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 1klg_1_D DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPMPDD LHKSSEFTGT MGNMKYLYDD HYVSATKVKS VDSFFKWDLI DATA SEQUENCE YNISDKKLKN YDKVKTELLN EDLAKKYKDE VVDVYGSNYY VNcYFSSKXX DATA SEQUENCE XXXXXXGKTc MYGGITKHEG NHFDNGNLQN VLVRVYENKR NTISFEVQTD DATA SEQUENCE KKSVTAQELD IKARNFLINK KNLYEFNSSP YETGYIKFIE NNGNTFWYDM DATA SEQUENCE MPAPGDKFDQ SKYLMMYNDN KTVDSKSVKI EVHLTTKNG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.609 176.600 0.015 0.000 1.382 1 E CA 0.000 56.405 56.400 0.008 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 S N -0.498 115.219 115.700 0.030 0.000 2.632 2 S HA 0.492 4.962 4.470 -0.000 0.000 0.271 2 S C 0.461 175.092 174.600 0.051 0.000 1.260 2 S CA 0.074 58.305 58.200 0.052 0.000 1.010 2 S CB 1.251 64.493 63.200 0.070 0.000 0.965 2 S HN 0.939 nan 8.310 nan 0.000 0.534 3 Q N 1.119 120.960 119.800 0.069 0.000 2.289 3 Q HA 0.229 4.569 4.340 -0.000 0.000 0.273 3 Q C -2.456 173.631 176.000 0.145 0.000 1.029 3 Q CA -1.555 54.286 55.803 0.064 0.000 0.896 3 Q CB -0.068 28.661 28.738 -0.015 0.000 1.182 3 Q HN 0.390 nan 8.270 nan 0.000 0.385 4 P HA 0.002 nan 4.420 nan 0.000 0.267 4 P C -1.119 176.302 177.300 0.200 0.000 1.209 4 P CA -0.011 63.159 63.100 0.118 0.000 0.763 4 P CB 0.491 32.237 31.700 0.076 0.000 0.816 5 D N 4.455 124.852 120.400 -0.005 0.000 2.419 5 D HA 0.037 4.677 4.640 -0.000 0.000 0.236 5 D C -1.823 174.209 176.300 -0.445 0.000 1.165 5 D CA -0.684 53.111 54.000 -0.342 0.000 0.882 5 D CB -0.286 40.286 40.800 -0.380 0.000 1.201 5 D HN 0.307 nan 8.370 nan 0.000 0.443 6 P HA 0.118 nan 4.420 nan 0.000 0.279 6 P C -0.558 176.465 177.300 -0.462 0.000 1.239 6 P CA -0.482 62.150 63.100 -0.779 0.000 0.789 6 P CB 0.790 31.581 31.700 -1.515 0.000 0.933 7 M N 3.757 123.217 119.600 -0.233 0.000 2.409 7 M HA 0.261 4.741 4.480 -0.000 0.000 0.329 7 M C -1.456 174.784 176.300 -0.101 0.000 1.180 7 M CA -2.735 52.485 55.300 -0.133 0.000 1.053 7 M CB 0.560 33.119 32.600 -0.067 0.000 1.586 7 M HN 0.128 nan 8.290 nan 0.000 0.461 8 P HA -0.202 nan 4.420 nan 0.000 0.218 8 P C 0.240 177.546 177.300 0.010 0.000 1.154 8 P CA 1.639 64.732 63.100 -0.011 0.000 0.872 8 P CB 0.184 31.889 31.700 0.009 0.000 0.790 9 D N -1.627 118.780 120.400 0.011 0.000 2.350 9 D HA -0.108 4.532 4.640 -0.000 0.000 0.216 9 D C 1.182 177.511 176.300 0.048 0.000 0.968 9 D CA 0.859 54.880 54.000 0.035 0.000 0.894 9 D CB -0.559 40.258 40.800 0.029 0.000 0.909 9 D HN 0.232 nan 8.370 nan 0.000 0.520 10 D N -0.413 119.999 120.400 0.020 0.000 2.323 10 D HA 0.061 4.701 4.640 -0.000 0.000 0.209 10 D C 0.484 176.821 176.300 0.062 0.000 0.973 10 D CA 0.270 54.297 54.000 0.047 0.000 0.874 10 D CB 0.381 41.187 40.800 0.010 0.000 0.930 10 D HN 0.234 nan 8.370 nan 0.000 0.521 11 L N 0.286 121.529 121.223 0.033 0.000 2.334 11 L HA 0.327 4.667 4.340 -0.000 0.000 0.275 11 L C 0.376 177.353 176.870 0.178 0.000 1.036 11 L CA -0.758 54.121 54.840 0.065 0.000 0.807 11 L CB 1.376 43.464 42.059 0.048 0.000 1.231 11 L HN -0.086 nan 8.230 nan 0.000 0.438 12 H N 1.173 120.335 119.070 0.153 0.000 2.764 12 H HA 0.131 4.687 4.556 -0.000 0.000 0.341 12 H C -0.692 174.709 175.328 0.121 0.000 1.072 12 H CA -0.542 55.587 56.048 0.135 0.000 1.444 12 H CB 0.853 30.700 29.762 0.142 0.000 1.458 12 H HN 0.288 nan 8.280 nan 0.000 0.572 13 K N 1.217 121.755 120.400 0.229 0.000 2.213 13 K HA 0.061 4.381 4.320 -0.000 0.000 0.270 13 K C 0.899 177.596 176.600 0.161 0.000 1.002 13 K CA -0.386 56.001 56.287 0.167 0.000 0.868 13 K CB 1.518 34.095 32.500 0.129 0.000 1.093 13 K HN 0.622 nan 8.250 nan 0.000 0.454 14 S N 0.692 116.487 115.700 0.158 0.000 2.399 14 S HA -0.208 4.262 4.470 -0.000 0.000 0.231 14 S C 1.757 176.463 174.600 0.176 0.000 1.022 14 S CA 1.401 59.706 58.200 0.174 0.000 0.983 14 S CB -0.438 62.857 63.200 0.158 0.000 0.803 14 S HN 0.588 nan 8.310 nan 0.000 0.480 15 S N 1.689 117.464 115.700 0.124 0.000 2.469 15 S HA -0.047 4.423 4.470 -0.000 0.000 0.238 15 S C 1.332 175.981 174.600 0.082 0.000 0.998 15 S CA 0.877 59.130 58.200 0.088 0.000 0.957 15 S CB -0.552 62.688 63.200 0.068 0.000 0.764 15 S HN 0.741 nan 8.310 nan 0.000 0.514 16 E N -0.239 120.027 120.200 0.110 0.000 2.481 16 E HA 0.243 4.593 4.350 -0.000 0.000 0.198 16 E C -0.640 176.034 176.600 0.124 0.000 1.027 16 E CA -0.369 56.085 56.400 0.091 0.000 0.900 16 E CB 0.217 29.969 29.700 0.087 0.000 0.993 16 E HN 0.605 nan 8.360 nan 0.000 0.482 17 F N 0.841 120.784 119.950 -0.011 0.000 2.404 17 F HA 0.212 4.739 4.527 -0.000 0.000 0.354 17 F C 0.857 176.642 175.800 -0.025 0.000 1.122 17 F CA -0.220 57.763 58.000 -0.028 0.000 1.080 17 F CB 1.435 40.407 39.000 -0.048 0.000 1.131 17 F HN -0.287 nan 8.300 nan 0.000 0.471 18 T N 4.087 118.232 114.554 -0.681 0.000 3.037 18 T HA 0.187 4.537 4.350 -0.000 0.000 0.252 18 T C 1.331 175.558 174.700 -0.790 0.000 1.073 18 T CA 0.607 62.373 62.100 -0.557 0.000 1.091 18 T CB -0.182 68.509 68.868 -0.294 0.000 0.935 18 T HN 0.724 nan 8.240 nan 0.000 0.488 19 G N 1.361 109.282 108.800 -1.466 0.000 2.441 19 G HA2 0.242 4.202 3.960 -0.000 0.000 0.258 19 G HA3 0.242 4.202 3.960 -0.000 0.000 0.258 19 G C -0.390 174.175 174.900 -0.558 0.000 1.487 19 G CA -0.180 44.379 45.100 -0.902 0.000 1.058 19 G HN 0.265 nan 8.290 nan 0.000 0.552 20 T N 0.981 115.485 114.554 -0.083 0.000 2.770 20 T HA 0.197 4.547 4.350 -0.000 0.000 0.297 20 T C 1.201 175.955 174.700 0.090 0.000 0.997 20 T CA -0.372 61.664 62.100 -0.107 0.000 0.949 20 T CB 1.343 70.049 68.868 -0.269 0.000 0.941 20 T HN 0.354 nan 8.240 nan 0.000 0.457 21 M N 3.442 123.104 119.600 0.102 0.000 2.346 21 M HA 0.030 4.510 4.480 -0.000 0.000 0.263 21 M C 2.147 178.360 176.300 -0.145 0.000 1.064 21 M CA 1.363 56.650 55.300 -0.022 0.000 1.083 21 M CB -0.863 31.764 32.600 0.045 0.000 1.399 21 M HN 0.719 nan 8.290 nan 0.000 0.435 22 G N -0.130 108.560 108.800 -0.184 0.000 2.462 22 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 22 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 22 G C 1.376 176.282 174.900 0.010 0.000 1.121 22 G CA 0.906 45.965 45.100 -0.068 0.000 0.758 22 G HN 0.522 nan 8.290 nan 0.000 0.559 23 N N -0.123 118.571 118.700 -0.011 0.000 2.459 23 N HA -0.028 4.712 4.740 -0.000 0.000 0.181 23 N C 1.908 177.497 175.510 0.132 0.000 1.046 23 N CA 0.941 54.066 53.050 0.126 0.000 0.904 23 N CB -0.009 38.626 38.487 0.246 0.000 0.964 23 N HN 0.389 nan 8.380 nan 0.000 0.444 24 M N 0.973 120.397 119.600 -0.294 0.000 2.429 24 M HA 0.075 4.555 4.480 -0.000 0.000 0.265 24 M C 1.886 177.989 176.300 -0.328 0.000 1.120 24 M CA 1.322 56.244 55.300 -0.631 0.000 1.173 24 M CB -0.079 31.727 32.600 -1.322 0.000 1.343 24 M HN -0.161 nan 8.290 nan 0.000 0.464 25 K N -0.936 119.338 120.400 -0.210 0.000 2.063 25 K HA -0.263 4.057 4.320 -0.000 0.000 0.208 25 K C 2.108 178.820 176.600 0.187 0.000 1.048 25 K CA 1.973 58.328 56.287 0.112 0.000 0.928 25 K CB -0.678 31.949 32.500 0.212 0.000 0.713 25 K HN 0.460 nan 8.250 nan 0.000 0.442 26 Y N 1.661 121.970 120.300 0.015 0.000 2.181 26 Y HA -0.242 4.308 4.550 -0.000 0.000 0.284 26 Y C 1.602 177.363 175.900 -0.232 0.000 1.179 26 Y CA 1.762 59.827 58.100 -0.058 0.000 1.179 26 Y CB -0.188 38.233 38.460 -0.065 0.000 0.973 26 Y HN 0.068 nan 8.280 nan 0.000 0.519 27 L N -1.627 119.474 121.223 -0.203 0.000 2.376 27 L HA -0.162 4.178 4.340 -0.000 0.000 0.219 27 L C 0.927 177.601 176.870 -0.327 0.000 1.133 27 L CA 1.054 55.674 54.840 -0.367 0.000 0.816 27 L CB -0.376 41.538 42.059 -0.242 0.000 0.933 27 L HN 0.257 nan 8.230 nan 0.000 0.449 28 Y N -2.644 117.760 120.300 0.172 0.000 2.527 28 Y HA 0.186 4.736 4.550 -0.000 0.000 0.247 28 Y C 0.405 176.465 175.900 0.268 0.000 1.138 28 Y CA -0.907 57.364 58.100 0.285 0.000 1.228 28 Y CB 0.474 39.148 38.460 0.358 0.000 1.252 28 Y HN -0.084 nan 8.280 nan 0.000 0.531 29 D N 1.636 122.219 120.400 0.306 0.000 2.468 29 D HA 0.091 4.731 4.640 -0.000 0.000 0.218 29 D C -0.190 176.251 176.300 0.235 0.000 1.155 29 D CA 0.179 54.335 54.000 0.261 0.000 0.924 29 D CB -0.143 40.788 40.800 0.219 0.000 1.029 29 D HN 0.189 nan 8.370 nan 0.000 0.515 30 D N 2.424 122.994 120.400 0.283 0.000 2.708 30 D HA -0.301 4.338 4.640 -0.000 0.000 0.236 30 D C -1.212 175.209 176.300 0.202 0.000 1.146 30 D CA 0.921 55.086 54.000 0.274 0.000 0.662 30 D CB -1.510 39.404 40.800 0.189 0.000 1.059 30 D HN 0.591 nan 8.370 nan 0.000 0.428 31 H N 0.642 119.785 119.070 0.122 0.000 2.727 31 H HA 0.582 5.138 4.556 -0.000 0.000 0.330 31 H C -0.910 174.443 175.328 0.041 0.000 0.986 31 H CA -0.421 55.584 56.048 -0.072 0.000 1.251 31 H CB 0.511 30.137 29.762 -0.227 0.000 1.493 31 H HN 0.176 nan 8.280 nan 0.000 0.515 32 Y N 1.331 121.335 120.300 -0.494 0.000 2.717 32 Y HA 0.422 4.972 4.550 -0.000 0.000 0.345 32 Y C -2.418 173.210 175.900 -0.455 0.000 1.187 32 Y CA -1.344 56.458 58.100 -0.497 0.000 1.128 32 Y CB -0.043 38.130 38.460 -0.479 0.000 1.360 32 Y HN 0.324 nan 8.280 nan 0.000 0.467 33 V N 2.651 122.394 119.914 -0.285 0.000 2.427 33 V HA 0.720 4.840 4.120 -0.000 0.000 0.286 33 V C -0.423 175.572 176.094 -0.166 0.000 1.034 33 V CA -0.095 62.080 62.300 -0.209 0.000 0.893 33 V CB 1.348 33.031 31.823 -0.233 0.000 0.982 33 V HN 0.813 nan 8.190 nan 0.000 0.452 34 S N 3.666 119.341 115.700 -0.042 0.000 2.571 34 S HA 0.893 5.363 4.470 -0.000 0.000 0.284 34 S C -0.778 173.854 174.600 0.054 0.000 1.128 34 S CA 0.098 58.317 58.200 0.032 0.000 0.970 34 S CB 1.521 64.836 63.200 0.193 0.000 1.039 34 S HN 1.260 nan 8.310 nan 0.000 0.485 35 A N 3.134 125.984 122.820 0.051 0.000 2.574 35 A HA 0.809 5.129 4.320 -0.000 0.000 0.297 35 A C -0.773 176.849 177.584 0.064 0.000 1.062 35 A CA -0.681 51.377 52.037 0.035 0.000 0.686 35 A CB 1.802 20.787 19.000 -0.025 0.000 1.285 35 A HN 0.656 nan 8.150 nan 0.000 0.403 36 T N 1.404 115.999 114.554 0.068 0.000 2.841 36 T HA 0.561 4.911 4.350 -0.000 0.000 0.283 36 T C -0.480 174.220 174.700 0.000 0.000 1.000 36 T CA -0.543 61.618 62.100 0.102 0.000 0.977 36 T CB 1.102 70.042 68.868 0.120 0.000 0.979 36 T HN 0.718 nan 8.240 nan 0.000 0.446 37 K N 1.209 121.562 120.400 -0.079 0.000 3.974 37 K HA -0.099 4.221 4.320 -0.000 0.000 0.280 37 K C -0.330 176.226 176.600 -0.073 0.000 0.949 37 K CA 0.126 56.264 56.287 -0.248 0.000 0.817 37 K CB -1.480 30.779 32.500 -0.403 0.000 1.535 37 K HN 0.551 nan 8.250 nan 0.000 0.444 38 V N -2.323 117.597 119.914 0.010 0.000 3.102 38 V HA 0.739 4.859 4.120 -0.000 0.000 0.312 38 V C -0.444 175.773 176.094 0.204 0.000 1.135 38 V CA -1.041 61.316 62.300 0.095 0.000 1.022 38 V CB 2.427 34.318 31.823 0.113 0.000 1.056 38 V HN 0.308 nan 8.190 nan 0.000 0.436 39 K N 1.334 121.879 120.400 0.242 0.000 2.468 39 K HA 0.580 4.900 4.320 -0.000 0.000 0.252 39 K C -0.009 176.600 176.600 0.014 0.000 0.932 39 K CA -0.123 56.290 56.287 0.210 0.000 0.794 39 K CB 2.270 34.819 32.500 0.081 0.000 1.241 39 K HN 1.275 nan 8.250 nan 0.000 0.428 40 S N 1.506 116.987 115.700 -0.365 0.000 2.558 40 S HA 0.004 4.473 4.470 -0.000 0.000 0.287 40 S C 0.833 175.213 174.600 -0.366 0.000 1.321 40 S CA 0.076 57.740 58.200 -0.894 0.000 1.048 40 S CB 0.747 63.487 63.200 -0.766 0.000 0.844 40 S HN 0.581 nan 8.310 nan 0.000 0.512 41 V N -1.767 117.954 119.914 -0.321 0.000 3.432 41 V HA 0.492 4.612 4.120 -0.000 0.000 0.298 41 V C 0.016 176.027 176.094 -0.138 0.000 1.464 41 V CA 0.326 62.532 62.300 -0.158 0.000 1.046 41 V CB -0.438 31.333 31.823 -0.087 0.000 0.887 41 V HN 0.905 nan 8.190 nan 0.000 0.441 42 D N -0.765 119.521 120.400 -0.191 0.000 2.792 42 D HA 0.570 5.210 4.640 -0.000 0.000 0.335 42 D C -1.500 174.693 176.300 -0.178 0.000 1.353 42 D CA 0.453 54.368 54.000 -0.142 0.000 0.839 42 D CB 1.823 42.568 40.800 -0.092 0.000 1.396 42 D HN 0.200 nan 8.370 nan 0.000 0.479 43 S N 0.396 116.014 115.700 -0.137 0.000 2.582 43 S HA 0.304 4.774 4.470 -0.000 0.000 0.287 43 S C -0.631 173.897 174.600 -0.120 0.000 1.146 43 S CA -0.608 57.502 58.200 -0.151 0.000 0.941 43 S CB 0.306 63.421 63.200 -0.142 0.000 1.115 43 S HN 0.418 nan 8.310 nan 0.000 0.458 44 F N 4.740 124.497 119.950 -0.322 0.000 2.104 44 F HA 0.491 5.018 4.527 -0.000 0.000 0.288 44 F C 0.184 175.662 175.800 -0.538 0.000 1.107 44 F CA 0.680 58.436 58.000 -0.406 0.000 1.208 44 F CB 0.197 38.951 39.000 -0.410 0.000 1.033 44 F HN 0.597 nan 8.300 nan 0.000 0.478 45 F N 0.256 119.908 119.950 -0.497 0.000 2.541 45 F HA 0.290 4.817 4.527 -0.000 0.000 0.331 45 F C 1.294 176.665 175.800 -0.715 0.000 1.057 45 F CA -1.129 56.359 58.000 -0.854 0.000 0.975 45 F CB 1.312 39.385 39.000 -1.546 0.000 1.246 45 F HN -0.341 nan 8.300 nan 0.000 0.484 46 K N 0.762 120.987 120.400 -0.290 0.000 2.160 46 K HA -0.215 4.105 4.320 -0.000 0.000 0.206 46 K C 1.190 177.806 176.600 0.027 0.000 1.047 46 K CA 2.233 58.479 56.287 -0.069 0.000 0.930 46 K CB -0.147 32.408 32.500 0.091 0.000 0.720 46 K HN 0.752 nan 8.250 nan 0.000 0.450 47 W N 1.594 122.966 121.300 0.120 0.000 3.353 47 W HA 0.164 4.824 4.660 -0.000 0.000 0.304 47 W C -0.440 176.144 176.519 0.109 0.000 1.273 47 W CA -0.544 56.862 57.345 0.103 0.000 1.773 47 W CB -0.313 29.202 29.460 0.092 0.000 1.095 47 W HN -0.085 nan 8.180 nan 0.000 0.676 48 D N 0.413 120.740 120.400 -0.123 0.000 2.477 48 D HA 0.638 5.278 4.640 -0.000 0.000 0.234 48 D C -1.067 175.186 176.300 -0.080 0.000 1.048 48 D CA -0.703 53.269 54.000 -0.046 0.000 0.959 48 D CB 1.651 42.383 40.800 -0.115 0.000 1.408 48 D HN 0.044 nan 8.370 nan 0.000 0.496 49 L N 0.206 121.386 121.223 -0.072 0.000 2.401 49 L HA 0.535 4.874 4.340 -0.000 0.000 0.266 49 L C -0.740 175.992 176.870 -0.229 0.000 0.991 49 L CA -1.073 53.673 54.840 -0.157 0.000 0.818 49 L CB 1.983 43.986 42.059 -0.094 0.000 1.321 49 L HN 0.413 nan 8.230 nan 0.000 0.413 50 I N 1.886 122.235 120.570 -0.368 0.000 2.404 50 I HA 0.422 4.592 4.170 -0.000 0.000 0.293 50 I C -1.130 174.769 176.117 -0.363 0.000 0.992 50 I CA -0.492 60.598 61.300 -0.350 0.000 1.149 50 I CB 1.502 39.278 38.000 -0.374 0.000 1.315 50 I HN 0.376 nan 8.210 nan 0.000 0.446 51 Y N 3.507 123.731 120.300 -0.126 0.000 2.536 51 Y HA 0.368 4.918 4.550 -0.000 0.000 0.347 51 Y C 0.173 176.065 175.900 -0.012 0.000 1.000 51 Y CA -1.066 57.001 58.100 -0.054 0.000 1.051 51 Y CB 1.381 39.816 38.460 -0.043 0.000 1.259 51 Y HN 0.398 nan 8.280 nan 0.000 0.468 52 N N 3.180 121.988 118.700 0.179 0.000 2.719 52 N HA 0.329 5.069 4.740 -0.000 0.000 0.243 52 N C -1.289 174.300 175.510 0.131 0.000 1.104 52 N CA 0.174 53.301 53.050 0.128 0.000 0.981 52 N CB 0.048 38.584 38.487 0.082 0.000 1.290 52 N HN 0.513 nan 8.380 nan 0.000 0.513 53 I N 0.759 121.421 120.570 0.153 0.000 2.410 53 I HA 0.206 4.376 4.170 -0.000 0.000 0.286 53 I C 0.225 176.438 176.117 0.161 0.000 1.009 53 I CA -0.501 60.881 61.300 0.137 0.000 1.111 53 I CB 1.627 39.707 38.000 0.134 0.000 1.262 53 I HN 0.028 nan 8.210 nan 0.000 0.443 54 S N 3.218 118.936 115.700 0.029 0.000 2.616 54 S HA 0.138 4.608 4.470 -0.000 0.000 0.277 54 S C -0.199 174.189 174.600 -0.352 0.000 1.234 54 S CA -0.441 57.680 58.200 -0.131 0.000 1.028 54 S CB 1.119 64.257 63.200 -0.102 0.000 0.988 54 S HN 0.592 nan 8.310 nan 0.000 0.522 55 D N 2.159 122.076 120.400 -0.805 0.000 2.416 55 D HA 0.080 4.720 4.640 -0.000 0.000 0.240 55 D C 1.026 177.111 176.300 -0.358 0.000 1.250 55 D CA -0.191 53.283 54.000 -0.876 0.000 0.967 55 D CB 0.315 40.445 40.800 -1.117 0.000 1.059 55 D HN 0.257 nan 8.370 nan 0.000 0.512 56 K N 3.848 124.118 120.400 -0.218 0.000 2.034 56 K HA -0.214 4.106 4.320 -0.000 0.000 0.214 56 K C 1.484 178.019 176.600 -0.109 0.000 1.051 56 K CA 1.283 57.496 56.287 -0.123 0.000 0.931 56 K CB -0.407 32.049 32.500 -0.072 0.000 0.715 56 K HN 0.428 nan 8.250 nan 0.000 0.446 57 K N 0.672 121.003 120.400 -0.115 0.000 1.992 57 K HA -0.065 4.255 4.320 -0.000 0.000 0.227 57 K C 1.686 178.245 176.600 -0.069 0.000 1.016 57 K CA 1.042 57.282 56.287 -0.077 0.000 1.059 57 K CB -0.205 32.252 32.500 -0.072 0.000 0.752 57 K HN -0.021 nan 8.250 nan 0.000 0.449 58 L N 1.353 122.538 121.223 -0.064 0.000 2.685 58 L HA 0.112 4.452 4.340 -0.000 0.000 0.233 58 L C -0.288 176.535 176.870 -0.077 0.000 1.173 58 L CA 0.535 55.345 54.840 -0.049 0.000 0.961 58 L CB -0.926 41.126 42.059 -0.012 0.000 1.217 58 L HN 0.413 nan 8.230 nan 0.000 0.478 59 K N 0.541 120.859 120.400 -0.137 0.000 3.148 59 K HA -0.251 4.068 4.320 -0.000 0.000 0.267 59 K C 0.514 177.036 176.600 -0.131 0.000 0.996 59 K CA 0.419 56.611 56.287 -0.159 0.000 0.737 59 K CB -2.111 30.332 32.500 -0.095 0.000 1.308 59 K HN 0.533 nan 8.250 nan 0.000 0.470 60 N N -0.398 118.217 118.700 -0.140 0.000 2.336 60 N HA -0.004 4.736 4.740 -0.000 0.000 0.189 60 N C -0.189 175.435 175.510 0.189 0.000 1.113 60 N CA 0.206 53.270 53.050 0.022 0.000 0.858 60 N CB 0.241 38.800 38.487 0.121 0.000 0.970 60 N HN 0.490 nan 8.380 nan 0.000 0.471 61 Y N -2.433 117.903 120.300 0.059 0.000 2.717 61 Y HA 0.230 4.780 4.550 -0.000 0.000 0.345 61 Y C -1.595 174.332 175.900 0.045 0.000 1.187 61 Y CA -1.390 56.753 58.100 0.072 0.000 1.128 61 Y CB 0.388 38.930 38.460 0.136 0.000 1.360 61 Y HN -0.168 nan 8.280 nan 0.000 0.467 62 D N -0.831 119.714 120.400 0.242 0.000 2.530 62 D HA 0.217 4.857 4.640 -0.000 0.000 0.253 62 D C -0.717 175.713 176.300 0.217 0.000 1.338 62 D CA -0.156 53.936 54.000 0.154 0.000 0.806 62 D CB 0.575 41.409 40.800 0.057 0.000 1.160 62 D HN 0.345 nan 8.370 nan 0.000 0.514 63 K N 0.579 121.155 120.400 0.292 0.000 2.427 63 K HA 0.632 4.952 4.320 -0.000 0.000 0.252 63 K C -1.341 175.400 176.600 0.235 0.000 0.931 63 K CA -0.825 55.619 56.287 0.261 0.000 0.793 63 K CB 3.286 35.984 32.500 0.330 0.000 1.211 63 K HN -0.106 nan 8.250 nan 0.000 0.426 64 V N 2.692 122.661 119.914 0.092 0.000 2.569 64 V HA 0.316 4.436 4.120 -0.000 0.000 0.301 64 V C -0.441 175.523 176.094 -0.217 0.000 1.044 64 V CA -0.942 61.312 62.300 -0.078 0.000 0.874 64 V CB 2.113 33.873 31.823 -0.105 0.000 1.002 64 V HN 0.598 nan 8.190 nan 0.000 0.424 65 K N 2.574 122.714 120.400 -0.433 0.000 2.213 65 K HA 0.608 4.928 4.320 -0.000 0.000 0.270 65 K C -0.637 175.786 176.600 -0.296 0.000 1.002 65 K CA -0.189 55.770 56.287 -0.546 0.000 0.868 65 K CB 1.632 33.534 32.500 -0.997 0.000 1.093 65 K HN 0.700 nan 8.250 nan 0.000 0.454 66 T N 3.283 117.744 114.554 -0.155 0.000 2.792 66 T HA 0.243 4.593 4.350 -0.000 0.000 0.280 66 T C -1.026 173.648 174.700 -0.043 0.000 0.990 66 T CA -0.592 61.447 62.100 -0.101 0.000 0.960 66 T CB 0.834 69.688 68.868 -0.022 0.000 0.939 66 T HN 0.640 nan 8.240 nan 0.000 0.439 67 E N 3.836 123.990 120.200 -0.076 0.000 2.249 67 E HA 0.485 4.835 4.350 -0.000 0.000 0.280 67 E C -0.455 176.333 176.600 0.312 0.000 1.016 67 E CA -0.519 55.979 56.400 0.164 0.000 0.830 67 E CB 1.422 31.222 29.700 0.167 0.000 1.081 67 E HN 0.529 nan 8.360 nan 0.000 0.395 68 L N 2.726 124.184 121.223 0.391 0.000 2.332 68 L HA 0.236 4.576 4.340 -0.000 0.000 0.269 68 L C 1.068 178.084 176.870 0.244 0.000 1.016 68 L CA -0.704 54.310 54.840 0.289 0.000 0.809 68 L CB 0.765 42.969 42.059 0.242 0.000 1.280 68 L HN 0.525 nan 8.230 nan 0.000 0.447 69 L N 1.449 122.748 121.223 0.128 0.000 2.187 69 L HA -0.107 4.233 4.340 -0.000 0.000 0.213 69 L C 0.331 177.190 176.870 -0.019 0.000 1.100 69 L CA 1.712 56.563 54.840 0.018 0.000 0.765 69 L CB -0.581 41.477 42.059 -0.002 0.000 0.904 69 L HN 0.977 nan 8.230 nan 0.000 0.437 70 N N -4.372 114.382 118.700 0.089 0.000 3.179 70 N HA 0.073 4.813 4.740 -0.000 0.000 0.250 70 N C 0.256 175.897 175.510 0.219 0.000 1.507 70 N CA -0.252 52.861 53.050 0.105 0.000 0.883 70 N CB 0.119 38.629 38.487 0.038 0.000 1.435 70 N HN -0.053 nan 8.380 nan 0.000 0.532 71 E N -0.624 119.699 120.200 0.205 0.000 2.031 71 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 71 E C 0.157 176.835 176.600 0.129 0.000 0.994 71 E CA 1.579 58.093 56.400 0.191 0.000 0.800 71 E CB -0.156 29.637 29.700 0.154 0.000 0.752 71 E HN 0.547 nan 8.360 nan 0.000 0.447 72 D N 0.659 121.114 120.400 0.092 0.000 2.133 72 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 72 D C 2.003 178.352 176.300 0.082 0.000 0.997 72 D CA 0.711 54.749 54.000 0.064 0.000 0.840 72 D CB -0.298 40.526 40.800 0.040 0.000 0.947 72 D HN 0.157 nan 8.370 nan 0.000 0.452 73 L N 0.752 122.047 121.223 0.119 0.000 2.079 73 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 73 L C 2.165 179.185 176.870 0.250 0.000 1.081 73 L CA 1.677 56.626 54.840 0.181 0.000 0.752 73 L CB -0.651 41.517 42.059 0.182 0.000 0.896 73 L HN -0.021 nan 8.230 nan 0.000 0.433 74 A N -1.373 121.572 122.820 0.208 0.000 1.970 74 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 74 A C 2.310 179.979 177.584 0.142 0.000 1.170 74 A CA 1.284 53.440 52.037 0.197 0.000 0.645 74 A CB -0.370 18.727 19.000 0.163 0.000 0.816 74 A HN 0.412 nan 8.150 nan 0.000 0.447 75 K N -0.106 120.352 120.400 0.096 0.000 2.097 75 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 75 K C 2.153 178.764 176.600 0.018 0.000 1.049 75 K CA 1.457 57.771 56.287 0.046 0.000 0.933 75 K CB -0.114 32.403 32.500 0.030 0.000 0.717 75 K HN 0.499 nan 8.250 nan 0.000 0.442 76 K N 0.322 120.721 120.400 -0.002 0.000 2.032 76 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 76 K C 1.288 177.745 176.600 -0.238 0.000 1.048 76 K CA 1.620 57.807 56.287 -0.165 0.000 0.927 76 K CB -0.013 32.308 32.500 -0.299 0.000 0.712 76 K HN 0.172 nan 8.250 nan 0.000 0.441 77 Y N 0.403 120.735 120.300 0.053 0.000 2.457 77 Y HA 0.138 4.688 4.550 -0.000 0.000 0.263 77 Y C 1.943 177.881 175.900 0.063 0.000 1.164 77 Y CA 0.017 58.161 58.100 0.073 0.000 1.274 77 Y CB 0.222 38.749 38.460 0.111 0.000 1.097 77 Y HN 0.044 nan 8.280 nan 0.000 0.523 78 K N 0.790 121.275 120.400 0.141 0.000 2.059 78 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 78 K C 0.451 177.065 176.600 0.023 0.000 1.050 78 K CA 2.290 58.605 56.287 0.046 0.000 0.927 78 K CB -0.065 32.441 32.500 0.011 0.000 0.714 78 K HN 0.245 nan 8.250 nan 0.000 0.447 79 D N 0.316 120.734 120.400 0.031 0.000 2.395 79 D HA 0.055 4.695 4.640 -0.000 0.000 0.213 79 D C -0.261 176.067 176.300 0.047 0.000 1.110 79 D CA 0.148 54.161 54.000 0.022 0.000 0.835 79 D CB 0.433 41.235 40.800 0.004 0.000 0.965 79 D HN 0.311 nan 8.370 nan 0.000 0.505 80 E N 0.687 120.940 120.200 0.088 0.000 2.318 80 E HA 0.274 4.624 4.350 -0.000 0.000 0.265 80 E C -0.158 176.530 176.600 0.147 0.000 1.069 80 E CA -0.545 55.920 56.400 0.109 0.000 0.893 80 E CB 2.556 32.330 29.700 0.125 0.000 1.076 80 E HN -0.184 nan 8.360 nan 0.000 0.414 81 V N 2.846 122.836 119.914 0.126 0.000 2.461 81 V HA 0.202 4.322 4.120 -0.000 0.000 0.275 81 V C 0.396 176.593 176.094 0.172 0.000 1.047 81 V CA -0.185 62.183 62.300 0.114 0.000 0.955 81 V CB 0.734 32.590 31.823 0.055 0.000 0.988 81 V HN 0.466 nan 8.190 nan 0.000 0.471 82 V N 1.698 121.716 119.914 0.173 0.000 3.167 82 V HA 0.765 4.885 4.120 -0.000 0.000 0.310 82 V C -1.175 174.991 176.094 0.120 0.000 1.207 82 V CA -0.953 61.455 62.300 0.180 0.000 1.059 82 V CB 2.663 34.588 31.823 0.171 0.000 1.079 82 V HN 0.647 nan 8.190 nan 0.000 0.446 83 D N 0.298 120.764 120.400 0.110 0.000 2.269 83 D HA 0.759 5.399 4.640 -0.000 0.000 0.244 83 D C -1.005 175.274 176.300 -0.036 0.000 0.992 83 D CA -0.168 53.887 54.000 0.092 0.000 0.894 83 D CB 2.419 43.322 40.800 0.173 0.000 1.248 83 D HN 0.554 nan 8.370 nan 0.000 0.468 84 V N 1.536 121.423 119.914 -0.046 0.000 2.789 84 V HA 0.478 4.598 4.120 -0.000 0.000 0.311 84 V C -1.358 174.764 176.094 0.047 0.000 1.073 84 V CA -0.765 61.474 62.300 -0.101 0.000 0.921 84 V CB 2.206 33.862 31.823 -0.280 0.000 1.009 84 V HN 0.567 nan 8.190 nan 0.000 0.426 85 Y N 1.863 122.106 120.300 -0.095 0.000 2.376 85 Y HA 0.681 5.231 4.550 -0.000 0.000 0.321 85 Y C -0.070 175.778 175.900 -0.086 0.000 1.189 85 Y CA 0.255 58.322 58.100 -0.055 0.000 1.069 85 Y CB 2.040 40.463 38.460 -0.062 0.000 1.292 85 Y HN 0.952 nan 8.280 nan 0.000 0.430 86 G N 1.602 110.350 108.800 -0.087 0.000 2.441 86 G HA2 0.376 4.336 3.960 -0.000 0.000 0.294 86 G HA3 0.376 4.336 3.960 -0.000 0.000 0.294 86 G C -1.881 172.966 174.900 -0.089 0.000 1.393 86 G CA -0.775 44.298 45.100 -0.044 0.000 0.796 86 G HN 0.545 nan 8.290 nan 0.000 0.494 87 S N -0.537 115.154 115.700 -0.015 0.000 2.422 87 S HA 0.491 4.961 4.470 -0.000 0.000 0.298 87 S C 0.481 175.120 174.600 0.065 0.000 1.118 87 S CA -0.575 57.633 58.200 0.014 0.000 1.083 87 S CB -0.466 62.756 63.200 0.038 0.000 0.971 87 S HN 0.830 nan 8.310 nan 0.000 0.478 88 N N 3.147 121.793 118.700 -0.090 0.000 2.463 88 N HA 0.618 5.358 4.740 -0.000 0.000 0.270 88 N C -0.750 174.809 175.510 0.083 0.000 1.205 88 N CA -0.759 52.207 53.050 -0.139 0.000 0.974 88 N CB 0.578 38.759 38.487 -0.511 0.000 1.197 88 N HN 0.600 nan 8.380 nan 0.000 0.504 89 Y N -3.278 116.898 120.300 -0.207 0.000 2.609 89 Y HA 0.482 5.032 4.550 -0.000 0.000 0.342 89 Y C -0.817 174.874 175.900 -0.348 0.000 1.058 89 Y CA -1.189 56.847 58.100 -0.107 0.000 1.055 89 Y CB 0.986 39.460 38.460 0.024 0.000 1.292 89 Y HN 0.577 nan 8.280 nan 0.000 0.476 90 Y N -0.047 120.323 120.300 0.118 0.000 2.585 90 Y HA 0.311 4.861 4.550 -0.000 0.000 0.272 90 Y C 0.396 176.287 175.900 -0.016 0.000 1.119 90 Y CA -0.310 57.761 58.100 -0.049 0.000 1.255 90 Y CB 0.641 39.106 38.460 0.007 0.000 1.284 90 Y HN 0.347 nan 8.280 nan 0.000 0.499 91 V N 3.062 123.130 119.914 0.256 0.000 2.458 91 V HA -0.081 4.039 4.120 -0.000 0.000 0.287 91 V C 0.100 176.250 176.094 0.092 0.000 1.009 91 V CA 0.570 62.947 62.300 0.128 0.000 1.091 91 V CB -0.797 31.084 31.823 0.097 0.000 0.960 91 V HN 0.652 nan 8.190 nan 0.000 0.476 92 N N 1.543 120.166 118.700 -0.127 0.000 2.780 92 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 92 N C -0.062 175.115 175.510 -0.554 0.000 1.102 92 N CA 0.549 53.359 53.050 -0.399 0.000 0.697 92 N CB -0.875 37.611 38.487 -0.000 0.000 1.028 92 N HN 0.761 nan 8.380 nan 0.000 0.554 93 c N 1.830 120.035 118.600 -0.658 0.000 2.255 93 c HA 0.633 5.203 4.570 -0.000 0.000 0.326 93 c C -0.622 173.091 174.090 -0.629 0.000 1.258 93 c CA -0.382 55.647 56.329 -0.499 0.000 1.676 93 c CB -0.869 41.341 42.510 -0.499 0.000 2.314 93 c HN 0.292 nan 8.230 nan 0.000 0.509 94 Y N 5.686 125.956 120.300 -0.050 0.000 2.512 94 Y HA 0.827 5.377 4.550 -0.000 0.000 0.348 94 Y C -0.125 175.561 175.900 -0.357 0.000 0.990 94 Y CA -1.092 56.874 58.100 -0.222 0.000 1.033 94 Y CB 1.425 39.795 38.460 -0.150 0.000 1.259 94 Y HN 0.786 nan 8.280 nan 0.000 0.461 95 F N -1.961 117.657 119.950 -0.554 0.000 2.780 95 F HA 0.408 4.935 4.527 -0.000 0.000 0.320 95 F C -0.199 175.288 175.800 -0.521 0.000 1.118 95 F CA -0.898 56.434 58.000 -1.113 0.000 0.964 95 F CB 0.562 39.100 39.000 -0.770 0.000 1.249 95 F HN 0.323 nan 8.300 nan 0.000 0.455 96 S N 0.959 116.596 115.700 -0.104 0.000 2.317 96 S HA 0.255 4.725 4.470 -0.000 0.000 0.212 96 S C 0.462 175.149 174.600 0.145 0.000 1.030 96 S CA 1.391 59.642 58.200 0.084 0.000 0.970 96 S CB -0.406 62.944 63.200 0.250 0.000 0.928 96 S HN 1.979 nan 8.310 nan 0.000 0.451 97 S N 0.665 116.523 115.700 0.263 0.000 2.862 97 S HA 0.063 4.533 4.470 -0.000 0.000 0.843 97 S C -1.036 173.623 174.600 0.098 0.000 0.808 97 S CA 0.355 58.678 58.200 0.206 0.000 1.515 97 S CB -1.206 62.165 63.200 0.287 0.000 1.082 97 S HN 0.662 nan 8.310 nan 0.000 0.447 108 K N -0.486 119.974 120.400 0.099 0.000 2.395 108 K HA 0.858 5.178 4.320 -0.000 0.000 0.247 108 K C -0.678 175.968 176.600 0.077 0.000 0.973 108 K CA -0.760 55.570 56.287 0.072 0.000 0.828 108 K CB 2.596 34.921 32.500 -0.292 0.000 1.272 108 K HN 0.579 nan 8.250 nan 0.000 0.439 109 T N -0.152 114.358 114.554 -0.073 0.000 2.843 109 T HA 0.588 4.938 4.350 -0.000 0.000 0.302 109 T C -1.430 172.998 174.700 -0.453 0.000 1.232 109 T CA -0.442 61.378 62.100 -0.467 0.000 1.009 109 T CB 0.796 69.089 68.868 -0.958 0.000 1.254 109 T HN 0.688 nan 8.240 nan 0.000 0.504 110 c N 3.033 121.166 118.600 -0.778 0.000 2.971 110 c HA 0.978 5.548 4.570 -0.000 0.000 0.310 110 c C -0.273 173.459 174.090 -0.597 0.000 1.285 110 c CA -0.715 55.166 56.329 -0.747 0.000 1.593 110 c CB 1.243 43.116 42.510 -1.062 0.000 2.076 110 c HN 1.096 nan 8.230 nan 0.000 0.472 111 M N 0.178 119.600 119.600 -0.297 0.000 3.644 111 M HA 0.656 5.136 4.480 -0.000 0.000 0.311 111 M C -2.354 173.857 176.300 -0.148 0.000 1.411 111 M CA -0.643 54.646 55.300 -0.018 0.000 0.878 111 M CB 1.595 34.163 32.600 -0.053 0.000 1.848 111 M HN 0.585 nan 8.290 nan 0.000 0.502 112 Y N -0.203 120.183 120.300 0.143 0.000 2.524 112 Y HA 0.690 5.240 4.550 -0.000 0.000 0.347 112 Y C 0.863 176.810 175.900 0.078 0.000 1.005 112 Y CA 0.363 58.541 58.100 0.130 0.000 1.025 112 Y CB 1.903 40.448 38.460 0.141 0.000 1.275 112 Y HN 1.156 nan 8.280 nan 0.000 0.460 113 G N 1.385 110.307 108.800 0.202 0.000 2.627 113 G HA2 0.005 3.965 3.960 -0.000 0.000 0.312 113 G HA3 0.005 3.965 3.960 -0.000 0.000 0.312 113 G C 1.099 175.990 174.900 -0.016 0.000 1.299 113 G CA 0.893 46.036 45.100 0.072 0.000 0.989 113 G HN 2.101 nan 8.290 nan 0.000 0.547 114 G N -1.710 107.057 108.800 -0.055 0.000 2.162 114 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.260 114 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.260 114 G C 0.377 175.198 174.900 -0.130 0.000 0.976 114 G CA 0.985 46.040 45.100 -0.075 0.000 0.655 114 G HN 1.452 nan 8.290 nan 0.000 0.533 115 I N 1.593 122.025 120.570 -0.232 0.000 2.392 115 I HA 0.610 4.780 4.170 -0.000 0.000 0.295 115 I C 0.555 176.469 176.117 -0.337 0.000 0.985 115 I CA -0.044 61.046 61.300 -0.350 0.000 1.221 115 I CB 1.972 39.604 38.000 -0.614 0.000 1.366 115 I HN 0.258 nan 8.210 nan 0.000 0.467 116 T N 1.893 116.352 114.554 -0.159 0.000 2.952 116 T HA 0.343 4.693 4.350 -0.000 0.000 0.305 116 T C -0.648 174.119 174.700 0.112 0.000 1.064 116 T CA -1.095 60.998 62.100 -0.013 0.000 1.008 116 T CB 1.716 70.559 68.868 -0.042 0.000 1.078 116 T HN 0.567 nan 8.240 nan 0.000 0.459 117 K N 1.383 121.914 120.400 0.218 0.000 2.448 117 K HA -0.018 4.302 4.320 -0.000 0.000 0.278 117 K C 0.831 177.514 176.600 0.139 0.000 1.009 117 K CA -0.248 56.163 56.287 0.207 0.000 0.995 117 K CB 0.319 32.908 32.500 0.148 0.000 0.917 117 K HN 0.860 nan 8.250 nan 0.000 0.481 118 H N 2.642 121.768 119.070 0.094 0.000 2.465 118 H HA -0.002 4.554 4.556 -0.000 0.000 0.289 118 H C -0.401 175.002 175.328 0.125 0.000 1.022 118 H CA 0.454 56.580 56.048 0.129 0.000 1.340 118 H CB 0.436 30.298 29.762 0.167 0.000 1.437 118 H HN 0.673 nan 8.280 nan 0.000 0.539 119 E N 0.822 121.155 120.200 0.221 0.000 2.491 119 E HA 0.140 4.490 4.350 -0.000 0.000 0.250 119 E C 0.520 177.128 176.600 0.012 0.000 1.061 119 E CA 0.874 57.356 56.400 0.138 0.000 0.942 119 E CB -0.551 29.216 29.700 0.112 0.000 0.957 119 E HN 0.592 nan 8.360 nan 0.000 0.480 120 G N 4.731 113.517 108.800 -0.022 0.000 2.338 120 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.296 120 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.296 120 G C 0.461 175.269 174.900 -0.153 0.000 1.040 120 G CA 0.702 45.759 45.100 -0.071 0.000 1.004 120 G HN 0.634 nan 8.290 nan 0.000 0.509 121 N N -0.917 117.631 118.700 -0.255 0.000 2.184 121 N HA 0.124 4.864 4.740 -0.000 0.000 0.234 121 N C 0.408 175.506 175.510 -0.687 0.000 1.282 121 N CA -0.212 52.594 53.050 -0.408 0.000 0.877 121 N CB 0.512 38.783 38.487 -0.360 0.000 1.184 121 N HN 0.572 nan 8.380 nan 0.000 0.510 122 H N -0.955 117.839 119.070 -0.460 0.000 2.693 122 H HA 0.346 4.902 4.556 -0.000 0.000 0.348 122 H C -0.820 174.161 175.328 -0.579 0.000 1.222 122 H CA -0.435 55.324 56.048 -0.483 0.000 1.270 122 H CB 0.958 30.547 29.762 -0.287 0.000 1.798 122 H HN -0.096 nan 8.280 nan 0.000 0.592 123 F N 0.846 120.857 119.950 0.101 0.000 2.411 123 F HA 0.080 4.607 4.527 -0.000 0.000 0.352 123 F C 0.231 176.057 175.800 0.043 0.000 1.123 123 F CA -1.162 56.867 58.000 0.047 0.000 1.044 123 F CB 0.733 39.750 39.000 0.028 0.000 1.135 123 F HN 0.442 nan 8.300 nan 0.000 0.461 124 D N 1.129 121.635 120.400 0.177 0.000 2.619 124 D HA -0.002 4.638 4.640 -0.000 0.000 0.238 124 D C -0.025 176.336 176.300 0.101 0.000 1.158 124 D CA 0.480 54.545 54.000 0.108 0.000 1.251 124 D CB -0.514 40.331 40.800 0.075 0.000 1.134 124 D HN 0.777 nan 8.370 nan 0.000 0.487 125 N N 0.006 118.768 118.700 0.102 0.000 3.383 125 N HA 0.025 4.765 4.740 -0.000 0.000 0.149 125 N C 0.788 176.344 175.510 0.075 0.000 1.122 125 N CA -0.024 53.071 53.050 0.074 0.000 2.933 125 N CB -0.158 38.366 38.487 0.062 0.000 1.193 125 N HN 0.412 nan 8.380 nan 0.000 0.838 126 G N 0.988 109.848 108.800 0.101 0.000 2.153 126 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.252 126 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.252 126 G C -0.207 174.751 174.900 0.098 0.000 0.994 126 G CA 0.449 45.608 45.100 0.097 0.000 0.698 126 G HN 0.368 nan 8.290 nan 0.000 0.521 127 N N 0.174 118.940 118.700 0.110 0.000 2.475 127 N HA 0.523 5.263 4.740 -0.000 0.000 0.267 127 N C 0.706 176.191 175.510 -0.043 0.000 1.169 127 N CA 0.100 53.158 53.050 0.014 0.000 0.947 127 N CB 0.537 39.007 38.487 -0.029 0.000 1.061 127 N HN 0.377 nan 8.380 nan 0.000 0.466 128 L N 1.364 122.522 121.223 -0.109 0.000 2.375 128 L HA 0.423 4.763 4.340 -0.000 0.000 0.268 128 L C 0.300 176.963 176.870 -0.344 0.000 1.058 128 L CA -0.903 53.858 54.840 -0.131 0.000 0.803 128 L CB 1.260 43.293 42.059 -0.043 0.000 1.212 128 L HN 0.427 nan 8.230 nan 0.000 0.451 129 Q N 1.949 121.558 119.800 -0.317 0.000 2.316 129 Q HA 0.318 4.658 4.340 -0.000 0.000 0.264 129 Q C -1.104 174.805 176.000 -0.152 0.000 0.987 129 Q CA -0.450 55.157 55.803 -0.327 0.000 0.852 129 Q CB 1.289 29.860 28.738 -0.277 0.000 1.287 129 Q HN 0.410 nan 8.270 nan 0.000 0.448 130 N N 2.307 120.921 118.700 -0.144 0.000 2.524 130 N HA 0.434 5.173 4.740 -0.000 0.000 0.283 130 N C -1.201 174.243 175.510 -0.111 0.000 1.142 130 N CA -0.221 52.760 53.050 -0.115 0.000 0.984 130 N CB 1.632 40.053 38.487 -0.111 0.000 1.155 130 N HN 0.375 nan 8.380 nan 0.000 0.467 131 V N 2.209 122.045 119.914 -0.130 0.000 2.577 131 V HA 0.233 4.353 4.120 -0.000 0.000 0.303 131 V C -0.106 175.852 176.094 -0.227 0.000 1.042 131 V CA -0.940 61.276 62.300 -0.141 0.000 0.872 131 V CB 2.072 33.831 31.823 -0.107 0.000 0.998 131 V HN 0.466 nan 8.190 nan 0.000 0.423 132 L N 6.291 127.384 121.223 -0.216 0.000 2.416 132 L HA 0.508 4.848 4.340 -0.000 0.000 0.272 132 L C -0.386 176.256 176.870 -0.380 0.000 1.161 132 L CA 0.757 55.431 54.840 -0.276 0.000 0.845 132 L CB 1.088 43.035 42.059 -0.186 0.000 1.119 132 L HN 0.469 nan 8.230 nan 0.000 0.464 133 V N 6.344 125.924 119.914 -0.558 0.000 2.482 133 V HA 0.531 4.651 4.120 -0.000 0.000 0.295 133 V C -0.181 175.629 176.094 -0.473 0.000 1.026 133 V CA -0.666 61.241 62.300 -0.655 0.000 0.856 133 V CB 1.567 32.625 31.823 -1.275 0.000 1.001 133 V HN 0.719 nan 8.190 nan 0.000 0.424 134 R N 3.148 123.504 120.500 -0.239 0.000 2.387 134 R HA 0.716 5.056 4.340 -0.000 0.000 0.314 134 R C -1.160 175.043 176.300 -0.162 0.000 0.958 134 R CA -0.634 55.354 56.100 -0.187 0.000 0.846 134 R CB 2.349 32.579 30.300 -0.116 0.000 1.147 134 R HN 0.517 nan 8.270 nan 0.000 0.447 135 V N 4.665 124.436 119.914 -0.239 0.000 2.407 135 V HA 0.294 4.414 4.120 -0.000 0.000 0.278 135 V C -0.864 174.958 176.094 -0.452 0.000 1.037 135 V CA -0.598 61.584 62.300 -0.197 0.000 0.900 135 V CB 0.792 32.585 31.823 -0.050 0.000 0.983 135 V HN 0.570 nan 8.190 nan 0.000 0.459 136 Y N 2.463 122.546 120.300 -0.361 0.000 2.335 136 Y HA 0.533 5.083 4.550 -0.000 0.000 0.338 136 Y C 0.383 176.119 175.900 -0.274 0.000 0.977 136 Y CA -0.894 56.983 58.100 -0.371 0.000 1.114 136 Y CB 1.523 39.582 38.460 -0.669 0.000 1.182 136 Y HN 0.594 nan 8.280 nan 0.000 0.463 137 E N 3.437 123.607 120.200 -0.051 0.000 2.155 137 E HA 0.264 4.614 4.350 -0.000 0.000 0.264 137 E C -0.708 175.914 176.600 0.036 0.000 0.886 137 E CA -0.674 55.729 56.400 0.005 0.000 0.752 137 E CB 0.738 30.475 29.700 0.062 0.000 1.133 137 E HN 0.585 nan 8.360 nan 0.000 0.414 138 N N 3.873 122.603 118.700 0.050 0.000 2.738 138 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 138 N C -0.552 174.987 175.510 0.049 0.000 1.047 138 N CA 1.265 54.347 53.050 0.052 0.000 0.707 138 N CB -0.773 37.745 38.487 0.051 0.000 0.937 138 N HN 0.807 nan 8.380 nan 0.000 0.545 139 K N -2.807 117.628 120.400 0.057 0.000 3.547 139 K HA -0.254 4.066 4.320 -0.000 0.000 0.309 139 K C -0.176 176.502 176.600 0.131 0.000 1.324 139 K CA 1.373 57.706 56.287 0.076 0.000 0.988 139 K CB -0.619 31.914 32.500 0.055 0.000 1.261 139 K HN 0.479 nan 8.250 nan 0.000 0.444 140 R N 1.229 121.789 120.500 0.099 0.000 2.534 140 R HA 0.210 4.550 4.340 -0.000 0.000 0.301 140 R C -0.379 175.860 176.300 -0.102 0.000 0.961 140 R CA -1.005 55.126 56.100 0.052 0.000 0.871 140 R CB 1.147 31.451 30.300 0.006 0.000 1.170 140 R HN 0.010 nan 8.270 nan 0.000 0.446 141 N N 1.779 120.307 118.700 -0.285 0.000 2.429 141 N HA -0.071 4.669 4.740 -0.000 0.000 0.271 141 N C 0.766 176.077 175.510 -0.332 0.000 1.272 141 N CA 0.434 53.079 53.050 -0.675 0.000 0.921 141 N CB 0.891 38.995 38.487 -0.638 0.000 1.128 141 N HN 0.672 nan 8.380 nan 0.000 0.481 142 T N 1.531 115.914 114.554 -0.284 0.000 2.953 142 T HA 0.139 4.489 4.350 -0.000 0.000 0.247 142 T C 1.104 175.737 174.700 -0.112 0.000 1.029 142 T CA 0.524 62.538 62.100 -0.143 0.000 1.144 142 T CB -0.255 68.562 68.868 -0.084 0.000 0.870 142 T HN 0.537 nan 8.240 nan 0.000 0.446 143 I N -1.341 119.163 120.570 -0.110 0.000 2.994 143 I HA 0.812 4.982 4.170 -0.000 0.000 0.306 143 I C -1.718 174.397 176.117 -0.004 0.000 1.195 143 I CA -1.199 60.085 61.300 -0.026 0.000 1.001 143 I CB 2.675 40.703 38.000 0.045 0.000 1.244 143 I HN -0.055 nan 8.210 nan 0.000 0.437 144 S N 3.079 118.813 115.700 0.055 0.000 2.549 144 S HA 0.904 5.374 4.470 -0.000 0.000 0.280 144 S C -0.981 173.719 174.600 0.166 0.000 1.109 144 S CA -0.512 57.712 58.200 0.040 0.000 0.905 144 S CB 1.797 64.951 63.200 -0.076 0.000 1.081 144 S HN 0.765 nan 8.310 nan 0.000 0.477 145 F N -0.332 119.496 119.950 -0.203 0.000 3.169 145 F HA 0.780 5.307 4.527 -0.000 0.000 0.325 145 F C -1.430 174.205 175.800 -0.275 0.000 1.175 145 F CA -1.164 56.672 58.000 -0.275 0.000 0.887 145 F CB 0.706 39.399 39.000 -0.513 0.000 1.457 145 F HN 0.459 nan 8.300 nan 0.000 0.496 146 E N 0.760 120.783 120.200 -0.295 0.000 2.343 146 E HA 0.639 4.989 4.350 -0.000 0.000 0.270 146 E C -1.435 175.036 176.600 -0.214 0.000 0.895 146 E CA -1.369 54.824 56.400 -0.345 0.000 0.767 146 E CB 3.203 32.793 29.700 -0.184 0.000 1.248 146 E HN 0.716 nan 8.360 nan 0.000 0.440 147 V N -1.172 118.611 119.914 -0.219 0.000 2.919 147 V HA 0.577 4.697 4.120 -0.000 0.000 0.316 147 V C -0.741 175.305 176.094 -0.080 0.000 1.077 147 V CA -0.765 61.481 62.300 -0.089 0.000 0.977 147 V CB 1.692 33.473 31.823 -0.070 0.000 1.039 147 V HN 0.650 nan 8.190 nan 0.000 0.441 148 Q N 0.765 120.536 119.800 -0.048 0.000 2.387 148 Q HA 0.755 5.095 4.340 -0.000 0.000 0.273 148 Q C -0.823 175.143 176.000 -0.056 0.000 1.089 148 Q CA -0.601 55.171 55.803 -0.051 0.000 0.824 148 Q CB 2.332 31.051 28.738 -0.032 0.000 1.367 148 Q HN 0.959 nan 8.270 nan 0.000 0.443 149 T N -0.591 113.944 114.554 -0.033 0.000 2.894 149 T HA 0.182 4.531 4.350 -0.000 0.000 0.309 149 T C -0.937 173.822 174.700 0.099 0.000 1.208 149 T CA -0.611 61.477 62.100 -0.020 0.000 1.016 149 T CB 1.176 70.021 68.868 -0.039 0.000 1.192 149 T HN 0.740 nan 8.240 nan 0.000 0.491 150 D N 1.757 122.231 120.400 0.124 0.000 2.340 150 D HA 0.161 4.801 4.640 -0.000 0.000 0.217 150 D C 0.040 176.445 176.300 0.174 0.000 1.081 150 D CA -0.154 54.008 54.000 0.270 0.000 0.842 150 D CB 0.325 41.281 40.800 0.259 0.000 0.934 150 D HN 0.435 nan 8.370 nan 0.000 0.511 151 K N 0.520 120.945 120.400 0.042 0.000 2.156 151 K HA 0.357 4.677 4.320 -0.000 0.000 0.254 151 K C 0.733 177.251 176.600 -0.136 0.000 0.950 151 K CA -0.750 55.401 56.287 -0.228 0.000 0.849 151 K CB 2.506 34.872 32.500 -0.224 0.000 1.100 151 K HN -0.261 nan 8.250 nan 0.000 0.434 152 K N 0.401 120.567 120.400 -0.390 0.000 2.044 152 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 152 K C 0.778 177.342 176.600 -0.061 0.000 1.049 152 K CA 0.804 56.965 56.287 -0.210 0.000 0.945 152 K CB 0.170 32.468 32.500 -0.336 0.000 0.724 152 K HN 0.343 nan 8.250 nan 0.000 0.440 153 S N 1.277 116.911 115.700 -0.108 0.000 2.448 153 S HA 0.325 4.795 4.470 -0.000 0.000 0.320 153 S C -0.995 173.570 174.600 -0.059 0.000 1.071 153 S CA -0.689 57.481 58.200 -0.050 0.000 1.113 153 S CB 0.969 64.141 63.200 -0.046 0.000 0.972 153 S HN 0.052 nan 8.310 nan 0.000 0.465 154 V N 5.095 124.995 119.914 -0.025 0.000 2.919 154 V HA 0.758 4.878 4.120 -0.000 0.000 0.316 154 V C 0.228 176.308 176.094 -0.023 0.000 1.077 154 V CA -0.532 61.744 62.300 -0.040 0.000 0.977 154 V CB 2.231 34.032 31.823 -0.038 0.000 1.039 154 V HN 0.996 nan 8.190 nan 0.000 0.441 155 T N 3.008 117.534 114.554 -0.047 0.000 2.913 155 T HA 0.486 4.836 4.350 -0.000 0.000 0.297 155 T C 1.212 175.896 174.700 -0.027 0.000 1.029 155 T CA 0.200 62.273 62.100 -0.045 0.000 1.104 155 T CB 1.394 70.222 68.868 -0.066 0.000 0.964 155 T HN 1.259 nan 8.240 nan 0.000 0.532 156 A N 1.450 124.243 122.820 -0.045 0.000 1.908 156 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 156 A C 2.411 180.031 177.584 0.061 0.000 1.181 156 A CA 1.926 53.884 52.037 -0.133 0.000 0.627 156 A CB -1.163 17.684 19.000 -0.256 0.000 0.818 156 A HN 1.019 nan 8.150 nan 0.000 0.445 157 Q N -0.352 119.408 119.800 -0.067 0.000 2.062 157 Q HA -0.317 4.023 4.340 -0.000 0.000 0.209 157 Q C 2.114 178.056 176.000 -0.097 0.000 0.996 157 Q CA 2.451 58.023 55.803 -0.385 0.000 0.859 157 Q CB -0.264 28.043 28.738 -0.718 0.000 0.920 157 Q HN 0.817 nan 8.270 nan 0.000 0.415 158 E N -0.197 119.971 120.200 -0.054 0.000 2.058 158 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 158 E C 2.116 178.680 176.600 -0.060 0.000 0.997 158 E CA 1.445 57.765 56.400 -0.133 0.000 0.801 158 E CB -0.197 29.243 29.700 -0.434 0.000 0.746 158 E HN 0.470 nan 8.360 nan 0.000 0.450 159 L N 0.823 122.086 121.223 0.067 0.000 1.994 159 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 159 L C 2.625 179.655 176.870 0.267 0.000 1.071 159 L CA 1.431 56.369 54.840 0.162 0.000 0.745 159 L CB -0.718 41.530 42.059 0.315 0.000 0.892 159 L HN 0.280 nan 8.230 nan 0.000 0.431 160 D N 0.903 121.577 120.400 0.457 0.000 2.137 160 D HA -0.237 4.403 4.640 -0.000 0.000 0.189 160 D C 2.146 178.687 176.300 0.401 0.000 0.998 160 D CA 1.788 56.086 54.000 0.497 0.000 0.839 160 D CB -0.179 41.022 40.800 0.669 0.000 0.962 160 D HN 0.251 nan 8.370 nan 0.000 0.446 161 I N 0.144 120.984 120.570 0.450 0.000 2.113 161 I HA -0.325 3.845 4.170 -0.000 0.000 0.242 161 I C 2.576 178.948 176.117 0.424 0.000 1.064 161 I CA 1.577 63.221 61.300 0.572 0.000 1.320 161 I CB -0.271 38.020 38.000 0.485 0.000 1.028 161 I HN 0.040 nan 8.210 nan 0.000 0.406 162 K N 0.543 121.111 120.400 0.280 0.000 2.147 162 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 162 K C 2.229 179.000 176.600 0.285 0.000 1.049 162 K CA 1.392 57.815 56.287 0.226 0.000 0.936 162 K CB -0.247 32.307 32.500 0.091 0.000 0.722 162 K HN 0.376 nan 8.250 nan 0.000 0.446 163 A N 1.584 124.563 122.820 0.265 0.000 1.855 163 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 163 A C 2.017 179.806 177.584 0.341 0.000 1.191 163 A CA 1.275 53.501 52.037 0.315 0.000 0.613 163 A CB -0.363 18.742 19.000 0.175 0.000 0.829 163 A HN 0.187 nan 8.150 nan 0.000 0.442 164 R N -0.616 120.032 120.500 0.246 0.000 2.120 164 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 164 R C 2.127 178.570 176.300 0.238 0.000 1.123 164 R CA 1.401 57.598 56.100 0.162 0.000 0.975 164 R CB -0.468 29.818 30.300 -0.023 0.000 0.866 164 R HN 0.678 nan 8.270 nan 0.000 0.446 165 N N 0.870 119.768 118.700 0.329 0.000 2.084 165 N HA -0.213 4.526 4.740 -0.000 0.000 0.190 165 N C 1.503 177.144 175.510 0.218 0.000 1.030 165 N CA 1.242 54.475 53.050 0.306 0.000 0.849 165 N CB -0.243 38.441 38.487 0.328 0.000 1.012 165 N HN 0.124 nan 8.380 nan 0.000 0.423 166 F N 0.955 120.955 119.950 0.083 0.000 2.069 166 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 166 F C 1.860 177.580 175.800 -0.133 0.000 1.113 166 F CA 1.403 59.368 58.000 -0.059 0.000 1.214 166 F CB -0.342 38.565 39.000 -0.157 0.000 0.978 166 F HN 0.073 nan 8.300 nan 0.000 0.474 167 L N -0.228 121.011 121.223 0.026 0.000 2.201 167 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 167 L C 2.391 179.179 176.870 -0.136 0.000 1.105 167 L CA 0.919 55.697 54.840 -0.104 0.000 0.775 167 L CB -0.640 41.404 42.059 -0.026 0.000 0.913 167 L HN 0.242 nan 8.230 nan 0.000 0.440 168 I N -0.088 120.444 120.570 -0.063 0.000 2.252 168 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 168 I C 2.191 178.278 176.117 -0.050 0.000 1.102 168 I CA 1.099 62.389 61.300 -0.015 0.000 1.385 168 I CB -0.237 37.836 38.000 0.123 0.000 1.064 168 I HN 0.359 nan 8.210 nan 0.000 0.414 169 N N 0.488 119.118 118.700 -0.116 0.000 2.290 169 N HA -0.073 4.667 4.740 -0.000 0.000 0.179 169 N C 1.586 176.947 175.510 -0.248 0.000 1.016 169 N CA 0.930 53.887 53.050 -0.156 0.000 0.871 169 N CB 0.044 38.432 38.487 -0.166 0.000 0.987 169 N HN 0.241 nan 8.380 nan 0.000 0.431 170 K N 0.526 120.671 120.400 -0.425 0.000 2.379 170 K HA 0.164 4.484 4.320 -0.000 0.000 0.194 170 K C 0.813 177.271 176.600 -0.237 0.000 1.031 170 K CA 0.425 56.456 56.287 -0.427 0.000 1.037 170 K CB 0.673 32.686 32.500 -0.812 0.000 0.824 170 K HN 0.009 nan 8.250 nan 0.000 0.516 171 K N 0.386 120.689 120.400 -0.162 0.000 2.553 171 K HA 0.137 4.457 4.320 -0.000 0.000 0.205 171 K C -0.482 176.128 176.600 0.017 0.000 1.168 171 K CA -0.134 56.133 56.287 -0.034 0.000 1.043 171 K CB 0.688 33.209 32.500 0.036 0.000 0.967 171 K HN -0.019 nan 8.250 nan 0.000 0.585 172 N N 1.856 120.540 118.700 -0.027 0.000 2.727 172 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 172 N C 0.942 176.463 175.510 0.017 0.000 1.048 172 N CA 0.514 53.564 53.050 0.000 0.000 0.714 172 N CB -1.265 37.218 38.487 -0.006 0.000 0.959 172 N HN 0.173 nan 8.380 nan 0.000 0.544 173 L N -0.511 120.682 121.223 -0.049 0.000 2.034 173 L HA -0.148 4.192 4.340 -0.000 0.000 0.217 173 L C 0.289 176.951 176.870 -0.347 0.000 1.077 173 L CA 1.967 56.672 54.840 -0.226 0.000 0.769 173 L CB -0.191 41.545 42.059 -0.538 0.000 0.890 173 L HN 0.361 nan 8.230 nan 0.000 0.435 174 Y N -1.046 119.307 120.300 0.089 0.000 2.462 174 Y HA 0.587 5.137 4.550 -0.000 0.000 0.346 174 Y C 0.241 176.184 175.900 0.070 0.000 0.976 174 Y CA -1.148 56.988 58.100 0.060 0.000 1.044 174 Y CB 1.429 39.913 38.460 0.040 0.000 1.230 174 Y HN -0.001 nan 8.280 nan 0.000 0.455 175 E N 0.930 121.266 120.200 0.226 0.000 2.404 175 E HA 0.208 4.558 4.350 -0.000 0.000 0.264 175 E C -0.095 176.618 176.600 0.189 0.000 0.946 175 E CA -0.849 55.662 56.400 0.186 0.000 0.806 175 E CB 1.723 31.507 29.700 0.140 0.000 1.334 175 E HN 0.591 nan 8.360 nan 0.000 0.429 176 F N 2.068 122.074 119.950 0.092 0.000 2.043 176 F HA -0.173 4.354 4.527 -0.000 0.000 0.297 176 F C 0.768 176.620 175.800 0.086 0.000 1.121 176 F CA 1.429 59.479 58.000 0.083 0.000 1.199 176 F CB 0.179 39.215 39.000 0.061 0.000 0.968 176 F HN 0.378 nan 8.300 nan 0.000 0.478 177 N N 0.651 119.366 118.700 0.024 0.000 2.626 177 N HA 0.335 5.075 4.740 -0.000 0.000 0.249 177 N C -0.563 174.972 175.510 0.041 0.000 1.021 177 N CA 0.441 53.439 53.050 -0.086 0.000 0.886 177 N CB 1.299 39.790 38.487 0.008 0.000 1.149 177 N HN 0.344 nan 8.380 nan 0.000 0.517 178 S N 0.547 116.282 115.700 0.057 0.000 4.064 178 S HA -0.101 4.369 4.470 -0.000 0.000 0.651 178 S C -0.965 173.704 174.600 0.115 0.000 1.268 178 S CA 0.069 58.333 58.200 0.106 0.000 1.421 178 S CB -1.134 62.112 63.200 0.078 0.000 0.335 178 S HN 1.218 nan 8.310 nan 0.000 1.550 179 S N 0.481 116.248 115.700 0.113 0.000 2.599 179 S HA 0.821 5.291 4.470 -0.000 0.000 0.287 179 S C -2.317 172.286 174.600 0.005 0.000 1.105 179 S CA -0.755 57.504 58.200 0.098 0.000 0.899 179 S CB 1.598 64.907 63.200 0.182 0.000 1.100 179 S HN 0.491 nan 8.310 nan 0.000 0.482 180 P HA 0.119 nan 4.420 nan 0.000 0.223 180 P C -0.749 176.295 177.300 -0.426 0.000 1.151 180 P CA 0.929 63.830 63.100 -0.331 0.000 0.787 180 P CB -0.090 31.282 31.700 -0.546 0.000 0.788 181 Y N -1.039 119.260 120.300 -0.002 0.000 2.419 181 Y HA 0.272 4.822 4.550 -0.000 0.000 0.328 181 Y C 1.856 177.777 175.900 0.035 0.000 1.162 181 Y CA -0.653 57.450 58.100 0.005 0.000 1.174 181 Y CB 1.026 39.474 38.460 -0.020 0.000 1.228 181 Y HN -0.253 nan 8.280 nan 0.000 0.473 182 E N 0.815 121.134 120.200 0.197 0.000 2.075 182 E HA 0.017 4.367 4.350 -0.000 0.000 0.190 182 E C 0.070 176.767 176.600 0.161 0.000 0.969 182 E CA 1.040 57.529 56.400 0.147 0.000 0.815 182 E CB 0.260 30.027 29.700 0.111 0.000 0.776 182 E HN 0.695 nan 8.360 nan 0.000 0.457 183 T N -2.868 111.783 114.554 0.162 0.000 2.896 183 T HA 0.804 5.154 4.350 -0.000 0.000 0.297 183 T C -0.103 174.667 174.700 0.118 0.000 1.108 183 T CA -0.556 61.636 62.100 0.153 0.000 1.004 183 T CB 1.877 70.830 68.868 0.141 0.000 1.159 183 T HN 0.208 nan 8.240 nan 0.000 0.499 184 G N 0.985 109.864 108.800 0.132 0.000 2.716 184 G HA2 0.572 4.532 3.960 -0.000 0.000 0.299 184 G HA3 0.572 4.532 3.960 -0.000 0.000 0.299 184 G C -1.755 173.250 174.900 0.175 0.000 1.450 184 G CA -0.913 44.214 45.100 0.045 0.000 0.968 184 G HN 1.203 nan 8.290 nan 0.000 0.566 185 Y N 0.275 120.603 120.300 0.047 0.000 2.553 185 Y HA 0.830 5.380 4.550 -0.000 0.000 0.347 185 Y C -1.005 174.963 175.900 0.114 0.000 1.019 185 Y CA -1.930 56.239 58.100 0.115 0.000 1.032 185 Y CB 2.028 40.480 38.460 -0.013 0.000 1.284 185 Y HN 0.617 nan 8.280 nan 0.000 0.466 186 I N 3.530 124.319 120.570 0.364 0.000 2.355 186 I HA 0.443 4.613 4.170 -0.000 0.000 0.288 186 I C -1.123 175.139 176.117 0.243 0.000 0.999 186 I CA -0.786 60.629 61.300 0.193 0.000 1.163 186 I CB 0.969 39.110 38.000 0.235 0.000 1.316 186 I HN 0.830 nan 8.210 nan 0.000 0.454 187 K N 7.052 127.491 120.400 0.066 0.000 2.206 187 K HA 0.444 4.764 4.320 -0.000 0.000 0.264 187 K C -1.749 174.678 176.600 -0.289 0.000 0.967 187 K CA -0.484 55.813 56.287 0.016 0.000 0.844 187 K CB 1.075 33.595 32.500 0.032 0.000 1.099 187 K HN 0.448 nan 8.250 nan 0.000 0.441 188 F N 4.424 124.065 119.950 -0.515 0.000 2.443 188 F HA 0.453 4.980 4.527 -0.000 0.000 0.335 188 F C 0.068 175.611 175.800 -0.429 0.000 1.104 188 F CA -0.674 56.970 58.000 -0.594 0.000 1.013 188 F CB 1.281 39.583 39.000 -1.162 0.000 1.136 188 F HN 0.267 nan 8.300 nan 0.000 0.470 189 I N 3.057 123.574 120.570 -0.089 0.000 2.410 189 I HA 0.280 4.450 4.170 -0.000 0.000 0.286 189 I C -0.458 175.680 176.117 0.036 0.000 1.009 189 I CA -0.570 60.713 61.300 -0.029 0.000 1.111 189 I CB 1.480 39.453 38.000 -0.045 0.000 1.262 189 I HN 0.560 nan 8.210 nan 0.000 0.443 190 E N 4.101 124.349 120.200 0.081 0.000 2.283 190 E HA 0.099 4.449 4.350 -0.000 0.000 0.271 190 E C 0.608 177.243 176.600 0.059 0.000 1.031 190 E CA -0.477 55.983 56.400 0.099 0.000 0.868 190 E CB 1.006 30.793 29.700 0.145 0.000 1.094 190 E HN 0.595 nan 8.360 nan 0.000 0.401 191 N N 1.745 120.475 118.700 0.051 0.000 2.513 191 N HA -0.207 4.533 4.740 -0.000 0.000 0.187 191 N C 0.403 175.931 175.510 0.030 0.000 1.056 191 N CA 1.011 54.081 53.050 0.033 0.000 0.907 191 N CB -0.301 38.204 38.487 0.030 0.000 0.954 191 N HN 0.389 nan 8.380 nan 0.000 0.445 192 N N -1.730 116.993 118.700 0.038 0.000 2.279 192 N HA 0.245 4.985 4.740 -0.000 0.000 0.226 192 N C 1.046 176.575 175.510 0.032 0.000 1.126 192 N CA 0.088 53.157 53.050 0.031 0.000 0.846 192 N CB 0.072 38.579 38.487 0.032 0.000 1.050 192 N HN 0.239 nan 8.380 nan 0.000 0.502 193 G N -0.020 108.800 108.800 0.033 0.000 2.212 193 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.266 193 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.266 193 G C -0.021 174.905 174.900 0.044 0.000 0.978 193 G CA 0.264 45.382 45.100 0.030 0.000 0.632 193 G HN 0.736 nan 8.290 nan 0.000 0.537 194 N N 1.073 119.812 118.700 0.065 0.000 2.497 194 N HA 0.523 5.263 4.740 -0.000 0.000 0.271 194 N C 0.365 175.956 175.510 0.134 0.000 1.142 194 N CA 0.961 54.068 53.050 0.096 0.000 0.965 194 N CB 0.752 39.304 38.487 0.108 0.000 1.077 194 N HN 0.596 nan 8.380 nan 0.000 0.462 195 T N 0.382 115.018 114.554 0.137 0.000 2.916 195 T HA 0.770 5.120 4.350 -0.000 0.000 0.292 195 T C -0.742 174.090 174.700 0.221 0.000 1.055 195 T CA -0.816 61.350 62.100 0.110 0.000 1.009 195 T CB 0.746 69.635 68.868 0.035 0.000 1.118 195 T HN 0.446 nan 8.240 nan 0.000 0.497 196 F N -0.884 119.097 119.950 0.050 0.000 2.693 196 F HA 0.850 5.377 4.527 -0.000 0.000 0.309 196 F C -1.867 173.919 175.800 -0.022 0.000 1.129 196 F CA -1.487 56.464 58.000 -0.082 0.000 0.948 196 F CB 1.172 40.040 39.000 -0.219 0.000 1.315 196 F HN 0.941 nan 8.300 nan 0.000 0.447 197 W N 0.634 121.849 121.300 -0.143 0.000 3.062 197 W HA 0.738 5.397 4.660 -0.000 0.000 0.336 197 W C -2.684 173.727 176.519 -0.180 0.000 1.224 197 W CA -1.863 55.357 57.345 -0.207 0.000 1.159 197 W CB 0.902 30.309 29.460 -0.088 0.000 1.454 197 W HN 0.764 nan 8.180 nan 0.000 0.569 198 Y N 0.951 121.551 120.300 0.500 0.000 2.462 198 Y HA 0.182 4.732 4.550 -0.000 0.000 0.346 198 Y C 0.309 176.501 175.900 0.486 0.000 0.976 198 Y CA -1.070 57.208 58.100 0.297 0.000 1.044 198 Y CB 2.054 40.666 38.460 0.252 0.000 1.230 198 Y HN 0.244 nan 8.280 nan 0.000 0.455 199 D N 2.744 123.466 120.400 0.537 0.000 2.351 199 D HA 0.137 4.777 4.640 -0.000 0.000 0.251 199 D C 0.146 176.726 176.300 0.467 0.000 1.137 199 D CA 0.162 54.443 54.000 0.468 0.000 0.879 199 D CB 1.308 42.242 40.800 0.224 0.000 1.181 199 D HN 0.651 nan 8.370 nan 0.000 0.448 200 M N 2.311 122.153 119.600 0.404 0.000 2.441 200 M HA 0.109 4.589 4.480 -0.000 0.000 0.244 200 M C 0.209 176.693 176.300 0.306 0.000 1.122 200 M CA 0.220 55.749 55.300 0.382 0.000 1.041 200 M CB 0.352 33.112 32.600 0.266 0.000 1.438 200 M HN 0.176 nan 8.290 nan 0.000 0.484 201 M N 1.731 121.494 119.600 0.271 0.000 2.478 201 M HA 0.451 4.931 4.480 -0.000 0.000 0.327 201 M C -2.350 174.011 176.300 0.102 0.000 1.187 201 M CA -2.634 52.747 55.300 0.134 0.000 1.022 201 M CB 0.738 33.453 32.600 0.192 0.000 1.629 201 M HN -0.218 nan 8.290 nan 0.000 0.461 202 P HA 0.194 nan 4.420 nan 0.000 0.272 202 P C -0.777 176.378 177.300 -0.242 0.000 1.223 202 P CA -0.304 62.551 63.100 -0.410 0.000 0.784 202 P CB 0.381 31.340 31.700 -1.235 0.000 0.923 203 A N 4.051 126.748 122.820 -0.205 0.000 2.466 203 A HA 0.330 4.650 4.320 -0.000 0.000 0.238 203 A C -1.771 175.694 177.584 -0.198 0.000 1.074 203 A CA -1.035 50.658 52.037 -0.574 0.000 0.774 203 A CB -1.432 17.483 19.000 -0.143 0.000 1.015 203 A HN 0.478 nan 8.150 nan 0.000 0.498 204 P HA 0.434 nan 4.420 nan 0.000 0.269 204 P C 0.392 177.747 177.300 0.093 0.000 1.215 204 P CA 1.099 64.217 63.100 0.030 0.000 0.780 204 P CB 0.879 32.585 31.700 0.011 0.000 0.898 205 G N 2.506 111.372 108.800 0.111 0.000 2.334 205 G HA2 0.030 3.990 3.960 -0.000 0.000 0.315 205 G HA3 0.030 3.990 3.960 -0.000 0.000 0.315 205 G C -0.593 174.295 174.900 -0.020 0.000 1.284 205 G CA 0.065 45.201 45.100 0.061 0.000 0.985 205 G HN 0.515 nan 8.290 nan 0.000 0.504 206 D N -0.696 119.675 120.400 -0.049 0.000 2.398 206 D HA 0.270 4.910 4.640 -0.000 0.000 0.210 206 D C 0.552 176.796 176.300 -0.093 0.000 1.094 206 D CA 0.314 54.216 54.000 -0.163 0.000 0.839 206 D CB 0.626 41.359 40.800 -0.112 0.000 0.963 206 D HN 0.376 nan 8.370 nan 0.000 0.506 207 K N 0.433 120.885 120.400 0.086 0.000 2.507 207 K HA 0.233 4.553 4.320 -0.000 0.000 0.251 207 K C -1.688 175.127 176.600 0.358 0.000 0.943 207 K CA -0.860 55.532 56.287 0.175 0.000 0.794 207 K CB 1.859 34.411 32.500 0.088 0.000 1.188 207 K HN -0.012 nan 8.250 nan 0.000 0.428 208 F N 3.713 123.822 119.950 0.266 0.000 2.424 208 F HA 0.162 4.689 4.527 -0.000 0.000 0.356 208 F C 0.223 176.047 175.800 0.039 0.000 1.110 208 F CA -0.874 57.198 58.000 0.121 0.000 1.161 208 F CB 0.583 39.575 39.000 -0.013 0.000 1.115 208 F HN 0.358 nan 8.300 nan 0.000 0.507 209 D N 6.204 126.314 120.400 -0.483 0.000 2.479 209 D HA 0.102 4.742 4.640 -0.000 0.000 0.218 209 D C 0.804 176.575 176.300 -0.882 0.000 1.131 209 D CA 0.088 53.795 54.000 -0.488 0.000 0.916 209 D CB 0.818 41.488 40.800 -0.216 0.000 1.022 209 D HN 0.782 nan 8.370 nan 0.000 0.515 210 Q N 1.262 120.494 119.800 -0.946 0.000 2.077 210 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 210 Q C 1.823 177.552 176.000 -0.450 0.000 0.989 210 Q CA 1.572 56.940 55.803 -0.726 0.000 0.853 210 Q CB -0.095 28.489 28.738 -0.256 0.000 0.907 210 Q HN 0.400 nan 8.270 nan 0.000 0.418 211 S N 0.524 115.891 115.700 -0.555 0.000 2.359 211 S HA -0.218 4.252 4.470 -0.000 0.000 0.224 211 S C 1.906 176.296 174.600 -0.349 0.000 1.035 211 S CA 1.696 59.449 58.200 -0.745 0.000 1.018 211 S CB -0.084 62.690 63.200 -0.709 0.000 0.876 211 S HN 0.150 nan 8.310 nan 0.000 0.448 212 K N 0.227 120.468 120.400 -0.266 0.000 2.097 212 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 212 K C 1.881 178.350 176.600 -0.220 0.000 1.050 212 K CA 1.689 57.857 56.287 -0.199 0.000 0.938 212 K CB -0.999 31.428 32.500 -0.121 0.000 0.718 212 K HN 0.597 nan 8.250 nan 0.000 0.442 213 Y N 0.647 120.765 120.300 -0.303 0.000 2.133 213 Y HA -0.063 4.487 4.550 -0.000 0.000 0.287 213 Y C 1.586 177.312 175.900 -0.289 0.000 1.134 213 Y CA 1.795 59.782 58.100 -0.188 0.000 1.133 213 Y CB -0.204 38.247 38.460 -0.015 0.000 0.987 213 Y HN 0.006 nan 8.280 nan 0.000 0.502 214 L N 0.133 121.207 121.223 -0.248 0.000 2.353 214 L HA -0.242 4.098 4.340 -0.000 0.000 0.220 214 L C 2.598 179.018 176.870 -0.751 0.000 1.133 214 L CA 1.239 55.888 54.840 -0.319 0.000 0.798 214 L CB -0.506 41.632 42.059 0.131 0.000 0.922 214 L HN 0.400 nan 8.230 nan 0.000 0.445 215 M N 0.335 119.261 119.600 -1.123 0.000 2.435 215 M HA -0.254 4.226 4.480 -0.000 0.000 0.262 215 M C 2.319 178.132 176.300 -0.812 0.000 1.065 215 M CA 1.519 55.892 55.300 -1.544 0.000 1.076 215 M CB -0.053 31.986 32.600 -0.935 0.000 1.403 215 M HN 0.405 nan 8.290 nan 0.000 0.454 216 M N -1.645 117.509 119.600 -0.743 0.000 2.279 216 M HA -0.199 4.281 4.480 -0.000 0.000 0.264 216 M C 0.841 176.835 176.300 -0.509 0.000 1.062 216 M CA 1.714 56.636 55.300 -0.631 0.000 1.099 216 M CB -1.203 30.924 32.600 -0.789 0.000 1.394 216 M HN 0.198 nan 8.290 nan 0.000 0.426 217 Y N 1.355 121.431 120.300 -0.373 0.000 2.519 217 Y HA 0.061 4.611 4.550 -0.000 0.000 0.311 217 Y C 2.012 177.857 175.900 -0.093 0.000 1.207 217 Y CA -0.093 57.872 58.100 -0.225 0.000 1.289 217 Y CB -0.950 37.443 38.460 -0.113 0.000 1.059 217 Y HN 0.504 nan 8.280 nan 0.000 0.507 218 N N 1.183 119.876 118.700 -0.011 0.000 2.060 218 N HA -0.239 4.501 4.740 -0.000 0.000 0.195 218 N C 1.346 176.886 175.510 0.050 0.000 1.028 218 N CA 1.670 54.749 53.050 0.048 0.000 0.861 218 N CB -0.095 38.354 38.487 -0.064 0.000 1.029 218 N HN 0.489 nan 8.380 nan 0.000 0.428 219 D N -0.215 120.180 120.400 -0.008 0.000 2.350 219 D HA -0.147 4.493 4.640 -0.000 0.000 0.216 219 D C 0.239 176.538 176.300 -0.002 0.000 0.968 219 D CA 0.464 54.453 54.000 -0.018 0.000 0.894 219 D CB -0.717 40.040 40.800 -0.073 0.000 0.909 219 D HN 0.225 nan 8.370 nan 0.000 0.520 220 N N -0.505 118.203 118.700 0.012 0.000 2.735 220 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 220 N C -0.860 174.630 175.510 -0.034 0.000 1.083 220 N CA 0.487 53.531 53.050 -0.012 0.000 0.703 220 N CB -0.718 37.755 38.487 -0.023 0.000 1.005 220 N HN 0.101 nan 8.380 nan 0.000 0.550 221 K N 0.859 121.221 120.400 -0.063 0.000 2.484 221 K HA 0.080 4.400 4.320 -0.000 0.000 0.280 221 K C 0.065 176.611 176.600 -0.089 0.000 1.013 221 K CA 0.712 56.916 56.287 -0.137 0.000 1.029 221 K CB -0.052 32.267 32.500 -0.303 0.000 0.902 221 K HN 0.425 nan 8.250 nan 0.000 0.481 222 T N -0.252 114.263 114.554 -0.065 0.000 2.908 222 T HA 0.714 5.064 4.350 -0.000 0.000 0.290 222 T C 0.016 174.723 174.700 0.012 0.000 1.034 222 T CA -0.929 61.159 62.100 -0.020 0.000 1.010 222 T CB 1.629 70.496 68.868 -0.002 0.000 1.068 222 T HN 0.310 nan 8.240 nan 0.000 0.481 223 V N -1.608 118.336 119.914 0.050 0.000 3.159 223 V HA 0.728 4.848 4.120 -0.000 0.000 0.308 223 V C -1.281 174.858 176.094 0.076 0.000 1.190 223 V CA -1.248 61.109 62.300 0.096 0.000 1.037 223 V CB 1.854 33.790 31.823 0.188 0.000 1.060 223 V HN 0.979 nan 8.190 nan 0.000 0.437 224 D N 1.774 122.220 120.400 0.077 0.000 2.336 224 D HA 0.328 4.968 4.640 -0.000 0.000 0.249 224 D C 1.478 177.824 176.300 0.077 0.000 1.213 224 D CA 0.724 54.762 54.000 0.063 0.000 0.870 224 D CB 1.628 42.460 40.800 0.054 0.000 1.076 224 D HN 0.899 nan 8.370 nan 0.000 0.483 225 S N 4.321 120.071 115.700 0.083 0.000 2.365 225 S HA -0.294 4.176 4.470 -0.000 0.000 0.225 225 S C 1.703 176.340 174.600 0.062 0.000 1.039 225 S CA 0.893 59.145 58.200 0.085 0.000 1.033 225 S CB -0.313 62.963 63.200 0.127 0.000 0.887 225 S HN 0.545 nan 8.310 nan 0.000 0.447 226 K N 1.186 121.634 120.400 0.079 0.000 2.152 226 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 226 K C 2.306 178.918 176.600 0.020 0.000 1.048 226 K CA 1.577 57.889 56.287 0.041 0.000 0.933 226 K CB -0.256 32.282 32.500 0.063 0.000 0.721 226 K HN 0.722 nan 8.250 nan 0.000 0.447 227 S N -0.686 115.033 115.700 0.032 0.000 2.540 227 S HA 0.091 4.561 4.470 -0.000 0.000 0.222 227 S C 0.457 175.072 174.600 0.024 0.000 1.008 227 S CA -0.639 57.574 58.200 0.023 0.000 0.939 227 S CB 0.387 63.605 63.200 0.029 0.000 0.865 227 S HN -0.004 nan 8.310 nan 0.000 0.499 228 V N 2.128 122.066 119.914 0.039 0.000 2.775 228 V HA 0.477 4.597 4.120 -0.000 0.000 0.299 228 V C -0.724 175.364 176.094 -0.010 0.000 1.062 228 V CA -0.191 62.139 62.300 0.052 0.000 1.063 228 V CB 1.247 33.149 31.823 0.132 0.000 0.994 228 V HN 0.420 nan 8.190 nan 0.000 0.483 229 K N 5.441 125.816 120.400 -0.042 0.000 2.397 229 K HA 0.597 4.917 4.320 -0.000 0.000 0.253 229 K C -1.601 174.870 176.600 -0.216 0.000 0.932 229 K CA -0.586 55.633 56.287 -0.113 0.000 0.795 229 K CB 2.067 34.519 32.500 -0.080 0.000 1.159 229 K HN 0.467 nan 8.250 nan 0.000 0.424 230 I N 2.120 122.504 120.570 -0.311 0.000 2.441 230 I HA 0.243 4.413 4.170 -0.000 0.000 0.295 230 I C -0.493 175.452 176.117 -0.286 0.000 0.994 230 I CA -0.295 60.719 61.300 -0.478 0.000 1.144 230 I CB 1.773 39.403 38.000 -0.617 0.000 1.314 230 I HN 0.494 nan 8.210 nan 0.000 0.445 231 E N 4.443 124.514 120.200 -0.214 0.000 2.218 231 E HA 0.515 4.865 4.350 -0.000 0.000 0.263 231 E C -1.440 175.177 176.600 0.028 0.000 0.879 231 E CA -0.603 55.802 56.400 0.008 0.000 0.762 231 E CB 2.334 32.122 29.700 0.147 0.000 1.166 231 E HN 0.234 nan 8.360 nan 0.000 0.415 232 V N 3.929 123.853 119.914 0.016 0.000 2.333 232 V HA 0.207 4.327 4.120 -0.000 0.000 0.274 232 V C -0.847 175.168 176.094 -0.131 0.000 1.028 232 V CA -0.711 61.553 62.300 -0.060 0.000 0.851 232 V CB 0.566 32.347 31.823 -0.069 0.000 1.000 232 V HN 0.638 nan 8.190 nan 0.000 0.456 233 H N 5.277 124.017 119.070 -0.550 0.000 2.597 233 H HA 0.658 5.214 4.556 -0.000 0.000 0.303 233 H C -0.304 174.725 175.328 -0.498 0.000 1.057 233 H CA -0.233 55.458 56.048 -0.596 0.000 1.261 233 H CB 0.804 29.905 29.762 -1.103 0.000 1.397 233 H HN 0.504 nan 8.280 nan 0.000 0.461 234 L N 2.054 123.129 121.223 -0.248 0.000 2.303 234 L HA 0.717 5.057 4.340 -0.000 0.000 0.266 234 L C 0.155 177.001 176.870 -0.040 0.000 1.011 234 L CA -0.982 53.718 54.840 -0.234 0.000 0.818 234 L CB 2.135 43.817 42.059 -0.629 0.000 1.326 234 L HN 0.621 nan 8.230 nan 0.000 0.435 235 T N -2.732 111.877 114.554 0.091 0.000 2.916 235 T HA 0.558 4.908 4.350 -0.000 0.000 0.305 235 T C -0.488 174.352 174.700 0.234 0.000 1.119 235 T CA -0.750 61.441 62.100 0.151 0.000 1.008 235 T CB 1.791 70.721 68.868 0.103 0.000 1.129 235 T HN 0.654 nan 8.240 nan 0.000 0.480 236 T N -0.180 114.472 114.554 0.163 0.000 2.875 236 T HA 0.436 4.786 4.350 -0.000 0.000 0.284 236 T C 1.221 175.957 174.700 0.060 0.000 0.995 236 T CA -1.007 61.144 62.100 0.084 0.000 1.060 236 T CB 1.974 70.853 68.868 0.019 0.000 0.967 236 T HN 0.820 nan 8.240 nan 0.000 0.476 237 K N 1.660 122.085 120.400 0.042 0.000 2.059 237 K HA -0.277 4.043 4.320 -0.000 0.000 0.212 237 K C 1.677 178.296 176.600 0.032 0.000 1.050 237 K CA 2.552 58.863 56.287 0.041 0.000 0.927 237 K CB -0.197 32.322 32.500 0.031 0.000 0.714 237 K HN 0.846 nan 8.250 nan 0.000 0.447 238 N N -1.564 117.148 118.700 0.020 0.000 2.415 238 N HA 0.130 4.870 4.740 -0.000 0.000 0.174 238 N C 0.545 176.066 175.510 0.018 0.000 1.048 238 N CA 0.584 53.644 53.050 0.017 0.000 0.895 238 N CB 0.805 39.297 38.487 0.008 0.000 1.036 238 N HN 0.310 nan 8.380 nan 0.000 0.449 239 G N 0.000 108.812 108.800 0.020 0.000 5.446 239 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 239 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 239 G CA 0.000 45.114 45.100 0.023 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925