 nan 8.290 nan 0.000 0.583 43 E N -0.645 119.570 120.200 0.025 0.000 4.028 43 E HA -0.294 4.116 4.350 0.099 0.000 0.343 43 E C 1.936 178.547 176.600 0.017 0.000 0.700 43 E CA 1.504 57.918 56.400 0.024 0.000 1.288 43 E CB -1.839 27.880 29.700 0.032 0.000 1.677 43 E HN 0.830 nan 8.360 nan 0.000 0.424 44 S N -0.583 115.118 115.700 0.003 0.000 2.481 44 S HA 0.197 4.726 4.470 0.099 0.000 0.231 44 S C 1.610 176.210 174.600 0.001 0.000 0.996 44 S CA 1.585 59.779 58.200 -0.009 0.000 0.942 44 S CB 0.513 63.675 63.200 -0.064 0.000 0.768 44 S HN 1.071 nan 8.310 nan 0.000 0.520 45 G N 0.973 109.775 108.800 0.003 0.000 2.154 45 G HA2 -0.209 3.810 3.960 0.099 0.000 0.186 45 G HA3 -0.209 3.810 3.960 0.099 0.000 0.186 45 G C 0.663 175.572 174.900 0.014 0.000 1.000 45 G CA 0.178 45.286 45.100 0.014 0.000 0.664 45 G HN 0.488 nan 8.290 nan 0.000 0.513 46 K N 0.814 121.212 120.400 -0.003 0.000 1.991 46 K HA -0.057 4.322 4.320 0.099 0.000 0.212 46 K C 2.766 179.366 176.600 -0.001 0.000 1.049 46 K CA 1.817 58.099 56.287 -0.007 0.000 0.932 46 K CB -0.363 32.129 32.500 -0.012 0.000 0.717 46 K HN 0.398 nan 8.250 nan 0.000 0.441 47 S N 0.464 116.167 115.700 0.004 0.000 2.383 47 S HA -0.174 4.355 4.470 0.099 0.000 0.229 47 S C 1.908 176.507 174.600 -0.002 0.000 1.030 47 S CA 2.028 60.232 58.200 0.007 0.000 1.002 47 S CB -0.496 62.714 63.200 0.016 0.000 0.829 47 S HN 0.291 nan 8.310 nan 0.000 0.467 48 T N 2.494 117.043 114.554 -0.008 0.000 2.867 48 T HA 0.082 4.491 4.350 0.099 0.000 0.268 48 T C 1.705 176.389 174.700 -0.027 0.000 1.057 48 T CA 1.058 63.144 62.100 -0.024 0.000 1.136 48 T CB -0.212 68.636 68.868 -0.033 0.000 0.874 48 T HN 0.320 nan 8.240 nan 0.000 0.466 49 I N 1.176 121.739 120.570 -0.011 0.000 2.315 49 I HA -0.089 4.141 4.170 0.099 0.000 0.248 49 I C 2.499 178.560 176.117 -0.093 0.000 1.117 49 I CA 0.881 62.167 61.300 -0.022 0.000 1.404 49 I CB -1.227 36.791 38.000 0.030 0.000 1.071 49 I HN 0.123 nan 8.210 nan 0.000 0.419 50 V N 1.117 120.990 119.914 -0.068 0.000 2.287 50 V HA -0.296 3.883 4.120 0.099 0.000 0.248 50 V C 2.512 178.553 176.094 -0.089 0.000 1.053 50 V CA 1.771 64.022 62.300 -0.082 0.000 1.027 50 V CB -0.662 31.138 31.823 -0.039 0.000 0.646 50 V HN 0.394 nan 8.190 nan 0.000 0.447 51 K N -0.702 119.677 120.400 -0.036 0.000 2.097 51 K HA -0.181 4.199 4.320 0.099 0.000 0.206 51 K C 2.293 178.866 176.600 -0.044 0.000 1.049 51 K CA 1.093 57.391 56.287 0.018 0.000 0.933 51 K CB -0.198 32.343 32.500 0.068 0.000 0.717 51 K HN 0.424 nan 8.250 nan 0.000 0.442 52 Q N 0.017 119.758 119.800 -0.099 0.000 2.170 52 Q HA -0.100 4.299 4.340 0.099 0.000 0.203 52 Q C 2.059 177.904 176.000 -0.258 0.000 0.976 52 Q CA 1.111 56.827 55.803 -0.145 0.000 0.858 52 Q CB -0.070 28.588 28.738 -0.133 0.000 0.907 52 Q HN 0.342 nan 8.270 nan 0.000 0.433 53 M N 0.577 119.960 119.600 -0.362 0.000 2.117 53 M HA -0.137 4.403 4.480 0.099 0.000 0.262 53 M C 1.847 177.869 176.300 -0.464 0.000 1.065 53 M CA 1.481 56.415 55.300 -0.610 0.000 1.114 53 M CB -0.717 31.396 32.600 -0.812 0.000 1.361 53 M HN 0.132 nan 8.290 nan 0.000 0.408 54 K N -0.065 120.158 120.400 -0.296 0.000 2.097 54 K HA -0.020 4.359 4.320 0.099 0.000 0.205 54 K C 1.986 178.431 176.600 -0.258 0.000 1.050 54 K CA 1.006 57.140 56.287 -0.255 0.000 0.938 54 K CB -0.120 32.217 32.500 -0.272 0.000 0.718 54 K HN 0.306 nan 8.250 nan 0.000 0.442 55 I N 0.790 121.234 120.570 -0.210 0.000 2.353 55 I HA -0.216 4.013 4.170 0.099 0.000 0.248 55 I C 2.130 178.123 176.117 -0.206 0.000 1.119 55 I CA 1.095 62.300 61.300 -0.157 0.000 1.417 55 I CB -0.084 37.876 38.000 -0.067 0.000 1.078 55 I HN 0.096 nan 8.210 nan 0.000 0.421 56 I N -0.230 120.165 120.570 -0.292 0.000 2.405 56 I HA -0.177 4.053 4.170 0.099 0.000 0.236 56 I C 1.535 177.319 176.117 -0.556 0.000 1.071 56 I CA 1.061 62.100 61.300 -0.436 0.000 1.398 56 I CB -0.407 37.270 38.000 -0.539 0.000 1.162 56 I HN 0.144 nan 8.210 nan 0.000 0.432 57 H N 0.722 119.528 119.070 -0.440 0.000 2.538 57 H HA 0.281 4.896 4.556 0.099 0.000 0.286 57 H C -0.186 175.037 175.328 -0.174 0.000 1.035 57 H CA 0.074 55.915 56.048 -0.345 0.000 1.169 57 H CB -0.008 29.394 29.762 -0.601 0.000 1.417 57 H HN 0.381 nan 8.280 nan 0.000 0.567 58 E N -1.130 118.998 120.200 -0.120 0.000 2.390 58 E HA 0.553 4.963 4.350 0.099 0.000 0.242 58 E C 0.734 177.275 176.600 -0.099 0.000 0.907 58 E CA -0.396 55.965 56.400 -0.066 0.000 0.884 58 E CB 0.717 30.367 29.700 -0.083 0.000 1.788 58 E HN 0.070 nan 8.360 nan 0.000 0.427 59 A N 0.237 122.996 122.820 -0.102 0.000 1.929 59 A HA 0.318 4.698 4.320 0.099 0.000 0.216 59 A C 1.129 178.625 177.584 -0.145 0.000 1.176 59 A CA 2.008 53.983 52.037 -0.104 0.000 0.628 59 A CB -0.803 18.144 19.000 -0.088 0.000 0.816 59 A HN 0.776 nan 8.150 nan 0.000 0.444 60 G N -2.225 106.427 108.800 -0.246 0.000 2.466 60 G HA2 -0.104 3.916 3.960 0.099 0.000 0.218 60 G HA3 -0.104 3.916 3.960 0.099 0.000 0.218 60 G C -0.550 174.073 174.900 -0.461 0.000 1.237 60 G CA -0.173 44.744 45.100 -0.306 0.000 0.954 60 G HN 0.626 nan 8.290 nan 0.000 0.580 61 Y N 1.482 121.746 120.300 -0.060 0.000 2.328 61 Y HA 0.628 5.237 4.550 0.099 0.000 0.336 61 Y C 1.011 176.890 175.900 -0.034 0.000 0.960 61 Y CA -0.065 58.010 58.100 -0.042 0.000 1.134 61 Y CB 1.995 40.400 38.460 -0.091 0.000 1.166 61 Y HN 0.915 nan 8.280 nan 0.000 0.464 62 S N 0.888 116.648 115.700 0.101 0.000 2.645 62 S HA 0.141 4.671 4.470 0.099 0.000 0.266 62 S C 1.173 175.812 174.600 0.065 0.000 1.258 62 S CA -0.422 57.812 58.200 0.057 0.000 0.990 62 S CB 1.391 64.610 63.200 0.032 0.000 0.967 62 S HN 0.871 nan 8.310 nan 0.000 0.556 63 E N 0.434 120.652 120.200 0.030 0.000 2.077 63 E HA -0.241 4.169 4.350 0.099 0.000 0.193 63 E C 1.934 178.547 176.600 0.021 0.000 0.989 63 E CA 1.485 57.893 56.400 0.013 0.000 0.800 63 E CB -0.260 29.439 29.700 -0.003 0.000 0.746 63 E HN 0.878 nan 8.360 nan 0.000 0.452 64 E N 0.156 120.372 120.200 0.027 0.000 2.209 64 E HA -0.249 4.161 4.350 0.099 0.000 0.196 64 E C 1.522 178.154 176.600 0.053 0.000 0.993 64 E CA 1.425 57.841 56.400 0.027 0.000 0.819 64 E CB 0.066 29.779 29.700 0.022 0.000 0.745 64 E HN 0.403 nan 8.360 nan 0.000 0.477 65 E N -0.631 119.626 120.200 0.094 0.000 2.250 65 E HA -0.047 4.363 4.350 0.099 0.000 0.192 65 E C 2.188 178.953 176.600 0.275 0.000 0.986 65 E CA 0.581 57.090 56.400 0.182 0.000 0.849 65 E CB 0.127 29.969 29.700 0.236 0.000 0.797 65 E HN 0.334 nan 8.360 nan 0.000 0.482 66 C N 1.438 120.834 119.300 0.160 0.000 2.466 66 C HA -0.024 4.496 4.460 0.099 0.000 0.278 66 C C 2.357 177.391 174.990 0.074 0.000 1.288 66 C CA 0.461 59.531 59.018 0.086 0.000 1.722 66 C CB -0.512 27.201 27.740 -0.046 0.000 2.017 66 C HN 0.367 nan 8.230 nan 0.000 0.488 67 K N 0.630 121.035 120.400 0.008 0.000 2.160 67 K HA -0.198 4.181 4.320 0.099 0.000 0.206 67 K C 2.079 178.676 176.600 -0.004 0.000 1.047 67 K CA 1.188 57.451 56.287 -0.039 0.000 0.930 67 K CB -0.189 32.294 32.500 -0.028 0.000 0.720 67 K HN 0.529 nan 8.250 nan 0.000 0.450 68 Q N -0.410 119.414 119.800 0.040 0.000 2.291 68 Q HA -0.150 4.250 4.340 0.099 0.000 0.206 68 Q C 1.439 177.359 176.000 -0.133 0.000 0.976 68 Q CA 1.461 57.236 55.803 -0.046 0.000 0.875 68 Q CB -0.177 28.512 28.738 -0.081 0.000 0.927 68 Q HN 0.524 nan 8.270 nan 0.000 0.450 69 Y N 0.614 120.859 120.300 -0.092 0.000 2.523 69 Y HA 0.060 4.670 4.550 0.099 0.000 0.279 69 Y C 1.986 177.796 175.900 -0.149 0.000 1.139 69 Y CA 0.050 58.084 58.100 -0.110 0.000 1.296 69 Y CB 0.143 38.524 38.460 -0.132 0.000 1.045 69 Y HN 0.021 nan 8.280 nan 0.000 0.538 70 K N 0.439 120.805 120.400 -0.057 0.000 2.052 70 K HA -0.317 4.062 4.320 0.099 0.000 0.215 70 K C 2.368 178.809 176.600 -0.266 0.000 1.053 70 K CA 1.727 57.880 56.287 -0.224 0.000 0.934 70 K CB -0.506 31.897 32.500 -0.163 0.000 0.717 70 K HN 0.334 nan 8.250 nan 0.000 0.450 71 A N 1.019 123.789 122.820 -0.083 0.000 1.917 71 A HA -0.180 4.200 4.320 0.099 0.000 0.219 71 A C 2.419 179.992 177.584 -0.019 0.000 1.182 71 A CA 2.148 54.185 52.037 -0.000 0.000 0.633 71 A CB -0.772 18.230 19.000 0.002 0.000 0.819 71 A HN 0.138 nan 8.150 nan 0.000 0.448 72 V N -0.791 119.094 119.914 -0.048 0.000 2.407 72 V HA -0.163 4.017 4.120 0.099 0.000 0.245 72 V C 2.454 178.497 176.094 -0.085 0.000 1.041 72 V CA 1.546 63.830 62.300 -0.026 0.000 1.040 72 V CB -1.078 30.760 31.823 0.024 0.000 0.671 72 V HN 0.318 nan 8.190 nan 0.000 0.455 73 V N -0.571 119.243 119.914 -0.166 0.000 2.332 73 V HA -0.289 3.891 4.120 0.099 0.000 0.248 73 V C 2.389 178.238 176.094 -0.408 0.000 1.055 73 V CA 2.233 64.290 62.300 -0.406 0.000 1.038 73 V CB -0.841 30.771 31.823 -0.352 0.000 0.651 73 V HN 0.495 nan 8.190 nan 0.000 0.450 74 Y N -0.010 120.166 120.300 -0.207 0.000 2.220 74 Y HA -0.104 4.506 4.550 0.099 0.000 0.291 74 Y C 2.921 178.723 175.900 -0.165 0.000 1.129 74 Y CA 1.010 58.989 58.100 -0.202 0.000 1.161 74 Y CB -1.207 37.173 38.460 -0.132 0.000 0.997 74 Y HN 0.233 nan 8.280 nan 0.000 0.522 75 S N 0.200 115.930 115.700 0.051 0.000 2.370 75 S HA -0.243 4.286 4.470 0.099 0.000 0.226 75 S C 1.831 176.424 174.600 -0.012 0.000 1.033 75 S CA 1.983 60.194 58.200 0.017 0.000 1.011 75 S CB -0.536 62.675 63.200 0.019 0.000 0.852 75 S HN 0.635 nan 8.310 nan 0.000 0.457 76 N N -0.458 118.215 118.700 -0.045 0.000 2.142 76 N HA -0.064 4.735 4.740 0.099 0.000 0.186 76 N C 1.737 177.233 175.510 -0.024 0.000 1.023 76 N CA 1.637 54.678 53.050 -0.015 0.000 0.852 76 N CB -0.265 38.229 38.487 0.012 0.000 0.998 76 N HN 0.355 nan 8.380 nan 0.000 0.424 77 T N 1.400 115.875 114.554 -0.133 0.000 2.684 77 T HA -0.085 4.324 4.350 0.099 0.000 0.267 77 T C 1.944 176.594 174.700 -0.083 0.000 1.036 77 T CA 0.869 62.903 62.100 -0.110 0.000 1.148 77 T CB -0.200 68.571 68.868 -0.163 0.000 0.863 77 T HN 0.181 nan 8.240 nan 0.000 0.436 78 I N 0.959 121.481 120.570 -0.080 0.000 2.179 78 I HA -0.214 4.015 4.170 0.099 0.000 0.242 78 I C 2.762 178.841 176.117 -0.065 0.000 1.088 78 I CA 1.383 62.626 61.300 -0.094 0.000 1.357 78 I CB -0.467 37.475 38.000 -0.098 0.000 1.051 78 I HN 0.311 nan 8.210 nan 0.000 0.409 79 Q N 0.168 119.956 119.800 -0.020 0.000 2.181 79 Q HA -0.176 4.224 4.340 0.099 0.000 0.205 79 Q C 2.384 178.411 176.000 0.046 0.000 0.980 79 Q CA 1.750 57.565 55.803 0.021 0.000 0.862 79 Q CB -0.156 28.609 28.738 0.044 0.000 0.905 79 Q HN 0.429 nan 8.270 nan 0.000 0.429 80 S N 0.727 116.451 115.700 0.041 0.000 2.345 80 S HA -0.123 4.406 4.470 0.099 0.000 0.220 80 S C 1.856 176.497 174.600 0.068 0.000 1.031 80 S CA 0.894 59.137 58.200 0.070 0.000 0.996 80 S CB -0.213 63.016 63.200 0.048 0.000 0.882 80 S HN 0.272 nan 8.310 nan 0.000 0.445 81 I N 2.021 122.592 120.570 0.001 0.000 2.361 81 I HA -0.097 4.132 4.170 0.099 0.000 0.251 81 I C 1.718 177.867 176.117 0.054 0.000 1.133 81 I CA 1.088 62.407 61.300 0.032 0.000 1.413 81 I CB -0.329 37.656 38.000 -0.025 0.000 1.073 81 I HN 0.273 nan 8.210 nan 0.000 0.424 82 I N 0.023 120.597 120.570 0.006 0.000 2.286 82 I HA -0.217 4.012 4.170 0.099 0.000 0.245 82 I C 2.578 178.769 176.117 0.124 0.000 1.104 82 I CA 1.061 62.382 61.300 0.035 0.000 1.397 82 I CB -0.681 37.306 38.000 -0.020 0.000 1.072 82 I HN 0.243 nan 8.210 nan 0.000 0.417 83 A N 1.381 124.271 122.820 0.118 0.000 1.908 83 A HA -0.205 4.174 4.320 0.099 0.000 0.218 83 A C 2.275 179.904 177.584 0.074 0.000 1.181 83 A CA 1.667 53.782 52.037 0.129 0.000 0.627 83 A CB -0.841 18.271 19.000 0.186 0.000 0.818 83 A HN 0.392 nan 8.150 nan 0.000 0.445 84 I N -0.143 120.510 120.570 0.139 0.000 2.252 84 I HA -0.208 4.021 4.170 0.099 0.000 0.245 84 I C 2.151 178.280 176.117 0.020 0.000 1.102 84 I CA 0.761 62.124 61.300 0.106 0.000 1.385 84 I CB -0.318 37.864 38.000 0.303 0.000 1.064 84 I HN 0.239 nan 8.210 nan 0.000 0.414 85 I N 0.683 121.316 120.570 0.106 0.000 2.226 85 I HA -0.240 3.990 4.170 0.099 0.000 0.245 85 I C 2.681 178.835 176.117 0.062 0.000 1.100 85 I CA 1.528 62.909 61.300 0.136 0.000 1.374 85 I CB -1.289 36.876 38.000 0.274 0.000 1.057 85 I HN 0.284 nan 8.210 nan 0.000 0.413 86 R N 0.904 121.444 120.500 0.067 0.000 2.081 86 R HA -0.106 4.294 4.340 0.099 0.000 0.235 86 R C 2.302 178.533 176.300 -0.115 0.000 1.131 86 R CA 1.546 57.650 56.100 0.007 0.000 0.960 86 R CB -0.808 29.513 30.300 0.035 0.000 0.856 86 R HN 0.386 nan 8.270 nan 0.000 0.436 87 A N 1.210 123.871 122.820 -0.264 0.000 1.908 87 A HA -0.171 4.209 4.320 0.099 0.000 0.218 87 A C 2.309 179.718 177.584 -0.291 0.000 1.181 87 A CA 1.624 53.371 52.037 -0.483 0.000 0.627 87 A CB -0.478 17.727 19.000 -1.326 0.000 0.818 87 A HN 0.221 nan 8.150 nan 0.000 0.445 88 M N -0.573 118.894 119.600 -0.221 0.000 2.202 88 M HA -0.123 4.416 4.480 0.099 0.000 0.262 88 M C 2.242 178.448 176.300 -0.158 0.000 1.063 88 M CA 1.319 56.505 55.300 -0.191 0.000 1.097 88 M CB -0.594 31.848 32.600 -0.265 0.000 1.382 88 M HN 0.534 nan 8.290 nan 0.000 0.413 89 G N 0.487 109.213 108.800 -0.124 0.000 2.464 89 G HA2 -0.190 3.829 3.960 0.099 0.000 0.214 89 G HA3 -0.190 3.829 3.960 0.099 0.000 0.214 89 G C 1.535 176.392 174.900 -0.072 0.000 1.218 89 G CA 0.598 45.647 45.100 -0.086 0.000 0.794 89 G HN 0.364 nan 8.290 nan 0.000 0.542 90 R N 0.001 120.459 120.500 -0.071 0.000 2.096 90 R HA -0.017 4.383 4.340 0.099 0.000 0.240 90 R C 2.467 178.742 176.300 -0.042 0.000 1.139 90 R CA 1.238 57.309 56.100 -0.049 0.000 0.952 90 R CB -0.533 29.740 30.300 -0.045 0.000 0.854 90 R HN 0.328 nan 8.270 nan 0.000 0.436 91 L N 0.566 121.755 121.223 -0.056 0.000 2.599 91 L HA 0.072 4.472 4.340 0.099 0.000 0.230 91 L C 0.467 177.313 176.870 -0.040 0.000 1.141 91 L CA -0.050 54.770 54.840 -0.033 0.000 0.877 91 L CB -0.064 41.983 42.059 -0.020 0.000 1.009 91 L HN 0.088 nan 8.230 nan 0.000 0.447 92 K N 1.341 121.706 120.400 -0.058 0.000 3.150 92 K HA -0.191 4.189 4.320 0.099 0.000 0.267 92 K C -0.623 175.936 176.600 -0.070 0.000 1.028 92 K CA 0.488 56.740 56.287 -0.058 0.000 0.753 92 K CB -1.780 30.699 32.500 -0.035 0.000 1.288 92 K HN 0.338 nan 8.250 nan 0.000 0.473 93 I N 1.995 122.503 120.570 -0.104 0.000 2.321 93 I HA 0.217 4.446 4.170 0.099 0.000 0.291 93 I C 0.352 176.353 176.117 -0.194 0.000 0.998 93 I CA -0.847 60.386 61.300 -0.112 0.000 1.227 93 I CB 1.034 38.977 38.000 -0.095 0.000 1.368 93 I HN 0.165 nan 8.210 nan 0.000 0.466 94 D N 5.938 126.253 120.400 -0.140 0.000 2.283 94 D HA 0.257 4.957 4.640 0.099 0.000 0.248 94 D C -0.239 175.979 176.300 -0.136 0.000 1.072 94 D CA -0.189 53.716 54.000 -0.158 0.000 0.929 94 D CB 1.039 41.819 40.800 -0.033 0.000 1.182 94 D HN 0.071 nan 8.370 nan 0.000 0.433 95 F N 0.603 120.563 119.950 0.017 0.000 2.572 95 F HA 0.140 4.726 4.527 0.099 0.000 0.370 95 F C 1.985 177.789 175.800 0.007 0.000 1.103 95 F CA 0.019 58.028 58.000 0.015 0.000 1.286 95 F CB 0.375 39.386 39.000 0.017 0.000 1.105 95 F HN 0.432 nan 8.300 nan 0.000 0.583 96 G N 1.051 109.969 108.800 0.197 0.000 2.450 96 G HA2 -0.184 3.836 3.960 0.099 0.000 0.220 96 G HA3 -0.184 3.836 3.960 0.099 0.000 0.220 96 G C 0.077 175.034 174.900 0.096 0.000 1.130 96 G CA 0.808 45.969 45.100 0.103 0.000 0.760 96 G HN 0.595 nan 8.290 nan 0.000 0.557 97 D N -0.957 119.513 120.400 0.117 0.000 2.593 97 D HA 0.308 5.008 4.640 0.099 0.000 0.251 97 D C 0.784 177.117 176.300 0.055 0.000 1.140 97 D CA -0.474 53.560 54.000 0.057 0.000 0.855 97 D CB 1.783 42.587 40.800 0.007 0.000 1.267 97 D HN -0.098 nan 8.370 nan 0.000 0.532 98 S N 2.474 118.206 115.700 0.053 0.000 2.500 98 S HA -0.100 4.429 4.470 0.099 0.000 0.239 98 S C 1.814 176.384 174.600 -0.050 0.000 0.989 98 S CA 1.361 59.590 58.200 0.049 0.000 0.951 98 S CB -0.036 63.196 63.200 0.054 0.000 0.759 98 S HN 0.584 nan 8.310 nan 0.000 0.523 99 A N 2.088 124.859 122.820 -0.080 0.000 1.933 99 A HA -0.056 4.324 4.320 0.099 0.000 0.218 99 A C 2.109 179.563 177.584 -0.216 0.000 1.175 99 A CA 0.906 52.877 52.037 -0.110 0.000 0.628 99 A CB -0.455 18.496 19.000 -0.081 0.000 0.814 99 A HN 0.429 nan 8.150 nan 0.000 0.444 100 R N 0.024 120.302 120.500 -0.369 0.000 2.211 100 R HA -0.154 4.246 4.340 0.099 0.000 0.240 100 R C 2.184 178.011 176.300 -0.788 0.000 1.144 100 R CA 1.250 56.956 56.100 -0.656 0.000 0.992 100 R CB -1.300 28.390 30.300 -1.018 0.000 0.869 100 R HN 0.566 nan 8.270 nan 0.000 0.462 101 A N 1.209 123.664 122.820 -0.608 0.000 1.940 101 A HA -0.231 4.148 4.320 0.099 0.000 0.219 101 A C 2.247 179.772 177.584 -0.099 0.000 1.176 101 A CA 2.288 54.192 52.037 -0.222 0.000 0.631 101 A CB -0.918 18.086 19.000 0.006 0.000 0.814 101 A HN 0.526 nan 8.150 nan 0.000 0.446 102 D N -0.226 120.106 120.400 -0.113 0.000 2.123 102 D HA -0.144 4.555 4.640 0.099 0.000 0.200 102 D C 1.660 177.928 176.300 -0.054 0.000 0.976 102 D CA 1.289 55.255 54.000 -0.056 0.000 0.831 102 D CB -0.604 40.164 40.800 -0.055 0.000 0.974 102 D HN 0.465 nan 8.370 nan 0.000 0.469 103 D N 0.227 120.561 120.400 -0.109 0.000 2.092 103 D HA -0.045 4.655 4.640 0.099 0.000 0.193 103 D C 2.628 178.905 176.300 -0.038 0.000 0.994 103 D CA 1.743 55.691 54.000 -0.088 0.000 0.828 103 D CB -0.648 40.074 40.800 -0.130 0.000 0.963 103 D HN 0.441 nan 8.370 nan 0.000 0.450 104 A N 1.294 124.094 122.820 -0.033 0.000 1.859 104 A HA -0.246 4.133 4.320 0.099 0.000 0.217 104 A C 2.214 179.960 177.584 0.270 0.000 1.198 104 A CA 1.803 53.923 52.037 0.139 0.000 0.629 104 A CB -0.669 18.493 19.000 0.269 0.000 0.830 104 A HN 0.131 nan 8.150 nan 0.000 0.446 105 R N -1.135 119.484 120.500 0.199 0.000 2.105 105 R HA -0.178 4.221 4.340 0.099 0.000 0.239 105 R C 2.489 178.905 176.300 0.193 0.000 1.135 105 R CA 1.678 57.903 56.100 0.210 0.000 0.967 105 R CB -0.240 30.117 30.300 0.095 0.000 0.861 105 R HN 0.770 nan 8.270 nan 0.000 0.442 106 Q N 0.377 120.236 119.800 0.098 0.000 2.311 106 Q HA -0.099 4.300 4.340 0.099 0.000 0.203 106 Q C 1.984 177.998 176.000 0.024 0.000 0.954 106 Q CA 0.520 56.352 55.803 0.050 0.000 0.885 106 Q CB 0.142 28.883 28.738 0.005 0.000 0.963 106 Q HN 0.178 nan 8.270 nan 0.000 0.471 107 L N -0.116 121.103 121.223 -0.007 0.000 2.017 107 L HA -0.134 4.265 4.340 0.099 0.000 0.208 107 L C 1.547 178.280 176.870 -0.229 0.000 1.073 107 L CA 1.815 56.555 54.840 -0.167 0.000 0.745 107 L CB -0.507 41.371 42.059 -0.301 0.000 0.894 107 L HN 0.194 nan 8.230 nan 0.000 0.432 108 F N -1.703 118.251 119.950 0.007 0.000 2.293 108 F HA -0.114 4.473 4.527 0.099 0.000 0.300 108 F C 2.235 178.038 175.800 0.004 0.000 1.086 108 F CA 1.150 59.156 58.000 0.009 0.000 1.375 108 F CB -0.741 38.268 39.000 0.016 0.000 1.045 108 F HN -0.093 nan 8.300 nan 0.000 0.516 109 V N 0.054 120.061 119.914 0.155 0.000 2.273 109 V HA -0.228 3.952 4.120 0.099 0.000 0.242 109 V C 2.372 178.489 176.094 0.039 0.000 1.035 109 V CA 1.373 63.726 62.300 0.088 0.000 1.013 109 V CB -0.703 31.160 31.823 0.066 0.000 0.652 109 V HN 0.233 nan 8.190 nan 0.000 0.452 110 L N 0.258 121.487 121.223 0.009 0.000 2.021 110 L HA -0.267 4.132 4.340 0.099 0.000 0.215 110 L C 2.775 179.628 176.870 -0.028 0.000 1.074 110 L CA 1.901 56.730 54.840 -0.018 0.000 0.760 110 L CB -0.965 41.068 42.059 -0.044 0.000 0.889 110 L HN 0.408 nan 8.230 nan 0.000 0.433 111 A N 0.386 123.175 122.820 -0.051 0.000 1.849 111 A HA -0.160 4.220 4.320 0.099 0.000 0.217 111 A C 1.875 179.453 177.584 -0.009 0.000 1.202 111 A CA 1.733 53.736 52.037 -0.057 0.000 0.629 111 A CB -1.414 17.525 19.000 -0.102 0.000 0.834 111 A HN 0.450 nan 8.150 nan 0.000 0.447 112 G N -1.864 106.950 108.800 0.023 0.000 3.284 112 G HA2 0.459 4.479 3.960 0.099 0.000 0.251 112 G HA3 0.459 4.479 3.960 0.099 0.000 0.251 112 G C 0.361 175.280 174.900 0.031 0.000 0.913 112 G CA 0.776 45.899 45.100 0.039 0.000 1.947 112 G HN 1.402 nan 8.290 nan 0.000 0.635 113 A N -0.942 121.890 122.820 0.020 0.000 2.408 113 A HA 0.596 4.975 4.320 0.099 0.000 0.195 113 A C 0.753 178.349 177.584 0.019 0.000 2.215 113 A CA 0.498 52.546 52.037 0.019 0.000 1.224 113 A CB -0.374 18.637 19.000 0.018 0.000 0.924 113 A HN 1.332 nan 8.150 nan 0.000 0.450 114 A N 1.819 124.648 122.820 0.016 0.000 2.253 114 A HA 0.569 4.949 4.320 0.099 0.000 0.316 114 A C 0.178 177.792 177.584 0.050 0.000 1.327 114 A CA 0.051 52.105 52.037 0.029 0.000 0.917 114 A CB -0.321 18.675 19.000 -0.006 0.000 1.162 114 A HN 0.676 nan 8.150 nan 0.000 0.535 115 E N 3.403 123.643 120.200 0.067 0.000 2.652 115 E HA 0.012 4.421 4.350 0.099 0.000 0.255 115 E C -0.565 176.099 176.600 0.108 0.000 0.952 115 E CA 0.144 56.587 56.400 0.072 0.000 0.947 115 E CB 0.122 29.857 29.700 0.058 0.000 0.912 115 E HN 0.650 nan 8.360 nan 0.000 0.489 116 E N 2.528 122.780 120.200 0.087 0.000 2.534 116 E HA 0.032 4.442 4.350 0.099 0.000 0.264 116 E C 1.020 177.716 176.600 0.160 0.000 0.981 116 E CA 0.757 57.222 56.400 0.108 0.000 0.948 116 E CB 0.270 30.010 29.700 0.067 0.000 0.934 116 E HN 0.915 nan 8.360 nan 0.000 0.459 117 G N 2.114 111.054 108.800 0.233 0.000 2.284 117 G HA2 -0.301 3.719 3.960 0.099 0.000 0.230 117 G HA3 -0.301 3.719 3.960 0.099 0.000 0.230 117 G C -0.219 174.976 174.900 0.491 0.000 1.021 117 G CA 0.047 45.312 45.100 0.275 0.000 0.619 117 G HN 0.469 nan 8.290 nan 0.000 0.510 118 F N 1.135 121.224 119.950 0.232 0.000 2.546 118 F HA 0.857 5.444 4.527 0.099 0.000 0.320 118 F C -0.136 175.571 175.800 -0.156 0.000 1.076 118 F CA -1.209 56.874 58.000 0.138 0.000 0.928 118 F CB 1.890 40.925 39.000 0.058 0.000 1.189 118 F HN 0.110 nan 8.300 nan 0.000 0.465 119 M N 5.540 124.467 119.600 -1.122 0.000 2.204 119 M HA 0.315 4.854 4.480 0.099 0.000 0.293 119 M C -0.919 174.880 176.300 -0.836 0.000 0.994 119 M CA -0.499 54.227 55.300 -0.958 0.000 0.925 119 M CB 1.555 33.354 32.600 -1.335 0.000 1.577 119 M HN 0.812 nan 8.290 nan 0.000 0.439 120 T N 1.695 116.042 114.554 -0.344 0.000 2.868 120 T HA 0.445 4.855 4.350 0.099 0.000 0.292 120 T C 1.148 175.755 174.700 -0.156 0.000 1.028 120 T CA -0.063 61.967 62.100 -0.117 0.000 1.059 120 T CB 1.261 70.145 68.868 0.026 0.000 0.991 120 T HN 0.755 nan 8.240 nan 0.000 0.531 121 A N 0.361 123.138 122.820 -0.071 0.000 2.125 121 A HA -0.028 4.351 4.320 0.099 0.000 0.219 121 A C 2.209 179.752 177.584 -0.069 0.000 1.156 121 A CA 1.680 53.674 52.037 -0.071 0.000 0.671 121 A CB -0.945 18.040 19.000 -0.025 0.000 0.794 121 A HN 0.954 nan 8.150 nan 0.000 0.459 122 E N -0.361 119.803 120.200 -0.059 0.000 2.051 122 E HA -0.079 4.330 4.350 0.099 0.000 0.189 122 E C 1.754 178.306 176.600 -0.079 0.000 0.979 122 E CA 0.953 57.321 56.400 -0.054 0.000 0.803 122 E CB -0.402 29.277 29.700 -0.034 0.000 0.761 122 E HN 0.344 nan 8.360 nan 0.000 0.451 123 L N 0.458 121.617 121.223 -0.108 0.000 2.056 123 L HA 0.074 4.474 4.340 0.099 0.000 0.207 123 L C 2.176 178.955 176.870 -0.151 0.000 1.078 123 L CA 2.095 56.854 54.840 -0.136 0.000 0.749 123 L CB -1.065 40.889 42.059 -0.175 0.000 0.901 123 L HN 0.199 nan 8.230 nan 0.000 0.433 124 A N -0.643 122.072 122.820 -0.176 0.000 1.940 124 A HA -0.114 4.265 4.320 0.099 0.000 0.219 124 A C 2.331 179.852 177.584 -0.106 0.000 1.176 124 A CA 1.663 53.600 52.037 -0.166 0.000 0.631 124 A CB -1.510 17.383 19.000 -0.179 0.000 0.814 124 A HN 0.520 nan 8.150 nan 0.000 0.446 125 G N -0.645 108.104 108.800 -0.086 0.000 2.404 125 G HA2 -0.100 3.920 3.960 0.099 0.000 0.215 125 G HA3 -0.100 3.920 3.960 0.099 0.000 0.215 125 G C 1.525 176.394 174.900 -0.052 0.000 1.174 125 G CA 1.153 46.217 45.100 -0.059 0.000 0.780 125 G HN 0.306 nan 8.290 nan 0.000 0.537 126 V N 1.225 121.101 119.914 -0.063 0.000 2.332 126 V HA -0.200 3.979 4.120 0.099 0.000 0.248 126 V C 2.811 178.877 176.094 -0.047 0.000 1.055 126 V CA 1.736 64.000 62.300 -0.060 0.000 1.038 126 V CB -0.375 31.405 31.823 -0.072 0.000 0.651 126 V HN 0.406 nan 8.190 nan 0.000 0.450 127 I N -0.755 119.780 120.570 -0.059 0.000 2.202 127 I HA -0.245 3.984 4.170 0.099 0.000 0.242 127 I C 2.570 178.705 176.117 0.031 0.000 1.091 127 I CA 1.611 62.889 61.300 -0.036 0.000 1.368 127 I CB -0.454 37.489 38.000 -0.094 0.000 1.058 127 I HN 0.223 nan 8.210 nan 0.000 0.410 128 K N 0.533 120.940 120.400 0.011 0.000 2.063 128 K HA -0.168 4.212 4.320 0.099 0.000 0.208 128 K C 2.313 178.955 176.600 0.069 0.000 1.048 128 K CA 1.387 57.710 56.287 0.059 0.000 0.928 128 K CB -0.071 32.438 32.500 0.013 0.000 0.713 128 K HN 0.258 nan 8.250 nan 0.000 0.442 129 R N 0.355 120.868 120.500 0.022 0.000 2.090 129 R HA -0.046 4.353 4.340 0.099 0.000 0.228 129 R C 2.346 178.660 176.300 0.023 0.000 1.110 129 R CA 0.944 57.047 56.100 0.004 0.000 0.973 129 R CB -0.250 30.031 30.300 -0.031 0.000 0.869 129 R HN 0.174 nan 8.270 nan 0.000 0.440 130 L N -0.558 120.695 121.223 0.050 0.000 2.056 130 L HA -0.165 4.235 4.340 0.099 0.000 0.207 130 L C 2.430 179.417 176.870 0.195 0.000 1.078 130 L CA 1.145 56.048 54.840 0.105 0.000 0.749 130 L CB -0.496 41.629 42.059 0.110 0.000 0.901 130 L HN 0.430 nan 8.230 nan 0.000 0.433 131 W N 1.461 122.750 121.300 -0.019 0.000 2.425 131 W HA -0.197 4.522 4.660 0.098 0.000 0.277 131 W C 2.356 178.850 176.519 -0.041 0.000 1.231 131 W CA 0.986 58.303 57.345 -0.045 0.000 1.248 131 W CB 0.134 29.544 29.460 -0.083 0.000 1.117 131 W HN 0.087 nan 8.180 nan 0.000 0.568 132 K N 1.633 122.005 120.400 -0.047 0.000 2.228 132 K HA -0.127 4.253 4.320 0.099 0.000 0.202 132 K C -0.420 176.106 176.600 -0.123 0.000 1.051 132 K CA 0.741 56.939 56.287 -0.149 0.000 0.960 132 K CB -0.831 31.636 32.500 -0.054 0.000 0.743 132 K HN -0.021 nan 8.250 nan 0.000 0.458 133 D N 0.771 121.149 120.400 -0.036 0.000 2.493 133 D HA -0.066 4.633 4.640 0.099 0.000 0.240 133 D C 1.095 177.393 176.300 -0.003 0.000 1.142 133 D CA 0.433 54.446 54.000 0.022 0.000 0.872 133 D CB 1.117 42.003 40.800 0.142 0.000 1.173 133 D HN 0.185 nan 8.370 nan 0.000 0.467 134 S N 2.096 117.797 115.700 0.001 0.000 2.399 134 S HA -0.109 4.421 4.470 0.099 0.000 0.231 134 S C 2.077 176.687 174.600 0.017 0.000 1.022 134 S CA 0.764 58.956 58.200 -0.013 0.000 0.983 134 S CB -0.472 62.725 63.200 -0.006 0.000 0.803 134 S HN 0.566 nan 8.310 nan 0.000 0.480 135 G N 1.434 110.272 108.800 0.063 0.000 2.404 135 G HA2 -0.101 3.918 3.960 0.099 0.000 0.215 135 G HA3 -0.101 3.918 3.960 0.099 0.000 0.215 135 G C 1.440 176.357 174.900 0.029 0.000 1.174 135 G CA 0.943 46.067 45.100 0.040 0.000 0.780 135 G HN 0.473 nan 8.290 nan 0.000 0.537 136 V N 0.376 120.349 119.914 0.098 0.000 2.427 136 V HA -0.155 4.024 4.120 0.099 0.000 0.248 136 V C 2.973 179.129 176.094 0.103 0.000 1.051 136 V CA 1.699 64.073 62.300 0.123 0.000 1.048 136 V CB -0.275 31.679 31.823 0.219 0.000 0.666 136 V HN 0.278 nan 8.190 nan 0.000 0.456 137 Q N -0.318 119.475 119.800 -0.011 0.000 2.167 137 Q HA -0.095 4.305 4.340 0.099 0.000 0.202 137 Q C 2.421 178.483 176.000 0.102 0.000 0.970 137 Q CA 1.697 57.470 55.803 -0.051 0.000 0.855 137 Q CB -0.540 28.081 28.738 -0.195 0.000 0.911 137 Q HN 0.658 nan 8.270 nan 0.000 0.438 138 A N 0.139 122.997 122.820 0.064 0.000 1.902 138 A HA -0.195 4.184 4.320 0.099 0.000 0.217 138 A C 2.483 180.129 177.584 0.103 0.000 1.181 138 A CA 1.555 53.630 52.037 0.063 0.000 0.623 138 A CB -1.143 17.874 19.000 0.029 0.000 0.818 138 A HN 0.516 nan 8.150 nan 0.000 0.443 139 C N -1.559 117.816 119.300 0.125 0.000 2.440 139 C HA -0.050 4.469 4.460 0.099 0.000 0.278 139 C C 2.427 177.614 174.990 0.328 0.000 1.295 139 C CA 1.014 60.138 59.018 0.176 0.000 1.738 139 C CB -1.597 26.202 27.740 0.099 0.000 1.987 139 C HN 0.644 nan 8.230 nan 0.000 0.492 140 F N 2.620 122.689 119.950 0.197 0.000 2.161 140 F HA -0.079 4.508 4.527 0.100 0.000 0.300 140 F C 2.007 177.896 175.800 0.148 0.000 1.089 140 F CA 2.037 60.187 58.000 0.250 0.000 1.282 140 F CB -0.636 38.502 39.000 0.230 0.000 1.010 140 F HN 0.257 nan 8.300 nan 0.000 0.485 141 N N 0.600 119.327 118.700 0.045 0.000 2.512 141 N HA -0.064 4.736 4.740 0.099 0.000 0.183 141 N C 0.965 176.406 175.510 -0.115 0.000 1.073 141 N CA 0.724 53.717 53.050 -0.095 0.000 0.911 141 N CB -0.266 38.234 38.487 0.022 0.000 0.964 141 N HN 0.428 nan 8.380 nan 0.000 0.447 142 R N 0.172 120.651 120.500 -0.034 0.000 2.552 142 R HA 0.137 4.537 4.340 0.099 0.000 0.314 142 R C 1.481 177.695 176.300 -0.142 0.000 1.041 142 R CA -0.053 56.033 56.100 -0.024 0.000 1.076 142 R CB 0.194 30.544 30.300 0.083 0.000 1.290 142 R HN 0.127 nan 8.270 nan 0.000 0.563 143 S N 1.350 116.808 115.700 -0.404 0.000 2.462 143 S HA -0.249 4.281 4.470 0.099 0.000 0.243 143 S C 1.864 176.012 174.600 -0.752 0.000 1.003 143 S CA 1.096 58.702 58.200 -0.991 0.000 0.970 143 S CB -0.196 62.565 63.200 -0.731 0.000 0.762 143 S HN 0.490 nan 8.310 nan 0.000 0.510 144 R N 1.003 121.268 120.500 -0.392 0.000 2.235 144 R HA 0.109 4.509 4.340 0.099 0.000 0.213 144 R C 1.635 177.832 176.300 -0.172 0.000 1.059 144 R CA 1.332 57.277 56.100 -0.259 0.000 0.997 144 R CB -0.537 29.643 30.300 -0.200 0.000 0.884 144 R HN 0.511 nan 8.270 nan 0.000 0.462 145 E N 0.238 120.369 120.200 -0.116 0.000 2.435 145 E HA -0.000 4.409 4.350 0.099 0.000 0.195 145 E C -0.351 176.337 176.600 0.146 0.000 1.029 145 E CA 0.457 56.881 56.400 0.041 0.000 0.865 145 E CB 0.157 29.927 29.700 0.117 0.000 0.833 145 E HN 0.486 nan 8.360 nan 0.000 0.510 146 Y N -1.891 118.404 120.300 -0.008 0.000 2.965 146 Y HA 0.487 5.098 4.550 0.101 0.000 0.310 146 Y C -0.863 175.044 175.900 0.012 0.000 1.480 146 Y CA -1.493 56.613 58.100 0.009 0.000 1.094 146 Y CB 0.677 39.151 38.460 0.023 0.000 1.377 146 Y HN -0.391 nan 8.280 nan 0.000 0.514 147 Q N 1.542 121.468 119.800 0.211 0.000 2.462 147 Q HA 0.470 4.869 4.340 0.099 0.000 0.247 147 Q C -1.851 174.240 176.000 0.151 0.000 1.044 147 Q CA -0.604 55.252 55.803 0.089 0.000 0.803 147 Q CB 1.885 30.683 28.738 0.099 0.000 1.190 147 Q HN 0.553 nan 8.270 nan 0.000 0.507 148 L N 3.622 124.857 121.223 0.020 0.000 2.287 148 L HA 0.341 4.741 4.340 0.099 0.000 0.287 148 L C -0.308 176.606 176.870 0.074 0.000 1.022 148 L CA -0.448 54.460 54.840 0.113 0.000 0.814 148 L CB 1.088 43.197 42.059 0.084 0.000 1.217 148 L HN 0.535 nan 8.230 nan 0.000 0.420 149 N N 1.837 120.601 118.700 0.107 0.000 2.374 149 N HA -0.032 4.768 4.740 0.099 0.000 0.241 149 N C -0.354 175.206 175.510 0.082 0.000 1.262 149 N CA 0.034 53.134 53.050 0.083 0.000 0.880 149 N CB 0.407 38.948 38.487 0.091 0.000 1.105 149 N HN 0.491 nan 8.380 nan 0.000 0.438 150 D N 0.686 121.119 120.400 0.054 0.000 2.870 150 D HA 0.076 4.775 4.640 0.099 0.000 0.241 150 D C -0.122 176.194 176.300 0.026 0.000 1.234 150 D CA 0.238 54.268 54.000 0.051 0.000 0.844 150 D CB -0.218 40.601 40.800 0.033 0.000 1.051 150 D HN 0.540 nan 8.370 nan 0.000 0.469 151 S N -0.760 114.963 115.700 0.039 0.000 2.628 151 S HA 0.155 4.685 4.470 0.099 0.000 0.246 151 S C 1.889 176.517 174.600 0.046 0.000 1.062 151 S CA 0.038 58.216 58.200 -0.036 0.000 1.028 151 S CB 0.895 64.070 63.200 -0.042 0.000 0.985 151 S HN 0.331 nan 8.310 nan 0.000 0.551 152 A N 2.384 125.270 122.820 0.111 0.000 1.873 152 A HA -0.037 4.343 4.320 0.099 0.000 0.218 152 A C 2.301 179.833 177.584 -0.087 0.000 1.193 152 A CA 2.087 54.165 52.037 0.067 0.000 0.629 152 A CB -1.267 17.822 19.000 0.148 0.000 0.826 152 A HN 0.548 nan 8.150 nan 0.000 0.447 153 A N -1.573 121.274 122.820 0.044 0.000 1.865 153 A HA -0.176 4.204 4.320 0.099 0.000 0.217 153 A C 2.154 179.695 177.584 -0.071 0.000 1.191 153 A CA 1.896 53.930 52.037 -0.005 0.000 0.623 153 A CB -1.092 18.093 19.000 0.308 0.000 0.826 153 A HN 0.825 nan 8.150 nan 0.000 0.444 154 Y N -0.830 119.384 120.300 -0.143 0.000 2.102 154 Y HA -0.341 4.268 4.550 0.099 0.000 0.280 154 Y C 2.195 177.954 175.900 -0.235 0.000 1.178 154 Y CA 2.475 60.435 58.100 -0.234 0.000 1.146 154 Y CB -0.435 37.779 38.460 -0.410 0.000 0.968 154 Y HN 0.403 nan 8.280 nan 0.000 0.504 155 Y N -0.870 119.381 120.300 -0.081 0.000 2.269 155 Y HA -0.053 4.557 4.550 0.100 0.000 0.294 155 Y C 2.337 178.028 175.900 -0.349 0.000 1.120 155 Y CA 0.913 58.898 58.100 -0.191 0.000 1.159 155 Y CB -0.755 37.667 38.460 -0.062 0.000 1.024 155 Y HN 0.078 nan 8.280 nan 0.000 0.532 156 L N -0.020 120.978 121.223 -0.375 0.000 2.191 156 L HA -0.221 4.178 4.340 0.099 0.000 0.212 156 L C 1.758 178.247 176.870 -0.635 0.000 1.103 156 L CA 0.982 55.335 54.840 -0.811 0.000 0.769 156 L CB -0.375 40.588 42.059 -1.826 0.000 0.908 156 L HN 0.287 nan 8.230 nan 0.000 0.438 157 N N 0.007 118.511 118.700 -0.327 0.000 2.250 157 N HA -0.116 4.684 4.740 0.099 0.000 0.181 157 N C 0.856 176.308 175.510 -0.097 0.000 1.017 157 N CA 1.052 54.075 53.050 -0.045 0.000 0.866 157 N CB -0.141 38.348 38.487 0.003 0.000 0.985 157 N HN 0.269 nan 8.380 nan 0.000 0.429 158 D N 0.753 121.042 120.400 -0.185 0.000 2.323 158 D HA 0.103 4.802 4.640 0.099 0.000 0.239 158 D C 1.652 177.859 176.300 -0.155 0.000 1.129 158 D CA -0.077 53.819 54.000 -0.174 0.000 0.865 158 D CB -0.234 40.419 40.800 -0.245 0.000 0.913 158 D HN 0.178 nan 8.370 nan 0.000 0.517 159 L N 0.334 121.472 121.223 -0.142 0.000 2.081 159 L HA -0.227 4.172 4.340 0.099 0.000 0.212 159 L C 1.783 178.578 176.870 -0.125 0.000 1.080 159 L CA 1.090 55.845 54.840 -0.142 0.000 0.754 159 L CB -0.198 41.792 42.059 -0.115 0.000 0.893 159 L HN 0.092 nan 8.230 nan 0.000 0.433 160 D N -0.317 120.030 120.400 -0.088 0.000 2.108 160 D HA -0.253 4.447 4.640 0.099 0.000 0.190 160 D C 2.141 178.391 176.300 -0.084 0.000 0.995 160 D CA 1.557 55.515 54.000 -0.069 0.000 0.834 160 D CB -0.183 40.590 40.800 -0.044 0.000 0.967 160 D HN 0.243 nan 8.370 nan 0.000 0.446 161 R N 0.354 120.799 120.500 -0.091 0.000 2.075 161 R HA -0.131 4.269 4.340 0.099 0.000 0.230 161 R C 2.413 178.579 176.300 -0.222 0.000 1.140 161 R CA 1.150 57.200 56.100 -0.082 0.000 0.928 161 R CB -0.304 29.967 30.300 -0.048 0.000 0.834 161 R HN 0.062 nan 8.270 nan 0.000 0.429 162 I N 1.329 121.652 120.570 -0.411 0.000 2.185 162 I HA -0.273 3.956 4.170 0.099 0.000 0.246 162 I C 2.500 178.371 176.117 -0.410 0.000 1.088 162 I CA 1.768 62.594 61.300 -0.789 0.000 1.347 162 I CB -1.620 36.096 38.000 -0.474 0.000 1.041 162 I HN 0.390 nan 8.210 nan 0.000 0.415 163 A N -0.006 122.675 122.820 -0.231 0.000 1.930 163 A HA -0.141 4.238 4.320 0.099 0.000 0.217 163 A C 1.374 178.863 177.584 -0.159 0.000 1.175 163 A CA 0.334 52.245 52.037 -0.209 0.000 0.627 163 A CB -0.615 18.267 19.000 -0.196 0.000 0.815 163 A HN 0.505 nan 8.150 nan 0.000 0.443 164 Q N 0.198 119.950 119.800 -0.081 0.000 2.283 164 Q HA 0.019 4.418 4.340 0.099 0.000 0.301 164 Q C -1.482 174.554 176.000 0.060 0.000 1.063 164 Q CA -0.726 55.074 55.803 -0.005 0.000 0.952 164 Q CB 0.510 29.272 28.738 0.039 0.000 1.166 164 Q HN 0.378 nan 8.270 nan 0.000 0.381 165 P HA -0.151 nan 4.420 nan 0.000 0.226 165 P C 0.055 177.491 177.300 0.228 0.000 1.153 165 P CA 1.207 64.410 63.100 0.172 0.000 0.777 165 P CB 0.170 32.054 31.700 0.307 0.000 0.794 166 N N -1.522 117.280 118.700 0.171 0.000 2.313 166 N HA -0.094 4.705 4.740 0.099 0.000 0.207 166 N C 0.149 175.745 175.510 0.143 0.000 1.141 166 N CA -0.741 52.391 53.050 0.136 0.000 0.830 166 N CB -1.290 37.254 38.487 0.095 0.000 1.008 166 N HN 0.080 nan 8.380 nan 0.000 0.481 167 Y N 1.648 121.979 120.300 0.052 0.000 2.526 167 Y HA 0.284 4.893 4.550 0.099 0.000 0.330 167 Y C -0.377 175.529 175.900 0.010 0.000 1.156 167 Y CA -0.864 57.252 58.100 0.027 0.000 1.419 167 Y CB 0.316 38.794 38.460 0.031 0.000 1.250 167 Y HN 0.060 nan 8.280 nan 0.000 0.540 168 I N 9.573 129.742 120.570 -0.668 0.000 2.439 168 I HA 0.287 4.517 4.170 0.099 0.000 0.283 168 I C -2.402 173.191 176.117 -0.873 0.000 1.023 168 I CA -2.249 58.652 61.300 -0.665 0.000 1.100 168 I CB 1.692 39.537 38.000 -0.259 0.000 1.238 168 I HN 0.520 nan 8.210 nan 0.000 0.445 169 P HA -0.004 nan 4.420 nan 0.000 0.264 169 P C 0.115 177.299 177.300 -0.193 0.000 1.183 169 P CA 0.212 63.048 63.100 -0.440 0.000 0.763 169 P CB 0.439 31.996 31.700 -0.239 0.000 0.807 170 T N -0.551 113.976 114.554 -0.045 0.000 2.814 170 T HA 0.149 4.559 4.350 0.099 0.000 0.284 170 T C 1.216 175.867 174.700 -0.082 0.000 0.998 170 T CA -0.312 61.765 62.100 -0.038 0.000 0.935 170 T CB 0.561 69.445 68.868 0.025 0.000 1.167 170 T HN 0.375 nan 8.240 nan 0.000 0.545 171 Q N -0.405 119.353 119.800 -0.070 0.000 2.050 171 Q HA -0.189 4.210 4.340 0.099 0.000 0.202 171 Q C 2.403 178.316 176.000 -0.145 0.000 0.980 171 Q CA 1.627 57.363 55.803 -0.112 0.000 0.840 171 Q CB -0.274 28.442 28.738 -0.036 0.000 0.898 171 Q HN 0.770 nan 8.270 nan 0.000 0.424 172 Q N 0.519 120.279 119.800 -0.066 0.000 2.181 172 Q HA -0.183 4.216 4.340 0.099 0.000 0.205 172 Q C 1.204 177.150 176.000 -0.090 0.000 0.980 172 Q CA 1.919 57.678 55.803 -0.073 0.000 0.862 172 Q CB -0.063 28.691 28.738 0.026 0.000 0.905 172 Q HN 0.447 nan 8.270 nan 0.000 0.429 173 D N -1.182 119.242 120.400 0.040 0.000 2.097 173 D HA -0.116 4.584 4.640 0.099 0.000 0.197 173 D C 1.777 178.065 176.300 -0.020 0.000 0.984 173 D CA 1.384 55.492 54.000 0.180 0.000 0.826 173 D CB -0.080 40.880 40.800 0.268 0.000 0.973 173 D HN 0.173 nan 8.370 nan 0.000 0.460 174 V N 1.244 120.992 119.914 -0.276 0.000 2.515 174 V HA -0.157 4.022 4.120 0.099 0.000 0.250 174 V C 2.579 178.348 176.094 -0.541 0.000 1.058 174 V CA 0.813 62.730 62.300 -0.638 0.000 1.064 174 V CB -0.351 30.740 31.823 -1.221 0.000 0.675 174 V HN 0.200 nan 8.190 nan 0.000 0.461 175 L N -0.327 120.652 121.223 -0.407 0.000 2.131 175 L HA -0.107 4.293 4.340 0.099 0.000 0.210 175 L C 2.627 179.340 176.870 -0.262 0.000 1.092 175 L CA 1.322 55.984 54.840 -0.297 0.000 0.759 175 L CB -0.202 41.716 42.059 -0.235 0.000 0.903 175 L HN 0.225 nan 8.230 nan 0.000 0.435 176 R N -0.188 120.119 120.500 -0.323 0.000 2.297 176 R HA 0.044 4.443 4.340 0.099 0.000 0.197 176 R C 1.037 177.292 176.300 -0.075 0.000 0.943 176 R CA 0.616 56.493 56.100 -0.372 0.000 1.038 176 R CB -0.820 28.924 30.300 -0.925 0.000 0.957 176 R HN 0.469 nan 8.270 nan 0.000 0.484 177 T N -0.257 114.318 114.554 0.034 0.000 2.640 177 T HA 0.195 4.604 4.350 0.099 0.000 0.316 177 T C 0.232 174.991 174.700 0.099 0.000 1.036 177 T CA -0.295 61.895 62.100 0.150 0.000 1.009 177 T CB 0.833 69.785 68.868 0.140 0.000 1.017 177 T HN 0.131 nan 8.240 nan 0.000 0.530 178 R N 0.315 120.883 120.500 0.113 0.000 2.569 178 R HA 0.547 4.947 4.340 0.099 0.000 0.293 178 R C -0.294 176.051 176.300 0.076 0.000 1.186 178 R CA -0.712 55.438 56.100 0.083 0.000 0.956 178 R CB 1.798 32.148 30.300 0.085 0.000 1.196 178 R HN 0.689 nan 8.270 nan 0.000 0.444 179 V N -0.975 118.981 119.914 0.071 0.000 3.770 179 V HA 0.580 4.759 4.120 0.099 0.000 0.288 179 V C -0.204 175.916 176.094 0.042 0.000 1.291 179 V CA -1.040 61.293 62.300 0.055 0.000 0.948 179 V CB 0.875 32.735 31.823 0.061 0.000 1.269 179 V HN 0.446 nan 8.190 nan 0.000 0.469 180 K N 1.039 121.458 120.400 0.032 0.000 2.227 180 K HA 0.464 4.843 4.320 0.099 0.000 0.280 180 K C -0.252 176.363 176.600 0.026 0.000 1.041 180 K CA 0.205 56.508 56.287 0.026 0.000 0.905 180 K CB 1.312 33.822 32.500 0.017 0.000 1.068 180 K HN 0.788 nan 8.250 nan 0.000 0.470 181 T N 1.792 116.361 114.554 0.025 0.000 3.465 181 T HA 0.038 4.447 4.350 0.099 0.000 0.323 181 T C -0.120 174.588 174.700 0.014 0.000 1.774 181 T CA -0.766 61.347 62.100 0.021 0.000 1.348 181 T CB -0.798 68.085 68.868 0.024 0.000 1.147 181 T HN 0.617 nan 8.240 nan 0.000 0.778 182 T N 0.789 115.350 114.554 0.011 0.000 2.776 182 T HA 0.575 4.984 4.350 0.099 0.000 0.292 182 T C 1.276 175.976 174.700 0.000 0.000 0.921 182 T CA 0.177 62.280 62.100 0.006 0.000 1.038 182 T CB 0.206 69.078 68.868 0.006 0.000 0.910 182 T HN 0.985 nan 8.240 nan 0.000 0.536 183 G N 4.047 112.841 108.800 -0.010 0.000 2.669 183 G HA2 -0.164 3.855 3.960 0.099 0.000 0.250 183 G HA3 -0.164 3.855 3.960 0.099 0.000 0.250 183 G C -0.487 174.396 174.900 -0.028 0.000 1.247 183 G CA -0.215 44.872 45.100 -0.023 0.000 0.958 183 G HN 0.954 nan 8.290 nan 0.000 0.559 184 I N 0.858 121.425 120.570 -0.005 0.000 2.466 184 I HA 0.506 4.736 4.170 0.099 0.000 0.289 184 I C 0.187 176.326 176.117 0.036 0.000 1.026 184 I CA -1.042 60.271 61.300 0.022 0.000 1.078 184 I CB 2.125 40.163 38.000 0.065 0.000 1.249 184 I HN 0.391 nan 8.210 nan 0.000 0.429 185 V N 5.339 125.266 119.914 0.021 0.000 2.686 185 V HA 0.474 4.654 4.120 0.099 0.000 0.295 185 V C -0.030 176.008 176.094 -0.093 0.000 1.057 185 V CA -0.228 62.063 62.300 -0.015 0.000 1.012 185 V CB 1.506 33.327 31.823 -0.002 0.000 1.006 185 V HN 0.907 nan 8.190 nan 0.000 0.477 186 E N 2.269 122.372 120.200 -0.161 0.000 2.423 186 E HA 0.732 5.141 4.350 0.099 0.000 0.280 186 E C -1.610 174.841 176.600 -0.248 0.000 1.030 186 E CA -0.716 55.470 56.400 -0.356 0.000 0.812 186 E CB 2.613 31.881 29.700 -0.720 0.000 1.313 186 E HN 0.658 nan 8.360 nan 0.000 0.456 187 T N 0.688 115.052 114.554 -0.316 0.000 2.956 187 T HA 0.471 4.880 4.350 0.099 0.000 0.312 187 T C -1.396 173.183 174.700 -0.202 0.000 1.151 187 T CA -0.903 61.133 62.100 -0.106 0.000 1.024 187 T CB 0.962 69.857 68.868 0.045 0.000 1.140 187 T HN 0.499 nan 8.240 nan 0.000 0.473 188 H N 1.588 120.690 119.070 0.053 0.000 2.466 188 H HA 0.760 5.376 4.556 0.100 0.000 0.338 188 H C -0.658 174.788 175.328 0.198 0.000 1.091 188 H CA -0.974 55.097 56.048 0.037 0.000 1.207 188 H CB 1.060 30.822 29.762 0.001 0.000 1.466 188 H HN 0.758 nan 8.280 nan 0.000 0.493 189 F N -1.335 118.739 119.950 0.208 0.000 2.672 189 F HA 0.531 5.118 4.527 0.098 0.000 0.311 189 F C -1.251 174.733 175.800 0.306 0.000 1.113 189 F CA -0.915 57.200 58.000 0.192 0.000 0.996 189 F CB 0.984 40.032 39.000 0.079 0.000 1.286 189 F HN 0.312 nan 8.300 nan 0.000 0.441 190 T N 4.084 118.915 114.554 0.461 0.000 2.767 190 T HA 0.601 5.011 4.350 0.099 0.000 0.288 190 T C -1.719 173.348 174.700 0.612 0.000 0.963 190 T CA -0.093 62.248 62.100 0.401 0.000 1.019 190 T CB 0.703 69.725 68.868 0.257 0.000 0.923 190 T HN 0.559 nan 8.240 nan 0.000 0.468 191 F N 3.150 123.354 119.950 0.422 0.000 2.574 191 F HA 0.394 4.979 4.527 0.098 0.000 0.313 191 F C -0.046 175.943 175.800 0.316 0.000 1.130 191 F CA -1.784 56.459 58.000 0.404 0.000 0.936 191 F CB 1.211 40.411 39.000 0.334 0.000 1.219 191 F HN 0.599 nan 8.300 nan 0.000 0.445 192 K N 5.142 125.407 120.400 -0.225 0.000 3.278 192 K HA -0.241 4.139 4.320 0.099 0.000 0.270 192 K C -0.360 176.163 176.600 -0.127 0.000 0.955 192 K CA 1.199 57.308 56.287 -0.297 0.000 0.723 192 K CB -1.099 31.066 32.500 -0.558 0.000 1.382 192 K HN 0.827 nan 8.250 nan 0.000 0.461 193 D N -0.846 119.523 120.400 -0.052 0.000 2.737 193 D HA -0.228 4.472 4.640 0.099 0.000 0.233 193 D C -0.213 175.967 176.300 -0.201 0.000 1.155 193 D CA 1.388 55.328 54.000 -0.101 0.000 0.667 193 D CB -0.585 40.156 40.800 -0.099 0.000 1.060 193 D HN 0.409 nan 8.370 nan 0.000 0.427 194 L N 0.072 121.198 121.223 -0.163 0.000 2.342 194 L HA 0.314 4.714 4.340 0.099 0.000 0.271 194 L C 0.629 177.308 176.870 -0.318 0.000 1.008 194 L CA -0.841 53.805 54.840 -0.323 0.000 0.818 194 L CB 1.858 43.651 42.059 -0.443 0.000 1.296 194 L HN -0.048 nan 8.230 nan 0.000 0.427 195 H N 2.917 121.848 119.070 -0.232 0.000 2.914 195 H HA 0.238 4.853 4.556 0.099 0.000 0.264 195 H C -0.684 174.465 175.328 -0.298 0.000 1.433 195 H CA -0.336 55.613 56.048 -0.165 0.000 1.342 195 H CB -0.151 29.553 29.762 -0.097 0.000 1.582 195 H HN 0.234 nan 8.280 nan 0.000 0.525 196 F N 1.805 121.592 119.950 -0.271 0.000 2.504 196 F HA 0.289 4.875 4.527 0.099 0.000 0.369 196 F C 1.134 176.644 175.800 -0.482 0.000 1.082 196 F CA -0.002 57.683 58.000 -0.525 0.000 1.216 196 F CB 0.652 38.868 39.000 -1.307 0.000 1.108 196 F HN 0.340 nan 8.300 nan 0.000 0.554 197 K N 5.410 125.740 120.400 -0.116 0.000 2.572 197 K HA 0.531 4.910 4.320 0.099 0.000 0.244 197 K C -0.936 175.590 176.600 -0.122 0.000 0.965 197 K CA -0.618 55.548 56.287 -0.201 0.000 0.943 197 K CB 1.393 33.847 32.500 -0.076 0.000 1.154 197 K HN 0.817 nan 8.250 nan 0.000 0.447 198 M N 3.295 122.777 119.600 -0.197 0.000 2.080 198 M HA 0.624 5.164 4.480 0.099 0.000 0.350 198 M C -1.511 174.635 176.300 -0.256 0.000 1.173 198 M CA -0.735 54.526 55.300 -0.066 0.000 1.052 198 M CB 0.136 32.767 32.600 0.051 0.000 1.577 198 M HN 0.596 nan 8.290 nan 0.000 0.455 199 F N 2.683 122.630 119.950 -0.005 0.000 2.458 199 F HA 0.471 5.057 4.527 0.098 0.000 0.330 199 F C -0.161 175.637 175.800 -0.005 0.000 1.082 199 F CA -0.244 57.743 58.000 -0.020 0.000 0.995 199 F CB 1.469 40.455 39.000 -0.023 0.000 1.170 199 F HN 0.471 nan 8.300 nan 0.000 0.478 200 D N 1.766 122.270 120.400 0.173 0.000 2.738 200 D HA 0.460 5.159 4.640 0.099 0.000 0.218 200 D C -1.063 175.280 176.300 0.071 0.000 1.345 200 D CA -0.238 53.824 54.000 0.103 0.000 0.943 200 D CB 1.302 42.131 40.800 0.047 0.000 1.514 200 D HN 0.180 nan 8.370 nan 0.000 0.585 201 V N 1.656 121.601 119.914 0.052 0.000 4.219 201 V HA 0.985 5.164 4.120 0.099 0.000 0.275 201 V C 0.932 177.052 176.094 0.043 0.000 1.240 201 V CA -0.074 62.214 62.300 -0.020 0.000 0.821 201 V CB 1.017 32.728 31.823 -0.187 0.000 1.250 201 V HN 1.002 nan 8.190 nan 0.000 0.428 202 G N -1.427 107.408 108.800 0.057 0.000 2.492 202 G HA2 0.529 4.549 3.960 0.099 0.000 0.283 202 G HA3 0.529 4.549 3.960 0.099 0.000 0.283 202 G C 0.406 175.344 174.900 0.063 0.000 1.274 202 G CA -0.003 45.145 45.100 0.080 0.000 1.215 202 G HN 1.811 nan 8.290 nan 0.000 0.598 203 G N 1.130 109.980 108.800 0.083 0.000 2.729 203 G HA2 -0.105 3.915 3.960 0.099 0.000 0.216 203 G HA3 -0.105 3.915 3.960 0.099 0.000 0.216 203 G C 0.819 175.751 174.900 0.053 0.000 1.252 203 G CA 0.945 46.086 45.100 0.068 0.000 0.751 203 G HN 2.030 nan 8.290 nan 0.000 0.527 204 Q N 2.991 122.806 119.800 0.024 0.000 2.282 204 Q HA 0.307 4.707 4.340 0.099 0.000 0.276 204 Q C 1.178 177.170 176.000 -0.013 0.000 1.198 204 Q CA 0.613 56.413 55.803 -0.006 0.000 0.943 204 Q CB -0.282 28.432 28.738 -0.039 0.000 1.275 204 Q HN 0.780 nan 8.270 nan 0.000 0.424 205 R N 2.225 122.738 120.500 0.021 0.000 2.513 205 R HA 0.115 4.515 4.340 0.099 0.000 0.333 205 R C -0.809 175.476 176.300 -0.025 0.000 0.925 205 R CA 0.269 56.397 56.100 0.047 0.000 1.072 205 R CB 0.214 30.549 30.300 0.058 0.000 0.914 205 R HN 0.378 nan 8.270 nan 0.000 0.408 206 S N 2.244 117.895 115.700 -0.082 0.000 2.472 206 S HA 0.189 4.719 4.470 0.099 0.000 0.303 206 S C -0.610 173.927 174.600 -0.104 0.000 1.099 206 S CA -0.785 57.236 58.200 -0.299 0.000 1.077 206 S CB 1.814 64.490 63.200 -0.873 0.000 1.031 206 S HN 0.699 nan 8.310 nan 0.000 0.487 207 E N 0.983 121.157 120.200 -0.043 0.000 2.312 207 E HA 0.327 4.737 4.350 0.099 0.000 0.259 207 E C 0.953 177.652 176.600 0.165 0.000 1.122 207 E CA -0.405 56.056 56.400 0.102 0.000 0.922 207 E CB 0.488 30.222 29.700 0.058 0.000 1.109 207 E HN 0.464 nan 8.360 nan 0.000 0.442 208 R N 0.907 121.526 120.500 0.200 0.000 2.204 208 R HA -0.234 4.165 4.340 0.099 0.000 0.253 208 R C 1.662 178.004 176.300 0.069 0.000 1.172 208 R CA 1.885 58.097 56.100 0.186 0.000 0.994 208 R CB -0.189 30.179 30.300 0.114 0.000 0.874 208 R HN 0.414 nan 8.270 nan 0.000 0.462 209 K N 0.881 121.290 120.400 0.016 0.000 1.965 209 K HA -0.162 4.217 4.320 0.099 0.000 0.220 209 K C 1.957 178.492 176.600 -0.107 0.000 1.046 209 K CA 1.759 58.011 56.287 -0.059 0.000 0.974 209 K CB -0.138 32.400 32.500 0.065 0.000 0.738 209 K HN 0.055 nan 8.250 nan 0.000 0.444 210 K N -0.026 120.359 120.400 -0.025 0.000 2.034 210 K HA -0.229 4.150 4.320 0.099 0.000 0.214 210 K C 2.096 178.564 176.600 -0.220 0.000 1.051 210 K CA 2.152 58.368 56.287 -0.119 0.000 0.931 210 K CB -0.361 31.954 32.500 -0.309 0.000 0.715 210 K HN 0.294 nan 8.250 nan 0.000 0.446 211 W N 1.209 122.390 121.300 -0.198 0.000 2.315 211 W HA -0.239 4.481 4.660 0.100 0.000 0.323 211 W C 2.110 178.343 176.519 -0.476 0.000 1.233 211 W CA 0.259 57.352 57.345 -0.420 0.000 1.267 211 W CB -0.249 29.069 29.460 -0.237 0.000 1.160 211 W HN 0.016 nan 8.180 nan 0.000 0.474 212 I N -0.278 120.362 120.570 0.115 0.000 2.194 212 I HA -0.334 3.895 4.170 0.099 0.000 0.246 212 I C 2.110 178.298 176.117 0.119 0.000 1.093 212 I CA 1.859 63.307 61.300 0.247 0.000 1.355 212 I CB -1.835 36.203 38.000 0.064 0.000 1.046 212 I HN 0.199 nan 8.210 nan 0.000 0.413 213 H N -0.589 118.518 119.070 0.061 0.000 2.491 213 H HA -0.033 4.583 4.556 0.099 0.000 0.290 213 H C 2.420 177.659 175.328 -0.148 0.000 1.050 213 H CA 0.984 57.016 56.048 -0.028 0.000 1.309 213 H CB -0.235 29.485 29.762 -0.071 0.000 1.392 213 H HN 0.367 nan 8.280 nan 0.000 0.554 214 C N -0.285 118.932 119.300 -0.139 0.000 2.505 214 C HA 0.012 4.531 4.460 0.099 0.000 0.279 214 C C 2.735 177.662 174.990 -0.103 0.000 1.316 214 C CA 0.011 58.860 59.018 -0.281 0.000 1.720 214 C CB -1.213 26.308 27.740 -0.364 0.000 2.050 214 C HN 0.411 nan 8.230 nan 0.000 0.493 215 F N 1.016 121.009 119.950 0.072 0.000 2.113 215 F HA -0.073 4.514 4.527 0.100 0.000 0.297 215 F C 1.345 176.999 175.800 -0.242 0.000 1.103 215 F CA 0.430 58.421 58.000 -0.016 0.000 1.248 215 F CB -0.523 38.483 39.000 0.011 0.000 0.999 215 F HN 0.235 nan 8.300 nan 0.000 0.475 216 E N 0.469 120.655 120.200 -0.023 0.000 2.585 216 E HA 0.105 4.514 4.350 0.099 0.000 0.252 216 E C 0.943 177.521 176.600 -0.036 0.000 0.981 216 E CA 0.682 57.051 56.400 -0.051 0.000 0.943 216 E CB 0.148 29.937 29.700 0.149 0.000 0.923 216 E HN 0.501 nan 8.360 nan 0.000 0.486 217 G N 1.910 110.676 108.800 -0.058 0.000 2.175 217 G HA2 -0.311 3.708 3.960 0.099 0.000 0.244 217 G HA3 -0.311 3.708 3.960 0.099 0.000 0.244 217 G C 0.430 175.320 174.900 -0.016 0.000 0.982 217 G CA 0.044 45.128 45.100 -0.026 0.000 0.641 217 G HN 0.698 nan 8.290 nan 0.000 0.527 218 V N -0.587 119.320 119.914 -0.012 0.000 2.673 218 V HA 0.628 4.807 4.120 0.099 0.000 0.303 218 V C 1.200 177.307 176.094 0.022 0.000 1.046 218 V CA 1.265 63.585 62.300 0.033 0.000 1.126 218 V CB 1.037 32.909 31.823 0.081 0.000 0.934 218 V HN 0.265 nan 8.190 nan 0.000 0.487 219 T N 2.877 117.448 114.554 0.029 0.000 3.034 219 T HA 0.580 4.990 4.350 0.099 0.000 0.248 219 T C 0.603 175.319 174.700 0.028 0.000 1.040 219 T CA 0.872 62.979 62.100 0.012 0.000 1.107 219 T CB 0.422 69.280 68.868 -0.016 0.000 0.932 219 T HN 1.427 nan 8.240 nan 0.000 0.474 220 A N 0.801 123.650 122.820 0.048 0.000 2.555 220 A HA 0.687 5.067 4.320 0.099 0.000 0.297 220 A C -1.635 175.978 177.584 0.048 0.000 1.060 220 A CA -0.739 51.327 52.037 0.049 0.000 0.710 220 A CB 0.926 19.958 19.000 0.052 0.000 1.282 220 A HN 0.295 nan 8.150 nan 0.000 0.399 221 I N 2.722 123.304 120.570 0.020 0.000 2.339 221 I HA 0.347 4.577 4.170 0.099 0.000 0.290 221 I C -0.609 175.536 176.117 0.047 0.000 0.994 221 I CA -0.307 60.999 61.300 0.010 0.000 1.191 221 I CB 1.404 39.346 38.000 -0.096 0.000 1.343 221 I HN 0.505 nan 8.210 nan 0.000 0.458 222 I N 6.892 127.467 120.570 0.008 0.000 2.307 222 I HA 0.175 4.405 4.170 0.099 0.000 0.287 222 I C -0.435 175.663 176.117 -0.031 0.000 1.054 222 I CA -0.373 60.860 61.300 -0.112 0.000 1.218 222 I CB 0.463 38.269 38.000 -0.324 0.000 1.398 222 I HN 0.437 nan 8.210 nan 0.000 0.475 223 F N 6.819 126.746 119.950 -0.040 0.000 2.421 223 F HA 0.303 4.890 4.527 0.100 0.000 0.358 223 F C 0.352 176.140 175.800 -0.019 0.000 1.115 223 F CA -0.250 57.772 58.000 0.035 0.000 1.160 223 F CB 0.355 39.479 39.000 0.206 0.000 1.123 223 F HN 0.385 nan 8.300 nan 0.000 0.508 224 C N 5.669 124.789 119.300 -0.300 0.000 2.401 224 C HA 0.731 5.250 4.460 0.099 0.000 0.365 224 C C -0.207 174.662 174.990 -0.201 0.000 1.250 224 C CA -0.833 58.100 59.018 -0.141 0.000 2.131 224 C CB 0.658 28.340 27.740 -0.097 0.000 2.445 224 C HN 0.584 nan 8.230 nan 0.000 0.550 225 V N 2.438 122.308 119.914 -0.074 0.000 2.686 225 V HA 0.623 4.802 4.120 0.099 0.000 0.306 225 V C 0.073 176.142 176.094 -0.042 0.000 1.065 225 V CA -0.424 61.839 62.300 -0.062 0.000 0.894 225 V CB 1.813 33.493 31.823 -0.237 0.000 1.004 225 V HN 1.015 nan 8.190 nan 0.000 0.424 226 A N 4.707 127.538 122.820 0.018 0.000 2.650 226 A HA 0.538 4.917 4.320 0.099 0.000 0.320 226 A C 1.064 178.698 177.584 0.083 0.000 1.466 226 A CA -0.263 51.803 52.037 0.048 0.000 1.099 226 A CB -0.139 18.898 19.000 0.061 0.000 1.136 226 A HN 0.924 nan 8.150 nan 0.000 0.532 227 L N 2.064 123.310 121.223 0.038 0.000 2.021 227 L HA -0.290 4.109 4.340 0.099 0.000 0.215 227 L C 2.852 179.925 176.870 0.339 0.000 1.074 227 L CA 2.102 56.947 54.840 0.008 0.000 0.760 227 L CB -0.443 41.458 42.059 -0.262 0.000 0.889 227 L HN 0.842 nan 8.230 nan 0.000 0.433 228 S N -1.512 114.417 115.700 0.382 0.000 2.493 228 S HA -0.185 4.345 4.470 0.099 0.000 0.243 228 S C 1.242 175.986 174.600 0.240 0.000 0.991 228 S CA 1.315 59.785 58.200 0.450 0.000 0.957 228 S CB -0.487 62.876 63.200 0.271 0.000 0.756 228 S HN 0.389 nan 8.310 nan 0.000 0.521 229 D N 1.060 121.579 120.400 0.197 0.000 2.363 229 D HA 0.046 4.745 4.640 0.099 0.000 0.226 229 D C 1.355 177.701 176.300 0.075 0.000 1.020 229 D CA 0.441 54.493 54.000 0.087 0.000 0.892 229 D CB -0.420 40.440 40.800 0.099 0.000 0.900 229 D HN 0.823 nan 8.370 nan 0.000 0.531 230 Y N 0.625 121.018 120.300 0.154 0.000 2.315 230 Y HA -0.136 4.480 4.550 0.110 0.000 0.288 230 Y C 1.167 177.129 175.900 0.104 0.000 1.154 230 Y CA 1.224 59.417 58.100 0.155 0.000 1.229 230 Y CB -0.653 37.971 38.460 0.275 0.000 0.980 230 Y HN -0.082 nan 8.280 nan 0.000 0.540 231 D N 0.263 120.183 120.400 -0.800 0.000 2.340 231 D HA 0.058 4.758 4.640 0.099 0.000 0.217 231 D C 0.031 176.177 176.300 -0.257 0.000 1.081 231 D CA -0.177 53.490 54.000 -0.556 0.000 0.842 231 D CB -0.651 39.699 40.800 -0.749 0.000 0.934 231 D HN 0.412 nan 8.370 nan 0.000 0.511 232 L N 1.302 122.419 121.223 -0.176 0.000 2.462 232 L HA 0.120 4.519 4.340 0.099 0.000 0.272 232 L C 0.360 177.192 176.870 -0.063 0.000 1.166 232 L CA -0.554 54.222 54.840 -0.106 0.000 0.880 232 L CB 1.121 43.143 42.059 -0.062 0.000 1.142 232 L HN -0.148 nan 8.230 nan 0.000 0.473 233 V N 5.080 124.961 119.914 -0.055 0.000 2.673 233 V HA -0.023 4.156 4.120 0.099 0.000 0.303 233 V C 0.588 176.676 176.094 -0.010 0.000 1.046 233 V CA -0.342 61.943 62.300 -0.026 0.000 1.126 233 V CB 0.833 32.648 31.823 -0.013 0.000 0.934 233 V HN 0.520 nan 8.190 nan 0.000 0.487 234 L N 3.515 124.735 121.223 -0.006 0.000 2.439 234 L HA 0.719 5.119 4.340 0.099 0.000 0.269 234 L C 0.562 177.440 176.870 0.012 0.000 1.179 234 L CA -0.352 54.490 54.840 0.003 0.000 0.828 234 L CB 0.188 42.245 42.059 -0.003 0.000 1.106 234 L HN 0.637 nan 8.230 nan 0.000 0.467 235 A N 1.601 124.433 122.820 0.019 0.000 2.346 235 A HA 0.108 4.487 4.320 0.099 0.000 0.255 235 A C 1.004 178.600 177.584 0.021 0.000 1.113 235 A CA 0.002 52.054 52.037 0.026 0.000 0.798 235 A CB 0.255 19.274 19.000 0.032 0.000 1.073 235 A HN 0.922 nan 8.150 nan 0.000 0.502 236 E N -0.337 119.877 120.200 0.023 0.000 2.347 236 E HA -0.133 4.276 4.350 0.099 0.000 0.196 236 E C 1.013 177.624 176.600 0.018 0.000 1.008 236 E CA 1.704 58.115 56.400 0.019 0.000 0.852 236 E CB 0.056 29.768 29.700 0.020 0.000 0.783 236 E HN 0.727 nan 8.360 nan 0.000 0.505 237 D N -0.352 120.061 120.400 0.022 0.000 2.338 237 D HA -0.086 4.614 4.640 0.099 0.000 0.208 237 D C -0.123 176.190 176.300 0.021 0.000 0.997 237 D CA 0.005 54.018 54.000 0.022 0.000 0.880 237 D CB -0.319 40.498 40.800 0.027 0.000 0.980 237 D HN 0.329 nan 8.370 nan 0.000 0.509 238 E N 1.950 122.163 120.200 0.021 0.000 2.289 238 E HA 0.113 4.522 4.350 0.099 0.000 0.278 238 E C 0.744 177.349 176.600 0.009 0.000 1.032 238 E CA -0.409 56.003 56.400 0.019 0.000 0.854 238 E CB 1.270 30.984 29.700 0.024 0.000 1.046 238 E HN 0.307 nan 8.360 nan 0.000 0.409 239 E N 4.222 124.426 120.200 0.007 0.000 2.122 239 E HA -0.092 4.317 4.350 0.099 0.000 0.190 239 E C 0.912 177.500 176.600 -0.021 0.000 0.977 239 E CA 0.565 56.962 56.400 -0.004 0.000 0.820 239 E CB -0.026 29.675 29.700 0.001 0.000 0.770 239 E HN 0.681 nan 8.360 nan 0.000 0.462 240 M N 1.066 120.657 119.600 -0.015 0.000 2.761 240 M HA 0.396 4.936 4.480 0.099 0.000 0.305 240 M C -0.573 175.719 176.300 -0.013 0.000 1.235 240 M CA -1.134 54.140 55.300 -0.044 0.000 0.850 240 M CB 1.701 34.285 32.600 -0.026 0.000 1.744 240 M HN -0.068 nan 8.290 nan 0.000 0.480 241 N N 0.641 119.324 118.700 -0.028 0.000 2.381 241 N HA 0.251 5.051 4.740 0.099 0.000 0.254 241 N C 0.071 175.631 175.510 0.084 0.000 1.264 241 N CA -0.863 52.202 53.050 0.024 0.000 0.942 241 N CB 0.947 39.439 38.487 0.009 0.000 1.190 241 N HN 0.603 nan 8.380 nan 0.000 0.495 242 R N -0.018 120.528 120.500 0.077 0.000 2.113 242 R HA -0.195 4.204 4.340 0.099 0.000 0.244 242 R C 1.950 178.333 176.300 0.138 0.000 1.142 242 R CA 1.522 57.681 56.100 0.098 0.000 0.953 242 R CB -1.243 29.106 30.300 0.082 0.000 0.860 242 R HN 0.687 nan 8.270 nan 0.000 0.438 243 M N 0.033 119.719 119.600 0.143 0.000 2.065 243 M HA -0.146 4.393 4.480 0.099 0.000 0.259 243 M C 1.853 178.180 176.300 0.045 0.000 1.069 243 M CA 1.859 57.245 55.300 0.143 0.000 1.110 243 M CB -0.588 32.061 32.600 0.081 0.000 1.328 243 M HN 0.179 nan 8.290 nan 0.000 0.405 244 H N -0.410 118.634 119.070 -0.042 0.000 2.457 244 H HA -0.041 4.575 4.556 0.100 0.000 0.294 244 H C 1.890 177.211 175.328 -0.011 0.000 1.064 244 H CA 1.732 57.742 56.048 -0.063 0.000 1.330 244 H CB -0.194 29.523 29.762 -0.076 0.000 1.395 244 H HN 0.578 nan 8.280 nan 0.000 0.541 245 E N -0.463 119.824 120.200 0.144 0.000 2.107 245 E HA -0.136 4.273 4.350 0.099 0.000 0.191 245 E C 2.243 178.939 176.600 0.159 0.000 0.982 245 E CA 1.045 57.520 56.400 0.125 0.000 0.809 245 E CB -0.021 29.748 29.700 0.115 0.000 0.756 245 E HN 0.240 nan 8.360 nan 0.000 0.459 246 S N 0.325 116.152 115.700 0.212 0.000 2.368 246 S HA -0.110 4.420 4.470 0.099 0.000 0.224 246 S C 2.015 176.808 174.600 0.322 0.000 1.029 246 S CA 0.879 59.313 58.200 0.390 0.000 0.988 246 S CB -0.031 63.459 63.200 0.483 0.000 0.838 246 S HN 0.150 nan 8.310 nan 0.000 0.462 247 M N 1.004 120.582 119.600 -0.035 0.000 2.108 247 M HA -0.142 4.398 4.480 0.099 0.000 0.261 247 M C 2.325 178.545 176.300 -0.132 0.000 1.066 247 M CA 1.694 56.730 55.300 -0.440 0.000 1.107 247 M CB -0.403 31.809 32.600 -0.646 0.000 1.356 247 M HN 0.298 nan 8.290 nan 0.000 0.406 248 K N 0.722 121.106 120.400 -0.028 0.000 1.991 248 K HA -0.238 4.142 4.320 0.099 0.000 0.212 248 K C 1.945 178.561 176.600 0.026 0.000 1.049 248 K CA 1.613 57.903 56.287 0.006 0.000 0.932 248 K CB -0.357 32.166 32.500 0.039 0.000 0.717 248 K HN 0.142 nan 8.250 nan 0.000 0.441 249 L N 0.952 122.239 121.223 0.107 0.000 2.013 249 L HA -0.173 4.227 4.340 0.099 0.000 0.212 249 L C 2.153 179.048 176.870 0.042 0.000 1.073 249 L CA 1.714 56.639 54.840 0.142 0.000 0.753 249 L CB -0.840 41.412 42.059 0.321 0.000 0.890 249 L HN 0.295 nan 8.230 nan 0.000 0.432 250 F N 0.603 120.404 119.950 -0.249 0.000 2.095 250 F HA -0.278 4.310 4.527 0.101 0.000 0.298 250 F C 2.431 178.056 175.800 -0.291 0.000 1.104 250 F CA 2.111 59.749 58.000 -0.602 0.000 1.232 250 F CB -0.728 37.870 39.000 -0.669 0.000 0.987 250 F HN 0.333 nan 8.300 nan 0.000 0.475 251 D N -0.127 120.153 120.400 -0.201 0.000 2.160 251 D HA -0.215 4.484 4.640 0.099 0.000 0.189 251 D C 2.192 178.340 176.300 -0.254 0.000 1.003 251 D CA 2.103 55.970 54.000 -0.221 0.000 0.846 251 D CB -0.359 40.379 40.800 -0.103 0.000 0.949 251 D HN 0.380 nan 8.370 nan 0.000 0.446 252 S N 0.206 115.804 115.700 -0.169 0.000 2.351 252 S HA -0.135 4.395 4.470 0.099 0.000 0.220 252 S C 2.156 176.671 174.600 -0.142 0.000 1.035 252 S CA 0.885 59.014 58.200 -0.119 0.000 1.031 252 S CB -0.209 62.955 63.200 -0.061 0.000 0.928 252 S HN 0.307 nan 8.310 nan 0.000 0.433 253 I N 1.468 121.913 120.570 -0.209 0.000 2.151 253 I HA -0.244 3.986 4.170 0.099 0.000 0.243 253 I C 2.752 178.705 176.117 -0.274 0.000 1.080 253 I CA 0.960 62.109 61.300 -0.252 0.000 1.339 253 I CB -1.754 36.050 38.000 -0.327 0.000 1.039 253 I HN 0.428 nan 8.210 nan 0.000 0.409 254 C N 2.043 121.012 119.300 -0.552 0.000 2.413 254 C HA -0.165 4.354 4.460 0.099 0.000 0.278 254 C C 2.220 177.074 174.990 -0.227 0.000 1.224 254 C CA 1.040 59.737 59.018 -0.534 0.000 1.732 254 C CB -1.224 25.969 27.740 -0.911 0.000 2.050 254 C HN 0.511 nan 8.230 nan 0.000 0.463 255 N N 1.483 120.069 118.700 -0.191 0.000 2.375 255 N HA 0.024 4.823 4.740 0.099 0.000 0.220 255 N C -0.313 175.167 175.510 -0.049 0.000 1.170 255 N CA 0.188 53.178 53.050 -0.099 0.000 0.833 255 N CB -0.640 37.789 38.487 -0.097 0.000 1.069 255 N HN 0.600 nan 8.380 nan 0.000 0.479 256 N N 1.561 120.262 118.700 0.002 0.000 2.462 256 N HA 0.046 4.845 4.740 0.099 0.000 0.242 256 N C 1.199 176.702 175.510 -0.011 0.000 1.010 256 N CA 0.073 53.131 53.050 0.013 0.000 0.939 256 N CB 1.042 39.589 38.487 0.099 0.000 1.127 256 N HN 0.119 nan 8.380 nan 0.000 0.509 257 K N 3.545 123.923 120.400 -0.037 0.000 2.189 257 K HA -0.210 4.169 4.320 0.099 0.000 0.207 257 K C 1.614 178.210 176.600 -0.007 0.000 1.046 257 K CA 1.515 57.787 56.287 -0.025 0.000 0.928 257 K CB -1.162 31.314 32.500 -0.040 0.000 0.720 257 K HN 0.741 nan 8.250 nan 0.000 0.458 258 W N 0.179 121.256 121.300 -0.372 0.000 2.350 258 W HA -0.009 4.710 4.660 0.098 0.000 0.289 258 W C 0.996 177.193 176.519 -0.538 0.000 1.215 258 W CA 1.033 58.060 57.345 -0.529 0.000 1.236 258 W CB -0.405 28.564 29.460 -0.818 0.000 1.130 258 W HN 0.289 nan 8.180 nan 0.000 0.541 259 F N -0.122 119.838 119.950 0.017 0.000 2.664 259 F HA 0.111 4.698 4.527 0.099 0.000 0.301 259 F C 1.998 177.769 175.800 -0.049 0.000 1.126 259 F CA 0.616 58.556 58.000 -0.100 0.000 1.373 259 F CB -1.147 37.762 39.000 -0.151 0.000 1.042 259 F HN -0.370 nan 8.300 nan 0.000 0.535 260 T N -0.153 114.448 114.554 0.079 0.000 2.544 260 T HA -0.272 4.137 4.350 0.099 0.000 0.264 260 T C 1.355 176.096 174.700 0.067 0.000 1.096 260 T CA 2.173 64.309 62.100 0.061 0.000 1.181 260 T CB -0.320 68.570 68.868 0.036 0.000 0.864 260 T HN 0.130 nan 8.240 nan 0.000 0.415 261 D N 0.693 121.126 120.400 0.053 0.000 2.392 261 D HA 0.043 4.742 4.640 0.099 0.000 0.228 261 D C 0.220 176.555 176.300 0.058 0.000 1.003 261 D CA 0.469 54.499 54.000 0.049 0.000 0.917 261 D CB -0.144 40.675 40.800 0.031 0.000 0.890 261 D HN 0.275 nan 8.370 nan 0.000 0.532 262 T N 0.341 114.945 114.554 0.083 0.000 2.780 262 T HA 0.201 4.610 4.350 0.099 0.000 0.294 262 T C 0.238 174.997 174.700 0.098 0.000 0.949 262 T CA -0.404 61.749 62.100 0.089 0.000 1.074 262 T CB 1.140 70.095 68.868 0.146 0.000 0.910 262 T HN -0.150 nan 8.240 nan 0.000 0.501 263 S N 4.053 119.802 115.700 0.081 0.000 2.498 263 S HA 0.156 4.685 4.470 0.099 0.000 0.281 263 S C 0.409 175.098 174.600 0.149 0.000 1.265 263 S CA -0.495 57.775 58.200 0.116 0.000 1.071 263 S CB -0.099 63.096 63.200 -0.009 0.000 0.894 263 S HN 0.435 nan 8.310 nan 0.000 0.491 264 I N 5.310 126.033 120.570 0.256 0.000 2.313 264 I HA 0.264 4.493 4.170 0.099 0.000 0.286 264 I C -0.328 175.992 176.117 0.339 0.000 1.091 264 I CA -0.504 60.929 61.300 0.222 0.000 1.216 264 I CB -0.162 37.925 38.000 0.146 0.000 1.434 264 I HN 0.402 nan 8.210 nan 0.000 0.487 265 I N 6.577 127.303 120.570 0.260 0.000 2.395 265 I HA 0.228 4.458 4.170 0.099 0.000 0.289 265 I C -0.042 176.227 176.117 0.253 0.000 1.023 265 I CA -0.397 61.078 61.300 0.292 0.000 1.350 265 I CB 1.217 39.317 38.000 0.167 0.000 1.409 265 I HN 0.318 nan 8.210 nan 0.000 0.507 266 L N 7.153 128.544 121.223 0.280 0.000 2.298 266 L HA 0.558 4.958 4.340 0.099 0.000 0.284 266 L C -1.426 175.623 176.870 0.299 0.000 1.013 266 L CA 0.015 54.946 54.840 0.153 0.000 0.824 266 L CB 0.520 42.492 42.059 -0.144 0.000 1.221 266 L HN 0.225 nan 8.230 nan 0.000 0.418 267 F N 6.276 126.200 119.950 -0.043 0.000 2.313 267 F HA 0.387 4.972 4.527 0.098 0.000 0.369 267 F C -0.048 175.626 175.800 -0.210 0.000 1.109 267 F CA -0.934 57.023 58.000 -0.072 0.000 1.132 267 F CB 0.898 39.898 39.000 -0.000 0.000 1.291 267 F HN 0.304 nan 8.300 nan 0.000 0.496 268 L N 4.254 125.321 121.223 -0.260 0.000 2.375 268 L HA 0.169 4.568 4.340 0.099 0.000 0.276 268 L C 0.471 177.232 176.870 -0.182 0.000 1.162 268 L CA -0.266 54.330 54.840 -0.406 0.000 0.991 268 L CB -0.339 41.200 42.059 -0.866 0.000 1.315 268 L HN 0.462 nan 8.230 nan 0.000 0.431 269 N N 2.197 120.858 118.700 -0.065 0.000 2.379 269 N HA 0.138 4.938 4.740 0.099 0.000 0.260 269 N C 0.202 175.742 175.510 0.050 0.000 1.254 269 N CA -0.179 52.878 53.050 0.011 0.000 0.958 269 N CB 0.547 39.063 38.487 0.048 0.000 1.208 269 N HN 0.301 nan 8.380 nan 0.000 0.532 270 K N -1.107 119.338 120.400 0.075 0.000 3.129 270 K HA -0.238 4.142 4.320 0.099 0.000 0.273 270 K C 0.475 177.193 176.600 0.197 0.000 1.123 270 K CA 0.965 57.321 56.287 0.114 0.000 0.800 270 K CB -0.961 31.608 32.500 0.114 0.000 1.238 270 K HN 0.702 nan 8.250 nan 0.000 0.492 271 K N 0.060 120.586 120.400 0.211 0.000 2.280 271 K HA -0.185 4.195 4.320 0.099 0.000 0.202 271 K C 1.254 178.012 176.600 0.264 0.000 1.047 271 K CA 1.788 58.283 56.287 0.347 0.000 0.942 271 K CB -0.010 32.711 32.500 0.368 0.000 0.739 271 K HN 0.390 nan 8.250 nan 0.000 0.457 272 D N 2.085 122.567 120.400 0.137 0.000 2.097 272 D HA -0.195 4.504 4.640 0.099 0.000 0.197 272 D C 2.115 178.481 176.300 0.110 0.000 0.984 272 D CA 0.961 55.002 54.000 0.068 0.000 0.826 272 D CB -0.456 40.367 40.800 0.039 0.000 0.973 272 D HN 0.313 nan 8.370 nan 0.000 0.460 273 L N -0.698 120.617 121.223 0.154 0.000 2.093 273 L HA -0.071 4.328 4.340 0.099 0.000 0.208 273 L C 2.630 179.641 176.870 0.236 0.000 1.085 273 L CA 0.674 55.609 54.840 0.160 0.000 0.755 273 L CB -0.493 41.655 42.059 0.148 0.000 0.904 273 L HN -0.078 nan 8.230 nan 0.000 0.435 274 F N 1.256 121.314 119.950 0.180 0.000 2.075 274 F HA -0.269 4.311 4.527 0.089 0.000 0.297 274 F C 2.588 178.525 175.800 0.227 0.000 1.113 274 F CA 2.091 60.240 58.000 0.249 0.000 1.218 274 F CB -0.264 38.894 39.000 0.262 0.000 0.984 274 F HN 0.106 nan 8.300 nan 0.000 0.472 275 E N -0.161 120.148 120.200 0.182 0.000 2.085 275 E HA -0.236 4.174 4.350 0.099 0.000 0.194 275 E C 2.031 178.602 176.600 -0.048 0.000 0.994 275 E CA 1.558 57.968 56.400 0.018 0.000 0.801 275 E CB -0.120 29.502 29.700 -0.130 0.000 0.743 275 E HN 0.414 nan 8.360 nan 0.000 0.453 276 E N 0.758 120.959 120.200 0.001 0.000 2.072 276 E HA -0.157 4.252 4.350 0.099 0.000 0.191 276 E C 1.982 178.581 176.600 -0.000 0.000 0.985 276 E CA 0.967 57.370 56.400 0.006 0.000 0.801 276 E CB -0.103 29.619 29.700 0.038 0.000 0.750 276 E HN 0.323 nan 8.360 nan 0.000 0.452 277 K N 0.398 120.807 120.400 0.015 0.000 2.007 277 K HA -0.058 4.322 4.320 0.099 0.000 0.206 277 K C 2.208 178.824 176.600 0.027 0.000 1.047 277 K CA 0.525 56.842 56.287 0.049 0.000 0.937 277 K CB -0.337 32.268 32.500 0.175 0.000 0.718 277 K HN -0.020 nan 8.250 nan 0.000 0.438 278 I N 2.682 123.158 120.570 -0.155 0.000 2.367 278 I HA -0.346 3.883 4.170 0.099 0.000 0.256 278 I C 1.672 177.730 176.117 -0.099 0.000 1.132 278 I CA 1.593 62.732 61.300 -0.267 0.000 1.397 278 I CB -0.109 37.508 38.000 -0.638 0.000 1.074 278 I HN 0.130 nan 8.210 nan 0.000 0.435 279 K N 0.197 120.559 120.400 -0.064 0.000 1.991 279 K HA -0.222 4.158 4.320 0.099 0.000 0.212 279 K C 2.315 178.914 176.600 -0.002 0.000 1.049 279 K CA 2.347 58.618 56.287 -0.027 0.000 0.932 279 K CB -0.400 32.089 32.500 -0.019 0.000 0.717 279 K HN 0.448 nan 8.250 nan 0.000 0.441 280 K N 0.864 121.271 120.400 0.010 0.000 2.166 280 K HA 0.083 4.463 4.320 0.099 0.000 0.201 280 K C 1.045 177.667 176.600 0.037 0.000 1.052 280 K CA 0.835 57.132 56.287 0.018 0.000 0.969 280 K CB 0.117 32.621 32.500 0.007 0.000 0.761 280 K HN 0.096 nan 8.250 nan 0.000 0.459 281 S N 2.501 118.244 115.700 0.072 0.000 2.438 281 S HA 0.409 4.938 4.470 0.099 0.000 0.316 281 S C -2.691 172.041 174.600 0.219 0.000 1.084 281 S CA -1.489 56.780 58.200 0.116 0.000 1.107 281 S CB 1.791 65.029 63.200 0.063 0.000 0.981 281 S HN 0.388 nan 8.310 nan 0.000 0.466 282 P HA 0.054 nan 4.420 nan 0.000 0.269 282 P C 0.679 178.138 177.300 0.265 0.000 1.215 282 P CA -0.504 62.697 63.100 0.169 0.000 0.780 282 P CB 0.722 32.502 31.700 0.133 0.000 0.898 283 L N 2.899 124.212 121.223 0.151 0.000 2.376 283 L HA -0.080 4.320 4.340 0.099 0.000 0.219 283 L C 2.153 179.180 176.870 0.262 0.000 1.133 283 L CA 2.038 56.957 54.840 0.132 0.000 0.816 283 L CB -1.401 40.503 42.059 -0.258 0.000 0.933 283 L HN 0.440 nan 8.230 nan 0.000 0.449 284 T N -3.113 111.593 114.554 0.254 0.000 3.025 284 T HA -0.161 4.249 4.350 0.099 0.000 0.270 284 T C 1.893 176.710 174.700 0.196 0.000 1.126 284 T CA 1.419 63.664 62.100 0.242 0.000 1.105 284 T CB -0.721 68.256 68.868 0.181 0.000 0.884 284 T HN 0.396 nan 8.240 nan 0.000 0.522 285 I N 0.208 120.897 120.570 0.199 0.000 2.226 285 I HA -0.122 4.108 4.170 0.099 0.000 0.245 285 I C 2.818 179.005 176.117 0.118 0.000 1.100 285 I CA 0.962 62.344 61.300 0.137 0.000 1.374 285 I CB -0.314 37.760 38.000 0.124 0.000 1.057 285 I HN 0.436 nan 8.210 nan 0.000 0.413 286 C N -0.566 118.844 119.300 0.183 0.000 2.558 286 C HA 0.046 4.565 4.460 0.099 0.000 0.288 286 C C 0.600 175.543 174.990 -0.078 0.000 1.338 286 C CA -0.055 58.991 59.018 0.047 0.000 1.760 286 C CB -0.455 27.352 27.740 0.112 0.000 2.159 286 C HN 0.385 nan 8.230 nan 0.000 0.518 287 Y N 1.401 121.865 120.300 0.274 0.000 2.705 287 Y HA 0.322 4.951 4.550 0.132 0.000 0.355 287 Y C -1.543 174.490 175.900 0.222 0.000 1.039 287 Y CA -2.088 56.194 58.100 0.304 0.000 1.233 287 Y CB 0.475 39.178 38.460 0.404 0.000 1.103 287 Y HN 0.172 nan 8.280 nan 0.000 0.624 288 P HA -0.272 nan 4.420 nan 0.000 0.218 288 P C 1.038 178.444 177.300 0.176 0.000 1.146 288 P CA 1.792 64.999 63.100 0.179 0.000 0.820 288 P CB 0.491 32.256 31.700 0.108 0.000 0.778 289 E N -0.386 119.948 120.200 0.225 0.000 2.358 289 E HA -0.165 4.245 4.350 0.099 0.000 0.195 289 E C 0.653 177.333 176.600 0.132 0.000 1.010 289 E CA -0.167 56.337 56.400 0.174 0.000 0.856 289 E CB -1.404 28.416 29.700 0.201 0.000 0.795 289 E HN 0.258 nan 8.360 nan 0.000 0.504 290 Y N 1.779 122.070 120.300 -0.014 0.000 2.810 290 Y HA 0.103 4.683 4.550 0.051 0.000 0.332 290 Y C 0.949 176.737 175.900 -0.187 0.000 1.243 290 Y CA 0.607 58.520 58.100 -0.311 0.000 1.537 290 Y CB 0.655 38.838 38.460 -0.461 0.000 1.265 290 Y HN 0.075 nan 8.280 nan 0.000 0.572 291 A N 4.927 127.229 122.820 -0.863 0.000 2.585 291 A HA 0.423 4.802 4.320 0.099 0.000 0.266 291 A C 1.020 178.134 177.584 -0.782 0.000 1.178 291 A CA 0.269 51.934 52.037 -0.620 0.000 0.966 291 A CB -0.577 18.244 19.000 -0.297 0.000 1.170 291 A HN 0.931 nan 8.150 nan 0.000 0.558 292 G N 0.399 108.283 108.800 -1.527 0.000 2.553 292 G HA2 0.404 4.424 3.960 0.099 0.000 0.278 292 G HA3 0.404 4.424 3.960 0.099 0.000 0.278 292 G C 0.550 175.216 174.900 -0.390 0.000 1.349 292 G CA 0.485 45.110 45.100 -0.793 0.000 1.037 292 G HN 0.787 nan 8.290 nan 0.000 0.508 293 S N -1.171 114.484 115.700 -0.074 0.000 2.669 293 S HA 0.221 4.750 4.470 0.099 0.000 0.270 293 S C 0.328 175.001 174.600 0.122 0.000 1.225 293 S CA -0.787 57.417 58.200 0.008 0.000 0.991 293 S CB 1.153 64.356 63.200 0.004 0.000 0.987 293 S HN 0.434 nan 8.310 nan 0.000 0.552 294 N N 2.056 120.802 118.700 0.076 0.000 3.052 294 N HA 0.164 4.963 4.740 0.099 0.000 0.302 294 N C -0.408 175.108 175.510 0.010 0.000 1.332 294 N CA -0.000 53.085 53.050 0.060 0.000 1.129 294 N CB 0.170 38.681 38.487 0.041 0.000 1.436 294 N HN 0.800 nan 8.380 nan 0.000 0.536 295 T N -2.848 111.720 114.554 0.023 0.000 2.902 295 T HA 0.128 4.538 4.350 0.099 0.000 0.283 295 T C 1.257 175.963 174.700 0.010 0.000 1.009 295 T CA -0.773 61.341 62.100 0.023 0.000 1.051 295 T CB 1.623 70.513 68.868 0.037 0.000 0.999 295 T HN 0.239 nan 8.240 nan 0.000 0.474 296 Y N 1.956 122.215 120.300 -0.069 0.000 2.139 296 Y HA -0.249 4.371 4.550 0.117 0.000 0.282 296 Y C 2.052 177.978 175.900 0.044 0.000 1.179 296 Y CA 2.151 60.232 58.100 -0.032 0.000 1.161 296 Y CB -0.424 38.018 38.460 -0.030 0.000 0.970 296 Y HN 0.775 nan 8.280 nan 0.000 0.511 297 E N 0.584 120.747 120.200 -0.062 0.000 2.023 297 E HA -0.212 4.197 4.350 0.099 0.000 0.196 297 E C 2.177 178.690 176.600 -0.145 0.000 1.003 297 E CA 2.138 58.451 56.400 -0.146 0.000 0.809 297 E CB -0.333 29.366 29.700 -0.002 0.000 0.755 297 E HN 0.661 nan 8.360 nan 0.000 0.449 298 E N -0.037 120.143 120.200 -0.034 0.000 2.106 298 E HA -0.109 4.300 4.350 0.099 0.000 0.192 298 E C 2.051 178.680 176.600 0.049 0.000 0.984 298 E CA 0.818 57.246 56.400 0.047 0.000 0.806 298 E CB -0.133 29.639 29.700 0.120 0.000 0.750 298 E HN 0.250 nan 8.360 nan 0.000 0.458 299 A N 1.776 124.578 122.820 -0.030 0.000 1.873 299 A HA -0.087 4.292 4.320 0.099 0.000 0.215 299 A C 2.436 179.985 177.584 -0.058 0.000 1.186 299 A CA 1.675 53.632 52.037 -0.132 0.000 0.616 299 A CB -0.618 18.345 19.000 -0.062 0.000 0.823 299 A HN 0.278 nan 8.150 nan 0.000 0.442 300 A N -0.121 122.623 122.820 -0.127 0.000 1.902 300 A HA 0.143 4.522 4.320 0.099 0.000 0.217 300 A C 2.504 180.030 177.584 -0.097 0.000 1.181 300 A CA 2.174 54.039 52.037 -0.287 0.000 0.623 300 A CB -1.034 17.477 19.000 -0.815 0.000 0.818 300 A HN 1.082 nan 8.150 nan 0.000 0.443 301 A N -1.714 121.042 122.820 -0.107 0.000 1.933 301 A HA -0.109 4.270 4.320 0.099 0.000 0.218 301 A C 2.131 179.742 177.584 0.044 0.000 1.175 301 A CA 1.664 53.701 52.037 -0.001 0.000 0.628 301 A CB -0.774 18.224 19.000 -0.003 0.000 0.814 301 A HN 0.686 nan 8.150 nan 0.000 0.444 302 Y N 0.479 120.720 120.300 -0.099 0.000 2.145 302 Y HA -0.179 4.378 4.550 0.011 0.000 0.286 302 Y C 2.041 177.808 175.900 -0.222 0.000 1.145 302 Y CA 1.857 59.869 58.100 -0.146 0.000 1.148 302 Y CB -0.241 38.079 38.460 -0.233 0.000 0.981 302 Y HN 0.272 nan 8.280 nan 0.000 0.507 303 I N 0.049 120.541 120.570 -0.130 0.000 2.286 303 I HA -0.340 3.890 4.170 0.099 0.000 0.248 303 I C 2.550 178.632 176.117 -0.058 0.000 1.115 303 I CA 1.657 62.879 61.300 -0.130 0.000 1.392 303 I CB -0.512 37.455 38.000 -0.055 0.000 1.065 303 I HN 0.340 nan 8.210 nan 0.000 0.418 304 Q N 0.223 119.997 119.800 -0.042 0.000 2.170 304 Q HA -0.226 4.174 4.340 0.099 0.000 0.203 304 Q C 2.428 178.384 176.000 -0.073 0.000 0.976 304 Q CA 1.774 57.539 55.803 -0.063 0.000 0.858 304 Q CB 0.005 28.787 28.738 0.072 0.000 0.907 304 Q HN 0.588 nan 8.270 nan 0.000 0.433 305 C N 0.422 119.646 119.300 -0.127 0.000 2.475 305 C HA -0.011 4.509 4.460 0.099 0.000 0.279 305 C C 2.555 177.420 174.990 -0.208 0.000 1.322 305 C CA 0.060 58.980 59.018 -0.165 0.000 1.734 305 C CB -0.507 27.107 27.740 -0.210 0.000 2.005 305 C HN 0.551 nan 8.230 nan 0.000 0.495 306 Q N 0.146 119.753 119.800 -0.322 0.000 2.096 306 Q HA -0.136 4.264 4.340 0.099 0.000 0.204 306 Q C 1.920 177.792 176.000 -0.214 0.000 0.982 306 Q CA 1.754 57.361 55.803 -0.326 0.000 0.850 306 Q CB -0.478 27.996 28.738 -0.440 0.000 0.901 306 Q HN 0.704 nan 8.270 nan 0.000 0.422 307 F N 1.198 121.012 119.950 -0.226 0.000 2.128 307 F HA -0.079 4.501 4.527 0.088 0.000 0.295 307 F C 2.323 178.063 175.800 -0.098 0.000 1.100 307 F CA 1.025 58.885 58.000 -0.232 0.000 1.260 307 F CB -0.156 38.547 39.000 -0.494 0.000 1.009 307 F HN 0.112 nan 8.300 nan 0.000 0.476 308 E N -0.172 120.067 120.200 0.064 0.000 2.204 308 E HA -0.185 4.225 4.350 0.099 0.000 0.194 308 E C 1.246 177.866 176.600 0.034 0.000 0.989 308 E CA 1.128 57.566 56.400 0.062 0.000 0.824 308 E CB -0.236 29.459 29.700 -0.009 0.000 0.756 308 E HN 0.381 nan 8.360 nan 0.000 0.477 309 D N 0.604 120.994 120.400 -0.017 0.000 2.348 309 D HA -0.048 4.651 4.640 0.099 0.000 0.216 309 D C 1.787 178.074 176.300 -0.022 0.000 0.970 309 D CA 0.415 54.394 54.000 -0.034 0.000 0.889 309 D CB 0.057 40.815 40.800 -0.070 0.000 0.912 309 D HN 0.196 nan 8.370 nan 0.000 0.524 310 L N 0.246 121.472 121.223 0.004 0.000 2.275 310 L HA -0.085 4.315 4.340 0.099 0.000 0.215 310 L C 1.020 177.878 176.870 -0.019 0.000 1.119 310 L CA 0.099 54.936 54.840 -0.005 0.000 0.790 310 L CB -0.456 41.624 42.059 0.036 0.000 0.919 310 L HN -0.082 nan 8.230 nan 0.000 0.443 311 N N 1.182 119.885 118.700 0.005 0.000 2.434 311 N HA -0.072 4.727 4.740 0.099 0.000 0.268 311 N C 0.754 176.243 175.510 -0.036 0.000 1.256 311 N CA 0.410 53.444 53.050 -0.028 0.000 0.914 311 N CB 0.694 39.179 38.487 -0.005 0.000 1.088 311 N HN -0.060 nan 8.380 nan 0.000 0.478 312 K N 3.056 123.428 120.400 -0.047 0.000 2.400 312 K HA 0.075 4.454 4.320 0.099 0.000 0.194 312 K C 0.028 176.609 176.600 -0.032 0.000 1.033 312 K CA 0.522 56.786 56.287 -0.038 0.000 1.021 312 K CB 0.305 32.780 32.500 -0.042 0.000 0.808 312 K HN 0.523 nan 8.250 nan 0.000 0.505 313 R N 0.572 121.052 120.500 -0.033 0.000 2.681 313 R HA 0.222 4.621 4.340 0.099 0.000 0.277 313 R C 0.507 176.791 176.300 -0.027 0.000 1.563 313 R CA -0.124 55.960 56.100 -0.026 0.000 1.673 313 R CB 0.600 30.886 30.300 -0.024 0.000 1.258 313 R HN -0.077 nan 8.270 nan 0.000 0.650 314 K N 0.314 120.698 120.400 -0.027 0.000 2.360 314 K HA -0.157 4.222 4.320 0.099 0.000 0.201 314 K C 0.490 177.073 176.600 -0.028 0.000 1.046 314 K CA 1.119 57.388 56.287 -0.030 0.000 0.940 314 K CB 0.226 32.709 32.500 -0.028 0.000 0.748 314 K HN 0.384 nan 8.250 nan 0.000 0.465 315 D N -0.284 120.103 120.400 -0.021 0.000 2.202 315 D HA -0.047 4.653 4.640 0.099 0.000 0.214 315 D C 1.859 178.152 176.300 -0.013 0.000 0.967 315 D CA 1.132 55.122 54.000 -0.016 0.000 0.871 315 D CB -0.204 40.589 40.800 -0.012 0.000 1.020 315 D HN 0.058 nan 8.370 nan 0.000 0.474 316 T N 1.676 116.223 114.554 -0.012 0.000 2.588 316 T HA -0.079 4.331 4.350 0.099 0.000 0.261 316 T C 1.197 175.895 174.700 -0.003 0.000 1.069 316 T CA 1.077 63.174 62.100 -0.006 0.000 1.172 316 T CB 0.027 68.891 68.868 -0.007 0.000 0.863 316 T HN -0.022 nan 8.240 nan 0.000 0.408 317 K N 1.148 121.540 120.400 -0.012 0.000 2.166 317 K HA 0.499 4.878 4.320 0.099 0.000 0.245 317 K C -0.397 176.171 176.600 -0.052 0.000 0.967 317 K CA -0.463 55.816 56.287 -0.014 0.000 0.863 317 K CB 1.835 34.330 32.500 -0.007 0.000 1.107 317 K HN 0.207 nan 8.250 nan 0.000 0.436 318 E N 2.193 122.337 120.200 -0.092 0.000 2.227 318 E HA 0.312 4.722 4.350 0.099 0.000 0.268 318 E C -1.031 175.359 176.600 -0.351 0.000 0.907 318 E CA -0.783 55.467 56.400 -0.250 0.000 0.786 318 E CB 1.151 30.626 29.700 -0.376 0.000 1.191 318 E HN 0.303 nan 8.360 nan 0.000 0.411 319 I N 3.952 124.319 120.570 -0.338 0.000 2.354 319 I HA 0.187 4.416 4.170 0.099 0.000 0.292 319 I C -0.867 175.043 176.117 -0.345 0.000 0.989 319 I CA -0.626 60.559 61.300 -0.191 0.000 1.188 319 I CB 0.636 38.648 38.000 0.020 0.000 1.342 319 I HN 0.539 nan 8.210 nan 0.000 0.457 320 Y N 4.288 124.630 120.300 0.070 0.000 2.751 320 Y HA 0.262 4.874 4.550 0.103 0.000 0.333 320 Y C 0.880 176.796 175.900 0.026 0.000 1.122 320 Y CA -0.468 57.659 58.100 0.045 0.000 1.367 320 Y CB 0.348 38.881 38.460 0.122 0.000 1.242 320 Y HN 0.402 nan 8.280 nan 0.000 0.505 321 T N 3.561 118.084 114.554 -0.053 0.000 2.856 321 T HA 0.321 4.731 4.350 0.099 0.000 0.292 321 T C -0.468 174.024 174.700 -0.346 0.000 0.980 321 T CA -0.515 61.496 62.100 -0.149 0.000 1.091 321 T CB 0.408 69.133 68.868 -0.238 0.000 0.936 321 T HN 0.470 nan 8.240 nan 0.000 0.503 322 H N 1.463 120.489 119.070 -0.073 0.000 2.759 322 H HA 0.293 4.911 4.556 0.104 0.000 0.354 322 H C -1.094 174.074 175.328 -0.267 0.000 1.074 322 H CA -0.652 55.338 56.048 -0.097 0.000 1.226 322 H CB 1.223 30.882 29.762 -0.171 0.000 1.648 322 H HN 0.484 nan 8.280 nan 0.000 0.529 323 F N 2.221 122.178 119.950 0.011 0.000 2.411 323 F HA 0.275 4.854 4.527 0.088 0.000 0.350 323 F C 1.199 176.972 175.800 -0.046 0.000 1.114 323 F CA -0.078 57.910 58.000 -0.020 0.000 1.135 323 F CB 1.378 40.402 39.000 0.040 0.000 1.120 323 F HN 0.437 nan 8.300 nan 0.000 0.495 324 T N -0.594 113.974 114.554 0.023 0.000 2.804 324 T HA 0.517 4.926 4.350 0.099 0.000 0.290 324 T C -1.260 173.443 174.700 0.006 0.000 1.099 324 T CA -0.911 61.156 62.100 -0.054 0.000 1.011 324 T CB 1.640 70.336 68.868 -0.288 0.000 1.291 324 T HN 0.641 nan 8.240 nan 0.000 0.523 325 C N 1.733 121.024 119.300 -0.015 0.000 3.287 325 C HA 0.772 5.291 4.460 0.099 0.000 0.260 325 C C 1.921 176.902 174.990 -0.015 0.000 1.133 325 C CA 0.031 59.050 59.018 0.001 0.000 1.402 325 C CB -1.291 26.449 27.740 -0.000 0.000 1.832 325 C HN 1.139 nan 8.230 nan 0.000 0.509 326 A N 2.896 125.715 122.820 -0.001 0.000 1.985 326 A HA -0.260 4.120 4.320 0.099 0.000 0.223 326 A C 2.166 179.730 177.584 -0.032 0.000 1.189 326 A CA 3.030 55.069 52.037 0.004 0.000 0.658 326 A CB -0.894 18.119 19.000 0.022 0.000 0.820 326 A HN 1.321 nan 8.150 nan 0.000 0.464 327 T N -2.854 111.669 114.554 -0.053 0.000 3.148 327 T HA 0.071 4.480 4.350 0.099 0.000 0.253 327 T C 0.396 175.048 174.700 -0.079 0.000 1.134 327 T CA 0.629 62.673 62.100 -0.093 0.000 1.051 327 T CB -0.154 68.630 68.868 -0.139 0.000 0.959 327 T HN 0.377 nan 8.240 nan 0.000 0.525 328 D N 1.393 121.762 120.400 -0.052 0.000 2.443 328 D HA 0.226 4.925 4.640 0.099 0.000 0.221 328 D C 0.889 177.164 176.300 -0.042 0.000 1.097 328 D CA -0.198 53.775 54.000 -0.044 0.000 0.865 328 D CB 1.410 42.190 40.800 -0.033 0.000 1.034 328 D HN 0.028 nan 8.370 nan 0.000 0.511 329 T N 3.121 117.645 114.554 -0.050 0.000 2.699 329 T HA -0.204 4.205 4.350 0.099 0.000 0.268 329 T C 1.719 176.395 174.700 -0.040 0.000 1.036 329 T CA 1.202 63.268 62.100 -0.056 0.000 1.147 329 T CB 0.170 69.000 68.868 -0.064 0.000 0.862 329 T HN 0.431 nan 8.240 nan 0.000 0.446 330 K N 1.176 121.560 120.400 -0.028 0.000 1.985 330 K HA -0.156 4.224 4.320 0.099 0.000 0.210 330 K C 2.436 179.054 176.600 0.030 0.000 1.047 330 K CA 1.482 57.764 56.287 -0.008 0.000 0.932 330 K CB -0.308 32.178 32.500 -0.023 0.000 0.716 330 K HN 0.273 nan 8.250 nan 0.000 0.439 331 N N 0.526 119.231 118.700 0.007 0.000 2.104 331 N HA -0.168 4.631 4.740 0.099 0.000 0.190 331 N C 1.772 177.334 175.510 0.086 0.000 1.024 331 N CA 1.663 54.735 53.050 0.036 0.000 0.853 331 N CB -0.053 38.427 38.487 -0.011 0.000 1.008 331 N HN 0.051 nan 8.380 nan 0.000 0.424 332 V N 1.586 121.517 119.914 0.028 0.000 2.295 332 V HA -0.236 3.944 4.120 0.099 0.000 0.246 332 V C 2.774 178.911 176.094 0.072 0.000 1.049 332 V CA 2.067 64.383 62.300 0.027 0.000 1.024 332 V CB -0.852 30.966 31.823 -0.007 0.000 0.648 332 V HN 0.461 nan 8.190 nan 0.000 0.447 333 Q N -0.524 119.300 119.800 0.041 0.000 2.045 333 Q HA -0.298 4.101 4.340 0.099 0.000 0.206 333 Q C 2.193 178.260 176.000 0.112 0.000 0.991 333 Q CA 2.642 58.466 55.803 0.034 0.000 0.851 333 Q CB -0.365 28.359 28.738 -0.023 0.000 0.911 333 Q HN 0.603 nan 8.270 nan 0.000 0.418 334 F N 0.471 120.422 119.950 0.002 0.000 2.069 334 F HA -0.243 4.342 4.527 0.097 0.000 0.298 334 F C 1.998 177.795 175.800 -0.006 0.000 1.113 334 F CA 1.823 59.830 58.000 0.012 0.000 1.214 334 F CB -0.494 38.505 39.000 -0.001 0.000 0.978 334 F HN -0.042 nan 8.300 nan 0.000 0.474 335 V N -0.170 119.775 119.914 0.051 0.000 2.407 335 V HA -0.306 3.874 4.120 0.099 0.000 0.248 335 V C 2.179 178.147 176.094 -0.210 0.000 1.055 335 V CA 2.052 64.221 62.300 -0.219 0.000 1.049 335 V CB -1.015 30.641 31.823 -0.277 0.000 0.662 335 V HN 0.454 nan 8.190 nan 0.000 0.455 336 F N 0.766 120.645 119.950 -0.119 0.000 2.407 336 F HA -0.071 4.515 4.527 0.099 0.000 0.299 336 F C 2.122 177.902 175.800 -0.033 0.000 1.097 336 F CA 1.304 59.270 58.000 -0.056 0.000 1.422 336 F CB -0.178 38.760 39.000 -0.104 0.000 1.067 336 F HN 0.189 nan 8.300 nan 0.000 0.539 337 D N 0.163 120.543 120.400 -0.034 0.000 2.117 337 D HA -0.148 4.552 4.640 0.099 0.000 0.198 337 D C 2.244 178.483 176.300 -0.102 0.000 0.982 337 D CA 1.279 55.315 54.000 0.060 0.000 0.828 337 D CB 0.043 40.838 40.800 -0.009 0.000 0.967 337 D HN 0.348 nan 8.370 nan 0.000 0.464 338 A N 0.389 123.050 122.820 -0.263 0.000 1.897 338 A HA -0.072 4.308 4.320 0.099 0.000 0.215 338 A C 2.596 180.083 177.584 -0.161 0.000 1.181 338 A CA 1.084 52.999 52.037 -0.204 0.000 0.620 338 A CB -0.727 18.156 19.000 -0.195 0.000 0.821 338 A HN 0.179 nan 8.150 nan 0.000 0.443 339 V N 0.210 119.974 119.914 -0.249 0.000 2.324 339 V HA -0.277 3.902 4.120 0.099 0.000 0.250 339 V C 2.750 178.682 176.094 -0.271 0.000 1.060 339 V CA 2.574 64.732 62.300 -0.236 0.000 1.042 339 V CB -1.383 30.255 31.823 -0.309 0.000 0.650 339 V HN 0.626 nan 8.190 nan 0.000 0.450 340 T N -0.602 113.757 114.554 -0.326 0.000 2.720 340 T HA -0.207 4.202 4.350 0.099 0.000 0.268 340 T C 1.662 176.297 174.700 -0.108 0.000 1.037 340 T CA 1.646 63.664 62.100 -0.137 0.000 1.144 340 T CB -0.414 68.449 68.868 -0.009 0.000 0.864 340 T HN 0.486 nan 8.240 nan 0.000 0.444 341 D N 0.842 121.172 120.400 -0.117 0.000 2.123 341 D HA -0.074 4.625 4.640 0.099 0.000 0.196 341 D C 2.267 178.500 176.300 -0.112 0.000 0.992 341 D CA 0.749 54.690 54.000 -0.098 0.000 0.833 341 D CB -0.507 40.250 40.800 -0.072 0.000 0.954 341 D HN 0.202 nan 8.370 nan 0.000 0.455 342 V N 1.459 121.275 119.914 -0.163 0.000 2.407 342 V HA -0.208 3.972 4.120 0.099 0.000 0.248 342 V C 2.410 178.366 176.094 -0.230 0.000 1.055 342 V CA 0.934 63.070 62.300 -0.273 0.000 1.049 342 V CB -0.161 31.304 31.823 -0.596 0.000 0.662 342 V HN 0.179 nan 8.190 nan 0.000 0.455 343 I N -0.474 119.993 120.570 -0.172 0.000 2.233 343 I HA -0.153 4.076 4.170 0.099 0.000 0.243 343 I C 2.365 178.426 176.117 -0.093 0.000 1.093 343 I CA 1.615 62.849 61.300 -0.110 0.000 1.380 343 I CB -0.890 37.087 38.000 -0.038 0.000 1.067 343 I HN 0.237 nan 8.210 nan 0.000 0.413 344 I N 1.212 121.729 120.570 -0.089 0.000 2.315 344 I HA -0.343 3.886 4.170 0.099 0.000 0.251 344 I C 2.373 178.446 176.117 -0.074 0.000 1.125 344 I CA 1.695 62.942 61.300 -0.089 0.000 1.392 344 I CB -0.157 37.786 38.000 -0.096 0.000 1.065 344 I HN 0.380 nan 8.210 nan 0.000 0.424 345 K N -1.145 119.214 120.400 -0.068 0.000 2.370 345 K HA 0.120 4.500 4.320 0.099 0.000 0.194 345 K C 1.414 177.995 176.600 -0.031 0.000 1.070 345 K CA 0.168 56.429 56.287 -0.044 0.000 0.998 345 K CB -0.166 32.316 32.500 -0.031 0.000 0.911 345 K HN 0.013 nan 8.250 nan 0.000 0.533 346 N N 2.303 120.977 118.700 -0.045 0.000 2.443 346 N HA -0.140 4.660 4.740 0.099 0.000 0.184 346 N C 0.638 176.141 175.510 -0.012 0.000 1.037 346 N CA 0.742 53.782 53.050 -0.016 0.000 0.896 346 N CB -0.270 38.196 38.487 -0.034 0.000 0.959 346 N HN 0.397 nan 8.380 nan 0.000 0.442 347 N N 0.943 119.625 118.700 -0.030 0.000 2.441 347 N HA -0.041 4.758 4.740 0.099 0.000 0.225 347 N C -0.659 174.839 175.510 -0.021 0.000 1.208 347 N CA -0.263 52.770 53.050 -0.029 0.000 0.847 347 N CB -0.128 38.330 38.487 -0.048 0.000 1.121 347 N HN -0.039 nan 8.380 nan 0.000 0.479 348 L N -0.167 121.050 121.223 -0.010 0.000 4.046 348 L HA -0.315 4.085 4.340 0.099 0.000 0.501 348 L C 0.220 177.083 176.870 -0.012 0.000 1.119 348 L CA 1.639 56.476 54.840 -0.005 0.000 0.674 348 L CB -2.243 39.817 42.059 0.001 0.000 1.299 348 L HN 0.521 nan 8.230 nan 0.000 0.764 349 K N 0.000 120.390 120.400 -0.017 0.000 2.780 349 K HA 0.000 4.379 4.320 0.099 0.000 0.191 349 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 349 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 349 K HN 0.000 nan 8.250 nan 0.000 0.543