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 2x8r_1_A DATA FIRST_RESID 10 DATA SEQUENCE TTVQGFDISN HQKSVNFEAA KKDGAQFVMI KATEGTTYKD TVFNSHYTGA DATA SEQUENCE TKAGLLRGGY HFARPDKSTG STQAKFFLKN GGGWSDDNRT LPGMLDIEYN DATA SEQUENCE PYGATcYGLS HSQMVAWIHD FVNEYHHATS RWPMIYTTAD WWNRcTGNAK DATA SEQUENCE GFGDKCPLVL AAYSSSPPKT IPGDWKTWTI WQNSDKYKHG GDSDKFNGPM DATA SEQUENCE TQLRKLASG 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.786 174.700 0.143 0.000 1.109 10 T CA 0.000 62.164 62.100 0.107 0.000 1.349 10 T CB 0.000 68.933 68.868 0.109 0.000 0.612 11 T N -0.883 113.791 114.554 0.201 0.000 2.883 11 T HA 0.802 5.148 4.350 -0.006 0.000 0.296 11 T C -1.150 173.739 174.700 0.316 0.000 1.117 11 T CA -0.713 61.556 62.100 0.282 0.000 1.006 11 T CB 1.503 70.576 68.868 0.342 0.000 1.191 11 T HN 0.550 nan 8.240 nan 0.000 0.508 12 V N 1.765 121.947 119.914 0.446 0.000 2.495 12 V HA 0.543 4.659 4.120 -0.006 0.000 0.298 12 V C -0.099 176.271 176.094 0.460 0.000 1.031 12 V CA -0.799 61.757 62.300 0.425 0.000 0.871 12 V CB 1.533 33.628 31.823 0.454 0.000 0.988 12 V HN 1.028 nan 8.190 nan 0.000 0.432 13 Q N 2.648 122.598 119.800 0.250 0.000 2.327 13 Q HA 0.636 4.972 4.340 -0.006 0.000 0.254 13 Q C 0.100 175.986 176.000 -0.190 0.000 0.952 13 Q CA 0.698 56.536 55.803 0.058 0.000 0.884 13 Q CB 1.369 30.110 28.738 0.005 0.000 1.224 13 Q HN 0.981 nan 8.270 nan 0.000 0.422 14 G N 2.163 110.581 108.800 -0.637 0.000 2.815 14 G HA2 0.743 4.699 3.960 -0.006 0.000 0.305 14 G HA3 0.743 4.699 3.960 -0.006 0.000 0.305 14 G C -1.591 172.921 174.900 -0.647 0.000 1.277 14 G CA -0.394 43.935 45.100 -1.286 0.000 0.795 14 G HN 0.842 nan 8.290 nan 0.000 0.528 15 F N -1.267 118.201 119.950 -0.804 0.000 2.817 15 F HA 0.722 5.248 4.527 -0.001 0.000 0.317 15 F C -2.004 173.678 175.800 -0.197 0.000 1.168 15 F CA -1.233 56.472 58.000 -0.493 0.000 0.911 15 F CB 1.715 40.404 39.000 -0.518 0.000 1.337 15 F HN 0.717 nan 8.300 nan 0.000 0.464 16 D N 0.998 121.329 120.400 -0.116 0.000 2.732 16 D HA 0.713 5.350 4.640 -0.006 0.000 0.229 16 D C -1.023 175.262 176.300 -0.025 0.000 1.152 16 D CA -0.618 53.310 54.000 -0.118 0.000 0.854 16 D CB 2.956 43.702 40.800 -0.090 0.000 1.590 16 D HN 0.962 nan 8.370 nan 0.000 0.468 17 I N -1.896 118.688 120.570 0.025 0.000 3.191 17 I HA 0.877 5.044 4.170 -0.006 0.000 0.313 17 I C -0.923 175.280 176.117 0.143 0.000 1.193 17 I CA -0.913 60.401 61.300 0.024 0.000 0.968 17 I CB 2.216 40.087 38.000 -0.216 0.000 1.262 17 I HN 0.676 nan 8.210 nan 0.000 0.456 18 S N 0.027 115.835 115.700 0.180 0.000 2.757 18 S HA 0.298 4.764 4.470 -0.006 0.000 0.285 18 S C 0.291 175.117 174.600 0.376 0.000 1.196 18 S CA -0.225 58.115 58.200 0.234 0.000 0.856 18 S CB 0.924 64.187 63.200 0.105 0.000 1.212 18 S HN 0.912 nan 8.310 nan 0.000 0.516 19 N N 0.530 119.421 118.700 0.317 0.000 2.513 19 N HA -0.204 4.532 4.740 -0.006 0.000 0.187 19 N C 1.093 176.809 175.510 0.344 0.000 1.056 19 N CA 1.561 54.790 53.050 0.298 0.000 0.907 19 N CB -1.220 37.425 38.487 0.263 0.000 0.954 19 N HN 0.786 nan 8.380 nan 0.000 0.445 20 H N -0.668 118.495 119.070 0.156 0.000 2.489 20 H HA 0.032 4.584 4.556 -0.007 0.000 0.293 20 H C 0.123 175.523 175.328 0.119 0.000 1.066 20 H CA 0.523 56.639 56.048 0.114 0.000 1.305 20 H CB 0.351 30.166 29.762 0.089 0.000 1.386 20 H HN 0.325 nan 8.280 nan 0.000 0.551 21 Q N 0.821 120.801 119.800 0.299 0.000 2.430 21 Q HA 0.130 4.466 4.340 -0.006 0.000 0.245 21 Q C 0.579 176.757 176.000 0.296 0.000 1.021 21 Q CA -0.109 55.840 55.803 0.243 0.000 0.867 21 Q CB 1.346 30.198 28.738 0.189 0.000 1.210 21 Q HN 0.134 nan 8.270 nan 0.000 0.487 22 K N 0.375 120.878 120.400 0.171 0.000 2.211 22 K HA 0.022 4.338 4.320 -0.006 0.000 0.203 22 K C 0.334 177.008 176.600 0.124 0.000 1.050 22 K CA 0.622 56.977 56.287 0.113 0.000 0.945 22 K CB 0.394 32.932 32.500 0.064 0.000 0.732 22 K HN 0.386 nan 8.250 nan 0.000 0.451 23 S N 0.024 115.822 115.700 0.163 0.000 2.566 23 S HA 0.404 4.870 4.470 -0.006 0.000 0.273 23 S C -1.493 173.157 174.600 0.084 0.000 1.157 23 S CA -0.871 57.409 58.200 0.135 0.000 0.938 23 S CB 1.547 64.787 63.200 0.067 0.000 1.087 23 S HN -0.144 nan 8.310 nan 0.000 0.474 24 V N 4.598 124.513 119.914 0.002 0.000 2.588 24 V HA 0.479 4.595 4.120 -0.006 0.000 0.304 24 V C -0.019 175.849 176.094 -0.376 0.000 1.042 24 V CA -0.966 61.153 62.300 -0.302 0.000 0.877 24 V CB 1.786 33.178 31.823 -0.718 0.000 0.996 24 V HN 0.938 nan 8.190 nan 0.000 0.425 25 N N 2.973 121.520 118.700 -0.254 0.000 2.663 25 N HA 0.273 5.009 4.740 -0.006 0.000 0.250 25 N C 0.573 175.978 175.510 -0.175 0.000 1.129 25 N CA -0.250 52.718 53.050 -0.135 0.000 0.995 25 N CB 0.154 38.603 38.487 -0.063 0.000 1.324 25 N HN 0.576 nan 8.380 nan 0.000 0.512 26 F N 1.079 121.065 119.950 0.060 0.000 2.216 26 F HA -0.098 4.425 4.527 -0.007 0.000 0.300 26 F C 2.230 178.017 175.800 -0.023 0.000 1.085 26 F CA 0.691 58.731 58.000 0.067 0.000 1.326 26 F CB -0.070 38.978 39.000 0.079 0.000 1.027 26 F HN 0.475 nan 8.300 nan 0.000 0.497 27 E N 0.412 120.696 120.200 0.140 0.000 2.051 27 E HA -0.162 4.184 4.350 -0.006 0.000 0.192 27 E C 2.334 178.903 176.600 -0.053 0.000 0.991 27 E CA 1.327 57.754 56.400 0.045 0.000 0.799 27 E CB -0.502 29.221 29.700 0.039 0.000 0.748 27 E HN 0.253 nan 8.360 nan 0.000 0.449 28 A N 0.585 123.338 122.820 -0.112 0.000 1.902 28 A HA -0.110 4.206 4.320 -0.006 0.000 0.217 28 A C 2.382 179.628 177.584 -0.563 0.000 1.181 28 A CA 2.050 53.952 52.037 -0.226 0.000 0.623 28 A CB -0.946 17.968 19.000 -0.142 0.000 0.818 28 A HN 0.326 nan 8.150 nan 0.000 0.443 29 A N -0.135 122.248 122.820 -0.728 0.000 1.902 29 A HA -0.189 4.127 4.320 -0.006 0.000 0.217 29 A C 2.098 179.463 177.584 -0.365 0.000 1.181 29 A CA 2.326 53.824 52.037 -0.898 0.000 0.623 29 A CB -0.450 18.159 19.000 -0.652 0.000 0.818 29 A HN 0.517 nan 8.150 nan 0.000 0.443 30 K N -0.165 120.147 120.400 -0.146 0.000 2.057 30 K HA -0.171 4.146 4.320 -0.006 0.000 0.207 30 K C 2.033 178.598 176.600 -0.059 0.000 1.049 30 K CA 1.831 58.095 56.287 -0.039 0.000 0.931 30 K CB -0.127 32.387 32.500 0.023 0.000 0.714 30 K HN 0.230 nan 8.250 nan 0.000 0.440 31 K N 1.064 121.411 120.400 -0.089 0.000 2.147 31 K HA -0.137 4.180 4.320 -0.006 0.000 0.205 31 K C 1.082 177.649 176.600 -0.056 0.000 1.049 31 K CA 1.820 58.072 56.287 -0.059 0.000 0.936 31 K CB -0.436 32.029 32.500 -0.059 0.000 0.722 31 K HN 0.175 nan 8.250 nan 0.000 0.446 32 D N -1.424 118.913 120.400 -0.106 0.000 2.328 32 D HA 0.117 4.753 4.640 -0.006 0.000 0.226 32 D C 0.596 176.895 176.300 -0.002 0.000 1.066 32 D CA 0.868 54.843 54.000 -0.042 0.000 0.861 32 D CB 0.204 41.002 40.800 -0.002 0.000 0.912 32 D HN 0.407 nan 8.370 nan 0.000 0.521 33 G N -0.658 108.136 108.800 -0.010 0.000 2.184 33 G HA2 -0.137 3.820 3.960 -0.006 0.000 0.206 33 G HA3 -0.137 3.820 3.960 -0.006 0.000 0.206 33 G C 0.500 175.420 174.900 0.034 0.000 0.995 33 G CA 0.010 45.127 45.100 0.029 0.000 0.651 33 G HN 0.574 nan 8.290 nan 0.000 0.511 34 A N 0.185 123.006 122.820 0.002 0.000 2.450 34 A HA 0.644 4.960 4.320 -0.006 0.000 0.255 34 A C 1.126 178.748 177.584 0.064 0.000 1.096 34 A CA 0.744 52.780 52.037 -0.001 0.000 0.778 34 A CB 0.405 19.380 19.000 -0.042 0.000 1.031 34 A HN 0.273 nan 8.150 nan 0.000 0.494 35 Q N 0.615 120.471 119.800 0.093 0.000 2.211 35 Q HA 0.234 4.570 4.340 -0.006 0.000 0.242 35 Q C -0.677 175.484 176.000 0.268 0.000 0.825 35 Q CA 0.511 56.421 55.803 0.179 0.000 0.951 35 Q CB 0.569 29.437 28.738 0.216 0.000 1.130 35 Q HN 0.846 nan 8.270 nan 0.000 0.496 36 F N -2.195 117.832 119.950 0.128 0.000 2.645 36 F HA 0.792 5.317 4.527 -0.004 0.000 0.310 36 F C -1.191 174.661 175.800 0.088 0.000 1.102 36 F CA -1.520 56.528 58.000 0.080 0.000 0.952 36 F CB 1.413 40.438 39.000 0.042 0.000 1.326 36 F HN -0.309 nan 8.300 nan 0.000 0.456 37 V N 3.554 123.532 119.914 0.107 0.000 2.851 37 V HA 0.599 4.715 4.120 -0.006 0.000 0.307 37 V C -1.613 174.503 176.094 0.037 0.000 1.129 37 V CA -0.726 61.458 62.300 -0.193 0.000 0.932 37 V CB 2.256 33.745 31.823 -0.556 0.000 1.024 37 V HN 0.844 nan 8.190 nan 0.000 0.426 38 M N 6.818 126.461 119.600 0.071 0.000 2.238 38 M HA 0.612 5.089 4.480 -0.006 0.000 0.350 38 M C -0.697 175.780 176.300 0.294 0.000 1.138 38 M CA -0.367 55.081 55.300 0.248 0.000 1.040 38 M CB 1.051 33.815 32.600 0.274 0.000 1.639 38 M HN 0.459 nan 8.290 nan 0.000 0.451 39 I N 2.048 122.854 120.570 0.392 0.000 2.466 39 I HA 0.337 4.503 4.170 -0.006 0.000 0.289 39 I C 0.182 176.379 176.117 0.132 0.000 1.026 39 I CA -0.840 60.636 61.300 0.293 0.000 1.078 39 I CB 2.098 40.275 38.000 0.295 0.000 1.249 39 I HN 0.591 nan 8.210 nan 0.000 0.429 40 K N 4.393 124.587 120.400 -0.344 0.000 2.447 40 K HA 0.294 4.611 4.320 -0.006 0.000 0.281 40 K C 0.554 177.116 176.600 -0.063 0.000 1.031 40 K CA 0.298 56.072 56.287 -0.854 0.000 1.019 40 K CB 0.989 33.089 32.500 -0.667 0.000 0.918 40 K HN 0.837 nan 8.250 nan 0.000 0.476 41 A N 3.389 126.136 122.820 -0.123 0.000 1.944 41 A HA 0.122 4.438 4.320 -0.006 0.000 0.207 41 A C 0.341 177.860 177.584 -0.109 0.000 1.265 41 A CA 1.105 52.951 52.037 -0.319 0.000 0.712 41 A CB 0.118 18.807 19.000 -0.518 0.000 0.915 41 A HN 0.794 nan 8.150 nan 0.000 0.470 42 T N -2.560 112.048 114.554 0.089 0.000 2.864 42 T HA 0.634 4.981 4.350 -0.006 0.000 0.299 42 T C -1.134 173.715 174.700 0.249 0.000 1.166 42 T CA -0.568 61.691 62.100 0.266 0.000 1.007 42 T CB 2.094 71.106 68.868 0.239 0.000 1.219 42 T HN 0.325 nan 8.240 nan 0.000 0.506 43 E N -0.232 120.220 120.200 0.420 0.000 2.321 43 E HA 0.518 4.864 4.350 -0.006 0.000 0.278 43 E C 0.627 177.466 176.600 0.399 0.000 0.902 43 E CA -0.067 56.428 56.400 0.159 0.000 0.758 43 E CB 1.244 30.929 29.700 -0.025 0.000 1.213 43 E HN 1.351 nan 8.360 nan 0.000 0.426 44 G N 2.408 111.413 108.800 0.342 0.000 2.596 44 G HA2 -0.405 3.552 3.960 -0.006 0.000 0.295 44 G HA3 -0.405 3.552 3.960 -0.006 0.000 0.295 44 G C 0.794 175.941 174.900 0.413 0.000 1.240 44 G CA 0.890 46.218 45.100 0.379 0.000 0.985 44 G HN 0.934 nan 8.290 nan 0.000 0.555 45 T N -3.886 110.721 114.554 0.088 0.000 3.014 45 T HA 0.354 4.701 4.350 -0.006 0.000 0.250 45 T C 1.839 175.970 174.700 -0.948 0.000 1.060 45 T CA 1.957 63.890 62.100 -0.278 0.000 1.040 45 T CB 0.149 68.939 68.868 -0.131 0.000 0.971 45 T HN 1.831 nan 8.240 nan 0.000 0.497 46 T N -2.386 111.877 114.554 -0.486 0.000 3.041 46 T HA 0.290 4.636 4.350 -0.006 0.000 0.276 46 T C -0.155 174.645 174.700 0.168 0.000 0.948 46 T CA -0.574 61.304 62.100 -0.370 0.000 0.885 46 T CB -0.502 68.287 68.868 -0.133 0.000 1.175 46 T HN 0.317 nan 8.240 nan 0.000 0.529 47 Y N 3.200 123.652 120.300 0.254 0.000 2.365 47 Y HA 0.560 5.106 4.550 -0.007 0.000 0.340 47 Y C -0.267 175.885 175.900 0.420 0.000 1.016 47 Y CA -1.005 57.273 58.100 0.297 0.000 1.196 47 Y CB 0.646 39.230 38.460 0.208 0.000 1.167 47 Y HN -0.007 nan 8.280 nan 0.000 0.509 48 K N 5.590 126.004 120.400 0.023 0.000 2.265 48 K HA 0.122 4.439 4.320 -0.006 0.000 0.267 48 K C -0.949 175.547 176.600 -0.173 0.000 0.994 48 K CA -0.911 55.379 56.287 0.005 0.000 0.860 48 K CB 0.983 33.477 32.500 -0.009 0.000 1.099 48 K HN 0.653 nan 8.250 nan 0.000 0.448 49 D N 2.590 123.036 120.400 0.076 0.000 2.382 49 D HA -0.049 4.587 4.640 -0.006 0.000 0.259 49 D C 0.730 177.083 176.300 0.089 0.000 1.224 49 D CA 0.344 54.444 54.000 0.165 0.000 0.894 49 D CB 1.109 42.069 40.800 0.266 0.000 1.127 49 D HN 0.655 nan 8.370 nan 0.000 0.487 50 T N 0.397 114.967 114.554 0.026 0.000 3.118 50 T HA -0.012 4.335 4.350 -0.006 0.000 0.260 50 T C 1.563 176.279 174.700 0.026 0.000 1.139 50 T CA 0.164 62.272 62.100 0.013 0.000 1.085 50 T CB 0.160 69.014 68.868 -0.023 0.000 0.934 50 T HN 0.226 nan 8.240 nan 0.000 0.518 51 V N 0.077 120.009 119.914 0.030 0.000 3.660 51 V HA 0.236 4.353 4.120 -0.006 0.000 0.276 51 V C 1.724 177.751 176.094 -0.111 0.000 1.317 51 V CA -0.225 62.000 62.300 -0.126 0.000 1.097 51 V CB -0.900 30.759 31.823 -0.274 0.000 0.863 51 V HN 0.444 nan 8.190 nan 0.000 0.438 52 F N 2.696 122.635 119.950 -0.018 0.000 2.063 52 F HA -0.261 4.264 4.527 -0.004 0.000 0.298 52 F C 2.220 178.063 175.800 0.071 0.000 1.109 52 F CA 2.253 60.295 58.000 0.069 0.000 1.212 52 F CB -0.239 38.777 39.000 0.026 0.000 0.973 52 F HN 0.202 nan 8.300 nan 0.000 0.480 53 N N 0.447 119.164 118.700 0.028 0.000 2.084 53 N HA -0.192 4.545 4.740 -0.006 0.000 0.190 53 N C 2.215 177.666 175.510 -0.098 0.000 1.030 53 N CA 1.870 54.880 53.050 -0.066 0.000 0.849 53 N CB -0.905 37.618 38.487 0.060 0.000 1.012 53 N HN 0.525 nan 8.380 nan 0.000 0.423 54 S N 0.012 115.669 115.700 -0.070 0.000 2.368 54 S HA -0.131 4.335 4.470 -0.006 0.000 0.225 54 S C 1.769 176.401 174.600 0.052 0.000 1.030 54 S CA 1.009 59.190 58.200 -0.031 0.000 0.999 54 S CB -0.810 62.359 63.200 -0.051 0.000 0.844 54 S HN 0.475 nan 8.310 nan 0.000 0.459 55 H N -0.985 118.105 119.070 0.033 0.000 2.321 55 H HA -0.045 4.507 4.556 -0.006 0.000 0.300 55 H C 2.081 177.269 175.328 -0.235 0.000 1.087 55 H CA 1.676 57.795 56.048 0.119 0.000 1.319 55 H CB -0.260 29.598 29.762 0.161 0.000 1.379 55 H HN 0.484 nan 8.280 nan 0.000 0.501 56 Y N 1.311 121.385 120.300 -0.376 0.000 2.181 56 Y HA -0.240 4.307 4.550 -0.005 0.000 0.288 56 Y C 2.509 178.183 175.900 -0.376 0.000 1.146 56 Y CA 1.686 59.486 58.100 -0.500 0.000 1.164 56 Y CB -0.169 37.785 38.460 -0.842 0.000 0.982 56 Y HN 0.083 nan 8.280 nan 0.000 0.515 57 T N -0.732 113.756 114.554 -0.110 0.000 2.777 57 T HA -0.132 4.215 4.350 -0.006 0.000 0.266 57 T C 2.043 176.609 174.700 -0.225 0.000 1.040 57 T CA 1.320 63.349 62.100 -0.118 0.000 1.141 57 T CB -0.997 67.846 68.868 -0.041 0.000 0.868 57 T HN 0.572 nan 8.240 nan 0.000 0.444 58 G N 1.249 109.895 108.800 -0.257 0.000 2.440 58 G HA2 -0.097 3.859 3.960 -0.006 0.000 0.218 58 G HA3 -0.097 3.859 3.960 -0.006 0.000 0.218 58 G C 1.832 176.234 174.900 -0.831 0.000 1.154 58 G CA 0.947 45.858 45.100 -0.316 0.000 0.767 58 G HN 0.582 nan 8.290 nan 0.000 0.552 59 A N 0.145 122.110 122.820 -1.425 0.000 1.933 59 A HA 0.006 4.322 4.320 -0.006 0.000 0.218 59 A C 2.533 179.806 177.584 -0.519 0.000 1.175 59 A CA 2.410 53.762 52.037 -1.141 0.000 0.628 59 A CB -0.841 17.595 19.000 -0.941 0.000 0.814 59 A HN 0.306 nan 8.150 nan 0.000 0.444 60 T N -0.055 114.227 114.554 -0.454 0.000 2.777 60 T HA -0.113 4.234 4.350 -0.006 0.000 0.266 60 T C 1.926 176.515 174.700 -0.185 0.000 1.040 60 T CA 1.671 63.594 62.100 -0.295 0.000 1.141 60 T CB -0.167 68.547 68.868 -0.256 0.000 0.868 60 T HN 0.523 nan 8.240 nan 0.000 0.444 61 K N 1.073 121.373 120.400 -0.167 0.000 2.148 61 K HA 0.118 4.434 4.320 -0.006 0.000 0.204 61 K C 2.407 178.971 176.600 -0.060 0.000 1.050 61 K CA 0.990 57.224 56.287 -0.089 0.000 0.942 61 K CB -0.150 32.314 32.500 -0.060 0.000 0.724 61 K HN 0.258 nan 8.250 nan 0.000 0.446 62 A N 0.419 123.198 122.820 -0.068 0.000 2.209 62 A HA 0.106 4.422 4.320 -0.006 0.000 0.212 62 A C 1.354 178.932 177.584 -0.011 0.000 1.158 62 A CA 0.980 53.015 52.037 -0.003 0.000 0.742 62 A CB -0.409 18.644 19.000 0.088 0.000 0.790 62 A HN 0.427 nan 8.150 nan 0.000 0.472 63 G N -1.368 107.403 108.800 -0.048 0.000 2.137 63 G HA2 -0.205 3.752 3.960 -0.006 0.000 0.237 63 G HA3 -0.205 3.752 3.960 -0.006 0.000 0.237 63 G C 0.007 174.894 174.900 -0.021 0.000 1.002 63 G CA 0.284 45.363 45.100 -0.035 0.000 0.702 63 G HN 0.444 nan 8.290 nan 0.000 0.515 64 L N 0.132 121.334 121.223 -0.036 0.000 2.375 64 L HA 0.530 4.867 4.340 -0.006 0.000 0.271 64 L C 1.412 178.266 176.870 -0.028 0.000 1.107 64 L CA -1.029 53.815 54.840 0.008 0.000 0.806 64 L CB 0.884 42.971 42.059 0.047 0.000 1.146 64 L HN 0.048 nan 8.230 nan 0.000 0.447 65 L N 3.943 125.190 121.223 0.039 0.000 2.456 65 L HA 0.252 4.588 4.340 -0.006 0.000 0.272 65 L C 0.213 177.104 176.870 0.034 0.000 1.189 65 L CA 0.088 54.949 54.840 0.036 0.000 0.846 65 L CB 0.102 42.212 42.059 0.084 0.000 1.111 65 L HN 0.675 nan 8.230 nan 0.000 0.475 66 R N 2.463 122.946 120.500 -0.029 0.000 2.707 66 R HA 0.841 5.177 4.340 -0.006 0.000 0.272 66 R C -1.036 175.312 176.300 0.079 0.000 1.011 66 R CA -0.673 55.400 56.100 -0.045 0.000 0.893 66 R CB 1.593 31.699 30.300 -0.323 0.000 1.233 66 R HN 0.615 nan 8.270 nan 0.000 0.464 67 G N -0.551 108.390 108.800 0.235 0.000 2.684 67 G HA2 0.610 4.566 3.960 -0.006 0.000 0.290 67 G HA3 0.610 4.566 3.960 -0.006 0.000 0.290 67 G C -1.183 174.047 174.900 0.551 0.000 1.425 67 G CA -0.407 44.946 45.100 0.421 0.000 0.822 67 G HN 0.676 nan 8.290 nan 0.000 0.482 68 G N -1.489 107.684 108.800 0.621 0.000 2.462 68 G HA2 0.690 4.646 3.960 -0.006 0.000 0.319 68 G HA3 0.690 4.646 3.960 -0.006 0.000 0.319 68 G C -0.966 174.397 174.900 0.772 0.000 1.171 68 G CA -0.473 45.038 45.100 0.685 0.000 0.920 68 G HN 1.264 nan 8.290 nan 0.000 0.499 69 Y N -1.320 119.293 120.300 0.523 0.000 2.581 69 Y HA 0.724 5.270 4.550 -0.007 0.000 0.345 69 Y C -0.960 174.908 175.900 -0.054 0.000 1.036 69 Y CA -1.737 56.480 58.100 0.195 0.000 1.042 69 Y CB 1.528 40.020 38.460 0.053 0.000 1.289 69 Y HN 0.684 nan 8.280 nan 0.000 0.471 70 H N 2.750 121.569 119.070 -0.418 0.000 2.481 70 H HA 0.407 4.960 4.556 -0.006 0.000 0.333 70 H C -1.944 173.360 175.328 -0.041 0.000 1.066 70 H CA -1.400 54.409 56.048 -0.399 0.000 1.209 70 H CB 0.999 30.252 29.762 -0.849 0.000 1.445 70 H HN 0.728 nan 8.280 nan 0.000 0.488 71 F N 4.908 124.529 119.950 -0.549 0.000 2.413 71 F HA 0.489 5.012 4.527 -0.006 0.000 0.359 71 F C 0.104 175.599 175.800 -0.507 0.000 1.122 71 F CA -0.527 57.264 58.000 -0.349 0.000 1.160 71 F CB 0.001 38.908 39.000 -0.155 0.000 1.146 71 F HN 0.761 nan 8.300 nan 0.000 0.514 72 A N 6.989 129.311 122.820 -0.829 0.000 2.462 72 A HA 0.434 4.750 4.320 -0.006 0.000 0.243 72 A C 0.148 177.403 177.584 -0.549 0.000 1.076 72 A CA -0.399 51.352 52.037 -0.477 0.000 0.773 72 A CB 0.323 18.965 19.000 -0.596 0.000 1.010 72 A HN 0.819 nan 8.150 nan 0.000 0.493 73 R N 2.658 122.975 120.500 -0.305 0.000 2.547 73 R HA 0.214 4.551 4.340 -0.006 0.000 0.280 73 R C -2.525 173.477 176.300 -0.496 0.000 1.630 73 R CA -1.306 54.592 56.100 -0.336 0.000 1.470 73 R CB 1.401 31.763 30.300 0.103 0.000 1.178 73 R HN 0.452 nan 8.270 nan 0.000 0.591 74 P HA -0.131 nan 4.420 nan 0.000 0.226 74 P C 0.754 177.789 177.300 -0.441 0.000 1.153 74 P CA 0.995 63.280 63.100 -1.359 0.000 0.777 74 P CB 0.262 30.855 31.700 -1.844 0.000 0.794 75 D N -1.041 119.255 120.400 -0.174 0.000 2.348 75 D HA -0.123 4.513 4.640 -0.006 0.000 0.216 75 D C 1.270 177.622 176.300 0.086 0.000 0.970 75 D CA 0.950 54.975 54.000 0.043 0.000 0.889 75 D CB -0.296 40.590 40.800 0.143 0.000 0.912 75 D HN 0.085 nan 8.370 nan 0.000 0.524 76 K N -0.031 120.428 120.400 0.098 0.000 2.352 76 K HA 0.134 4.451 4.320 -0.006 0.000 0.194 76 K C 0.833 177.530 176.600 0.161 0.000 1.038 76 K CA 0.315 56.674 56.287 0.120 0.000 1.023 76 K CB 0.762 33.328 32.500 0.111 0.000 0.840 76 K HN 0.390 nan 8.250 nan 0.000 0.519 77 S N -1.084 114.772 115.700 0.260 0.000 2.656 77 S HA 0.167 4.634 4.470 -0.006 0.000 0.265 77 S C -0.390 174.464 174.600 0.424 0.000 1.132 77 S CA -0.691 57.671 58.200 0.270 0.000 0.819 77 S CB 0.794 64.124 63.200 0.217 0.000 1.119 77 S HN 0.117 nan 8.310 nan 0.000 0.476 78 T N -0.884 113.810 114.554 0.233 0.000 2.813 78 T HA 0.518 4.864 4.350 -0.006 0.000 0.297 78 T C 1.669 176.230 174.700 -0.232 0.000 1.036 78 T CA 0.074 62.222 62.100 0.080 0.000 1.044 78 T CB 0.071 68.940 68.868 0.002 0.000 0.993 78 T HN 1.447 nan 8.240 nan 0.000 0.535 79 G N 0.131 108.375 108.800 -0.925 0.000 2.422 79 G HA2 -0.215 3.741 3.960 -0.006 0.000 0.218 79 G HA3 -0.215 3.741 3.960 -0.006 0.000 0.218 79 G C 1.820 176.428 174.900 -0.487 0.000 1.146 79 G CA 0.939 45.239 45.100 -1.333 0.000 0.769 79 G HN 0.812 nan 8.290 nan 0.000 0.547 80 S N -0.013 115.507 115.700 -0.299 0.000 2.368 80 S HA -0.126 4.340 4.470 -0.006 0.000 0.225 80 S C 2.488 177.000 174.600 -0.146 0.000 1.030 80 S CA 2.225 60.299 58.200 -0.209 0.000 0.999 80 S CB -0.655 62.465 63.200 -0.133 0.000 0.844 80 S HN 0.346 nan 8.310 nan 0.000 0.459 81 T N 2.102 116.614 114.554 -0.071 0.000 2.684 81 T HA -0.144 4.202 4.350 -0.006 0.000 0.267 81 T C 1.967 176.710 174.700 0.071 0.000 1.036 81 T CA 1.785 63.892 62.100 0.012 0.000 1.148 81 T CB -0.414 68.485 68.868 0.052 0.000 0.863 81 T HN 0.546 nan 8.240 nan 0.000 0.436 82 Q N 0.216 120.080 119.800 0.105 0.000 2.119 82 Q HA 0.029 4.366 4.340 -0.006 0.000 0.201 82 Q C 2.757 178.775 176.000 0.029 0.000 0.972 82 Q CA 1.182 57.106 55.803 0.202 0.000 0.847 82 Q CB -0.299 28.702 28.738 0.438 0.000 0.903 82 Q HN 0.554 nan 8.270 nan 0.000 0.433 83 A N 1.669 124.299 122.820 -0.316 0.000 1.892 83 A HA -0.261 4.056 4.320 -0.006 0.000 0.218 83 A C 1.926 179.421 177.584 -0.147 0.000 1.188 83 A CA 1.737 53.378 52.037 -0.659 0.000 0.631 83 A CB -0.370 18.040 19.000 -0.985 0.000 0.822 83 A HN 0.197 nan 8.150 nan 0.000 0.447 84 K N -1.807 118.543 120.400 -0.083 0.000 2.097 84 K HA -0.103 4.213 4.320 -0.006 0.000 0.206 84 K C 1.807 178.465 176.600 0.096 0.000 1.049 84 K CA 1.482 57.760 56.287 -0.014 0.000 0.933 84 K CB -0.316 32.183 32.500 -0.002 0.000 0.717 84 K HN 0.511 nan 8.250 nan 0.000 0.442 85 F N 1.209 121.169 119.950 0.015 0.000 2.113 85 F HA -0.187 4.337 4.527 -0.006 0.000 0.297 85 F C 1.980 177.861 175.800 0.135 0.000 1.103 85 F CA 0.946 58.991 58.000 0.075 0.000 1.248 85 F CB -0.544 38.531 39.000 0.126 0.000 0.999 85 F HN -0.049 nan 8.300 nan 0.000 0.475 86 F N 1.031 120.903 119.950 -0.130 0.000 2.091 86 F HA -0.225 4.298 4.527 -0.007 0.000 0.299 86 F C 1.973 177.692 175.800 -0.135 0.000 1.103 86 F CA 1.868 59.781 58.000 -0.145 0.000 1.228 86 F CB -0.986 38.049 39.000 0.059 0.000 0.984 86 F HN 0.012 nan 8.300 nan 0.000 0.477 87 L N -0.013 121.103 121.223 -0.177 0.000 2.127 87 L HA -0.226 4.110 4.340 -0.006 0.000 0.211 87 L C 2.212 178.924 176.870 -0.263 0.000 1.089 87 L CA 1.542 56.204 54.840 -0.297 0.000 0.757 87 L CB -0.585 41.343 42.059 -0.218 0.000 0.899 87 L HN 0.086 nan 8.230 nan 0.000 0.434 88 K N -0.486 119.792 120.400 -0.202 0.000 2.426 88 K HA 0.061 4.377 4.320 -0.006 0.000 0.193 88 K C 0.455 176.913 176.600 -0.236 0.000 1.028 88 K CA 0.265 56.451 56.287 -0.167 0.000 1.047 88 K CB 0.225 32.683 32.500 -0.070 0.000 0.821 88 K HN 0.258 nan 8.250 nan 0.000 0.513 89 N N -0.438 118.043 118.700 -0.366 0.000 2.466 89 N HA 0.090 4.826 4.740 -0.006 0.000 0.272 89 N C 0.132 175.267 175.510 -0.625 0.000 1.455 89 N CA 0.409 53.195 53.050 -0.439 0.000 0.875 89 N CB 1.919 40.068 38.487 -0.564 0.000 1.372 89 N HN 0.280 nan 8.380 nan 0.000 0.492 90 G N -0.288 108.164 108.800 -0.581 0.000 2.296 90 G HA2 -0.191 3.766 3.960 -0.006 0.000 0.188 90 G HA3 -0.191 3.766 3.960 -0.006 0.000 0.188 90 G C 0.902 175.485 174.900 -0.527 0.000 1.000 90 G CA -0.084 44.576 45.100 -0.734 0.000 0.672 90 G HN 0.361 nan 8.290 nan 0.000 0.483 91 G N 0.889 109.195 108.800 -0.824 0.000 2.985 91 G HA2 0.484 4.441 3.960 -0.006 0.000 0.209 91 G HA3 0.484 4.441 3.960 -0.006 0.000 0.209 91 G C 1.051 175.651 174.900 -0.500 0.000 1.165 91 G CA 1.171 45.429 45.100 -1.405 0.000 0.776 91 G HN 1.142 nan 8.290 nan 0.000 0.541 92 G N -0.821 107.813 108.800 -0.276 0.000 2.699 92 G HA2 0.318 4.274 3.960 -0.006 0.000 0.246 92 G HA3 0.318 4.274 3.960 -0.006 0.000 0.246 92 G C -1.033 173.957 174.900 0.150 0.000 1.219 92 G CA -0.492 44.551 45.100 -0.094 0.000 0.866 92 G HN 0.294 nan 8.290 nan 0.000 0.572 93 W N 0.644 121.913 121.300 -0.050 0.000 3.256 93 W HA 0.564 5.220 4.660 -0.007 0.000 0.324 93 W C -0.315 176.194 176.519 -0.018 0.000 1.196 93 W CA -0.533 56.832 57.345 0.034 0.000 1.206 93 W CB 1.800 31.326 29.460 0.109 0.000 1.385 93 W HN 0.898 nan 8.180 nan 0.000 0.522 94 S N 2.671 117.674 115.700 -1.162 0.000 2.618 94 S HA 0.300 4.766 4.470 -0.006 0.000 0.277 94 S C -1.217 172.293 174.600 -1.816 0.000 1.138 94 S CA -0.845 56.536 58.200 -1.363 0.000 0.844 94 S CB 1.774 64.633 63.200 -0.569 0.000 1.127 94 S HN 0.469 nan 8.310 nan 0.000 0.474 95 D N 1.152 120.771 120.400 -1.302 0.000 2.608 95 D HA 0.212 4.849 4.640 -0.006 0.000 0.224 95 D C 0.179 176.286 176.300 -0.322 0.000 1.123 95 D CA -0.224 53.430 54.000 -0.577 0.000 1.030 95 D CB -0.188 40.519 40.800 -0.155 0.000 1.093 95 D HN 0.576 nan 8.370 nan 0.000 0.497 96 D N 0.715 120.924 120.400 -0.320 0.000 2.440 96 D HA 0.013 4.650 4.640 -0.006 0.000 0.216 96 D C 0.126 176.353 176.300 -0.120 0.000 1.150 96 D CA -0.361 53.523 54.000 -0.194 0.000 0.832 96 D CB -0.178 40.505 40.800 -0.195 0.000 0.992 96 D HN 0.081 nan 8.370 nan 0.000 0.502 97 N N 0.309 118.954 118.700 -0.092 0.000 2.909 97 N HA -0.167 4.570 4.740 -0.006 0.000 0.242 97 N C 0.474 175.958 175.510 -0.045 0.000 0.975 97 N CA 0.752 53.774 53.050 -0.046 0.000 0.921 97 N CB -0.712 37.751 38.487 -0.039 0.000 1.112 97 N HN 0.333 nan 8.380 nan 0.000 0.581 98 R N -0.923 119.537 120.500 -0.066 0.000 2.517 98 R HA 0.242 4.579 4.340 -0.006 0.000 0.265 98 R C -0.148 176.127 176.300 -0.041 0.000 0.921 98 R CA 0.339 56.399 56.100 -0.066 0.000 1.054 98 R CB 0.527 30.767 30.300 -0.099 0.000 1.340 98 R HN 0.107 nan 8.270 nan 0.000 0.551 99 T N 2.094 116.645 114.554 -0.006 0.000 2.809 99 T HA 0.506 4.852 4.350 -0.006 0.000 0.284 99 T C 0.215 175.093 174.700 0.297 0.000 0.992 99 T CA -0.496 61.657 62.100 0.088 0.000 0.957 99 T CB 2.031 70.886 68.868 -0.022 0.000 0.942 99 T HN -0.102 nan 8.240 nan 0.000 0.439 100 L N 4.872 126.272 121.223 0.296 0.000 2.436 100 L HA 0.371 4.707 4.340 -0.006 0.000 0.265 100 L C -1.783 175.363 176.870 0.459 0.000 1.168 100 L CA -2.244 52.784 54.840 0.314 0.000 0.815 100 L CB 0.375 42.559 42.059 0.208 0.000 1.109 100 L HN 0.332 nan 8.230 nan 0.000 0.462 101 P HA 0.010 nan 4.420 nan 0.000 0.269 101 P C -0.048 177.419 177.300 0.278 0.000 1.209 101 P CA -0.220 63.000 63.100 0.199 0.000 0.776 101 P CB 0.347 32.039 31.700 -0.012 0.000 0.876 102 G N 2.233 111.230 108.800 0.329 0.000 2.559 102 G HA2 0.276 4.233 3.960 -0.006 0.000 0.235 102 G HA3 0.276 4.233 3.960 -0.006 0.000 0.235 102 G C -0.392 174.643 174.900 0.225 0.000 1.266 102 G CA -0.396 44.947 45.100 0.405 0.000 0.847 102 G HN 0.601 nan 8.290 nan 0.000 0.583 103 M N 2.188 121.990 119.600 0.337 0.000 2.243 103 M HA 0.519 4.995 4.480 -0.006 0.000 0.324 103 M C -1.173 175.118 176.300 -0.015 0.000 1.031 103 M CA -1.072 54.310 55.300 0.137 0.000 0.949 103 M CB 1.750 34.435 32.600 0.142 0.000 1.615 103 M HN 0.400 nan 8.290 nan 0.000 0.430 104 L N 5.349 126.509 121.223 -0.105 0.000 2.278 104 L HA 0.382 4.718 4.340 -0.006 0.000 0.287 104 L C -0.807 175.926 176.870 -0.229 0.000 1.072 104 L CA 0.324 54.971 54.840 -0.322 0.000 0.819 104 L CB 0.711 42.482 42.059 -0.479 0.000 1.176 104 L HN 0.642 nan 8.230 nan 0.000 0.435 105 D N 5.572 125.821 120.400 -0.253 0.000 2.411 105 D HA 0.164 4.801 4.640 -0.006 0.000 0.225 105 D C -0.888 175.113 176.300 -0.499 0.000 1.156 105 D CA -0.137 53.737 54.000 -0.211 0.000 0.874 105 D CB 0.502 41.189 40.800 -0.189 0.000 1.034 105 D HN 0.474 nan 8.370 nan 0.000 0.502 106 I N 3.860 124.137 120.570 -0.489 0.000 2.464 106 I HA 0.337 4.503 4.170 -0.006 0.000 0.277 106 I C -0.903 174.444 176.117 -1.285 0.000 1.040 106 I CA -0.194 60.644 61.300 -0.771 0.000 1.153 106 I CB 0.584 38.294 38.000 -0.484 0.000 1.274 106 I HN 0.431 nan 8.210 nan 0.000 0.469 107 E N 4.175 123.535 120.200 -1.401 0.000 1.616 107 E HA 0.347 4.694 4.350 -0.006 0.000 0.166 107 E C -1.262 174.765 176.600 -0.954 0.000 1.791 107 E CA -0.809 54.436 56.400 -1.924 0.000 1.091 107 E CB 0.035 29.065 29.700 -1.116 0.000 1.718 107 E HN 0.113 nan 8.360 nan 0.000 0.657 108 Y N 1.490 121.620 120.300 -0.283 0.000 2.805 108 Y HA 0.139 4.685 4.550 -0.006 0.000 0.331 108 Y C 0.749 176.695 175.900 0.076 0.000 1.241 108 Y CA 0.211 58.355 58.100 0.073 0.000 1.546 108 Y CB -0.085 38.426 38.460 0.085 0.000 1.248 108 Y HN 0.385 nan 8.280 nan 0.000 0.559 109 N N 5.536 124.234 118.700 -0.003 0.000 2.416 109 N HA 0.082 4.819 4.740 -0.006 0.000 0.265 109 N C -2.064 173.371 175.510 -0.124 0.000 1.195 109 N CA -1.841 51.052 53.050 -0.261 0.000 0.943 109 N CB 0.873 38.837 38.487 -0.872 0.000 1.115 109 N HN 0.269 nan 8.380 nan 0.000 0.481 110 P HA 0.026 nan 4.420 nan 0.000 0.237 110 P C -0.255 176.646 177.300 -0.665 0.000 1.178 110 P CA 0.857 63.639 63.100 -0.531 0.000 0.766 110 P CB 0.024 31.218 31.700 -0.845 0.000 0.876 111 Y N -1.238 119.070 120.300 0.013 0.000 2.524 111 Y HA 0.463 5.009 4.550 -0.006 0.000 0.266 111 Y C 1.710 177.606 175.900 -0.006 0.000 1.180 111 Y CA -0.026 58.083 58.100 0.014 0.000 1.244 111 Y CB -0.381 38.109 38.460 0.050 0.000 1.125 111 Y HN -0.008 nan 8.280 nan 0.000 0.524 112 G N 0.219 109.027 108.800 0.013 0.000 2.132 112 G HA2 -0.043 3.914 3.960 -0.006 0.000 0.228 112 G HA3 -0.043 3.914 3.960 -0.006 0.000 0.228 112 G C -0.068 174.832 174.900 -0.001 0.000 1.000 112 G CA -0.057 45.044 45.100 0.003 0.000 0.693 112 G HN 0.650 nan 8.290 nan 0.000 0.515 113 A N 0.654 123.457 122.820 -0.028 0.000 2.332 113 A HA 0.854 5.170 4.320 -0.006 0.000 0.300 113 A C 0.483 178.015 177.584 -0.088 0.000 1.153 113 A CA 0.569 52.586 52.037 -0.033 0.000 0.764 113 A CB 0.688 19.691 19.000 0.005 0.000 1.174 113 A HN 1.839 nan 8.150 nan 0.000 0.467 114 T N -0.715 113.806 114.554 -0.055 0.000 2.934 114 T HA 0.218 4.565 4.350 -0.006 0.000 0.306 114 T C 0.938 175.597 174.700 -0.069 0.000 1.042 114 T CA 0.597 62.663 62.100 -0.057 0.000 1.145 114 T CB -0.522 68.325 68.868 -0.036 0.000 0.982 114 T HN 1.632 nan 8.240 nan 0.000 0.544 115 c N 2.476 121.033 118.600 -0.072 0.000 4.167 115 c HA -0.215 4.351 4.570 -0.006 0.000 0.293 115 c C 0.942 175.146 174.090 0.190 0.000 1.489 115 c CA 0.933 57.275 56.329 0.021 0.000 2.041 115 c CB -3.424 39.021 42.510 -0.108 0.000 1.287 115 c HN 1.179 nan 8.230 nan 0.000 0.791 116 Y N -2.889 117.450 120.300 0.063 0.000 4.604 116 Y HA -0.211 4.335 4.550 -0.006 0.000 0.230 116 Y C 1.461 177.368 175.900 0.011 0.000 1.066 116 Y CA 1.683 59.805 58.100 0.036 0.000 1.990 116 Y CB -1.790 36.657 38.460 -0.023 0.000 1.619 116 Y HN 1.496 nan 8.280 nan 0.000 0.649 117 G N -0.627 108.229 108.800 0.094 0.000 2.159 117 G HA2 -0.310 3.647 3.960 -0.006 0.000 0.256 117 G HA3 -0.310 3.647 3.960 -0.006 0.000 0.256 117 G C 0.058 174.989 174.900 0.052 0.000 0.977 117 G CA 0.218 45.353 45.100 0.058 0.000 0.652 117 G HN 0.450 nan 8.290 nan 0.000 0.531 118 L N 1.380 122.641 121.223 0.064 0.000 2.360 118 L HA 0.600 4.936 4.340 -0.006 0.000 0.271 118 L C 1.433 178.315 176.870 0.020 0.000 1.057 118 L CA -0.182 54.687 54.840 0.047 0.000 0.803 118 L CB 1.552 43.643 42.059 0.053 0.000 1.207 118 L HN 0.416 nan 8.230 nan 0.000 0.445 119 S N -0.445 115.264 115.700 0.015 0.000 2.634 119 S HA 0.119 4.586 4.470 -0.006 0.000 0.261 119 S C 1.092 175.728 174.600 0.060 0.000 1.271 119 S CA -0.352 57.842 58.200 -0.011 0.000 0.985 119 S CB 0.528 63.712 63.200 -0.027 0.000 0.968 119 S HN 0.651 nan 8.310 nan 0.000 0.568 120 H N 0.717 119.729 119.070 -0.096 0.000 2.319 120 H HA -0.114 4.439 4.556 -0.006 0.000 0.299 120 H C 2.562 177.851 175.328 -0.066 0.000 1.092 120 H CA 1.605 57.580 56.048 -0.121 0.000 1.302 120 H CB -0.138 29.552 29.762 -0.120 0.000 1.373 120 H HN 0.821 nan 8.280 nan 0.000 0.497 121 S N 0.721 116.481 115.700 0.100 0.000 2.406 121 S HA -0.157 4.309 4.470 -0.006 0.000 0.228 121 S C 1.947 176.594 174.600 0.078 0.000 1.020 121 S CA 0.837 59.077 58.200 0.066 0.000 0.965 121 S CB -0.172 63.052 63.200 0.039 0.000 0.798 121 S HN 0.457 nan 8.310 nan 0.000 0.488 122 Q N 0.086 119.935 119.800 0.081 0.000 2.084 122 Q HA -0.015 4.321 4.340 -0.006 0.000 0.202 122 Q C 2.201 178.302 176.000 0.168 0.000 0.978 122 Q CA 1.614 57.486 55.803 0.115 0.000 0.844 122 Q CB -0.326 28.470 28.738 0.097 0.000 0.898 122 Q HN 0.541 nan 8.270 nan 0.000 0.426 123 M N 0.008 119.677 119.600 0.115 0.000 2.132 123 M HA -0.103 4.374 4.480 -0.006 0.000 0.263 123 M C 1.896 178.307 176.300 0.184 0.000 1.065 123 M CA 1.295 56.667 55.300 0.120 0.000 1.122 123 M CB -0.132 32.459 32.600 -0.015 0.000 1.365 123 M HN -0.013 nan 8.290 nan 0.000 0.411 124 V N 0.544 120.530 119.914 0.120 0.000 2.343 124 V HA -0.258 3.858 4.120 -0.006 0.000 0.247 124 V C 2.571 178.871 176.094 0.342 0.000 1.051 124 V CA 1.829 64.262 62.300 0.221 0.000 1.036 124 V CB -1.704 30.210 31.823 0.151 0.000 0.654 124 V HN 0.628 nan 8.190 nan 0.000 0.451 125 A N -1.188 121.775 122.820 0.240 0.000 1.902 125 A HA -0.279 4.038 4.320 -0.006 0.000 0.217 125 A C 1.966 179.754 177.584 0.339 0.000 1.181 125 A CA 1.902 54.068 52.037 0.215 0.000 0.623 125 A CB -0.904 18.172 19.000 0.127 0.000 0.818 125 A HN 0.719 nan 8.150 nan 0.000 0.443 126 W N 0.608 122.017 121.300 0.182 0.000 2.355 126 W HA -0.191 4.465 4.660 -0.007 0.000 0.309 126 W C 1.835 178.513 176.519 0.265 0.000 1.206 126 W CA 2.145 59.604 57.345 0.189 0.000 1.284 126 W CB -0.177 29.355 29.460 0.120 0.000 1.145 126 W HN 0.313 nan 8.180 nan 0.000 0.502 127 I N -0.694 120.275 120.570 0.665 0.000 2.252 127 I HA -0.332 3.835 4.170 -0.006 0.000 0.245 127 I C 2.411 178.872 176.117 0.574 0.000 1.102 127 I CA 1.935 63.567 61.300 0.553 0.000 1.385 127 I CB -1.111 37.084 38.000 0.324 0.000 1.064 127 I HN 0.089 nan 8.210 nan 0.000 0.414 128 H N 1.330 120.738 119.070 0.562 0.000 2.319 128 H HA -0.245 4.308 4.556 -0.006 0.000 0.297 128 H C 1.813 177.307 175.328 0.276 0.000 1.097 128 H CA 2.365 58.679 56.048 0.444 0.000 1.285 128 H CB 0.004 29.929 29.762 0.271 0.000 1.368 128 H HN 0.239 nan 8.280 nan 0.000 0.495 129 D N -0.341 120.243 120.400 0.307 0.000 2.097 129 D HA -0.164 4.472 4.640 -0.006 0.000 0.195 129 D C 1.996 178.284 176.300 -0.019 0.000 0.989 129 D CA 1.086 55.143 54.000 0.095 0.000 0.827 129 D CB -0.652 40.140 40.800 -0.013 0.000 0.966 129 D HN 0.366 nan 8.370 nan 0.000 0.456 130 F N 1.514 121.331 119.950 -0.223 0.000 2.069 130 F HA -0.239 4.284 4.527 -0.006 0.000 0.298 130 F C 2.317 178.170 175.800 0.088 0.000 1.113 130 F CA 1.718 59.607 58.000 -0.185 0.000 1.214 130 F CB -0.436 38.378 39.000 -0.311 0.000 0.978 130 F HN -0.065 nan 8.300 nan 0.000 0.474 131 V N -0.872 119.340 119.914 0.497 0.000 2.515 131 V HA -0.201 3.915 4.120 -0.006 0.000 0.250 131 V C 2.052 178.420 176.094 0.456 0.000 1.058 131 V CA 2.116 64.753 62.300 0.563 0.000 1.064 131 V CB -1.035 31.177 31.823 0.649 0.000 0.675 131 V HN 0.329 nan 8.190 nan 0.000 0.461 132 N N 0.970 119.835 118.700 0.276 0.000 2.142 132 N HA -0.158 4.579 4.740 -0.006 0.000 0.186 132 N C 1.861 177.436 175.510 0.107 0.000 1.023 132 N CA 1.906 55.075 53.050 0.198 0.000 0.852 132 N CB -0.462 38.019 38.487 -0.009 0.000 0.998 132 N HN 0.742 nan 8.380 nan 0.000 0.424 133 E N 0.262 120.466 120.200 0.008 0.000 2.085 133 E HA -0.188 4.158 4.350 -0.006 0.000 0.194 133 E C 1.891 178.454 176.600 -0.062 0.000 0.994 133 E CA 1.057 57.413 56.400 -0.074 0.000 0.801 133 E CB -0.463 29.127 29.700 -0.183 0.000 0.743 133 E HN 0.465 nan 8.360 nan 0.000 0.453 134 Y N -0.289 119.924 120.300 -0.145 0.000 2.181 134 Y HA -0.238 4.309 4.550 -0.006 0.000 0.288 134 Y C 2.437 178.282 175.900 -0.092 0.000 1.146 134 Y CA 2.458 60.497 58.100 -0.101 0.000 1.164 134 Y CB -0.471 37.995 38.460 0.011 0.000 0.982 134 Y HN 0.343 nan 8.280 nan 0.000 0.515 135 H N -1.761 117.257 119.070 -0.087 0.000 2.389 135 H HA -0.160 4.392 4.556 -0.006 0.000 0.299 135 H C 2.196 177.309 175.328 -0.359 0.000 1.081 135 H CA 2.180 57.967 56.048 -0.435 0.000 1.345 135 H CB -0.406 28.680 29.762 -1.127 0.000 1.393 135 H HN 0.521 nan 8.280 nan 0.000 0.520 136 H N -0.502 118.396 119.070 -0.287 0.000 2.353 136 H HA -0.062 4.490 4.556 -0.006 0.000 0.300 136 H C 2.159 177.311 175.328 -0.293 0.000 1.090 136 H CA 1.920 57.818 56.048 -0.250 0.000 1.327 136 H CB -0.218 29.465 29.762 -0.131 0.000 1.383 136 H HN 0.464 nan 8.280 nan 0.000 0.508 137 A N -0.926 121.780 122.820 -0.189 0.000 1.930 137 A HA -0.069 4.248 4.320 -0.006 0.000 0.215 137 A C 2.351 179.751 177.584 -0.307 0.000 1.176 137 A CA 1.760 53.661 52.037 -0.226 0.000 0.632 137 A CB -0.509 18.331 19.000 -0.267 0.000 0.819 137 A HN 0.648 nan 8.150 nan 0.000 0.445 138 T N -6.934 107.374 114.554 -0.411 0.000 2.971 138 T HA 0.284 4.631 4.350 -0.006 0.000 0.252 138 T C 0.809 175.369 174.700 -0.234 0.000 1.022 138 T CA 1.074 63.009 62.100 -0.276 0.000 0.980 138 T CB 0.295 68.963 68.868 -0.334 0.000 1.044 138 T HN 0.537 nan 8.240 nan 0.000 0.501 139 S N 0.272 115.660 115.700 -0.519 0.000 2.857 139 S HA -0.114 4.353 4.470 -0.006 0.000 0.268 139 S C 0.023 174.226 174.600 -0.662 0.000 1.297 139 S CA 0.493 58.293 58.200 -0.667 0.000 1.280 139 S CB -0.668 62.346 63.200 -0.309 0.000 1.562 139 S HN 0.577 nan 8.310 nan 0.000 0.661 140 R N -0.295 119.872 120.500 -0.556 0.000 2.514 140 R HA 0.426 4.763 4.340 -0.006 0.000 0.301 140 R C -0.639 175.621 176.300 -0.068 0.000 0.962 140 R CA -0.614 55.257 56.100 -0.382 0.000 0.882 140 R CB 0.543 30.447 30.300 -0.661 0.000 1.143 140 R HN 0.272 nan 8.270 nan 0.000 0.452 141 W N 4.489 125.948 121.300 0.265 0.000 2.253 141 W HA 0.210 4.866 4.660 -0.007 0.000 0.322 141 W C -1.473 175.149 176.519 0.171 0.000 1.342 141 W CA -1.175 56.319 57.345 0.248 0.000 1.218 141 W CB 0.183 29.722 29.460 0.131 0.000 1.205 141 W HN 0.337 nan 8.180 nan 0.000 0.551 142 P HA 0.096 nan 4.420 nan 0.000 0.274 142 P C -0.377 177.024 177.300 0.167 0.000 1.237 142 P CA -0.134 62.981 63.100 0.024 0.000 0.793 142 P CB 0.733 32.337 31.700 -0.159 0.000 0.977 143 M N 1.145 120.811 119.600 0.109 0.000 2.242 143 M HA 0.292 4.768 4.480 -0.006 0.000 0.344 143 M C 0.424 176.773 176.300 0.082 0.000 1.140 143 M CA 0.192 55.564 55.300 0.121 0.000 1.160 143 M CB 0.035 32.701 32.600 0.109 0.000 1.491 143 M HN 0.181 nan 8.290 nan 0.000 0.459 144 I N 2.275 122.870 120.570 0.042 0.000 2.362 144 I HA 0.251 4.418 4.170 -0.006 0.000 0.289 144 I C -1.107 174.917 176.117 -0.155 0.000 0.994 144 I CA -0.669 60.599 61.300 -0.054 0.000 1.158 144 I CB 1.078 39.047 38.000 -0.052 0.000 1.315 144 I HN 0.568 nan 8.210 nan 0.000 0.451 145 Y N 7.086 127.233 120.300 -0.254 0.000 2.335 145 Y HA 0.604 5.150 4.550 -0.006 0.000 0.339 145 Y C -0.105 175.602 175.900 -0.321 0.000 0.987 145 Y CA 0.148 58.082 58.100 -0.276 0.000 1.140 145 Y CB 1.398 39.701 38.460 -0.262 0.000 1.173 145 Y HN 0.607 nan 8.280 nan 0.000 0.486 146 T N 3.020 117.051 114.554 -0.873 0.000 2.661 146 T HA 0.454 4.800 4.350 -0.006 0.000 0.305 146 T C -1.060 173.265 174.700 -0.624 0.000 1.441 146 T CA -0.184 61.480 62.100 -0.726 0.000 0.999 146 T CB 0.896 69.576 68.868 -0.314 0.000 1.650 146 T HN 0.751 nan 8.240 nan 0.000 0.489 147 T N -0.290 114.058 114.554 -0.344 0.000 2.940 147 T HA 0.747 5.093 4.350 -0.006 0.000 0.288 147 T C 1.534 176.223 174.700 -0.019 0.000 1.033 147 T CA -0.014 61.978 62.100 -0.180 0.000 1.033 147 T CB 1.302 70.138 68.868 -0.054 0.000 1.079 147 T HN 0.809 nan 8.240 nan 0.000 0.496 148 A N 0.855 123.662 122.820 -0.021 0.000 1.902 148 A HA -0.063 4.254 4.320 -0.006 0.000 0.217 148 A C 1.927 179.590 177.584 0.131 0.000 1.181 148 A CA 2.193 54.264 52.037 0.057 0.000 0.623 148 A CB -1.346 17.663 19.000 0.015 0.000 0.818 148 A HN 1.061 nan 8.150 nan 0.000 0.443 149 D N -1.936 118.532 120.400 0.113 0.000 2.104 149 D HA -0.236 4.401 4.640 -0.006 0.000 0.194 149 D C 1.693 178.067 176.300 0.124 0.000 0.994 149 D CA 1.667 55.744 54.000 0.128 0.000 0.830 149 D CB -0.312 40.597 40.800 0.182 0.000 0.959 149 D HN 0.616 nan 8.370 nan 0.000 0.452 150 W N 0.221 121.474 121.300 -0.078 0.000 2.379 150 W HA -0.088 4.569 4.660 -0.005 0.000 0.307 150 W C 2.160 178.628 176.519 -0.084 0.000 1.200 150 W CA 1.215 58.428 57.345 -0.220 0.000 1.297 150 W CB -0.483 28.610 29.460 -0.611 0.000 1.140 150 W HN 0.165 nan 8.180 nan 0.000 0.507 151 W N 1.373 122.760 121.300 0.144 0.000 2.342 151 W HA -0.295 4.361 4.660 -0.005 0.000 0.297 151 W C 1.974 178.404 176.519 -0.149 0.000 1.213 151 W CA 2.047 59.429 57.345 0.063 0.000 1.251 151 W CB -0.895 28.635 29.460 0.117 0.000 1.136 151 W HN 0.013 nan 8.180 nan 0.000 0.526 152 N N 0.477 119.199 118.700 0.036 0.000 2.106 152 N HA -0.222 4.514 4.740 -0.006 0.000 0.188 152 N C 2.055 177.410 175.510 -0.258 0.000 1.029 152 N CA 2.159 55.161 53.050 -0.080 0.000 0.848 152 N CB -0.666 37.829 38.487 0.013 0.000 1.007 152 N HN 0.033 nan 8.380 nan 0.000 0.423 153 R N -0.699 119.636 120.500 -0.276 0.000 2.075 153 R HA 0.005 4.342 4.340 -0.006 0.000 0.232 153 R C 1.320 177.361 176.300 -0.431 0.000 1.126 153 R CA 1.688 57.620 56.100 -0.279 0.000 0.963 153 R CB -0.457 29.694 30.300 -0.247 0.000 0.858 153 R HN 0.355 nan 8.270 nan 0.000 0.435 154 c N -0.614 117.466 118.600 -0.867 0.000 2.780 154 c HA 0.171 4.737 4.570 -0.006 0.000 0.267 154 c C 2.066 175.651 174.090 -0.842 0.000 1.266 154 c CA 0.578 56.340 56.329 -0.944 0.000 1.709 154 c CB 0.244 41.674 42.510 -1.799 0.000 1.975 154 c HN 0.711 nan 8.230 nan 0.000 0.582 155 T N -3.521 110.409 114.554 -1.039 0.000 3.040 155 T HA 0.351 4.697 4.350 -0.006 0.000 0.266 155 T C 1.343 175.430 174.700 -1.022 0.000 1.005 155 T CA 0.997 62.518 62.100 -0.966 0.000 0.906 155 T CB 0.112 68.261 68.868 -1.198 0.000 1.082 155 T HN 0.740 nan 8.240 nan 0.000 0.531 156 G N 2.398 110.378 108.800 -1.367 0.000 2.221 156 G HA2 -0.329 3.627 3.960 -0.006 0.000 0.265 156 G HA3 -0.329 3.627 3.960 -0.006 0.000 0.265 156 G C 0.274 175.002 174.900 -0.287 0.000 1.041 156 G CA 0.318 44.987 45.100 -0.718 0.000 0.807 156 G HN 1.024 nan 8.290 nan 0.000 0.502 157 N N -2.161 116.375 118.700 -0.273 0.000 2.738 157 N HA -0.055 4.681 4.740 -0.006 0.000 0.249 157 N C 0.711 176.339 175.510 0.196 0.000 1.047 157 N CA 1.928 55.022 53.050 0.073 0.000 0.707 157 N CB -1.208 37.359 38.487 0.133 0.000 0.937 157 N HN 1.946 nan 8.380 nan 0.000 0.545 158 A N 0.648 123.500 122.820 0.054 0.000 2.511 158 A HA 0.279 4.596 4.320 -0.006 0.000 0.242 158 A C 0.798 178.664 177.584 0.470 0.000 1.069 158 A CA 0.259 52.419 52.037 0.205 0.000 0.763 158 A CB 0.394 19.458 19.000 0.107 0.000 1.001 158 A HN 0.437 nan 8.150 nan 0.000 0.498 159 K N 0.485 121.019 120.400 0.224 0.000 2.179 159 K HA 0.602 4.919 4.320 -0.006 0.000 0.238 159 K C 1.070 177.675 176.600 0.008 0.000 1.033 159 K CA 0.150 56.495 56.287 0.097 0.000 0.926 159 K CB 0.532 33.035 32.500 0.004 0.000 1.151 159 K HN 1.359 nan 8.250 nan 0.000 0.492 160 G N -0.100 108.581 108.800 -0.199 0.000 2.195 160 G HA2 -0.217 3.739 3.960 -0.006 0.000 0.224 160 G HA3 -0.217 3.739 3.960 -0.006 0.000 0.224 160 G C 0.370 174.861 174.900 -0.682 0.000 0.990 160 G CA -0.205 44.641 45.100 -0.422 0.000 0.639 160 G HN 0.487 nan 8.290 nan 0.000 0.514 161 F N 0.679 120.368 119.950 -0.435 0.000 2.746 161 F HA 0.366 4.889 4.527 -0.006 0.000 0.313 161 F C 2.420 177.684 175.800 -0.894 0.000 1.095 161 F CA 0.722 58.400 58.000 -0.538 0.000 1.224 161 F CB 0.220 39.011 39.000 -0.349 0.000 1.060 161 F HN 0.180 nan 8.300 nan 0.000 0.584 162 G N 0.710 108.877 108.800 -1.055 0.000 2.422 162 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.218 162 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.218 162 G C 1.104 175.670 174.900 -0.557 0.000 1.140 162 G CA 1.346 45.649 45.100 -1.329 0.000 0.775 162 G HN 0.421 nan 8.290 nan 0.000 0.545 163 D N -0.294 119.860 120.400 -0.411 0.000 2.349 163 D HA 0.242 4.879 4.640 -0.006 0.000 0.215 163 D C 1.864 178.005 176.300 -0.264 0.000 1.016 163 D CA 1.361 55.205 54.000 -0.261 0.000 0.870 163 D CB -0.087 40.581 40.800 -0.220 0.000 0.917 163 D HN 0.424 nan 8.370 nan 0.000 0.524 164 K N -0.079 120.087 120.400 -0.390 0.000 2.312 164 K HA 0.344 4.661 4.320 -0.006 0.000 0.206 164 K C 0.959 177.456 176.600 -0.173 0.000 1.121 164 K CA 0.593 56.522 56.287 -0.597 0.000 0.923 164 K CB -0.388 31.253 32.500 -1.432 0.000 1.162 164 K HN 0.263 nan 8.250 nan 0.000 0.478 165 C N 2.764 122.070 119.300 0.011 0.000 2.285 165 C HA 0.531 4.987 4.460 -0.006 0.000 0.335 165 C C -2.458 172.783 174.990 0.418 0.000 1.267 165 C CA -1.673 57.525 59.018 0.299 0.000 1.762 165 C CB 0.938 28.916 27.740 0.397 0.000 2.365 165 C HN 0.425 nan 8.230 nan 0.000 0.527 166 P HA 0.099 nan 4.420 nan 0.000 0.265 166 P C -0.498 176.865 177.300 0.106 0.000 1.193 166 P CA -0.104 63.133 63.100 0.229 0.000 0.765 166 P CB 0.385 32.188 31.700 0.171 0.000 0.823 167 L N 5.468 126.610 121.223 -0.135 0.000 2.292 167 L HA 0.360 4.696 4.340 -0.006 0.000 0.284 167 L C -0.902 175.823 176.870 -0.241 0.000 1.065 167 L CA -0.196 54.287 54.840 -0.595 0.000 0.806 167 L CB 1.091 42.290 42.059 -1.434 0.000 1.175 167 L HN 0.060 nan 8.230 nan 0.000 0.431 168 V N 6.652 126.445 119.914 -0.201 0.000 2.334 168 V HA 0.382 4.498 4.120 -0.006 0.000 0.281 168 V C -0.478 175.535 176.094 -0.135 0.000 1.016 168 V CA -0.521 61.777 62.300 -0.004 0.000 0.832 168 V CB 1.156 33.075 31.823 0.160 0.000 0.999 168 V HN 0.626 nan 8.190 nan 0.000 0.439 169 L N 5.282 126.444 121.223 -0.103 0.000 2.305 169 L HA 0.854 5.191 4.340 -0.006 0.000 0.284 169 L C 0.353 177.172 176.870 -0.085 0.000 1.013 169 L CA -0.330 54.381 54.840 -0.215 0.000 0.819 169 L CB 1.278 43.197 42.059 -0.234 0.000 1.227 169 L HN 0.683 nan 8.230 nan 0.000 0.417 170 A N 4.787 127.483 122.820 -0.207 0.000 2.289 170 A HA 0.861 5.177 4.320 -0.006 0.000 0.298 170 A C -0.321 177.204 177.584 -0.098 0.000 1.208 170 A CA 0.182 52.178 52.037 -0.068 0.000 0.845 170 A CB 0.383 19.281 19.000 -0.170 0.000 1.125 170 A HN 1.278 nan 8.150 nan 0.000 0.517 171 A N 2.834 125.712 122.820 0.096 0.000 2.541 171 A HA 0.536 4.852 4.320 -0.006 0.000 0.285 171 A C -1.568 176.246 177.584 0.382 0.000 1.058 171 A CA -0.537 51.554 52.037 0.090 0.000 0.886 171 A CB 0.380 19.408 19.000 0.046 0.000 1.411 171 A HN 0.640 nan 8.150 nan 0.000 0.403 172 Y N 1.274 121.649 120.300 0.126 0.000 2.504 172 Y HA 0.688 5.235 4.550 -0.004 0.000 0.351 172 Y C 0.984 176.950 175.900 0.110 0.000 0.988 172 Y CA -0.516 57.631 58.100 0.078 0.000 1.239 172 Y CB 0.937 39.410 38.460 0.022 0.000 1.128 172 Y HN 0.716 nan 8.280 nan 0.000 0.525 173 S N 0.423 116.320 115.700 0.328 0.000 2.595 173 S HA 0.284 4.751 4.470 -0.006 0.000 0.270 173 S C 0.474 175.253 174.600 0.297 0.000 1.145 173 S CA -0.116 58.247 58.200 0.272 0.000 0.825 173 S CB 0.530 63.885 63.200 0.259 0.000 1.107 173 S HN 0.525 nan 8.310 nan 0.000 0.461 174 S N 1.077 116.900 115.700 0.206 0.000 2.527 174 S HA 0.254 4.721 4.470 -0.006 0.000 0.222 174 S C 0.485 175.246 174.600 0.270 0.000 0.985 174 S CA 0.084 58.404 58.200 0.199 0.000 0.921 174 S CB -0.179 63.088 63.200 0.112 0.000 0.772 174 S HN 0.518 nan 8.310 nan 0.000 0.529 175 S N 3.166 119.006 115.700 0.233 0.000 2.537 175 S HA 0.631 5.097 4.470 -0.006 0.000 0.301 175 S C -2.776 171.726 174.600 -0.164 0.000 1.092 175 S CA -1.323 56.933 58.200 0.093 0.000 1.048 175 S CB 1.448 64.658 63.200 0.017 0.000 1.053 175 S HN 0.182 nan 8.310 nan 0.000 0.501 176 P HA 0.257 nan 4.420 nan 0.000 0.271 176 P C -2.632 174.197 177.300 -0.786 0.000 1.233 176 P CA -1.177 61.122 63.100 -1.336 0.000 0.789 176 P CB -0.728 30.606 31.700 -0.610 0.000 0.951 177 P HA 0.111 nan 4.420 nan 0.000 0.268 177 P C 0.588 177.762 177.300 -0.209 0.000 1.204 177 P CA 0.408 63.224 63.100 -0.474 0.000 0.768 177 P CB 0.143 31.530 31.700 -0.521 0.000 0.842 178 K N 0.931 121.255 120.400 -0.127 0.000 2.334 178 K HA 0.143 4.459 4.320 -0.006 0.000 0.195 178 K C 0.793 177.374 176.600 -0.033 0.000 1.045 178 K CA 0.989 57.239 56.287 -0.063 0.000 1.004 178 K CB -0.512 31.960 32.500 -0.047 0.000 0.837 178 K HN 0.516 nan 8.250 nan 0.000 0.510 179 T N 2.411 116.943 114.554 -0.038 0.000 2.772 179 T HA 0.532 4.879 4.350 -0.006 0.000 0.288 179 T C -0.741 173.953 174.700 -0.010 0.000 0.994 179 T CA -0.476 61.617 62.100 -0.011 0.000 0.951 179 T CB 0.721 69.587 68.868 -0.003 0.000 0.933 179 T HN 0.185 nan 8.240 nan 0.000 0.447 180 I N 6.385 126.967 120.570 0.020 0.000 2.339 180 I HA 0.364 4.531 4.170 -0.006 0.000 0.290 180 I C -1.745 174.415 176.117 0.072 0.000 0.994 180 I CA -3.329 57.991 61.300 0.033 0.000 1.191 180 I CB 0.836 38.876 38.000 0.067 0.000 1.343 180 I HN 0.365 nan 8.210 nan 0.000 0.458 181 P HA 0.312 nan 4.420 nan 0.000 0.274 181 P C 0.453 177.933 177.300 0.299 0.000 1.256 181 P CA 0.289 63.472 63.100 0.140 0.000 0.795 181 P CB 0.934 32.612 31.700 -0.037 0.000 1.038 182 G N 2.073 111.096 108.800 0.372 0.000 2.582 182 G HA2 -0.275 3.681 3.960 -0.006 0.000 0.288 182 G HA3 -0.275 3.681 3.960 -0.006 0.000 0.288 182 G C 0.132 175.132 174.900 0.167 0.000 1.247 182 G CA 0.725 46.041 45.100 0.360 0.000 0.972 182 G HN 0.727 nan 8.290 nan 0.000 0.557 183 D N -0.734 119.658 120.400 -0.014 0.000 2.424 183 D HA 0.121 4.757 4.640 -0.006 0.000 0.220 183 D C 0.460 176.698 176.300 -0.104 0.000 1.150 183 D CA -0.453 53.503 54.000 -0.074 0.000 0.831 183 D CB -0.253 40.466 40.800 -0.136 0.000 0.981 183 D HN 0.500 nan 8.370 nan 0.000 0.500 184 W N 1.224 122.494 121.300 -0.049 0.000 2.223 184 W HA 0.224 4.881 4.660 -0.005 0.000 0.334 184 W C 1.673 178.153 176.519 -0.065 0.000 1.334 184 W CA 0.066 57.368 57.345 -0.072 0.000 1.246 184 W CB 0.616 30.014 29.460 -0.103 0.000 1.184 184 W HN 0.143 nan 8.180 nan 0.000 0.563 185 K N 2.052 122.536 120.400 0.141 0.000 2.025 185 K HA -0.046 4.270 4.320 -0.006 0.000 0.207 185 K C 1.034 177.644 176.600 0.015 0.000 1.049 185 K CA 1.839 58.151 56.287 0.042 0.000 0.933 185 K CB -0.239 32.258 32.500 -0.005 0.000 0.714 185 K HN 0.490 nan 8.250 nan 0.000 0.438 186 T N -2.113 112.447 114.554 0.009 0.000 2.693 186 T HA 0.456 4.802 4.350 -0.006 0.000 0.304 186 T C -1.653 172.979 174.700 -0.113 0.000 1.471 186 T CA -0.327 61.694 62.100 -0.131 0.000 0.993 186 T CB 0.407 69.056 68.868 -0.365 0.000 1.554 186 T HN 0.532 nan 8.240 nan 0.000 0.496 187 W N 1.509 122.718 121.300 -0.151 0.000 2.251 187 W HA 0.453 5.109 4.660 -0.007 0.000 0.329 187 W C 0.161 176.589 176.519 -0.152 0.000 1.234 187 W CA -0.607 56.620 57.345 -0.197 0.000 1.228 187 W CB -0.606 28.747 29.460 -0.179 0.000 1.135 187 W HN 0.632 nan 8.180 nan 0.000 0.576 188 T N 2.256 116.858 114.554 0.080 0.000 2.939 188 T HA 0.143 4.489 4.350 -0.006 0.000 0.254 188 T C 0.736 175.550 174.700 0.191 0.000 1.041 188 T CA 0.815 62.914 62.100 -0.001 0.000 1.142 188 T CB 0.083 68.994 68.868 0.072 0.000 0.874 188 T HN 0.263 nan 8.240 nan 0.000 0.452 189 I N 0.114 120.920 120.570 0.393 0.000 2.647 189 I HA 0.438 4.605 4.170 -0.006 0.000 0.295 189 I C -1.621 174.733 176.117 0.396 0.000 1.078 189 I CA -1.130 60.453 61.300 0.470 0.000 1.048 189 I CB 2.706 40.914 38.000 0.346 0.000 1.239 189 I HN 0.216 nan 8.210 nan 0.000 0.421 190 W N 6.613 127.853 121.300 -0.100 0.000 2.471 190 W HA 0.406 5.063 4.660 -0.004 0.000 0.318 190 W C -0.796 175.608 176.519 -0.192 0.000 1.034 190 W CA -1.064 55.963 57.345 -0.531 0.000 1.224 190 W CB 1.121 29.745 29.460 -1.394 0.000 1.335 190 W HN 0.445 nan 8.180 nan 0.000 0.452 191 Q N 5.940 125.741 119.800 0.001 0.000 2.361 191 Q HA 0.061 4.398 4.340 -0.006 0.000 0.250 191 Q C 1.051 176.888 176.000 -0.272 0.000 1.023 191 Q CA 0.126 55.881 55.803 -0.078 0.000 0.915 191 Q CB 0.554 29.437 28.738 0.241 0.000 1.238 191 Q HN 0.702 nan 8.270 nan 0.000 0.451 192 N N 1.634 119.877 118.700 -0.763 0.000 2.325 192 N HA -0.031 4.705 4.740 -0.006 0.000 0.182 192 N C -0.266 174.963 175.510 -0.469 0.000 1.088 192 N CA 0.295 52.745 53.050 -0.999 0.000 0.879 192 N CB 0.604 37.975 38.487 -1.861 0.000 0.983 192 N HN 0.394 nan 8.380 nan 0.000 0.471 193 S N 0.013 115.344 115.700 -0.615 0.000 2.588 193 S HA 0.247 4.713 4.470 -0.006 0.000 0.269 193 S C -1.328 172.672 174.600 -1.000 0.000 1.157 193 S CA -0.569 57.097 58.200 -0.891 0.000 0.824 193 S CB 1.398 64.332 63.200 -0.442 0.000 1.126 193 S HN 0.098 nan 8.310 nan 0.000 0.464 194 D N -0.554 119.243 120.400 -1.005 0.000 2.388 194 D HA 0.283 4.919 4.640 -0.006 0.000 0.221 194 D C 0.358 176.542 176.300 -0.194 0.000 1.133 194 D CA -0.027 53.709 54.000 -0.439 0.000 0.831 194 D CB -0.044 40.625 40.800 -0.218 0.000 0.962 194 D HN 0.764 nan 8.370 nan 0.000 0.502 195 K N 0.617 120.903 120.400 -0.190 0.000 3.084 195 K HA 0.225 4.542 4.320 -0.006 0.000 0.172 195 K C -1.224 175.348 176.600 -0.047 0.000 1.078 195 K CA -0.907 55.321 56.287 -0.098 0.000 0.875 195 K CB -0.398 32.036 32.500 -0.109 0.000 1.064 195 K HN 0.230 nan 8.250 nan 0.000 0.597 196 Y N 1.415 121.617 120.300 -0.163 0.000 2.335 196 Y HA 0.218 4.766 4.550 -0.003 0.000 0.331 196 Y C 1.645 177.412 175.900 -0.222 0.000 1.094 196 Y CA -0.714 57.276 58.100 -0.183 0.000 1.253 196 Y CB 1.892 40.267 38.460 -0.141 0.000 1.203 196 Y HN 0.524 nan 8.280 nan 0.000 0.508 197 K N 2.845 122.770 120.400 -0.791 0.000 2.089 197 K HA -0.271 4.046 4.320 -0.006 0.000 0.210 197 K C 0.629 176.662 176.600 -0.945 0.000 1.048 197 K CA 2.400 58.172 56.287 -0.857 0.000 0.926 197 K CB -0.205 31.712 32.500 -0.972 0.000 0.714 197 K HN 0.950 nan 8.250 nan 0.000 0.448 198 H N -1.228 117.247 119.070 -0.992 0.000 2.526 198 H HA 0.277 4.826 4.556 -0.012 0.000 0.274 198 H C 0.136 175.282 175.328 -0.304 0.000 0.999 198 H CA 0.210 55.872 56.048 -0.644 0.000 1.157 198 H CB 0.908 30.184 29.762 -0.811 0.000 1.407 198 H HN 0.461 nan 8.280 nan 0.000 0.568 199 G N -1.089 107.655 108.800 -0.092 0.000 2.528 199 G HA2 0.322 4.279 3.960 -0.006 0.000 0.681 199 G HA3 0.322 4.279 3.960 -0.006 0.000 0.681 199 G C 0.269 175.331 174.900 0.270 0.000 1.340 199 G CA -0.646 44.510 45.100 0.092 0.000 0.855 199 G HN 0.756 nan 8.290 nan 0.000 0.649 200 G N 1.163 110.066 108.800 0.173 0.000 2.547 200 G HA2 0.108 4.064 3.960 -0.006 0.000 0.271 200 G HA3 0.108 4.064 3.960 -0.006 0.000 0.271 200 G C -0.281 174.697 174.900 0.130 0.000 1.209 200 G CA 0.964 46.159 45.100 0.159 0.000 0.959 200 G HN 1.567 nan 8.290 nan 0.000 0.563 201 D N -0.029 120.421 120.400 0.083 0.000 2.198 201 D HA 0.613 5.249 4.640 -0.006 0.000 0.247 201 D C 0.182 176.421 176.300 -0.102 0.000 1.010 201 D CA 0.261 54.242 54.000 -0.032 0.000 0.880 201 D CB 1.712 42.478 40.800 -0.056 0.000 1.209 201 D HN 0.507 nan 8.370 nan 0.000 0.451 202 S N 1.156 116.717 115.700 -0.232 0.000 2.545 202 S HA 0.311 4.777 4.470 -0.006 0.000 0.275 202 S C -0.825 173.557 174.600 -0.363 0.000 1.299 202 S CA -0.485 57.446 58.200 -0.448 0.000 1.048 202 S CB 0.328 63.305 63.200 -0.371 0.000 0.938 202 S HN 0.241 nan 8.310 nan 0.000 0.496 203 D N 2.678 122.867 120.400 -0.351 0.000 2.671 203 D HA 0.423 5.059 4.640 -0.006 0.000 0.232 203 D C -0.990 175.299 176.300 -0.017 0.000 1.114 203 D CA -0.694 53.223 54.000 -0.137 0.000 0.858 203 D CB 1.694 42.535 40.800 0.068 0.000 1.544 203 D HN 0.369 nan 8.370 nan 0.000 0.471 204 K N 1.456 121.944 120.400 0.147 0.000 2.463 204 K HA 0.320 4.636 4.320 -0.006 0.000 0.255 204 K C -0.743 176.216 176.600 0.598 0.000 0.942 204 K CA -0.731 55.759 56.287 0.340 0.000 0.814 204 K CB 1.851 34.487 32.500 0.227 0.000 1.122 204 K HN 0.376 nan 8.250 nan 0.000 0.425 205 F N 2.619 122.876 119.950 0.512 0.000 2.399 205 F HA 0.240 4.763 4.527 -0.007 0.000 0.342 205 F C 0.612 176.624 175.800 0.353 0.000 1.106 205 F CA -0.492 57.706 58.000 0.330 0.000 1.196 205 F CB 0.764 39.784 39.000 0.034 0.000 1.163 205 F HN 0.382 nan 8.300 nan 0.000 0.547 206 N N 4.078 122.289 118.700 -0.815 0.000 2.663 206 N HA 0.476 5.212 4.740 -0.006 0.000 0.250 206 N C -0.172 174.826 175.510 -0.854 0.000 1.129 206 N CA 0.833 53.439 53.050 -0.740 0.000 0.995 206 N CB 0.024 37.866 38.487 -1.075 0.000 1.324 206 N HN 1.047 nan 8.380 nan 0.000 0.512 207 G N 2.777 111.400 108.800 -0.295 0.000 2.346 207 G HA2 -0.036 3.921 3.960 -0.006 0.000 0.294 207 G HA3 -0.036 3.921 3.960 -0.006 0.000 0.294 207 G C -3.321 171.769 174.900 0.317 0.000 1.294 207 G CA -0.896 44.214 45.100 0.017 0.000 0.962 207 G HN 0.302 nan 8.290 nan 0.000 0.508 208 P HA 0.329 nan 4.420 nan 0.000 0.279 208 P C 1.064 178.497 177.300 0.221 0.000 1.276 208 P CA -0.447 62.791 63.100 0.230 0.000 0.801 208 P CB 0.800 32.584 31.700 0.140 0.000 1.127 209 M N 0.496 120.170 119.600 0.125 0.000 2.149 209 M HA -0.114 4.363 4.480 -0.006 0.000 0.261 209 M C 2.016 178.315 176.300 -0.001 0.000 1.064 209 M CA 2.639 57.961 55.300 0.037 0.000 1.102 209 M CB -2.078 30.548 32.600 0.043 0.000 1.369 209 M HN 0.498 nan 8.290 nan 0.000 0.408 210 T N -1.617 112.963 114.554 0.044 0.000 2.759 210 T HA -0.195 4.151 4.350 -0.006 0.000 0.269 210 T C 1.740 176.461 174.700 0.034 0.000 1.042 210 T CA 1.081 63.201 62.100 0.034 0.000 1.140 210 T CB -0.324 68.572 68.868 0.047 0.000 0.864 210 T HN 0.298 nan 8.240 nan 0.000 0.455 211 Q N 0.500 120.356 119.800 0.094 0.000 2.172 211 Q HA 0.159 4.496 4.340 -0.006 0.000 0.200 211 Q C 2.382 178.371 176.000 -0.018 0.000 0.964 211 Q CA 0.681 56.580 55.803 0.160 0.000 0.855 211 Q CB -0.631 28.314 28.738 0.345 0.000 0.918 211 Q HN 0.504 nan 8.270 nan 0.000 0.444 212 L N 1.263 122.213 121.223 -0.455 0.000 2.017 212 L HA -0.158 4.178 4.340 -0.006 0.000 0.208 212 L C 2.206 178.841 176.870 -0.392 0.000 1.073 212 L CA 1.768 55.996 54.840 -1.019 0.000 0.745 212 L CB -0.369 41.024 42.059 -1.111 0.000 0.894 212 L HN 0.024 nan 8.230 nan 0.000 0.432 213 R N -0.479 119.906 120.500 -0.191 0.000 2.127 213 R HA -0.207 4.129 4.340 -0.006 0.000 0.238 213 R C 2.224 178.516 176.300 -0.013 0.000 1.134 213 R CA 1.392 57.449 56.100 -0.071 0.000 0.975 213 R CB -0.346 29.937 30.300 -0.029 0.000 0.865 213 R HN 0.252 nan 8.270 nan 0.000 0.447 214 K N 1.220 121.618 120.400 -0.004 0.000 2.155 214 K HA -0.097 4.219 4.320 -0.006 0.000 0.203 214 K C 1.828 178.467 176.600 0.065 0.000 1.052 214 K CA 0.793 57.109 56.287 0.049 0.000 0.948 214 K CB -0.312 32.228 32.500 0.066 0.000 0.728 214 K HN 0.042 nan 8.250 nan 0.000 0.448 215 L N 0.396 121.636 121.223 0.029 0.000 2.046 215 L HA -0.005 4.332 4.340 -0.006 0.000 0.208 215 L C 2.053 178.971 176.870 0.079 0.000 1.077 215 L CA 2.181 57.052 54.840 0.052 0.000 0.747 215 L CB -1.029 41.038 42.059 0.014 0.000 0.896 215 L HN 0.201 nan 8.230 nan 0.000 0.432 216 A N -0.814 122.052 122.820 0.076 0.000 1.877 216 A HA -0.208 4.108 4.320 -0.006 0.000 0.216 216 A C 2.477 180.300 177.584 0.399 0.000 1.186 216 A CA 2.205 54.374 52.037 0.221 0.000 0.620 216 A CB -1.161 17.909 19.000 0.116 0.000 0.822 216 A HN 0.657 nan 8.150 nan 0.000 0.443 217 S N -1.390 114.467 115.700 0.262 0.000 2.436 217 S HA 0.374 4.840 4.470 -0.006 0.000 0.228 217 S C 1.351 176.179 174.600 0.381 0.000 1.014 217 S CA 1.101 59.495 58.200 0.323 0.000 0.950 217 S CB -1.043 62.257 63.200 0.166 0.000 0.784 217 S HN 2.137 nan 8.310 nan 0.000 0.504 218 G N 0.000 108.921 108.800 0.201 0.000 5.446 218 G HA2 0.000 3.956 3.960 -0.006 0.000 0.244 218 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 218 G CA 0.000 45.155 45.100 0.092 0.000 0.502 218 G HN 0.000 nan 8.290 nan 0.000 0.925