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 1e36_1_B DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AIcSSYWGST VKNSMVcAGG DGRSGcQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGcVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.119 176.094 0.041 0.000 1.182 16 V CA 0.000 62.322 62.300 0.036 0.000 1.235 16 V CB 0.000 31.831 31.823 0.013 0.000 1.184 17 V N 3.025 122.967 119.914 0.046 0.000 2.567 17 V HA 0.731 4.851 4.120 -0.001 0.000 0.289 17 V C 1.299 177.422 176.094 0.048 0.000 1.049 17 V CA 0.833 63.160 62.300 0.045 0.000 0.969 17 V CB 1.273 33.121 31.823 0.043 0.000 0.995 17 V HN 1.667 nan 8.190 nan 0.000 0.471 18 G N 3.361 112.189 108.800 0.047 0.000 2.198 18 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.260 18 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.260 18 G C 0.451 175.392 174.900 0.067 0.000 1.025 18 G CA 0.135 45.267 45.100 0.054 0.000 0.769 18 G HN 1.330 nan 8.290 nan 0.000 0.507 19 G N -1.131 107.706 108.800 0.061 0.000 2.535 19 G HA2 0.877 4.837 3.960 -0.001 0.000 0.303 19 G HA3 0.877 4.837 3.960 -0.001 0.000 0.303 19 G C 0.212 175.156 174.900 0.073 0.000 1.237 19 G CA 0.494 45.638 45.100 0.073 0.000 0.986 19 G HN 1.329 nan 8.290 nan 0.000 0.494 20 T N -2.516 112.090 114.554 0.087 0.000 2.907 20 T HA 0.534 4.883 4.350 -0.001 0.000 0.292 20 T C -0.400 174.340 174.700 0.067 0.000 1.043 20 T CA -0.741 61.406 62.100 0.079 0.000 1.003 20 T CB 2.260 71.185 68.868 0.095 0.000 1.084 20 T HN 0.551 nan 8.240 nan 0.000 0.483 21 E N 0.966 121.204 120.200 0.063 0.000 2.366 21 E HA 0.429 4.779 4.350 -0.001 0.000 0.266 21 E C 0.246 176.912 176.600 0.109 0.000 1.015 21 E CA -0.652 55.793 56.400 0.074 0.000 0.906 21 E CB 0.431 30.189 29.700 0.097 0.000 0.979 21 E HN 0.853 nan 8.360 nan 0.000 0.443 22 A N 4.819 127.722 122.820 0.138 0.000 2.407 22 A HA 0.067 4.387 4.320 -0.001 0.000 0.248 22 A C 0.181 177.854 177.584 0.150 0.000 1.082 22 A CA -0.233 51.910 52.037 0.176 0.000 0.785 22 A CB 0.471 19.649 19.000 0.296 0.000 1.020 22 A HN 0.777 nan 8.150 nan 0.000 0.489 23 Q N 0.081 119.874 119.800 -0.012 0.000 2.395 23 Q HA 0.043 4.383 4.340 -0.001 0.000 0.271 23 Q C 1.189 177.127 176.000 -0.102 0.000 1.026 23 Q CA -0.134 55.616 55.803 -0.088 0.000 0.900 23 Q CB 0.690 29.333 28.738 -0.159 0.000 1.266 23 Q HN 0.801 nan 8.270 nan 0.000 0.430 24 R N 1.700 122.081 120.500 -0.197 0.000 2.170 24 R HA -0.194 4.145 4.340 -0.001 0.000 0.242 24 R C 0.707 177.035 176.300 0.048 0.000 1.145 24 R CA 1.950 57.950 56.100 -0.167 0.000 0.984 24 R CB 0.143 30.339 30.300 -0.174 0.000 0.869 24 R HN 0.634 nan 8.270 nan 0.000 0.455 25 N N -1.542 117.117 118.700 -0.068 0.000 2.234 25 N HA 0.056 4.796 4.740 -0.001 0.000 0.227 25 N C 0.410 175.751 175.510 -0.281 0.000 1.151 25 N CA -0.127 52.836 53.050 -0.145 0.000 0.865 25 N CB 0.709 39.048 38.487 -0.247 0.000 1.066 25 N HN -0.111 nan 8.380 nan 0.000 0.515 26 S N -0.422 115.027 115.700 -0.419 0.000 2.387 26 S HA 0.046 4.516 4.470 -0.001 0.000 0.226 26 S C -0.279 173.708 174.600 -1.021 0.000 1.026 26 S CA 0.611 58.269 58.200 -0.904 0.000 0.972 26 S CB -0.179 62.206 63.200 -1.358 0.000 0.814 26 S HN 0.613 nan 8.310 nan 0.000 0.477 27 W N 1.835 123.022 121.300 -0.189 0.000 1.950 27 W HA 0.377 5.037 4.660 -0.001 0.000 0.289 27 W C -2.242 174.264 176.519 -0.022 0.000 0.883 27 W CA -1.634 55.599 57.345 -0.188 0.000 2.031 27 W CB 0.479 29.786 29.460 -0.256 0.000 2.266 27 W HN 0.066 nan 8.180 nan 0.000 0.400 28 P HA -0.157 nan 4.420 nan 0.000 0.230 28 P C 1.420 178.821 177.300 0.168 0.000 1.158 28 P CA 1.467 64.644 63.100 0.129 0.000 0.769 28 P CB 0.258 31.981 31.700 0.038 0.000 0.807 29 S N -1.865 113.961 115.700 0.210 0.000 2.528 29 S HA -0.009 4.460 4.470 -0.001 0.000 0.219 29 S C 1.122 175.853 174.600 0.218 0.000 0.985 29 S CA -0.286 58.035 58.200 0.200 0.000 0.914 29 S CB -0.743 62.582 63.200 0.208 0.000 0.776 29 S HN 0.066 nan 8.310 nan 0.000 0.526 30 Q N 1.900 121.858 119.800 0.264 0.000 2.311 30 Q HA 0.457 4.796 4.340 -0.001 0.000 0.272 30 Q C -0.367 175.801 176.000 0.281 0.000 1.012 30 Q CA -0.185 55.766 55.803 0.246 0.000 0.891 30 Q CB 0.320 29.179 28.738 0.200 0.000 1.201 30 Q HN 0.613 nan 8.270 nan 0.000 0.391 31 I N -0.293 120.449 120.570 0.286 0.000 3.067 31 I HA 0.688 4.857 4.170 -0.001 0.000 0.312 31 I C -0.757 175.594 176.117 0.390 0.000 1.073 31 I CA -0.821 60.645 61.300 0.276 0.000 1.016 31 I CB 2.336 40.423 38.000 0.146 0.000 1.227 31 I HN 0.450 nan 8.210 nan 0.000 0.456 32 S N 3.078 118.905 115.700 0.212 0.000 2.456 32 S HA 0.688 5.157 4.470 -0.001 0.000 0.316 32 S C -0.965 173.650 174.600 0.025 0.000 1.089 32 S CA -0.548 57.728 58.200 0.126 0.000 1.101 32 S CB 0.563 63.619 63.200 -0.241 0.000 0.995 32 S HN 0.731 nan 8.310 nan 0.000 0.468 33 L N 5.972 127.184 121.223 -0.018 0.000 2.265 33 L HA 0.554 4.894 4.340 -0.001 0.000 0.289 33 L C -0.470 176.363 176.870 -0.061 0.000 1.033 33 L CA 0.354 55.174 54.840 -0.033 0.000 0.814 33 L CB 1.025 43.073 42.059 -0.019 0.000 1.203 33 L HN 0.750 nan 8.230 nan 0.000 0.423 34 Q N 3.745 123.565 119.800 0.033 0.000 2.399 34 Q HA 0.440 4.780 4.340 -0.001 0.000 0.276 34 Q C -1.241 174.965 176.000 0.344 0.000 1.098 34 Q CA -0.673 55.200 55.803 0.117 0.000 0.827 34 Q CB 2.352 31.155 28.738 0.108 0.000 1.386 34 Q HN 0.708 nan 8.270 nan 0.000 0.443 35 Y N -1.930 118.534 120.300 0.273 0.000 3.304 35 Y HA 0.402 4.951 4.550 -0.001 0.000 0.302 35 Y C 1.554 177.494 175.900 0.068 0.000 1.660 35 Y CA -0.556 57.680 58.100 0.227 0.000 0.779 35 Y CB -0.575 37.933 38.460 0.080 0.000 1.242 35 Y HN 0.526 nan 8.280 nan 0.000 0.741 36 S N 0.175 115.792 115.700 -0.137 0.000 2.476 36 S HA -0.229 4.241 4.470 -0.001 0.000 0.266 36 S C 0.775 175.287 174.600 -0.147 0.000 1.055 36 S CA 1.637 59.765 58.200 -0.120 0.000 1.010 36 S CB -1.038 62.121 63.200 -0.069 0.000 0.777 36 S HN 0.788 nan 8.310 nan 0.000 0.497 37 S N -1.568 114.016 115.700 -0.193 0.000 2.837 37 S HA 0.755 5.224 4.470 -0.001 0.000 0.314 37 S C -1.297 173.080 174.600 -0.372 0.000 1.098 37 S CA -1.084 57.020 58.200 -0.160 0.000 0.903 37 S CB 0.770 63.931 63.200 -0.065 0.000 1.310 37 S HN 0.353 nan 8.310 nan 0.000 0.581 38 W N -0.242 120.977 121.300 -0.135 0.000 2.819 38 W HA 0.765 5.425 4.660 0.001 0.000 0.337 38 W C -0.352 176.014 176.519 -0.255 0.000 1.077 38 W CA -0.546 56.688 57.345 -0.186 0.000 1.226 38 W CB 2.186 31.573 29.460 -0.122 0.000 1.419 38 W HN 0.955 nan 8.180 nan 0.000 0.502 39 A N 1.676 124.351 122.820 -0.241 0.000 2.343 39 A HA 0.487 4.806 4.320 -0.001 0.000 0.316 39 A C -1.350 176.116 177.584 -0.195 0.000 1.104 39 A CA -0.812 51.039 52.037 -0.310 0.000 0.768 39 A CB 0.531 19.174 19.000 -0.595 0.000 1.213 39 A HN 0.765 nan 8.150 nan 0.000 0.456 40 H N 1.072 120.076 119.070 -0.110 0.000 2.928 40 H HA 0.330 4.885 4.556 -0.001 0.000 0.338 40 H C 0.956 176.340 175.328 0.093 0.000 1.047 40 H CA 1.833 57.860 56.048 -0.035 0.000 1.435 40 H CB 1.084 30.793 29.762 -0.089 0.000 1.428 40 H HN 0.584 nan 8.280 nan 0.000 0.590 41 T N 2.792 117.149 114.554 -0.328 0.000 2.980 41 T HA 0.252 4.601 4.350 -0.001 0.000 0.252 41 T C -0.430 174.141 174.700 -0.215 0.000 0.962 41 T CA 0.510 62.580 62.100 -0.051 0.000 0.932 41 T CB 0.156 69.163 68.868 0.232 0.000 1.188 41 T HN 0.615 nan 8.240 nan 0.000 0.500 42 c N -0.221 118.083 118.600 -0.495 0.000 3.321 42 c HA 0.770 5.340 4.570 -0.001 0.000 0.329 42 c C 0.766 174.836 174.090 -0.033 0.000 1.394 42 c CA -0.916 55.327 56.329 -0.142 0.000 1.291 42 c CB 1.195 43.673 42.510 -0.054 0.000 1.606 42 c HN 0.553 nan 8.230 nan 0.000 0.463 43 G N -0.297 108.601 108.800 0.163 0.000 2.568 43 G HA2 0.807 4.766 3.960 -0.001 0.000 0.293 43 G HA3 0.807 4.766 3.960 -0.001 0.000 0.293 43 G C -0.251 174.724 174.900 0.125 0.000 1.347 43 G CA 0.198 45.451 45.100 0.256 0.000 1.039 43 G HN 1.473 nan 8.290 nan 0.000 0.523 44 G N -2.533 106.350 108.800 0.139 0.000 2.506 44 G HA2 0.524 4.484 3.960 -0.001 0.000 0.292 44 G HA3 0.524 4.484 3.960 -0.001 0.000 0.292 44 G C -1.446 173.516 174.900 0.102 0.000 1.425 44 G CA -0.366 44.787 45.100 0.088 0.000 0.788 44 G HN 0.684 nan 8.290 nan 0.000 0.490 45 T N 0.747 115.352 114.554 0.085 0.000 2.841 45 T HA 0.449 4.799 4.350 -0.001 0.000 0.285 45 T C -0.560 174.205 174.700 0.108 0.000 0.991 45 T CA -0.356 61.800 62.100 0.095 0.000 0.966 45 T CB 1.612 70.516 68.868 0.061 0.000 0.962 45 T HN 0.552 nan 8.240 nan 0.000 0.438 46 L N 5.569 126.864 121.223 0.120 0.000 2.433 46 L HA 0.380 4.719 4.340 -0.001 0.000 0.275 46 L C 0.865 177.804 176.870 0.115 0.000 1.128 46 L CA 0.294 55.203 54.840 0.116 0.000 0.875 46 L CB -0.124 42.000 42.059 0.107 0.000 1.171 46 L HN 0.775 nan 8.230 nan 0.000 0.463 47 I N 0.834 121.481 120.570 0.128 0.000 4.187 47 I HA 0.408 4.578 4.170 -0.001 0.000 0.326 47 I C 0.491 176.675 176.117 0.111 0.000 1.302 47 I CA -0.182 61.181 61.300 0.104 0.000 1.196 47 I CB 0.003 38.048 38.000 0.075 0.000 1.095 47 I HN 0.386 nan 8.210 nan 0.000 0.411 48 R N 1.021 121.622 120.500 0.167 0.000 2.817 48 R HA 0.387 4.727 4.340 -0.001 0.000 0.268 48 R C 0.074 176.461 176.300 0.144 0.000 1.027 48 R CA -0.614 55.591 56.100 0.175 0.000 0.928 48 R CB 0.999 31.476 30.300 0.296 0.000 1.228 48 R HN 0.049 nan 8.270 nan 0.000 0.469 49 Q N 0.800 120.662 119.800 0.103 0.000 2.364 49 Q HA -0.121 4.219 4.340 -0.001 0.000 0.209 49 Q C 0.552 176.568 176.000 0.027 0.000 0.977 49 Q CA 1.508 57.346 55.803 0.058 0.000 0.885 49 Q CB 0.127 28.888 28.738 0.038 0.000 0.941 49 Q HN 0.414 nan 8.270 nan 0.000 0.464 50 N N -1.763 116.950 118.700 0.023 0.000 2.299 50 N HA 0.043 4.782 4.740 -0.001 0.000 0.246 50 N C -1.400 173.948 175.510 -0.270 0.000 1.254 50 N CA -0.155 52.812 53.050 -0.137 0.000 0.879 50 N CB 0.005 38.363 38.487 -0.214 0.000 1.214 50 N HN 0.049 nan 8.380 nan 0.000 0.510 51 W N 0.127 121.425 121.300 -0.004 0.000 2.998 51 W HA 0.619 5.279 4.660 -0.001 0.000 0.335 51 W C -0.948 175.574 176.519 0.005 0.000 1.110 51 W CA -0.758 56.583 57.345 -0.007 0.000 1.230 51 W CB 2.021 31.469 29.460 -0.021 0.000 1.405 51 W HN -0.315 nan 8.180 nan 0.000 0.493 52 V N 4.454 124.538 119.914 0.283 0.000 2.604 52 V HA 0.453 4.573 4.120 -0.001 0.000 0.305 52 V C -0.250 175.954 176.094 0.183 0.000 1.043 52 V CA -1.143 61.265 62.300 0.181 0.000 0.888 52 V CB 1.857 33.746 31.823 0.109 0.000 0.995 52 V HN 0.600 nan 8.190 nan 0.000 0.429 53 M N 4.278 123.955 119.600 0.129 0.000 2.180 53 M HA 0.603 5.083 4.480 -0.001 0.000 0.350 53 M C -0.352 175.981 176.300 0.054 0.000 1.125 53 M CA 0.434 55.794 55.300 0.100 0.000 1.031 53 M CB 1.348 33.995 32.600 0.079 0.000 1.623 53 M HN 0.830 nan 8.290 nan 0.000 0.451 54 T N 2.771 117.338 114.554 0.022 0.000 2.654 54 T HA 0.820 5.169 4.350 -0.001 0.000 0.289 54 T C -1.409 173.205 174.700 -0.143 0.000 1.062 54 T CA -0.479 61.593 62.100 -0.046 0.000 1.041 54 T CB 1.436 70.281 68.868 -0.038 0.000 1.417 54 T HN 0.806 nan 8.240 nan 0.000 0.510 55 A N 0.521 123.183 122.820 -0.263 0.000 2.327 55 A HA 0.709 5.029 4.320 -0.001 0.000 0.283 55 A C 1.497 178.753 177.584 -0.547 0.000 1.127 55 A CA 0.236 51.997 52.037 -0.460 0.000 0.810 55 A CB 0.235 18.794 19.000 -0.736 0.000 1.066 55 A HN 1.163 nan 8.150 nan 0.000 0.492 56 A N 1.238 123.636 122.820 -0.703 0.000 1.940 56 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 56 A C 1.807 178.930 177.584 -0.769 0.000 1.176 56 A CA 1.892 53.421 52.037 -0.846 0.000 0.631 56 A CB -1.107 16.987 19.000 -1.510 0.000 0.814 56 A HN 1.097 nan 8.150 nan 0.000 0.446 57 H N -2.006 116.625 119.070 -0.732 0.000 2.491 57 H HA -0.087 4.468 4.556 -0.001 0.000 0.290 57 H C 1.847 177.136 175.328 -0.066 0.000 1.050 57 H CA 1.339 57.274 56.048 -0.187 0.000 1.309 57 H CB -0.715 29.063 29.762 0.025 0.000 1.392 57 H HN 0.426 nan 8.280 nan 0.000 0.554 58 c N 1.593 119.991 118.600 -0.337 0.000 2.448 58 c HA -0.005 4.564 4.570 -0.001 0.000 0.280 58 c C 2.289 176.352 174.090 -0.045 0.000 1.398 58 c CA 0.784 57.036 56.329 -0.129 0.000 1.774 58 c CB -0.639 41.749 42.510 -0.203 0.000 1.888 58 c HN 0.674 nan 8.230 nan 0.000 0.519 59 V N -3.158 116.720 119.914 -0.061 0.000 3.043 59 V HA 0.292 4.411 4.120 -0.001 0.000 0.357 59 V C 0.771 176.892 176.094 0.045 0.000 1.372 59 V CA 0.383 62.681 62.300 -0.003 0.000 1.214 59 V CB -0.529 31.292 31.823 -0.003 0.000 1.224 59 V HN 0.175 nan 8.190 nan 0.000 0.507 60 D N 1.827 122.279 120.400 0.086 0.000 2.149 60 D HA 0.010 4.650 4.640 -0.001 0.000 0.201 60 D C 1.161 177.512 176.300 0.085 0.000 0.972 60 D CA 0.861 54.951 54.000 0.150 0.000 0.835 60 D CB 0.178 41.120 40.800 0.237 0.000 0.966 60 D HN 0.537 nan 8.370 nan 0.000 0.476 61 R N 1.325 121.847 120.500 0.037 0.000 2.490 61 R HA 0.151 4.491 4.340 -0.001 0.000 0.280 61 R C 0.398 176.696 176.300 -0.003 0.000 1.077 61 R CA -0.154 55.941 56.100 -0.007 0.000 1.065 61 R CB 0.687 30.942 30.300 -0.075 0.000 1.003 61 R HN -0.067 nan 8.270 nan 0.000 0.470 62 E N 3.618 123.817 120.200 -0.002 0.000 2.346 62 E HA 0.040 4.390 4.350 -0.001 0.000 0.317 62 E C -0.112 176.487 176.600 -0.001 0.000 1.404 62 E CA 0.177 56.582 56.400 0.009 0.000 1.534 62 E CB -0.265 29.442 29.700 0.012 0.000 1.309 62 E HN 0.362 nan 8.360 nan 0.000 0.499 63 L N -0.263 120.959 121.223 -0.002 0.000 2.376 63 L HA 0.394 4.733 4.340 -0.001 0.000 0.267 63 L C 0.961 177.871 176.870 0.067 0.000 1.035 63 L CA -0.753 54.093 54.840 0.010 0.000 0.800 63 L CB 0.987 43.028 42.059 -0.031 0.000 1.290 63 L HN -0.049 nan 8.230 nan 0.000 0.462 64 T N 0.064 114.675 114.554 0.096 0.000 2.862 64 T HA 0.684 5.033 4.350 -0.001 0.000 0.276 64 T C -0.500 174.370 174.700 0.284 0.000 0.974 64 T CA -0.548 61.636 62.100 0.140 0.000 0.966 64 T CB 1.292 70.207 68.868 0.078 0.000 1.072 64 T HN 0.710 nan 8.240 nan 0.000 0.538 65 R N -1.462 119.114 120.500 0.128 0.000 2.765 65 R HA 0.632 4.971 4.340 -0.001 0.000 0.277 65 R C -2.427 173.810 176.300 -0.106 0.000 1.028 65 R CA -0.909 55.106 56.100 -0.142 0.000 0.860 65 R CB 0.504 30.431 30.300 -0.621 0.000 1.270 65 R HN 0.382 nan 8.270 nan 0.000 0.484 66 V N 1.524 121.369 119.914 -0.116 0.000 2.555 66 V HA 0.546 4.665 4.120 -0.001 0.000 0.302 66 V C -0.650 175.366 176.094 -0.129 0.000 1.038 66 V CA -0.737 61.514 62.300 -0.081 0.000 0.887 66 V CB 2.039 33.836 31.823 -0.044 0.000 0.991 66 V HN 0.541 nan 8.190 nan 0.000 0.434 67 V N 5.445 125.278 119.914 -0.135 0.000 2.409 67 V HA 0.539 4.658 4.120 -0.001 0.000 0.291 67 V C -0.096 175.912 176.094 -0.144 0.000 1.020 67 V CA -0.615 61.538 62.300 -0.244 0.000 0.848 67 V CB 1.627 33.261 31.823 -0.314 0.000 0.990 67 V HN 0.725 nan 8.190 nan 0.000 0.430 68 V N 1.587 121.409 119.914 -0.154 0.000 2.850 68 V HA 0.990 5.110 4.120 -0.001 0.000 0.315 68 V C 1.015 177.079 176.094 -0.049 0.000 1.064 68 V CA 0.068 62.347 62.300 -0.035 0.000 0.979 68 V CB 1.123 32.942 31.823 -0.006 0.000 1.039 68 V HN 1.529 nan 8.190 nan 0.000 0.452 69 G N 1.076 109.914 108.800 0.064 0.000 2.198 69 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.260 69 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.260 69 G C -0.047 174.869 174.900 0.027 0.000 1.025 69 G CA 0.691 45.832 45.100 0.069 0.000 0.769 69 G HN 1.373 nan 8.290 nan 0.000 0.507 70 E N -1.042 119.223 120.200 0.109 0.000 2.266 70 E HA 0.674 5.024 4.350 -0.001 0.000 0.277 70 E C 0.726 177.587 176.600 0.435 0.000 1.018 70 E CA -0.703 55.778 56.400 0.135 0.000 0.840 70 E CB 0.928 30.606 29.700 -0.038 0.000 1.082 70 E HN 0.415 nan 8.360 nan 0.000 0.395 71 H N 2.456 121.685 119.070 0.265 0.000 2.312 71 H HA 0.335 4.890 4.556 -0.001 0.000 0.215 71 H C -0.538 175.046 175.328 0.426 0.000 0.870 71 H CA -0.043 56.222 56.048 0.362 0.000 0.982 71 H CB 0.520 30.381 29.762 0.165 0.000 1.330 71 H HN 0.374 nan 8.280 nan 0.000 0.399 72 N N 1.330 120.150 118.700 0.200 0.000 2.446 72 N HA 0.115 4.854 4.740 -0.001 0.000 0.265 72 N C 0.497 175.999 175.510 -0.013 0.000 0.975 72 N CA -0.106 53.000 53.050 0.094 0.000 0.928 72 N CB 1.252 39.809 38.487 0.117 0.000 1.160 72 N HN 0.395 nan 8.380 nan 0.000 0.495 73 L N 2.892 124.033 121.223 -0.136 0.000 2.275 73 L HA -0.056 4.283 4.340 -0.001 0.000 0.215 73 L C 0.662 177.476 176.870 -0.093 0.000 1.119 73 L CA 1.005 55.701 54.840 -0.240 0.000 0.790 73 L CB -0.097 41.736 42.059 -0.376 0.000 0.919 73 L HN 0.479 nan 8.230 nan 0.000 0.443 74 N N -1.240 117.437 118.700 -0.038 0.000 2.230 74 N HA 0.102 4.841 4.740 -0.001 0.000 0.202 74 N C -0.379 175.136 175.510 0.008 0.000 1.119 74 N CA 0.051 53.095 53.050 -0.010 0.000 0.851 74 N CB 0.568 39.055 38.487 -0.000 0.000 0.990 74 N HN 0.311 nan 8.380 nan 0.000 0.497 75 Q N -0.193 119.617 119.800 0.017 0.000 2.416 75 Q HA 0.265 4.605 4.340 -0.001 0.000 0.281 75 Q C -1.368 174.652 176.000 0.033 0.000 1.067 75 Q CA -0.987 54.833 55.803 0.028 0.000 0.809 75 Q CB 1.736 30.497 28.738 0.039 0.000 1.418 75 Q HN 0.031 nan 8.270 nan 0.000 0.411 76 N N 0.551 119.269 118.700 0.030 0.000 2.475 76 N HA 0.039 4.778 4.740 -0.001 0.000 0.267 76 N C -0.279 175.243 175.510 0.019 0.000 1.169 76 N CA 0.587 53.656 53.050 0.032 0.000 0.947 76 N CB 0.553 39.055 38.487 0.025 0.000 1.061 76 N HN 0.524 nan 8.380 nan 0.000 0.466 77 N N 2.137 120.840 118.700 0.006 0.000 2.392 77 N HA 0.169 4.909 4.740 -0.001 0.000 0.177 77 N C 0.672 176.132 175.510 -0.083 0.000 1.066 77 N CA 0.505 53.538 53.050 -0.027 0.000 0.895 77 N CB 0.348 38.820 38.487 -0.025 0.000 0.988 77 N HN 0.751 nan 8.380 nan 0.000 0.457 78 G N 0.325 109.087 108.800 -0.063 0.000 2.143 78 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.248 78 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.248 78 G C 0.729 175.551 174.900 -0.129 0.000 0.991 78 G CA 1.055 46.112 45.100 -0.070 0.000 0.689 78 G HN 0.472 nan 8.290 nan 0.000 0.522 79 T N -3.175 111.270 114.554 -0.183 0.000 3.130 79 T HA 0.434 4.784 4.350 -0.001 0.000 0.288 79 T C 0.364 174.964 174.700 -0.167 0.000 0.936 79 T CA 0.524 62.472 62.100 -0.253 0.000 0.897 79 T CB 0.840 69.336 68.868 -0.621 0.000 1.178 79 T HN 0.320 nan 8.240 nan 0.000 0.543 80 E N 2.050 122.148 120.200 -0.170 0.000 2.383 80 E HA 0.492 4.841 4.350 -0.001 0.000 0.264 80 E C -0.349 176.057 176.600 -0.323 0.000 1.050 80 E CA 0.010 56.228 56.400 -0.304 0.000 0.896 80 E CB 0.561 29.962 29.700 -0.497 0.000 0.982 80 E HN 0.470 nan 8.360 nan 0.000 0.424 81 Q N 1.520 121.081 119.800 -0.399 0.000 2.337 81 Q HA 0.413 4.753 4.340 -0.001 0.000 0.270 81 Q C -1.321 174.417 176.000 -0.436 0.000 1.043 81 Q CA -0.675 54.965 55.803 -0.271 0.000 0.794 81 Q CB 1.601 30.273 28.738 -0.110 0.000 1.281 81 Q HN 0.496 nan 8.270 nan 0.000 0.446 82 Y N 0.635 120.869 120.300 -0.110 0.000 2.335 82 Y HA 0.621 5.170 4.550 -0.001 0.000 0.338 82 Y C -0.316 175.488 175.900 -0.160 0.000 0.977 82 Y CA -0.918 57.077 58.100 -0.176 0.000 1.114 82 Y CB 1.805 40.127 38.460 -0.229 0.000 1.182 82 Y HN 0.367 nan 8.280 nan 0.000 0.463 83 V N 2.711 122.593 119.914 -0.053 0.000 2.888 83 V HA 0.852 4.972 4.120 -0.001 0.000 0.309 83 V C -0.081 175.960 176.094 -0.089 0.000 1.114 83 V CA -0.536 61.727 62.300 -0.062 0.000 0.940 83 V CB 1.920 33.707 31.823 -0.060 0.000 1.021 83 V HN 0.884 nan 8.190 nan 0.000 0.426 84 G N 3.531 112.292 108.800 -0.065 0.000 2.599 84 G HA2 0.499 4.458 3.960 -0.001 0.000 0.264 84 G HA3 0.499 4.458 3.960 -0.001 0.000 0.264 84 G C -0.651 174.223 174.900 -0.043 0.000 1.200 84 G CA -0.414 44.661 45.100 -0.042 0.000 0.896 84 G HN 0.900 nan 8.290 nan 0.000 0.536 85 V N 0.811 120.717 119.914 -0.014 0.000 2.364 85 V HA 0.174 4.293 4.120 -0.001 0.000 0.272 85 V C 1.093 177.168 176.094 -0.031 0.000 1.036 85 V CA -0.099 62.185 62.300 -0.027 0.000 0.880 85 V CB 1.157 32.986 31.823 0.010 0.000 0.991 85 V HN 0.991 nan 8.190 nan 0.000 0.460 86 Q N 4.331 124.083 119.800 -0.080 0.000 2.297 86 Q HA 0.180 4.520 4.340 -0.001 0.000 0.203 86 Q C 0.726 176.688 176.000 -0.064 0.000 0.931 86 Q CA 0.768 56.526 55.803 -0.075 0.000 0.885 86 Q CB 0.551 29.220 28.738 -0.116 0.000 0.991 86 Q HN 0.676 nan 8.270 nan 0.000 0.498 87 K N 0.218 120.564 120.400 -0.089 0.000 2.523 87 K HA 0.450 4.769 4.320 -0.001 0.000 0.257 87 K C -1.770 174.837 176.600 0.012 0.000 0.932 87 K CA -0.534 55.731 56.287 -0.035 0.000 0.812 87 K CB 1.653 34.124 32.500 -0.047 0.000 1.326 87 K HN 0.058 nan 8.250 nan 0.000 0.433 88 I N 3.739 124.348 120.570 0.065 0.000 2.418 88 I HA 0.296 4.465 4.170 -0.001 0.000 0.287 88 I C -0.901 175.302 176.117 0.144 0.000 1.008 88 I CA -1.116 60.247 61.300 0.105 0.000 1.104 88 I CB 2.028 40.077 38.000 0.081 0.000 1.264 88 I HN 0.218 nan 8.210 nan 0.000 0.438 89 V N 7.433 127.469 119.914 0.204 0.000 2.304 89 V HA 0.310 4.429 4.120 -0.001 0.000 0.278 89 V C 0.149 176.424 176.094 0.302 0.000 1.018 89 V CA -0.635 61.799 62.300 0.223 0.000 0.814 89 V CB 1.483 33.419 31.823 0.188 0.000 1.021 89 V HN 0.389 nan 8.190 nan 0.000 0.440 90 V N 3.767 123.830 119.914 0.250 0.000 2.686 90 V HA 0.277 4.397 4.120 -0.001 0.000 0.295 90 V C 0.643 176.909 176.094 0.288 0.000 1.057 90 V CA -0.685 61.750 62.300 0.225 0.000 1.012 90 V CB 1.350 33.267 31.823 0.157 0.000 1.006 90 V HN 0.809 nan 8.190 nan 0.000 0.477 91 H N 6.206 125.282 119.070 0.009 0.000 3.034 91 H HA 0.029 4.585 4.556 -0.001 0.000 0.324 91 H C -1.730 173.619 175.328 0.035 0.000 1.015 91 H CA -0.991 54.921 56.048 -0.226 0.000 1.429 91 H CB 1.645 31.070 29.762 -0.561 0.000 1.429 91 H HN 0.370 nan 8.280 nan 0.000 0.585 92 P HA -0.123 nan 4.420 nan 0.000 0.225 92 P C 0.511 177.891 177.300 0.133 0.000 1.148 92 P CA 1.049 64.128 63.100 -0.034 0.000 0.779 92 P CB 0.063 31.652 31.700 -0.185 0.000 0.780 93 Y N -2.543 117.815 120.300 0.098 0.000 2.457 93 Y HA 0.125 4.674 4.550 -0.001 0.000 0.263 93 Y C 1.041 176.917 175.900 -0.041 0.000 1.164 93 Y CA -1.588 56.372 58.100 -0.233 0.000 1.274 93 Y CB -0.807 37.028 38.460 -1.041 0.000 1.097 93 Y HN 0.074 nan 8.280 nan 0.000 0.523 94 W N 2.660 124.058 121.300 0.164 0.000 2.193 94 W HA 0.119 4.779 4.660 -0.001 0.000 0.338 94 W C -0.576 176.006 176.519 0.105 0.000 1.310 94 W CA 0.263 57.703 57.345 0.158 0.000 1.243 94 W CB 0.665 30.201 29.460 0.127 0.000 1.165 94 W HN 0.101 nan 8.180 nan 0.000 0.566 95 N N 3.312 121.402 118.700 -1.017 0.000 2.480 95 N HA 0.048 4.788 4.740 -0.001 0.000 0.289 95 N C 0.393 175.102 175.510 -1.334 0.000 1.073 95 N CA -0.200 52.319 53.050 -0.885 0.000 0.885 95 N CB 1.677 39.896 38.487 -0.447 0.000 1.421 95 N HN 0.417 nan 8.380 nan 0.000 0.503 96 T N 1.038 115.056 114.554 -0.892 0.000 2.897 96 T HA -0.080 4.270 4.350 -0.001 0.000 0.271 96 T C 0.370 174.892 174.700 -0.296 0.000 1.084 96 T CA 1.425 63.263 62.100 -0.437 0.000 1.123 96 T CB -0.112 68.761 68.868 0.008 0.000 0.865 96 T HN 0.492 nan 8.240 nan 0.000 0.496 97 D N 0.789 121.015 120.400 -0.291 0.000 2.340 97 D HA 0.161 4.801 4.640 -0.001 0.000 0.220 97 D C 0.486 176.655 176.300 -0.219 0.000 1.039 97 D CA 0.273 54.155 54.000 -0.197 0.000 0.866 97 D CB 0.253 40.965 40.800 -0.148 0.000 0.913 97 D HN 0.462 nan 8.370 nan 0.000 0.523 98 D N -1.867 118.342 120.400 -0.319 0.000 2.958 98 D HA 0.535 5.175 4.640 -0.001 0.000 0.306 98 D C 0.142 176.272 176.300 -0.284 0.000 1.226 98 D CA 0.332 54.176 54.000 -0.260 0.000 1.032 98 D CB 1.188 41.858 40.800 -0.216 0.000 1.400 98 D HN -0.137 nan 8.370 nan 0.000 0.587 99 A N -1.394 121.390 122.820 -0.059 0.000 3.585 99 A HA 0.299 4.619 4.320 -0.001 0.000 0.217 99 A C 1.414 178.967 177.584 -0.053 0.000 0.886 99 A CA 1.256 53.279 52.037 -0.023 0.000 1.941 99 A CB -2.193 16.807 19.000 0.001 0.000 0.742 99 A HN 1.976 nan 8.150 nan 0.000 0.694 100 G N -2.491 106.324 108.800 0.025 0.000 2.472 100 G HA2 0.270 4.230 3.960 -0.001 0.000 0.205 100 G HA3 0.270 4.230 3.960 -0.001 0.000 0.205 100 G C 0.331 175.301 174.900 0.117 0.000 1.270 100 G CA 0.562 45.631 45.100 -0.052 0.000 0.974 100 G HN 1.907 nan 8.290 nan 0.000 0.542 101 Y N -1.365 119.015 120.300 0.133 0.000 4.177 101 Y HA -0.156 4.393 4.550 -0.001 0.000 0.227 101 Y C 0.842 176.717 175.900 -0.041 0.000 1.154 101 Y CA 1.036 59.108 58.100 -0.046 0.000 1.887 101 Y CB -1.799 36.684 38.460 0.039 0.000 1.594 101 Y HN 0.774 nan 8.280 nan 0.000 0.668 102 D N 1.604 121.992 120.400 -0.019 0.000 2.558 102 D HA 0.498 5.138 4.640 -0.001 0.000 0.221 102 D C -0.077 175.954 176.300 -0.448 0.000 1.143 102 D CA 0.317 54.109 54.000 -0.347 0.000 1.010 102 D CB -0.291 40.431 40.800 -0.131 0.000 1.068 102 D HN 0.460 nan 8.370 nan 0.000 0.511 103 I N 0.930 121.205 120.570 -0.493 0.000 2.842 103 I HA 0.660 4.829 4.170 -0.001 0.000 0.297 103 I C -1.939 174.040 176.117 -0.229 0.000 1.380 103 I CA -0.579 60.483 61.300 -0.395 0.000 1.018 103 I CB 1.746 39.407 38.000 -0.565 0.000 1.311 103 I HN 0.267 nan 8.210 nan 0.000 0.439 104 A N 6.147 128.950 122.820 -0.028 0.000 2.594 104 A HA 0.801 5.120 4.320 -0.001 0.000 0.295 104 A C -2.398 175.324 177.584 0.232 0.000 1.071 104 A CA -0.440 51.695 52.037 0.164 0.000 0.685 104 A CB 1.762 20.773 19.000 0.018 0.000 1.285 104 A HN 0.447 nan 8.150 nan 0.000 0.405 105 L N 1.164 122.568 121.223 0.302 0.000 2.346 105 L HA 0.646 4.986 4.340 -0.001 0.000 0.276 105 L C -0.657 176.431 176.870 0.363 0.000 1.006 105 L CA -0.373 54.638 54.840 0.284 0.000 0.817 105 L CB 1.353 43.475 42.059 0.105 0.000 1.272 105 L HN 0.634 nan 8.230 nan 0.000 0.421 106 L N 3.542 124.967 121.223 0.338 0.000 2.298 106 L HA 0.561 4.901 4.340 -0.001 0.000 0.284 106 L C 0.181 177.033 176.870 -0.029 0.000 1.013 106 L CA -0.650 54.285 54.840 0.159 0.000 0.824 106 L CB 1.437 43.541 42.059 0.076 0.000 1.221 106 L HN 0.529 nan 8.230 nan 0.000 0.418 107 R N 3.648 123.894 120.500 -0.424 0.000 2.298 107 R HA 0.498 4.838 4.340 -0.001 0.000 0.310 107 R C -0.694 175.314 176.300 -0.487 0.000 1.068 107 R CA -0.461 55.025 56.100 -1.024 0.000 0.957 107 R CB 0.640 30.165 30.300 -1.291 0.000 1.003 107 R HN 0.592 nan 8.270 nan 0.000 0.454 108 L N 3.822 124.793 121.223 -0.419 0.000 2.418 108 L HA 0.251 4.591 4.340 -0.001 0.000 0.265 108 L C 1.464 178.212 176.870 -0.203 0.000 1.143 108 L CA -0.325 54.379 54.840 -0.227 0.000 0.809 108 L CB 1.285 43.248 42.059 -0.160 0.000 1.124 108 L HN 0.832 nan 8.230 nan 0.000 0.456 109 A N 1.911 124.653 122.820 -0.129 0.000 1.969 109 A HA -0.051 4.268 4.320 -0.001 0.000 0.218 109 A C 0.737 178.267 177.584 -0.089 0.000 1.169 109 A CA 1.179 53.157 52.037 -0.099 0.000 0.635 109 A CB -0.091 18.873 19.000 -0.060 0.000 0.810 109 A HN 0.771 nan 8.150 nan 0.000 0.445 110 Q N -1.211 118.539 119.800 -0.083 0.000 2.423 110 Q HA 0.559 4.898 4.340 -0.001 0.000 0.278 110 Q C -0.858 175.101 176.000 -0.068 0.000 1.097 110 Q CA -0.295 55.470 55.803 -0.063 0.000 0.809 110 Q CB 2.058 30.772 28.738 -0.041 0.000 1.391 110 Q HN 0.166 nan 8.270 nan 0.000 0.428 111 S N 0.665 116.335 115.700 -0.051 0.000 2.528 111 S HA 0.395 4.864 4.470 -0.001 0.000 0.277 111 S C -0.038 174.550 174.600 -0.021 0.000 1.297 111 S CA -0.732 57.446 58.200 -0.037 0.000 1.052 111 S CB 0.314 63.501 63.200 -0.020 0.000 0.917 111 S HN 0.448 nan 8.310 nan 0.000 0.492 112 V N 2.226 122.132 119.914 -0.014 0.000 2.953 112 V HA 0.554 4.673 4.120 -0.001 0.000 0.304 112 V C 0.329 176.426 176.094 0.006 0.000 1.073 112 V CA -0.594 61.702 62.300 -0.007 0.000 1.064 112 V CB 0.795 32.614 31.823 -0.006 0.000 1.047 112 V HN 0.688 nan 8.190 nan 0.000 0.478 113 T N 4.882 119.442 114.554 0.009 0.000 2.806 113 T HA 0.569 4.918 4.350 -0.001 0.000 0.290 113 T C -0.061 174.654 174.700 0.025 0.000 0.966 113 T CA -0.260 61.850 62.100 0.016 0.000 1.060 113 T CB 0.721 69.598 68.868 0.015 0.000 0.927 113 T HN 0.592 nan 8.240 nan 0.000 0.485 114 L N 4.340 125.577 121.223 0.024 0.000 2.375 114 L HA 0.566 4.906 4.340 -0.001 0.000 0.271 114 L C 0.469 177.351 176.870 0.020 0.000 1.107 114 L CA -0.628 54.227 54.840 0.026 0.000 0.806 114 L CB 0.569 42.641 42.059 0.021 0.000 1.146 114 L HN 0.825 nan 8.230 nan 0.000 0.447 115 N N -1.576 117.132 118.700 0.014 0.000 3.441 115 N HA 0.055 4.795 4.740 -0.001 0.000 0.313 115 N C 0.150 175.602 175.510 -0.097 0.000 1.526 115 N CA -0.196 52.845 53.050 -0.016 0.000 0.871 115 N CB 0.357 38.868 38.487 0.040 0.000 1.779 115 N HN 0.331 nan 8.380 nan 0.000 0.529 116 S N -1.907 113.640 115.700 -0.255 0.000 2.469 116 S HA -0.102 4.368 4.470 -0.001 0.000 0.238 116 S C 0.478 174.766 174.600 -0.521 0.000 0.998 116 S CA 0.800 58.736 58.200 -0.440 0.000 0.957 116 S CB -0.798 62.040 63.200 -0.604 0.000 0.764 116 S HN 0.554 nan 8.310 nan 0.000 0.514 117 Y N 0.637 120.928 120.300 -0.014 0.000 2.449 117 Y HA 0.532 5.082 4.550 -0.001 0.000 0.254 117 Y C 0.235 176.150 175.900 0.025 0.000 1.140 117 Y CA -0.595 57.506 58.100 0.002 0.000 1.272 117 Y CB 0.577 39.040 38.460 0.005 0.000 1.114 117 Y HN 0.106 nan 8.280 nan 0.000 0.525 118 V N 1.911 121.896 119.914 0.117 0.000 2.445 118 V HA 0.402 4.521 4.120 -0.001 0.000 0.283 118 V C -0.704 175.426 176.094 0.059 0.000 1.014 118 V CA -0.725 61.634 62.300 0.097 0.000 0.852 118 V CB 1.278 33.152 31.823 0.085 0.000 1.021 118 V HN 0.001 nan 8.190 nan 0.000 0.435 119 Q N 3.000 122.840 119.800 0.068 0.000 2.495 119 Q HA 0.631 4.971 4.340 -0.001 0.000 0.287 119 Q C -0.950 175.098 176.000 0.080 0.000 1.078 119 Q CA -0.791 55.046 55.803 0.056 0.000 0.793 119 Q CB 3.276 32.037 28.738 0.039 0.000 1.459 119 Q HN 0.587 nan 8.270 nan 0.000 0.422 120 L N 0.669 121.936 121.223 0.072 0.000 2.397 120 L HA 0.436 4.775 4.340 -0.001 0.000 0.271 120 L C 1.003 177.933 176.870 0.100 0.000 1.148 120 L CA -0.521 54.370 54.840 0.084 0.000 0.825 120 L CB 0.402 42.503 42.059 0.070 0.000 1.117 120 L HN 0.636 nan 8.230 nan 0.000 0.456 121 G N 1.684 110.552 108.800 0.113 0.000 2.403 121 G HA2 0.367 4.326 3.960 -0.001 0.000 0.259 121 G HA3 0.367 4.326 3.960 -0.001 0.000 0.259 121 G C -0.173 174.791 174.900 0.107 0.000 1.244 121 G CA -0.397 44.784 45.100 0.136 0.000 0.849 121 G HN 0.534 nan 8.290 nan 0.000 0.532 122 V N 3.179 123.169 119.914 0.128 0.000 2.488 122 V HA 0.613 4.733 4.120 -0.001 0.000 0.277 122 V C 0.040 176.174 176.094 0.068 0.000 1.046 122 V CA -0.784 61.572 62.300 0.094 0.000 0.986 122 V CB 0.526 32.411 31.823 0.103 0.000 0.989 122 V HN 0.492 nan 8.190 nan 0.000 0.475 123 L N 7.135 128.373 121.223 0.024 0.000 2.334 123 L HA 0.601 4.941 4.340 -0.001 0.000 0.275 123 L C -1.892 174.936 176.870 -0.070 0.000 1.036 123 L CA -1.932 52.892 54.840 -0.028 0.000 0.807 123 L CB 1.840 43.889 42.059 -0.017 0.000 1.231 123 L HN 0.527 nan 8.230 nan 0.000 0.438 124 P HA 0.171 nan 4.420 nan 0.000 0.272 124 P C -0.897 176.345 177.300 -0.098 0.000 1.240 124 P CA -0.466 62.508 63.100 -0.210 0.000 0.791 124 P CB 0.489 31.868 31.700 -0.535 0.000 0.978 125 R N 0.484 120.955 120.500 -0.049 0.000 2.643 125 R HA 0.423 4.763 4.340 -0.001 0.000 0.270 125 R C 0.488 176.771 176.300 -0.027 0.000 1.061 125 R CA -0.492 55.594 56.100 -0.024 0.000 1.107 125 R CB -0.027 30.270 30.300 -0.006 0.000 0.999 125 R HN 0.528 nan 8.270 nan 0.000 0.460 126 A N 1.490 124.300 122.820 -0.017 0.000 2.565 126 A HA 0.337 4.656 4.320 -0.001 0.000 0.237 126 A C 1.434 179.008 177.584 -0.017 0.000 1.053 126 A CA 0.749 52.776 52.037 -0.015 0.000 0.755 126 A CB -0.513 18.481 19.000 -0.008 0.000 0.980 126 A HN 0.953 nan 8.150 nan 0.000 0.506 127 G N 1.807 110.593 108.800 -0.022 0.000 2.199 127 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.254 127 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.254 127 G C 0.504 175.400 174.900 -0.006 0.000 0.982 127 G CA 0.512 45.598 45.100 -0.022 0.000 0.632 127 G HN 1.288 nan 8.290 nan 0.000 0.529 128 T N 2.497 117.056 114.554 0.007 0.000 2.867 128 T HA 0.466 4.815 4.350 -0.001 0.000 0.297 128 T C 0.389 175.129 174.700 0.067 0.000 0.989 128 T CA 0.450 62.577 62.100 0.044 0.000 1.159 128 T CB 1.027 69.941 68.868 0.076 0.000 0.928 128 T HN 0.267 nan 8.240 nan 0.000 0.538 129 I N 4.119 124.721 120.570 0.054 0.000 2.465 129 I HA 0.356 4.526 4.170 -0.001 0.000 0.291 129 I C 0.142 176.278 176.117 0.032 0.000 1.014 129 I CA -0.830 60.496 61.300 0.044 0.000 1.093 129 I CB 1.557 39.564 38.000 0.013 0.000 1.267 129 I HN 0.496 nan 8.210 nan 0.000 0.431 130 L N 4.451 125.682 121.223 0.013 0.000 2.395 130 L HA 0.517 4.856 4.340 -0.001 0.000 0.269 130 L C 0.938 177.789 176.870 -0.033 0.000 1.133 130 L CA -0.443 54.371 54.840 -0.044 0.000 0.812 130 L CB 0.975 42.958 42.059 -0.127 0.000 1.125 130 L HN 0.703 nan 8.230 nan 0.000 0.452 131 A N 2.250 125.048 122.820 -0.037 0.000 2.425 131 A HA 0.115 4.434 4.320 -0.001 0.000 0.242 131 A C 0.130 177.693 177.584 -0.035 0.000 1.077 131 A CA -0.336 51.686 52.037 -0.026 0.000 0.781 131 A CB -0.018 18.969 19.000 -0.022 0.000 1.020 131 A HN 0.798 nan 8.150 nan 0.000 0.494 132 N N 0.649 119.333 118.700 -0.027 0.000 2.353 132 N HA -0.070 4.670 4.740 -0.001 0.000 0.248 132 N C 0.513 176.001 175.510 -0.036 0.000 1.240 132 N CA 1.578 54.607 53.050 -0.035 0.000 0.862 132 N CB -0.077 38.390 38.487 -0.033 0.000 1.086 132 N HN 0.765 nan 8.380 nan 0.000 0.453 133 N N 0.180 118.853 118.700 -0.046 0.000 2.776 133 N HA -0.209 4.530 4.740 -0.001 0.000 0.250 133 N C -1.357 174.123 175.510 -0.049 0.000 1.112 133 N CA 0.948 53.973 53.050 -0.042 0.000 0.733 133 N CB -1.284 37.196 38.487 -0.011 0.000 1.097 133 N HN 0.439 nan 8.380 nan 0.000 0.558 134 S N 0.981 116.634 115.700 -0.079 0.000 2.580 134 S HA 0.333 4.803 4.470 -0.001 0.000 0.274 134 S C -2.276 172.258 174.600 -0.111 0.000 1.329 134 S CA -0.687 57.462 58.200 -0.085 0.000 1.036 134 S CB 1.060 64.187 63.200 -0.122 0.000 0.919 134 S HN 0.172 nan 8.310 nan 0.000 0.515 135 P HA 0.306 nan 4.420 nan 0.000 0.276 135 P C -1.011 176.280 177.300 -0.015 0.000 1.264 135 P CA -0.165 62.954 63.100 0.031 0.000 0.769 135 P CB -0.132 31.698 31.700 0.217 0.000 0.840 136 c N 3.943 122.419 118.600 -0.206 0.000 3.090 136 c HA 0.565 5.135 4.570 -0.001 0.000 0.305 136 c C -0.816 173.143 174.090 -0.217 0.000 1.292 136 c CA -0.459 55.812 56.329 -0.097 0.000 1.482 136 c CB 1.471 43.843 42.510 -0.229 0.000 1.897 136 c HN 0.491 nan 8.230 nan 0.000 0.469 137 Y N 0.910 121.226 120.300 0.027 0.000 2.391 137 Y HA 0.648 5.197 4.550 -0.001 0.000 0.341 137 Y C 0.097 175.893 175.900 -0.173 0.000 0.965 137 Y CA -0.507 57.563 58.100 -0.050 0.000 1.067 137 Y CB 1.321 39.721 38.460 -0.100 0.000 1.199 137 Y HN 0.641 nan 8.280 nan 0.000 0.450 138 I N 3.564 124.133 120.570 -0.002 0.000 2.440 138 I HA 0.518 4.687 4.170 -0.001 0.000 0.294 138 I C -0.423 175.630 176.117 -0.106 0.000 0.995 138 I CA -0.126 61.156 61.300 -0.031 0.000 1.306 138 I CB 0.960 39.025 38.000 0.107 0.000 1.407 138 I HN 0.788 nan 8.210 nan 0.000 0.501 139 T N 2.726 117.174 114.554 -0.177 0.000 2.907 139 T HA 0.933 5.282 4.350 -0.001 0.000 0.292 139 T C -0.378 174.203 174.700 -0.198 0.000 1.043 139 T CA -0.533 61.403 62.100 -0.275 0.000 1.003 139 T CB 1.885 70.456 68.868 -0.494 0.000 1.084 139 T HN 1.068 nan 8.240 nan 0.000 0.483 140 G N -0.106 108.513 108.800 -0.301 0.000 2.321 140 G HA2 0.351 4.311 3.960 -0.001 0.000 0.298 140 G HA3 0.351 4.311 3.960 -0.001 0.000 0.298 140 G C -1.139 173.558 174.900 -0.338 0.000 1.385 140 G CA -0.862 44.080 45.100 -0.262 0.000 0.856 140 G HN 0.679 nan 8.290 nan 0.000 0.584 141 W N 1.107 122.362 121.300 -0.074 0.000 3.102 141 W HA 0.372 5.032 4.660 -0.000 0.000 0.401 141 W C 1.213 177.654 176.519 -0.131 0.000 1.070 141 W CA -0.133 57.089 57.345 -0.204 0.000 1.921 141 W CB 0.767 29.912 29.460 -0.526 0.000 1.118 141 W HN 0.840 nan 8.180 nan 0.000 0.647 142 G N 1.151 110.055 108.800 0.173 0.000 2.716 142 G HA2 0.225 4.185 3.960 -0.001 0.000 0.251 142 G HA3 0.225 4.185 3.960 -0.001 0.000 0.251 142 G C 0.239 175.209 174.900 0.116 0.000 1.224 142 G CA -0.623 44.582 45.100 0.175 0.000 0.891 142 G HN -0.040 nan 8.290 nan 0.000 0.561 143 L N -0.261 121.030 121.223 0.113 0.000 2.529 143 L HA 0.005 4.345 4.340 -0.001 0.000 0.287 143 L C 2.049 178.959 176.870 0.067 0.000 1.241 143 L CA 0.611 55.502 54.840 0.086 0.000 0.857 143 L CB 0.297 42.404 42.059 0.080 0.000 1.113 143 L HN 0.800 nan 8.230 nan 0.000 0.504 144 T N -0.989 113.600 114.554 0.057 0.000 3.081 144 T HA 0.195 4.544 4.350 -0.001 0.000 0.250 144 T C 0.820 175.546 174.700 0.044 0.000 1.100 144 T CA 0.013 62.141 62.100 0.047 0.000 1.038 144 T CB 0.295 69.189 68.868 0.042 0.000 0.962 144 T HN 0.599 nan 8.240 nan 0.000 0.516 148 N N 0.406 119.130 118.700 0.040 0.000 2.725 148 N HA -0.157 4.583 4.740 -0.001 0.000 0.249 148 N C 0.499 176.032 175.510 0.040 0.000 1.103 148 N CA 1.514 54.587 53.050 0.038 0.000 0.707 148 N CB -0.888 37.617 38.487 0.030 0.000 1.043 148 N HN 0.924 nan 8.380 nan 0.000 0.553 149 G N -0.339 108.488 108.800 0.045 0.000 2.849 149 G HA2 0.556 4.516 3.960 -0.001 0.000 0.174 149 G HA3 0.556 4.516 3.960 -0.001 0.000 0.174 149 G C -0.059 174.872 174.900 0.053 0.000 1.370 149 G CA -0.094 45.033 45.100 0.045 0.000 1.040 149 G HN 0.306 nan 8.290 nan 0.000 0.582 150 Q N -0.966 118.866 119.800 0.054 0.000 2.433 150 Q HA 0.619 4.959 4.340 -0.001 0.000 0.279 150 Q C -0.804 175.238 176.000 0.069 0.000 1.105 150 Q CA -0.883 54.956 55.803 0.060 0.000 0.815 150 Q CB 1.930 30.698 28.738 0.050 0.000 1.403 150 Q HN 0.366 nan 8.270 nan 0.000 0.435 151 L N 1.290 122.561 121.223 0.079 0.000 2.492 151 L HA 0.286 4.625 4.340 -0.001 0.000 0.280 151 L C 0.514 177.428 176.870 0.073 0.000 1.240 151 L CA -0.168 54.724 54.840 0.086 0.000 0.831 151 L CB 0.248 42.353 42.059 0.077 0.000 1.100 151 L HN 0.867 nan 8.230 nan 0.000 0.505 152 A N 1.781 124.656 122.820 0.092 0.000 2.332 152 A HA 0.193 4.513 4.320 -0.001 0.000 0.258 152 A C 0.736 178.399 177.584 0.132 0.000 1.087 152 A CA -0.201 51.893 52.037 0.096 0.000 0.802 152 A CB 0.625 19.671 19.000 0.077 0.000 1.042 152 A HN 0.893 nan 8.150 nan 0.000 0.489 153 Q N -0.219 119.642 119.800 0.100 0.000 2.061 153 Q HA 0.004 4.343 4.340 -0.001 0.000 0.195 153 Q C 0.640 176.735 176.000 0.158 0.000 0.967 153 Q CA 1.456 57.313 55.803 0.090 0.000 0.829 153 Q CB -0.221 28.547 28.738 0.051 0.000 0.900 153 Q HN 0.933 nan 8.270 nan 0.000 0.450 154 T N -0.817 113.785 114.554 0.079 0.000 2.907 154 T HA 0.413 4.763 4.350 -0.001 0.000 0.284 154 T C -0.070 174.500 174.700 -0.216 0.000 1.004 154 T CA -0.884 61.163 62.100 -0.089 0.000 1.063 154 T CB 1.306 70.094 68.868 -0.133 0.000 0.992 154 T HN 0.017 nan 8.240 nan 0.000 0.483 155 L N 2.790 123.698 121.223 -0.524 0.000 2.578 155 L HA 0.179 4.519 4.340 -0.001 0.000 0.279 155 L C 0.102 176.735 176.870 -0.395 0.000 1.227 155 L CA 0.863 55.196 54.840 -0.845 0.000 0.900 155 L CB -0.101 41.530 42.059 -0.713 0.000 1.144 155 L HN 0.656 nan 8.230 nan 0.000 0.496 156 Q N 4.524 124.104 119.800 -0.367 0.000 2.297 156 Q HA 0.476 4.816 4.340 -0.001 0.000 0.268 156 Q C -1.083 174.849 176.000 -0.115 0.000 1.045 156 Q CA -0.602 55.114 55.803 -0.146 0.000 0.861 156 Q CB 2.057 30.741 28.738 -0.090 0.000 1.344 156 Q HN 0.762 nan 8.270 nan 0.000 0.452 157 Q N -0.875 118.927 119.800 0.003 0.000 2.389 157 Q HA 0.883 5.223 4.340 -0.001 0.000 0.277 157 Q C -1.736 174.369 176.000 0.175 0.000 1.082 157 Q CA -1.137 54.698 55.803 0.054 0.000 0.810 157 Q CB 2.306 31.122 28.738 0.129 0.000 1.374 157 Q HN 0.538 nan 8.270 nan 0.000 0.422 158 A N 1.702 124.659 122.820 0.228 0.000 2.488 158 A HA 0.463 4.783 4.320 -0.001 0.000 0.298 158 A C -2.099 175.574 177.584 0.149 0.000 1.044 158 A CA -0.648 51.516 52.037 0.213 0.000 0.693 158 A CB 1.256 20.321 19.000 0.109 0.000 1.272 158 A HN 0.714 nan 8.150 nan 0.000 0.402 159 Y N 3.010 123.236 120.300 -0.124 0.000 2.537 159 Y HA 0.530 5.080 4.550 -0.001 0.000 0.339 159 Y C -0.726 175.039 175.900 -0.225 0.000 1.066 159 Y CA -0.153 57.644 58.100 -0.505 0.000 1.357 159 Y CB 0.263 38.473 38.460 -0.416 0.000 1.175 159 Y HN 0.486 nan 8.280 nan 0.000 0.525 160 L N 10.085 130.921 121.223 -0.645 0.000 2.427 160 L HA 0.394 4.733 4.340 -0.001 0.000 0.264 160 L C -2.548 173.981 176.870 -0.567 0.000 0.989 160 L CA -2.152 52.426 54.840 -0.437 0.000 0.865 160 L CB 1.612 43.575 42.059 -0.161 0.000 1.209 160 L HN 0.522 nan 8.230 nan 0.000 0.430 161 P HA 0.103 nan 4.420 nan 0.000 0.271 161 P C 0.082 177.252 177.300 -0.217 0.000 1.218 161 P CA -0.201 62.642 63.100 -0.429 0.000 0.780 161 P CB 0.682 32.212 31.700 -0.283 0.000 0.901 162 T N -0.731 113.718 114.554 -0.175 0.000 2.856 162 T HA 0.283 4.633 4.350 -0.001 0.000 0.306 162 T C -0.031 174.632 174.700 -0.061 0.000 1.062 162 T CA -0.420 61.616 62.100 -0.107 0.000 1.083 162 T CB 0.097 68.900 68.868 -0.108 0.000 0.984 162 T HN 0.087 nan 8.240 nan 0.000 0.542 163 V N 3.734 123.630 119.914 -0.030 0.000 2.376 163 V HA 0.305 4.425 4.120 -0.001 0.000 0.287 163 V C 0.058 176.125 176.094 -0.045 0.000 1.015 163 V CA -1.077 61.196 62.300 -0.045 0.000 0.834 163 V CB 0.907 32.718 31.823 -0.021 0.000 1.001 163 V HN 1.152 nan 8.190 nan 0.000 0.428 164 D N 2.909 123.277 120.400 -0.054 0.000 2.363 164 D HA -0.080 4.560 4.640 -0.001 0.000 0.240 164 D C 1.107 177.411 176.300 0.007 0.000 1.236 164 D CA -0.124 53.872 54.000 -0.007 0.000 0.927 164 D CB 0.678 41.477 40.800 -0.003 0.000 1.150 164 D HN 0.444 nan 8.370 nan 0.000 0.458 165 Y N 0.824 121.099 120.300 -0.042 0.000 2.128 165 Y HA -0.207 4.342 4.550 -0.001 0.000 0.284 165 Y C 2.475 178.353 175.900 -0.036 0.000 1.154 165 Y CA 2.768 60.851 58.100 -0.028 0.000 1.149 165 Y CB -0.688 37.762 38.460 -0.017 0.000 0.976 165 Y HN 0.486 nan 8.280 nan 0.000 0.505 166 A N 0.309 123.091 122.820 -0.063 0.000 1.908 166 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 166 A C 2.308 179.754 177.584 -0.230 0.000 1.181 166 A CA 2.150 54.094 52.037 -0.154 0.000 0.627 166 A CB -1.083 17.900 19.000 -0.029 0.000 0.818 166 A HN 0.601 nan 8.150 nan 0.000 0.445 167 I N -1.509 118.916 120.570 -0.241 0.000 2.277 167 I HA -0.211 3.958 4.170 -0.001 0.000 0.243 167 I C 2.616 178.422 176.117 -0.518 0.000 1.094 167 I CA 0.950 62.016 61.300 -0.390 0.000 1.393 167 I CB -0.443 37.286 38.000 -0.451 0.000 1.078 167 I HN 0.491 nan 8.210 nan 0.000 0.417 168 c N 1.094 119.476 118.600 -0.363 0.000 2.422 168 c HA -0.072 4.497 4.570 -0.001 0.000 0.279 168 c C 2.278 176.353 174.090 -0.025 0.000 1.305 168 c CA 1.147 57.384 56.329 -0.153 0.000 1.757 168 c CB -1.111 41.398 42.510 -0.002 0.000 1.962 168 c HN 0.562 nan 8.230 nan 0.000 0.499 169 S N 0.510 116.058 115.700 -0.253 0.000 3.965 169 S HA 0.253 4.723 4.470 -0.001 0.000 0.195 169 S C 1.039 175.567 174.600 -0.120 0.000 1.449 169 S CA 0.666 58.731 58.200 -0.224 0.000 0.965 169 S CB -0.147 62.657 63.200 -0.660 0.000 1.459 169 S HN 1.001 nan 8.310 nan 0.000 0.476 170 S N 0.508 116.243 115.700 0.058 0.000 2.569 170 S HA -0.363 4.107 4.470 -0.001 0.000 0.331 170 S C 0.737 175.258 174.600 -0.132 0.000 1.248 170 S CA 1.874 60.052 58.200 -0.036 0.000 1.168 170 S CB -1.463 61.705 63.200 -0.053 0.000 0.595 170 S HN 0.789 nan 8.310 nan 0.000 0.517 171 Y N -0.886 119.360 120.300 -0.090 0.000 2.984 171 Y HA 0.464 5.013 4.550 -0.001 0.000 0.193 171 Y C 1.876 177.662 175.900 -0.191 0.000 0.897 171 Y CA 0.155 58.174 58.100 -0.135 0.000 1.183 171 Y CB -0.615 37.834 38.460 -0.019 0.000 1.064 171 Y HN 0.227 nan 8.280 nan 0.000 0.462 172 W N 0.461 121.874 121.300 0.189 0.000 3.220 172 W HA 0.364 5.023 4.660 -0.001 0.000 0.328 172 W C 1.171 177.734 176.519 0.074 0.000 1.205 172 W CA 0.599 58.016 57.345 0.119 0.000 1.773 172 W CB -0.066 29.480 29.460 0.143 0.000 1.086 172 W HN 0.636 nan 8.180 nan 0.000 0.622 173 G N 1.431 110.371 108.800 0.233 0.000 2.594 173 G HA2 -0.475 3.485 3.960 -0.001 0.000 0.297 173 G HA3 -0.475 3.485 3.960 -0.001 0.000 0.297 173 G C 1.212 176.190 174.900 0.131 0.000 1.273 173 G CA 1.228 46.409 45.100 0.135 0.000 0.974 173 G HN 0.449 nan 8.290 nan 0.000 0.552 174 S N -1.382 114.384 115.700 0.108 0.000 2.547 174 S HA 0.023 4.492 4.470 -0.001 0.000 0.235 174 S C 2.081 176.751 174.600 0.118 0.000 0.980 174 S CA 2.130 60.390 58.200 0.099 0.000 0.941 174 S CB -0.285 62.958 63.200 0.071 0.000 0.763 174 S HN 0.930 nan 8.310 nan 0.000 0.532 175 T N 1.664 116.318 114.554 0.166 0.000 2.915 175 T HA 0.109 4.459 4.350 -0.001 0.000 0.269 175 T C 0.604 175.385 174.700 0.136 0.000 1.071 175 T CA 0.720 62.907 62.100 0.145 0.000 1.132 175 T CB -0.187 68.841 68.868 0.267 0.000 0.878 175 T HN 0.263 nan 8.240 nan 0.000 0.479 176 V N 2.830 122.846 119.914 0.168 0.000 2.465 176 V HA 0.306 4.426 4.120 -0.001 0.000 0.279 176 V C 0.027 176.250 176.094 0.215 0.000 1.045 176 V CA -0.501 61.877 62.300 0.130 0.000 0.938 176 V CB 1.387 33.260 31.823 0.083 0.000 0.986 176 V HN 0.148 nan 8.190 nan 0.000 0.467 177 K N 3.151 123.665 120.400 0.190 0.000 2.258 177 K HA 0.365 4.685 4.320 -0.001 0.000 0.236 177 K C 0.642 177.311 176.600 0.116 0.000 1.008 177 K CA -0.910 55.484 56.287 0.178 0.000 0.869 177 K CB 0.881 33.398 32.500 0.028 0.000 1.171 177 K HN 0.450 nan 8.250 nan 0.000 0.447 178 N N 0.295 118.889 118.700 -0.177 0.000 2.550 178 N HA -0.120 4.619 4.740 -0.001 0.000 0.186 178 N C 0.667 176.082 175.510 -0.157 0.000 1.110 178 N CA 0.845 53.677 53.050 -0.362 0.000 0.912 178 N CB 0.139 38.252 38.487 -0.622 0.000 0.968 178 N HN 0.511 nan 8.380 nan 0.000 0.448 179 S N -1.261 114.373 115.700 -0.109 0.000 2.650 179 S HA 0.214 4.684 4.470 -0.001 0.000 0.219 179 S C 0.452 175.067 174.600 0.026 0.000 0.960 179 S CA -0.196 57.962 58.200 -0.070 0.000 0.925 179 S CB -0.227 62.895 63.200 -0.130 0.000 0.775 179 S HN 0.150 nan 8.310 nan 0.000 0.525 180 M N 0.970 120.587 119.600 0.027 0.000 2.662 180 M HA 0.549 5.028 4.480 -0.001 0.000 0.310 180 M C -1.300 175.038 176.300 0.063 0.000 1.204 180 M CA -0.789 54.538 55.300 0.044 0.000 0.891 180 M CB 2.515 35.118 32.600 0.006 0.000 1.732 180 M HN -0.124 nan 8.290 nan 0.000 0.467 181 V N 0.728 120.694 119.914 0.086 0.000 2.555 181 V HA 0.445 4.564 4.120 -0.001 0.000 0.302 181 V C -0.816 175.370 176.094 0.153 0.000 1.038 181 V CA -0.751 61.605 62.300 0.094 0.000 0.887 181 V CB 1.773 33.625 31.823 0.049 0.000 0.991 181 V HN 0.947 nan 8.190 nan 0.000 0.434 182 c N 3.699 122.363 118.600 0.106 0.000 2.376 182 c HA 0.960 5.529 4.570 -0.001 0.000 0.335 182 c C 0.454 174.632 174.090 0.148 0.000 1.229 182 c CA -0.483 55.927 56.329 0.136 0.000 1.867 182 c CB 0.662 43.238 42.510 0.111 0.000 2.319 182 c HN 1.056 nan 8.230 nan 0.000 0.515 183 A N 2.225 125.189 122.820 0.241 0.000 2.520 183 A HA 0.908 5.227 4.320 -0.001 0.000 0.298 183 A C 0.033 177.693 177.584 0.126 0.000 1.051 183 A CA 0.495 52.600 52.037 0.113 0.000 0.690 183 A CB 0.911 19.901 19.000 -0.016 0.000 1.281 183 A HN 2.422 nan 8.150 nan 0.000 0.402 184 G N 0.885 109.705 108.800 0.032 0.000 2.545 184 G HA2 0.443 4.403 3.960 -0.001 0.000 0.240 184 G HA3 0.443 4.403 3.960 -0.001 0.000 0.240 184 G C 1.379 176.332 174.900 0.088 0.000 1.172 184 G CA 1.380 46.502 45.100 0.038 0.000 0.949 184 G HN 2.883 nan 8.290 nan 0.000 0.574 185 G N -0.425 108.428 108.800 0.088 0.000 2.132 185 G HA2 0.002 3.962 3.960 -0.001 0.000 0.234 185 G HA3 0.002 3.962 3.960 -0.001 0.000 0.234 185 G C 0.785 175.704 174.900 0.032 0.000 0.989 185 G CA 1.427 46.573 45.100 0.076 0.000 0.676 185 G HN 2.210 nan 8.290 nan 0.000 0.522 186 D N -0.041 120.378 120.400 0.032 0.000 2.355 186 D HA 0.326 4.966 4.640 -0.001 0.000 0.218 186 D C 1.779 178.082 176.300 0.005 0.000 1.004 186 D CA 0.816 54.829 54.000 0.021 0.000 0.880 186 D CB -0.597 40.224 40.800 0.034 0.000 0.911 186 D HN 1.647 nan 8.370 nan 0.000 0.528 187 G N 0.886 109.685 108.800 -0.000 0.000 2.132 187 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.228 187 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.228 187 G C 0.050 174.954 174.900 0.007 0.000 1.000 187 G CA -0.153 44.942 45.100 -0.008 0.000 0.693 187 G HN 0.445 nan 8.290 nan 0.000 0.515 188 R N 0.225 120.751 120.500 0.043 0.000 2.466 188 R HA 0.193 4.532 4.340 -0.001 0.000 0.272 188 R C 0.876 177.205 176.300 0.049 0.000 0.924 188 R CA 1.722 57.852 56.100 0.050 0.000 1.107 188 R CB 0.013 30.348 30.300 0.058 0.000 0.853 188 R HN 1.273 nan 8.270 nan 0.000 0.430 189 S N 0.088 115.820 115.700 0.054 0.000 2.627 189 S HA 0.488 4.957 4.470 -0.001 0.000 0.268 189 S C -0.252 174.382 174.600 0.056 0.000 1.130 189 S CA -0.759 57.476 58.200 0.058 0.000 0.819 189 S CB 1.139 64.370 63.200 0.052 0.000 1.100 189 S HN 0.716 nan 8.310 nan 0.000 0.465 190 G N -0.720 108.107 108.800 0.045 0.000 2.616 190 G HA2 0.584 4.543 3.960 -0.001 0.000 0.268 190 G HA3 0.584 4.543 3.960 -0.001 0.000 0.268 190 G C -0.260 174.661 174.900 0.034 0.000 1.213 190 G CA -0.174 44.944 45.100 0.030 0.000 0.926 190 G HN 1.201 nan 8.290 nan 0.000 0.523 191 c N -1.568 117.062 118.600 0.051 0.000 3.336 191 c HA 0.530 5.100 4.570 -0.001 0.000 0.339 191 c C -0.707 173.437 174.090 0.090 0.000 1.468 191 c CA -0.721 55.648 56.329 0.066 0.000 1.287 191 c CB 1.134 43.684 42.510 0.067 0.000 1.682 191 c HN 0.805 nan 8.230 nan 0.000 0.451 192 Q N 0.788 120.646 119.800 0.096 0.000 2.286 192 Q HA 0.416 4.756 4.340 -0.001 0.000 0.290 192 Q C 1.012 177.111 176.000 0.166 0.000 1.049 192 Q CA 2.101 57.975 55.803 0.119 0.000 0.923 192 Q CB 0.199 29.000 28.738 0.105 0.000 1.183 192 Q HN 1.496 nan 8.270 nan 0.000 0.383 193 G N 2.388 111.310 108.800 0.203 0.000 2.213 193 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.226 193 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.226 193 G C 0.512 175.626 174.900 0.357 0.000 0.992 193 G CA 0.160 45.443 45.100 0.305 0.000 0.632 193 G HN 0.625 nan 8.290 nan 0.000 0.511 194 D N 0.844 121.381 120.400 0.229 0.000 2.327 194 D HA 0.196 4.836 4.640 -0.001 0.000 0.205 194 D C 1.440 177.829 176.300 0.149 0.000 0.989 194 D CA 0.701 54.815 54.000 0.190 0.000 0.873 194 D CB 0.089 40.955 40.800 0.110 0.000 0.955 194 D HN 0.344 nan 8.370 nan 0.000 0.515 195 S N -0.548 115.242 115.700 0.150 0.000 2.561 195 S HA 0.254 4.724 4.470 -0.001 0.000 0.294 195 S C 1.560 176.178 174.600 0.030 0.000 1.294 195 S CA 0.971 59.250 58.200 0.131 0.000 1.055 195 S CB 0.845 64.261 63.200 0.359 0.000 0.819 195 S HN 0.492 nan 8.310 nan 0.000 0.503 196 G N 2.116 110.887 108.800 -0.049 0.000 2.299 196 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.237 196 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.237 196 G C 0.482 175.383 174.900 0.002 0.000 1.027 196 G CA 0.109 45.161 45.100 -0.079 0.000 0.619 196 G HN 1.142 nan 8.290 nan 0.000 0.513 197 G N 1.275 110.107 108.800 0.053 0.000 2.621 197 G HA2 0.594 4.554 3.960 -0.001 0.000 0.271 197 G HA3 0.594 4.554 3.960 -0.001 0.000 0.271 197 G C -1.977 172.924 174.900 0.003 0.000 1.236 197 G CA -0.121 45.011 45.100 0.053 0.000 0.958 197 G HN 0.445 nan 8.290 nan 0.000 0.512 198 P HA 0.282 nan 4.420 nan 0.000 0.281 198 P C -1.078 175.984 177.300 -0.397 0.000 1.249 198 P CA -0.548 62.373 63.100 -0.298 0.000 0.810 198 P CB 1.951 33.308 31.700 -0.571 0.000 1.008 199 L N 4.169 125.145 121.223 -0.412 0.000 2.295 199 L HA 0.347 4.687 4.340 -0.001 0.000 0.281 199 L C -0.231 176.425 176.870 -0.358 0.000 1.018 199 L CA -0.408 54.133 54.840 -0.499 0.000 0.841 199 L CB -0.098 41.404 42.059 -0.929 0.000 1.218 199 L HN 0.348 nan 8.230 nan 0.000 0.424 200 H N 4.333 123.334 119.070 -0.115 0.000 2.552 200 H HA 0.383 4.939 4.556 -0.001 0.000 0.311 200 H C -0.782 174.696 175.328 0.251 0.000 1.071 200 H CA -0.556 55.560 56.048 0.113 0.000 1.307 200 H CB 1.106 30.928 29.762 0.100 0.000 1.416 200 H HN 0.562 nan 8.280 nan 0.000 0.464 201 c N 4.134 122.937 118.600 0.339 0.000 2.455 201 c HA 0.198 4.768 4.570 -0.001 0.000 0.320 201 c C 0.311 174.408 174.090 0.012 0.000 1.226 201 c CA -0.921 55.472 56.329 0.106 0.000 1.569 201 c CB 1.244 43.586 42.510 -0.281 0.000 2.200 201 c HN 0.640 nan 8.230 nan 0.000 0.491 202 L N 4.373 125.494 121.223 -0.169 0.000 2.315 202 L HA 0.631 4.971 4.340 -0.001 0.000 0.283 202 L C -0.543 176.197 176.870 -0.215 0.000 1.089 202 L CA 0.636 55.206 54.840 -0.451 0.000 0.833 202 L CB 0.398 42.112 42.059 -0.576 0.000 1.170 202 L HN 0.556 nan 8.230 nan 0.000 0.442 203 V N 5.520 125.347 119.914 -0.145 0.000 2.569 203 V HA 0.395 4.515 4.120 -0.001 0.000 0.301 203 V C -0.122 175.947 176.094 -0.040 0.000 1.044 203 V CA -0.982 61.278 62.300 -0.067 0.000 0.874 203 V CB 1.541 33.363 31.823 -0.001 0.000 1.002 203 V HN 0.803 nan 8.190 nan 0.000 0.424 204 N N 3.874 122.551 118.700 -0.038 0.000 2.727 204 N HA -0.225 4.515 4.740 -0.001 0.000 0.249 204 N C 1.231 176.722 175.510 -0.031 0.000 1.048 204 N CA 1.544 54.580 53.050 -0.024 0.000 0.714 204 N CB -0.922 37.562 38.487 -0.005 0.000 0.959 204 N HN 1.618 nan 8.380 nan 0.000 0.544 205 G N -0.890 107.875 108.800 -0.059 0.000 2.184 205 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.264 205 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.264 205 G C -0.174 174.688 174.900 -0.063 0.000 0.975 205 G CA 0.850 45.914 45.100 -0.059 0.000 0.642 205 G HN 0.712 nan 8.290 nan 0.000 0.536 206 Q N -0.466 119.297 119.800 -0.062 0.000 2.353 206 Q HA 0.607 4.946 4.340 -0.001 0.000 0.268 206 Q C -0.894 175.091 176.000 -0.025 0.000 1.045 206 Q CA -1.031 54.772 55.803 0.000 0.000 0.811 206 Q CB 1.215 29.979 28.738 0.044 0.000 1.305 206 Q HN 0.237 nan 8.270 nan 0.000 0.447 207 Y N 0.981 121.361 120.300 0.134 0.000 2.359 207 Y HA 0.441 4.991 4.550 -0.001 0.000 0.330 207 Y C 0.309 176.347 175.900 0.230 0.000 1.143 207 Y CA 0.354 58.585 58.100 0.218 0.000 1.318 207 Y CB 1.419 40.056 38.460 0.295 0.000 1.234 207 Y HN 0.644 nan 8.280 nan 0.000 0.522 208 A N 2.357 125.414 122.820 0.395 0.000 2.435 208 A HA 0.690 5.009 4.320 -0.001 0.000 0.304 208 A C -1.415 176.381 177.584 0.354 0.000 1.064 208 A CA -0.821 51.408 52.037 0.321 0.000 0.727 208 A CB 1.025 20.174 19.000 0.249 0.000 1.284 208 A HN 0.465 nan 8.150 nan 0.000 0.415 209 V N 3.705 123.725 119.914 0.178 0.000 2.370 209 V HA 0.129 4.248 4.120 -0.001 0.000 0.257 209 V C 0.922 177.010 176.094 -0.010 0.000 1.064 209 V CA 0.135 62.470 62.300 0.058 0.000 0.975 209 V CB -0.529 31.289 31.823 -0.009 0.000 1.067 209 V HN 1.012 nan 8.190 nan 0.000 0.485 210 H N 3.123 122.154 119.070 -0.066 0.000 2.562 210 H HA 0.240 4.796 4.556 -0.001 0.000 0.267 210 H C 1.108 176.379 175.328 -0.095 0.000 0.959 210 H CA 0.738 56.745 56.048 -0.068 0.000 1.204 210 H CB 1.308 31.020 29.762 -0.084 0.000 1.430 210 H HN 0.691 nan 8.280 nan 0.000 0.545 211 G N 0.313 109.072 108.800 -0.067 0.000 2.619 211 G HA2 0.445 4.405 3.960 -0.001 0.000 0.296 211 G HA3 0.445 4.405 3.960 -0.001 0.000 0.296 211 G C -1.374 173.543 174.900 0.030 0.000 1.334 211 G CA -0.365 44.709 45.100 -0.044 0.000 0.934 211 G HN -0.019 nan 8.290 nan 0.000 0.476 212 V N 1.280 121.269 119.914 0.126 0.000 2.350 212 V HA 0.320 4.439 4.120 -0.001 0.000 0.285 212 V C 0.462 176.656 176.094 0.166 0.000 1.014 212 V CA -0.653 61.699 62.300 0.086 0.000 0.831 212 V CB 1.202 33.009 31.823 -0.027 0.000 1.000 212 V HN 0.828 nan 8.190 nan 0.000 0.433 213 T N 3.528 118.206 114.554 0.207 0.000 2.866 213 T HA 0.026 4.375 4.350 -0.001 0.000 0.293 213 T C 1.049 175.700 174.700 -0.083 0.000 1.005 213 T CA 1.008 63.082 62.100 -0.043 0.000 1.162 213 T CB 0.845 69.713 68.868 0.000 0.000 0.968 213 T HN 0.832 nan 8.240 nan 0.000 0.530 214 S N 2.286 117.857 115.700 -0.214 0.000 3.039 214 S HA 0.461 4.931 4.470 -0.001 0.000 0.251 214 S C -0.195 174.493 174.600 0.147 0.000 1.064 214 S CA -0.400 57.851 58.200 0.084 0.000 0.822 214 S CB 0.248 63.478 63.200 0.051 0.000 0.802 214 S HN 0.688 nan 8.310 nan 0.000 0.519 215 F N 0.108 119.924 119.950 -0.222 0.000 2.713 215 F HA 0.725 5.252 4.527 -0.001 0.000 0.311 215 F C -0.195 175.508 175.800 -0.162 0.000 1.141 215 F CA -0.614 57.269 58.000 -0.196 0.000 0.939 215 F CB 1.111 39.985 39.000 -0.210 0.000 1.325 215 F HN 0.030 nan 8.300 nan 0.000 0.453 216 V N -0.573 119.489 119.914 0.247 0.000 5.598 216 V HA 0.591 4.711 4.120 -0.001 0.000 0.109 216 V C 0.860 177.281 176.094 0.545 0.000 0.868 216 V CA -0.332 62.160 62.300 0.320 0.000 1.370 216 V CB 0.471 32.393 31.823 0.166 0.000 2.450 216 V HN 0.844 nan 8.190 nan 0.000 0.366 217 R N -0.619 119.964 120.500 0.138 0.000 2.344 217 R HA 0.470 4.810 4.340 -0.001 0.000 0.209 217 R C 2.057 178.380 176.300 0.038 0.000 0.886 217 R CA 0.180 56.324 56.100 0.073 0.000 1.040 217 R CB 0.434 30.764 30.300 0.049 0.000 1.114 217 R HN 0.498 nan 8.270 nan 0.000 0.547 218 L N 0.303 121.537 121.223 0.018 0.000 2.141 218 L HA 0.022 4.361 4.340 -0.001 0.000 0.209 218 L C 0.622 177.495 176.870 0.004 0.000 1.094 218 L CA 1.207 56.043 54.840 -0.007 0.000 0.763 218 L CB 0.083 42.116 42.059 -0.044 0.000 0.908 218 L HN 0.308 nan 8.230 nan 0.000 0.437 219 G N -3.435 105.379 108.800 0.023 0.000 2.321 219 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.298 219 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.298 219 G C -0.513 174.416 174.900 0.048 0.000 1.385 219 G CA -0.334 44.784 45.100 0.030 0.000 0.856 219 G HN -0.125 nan 8.290 nan 0.000 0.584 220 c N 0.246 118.875 118.600 0.048 0.000 2.511 220 c HA 0.515 5.084 4.570 -0.001 0.000 0.300 220 c C 0.626 174.746 174.090 0.049 0.000 1.393 220 c CA 0.372 56.736 56.329 0.058 0.000 1.637 220 c CB -2.481 40.061 42.510 0.053 0.000 1.637 220 c HN 0.981 nan 8.230 nan 0.000 0.595 221 V N -0.550 119.355 119.914 -0.014 0.000 2.402 221 V HA -0.015 4.104 4.120 -0.001 0.000 0.262 221 V C -0.039 176.001 176.094 -0.090 0.000 1.828 221 V CA -0.579 61.685 62.300 -0.059 0.000 0.730 221 V CB -0.348 31.424 31.823 -0.085 0.000 1.288 221 V HN 0.312 nan 8.190 nan 0.000 0.484 222 T N 5.652 120.145 114.554 -0.102 0.000 2.928 222 T HA 0.364 4.714 4.350 -0.001 0.000 0.305 222 T C 0.946 175.504 174.700 -0.237 0.000 1.035 222 T CA 0.771 62.794 62.100 -0.129 0.000 1.145 222 T CB 0.167 68.968 68.868 -0.112 0.000 0.963 222 T HN 0.877 nan 8.240 nan 0.000 0.545 223 R N 0.256 120.575 120.500 -0.301 0.000 3.875 223 R HA -0.128 4.211 4.340 -0.001 0.000 0.321 223 R C -0.402 175.613 176.300 -0.475 0.000 1.196 223 R CA 0.767 56.497 56.100 -0.617 0.000 0.868 223 R CB -0.900 28.830 30.300 -0.951 0.000 1.333 223 R HN 0.356 nan 8.270 nan 0.000 0.522 224 K N 0.281 120.512 120.400 -0.281 0.000 2.762 224 K HA 0.256 4.575 4.320 -0.001 0.000 0.180 224 K C -2.499 174.187 176.600 0.145 0.000 1.067 224 K CA -1.743 54.340 56.287 -0.339 0.000 0.973 224 K CB 1.430 33.634 32.500 -0.493 0.000 1.290 224 K HN 0.008 nan 8.250 nan 0.000 0.604 225 P HA -0.007 nan 4.420 nan 0.000 0.269 225 P C -0.102 177.391 177.300 0.322 0.000 1.217 225 P CA 0.032 63.319 63.100 0.313 0.000 0.783 225 P CB 0.396 32.283 31.700 0.310 0.000 0.898 226 T N 0.833 115.460 114.554 0.122 0.000 2.940 226 T HA 0.203 4.553 4.350 -0.001 0.000 0.309 226 T C 0.296 174.753 174.700 -0.405 0.000 1.056 226 T CA -0.049 61.954 62.100 -0.160 0.000 1.137 226 T CB 0.081 68.817 68.868 -0.220 0.000 0.976 226 T HN 0.109 nan 8.240 nan 0.000 0.547 227 V N 3.797 123.188 119.914 -0.873 0.000 2.513 227 V HA 0.618 4.738 4.120 -0.001 0.000 0.299 227 V C -0.740 174.735 176.094 -1.031 0.000 1.035 227 V CA -0.791 60.915 62.300 -0.989 0.000 0.889 227 V CB 1.077 31.813 31.823 -1.812 0.000 0.988 227 V HN 0.726 nan 8.190 nan 0.000 0.440 228 F N 0.453 120.204 119.950 -0.332 0.000 2.563 228 F HA 0.522 5.048 4.527 -0.000 0.000 0.316 228 F C 0.693 176.412 175.800 -0.135 0.000 1.076 228 F CA -0.826 57.059 58.000 -0.191 0.000 0.921 228 F CB 1.735 40.660 39.000 -0.125 0.000 1.209 228 F HN 0.308 nan 8.300 nan 0.000 0.462 229 T N 1.770 116.364 114.554 0.066 0.000 2.888 229 T HA 0.113 4.462 4.350 -0.001 0.000 0.301 229 T C 0.254 175.008 174.700 0.089 0.000 1.001 229 T CA -0.310 61.805 62.100 0.026 0.000 1.147 229 T CB 0.178 68.974 68.868 -0.120 0.000 0.931 229 T HN 0.482 nan 8.240 nan 0.000 0.541 230 R N 3.692 124.275 120.500 0.138 0.000 2.291 230 R HA 0.187 4.527 4.340 -0.001 0.000 0.333 230 R C 1.013 177.429 176.300 0.193 0.000 1.082 230 R CA -0.274 55.906 56.100 0.133 0.000 0.948 230 R CB -0.109 30.247 30.300 0.093 0.000 1.009 230 R HN 0.524 nan 8.270 nan 0.000 0.460 231 V N 3.111 123.092 119.914 0.111 0.000 2.392 231 V HA -0.293 3.826 4.120 -0.001 0.000 0.249 231 V C 2.169 178.336 176.094 0.122 0.000 1.059 231 V CA 2.359 64.727 62.300 0.114 0.000 1.051 231 V CB -0.433 31.395 31.823 0.008 0.000 0.658 231 V HN 0.945 nan 8.190 nan 0.000 0.455 232 S N 0.580 116.296 115.700 0.027 0.000 2.507 232 S HA 0.012 4.481 4.470 -0.001 0.000 0.235 232 S C 1.821 176.422 174.600 0.001 0.000 0.988 232 S CA 0.988 59.184 58.200 -0.007 0.000 0.944 232 S CB -0.245 62.927 63.200 -0.048 0.000 0.762 232 S HN 0.572 nan 8.310 nan 0.000 0.526 233 A N -0.032 122.788 122.820 -0.000 0.000 2.123 233 A HA 0.307 4.627 4.320 -0.001 0.000 0.214 233 A C 1.139 178.510 177.584 -0.356 0.000 1.152 233 A CA 0.323 52.238 52.037 -0.204 0.000 0.728 233 A CB -0.471 18.332 19.000 -0.328 0.000 0.814 233 A HN 0.655 nan 8.150 nan 0.000 0.464 234 Y N -0.938 119.400 120.300 0.063 0.000 2.584 234 Y HA 0.254 4.803 4.550 -0.001 0.000 0.254 234 Y C 1.528 177.546 175.900 0.196 0.000 1.177 234 Y CA -0.820 57.380 58.100 0.167 0.000 1.216 234 Y CB 0.312 38.879 38.460 0.179 0.000 1.172 234 Y HN 0.129 nan 8.280 nan 0.000 0.529 235 I N -0.675 120.004 120.570 0.182 0.000 2.208 235 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 235 I C 2.134 178.309 176.117 0.097 0.000 1.097 235 I CA 1.355 62.722 61.300 0.113 0.000 1.363 235 I CB -1.132 36.894 38.000 0.043 0.000 1.051 235 I HN 0.145 nan 8.210 nan 0.000 0.413 236 S N -0.278 115.483 115.700 0.102 0.000 2.368 236 S HA -0.228 4.242 4.470 -0.001 0.000 0.225 236 S C 1.695 176.360 174.600 0.108 0.000 1.030 236 S CA 1.290 59.535 58.200 0.075 0.000 0.999 236 S CB -0.446 62.795 63.200 0.068 0.000 0.844 236 S HN 0.599 nan 8.310 nan 0.000 0.459 237 W N 2.270 123.600 121.300 0.051 0.000 2.333 237 W HA -0.119 4.541 4.660 -0.001 0.000 0.316 237 W C 1.700 178.221 176.519 0.002 0.000 1.215 237 W CA 1.218 58.605 57.345 0.069 0.000 1.278 237 W CB -0.589 29.025 29.460 0.257 0.000 1.154 237 W HN 0.199 nan 8.180 nan 0.000 0.486 238 I N 0.897 121.500 120.570 0.055 0.000 2.127 238 I HA -0.410 3.759 4.170 -0.001 0.000 0.241 238 I C 2.127 178.010 176.117 -0.389 0.000 1.075 238 I CA 2.244 63.383 61.300 -0.269 0.000 1.334 238 I CB -0.934 37.058 38.000 -0.014 0.000 1.040 238 I HN 0.126 nan 8.210 nan 0.000 0.405 239 N N 0.559 119.128 118.700 -0.219 0.000 2.166 239 N HA -0.178 4.561 4.740 -0.001 0.000 0.186 239 N C 1.534 176.885 175.510 -0.265 0.000 1.019 239 N CA 1.354 54.273 53.050 -0.219 0.000 0.856 239 N CB -0.250 38.168 38.487 -0.115 0.000 0.993 239 N HN 0.430 nan 8.380 nan 0.000 0.426 240 N N 0.172 118.711 118.700 -0.268 0.000 2.120 240 N HA -0.104 4.636 4.740 -0.001 0.000 0.188 240 N C 1.654 176.944 175.510 -0.367 0.000 1.024 240 N CA 0.738 53.632 53.050 -0.261 0.000 0.852 240 N CB 0.095 38.457 38.487 -0.208 0.000 1.003 240 N HN -0.012 nan 8.380 nan 0.000 0.424 241 V N 1.558 121.108 119.914 -0.606 0.000 2.307 241 V HA -0.187 3.933 4.120 -0.001 0.000 0.245 241 V C 2.064 177.796 176.094 -0.603 0.000 1.045 241 V CA 1.419 63.328 62.300 -0.651 0.000 1.024 241 V CB -0.418 30.804 31.823 -1.003 0.000 0.651 241 V HN 0.297 nan 8.190 nan 0.000 0.449 242 I N 0.483 120.610 120.570 -0.740 0.000 2.394 242 I HA -0.194 3.976 4.170 -0.001 0.000 0.251 242 I C 2.546 178.501 176.117 -0.270 0.000 1.136 242 I CA 1.380 62.236 61.300 -0.740 0.000 1.425 242 I CB -0.466 37.064 38.000 -0.783 0.000 1.079 242 I HN 0.280 nan 8.210 nan 0.000 0.425 243 A N 0.338 123.023 122.820 -0.225 0.000 2.014 243 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 243 A C 2.360 179.901 177.584 -0.072 0.000 1.163 243 A CA 1.639 53.609 52.037 -0.113 0.000 0.652 243 A CB -0.475 18.459 19.000 -0.109 0.000 0.808 243 A HN 0.496 nan 8.150 nan 0.000 0.449 244 S N -0.748 114.894 115.700 -0.097 0.000 2.548 244 S HA 0.142 4.612 4.470 -0.001 0.000 0.215 244 S C 0.627 175.232 174.600 0.010 0.000 0.976 244 S CA -0.409 57.761 58.200 -0.050 0.000 0.908 244 S CB -0.092 63.061 63.200 -0.079 0.000 0.781 244 S HN 0.522 nan 8.310 nan 0.000 0.519 245 N N 0.000 118.738 118.700 0.064 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.175 53.050 0.207 0.000 0.885 245 N CB 0.000 38.737 38.487 0.416 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667