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_B 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 0.000 176.327 176.300 0.046 0.000 2.045 1 D CA 0.000 54.029 54.000 0.047 0.000 0.868 1 D CB 0.000 40.810 40.800 0.017 0.000 0.688 2 N N 1.406 120.141 118.700 0.058 0.000 2.443 2 N HA 0.442 5.181 4.740 -0.003 0.000 0.293 2 N C -3.027 172.565 175.510 0.136 0.000 1.159 2 N CA -1.114 51.975 53.050 0.066 0.000 0.904 2 N CB 1.184 39.686 38.487 0.025 0.000 1.214 2 N HN -0.181 nan 8.380 nan 0.000 0.513 3 P HA 0.107 nan 4.420 nan 0.000 0.267 3 P C -0.559 176.838 177.300 0.161 0.000 1.200 3 P CA 0.344 63.576 63.100 0.220 0.000 0.772 3 P CB 0.504 32.288 31.700 0.139 0.000 0.855 4 K N 1.599 122.112 120.400 0.188 0.000 2.267 4 K HA 0.264 4.582 4.320 -0.003 0.000 0.246 4 K C -0.592 176.098 176.600 0.150 0.000 0.954 4 K CA -0.742 55.628 56.287 0.138 0.000 0.824 4 K CB 0.991 33.558 32.500 0.111 0.000 1.167 4 K HN 0.401 nan 8.250 nan 0.000 0.431 5 D N 1.554 122.020 120.400 0.110 0.000 2.737 5 D HA -0.192 4.447 4.640 -0.003 0.000 0.238 5 D C -0.712 175.670 176.300 0.136 0.000 1.157 5 D CA 0.610 54.669 54.000 0.100 0.000 0.694 5 D CB -0.961 39.885 40.800 0.076 0.000 1.021 5 D HN 0.216 nan 8.370 nan 0.000 0.420 6 L N 1.131 122.440 121.223 0.144 0.000 2.319 6 L HA 0.340 4.678 4.340 -0.003 0.000 0.280 6 L C 0.478 177.424 176.870 0.125 0.000 1.099 6 L CA 0.197 55.144 54.840 0.179 0.000 0.828 6 L CB 0.665 42.800 42.059 0.127 0.000 1.150 6 L HN 0.245 nan 8.230 nan 0.000 0.442 7 E N 3.826 124.104 120.200 0.130 0.000 2.356 7 E HA 0.537 4.885 4.350 -0.003 0.000 0.275 7 E C -1.806 174.843 176.600 0.081 0.000 0.904 7 E CA -1.065 55.386 56.400 0.084 0.000 0.757 7 E CB 2.009 31.742 29.700 0.055 0.000 1.232 7 E HN 0.418 nan 8.360 nan 0.000 0.442 8 V N 2.191 122.142 119.914 0.061 0.000 2.472 8 V HA 0.796 4.914 4.120 -0.003 0.000 0.290 8 V C -0.830 175.280 176.094 0.027 0.000 1.037 8 V CA 0.509 62.838 62.300 0.048 0.000 0.908 8 V CB 1.280 33.131 31.823 0.047 0.000 0.985 8 V HN 0.945 nan 8.190 nan 0.000 0.454 9 S N 3.194 118.902 115.700 0.014 0.000 2.643 9 S HA 0.475 4.943 4.470 -0.003 0.000 0.270 9 S C -0.832 173.763 174.600 -0.009 0.000 1.166 9 S CA -0.228 57.974 58.200 0.002 0.000 0.815 9 S CB 1.716 64.914 63.200 -0.003 0.000 1.139 9 S HN 0.945 nan 8.310 nan 0.000 0.472 10 D N 1.353 121.746 120.400 -0.011 0.000 2.735 10 D HA -0.077 4.561 4.640 -0.003 0.000 0.235 10 D C -2.259 174.029 176.300 -0.019 0.000 1.175 10 D CA 0.916 54.906 54.000 -0.017 0.000 0.683 10 D CB -1.209 39.575 40.800 -0.027 0.000 1.008 10 D HN 0.588 nan 8.370 nan 0.000 0.416 11 P HA 0.148 nan 4.420 nan 0.000 0.278 11 P C 0.287 177.584 177.300 -0.005 0.000 1.238 11 P CA 0.022 63.119 63.100 -0.005 0.000 0.794 11 P CB 1.598 33.306 31.700 0.013 0.000 0.955 12 T N -1.862 112.688 114.554 -0.007 0.000 2.604 12 T HA 0.287 4.635 4.350 -0.003 0.000 0.267 12 T C 1.098 175.803 174.700 0.009 0.000 0.923 12 T CA -0.482 61.616 62.100 -0.003 0.000 1.077 12 T CB 0.717 69.577 68.868 -0.013 0.000 1.392 12 T HN 0.294 nan 8.240 nan 0.000 0.531 13 E N 0.677 120.884 120.200 0.011 0.000 2.106 13 E HA -0.023 4.325 4.350 -0.003 0.000 0.192 13 E C 1.151 177.768 176.600 0.028 0.000 0.984 13 E CA 1.677 58.091 56.400 0.024 0.000 0.806 13 E CB -0.052 29.662 29.700 0.024 0.000 0.750 13 E HN 0.816 nan 8.360 nan 0.000 0.458 14 T N -2.000 112.557 114.554 0.005 0.000 3.393 14 T HA 0.242 4.590 4.350 -0.003 0.000 0.298 14 T C -0.140 174.525 174.700 -0.057 0.000 1.004 14 T CA -0.496 61.598 62.100 -0.009 0.000 0.956 14 T CB 0.809 69.674 68.868 -0.005 0.000 1.182 14 T HN -0.205 nan 8.240 nan 0.000 0.497 15 T N 1.640 116.157 114.554 -0.061 0.000 2.923 15 T HA 0.689 5.037 4.350 -0.003 0.000 0.311 15 T C -1.732 172.913 174.700 -0.091 0.000 1.183 15 T CA -0.619 61.422 62.100 -0.098 0.000 1.020 15 T CB 1.680 70.498 68.868 -0.085 0.000 1.165 15 T HN 0.309 nan 8.240 nan 0.000 0.482 16 L N 1.783 122.932 121.223 -0.123 0.000 2.455 16 L HA 0.640 4.978 4.340 -0.003 0.000 0.264 16 L C -0.448 176.371 176.870 -0.086 0.000 0.968 16 L CA -0.912 53.876 54.840 -0.088 0.000 0.827 16 L CB 2.346 44.345 42.059 -0.100 0.000 1.317 16 L HN 0.575 nan 8.230 nan 0.000 0.407 17 S N 3.501 119.170 115.700 -0.051 0.000 2.437 17 S HA 0.737 5.205 4.470 -0.003 0.000 0.305 17 S C -0.727 173.882 174.600 0.015 0.000 1.109 17 S CA -0.480 57.693 58.200 -0.045 0.000 1.099 17 S CB 0.518 63.685 63.200 -0.054 0.000 1.004 17 S HN 0.436 nan 8.310 nan 0.000 0.475 18 L N 5.225 126.494 121.223 0.077 0.000 2.330 18 L HA 0.770 5.108 4.340 -0.003 0.000 0.271 18 L C -0.030 176.906 176.870 0.109 0.000 1.013 18 L CA -0.958 53.991 54.840 0.182 0.000 0.816 18 L CB 1.916 44.198 42.059 0.372 0.000 1.287 18 L HN 0.749 nan 8.230 nan 0.000 0.435 19 R N 1.365 121.933 120.500 0.113 0.000 2.604 19 R HA 0.687 5.025 4.340 -0.003 0.000 0.270 19 R C -2.131 174.206 176.300 0.061 0.000 1.052 19 R CA -0.888 55.118 56.100 -0.156 0.000 0.902 19 R CB 1.536 31.736 30.300 -0.168 0.000 1.233 19 R HN 0.650 nan 8.270 nan 0.000 0.455 20 W N 0.294 121.563 121.300 -0.052 0.000 2.988 20 W HA 0.602 5.262 4.660 -0.000 0.000 0.355 20 W C -1.314 175.187 176.519 -0.031 0.000 1.233 20 W CA -1.337 55.982 57.345 -0.043 0.000 1.176 20 W CB 0.997 30.413 29.460 -0.073 0.000 1.477 20 W HN 0.354 nan 8.180 nan 0.000 0.582 21 R N 2.044 122.694 120.500 0.250 0.000 2.368 21 R HA 0.410 4.748 4.340 -0.003 0.000 0.302 21 R C -0.012 176.473 176.300 0.307 0.000 1.002 21 R CA -1.182 55.014 56.100 0.160 0.000 0.929 21 R CB 1.842 32.213 30.300 0.117 0.000 1.073 21 R HN 0.586 nan 8.270 nan 0.000 0.464 22 R N 3.048 123.675 120.500 0.212 0.000 2.537 22 R HA 0.134 4.472 4.340 -0.003 0.000 0.280 22 R C -2.060 174.349 176.300 0.181 0.000 1.058 22 R CA -1.151 55.087 56.100 0.231 0.000 1.057 22 R CB 0.386 30.733 30.300 0.078 0.000 0.973 22 R HN 0.317 nan 8.270 nan 0.000 0.438 23 P HA -0.026 nan 4.420 nan 0.000 0.274 23 P C 0.482 177.886 177.300 0.172 0.000 1.237 23 P CA -0.437 62.809 63.100 0.243 0.000 0.793 23 P CB 0.877 32.835 31.700 0.430 0.000 0.977 24 V N -1.417 118.581 119.914 0.140 0.000 2.871 24 V HA 0.099 4.217 4.120 -0.003 0.000 0.256 24 V C 0.986 177.152 176.094 0.120 0.000 1.082 24 V CA 0.968 63.329 62.300 0.102 0.000 1.105 24 V CB -1.566 30.300 31.823 0.073 0.000 0.713 24 V HN 0.519 nan 8.190 nan 0.000 0.473 25 A N 0.839 123.755 122.820 0.160 0.000 2.307 25 A HA 0.305 4.623 4.320 -0.003 0.000 0.271 25 A C 0.639 178.350 177.584 0.212 0.000 1.188 25 A CA 0.003 52.123 52.037 0.138 0.000 0.810 25 A CB 0.019 19.063 19.000 0.074 0.000 1.123 25 A HN 0.571 nan 8.150 nan 0.000 0.509 26 K N -1.700 118.780 120.400 0.134 0.000 2.098 26 K HA 0.607 4.925 4.320 -0.003 0.000 0.244 26 K C -1.509 175.208 176.600 0.195 0.000 1.014 26 K CA 0.035 56.417 56.287 0.159 0.000 0.917 26 K CB 0.693 33.231 32.500 0.062 0.000 1.072 26 K HN 0.471 nan 8.250 nan 0.000 0.477 27 F N -0.613 119.291 119.950 -0.077 0.000 2.662 27 F HA 0.155 4.681 4.527 -0.001 0.000 0.312 27 F C 0.214 175.956 175.800 -0.096 0.000 1.113 27 F CA -0.499 57.426 58.000 -0.125 0.000 0.951 27 F CB 2.194 41.084 39.000 -0.184 0.000 1.344 27 F HN 0.535 nan 8.300 nan 0.000 0.462 28 D N -0.394 120.027 120.400 0.035 0.000 2.753 28 D HA 0.247 4.885 4.640 -0.003 0.000 0.291 28 D C -0.354 175.986 176.300 0.067 0.000 1.075 28 D CA 0.613 54.626 54.000 0.022 0.000 0.946 28 D CB 0.855 41.627 40.800 -0.047 0.000 1.376 28 D HN 0.506 nan 8.370 nan 0.000 0.482 29 R N -1.824 118.711 120.500 0.060 0.000 2.979 29 R HA 0.226 4.565 4.340 -0.003 0.000 0.286 29 R C -1.669 174.660 176.300 0.048 0.000 0.972 29 R CA -0.773 55.390 56.100 0.106 0.000 0.828 29 R CB 0.230 30.573 30.300 0.072 0.000 1.368 29 R HN -0.094 nan 8.270 nan 0.000 0.511 30 Y N 0.068 120.430 120.300 0.104 0.000 2.496 30 Y HA 0.583 5.131 4.550 -0.004 0.000 0.331 30 Y C 0.220 176.056 175.900 -0.107 0.000 1.140 30 Y CA -0.810 57.288 58.100 -0.003 0.000 1.166 30 Y CB 1.822 40.226 38.460 -0.094 0.000 1.249 30 Y HN 0.431 nan 8.280 nan 0.000 0.479 31 R N 2.691 123.206 120.500 0.026 0.000 2.451 31 R HA 0.517 4.855 4.340 -0.003 0.000 0.307 31 R C -2.190 174.047 176.300 -0.105 0.000 0.965 31 R CA -0.853 55.212 56.100 -0.058 0.000 0.865 31 R CB 0.884 31.144 30.300 -0.068 0.000 1.174 31 R HN 0.689 nan 8.270 nan 0.000 0.455 32 L N 3.515 124.656 121.223 -0.136 0.000 2.282 32 L HA 0.463 4.801 4.340 -0.003 0.000 0.288 32 L C -0.860 175.976 176.870 -0.057 0.000 1.033 32 L CA 0.260 55.028 54.840 -0.121 0.000 0.807 32 L CB 1.936 43.894 42.059 -0.168 0.000 1.209 32 L HN 0.653 nan 8.230 nan 0.000 0.423 33 T N 4.972 119.510 114.554 -0.026 0.000 2.841 33 T HA 0.615 4.963 4.350 -0.003 0.000 0.285 33 T C -1.397 173.334 174.700 0.053 0.000 0.991 33 T CA -0.292 61.770 62.100 -0.063 0.000 0.966 33 T CB 0.284 69.109 68.868 -0.071 0.000 0.962 33 T HN 0.443 nan 8.240 nan 0.000 0.438 34 Y N 2.663 122.969 120.300 0.009 0.000 2.391 34 Y HA 0.812 5.360 4.550 -0.003 0.000 0.341 34 Y C -0.932 175.033 175.900 0.108 0.000 0.965 34 Y CA -1.443 56.689 58.100 0.052 0.000 1.067 34 Y CB 0.974 39.444 38.460 0.017 0.000 1.199 34 Y HN 0.382 nan 8.280 nan 0.000 0.450 35 V N 4.132 124.217 119.914 0.285 0.000 2.555 35 V HA 0.746 4.864 4.120 -0.003 0.000 0.302 35 V C -0.252 175.996 176.094 0.257 0.000 1.038 35 V CA -0.214 62.215 62.300 0.214 0.000 0.887 35 V CB 1.791 33.673 31.823 0.098 0.000 0.991 35 V HN 1.141 nan 8.190 nan 0.000 0.434 36 S N 5.718 121.536 115.700 0.197 0.000 2.738 36 S HA 0.613 5.081 4.470 -0.003 0.000 0.284 36 S C -2.050 172.541 174.600 -0.016 0.000 1.146 36 S CA -1.147 57.058 58.200 0.009 0.000 0.997 36 S CB 1.270 64.449 63.200 -0.034 0.000 1.081 36 S HN 0.610 nan 8.310 nan 0.000 0.553 37 P HA -0.021 nan 4.420 nan 0.000 0.221 37 P C 1.665 178.960 177.300 -0.009 0.000 1.150 37 P CA 1.216 64.299 63.100 -0.027 0.000 0.800 37 P CB -0.144 31.538 31.700 -0.031 0.000 0.787 38 S N -1.438 114.255 115.700 -0.011 0.000 2.402 38 S HA 0.037 4.506 4.470 -0.003 0.000 0.229 38 S C 1.810 176.418 174.600 0.014 0.000 1.021 38 S CA 1.254 59.456 58.200 0.004 0.000 0.974 38 S CB -1.310 61.897 63.200 0.010 0.000 0.800 38 S HN 0.276 nan 8.310 nan 0.000 0.484 39 G N 0.165 108.978 108.800 0.023 0.000 2.192 39 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.193 39 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.193 39 G C -0.040 174.879 174.900 0.032 0.000 0.999 39 G CA -0.051 45.064 45.100 0.025 0.000 0.659 39 G HN 0.631 nan 8.290 nan 0.000 0.503 40 K N 2.043 122.473 120.400 0.050 0.000 2.336 40 K HA 0.449 4.767 4.320 -0.003 0.000 0.290 40 K C 0.433 177.063 176.600 0.051 0.000 1.067 40 K CA 0.069 56.388 56.287 0.053 0.000 0.962 40 K CB -0.042 32.507 32.500 0.081 0.000 1.008 40 K HN 0.345 nan 8.250 nan 0.000 0.467 41 K N 3.754 124.147 120.400 -0.011 0.000 2.183 41 K HA 0.315 4.633 4.320 -0.003 0.000 0.274 41 K C -0.261 176.223 176.600 -0.194 0.000 1.009 41 K CA -0.730 55.510 56.287 -0.079 0.000 0.888 41 K CB 1.111 33.574 32.500 -0.062 0.000 1.078 41 K HN 0.550 nan 8.250 nan 0.000 0.459 42 N N 2.115 120.540 118.700 -0.458 0.000 2.405 42 N HA 0.303 5.041 4.740 -0.003 0.000 0.285 42 N C -1.301 173.812 175.510 -0.661 0.000 1.262 42 N CA -0.562 52.133 53.050 -0.592 0.000 0.773 42 N CB 2.513 40.513 38.487 -0.813 0.000 1.490 42 N HN 0.727 nan 8.380 nan 0.000 0.486 43 E N -0.026 119.939 120.200 -0.393 0.000 2.423 43 E HA 0.579 4.927 4.350 -0.003 0.000 0.280 43 E C -1.468 175.065 176.600 -0.112 0.000 1.030 43 E CA -0.694 55.566 56.400 -0.233 0.000 0.812 43 E CB 2.101 31.705 29.700 -0.160 0.000 1.313 43 E HN 0.378 nan 8.360 nan 0.000 0.456 44 M N 0.746 120.295 119.600 -0.085 0.000 2.578 44 M HA 0.333 4.811 4.480 -0.003 0.000 0.276 44 M C -1.486 174.749 176.300 -0.108 0.000 1.245 44 M CA -0.946 54.308 55.300 -0.077 0.000 0.871 44 M CB 2.776 35.328 32.600 -0.079 0.000 1.722 44 M HN 0.430 nan 8.290 nan 0.000 0.473 45 E N 2.675 122.829 120.200 -0.076 0.000 2.134 45 E HA 0.530 4.878 4.350 -0.003 0.000 0.278 45 E C -1.123 175.445 176.600 -0.053 0.000 0.959 45 E CA -0.242 56.129 56.400 -0.049 0.000 0.783 45 E CB 1.765 31.456 29.700 -0.015 0.000 1.095 45 E HN 0.535 nan 8.360 nan 0.000 0.399 46 I N 4.488 125.036 120.570 -0.036 0.000 2.377 46 I HA 0.225 4.393 4.170 -0.003 0.000 0.293 46 I C -2.118 174.115 176.117 0.192 0.000 0.987 46 I CA -2.302 58.998 61.300 0.001 0.000 1.185 46 I CB 1.510 39.434 38.000 -0.126 0.000 1.341 46 I HN 0.087 nan 8.210 nan 0.000 0.455 47 P HA -0.087 nan 4.420 nan 0.000 0.270 47 P C 0.882 178.368 177.300 0.311 0.000 1.216 47 P CA 0.001 63.221 63.100 0.200 0.000 0.788 47 P CB 0.545 32.339 31.700 0.157 0.000 0.883 48 V N 0.550 120.588 119.914 0.206 0.000 2.453 48 V HA -0.149 3.969 4.120 -0.003 0.000 0.247 48 V C 1.437 177.625 176.094 0.157 0.000 1.048 48 V CA 1.892 64.279 62.300 0.145 0.000 1.049 48 V CB -0.973 30.875 31.823 0.042 0.000 0.672 48 V HN 0.516 nan 8.190 nan 0.000 0.457 49 D N 0.158 120.632 120.400 0.123 0.000 2.347 49 D HA 0.002 4.640 4.640 -0.003 0.000 0.215 49 D C 1.025 177.378 176.300 0.088 0.000 0.976 49 D CA 0.402 54.448 54.000 0.078 0.000 0.884 49 D CB 0.010 40.837 40.800 0.045 0.000 0.915 49 D HN 0.354 nan 8.370 nan 0.000 0.526 50 S N 0.146 115.949 115.700 0.171 0.000 2.510 50 S HA 0.146 4.614 4.470 -0.003 0.000 0.279 50 S C 1.274 175.833 174.600 -0.068 0.000 1.284 50 S CA -0.048 58.217 58.200 0.108 0.000 1.059 50 S CB 0.995 64.343 63.200 0.246 0.000 0.901 50 S HN 0.272 nan 8.310 nan 0.000 0.491 51 T N -0.983 113.271 114.554 -0.499 0.000 3.091 51 T HA 0.337 4.685 4.350 -0.003 0.000 0.277 51 T C 0.250 174.033 174.700 -1.529 0.000 0.996 51 T CA -0.415 60.968 62.100 -1.195 0.000 0.897 51 T CB 0.257 68.742 68.868 -0.638 0.000 1.109 51 T HN 0.415 nan 8.240 nan 0.000 0.534 52 S N 0.360 115.457 115.700 -1.006 0.000 2.541 52 S HA 0.761 5.230 4.470 -0.003 0.000 0.271 52 S C -2.274 172.292 174.600 -0.058 0.000 1.133 52 S CA -0.692 57.176 58.200 -0.552 0.000 0.876 52 S CB 1.832 64.858 63.200 -0.290 0.000 1.105 52 S HN 0.342 nan 8.310 nan 0.000 0.470 53 F N 4.343 124.280 119.950 -0.022 0.000 2.604 53 F HA 0.571 5.096 4.527 -0.004 0.000 0.316 53 F C -1.759 174.072 175.800 0.053 0.000 1.136 53 F CA -0.907 57.157 58.000 0.106 0.000 0.989 53 F CB 1.197 40.366 39.000 0.282 0.000 1.258 53 F HN 0.481 nan 8.300 nan 0.000 0.451 54 I N 7.170 127.240 120.570 -0.835 0.000 2.287 54 I HA 0.203 4.372 4.170 -0.003 0.000 0.290 54 I C -0.367 175.250 176.117 -0.833 0.000 1.069 54 I CA -0.688 60.251 61.300 -0.602 0.000 1.237 54 I CB 0.688 38.446 38.000 -0.404 0.000 1.418 54 I HN 0.474 nan 8.210 nan 0.000 0.481 55 L N 8.729 129.710 121.223 -0.404 0.000 2.515 55 L HA 0.246 4.584 4.340 -0.003 0.000 0.281 55 L C 0.542 177.263 176.870 -0.249 0.000 1.131 55 L CA 0.417 55.137 54.840 -0.201 0.000 0.905 55 L CB -0.200 41.785 42.059 -0.123 0.000 1.246 55 L HN 0.481 nan 8.230 nan 0.000 0.463 56 R N 2.976 123.357 120.500 -0.198 0.000 2.527 56 R HA 0.643 4.981 4.340 -0.003 0.000 0.243 56 R C 0.951 177.192 176.300 -0.099 0.000 1.206 56 R CA -0.246 55.769 56.100 -0.141 0.000 1.134 56 R CB 0.474 30.709 30.300 -0.108 0.000 1.347 56 R HN 0.810 nan 8.270 nan 0.000 0.580 57 G N -0.002 108.765 108.800 -0.056 0.000 2.166 57 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.260 57 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.260 57 G C -0.191 174.702 174.900 -0.011 0.000 0.986 57 G CA 0.113 45.206 45.100 -0.012 0.000 0.683 57 G HN 0.122 nan 8.290 nan 0.000 0.527 58 L N 0.455 121.636 121.223 -0.069 0.000 2.479 58 L HA 0.572 4.910 4.340 -0.003 0.000 0.248 58 L C 0.696 177.628 176.870 0.103 0.000 1.205 58 L CA -0.681 54.147 54.840 -0.021 0.000 0.817 58 L CB 0.266 42.216 42.059 -0.182 0.000 1.162 58 L HN 0.070 nan 8.230 nan 0.000 0.486 59 D N -0.592 119.943 120.400 0.225 0.000 2.332 59 D HA 0.542 5.180 4.640 -0.003 0.000 0.252 59 D C -0.264 176.115 176.300 0.133 0.000 1.050 59 D CA -0.373 53.716 54.000 0.148 0.000 0.970 59 D CB 1.520 42.398 40.800 0.129 0.000 1.141 59 D HN 0.618 nan 8.370 nan 0.000 0.485 60 A N -0.480 122.384 122.820 0.073 0.000 2.332 60 A HA 0.511 4.829 4.320 -0.003 0.000 0.258 60 A C 1.301 178.906 177.584 0.036 0.000 1.087 60 A CA 0.300 52.369 52.037 0.054 0.000 0.802 60 A CB -0.047 18.971 19.000 0.030 0.000 1.042 60 A HN 0.778 nan 8.150 nan 0.000 0.489 61 G N 0.520 109.341 108.800 0.034 0.000 2.225 61 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.272 61 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.272 61 G C 0.451 175.358 174.900 0.011 0.000 0.996 61 G CA 1.214 46.326 45.100 0.020 0.000 0.710 61 G HN 1.790 nan 8.290 nan 0.000 0.522 62 T N -1.838 112.714 114.554 -0.003 0.000 2.875 62 T HA 0.621 4.969 4.350 -0.003 0.000 0.284 62 T C -0.213 174.395 174.700 -0.153 0.000 0.995 62 T CA -0.370 61.646 62.100 -0.140 0.000 1.060 62 T CB 2.758 71.418 68.868 -0.346 0.000 0.967 62 T HN 0.382 nan 8.240 nan 0.000 0.476 63 E N 1.863 121.955 120.200 -0.179 0.000 2.134 63 E HA 0.324 4.672 4.350 -0.003 0.000 0.278 63 E C -1.379 175.122 176.600 -0.164 0.000 0.959 63 E CA -0.747 55.610 56.400 -0.071 0.000 0.783 63 E CB 0.600 30.294 29.700 -0.011 0.000 1.095 63 E HN 0.663 nan 8.360 nan 0.000 0.399 64 Y N 1.737 122.062 120.300 0.041 0.000 2.420 64 Y HA 0.282 4.830 4.550 -0.002 0.000 0.334 64 Y C 0.344 176.279 175.900 0.058 0.000 1.094 64 Y CA -0.766 57.369 58.100 0.058 0.000 1.126 64 Y CB 2.171 40.659 38.460 0.046 0.000 1.217 64 Y HN 0.314 nan 8.280 nan 0.000 0.462 65 T N 4.712 119.410 114.554 0.239 0.000 2.753 65 T HA 0.513 4.861 4.350 -0.003 0.000 0.297 65 T C -0.297 174.510 174.700 0.178 0.000 0.981 65 T CA -0.412 61.781 62.100 0.154 0.000 0.956 65 T CB -0.350 68.580 68.868 0.103 0.000 0.936 65 T HN 0.329 nan 8.240 nan 0.000 0.463 66 I N 2.392 123.046 120.570 0.139 0.000 2.377 66 I HA 0.458 4.626 4.170 -0.003 0.000 0.293 66 I C 0.369 176.528 176.117 0.070 0.000 0.987 66 I CA -0.496 60.878 61.300 0.124 0.000 1.185 66 I CB 1.680 39.737 38.000 0.095 0.000 1.341 66 I HN 0.459 nan 8.210 nan 0.000 0.455 67 S N 5.867 121.596 115.700 0.049 0.000 2.526 67 S HA 0.728 5.197 4.470 -0.003 0.000 0.293 67 S C -1.083 173.488 174.600 -0.048 0.000 1.092 67 S CA -0.477 57.724 58.200 0.001 0.000 0.980 67 S CB 2.105 65.304 63.200 -0.001 0.000 1.048 67 S HN 0.362 nan 8.310 nan 0.000 0.483 68 L N 3.852 125.024 121.223 -0.085 0.000 2.408 68 L HA 0.849 5.187 4.340 -0.003 0.000 0.268 68 L C -1.151 175.662 176.870 -0.095 0.000 0.986 68 L CA -0.578 54.167 54.840 -0.159 0.000 0.820 68 L CB 1.863 43.722 42.059 -0.333 0.000 1.303 68 L HN 0.522 nan 8.230 nan 0.000 0.411 69 V N 1.381 121.252 119.914 -0.072 0.000 2.925 69 V HA 0.989 5.107 4.120 -0.003 0.000 0.311 69 V C -0.500 175.566 176.094 -0.047 0.000 1.104 69 V CA -0.594 61.668 62.300 -0.064 0.000 0.954 69 V CB 1.532 33.293 31.823 -0.103 0.000 1.022 69 V HN 1.039 nan 8.190 nan 0.000 0.427 70 A N 2.322 125.050 122.820 -0.152 0.000 2.260 70 A HA 0.647 4.965 4.320 -0.003 0.000 0.308 70 A C 0.059 177.337 177.584 -0.510 0.000 1.254 70 A CA -0.451 51.324 52.037 -0.438 0.000 0.874 70 A CB 0.082 18.627 19.000 -0.759 0.000 1.153 70 A HN 0.926 nan 8.150 nan 0.000 0.527 71 E N 2.344 122.278 120.200 -0.445 0.000 1.996 71 E HA 0.125 4.473 4.350 -0.003 0.000 0.280 71 E C -0.381 175.990 176.600 -0.381 0.000 1.092 71 E CA -0.104 56.104 56.400 -0.320 0.000 0.862 71 E CB 0.685 30.279 29.700 -0.176 0.000 1.066 71 E HN 0.531 nan 8.360 nan 0.000 0.396 72 K N 2.107 122.298 120.400 -0.348 0.000 3.129 72 K HA 0.195 4.513 4.320 -0.003 0.000 0.241 72 K C 0.714 177.242 176.600 -0.119 0.000 1.239 72 K CA -0.043 56.080 56.287 -0.273 0.000 1.239 72 K CB 0.736 33.074 32.500 -0.270 0.000 1.347 72 K HN 0.765 nan 8.250 nan 0.000 0.435 73 G N 1.706 110.448 108.800 -0.096 0.000 2.981 73 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.198 73 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.198 73 G C 0.690 175.569 174.900 -0.034 0.000 1.806 73 G CA 0.035 45.107 45.100 -0.046 0.000 1.374 73 G HN 0.352 nan 8.290 nan 0.000 0.555 74 R N 0.352 120.843 120.500 -0.015 0.000 2.425 74 R HA 0.121 4.459 4.340 -0.003 0.000 0.299 74 R C -0.363 175.961 176.300 0.040 0.000 0.830 74 R CA 0.552 56.650 56.100 -0.002 0.000 1.052 74 R CB 0.147 30.446 30.300 -0.001 0.000 1.747 74 R HN 0.543 nan 8.270 nan 0.000 0.472 75 H N 1.821 120.841 119.070 -0.084 0.000 2.541 75 H HA 0.396 4.950 4.556 -0.003 0.000 0.316 75 H C -1.000 174.262 175.328 -0.111 0.000 1.043 75 H CA -0.152 55.845 56.048 -0.085 0.000 1.232 75 H CB 0.930 30.645 29.762 -0.079 0.000 1.406 75 H HN -0.060 nan 8.280 nan 0.000 0.469 76 K N 2.941 123.139 120.400 -0.337 0.000 2.270 76 K HA 0.236 4.555 4.320 -0.003 0.000 0.276 76 K C 0.302 176.572 176.600 -0.550 0.000 1.023 76 K CA -0.453 55.616 56.287 -0.363 0.000 0.955 76 K CB 0.799 33.180 32.500 -0.198 0.000 0.975 76 K HN 0.773 nan 8.250 nan 0.000 0.471 77 S N 2.090 117.553 115.700 -0.395 0.000 2.655 77 S HA 0.156 4.624 4.470 -0.003 0.000 0.265 77 S C -0.086 174.398 174.600 -0.194 0.000 1.240 77 S CA -0.922 57.088 58.200 -0.316 0.000 0.986 77 S CB 0.586 63.640 63.200 -0.243 0.000 0.985 77 S HN 0.501 nan 8.310 nan 0.000 0.562 78 K N 0.868 121.194 120.400 -0.124 0.000 2.448 78 K HA 0.258 4.576 4.320 -0.003 0.000 0.278 78 K C -2.731 173.836 176.600 -0.054 0.000 1.009 78 K CA -1.510 54.736 56.287 -0.068 0.000 0.995 78 K CB -0.664 31.816 32.500 -0.032 0.000 0.917 78 K HN 0.450 nan 8.250 nan 0.000 0.481 79 P HA 0.103 nan 4.420 nan 0.000 0.285 79 P C -0.829 176.462 177.300 -0.014 0.000 1.259 79 P CA -0.337 62.743 63.100 -0.034 0.000 0.794 79 P CB 0.820 32.500 31.700 -0.033 0.000 0.940 80 T N 2.542 117.088 114.554 -0.012 0.000 2.767 80 T HA 0.409 4.757 4.350 -0.003 0.000 0.288 80 T C 0.022 174.725 174.700 0.005 0.000 0.963 80 T CA 0.007 62.111 62.100 0.006 0.000 1.019 80 T CB 0.336 69.214 68.868 0.017 0.000 0.923 80 T HN 0.296 nan 8.240 nan 0.000 0.468 81 T N 4.427 118.991 114.554 0.017 0.000 2.861 81 T HA 0.728 5.076 4.350 -0.003 0.000 0.287 81 T C -0.220 174.500 174.700 0.034 0.000 1.003 81 T CA -0.684 61.431 62.100 0.024 0.000 0.977 81 T CB 0.667 69.548 68.868 0.022 0.000 0.996 81 T HN 0.668 nan 8.240 nan 0.000 0.448 82 I N -0.933 119.664 120.570 0.044 0.000 2.994 82 I HA 0.714 4.882 4.170 -0.003 0.000 0.306 82 I C -1.335 174.818 176.117 0.059 0.000 1.195 82 I CA -1.342 59.987 61.300 0.049 0.000 1.001 82 I CB 2.427 40.460 38.000 0.055 0.000 1.244 82 I HN 0.271 nan 8.210 nan 0.000 0.437 83 K N 2.064 122.497 120.400 0.055 0.000 2.244 83 K HA 0.720 5.038 4.320 -0.003 0.000 0.260 83 K C -0.545 176.097 176.600 0.070 0.000 0.951 83 K CA -0.687 55.640 56.287 0.066 0.000 0.826 83 K CB 2.195 34.722 32.500 0.044 0.000 1.108 83 K HN 0.958 nan 8.250 nan 0.000 0.433 84 G N 0.554 109.414 108.800 0.100 0.000 2.687 84 G HA2 0.344 4.302 3.960 -0.003 0.000 0.301 84 G HA3 0.344 4.302 3.960 -0.003 0.000 0.301 84 G C -1.247 173.738 174.900 0.140 0.000 1.416 84 G CA -0.345 44.813 45.100 0.097 0.000 1.005 84 G HN 0.393 nan 8.290 nan 0.000 0.509 85 S N 0.326 116.089 115.700 0.105 0.000 2.509 85 S HA 0.766 5.234 4.470 -0.003 0.000 0.297 85 S C 0.695 175.361 174.600 0.110 0.000 1.118 85 S CA -0.522 57.746 58.200 0.114 0.000 1.074 85 S CB 0.989 64.231 63.200 0.070 0.000 1.038 85 S HN 0.885 nan 8.310 nan 0.000 0.498 86 T N 1.123 115.760 114.554 0.139 0.000 2.874 86 T HA 0.549 4.897 4.350 -0.003 0.000 0.281 86 T C 0.377 175.118 174.700 0.067 0.000 0.994 86 T CA -0.678 61.484 62.100 0.104 0.000 1.015 86 T CB 1.098 70.051 68.868 0.141 0.000 1.028 86 T HN 0.420 nan 8.240 nan 0.000 0.523 87 V N 0.542 120.484 119.914 0.046 0.000 3.262 87 V HA 0.578 4.697 4.120 -0.003 0.000 0.313 87 V C -0.582 175.530 176.094 0.030 0.000 1.070 87 V CA -0.630 61.691 62.300 0.034 0.000 1.049 87 V CB 1.679 33.516 31.823 0.024 0.000 1.157 87 V HN 0.814 nan 8.190 nan 0.000 0.454 88 V N 2.748 122.674 119.914 0.021 0.000 2.448 88 V HA 0.634 4.752 4.120 -0.003 0.000 0.295 88 V C 0.626 176.731 176.094 0.019 0.000 1.025 88 V CA -0.174 62.135 62.300 0.014 0.000 0.859 88 V CB 1.093 32.915 31.823 -0.002 0.000 0.988 88 V HN 1.041 nan 8.190 nan 0.000 0.431 89 G N 2.876 111.692 108.800 0.027 0.000 2.503 89 G HA2 0.495 4.453 3.960 -0.003 0.000 0.257 89 G HA3 0.495 4.453 3.960 -0.003 0.000 0.257 89 G C 0.190 175.118 174.900 0.047 0.000 1.214 89 G CA -0.005 45.116 45.100 0.035 0.000 0.839 89 G HN 0.907 nan 8.290 nan 0.000 0.559 90 S N 1.853 117.578 115.700 0.041 0.000 2.687 90 S HA 0.670 5.138 4.470 -0.003 0.000 0.283 90 S C -2.584 172.050 174.600 0.057 0.000 1.170 90 S CA -1.273 56.952 58.200 0.042 0.000 1.008 90 S CB 1.936 65.145 63.200 0.014 0.000 1.026 90 S HN 0.344 nan 8.310 nan 0.000 0.541 91 P HA 0.327 nan 4.420 nan 0.000 0.271 91 P C -0.022 177.303 177.300 0.041 0.000 1.233 91 P CA -0.291 62.846 63.100 0.062 0.000 0.789 91 P CB 0.397 32.084 31.700 -0.021 0.000 0.951 92 K N -0.432 119.999 120.400 0.052 0.000 2.380 92 K HA 0.339 4.657 4.320 -0.003 0.000 0.198 92 K C 0.239 176.850 176.600 0.017 0.000 1.070 92 K CA 0.071 56.376 56.287 0.029 0.000 1.040 92 K CB 0.378 32.895 32.500 0.028 0.000 0.903 92 K HN 0.595 nan 8.250 nan 0.000 0.549 93 G N 0.296 109.109 108.800 0.022 0.000 2.740 93 G HA2 0.507 4.465 3.960 -0.003 0.000 0.296 93 G HA3 0.507 4.465 3.960 -0.003 0.000 0.296 93 G C -1.788 173.107 174.900 -0.009 0.000 1.439 93 G CA -0.484 44.614 45.100 -0.003 0.000 1.066 93 G HN 0.111 nan 8.290 nan 0.000 0.527 94 I N 2.034 122.566 120.570 -0.063 0.000 2.465 94 I HA 0.743 4.911 4.170 -0.003 0.000 0.291 94 I C -0.100 175.827 176.117 -0.318 0.000 1.014 94 I CA -0.641 60.569 61.300 -0.149 0.000 1.093 94 I CB 2.022 39.934 38.000 -0.148 0.000 1.267 94 I HN 0.657 nan 8.210 nan 0.000 0.431 95 S N 5.836 121.263 115.700 -0.455 0.000 2.651 95 S HA 0.733 5.201 4.470 -0.003 0.000 0.279 95 S C -1.303 172.846 174.600 -0.752 0.000 1.148 95 S CA -0.592 57.296 58.200 -0.521 0.000 0.837 95 S CB 1.862 64.934 63.200 -0.214 0.000 1.138 95 S HN 0.405 nan 8.310 nan 0.000 0.478 96 F N 0.980 120.932 119.950 0.004 0.000 2.563 96 F HA 0.845 5.371 4.527 -0.003 0.000 0.316 96 F C 0.516 176.305 175.800 -0.018 0.000 1.076 96 F CA -0.236 57.759 58.000 -0.008 0.000 0.921 96 F CB 2.491 41.489 39.000 -0.004 0.000 1.209 96 F HN 1.016 nan 8.300 nan 0.000 0.462 97 S N -0.893 114.902 115.700 0.158 0.000 2.643 97 S HA 0.470 4.938 4.470 -0.003 0.000 0.270 97 S C -1.456 173.174 174.600 0.050 0.000 1.166 97 S CA -1.123 57.120 58.200 0.072 0.000 0.815 97 S CB 1.734 64.946 63.200 0.020 0.000 1.139 97 S HN 0.655 nan 8.310 nan 0.000 0.472 98 D N 0.207 120.621 120.400 0.023 0.000 2.701 98 D HA -0.134 4.504 4.640 -0.003 0.000 0.235 98 D C -0.468 175.835 176.300 0.006 0.000 1.155 98 D CA 0.956 54.961 54.000 0.008 0.000 0.649 98 D CB -1.614 39.185 40.800 -0.001 0.000 1.050 98 D HN 0.658 nan 8.370 nan 0.000 0.425 99 I N 0.544 121.121 120.570 0.011 0.000 2.471 99 I HA 0.128 4.296 4.170 -0.003 0.000 0.286 99 I C 1.577 177.688 176.117 -0.010 0.000 1.079 99 I CA 0.347 61.644 61.300 -0.005 0.000 1.398 99 I CB 0.852 38.850 38.000 -0.003 0.000 1.403 99 I HN 0.114 nan 8.210 nan 0.000 0.530 100 T N 0.673 115.216 114.554 -0.019 0.000 2.626 100 T HA 0.319 4.668 4.350 -0.003 0.000 0.279 100 T C 0.741 175.434 174.700 -0.011 0.000 0.983 100 T CA -0.702 61.390 62.100 -0.013 0.000 1.059 100 T CB 1.450 70.311 68.868 -0.013 0.000 1.396 100 T HN 0.534 nan 8.240 nan 0.000 0.519 101 E N 0.437 120.634 120.200 -0.004 0.000 2.047 101 E HA -0.080 4.268 4.350 -0.003 0.000 0.191 101 E C 1.419 178.022 176.600 0.006 0.000 0.987 101 E CA 1.434 57.837 56.400 0.004 0.000 0.799 101 E CB -0.148 29.555 29.700 0.005 0.000 0.752 101 E HN 0.593 nan 8.360 nan 0.000 0.449 102 N N -0.676 118.020 118.700 -0.006 0.000 2.250 102 N HA -0.003 4.735 4.740 -0.003 0.000 0.190 102 N C -0.385 175.097 175.510 -0.047 0.000 1.116 102 N CA 0.041 53.084 53.050 -0.013 0.000 0.881 102 N CB 1.022 39.506 38.487 -0.005 0.000 1.006 102 N HN -0.015 nan 8.380 nan 0.000 0.491 103 S N -0.638 115.030 115.700 -0.054 0.000 2.697 103 S HA 0.902 5.370 4.470 -0.003 0.000 0.289 103 S C -1.306 173.244 174.600 -0.084 0.000 1.149 103 S CA -0.768 57.384 58.200 -0.080 0.000 0.850 103 S CB 2.500 65.668 63.200 -0.053 0.000 1.151 103 S HN 0.045 nan 8.310 nan 0.000 0.491 104 A N 0.405 123.171 122.820 -0.089 0.000 2.582 104 A HA 0.654 4.972 4.320 -0.003 0.000 0.297 104 A C -0.822 176.754 177.584 -0.013 0.000 1.059 104 A CA -0.672 51.335 52.037 -0.050 0.000 0.705 104 A CB 1.102 20.047 19.000 -0.091 0.000 1.279 104 A HN 0.794 nan 8.150 nan 0.000 0.404 105 T N 1.787 116.362 114.554 0.034 0.000 2.801 105 T HA 0.475 4.824 4.350 -0.003 0.000 0.306 105 T C -0.394 174.355 174.700 0.082 0.000 1.020 105 T CA -0.135 61.983 62.100 0.030 0.000 0.948 105 T CB 0.809 69.675 68.868 -0.004 0.000 0.962 105 T HN 1.277 nan 8.240 nan 0.000 0.465 106 V N 4.853 124.832 119.914 0.108 0.000 2.439 106 V HA 0.819 4.937 4.120 -0.003 0.000 0.282 106 V C -0.149 175.954 176.094 0.015 0.000 1.039 106 V CA -0.218 62.154 62.300 0.120 0.000 0.913 106 V CB 1.278 33.259 31.823 0.264 0.000 0.983 106 V HN 0.987 nan 8.190 nan 0.000 0.460 107 S N 5.856 121.493 115.700 -0.105 0.000 2.632 107 S HA 0.913 5.381 4.470 -0.003 0.000 0.289 107 S C -1.169 173.362 174.600 -0.116 0.000 1.115 107 S CA -0.726 57.292 58.200 -0.303 0.000 0.889 107 S CB 1.827 64.825 63.200 -0.336 0.000 1.116 107 S HN 1.351 nan 8.310 nan 0.000 0.486 108 W N -0.926 120.240 121.300 -0.224 0.000 3.075 108 W HA 0.717 5.375 4.660 -0.003 0.000 0.334 108 W C -1.543 174.866 176.519 -0.184 0.000 1.243 108 W CA -0.958 56.249 57.345 -0.230 0.000 1.170 108 W CB 0.538 29.823 29.460 -0.293 0.000 1.452 108 W HN 0.533 nan 8.180 nan 0.000 0.572 109 T N 3.316 117.922 114.554 0.087 0.000 2.744 109 T HA 0.368 4.717 4.350 -0.003 0.000 0.291 109 T C -2.392 172.399 174.700 0.153 0.000 0.957 109 T CA -1.029 61.094 62.100 0.039 0.000 1.002 109 T CB 0.884 69.763 68.868 0.019 0.000 0.919 109 T HN 0.037 nan 8.240 nan 0.000 0.468 110 P HA 0.153 nan 4.420 nan 0.000 0.268 110 P C -2.086 175.319 177.300 0.174 0.000 1.208 110 P CA -1.064 62.182 63.100 0.243 0.000 0.777 110 P CB -0.178 31.645 31.700 0.206 0.000 0.875 111 P HA 0.154 nan 4.420 nan 0.000 0.274 111 P C 0.657 178.011 177.300 0.090 0.000 1.260 111 P CA -0.223 62.950 63.100 0.122 0.000 0.793 111 P CB 0.949 32.722 31.700 0.123 0.000 1.048 112 R N 0.446 120.983 120.500 0.062 0.000 2.073 112 R HA -0.055 4.283 4.340 -0.003 0.000 0.234 112 R C 1.976 178.304 176.300 0.047 0.000 1.134 112 R CA 1.751 57.879 56.100 0.047 0.000 0.952 112 R CB -1.006 29.314 30.300 0.033 0.000 0.850 112 R HN 0.561 nan 8.270 nan 0.000 0.433 113 S N -1.255 114.473 115.700 0.047 0.000 2.140 113 S HA 0.326 4.794 4.470 -0.003 0.000 0.218 113 S C -0.338 174.289 174.600 0.046 0.000 1.282 113 S CA -0.371 57.855 58.200 0.042 0.000 1.050 113 S CB 0.231 63.454 63.200 0.038 0.000 0.907 113 S HN 0.202 nan 8.310 nan 0.000 0.420 114 R N -0.152 120.367 120.500 0.032 0.000 2.673 114 R HA 0.585 4.923 4.340 -0.003 0.000 0.281 114 R C -1.381 174.908 176.300 -0.018 0.000 0.991 114 R CA -0.502 55.610 56.100 0.020 0.000 0.896 114 R CB 1.575 31.885 30.300 0.017 0.000 1.201 114 R HN 0.533 nan 8.270 nan 0.000 0.457 115 V N 0.169 120.048 119.914 -0.059 0.000 3.019 115 V HA 0.614 4.732 4.120 -0.003 0.000 0.317 115 V C -0.239 175.745 176.094 -0.184 0.000 1.094 115 V CA -0.523 61.683 62.300 -0.156 0.000 1.000 115 V CB 2.404 34.050 31.823 -0.295 0.000 1.060 115 V HN 0.747 nan 8.190 nan 0.000 0.443 116 D N 1.055 121.334 120.400 -0.202 0.000 2.240 116 D HA 0.172 4.810 4.640 -0.003 0.000 0.206 116 D C 0.971 177.152 176.300 -0.198 0.000 0.963 116 D CA 1.673 55.572 54.000 -0.168 0.000 0.863 116 D CB 0.627 41.336 40.800 -0.153 0.000 0.973 116 D HN 0.944 nan 8.370 nan 0.000 0.501 117 S N -1.567 113.946 115.700 -0.312 0.000 2.661 117 S HA 0.554 5.023 4.470 -0.003 0.000 0.268 117 S C -1.760 172.530 174.600 -0.517 0.000 1.162 117 S CA -0.966 57.051 58.200 -0.304 0.000 0.817 117 S CB 1.337 64.459 63.200 -0.130 0.000 1.141 117 S HN -0.034 nan 8.310 nan 0.000 0.477 118 Y N -0.264 120.009 120.300 -0.044 0.000 2.492 118 Y HA 0.637 5.185 4.550 -0.003 0.000 0.346 118 Y C 0.014 175.826 175.900 -0.146 0.000 0.997 118 Y CA -0.785 57.220 58.100 -0.158 0.000 1.025 118 Y CB 2.132 40.396 38.460 -0.326 0.000 1.263 118 Y HN 0.627 nan 8.280 nan 0.000 0.454 119 R N 2.157 122.656 120.500 -0.001 0.000 2.272 119 R HA 0.546 4.885 4.340 -0.003 0.000 0.323 119 R C -1.464 174.802 176.300 -0.055 0.000 1.002 119 R CA -0.671 55.416 56.100 -0.022 0.000 0.900 119 R CB 1.215 31.501 30.300 -0.024 0.000 1.151 119 R HN 0.375 nan 8.270 nan 0.000 0.507 120 V N 3.299 123.193 119.914 -0.034 0.000 2.368 120 V HA 0.154 4.272 4.120 -0.003 0.000 0.266 120 V C 0.322 176.467 176.094 0.084 0.000 1.045 120 V CA -0.378 61.920 62.300 -0.003 0.000 0.899 120 V CB 0.992 32.840 31.823 0.042 0.000 1.006 120 V HN 0.790 nan 8.190 nan 0.000 0.470 121 S N 5.449 121.191 115.700 0.069 0.000 2.549 121 S HA 0.871 5.339 4.470 -0.003 0.000 0.297 121 S C -0.955 173.740 174.600 0.159 0.000 1.115 121 S CA -0.681 57.540 58.200 0.036 0.000 1.059 121 S CB 1.616 64.811 63.200 -0.010 0.000 1.046 121 S HN 0.776 nan 8.310 nan 0.000 0.506 122 Y N -0.546 119.779 120.300 0.041 0.000 2.441 122 Y HA 0.820 5.368 4.550 -0.003 0.000 0.334 122 Y C -1.220 174.765 175.900 0.142 0.000 1.061 122 Y CA -1.333 56.810 58.100 0.072 0.000 1.032 122 Y CB 0.895 39.342 38.460 -0.022 0.000 1.266 122 Y HN 0.676 nan 8.280 nan 0.000 0.441 123 V N 4.935 125.044 119.914 0.325 0.000 2.971 123 V HA 0.696 4.814 4.120 -0.003 0.000 0.309 123 V C -2.599 173.647 176.094 0.253 0.000 1.130 123 V CA -2.687 59.757 62.300 0.240 0.000 0.964 123 V CB 3.054 34.927 31.823 0.083 0.000 1.029 123 V HN 0.766 nan 8.190 nan 0.000 0.427 124 P HA 0.155 nan 4.420 nan 0.000 0.269 124 P C 1.026 178.254 177.300 -0.120 0.000 1.209 124 P CA 0.199 63.120 63.100 -0.298 0.000 0.776 124 P CB 1.104 32.603 31.700 -0.335 0.000 0.876 125 I N 2.433 122.923 120.570 -0.133 0.000 2.423 125 I HA -0.217 3.951 4.170 -0.003 0.000 0.254 125 I C 1.640 177.725 176.117 -0.054 0.000 1.151 125 I CA 1.804 63.068 61.300 -0.061 0.000 1.421 125 I CB -0.219 37.746 38.000 -0.059 0.000 1.079 125 I HN 0.405 nan 8.210 nan 0.000 0.431 126 T N -1.153 113.355 114.554 -0.077 0.000 3.434 126 T HA 0.442 4.790 4.350 -0.003 0.000 0.249 126 T C 0.780 175.456 174.700 -0.040 0.000 1.050 126 T CA 0.134 62.201 62.100 -0.056 0.000 0.952 126 T CB -0.974 67.853 68.868 -0.067 0.000 1.046 126 T HN 0.637 nan 8.240 nan 0.000 0.590 127 G N -0.853 107.928 108.800 -0.031 0.000 2.787 127 G HA2 0.409 4.367 3.960 -0.003 0.000 0.685 127 G HA3 0.409 4.367 3.960 -0.003 0.000 0.685 127 G C -0.029 174.861 174.900 -0.016 0.000 1.437 127 G CA -0.697 44.392 45.100 -0.017 0.000 0.872 127 G HN 1.870 nan 8.290 nan 0.000 0.566 128 G N -1.675 107.121 108.800 -0.008 0.000 2.339 128 G HA2 0.580 4.538 3.960 -0.003 0.000 0.275 128 G HA3 0.580 4.538 3.960 -0.003 0.000 0.275 128 G C -0.544 174.352 174.900 -0.007 0.000 1.323 128 G CA 0.541 45.638 45.100 -0.006 0.000 0.927 128 G HN 1.699 nan 8.290 nan 0.000 0.486 129 T N 3.413 117.960 114.554 -0.012 0.000 2.743 129 T HA 0.642 4.991 4.350 -0.003 0.000 0.292 129 T C -1.948 172.727 174.700 -0.042 0.000 0.972 129 T CA -0.514 61.572 62.100 -0.023 0.000 0.967 129 T CB 1.458 70.312 68.868 -0.023 0.000 0.926 129 T HN 0.577 nan 8.240 nan 0.000 0.459 130 P HA 0.123 nan 4.420 nan 0.000 0.271 130 P C -0.476 176.702 177.300 -0.203 0.000 1.218 130 P CA -0.459 62.576 63.100 -0.107 0.000 0.780 130 P CB 0.741 32.401 31.700 -0.068 0.000 0.901 131 N N 1.449 119.890 118.700 -0.432 0.000 2.426 131 N HA 0.271 5.009 4.740 -0.003 0.000 0.275 131 N C -0.980 174.223 175.510 -0.512 0.000 1.019 131 N CA -0.409 52.305 53.050 -0.559 0.000 0.941 131 N CB 0.979 38.896 38.487 -0.950 0.000 1.123 131 N HN 0.102 nan 8.380 nan 0.000 0.486 132 V N 3.393 123.172 119.914 -0.224 0.000 2.513 132 V HA 0.451 4.569 4.120 -0.003 0.000 0.299 132 V C 0.168 176.256 176.094 -0.010 0.000 1.035 132 V CA -0.891 61.353 62.300 -0.093 0.000 0.889 132 V CB 1.353 33.143 31.823 -0.056 0.000 0.988 132 V HN 0.447 nan 8.190 nan 0.000 0.440 133 V N 0.845 120.794 119.914 0.058 0.000 2.588 133 V HA 0.697 4.815 4.120 -0.003 0.000 0.304 133 V C -0.231 175.910 176.094 0.077 0.000 1.042 133 V CA -0.254 62.099 62.300 0.088 0.000 0.877 133 V CB 1.696 33.609 31.823 0.151 0.000 0.996 133 V HN 0.778 nan 8.190 nan 0.000 0.425 134 T N 5.397 119.989 114.554 0.064 0.000 2.744 134 T HA 0.622 4.970 4.350 -0.003 0.000 0.291 134 T C 0.020 174.779 174.700 0.098 0.000 0.957 134 T CA -0.116 62.021 62.100 0.062 0.000 1.002 134 T CB 1.080 69.965 68.868 0.028 0.000 0.919 134 T HN 1.351 nan 8.240 nan 0.000 0.468 135 V N 1.210 121.217 119.914 0.155 0.000 2.881 135 V HA 0.615 4.734 4.120 -0.003 0.000 0.316 135 V C 0.026 176.234 176.094 0.192 0.000 1.070 135 V CA -1.129 61.298 62.300 0.213 0.000 0.976 135 V CB 1.909 33.954 31.823 0.369 0.000 1.038 135 V HN 0.749 nan 8.190 nan 0.000 0.446 136 D N 1.872 122.368 120.400 0.161 0.000 2.341 136 D HA 0.210 4.848 4.640 -0.003 0.000 0.245 136 D C 1.314 177.695 176.300 0.136 0.000 1.106 136 D CA 0.604 54.662 54.000 0.096 0.000 0.905 136 D CB 2.005 42.844 40.800 0.065 0.000 1.202 136 D HN 0.920 nan 8.370 nan 0.000 0.426 137 G N 1.641 110.432 108.800 -0.016 0.000 2.527 137 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.219 137 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.219 137 G C 1.472 176.450 174.900 0.129 0.000 1.117 137 G CA 1.131 46.179 45.100 -0.086 0.000 0.759 137 G HN 0.517 nan 8.290 nan 0.000 0.556 138 S N 0.203 115.975 115.700 0.120 0.000 2.371 138 S HA 0.049 4.517 4.470 -0.003 0.000 0.224 138 S C 1.099 175.785 174.600 0.143 0.000 1.029 138 S CA 0.447 58.712 58.200 0.109 0.000 0.978 138 S CB 0.035 63.272 63.200 0.063 0.000 0.833 138 S HN 0.402 nan 8.310 nan 0.000 0.466 139 K N 1.139 121.649 120.400 0.184 0.000 2.382 139 K HA 0.233 4.551 4.320 -0.003 0.000 0.275 139 K C 0.649 177.264 176.600 0.026 0.000 1.009 139 K CA 0.457 56.807 56.287 0.105 0.000 0.970 139 K CB 0.556 33.135 32.500 0.132 0.000 0.934 139 K HN 0.180 nan 8.250 nan 0.000 0.479 140 T N 2.618 116.945 114.554 -0.377 0.000 3.129 140 T HA 0.112 4.460 4.350 -0.003 0.000 0.267 140 T C -0.523 173.186 174.700 -1.650 0.000 1.018 140 T CA -0.381 61.142 62.100 -0.962 0.000 0.903 140 T CB -0.116 68.428 68.868 -0.540 0.000 1.067 140 T HN 0.755 nan 8.240 nan 0.000 0.549 141 R N -1.426 118.320 120.500 -1.257 0.000 2.741 141 R HA 0.630 4.969 4.340 -0.003 0.000 0.276 141 R C -1.678 174.444 176.300 -0.298 0.000 1.028 141 R CA -0.892 54.642 56.100 -0.943 0.000 0.865 141 R CB 0.933 30.928 30.300 -0.509 0.000 1.268 141 R HN -0.016 nan 8.270 nan 0.000 0.475 142 T N 0.075 114.600 114.554 -0.048 0.000 2.821 142 T HA 0.434 4.782 4.350 -0.003 0.000 0.306 142 T C -1.900 172.828 174.700 0.047 0.000 1.313 142 T CA -0.925 61.222 62.100 0.078 0.000 1.012 142 T CB 1.471 70.472 68.868 0.222 0.000 1.298 142 T HN 0.670 nan 8.240 nan 0.000 0.502 143 K N 3.626 124.044 120.400 0.029 0.000 2.274 143 K HA 0.526 4.844 4.320 -0.003 0.000 0.262 143 K C -1.106 175.476 176.600 -0.029 0.000 0.961 143 K CA -0.685 55.599 56.287 -0.004 0.000 0.833 143 K CB 1.143 33.635 32.500 -0.012 0.000 1.102 143 K HN 0.552 nan 8.250 nan 0.000 0.436 144 L N 3.138 124.302 121.223 -0.099 0.000 2.307 144 L HA 0.442 4.781 4.340 -0.003 0.000 0.282 144 L C 0.328 177.082 176.870 -0.193 0.000 1.051 144 L CA -1.060 53.641 54.840 -0.231 0.000 0.804 144 L CB 1.559 43.323 42.059 -0.492 0.000 1.197 144 L HN 0.604 nan 8.230 nan 0.000 0.431 145 V N -0.415 119.412 119.914 -0.145 0.000 3.155 145 V HA 0.540 4.659 4.120 -0.003 0.000 0.313 145 V C 0.065 176.127 176.094 -0.053 0.000 1.162 145 V CA -1.135 61.117 62.300 -0.080 0.000 1.048 145 V CB 1.696 33.505 31.823 -0.023 0.000 1.092 145 V HN 0.785 nan 8.190 nan 0.000 0.447 146 K N -0.423 119.968 120.400 -0.016 0.000 3.069 146 K HA -0.165 4.153 4.320 -0.003 0.000 0.267 146 K C -0.627 175.995 176.600 0.037 0.000 1.082 146 K CA 0.365 56.666 56.287 0.023 0.000 0.782 146 K CB -1.348 31.184 32.500 0.053 0.000 1.230 146 K HN 0.500 nan 8.250 nan 0.000 0.488 147 L N 0.898 122.113 121.223 -0.013 0.000 2.331 147 L HA 0.165 4.503 4.340 -0.003 0.000 0.278 147 L C 0.662 177.598 176.870 0.111 0.000 1.106 147 L CA -0.086 54.764 54.840 0.016 0.000 0.824 147 L CB 1.466 43.443 42.059 -0.138 0.000 1.142 147 L HN -0.078 nan 8.230 nan 0.000 0.443 148 V N 6.363 126.408 119.914 0.218 0.000 2.637 148 V HA 0.188 4.306 4.120 -0.003 0.000 0.296 148 V C -1.930 174.236 176.094 0.121 0.000 1.046 148 V CA -1.289 61.094 62.300 0.138 0.000 1.066 148 V CB 0.886 32.776 31.823 0.113 0.000 0.968 148 V HN 0.700 nan 8.190 nan 0.000 0.483 149 P HA 0.267 nan 4.420 nan 0.000 0.271 149 P C 1.010 178.324 177.300 0.024 0.000 1.216 149 P CA 1.188 64.312 63.100 0.040 0.000 0.776 149 P CB 0.817 32.530 31.700 0.022 0.000 0.881 150 G N 1.275 110.085 108.800 0.017 0.000 2.507 150 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.240 150 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.240 150 G C 0.364 175.251 174.900 -0.022 0.000 1.119 150 G CA 0.264 45.362 45.100 -0.003 0.000 0.664 150 G HN 0.706 nan 8.290 nan 0.000 0.516 151 V N 2.565 122.454 119.914 -0.041 0.000 2.763 151 V HA 0.414 4.532 4.120 -0.003 0.000 0.306 151 V C -0.034 175.962 176.094 -0.164 0.000 1.059 151 V CA -0.075 62.142 62.300 -0.139 0.000 1.138 151 V CB 0.964 32.636 31.823 -0.252 0.000 0.940 151 V HN 0.360 nan 8.190 nan 0.000 0.489 152 D N 5.154 125.437 120.400 -0.194 0.000 2.256 152 D HA 0.309 4.948 4.640 -0.003 0.000 0.250 152 D C -1.022 175.141 176.300 -0.229 0.000 1.093 152 D CA 0.497 54.417 54.000 -0.132 0.000 0.882 152 D CB 1.164 41.915 40.800 -0.083 0.000 1.185 152 D HN 0.615 nan 8.370 nan 0.000 0.437 153 Y N 0.892 121.151 120.300 -0.069 0.000 2.429 153 Y HA 0.209 4.757 4.550 -0.003 0.000 0.342 153 Y C 0.679 176.573 175.900 -0.011 0.000 1.004 153 Y CA -0.966 57.119 58.100 -0.025 0.000 1.075 153 Y CB 1.472 39.915 38.460 -0.029 0.000 1.214 153 Y HN 0.133 nan 8.280 nan 0.000 0.455 154 N N 2.095 120.920 118.700 0.208 0.000 2.462 154 N HA 0.332 5.071 4.740 -0.003 0.000 0.242 154 N C -1.471 174.160 175.510 0.203 0.000 1.010 154 N CA -0.087 53.056 53.050 0.156 0.000 0.939 154 N CB 1.285 39.833 38.487 0.102 0.000 1.127 154 N HN 0.307 nan 8.380 nan 0.000 0.509 155 V N 3.230 123.275 119.914 0.218 0.000 2.398 155 V HA 0.422 4.540 4.120 -0.003 0.000 0.286 155 V C -0.107 176.092 176.094 0.175 0.000 1.026 155 V CA -0.901 61.545 62.300 0.244 0.000 0.868 155 V CB 1.324 33.357 31.823 0.350 0.000 0.982 155 V HN 0.513 nan 8.190 nan 0.000 0.443 156 N N 4.291 123.059 118.700 0.113 0.000 2.314 156 N HA 0.747 5.485 4.740 -0.003 0.000 0.304 156 N C -1.199 174.299 175.510 -0.019 0.000 1.073 156 N CA -0.645 52.431 53.050 0.042 0.000 0.822 156 N CB 2.439 40.943 38.487 0.029 0.000 1.280 156 N HN 0.567 nan 8.380 nan 0.000 0.489 157 I N 2.243 122.759 120.570 -0.090 0.000 2.436 157 I HA 0.459 4.628 4.170 -0.003 0.000 0.289 157 I C -0.786 175.237 176.117 -0.158 0.000 1.010 157 I CA -0.610 60.555 61.300 -0.225 0.000 1.098 157 I CB 1.476 39.201 38.000 -0.458 0.000 1.266 157 I HN 0.340 nan 8.210 nan 0.000 0.434 158 I N 4.307 124.807 120.570 -0.117 0.000 2.466 158 I HA 0.267 4.436 4.170 -0.003 0.000 0.289 158 I C -0.041 176.081 176.117 0.007 0.000 1.026 158 I CA -0.383 60.889 61.300 -0.046 0.000 1.078 158 I CB 2.219 40.199 38.000 -0.034 0.000 1.249 158 I HN 0.484 nan 8.210 nan 0.000 0.429 159 S N 4.558 120.278 115.700 0.032 0.000 2.548 159 S HA 0.440 4.908 4.470 -0.003 0.000 0.277 159 S C -0.286 174.264 174.600 -0.083 0.000 1.315 159 S CA -0.462 57.736 58.200 -0.003 0.000 1.050 159 S CB 1.144 64.363 63.200 0.031 0.000 0.918 159 S HN 0.319 nan 8.310 nan 0.000 0.497 160 V N 4.123 123.934 119.914 -0.172 0.000 2.482 160 V HA 0.483 4.601 4.120 -0.003 0.000 0.295 160 V C -0.417 175.575 176.094 -0.170 0.000 1.026 160 V CA -0.718 61.497 62.300 -0.142 0.000 0.856 160 V CB 1.585 33.332 31.823 -0.126 0.000 1.001 160 V HN 0.747 nan 8.190 nan 0.000 0.424 161 K N 3.899 124.219 120.400 -0.133 0.000 2.616 161 K HA 0.700 5.018 4.320 -0.003 0.000 0.241 161 K C 0.510 177.013 176.600 -0.161 0.000 0.961 161 K CA 0.675 56.880 56.287 -0.138 0.000 0.942 161 K CB 1.100 33.543 32.500 -0.095 0.000 1.153 161 K HN 0.983 nan 8.250 nan 0.000 0.452 162 G N 3.089 111.731 108.800 -0.263 0.000 2.557 162 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.292 162 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.292 162 G C 0.268 174.800 174.900 -0.613 0.000 1.162 162 G CA 0.428 45.230 45.100 -0.496 0.000 0.964 162 G HN 0.493 nan 8.290 nan 0.000 0.541 163 F N 2.822 122.753 119.950 -0.033 0.000 2.678 163 F HA 0.428 4.953 4.527 -0.003 0.000 0.305 163 F C 1.201 176.987 175.800 -0.024 0.000 1.090 163 F CA 0.193 58.178 58.000 -0.026 0.000 1.272 163 F CB 0.542 39.528 39.000 -0.023 0.000 1.060 163 F HN 0.123 nan 8.300 nan 0.000 0.576 164 E N 1.298 121.544 120.200 0.076 0.000 2.248 164 E HA 0.427 4.775 4.350 -0.003 0.000 0.272 164 E C -0.390 176.212 176.600 0.003 0.000 1.008 164 E CA -0.208 56.219 56.400 0.046 0.000 0.856 164 E CB 1.697 31.418 29.700 0.034 0.000 1.120 164 E HN 0.315 nan 8.360 nan 0.000 0.397 165 E N 0.328 120.532 120.200 0.007 0.000 2.343 165 E HA 0.237 4.586 4.350 -0.003 0.000 0.278 165 E C -0.966 175.634 176.600 0.001 0.000 0.910 165 E CA -0.526 55.870 56.400 -0.006 0.000 0.757 165 E CB 2.015 31.713 29.700 -0.003 0.000 1.218 165 E HN 0.511 nan 8.360 nan 0.000 0.435 166 S N 1.530 117.229 115.700 -0.003 0.000 2.693 166 S HA 0.346 4.814 4.470 -0.003 0.000 0.276 166 S C 0.207 174.809 174.600 0.002 0.000 1.192 166 S CA -0.943 57.260 58.200 0.005 0.000 0.994 166 S CB 1.153 64.360 63.200 0.011 0.000 1.012 166 S HN 0.335 nan 8.310 nan 0.000 0.550 167 E N 2.237 122.440 120.200 0.005 0.000 2.383 167 E HA 0.359 4.707 4.350 -0.003 0.000 0.264 167 E C -2.062 174.537 176.600 -0.002 0.000 1.050 167 E CA -1.839 54.563 56.400 0.003 0.000 0.896 167 E CB 0.258 29.961 29.700 0.005 0.000 0.982 167 E HN 0.532 nan 8.360 nan 0.000 0.424 168 P HA 0.360 nan 4.420 nan 0.000 0.280 168 P C -0.329 176.965 177.300 -0.009 0.000 1.272 168 P CA -0.501 62.591 63.100 -0.014 0.000 0.819 168 P CB 0.816 32.508 31.700 -0.013 0.000 1.122 169 I N -1.769 118.789 120.570 -0.020 0.000 2.509 169 I HA 0.656 4.825 4.170 -0.003 0.000 0.293 169 I C -0.146 175.974 176.117 0.004 0.000 1.020 169 I CA -0.803 60.493 61.300 -0.007 0.000 1.088 169 I CB 2.208 40.199 38.000 -0.015 0.000 1.267 169 I HN 0.303 nan 8.210 nan 0.000 0.430 170 S N 3.459 119.178 115.700 0.032 0.000 2.726 170 S HA 1.025 5.493 4.470 -0.003 0.000 0.308 170 S C -0.255 174.410 174.600 0.109 0.000 1.115 170 S CA -0.453 57.790 58.200 0.072 0.000 0.965 170 S CB 1.812 65.057 63.200 0.075 0.000 1.145 170 S HN 1.254 nan 8.310 nan 0.000 0.532 171 G N -0.186 108.735 108.800 0.201 0.000 2.677 171 G HA2 0.565 4.523 3.960 -0.003 0.000 0.291 171 G HA3 0.565 4.523 3.960 -0.003 0.000 0.291 171 G C -1.626 173.472 174.900 0.329 0.000 1.435 171 G CA -0.768 44.514 45.100 0.302 0.000 0.826 171 G HN 0.635 nan 8.290 nan 0.000 0.491 172 I N 1.295 122.023 120.570 0.264 0.000 2.312 172 I HA 0.338 4.506 4.170 -0.003 0.000 0.290 172 I C -0.647 175.370 176.117 -0.167 0.000 1.008 172 I CA -0.596 60.749 61.300 0.075 0.000 1.226 172 I CB 1.180 39.213 38.000 0.056 0.000 1.371 172 I HN 0.299 nan 8.210 nan 0.000 0.468 173 L N 7.986 128.965 121.223 -0.406 0.000 2.287 173 L HA 0.438 4.776 4.340 -0.003 0.000 0.287 173 L C -0.309 176.419 176.870 -0.235 0.000 1.022 173 L CA -0.434 53.966 54.840 -0.733 0.000 0.814 173 L CB 0.990 42.428 42.059 -1.035 0.000 1.217 173 L HN 0.422 nan 8.230 nan 0.000 0.420 174 K N 3.508 123.795 120.400 -0.187 0.000 2.316 174 K HA 0.499 4.817 4.320 -0.003 0.000 0.267 174 K C -0.175 176.399 176.600 -0.043 0.000 1.025 174 K CA -0.308 55.940 56.287 -0.065 0.000 0.896 174 K CB 0.680 33.152 32.500 -0.046 0.000 1.124 174 K HN 0.787 nan 8.250 nan 0.000 0.451 175 T N 0.000 114.562 114.554 0.013 0.000 3.816 175 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 175 T CA 0.000 62.108 62.100 0.013 0.000 1.349 175 T CB 0.000 68.910 68.868 0.070 0.000 0.612 175 T HN 0.000 nan 8.240 nan 0.000 0.658