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 2bda_1_A 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 0.000 176.120 176.094 0.043 0.000 1.182 16 V CA 0.000 62.324 62.300 0.041 0.000 1.235 16 V CB 0.000 31.834 31.823 0.018 0.000 1.184 17 V N 3.086 123.028 119.914 0.048 0.000 2.546 17 V HA 0.714 4.833 4.120 -0.001 0.000 0.284 17 V C 1.358 177.481 176.094 0.048 0.000 1.050 17 V CA 0.826 63.153 62.300 0.045 0.000 0.981 17 V CB 1.149 32.998 31.823 0.043 0.000 0.990 17 V HN 1.645 nan 8.190 nan 0.000 0.474 18 G N 3.254 112.082 108.800 0.047 0.000 2.198 18 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.260 18 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.260 18 G C 0.457 175.397 174.900 0.067 0.000 1.025 18 G CA 0.127 45.259 45.100 0.053 0.000 0.769 18 G HN 1.338 nan 8.290 nan 0.000 0.507 19 G N -1.180 107.658 108.800 0.063 0.000 2.537 19 G HA2 0.899 4.858 3.960 -0.001 0.000 0.297 19 G HA3 0.899 4.858 3.960 -0.001 0.000 0.297 19 G C 0.190 175.134 174.900 0.075 0.000 1.310 19 G CA 0.556 45.702 45.100 0.076 0.000 1.027 19 G HN 1.406 nan 8.290 nan 0.000 0.505 20 T N -2.775 111.830 114.554 0.085 0.000 2.906 20 T HA 0.534 4.884 4.350 -0.001 0.000 0.295 20 T C -0.508 174.231 174.700 0.065 0.000 1.075 20 T CA -0.730 61.415 62.100 0.076 0.000 1.005 20 T CB 2.199 71.123 68.868 0.092 0.000 1.136 20 T HN 0.591 nan 8.240 nan 0.000 0.498 21 E N 0.966 121.203 120.200 0.061 0.000 2.366 21 E HA 0.435 4.784 4.350 -0.001 0.000 0.266 21 E C 0.336 176.998 176.600 0.104 0.000 1.015 21 E CA -0.660 55.782 56.400 0.071 0.000 0.906 21 E CB 0.371 30.125 29.700 0.090 0.000 0.979 21 E HN 0.870 nan 8.360 nan 0.000 0.443 22 A N 3.792 126.692 122.820 0.134 0.000 2.462 22 A HA 0.032 4.351 4.320 -0.001 0.000 0.243 22 A C 0.141 177.816 177.584 0.152 0.000 1.076 22 A CA -0.255 51.892 52.037 0.184 0.000 0.773 22 A CB 0.954 20.138 19.000 0.307 0.000 1.010 22 A HN 0.665 nan 8.150 nan 0.000 0.493 23 Q N 1.238 121.032 119.800 -0.010 0.000 2.364 23 Q HA 0.073 4.412 4.340 -0.001 0.000 0.267 23 Q C 1.513 177.428 176.000 -0.142 0.000 0.999 23 Q CA 0.658 56.399 55.803 -0.104 0.000 0.886 23 Q CB 0.521 29.159 28.738 -0.167 0.000 1.243 23 Q HN 0.841 nan 8.270 nan 0.000 0.415 24 R N 1.732 122.071 120.500 -0.268 0.000 2.153 24 R HA -0.226 4.114 4.340 -0.001 0.000 0.252 24 R C 0.991 177.308 176.300 0.029 0.000 1.158 24 R CA 2.353 58.305 56.100 -0.247 0.000 0.975 24 R CB -0.032 30.157 30.300 -0.186 0.000 0.871 24 R HN 0.865 nan 8.270 nan 0.000 0.450 25 N N -1.450 117.208 118.700 -0.070 0.000 2.234 25 N HA 0.060 4.800 4.740 -0.001 0.000 0.227 25 N C 0.453 175.790 175.510 -0.288 0.000 1.151 25 N CA -0.060 52.898 53.050 -0.152 0.000 0.865 25 N CB 0.704 39.032 38.487 -0.265 0.000 1.066 25 N HN -0.090 nan 8.380 nan 0.000 0.515 26 S N -0.391 115.058 115.700 -0.417 0.000 2.371 26 S HA 0.038 4.508 4.470 -0.001 0.000 0.224 26 S C -0.247 173.762 174.600 -0.986 0.000 1.029 26 S CA 0.706 58.363 58.200 -0.905 0.000 0.978 26 S CB -0.167 62.203 63.200 -1.383 0.000 0.833 26 S HN 0.624 nan 8.310 nan 0.000 0.466 27 W N 1.692 122.879 121.300 -0.188 0.000 1.950 27 W HA 0.376 5.036 4.660 -0.001 0.000 0.289 27 W C -2.278 174.223 176.519 -0.029 0.000 0.883 27 W CA -1.570 55.657 57.345 -0.197 0.000 2.031 27 W CB 0.564 29.869 29.460 -0.259 0.000 2.266 27 W HN 0.104 nan 8.180 nan 0.000 0.400 28 P HA -0.139 nan 4.420 nan 0.000 0.233 28 P C 1.513 178.909 177.300 0.160 0.000 1.167 28 P CA 1.344 64.519 63.100 0.125 0.000 0.770 28 P CB 0.228 31.946 31.700 0.030 0.000 0.837 29 S N -1.740 114.078 115.700 0.196 0.000 2.527 29 S HA -0.040 4.429 4.470 -0.001 0.000 0.222 29 S C 1.121 175.852 174.600 0.218 0.000 0.985 29 S CA -0.218 58.100 58.200 0.196 0.000 0.921 29 S CB -0.792 62.530 63.200 0.203 0.000 0.772 29 S HN 0.077 nan 8.310 nan 0.000 0.529 30 Q N 1.816 121.773 119.800 0.261 0.000 2.311 30 Q HA 0.478 4.817 4.340 -0.001 0.000 0.272 30 Q C -0.393 175.782 176.000 0.292 0.000 1.012 30 Q CA -0.243 55.712 55.803 0.252 0.000 0.891 30 Q CB 0.381 29.243 28.738 0.206 0.000 1.201 30 Q HN 0.624 nan 8.270 nan 0.000 0.391 31 I N -0.180 120.569 120.570 0.298 0.000 2.957 31 I HA 0.671 4.840 4.170 -0.001 0.000 0.310 31 I C -0.717 175.639 176.117 0.399 0.000 1.063 31 I CA -0.775 60.697 61.300 0.286 0.000 1.033 31 I CB 2.419 40.509 38.000 0.149 0.000 1.230 31 I HN 0.456 nan 8.210 nan 0.000 0.447 32 S N 3.804 119.628 115.700 0.208 0.000 2.433 32 S HA 0.674 5.144 4.470 -0.001 0.000 0.310 32 S C -0.860 173.748 174.600 0.013 0.000 1.097 32 S CA -0.576 57.688 58.200 0.107 0.000 1.103 32 S CB 0.617 63.646 63.200 -0.286 0.000 0.992 32 S HN 0.736 nan 8.310 nan 0.000 0.469 33 L N 5.743 126.950 121.223 -0.027 0.000 2.264 33 L HA 0.572 4.912 4.340 -0.001 0.000 0.289 33 L C -0.485 176.346 176.870 -0.066 0.000 1.044 33 L CA 0.416 55.235 54.840 -0.037 0.000 0.807 33 L CB 1.071 43.115 42.059 -0.026 0.000 1.192 33 L HN 0.772 nan 8.230 nan 0.000 0.425 34 Q N 4.010 123.832 119.800 0.037 0.000 2.433 34 Q HA 0.498 4.837 4.340 -0.001 0.000 0.279 34 Q C -1.577 174.633 176.000 0.349 0.000 1.105 34 Q CA -0.736 55.141 55.803 0.123 0.000 0.815 34 Q CB 2.592 31.396 28.738 0.111 0.000 1.403 34 Q HN 0.692 nan 8.270 nan 0.000 0.435 35 Y N -2.333 118.130 120.300 0.271 0.000 2.686 35 Y HA 0.434 4.983 4.550 -0.002 0.000 0.330 35 Y C 1.088 177.013 175.900 0.042 0.000 1.082 35 Y CA -0.763 57.475 58.100 0.229 0.000 1.158 35 Y CB 0.473 38.977 38.460 0.074 0.000 1.333 35 Y HN 0.654 nan 8.280 nan 0.000 0.519 36 S N -0.569 115.038 115.700 -0.156 0.000 2.592 36 S HA -0.069 4.400 4.470 -0.001 0.000 0.256 36 S C 0.280 174.774 174.600 -0.177 0.000 0.974 36 S CA 0.576 58.686 58.200 -0.150 0.000 0.963 36 S CB -1.820 61.332 63.200 -0.081 0.000 0.750 36 S HN 0.835 nan 8.310 nan 0.000 0.538 37 S N -1.256 114.300 115.700 -0.241 0.000 2.806 37 S HA 0.814 5.283 4.470 -0.001 0.000 0.315 37 S C -1.164 173.193 174.600 -0.405 0.000 1.127 37 S CA -1.229 56.855 58.200 -0.193 0.000 0.918 37 S CB 0.341 63.490 63.200 -0.086 0.000 1.240 37 S HN 0.482 nan 8.310 nan 0.000 0.552 38 W N -0.334 120.877 121.300 -0.148 0.000 2.819 38 W HA 0.739 5.400 4.660 0.001 0.000 0.337 38 W C -0.443 175.918 176.519 -0.264 0.000 1.077 38 W CA -0.569 56.656 57.345 -0.200 0.000 1.226 38 W CB 2.240 31.620 29.460 -0.133 0.000 1.419 38 W HN 0.975 nan 8.180 nan 0.000 0.502 39 A N 1.775 124.451 122.820 -0.240 0.000 2.356 39 A HA 0.457 4.776 4.320 -0.001 0.000 0.310 39 A C -1.392 176.090 177.584 -0.169 0.000 1.075 39 A CA -0.823 51.039 52.037 -0.292 0.000 0.746 39 A CB 0.500 19.165 19.000 -0.557 0.000 1.221 39 A HN 0.771 nan 8.150 nan 0.000 0.443 40 H N 1.322 120.334 119.070 -0.097 0.000 2.964 40 H HA 0.308 4.863 4.556 -0.001 0.000 0.328 40 H C 0.976 176.359 175.328 0.091 0.000 1.030 40 H CA 1.786 57.814 56.048 -0.033 0.000 1.445 40 H CB 1.060 30.760 29.762 -0.103 0.000 1.449 40 H HN 0.590 nan 8.280 nan 0.000 0.581 41 T N 2.927 117.289 114.554 -0.320 0.000 2.989 41 T HA 0.242 4.592 4.350 -0.001 0.000 0.250 41 T C -0.294 174.277 174.700 -0.215 0.000 0.981 41 T CA 0.546 62.609 62.100 -0.062 0.000 0.980 41 T CB 0.186 69.184 68.868 0.216 0.000 1.133 41 T HN 0.615 nan 8.240 nan 0.000 0.489 42 c N -0.032 118.286 118.600 -0.470 0.000 3.318 42 c HA 0.799 5.368 4.570 -0.001 0.000 0.322 42 c C 0.696 174.743 174.090 -0.071 0.000 1.398 42 c CA -1.015 55.216 56.329 -0.162 0.000 1.339 42 c CB 1.222 43.673 42.510 -0.098 0.000 1.668 42 c HN 0.557 nan 8.230 nan 0.000 0.462 43 G N -0.342 108.543 108.800 0.142 0.000 2.531 43 G HA2 0.782 4.742 3.960 -0.001 0.000 0.313 43 G HA3 0.782 4.742 3.960 -0.001 0.000 0.313 43 G C -0.270 174.703 174.900 0.122 0.000 1.238 43 G CA 0.253 45.498 45.100 0.241 0.000 0.994 43 G HN 1.401 nan 8.290 nan 0.000 0.493 44 G N -2.075 106.811 108.800 0.143 0.000 2.548 44 G HA2 0.546 4.505 3.960 -0.001 0.000 0.301 44 G HA3 0.546 4.505 3.960 -0.001 0.000 0.301 44 G C -1.398 173.568 174.900 0.110 0.000 1.349 44 G CA -0.382 44.774 45.100 0.093 0.000 0.792 44 G HN 0.700 nan 8.290 nan 0.000 0.481 45 T N 0.740 115.350 114.554 0.093 0.000 2.841 45 T HA 0.452 4.801 4.350 -0.001 0.000 0.285 45 T C -0.584 174.184 174.700 0.114 0.000 0.991 45 T CA -0.329 61.834 62.100 0.104 0.000 0.966 45 T CB 1.611 70.522 68.868 0.071 0.000 0.962 45 T HN 0.550 nan 8.240 nan 0.000 0.438 46 L N 5.609 126.906 121.223 0.124 0.000 2.418 46 L HA 0.392 4.731 4.340 -0.001 0.000 0.274 46 L C 0.892 177.833 176.870 0.118 0.000 1.135 46 L CA 0.301 55.213 54.840 0.120 0.000 0.870 46 L CB -0.085 42.040 42.059 0.109 0.000 1.154 46 L HN 0.787 nan 8.230 nan 0.000 0.462 47 I N 0.842 121.491 120.570 0.130 0.000 4.139 47 I HA 0.391 4.561 4.170 -0.001 0.000 0.320 47 I C 0.461 176.645 176.117 0.111 0.000 1.290 47 I CA -0.190 61.174 61.300 0.107 0.000 1.253 47 I CB 0.038 38.086 38.000 0.080 0.000 1.122 47 I HN 0.401 nan 8.210 nan 0.000 0.421 48 R N 1.089 121.691 120.500 0.170 0.000 2.855 48 R HA 0.390 4.730 4.340 -0.001 0.000 0.266 48 R C 0.166 176.554 176.300 0.147 0.000 1.034 48 R CA -0.642 55.564 56.100 0.176 0.000 0.944 48 R CB 0.930 31.406 30.300 0.293 0.000 1.219 48 R HN 0.064 nan 8.270 nan 0.000 0.474 49 Q N 0.872 120.735 119.800 0.105 0.000 2.297 49 Q HA -0.159 4.181 4.340 -0.001 0.000 0.208 49 Q C 0.626 176.644 176.000 0.029 0.000 0.981 49 Q CA 1.754 57.592 55.803 0.059 0.000 0.876 49 Q CB 0.102 28.864 28.738 0.040 0.000 0.921 49 Q HN 0.444 nan 8.270 nan 0.000 0.446 50 N N -2.056 116.661 118.700 0.030 0.000 2.241 50 N HA 0.032 4.772 4.740 -0.001 0.000 0.238 50 N C -1.334 174.004 175.510 -0.286 0.000 1.244 50 N CA -0.153 52.821 53.050 -0.127 0.000 0.880 50 N CB 0.022 38.392 38.487 -0.195 0.000 1.179 50 N HN 0.043 nan 8.380 nan 0.000 0.513 51 W N 0.233 121.533 121.300 -0.000 0.000 2.998 51 W HA 0.640 5.300 4.660 -0.001 0.000 0.335 51 W C -0.876 175.650 176.519 0.011 0.000 1.110 51 W CA -0.770 56.574 57.345 -0.001 0.000 1.230 51 W CB 2.023 31.475 29.460 -0.014 0.000 1.405 51 W HN -0.323 nan 8.180 nan 0.000 0.493 52 V N 4.391 124.474 119.914 0.282 0.000 2.604 52 V HA 0.442 4.561 4.120 -0.001 0.000 0.305 52 V C -0.209 176.001 176.094 0.192 0.000 1.043 52 V CA -1.146 61.265 62.300 0.185 0.000 0.888 52 V CB 1.785 33.677 31.823 0.114 0.000 0.995 52 V HN 0.607 nan 8.190 nan 0.000 0.429 53 M N 4.303 123.987 119.600 0.139 0.000 2.157 53 M HA 0.599 5.079 4.480 -0.001 0.000 0.354 53 M C -0.307 176.033 176.300 0.066 0.000 1.170 53 M CA 0.448 55.816 55.300 0.113 0.000 1.060 53 M CB 1.389 34.043 32.600 0.089 0.000 1.615 53 M HN 0.837 nan 8.290 nan 0.000 0.460 54 T N 2.734 117.309 114.554 0.035 0.000 2.618 54 T HA 0.820 5.169 4.350 -0.001 0.000 0.286 54 T C -1.446 173.183 174.700 -0.119 0.000 1.027 54 T CA -0.444 61.637 62.100 -0.031 0.000 1.063 54 T CB 1.387 70.238 68.868 -0.029 0.000 1.440 54 T HN 0.810 nan 8.240 nan 0.000 0.505 55 A N 0.443 123.130 122.820 -0.222 0.000 2.310 55 A HA 0.722 5.041 4.320 -0.001 0.000 0.299 55 A C 1.479 178.781 177.584 -0.469 0.000 1.147 55 A CA 0.223 52.036 52.037 -0.375 0.000 0.818 55 A CB 0.311 19.011 19.000 -0.501 0.000 1.096 55 A HN 1.163 nan 8.150 nan 0.000 0.495 56 A N 1.196 123.636 122.820 -0.634 0.000 1.940 56 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 56 A C 1.792 178.964 177.584 -0.687 0.000 1.176 56 A CA 1.886 53.459 52.037 -0.774 0.000 0.631 56 A CB -1.058 17.076 19.000 -1.444 0.000 0.814 56 A HN 1.097 nan 8.150 nan 0.000 0.446 57 H N -1.993 116.660 119.070 -0.695 0.000 2.521 57 H HA -0.056 4.500 4.556 -0.001 0.000 0.286 57 H C 1.746 177.040 175.328 -0.057 0.000 1.034 57 H CA 1.281 57.230 56.048 -0.166 0.000 1.278 57 H CB -0.716 29.073 29.762 0.043 0.000 1.386 57 H HN 0.423 nan 8.280 nan 0.000 0.567 58 c N 1.510 119.850 118.600 -0.434 0.000 2.456 58 c HA 0.010 4.579 4.570 -0.001 0.000 0.279 58 c C 2.221 176.258 174.090 -0.089 0.000 1.427 58 c CA 0.790 56.972 56.329 -0.245 0.000 1.778 58 c CB -0.613 41.733 42.510 -0.273 0.000 1.842 58 c HN 0.688 nan 8.230 nan 0.000 0.531 59 V N -3.667 116.204 119.914 -0.070 0.000 2.991 59 V HA 0.311 4.431 4.120 -0.001 0.000 0.355 59 V C 0.712 176.835 176.094 0.048 0.000 1.384 59 V CA 0.267 62.563 62.300 -0.007 0.000 1.171 59 V CB -0.486 31.336 31.823 -0.002 0.000 1.190 59 V HN 0.127 nan 8.190 nan 0.000 0.540 60 D N 2.300 122.754 120.400 0.089 0.000 2.144 60 D HA 0.047 4.686 4.640 -0.001 0.000 0.200 60 D C 1.535 177.888 176.300 0.089 0.000 0.978 60 D CA 1.730 55.825 54.000 0.159 0.000 0.833 60 D CB 0.171 41.115 40.800 0.240 0.000 0.961 60 D HN 0.741 nan 8.370 nan 0.000 0.470 61 R N 1.070 121.594 120.500 0.039 0.000 2.531 61 R HA 0.256 4.596 4.340 -0.001 0.000 0.273 61 R C 0.284 176.584 176.300 0.000 0.000 1.070 61 R CA -0.338 55.762 56.100 0.000 0.000 1.112 61 R CB -0.328 29.937 30.300 -0.059 0.000 1.049 61 R HN -0.103 nan 8.270 nan 0.000 0.508 62 E N 1.383 121.582 120.200 -0.002 0.000 2.346 62 E HA 0.241 4.591 4.350 -0.001 0.000 0.317 62 E C -0.768 175.832 176.600 0.000 0.000 1.404 62 E CA 0.169 56.575 56.400 0.009 0.000 1.534 62 E CB -0.725 28.980 29.700 0.009 0.000 1.309 62 E HN 0.516 nan 8.360 nan 0.000 0.499 63 L N -0.069 121.155 121.223 0.002 0.000 2.332 63 L HA 0.510 4.849 4.340 -0.001 0.000 0.269 63 L C 0.700 177.610 176.870 0.066 0.000 1.016 63 L CA -0.981 53.865 54.840 0.011 0.000 0.809 63 L CB 1.809 43.847 42.059 -0.034 0.000 1.280 63 L HN 0.063 nan 8.230 nan 0.000 0.447 64 T N 0.654 115.260 114.554 0.087 0.000 2.847 64 T HA 0.644 4.993 4.350 -0.001 0.000 0.279 64 T C -0.377 174.491 174.700 0.281 0.000 0.984 64 T CA -0.507 61.675 62.100 0.137 0.000 0.988 64 T CB 1.205 70.121 68.868 0.080 0.000 1.040 64 T HN 0.710 nan 8.240 nan 0.000 0.528 65 R N -1.474 119.114 120.500 0.147 0.000 2.728 65 R HA 0.653 4.992 4.340 -0.001 0.000 0.274 65 R C -2.393 173.851 176.300 -0.093 0.000 1.032 65 R CA -0.934 55.090 56.100 -0.126 0.000 0.866 65 R CB 0.619 30.561 30.300 -0.596 0.000 1.263 65 R HN 0.377 nan 8.270 nan 0.000 0.475 66 V N 1.605 121.457 119.914 -0.102 0.000 2.555 66 V HA 0.509 4.628 4.120 -0.001 0.000 0.302 66 V C -0.597 175.427 176.094 -0.117 0.000 1.038 66 V CA -0.736 61.522 62.300 -0.071 0.000 0.887 66 V CB 1.968 33.769 31.823 -0.036 0.000 0.991 66 V HN 0.542 nan 8.190 nan 0.000 0.434 67 V N 5.589 125.427 119.914 -0.126 0.000 2.384 67 V HA 0.520 4.640 4.120 -0.001 0.000 0.287 67 V C -0.023 175.990 176.094 -0.136 0.000 1.020 67 V CA -0.634 61.529 62.300 -0.228 0.000 0.850 67 V CB 1.564 33.206 31.823 -0.301 0.000 0.987 67 V HN 0.725 nan 8.190 nan 0.000 0.436 68 V N 1.732 121.558 119.914 -0.147 0.000 2.834 68 V HA 0.980 5.099 4.120 -0.001 0.000 0.313 68 V C 1.010 177.073 176.094 -0.052 0.000 1.060 68 V CA 0.140 62.419 62.300 -0.035 0.000 0.989 68 V CB 1.064 32.884 31.823 -0.006 0.000 1.041 68 V HN 1.567 nan 8.190 nan 0.000 0.459 69 G N 1.317 110.156 108.800 0.064 0.000 2.198 69 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.260 69 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.260 69 G C -0.062 174.865 174.900 0.045 0.000 1.025 69 G CA 0.628 45.777 45.100 0.082 0.000 0.769 69 G HN 1.411 nan 8.290 nan 0.000 0.507 70 E N -0.964 119.311 120.200 0.125 0.000 2.249 70 E HA 0.656 5.005 4.350 -0.001 0.000 0.280 70 E C 0.768 177.628 176.600 0.433 0.000 1.016 70 E CA -0.677 55.808 56.400 0.141 0.000 0.830 70 E CB 0.862 30.545 29.700 -0.028 0.000 1.081 70 E HN 0.408 nan 8.360 nan 0.000 0.395 71 H N 2.704 121.925 119.070 0.252 0.000 2.176 71 H HA 0.342 4.897 4.556 -0.001 0.000 0.228 71 H C -0.511 175.068 175.328 0.418 0.000 0.879 71 H CA 0.057 56.312 56.048 0.345 0.000 1.027 71 H CB 0.553 30.408 29.762 0.155 0.000 1.356 71 H HN 0.390 nan 8.280 nan 0.000 0.425 72 N N 1.132 119.925 118.700 0.154 0.000 2.443 72 N HA 0.109 4.849 4.740 -0.001 0.000 0.269 72 N C 0.460 175.958 175.510 -0.019 0.000 0.985 72 N CA -0.113 52.975 53.050 0.064 0.000 0.921 72 N CB 1.306 39.840 38.487 0.079 0.000 1.195 72 N HN 0.372 nan 8.380 nan 0.000 0.492 73 L N 2.450 123.599 121.223 -0.122 0.000 2.275 73 L HA -0.006 4.333 4.340 -0.001 0.000 0.215 73 L C 1.212 178.027 176.870 -0.093 0.000 1.119 73 L CA 0.802 55.502 54.840 -0.233 0.000 0.790 73 L CB -0.040 41.804 42.059 -0.357 0.000 0.919 73 L HN 0.525 nan 8.230 nan 0.000 0.443 74 N N -0.398 118.278 118.700 -0.039 0.000 2.205 74 N HA 0.047 4.786 4.740 -0.001 0.000 0.201 74 N C 0.061 175.574 175.510 0.006 0.000 1.128 74 N CA 0.041 53.083 53.050 -0.012 0.000 0.867 74 N CB 0.871 39.356 38.487 -0.003 0.000 0.996 74 N HN 0.497 nan 8.380 nan 0.000 0.503 75 Q N -0.097 119.711 119.800 0.014 0.000 2.511 75 Q HA 0.284 4.623 4.340 -0.001 0.000 0.289 75 Q C -1.673 174.346 176.000 0.032 0.000 1.021 75 Q CA -0.888 54.930 55.803 0.024 0.000 0.785 75 Q CB 1.167 29.923 28.738 0.029 0.000 1.472 75 Q HN -0.216 nan 8.270 nan 0.000 0.411 76 N N 1.182 119.899 118.700 0.029 0.000 2.442 76 N HA 0.134 4.873 4.740 -0.001 0.000 0.265 76 N C -0.347 175.173 175.510 0.017 0.000 1.138 76 N CA 0.071 53.139 53.050 0.030 0.000 0.956 76 N CB 0.621 39.123 38.487 0.024 0.000 1.067 76 N HN 0.615 nan 8.380 nan 0.000 0.474 77 N N 2.678 121.381 118.700 0.005 0.000 2.392 77 N HA 0.075 4.814 4.740 -0.001 0.000 0.177 77 N C 0.671 176.128 175.510 -0.089 0.000 1.066 77 N CA 0.779 53.810 53.050 -0.030 0.000 0.895 77 N CB 0.173 38.646 38.487 -0.023 0.000 0.988 77 N HN 0.785 nan 8.380 nan 0.000 0.457 78 G N 0.839 109.601 108.800 -0.065 0.000 2.148 78 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.254 78 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.254 78 G C 0.758 175.582 174.900 -0.126 0.000 0.981 78 G CA 1.265 46.322 45.100 -0.073 0.000 0.670 78 G HN 0.490 nan 8.290 nan 0.000 0.528 79 T N -3.074 111.377 114.554 -0.171 0.000 3.087 79 T HA 0.447 4.797 4.350 -0.001 0.000 0.283 79 T C 0.357 174.964 174.700 -0.153 0.000 0.956 79 T CA 0.569 62.531 62.100 -0.231 0.000 0.894 79 T CB 0.834 69.371 68.868 -0.553 0.000 1.160 79 T HN 0.329 nan 8.240 nan 0.000 0.532 80 E N 1.904 122.004 120.200 -0.167 0.000 2.366 80 E HA 0.537 4.886 4.350 -0.001 0.000 0.266 80 E C -0.375 176.021 176.600 -0.340 0.000 1.051 80 E CA -0.116 56.093 56.400 -0.319 0.000 0.884 80 E CB 0.687 30.086 29.700 -0.502 0.000 1.006 80 E HN 0.445 nan 8.360 nan 0.000 0.417 81 Q N 1.405 120.963 119.800 -0.405 0.000 2.356 81 Q HA 0.427 4.766 4.340 -0.001 0.000 0.270 81 Q C -1.356 174.393 176.000 -0.418 0.000 1.058 81 Q CA -0.740 54.897 55.803 -0.276 0.000 0.802 81 Q CB 1.665 30.334 28.738 -0.114 0.000 1.303 81 Q HN 0.495 nan 8.270 nan 0.000 0.444 82 Y N 0.446 120.680 120.300 -0.110 0.000 2.364 82 Y HA 0.651 5.201 4.550 -0.001 0.000 0.340 82 Y C -0.394 175.409 175.900 -0.162 0.000 0.975 82 Y CA -0.920 57.074 58.100 -0.177 0.000 1.089 82 Y CB 1.855 40.170 38.460 -0.242 0.000 1.192 82 Y HN 0.349 nan 8.280 nan 0.000 0.454 83 V N 2.530 122.415 119.914 -0.049 0.000 2.888 83 V HA 0.833 4.952 4.120 -0.001 0.000 0.309 83 V C -0.095 175.951 176.094 -0.079 0.000 1.114 83 V CA -0.530 61.736 62.300 -0.058 0.000 0.940 83 V CB 1.945 33.735 31.823 -0.055 0.000 1.021 83 V HN 0.903 nan 8.190 nan 0.000 0.426 84 G N 3.588 112.353 108.800 -0.057 0.000 2.599 84 G HA2 0.505 4.464 3.960 -0.001 0.000 0.264 84 G HA3 0.505 4.464 3.960 -0.001 0.000 0.264 84 G C -0.694 174.185 174.900 -0.035 0.000 1.200 84 G CA -0.394 44.687 45.100 -0.033 0.000 0.896 84 G HN 0.884 nan 8.290 nan 0.000 0.536 85 V N 0.690 120.600 119.914 -0.007 0.000 2.370 85 V HA 0.196 4.316 4.120 -0.001 0.000 0.279 85 V C 1.047 177.122 176.094 -0.032 0.000 1.029 85 V CA -0.176 62.110 62.300 -0.025 0.000 0.870 85 V CB 1.183 33.013 31.823 0.010 0.000 0.984 85 V HN 0.991 nan 8.190 nan 0.000 0.451 86 Q N 3.941 123.691 119.800 -0.083 0.000 2.204 86 Q HA 0.171 4.510 4.340 -0.001 0.000 0.198 86 Q C 0.738 176.700 176.000 -0.064 0.000 0.946 86 Q CA 0.921 56.678 55.803 -0.078 0.000 0.859 86 Q CB 0.505 29.167 28.738 -0.126 0.000 0.946 86 Q HN 0.658 nan 8.270 nan 0.000 0.474 87 K N 0.249 120.598 120.400 -0.085 0.000 2.525 87 K HA 0.404 4.723 4.320 -0.001 0.000 0.254 87 K C -1.754 174.859 176.600 0.021 0.000 0.934 87 K CA -0.458 55.812 56.287 -0.029 0.000 0.802 87 K CB 1.511 33.987 32.500 -0.041 0.000 1.295 87 K HN 0.039 nan 8.250 nan 0.000 0.433 88 I N 4.240 124.853 120.570 0.071 0.000 2.382 88 I HA 0.252 4.421 4.170 -0.001 0.000 0.285 88 I C -0.705 175.504 176.117 0.154 0.000 1.007 88 I CA -1.068 60.298 61.300 0.110 0.000 1.142 88 I CB 1.837 39.890 38.000 0.087 0.000 1.289 88 I HN 0.192 nan 8.210 nan 0.000 0.453 89 V N 7.558 127.604 119.914 0.220 0.000 2.311 89 V HA 0.290 4.409 4.120 -0.001 0.000 0.275 89 V C 0.270 176.563 176.094 0.331 0.000 1.022 89 V CA -0.632 61.818 62.300 0.251 0.000 0.830 89 V CB 1.370 33.327 31.823 0.224 0.000 1.012 89 V HN 0.378 nan 8.190 nan 0.000 0.452 90 V N 3.982 124.063 119.914 0.277 0.000 2.686 90 V HA 0.248 4.367 4.120 -0.001 0.000 0.295 90 V C 0.636 176.914 176.094 0.308 0.000 1.057 90 V CA -0.705 61.745 62.300 0.249 0.000 1.012 90 V CB 1.296 33.234 31.823 0.191 0.000 1.006 90 V HN 0.818 nan 8.190 nan 0.000 0.477 91 H N 7.143 126.217 119.070 0.006 0.000 3.070 91 H HA 0.034 4.590 4.556 -0.001 0.000 0.313 91 H C -1.639 173.738 175.328 0.082 0.000 0.997 91 H CA -1.192 54.733 56.048 -0.205 0.000 1.438 91 H CB 1.575 30.969 29.762 -0.613 0.000 1.455 91 H HN 0.375 nan 8.280 nan 0.000 0.575 92 P HA -0.122 nan 4.420 nan 0.000 0.225 92 P C 0.771 178.248 177.300 0.296 0.000 1.148 92 P CA 1.258 64.425 63.100 0.112 0.000 0.779 92 P CB -0.115 31.593 31.700 0.013 0.000 0.780 93 Y N -2.401 117.975 120.300 0.128 0.000 2.466 93 Y HA 0.048 4.597 4.550 -0.001 0.000 0.272 93 Y C 1.338 177.182 175.900 -0.094 0.000 1.169 93 Y CA -1.070 56.893 58.100 -0.228 0.000 1.285 93 Y CB 0.128 37.985 38.460 -1.004 0.000 1.078 93 Y HN 0.006 nan 8.280 nan 0.000 0.523 94 W N 3.062 124.448 121.300 0.143 0.000 2.264 94 W HA -0.032 4.627 4.660 -0.002 0.000 0.331 94 W C -0.813 175.749 176.519 0.071 0.000 1.364 94 W CA 0.337 57.763 57.345 0.135 0.000 1.253 94 W CB 0.541 30.076 29.460 0.125 0.000 1.215 94 W HN 0.047 nan 8.180 nan 0.000 0.561 95 N N 4.002 122.185 118.700 -0.863 0.000 2.491 95 N HA 0.127 4.866 4.740 -0.001 0.000 0.274 95 N C 0.621 175.277 175.510 -1.423 0.000 1.023 95 N CA -0.228 52.281 53.050 -0.901 0.000 0.902 95 N CB 1.470 39.676 38.487 -0.469 0.000 1.267 95 N HN 0.376 nan 8.380 nan 0.000 0.503 96 T N 0.700 114.581 114.554 -1.122 0.000 2.803 96 T HA -0.110 4.240 4.350 -0.001 0.000 0.269 96 T C 0.510 174.987 174.700 -0.371 0.000 1.052 96 T CA 1.148 62.880 62.100 -0.612 0.000 1.136 96 T CB 0.039 68.844 68.868 -0.107 0.000 0.864 96 T HN 0.469 nan 8.240 nan 0.000 0.467 97 D N 0.784 120.983 120.400 -0.335 0.000 2.363 97 D HA 0.143 4.783 4.640 -0.001 0.000 0.226 97 D C 0.625 176.786 176.300 -0.232 0.000 1.020 97 D CA 0.528 54.396 54.000 -0.220 0.000 0.892 97 D CB 0.113 40.810 40.800 -0.172 0.000 0.900 97 D HN 0.389 nan 8.370 nan 0.000 0.531 98 D N -2.128 118.076 120.400 -0.326 0.000 3.009 98 D HA 0.534 5.173 4.640 -0.001 0.000 0.318 98 D C 0.073 176.212 176.300 -0.268 0.000 1.273 98 D CA 0.257 54.100 54.000 -0.261 0.000 1.001 98 D CB 1.055 41.728 40.800 -0.212 0.000 1.411 98 D HN -0.155 nan 8.370 nan 0.000 0.577 99 A N -1.278 121.527 122.820 -0.025 0.000 3.612 99 A HA 0.264 4.583 4.320 -0.001 0.000 0.226 99 A C 1.482 179.101 177.584 0.058 0.000 0.966 99 A CA 1.404 53.469 52.037 0.046 0.000 1.801 99 A CB -2.267 16.770 19.000 0.061 0.000 0.830 99 A HN 1.997 nan 8.150 nan 0.000 0.752 100 G N -2.232 106.626 108.800 0.097 0.000 2.568 100 G HA2 0.138 4.098 3.960 -0.001 0.000 0.222 100 G HA3 0.138 4.098 3.960 -0.001 0.000 0.222 100 G C 0.446 175.456 174.900 0.184 0.000 1.321 100 G CA 0.716 45.829 45.100 0.021 0.000 0.893 100 G HN 1.952 nan 8.290 nan 0.000 0.569 101 Y N -1.433 118.952 120.300 0.140 0.000 4.409 101 Y HA -0.176 4.374 4.550 -0.001 0.000 0.228 101 Y C 0.890 176.750 175.900 -0.067 0.000 1.108 101 Y CA 1.095 59.165 58.100 -0.051 0.000 1.955 101 Y CB -1.604 36.862 38.460 0.009 0.000 1.615 101 Y HN 0.732 nan 8.280 nan 0.000 0.665 102 D N 1.815 122.185 120.400 -0.051 0.000 2.551 102 D HA 0.458 5.097 4.640 -0.001 0.000 0.223 102 D C -0.130 175.894 176.300 -0.460 0.000 1.144 102 D CA 0.429 54.190 54.000 -0.399 0.000 1.025 102 D CB -0.272 40.416 40.800 -0.187 0.000 1.085 102 D HN 0.462 nan 8.370 nan 0.000 0.506 103 I N 0.845 121.121 120.570 -0.491 0.000 2.842 103 I HA 0.634 4.803 4.170 -0.001 0.000 0.297 103 I C -1.916 174.058 176.117 -0.239 0.000 1.380 103 I CA -0.585 60.477 61.300 -0.396 0.000 1.018 103 I CB 1.751 39.401 38.000 -0.584 0.000 1.311 103 I HN 0.244 nan 8.210 nan 0.000 0.439 104 A N 7.076 129.871 122.820 -0.042 0.000 2.594 104 A HA 0.807 5.126 4.320 -0.001 0.000 0.295 104 A C -2.127 175.608 177.584 0.250 0.000 1.071 104 A CA -0.536 51.594 52.037 0.155 0.000 0.685 104 A CB 1.807 20.821 19.000 0.024 0.000 1.285 104 A HN 0.604 nan 8.150 nan 0.000 0.405 105 L N 1.614 123.041 121.223 0.340 0.000 2.346 105 L HA 0.566 4.906 4.340 -0.001 0.000 0.276 105 L C -1.000 176.095 176.870 0.374 0.000 1.006 105 L CA -0.549 54.480 54.840 0.315 0.000 0.817 105 L CB 1.679 43.838 42.059 0.166 0.000 1.272 105 L HN 0.606 nan 8.230 nan 0.000 0.421 106 L N 3.577 124.999 121.223 0.333 0.000 2.287 106 L HA 0.534 4.873 4.340 -0.001 0.000 0.287 106 L C 0.016 176.874 176.870 -0.020 0.000 1.022 106 L CA -0.517 54.418 54.840 0.158 0.000 0.814 106 L CB 1.554 43.658 42.059 0.076 0.000 1.217 106 L HN 0.565 nan 8.230 nan 0.000 0.420 107 R N 3.635 123.882 120.500 -0.422 0.000 2.267 107 R HA 0.480 4.819 4.340 -0.001 0.000 0.319 107 R C -0.661 175.354 176.300 -0.476 0.000 1.067 107 R CA -0.458 55.046 56.100 -0.993 0.000 0.936 107 R CB 0.610 30.129 30.300 -1.302 0.000 1.006 107 R HN 0.592 nan 8.270 nan 0.000 0.452 108 L N 3.443 124.421 121.223 -0.408 0.000 2.418 108 L HA 0.254 4.594 4.340 -0.001 0.000 0.265 108 L C 1.434 178.188 176.870 -0.193 0.000 1.143 108 L CA -0.324 54.386 54.840 -0.217 0.000 0.809 108 L CB 1.231 43.199 42.059 -0.151 0.000 1.124 108 L HN 0.796 nan 8.230 nan 0.000 0.456 109 A N 1.554 124.302 122.820 -0.121 0.000 2.066 109 A HA -0.008 4.311 4.320 -0.001 0.000 0.218 109 A C 0.709 178.244 177.584 -0.082 0.000 1.157 109 A CA 1.030 53.010 52.037 -0.094 0.000 0.670 109 A CB -0.066 18.900 19.000 -0.057 0.000 0.804 109 A HN 0.763 nan 8.150 nan 0.000 0.453 110 Q N -1.131 118.622 119.800 -0.078 0.000 2.397 110 Q HA 0.531 4.870 4.340 -0.001 0.000 0.275 110 Q C -0.804 175.158 176.000 -0.065 0.000 1.090 110 Q CA -0.271 55.496 55.803 -0.059 0.000 0.809 110 Q CB 2.061 30.776 28.738 -0.039 0.000 1.362 110 Q HN 0.163 nan 8.270 nan 0.000 0.431 111 S N 0.762 116.433 115.700 -0.049 0.000 2.531 111 S HA 0.320 4.790 4.470 -0.001 0.000 0.279 111 S C -0.009 174.579 174.600 -0.020 0.000 1.305 111 S CA -0.656 57.524 58.200 -0.033 0.000 1.058 111 S CB 0.161 63.351 63.200 -0.017 0.000 0.899 111 S HN 0.444 nan 8.310 nan 0.000 0.493 112 V N 2.608 122.514 119.914 -0.013 0.000 2.953 112 V HA 0.501 4.620 4.120 -0.001 0.000 0.304 112 V C 0.443 176.540 176.094 0.006 0.000 1.073 112 V CA -0.570 61.726 62.300 -0.006 0.000 1.064 112 V CB 0.732 32.551 31.823 -0.006 0.000 1.047 112 V HN 0.668 nan 8.190 nan 0.000 0.478 113 T N 4.976 119.535 114.554 0.008 0.000 2.806 113 T HA 0.550 4.899 4.350 -0.001 0.000 0.290 113 T C -0.051 174.663 174.700 0.024 0.000 0.966 113 T CA -0.206 61.903 62.100 0.015 0.000 1.060 113 T CB 0.522 69.398 68.868 0.015 0.000 0.927 113 T HN 0.592 nan 8.240 nan 0.000 0.485 114 L N 4.668 125.905 121.223 0.023 0.000 2.350 114 L HA 0.559 4.898 4.340 -0.001 0.000 0.275 114 L C 0.471 177.352 176.870 0.018 0.000 1.099 114 L CA -0.685 54.169 54.840 0.024 0.000 0.808 114 L CB 0.502 42.573 42.059 0.020 0.000 1.149 114 L HN 0.789 nan 8.230 nan 0.000 0.442 115 N N -0.917 117.791 118.700 0.013 0.000 3.449 115 N HA 0.149 4.888 4.740 -0.001 0.000 0.312 115 N C 0.047 175.500 175.510 -0.095 0.000 1.557 115 N CA -0.663 52.379 53.050 -0.014 0.000 0.864 115 N CB 0.469 38.982 38.487 0.043 0.000 1.799 115 N HN 0.180 nan 8.380 nan 0.000 0.554 116 S N -1.387 114.172 115.700 -0.235 0.000 2.407 116 S HA -0.141 4.328 4.470 -0.001 0.000 0.235 116 S C 0.735 175.013 174.600 -0.538 0.000 1.036 116 S CA 1.552 59.460 58.200 -0.486 0.000 1.013 116 S CB -0.655 62.041 63.200 -0.841 0.000 0.820 116 S HN 0.538 nan 8.310 nan 0.000 0.476 117 Y N -0.361 119.929 120.300 -0.016 0.000 2.462 117 Y HA 0.363 4.912 4.550 -0.001 0.000 0.261 117 Y C 0.087 176.000 175.900 0.023 0.000 1.146 117 Y CA -0.279 57.820 58.100 -0.001 0.000 1.283 117 Y CB 0.661 39.122 38.460 0.001 0.000 1.090 117 Y HN -0.054 nan 8.280 nan 0.000 0.526 118 V N 1.847 121.827 119.914 0.111 0.000 2.462 118 V HA 0.378 4.498 4.120 -0.001 0.000 0.288 118 V C -0.758 175.368 176.094 0.054 0.000 1.020 118 V CA -0.784 61.571 62.300 0.091 0.000 0.857 118 V CB 1.225 33.096 31.823 0.079 0.000 1.013 118 V HN -0.002 nan 8.190 nan 0.000 0.431 119 Q N 3.118 122.955 119.800 0.062 0.000 2.456 119 Q HA 0.622 4.961 4.340 -0.001 0.000 0.283 119 Q C -0.837 175.208 176.000 0.075 0.000 1.084 119 Q CA -0.804 55.029 55.803 0.051 0.000 0.801 119 Q CB 3.342 32.098 28.738 0.031 0.000 1.434 119 Q HN 0.598 nan 8.270 nan 0.000 0.419 120 L N 0.844 122.109 121.223 0.069 0.000 2.426 120 L HA 0.318 4.657 4.340 -0.001 0.000 0.271 120 L C 1.032 177.959 176.870 0.096 0.000 1.169 120 L CA -0.242 54.646 54.840 0.081 0.000 0.836 120 L CB 0.220 42.319 42.059 0.067 0.000 1.112 120 L HN 0.652 nan 8.230 nan 0.000 0.465 121 G N 2.291 111.157 108.800 0.110 0.000 2.432 121 G HA2 0.379 4.338 3.960 -0.001 0.000 0.257 121 G HA3 0.379 4.338 3.960 -0.001 0.000 0.257 121 G C -0.224 174.740 174.900 0.106 0.000 1.238 121 G CA -0.481 44.698 45.100 0.133 0.000 0.838 121 G HN 0.346 nan 8.290 nan 0.000 0.547 122 V N 3.231 123.220 119.914 0.124 0.000 2.555 122 V HA 0.203 4.322 4.120 -0.001 0.000 0.286 122 V C 0.588 176.722 176.094 0.068 0.000 1.044 122 V CA -0.021 62.336 62.300 0.095 0.000 1.026 122 V CB 0.707 32.602 31.823 0.120 0.000 0.981 122 V HN 0.445 nan 8.190 nan 0.000 0.480 123 L N 6.920 128.157 121.223 0.023 0.000 2.334 123 L HA 0.562 4.901 4.340 -0.001 0.000 0.273 123 L C -2.049 174.775 176.870 -0.078 0.000 1.013 123 L CA -1.854 52.968 54.840 -0.031 0.000 0.816 123 L CB 2.052 44.099 42.059 -0.019 0.000 1.278 123 L HN 0.448 nan 8.230 nan 0.000 0.431 124 P HA 0.184 nan 4.420 nan 0.000 0.272 124 P C -0.301 176.936 177.300 -0.105 0.000 1.230 124 P CA -0.412 62.549 63.100 -0.232 0.000 0.788 124 P CB 0.381 31.735 31.700 -0.577 0.000 0.949 125 R N 1.094 121.562 120.500 -0.053 0.000 2.734 125 R HA 0.445 4.784 4.340 -0.001 0.000 0.266 125 R C 0.864 177.145 176.300 -0.031 0.000 1.044 125 R CA 0.205 56.289 56.100 -0.028 0.000 1.128 125 R CB -1.108 29.187 30.300 -0.009 0.000 1.010 125 R HN 0.768 nan 8.270 nan 0.000 0.461 126 A N 0.352 123.159 122.820 -0.021 0.000 2.540 126 A HA 0.468 4.787 4.320 -0.001 0.000 0.239 126 A C 1.896 179.467 177.584 -0.022 0.000 1.061 126 A CA 1.000 53.025 52.037 -0.020 0.000 0.758 126 A CB -0.449 18.542 19.000 -0.014 0.000 0.991 126 A HN 2.584 nan 8.150 nan 0.000 0.502 127 G N 1.740 110.523 108.800 -0.028 0.000 2.234 127 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.260 127 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.260 127 G C 0.527 175.420 174.900 -0.012 0.000 0.987 127 G CA 0.598 45.681 45.100 -0.029 0.000 0.625 127 G HN 1.305 nan 8.290 nan 0.000 0.532 128 T N 2.547 117.103 114.554 0.003 0.000 2.902 128 T HA 0.469 4.819 4.350 -0.001 0.000 0.301 128 T C 0.435 175.175 174.700 0.065 0.000 1.012 128 T CA 0.445 62.569 62.100 0.041 0.000 1.151 128 T CB 1.054 69.965 68.868 0.072 0.000 0.946 128 T HN 0.284 nan 8.240 nan 0.000 0.542 129 I N 3.796 124.396 120.570 0.051 0.000 2.509 129 I HA 0.361 4.530 4.170 -0.001 0.000 0.293 129 I C 0.075 176.208 176.117 0.026 0.000 1.020 129 I CA -0.914 60.411 61.300 0.042 0.000 1.088 129 I CB 1.696 39.702 38.000 0.009 0.000 1.267 129 I HN 0.490 nan 8.210 nan 0.000 0.430 130 L N 4.317 125.538 121.223 -0.002 0.000 2.371 130 L HA 0.491 4.831 4.340 -0.001 0.000 0.272 130 L C 0.982 177.826 176.870 -0.043 0.000 1.124 130 L CA -0.356 54.447 54.840 -0.062 0.000 0.816 130 L CB 0.796 42.764 42.059 -0.151 0.000 1.129 130 L HN 0.713 nan 8.230 nan 0.000 0.448 131 A N 2.474 125.268 122.820 -0.044 0.000 2.448 131 A HA 0.053 4.372 4.320 -0.001 0.000 0.239 131 A C 0.236 177.796 177.584 -0.041 0.000 1.080 131 A CA -0.237 51.781 52.037 -0.032 0.000 0.779 131 A CB -0.083 18.900 19.000 -0.028 0.000 1.026 131 A HN 0.810 nan 8.150 nan 0.000 0.499 132 N N 0.389 119.070 118.700 -0.032 0.000 2.395 132 N HA -0.042 4.698 4.740 -0.001 0.000 0.246 132 N C 0.547 176.031 175.510 -0.043 0.000 1.246 132 N CA 1.287 54.314 53.050 -0.039 0.000 0.879 132 N CB 0.002 38.467 38.487 -0.036 0.000 1.098 132 N HN 0.727 nan 8.380 nan 0.000 0.444 133 N N 0.061 118.730 118.700 -0.052 0.000 2.714 133 N HA -0.218 4.521 4.740 -0.001 0.000 0.250 133 N C -1.314 174.157 175.510 -0.066 0.000 1.117 133 N CA 0.918 53.935 53.050 -0.056 0.000 0.719 133 N CB -1.280 37.192 38.487 -0.025 0.000 1.081 133 N HN 0.450 nan 8.380 nan 0.000 0.557 134 S N 1.066 116.713 115.700 -0.088 0.000 2.564 134 S HA 0.267 4.736 4.470 -0.001 0.000 0.278 134 S C -2.202 172.321 174.600 -0.128 0.000 1.333 134 S CA -0.671 57.470 58.200 -0.098 0.000 1.048 134 S CB 1.078 64.200 63.200 -0.130 0.000 0.900 134 S HN 0.188 nan 8.310 nan 0.000 0.505 135 P HA 0.321 nan 4.420 nan 0.000 0.276 135 P C -0.960 176.330 177.300 -0.016 0.000 1.253 135 P CA -0.218 62.878 63.100 -0.007 0.000 0.766 135 P CB 0.070 31.907 31.700 0.230 0.000 0.845 136 c N 3.745 122.235 118.600 -0.183 0.000 3.090 136 c HA 0.540 5.109 4.570 -0.001 0.000 0.305 136 c C -0.838 173.155 174.090 -0.162 0.000 1.292 136 c CA -0.437 55.863 56.329 -0.048 0.000 1.482 136 c CB 1.433 43.823 42.510 -0.200 0.000 1.897 136 c HN 0.498 nan 8.230 nan 0.000 0.469 137 Y N 1.099 121.443 120.300 0.073 0.000 2.376 137 Y HA 0.625 5.174 4.550 -0.001 0.000 0.340 137 Y C 0.202 176.009 175.900 -0.155 0.000 0.965 137 Y CA -0.485 57.597 58.100 -0.031 0.000 1.078 137 Y CB 1.229 39.612 38.460 -0.128 0.000 1.193 137 Y HN 0.632 nan 8.280 nan 0.000 0.452 138 I N 3.769 124.345 120.570 0.010 0.000 2.472 138 I HA 0.443 4.612 4.170 -0.001 0.000 0.290 138 I C -0.300 175.764 176.117 -0.088 0.000 1.016 138 I CA -0.019 61.273 61.300 -0.014 0.000 1.348 138 I CB 0.802 38.874 38.000 0.121 0.000 1.417 138 I HN 0.791 nan 8.210 nan 0.000 0.521 139 T N 2.811 117.273 114.554 -0.154 0.000 2.906 139 T HA 0.929 5.278 4.350 -0.001 0.000 0.295 139 T C -0.379 174.212 174.700 -0.182 0.000 1.061 139 T CA -0.477 61.467 62.100 -0.260 0.000 1.000 139 T CB 1.894 70.467 68.868 -0.492 0.000 1.103 139 T HN 1.055 nan 8.240 nan 0.000 0.486 140 G N -0.131 108.498 108.800 -0.285 0.000 2.313 140 G HA2 0.353 4.312 3.960 -0.001 0.000 0.296 140 G HA3 0.353 4.312 3.960 -0.001 0.000 0.296 140 G C -1.201 173.500 174.900 -0.332 0.000 1.356 140 G CA -0.854 44.105 45.100 -0.235 0.000 0.833 140 G HN 0.677 nan 8.290 nan 0.000 0.552 141 W N 1.151 122.408 121.300 -0.073 0.000 3.102 141 W HA 0.382 5.041 4.660 -0.001 0.000 0.401 141 W C 1.169 177.615 176.519 -0.122 0.000 1.070 141 W CA -0.130 57.094 57.345 -0.202 0.000 1.921 141 W CB 0.798 29.939 29.460 -0.533 0.000 1.118 141 W HN 0.825 nan 8.180 nan 0.000 0.647 142 G N 1.084 109.985 108.800 0.168 0.000 2.684 142 G HA2 0.270 4.229 3.960 -0.001 0.000 0.255 142 G HA3 0.270 4.229 3.960 -0.001 0.000 0.255 142 G C 0.171 175.142 174.900 0.118 0.000 1.219 142 G CA -0.644 44.560 45.100 0.173 0.000 0.901 142 G HN -0.036 nan 8.290 nan 0.000 0.548 143 L N -0.231 121.061 121.223 0.115 0.000 2.529 143 L HA 0.047 4.386 4.340 -0.001 0.000 0.287 143 L C 1.998 178.910 176.870 0.069 0.000 1.241 143 L CA 0.443 55.336 54.840 0.089 0.000 0.857 143 L CB 0.393 42.502 42.059 0.083 0.000 1.113 143 L HN 0.783 nan 8.230 nan 0.000 0.504 144 T N -1.018 113.571 114.554 0.058 0.000 3.081 144 T HA 0.207 4.557 4.350 -0.001 0.000 0.250 144 T C 0.798 175.524 174.700 0.044 0.000 1.100 144 T CA 0.006 62.135 62.100 0.048 0.000 1.038 144 T CB 0.265 69.159 68.868 0.043 0.000 0.962 144 T HN 0.608 nan 8.240 nan 0.000 0.516 148 N N 0.484 119.211 118.700 0.044 0.000 2.696 148 N HA -0.169 4.570 4.740 -0.001 0.000 0.249 148 N C 0.593 176.129 175.510 0.043 0.000 1.090 148 N CA 1.513 54.589 53.050 0.043 0.000 0.716 148 N CB -0.801 37.707 38.487 0.034 0.000 1.020 148 N HN 0.920 nan 8.380 nan 0.000 0.548 149 G N -0.359 108.470 108.800 0.048 0.000 2.945 149 G HA2 0.511 4.471 3.960 -0.001 0.000 0.156 149 G HA3 0.511 4.471 3.960 -0.001 0.000 0.156 149 G C 0.020 174.953 174.900 0.055 0.000 1.375 149 G CA 0.054 45.182 45.100 0.047 0.000 1.039 149 G HN 0.333 nan 8.290 nan 0.000 0.586 150 Q N -1.167 118.667 119.800 0.056 0.000 2.484 150 Q HA 0.603 4.942 4.340 -0.001 0.000 0.285 150 Q C -1.009 175.034 176.000 0.071 0.000 1.097 150 Q CA -0.870 54.971 55.803 0.063 0.000 0.802 150 Q CB 1.732 30.501 28.738 0.053 0.000 1.444 150 Q HN 0.359 nan 8.270 nan 0.000 0.429 151 L N 1.353 122.625 121.223 0.082 0.000 2.483 151 L HA 0.355 4.694 4.340 -0.001 0.000 0.275 151 L C 0.391 177.307 176.870 0.077 0.000 1.220 151 L CA -0.215 54.680 54.840 0.091 0.000 0.833 151 L CB 0.464 42.576 42.059 0.088 0.000 1.102 151 L HN 0.838 nan 8.230 nan 0.000 0.490 152 A N 2.037 124.913 122.820 0.093 0.000 2.371 152 A HA 0.201 4.520 4.320 -0.001 0.000 0.257 152 A C 0.745 178.411 177.584 0.137 0.000 1.089 152 A CA -0.278 51.814 52.037 0.092 0.000 0.794 152 A CB 0.631 19.667 19.000 0.059 0.000 1.029 152 A HN 0.900 nan 8.150 nan 0.000 0.488 153 Q N 0.147 120.005 119.800 0.097 0.000 2.096 153 Q HA -0.020 4.319 4.340 -0.001 0.000 0.197 153 Q C 0.666 176.762 176.000 0.160 0.000 0.964 153 Q CA 1.504 57.362 55.803 0.092 0.000 0.838 153 Q CB -0.143 28.623 28.738 0.046 0.000 0.906 153 Q HN 0.932 nan 8.270 nan 0.000 0.444 154 T N -1.335 113.268 114.554 0.082 0.000 2.895 154 T HA 0.428 4.777 4.350 -0.001 0.000 0.283 154 T C -0.161 174.408 174.700 -0.218 0.000 1.014 154 T CA -0.947 61.103 62.100 -0.082 0.000 1.037 154 T CB 1.491 70.262 68.868 -0.163 0.000 1.006 154 T HN 0.012 nan 8.240 nan 0.000 0.468 155 L N 2.780 123.688 121.223 -0.525 0.000 2.601 155 L HA 0.170 4.509 4.340 -0.001 0.000 0.277 155 L C 0.106 176.755 176.870 -0.368 0.000 1.219 155 L CA 0.882 55.224 54.840 -0.829 0.000 0.915 155 L CB -0.125 41.535 42.059 -0.664 0.000 1.160 155 L HN 0.645 nan 8.230 nan 0.000 0.494 156 Q N 4.776 124.369 119.800 -0.346 0.000 2.257 156 Q HA 0.443 4.782 4.340 -0.001 0.000 0.262 156 Q C -1.005 174.925 176.000 -0.116 0.000 0.997 156 Q CA -0.574 55.146 55.803 -0.137 0.000 0.873 156 Q CB 2.027 30.713 28.738 -0.086 0.000 1.312 156 Q HN 0.759 nan 8.270 nan 0.000 0.450 157 Q N -0.737 119.062 119.800 -0.002 0.000 2.423 157 Q HA 0.879 5.218 4.340 -0.001 0.000 0.278 157 Q C -1.666 174.435 176.000 0.167 0.000 1.097 157 Q CA -1.147 54.680 55.803 0.040 0.000 0.809 157 Q CB 2.277 31.077 28.738 0.104 0.000 1.391 157 Q HN 0.528 nan 8.270 nan 0.000 0.428 158 A N 1.765 124.714 122.820 0.215 0.000 2.455 158 A HA 0.451 4.770 4.320 -0.001 0.000 0.300 158 A C -2.018 175.657 177.584 0.153 0.000 1.040 158 A CA -0.641 51.518 52.037 0.204 0.000 0.697 158 A CB 1.214 20.278 19.000 0.106 0.000 1.265 158 A HN 0.703 nan 8.150 nan 0.000 0.407 159 Y N 2.914 123.151 120.300 -0.106 0.000 2.537 159 Y HA 0.490 5.040 4.550 -0.001 0.000 0.339 159 Y C -0.601 175.168 175.900 -0.218 0.000 1.066 159 Y CA -0.197 57.620 58.100 -0.473 0.000 1.357 159 Y CB 0.274 38.502 38.460 -0.387 0.000 1.175 159 Y HN 0.484 nan 8.280 nan 0.000 0.525 160 L N 10.145 131.021 121.223 -0.579 0.000 2.454 160 L HA 0.354 4.693 4.340 -0.001 0.000 0.258 160 L C -2.536 174.045 176.870 -0.482 0.000 1.025 160 L CA -2.038 52.576 54.840 -0.376 0.000 0.901 160 L CB 1.485 43.465 42.059 -0.133 0.000 1.210 160 L HN 0.523 nan 8.230 nan 0.000 0.457 161 P HA 0.074 nan 4.420 nan 0.000 0.271 161 P C 0.222 177.396 177.300 -0.211 0.000 1.216 161 P CA -0.098 62.755 63.100 -0.412 0.000 0.776 161 P CB 0.626 32.135 31.700 -0.319 0.000 0.881 162 T N -0.489 113.961 114.554 -0.173 0.000 2.855 162 T HA 0.223 4.573 4.350 -0.001 0.000 0.314 162 T C -0.005 174.662 174.700 -0.055 0.000 1.077 162 T CA -0.350 61.689 62.100 -0.102 0.000 1.095 162 T CB 0.011 68.816 68.868 -0.106 0.000 0.987 162 T HN 0.094 nan 8.240 nan 0.000 0.546 163 V N 3.478 123.382 119.914 -0.018 0.000 2.407 163 V HA 0.323 4.442 4.120 -0.001 0.000 0.291 163 V C 0.032 176.107 176.094 -0.032 0.000 1.018 163 V CA -1.122 61.160 62.300 -0.029 0.000 0.842 163 V CB 1.085 32.914 31.823 0.009 0.000 0.996 163 V HN 1.163 nan 8.190 nan 0.000 0.426 164 D N 2.810 123.181 120.400 -0.048 0.000 2.362 164 D HA -0.085 4.554 4.640 -0.001 0.000 0.238 164 D C 1.020 177.328 176.300 0.013 0.000 1.212 164 D CA -0.072 53.926 54.000 -0.003 0.000 0.902 164 D CB 0.667 41.465 40.800 -0.003 0.000 1.180 164 D HN 0.506 nan 8.370 nan 0.000 0.445 165 Y N 1.004 121.280 120.300 -0.040 0.000 2.181 165 Y HA -0.146 4.404 4.550 -0.001 0.000 0.288 165 Y C 2.424 178.303 175.900 -0.034 0.000 1.146 165 Y CA 2.397 60.481 58.100 -0.026 0.000 1.164 165 Y CB -0.581 37.870 38.460 -0.015 0.000 0.982 165 Y HN 0.486 nan 8.280 nan 0.000 0.515 166 A N 0.391 123.177 122.820 -0.056 0.000 1.940 166 A HA -0.191 4.129 4.320 -0.001 0.000 0.219 166 A C 2.272 179.719 177.584 -0.228 0.000 1.176 166 A CA 2.200 54.155 52.037 -0.137 0.000 0.631 166 A CB -1.016 17.970 19.000 -0.024 0.000 0.814 166 A HN 0.608 nan 8.150 nan 0.000 0.446 167 I N -1.813 118.609 120.570 -0.248 0.000 2.339 167 I HA -0.168 4.002 4.170 -0.001 0.000 0.245 167 I C 2.599 178.409 176.117 -0.512 0.000 1.096 167 I CA 0.764 61.825 61.300 -0.398 0.000 1.408 167 I CB -0.347 37.376 38.000 -0.461 0.000 1.092 167 I HN 0.495 nan 8.210 nan 0.000 0.423 168 c N 1.078 119.470 118.600 -0.347 0.000 2.425 168 c HA -0.087 4.482 4.570 -0.001 0.000 0.277 168 c C 2.378 176.454 174.090 -0.023 0.000 1.280 168 c CA 1.226 57.480 56.329 -0.124 0.000 1.744 168 c CB -1.019 41.506 42.510 0.025 0.000 1.989 168 c HN 0.563 nan 8.230 nan 0.000 0.491 169 S N 0.788 116.323 115.700 -0.275 0.000 4.120 169 S HA 0.213 4.683 4.470 -0.001 0.000 0.196 169 S C 1.045 175.567 174.600 -0.130 0.000 1.447 169 S CA 0.718 58.766 58.200 -0.253 0.000 0.939 169 S CB -0.438 62.343 63.200 -0.698 0.000 1.496 169 S HN 1.034 nan 8.310 nan 0.000 0.460 170 S N 0.110 115.859 115.700 0.081 0.000 2.569 170 S HA -0.358 4.112 4.470 -0.001 0.000 0.331 170 S C 0.723 175.251 174.600 -0.119 0.000 1.248 170 S CA 1.922 60.116 58.200 -0.009 0.000 1.168 170 S CB -1.508 61.686 63.200 -0.010 0.000 0.595 170 S HN 0.787 nan 8.310 nan 0.000 0.517 171 Y N -0.907 119.344 120.300 -0.081 0.000 2.984 171 Y HA 0.473 5.023 4.550 -0.001 0.000 0.193 171 Y C 1.894 177.704 175.900 -0.150 0.000 0.897 171 Y CA -0.070 57.961 58.100 -0.115 0.000 1.183 171 Y CB -0.668 37.789 38.460 -0.005 0.000 1.064 171 Y HN 0.220 nan 8.280 nan 0.000 0.462 172 W N 0.348 121.763 121.300 0.192 0.000 3.220 172 W HA 0.373 5.032 4.660 -0.001 0.000 0.328 172 W C 1.171 177.736 176.519 0.077 0.000 1.205 172 W CA 0.624 58.041 57.345 0.120 0.000 1.773 172 W CB -0.022 29.522 29.460 0.140 0.000 1.086 172 W HN 0.649 nan 8.180 nan 0.000 0.622 173 G N 1.388 110.332 108.800 0.241 0.000 2.594 173 G HA2 -0.464 3.495 3.960 -0.001 0.000 0.297 173 G HA3 -0.464 3.495 3.960 -0.001 0.000 0.297 173 G C 1.165 176.144 174.900 0.131 0.000 1.273 173 G CA 1.150 46.333 45.100 0.138 0.000 0.974 173 G HN 0.457 nan 8.290 nan 0.000 0.552 174 S N -1.061 114.706 115.700 0.112 0.000 2.603 174 S HA 0.055 4.525 4.470 -0.001 0.000 0.229 174 S C 2.048 176.725 174.600 0.128 0.000 0.972 174 S CA 1.930 60.193 58.200 0.105 0.000 0.935 174 S CB -0.309 62.938 63.200 0.079 0.000 0.769 174 S HN 0.960 nan 8.310 nan 0.000 0.536 175 T N 1.808 116.471 114.554 0.182 0.000 2.788 175 T HA 0.053 4.403 4.350 -0.001 0.000 0.268 175 T C 0.730 175.520 174.700 0.151 0.000 1.044 175 T CA 0.816 63.020 62.100 0.173 0.000 1.139 175 T CB -0.254 68.812 68.868 0.330 0.000 0.867 175 T HN 0.287 nan 8.240 nan 0.000 0.454 176 V N 2.635 122.652 119.914 0.172 0.000 2.546 176 V HA 0.294 4.414 4.120 -0.001 0.000 0.284 176 V C 0.080 176.307 176.094 0.222 0.000 1.050 176 V CA -0.502 61.877 62.300 0.133 0.000 0.981 176 V CB 1.365 33.231 31.823 0.073 0.000 0.990 176 V HN 0.169 nan 8.190 nan 0.000 0.474 177 K N 3.027 123.550 120.400 0.205 0.000 2.258 177 K HA 0.366 4.685 4.320 -0.001 0.000 0.236 177 K C 0.667 177.338 176.600 0.118 0.000 1.008 177 K CA -0.937 55.462 56.287 0.186 0.000 0.869 177 K CB 0.714 33.241 32.500 0.044 0.000 1.171 177 K HN 0.441 nan 8.250 nan 0.000 0.447 178 N N 0.334 118.928 118.700 -0.176 0.000 2.550 178 N HA -0.114 4.626 4.740 -0.001 0.000 0.186 178 N C 0.611 176.010 175.510 -0.185 0.000 1.110 178 N CA 0.816 53.617 53.050 -0.415 0.000 0.912 178 N CB 0.109 38.243 38.487 -0.588 0.000 0.968 178 N HN 0.505 nan 8.380 nan 0.000 0.448 179 S N -1.372 114.256 115.700 -0.120 0.000 2.631 179 S HA 0.229 4.698 4.470 -0.001 0.000 0.217 179 S C 0.479 175.089 174.600 0.017 0.000 0.958 179 S CA -0.240 57.907 58.200 -0.089 0.000 0.920 179 S CB -0.193 62.913 63.200 -0.157 0.000 0.776 179 S HN 0.131 nan 8.310 nan 0.000 0.517 180 M N 0.974 120.587 119.600 0.022 0.000 2.662 180 M HA 0.555 5.034 4.480 -0.001 0.000 0.310 180 M C -1.289 175.049 176.300 0.063 0.000 1.204 180 M CA -0.791 54.535 55.300 0.043 0.000 0.891 180 M CB 2.485 35.087 32.600 0.004 0.000 1.732 180 M HN -0.134 nan 8.290 nan 0.000 0.467 181 V N 0.846 120.812 119.914 0.087 0.000 2.495 181 V HA 0.420 4.539 4.120 -0.001 0.000 0.298 181 V C -0.827 175.358 176.094 0.153 0.000 1.031 181 V CA -0.750 61.606 62.300 0.093 0.000 0.871 181 V CB 1.717 33.565 31.823 0.042 0.000 0.988 181 V HN 0.952 nan 8.190 nan 0.000 0.432 182 c N 3.919 122.585 118.600 0.110 0.000 2.358 182 c HA 0.959 5.529 4.570 -0.001 0.000 0.342 182 c C 0.490 174.669 174.090 0.149 0.000 1.234 182 c CA -0.457 55.957 56.329 0.142 0.000 1.969 182 c CB 0.661 43.245 42.510 0.124 0.000 2.346 182 c HN 1.048 nan 8.230 nan 0.000 0.525 183 A N 2.140 125.099 122.820 0.232 0.000 2.547 183 A HA 0.880 5.200 4.320 -0.001 0.000 0.297 183 A C 0.094 177.758 177.584 0.134 0.000 1.056 183 A CA 0.494 52.602 52.037 0.119 0.000 0.688 183 A CB 0.843 19.850 19.000 0.010 0.000 1.282 183 A HN 2.401 nan 8.150 nan 0.000 0.400 184 G N 1.057 109.883 108.800 0.042 0.000 2.554 184 G HA2 0.393 4.352 3.960 -0.001 0.000 0.253 184 G HA3 0.393 4.352 3.960 -0.001 0.000 0.253 184 G C 1.511 176.459 174.900 0.080 0.000 1.172 184 G CA 1.554 46.675 45.100 0.035 0.000 0.950 184 G HN 2.891 nan 8.290 nan 0.000 0.557 185 G N -0.166 108.682 108.800 0.080 0.000 2.147 185 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.244 185 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.244 185 G C 0.763 175.671 174.900 0.013 0.000 1.005 185 G CA 1.492 46.626 45.100 0.057 0.000 0.713 185 G HN 2.253 nan 8.290 nan 0.000 0.515 186 D N -0.063 120.348 120.400 0.018 0.000 2.349 186 D HA 0.337 4.976 4.640 -0.001 0.000 0.224 186 D C 1.756 178.053 176.300 -0.005 0.000 1.029 186 D CA 0.617 54.622 54.000 0.009 0.000 0.879 186 D CB -0.660 40.153 40.800 0.022 0.000 0.906 186 D HN 1.609 nan 8.370 nan 0.000 0.528 187 G N 1.054 109.846 108.800 -0.012 0.000 2.160 187 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.244 187 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.244 187 G C 0.116 175.016 174.900 0.000 0.000 1.022 187 G CA -0.050 45.040 45.100 -0.017 0.000 0.741 187 G HN 0.488 nan 8.290 nan 0.000 0.508 188 R N 0.088 120.610 120.500 0.038 0.000 2.503 188 R HA 0.248 4.588 4.340 -0.001 0.000 0.271 188 R C 0.816 177.145 176.300 0.047 0.000 0.960 188 R CA 1.531 57.659 56.100 0.047 0.000 1.104 188 R CB 0.071 30.403 30.300 0.053 0.000 0.879 188 R HN 1.197 nan 8.270 nan 0.000 0.420 189 S N -0.308 115.425 115.700 0.054 0.000 2.611 189 S HA 0.452 4.921 4.470 -0.001 0.000 0.270 189 S C -0.230 174.406 174.600 0.060 0.000 1.131 189 S CA -0.780 57.456 58.200 0.060 0.000 0.826 189 S CB 1.106 64.337 63.200 0.052 0.000 1.095 189 S HN 0.753 nan 8.310 nan 0.000 0.461 190 G N -0.637 108.193 108.800 0.050 0.000 2.651 190 G HA2 0.552 4.511 3.960 -0.001 0.000 0.260 190 G HA3 0.552 4.511 3.960 -0.001 0.000 0.260 190 G C -0.193 174.728 174.900 0.034 0.000 1.216 190 G CA -0.060 45.059 45.100 0.032 0.000 0.913 190 G HN 1.279 nan 8.290 nan 0.000 0.535 191 c N -1.515 117.116 118.600 0.052 0.000 3.320 191 c HA 0.503 5.073 4.570 -0.001 0.000 0.335 191 c C -0.591 173.556 174.090 0.095 0.000 1.430 191 c CA -0.743 55.627 56.329 0.069 0.000 1.271 191 c CB 1.030 43.582 42.510 0.069 0.000 1.609 191 c HN 0.845 nan 8.230 nan 0.000 0.457 192 Q N 0.786 120.649 119.800 0.105 0.000 2.304 192 Q HA 0.412 4.751 4.340 -0.001 0.000 0.301 192 Q C 1.063 177.165 176.000 0.171 0.000 1.063 192 Q CA 2.257 58.140 55.803 0.133 0.000 0.947 192 Q CB 0.280 29.090 28.738 0.120 0.000 1.201 192 Q HN 1.529 nan 8.270 nan 0.000 0.389 193 G N 2.301 111.225 108.800 0.207 0.000 2.234 193 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.235 193 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.235 193 G C 0.518 175.637 174.900 0.364 0.000 0.997 193 G CA 0.182 45.465 45.100 0.304 0.000 0.623 193 G HN 0.643 nan 8.290 nan 0.000 0.514 194 D N 1.002 121.541 120.400 0.231 0.000 2.305 194 D HA 0.170 4.809 4.640 -0.001 0.000 0.206 194 D C 1.492 177.873 176.300 0.135 0.000 0.974 194 D CA 0.799 54.910 54.000 0.183 0.000 0.871 194 D CB -0.021 40.844 40.800 0.110 0.000 0.947 194 D HN 0.365 nan 8.370 nan 0.000 0.516 195 S N -0.538 115.236 115.700 0.123 0.000 2.571 195 S HA 0.225 4.695 4.470 -0.001 0.000 0.298 195 S C 1.586 176.178 174.600 -0.014 0.000 1.280 195 S CA 0.969 59.216 58.200 0.077 0.000 1.052 195 S CB 0.735 64.031 63.200 0.160 0.000 0.799 195 S HN 0.499 nan 8.310 nan 0.000 0.501 196 G N 2.060 110.820 108.800 -0.065 0.000 2.284 196 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.247 196 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.247 196 G C 0.446 175.351 174.900 0.008 0.000 1.012 196 G CA 0.136 45.189 45.100 -0.077 0.000 0.618 196 G HN 1.142 nan 8.290 nan 0.000 0.521 197 G N 0.876 109.710 108.800 0.056 0.000 2.588 197 G HA2 0.655 4.614 3.960 -0.001 0.000 0.281 197 G HA3 0.655 4.614 3.960 -0.001 0.000 0.281 197 G C -2.090 172.825 174.900 0.025 0.000 1.236 197 G CA -0.346 44.792 45.100 0.065 0.000 0.969 197 G HN 0.370 nan 8.290 nan 0.000 0.504 198 P HA 0.284 nan 4.420 nan 0.000 0.281 198 P C -1.038 176.042 177.300 -0.367 0.000 1.249 198 P CA -0.506 62.423 63.100 -0.286 0.000 0.810 198 P CB 1.877 33.229 31.700 -0.579 0.000 1.008 199 L N 3.979 124.953 121.223 -0.414 0.000 2.298 199 L HA 0.372 4.711 4.340 -0.001 0.000 0.284 199 L C -0.328 176.313 176.870 -0.381 0.000 1.013 199 L CA -0.385 54.145 54.840 -0.515 0.000 0.824 199 L CB 0.253 41.715 42.059 -0.994 0.000 1.221 199 L HN 0.352 nan 8.230 nan 0.000 0.418 200 H N 4.580 123.585 119.070 -0.109 0.000 2.552 200 H HA 0.399 4.954 4.556 -0.001 0.000 0.311 200 H C -0.805 174.697 175.328 0.291 0.000 1.071 200 H CA -0.550 55.572 56.048 0.123 0.000 1.307 200 H CB 1.099 30.898 29.762 0.061 0.000 1.416 200 H HN 0.595 nan 8.280 nan 0.000 0.464 201 c N 3.821 122.644 118.600 0.373 0.000 2.507 201 c HA 0.252 4.822 4.570 -0.001 0.000 0.319 201 c C 0.292 174.390 174.090 0.013 0.000 1.208 201 c CA -0.913 55.494 56.329 0.129 0.000 1.619 201 c CB 1.470 43.813 42.510 -0.280 0.000 2.230 201 c HN 0.632 nan 8.230 nan 0.000 0.492 202 L N 3.694 124.797 121.223 -0.200 0.000 2.278 202 L HA 0.689 5.028 4.340 -0.001 0.000 0.287 202 L C -0.589 176.151 176.870 -0.216 0.000 1.072 202 L CA 0.530 55.105 54.840 -0.442 0.000 0.819 202 L CB 0.558 42.295 42.059 -0.535 0.000 1.176 202 L HN 0.565 nan 8.230 nan 0.000 0.435 203 V N 4.878 124.707 119.914 -0.140 0.000 2.623 203 V HA 0.349 4.469 4.120 -0.001 0.000 0.304 203 V C 0.079 176.150 176.094 -0.038 0.000 1.054 203 V CA -1.042 61.219 62.300 -0.065 0.000 0.882 203 V CB 1.574 33.402 31.823 0.008 0.000 1.002 203 V HN 0.844 nan 8.190 nan 0.000 0.424 204 N N 3.626 122.305 118.700 -0.035 0.000 2.714 204 N HA -0.230 4.509 4.740 -0.001 0.000 0.252 204 N C 1.129 176.623 175.510 -0.028 0.000 1.014 204 N CA 0.867 53.904 53.050 -0.022 0.000 0.735 204 N CB -0.735 37.750 38.487 -0.004 0.000 0.924 204 N HN 1.526 nan 8.380 nan 0.000 0.540 205 G N -0.942 107.825 108.800 -0.054 0.000 2.205 205 G HA2 -0.390 3.570 3.960 -0.001 0.000 0.261 205 G HA3 -0.390 3.570 3.960 -0.001 0.000 0.261 205 G C -0.131 174.736 174.900 -0.055 0.000 0.980 205 G CA 0.624 45.693 45.100 -0.051 0.000 0.632 205 G HN 0.612 nan 8.290 nan 0.000 0.533 206 Q N -0.303 119.464 119.800 -0.055 0.000 2.330 206 Q HA 0.598 4.937 4.340 -0.001 0.000 0.269 206 Q C -0.860 175.138 176.000 -0.003 0.000 1.022 206 Q CA -1.003 54.804 55.803 0.008 0.000 0.796 206 Q CB 1.079 29.846 28.738 0.047 0.000 1.271 206 Q HN 0.283 nan 8.270 nan 0.000 0.450 207 Y N 1.309 121.692 120.300 0.139 0.000 2.442 207 Y HA 0.381 4.931 4.550 -0.001 0.000 0.330 207 Y C 0.382 176.420 175.900 0.231 0.000 1.129 207 Y CA 0.385 58.618 58.100 0.222 0.000 1.365 207 Y CB 1.185 39.824 38.460 0.298 0.000 1.233 207 Y HN 0.642 nan 8.280 nan 0.000 0.529 208 A N 2.380 125.451 122.820 0.417 0.000 2.469 208 A HA 0.702 5.022 4.320 -0.001 0.000 0.299 208 A C -1.383 176.413 177.584 0.353 0.000 1.098 208 A CA -0.825 51.409 52.037 0.328 0.000 0.737 208 A CB 1.075 20.214 19.000 0.233 0.000 1.312 208 A HN 0.450 nan 8.150 nan 0.000 0.414 209 V N 3.305 123.321 119.914 0.171 0.000 2.338 209 V HA 0.135 4.255 4.120 -0.001 0.000 0.255 209 V C 0.856 176.943 176.094 -0.011 0.000 1.082 209 V CA 0.091 62.420 62.300 0.047 0.000 0.951 209 V CB -0.602 31.215 31.823 -0.010 0.000 1.102 209 V HN 0.992 nan 8.190 nan 0.000 0.489 210 H N 3.090 122.117 119.070 -0.072 0.000 2.551 210 H HA 0.238 4.793 4.556 -0.001 0.000 0.266 210 H C 1.100 176.367 175.328 -0.103 0.000 0.964 210 H CA 0.699 56.703 56.048 -0.073 0.000 1.180 210 H CB 1.232 30.943 29.762 -0.085 0.000 1.408 210 H HN 0.681 nan 8.280 nan 0.000 0.563 211 G N 0.431 109.188 108.800 -0.072 0.000 2.620 211 G HA2 0.439 4.398 3.960 -0.001 0.000 0.301 211 G HA3 0.439 4.398 3.960 -0.001 0.000 0.301 211 G C -1.372 173.552 174.900 0.039 0.000 1.347 211 G CA -0.352 44.711 45.100 -0.061 0.000 0.971 211 G HN -0.020 nan 8.290 nan 0.000 0.488 212 V N 1.442 121.440 119.914 0.141 0.000 2.357 212 V HA 0.346 4.465 4.120 -0.001 0.000 0.284 212 V C 0.493 176.699 176.094 0.187 0.000 1.018 212 V CA -0.642 61.726 62.300 0.113 0.000 0.841 212 V CB 1.387 33.200 31.823 -0.016 0.000 0.991 212 V HN 0.818 nan 8.190 nan 0.000 0.437 213 T N 3.615 118.291 114.554 0.204 0.000 2.871 213 T HA 0.051 4.401 4.350 -0.001 0.000 0.296 213 T C 1.033 175.669 174.700 -0.107 0.000 0.998 213 T CA 0.838 62.885 62.100 -0.088 0.000 1.162 213 T CB 0.954 69.794 68.868 -0.047 0.000 0.947 213 T HN 0.829 nan 8.240 nan 0.000 0.536 214 S N 2.459 118.016 115.700 -0.239 0.000 2.979 214 S HA 0.467 4.937 4.470 -0.001 0.000 0.243 214 S C -0.145 174.526 174.600 0.117 0.000 1.036 214 S CA -0.362 57.859 58.200 0.035 0.000 0.846 214 S CB 0.207 63.426 63.200 0.030 0.000 0.806 214 S HN 0.690 nan 8.310 nan 0.000 0.568 215 F N -0.000 119.813 119.950 -0.228 0.000 2.713 215 F HA 0.703 5.229 4.527 -0.001 0.000 0.311 215 F C -0.153 175.554 175.800 -0.155 0.000 1.141 215 F CA -0.628 57.257 58.000 -0.191 0.000 0.939 215 F CB 1.171 40.050 39.000 -0.202 0.000 1.325 215 F HN 0.036 nan 8.300 nan 0.000 0.453 216 V N -0.182 119.876 119.914 0.241 0.000 5.259 216 V HA 0.570 4.689 4.120 -0.001 0.000 0.136 216 V C 1.013 177.447 176.094 0.566 0.000 0.888 216 V CA -0.192 62.308 62.300 0.333 0.000 1.412 216 V CB 0.291 32.215 31.823 0.167 0.000 2.358 216 V HN 0.831 nan 8.190 nan 0.000 0.398 217 R N -0.443 120.144 120.500 0.144 0.000 2.279 217 R HA 0.473 4.813 4.340 -0.001 0.000 0.195 217 R C 2.101 178.424 176.300 0.040 0.000 0.905 217 R CA 0.263 56.409 56.100 0.076 0.000 1.044 217 R CB 0.295 30.626 30.300 0.053 0.000 1.056 217 R HN 0.486 nan 8.270 nan 0.000 0.535 218 L N 0.176 121.409 121.223 0.017 0.000 2.217 218 L HA 0.046 4.385 4.340 -0.001 0.000 0.211 218 L C 0.599 177.471 176.870 0.003 0.000 1.107 218 L CA 1.124 55.959 54.840 -0.009 0.000 0.783 218 L CB 0.097 42.127 42.059 -0.049 0.000 0.919 218 L HN 0.363 nan 8.230 nan 0.000 0.442 219 G N -3.063 105.751 108.800 0.024 0.000 2.359 219 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.293 219 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.293 219 G C -0.594 174.335 174.900 0.048 0.000 1.300 219 G CA -0.268 44.851 45.100 0.031 0.000 0.888 219 G HN -0.141 nan 8.290 nan 0.000 0.541 220 c N 0.395 119.022 118.600 0.046 0.000 2.449 220 c HA 0.584 5.153 4.570 -0.001 0.000 0.322 220 c C 0.515 174.632 174.090 0.045 0.000 1.309 220 c CA 0.399 56.761 56.329 0.056 0.000 1.657 220 c CB -2.339 40.203 42.510 0.053 0.000 1.718 220 c HN 1.047 nan 8.230 nan 0.000 0.596 221 V N -0.445 119.454 119.914 -0.024 0.000 2.402 221 V HA -0.016 4.103 4.120 -0.001 0.000 0.262 221 V C -0.054 175.977 176.094 -0.105 0.000 1.828 221 V CA -0.605 61.652 62.300 -0.070 0.000 0.730 221 V CB -0.265 31.499 31.823 -0.099 0.000 1.288 221 V HN 0.314 nan 8.190 nan 0.000 0.484 222 T N 5.890 120.374 114.554 -0.116 0.000 2.908 222 T HA 0.337 4.687 4.350 -0.001 0.000 0.301 222 T C 0.982 175.527 174.700 -0.259 0.000 1.019 222 T CA 0.881 62.893 62.100 -0.148 0.000 1.152 222 T CB 0.112 68.903 68.868 -0.128 0.000 0.966 222 T HN 0.865 nan 8.240 nan 0.000 0.540 223 R N 0.267 120.573 120.500 -0.324 0.000 3.951 223 R HA -0.128 4.211 4.340 -0.001 0.000 0.352 223 R C -0.345 175.639 176.300 -0.527 0.000 1.178 223 R CA 0.799 56.513 56.100 -0.644 0.000 0.949 223 R CB -0.828 28.914 30.300 -0.930 0.000 1.452 223 R HN 0.410 nan 8.270 nan 0.000 0.540 224 K N 0.624 120.815 120.400 -0.348 0.000 2.602 224 K HA 0.269 4.589 4.320 -0.001 0.000 0.201 224 K C -2.504 174.159 176.600 0.106 0.000 1.070 224 K CA -1.760 54.279 56.287 -0.412 0.000 1.026 224 K CB 1.336 33.501 32.500 -0.560 0.000 1.534 224 K HN 0.003 nan 8.250 nan 0.000 0.560 225 P HA -0.034 nan 4.420 nan 0.000 0.268 225 P C -0.086 177.417 177.300 0.338 0.000 1.208 225 P CA 0.136 63.424 63.100 0.314 0.000 0.777 225 P CB 0.311 32.203 31.700 0.320 0.000 0.875 226 T N 1.154 115.792 114.554 0.141 0.000 2.940 226 T HA 0.181 4.530 4.350 -0.001 0.000 0.309 226 T C 0.328 174.826 174.700 -0.336 0.000 1.056 226 T CA -0.000 62.029 62.100 -0.118 0.000 1.137 226 T CB -0.001 68.754 68.868 -0.187 0.000 0.976 226 T HN 0.087 nan 8.240 nan 0.000 0.547 227 V N 3.781 123.213 119.914 -0.803 0.000 2.581 227 V HA 0.636 4.755 4.120 -0.001 0.000 0.303 227 V C -0.586 174.925 176.094 -0.972 0.000 1.041 227 V CA -0.793 60.955 62.300 -0.920 0.000 0.907 227 V CB 1.176 31.954 31.823 -1.743 0.000 0.994 227 V HN 0.755 nan 8.190 nan 0.000 0.442 228 F N 0.258 120.009 119.950 -0.331 0.000 2.577 228 F HA 0.498 5.025 4.527 -0.001 0.000 0.318 228 F C 0.670 176.387 175.800 -0.138 0.000 1.065 228 F CA -0.790 57.097 58.000 -0.189 0.000 0.929 228 F CB 1.939 40.866 39.000 -0.122 0.000 1.237 228 F HN 0.317 nan 8.300 nan 0.000 0.468 229 T N 1.682 116.279 114.554 0.072 0.000 2.870 229 T HA 0.117 4.467 4.350 -0.001 0.000 0.300 229 T C 0.157 174.913 174.700 0.093 0.000 0.989 229 T CA -0.309 61.806 62.100 0.025 0.000 1.139 229 T CB 0.257 69.046 68.868 -0.132 0.000 0.920 229 T HN 0.459 nan 8.240 nan 0.000 0.537 230 R N 3.617 124.202 120.500 0.142 0.000 2.291 230 R HA 0.198 4.537 4.340 -0.001 0.000 0.333 230 R C 1.030 177.447 176.300 0.194 0.000 1.082 230 R CA -0.266 55.914 56.100 0.133 0.000 0.948 230 R CB -0.089 30.265 30.300 0.089 0.000 1.009 230 R HN 0.522 nan 8.270 nan 0.000 0.460 231 V N 3.107 123.088 119.914 0.112 0.000 2.332 231 V HA -0.297 3.822 4.120 -0.001 0.000 0.248 231 V C 2.113 178.277 176.094 0.118 0.000 1.055 231 V CA 2.393 64.760 62.300 0.111 0.000 1.038 231 V CB -0.416 31.413 31.823 0.010 0.000 0.651 231 V HN 0.955 nan 8.190 nan 0.000 0.450 232 S N 0.613 116.328 115.700 0.026 0.000 2.507 232 S HA 0.007 4.477 4.470 -0.001 0.000 0.235 232 S C 1.822 176.417 174.600 -0.007 0.000 0.988 232 S CA 0.966 59.162 58.200 -0.007 0.000 0.944 232 S CB -0.295 62.881 63.200 -0.040 0.000 0.762 232 S HN 0.577 nan 8.310 nan 0.000 0.526 233 A N -0.067 122.745 122.820 -0.013 0.000 2.169 233 A HA 0.306 4.625 4.320 -0.001 0.000 0.212 233 A C 1.141 178.501 177.584 -0.372 0.000 1.153 233 A CA 0.307 52.213 52.037 -0.219 0.000 0.756 233 A CB -0.485 18.303 19.000 -0.354 0.000 0.813 233 A HN 0.644 nan 8.150 nan 0.000 0.471 234 Y N -1.053 119.274 120.300 0.046 0.000 2.612 234 Y HA 0.240 4.790 4.550 -0.001 0.000 0.250 234 Y C 1.569 177.584 175.900 0.191 0.000 1.175 234 Y CA -0.807 57.383 58.100 0.149 0.000 1.205 234 Y CB 0.353 38.904 38.460 0.151 0.000 1.201 234 Y HN 0.132 nan 8.280 nan 0.000 0.532 235 I N -0.569 120.108 120.570 0.179 0.000 2.127 235 I HA -0.287 3.883 4.170 -0.001 0.000 0.241 235 I C 2.132 178.301 176.117 0.087 0.000 1.075 235 I CA 1.383 62.748 61.300 0.107 0.000 1.334 235 I CB -1.278 36.744 38.000 0.036 0.000 1.040 235 I HN 0.123 nan 8.210 nan 0.000 0.405 236 S N -0.069 115.681 115.700 0.084 0.000 2.359 236 S HA -0.251 4.218 4.470 -0.001 0.000 0.224 236 S C 1.702 176.357 174.600 0.092 0.000 1.035 236 S CA 1.538 59.774 58.200 0.060 0.000 1.018 236 S CB -0.605 62.627 63.200 0.054 0.000 0.876 236 S HN 0.598 nan 8.310 nan 0.000 0.448 237 W N 2.134 123.459 121.300 0.041 0.000 2.335 237 W HA -0.135 4.525 4.660 -0.001 0.000 0.311 237 W C 1.767 178.287 176.519 0.002 0.000 1.213 237 W CA 1.208 58.593 57.345 0.066 0.000 1.274 237 W CB -0.576 29.035 29.460 0.251 0.000 1.148 237 W HN 0.202 nan 8.180 nan 0.000 0.498 238 I N 0.913 121.489 120.570 0.010 0.000 2.142 238 I HA -0.409 3.760 4.170 -0.001 0.000 0.240 238 I C 2.276 178.157 176.117 -0.394 0.000 1.078 238 I CA 1.780 62.916 61.300 -0.272 0.000 1.343 238 I CB -0.849 37.139 38.000 -0.020 0.000 1.046 238 I HN 0.025 nan 8.210 nan 0.000 0.405 239 N N 1.042 119.608 118.700 -0.224 0.000 2.094 239 N HA -0.194 4.545 4.740 -0.001 0.000 0.191 239 N C 1.583 176.926 175.510 -0.278 0.000 1.023 239 N CA 1.371 54.286 53.050 -0.225 0.000 0.857 239 N CB -0.702 37.710 38.487 -0.124 0.000 1.013 239 N HN 0.344 nan 8.380 nan 0.000 0.426 240 N N 0.483 119.013 118.700 -0.283 0.000 2.120 240 N HA -0.075 4.665 4.740 -0.001 0.000 0.188 240 N C 1.868 177.157 175.510 -0.370 0.000 1.024 240 N CA 0.533 53.421 53.050 -0.270 0.000 0.852 240 N CB -0.520 37.831 38.487 -0.227 0.000 1.003 240 N HN 0.045 nan 8.380 nan 0.000 0.424 241 V N 1.422 120.973 119.914 -0.604 0.000 2.295 241 V HA -0.150 3.969 4.120 -0.001 0.000 0.246 241 V C 2.233 177.976 176.094 -0.585 0.000 1.049 241 V CA 1.207 63.119 62.300 -0.646 0.000 1.024 241 V CB -0.359 30.868 31.823 -0.992 0.000 0.648 241 V HN 0.224 nan 8.190 nan 0.000 0.447 242 I N 0.461 120.594 120.570 -0.728 0.000 2.252 242 I HA -0.199 3.970 4.170 -0.001 0.000 0.245 242 I C 2.607 178.552 176.117 -0.287 0.000 1.102 242 I CA 1.353 62.193 61.300 -0.768 0.000 1.385 242 I CB -0.548 36.953 38.000 -0.831 0.000 1.064 242 I HN 0.279 nan 8.210 nan 0.000 0.414 243 A N 0.309 122.991 122.820 -0.231 0.000 2.076 243 A HA -0.186 4.133 4.320 -0.001 0.000 0.220 243 A C 2.175 179.716 177.584 -0.072 0.000 1.160 243 A CA 2.130 54.096 52.037 -0.118 0.000 0.653 243 A CB -0.488 18.442 19.000 -0.116 0.000 0.801 243 A HN 0.543 nan 8.150 nan 0.000 0.455 244 S N -1.980 113.668 115.700 -0.087 0.000 2.701 244 S HA 0.268 4.737 4.470 -0.001 0.000 0.242 244 S C 0.262 174.874 174.600 0.021 0.000 1.025 244 S CA -0.714 57.463 58.200 -0.037 0.000 1.016 244 S CB 0.043 63.206 63.200 -0.061 0.000 0.977 244 S HN 0.473 nan 8.310 nan 0.000 0.546 245 N N 0.000 118.752 118.700 0.087 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.184 53.050 0.224 0.000 0.885 245 N CB 0.000 38.720 38.487 0.388 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667