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 1nhe_1_C DATA FIRST_RESID 1 DATA SEQUENCE TELTKcKVSH AIKDIDGYQG ISLLEWAcVL FHTSGYDTQA VVNDNGSTEY DATA SEQUENCE GLFQISDRFW cKSSEFPESE NIcGIScDKL LDDELDDDIA cAKKILAIKG DATA SEQUENCE IDYWKAYKPM cSEKLEQWRc EKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.730 174.700 0.050 0.000 1.109 1 T CA 0.000 62.123 62.100 0.039 0.000 1.349 1 T CB 0.000 68.888 68.868 0.033 0.000 0.612 2 E N 3.150 123.383 120.200 0.056 0.000 1.814 2 E HA 0.251 4.601 4.350 0.000 0.000 0.264 2 E C 0.408 177.064 176.600 0.093 0.000 1.179 2 E CA -0.181 56.269 56.400 0.083 0.000 0.972 2 E CB 0.236 29.983 29.700 0.079 0.000 1.077 2 E HN 0.392 nan 8.360 nan 0.000 0.417 3 L N 1.557 122.832 121.223 0.088 0.000 2.470 3 L HA 0.206 4.546 4.340 0.000 0.000 0.243 3 L C 1.157 178.037 176.870 0.017 0.000 1.227 3 L CA -0.250 54.606 54.840 0.027 0.000 0.824 3 L CB 0.067 42.103 42.059 -0.037 0.000 1.175 3 L HN 0.413 nan 8.230 nan 0.000 0.503 4 T N -3.605 110.899 114.554 -0.084 0.000 2.949 4 T HA 0.238 4.588 4.350 0.000 0.000 0.287 4 T C 0.658 175.122 174.700 -0.392 0.000 1.034 4 T CA -0.910 61.127 62.100 -0.106 0.000 1.018 4 T CB 2.006 70.864 68.868 -0.017 0.000 1.135 4 T HN 0.587 nan 8.240 nan 0.000 0.532 5 K N -0.382 119.835 120.400 -0.304 0.000 2.034 5 K HA -0.168 4.152 4.320 0.000 0.000 0.214 5 K C 2.148 178.582 176.600 -0.277 0.000 1.051 5 K CA 2.012 58.097 56.287 -0.335 0.000 0.931 5 K CB -0.677 31.842 32.500 0.032 0.000 0.715 5 K HN 0.710 nan 8.250 nan 0.000 0.446 6 c N 0.877 119.379 118.600 -0.163 0.000 2.436 6 c HA -0.084 4.486 4.570 0.000 0.000 0.277 6 c C 2.411 176.410 174.090 -0.151 0.000 1.241 6 c CA 1.116 57.341 56.329 -0.174 0.000 1.721 6 c CB -0.665 41.863 42.510 0.029 0.000 2.043 6 c HN 0.549 nan 8.230 nan 0.000 0.472 7 K N 0.405 120.778 120.400 -0.045 0.000 2.020 7 K HA -0.176 4.144 4.320 0.000 0.000 0.212 7 K C 1.863 178.413 176.600 -0.083 0.000 1.050 7 K CA 1.636 57.925 56.287 0.003 0.000 0.929 7 K CB -0.600 31.881 32.500 -0.031 0.000 0.714 7 K HN 0.341 nan 8.250 nan 0.000 0.443 8 V N 1.495 121.275 119.914 -0.223 0.000 2.219 8 V HA -0.320 3.800 4.120 0.000 0.000 0.248 8 V C 2.275 178.257 176.094 -0.188 0.000 1.053 8 V CA 2.220 64.372 62.300 -0.247 0.000 1.009 8 V CB -0.612 30.940 31.823 -0.453 0.000 0.636 8 V HN 0.318 nan 8.190 nan 0.000 0.445 9 S N -1.295 114.260 115.700 -0.241 0.000 2.374 9 S HA -0.253 4.217 4.470 0.000 0.000 0.227 9 S C 1.843 176.328 174.600 -0.193 0.000 1.037 9 S CA 1.653 59.722 58.200 -0.217 0.000 1.024 9 S CB -0.510 62.517 63.200 -0.288 0.000 0.861 9 S HN 0.666 nan 8.310 nan 0.000 0.456 10 H N 1.182 120.230 119.070 -0.037 0.000 2.357 10 H HA 0.126 4.682 4.556 -0.000 0.000 0.301 10 H C 2.520 177.830 175.328 -0.030 0.000 1.082 10 H CA 1.266 57.299 56.048 -0.026 0.000 1.342 10 H CB -0.835 28.911 29.762 -0.027 0.000 1.389 10 H HN 0.449 nan 8.280 nan 0.000 0.511 11 A N 1.619 124.475 122.820 0.060 0.000 1.898 11 A HA -0.083 4.237 4.320 0.000 0.000 0.216 11 A C 2.322 179.902 177.584 -0.006 0.000 1.181 11 A CA 1.444 53.494 52.037 0.020 0.000 0.620 11 A CB -0.813 18.187 19.000 0.001 0.000 0.819 11 A HN 0.501 nan 8.150 nan 0.000 0.442 12 I N -4.328 116.221 120.570 -0.035 0.000 3.749 12 I HA 0.084 4.254 4.170 0.000 0.000 0.314 12 I C 1.177 177.262 176.117 -0.053 0.000 1.267 12 I CA 0.112 61.375 61.300 -0.062 0.000 1.169 12 I CB -0.079 37.854 38.000 -0.112 0.000 1.009 12 I HN -0.096 nan 8.210 nan 0.000 0.444 13 K N 1.631 122.025 120.400 -0.010 0.000 2.163 13 K HA -0.286 4.034 4.320 0.000 0.000 0.210 13 K C 1.608 178.215 176.600 0.011 0.000 1.048 13 K CA 1.894 58.192 56.287 0.018 0.000 0.928 13 K CB -0.707 31.820 32.500 0.044 0.000 0.716 13 K HN 0.556 nan 8.250 nan 0.000 0.459 14 D N 0.644 121.037 120.400 -0.013 0.000 2.218 14 D HA -0.132 4.508 4.640 0.000 0.000 0.204 14 D C 1.667 177.954 176.300 -0.022 0.000 0.976 14 D CA 0.525 54.514 54.000 -0.017 0.000 0.853 14 D CB 0.028 40.803 40.800 -0.043 0.000 0.939 14 D HN 0.230 nan 8.370 nan 0.000 0.481 15 I N 0.447 120.976 120.570 -0.069 0.000 3.428 15 I HA -0.105 4.065 4.170 0.000 0.000 0.286 15 I C 0.147 176.326 176.117 0.104 0.000 1.287 15 I CA -0.099 61.152 61.300 -0.082 0.000 1.396 15 I CB 0.127 37.924 38.000 -0.339 0.000 1.062 15 I HN -0.214 nan 8.210 nan 0.000 0.471 16 D N 1.188 121.654 120.400 0.109 0.000 2.583 16 D HA 0.009 4.649 4.640 0.000 0.000 0.232 16 D C 1.308 177.713 176.300 0.176 0.000 1.128 16 D CA 1.430 55.527 54.000 0.162 0.000 0.859 16 D CB 0.664 41.529 40.800 0.109 0.000 1.169 16 D HN 0.488 nan 8.370 nan 0.000 0.481 17 G N 3.332 112.242 108.800 0.184 0.000 2.220 17 G HA2 -0.367 3.593 3.960 0.000 0.000 0.269 17 G HA3 -0.367 3.593 3.960 0.000 0.000 0.269 17 G C 0.485 175.468 174.900 0.137 0.000 0.977 17 G CA 0.664 45.843 45.100 0.132 0.000 0.634 17 G HN 0.654 nan 8.290 nan 0.000 0.539 18 Y N 1.012 121.371 120.300 0.099 0.000 2.721 18 Y HA 0.268 4.819 4.550 0.000 0.000 0.329 18 Y C 1.402 177.355 175.900 0.089 0.000 1.211 18 Y CA 1.511 59.660 58.100 0.082 0.000 1.512 18 Y CB 0.417 38.922 38.460 0.076 0.000 1.249 18 Y HN 0.517 nan 8.280 nan 0.000 0.549 19 Q N 4.109 123.754 119.800 -0.259 0.000 2.468 19 Q HA -0.280 4.060 4.340 0.000 0.000 0.256 19 Q C 0.901 176.899 176.000 -0.003 0.000 0.984 19 Q CA 1.806 57.558 55.803 -0.085 0.000 1.110 19 Q CB -1.410 27.404 28.738 0.127 0.000 1.527 19 Q HN 1.440 nan 8.270 nan 0.000 0.535 20 G N -1.658 107.145 108.800 0.005 0.000 2.299 20 G HA2 -0.308 3.652 3.960 0.000 0.000 0.237 20 G HA3 -0.308 3.652 3.960 0.000 0.000 0.237 20 G C 0.040 174.963 174.900 0.039 0.000 1.027 20 G CA -0.072 45.041 45.100 0.021 0.000 0.619 20 G HN 0.494 nan 8.290 nan 0.000 0.513 21 I N 3.285 123.873 120.570 0.031 0.000 2.662 21 I HA 0.322 4.492 4.170 0.000 0.000 0.285 21 I C 1.459 177.623 176.117 0.077 0.000 1.161 21 I CA 0.169 61.444 61.300 -0.041 0.000 1.415 21 I CB -0.103 37.743 38.000 -0.256 0.000 1.385 21 I HN 0.554 nan 8.210 nan 0.000 0.552 22 S N 6.462 122.196 115.700 0.056 0.000 2.681 22 S HA 0.452 4.922 4.470 0.000 0.000 0.270 22 S C 1.137 175.844 174.600 0.178 0.000 1.209 22 S CA -0.817 57.454 58.200 0.118 0.000 0.988 22 S CB 1.338 64.591 63.200 0.089 0.000 1.006 22 S HN 0.549 nan 8.310 nan 0.000 0.558 23 L N 0.207 121.540 121.223 0.183 0.000 2.201 23 L HA -0.022 4.318 4.340 0.000 0.000 0.212 23 L C 2.222 179.189 176.870 0.163 0.000 1.105 23 L CA 0.741 55.701 54.840 0.201 0.000 0.775 23 L CB -0.599 41.533 42.059 0.120 0.000 0.913 23 L HN 0.683 nan 8.230 nan 0.000 0.440 24 L N -0.568 120.736 121.223 0.134 0.000 2.056 24 L HA -0.201 4.139 4.340 0.000 0.000 0.207 24 L C 2.396 179.313 176.870 0.078 0.000 1.078 24 L CA 1.427 56.365 54.840 0.164 0.000 0.749 24 L CB -0.544 41.618 42.059 0.172 0.000 0.901 24 L HN 0.303 nan 8.230 nan 0.000 0.433 25 E N -0.658 119.550 120.200 0.014 0.000 2.106 25 E HA -0.231 4.119 4.350 0.000 0.000 0.192 25 E C 2.061 178.525 176.600 -0.226 0.000 0.984 25 E CA 1.386 57.722 56.400 -0.106 0.000 0.806 25 E CB -0.168 29.502 29.700 -0.051 0.000 0.750 25 E HN 0.461 nan 8.360 nan 0.000 0.458 26 W N 1.002 122.254 121.300 -0.079 0.000 2.358 26 W HA -0.153 4.507 4.660 -0.000 0.000 0.303 26 W C 2.611 179.026 176.519 -0.173 0.000 1.208 26 W CA 0.985 58.239 57.345 -0.152 0.000 1.274 26 W CB -0.132 29.255 29.460 -0.122 0.000 1.138 26 W HN 0.091 nan 8.180 nan 0.000 0.515 27 A N -0.572 122.314 122.820 0.111 0.000 1.865 27 A HA -0.304 4.016 4.320 0.000 0.000 0.217 27 A C 1.918 179.374 177.584 -0.213 0.000 1.191 27 A CA 1.824 53.935 52.037 0.124 0.000 0.623 27 A CB -1.665 17.479 19.000 0.240 0.000 0.826 27 A HN 0.455 nan 8.150 nan 0.000 0.444 28 c N -0.913 117.180 118.600 -0.845 0.000 2.388 28 c HA -0.127 4.443 4.570 0.000 0.000 0.277 28 c C 2.674 176.377 174.090 -0.646 0.000 1.210 28 c CA 1.562 56.845 56.329 -1.743 0.000 1.743 28 c CB -1.482 40.101 42.510 -1.544 0.000 2.047 28 c HN 0.427 nan 8.230 nan 0.000 0.458 29 V N 1.192 120.918 119.914 -0.313 0.000 2.255 29 V HA -0.236 3.884 4.120 0.000 0.000 0.247 29 V C 2.511 178.575 176.094 -0.049 0.000 1.051 29 V CA 2.499 64.735 62.300 -0.106 0.000 1.018 29 V CB -0.722 30.976 31.823 -0.209 0.000 0.641 29 V HN 0.634 nan 8.190 nan 0.000 0.445 30 L N -1.300 119.903 121.223 -0.032 0.000 2.083 30 L HA -0.187 4.153 4.340 0.000 0.000 0.209 30 L C 2.362 179.110 176.870 -0.204 0.000 1.083 30 L CA 1.704 56.516 54.840 -0.045 0.000 0.752 30 L CB -0.645 41.417 42.059 0.005 0.000 0.899 30 L HN 0.388 nan 8.230 nan 0.000 0.433 31 F N 0.936 120.607 119.950 -0.466 0.000 2.046 31 F HA -0.272 4.255 4.527 0.000 0.000 0.297 31 F C 2.482 177.946 175.800 -0.560 0.000 1.123 31 F CA 2.015 59.448 58.000 -0.944 0.000 1.199 31 F CB -0.468 37.983 39.000 -0.915 0.000 0.972 31 F HN 0.072 nan 8.300 nan 0.000 0.474 32 H N -1.304 117.568 119.070 -0.329 0.000 2.491 32 H HA -0.068 4.488 4.556 -0.000 0.000 0.290 32 H C 2.078 177.273 175.328 -0.223 0.000 1.050 32 H CA 1.596 57.492 56.048 -0.253 0.000 1.309 32 H CB -0.239 29.514 29.762 -0.016 0.000 1.392 32 H HN 0.269 nan 8.280 nan 0.000 0.554 33 T N -1.186 113.331 114.554 -0.061 0.000 2.851 33 T HA -0.084 4.266 4.350 0.000 0.000 0.262 33 T C 1.881 176.548 174.700 -0.056 0.000 1.043 33 T CA 1.462 63.574 62.100 0.020 0.000 1.140 33 T CB 0.008 68.986 68.868 0.183 0.000 0.872 33 T HN 0.460 nan 8.240 nan 0.000 0.446 34 S N -0.908 114.698 115.700 -0.156 0.000 2.817 34 S HA 0.446 4.916 4.470 0.000 0.000 0.262 34 S C 1.502 175.952 174.600 -0.250 0.000 1.051 34 S CA 0.548 58.665 58.200 -0.138 0.000 1.185 34 S CB 0.402 63.579 63.200 -0.038 0.000 1.152 34 S HN 0.650 nan 8.310 nan 0.000 0.653 35 G N 1.222 109.702 108.800 -0.533 0.000 2.179 35 G HA2 -0.320 3.640 3.960 0.000 0.000 0.257 35 G HA3 -0.320 3.640 3.960 0.000 0.000 0.257 35 G C 0.343 175.050 174.900 -0.323 0.000 1.010 35 G CA 0.239 44.919 45.100 -0.701 0.000 0.736 35 G HN 0.864 nan 8.290 nan 0.000 0.513 36 Y N -2.352 117.869 120.300 -0.131 0.000 4.729 36 Y HA -0.170 4.380 4.550 0.000 0.000 0.239 36 Y C 0.855 176.729 175.900 -0.043 0.000 1.043 36 Y CA 0.405 58.470 58.100 -0.058 0.000 2.045 36 Y CB -2.140 36.332 38.460 0.020 0.000 1.599 36 Y HN 0.549 nan 8.280 nan 0.000 0.655 37 D N 0.966 121.409 120.400 0.071 0.000 2.393 37 D HA 0.255 4.895 4.640 0.000 0.000 0.232 37 D C 1.313 177.644 176.300 0.052 0.000 1.192 37 D CA 0.757 54.786 54.000 0.049 0.000 0.882 37 D CB 0.768 41.572 40.800 0.007 0.000 1.038 37 D HN 0.332 nan 8.370 nan 0.000 0.499 38 T N 0.690 115.280 114.554 0.060 0.000 3.077 38 T HA -0.159 4.191 4.350 0.000 0.000 0.269 38 T C 1.070 175.816 174.700 0.077 0.000 1.146 38 T CA 1.055 63.196 62.100 0.068 0.000 1.091 38 T CB -0.025 68.879 68.868 0.060 0.000 0.892 38 T HN 0.442 nan 8.240 nan 0.000 0.533 39 Q N 0.148 119.985 119.800 0.062 0.000 2.194 39 Q HA 0.497 4.837 4.340 0.000 0.000 0.214 39 Q C 0.643 176.670 176.000 0.045 0.000 0.838 39 Q CA -0.322 55.519 55.803 0.063 0.000 0.972 39 Q CB 0.798 29.564 28.738 0.048 0.000 1.131 39 Q HN 0.667 nan 8.270 nan 0.000 0.498 40 A N 1.103 123.943 122.820 0.034 0.000 2.565 40 A HA 0.223 4.543 4.320 0.000 0.000 0.237 40 A C -0.064 177.501 177.584 -0.031 0.000 1.053 40 A CA 0.434 52.471 52.037 -0.001 0.000 0.755 40 A CB 0.350 19.347 19.000 -0.004 0.000 0.980 40 A HN 0.111 nan 8.150 nan 0.000 0.506 41 V N 3.932 123.792 119.914 -0.090 0.000 2.524 41 V HA 0.457 4.577 4.120 0.000 0.000 0.297 41 V C -0.700 175.287 176.094 -0.180 0.000 1.035 41 V CA -0.367 61.805 62.300 -0.212 0.000 0.867 41 V CB 1.751 33.456 31.823 -0.197 0.000 1.004 41 V HN 0.731 nan 8.190 nan 0.000 0.426 42 V N 4.477 124.266 119.914 -0.207 0.000 2.686 42 V HA 0.443 4.563 4.120 0.000 0.000 0.306 42 V C -0.199 175.810 176.094 -0.141 0.000 1.065 42 V CA -0.870 61.349 62.300 -0.136 0.000 0.894 42 V CB 2.210 33.982 31.823 -0.085 0.000 1.004 42 V HN 0.874 nan 8.190 nan 0.000 0.424 43 N N 2.810 121.445 118.700 -0.109 0.000 2.479 43 N HA 0.241 4.981 4.740 0.000 0.000 0.285 43 N C 0.144 175.622 175.510 -0.054 0.000 1.075 43 N CA -0.553 52.444 53.050 -0.088 0.000 0.967 43 N CB 1.824 40.264 38.487 -0.079 0.000 1.137 43 N HN 0.795 nan 8.380 nan 0.000 0.472 44 D N 1.141 121.521 120.400 -0.034 0.000 2.648 44 D HA 0.094 4.734 4.640 0.000 0.000 0.261 44 D C -0.448 175.846 176.300 -0.009 0.000 1.261 44 D CA 0.841 54.830 54.000 -0.018 0.000 1.011 44 D CB 0.561 41.359 40.800 -0.004 0.000 1.092 44 D HN 0.433 nan 8.370 nan 0.000 0.417 45 N N -0.917 117.786 118.700 0.005 0.000 2.839 45 N HA 0.296 5.036 4.740 0.000 0.000 0.230 45 N C -0.142 175.389 175.510 0.035 0.000 1.388 45 N CA 0.343 53.401 53.050 0.013 0.000 0.747 45 N CB 1.498 39.994 38.487 0.014 0.000 1.411 45 N HN 0.403 nan 8.380 nan 0.000 0.556 46 G N 0.750 109.570 108.800 0.032 0.000 2.141 46 G HA2 -0.266 3.694 3.960 0.000 0.000 0.242 46 G HA3 -0.266 3.694 3.960 0.000 0.000 0.242 46 G C -0.059 174.917 174.900 0.125 0.000 0.982 46 G CA 0.560 45.708 45.100 0.080 0.000 0.662 46 G HN 0.906 nan 8.290 nan 0.000 0.527 47 S N -1.389 114.342 115.700 0.052 0.000 2.579 47 S HA 0.825 5.295 4.470 0.000 0.000 0.272 47 S C -0.710 173.876 174.600 -0.022 0.000 1.141 47 S CA 0.287 58.526 58.200 0.065 0.000 0.843 47 S CB 2.577 65.874 63.200 0.161 0.000 1.122 47 S HN 0.728 nan 8.310 nan 0.000 0.468 48 T N 1.901 116.442 114.554 -0.020 0.000 2.829 48 T HA 0.529 4.879 4.350 0.000 0.000 0.280 48 T C -1.001 173.668 174.700 -0.052 0.000 0.999 48 T CA -0.588 61.433 62.100 -0.131 0.000 0.983 48 T CB 1.360 70.065 68.868 -0.270 0.000 0.968 48 T HN 0.690 nan 8.240 nan 0.000 0.446 49 E N 1.637 121.748 120.200 -0.148 0.000 2.166 49 E HA 0.428 4.778 4.350 0.000 0.000 0.275 49 E C -1.228 175.308 176.600 -0.108 0.000 0.941 49 E CA -0.646 55.777 56.400 0.038 0.000 0.784 49 E CB 1.281 31.024 29.700 0.071 0.000 1.115 49 E HN 0.519 nan 8.360 nan 0.000 0.399 50 Y N 0.826 121.205 120.300 0.131 0.000 2.446 50 Y HA 0.530 5.080 4.550 0.000 0.000 0.338 50 Y C 0.940 176.927 175.900 0.144 0.000 1.055 50 Y CA -0.131 58.038 58.100 0.114 0.000 1.101 50 Y CB 1.956 40.472 38.460 0.094 0.000 1.221 50 Y HN 0.787 nan 8.280 nan 0.000 0.460 51 G N 1.096 110.052 108.800 0.259 0.000 2.697 51 G HA2 -0.302 3.658 3.960 0.000 0.000 0.240 51 G HA3 -0.302 3.658 3.960 0.000 0.000 0.240 51 G C 0.454 175.461 174.900 0.177 0.000 1.346 51 G CA 0.024 45.249 45.100 0.209 0.000 0.887 51 G HN 0.936 nan 8.290 nan 0.000 0.569 52 L N -1.057 120.255 121.223 0.148 0.000 2.081 52 L HA 0.146 4.486 4.340 0.000 0.000 0.212 52 L C 2.389 179.258 176.870 -0.001 0.000 1.080 52 L CA 2.881 57.744 54.840 0.038 0.000 0.754 52 L CB -0.463 41.573 42.059 -0.039 0.000 0.893 52 L HN 0.527 nan 8.230 nan 0.000 0.433 53 F N -0.722 119.333 119.950 0.174 0.000 2.776 53 F HA 0.155 4.682 4.527 -0.000 0.000 0.300 53 F C 0.885 176.990 175.800 0.509 0.000 1.116 53 F CA -0.130 58.071 58.000 0.334 0.000 1.375 53 F CB 0.005 39.158 39.000 0.256 0.000 1.109 53 F HN 0.053 nan 8.300 nan 0.000 0.585 54 Q N 0.920 120.997 119.800 0.461 0.000 2.453 54 Q HA -0.211 4.129 4.340 0.000 0.000 0.330 54 Q C -0.486 175.774 176.000 0.432 0.000 1.417 54 Q CA 0.603 56.620 55.803 0.357 0.000 0.902 54 Q CB -1.952 26.943 28.738 0.262 0.000 1.154 54 Q HN 0.432 nan 8.270 nan 0.000 0.395 55 I N 0.469 121.285 120.570 0.410 0.000 2.371 55 I HA 0.095 4.265 4.170 0.000 0.000 0.290 55 I C 1.053 177.415 176.117 0.410 0.000 1.028 55 I CA 0.123 61.608 61.300 0.307 0.000 1.345 55 I CB 1.350 39.459 38.000 0.182 0.000 1.407 55 I HN 0.132 nan 8.210 nan 0.000 0.501 56 S N 3.578 119.572 115.700 0.490 0.000 2.565 56 S HA 0.050 4.520 4.470 0.000 0.000 0.276 56 S C 0.896 175.753 174.600 0.428 0.000 1.326 56 S CA -0.762 57.725 58.200 0.479 0.000 1.045 56 S CB 0.588 64.081 63.200 0.489 0.000 0.918 56 S HN 0.703 nan 8.310 nan 0.000 0.505 57 D N 3.547 124.170 120.400 0.372 0.000 2.363 57 D HA -0.064 4.576 4.640 0.000 0.000 0.226 57 D C 1.571 178.009 176.300 0.231 0.000 1.020 57 D CA 0.323 54.494 54.000 0.285 0.000 0.892 57 D CB -0.168 40.806 40.800 0.290 0.000 0.900 57 D HN 0.578 nan 8.370 nan 0.000 0.531 58 R N -0.707 119.848 120.500 0.091 0.000 2.081 58 R HA -0.073 4.267 4.340 0.000 0.000 0.235 58 R C 0.637 176.533 176.300 -0.673 0.000 1.131 58 R CA 1.463 57.348 56.100 -0.358 0.000 0.960 58 R CB -0.054 29.851 30.300 -0.658 0.000 0.856 58 R HN 0.235 nan 8.270 nan 0.000 0.436 59 F N -4.014 115.787 119.950 -0.248 0.000 2.883 59 F HA 0.237 4.765 4.527 0.001 0.000 0.351 59 F C 0.867 176.263 175.800 -0.672 0.000 0.970 59 F CA -0.860 56.782 58.000 -0.597 0.000 1.130 59 F CB -0.159 38.219 39.000 -1.036 0.000 1.015 59 F HN -0.034 nan 8.300 nan 0.000 0.585 60 W N 0.431 121.827 121.300 0.160 0.000 2.574 60 W HA 0.247 4.906 4.660 -0.001 0.000 0.282 60 W C 0.932 177.463 176.519 0.019 0.000 1.197 60 W CA 0.415 57.794 57.345 0.057 0.000 1.376 60 W CB -0.341 29.113 29.460 -0.011 0.000 1.091 60 W HN -0.015 nan 8.180 nan 0.000 0.569 61 c N -0.551 118.173 118.600 0.207 0.000 2.848 61 c HA 0.705 5.275 4.570 0.000 0.000 0.317 61 c C -0.335 173.772 174.090 0.029 0.000 1.260 61 c CA -1.717 54.659 56.329 0.079 0.000 1.656 61 c CB 1.293 43.814 42.510 0.018 0.000 2.174 61 c HN 0.134 nan 8.230 nan 0.000 0.479 62 K N 1.494 121.884 120.400 -0.017 0.000 2.211 62 K HA 0.595 4.915 4.320 0.000 0.000 0.275 62 K C 0.109 176.667 176.600 -0.071 0.000 1.024 62 K CA 0.250 56.529 56.287 -0.013 0.000 0.887 62 K CB 1.034 33.528 32.500 -0.009 0.000 1.084 62 K HN 1.068 nan 8.250 nan 0.000 0.463 63 S N 1.491 117.170 115.700 -0.034 0.000 2.677 63 S HA 0.153 4.623 4.470 0.000 0.000 0.304 63 S C 0.908 175.499 174.600 -0.016 0.000 1.108 63 S CA -0.614 57.538 58.200 -0.080 0.000 0.944 63 S CB 1.528 64.692 63.200 -0.059 0.000 1.127 63 S HN 0.575 nan 8.310 nan 0.000 0.511 64 S N 0.337 116.025 115.700 -0.020 0.000 2.419 64 S HA -0.118 4.352 4.470 0.000 0.000 0.233 64 S C 1.579 176.178 174.600 -0.000 0.000 1.016 64 S CA 1.555 59.752 58.200 -0.005 0.000 0.974 64 S CB -0.722 62.475 63.200 -0.005 0.000 0.786 64 S HN 0.782 nan 8.310 nan 0.000 0.492 65 E N -0.576 119.597 120.200 -0.046 0.000 2.250 65 E HA 0.019 4.369 4.350 0.000 0.000 0.192 65 E C 0.038 176.693 176.600 0.091 0.000 0.986 65 E CA 0.374 56.722 56.400 -0.087 0.000 0.849 65 E CB -0.219 29.302 29.700 -0.299 0.000 0.797 65 E HN 0.676 nan 8.360 nan 0.000 0.482 66 F N 1.431 121.380 119.950 -0.001 0.000 2.471 66 F HA 0.297 4.825 4.527 0.001 0.000 0.318 66 F C -1.923 173.864 175.800 -0.023 0.000 1.308 66 F CA -2.337 55.653 58.000 -0.018 0.000 1.162 66 F CB 1.604 40.586 39.000 -0.030 0.000 1.383 66 F HN -0.111 nan 8.300 nan 0.000 0.552 67 P HA -0.109 nan 4.420 nan 0.000 0.236 67 P C 1.262 178.586 177.300 0.040 0.000 1.177 67 P CA 0.854 63.999 63.100 0.076 0.000 0.773 67 P CB 0.234 31.965 31.700 0.052 0.000 0.878 68 E N -0.370 119.845 120.200 0.025 0.000 2.415 68 E HA 0.052 4.402 4.350 0.000 0.000 0.197 68 E C 0.099 176.672 176.600 -0.045 0.000 1.007 68 E CA 0.110 56.499 56.400 -0.018 0.000 0.890 68 E CB 0.198 29.877 29.700 -0.035 0.000 0.891 68 E HN 0.102 nan 8.360 nan 0.000 0.496 69 S N 1.887 117.549 115.700 -0.063 0.000 2.566 69 S HA -0.050 4.420 4.470 0.000 0.000 0.280 69 S C 0.864 175.442 174.600 -0.037 0.000 1.343 69 S CA -0.217 57.930 58.200 -0.088 0.000 1.036 69 S CB 0.825 63.956 63.200 -0.114 0.000 0.866 69 S HN 0.197 nan 8.310 nan 0.000 0.526 70 E N 1.993 122.176 120.200 -0.029 0.000 2.114 70 E HA -0.254 4.096 4.350 0.000 0.000 0.199 70 E C 0.770 177.347 176.600 -0.038 0.000 1.008 70 E CA 1.171 57.546 56.400 -0.043 0.000 0.810 70 E CB -0.348 29.304 29.700 -0.080 0.000 0.739 70 E HN 0.808 nan 8.360 nan 0.000 0.456 71 N N -0.238 118.444 118.700 -0.031 0.000 2.708 71 N HA -0.234 4.506 4.740 0.000 0.000 0.255 71 N C 0.105 175.618 175.510 0.005 0.000 1.046 71 N CA 0.105 53.157 53.050 0.003 0.000 0.715 71 N CB -0.959 37.532 38.487 0.007 0.000 0.895 71 N HN 0.179 nan 8.380 nan 0.000 0.545 72 I N -0.702 119.853 120.570 -0.025 0.000 2.657 72 I HA -0.253 3.917 4.170 0.000 0.000 0.261 72 I C 1.945 178.124 176.117 0.103 0.000 1.212 72 I CA 0.871 62.175 61.300 0.006 0.000 1.453 72 I CB -0.241 37.714 38.000 -0.075 0.000 1.092 72 I HN 0.506 nan 8.210 nan 0.000 0.452 73 c N 0.855 119.540 118.600 0.141 0.000 2.696 73 c HA 0.299 4.869 4.570 0.000 0.000 0.264 73 c C 1.778 175.894 174.090 0.043 0.000 1.288 73 c CA 0.284 56.676 56.329 0.105 0.000 1.717 73 c CB -1.253 41.327 42.510 0.116 0.000 1.893 73 c HN 0.741 nan 8.230 nan 0.000 0.577 74 G N 2.227 111.047 108.800 0.033 0.000 2.338 74 G HA2 -0.237 3.723 3.960 0.000 0.000 0.296 74 G HA3 -0.237 3.723 3.960 0.000 0.000 0.296 74 G C -0.230 174.672 174.900 0.002 0.000 1.040 74 G CA 0.857 45.964 45.100 0.011 0.000 1.004 74 G HN 0.848 nan 8.290 nan 0.000 0.509 75 I N -3.867 116.704 120.570 0.003 0.000 3.093 75 I HA 0.818 4.988 4.170 0.000 0.000 0.308 75 I C -0.102 175.997 176.117 -0.030 0.000 1.303 75 I CA -1.105 60.187 61.300 -0.014 0.000 0.975 75 I CB 1.766 39.756 38.000 -0.016 0.000 1.286 75 I HN 0.200 nan 8.210 nan 0.000 0.459 76 S N 1.249 116.921 115.700 -0.047 0.000 2.584 76 S HA 0.269 4.739 4.470 0.000 0.000 0.273 76 S C 0.840 175.358 174.600 -0.138 0.000 1.311 76 S CA -0.549 57.603 58.200 -0.080 0.000 1.034 76 S CB 1.076 64.237 63.200 -0.065 0.000 0.939 76 S HN 0.757 nan 8.310 nan 0.000 0.513 77 c N 2.946 121.386 118.600 -0.267 0.000 2.437 77 c HA 0.028 4.598 4.570 0.000 0.000 0.283 77 c C 1.998 175.874 174.090 -0.358 0.000 1.424 77 c CA 0.010 56.043 56.329 -0.492 0.000 1.782 77 c CB -1.331 40.452 42.510 -1.211 0.000 1.833 77 c HN 0.831 nan 8.230 nan 0.000 0.532 78 D N 0.957 121.233 120.400 -0.206 0.000 2.264 78 D HA -0.071 4.569 4.640 0.000 0.000 0.208 78 D C 1.978 178.262 176.300 -0.027 0.000 0.966 78 D CA 0.924 54.880 54.000 -0.074 0.000 0.864 78 D CB -0.256 40.519 40.800 -0.042 0.000 0.933 78 D HN 0.361 nan 8.370 nan 0.000 0.499 79 K N 0.279 120.655 120.400 -0.040 0.000 2.525 79 K HA 0.115 4.435 4.320 0.000 0.000 0.192 79 K C 1.206 177.813 176.600 0.012 0.000 1.029 79 K CA 0.048 56.328 56.287 -0.012 0.000 1.029 79 K CB 0.196 32.684 32.500 -0.020 0.000 0.814 79 K HN 0.277 nan 8.250 nan 0.000 0.503 80 L N 0.224 121.463 121.223 0.028 0.000 2.910 80 L HA 0.228 4.568 4.340 0.000 0.000 0.252 80 L C 0.809 177.757 176.870 0.131 0.000 1.195 80 L CA 0.077 54.969 54.840 0.088 0.000 1.003 80 L CB 0.238 42.368 42.059 0.119 0.000 1.328 80 L HN -0.060 nan 8.230 nan 0.000 0.540 81 L N -0.170 121.114 121.223 0.101 0.000 3.122 81 L HA 0.211 4.551 4.340 0.000 0.000 0.274 81 L C -0.228 176.685 176.870 0.072 0.000 1.222 81 L CA -0.296 54.609 54.840 0.108 0.000 1.028 81 L CB 0.210 42.347 42.059 0.129 0.000 1.386 81 L HN 0.225 nan 8.230 nan 0.000 0.578 82 D N -3.196 117.239 120.400 0.058 0.000 2.506 82 D HA 0.206 4.846 4.640 0.000 0.000 0.254 82 D C 0.078 176.404 176.300 0.043 0.000 1.089 82 D CA -0.635 53.391 54.000 0.042 0.000 1.050 82 D CB 0.789 41.606 40.800 0.029 0.000 1.221 82 D HN -0.225 nan 8.370 nan 0.000 0.589 83 D N -1.104 119.316 120.400 0.032 0.000 2.328 83 D HA 0.071 4.711 4.640 0.000 0.000 0.221 83 D C -0.434 175.880 176.300 0.024 0.000 1.072 83 D CA 0.193 54.211 54.000 0.030 0.000 0.850 83 D CB 0.018 40.833 40.800 0.024 0.000 0.922 83 D HN 0.308 nan 8.370 nan 0.000 0.516 84 E N 0.839 121.053 120.200 0.023 0.000 2.001 84 E HA 0.115 4.465 4.350 0.000 0.000 0.279 84 E C 0.885 177.496 176.600 0.019 0.000 1.045 84 E CA -0.238 56.171 56.400 0.014 0.000 0.833 84 E CB 0.737 30.441 29.700 0.007 0.000 1.077 84 E HN -0.114 nan 8.360 nan 0.000 0.397 85 L N 2.146 123.382 121.223 0.022 0.000 2.552 85 L HA -0.021 4.319 4.340 0.000 0.000 0.227 85 L C 0.859 177.725 176.870 -0.007 0.000 1.146 85 L CA 0.816 55.677 54.840 0.035 0.000 0.858 85 L CB -0.655 41.439 42.059 0.058 0.000 0.969 85 L HN 0.430 nan 8.230 nan 0.000 0.451 86 D N 0.948 121.333 120.400 -0.025 0.000 2.133 86 D HA -0.211 4.429 4.640 0.000 0.000 0.195 86 D C 1.679 177.930 176.300 -0.083 0.000 0.997 86 D CA 1.614 55.580 54.000 -0.056 0.000 0.840 86 D CB 0.073 40.849 40.800 -0.041 0.000 0.947 86 D HN 0.493 nan 8.370 nan 0.000 0.452 87 D N -0.113 120.250 120.400 -0.061 0.000 2.183 87 D HA -0.117 4.523 4.640 0.000 0.000 0.203 87 D C 1.191 177.423 176.300 -0.114 0.000 0.969 87 D CA 0.784 54.740 54.000 -0.074 0.000 0.842 87 D CB -0.655 40.119 40.800 -0.042 0.000 0.957 87 D HN 0.169 nan 8.370 nan 0.000 0.484 88 D N 0.667 121.007 120.400 -0.100 0.000 2.097 88 D HA -0.062 4.578 4.640 0.000 0.000 0.197 88 D C 2.128 178.130 176.300 -0.497 0.000 0.984 88 D CA 0.781 54.684 54.000 -0.162 0.000 0.826 88 D CB -0.239 40.603 40.800 0.069 0.000 0.973 88 D HN 0.258 nan 8.370 nan 0.000 0.460 89 I N 1.033 121.336 120.570 -0.444 0.000 2.226 89 I HA -0.269 3.901 4.170 0.000 0.000 0.245 89 I C 2.385 178.204 176.117 -0.497 0.000 1.100 89 I CA 1.103 62.045 61.300 -0.596 0.000 1.374 89 I CB -0.294 37.507 38.000 -0.333 0.000 1.057 89 I HN -0.012 nan 8.210 nan 0.000 0.413 90 A N -0.591 122.038 122.820 -0.319 0.000 1.972 90 A HA -0.261 4.059 4.320 0.000 0.000 0.219 90 A C 2.477 179.908 177.584 -0.255 0.000 1.169 90 A CA 1.805 53.690 52.037 -0.253 0.000 0.635 90 A CB -1.135 17.771 19.000 -0.157 0.000 0.810 90 A HN 0.626 nan 8.150 nan 0.000 0.446 91 c N -1.133 117.306 118.600 -0.268 0.000 2.486 91 c HA 0.288 4.858 4.570 0.000 0.000 0.279 91 c C 3.144 177.037 174.090 -0.329 0.000 1.302 91 c CA 0.871 57.067 56.329 -0.221 0.000 1.720 91 c CB -1.178 41.240 42.510 -0.154 0.000 2.030 91 c HN 0.675 nan 8.230 nan 0.000 0.490 92 A N 0.620 123.139 122.820 -0.502 0.000 1.940 92 A HA -0.185 4.135 4.320 0.000 0.000 0.219 92 A C 2.202 179.606 177.584 -0.301 0.000 1.176 92 A CA 1.819 53.595 52.037 -0.435 0.000 0.631 92 A CB -0.590 17.740 19.000 -1.116 0.000 0.814 92 A HN 0.755 nan 8.150 nan 0.000 0.446 93 K N -0.177 119.947 120.400 -0.460 0.000 2.063 93 K HA -0.156 4.164 4.320 0.000 0.000 0.208 93 K C 2.089 178.522 176.600 -0.280 0.000 1.048 93 K CA 1.646 57.587 56.287 -0.576 0.000 0.928 93 K CB -0.188 31.846 32.500 -0.777 0.000 0.713 93 K HN 0.430 nan 8.250 nan 0.000 0.442 94 K N 0.773 121.058 120.400 -0.192 0.000 2.026 94 K HA -0.101 4.219 4.320 0.000 0.000 0.208 94 K C 2.161 178.725 176.600 -0.060 0.000 1.048 94 K CA 1.246 57.502 56.287 -0.051 0.000 0.929 94 K CB -0.197 32.312 32.500 0.015 0.000 0.713 94 K HN 0.129 nan 8.250 nan 0.000 0.439 95 I N 1.333 121.725 120.570 -0.296 0.000 2.208 95 I HA -0.315 3.855 4.170 0.000 0.000 0.245 95 I C 2.297 178.333 176.117 -0.136 0.000 1.097 95 I CA 1.246 62.184 61.300 -0.602 0.000 1.363 95 I CB -0.278 37.053 38.000 -1.115 0.000 1.051 95 I HN 0.157 nan 8.210 nan 0.000 0.413 96 L N 0.361 121.631 121.223 0.079 0.000 2.083 96 L HA -0.202 4.138 4.340 0.000 0.000 0.209 96 L C 2.746 179.756 176.870 0.234 0.000 1.083 96 L CA 1.364 56.355 54.840 0.253 0.000 0.752 96 L CB -0.560 41.723 42.059 0.372 0.000 0.899 96 L HN 0.256 nan 8.230 nan 0.000 0.433 97 A N -0.500 122.459 122.820 0.231 0.000 2.016 97 A HA -0.042 4.278 4.320 0.000 0.000 0.217 97 A C 2.094 179.762 177.584 0.139 0.000 1.162 97 A CA 1.065 53.228 52.037 0.210 0.000 0.662 97 A CB -0.261 18.877 19.000 0.230 0.000 0.812 97 A HN 0.367 nan 8.150 nan 0.000 0.450 98 I N -1.796 118.856 120.570 0.138 0.000 2.685 98 I HA 0.018 4.188 4.170 0.000 0.000 0.251 98 I C 2.343 178.548 176.117 0.146 0.000 1.102 98 I CA 1.197 62.587 61.300 0.149 0.000 1.442 98 I CB 0.011 38.150 38.000 0.232 0.000 1.194 98 I HN 0.216 nan 8.210 nan 0.000 0.448 99 K N 0.557 121.048 120.400 0.151 0.000 2.308 99 K HA 0.248 4.568 4.320 0.000 0.000 0.197 99 K C 0.634 177.304 176.600 0.117 0.000 1.049 99 K CA 0.774 57.147 56.287 0.143 0.000 0.991 99 K CB 0.578 33.190 32.500 0.186 0.000 0.836 99 K HN 0.365 nan 8.250 nan 0.000 0.500 100 G N 0.861 109.734 108.800 0.123 0.000 2.712 100 G HA2 -0.243 3.717 3.960 0.000 0.000 0.683 100 G HA3 -0.243 3.717 3.960 0.000 0.000 0.683 100 G C 0.167 175.190 174.900 0.205 0.000 1.320 100 G CA -0.252 44.935 45.100 0.145 0.000 0.847 100 G HN 0.162 nan 8.290 nan 0.000 0.553 101 I N 0.087 120.747 120.570 0.151 0.000 2.657 101 I HA -0.035 4.135 4.170 0.000 0.000 0.261 101 I C 1.810 178.028 176.117 0.168 0.000 1.212 101 I CA 2.114 63.492 61.300 0.130 0.000 1.453 101 I CB -0.051 37.705 38.000 -0.406 0.000 1.092 101 I HN 0.492 nan 8.210 nan 0.000 0.452 102 D N -0.806 119.665 120.400 0.119 0.000 2.371 102 D HA -0.175 4.465 4.640 0.000 0.000 0.234 102 D C 1.545 177.893 176.300 0.081 0.000 1.049 102 D CA 0.424 54.496 54.000 0.121 0.000 0.907 102 D CB -0.083 40.779 40.800 0.103 0.000 0.891 102 D HN 0.529 nan 8.370 nan 0.000 0.531 103 Y N 0.180 120.434 120.300 -0.077 0.000 2.293 103 Y HA -0.107 4.443 4.550 -0.000 0.000 0.291 103 Y C 0.579 176.231 175.900 -0.413 0.000 1.137 103 Y CA 0.682 58.573 58.100 -0.348 0.000 1.202 103 Y CB 0.082 38.055 38.460 -0.812 0.000 0.990 103 Y HN -0.071 nan 8.280 nan 0.000 0.537 104 W N 3.424 124.721 121.300 -0.005 0.000 2.433 104 W HA 0.187 4.846 4.660 -0.000 0.000 0.331 104 W C 0.737 177.232 176.519 -0.039 0.000 1.110 104 W CA -0.670 56.646 57.345 -0.048 0.000 1.450 104 W CB 0.659 30.165 29.460 0.076 0.000 1.348 104 W HN 0.197 nan 8.180 nan 0.000 0.415 105 K N 2.113 122.507 120.400 -0.009 0.000 2.281 105 K HA -0.134 4.186 4.320 0.000 0.000 0.203 105 K C 1.992 178.630 176.600 0.063 0.000 1.046 105 K CA 1.243 57.539 56.287 0.014 0.000 0.938 105 K CB 0.155 32.624 32.500 -0.051 0.000 0.737 105 K HN 0.364 nan 8.250 nan 0.000 0.458 106 A N 0.458 123.339 122.820 0.103 0.000 2.067 106 A HA -0.134 4.186 4.320 0.000 0.000 0.217 106 A C 1.840 179.464 177.584 0.066 0.000 1.156 106 A CA 0.593 52.664 52.037 0.055 0.000 0.683 106 A CB -0.457 18.595 19.000 0.086 0.000 0.808 106 A HN 0.366 nan 8.150 nan 0.000 0.455 107 Y N 0.919 121.219 120.300 -0.000 0.000 2.049 107 Y HA -0.268 4.282 4.550 -0.000 0.000 0.277 107 Y C 2.288 178.162 175.900 -0.043 0.000 1.143 107 Y CA 2.441 60.514 58.100 -0.045 0.000 1.115 107 Y CB -0.375 38.063 38.460 -0.037 0.000 0.975 107 Y HN 0.242 nan 8.280 nan 0.000 0.487 108 K N -0.024 120.375 120.400 -0.003 0.000 2.001 108 K HA -0.194 4.126 4.320 0.000 0.000 0.214 108 K C -0.298 176.205 176.600 -0.162 0.000 1.050 108 K CA 2.273 58.481 56.287 -0.132 0.000 0.934 108 K CB -1.404 31.099 32.500 0.006 0.000 0.718 108 K HN 0.376 nan 8.250 nan 0.000 0.443 109 P HA -0.153 nan 4.420 nan 0.000 0.215 109 P C 1.066 178.290 177.300 -0.127 0.000 1.157 109 P CA 1.598 64.639 63.100 -0.100 0.000 0.863 109 P CB 0.061 31.713 31.700 -0.080 0.000 0.787 110 M N -1.506 117.998 119.600 -0.161 0.000 2.510 110 M HA 0.084 4.564 4.480 0.000 0.000 0.256 110 M C 1.205 177.465 176.300 -0.067 0.000 1.132 110 M CA 0.505 55.709 55.300 -0.159 0.000 1.105 110 M CB -1.179 31.180 32.600 -0.403 0.000 1.375 110 M HN -0.008 nan 8.290 nan 0.000 0.477 111 c N -0.205 118.282 118.600 -0.188 0.000 2.969 111 c HA 0.329 4.899 4.570 0.000 0.000 0.260 111 c C 1.939 175.835 174.090 -0.324 0.000 1.618 111 c CA -0.352 55.848 56.329 -0.215 0.000 1.774 111 c CB -1.034 41.324 42.510 -0.252 0.000 3.063 111 c HN 0.394 nan 8.230 nan 0.000 0.506 112 S N 1.467 117.008 115.700 -0.266 0.000 2.501 112 S HA 0.042 4.512 4.470 0.000 0.000 0.220 112 S C 0.619 175.164 174.600 -0.091 0.000 0.997 112 S CA 0.404 58.468 58.200 -0.228 0.000 0.919 112 S CB 0.080 63.161 63.200 -0.198 0.000 0.778 112 S HN 0.910 nan 8.310 nan 0.000 0.523 113 E N -0.118 120.062 120.200 -0.033 0.000 2.449 113 E HA 0.550 4.900 4.350 0.000 0.000 0.278 113 E C -1.328 175.312 176.600 0.066 0.000 0.992 113 E CA -1.336 55.070 56.400 0.011 0.000 0.807 113 E CB 0.635 30.335 29.700 -0.001 0.000 1.350 113 E HN -0.141 nan 8.360 nan 0.000 0.462 114 K N 0.981 121.412 120.400 0.052 0.000 4.007 114 K HA -0.205 4.115 4.320 0.000 0.000 0.279 114 K C 0.314 176.991 176.600 0.129 0.000 0.919 114 K CA 0.335 56.651 56.287 0.050 0.000 0.800 114 K CB -1.481 31.030 32.500 0.019 0.000 1.572 114 K HN 0.548 nan 8.250 nan 0.000 0.443 115 L N -0.088 121.228 121.223 0.154 0.000 2.202 115 L HA -0.072 4.268 4.340 0.000 0.000 0.205 115 L C 2.310 179.304 176.870 0.207 0.000 1.083 115 L CA 0.605 55.620 54.840 0.292 0.000 0.790 115 L CB -0.177 41.994 42.059 0.186 0.000 0.942 115 L HN 0.319 nan 8.230 nan 0.000 0.452 116 E N 1.237 121.483 120.200 0.076 0.000 2.284 116 E HA -0.288 4.062 4.350 0.000 0.000 0.200 116 E C 2.105 178.677 176.600 -0.047 0.000 1.008 116 E CA 1.508 57.924 56.400 0.026 0.000 0.829 116 E CB -0.104 29.596 29.700 -0.001 0.000 0.744 116 E HN 0.618 nan 8.360 nan 0.000 0.491 117 Q N -1.402 118.292 119.800 -0.176 0.000 2.291 117 Q HA -0.157 4.183 4.340 0.000 0.000 0.205 117 Q C 1.372 177.115 176.000 -0.429 0.000 0.970 117 Q CA 1.347 56.921 55.803 -0.382 0.000 0.876 117 Q CB -0.661 27.705 28.738 -0.620 0.000 0.935 117 Q HN 0.431 nan 8.270 nan 0.000 0.455 118 W N 1.484 122.775 121.300 -0.014 0.000 3.180 118 W HA 0.220 4.880 4.660 -0.000 0.000 0.254 118 W C 0.788 177.305 176.519 -0.003 0.000 1.318 118 W CA -0.777 56.569 57.345 0.000 0.000 1.608 118 W CB 0.391 29.868 29.460 0.029 0.000 1.124 118 W HN -0.011 nan 8.180 nan 0.000 0.694 119 R N 0.712 121.293 120.500 0.135 0.000 2.491 119 R HA 0.105 4.445 4.340 0.000 0.000 0.283 119 R C 1.300 177.620 176.300 0.033 0.000 1.072 119 R CA 0.000 56.148 56.100 0.079 0.000 1.048 119 R CB 0.712 31.042 30.300 0.049 0.000 0.983 119 R HN 0.192 nan 8.270 nan 0.000 0.450 120 c N 3.692 122.294 118.600 0.004 0.000 2.602 120 c HA 0.265 4.835 4.570 0.000 0.000 0.282 120 c C 0.117 174.213 174.090 0.010 0.000 1.313 120 c CA 0.530 56.845 56.329 -0.023 0.000 1.699 120 c CB -0.364 42.068 42.510 -0.130 0.000 2.124 120 c HN 0.800 nan 8.230 nan 0.000 0.509 121 E N -0.205 120.008 120.200 0.021 0.000 2.408 121 E HA 0.309 4.659 4.350 0.000 0.000 0.266 121 E C -1.419 175.210 176.600 0.047 0.000 1.025 121 E CA -0.709 55.720 56.400 0.048 0.000 0.881 121 E CB 0.153 29.907 29.700 0.092 0.000 1.660 121 E HN 0.072 nan 8.360 nan 0.000 0.458 122 K N 2.274 122.705 120.400 0.051 0.000 2.395 122 K HA 0.223 4.543 4.320 0.000 0.000 0.283 122 K C -2.015 174.621 176.600 0.059 0.000 1.068 122 K CA -0.923 55.393 56.287 0.049 0.000 1.039 122 K CB -0.641 31.884 32.500 0.042 0.000 0.924 122 K HN 0.234 nan 8.250 nan 0.000 0.468 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.134 63.100 0.056 0.000 0.800 123 P CB 0.000 31.735 31.700 0.058 0.000 0.726