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 2bd1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFNGMIK CKIPSSEPLL DFNNYGCYcG LGGSGTPVDD LDRCcQTHDN DATA SEQUENCE CYMQAMKLDS CKVLVDNPYT NNYSYSCSNN EITCSSENNA CEAFICNCDR DATA SEQUENCE NAAICFSKVP YNKEHKNLDM MNC 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.129 177.584 -0.758 0.000 1.274 1 A CA 0.000 51.488 52.037 -0.915 0.000 0.836 1 A CB 0.000 18.027 19.000 -1.621 0.000 0.831 2 L N 0.104 121.002 121.223 -0.543 0.000 1.997 2 L HA -0.218 4.128 4.340 0.009 0.000 0.216 2 L C 2.457 179.364 176.870 0.062 0.000 1.074 2 L CA 3.191 58.029 54.840 -0.002 0.000 0.763 2 L CB -0.280 41.932 42.059 0.255 0.000 0.890 2 L HN 1.032 nan 8.230 nan 0.000 0.434 3 W N -0.846 120.545 121.300 0.153 0.000 2.421 3 W HA -0.159 4.503 4.660 0.003 0.000 0.270 3 W C 2.107 178.686 176.519 0.101 0.000 1.233 3 W CA 0.641 58.054 57.345 0.113 0.000 1.226 3 W CB -0.820 28.689 29.460 0.081 0.000 1.121 3 W HN 0.166 nan 8.180 nan 0.000 0.579 4 Q N -0.430 119.282 119.800 -0.147 0.000 2.212 4 Q HA -0.087 4.258 4.340 0.009 0.000 0.199 4 Q C 2.105 178.077 176.000 -0.046 0.000 0.950 4 Q CA 1.068 56.825 55.803 -0.076 0.000 0.863 4 Q CB -0.537 27.959 28.738 -0.403 0.000 0.944 4 Q HN 0.325 nan 8.270 nan 0.000 0.465 5 F N 2.511 122.376 119.950 -0.141 0.000 2.186 5 F HA -0.175 4.357 4.527 0.008 0.000 0.299 5 F C 1.897 177.675 175.800 -0.036 0.000 1.090 5 F CA 1.184 59.137 58.000 -0.079 0.000 1.307 5 F CB -0.432 38.572 39.000 0.006 0.000 1.019 5 F HN 0.094 nan 8.300 nan 0.000 0.489 6 N N 0.714 119.405 118.700 -0.015 0.000 2.120 6 N HA -0.150 4.595 4.740 0.009 0.000 0.188 6 N C 2.126 177.622 175.510 -0.024 0.000 1.024 6 N CA 1.628 54.642 53.050 -0.059 0.000 0.852 6 N CB -0.734 37.812 38.487 0.097 0.000 1.003 6 N HN 0.429 nan 8.380 nan 0.000 0.424 7 G N 1.051 109.891 108.800 0.068 0.000 2.422 7 G HA2 -0.181 3.785 3.960 0.009 0.000 0.218 7 G HA3 -0.181 3.785 3.960 0.009 0.000 0.218 7 G C 1.744 176.702 174.900 0.097 0.000 1.146 7 G CA 0.475 45.664 45.100 0.148 0.000 0.769 7 G HN 0.283 nan 8.290 nan 0.000 0.547 8 M N -0.042 119.529 119.600 -0.049 0.000 2.117 8 M HA 0.034 4.519 4.480 0.009 0.000 0.262 8 M C 2.569 178.821 176.300 -0.079 0.000 1.065 8 M CA 1.227 56.484 55.300 -0.071 0.000 1.114 8 M CB -0.333 32.187 32.600 -0.133 0.000 1.361 8 M HN 0.210 nan 8.290 nan 0.000 0.408 9 I N -0.355 120.101 120.570 -0.191 0.000 2.226 9 I HA -0.291 3.885 4.170 0.009 0.000 0.245 9 I C 2.472 178.573 176.117 -0.026 0.000 1.100 9 I CA 1.015 62.216 61.300 -0.165 0.000 1.374 9 I CB -0.529 37.314 38.000 -0.261 0.000 1.057 9 I HN 0.209 nan 8.210 nan 0.000 0.413 10 K N 0.306 120.707 120.400 0.001 0.000 2.097 10 K HA -0.191 4.134 4.320 0.009 0.000 0.206 10 K C 2.274 178.902 176.600 0.046 0.000 1.049 10 K CA 1.302 57.613 56.287 0.039 0.000 0.933 10 K CB -0.798 31.735 32.500 0.053 0.000 0.717 10 K HN 0.437 nan 8.250 nan 0.000 0.442 11 C N 1.486 120.821 119.300 0.058 0.000 2.413 11 C HA -0.068 4.397 4.460 0.009 0.000 0.276 11 C C 2.404 177.420 174.990 0.044 0.000 1.248 11 C CA 0.923 59.983 59.018 0.069 0.000 1.742 11 C CB -0.289 27.517 27.740 0.111 0.000 2.017 11 C HN 0.292 nan 8.230 nan 0.000 0.481 12 K N 0.313 120.729 120.400 0.027 0.000 2.211 12 K HA 0.276 4.602 4.320 0.009 0.000 0.201 12 K C 0.550 177.170 176.600 0.033 0.000 1.052 12 K CA 0.924 57.224 56.287 0.021 0.000 0.973 12 K CB -0.039 32.461 32.500 0.000 0.000 0.766 12 K HN 0.574 nan 8.250 nan 0.000 0.466 13 I N 1.677 122.273 120.570 0.043 0.000 2.698 13 I HA 0.147 4.322 4.170 0.009 0.000 0.276 13 I C -2.129 174.014 176.117 0.044 0.000 1.166 13 I CA -1.691 59.642 61.300 0.056 0.000 1.101 13 I CB 1.870 39.933 38.000 0.106 0.000 1.305 13 I HN -0.214 nan 8.210 nan 0.000 0.526 14 P HA -0.185 nan 4.420 nan 0.000 0.217 14 P C 1.463 178.769 177.300 0.010 0.000 1.148 14 P CA 1.309 64.423 63.100 0.023 0.000 0.828 14 P CB 0.170 31.881 31.700 0.019 0.000 0.783 15 S N -2.724 112.976 115.700 -0.001 0.000 2.650 15 S HA 0.111 4.586 4.470 0.009 0.000 0.219 15 S C 0.951 175.523 174.600 -0.048 0.000 0.960 15 S CA -0.290 57.896 58.200 -0.023 0.000 0.925 15 S CB -0.741 62.440 63.200 -0.031 0.000 0.775 15 S HN 0.005 nan 8.310 nan 0.000 0.525 16 S N 0.995 116.679 115.700 -0.026 0.000 2.687 16 S HA 0.437 4.912 4.470 0.009 0.000 0.283 16 S C -0.642 173.935 174.600 -0.038 0.000 1.170 16 S CA -0.522 57.645 58.200 -0.055 0.000 1.008 16 S CB 0.865 64.095 63.200 0.050 0.000 1.026 16 S HN 0.281 nan 8.310 nan 0.000 0.541 17 E N 2.708 122.856 120.200 -0.086 0.000 2.795 17 E HA 0.292 4.647 4.350 0.009 0.000 0.226 17 E C -2.047 174.536 176.600 -0.028 0.000 1.088 17 E CA -2.102 54.270 56.400 -0.046 0.000 0.812 17 E CB 1.324 30.985 29.700 -0.066 0.000 1.328 17 E HN 0.346 nan 8.360 nan 0.000 0.410 18 P HA -0.236 nan 4.420 nan 0.000 0.214 18 P C 1.375 178.768 177.300 0.156 0.000 1.164 18 P CA 1.362 64.577 63.100 0.192 0.000 0.942 18 P CB 0.198 31.953 31.700 0.091 0.000 0.791 19 L N -2.522 118.767 121.223 0.111 0.000 2.447 19 L HA -0.154 4.191 4.340 0.009 0.000 0.225 19 L C 2.253 179.174 176.870 0.084 0.000 1.148 19 L CA 0.738 55.650 54.840 0.119 0.000 0.808 19 L CB -0.584 41.545 42.059 0.116 0.000 0.928 19 L HN 0.085 nan 8.230 nan 0.000 0.448 20 L N -1.076 120.166 121.223 0.033 0.000 2.347 20 L HA 0.083 4.428 4.340 0.009 0.000 0.196 20 L C 1.933 178.776 176.870 -0.045 0.000 1.072 20 L CA 1.352 56.193 54.840 0.001 0.000 0.817 20 L CB -0.315 41.729 42.059 -0.024 0.000 1.029 20 L HN -0.006 nan 8.230 nan 0.000 0.478 21 D N -0.095 120.194 120.400 -0.186 0.000 2.117 21 D HA -0.138 4.507 4.640 0.009 0.000 0.197 21 D C 1.154 177.214 176.300 -0.400 0.000 0.987 21 D CA 1.622 55.374 54.000 -0.413 0.000 0.829 21 D CB -0.074 40.180 40.800 -0.910 0.000 0.961 21 D HN 0.333 nan 8.370 nan 0.000 0.460 22 F N 0.253 120.197 119.950 -0.010 0.000 2.819 22 F HA 0.254 4.784 4.527 0.007 0.000 0.294 22 F C 0.430 176.243 175.800 0.021 0.000 1.166 22 F CA -0.700 57.240 58.000 -0.101 0.000 1.374 22 F CB -0.335 38.482 39.000 -0.305 0.000 0.956 22 F HN -0.262 nan 8.300 nan 0.000 0.509 23 N N 0.436 119.245 118.700 0.183 0.000 2.238 23 N HA 0.296 5.041 4.740 0.009 0.000 0.302 23 N C -0.490 175.120 175.510 0.168 0.000 1.072 23 N CA -0.603 52.555 53.050 0.179 0.000 0.792 23 N CB 0.764 39.339 38.487 0.146 0.000 1.425 23 N HN 0.216 nan 8.380 nan 0.000 0.478 24 N N 0.795 119.589 118.700 0.156 0.000 2.738 24 N HA -0.282 4.463 4.740 0.009 0.000 0.249 24 N C -1.802 173.796 175.510 0.147 0.000 1.047 24 N CA 0.415 53.536 53.050 0.118 0.000 0.707 24 N CB -1.074 37.461 38.487 0.080 0.000 0.937 24 N HN 0.456 nan 8.380 nan 0.000 0.545 25 Y N 0.580 120.902 120.300 0.037 0.000 2.361 25 Y HA 0.533 5.090 4.550 0.012 0.000 0.337 25 Y C 0.856 176.767 175.900 0.018 0.000 0.965 25 Y CA 0.788 58.892 58.100 0.007 0.000 1.091 25 Y CB 1.110 39.559 38.460 -0.020 0.000 1.182 25 Y HN 0.290 nan 8.280 nan 0.000 0.450 26 G N 2.852 111.584 108.800 -0.115 0.000 2.564 26 G HA2 -0.324 3.642 3.960 0.009 0.000 0.273 26 G HA3 -0.324 3.642 3.960 0.009 0.000 0.273 26 G C 0.632 175.537 174.900 0.009 0.000 1.242 26 G CA 0.122 45.195 45.100 -0.045 0.000 0.951 26 G HN 0.907 nan 8.290 nan 0.000 0.564 27 C N -1.261 118.069 119.300 0.050 0.000 2.912 27 C HA 0.476 4.941 4.460 0.009 0.000 0.274 27 C C 1.860 176.717 174.990 -0.221 0.000 1.248 27 C CA 1.169 60.135 59.018 -0.085 0.000 1.694 27 C CB -1.003 26.668 27.740 -0.116 0.000 2.024 27 C HN 0.501 nan 8.230 nan 0.000 0.605 28 Y N -1.302 119.053 120.300 0.091 0.000 2.512 28 Y HA 0.232 4.787 4.550 0.008 0.000 0.268 28 Y C 1.489 177.477 175.900 0.146 0.000 1.102 28 Y CA -0.333 57.832 58.100 0.108 0.000 1.261 28 Y CB -0.249 38.273 38.460 0.102 0.000 1.250 28 Y HN 0.055 nan 8.280 nan 0.000 0.506 29 c N 2.742 121.529 118.600 0.311 0.000 2.573 29 c HA 0.614 5.189 4.570 0.009 0.000 0.369 29 c C 1.090 175.319 174.090 0.233 0.000 1.205 29 c CA 0.402 56.894 56.329 0.272 0.000 1.535 29 c CB -1.836 40.824 42.510 0.249 0.000 2.159 29 c HN 0.690 nan 8.230 nan 0.000 0.558 30 G N 2.643 111.581 108.800 0.229 0.000 2.369 30 G HA2 0.273 4.238 3.960 0.009 0.000 0.307 30 G HA3 0.273 4.238 3.960 0.009 0.000 0.307 30 G C -1.440 173.568 174.900 0.180 0.000 1.327 30 G CA -1.133 44.081 45.100 0.190 0.000 0.963 30 G HN 0.293 nan 8.290 nan 0.000 0.590 31 L N 1.983 123.292 121.223 0.143 0.000 2.534 31 L HA 0.494 4.839 4.340 0.009 0.000 0.271 31 L C 1.523 178.450 176.870 0.096 0.000 1.178 31 L CA 2.355 57.269 54.840 0.123 0.000 0.907 31 L CB -0.000 42.098 42.059 0.066 0.000 1.164 31 L HN 2.372 nan 8.230 nan 0.000 0.482 32 G N 2.305 111.175 108.800 0.116 0.000 2.615 32 G HA2 0.413 4.378 3.960 0.009 0.000 0.218 32 G HA3 0.413 4.378 3.960 0.009 0.000 0.218 32 G C -0.107 174.814 174.900 0.036 0.000 1.339 32 G CA -0.279 44.864 45.100 0.072 0.000 0.884 32 G HN 1.652 nan 8.290 nan 0.000 0.559 33 G N -2.414 106.342 108.800 -0.073 0.000 2.351 33 G HA2 0.648 4.613 3.960 0.009 0.000 0.472 33 G HA3 0.648 4.613 3.960 0.009 0.000 0.472 33 G C -0.365 174.248 174.900 -0.477 0.000 1.570 33 G CA 0.948 45.847 45.100 -0.335 0.000 0.921 33 G HN 2.961 nan 8.290 nan 0.000 0.674 34 S N -0.052 115.195 115.700 -0.754 0.000 2.636 34 S HA 1.073 5.549 4.470 0.009 0.000 0.266 34 S C 0.602 175.013 174.600 -0.316 0.000 1.147 34 S CA 0.504 58.469 58.200 -0.392 0.000 0.815 34 S CB 1.277 64.404 63.200 -0.120 0.000 1.119 34 S HN 3.156 nan 8.310 nan 0.000 0.470 35 G N 0.343 109.147 108.800 0.007 0.000 2.545 35 G HA2 0.077 4.043 3.960 0.009 0.000 0.216 35 G HA3 0.077 4.043 3.960 0.009 0.000 0.216 35 G C -0.462 174.562 174.900 0.206 0.000 1.314 35 G CA -0.290 44.845 45.100 0.058 0.000 0.906 35 G HN 1.555 nan 8.290 nan 0.000 0.563 36 T N 3.683 118.320 114.554 0.138 0.000 2.744 36 T HA 0.589 4.944 4.350 0.009 0.000 0.291 36 T C -2.243 172.563 174.700 0.176 0.000 0.957 36 T CA -0.418 61.768 62.100 0.144 0.000 1.002 36 T CB 1.572 70.478 68.868 0.062 0.000 0.919 36 T HN 0.490 nan 8.240 nan 0.000 0.468 37 P HA 0.029 nan 4.420 nan 0.000 0.266 37 P C 1.154 178.486 177.300 0.054 0.000 1.195 37 P CA -0.315 62.887 63.100 0.170 0.000 0.768 37 P CB 0.495 32.225 31.700 0.050 0.000 0.838 38 V N -0.601 119.305 119.914 -0.014 0.000 2.951 38 V HA 0.061 4.186 4.120 0.009 0.000 0.255 38 V C 0.391 176.428 176.094 -0.096 0.000 1.088 38 V CA 1.444 63.639 62.300 -0.175 0.000 1.109 38 V CB -0.992 30.510 31.823 -0.535 0.000 0.724 38 V HN 0.603 nan 8.190 nan 0.000 0.471 39 D N -2.675 117.746 120.400 0.035 0.000 2.779 39 D HA 0.178 4.823 4.640 0.009 0.000 0.331 39 D C 0.188 176.559 176.300 0.118 0.000 1.331 39 D CA -0.151 53.925 54.000 0.126 0.000 0.866 39 D CB 0.105 41.066 40.800 0.268 0.000 1.409 39 D HN -0.117 nan 8.370 nan 0.000 0.486 40 D N -0.520 119.946 120.400 0.111 0.000 2.149 40 D HA -0.101 4.544 4.640 0.009 0.000 0.198 40 D C 1.887 178.245 176.300 0.095 0.000 0.990 40 D CA 0.901 54.952 54.000 0.085 0.000 0.839 40 D CB 0.036 40.882 40.800 0.075 0.000 0.948 40 D HN 0.239 nan 8.370 nan 0.000 0.460 41 L N 1.395 122.682 121.223 0.106 0.000 2.046 41 L HA -0.158 4.187 4.340 0.009 0.000 0.208 41 L C 1.671 178.588 176.870 0.079 0.000 1.077 41 L CA 1.818 56.684 54.840 0.043 0.000 0.747 41 L CB -0.650 41.320 42.059 -0.147 0.000 0.896 41 L HN -0.188 nan 8.230 nan 0.000 0.432 42 D N -0.691 119.807 120.400 0.164 0.000 2.178 42 D HA -0.169 4.477 4.640 0.009 0.000 0.201 42 D C 2.290 178.653 176.300 0.104 0.000 0.980 42 D CA 1.010 55.135 54.000 0.210 0.000 0.842 42 D CB 0.062 41.008 40.800 0.242 0.000 0.948 42 D HN 0.318 nan 8.370 nan 0.000 0.472 43 R N -0.643 119.888 120.500 0.051 0.000 2.115 43 R HA -0.035 4.310 4.340 0.009 0.000 0.230 43 R C 2.499 178.790 176.300 -0.015 0.000 1.111 43 R CA 0.887 56.966 56.100 -0.035 0.000 0.976 43 R CB -0.385 29.905 30.300 -0.016 0.000 0.870 43 R HN 0.296 nan 8.270 nan 0.000 0.445 44 C N -0.240 119.108 119.300 0.079 0.000 2.432 44 C HA -0.150 4.316 4.460 0.009 0.000 0.277 44 C C 2.866 177.938 174.990 0.137 0.000 1.249 44 C CA 0.337 59.427 59.018 0.119 0.000 1.725 44 C CB -0.808 27.124 27.740 0.321 0.000 2.028 44 C HN 0.609 nan 8.230 nan 0.000 0.477 45 c N -0.072 118.668 118.600 0.233 0.000 2.435 45 c HA -0.133 4.442 4.570 0.009 0.000 0.279 45 c C 2.769 176.928 174.090 0.116 0.000 1.321 45 c CA 1.104 57.582 56.329 0.248 0.000 1.752 45 c CB -1.605 41.091 42.510 0.311 0.000 1.959 45 c HN 0.704 nan 8.230 nan 0.000 0.500 46 Q N 0.815 120.547 119.800 -0.113 0.000 2.050 46 Q HA -0.196 4.149 4.340 0.009 0.000 0.202 46 Q C 2.023 177.908 176.000 -0.190 0.000 0.980 46 Q CA 2.216 57.747 55.803 -0.453 0.000 0.840 46 Q CB -0.213 27.949 28.738 -0.959 0.000 0.898 46 Q HN 0.615 nan 8.270 nan 0.000 0.424 47 T N 0.364 114.841 114.554 -0.128 0.000 2.746 47 T HA -0.199 4.156 4.350 0.009 0.000 0.267 47 T C 1.577 176.234 174.700 -0.072 0.000 1.039 47 T CA 1.398 63.444 62.100 -0.090 0.000 1.142 47 T CB -0.464 68.356 68.868 -0.079 0.000 0.866 47 T HN 0.467 nan 8.240 nan 0.000 0.444 48 H N 1.022 119.987 119.070 -0.175 0.000 2.357 48 H HA -0.102 4.460 4.556 0.009 0.000 0.301 48 H C 1.709 176.869 175.328 -0.279 0.000 1.082 48 H CA 1.552 57.427 56.048 -0.289 0.000 1.342 48 H CB -0.027 29.520 29.762 -0.360 0.000 1.389 48 H HN 0.231 nan 8.280 nan 0.000 0.511 49 D N 0.413 120.738 120.400 -0.126 0.000 2.104 49 D HA -0.144 4.501 4.640 0.009 0.000 0.194 49 D C 1.995 178.271 176.300 -0.041 0.000 0.994 49 D CA 0.823 54.781 54.000 -0.069 0.000 0.830 49 D CB -0.370 40.513 40.800 0.138 0.000 0.959 49 D HN 0.389 nan 8.370 nan 0.000 0.452 50 N N -0.065 118.618 118.700 -0.028 0.000 2.166 50 N HA -0.125 4.620 4.740 0.009 0.000 0.186 50 N C 1.908 177.424 175.510 0.011 0.000 1.019 50 N CA 0.416 53.466 53.050 0.000 0.000 0.856 50 N CB -0.661 37.818 38.487 -0.013 0.000 0.993 50 N HN 0.230 nan 8.380 nan 0.000 0.426 51 C N 0.403 119.680 119.300 -0.037 0.000 2.446 51 C HA -0.092 4.373 4.460 0.009 0.000 0.277 51 C C 2.443 177.528 174.990 0.158 0.000 1.275 51 C CA 0.262 59.297 59.018 0.029 0.000 1.727 51 C CB -1.326 26.349 27.740 -0.109 0.000 2.010 51 C HN 0.359 nan 8.230 nan 0.000 0.486 52 Y N 0.374 120.532 120.300 -0.237 0.000 2.293 52 Y HA -0.064 4.490 4.550 0.006 0.000 0.291 52 Y C 2.542 178.364 175.900 -0.129 0.000 1.137 52 Y CA 1.185 59.135 58.100 -0.250 0.000 1.202 52 Y CB -0.768 37.454 38.460 -0.397 0.000 0.990 52 Y HN 0.335 nan 8.280 nan 0.000 0.537 53 M N -0.739 118.911 119.600 0.083 0.000 2.132 53 M HA -0.263 4.222 4.480 0.009 0.000 0.263 53 M C 2.026 178.322 176.300 -0.007 0.000 1.065 53 M CA 1.612 56.935 55.300 0.038 0.000 1.122 53 M CB -0.451 32.177 32.600 0.047 0.000 1.365 53 M HN 0.295 nan 8.290 nan 0.000 0.411 54 Q N -0.179 119.630 119.800 0.015 0.000 2.124 54 Q HA -0.121 4.225 4.340 0.009 0.000 0.202 54 Q C 2.181 178.029 176.000 -0.253 0.000 0.977 54 Q CA 1.563 57.334 55.803 -0.053 0.000 0.850 54 Q CB -0.241 28.554 28.738 0.094 0.000 0.901 54 Q HN 0.559 nan 8.270 nan 0.000 0.429 55 A N 0.957 123.656 122.820 -0.203 0.000 1.933 55 A HA -0.171 4.154 4.320 0.009 0.000 0.218 55 A C 2.027 179.447 177.584 -0.273 0.000 1.175 55 A CA 1.347 53.169 52.037 -0.359 0.000 0.628 55 A CB -0.470 18.439 19.000 -0.151 0.000 0.814 55 A HN 0.299 nan 8.150 nan 0.000 0.444 56 M N -1.057 118.435 119.600 -0.179 0.000 2.374 56 M HA -0.051 4.434 4.480 0.009 0.000 0.264 56 M C 1.384 177.614 176.300 -0.117 0.000 1.067 56 M CA 1.000 56.223 55.300 -0.128 0.000 1.103 56 M CB -0.101 32.457 32.600 -0.070 0.000 1.402 56 M HN 0.116 nan 8.290 nan 0.000 0.444 57 K N 0.257 120.574 120.400 -0.138 0.000 2.361 57 K HA 0.239 4.564 4.320 0.009 0.000 0.194 57 K C 0.162 176.666 176.600 -0.160 0.000 1.032 57 K CA -0.019 56.196 56.287 -0.119 0.000 1.048 57 K CB -0.001 32.444 32.500 -0.093 0.000 0.842 57 K HN 0.203 nan 8.250 nan 0.000 0.526 58 L N 2.515 123.588 121.223 -0.249 0.000 2.540 58 L HA -0.089 4.256 4.340 0.009 0.000 0.276 58 L C 1.337 178.096 176.870 -0.185 0.000 1.212 58 L CA 0.669 55.334 54.840 -0.292 0.000 0.893 58 L CB 0.582 42.352 42.059 -0.481 0.000 1.138 58 L HN 0.105 nan 8.230 nan 0.000 0.491 59 D N 0.455 120.768 120.400 -0.144 0.000 2.178 59 D HA -0.176 4.469 4.640 0.009 0.000 0.201 59 D C 1.808 178.056 176.300 -0.087 0.000 0.980 59 D CA 1.555 55.498 54.000 -0.096 0.000 0.842 59 D CB 0.360 41.115 40.800 -0.074 0.000 0.948 59 D HN 0.700 nan 8.370 nan 0.000 0.472 60 S N -1.398 114.241 115.700 -0.101 0.000 2.555 60 S HA 0.008 4.483 4.470 0.009 0.000 0.230 60 S C 0.756 175.311 174.600 -0.074 0.000 0.978 60 S CA -0.266 57.889 58.200 -0.075 0.000 0.934 60 S CB -0.634 62.526 63.200 -0.066 0.000 0.766 60 S HN 0.226 nan 8.310 nan 0.000 0.533 61 C N 2.988 122.228 119.300 -0.101 0.000 2.273 61 C HA 0.511 4.977 4.460 0.009 0.000 0.328 61 C C 0.632 175.581 174.990 -0.068 0.000 1.275 61 C CA -1.234 57.730 59.018 -0.090 0.000 1.704 61 C CB 0.051 27.713 27.740 -0.129 0.000 2.326 61 C HN 0.457 nan 8.230 nan 0.000 0.517 62 K N 1.745 122.118 120.400 -0.046 0.000 2.355 62 K HA 0.304 4.629 4.320 0.009 0.000 0.270 62 K C 0.270 176.850 176.600 -0.032 0.000 1.003 62 K CA -0.279 55.989 56.287 -0.032 0.000 0.957 62 K CB 0.560 33.049 32.500 -0.018 0.000 0.939 62 K HN 0.479 nan 8.250 nan 0.000 0.482 63 V N 3.832 123.731 119.914 -0.025 0.000 3.484 63 V HA -0.157 3.969 4.120 0.009 0.000 0.304 63 V C 2.144 178.232 176.094 -0.008 0.000 1.116 63 V CA 0.379 62.668 62.300 -0.019 0.000 1.187 63 V CB 0.313 32.130 31.823 -0.010 0.000 1.062 63 V HN 0.832 nan 8.190 nan 0.000 0.489 64 L N 1.764 122.988 121.223 0.002 0.000 2.425 64 L HA -0.310 4.035 4.340 0.009 0.000 0.222 64 L C 2.270 179.151 176.870 0.018 0.000 1.106 64 L CA 2.166 57.015 54.840 0.015 0.000 0.844 64 L CB -0.349 41.725 42.059 0.024 0.000 0.907 64 L HN 0.715 nan 8.230 nan 0.000 0.452 65 V N -0.381 119.540 119.914 0.012 0.000 2.392 65 V HA -0.277 3.848 4.120 0.009 0.000 0.249 65 V C 1.226 177.325 176.094 0.009 0.000 1.059 65 V CA 2.531 64.842 62.300 0.018 0.000 1.051 65 V CB -0.381 31.451 31.823 0.015 0.000 0.658 65 V HN 0.509 nan 8.190 nan 0.000 0.455 66 D N 1.036 121.428 120.400 -0.014 0.000 2.427 66 D HA 0.112 4.757 4.640 0.009 0.000 0.224 66 D C 0.410 176.665 176.300 -0.074 0.000 1.157 66 D CA -0.031 53.948 54.000 -0.035 0.000 0.828 66 D CB -0.565 40.211 40.800 -0.041 0.000 0.974 66 D HN 0.808 nan 8.370 nan 0.000 0.498 67 N N 0.975 119.641 118.700 -0.057 0.000 2.416 67 N HA -0.015 4.730 4.740 0.009 0.000 0.246 67 N C -1.994 173.385 175.510 -0.219 0.000 1.260 67 N CA -0.737 52.253 53.050 -0.101 0.000 0.897 67 N CB 1.421 39.919 38.487 0.018 0.000 1.110 67 N HN -0.222 nan 8.380 nan 0.000 0.439 68 P HA -0.107 nan 4.420 nan 0.000 0.219 68 P C 0.649 177.534 177.300 -0.692 0.000 1.146 68 P CA 1.305 63.905 63.100 -0.833 0.000 0.808 68 P CB -0.091 30.543 31.700 -1.776 0.000 0.779 69 Y N -0.555 119.603 120.300 -0.237 0.000 2.263 69 Y HA -0.073 4.482 4.550 0.008 0.000 0.292 69 Y C 2.237 178.000 175.900 -0.228 0.000 1.130 69 Y CA 1.723 59.753 58.100 -0.117 0.000 1.179 69 Y CB -1.441 37.033 38.460 0.023 0.000 0.998 69 Y HN 0.076 nan 8.280 nan 0.000 0.532 70 T N -3.786 110.759 114.554 -0.016 0.000 3.040 70 T HA 0.140 4.495 4.350 0.009 0.000 0.266 70 T C 0.328 175.001 174.700 -0.045 0.000 1.005 70 T CA -0.356 61.749 62.100 0.009 0.000 0.906 70 T CB -0.330 68.686 68.868 0.246 0.000 1.082 70 T HN -0.040 nan 8.240 nan 0.000 0.531 71 N N 2.952 121.572 118.700 -0.132 0.000 2.402 71 N HA 0.200 4.945 4.740 0.009 0.000 0.252 71 N C -1.056 174.358 175.510 -0.160 0.000 1.118 71 N CA -0.186 52.814 53.050 -0.084 0.000 0.945 71 N CB -0.037 38.409 38.487 -0.069 0.000 1.147 71 N HN 0.407 nan 8.380 nan 0.000 0.495 72 N N 2.507 121.152 118.700 -0.091 0.000 2.520 72 N HA 0.177 4.923 4.740 0.009 0.000 0.273 72 N C -0.697 174.764 175.510 -0.082 0.000 1.155 72 N CA 0.043 52.992 53.050 -0.169 0.000 0.967 72 N CB 0.472 38.991 38.487 0.052 0.000 1.092 72 N HN 0.498 nan 8.380 nan 0.000 0.457 73 Y N -1.464 118.867 120.300 0.050 0.000 2.698 73 Y HA 0.724 5.275 4.550 0.002 0.000 0.332 73 Y C -0.246 175.736 175.900 0.137 0.000 1.119 73 Y CA -1.764 56.376 58.100 0.067 0.000 1.109 73 Y CB 0.542 39.021 38.460 0.032 0.000 1.308 73 Y HN 0.308 nan 8.280 nan 0.000 0.499 74 S N 0.872 116.842 115.700 0.449 0.000 2.451 74 S HA 0.729 5.204 4.470 0.009 0.000 0.301 74 S C -1.482 173.372 174.600 0.424 0.000 1.116 74 S CA -0.356 58.041 58.200 0.328 0.000 1.093 74 S CB -0.135 63.161 63.200 0.160 0.000 1.017 74 S HN 0.845 nan 8.310 nan 0.000 0.482 75 Y N 1.061 121.487 120.300 0.209 0.000 2.638 75 Y HA 0.763 5.322 4.550 0.015 0.000 0.335 75 Y C -0.974 174.989 175.900 0.104 0.000 1.155 75 Y CA -1.058 57.133 58.100 0.151 0.000 1.046 75 Y CB 0.770 39.363 38.460 0.223 0.000 1.303 75 Y HN 0.588 nan 8.280 nan 0.000 0.460 76 S N 0.731 116.420 115.700 -0.019 0.000 2.548 76 S HA 0.602 5.077 4.470 0.009 0.000 0.286 76 S C -1.513 173.115 174.600 0.047 0.000 1.098 76 S CA -0.718 57.405 58.200 -0.128 0.000 0.930 76 S CB 1.374 64.543 63.200 -0.052 0.000 1.070 76 S HN 1.360 nan 8.310 nan 0.000 0.480 77 C N 2.889 122.194 119.300 0.008 0.000 2.264 77 C HA 0.793 5.258 4.460 0.009 0.000 0.322 77 C C 0.146 175.158 174.990 0.037 0.000 1.210 77 C CA -0.169 58.899 59.018 0.083 0.000 1.539 77 C CB -0.573 27.234 27.740 0.112 0.000 2.167 77 C HN 0.913 nan 8.230 nan 0.000 0.463 78 S N 6.047 121.771 115.700 0.039 0.000 2.566 78 S HA 0.396 4.872 4.470 0.009 0.000 0.324 78 S C 0.034 174.648 174.600 0.023 0.000 1.081 78 S CA -0.222 57.991 58.200 0.022 0.000 1.105 78 S CB -0.099 63.110 63.200 0.016 0.000 0.981 78 S HN 0.936 nan 8.310 nan 0.000 0.464 79 N N 3.738 122.451 118.700 0.020 0.000 2.714 79 N HA -0.201 4.544 4.740 0.009 0.000 0.253 79 N C -0.339 175.184 175.510 0.022 0.000 1.024 79 N CA 1.292 54.353 53.050 0.018 0.000 0.726 79 N CB -1.652 36.843 38.487 0.013 0.000 0.908 79 N HN 0.962 nan 8.380 nan 0.000 0.542 80 N N -1.237 117.481 118.700 0.029 0.000 2.741 80 N HA -0.237 4.508 4.740 0.009 0.000 0.250 80 N C -0.485 175.043 175.510 0.030 0.000 1.115 80 N CA 1.462 54.531 53.050 0.031 0.000 0.724 80 N CB -0.633 37.869 38.487 0.024 0.000 1.090 80 N HN 0.746 nan 8.380 nan 0.000 0.558 81 E N 0.216 120.437 120.200 0.035 0.000 2.234 81 E HA 0.522 4.877 4.350 0.009 0.000 0.266 81 E C -0.728 175.904 176.600 0.053 0.000 0.877 81 E CA -0.733 55.686 56.400 0.031 0.000 0.758 81 E CB 1.253 30.965 29.700 0.021 0.000 1.170 81 E HN 0.166 nan 8.360 nan 0.000 0.415 82 I N 2.634 123.236 120.570 0.054 0.000 2.385 82 I HA 0.308 4.483 4.170 0.009 0.000 0.294 82 I C -0.216 175.944 176.117 0.072 0.000 0.988 82 I CA -0.290 61.068 61.300 0.096 0.000 1.265 82 I CB 1.955 40.000 38.000 0.074 0.000 1.388 82 I HN 0.393 nan 8.210 nan 0.000 0.480 83 T N 4.471 119.093 114.554 0.113 0.000 2.879 83 T HA 0.287 4.643 4.350 0.009 0.000 0.290 83 T C -0.768 173.990 174.700 0.097 0.000 0.993 83 T CA -0.335 61.807 62.100 0.069 0.000 0.975 83 T CB 1.011 69.907 68.868 0.046 0.000 0.981 83 T HN 0.501 nan 8.240 nan 0.000 0.439 84 C N 2.942 122.261 119.300 0.032 0.000 2.415 84 C HA 0.585 5.050 4.460 0.009 0.000 0.369 84 C C 1.353 176.356 174.990 0.023 0.000 1.279 84 C CA -0.544 58.480 59.018 0.010 0.000 1.886 84 C CB 0.034 27.716 27.740 -0.096 0.000 2.468 84 C HN 0.943 nan 8.230 nan 0.000 0.553 85 S N 2.107 117.842 115.700 0.058 0.000 2.562 85 S HA 0.071 4.546 4.470 0.009 0.000 0.281 85 S C 1.275 175.891 174.600 0.027 0.000 1.333 85 S CA -0.109 58.118 58.200 0.046 0.000 1.052 85 S CB 0.589 63.829 63.200 0.067 0.000 0.884 85 S HN 0.955 nan 8.310 nan 0.000 0.506 86 S N 2.555 118.266 115.700 0.018 0.000 2.660 86 S HA 0.040 4.515 4.470 0.009 0.000 0.223 86 S C 1.141 175.753 174.600 0.020 0.000 0.963 86 S CA 0.548 58.755 58.200 0.012 0.000 0.932 86 S CB -0.208 62.996 63.200 0.007 0.000 0.775 86 S HN 0.876 nan 8.310 nan 0.000 0.531 87 E N 1.363 121.580 120.200 0.030 0.000 2.442 87 E HA 0.090 4.445 4.350 0.009 0.000 0.195 87 E C -0.060 176.566 176.600 0.044 0.000 1.030 87 E CA -0.215 56.206 56.400 0.034 0.000 0.869 87 E CB 0.021 29.744 29.700 0.038 0.000 0.857 87 E HN 0.672 nan 8.360 nan 0.000 0.505 88 N N 1.561 120.290 118.700 0.049 0.000 2.508 88 N HA 0.002 4.747 4.740 0.009 0.000 0.264 88 N C -0.326 175.207 175.510 0.039 0.000 1.216 88 N CA -0.346 52.740 53.050 0.059 0.000 0.943 88 N CB 0.532 39.053 38.487 0.058 0.000 1.113 88 N HN 0.212 nan 8.380 nan 0.000 0.447 89 N N 0.500 119.225 118.700 0.042 0.000 2.364 89 N HA 0.242 4.987 4.740 0.009 0.000 0.264 89 N C 0.678 176.204 175.510 0.026 0.000 1.263 89 N CA -0.486 52.581 53.050 0.028 0.000 0.959 89 N CB 0.231 38.733 38.487 0.024 0.000 1.204 89 N HN 0.491 nan 8.380 nan 0.000 0.550 90 A N -0.373 122.459 122.820 0.019 0.000 1.917 90 A HA -0.226 4.099 4.320 0.009 0.000 0.219 90 A C 2.456 180.061 177.584 0.035 0.000 1.182 90 A CA 1.937 53.988 52.037 0.023 0.000 0.633 90 A CB -1.456 17.548 19.000 0.007 0.000 0.819 90 A HN 0.845 nan 8.150 nan 0.000 0.448 91 C N -0.179 119.127 119.300 0.010 0.000 2.436 91 C HA -0.111 4.354 4.460 0.009 0.000 0.277 91 C C 2.577 177.592 174.990 0.041 0.000 1.241 91 C CA 1.620 60.636 59.018 -0.002 0.000 1.721 91 C CB -1.425 26.297 27.740 -0.029 0.000 2.043 91 C HN 0.710 nan 8.230 nan 0.000 0.472 92 E N 0.818 121.047 120.200 0.049 0.000 2.085 92 E HA -0.160 4.196 4.350 0.009 0.000 0.194 92 E C 2.421 179.024 176.600 0.005 0.000 0.994 92 E CA 1.439 57.889 56.400 0.082 0.000 0.801 92 E CB -0.339 29.437 29.700 0.127 0.000 0.743 92 E HN 0.767 nan 8.360 nan 0.000 0.453 93 A N 0.914 123.737 122.820 0.004 0.000 1.933 93 A HA -0.187 4.139 4.320 0.009 0.000 0.218 93 A C 1.968 179.507 177.584 -0.076 0.000 1.175 93 A CA 1.061 53.065 52.037 -0.054 0.000 0.628 93 A CB -0.659 18.333 19.000 -0.014 0.000 0.814 93 A HN 0.308 nan 8.150 nan 0.000 0.444 94 F N 0.560 120.431 119.950 -0.131 0.000 2.113 94 F HA -0.111 4.422 4.527 0.010 0.000 0.297 94 F C 1.987 177.681 175.800 -0.178 0.000 1.103 94 F CA 1.695 59.614 58.000 -0.135 0.000 1.248 94 F CB -0.191 38.743 39.000 -0.110 0.000 0.999 94 F HN 0.171 nan 8.300 nan 0.000 0.475 95 I N -0.963 119.649 120.570 0.070 0.000 2.226 95 I HA -0.349 3.827 4.170 0.009 0.000 0.245 95 I C 2.773 178.714 176.117 -0.293 0.000 1.100 95 I CA 1.216 62.477 61.300 -0.067 0.000 1.374 95 I CB -0.841 37.135 38.000 -0.040 0.000 1.057 95 I HN 0.335 nan 8.210 nan 0.000 0.413 96 C N 1.479 120.415 119.300 -0.607 0.000 2.413 96 C HA -0.186 4.279 4.460 0.009 0.000 0.277 96 C C 2.553 177.226 174.990 -0.528 0.000 1.265 96 C CA 1.728 60.103 59.018 -1.072 0.000 1.752 96 C CB -1.474 25.605 27.740 -1.102 0.000 1.998 96 C HN 0.513 nan 8.230 nan 0.000 0.489 97 N N -0.600 117.860 118.700 -0.400 0.000 2.331 97 N HA -0.061 4.684 4.740 0.009 0.000 0.180 97 N C 1.648 176.967 175.510 -0.320 0.000 1.019 97 N CA 1.537 54.386 53.050 -0.336 0.000 0.881 97 N CB -0.307 37.970 38.487 -0.350 0.000 0.972 97 N HN 0.558 nan 8.380 nan 0.000 0.435 98 C N 0.620 119.723 119.300 -0.327 0.000 2.436 98 C HA -0.081 4.384 4.460 0.009 0.000 0.277 98 C C 2.132 177.027 174.990 -0.157 0.000 1.241 98 C CA 0.618 59.499 59.018 -0.228 0.000 1.721 98 C CB -0.741 26.941 27.740 -0.097 0.000 2.043 98 C HN 0.501 nan 8.230 nan 0.000 0.472 99 D N 0.019 120.312 120.400 -0.177 0.000 2.117 99 D HA -0.122 4.523 4.640 0.009 0.000 0.197 99 D C 2.266 178.508 176.300 -0.096 0.000 0.987 99 D CA 0.996 54.863 54.000 -0.222 0.000 0.829 99 D CB -0.550 40.216 40.800 -0.058 0.000 0.961 99 D HN 0.498 nan 8.370 nan 0.000 0.460 100 R N 0.721 121.129 120.500 -0.153 0.000 2.073 100 R HA -0.125 4.220 4.340 0.009 0.000 0.234 100 R C 1.788 177.998 176.300 -0.150 0.000 1.134 100 R CA 1.312 57.332 56.100 -0.133 0.000 0.952 100 R CB 0.017 30.229 30.300 -0.146 0.000 0.850 100 R HN 0.050 nan 8.270 nan 0.000 0.433 101 N N 0.549 119.144 118.700 -0.176 0.000 2.120 101 N HA -0.157 4.589 4.740 0.009 0.000 0.188 101 N C 1.585 176.954 175.510 -0.234 0.000 1.024 101 N CA 1.615 54.557 53.050 -0.179 0.000 0.852 101 N CB -0.402 37.979 38.487 -0.177 0.000 1.003 101 N HN 0.365 nan 8.380 nan 0.000 0.424 102 A N 0.937 123.572 122.820 -0.308 0.000 1.898 102 A HA 0.083 4.408 4.320 0.009 0.000 0.216 102 A C 2.381 179.462 177.584 -0.838 0.000 1.181 102 A CA 1.806 53.478 52.037 -0.608 0.000 0.620 102 A CB -0.852 17.697 19.000 -0.752 0.000 0.819 102 A HN 0.303 nan 8.150 nan 0.000 0.442 103 A N 0.125 122.675 122.820 -0.451 0.000 1.883 103 A HA -0.137 4.189 4.320 0.009 0.000 0.217 103 A C 2.133 179.573 177.584 -0.240 0.000 1.186 103 A CA 1.664 53.479 52.037 -0.369 0.000 0.624 103 A CB -0.661 18.236 19.000 -0.172 0.000 0.822 103 A HN 0.508 nan 8.150 nan 0.000 0.444 104 I N -1.160 119.302 120.570 -0.180 0.000 2.179 104 I HA -0.296 3.880 4.170 0.009 0.000 0.242 104 I C 2.695 178.762 176.117 -0.082 0.000 1.088 104 I CA 1.212 62.451 61.300 -0.102 0.000 1.357 104 I CB -0.523 37.424 38.000 -0.088 0.000 1.051 104 I HN 0.526 nan 8.210 nan 0.000 0.409 105 C N 0.891 120.109 119.300 -0.135 0.000 2.413 105 C HA -0.223 4.242 4.460 0.009 0.000 0.276 105 C C 2.843 177.881 174.990 0.080 0.000 1.236 105 C CA 0.765 59.748 59.018 -0.057 0.000 1.735 105 C CB -1.057 26.619 27.740 -0.107 0.000 2.031 105 C HN 0.427 nan 8.230 nan 0.000 0.474 106 F N 2.060 121.915 119.950 -0.159 0.000 2.126 106 F HA -0.103 4.428 4.527 0.007 0.000 0.299 106 F C 2.862 178.614 175.800 -0.080 0.000 1.096 106 F CA 1.779 59.652 58.000 -0.212 0.000 1.255 106 F CB -1.584 37.089 39.000 -0.546 0.000 0.997 106 F HN 0.400 nan 8.300 nan 0.000 0.479 107 S N -0.596 115.179 115.700 0.124 0.000 2.515 107 S HA -0.101 4.374 4.470 0.009 0.000 0.231 107 S C 1.391 176.035 174.600 0.074 0.000 0.987 107 S CA 0.665 58.917 58.200 0.087 0.000 0.936 107 S CB -0.447 62.778 63.200 0.042 0.000 0.766 107 S HN 0.433 nan 8.310 nan 0.000 0.528 108 K N 1.052 121.494 120.400 0.070 0.000 2.387 108 K HA 0.282 4.607 4.320 0.009 0.000 0.203 108 K C -0.098 176.542 176.600 0.067 0.000 1.030 108 K CA 0.026 56.346 56.287 0.055 0.000 1.099 108 K CB 1.264 33.783 32.500 0.032 0.000 0.863 108 K HN 0.473 nan 8.250 nan 0.000 0.529 109 V N -0.758 119.212 119.914 0.094 0.000 2.864 109 V HA 0.566 4.692 4.120 0.009 0.000 0.314 109 V C -2.668 173.495 176.094 0.115 0.000 1.073 109 V CA -2.511 59.846 62.300 0.095 0.000 0.956 109 V CB 1.559 33.442 31.823 0.100 0.000 1.023 109 V HN -0.059 nan 8.190 nan 0.000 0.435 110 P HA 0.247 nan 4.420 nan 0.000 0.274 110 P C -1.681 175.718 177.300 0.165 0.000 1.231 110 P CA -0.014 63.160 63.100 0.124 0.000 0.790 110 P CB 0.684 32.438 31.700 0.090 0.000 0.951 111 Y N 2.255 122.589 120.300 0.057 0.000 2.369 111 Y HA 0.271 4.827 4.550 0.010 0.000 0.337 111 Y C -0.177 175.781 175.900 0.097 0.000 0.961 111 Y CA -0.616 57.526 58.100 0.071 0.000 1.186 111 Y CB 0.649 39.102 38.460 -0.012 0.000 1.139 111 Y HN 0.233 nan 8.280 nan 0.000 0.494 112 N N 7.226 125.895 118.700 -0.052 0.000 2.546 112 N HA 0.084 4.829 4.740 0.009 0.000 0.238 112 N C 0.629 175.979 175.510 -0.267 0.000 0.984 112 N CA -0.368 52.588 53.050 -0.158 0.000 0.935 112 N CB 1.421 39.680 38.487 -0.380 0.000 1.122 112 N HN 0.787 nan 8.380 nan 0.000 0.510 113 K N 1.533 121.907 120.400 -0.043 0.000 2.360 113 K HA -0.144 4.181 4.320 0.009 0.000 0.201 113 K C 0.954 177.472 176.600 -0.136 0.000 1.046 113 K CA 1.147 57.439 56.287 0.009 0.000 0.940 113 K CB 0.170 32.753 32.500 0.139 0.000 0.748 113 K HN 0.394 nan 8.250 nan 0.000 0.465 114 E N 1.050 121.115 120.200 -0.225 0.000 2.478 114 E HA -0.175 4.181 4.350 0.009 0.000 0.198 114 E C 0.569 177.059 176.600 -0.185 0.000 1.046 114 E CA 0.937 57.219 56.400 -0.196 0.000 0.870 114 E CB -0.423 29.159 29.700 -0.197 0.000 0.818 114 E HN 0.694 nan 8.360 nan 0.000 0.527 115 H N 0.186 119.016 119.070 -0.399 0.000 2.529 115 H HA 0.185 4.746 4.556 0.008 0.000 0.277 115 H C 0.148 175.083 175.328 -0.655 0.000 1.004 115 H CA -0.480 55.227 56.048 -0.569 0.000 1.167 115 H CB 0.551 29.827 29.762 -0.810 0.000 1.445 115 H HN -0.150 nan 8.280 nan 0.000 0.554 116 K N 1.325 121.516 120.400 -0.349 0.000 2.185 116 K HA 0.035 4.360 4.320 0.009 0.000 0.271 116 K C 0.253 176.794 176.600 -0.099 0.000 1.013 116 K CA -0.247 55.923 56.287 -0.195 0.000 0.943 116 K CB 0.854 33.320 32.500 -0.057 0.000 0.998 116 K HN 0.416 nan 8.250 nan 0.000 0.468 117 N N 0.537 119.206 118.700 -0.051 0.000 2.714 117 N HA -0.219 4.526 4.740 0.009 0.000 0.253 117 N C -0.903 174.581 175.510 -0.044 0.000 1.024 117 N CA 0.205 53.237 53.050 -0.030 0.000 0.726 117 N CB -1.505 36.972 38.487 -0.016 0.000 0.908 117 N HN 0.364 nan 8.380 nan 0.000 0.542 118 L N -0.640 120.547 121.223 -0.061 0.000 2.350 118 L HA 0.329 4.674 4.340 0.009 0.000 0.275 118 L C 0.981 177.822 176.870 -0.047 0.000 1.099 118 L CA -0.570 54.233 54.840 -0.062 0.000 0.808 118 L CB 0.623 42.626 42.059 -0.092 0.000 1.149 118 L HN 0.244 nan 8.230 nan 0.000 0.442 119 D N 2.592 122.968 120.400 -0.040 0.000 2.339 119 D HA 0.038 4.683 4.640 0.009 0.000 0.245 119 D C 0.972 177.248 176.300 -0.040 0.000 1.115 119 D CA -0.550 53.430 54.000 -0.033 0.000 0.917 119 D CB 1.212 41.996 40.800 -0.026 0.000 1.192 119 D HN 0.486 nan 8.370 nan 0.000 0.428 120 M N 3.005 122.582 119.600 -0.038 0.000 2.337 120 M HA -0.199 4.287 4.480 0.009 0.000 0.261 120 M C 2.057 178.333 176.300 -0.040 0.000 1.067 120 M CA 1.190 56.463 55.300 -0.045 0.000 1.074 120 M CB -0.984 31.592 32.600 -0.040 0.000 1.395 120 M HN 0.625 nan 8.290 nan 0.000 0.431 121 M N -1.078 118.503 119.600 -0.032 0.000 2.446 121 M HA -0.101 4.384 4.480 0.009 0.000 0.263 121 M C 0.751 177.034 176.300 -0.029 0.000 1.066 121 M CA 1.531 56.816 55.300 -0.026 0.000 1.087 121 M CB -0.624 31.963 32.600 -0.021 0.000 1.406 121 M HN 0.105 nan 8.290 nan 0.000 0.459 122 N N 0.337 119.014 118.700 -0.038 0.000 2.336 122 N HA 0.141 4.886 4.740 0.009 0.000 0.189 122 N C -0.114 175.368 175.510 -0.047 0.000 1.113 122 N CA 0.107 53.131 53.050 -0.043 0.000 0.858 122 N CB 0.180 38.634 38.487 -0.055 0.000 0.970 122 N HN 0.406 nan 8.380 nan 0.000 0.471 123 C N 0.000 119.273 119.300 -0.045 0.000 2.653 123 C HA 0.000 4.465 4.460 0.009 0.000 0.325 123 C CA 0.000 58.992 59.018 -0.043 0.000 1.963 123 C CB 0.000 27.694 27.740 -0.077 0.000 2.134 123 C HN 0.000 nan 8.230 nan 0.000 0.568