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 1qr4_1_A DATA FIRST_RESID 1 DATA SEQUENCE DNPKDLEVSD PTETTLSLRW RRPVAKFDRY RLTYVSPSGK KNEMEIPVDS DATA SEQUENCE TSFILRGLDA GTEYTISLVA EKGRHKSKPT TIKGSTVVGS PKGISFSDIT DATA SEQUENCE ENSATVSWTP PRSRVDSYRV SYVPITGGTP NVVTVDGSKT RTKLVKLVPG DATA SEQUENCE VDYNVNIISV KGFEESEPIS GILKT 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.261 176.300 -0.065 0.000 2.045 1 D CA 0.000 53.984 54.000 -0.026 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 2 N N 2.132 120.801 118.700 -0.050 0.000 2.482 2 N HA 0.591 5.351 4.740 0.033 0.000 0.279 2 N C -2.808 172.677 175.510 -0.042 0.000 1.182 2 N CA -1.587 51.420 53.050 -0.071 0.000 0.969 2 N CB 0.513 38.969 38.487 -0.053 0.000 1.201 2 N HN 0.097 nan 8.380 nan 0.000 0.523 3 P HA 0.147 nan 4.420 nan 0.000 0.271 3 P C -0.355 176.979 177.300 0.057 0.000 1.226 3 P CA 0.229 63.349 63.100 0.034 0.000 0.765 3 P CB 0.469 32.117 31.700 -0.087 0.000 0.835 4 K N 1.696 122.167 120.400 0.118 0.000 2.132 4 K HA 0.210 4.550 4.320 0.033 0.000 0.241 4 K C -0.018 176.662 176.600 0.134 0.000 1.000 4 K CA -0.771 55.574 56.287 0.097 0.000 0.911 4 K CB 0.471 33.019 32.500 0.080 0.000 1.093 4 K HN 0.442 nan 8.250 nan 0.000 0.460 5 D N 1.514 121.970 120.400 0.094 0.000 2.810 5 D HA -0.200 4.460 4.640 0.033 0.000 0.224 5 D C -0.726 175.656 176.300 0.135 0.000 1.222 5 D CA 0.571 54.627 54.000 0.094 0.000 0.698 5 D CB -0.672 40.173 40.800 0.075 0.000 0.961 5 D HN 0.170 nan 8.370 nan 0.000 0.403 6 L N 1.696 122.994 121.223 0.125 0.000 2.325 6 L HA 0.178 4.538 4.340 0.033 0.000 0.284 6 L C 0.523 177.458 176.870 0.108 0.000 1.089 6 L CA 0.209 55.138 54.840 0.149 0.000 0.836 6 L CB 0.575 42.675 42.059 0.067 0.000 1.184 6 L HN 0.161 nan 8.230 nan 0.000 0.444 7 E N 3.685 123.959 120.200 0.123 0.000 2.288 7 E HA 0.568 4.938 4.350 0.033 0.000 0.268 7 E C -1.543 175.108 176.600 0.084 0.000 0.885 7 E CA -1.102 55.347 56.400 0.082 0.000 0.767 7 E CB 2.250 31.985 29.700 0.058 0.000 1.220 7 E HN 0.332 nan 8.360 nan 0.000 0.427 8 V N 1.613 121.563 119.914 0.061 0.000 2.435 8 V HA 0.607 4.747 4.120 0.033 0.000 0.290 8 V C -0.905 175.209 176.094 0.033 0.000 1.030 8 V CA -0.068 62.263 62.300 0.052 0.000 0.881 8 V CB 1.438 33.288 31.823 0.046 0.000 0.983 8 V HN 0.798 nan 8.190 nan 0.000 0.445 9 S N 3.642 119.356 115.700 0.024 0.000 2.671 9 S HA 0.548 5.038 4.470 0.033 0.000 0.299 9 S C -0.916 173.685 174.600 0.001 0.000 1.116 9 S CA -0.194 58.012 58.200 0.010 0.000 0.912 9 S CB 1.364 64.566 63.200 0.003 0.000 1.130 9 S HN 1.002 nan 8.310 nan 0.000 0.501 10 D N 0.779 121.178 120.400 -0.003 0.000 2.735 10 D HA -0.093 4.567 4.640 0.033 0.000 0.235 10 D C -2.473 173.822 176.300 -0.007 0.000 1.175 10 D CA 0.405 54.400 54.000 -0.008 0.000 0.683 10 D CB -1.655 39.134 40.800 -0.017 0.000 1.008 10 D HN 0.311 nan 8.370 nan 0.000 0.416 11 P HA 0.089 nan 4.420 nan 0.000 0.264 11 P C 0.191 177.493 177.300 0.003 0.000 1.193 11 P CA 0.499 63.603 63.100 0.007 0.000 0.763 11 P CB 0.874 32.586 31.700 0.018 0.000 0.810 12 T N 1.386 115.939 114.554 -0.000 0.000 2.807 12 T HA 0.191 4.562 4.350 0.033 0.000 0.277 12 T C 1.128 175.835 174.700 0.012 0.000 1.006 12 T CA -0.531 61.569 62.100 -0.000 0.000 1.006 12 T CB 1.252 70.111 68.868 -0.015 0.000 1.274 12 T HN 0.318 nan 8.240 nan 0.000 0.569 13 E N -0.065 120.144 120.200 0.014 0.000 2.216 13 E HA -0.014 4.356 4.350 0.033 0.000 0.192 13 E C 1.350 177.971 176.600 0.035 0.000 0.988 13 E CA 0.718 57.135 56.400 0.028 0.000 0.834 13 E CB 0.229 29.944 29.700 0.026 0.000 0.772 13 E HN 0.480 nan 8.360 nan 0.000 0.479 14 T N -0.429 114.133 114.554 0.014 0.000 3.058 14 T HA 0.050 4.420 4.350 0.033 0.000 0.278 14 T C -0.037 174.641 174.700 -0.037 0.000 0.974 14 T CA 0.322 62.425 62.100 0.006 0.000 0.893 14 T CB 0.508 69.380 68.868 0.007 0.000 1.138 14 T HN 0.230 nan 8.240 nan 0.000 0.529 15 T N -0.154 114.372 114.554 -0.046 0.000 2.901 15 T HA 0.787 5.157 4.350 0.033 0.000 0.293 15 T C -1.264 173.390 174.700 -0.076 0.000 1.084 15 T CA -0.802 61.247 62.100 -0.085 0.000 1.008 15 T CB 1.916 70.731 68.868 -0.088 0.000 1.170 15 T HN 0.107 nan 8.240 nan 0.000 0.509 16 L N 1.186 122.349 121.223 -0.100 0.000 2.455 16 L HA 0.612 4.973 4.340 0.033 0.000 0.264 16 L C -0.400 176.442 176.870 -0.048 0.000 0.968 16 L CA -0.998 53.803 54.840 -0.064 0.000 0.827 16 L CB 2.533 44.543 42.059 -0.081 0.000 1.317 16 L HN 0.831 nan 8.230 nan 0.000 0.407 17 S N 3.590 119.279 115.700 -0.019 0.000 2.422 17 S HA 0.666 5.156 4.470 0.033 0.000 0.308 17 S C -0.628 174.007 174.600 0.059 0.000 1.097 17 S CA -0.512 57.687 58.200 -0.002 0.000 1.099 17 S CB 0.189 63.375 63.200 -0.022 0.000 0.976 17 S HN 0.402 nan 8.310 nan 0.000 0.471 18 L N 4.979 126.289 121.223 0.145 0.000 2.322 18 L HA 0.695 5.055 4.340 0.033 0.000 0.279 18 L C 0.331 177.336 176.870 0.225 0.000 1.036 18 L CA -0.735 54.250 54.840 0.241 0.000 0.807 18 L CB 1.473 43.758 42.059 0.376 0.000 1.226 18 L HN 0.577 nan 8.230 nan 0.000 0.433 19 R N 1.981 122.611 120.500 0.217 0.000 2.626 19 R HA 0.589 4.949 4.340 0.033 0.000 0.274 19 R C -2.003 174.410 176.300 0.188 0.000 1.031 19 R CA -0.560 55.539 56.100 -0.002 0.000 0.898 19 R CB 2.139 32.396 30.300 -0.071 0.000 1.222 19 R HN 0.681 nan 8.270 nan 0.000 0.455 20 W N 1.268 122.549 121.300 -0.032 0.000 2.923 20 W HA 0.536 5.195 4.660 -0.001 0.000 0.373 20 W C -1.642 174.875 176.519 -0.004 0.000 1.205 20 W CA -1.100 56.228 57.345 -0.028 0.000 1.180 20 W CB 0.685 30.108 29.460 -0.062 0.000 1.477 20 W HN 0.252 nan 8.180 nan 0.000 0.581 21 R N 2.092 122.769 120.500 0.296 0.000 2.428 21 R HA 0.418 4.778 4.340 0.033 0.000 0.294 21 R C 0.120 176.665 176.300 0.409 0.000 1.000 21 R CA -1.135 55.088 56.100 0.205 0.000 0.960 21 R CB 1.717 32.105 30.300 0.147 0.000 1.076 21 R HN 0.617 nan 8.270 nan 0.000 0.475 22 R N 3.267 123.959 120.500 0.320 0.000 2.539 22 R HA 0.198 4.558 4.340 0.033 0.000 0.275 22 R C -2.169 174.312 176.300 0.303 0.000 1.077 22 R CA -1.285 55.086 56.100 0.452 0.000 1.097 22 R CB 0.483 31.010 30.300 0.378 0.000 1.018 22 R HN 0.297 nan 8.270 nan 0.000 0.483 23 P HA -0.012 nan 4.420 nan 0.000 0.271 23 P C 0.166 177.560 177.300 0.156 0.000 1.218 23 P CA -0.327 62.835 63.100 0.104 0.000 0.780 23 P CB 0.942 32.562 31.700 -0.133 0.000 0.901 24 V N 1.157 121.132 119.914 0.101 0.000 2.719 24 V HA -0.055 4.085 4.120 0.033 0.000 0.252 24 V C 1.183 177.337 176.094 0.099 0.000 1.065 24 V CA 1.461 63.817 62.300 0.094 0.000 1.086 24 V CB -1.049 30.812 31.823 0.063 0.000 0.700 24 V HN 0.624 nan 8.190 nan 0.000 0.467 25 A N 1.244 124.122 122.820 0.096 0.000 2.351 25 A HA 0.427 4.767 4.320 0.033 0.000 0.257 25 A C 0.343 178.031 177.584 0.173 0.000 1.087 25 A CA -0.476 51.622 52.037 0.101 0.000 0.798 25 A CB 0.138 19.178 19.000 0.066 0.000 1.033 25 A HN 0.570 nan 8.150 nan 0.000 0.488 26 K N 0.469 120.940 120.400 0.119 0.000 2.368 26 K HA 0.496 4.836 4.320 0.033 0.000 0.282 26 K C -0.576 176.127 176.600 0.171 0.000 1.035 26 K CA 0.182 56.527 56.287 0.096 0.000 0.973 26 K CB 0.032 32.551 32.500 0.031 0.000 0.957 26 K HN 0.718 nan 8.250 nan 0.000 0.474 27 F N -0.976 118.926 119.950 -0.080 0.000 2.715 27 F HA 0.491 5.038 4.527 0.034 0.000 0.318 27 F C -0.228 175.499 175.800 -0.122 0.000 1.141 27 F CA -1.264 56.666 58.000 -0.117 0.000 0.950 27 F CB 0.967 39.866 39.000 -0.168 0.000 1.374 27 F HN 0.381 nan 8.300 nan 0.000 0.477 28 D N -0.221 120.186 120.400 0.011 0.000 2.154 28 D HA 0.180 4.840 4.640 0.033 0.000 0.211 28 D C 0.280 176.498 176.300 -0.138 0.000 0.977 28 D CA 1.558 55.502 54.000 -0.094 0.000 0.869 28 D CB 0.258 41.054 40.800 -0.006 0.000 1.022 28 D HN 0.627 nan 8.370 nan 0.000 0.461 29 R N -2.400 118.165 120.500 0.108 0.000 2.826 29 R HA 0.386 4.746 4.340 0.033 0.000 0.269 29 R C -1.408 175.036 176.300 0.241 0.000 1.031 29 R CA -0.833 55.355 56.100 0.148 0.000 0.900 29 R CB 0.541 30.899 30.300 0.097 0.000 1.318 29 R HN -0.085 nan 8.270 nan 0.000 0.447 30 Y N -0.330 120.103 120.300 0.222 0.000 2.487 30 Y HA 0.590 5.165 4.550 0.043 0.000 0.337 30 Y C 0.002 175.864 175.900 -0.064 0.000 1.076 30 Y CA -0.905 57.209 58.100 0.023 0.000 1.115 30 Y CB 2.094 40.518 38.460 -0.059 0.000 1.235 30 Y HN 0.378 nan 8.280 nan 0.000 0.468 31 R N 2.605 123.134 120.500 0.048 0.000 2.476 31 R HA 0.585 4.945 4.340 0.033 0.000 0.305 31 R C -2.262 173.977 176.300 -0.102 0.000 0.965 31 R CA -0.896 55.186 56.100 -0.029 0.000 0.867 31 R CB 1.165 31.450 30.300 -0.025 0.000 1.176 31 R HN 0.701 nan 8.270 nan 0.000 0.447 32 L N 4.288 125.428 121.223 -0.138 0.000 2.305 32 L HA 0.533 4.893 4.340 0.033 0.000 0.284 32 L C -0.918 175.924 176.870 -0.047 0.000 1.013 32 L CA 0.070 54.816 54.840 -0.157 0.000 0.819 32 L CB 1.879 43.768 42.059 -0.283 0.000 1.227 32 L HN 0.786 nan 8.230 nan 0.000 0.417 33 T N 1.763 116.306 114.554 -0.018 0.000 2.887 33 T HA 0.768 5.138 4.350 0.033 0.000 0.288 33 T C -0.918 173.842 174.700 0.100 0.000 1.021 33 T CA -0.554 61.534 62.100 -0.019 0.000 1.000 33 T CB 1.518 70.353 68.868 -0.055 0.000 1.034 33 T HN 0.576 nan 8.240 nan 0.000 0.467 34 Y N 0.113 120.410 120.300 -0.005 0.000 2.442 34 Y HA 0.691 5.263 4.550 0.038 0.000 0.330 34 Y C -1.067 174.900 175.900 0.111 0.000 1.100 34 Y CA -1.694 56.431 58.100 0.043 0.000 1.034 34 Y CB 0.853 39.309 38.460 -0.008 0.000 1.285 34 Y HN 0.756 nan 8.280 nan 0.000 0.440 35 V N 1.116 121.173 119.914 0.238 0.000 2.715 35 V HA 0.920 5.060 4.120 0.033 0.000 0.310 35 V C -0.066 176.185 176.094 0.260 0.000 1.054 35 V CA -0.041 62.354 62.300 0.159 0.000 0.928 35 V CB 1.427 33.282 31.823 0.053 0.000 1.007 35 V HN 1.244 nan 8.190 nan 0.000 0.437 36 S N 3.112 118.909 115.700 0.163 0.000 2.707 36 S HA 0.608 5.098 4.470 0.033 0.000 0.276 36 S C -1.886 172.672 174.600 -0.071 0.000 1.179 36 S CA -1.184 56.989 58.200 -0.045 0.000 0.992 36 S CB 1.045 64.239 63.200 -0.011 0.000 1.030 36 S HN 0.666 nan 8.310 nan 0.000 0.554 37 P HA -0.018 nan 4.420 nan 0.000 0.226 37 P C 1.080 178.354 177.300 -0.044 0.000 1.146 37 P CA 1.071 64.122 63.100 -0.082 0.000 0.773 37 P CB -0.101 31.538 31.700 -0.102 0.000 0.772 38 S N -2.617 113.062 115.700 -0.034 0.000 2.575 38 S HA 0.301 4.791 4.470 0.033 0.000 0.215 38 S C 1.573 176.169 174.600 -0.007 0.000 0.966 38 S CA 0.367 58.558 58.200 -0.015 0.000 0.911 38 S CB -0.797 62.399 63.200 -0.007 0.000 0.780 38 S HN 0.233 nan 8.310 nan 0.000 0.514 39 G N 1.190 109.987 108.800 -0.005 0.000 2.132 39 G HA2 -0.271 3.709 3.960 0.033 0.000 0.234 39 G HA3 -0.271 3.709 3.960 0.033 0.000 0.234 39 G C -0.083 174.816 174.900 -0.003 0.000 0.989 39 G CA 0.107 45.206 45.100 -0.002 0.000 0.676 39 G HN 0.736 nan 8.290 nan 0.000 0.522 40 K N 1.067 121.471 120.400 0.007 0.000 2.349 40 K HA 0.490 4.830 4.320 0.033 0.000 0.289 40 K C 0.350 176.928 176.600 -0.037 0.000 1.064 40 K CA -0.293 55.992 56.287 -0.002 0.000 0.947 40 K CB 0.398 32.915 32.500 0.029 0.000 1.007 40 K HN 0.239 nan 8.250 nan 0.000 0.478 41 K N 4.150 124.502 120.400 -0.081 0.000 2.211 41 K HA 0.258 4.598 4.320 0.033 0.000 0.275 41 K C -1.021 175.424 176.600 -0.259 0.000 1.024 41 K CA -0.555 55.639 56.287 -0.155 0.000 0.887 41 K CB 0.620 33.061 32.500 -0.098 0.000 1.084 41 K HN 0.729 nan 8.250 nan 0.000 0.463 42 N N 2.262 120.645 118.700 -0.528 0.000 2.284 42 N HA 0.234 4.994 4.740 0.033 0.000 0.300 42 N C -1.539 173.714 175.510 -0.428 0.000 1.047 42 N CA -0.696 52.014 53.050 -0.567 0.000 0.821 42 N CB 1.961 39.876 38.487 -0.952 0.000 1.337 42 N HN 0.450 nan 8.380 nan 0.000 0.482 43 E N 1.390 121.478 120.200 -0.186 0.000 2.263 43 E HA 0.636 5.006 4.350 0.033 0.000 0.264 43 E C -0.857 175.730 176.600 -0.020 0.000 0.923 43 E CA -0.719 55.628 56.400 -0.089 0.000 0.802 43 E CB 2.149 31.811 29.700 -0.065 0.000 1.228 43 E HN 0.307 nan 8.360 nan 0.000 0.417 44 M N 1.178 120.765 119.600 -0.022 0.000 2.490 44 M HA 0.220 4.720 4.480 0.033 0.000 0.286 44 M C -1.638 174.632 176.300 -0.050 0.000 1.185 44 M CA -0.480 54.810 55.300 -0.017 0.000 0.912 44 M CB 2.749 35.336 32.600 -0.021 0.000 1.744 44 M HN 0.378 nan 8.290 nan 0.000 0.494 45 E N 2.858 123.051 120.200 -0.012 0.000 2.166 45 E HA 0.653 5.023 4.350 0.033 0.000 0.275 45 E C -1.265 175.354 176.600 0.033 0.000 0.941 45 E CA -0.538 55.872 56.400 0.017 0.000 0.784 45 E CB 2.466 32.190 29.700 0.040 0.000 1.115 45 E HN 0.467 nan 8.360 nan 0.000 0.399 46 I N 3.744 124.362 120.570 0.081 0.000 2.433 46 I HA 0.291 4.481 4.170 0.033 0.000 0.292 46 I C -2.327 173.978 176.117 0.314 0.000 1.001 46 I CA -2.686 58.701 61.300 0.145 0.000 1.119 46 I CB 1.704 39.714 38.000 0.016 0.000 1.289 46 I HN 0.178 nan 8.210 nan 0.000 0.438 47 P HA -0.066 nan 4.420 nan 0.000 0.265 47 P C 1.090 178.593 177.300 0.338 0.000 1.187 47 P CA -0.177 63.057 63.100 0.224 0.000 0.766 47 P CB 0.503 32.304 31.700 0.168 0.000 0.820 48 V N 0.378 120.384 119.914 0.152 0.000 2.688 48 V HA -0.222 3.918 4.120 0.033 0.000 0.256 48 V C 1.253 177.476 176.094 0.216 0.000 1.084 48 V CA 2.117 64.443 62.300 0.043 0.000 1.103 48 V CB -1.361 30.210 31.823 -0.420 0.000 0.688 48 V HN 0.574 nan 8.190 nan 0.000 0.480 49 D N 0.316 120.816 120.400 0.167 0.000 2.328 49 D HA 0.029 4.689 4.640 0.033 0.000 0.226 49 D C 0.599 176.988 176.300 0.148 0.000 1.066 49 D CA 0.237 54.316 54.000 0.132 0.000 0.861 49 D CB 0.186 41.026 40.800 0.066 0.000 0.912 49 D HN 0.555 nan 8.370 nan 0.000 0.521 50 S N 0.037 115.881 115.700 0.241 0.000 2.525 50 S HA 0.397 4.887 4.470 0.033 0.000 0.290 50 S C 0.882 175.432 174.600 -0.083 0.000 1.152 50 S CA -0.669 57.599 58.200 0.113 0.000 1.072 50 S CB 1.794 65.117 63.200 0.205 0.000 1.027 50 S HN 0.337 nan 8.310 nan 0.000 0.500 51 T N -2.300 111.940 114.554 -0.523 0.000 3.144 51 T HA 0.393 4.763 4.350 0.033 0.000 0.290 51 T C 0.106 173.890 174.700 -1.527 0.000 0.966 51 T CA -0.299 61.040 62.100 -1.267 0.000 0.907 51 T CB 0.196 68.675 68.868 -0.649 0.000 1.152 51 T HN 0.413 nan 8.240 nan 0.000 0.532 52 S N 0.319 115.457 115.700 -0.938 0.000 2.537 52 S HA 0.778 5.268 4.470 0.033 0.000 0.270 52 S C -2.321 172.276 174.600 -0.005 0.000 1.142 52 S CA -0.695 57.238 58.200 -0.446 0.000 0.870 52 S CB 1.792 64.844 63.200 -0.246 0.000 1.112 52 S HN 0.509 nan 8.310 nan 0.000 0.466 53 F N 4.292 124.238 119.950 -0.006 0.000 2.652 53 F HA 0.510 5.050 4.527 0.022 0.000 0.320 53 F C -2.139 173.688 175.800 0.045 0.000 1.115 53 F CA -0.782 57.266 58.000 0.079 0.000 1.053 53 F CB 0.775 39.907 39.000 0.221 0.000 1.297 53 F HN 0.448 nan 8.300 nan 0.000 0.471 54 I N 6.710 126.879 120.570 -0.667 0.000 2.312 54 I HA 0.225 4.415 4.170 0.033 0.000 0.291 54 I C -0.416 175.248 176.117 -0.756 0.000 1.031 54 I CA -0.610 60.389 61.300 -0.502 0.000 1.293 54 I CB 0.913 38.702 38.000 -0.352 0.000 1.403 54 I HN 0.487 nan 8.210 nan 0.000 0.484 55 L N 9.267 130.338 121.223 -0.254 0.000 2.367 55 L HA 0.343 4.703 4.340 0.033 0.000 0.275 55 L C 0.133 176.888 176.870 -0.193 0.000 1.129 55 L CA 0.392 55.183 54.840 -0.082 0.000 0.839 55 L CB 0.135 42.149 42.059 -0.076 0.000 1.133 55 L HN 0.563 nan 8.230 nan 0.000 0.453 56 R N 2.595 123.004 120.500 -0.151 0.000 2.888 56 R HA 0.691 5.051 4.340 0.033 0.000 0.264 56 R C 0.226 176.487 176.300 -0.064 0.000 1.045 56 R CA -0.518 55.513 56.100 -0.116 0.000 0.962 56 R CB 1.646 31.886 30.300 -0.101 0.000 1.210 56 R HN 0.770 nan 8.270 nan 0.000 0.479 57 G N 0.818 109.599 108.800 -0.033 0.000 2.137 57 G HA2 -0.215 3.765 3.960 0.033 0.000 0.237 57 G HA3 -0.215 3.765 3.960 0.033 0.000 0.237 57 G C -0.136 174.787 174.900 0.039 0.000 1.002 57 G CA -0.106 45.006 45.100 0.020 0.000 0.702 57 G HN 0.235 nan 8.290 nan 0.000 0.515 58 L N -0.398 120.821 121.223 -0.008 0.000 2.431 58 L HA 0.628 4.989 4.340 0.033 0.000 0.260 58 L C 0.301 177.261 176.870 0.150 0.000 1.098 58 L CA -1.116 53.757 54.840 0.054 0.000 0.800 58 L CB 0.424 42.407 42.059 -0.126 0.000 1.210 58 L HN -0.052 nan 8.230 nan 0.000 0.465 59 D N -0.173 120.388 120.400 0.268 0.000 2.340 59 D HA 0.505 5.165 4.640 0.033 0.000 0.251 59 D C -0.171 176.218 176.300 0.147 0.000 1.080 59 D CA -0.242 53.860 54.000 0.171 0.000 0.971 59 D CB 1.493 42.379 40.800 0.142 0.000 1.137 59 D HN 0.589 nan 8.370 nan 0.000 0.475 60 A N -0.258 122.615 122.820 0.088 0.000 2.340 60 A HA 0.550 4.890 4.320 0.033 0.000 0.268 60 A C 1.032 178.646 177.584 0.049 0.000 1.100 60 A CA 0.043 52.121 52.037 0.067 0.000 0.803 60 A CB -0.037 18.992 19.000 0.049 0.000 1.043 60 A HN 0.806 nan 8.150 nan 0.000 0.488 61 G N 1.677 110.504 108.800 0.044 0.000 2.393 61 G HA2 -0.088 3.893 3.960 0.033 0.000 0.299 61 G HA3 -0.088 3.893 3.960 0.033 0.000 0.299 61 G C 0.182 175.086 174.900 0.006 0.000 0.990 61 G CA 0.779 45.893 45.100 0.024 0.000 1.118 61 G HN 1.164 nan 8.290 nan 0.000 0.513 62 T N -0.442 114.118 114.554 0.011 0.000 2.893 62 T HA 0.523 4.893 4.350 0.033 0.000 0.293 62 T C -0.250 174.380 174.700 -0.117 0.000 1.027 62 T CA -0.600 61.444 62.100 -0.093 0.000 0.988 62 T CB 2.394 71.161 68.868 -0.169 0.000 1.043 62 T HN 0.443 nan 8.240 nan 0.000 0.461 63 E N 1.528 121.619 120.200 -0.182 0.000 2.231 63 E HA 0.480 4.850 4.350 0.033 0.000 0.277 63 E C -1.449 175.010 176.600 -0.235 0.000 0.999 63 E CA -0.552 55.791 56.400 -0.096 0.000 0.827 63 E CB 0.797 30.474 29.700 -0.038 0.000 1.101 63 E HN 0.569 nan 8.360 nan 0.000 0.393 64 Y N 0.973 121.301 120.300 0.047 0.000 2.462 64 Y HA 0.268 4.837 4.550 0.031 0.000 0.346 64 Y C -0.173 175.767 175.900 0.065 0.000 0.976 64 Y CA -0.879 57.265 58.100 0.074 0.000 1.044 64 Y CB 2.486 40.999 38.460 0.088 0.000 1.230 64 Y HN 0.341 nan 8.280 nan 0.000 0.455 65 T N 5.021 119.717 114.554 0.236 0.000 2.727 65 T HA 0.508 4.878 4.350 0.033 0.000 0.298 65 T C -0.243 174.560 174.700 0.173 0.000 0.942 65 T CA -0.270 61.919 62.100 0.148 0.000 0.997 65 T CB -0.356 68.568 68.868 0.094 0.000 0.917 65 T HN 0.321 nan 8.240 nan 0.000 0.487 66 I N 3.542 124.187 120.570 0.126 0.000 2.377 66 I HA 0.448 4.638 4.170 0.033 0.000 0.293 66 I C 0.282 176.420 176.117 0.036 0.000 0.987 66 I CA -0.585 60.774 61.300 0.099 0.000 1.185 66 I CB 1.578 39.612 38.000 0.057 0.000 1.341 66 I HN 0.588 nan 8.210 nan 0.000 0.455 67 S N 6.759 122.465 115.700 0.011 0.000 2.571 67 S HA 0.749 5.239 4.470 0.033 0.000 0.284 67 S C -1.068 173.472 174.600 -0.099 0.000 1.128 67 S CA -0.777 57.399 58.200 -0.040 0.000 0.970 67 S CB 2.126 65.312 63.200 -0.024 0.000 1.039 67 S HN 0.447 nan 8.310 nan 0.000 0.485 68 L N 2.948 124.075 121.223 -0.160 0.000 2.342 68 L HA 0.925 5.285 4.340 0.033 0.000 0.271 68 L C -0.977 175.784 176.870 -0.183 0.000 1.008 68 L CA -0.661 54.027 54.840 -0.254 0.000 0.818 68 L CB 1.900 43.667 42.059 -0.487 0.000 1.296 68 L HN 0.848 nan 8.230 nan 0.000 0.427 69 V N 3.747 123.572 119.914 -0.147 0.000 2.932 69 V HA 0.864 5.004 4.120 0.033 0.000 0.307 69 V C -0.948 175.070 176.094 -0.127 0.000 1.147 69 V CA -0.146 62.083 62.300 -0.118 0.000 0.951 69 V CB 2.079 33.850 31.823 -0.087 0.000 1.031 69 V HN 1.079 nan 8.190 nan 0.000 0.426 70 A N 4.752 127.423 122.820 -0.248 0.000 2.269 70 A HA 0.651 4.991 4.320 0.033 0.000 0.302 70 A C -0.017 177.418 177.584 -0.247 0.000 1.266 70 A CA -0.365 51.367 52.037 -0.508 0.000 0.894 70 A CB 0.080 18.497 19.000 -0.972 0.000 1.147 70 A HN 0.870 nan 8.150 nan 0.000 0.537 71 E N 2.562 122.699 120.200 -0.105 0.000 2.044 71 E HA 0.128 4.498 4.350 0.033 0.000 0.282 71 E C 0.108 176.735 176.600 0.046 0.000 1.031 71 E CA -0.262 56.131 56.400 -0.011 0.000 0.824 71 E CB 1.004 30.712 29.700 0.012 0.000 1.076 71 E HN 0.647 nan 8.360 nan 0.000 0.395 72 K N 1.472 121.881 120.400 0.015 0.000 2.418 72 K HA 0.045 4.386 4.320 0.033 0.000 0.195 72 K C 1.075 177.620 176.600 -0.092 0.000 1.035 72 K CA 0.540 56.836 56.287 0.015 0.000 1.003 72 K CB 0.515 33.023 32.500 0.014 0.000 0.793 72 K HN 0.643 nan 8.250 nan 0.000 0.494 73 G N 0.518 109.238 108.800 -0.134 0.000 3.358 73 G HA2 -0.080 3.900 3.960 0.033 0.000 0.106 73 G HA3 -0.080 3.900 3.960 0.033 0.000 0.106 73 G C 0.328 175.148 174.900 -0.132 0.000 1.614 73 G CA -0.354 44.639 45.100 -0.177 0.000 1.046 73 G HN 0.069 nan 8.290 nan 0.000 0.320 74 R N 0.488 120.878 120.500 -0.185 0.000 2.509 74 R HA 0.245 4.605 4.340 0.033 0.000 0.297 74 R C -0.525 175.887 176.300 0.186 0.000 0.951 74 R CA -0.118 55.990 56.100 0.014 0.000 1.103 74 R CB 0.327 30.665 30.300 0.063 0.000 1.283 74 R HN 0.428 nan 8.270 nan 0.000 0.534 75 H N 1.347 120.413 119.070 -0.008 0.000 2.594 75 H HA 0.273 4.849 4.556 0.033 0.000 0.304 75 H C -0.560 174.753 175.328 -0.025 0.000 1.068 75 H CA -0.492 55.548 56.048 -0.015 0.000 1.308 75 H CB 0.844 30.599 29.762 -0.012 0.000 1.409 75 H HN -0.155 nan 8.280 nan 0.000 0.460 76 K N 2.329 122.780 120.400 0.085 0.000 2.201 76 K HA 0.260 4.600 4.320 0.033 0.000 0.278 76 K C 0.668 177.265 176.600 -0.005 0.000 1.027 76 K CA -0.502 55.793 56.287 0.013 0.000 0.909 76 K CB 1.644 34.142 32.500 -0.003 0.000 1.062 76 K HN 0.689 nan 8.250 nan 0.000 0.465 77 S N 2.212 117.884 115.700 -0.046 0.000 2.650 77 S HA 0.006 4.496 4.470 0.033 0.000 0.251 77 S C 0.336 174.906 174.600 -0.050 0.000 1.325 77 S CA -0.455 57.712 58.200 -0.056 0.000 0.967 77 S CB 0.535 63.670 63.200 -0.108 0.000 1.000 77 S HN 0.599 nan 8.310 nan 0.000 0.584 78 K N 1.214 121.585 120.400 -0.048 0.000 2.298 78 K HA 0.276 4.616 4.320 0.033 0.000 0.280 78 K C -2.707 173.863 176.600 -0.050 0.000 1.032 78 K CA -1.781 54.482 56.287 -0.040 0.000 0.958 78 K CB -0.043 32.438 32.500 -0.032 0.000 0.978 78 K HN 0.318 nan 8.250 nan 0.000 0.472 79 P HA 0.070 nan 4.420 nan 0.000 0.271 79 P C -1.218 176.054 177.300 -0.047 0.000 1.216 79 P CA -0.118 62.951 63.100 -0.052 0.000 0.771 79 P CB 0.891 32.567 31.700 -0.039 0.000 0.864 80 T N 2.819 117.336 114.554 -0.062 0.000 2.758 80 T HA 0.457 4.827 4.350 0.033 0.000 0.285 80 T C -0.086 174.589 174.700 -0.043 0.000 0.981 80 T CA -0.262 61.809 62.100 -0.048 0.000 0.965 80 T CB 0.371 69.203 68.868 -0.060 0.000 0.927 80 T HN 0.214 nan 8.240 nan 0.000 0.448 81 T N 4.098 118.642 114.554 -0.018 0.000 2.887 81 T HA 0.806 5.176 4.350 0.033 0.000 0.288 81 T C -0.247 174.459 174.700 0.011 0.000 1.021 81 T CA -0.659 61.438 62.100 -0.005 0.000 1.000 81 T CB 0.826 69.695 68.868 0.001 0.000 1.034 81 T HN 0.697 nan 8.240 nan 0.000 0.467 82 I N -1.302 119.281 120.570 0.022 0.000 3.181 82 I HA 0.719 4.909 4.170 0.033 0.000 0.311 82 I C -1.635 174.513 176.117 0.050 0.000 1.287 82 I CA -1.341 59.979 61.300 0.034 0.000 0.958 82 I CB 2.274 40.297 38.000 0.038 0.000 1.294 82 I HN 0.296 nan 8.210 nan 0.000 0.467 83 K N 1.215 121.647 120.400 0.054 0.000 2.316 83 K HA 0.804 5.145 4.320 0.033 0.000 0.251 83 K C -0.769 175.876 176.600 0.074 0.000 0.934 83 K CA -0.919 55.410 56.287 0.071 0.000 0.802 83 K CB 2.315 34.848 32.500 0.056 0.000 1.171 83 K HN 0.989 nan 8.250 nan 0.000 0.426 84 G N 0.603 109.467 108.800 0.106 0.000 2.740 84 G HA2 0.379 4.359 3.960 0.033 0.000 0.296 84 G HA3 0.379 4.359 3.960 0.033 0.000 0.296 84 G C -1.132 173.859 174.900 0.151 0.000 1.439 84 G CA -0.604 44.556 45.100 0.100 0.000 1.066 84 G HN 0.479 nan 8.290 nan 0.000 0.527 85 S N 0.430 116.198 115.700 0.113 0.000 2.501 85 S HA 0.787 5.277 4.470 0.033 0.000 0.301 85 S C 0.483 175.151 174.600 0.114 0.000 1.096 85 S CA -0.494 57.778 58.200 0.121 0.000 1.063 85 S CB 1.593 64.831 63.200 0.063 0.000 1.042 85 S HN 1.103 nan 8.310 nan 0.000 0.494 86 T N -0.419 114.223 114.554 0.146 0.000 2.860 86 T HA 0.441 4.811 4.350 0.033 0.000 0.299 86 T C 0.413 175.152 174.700 0.065 0.000 1.045 86 T CA -0.718 61.445 62.100 0.106 0.000 1.071 86 T CB 0.790 69.740 68.868 0.136 0.000 0.985 86 T HN 0.784 nan 8.240 nan 0.000 0.537 87 V N 2.124 122.066 119.914 0.046 0.000 2.881 87 V HA 0.348 4.488 4.120 0.033 0.000 0.303 87 V C 0.757 176.868 176.094 0.027 0.000 1.070 87 V CA -0.649 61.670 62.300 0.032 0.000 1.074 87 V CB 1.408 33.245 31.823 0.023 0.000 1.012 87 V HN 0.936 nan 8.190 nan 0.000 0.482 88 V N 6.192 126.115 119.914 0.015 0.000 3.032 88 V HA 0.385 4.525 4.120 0.033 0.000 0.307 88 V C 0.998 177.099 176.094 0.012 0.000 1.097 88 V CA 0.578 62.881 62.300 0.005 0.000 1.191 88 V CB 0.833 32.644 31.823 -0.019 0.000 0.964 88 V HN 1.220 nan 8.190 nan 0.000 0.494 89 G N 4.596 113.408 108.800 0.019 0.000 2.483 89 G HA2 0.385 4.365 3.960 0.033 0.000 0.248 89 G HA3 0.385 4.365 3.960 0.033 0.000 0.248 89 G C -0.038 174.886 174.900 0.040 0.000 1.248 89 G CA -0.187 44.933 45.100 0.033 0.000 0.838 89 G HN 0.951 nan 8.290 nan 0.000 0.566 90 S N 2.381 118.105 115.700 0.041 0.000 2.601 90 S HA 0.377 4.867 4.470 0.033 0.000 0.271 90 S C -2.053 172.589 174.600 0.070 0.000 1.305 90 S CA -0.655 57.571 58.200 0.042 0.000 1.022 90 S CB 1.420 64.636 63.200 0.027 0.000 0.940 90 S HN 0.415 nan 8.310 nan 0.000 0.525 91 P HA 0.210 nan 4.420 nan 0.000 0.272 91 P C 0.440 177.786 177.300 0.076 0.000 1.223 91 P CA -0.384 62.780 63.100 0.106 0.000 0.784 91 P CB 0.537 32.242 31.700 0.009 0.000 0.923 92 K N 0.685 121.138 120.400 0.088 0.000 2.186 92 K HA 0.191 4.531 4.320 0.033 0.000 0.202 92 K C 1.036 177.658 176.600 0.037 0.000 1.052 92 K CA 0.741 57.061 56.287 0.055 0.000 0.965 92 K CB -0.200 32.330 32.500 0.049 0.000 0.746 92 K HN 0.661 nan 8.250 nan 0.000 0.457 93 G N 1.013 109.838 108.800 0.042 0.000 2.711 93 G HA2 0.402 4.383 3.960 0.033 0.000 0.288 93 G HA3 0.402 4.383 3.960 0.033 0.000 0.288 93 G C -1.413 173.479 174.900 -0.012 0.000 1.451 93 G CA -0.575 44.529 45.100 0.006 0.000 1.186 93 G HN 0.081 nan 8.290 nan 0.000 0.560 94 I N 2.735 123.268 120.570 -0.062 0.000 2.395 94 I HA 0.634 4.824 4.170 0.033 0.000 0.289 94 I C 0.262 176.161 176.117 -0.363 0.000 1.023 94 I CA -0.326 60.870 61.300 -0.172 0.000 1.350 94 I CB 1.277 39.175 38.000 -0.170 0.000 1.409 94 I HN 0.531 nan 8.210 nan 0.000 0.507 95 S N 6.118 121.528 115.700 -0.484 0.000 2.569 95 S HA 0.684 5.174 4.470 0.033 0.000 0.280 95 S C -1.051 173.149 174.600 -0.668 0.000 1.111 95 S CA -0.715 57.190 58.200 -0.492 0.000 0.887 95 S CB 1.665 64.737 63.200 -0.214 0.000 1.095 95 S HN 0.417 nan 8.310 nan 0.000 0.476 96 F N 1.292 121.250 119.950 0.013 0.000 2.546 96 F HA 0.851 5.398 4.527 0.033 0.000 0.320 96 F C 0.700 176.494 175.800 -0.009 0.000 1.076 96 F CA -0.238 57.764 58.000 0.004 0.000 0.928 96 F CB 2.391 41.398 39.000 0.012 0.000 1.189 96 F HN 1.016 nan 8.300 nan 0.000 0.465 97 S N -0.664 115.143 115.700 0.177 0.000 2.643 97 S HA 0.491 4.981 4.470 0.033 0.000 0.270 97 S C -1.436 173.198 174.600 0.057 0.000 1.166 97 S CA -1.080 57.169 58.200 0.081 0.000 0.815 97 S CB 1.575 64.790 63.200 0.026 0.000 1.139 97 S HN 0.607 nan 8.310 nan 0.000 0.472 98 D N 0.494 120.910 120.400 0.028 0.000 2.701 98 D HA -0.109 4.551 4.640 0.033 0.000 0.235 98 D C 0.137 176.443 176.300 0.010 0.000 1.155 98 D CA 0.931 54.938 54.000 0.012 0.000 0.649 98 D CB -1.521 39.280 40.800 0.002 0.000 1.050 98 D HN 0.579 nan 8.370 nan 0.000 0.425 99 I N -0.214 120.365 120.570 0.016 0.000 2.938 99 I HA 0.239 4.429 4.170 0.033 0.000 0.285 99 I C 1.471 177.583 176.117 -0.007 0.000 1.182 99 I CA 0.692 61.992 61.300 -0.001 0.000 1.388 99 I CB 0.349 38.348 38.000 -0.001 0.000 1.390 99 I HN 0.003 nan 8.210 nan 0.000 0.600 100 T N 2.325 116.870 114.554 -0.016 0.000 2.665 100 T HA 0.189 4.559 4.350 0.033 0.000 0.303 100 T C 0.757 175.451 174.700 -0.010 0.000 1.334 100 T CA -0.659 61.434 62.100 -0.012 0.000 1.011 100 T CB 1.459 70.318 68.868 -0.014 0.000 1.573 100 T HN 0.518 nan 8.240 nan 0.000 0.492 101 E N 0.402 120.599 120.200 -0.005 0.000 2.274 101 E HA -0.020 4.350 4.350 0.033 0.000 0.194 101 E C 0.530 177.134 176.600 0.005 0.000 0.996 101 E CA 1.076 57.477 56.400 0.002 0.000 0.840 101 E CB -0.004 29.698 29.700 0.002 0.000 0.772 101 E HN 0.368 nan 8.360 nan 0.000 0.491 102 N N -0.600 118.095 118.700 -0.007 0.000 2.118 102 N HA 0.004 4.764 4.740 0.033 0.000 0.226 102 N C -1.000 174.480 175.510 -0.050 0.000 1.305 102 N CA 0.047 53.087 53.050 -0.016 0.000 0.890 102 N CB 1.364 39.847 38.487 -0.008 0.000 1.118 102 N HN -0.011 nan 8.380 nan 0.000 0.511 103 S N -0.622 115.045 115.700 -0.055 0.000 2.550 103 S HA 0.882 5.372 4.470 0.033 0.000 0.270 103 S C -1.429 173.128 174.600 -0.071 0.000 1.145 103 S CA -0.849 57.303 58.200 -0.079 0.000 0.852 103 S CB 2.329 65.498 63.200 -0.052 0.000 1.119 103 S HN 0.065 nan 8.310 nan 0.000 0.465 104 A N 1.057 123.825 122.820 -0.087 0.000 2.520 104 A HA 0.786 5.126 4.320 0.033 0.000 0.298 104 A C -0.537 177.049 177.584 0.004 0.000 1.051 104 A CA -0.768 51.246 52.037 -0.039 0.000 0.690 104 A CB 1.637 20.599 19.000 -0.065 0.000 1.281 104 A HN 0.799 nan 8.150 nan 0.000 0.402 105 T N 1.899 116.480 114.554 0.045 0.000 2.811 105 T HA 0.399 4.769 4.350 0.033 0.000 0.309 105 T C -0.175 174.586 174.700 0.102 0.000 1.005 105 T CA 0.007 62.133 62.100 0.044 0.000 0.955 105 T CB 0.458 69.327 68.868 0.002 0.000 0.970 105 T HN 0.959 nan 8.240 nan 0.000 0.496 106 V N 4.075 124.077 119.914 0.147 0.000 2.465 106 V HA 0.747 4.887 4.120 0.033 0.000 0.279 106 V C -0.036 176.087 176.094 0.048 0.000 1.045 106 V CA -0.001 62.407 62.300 0.180 0.000 0.938 106 V CB 1.579 33.601 31.823 0.331 0.000 0.986 106 V HN 0.806 nan 8.190 nan 0.000 0.467 107 S N 5.988 121.637 115.700 -0.085 0.000 2.599 107 S HA 0.911 5.402 4.470 0.033 0.000 0.287 107 S C -1.420 173.094 174.600 -0.144 0.000 1.105 107 S CA -0.521 57.488 58.200 -0.318 0.000 0.899 107 S CB 1.643 64.650 63.200 -0.321 0.000 1.100 107 S HN 1.149 nan 8.310 nan 0.000 0.482 108 W N 0.679 121.856 121.300 -0.206 0.000 3.167 108 W HA 0.618 5.299 4.660 0.035 0.000 0.324 108 W C -0.877 175.540 176.519 -0.171 0.000 1.230 108 W CA -0.783 56.438 57.345 -0.207 0.000 1.184 108 W CB 0.357 29.664 29.460 -0.256 0.000 1.414 108 W HN 0.688 nan 8.180 nan 0.000 0.551 109 T N 0.619 115.223 114.554 0.083 0.000 2.744 109 T HA 0.555 4.925 4.350 0.033 0.000 0.291 109 T C -2.376 172.420 174.700 0.160 0.000 0.957 109 T CA -2.162 59.962 62.100 0.039 0.000 1.002 109 T CB 1.085 69.960 68.868 0.011 0.000 0.919 109 T HN 0.216 nan 8.240 nan 0.000 0.468 110 P HA 0.199 nan 4.420 nan 0.000 0.266 110 P C -2.036 175.369 177.300 0.176 0.000 1.195 110 P CA -0.877 62.378 63.100 0.257 0.000 0.768 110 P CB -0.060 31.771 31.700 0.219 0.000 0.838 111 P HA 0.240 nan 4.420 nan 0.000 0.278 111 P C -0.410 176.945 177.300 0.092 0.000 1.266 111 P CA -0.417 62.754 63.100 0.119 0.000 0.807 111 P CB 0.898 32.666 31.700 0.115 0.000 1.094 112 R N 0.615 121.155 120.500 0.066 0.000 4.071 112 R HA 0.399 4.759 4.340 0.033 0.000 0.220 112 R C 0.134 176.460 176.300 0.044 0.000 1.614 112 R CA 0.068 56.199 56.100 0.052 0.000 1.505 112 R CB -0.982 29.345 30.300 0.045 0.000 1.384 112 R HN 0.491 nan 8.270 nan 0.000 0.758 113 S N 0.372 116.097 115.700 0.042 0.000 2.542 113 S HA 0.252 4.742 4.470 0.033 0.000 0.276 113 S C -0.774 173.833 174.600 0.011 0.000 1.148 113 S CA -0.909 57.306 58.200 0.024 0.000 0.886 113 S CB 1.520 64.735 63.200 0.024 0.000 1.109 113 S HN 0.591 nan 8.310 nan 0.000 0.458 114 R N 2.787 123.284 120.500 -0.006 0.000 2.484 114 R HA 0.470 4.831 4.340 0.033 0.000 0.293 114 R C -0.777 175.492 176.300 -0.051 0.000 1.023 114 R CA 0.124 56.211 56.100 -0.022 0.000 1.037 114 R CB 0.234 30.518 30.300 -0.026 0.000 0.951 114 R HN 0.497 nan 8.270 nan 0.000 0.418 115 V N 4.421 124.290 119.914 -0.074 0.000 2.686 115 V HA 0.236 4.376 4.120 0.033 0.000 0.306 115 V C -0.565 175.421 176.094 -0.180 0.000 1.065 115 V CA -0.667 61.537 62.300 -0.160 0.000 0.894 115 V CB 2.130 33.803 31.823 -0.249 0.000 1.004 115 V HN 0.937 nan 8.190 nan 0.000 0.424 116 D N 3.177 123.456 120.400 -0.202 0.000 2.149 116 D HA 0.150 4.810 4.640 0.033 0.000 0.206 116 D C 0.881 177.066 176.300 -0.191 0.000 0.967 116 D CA 1.694 55.594 54.000 -0.167 0.000 0.848 116 D CB 0.355 41.060 40.800 -0.158 0.000 0.998 116 D HN 0.850 nan 8.370 nan 0.000 0.474 117 S N -1.670 113.855 115.700 -0.291 0.000 2.752 117 S HA 0.629 5.119 4.470 0.033 0.000 0.284 117 S C -1.586 172.719 174.600 -0.492 0.000 1.189 117 S CA -0.956 57.082 58.200 -0.270 0.000 0.835 117 S CB 1.464 64.599 63.200 -0.109 0.000 1.192 117 S HN 0.017 nan 8.310 nan 0.000 0.506 118 Y N -0.437 119.817 120.300 -0.076 0.000 2.457 118 Y HA 0.604 5.174 4.550 0.034 0.000 0.343 118 Y C 0.141 175.931 175.900 -0.183 0.000 0.994 118 Y CA -0.751 57.230 58.100 -0.198 0.000 1.031 118 Y CB 2.015 40.232 38.460 -0.405 0.000 1.246 118 Y HN 0.565 nan 8.280 nan 0.000 0.449 119 R N 2.407 122.888 120.500 -0.031 0.000 2.247 119 R HA 0.528 4.888 4.340 0.033 0.000 0.329 119 R C -1.451 174.803 176.300 -0.077 0.000 1.014 119 R CA -0.596 55.478 56.100 -0.044 0.000 0.907 119 R CB 0.949 31.226 30.300 -0.038 0.000 1.146 119 R HN 0.452 nan 8.270 nan 0.000 0.499 120 V N 3.813 123.686 119.914 -0.069 0.000 2.334 120 V HA 0.124 4.265 4.120 0.033 0.000 0.267 120 V C 0.392 176.502 176.094 0.027 0.000 1.040 120 V CA -0.385 61.889 62.300 -0.043 0.000 0.866 120 V CB 0.873 32.692 31.823 -0.007 0.000 1.019 120 V HN 0.770 nan 8.190 nan 0.000 0.468 121 S N 5.369 121.079 115.700 0.016 0.000 2.608 121 S HA 0.883 5.373 4.470 0.033 0.000 0.291 121 S C -0.893 173.751 174.600 0.073 0.000 1.146 121 S CA -0.637 57.545 58.200 -0.029 0.000 1.043 121 S CB 1.751 64.922 63.200 -0.048 0.000 1.037 121 S HN 0.856 nan 8.310 nan 0.000 0.520 122 Y N -1.132 119.179 120.300 0.019 0.000 2.482 122 Y HA 0.821 5.391 4.550 0.034 0.000 0.334 122 Y C -1.404 174.547 175.900 0.084 0.000 1.091 122 Y CA -1.350 56.771 58.100 0.034 0.000 1.027 122 Y CB 0.770 39.196 38.460 -0.057 0.000 1.306 122 Y HN 0.724 nan 8.280 nan 0.000 0.446 123 V N 4.560 124.676 119.914 0.338 0.000 3.048 123 V HA 0.668 4.808 4.120 0.033 0.000 0.303 123 V C -2.683 173.623 176.094 0.353 0.000 1.214 123 V CA -2.430 60.058 62.300 0.313 0.000 0.984 123 V CB 3.277 35.166 31.823 0.111 0.000 1.054 123 V HN 0.768 nan 8.190 nan 0.000 0.430 124 P HA 0.190 nan 4.420 nan 0.000 0.271 124 P C 1.156 178.426 177.300 -0.049 0.000 1.216 124 P CA -0.029 62.997 63.100 -0.124 0.000 0.771 124 P CB 0.827 32.381 31.700 -0.242 0.000 0.864 125 I N 2.987 123.512 120.570 -0.074 0.000 2.290 125 I HA -0.253 3.937 4.170 0.033 0.000 0.253 125 I C 2.276 178.375 176.117 -0.030 0.000 1.112 125 I CA 2.580 63.859 61.300 -0.035 0.000 1.377 125 I CB -2.076 35.896 38.000 -0.047 0.000 1.060 125 I HN 0.435 nan 8.210 nan 0.000 0.428 126 T N -1.317 113.208 114.554 -0.048 0.000 3.113 126 T HA 0.293 4.663 4.350 0.033 0.000 0.263 126 T C 1.000 175.690 174.700 -0.017 0.000 1.143 126 T CA 0.645 62.725 62.100 -0.034 0.000 1.090 126 T CB -0.446 68.396 68.868 -0.044 0.000 0.922 126 T HN 0.699 nan 8.240 nan 0.000 0.521 127 G N -1.120 107.675 108.800 -0.008 0.000 2.661 127 G HA2 0.451 4.431 3.960 0.033 0.000 0.685 127 G HA3 0.451 4.431 3.960 0.033 0.000 0.685 127 G C -0.065 174.842 174.900 0.012 0.000 1.298 127 G CA -0.570 44.533 45.100 0.005 0.000 0.855 127 G HN 1.879 nan 8.290 nan 0.000 0.560 128 G N -2.174 106.634 108.800 0.013 0.000 2.340 128 G HA2 0.645 4.625 3.960 0.033 0.000 0.282 128 G HA3 0.645 4.625 3.960 0.033 0.000 0.282 128 G C -0.091 174.813 174.900 0.007 0.000 1.312 128 G CA 0.626 45.734 45.100 0.014 0.000 0.942 128 G HN 2.718 nan 8.290 nan 0.000 0.495 129 T N 0.440 114.994 114.554 -0.000 0.000 2.767 129 T HA 0.689 5.059 4.350 0.033 0.000 0.288 129 T C -2.032 172.645 174.700 -0.039 0.000 0.963 129 T CA -1.053 61.037 62.100 -0.017 0.000 1.019 129 T CB 1.298 70.156 68.868 -0.018 0.000 0.923 129 T HN 0.444 nan 8.240 nan 0.000 0.468 130 P HA 0.208 nan 4.420 nan 0.000 0.270 130 P C -0.590 176.583 177.300 -0.212 0.000 1.221 130 P CA -0.299 62.727 63.100 -0.122 0.000 0.788 130 P CB 0.279 31.922 31.700 -0.095 0.000 0.904 131 N N 0.094 118.530 118.700 -0.439 0.000 2.569 131 N HA 0.347 5.107 4.740 0.033 0.000 0.254 131 N C -1.451 173.726 175.510 -0.556 0.000 1.004 131 N CA -0.443 52.262 53.050 -0.576 0.000 0.904 131 N CB 0.803 38.668 38.487 -1.036 0.000 1.165 131 N HN 0.102 nan 8.380 nan 0.000 0.513 132 V N 3.645 123.410 119.914 -0.249 0.000 2.465 132 V HA 0.616 4.756 4.120 0.033 0.000 0.279 132 V C -0.729 175.333 176.094 -0.053 0.000 1.045 132 V CA -0.197 62.024 62.300 -0.131 0.000 0.938 132 V CB 1.172 32.947 31.823 -0.080 0.000 0.986 132 V HN 0.241 nan 8.190 nan 0.000 0.467 133 V N 5.824 125.744 119.914 0.009 0.000 2.531 133 V HA 0.510 4.650 4.120 0.033 0.000 0.301 133 V C 0.108 176.233 176.094 0.052 0.000 1.034 133 V CA -0.372 61.962 62.300 0.057 0.000 0.865 133 V CB 2.520 34.419 31.823 0.127 0.000 0.995 133 V HN 1.038 nan 8.190 nan 0.000 0.424 134 T N 4.218 118.802 114.554 0.050 0.000 2.867 134 T HA 0.690 5.060 4.350 0.033 0.000 0.282 134 T C -0.623 174.133 174.700 0.093 0.000 1.000 134 T CA -0.450 61.682 62.100 0.053 0.000 1.042 134 T CB 1.872 70.756 68.868 0.026 0.000 0.973 134 T HN 0.379 nan 8.240 nan 0.000 0.465 135 V N 2.016 122.013 119.914 0.139 0.000 2.841 135 V HA 0.306 4.446 4.120 0.033 0.000 0.310 135 V C -0.595 175.637 176.094 0.229 0.000 1.090 135 V CA -1.001 61.420 62.300 0.201 0.000 0.930 135 V CB 2.407 34.412 31.823 0.304 0.000 1.014 135 V HN 1.004 nan 8.190 nan 0.000 0.425 136 D N 3.196 123.702 120.400 0.177 0.000 2.449 136 D HA 0.217 4.877 4.640 0.033 0.000 0.236 136 D C 1.404 177.839 176.300 0.224 0.000 1.149 136 D CA 1.312 55.396 54.000 0.140 0.000 0.878 136 D CB 1.602 42.457 40.800 0.092 0.000 1.198 136 D HN 0.681 nan 8.370 nan 0.000 0.446 137 G N 1.078 109.941 108.800 0.106 0.000 2.485 137 G HA2 -0.286 3.694 3.960 0.033 0.000 0.221 137 G HA3 -0.286 3.694 3.960 0.033 0.000 0.221 137 G C 1.443 176.491 174.900 0.246 0.000 1.115 137 G CA 1.152 46.315 45.100 0.104 0.000 0.751 137 G HN 0.534 nan 8.290 nan 0.000 0.567 138 S N -0.149 115.650 115.700 0.165 0.000 2.461 138 S HA 0.134 4.624 4.470 0.033 0.000 0.228 138 S C 1.041 175.723 174.600 0.136 0.000 1.005 138 S CA 0.190 58.467 58.200 0.129 0.000 0.942 138 S CB 0.099 63.341 63.200 0.070 0.000 0.776 138 S HN 0.366 nan 8.310 nan 0.000 0.514 139 K N 1.181 121.691 120.400 0.183 0.000 2.326 139 K HA 0.217 4.557 4.320 0.033 0.000 0.275 139 K C 0.388 177.020 176.600 0.053 0.000 1.018 139 K CA 0.286 56.639 56.287 0.110 0.000 0.962 139 K CB 0.824 33.418 32.500 0.157 0.000 0.953 139 K HN 0.144 nan 8.250 nan 0.000 0.475 140 T N 2.724 117.092 114.554 -0.310 0.000 3.132 140 T HA 0.093 4.463 4.350 0.033 0.000 0.274 140 T C -0.477 173.251 174.700 -1.620 0.000 1.011 140 T CA -0.407 61.170 62.100 -0.872 0.000 0.899 140 T CB 0.011 68.562 68.868 -0.528 0.000 1.089 140 T HN 0.772 nan 8.240 nan 0.000 0.543 141 R N -1.302 118.503 120.500 -1.159 0.000 2.712 141 R HA 0.681 5.041 4.340 0.033 0.000 0.272 141 R C -1.690 174.443 176.300 -0.278 0.000 1.032 141 R CA -0.844 54.705 56.100 -0.918 0.000 0.874 141 R CB 1.157 31.155 30.300 -0.504 0.000 1.256 141 R HN -0.020 nan 8.270 nan 0.000 0.468 142 T N -0.086 114.445 114.554 -0.038 0.000 2.821 142 T HA 0.425 4.795 4.350 0.033 0.000 0.306 142 T C -1.876 172.864 174.700 0.067 0.000 1.313 142 T CA -0.993 61.163 62.100 0.095 0.000 1.012 142 T CB 1.525 70.536 68.868 0.238 0.000 1.298 142 T HN 0.679 nan 8.240 nan 0.000 0.502 143 K N 2.833 123.262 120.400 0.048 0.000 2.206 143 K HA 0.721 5.061 4.320 0.033 0.000 0.264 143 K C -0.854 175.745 176.600 -0.002 0.000 0.967 143 K CA -0.910 55.385 56.287 0.015 0.000 0.844 143 K CB 1.345 33.846 32.500 0.003 0.000 1.099 143 K HN 0.370 nan 8.250 nan 0.000 0.441 144 L N 3.452 124.636 121.223 -0.065 0.000 2.317 144 L HA 0.528 4.888 4.340 0.033 0.000 0.281 144 L C 0.044 176.814 176.870 -0.166 0.000 1.024 144 L CA -1.159 53.574 54.840 -0.177 0.000 0.810 144 L CB 1.656 43.474 42.059 -0.401 0.000 1.240 144 L HN 0.684 nan 8.230 nan 0.000 0.427 145 V N -0.527 119.304 119.914 -0.139 0.000 3.158 145 V HA 0.549 4.689 4.120 0.033 0.000 0.311 145 V C 0.148 176.195 176.094 -0.079 0.000 1.181 145 V CA -0.991 61.257 62.300 -0.087 0.000 1.054 145 V CB 1.771 33.577 31.823 -0.028 0.000 1.085 145 V HN 0.793 nan 8.190 nan 0.000 0.446 146 K N -0.471 119.908 120.400 -0.035 0.000 3.160 146 K HA -0.158 4.182 4.320 0.033 0.000 0.280 146 K C -0.574 176.023 176.600 -0.004 0.000 1.154 146 K CA 0.501 56.788 56.287 0.000 0.000 0.822 146 K CB -1.173 31.349 32.500 0.036 0.000 1.239 146 K HN 0.532 nan 8.250 nan 0.000 0.489 147 L N 1.127 122.314 121.223 -0.061 0.000 2.319 147 L HA 0.132 4.492 4.340 0.033 0.000 0.280 147 L C 0.652 177.579 176.870 0.095 0.000 1.099 147 L CA 0.144 54.960 54.840 -0.040 0.000 0.828 147 L CB 1.290 43.245 42.059 -0.174 0.000 1.150 147 L HN -0.105 nan 8.230 nan 0.000 0.442 148 V N 7.198 127.240 119.914 0.213 0.000 2.585 148 V HA 0.106 4.246 4.120 0.033 0.000 0.296 148 V C -1.844 174.313 176.094 0.103 0.000 1.035 148 V CA -1.092 61.289 62.300 0.136 0.000 1.084 148 V CB 0.695 32.588 31.823 0.117 0.000 0.953 148 V HN 0.693 nan 8.190 nan 0.000 0.483 149 P HA 0.205 nan 4.420 nan 0.000 0.269 149 P C 0.372 177.674 177.300 0.003 0.000 1.209 149 P CA 0.776 63.892 63.100 0.026 0.000 0.776 149 P CB 0.494 32.202 31.700 0.013 0.000 0.876 150 G N 0.993 109.789 108.800 -0.007 0.000 2.274 150 G HA2 0.044 4.024 3.960 0.033 0.000 0.251 150 G HA3 0.044 4.024 3.960 0.033 0.000 0.251 150 G C -0.416 174.442 174.900 -0.071 0.000 0.836 150 G CA 0.347 45.428 45.100 -0.032 0.000 1.246 150 G HN 0.736 nan 8.290 nan 0.000 0.355 151 V N 1.764 121.611 119.914 -0.113 0.000 2.971 151 V HA 0.486 4.626 4.120 0.033 0.000 0.281 151 V C -1.307 174.611 176.094 -0.294 0.000 1.470 151 V CA -1.053 61.108 62.300 -0.233 0.000 0.966 151 V CB 1.976 33.590 31.823 -0.348 0.000 1.156 151 V HN 0.470 nan 8.190 nan 0.000 0.441 152 D N 4.758 125.005 120.400 -0.255 0.000 2.312 152 D HA 0.393 5.053 4.640 0.033 0.000 0.252 152 D C -1.159 174.991 176.300 -0.250 0.000 1.150 152 D CA 0.616 54.507 54.000 -0.182 0.000 0.870 152 D CB 1.069 41.809 40.800 -0.100 0.000 1.153 152 D HN 0.534 nan 8.370 nan 0.000 0.457 153 Y N 1.625 121.881 120.300 -0.074 0.000 2.335 153 Y HA 0.185 4.755 4.550 0.033 0.000 0.338 153 Y C 0.748 176.644 175.900 -0.007 0.000 0.977 153 Y CA -0.852 57.229 58.100 -0.033 0.000 1.114 153 Y CB 1.070 39.491 38.460 -0.065 0.000 1.182 153 Y HN 0.141 nan 8.280 nan 0.000 0.463 154 N N 2.695 121.526 118.700 0.218 0.000 2.411 154 N HA 0.262 5.022 4.740 0.033 0.000 0.259 154 N C -1.323 174.316 175.510 0.214 0.000 1.103 154 N CA 0.078 53.229 53.050 0.168 0.000 0.954 154 N CB 1.120 39.679 38.487 0.119 0.000 1.085 154 N HN 0.314 nan 8.380 nan 0.000 0.485 155 V N 3.823 123.873 119.914 0.227 0.000 2.407 155 V HA 0.352 4.492 4.120 0.033 0.000 0.291 155 V C -0.355 175.854 176.094 0.192 0.000 1.018 155 V CA -0.916 61.538 62.300 0.256 0.000 0.842 155 V CB 1.261 33.309 31.823 0.374 0.000 0.996 155 V HN 0.568 nan 8.190 nan 0.000 0.426 156 N N 4.848 123.621 118.700 0.123 0.000 2.405 156 N HA 0.779 5.539 4.740 0.033 0.000 0.299 156 N C -1.098 174.412 175.510 -0.000 0.000 1.075 156 N CA -0.614 52.469 53.050 0.055 0.000 0.884 156 N CB 2.301 40.809 38.487 0.035 0.000 1.194 156 N HN 0.532 nan 8.380 nan 0.000 0.491 157 I N 1.965 122.500 120.570 -0.057 0.000 2.533 157 I HA 0.465 4.655 4.170 0.033 0.000 0.290 157 I C -0.906 175.135 176.117 -0.127 0.000 1.056 157 I CA -0.572 60.624 61.300 -0.174 0.000 1.057 157 I CB 1.665 39.458 38.000 -0.346 0.000 1.240 157 I HN 0.324 nan 8.210 nan 0.000 0.423 158 I N 3.775 124.281 120.570 -0.106 0.000 2.608 158 I HA 0.332 4.522 4.170 0.033 0.000 0.295 158 I C -0.218 175.888 176.117 -0.018 0.000 1.049 158 I CA -0.419 60.853 61.300 -0.047 0.000 1.063 158 I CB 2.472 40.448 38.000 -0.039 0.000 1.248 158 I HN 0.481 nan 8.210 nan 0.000 0.424 159 S N 3.946 119.638 115.700 -0.014 0.000 2.586 159 S HA 0.621 5.111 4.470 0.033 0.000 0.274 159 S C -0.444 174.071 174.600 -0.141 0.000 1.281 159 S CA -0.594 57.541 58.200 -0.109 0.000 1.035 159 S CB 1.675 64.832 63.200 -0.070 0.000 0.962 159 S HN 0.308 nan 8.310 nan 0.000 0.512 160 V N 3.103 122.882 119.914 -0.226 0.000 2.638 160 V HA 0.575 4.715 4.120 0.033 0.000 0.306 160 V C -0.349 175.634 176.094 -0.186 0.000 1.052 160 V CA -0.729 61.472 62.300 -0.164 0.000 0.885 160 V CB 1.931 33.670 31.823 -0.140 0.000 0.999 160 V HN 0.737 nan 8.190 nan 0.000 0.424 161 K N 2.775 123.088 120.400 -0.145 0.000 2.637 161 K HA 0.580 4.920 4.320 0.033 0.000 0.248 161 K C 0.586 177.082 176.600 -0.173 0.000 0.971 161 K CA 0.565 56.763 56.287 -0.149 0.000 0.858 161 K CB 1.591 34.026 32.500 -0.108 0.000 1.170 161 K HN 1.069 nan 8.250 nan 0.000 0.443 162 G N 4.092 112.725 108.800 -0.278 0.000 2.687 162 G HA2 -0.371 3.609 3.960 0.033 0.000 0.303 162 G HA3 -0.371 3.609 3.960 0.033 0.000 0.303 162 G C 0.286 174.752 174.900 -0.723 0.000 1.209 162 G CA 0.753 45.538 45.100 -0.525 0.000 0.968 162 G HN 0.537 nan 8.290 nan 0.000 0.549 163 F N 2.074 122.008 119.950 -0.027 0.000 2.728 163 F HA 0.430 4.977 4.527 0.034 0.000 0.314 163 F C 0.949 176.734 175.800 -0.026 0.000 1.094 163 F CA -0.005 57.980 58.000 -0.024 0.000 1.217 163 F CB 0.517 39.507 39.000 -0.018 0.000 1.056 163 F HN 0.058 nan 8.300 nan 0.000 0.577 164 E N 2.685 122.941 120.200 0.094 0.000 2.316 164 E HA 0.147 4.517 4.350 0.033 0.000 0.275 164 E C -0.020 176.581 176.600 0.003 0.000 1.029 164 E CA 0.050 56.481 56.400 0.052 0.000 0.871 164 E CB 0.676 30.397 29.700 0.034 0.000 1.022 164 E HN 0.511 nan 8.360 nan 0.000 0.418 165 E N 0.389 120.593 120.200 0.008 0.000 2.241 165 E HA 0.385 4.756 4.350 0.033 0.000 0.263 165 E C -0.405 176.191 176.600 -0.007 0.000 0.882 165 E CA -0.765 55.627 56.400 -0.013 0.000 0.769 165 E CB 1.119 30.813 29.700 -0.010 0.000 1.185 165 E HN 0.330 nan 8.360 nan 0.000 0.415 166 S N 3.082 118.773 115.700 -0.014 0.000 2.634 166 S HA 0.094 4.584 4.470 0.033 0.000 0.254 166 S C 0.439 175.038 174.600 -0.002 0.000 1.299 166 S CA -0.656 57.541 58.200 -0.003 0.000 0.974 166 S CB 0.364 63.564 63.200 -0.000 0.000 1.001 166 S HN 0.605 nan 8.310 nan 0.000 0.584 167 E N 2.549 122.751 120.200 0.003 0.000 2.354 167 E HA 0.371 4.741 4.350 0.033 0.000 0.269 167 E C -2.047 174.553 176.600 0.001 0.000 1.036 167 E CA -1.982 54.420 56.400 0.003 0.000 0.876 167 E CB 0.621 30.325 29.700 0.006 0.000 1.009 167 E HN 0.493 nan 8.360 nan 0.000 0.416 168 P HA 0.325 nan 4.420 nan 0.000 0.278 168 P C -0.240 177.061 177.300 0.001 0.000 1.258 168 P CA -0.404 62.693 63.100 -0.006 0.000 0.811 168 P CB 0.904 32.602 31.700 -0.004 0.000 1.063 169 I N -1.668 118.900 120.570 -0.003 0.000 2.740 169 I HA 0.767 4.957 4.170 0.033 0.000 0.303 169 I C -0.315 175.816 176.117 0.023 0.000 1.044 169 I CA -0.938 60.367 61.300 0.009 0.000 1.064 169 I CB 2.324 40.326 38.000 0.003 0.000 1.249 169 I HN 0.391 nan 8.210 nan 0.000 0.433 170 S N 2.450 118.177 115.700 0.045 0.000 2.651 170 S HA 0.995 5.485 4.470 0.033 0.000 0.279 170 S C -0.563 174.110 174.600 0.122 0.000 1.148 170 S CA -0.392 57.860 58.200 0.086 0.000 0.837 170 S CB 1.720 64.972 63.200 0.088 0.000 1.138 170 S HN 1.336 nan 8.310 nan 0.000 0.478 171 G N -0.027 108.906 108.800 0.222 0.000 2.677 171 G HA2 0.586 4.566 3.960 0.033 0.000 0.291 171 G HA3 0.586 4.566 3.960 0.033 0.000 0.291 171 G C -1.535 173.582 174.900 0.362 0.000 1.435 171 G CA -0.838 44.455 45.100 0.321 0.000 0.826 171 G HN 0.695 nan 8.290 nan 0.000 0.491 172 I N 0.824 121.561 120.570 0.280 0.000 2.353 172 I HA 0.365 4.555 4.170 0.033 0.000 0.293 172 I C -0.683 175.325 176.117 -0.181 0.000 0.992 172 I CA -0.530 60.820 61.300 0.084 0.000 1.268 172 I CB 1.427 39.459 38.000 0.054 0.000 1.387 172 I HN 0.288 nan 8.210 nan 0.000 0.478 173 L N 8.033 129.046 121.223 -0.350 0.000 2.298 173 L HA 0.399 4.759 4.340 0.033 0.000 0.284 173 L C -0.654 176.086 176.870 -0.216 0.000 1.013 173 L CA -0.560 53.881 54.840 -0.665 0.000 0.824 173 L CB 0.893 42.488 42.059 -0.774 0.000 1.221 173 L HN 0.419 nan 8.230 nan 0.000 0.418 174 K N 2.848 123.134 120.400 -0.190 0.000 2.281 174 K HA 0.536 4.876 4.320 0.033 0.000 0.272 174 K C 0.257 176.826 176.600 -0.051 0.000 1.048 174 K CA -0.538 55.700 56.287 -0.081 0.000 0.898 174 K CB 0.280 32.745 32.500 -0.059 0.000 1.128 174 K HN 0.629 nan 8.250 nan 0.000 0.460 175 T N 0.000 114.554 114.554 0.001 0.000 3.816 175 T HA 0.000 4.370 4.350 0.033 0.000 0.228 175 T CA 0.000 62.111 62.100 0.019 0.000 1.349 175 T CB 0.000 68.918 68.868 0.084 0.000 0.612 175 T HN 0.000 nan 8.240 nan 0.000 0.658