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 1c0w_1_D DATA FIRST_RESID 2 DATA SEQUENCE KDLVDTTEMY LRTIYELEEE GVTPLRARIA ERLEQSGPTV SQTVARMERD DATA SEQUENCE GLVVVASDRS LQMTPTGRTL ATAVMRKHRL AERLLTDIIG LDINKVHDEA DATA SEQUENCE CRWEHVMSDE VERRLVKVLK DVSRSPFGNP IPGLDELGVX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXVQINEI FQVETDQFTQ LLDADIRVXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXV ELLDDLAHTI R 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.612 176.600 0.020 0.000 0.988 2 K CA 0.000 56.303 56.287 0.026 0.000 0.838 2 K CB 0.000 32.513 32.500 0.022 0.000 1.064 3 D N 1.802 122.213 120.400 0.018 0.000 2.369 3 D HA 0.083 4.723 4.640 -0.000 0.000 0.185 3 D C 0.631 176.922 176.300 -0.014 0.000 1.253 3 D CA -0.428 53.573 54.000 0.002 0.000 1.107 3 D CB 0.192 40.996 40.800 0.007 0.000 1.588 3 D HN 0.268 nan 8.370 nan 0.000 0.561 4 L N 1.956 123.159 121.223 -0.035 0.000 2.447 4 L HA -0.110 4.230 4.340 -0.000 0.000 0.225 4 L C 1.945 178.660 176.870 -0.259 0.000 1.148 4 L CA 0.454 55.238 54.840 -0.093 0.000 0.808 4 L CB -0.464 41.558 42.059 -0.061 0.000 0.928 4 L HN 0.460 nan 8.230 nan 0.000 0.448 5 V N -2.339 117.475 119.914 -0.166 0.000 0.524 5 V HA -0.421 3.699 4.120 -0.000 0.000 0.092 5 V C 0.470 176.430 176.094 -0.224 0.000 2.204 5 V CA 2.354 64.553 62.300 -0.169 0.000 3.556 5 V CB -0.640 31.104 31.823 -0.131 0.000 0.846 5 V HN 0.713 nan 8.190 nan 0.000 0.884 6 D N -1.110 119.039 120.400 -0.418 0.000 2.575 6 D HA 0.419 5.059 4.640 -0.000 0.000 0.250 6 D C 0.809 176.970 176.300 -0.232 0.000 1.279 6 D CA 0.540 54.386 54.000 -0.256 0.000 0.925 6 D CB 2.065 42.772 40.800 -0.155 0.000 1.261 6 D HN 0.322 nan 8.370 nan 0.000 0.567 7 T N 1.870 116.331 114.554 -0.156 0.000 2.643 7 T HA -0.130 4.220 4.350 -0.000 0.000 0.264 7 T C 1.797 176.408 174.700 -0.148 0.000 1.045 7 T CA 1.665 63.676 62.100 -0.148 0.000 1.155 7 T CB -0.206 68.525 68.868 -0.228 0.000 0.863 7 T HN 0.432 nan 8.240 nan 0.000 0.420 8 T N 2.046 116.497 114.554 -0.172 0.000 2.699 8 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 8 T C 1.951 176.679 174.700 0.046 0.000 1.036 8 T CA 1.512 63.549 62.100 -0.105 0.000 1.147 8 T CB -0.372 68.452 68.868 -0.074 0.000 0.862 8 T HN 0.521 nan 8.240 nan 0.000 0.446 9 E N 0.409 120.644 120.200 0.058 0.000 2.017 9 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 9 E C 2.309 179.025 176.600 0.193 0.000 0.997 9 E CA 1.062 57.547 56.400 0.142 0.000 0.804 9 E CB -0.144 29.710 29.700 0.257 0.000 0.757 9 E HN 0.309 nan 8.360 nan 0.000 0.448 10 M N -0.291 119.429 119.600 0.200 0.000 2.358 10 M HA -0.156 4.324 4.480 -0.000 0.000 0.264 10 M C 1.838 178.281 176.300 0.237 0.000 1.064 10 M CA 1.340 56.772 55.300 0.219 0.000 1.093 10 M CB -0.680 32.016 32.600 0.160 0.000 1.401 10 M HN 0.175 nan 8.290 nan 0.000 0.440 11 Y N 0.624 120.945 120.300 0.036 0.000 2.153 11 Y HA -0.104 4.446 4.550 -0.000 0.000 0.289 11 Y C 2.357 178.287 175.900 0.049 0.000 1.127 11 Y CA 1.288 59.409 58.100 0.035 0.000 1.131 11 Y CB -0.813 37.661 38.460 0.023 0.000 0.995 11 Y HN 0.093 nan 8.280 nan 0.000 0.505 12 L N -0.391 120.967 121.223 0.226 0.000 2.046 12 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 12 L C 2.543 179.496 176.870 0.139 0.000 1.077 12 L CA 1.825 56.757 54.840 0.154 0.000 0.747 12 L CB -0.528 41.603 42.059 0.119 0.000 0.896 12 L HN 0.106 nan 8.230 nan 0.000 0.432 13 R N -0.356 120.212 120.500 0.114 0.000 2.120 13 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 13 R C 2.051 178.424 176.300 0.123 0.000 1.123 13 R CA 2.007 58.154 56.100 0.078 0.000 0.975 13 R CB -0.552 29.767 30.300 0.031 0.000 0.866 13 R HN 0.137 nan 8.270 nan 0.000 0.446 14 T N 0.917 115.527 114.554 0.092 0.000 2.812 14 T HA 0.028 4.378 4.350 -0.000 0.000 0.264 14 T C 1.755 176.493 174.700 0.064 0.000 1.042 14 T CA 1.488 63.620 62.100 0.054 0.000 1.140 14 T CB -0.111 68.747 68.868 -0.016 0.000 0.870 14 T HN 0.185 nan 8.240 nan 0.000 0.445 15 I N 0.119 120.731 120.570 0.070 0.000 2.163 15 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 15 I C 2.218 178.387 176.117 0.087 0.000 1.085 15 I CA 1.701 63.039 61.300 0.062 0.000 1.347 15 I CB -0.492 37.553 38.000 0.075 0.000 1.044 15 I HN 0.252 nan 8.210 nan 0.000 0.408 16 Y N 1.751 122.060 120.300 0.014 0.000 2.053 16 Y HA -0.368 4.182 4.550 0.000 0.000 0.277 16 Y C 2.643 178.546 175.900 0.006 0.000 1.159 16 Y CA 2.322 60.429 58.100 0.013 0.000 1.125 16 Y CB -0.387 38.081 38.460 0.015 0.000 0.969 16 Y HN 0.138 nan 8.280 nan 0.000 0.492 17 E N -0.023 120.306 120.200 0.215 0.000 2.070 17 E HA -0.267 4.083 4.350 -0.000 0.000 0.197 17 E C 2.224 178.824 176.600 0.001 0.000 1.004 17 E CA 1.826 58.290 56.400 0.106 0.000 0.805 17 E CB -0.400 29.359 29.700 0.099 0.000 0.744 17 E HN 0.580 nan 8.360 nan 0.000 0.451 18 L N 0.563 121.792 121.223 0.009 0.000 2.012 18 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 18 L C 2.457 179.312 176.870 -0.025 0.000 1.073 18 L CA 1.466 56.310 54.840 0.006 0.000 0.748 18 L CB -0.445 41.621 42.059 0.012 0.000 0.891 18 L HN 0.212 nan 8.230 nan 0.000 0.431 19 E N -0.168 119.988 120.200 -0.074 0.000 2.085 19 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 19 E C 2.078 178.597 176.600 -0.135 0.000 0.994 19 E CA 1.315 57.647 56.400 -0.113 0.000 0.801 19 E CB -0.101 29.490 29.700 -0.182 0.000 0.743 19 E HN 0.510 nan 8.360 nan 0.000 0.453 20 E N 0.749 120.834 120.200 -0.192 0.000 2.033 20 E HA -0.213 4.137 4.350 -0.000 0.000 0.199 20 E C 1.862 178.413 176.600 -0.080 0.000 1.011 20 E CA 1.338 57.646 56.400 -0.154 0.000 0.815 20 E CB -0.073 29.554 29.700 -0.121 0.000 0.755 20 E HN 0.361 nan 8.360 nan 0.000 0.451 21 E N -0.557 119.603 120.200 -0.066 0.000 2.515 21 E HA -0.038 4.312 4.350 -0.000 0.000 0.201 21 E C 1.135 177.763 176.600 0.047 0.000 1.071 21 E CA 0.510 56.864 56.400 -0.075 0.000 0.880 21 E CB 0.072 29.674 29.700 -0.163 0.000 0.828 21 E HN 0.414 nan 8.360 nan 0.000 0.540 22 G N 1.113 109.928 108.800 0.024 0.000 2.143 22 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 22 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 22 G C 0.346 175.283 174.900 0.062 0.000 0.991 22 G CA 0.319 45.443 45.100 0.040 0.000 0.689 22 G HN 0.194 nan 8.290 nan 0.000 0.522 23 V N 0.579 120.540 119.914 0.077 0.000 2.743 23 V HA 0.580 4.700 4.120 -0.000 0.000 0.301 23 V C 1.069 177.177 176.094 0.022 0.000 1.057 23 V CA -0.025 62.312 62.300 0.061 0.000 1.006 23 V CB 1.638 33.520 31.823 0.098 0.000 1.024 23 V HN 0.266 nan 8.190 nan 0.000 0.473 24 T N 5.868 120.427 114.554 0.009 0.000 2.761 24 T HA 0.227 4.577 4.350 -0.000 0.000 0.296 24 T C -2.332 172.368 174.700 0.000 0.000 0.934 24 T CA -0.642 61.459 62.100 0.001 0.000 1.091 24 T CB 0.733 69.599 68.868 -0.003 0.000 0.896 24 T HN 0.561 nan 8.240 nan 0.000 0.515 25 P HA 0.202 nan 4.420 nan 0.000 0.264 25 P C -0.848 176.450 177.300 -0.004 0.000 1.229 25 P CA 0.010 63.108 63.100 -0.002 0.000 0.780 25 P CB 0.416 32.118 31.700 0.004 0.000 0.808 26 L N 3.958 125.173 121.223 -0.013 0.000 2.401 26 L HA 0.351 4.691 4.340 -0.000 0.000 0.266 26 L C 1.839 178.693 176.870 -0.026 0.000 0.991 26 L CA -1.031 53.801 54.840 -0.013 0.000 0.818 26 L CB 2.538 44.589 42.059 -0.012 0.000 1.321 26 L HN 0.162 nan 8.230 nan 0.000 0.413 27 R N 1.799 122.288 120.500 -0.018 0.000 2.119 27 R HA -0.225 4.115 4.340 -0.000 0.000 0.246 27 R C 2.055 178.329 176.300 -0.043 0.000 1.146 27 R CA 2.168 58.252 56.100 -0.027 0.000 0.962 27 R CB -0.346 29.955 30.300 0.002 0.000 0.863 27 R HN 0.851 nan 8.270 nan 0.000 0.442 28 A N 0.549 123.352 122.820 -0.028 0.000 1.948 28 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 28 A C 1.941 179.502 177.584 -0.039 0.000 1.177 28 A CA 1.548 53.568 52.037 -0.027 0.000 0.636 28 A CB -0.369 18.620 19.000 -0.018 0.000 0.815 28 A HN 0.109 nan 8.150 nan 0.000 0.449 29 R N -0.268 120.207 120.500 -0.042 0.000 2.070 29 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 29 R C 2.058 178.313 176.300 -0.076 0.000 1.138 29 R CA 1.559 57.633 56.100 -0.044 0.000 0.936 29 R CB -1.284 28.997 30.300 -0.032 0.000 0.839 29 R HN 0.646 nan 8.270 nan 0.000 0.429 30 I N 1.047 121.540 120.570 -0.127 0.000 2.145 30 I HA -0.356 3.814 4.170 -0.000 0.000 0.244 30 I C 2.532 178.534 176.117 -0.192 0.000 1.075 30 I CA 1.729 62.888 61.300 -0.235 0.000 1.332 30 I CB -0.535 37.206 38.000 -0.431 0.000 1.033 30 I HN 0.153 nan 8.210 nan 0.000 0.410 31 A N 1.243 123.985 122.820 -0.130 0.000 1.859 31 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 31 A C 2.253 179.810 177.584 -0.046 0.000 1.198 31 A CA 2.390 54.386 52.037 -0.068 0.000 0.629 31 A CB -0.972 18.006 19.000 -0.036 0.000 0.830 31 A HN 0.656 nan 8.150 nan 0.000 0.446 32 E N -0.592 119.584 120.200 -0.039 0.000 2.051 32 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 32 E C 2.185 178.770 176.600 -0.025 0.000 0.991 32 E CA 1.236 57.620 56.400 -0.025 0.000 0.799 32 E CB -0.345 29.343 29.700 -0.020 0.000 0.748 32 E HN 0.523 nan 8.360 nan 0.000 0.449 33 R N 0.483 120.962 120.500 -0.035 0.000 2.091 33 R HA 0.011 4.351 4.340 -0.000 0.000 0.238 33 R C 2.113 178.399 176.300 -0.022 0.000 1.136 33 R CA 1.290 57.374 56.100 -0.027 0.000 0.959 33 R CB -0.117 30.162 30.300 -0.035 0.000 0.856 33 R HN 0.232 nan 8.270 nan 0.000 0.437 34 L N 0.341 121.539 121.223 -0.040 0.000 2.628 34 L HA 0.146 4.486 4.340 -0.000 0.000 0.229 34 L C -0.340 176.535 176.870 0.007 0.000 1.137 34 L CA -0.073 54.758 54.840 -0.014 0.000 0.909 34 L CB -0.031 42.007 42.059 -0.036 0.000 1.137 34 L HN 0.216 nan 8.230 nan 0.000 0.470 35 E N 1.499 121.699 120.200 -0.001 0.000 2.210 35 E HA -0.232 4.118 4.350 -0.000 0.000 0.201 35 E C -0.174 176.437 176.600 0.018 0.000 1.339 35 E CA 0.438 56.843 56.400 0.007 0.000 0.699 35 E CB -0.820 28.887 29.700 0.011 0.000 1.126 35 E HN 0.532 nan 8.360 nan 0.000 0.355 36 Q N -0.018 119.793 119.800 0.018 0.000 2.397 36 Q HA 0.390 4.730 4.340 -0.000 0.000 0.275 36 Q C -0.187 175.830 176.000 0.029 0.000 1.090 36 Q CA -0.574 55.252 55.803 0.038 0.000 0.809 36 Q CB 2.142 30.925 28.738 0.076 0.000 1.362 36 Q HN 0.256 nan 8.270 nan 0.000 0.431 37 S N 0.365 116.085 115.700 0.033 0.000 2.566 37 S HA 0.051 4.521 4.470 -0.000 0.000 0.280 37 S C 1.178 175.796 174.600 0.030 0.000 1.343 37 S CA 0.503 58.719 58.200 0.026 0.000 1.036 37 S CB 0.784 63.999 63.200 0.025 0.000 0.866 37 S HN 0.789 nan 8.310 nan 0.000 0.526 38 G N 3.119 111.932 108.800 0.021 0.000 2.480 38 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.216 38 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.216 38 G C -0.975 173.944 174.900 0.032 0.000 1.200 38 G CA 0.883 45.995 45.100 0.021 0.000 0.782 38 G HN 0.685 nan 8.290 nan 0.000 0.554 39 P HA -0.085 nan 4.420 nan 0.000 0.216 39 P C 2.065 179.390 177.300 0.042 0.000 1.153 39 P CA 1.917 65.035 63.100 0.029 0.000 0.858 39 P CB -0.318 31.394 31.700 0.021 0.000 0.789 40 T N 0.009 114.591 114.554 0.048 0.000 2.580 40 T HA -0.193 4.157 4.350 -0.000 0.000 0.265 40 T C 1.808 176.574 174.700 0.110 0.000 1.063 40 T CA 2.072 64.210 62.100 0.063 0.000 1.170 40 T CB -1.334 67.575 68.868 0.069 0.000 0.863 40 T HN 0.051 nan 8.240 nan 0.000 0.418 41 V N 0.950 120.954 119.914 0.150 0.000 2.343 41 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 41 V C 2.312 178.523 176.094 0.195 0.000 1.051 41 V CA 2.467 64.919 62.300 0.254 0.000 1.036 41 V CB -0.979 30.914 31.823 0.117 0.000 0.654 41 V HN 0.444 nan 8.190 nan 0.000 0.451 42 S N -0.237 115.526 115.700 0.104 0.000 2.399 42 S HA -0.236 4.234 4.470 -0.000 0.000 0.231 42 S C 1.869 176.511 174.600 0.070 0.000 1.022 42 S CA 1.955 60.201 58.200 0.077 0.000 0.983 42 S CB -0.355 62.873 63.200 0.046 0.000 0.803 42 S HN 0.884 nan 8.310 nan 0.000 0.480 43 Q N 0.775 120.611 119.800 0.061 0.000 2.033 43 Q HA -0.089 4.251 4.340 -0.000 0.000 0.196 43 Q C 1.875 177.885 176.000 0.017 0.000 0.970 43 Q CA 1.519 57.342 55.803 0.032 0.000 0.828 43 Q CB -0.522 28.227 28.738 0.019 0.000 0.895 43 Q HN 0.406 nan 8.270 nan 0.000 0.440 44 T N 1.174 115.734 114.554 0.010 0.000 2.699 44 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 44 T C 1.934 176.599 174.700 -0.058 0.000 1.036 44 T CA 1.633 63.674 62.100 -0.098 0.000 1.147 44 T CB -0.306 68.395 68.868 -0.278 0.000 0.862 44 T HN 0.129 nan 8.240 nan 0.000 0.446 45 V N 1.526 121.497 119.914 0.096 0.000 2.407 45 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 45 V C 2.848 178.976 176.094 0.058 0.000 1.055 45 V CA 1.603 63.980 62.300 0.130 0.000 1.049 45 V CB -1.208 30.720 31.823 0.175 0.000 0.662 45 V HN 0.545 nan 8.190 nan 0.000 0.455 46 A N 0.016 122.861 122.820 0.041 0.000 1.908 46 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 46 A C 2.357 179.945 177.584 0.008 0.000 1.181 46 A CA 2.293 54.343 52.037 0.023 0.000 0.627 46 A CB -0.589 18.422 19.000 0.018 0.000 0.818 46 A HN 0.497 nan 8.150 nan 0.000 0.445 47 R N -1.248 119.247 120.500 -0.008 0.000 2.094 47 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 47 R C 2.252 178.541 176.300 -0.018 0.000 1.137 47 R CA 2.181 58.267 56.100 -0.023 0.000 0.943 47 R CB -0.374 29.895 30.300 -0.051 0.000 0.850 47 R HN 0.541 nan 8.270 nan 0.000 0.433 48 M N 0.137 119.727 119.600 -0.017 0.000 2.073 48 M HA -0.252 4.228 4.480 -0.000 0.000 0.258 48 M C 2.219 178.528 176.300 0.014 0.000 1.070 48 M CA 2.202 57.502 55.300 0.000 0.000 1.103 48 M CB -0.240 32.376 32.600 0.028 0.000 1.321 48 M HN 0.227 nan 8.290 nan 0.000 0.405 49 E N -0.232 119.982 120.200 0.023 0.000 2.118 49 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 49 E C 2.060 178.668 176.600 0.014 0.000 0.992 49 E CA 1.357 57.770 56.400 0.022 0.000 0.804 49 E CB -0.115 29.599 29.700 0.025 0.000 0.741 49 E HN 0.331 nan 8.360 nan 0.000 0.458 50 R N 0.335 120.840 120.500 0.008 0.000 2.152 50 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 50 R C 0.220 176.521 176.300 0.002 0.000 1.117 50 R CA 1.584 57.687 56.100 0.004 0.000 0.981 50 R CB 0.063 30.362 30.300 -0.001 0.000 0.870 50 R HN 0.146 nan 8.270 nan 0.000 0.451 51 D N -0.263 120.138 120.400 0.002 0.000 2.395 51 D HA 0.127 4.767 4.640 -0.000 0.000 0.226 51 D C 0.475 176.779 176.300 0.008 0.000 1.146 51 D CA 0.557 54.558 54.000 0.002 0.000 0.830 51 D CB 0.442 41.240 40.800 -0.004 0.000 0.958 51 D HN 0.400 nan 8.370 nan 0.000 0.501 52 G N 1.311 110.118 108.800 0.011 0.000 2.416 52 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.301 52 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.301 52 G C 0.880 175.792 174.900 0.020 0.000 0.985 52 G CA 0.286 45.395 45.100 0.015 0.000 0.934 52 G HN 0.454 nan 8.290 nan 0.000 0.513 53 L N -1.742 119.495 121.223 0.024 0.000 2.513 53 L HA 0.518 4.858 4.340 -0.000 0.000 0.222 53 L C 1.056 177.952 176.870 0.043 0.000 1.096 53 L CA 0.614 55.473 54.840 0.032 0.000 0.857 53 L CB 0.645 42.722 42.059 0.031 0.000 1.026 53 L HN 0.361 nan 8.230 nan 0.000 0.469 54 V N -0.601 119.338 119.914 0.041 0.000 3.278 54 V HA 0.438 4.558 4.120 -0.000 0.000 0.288 54 V C -1.846 174.271 176.094 0.039 0.000 1.514 54 V CA -0.714 61.614 62.300 0.047 0.000 1.051 54 V CB 2.507 34.368 31.823 0.064 0.000 1.163 54 V HN -0.220 nan 8.190 nan 0.000 0.458 55 V N 2.112 122.047 119.914 0.036 0.000 2.760 55 V HA 0.827 4.947 4.120 -0.000 0.000 0.309 55 V C -0.846 175.266 176.094 0.029 0.000 1.077 55 V CA -0.678 61.640 62.300 0.029 0.000 0.910 55 V CB 1.652 33.489 31.823 0.023 0.000 1.008 55 V HN 0.885 nan 8.190 nan 0.000 0.424 56 V N 4.898 124.828 119.914 0.027 0.000 2.389 56 V HA 0.636 4.756 4.120 -0.000 0.000 0.264 56 V C 1.273 177.378 176.094 0.018 0.000 1.049 56 V CA 0.543 62.857 62.300 0.024 0.000 0.932 56 V CB 0.651 32.489 31.823 0.025 0.000 1.011 56 V HN 1.391 nan 8.190 nan 0.000 0.475 57 A N 4.589 127.418 122.820 0.016 0.000 2.475 57 A HA 0.217 4.537 4.320 -0.000 0.000 0.239 57 A C 1.723 179.313 177.584 0.010 0.000 1.087 57 A CA 0.504 52.549 52.037 0.012 0.000 0.779 57 A CB 0.086 19.092 19.000 0.010 0.000 1.036 57 A HN 1.173 nan 8.150 nan 0.000 0.506 58 S N -0.289 115.416 115.700 0.008 0.000 2.442 58 S HA -0.175 4.295 4.470 -0.000 0.000 0.236 58 S C 0.649 175.253 174.600 0.006 0.000 1.007 58 S CA 1.458 59.663 58.200 0.007 0.000 0.965 58 S CB -0.560 62.644 63.200 0.006 0.000 0.773 58 S HN 0.854 nan 8.310 nan 0.000 0.504 59 D N -0.035 120.368 120.400 0.006 0.000 2.427 59 D HA 0.285 4.925 4.640 -0.000 0.000 0.224 59 D C 0.686 176.989 176.300 0.005 0.000 1.157 59 D CA -0.527 53.475 54.000 0.004 0.000 0.828 59 D CB -0.332 40.470 40.800 0.003 0.000 0.974 59 D HN 0.320 nan 8.370 nan 0.000 0.498 60 R N -0.964 119.541 120.500 0.007 0.000 3.977 60 R HA -0.187 4.153 4.340 -0.000 0.000 0.428 60 R C -0.107 176.197 176.300 0.008 0.000 1.079 60 R CA 1.109 57.214 56.100 0.008 0.000 1.269 60 R CB -2.417 27.887 30.300 0.005 0.000 1.856 60 R HN 0.508 nan 8.270 nan 0.000 0.551 61 S N 0.499 116.204 115.700 0.008 0.000 2.601 61 S HA 0.553 5.023 4.470 -0.000 0.000 0.271 61 S C 0.367 174.975 174.600 0.013 0.000 1.305 61 S CA -0.864 57.340 58.200 0.008 0.000 1.022 61 S CB 1.329 64.532 63.200 0.005 0.000 0.940 61 S HN 0.248 nan 8.310 nan 0.000 0.525 62 L N 1.970 123.202 121.223 0.015 0.000 2.255 62 L HA 0.400 4.740 4.340 -0.000 0.000 0.289 62 L C 0.007 176.893 176.870 0.026 0.000 1.046 62 L CA -0.317 54.538 54.840 0.025 0.000 0.816 62 L CB 0.652 42.729 42.059 0.030 0.000 1.197 62 L HN 0.703 nan 8.230 nan 0.000 0.427 63 Q N 4.321 124.138 119.800 0.028 0.000 2.431 63 Q HA 0.437 4.777 4.340 -0.000 0.000 0.249 63 Q C -0.522 175.500 176.000 0.037 0.000 1.025 63 Q CA -0.261 55.559 55.803 0.028 0.000 0.835 63 Q CB 1.621 30.372 28.738 0.021 0.000 1.207 63 Q HN 0.552 nan 8.270 nan 0.000 0.490 64 M N 1.744 121.372 119.600 0.046 0.000 2.251 64 M HA 0.031 4.511 4.480 -0.000 0.000 0.343 64 M C 0.795 177.122 176.300 0.045 0.000 1.245 64 M CA 0.241 55.574 55.300 0.055 0.000 1.061 64 M CB -0.134 32.510 32.600 0.074 0.000 1.723 64 M HN 0.581 nan 8.290 nan 0.000 0.449 65 T N 0.218 114.797 114.554 0.041 0.000 2.766 65 T HA 0.207 4.557 4.350 -0.000 0.000 0.295 65 T C -1.596 173.125 174.700 0.036 0.000 1.024 65 T CA -1.426 60.694 62.100 0.033 0.000 1.018 65 T CB 0.390 69.275 68.868 0.029 0.000 1.002 65 T HN 0.488 nan 8.240 nan 0.000 0.532 66 P HA -0.215 nan 4.420 nan 0.000 0.214 66 P C 1.837 179.157 177.300 0.034 0.000 1.163 66 P CA 2.316 65.435 63.100 0.032 0.000 0.889 66 P CB -0.568 31.147 31.700 0.025 0.000 0.790 67 T N -1.754 112.817 114.554 0.028 0.000 2.746 67 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 67 T C 2.156 176.875 174.700 0.032 0.000 1.039 67 T CA 2.086 64.201 62.100 0.026 0.000 1.142 67 T CB -1.447 67.434 68.868 0.020 0.000 0.866 67 T HN 0.137 nan 8.240 nan 0.000 0.444 68 G N 1.220 110.042 108.800 0.038 0.000 2.402 68 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 68 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 68 G C 1.734 176.669 174.900 0.059 0.000 1.162 68 G CA 1.004 46.132 45.100 0.047 0.000 0.777 68 G HN 0.647 nan 8.290 nan 0.000 0.539 69 R N 0.368 120.907 120.500 0.066 0.000 2.094 69 R HA -0.094 4.246 4.340 -0.000 0.000 0.239 69 R C 2.502 178.848 176.300 0.077 0.000 1.137 69 R CA 2.466 58.620 56.100 0.090 0.000 0.943 69 R CB -1.189 29.159 30.300 0.081 0.000 0.850 69 R HN 0.256 nan 8.270 nan 0.000 0.433 70 T N 1.630 116.214 114.554 0.051 0.000 2.665 70 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 70 T C 1.624 176.330 174.700 0.011 0.000 1.035 70 T CA 1.617 63.736 62.100 0.031 0.000 1.151 70 T CB -0.433 68.449 68.868 0.024 0.000 0.862 70 T HN 0.269 nan 8.240 nan 0.000 0.438 71 L N 1.558 122.790 121.223 0.015 0.000 2.027 71 L HA 0.156 4.496 4.340 -0.000 0.000 0.206 71 L C 2.638 179.497 176.870 -0.019 0.000 1.074 71 L CA 1.939 56.781 54.840 0.003 0.000 0.745 71 L CB -1.317 40.754 42.059 0.019 0.000 0.898 71 L HN 0.221 nan 8.230 nan 0.000 0.433 72 A N -0.983 121.837 122.820 -0.000 0.000 1.903 72 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 72 A C 2.269 179.716 177.584 -0.227 0.000 1.191 72 A CA 2.788 54.806 52.037 -0.032 0.000 0.638 72 A CB -1.457 17.598 19.000 0.091 0.000 0.823 72 A HN 0.564 nan 8.150 nan 0.000 0.451 73 T N 0.350 114.783 114.554 -0.201 0.000 2.652 73 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 73 T C 2.238 176.797 174.700 -0.236 0.000 1.039 73 T CA 1.925 63.837 62.100 -0.313 0.000 1.153 73 T CB -0.648 68.178 68.868 -0.069 0.000 0.863 73 T HN 0.676 nan 8.240 nan 0.000 0.428 74 A N 1.048 123.796 122.820 -0.120 0.000 1.948 74 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 74 A C 2.602 180.127 177.584 -0.097 0.000 1.177 74 A CA 1.711 53.699 52.037 -0.082 0.000 0.636 74 A CB -1.093 17.881 19.000 -0.043 0.000 0.815 74 A HN 0.381 nan 8.150 nan 0.000 0.449 75 V N -0.936 118.909 119.914 -0.115 0.000 2.270 75 V HA -0.277 3.843 4.120 -0.000 0.000 0.245 75 V C 2.515 178.527 176.094 -0.137 0.000 1.043 75 V CA 2.238 64.470 62.300 -0.113 0.000 1.014 75 V CB -0.743 31.032 31.823 -0.081 0.000 0.645 75 V HN 0.594 nan 8.190 nan 0.000 0.447 76 M N 0.168 119.625 119.600 -0.238 0.000 2.108 76 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 76 M C 2.216 178.458 176.300 -0.096 0.000 1.066 76 M CA 1.845 57.013 55.300 -0.221 0.000 1.107 76 M CB -0.809 31.475 32.600 -0.527 0.000 1.356 76 M HN 0.219 nan 8.290 nan 0.000 0.406 77 R N -0.327 120.098 120.500 -0.125 0.000 2.082 77 R HA -0.231 4.109 4.340 -0.000 0.000 0.234 77 R C 2.156 178.427 176.300 -0.048 0.000 1.136 77 R CA 2.256 58.315 56.100 -0.068 0.000 0.935 77 R CB -0.249 30.013 30.300 -0.064 0.000 0.842 77 R HN 0.246 nan 8.270 nan 0.000 0.430 78 K N -0.923 119.447 120.400 -0.051 0.000 2.074 78 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 78 K C 2.040 178.609 176.600 -0.053 0.000 1.048 78 K CA 2.060 58.320 56.287 -0.044 0.000 0.926 78 K CB -0.401 32.069 32.500 -0.049 0.000 0.713 78 K HN 0.351 nan 8.250 nan 0.000 0.444 79 H N 0.644 119.628 119.070 -0.143 0.000 2.253 79 H HA -0.056 4.500 4.556 -0.000 0.000 0.296 79 H C 1.801 177.032 175.328 -0.161 0.000 1.067 79 H CA 2.142 58.091 56.048 -0.165 0.000 1.245 79 H CB 0.129 29.798 29.762 -0.155 0.000 1.364 79 H HN 0.067 nan 8.280 nan 0.000 0.494 80 R N -0.391 120.036 120.500 -0.122 0.000 2.105 80 R HA -0.127 4.213 4.340 -0.000 0.000 0.239 80 R C 2.333 178.512 176.300 -0.202 0.000 1.135 80 R CA 1.303 57.291 56.100 -0.187 0.000 0.967 80 R CB -0.551 29.721 30.300 -0.047 0.000 0.861 80 R HN 0.268 nan 8.270 nan 0.000 0.442 81 L N 0.993 122.135 121.223 -0.134 0.000 2.012 81 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 81 L C 2.567 179.355 176.870 -0.138 0.000 1.073 81 L CA 1.935 56.712 54.840 -0.104 0.000 0.748 81 L CB -1.045 40.978 42.059 -0.059 0.000 0.891 81 L HN 0.190 nan 8.230 nan 0.000 0.431 82 A N -1.144 121.570 122.820 -0.177 0.000 1.902 82 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 82 A C 2.201 179.576 177.584 -0.349 0.000 1.181 82 A CA 1.670 53.580 52.037 -0.212 0.000 0.623 82 A CB -0.507 18.362 19.000 -0.218 0.000 0.818 82 A HN 0.515 nan 8.150 nan 0.000 0.443 83 E N -0.659 119.276 120.200 -0.443 0.000 2.058 83 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 83 E C 2.370 178.785 176.600 -0.308 0.000 0.997 83 E CA 1.082 57.201 56.400 -0.468 0.000 0.801 83 E CB -0.194 29.147 29.700 -0.599 0.000 0.746 83 E HN 0.334 nan 8.360 nan 0.000 0.450 84 R N 0.628 120.989 120.500 -0.233 0.000 2.080 84 R HA -0.177 4.163 4.340 -0.000 0.000 0.236 84 R C 2.584 178.817 176.300 -0.111 0.000 1.137 84 R CA 1.012 57.028 56.100 -0.140 0.000 0.943 84 R CB -1.160 29.080 30.300 -0.100 0.000 0.846 84 R HN 0.247 nan 8.270 nan 0.000 0.431 85 L N 0.772 121.928 121.223 -0.112 0.000 2.017 85 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 85 L C 2.169 178.982 176.870 -0.096 0.000 1.073 85 L CA 1.631 56.428 54.840 -0.072 0.000 0.745 85 L CB -0.844 41.196 42.059 -0.033 0.000 0.894 85 L HN 0.091 nan 8.230 nan 0.000 0.432 86 L N -0.272 120.836 121.223 -0.191 0.000 2.042 86 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 86 L C 2.627 179.421 176.870 -0.126 0.000 1.076 86 L CA 2.181 56.886 54.840 -0.224 0.000 0.749 86 L CB -0.905 40.915 42.059 -0.398 0.000 0.893 86 L HN 0.677 nan 8.230 nan 0.000 0.432 87 T N -4.374 110.115 114.554 -0.108 0.000 2.781 87 T HA -0.098 4.252 4.350 -0.000 0.000 0.252 87 T C 1.543 176.229 174.700 -0.024 0.000 1.039 87 T CA 0.869 62.942 62.100 -0.045 0.000 1.147 87 T CB -0.427 68.430 68.868 -0.019 0.000 0.865 87 T HN 0.122 nan 8.240 nan 0.000 0.423 88 D N 1.570 121.952 120.400 -0.029 0.000 2.092 88 D HA -0.021 4.619 4.640 -0.000 0.000 0.193 88 D C 1.972 178.267 176.300 -0.009 0.000 0.994 88 D CA 1.106 55.097 54.000 -0.014 0.000 0.828 88 D CB -0.295 40.494 40.800 -0.019 0.000 0.963 88 D HN 0.388 nan 8.370 nan 0.000 0.450 89 I N 0.316 120.878 120.570 -0.013 0.000 2.522 89 I HA -0.043 4.127 4.170 -0.000 0.000 0.240 89 I C 2.314 178.435 176.117 0.005 0.000 1.078 89 I CA 0.287 61.587 61.300 -0.000 0.000 1.422 89 I CB -0.276 37.728 38.000 0.007 0.000 1.188 89 I HN -0.079 nan 8.210 nan 0.000 0.442 90 I N 0.661 121.233 120.570 0.002 0.000 2.361 90 I HA -0.082 4.088 4.170 -0.000 0.000 0.251 90 I C 1.566 177.686 176.117 0.005 0.000 1.133 90 I CA 1.272 62.580 61.300 0.013 0.000 1.413 90 I CB -1.530 36.478 38.000 0.014 0.000 1.073 90 I HN 0.524 nan 8.210 nan 0.000 0.424 91 G N 2.461 111.256 108.800 -0.007 0.000 2.246 91 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.273 91 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.273 91 G C -0.042 174.859 174.900 0.002 0.000 1.055 91 G CA 0.324 45.425 45.100 0.001 0.000 0.851 91 G HN 0.388 nan 8.290 nan 0.000 0.500 92 L N 0.076 121.290 121.223 -0.015 0.000 2.417 92 L HA 0.652 4.992 4.340 -0.000 0.000 0.268 92 L C 0.614 177.488 176.870 0.007 0.000 1.158 92 L CA -0.661 54.171 54.840 -0.012 0.000 0.819 92 L CB 0.823 42.850 42.059 -0.054 0.000 1.112 92 L HN 0.206 nan 8.230 nan 0.000 0.458 93 D N 2.897 123.312 120.400 0.024 0.000 2.648 93 D HA -0.180 4.460 4.640 -0.000 0.000 0.229 93 D C 1.167 177.511 176.300 0.075 0.000 1.119 93 D CA 0.437 54.466 54.000 0.049 0.000 0.850 93 D CB 0.541 41.372 40.800 0.051 0.000 1.169 93 D HN 0.651 nan 8.370 nan 0.000 0.489 94 I N 4.082 124.720 120.570 0.113 0.000 2.423 94 I HA -0.291 3.879 4.170 -0.000 0.000 0.254 94 I C 1.629 177.900 176.117 0.257 0.000 1.151 94 I CA 1.269 62.687 61.300 0.196 0.000 1.421 94 I CB -0.255 37.870 38.000 0.207 0.000 1.079 94 I HN 0.448 nan 8.210 nan 0.000 0.431 95 N N 0.906 119.731 118.700 0.208 0.000 2.207 95 N HA -0.137 4.603 4.740 -0.000 0.000 0.182 95 N C 1.472 177.056 175.510 0.124 0.000 1.020 95 N CA 1.021 54.192 53.050 0.201 0.000 0.858 95 N CB -0.634 37.973 38.487 0.201 0.000 0.991 95 N HN 0.398 nan 8.380 nan 0.000 0.427 96 K N 1.202 121.656 120.400 0.090 0.000 2.283 96 K HA 0.048 4.368 4.320 -0.000 0.000 0.202 96 K C 2.113 178.711 176.600 -0.004 0.000 1.048 96 K CA 0.345 56.658 56.287 0.043 0.000 0.948 96 K CB -0.445 32.072 32.500 0.027 0.000 0.742 96 K HN 0.010 nan 8.250 nan 0.000 0.458 97 V N 1.575 121.495 119.914 0.010 0.000 2.252 97 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 97 V C 2.498 178.496 176.094 -0.160 0.000 1.056 97 V CA 2.407 64.650 62.300 -0.096 0.000 1.022 97 V CB -0.727 31.075 31.823 -0.035 0.000 0.641 97 V HN 0.435 nan 8.190 nan 0.000 0.445 98 H N 0.232 119.250 119.070 -0.087 0.000 2.352 98 H HA -0.167 4.389 4.556 0.000 0.000 0.299 98 H C 2.066 177.386 175.328 -0.013 0.000 1.097 98 H CA 2.199 58.206 56.048 -0.069 0.000 1.311 98 H CB -0.236 29.573 29.762 0.079 0.000 1.377 98 H HN 0.452 nan 8.280 nan 0.000 0.504 99 D N 0.092 120.430 120.400 -0.103 0.000 2.084 99 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 99 D C 2.171 178.386 176.300 -0.141 0.000 0.990 99 D CA 1.470 55.406 54.000 -0.107 0.000 0.826 99 D CB -0.479 40.329 40.800 0.013 0.000 0.971 99 D HN 0.481 nan 8.370 nan 0.000 0.453 100 E N 0.891 120.982 120.200 -0.182 0.000 2.070 100 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 100 E C 1.923 178.246 176.600 -0.462 0.000 1.004 100 E CA 1.689 57.921 56.400 -0.281 0.000 0.805 100 E CB -0.299 29.121 29.700 -0.466 0.000 0.744 100 E HN 0.206 nan 8.360 nan 0.000 0.451 101 A N -0.101 122.396 122.820 -0.539 0.000 1.933 101 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 101 A C 2.541 180.049 177.584 -0.126 0.000 1.175 101 A CA 1.412 53.157 52.037 -0.486 0.000 0.628 101 A CB -1.222 17.311 19.000 -0.779 0.000 0.814 101 A HN 0.560 nan 8.150 nan 0.000 0.444 102 C N -1.007 118.236 119.300 -0.095 0.000 2.409 102 C HA -0.044 4.416 4.460 -0.000 0.000 0.288 102 C C 2.762 177.850 174.990 0.163 0.000 1.395 102 C CA 1.304 60.325 59.018 0.005 0.000 1.792 102 C CB -1.472 26.201 27.740 -0.111 0.000 1.847 102 C HN 0.623 nan 8.230 nan 0.000 0.534 103 R N -1.467 119.145 120.500 0.185 0.000 2.072 103 R HA 0.045 4.385 4.340 -0.000 0.000 0.214 103 R C 2.077 178.610 176.300 0.388 0.000 1.168 103 R CA 1.256 57.566 56.100 0.351 0.000 1.020 103 R CB -0.430 30.082 30.300 0.353 0.000 0.914 103 R HN 0.518 nan 8.270 nan 0.000 0.449 104 W N 2.500 123.786 121.300 -0.023 0.000 2.325 104 W HA -0.185 4.475 4.660 0.000 0.000 0.299 104 W C 1.862 178.312 176.519 -0.116 0.000 1.215 104 W CA 1.342 58.653 57.345 -0.056 0.000 1.244 104 W CB -0.862 28.550 29.460 -0.080 0.000 1.140 104 W HN 0.344 nan 8.180 nan 0.000 0.523 105 E N -0.910 119.286 120.200 -0.007 0.000 2.233 105 E HA -0.266 4.084 4.350 -0.000 0.000 0.199 105 E C 1.421 177.857 176.600 -0.273 0.000 1.004 105 E CA 1.882 58.156 56.400 -0.210 0.000 0.819 105 E CB -0.969 28.514 29.700 -0.363 0.000 0.738 105 E HN 0.421 nan 8.360 nan 0.000 0.478 106 H N 0.268 119.385 119.070 0.078 0.000 2.553 106 H HA 0.127 4.683 4.556 -0.000 0.000 0.265 106 H C 1.645 176.984 175.328 0.018 0.000 0.964 106 H CA 1.173 57.245 56.048 0.039 0.000 1.156 106 H CB 0.894 30.676 29.762 0.034 0.000 1.411 106 H HN 0.293 nan 8.280 nan 0.000 0.558 107 V N -2.394 117.572 119.914 0.086 0.000 3.166 107 V HA 0.304 4.424 4.120 -0.000 0.000 0.332 107 V C 0.319 176.403 176.094 -0.017 0.000 1.434 107 V CA -0.384 61.928 62.300 0.018 0.000 1.121 107 V CB 0.124 31.928 31.823 -0.031 0.000 1.062 107 V HN 0.029 nan 8.190 nan 0.000 0.489 108 M N 3.045 122.649 119.600 0.006 0.000 2.180 108 M HA 0.612 5.092 4.480 -0.000 0.000 0.350 108 M C 0.478 176.776 176.300 -0.003 0.000 1.125 108 M CA -0.105 55.197 55.300 0.003 0.000 1.031 108 M CB 1.651 34.275 32.600 0.040 0.000 1.623 108 M HN 0.576 nan 8.290 nan 0.000 0.451 109 S N 2.557 118.251 115.700 -0.011 0.000 2.614 109 S HA 0.175 4.645 4.470 -0.000 0.000 0.265 109 S C 0.390 174.986 174.600 -0.007 0.000 1.303 109 S CA -0.446 57.748 58.200 -0.010 0.000 1.000 109 S CB 0.880 64.072 63.200 -0.015 0.000 0.935 109 S HN 0.782 nan 8.310 nan 0.000 0.551 110 D N 0.952 121.348 120.400 -0.007 0.000 2.144 110 D HA -0.016 4.624 4.640 -0.000 0.000 0.200 110 D C 1.816 178.113 176.300 -0.006 0.000 0.978 110 D CA 1.433 55.429 54.000 -0.006 0.000 0.833 110 D CB -0.264 40.533 40.800 -0.006 0.000 0.961 110 D HN 0.722 nan 8.370 nan 0.000 0.470 111 E N 0.005 120.202 120.200 -0.006 0.000 2.007 111 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 111 E C 2.294 178.891 176.600 -0.004 0.000 0.999 111 E CA 0.580 56.976 56.400 -0.005 0.000 0.811 111 E CB -0.521 29.174 29.700 -0.007 0.000 0.762 111 E HN 0.011 nan 8.360 nan 0.000 0.450 112 V N 1.403 121.314 119.914 -0.004 0.000 2.370 112 V HA -0.337 3.783 4.120 -0.000 0.000 0.252 112 V C 2.128 178.226 176.094 0.005 0.000 1.068 112 V CA 2.057 64.358 62.300 0.001 0.000 1.061 112 V CB -0.483 31.341 31.823 0.002 0.000 0.656 112 V HN 0.293 nan 8.190 nan 0.000 0.455 113 E N -0.419 119.782 120.200 0.002 0.000 2.038 113 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 113 E C 2.518 179.116 176.600 -0.003 0.000 1.000 113 E CA 1.443 57.842 56.400 -0.001 0.000 0.803 113 E CB -0.190 29.506 29.700 -0.006 0.000 0.750 113 E HN 0.554 nan 8.360 nan 0.000 0.448 114 R N 0.394 120.892 120.500 -0.003 0.000 2.096 114 R HA -0.121 4.219 4.340 -0.000 0.000 0.240 114 R C 2.429 178.728 176.300 -0.001 0.000 1.139 114 R CA 1.085 57.184 56.100 -0.003 0.000 0.952 114 R CB -0.295 30.003 30.300 -0.002 0.000 0.854 114 R HN 0.109 nan 8.270 nan 0.000 0.436 115 R N 0.794 121.294 120.500 -0.000 0.000 2.091 115 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 115 R C 2.399 178.701 176.300 0.002 0.000 1.136 115 R CA 1.131 57.232 56.100 0.001 0.000 0.959 115 R CB -0.613 29.689 30.300 0.002 0.000 0.856 115 R HN 0.316 nan 8.270 nan 0.000 0.437 116 L N 0.415 121.640 121.223 0.003 0.000 2.017 116 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 116 L C 2.553 179.421 176.870 -0.003 0.000 1.073 116 L CA 1.179 56.020 54.840 0.002 0.000 0.745 116 L CB -0.605 41.455 42.059 0.001 0.000 0.894 116 L HN -0.010 nan 8.230 nan 0.000 0.432 117 V N -0.021 119.890 119.914 -0.004 0.000 2.250 117 V HA -0.347 3.773 4.120 -0.000 0.000 0.250 117 V C 2.634 178.726 176.094 -0.003 0.000 1.060 117 V CA 1.792 64.089 62.300 -0.005 0.000 1.030 117 V CB -0.681 31.140 31.823 -0.004 0.000 0.643 117 V HN 0.430 nan 8.190 nan 0.000 0.445 118 K N 0.215 120.614 120.400 -0.001 0.000 1.978 118 K HA -0.131 4.189 4.320 -0.000 0.000 0.214 118 K C 2.109 178.710 176.600 -0.000 0.000 1.049 118 K CA 1.707 57.994 56.287 -0.000 0.000 0.939 118 K CB -1.078 31.422 32.500 0.000 0.000 0.721 118 K HN 0.465 nan 8.250 nan 0.000 0.441 119 V N 1.860 121.774 119.914 0.001 0.000 2.688 119 V HA -0.140 3.980 4.120 -0.000 0.000 0.256 119 V C 1.630 177.724 176.094 -0.000 0.000 1.084 119 V CA 0.946 63.247 62.300 0.002 0.000 1.103 119 V CB -0.654 31.171 31.823 0.004 0.000 0.688 119 V HN 0.140 nan 8.190 nan 0.000 0.480 120 L N -0.087 121.135 121.223 -0.003 0.000 2.357 120 L HA 0.453 4.793 4.340 -0.000 0.000 0.273 120 L C 1.415 178.282 176.870 -0.004 0.000 1.080 120 L CA 0.046 54.882 54.840 -0.006 0.000 0.803 120 L CB 1.097 43.149 42.059 -0.012 0.000 1.174 120 L HN 0.167 nan 8.230 nan 0.000 0.443 121 K N 2.823 123.221 120.400 -0.004 0.000 1.998 121 K HA -0.110 4.210 4.320 -0.000 0.000 0.224 121 K C 0.464 177.063 176.600 -0.002 0.000 1.006 121 K CA 1.577 57.863 56.287 -0.001 0.000 1.051 121 K CB -0.692 31.808 32.500 -0.000 0.000 0.803 121 K HN 0.871 nan 8.250 nan 0.000 0.450 122 D N -0.236 120.163 120.400 -0.001 0.000 2.193 122 D HA 0.290 4.930 4.640 -0.000 0.000 0.249 122 D C 0.172 176.470 176.300 -0.004 0.000 1.034 122 D CA 0.089 54.089 54.000 -0.001 0.000 0.902 122 D CB 1.809 42.610 40.800 0.002 0.000 1.182 122 D HN 0.518 nan 8.370 nan 0.000 0.436 123 V N -0.305 119.607 119.914 -0.004 0.000 2.838 123 V HA 0.192 4.312 4.120 -0.000 0.000 0.363 123 V C 1.178 177.270 176.094 -0.002 0.000 1.324 123 V CA -0.442 61.853 62.300 -0.008 0.000 1.220 123 V CB -0.088 31.729 31.823 -0.010 0.000 1.328 123 V HN 0.478 nan 8.190 nan 0.000 0.595 124 S N 1.891 117.593 115.700 0.003 0.000 2.345 124 S HA 0.136 4.606 4.470 -0.000 0.000 0.220 124 S C 1.012 175.620 174.600 0.013 0.000 1.031 124 S CA 1.468 59.673 58.200 0.009 0.000 0.996 124 S CB 0.012 63.219 63.200 0.011 0.000 0.882 124 S HN 0.898 nan 8.310 nan 0.000 0.445 125 R N 0.193 120.700 120.500 0.012 0.000 2.855 125 R HA 0.620 4.960 4.340 -0.000 0.000 0.266 125 R C -0.456 175.844 176.300 -0.000 0.000 1.034 125 R CA -0.743 55.367 56.100 0.017 0.000 0.944 125 R CB 1.077 31.396 30.300 0.033 0.000 1.219 125 R HN 0.206 nan 8.270 nan 0.000 0.474 126 S N -0.057 115.639 115.700 -0.006 0.000 2.624 126 S HA 0.188 4.658 4.470 -0.000 0.000 0.263 126 S C -1.761 172.822 174.600 -0.028 0.000 1.287 126 S CA -0.988 57.170 58.200 -0.070 0.000 0.990 126 S CB 0.750 63.883 63.200 -0.112 0.000 0.950 126 S HN 0.439 nan 8.310 nan 0.000 0.561 127 P HA 0.011 nan 4.420 nan 0.000 0.226 127 P C 0.228 177.803 177.300 0.457 0.000 1.146 127 P CA 0.934 64.095 63.100 0.101 0.000 0.773 127 P CB -0.099 31.625 31.700 0.041 0.000 0.772 128 F N -1.686 118.284 119.950 0.033 0.000 2.639 128 F HA 0.457 4.984 4.527 -0.000 0.000 0.300 128 F C 1.810 177.627 175.800 0.029 0.000 1.109 128 F CA -0.463 57.565 58.000 0.048 0.000 1.335 128 F CB -0.934 38.102 39.000 0.061 0.000 1.014 128 F HN 0.034 nan 8.300 nan 0.000 0.537 129 G N 0.815 109.729 108.800 0.191 0.000 2.179 129 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 129 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 129 G C 0.143 175.096 174.900 0.087 0.000 0.977 129 G CA -0.090 45.073 45.100 0.106 0.000 0.641 129 G HN 0.437 nan 8.290 nan 0.000 0.533 130 N N 2.880 121.642 118.700 0.103 0.000 2.442 130 N HA 0.454 5.194 4.740 -0.000 0.000 0.265 130 N C -2.338 173.212 175.510 0.066 0.000 1.138 130 N CA -0.999 52.104 53.050 0.088 0.000 0.956 130 N CB 1.145 39.699 38.487 0.111 0.000 1.067 130 N HN 0.156 nan 8.380 nan 0.000 0.474 131 P HA -0.035 nan 4.420 nan 0.000 0.261 131 P C -0.211 177.126 177.300 0.062 0.000 1.203 131 P CA 0.341 63.474 63.100 0.055 0.000 0.767 131 P CB 0.408 32.142 31.700 0.055 0.000 0.785 132 I N 6.527 127.119 120.570 0.037 0.000 2.578 132 I HA 0.059 4.229 4.170 -0.000 0.000 0.286 132 I C -1.314 174.822 176.117 0.032 0.000 1.126 132 I CA -1.412 59.903 61.300 0.024 0.000 1.380 132 I CB 0.099 38.099 38.000 0.001 0.000 1.408 132 I HN 0.207 nan 8.210 nan 0.000 0.532 133 P HA 0.183 nan 4.420 nan 0.000 0.284 133 P C 0.633 177.944 177.300 0.018 0.000 1.292 133 P CA -0.209 62.922 63.100 0.052 0.000 0.800 133 P CB 0.636 32.404 31.700 0.113 0.000 1.188 134 G N -0.202 108.617 108.800 0.031 0.000 2.439 134 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.305 134 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.305 134 G C 0.770 175.673 174.900 0.006 0.000 0.966 134 G CA 0.675 45.785 45.100 0.016 0.000 0.890 134 G HN 0.464 nan 8.290 nan 0.000 0.513 135 L N -1.167 120.061 121.223 0.008 0.000 2.217 135 L HA 0.064 4.404 4.340 -0.000 0.000 0.211 135 L C 3.031 179.904 176.870 0.006 0.000 1.107 135 L CA 1.692 56.534 54.840 0.004 0.000 0.783 135 L CB -0.656 41.406 42.059 0.005 0.000 0.919 135 L HN 0.473 nan 8.230 nan 0.000 0.442 136 D N 0.290 120.697 120.400 0.010 0.000 2.092 136 D HA -0.269 4.371 4.640 -0.000 0.000 0.193 136 D C 2.129 178.434 176.300 0.008 0.000 0.994 136 D CA 1.942 55.948 54.000 0.010 0.000 0.828 136 D CB -0.616 40.192 40.800 0.014 0.000 0.963 136 D HN 0.520 nan 8.370 nan 0.000 0.450 137 E N -0.325 119.880 120.200 0.009 0.000 2.160 137 E HA 0.010 4.360 4.350 -0.000 0.000 0.195 137 E C 2.052 178.654 176.600 0.003 0.000 0.991 137 E CA 1.242 57.647 56.400 0.007 0.000 0.810 137 E CB -0.858 28.846 29.700 0.008 0.000 0.742 137 E HN 0.513 nan 8.360 nan 0.000 0.466 138 L N 0.132 121.356 121.223 0.001 0.000 2.351 138 L HA 0.052 4.392 4.340 -0.000 0.000 0.220 138 L C 2.042 178.911 176.870 -0.000 0.000 1.127 138 L CA 1.885 56.724 54.840 -0.002 0.000 0.786 138 L CB -0.734 41.323 42.059 -0.003 0.000 0.914 138 L HN 0.710 nan 8.230 nan 0.000 0.443 139 G N -2.980 105.821 108.800 0.001 0.000 2.147 139 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.244 139 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.244 139 G C 0.135 175.036 174.900 0.001 0.000 1.005 139 G CA 0.648 45.749 45.100 0.002 0.000 0.713 139 G HN 0.996 nan 8.290 nan 0.000 0.515 167 Q N -0.177 119.615 119.800 -0.014 0.000 2.386 167 Q HA 0.751 5.091 4.340 -0.000 0.000 0.274 167 Q C -1.777 174.209 176.000 -0.023 0.000 1.011 167 Q CA -0.536 55.273 55.803 0.009 0.000 0.867 167 Q CB 2.183 30.943 28.738 0.037 0.000 1.409 167 Q HN 0.658 nan 8.270 nan 0.000 0.395 168 I N 2.647 123.216 120.570 -0.001 0.000 2.307 168 I HA 0.257 4.427 4.170 -0.000 0.000 0.287 168 I C -0.074 176.081 176.117 0.063 0.000 1.054 168 I CA -0.651 60.616 61.300 -0.055 0.000 1.218 168 I CB 0.762 38.699 38.000 -0.105 0.000 1.398 168 I HN 0.710 nan 8.210 nan 0.000 0.475 169 N N 4.461 123.184 118.700 0.038 0.000 2.236 169 N HA -0.125 4.615 4.740 -0.000 0.000 0.238 169 N C 1.242 176.809 175.510 0.095 0.000 1.244 169 N CA 0.214 53.298 53.050 0.056 0.000 0.848 169 N CB 0.716 39.197 38.487 -0.009 0.000 1.094 169 N HN 0.512 nan 8.380 nan 0.000 0.448 170 E N 1.214 121.456 120.200 0.070 0.000 2.160 170 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 170 E C 1.614 178.172 176.600 -0.071 0.000 0.991 170 E CA 0.809 57.222 56.400 0.022 0.000 0.810 170 E CB -0.064 29.661 29.700 0.042 0.000 0.742 170 E HN 0.586 nan 8.360 nan 0.000 0.466 171 I N 0.154 120.718 120.570 -0.010 0.000 2.394 171 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 171 I C 2.001 178.106 176.117 -0.019 0.000 1.136 171 I CA 0.807 62.095 61.300 -0.020 0.000 1.425 171 I CB -0.500 37.502 38.000 0.003 0.000 1.079 171 I HN -0.001 nan 8.210 nan 0.000 0.425 172 F N 1.795 121.695 119.950 -0.084 0.000 2.187 172 F HA -0.190 4.337 4.527 -0.000 0.000 0.295 172 F C 2.529 178.246 175.800 -0.139 0.000 1.091 172 F CA 1.233 59.208 58.000 -0.042 0.000 1.308 172 F CB -0.216 38.798 39.000 0.023 0.000 1.030 172 F HN 0.158 nan 8.300 nan 0.000 0.487 173 Q N -0.434 119.348 119.800 -0.029 0.000 2.248 173 Q HA -0.187 4.153 4.340 -0.000 0.000 0.208 173 Q C 2.079 177.766 176.000 -0.521 0.000 0.984 173 Q CA 1.810 57.335 55.803 -0.462 0.000 0.875 173 Q CB -0.632 27.918 28.738 -0.314 0.000 0.910 173 Q HN 0.375 nan 8.270 nan 0.000 0.433 174 V N 0.521 120.217 119.914 -0.363 0.000 2.535 174 V HA -0.100 4.020 4.120 -0.000 0.000 0.246 174 V C 1.149 177.166 176.094 -0.128 0.000 1.045 174 V CA 0.853 63.045 62.300 -0.180 0.000 1.058 174 V CB -0.371 31.404 31.823 -0.081 0.000 0.689 174 V HN 0.213 nan 8.190 nan 0.000 0.461 175 E N 2.259 122.351 120.200 -0.180 0.000 1.855 175 E HA -0.039 4.311 4.350 -0.000 0.000 0.259 175 E C 1.368 177.930 176.600 -0.063 0.000 1.229 175 E CA 0.528 56.818 56.400 -0.184 0.000 1.042 175 E CB -0.376 29.074 29.700 -0.418 0.000 1.079 175 E HN 0.690 nan 8.360 nan 0.000 0.434 176 T N 0.334 114.884 114.554 -0.007 0.000 2.555 176 T HA -0.315 4.035 4.350 -0.000 0.000 0.264 176 T C 1.811 176.580 174.700 0.115 0.000 1.083 176 T CA 1.963 64.112 62.100 0.081 0.000 1.179 176 T CB -1.244 67.658 68.868 0.058 0.000 0.863 176 T HN 0.486 nan 8.240 nan 0.000 0.412 177 D N 1.366 121.794 120.400 0.046 0.000 2.127 177 D HA -0.247 4.393 4.640 -0.000 0.000 0.190 177 D C 2.117 178.439 176.300 0.037 0.000 1.000 177 D CA 2.044 56.065 54.000 0.035 0.000 0.839 177 D CB -1.098 39.706 40.800 0.006 0.000 0.955 177 D HN 0.699 nan 8.370 nan 0.000 0.446 178 Q N -1.539 118.257 119.800 -0.008 0.000 2.224 178 Q HA 0.011 4.351 4.340 -0.000 0.000 0.203 178 Q C 1.726 177.802 176.000 0.127 0.000 0.970 178 Q CA 1.424 57.218 55.803 -0.015 0.000 0.865 178 Q CB -0.379 28.254 28.738 -0.175 0.000 0.922 178 Q HN 0.694 nan 8.270 nan 0.000 0.445 179 F N 0.271 120.229 119.950 0.012 0.000 2.234 179 F HA -0.022 4.505 4.527 -0.000 0.000 0.296 179 F C 2.083 177.945 175.800 0.105 0.000 1.089 179 F CA 1.711 59.842 58.000 0.220 0.000 1.343 179 F CB -0.458 38.624 39.000 0.137 0.000 1.040 179 F HN 0.216 nan 8.300 nan 0.000 0.498 180 T N -2.099 112.510 114.554 0.092 0.000 2.995 180 T HA -0.061 4.289 4.350 -0.000 0.000 0.269 180 T C 1.944 176.589 174.700 -0.091 0.000 1.091 180 T CA 1.253 63.331 62.100 -0.036 0.000 1.128 180 T CB -1.006 67.907 68.868 0.074 0.000 0.891 180 T HN 0.441 nan 8.240 nan 0.000 0.492 181 Q N 1.066 120.842 119.800 -0.039 0.000 2.230 181 Q HA 0.336 4.676 4.340 -0.000 0.000 0.202 181 Q C 2.334 178.289 176.000 -0.076 0.000 0.963 181 Q CA 1.052 56.834 55.803 -0.033 0.000 0.866 181 Q CB -0.698 28.045 28.738 0.009 0.000 0.931 181 Q HN 0.564 nan 8.270 nan 0.000 0.452 182 L N 0.035 121.185 121.223 -0.123 0.000 2.179 182 L HA 0.075 4.415 4.340 -0.000 0.000 0.208 182 L C 2.729 179.401 176.870 -0.330 0.000 1.096 182 L CA 1.791 56.508 54.840 -0.206 0.000 0.779 182 L CB -0.886 41.041 42.059 -0.221 0.000 0.922 182 L HN 0.524 nan 8.230 nan 0.000 0.443 183 L N -0.814 120.151 121.223 -0.430 0.000 2.270 183 L HA 0.017 4.357 4.340 -0.000 0.000 0.210 183 L C 2.336 179.090 176.870 -0.193 0.000 1.104 183 L CA 1.885 56.503 54.840 -0.371 0.000 0.804 183 L CB -2.223 39.589 42.059 -0.412 0.000 0.937 183 L HN 0.487 nan 8.230 nan 0.000 0.450 184 D N -0.626 119.686 120.400 -0.147 0.000 2.378 184 D HA 0.294 4.934 4.640 -0.000 0.000 0.222 184 D C 1.906 178.158 176.300 -0.081 0.000 0.980 184 D CA 1.234 55.181 54.000 -0.088 0.000 0.907 184 D CB -0.141 40.623 40.800 -0.061 0.000 0.899 184 D HN 0.923 nan 8.370 nan 0.000 0.527 185 A N -1.202 121.556 122.820 -0.103 0.000 2.348 185 A HA 0.488 4.808 4.320 -0.000 0.000 0.224 185 A C 1.351 178.880 177.584 -0.091 0.000 1.227 185 A CA 1.572 53.557 52.037 -0.086 0.000 0.885 185 A CB -0.669 18.278 19.000 -0.088 0.000 0.933 185 A HN 1.368 nan 8.150 nan 0.000 0.506 186 D N 0.001 120.338 120.400 -0.106 0.000 2.848 186 D HA -0.091 4.549 4.640 -0.000 0.000 0.245 186 D C -0.313 175.924 176.300 -0.105 0.000 1.122 186 D CA 1.081 55.024 54.000 -0.095 0.000 0.769 186 D CB -2.422 38.340 40.800 -0.064 0.000 1.025 186 D HN 0.413 nan 8.370 nan 0.000 0.423 187 I N -0.906 119.574 120.570 -0.149 0.000 2.382 187 I HA 0.807 4.977 4.170 -0.000 0.000 0.286 187 I C 0.890 176.916 176.117 -0.152 0.000 1.002 187 I CA -0.740 60.469 61.300 -0.151 0.000 1.135 187 I CB 0.329 38.215 38.000 -0.191 0.000 1.288 187 I HN 0.831 nan 8.210 nan 0.000 0.448 188 R N 4.409 124.851 120.500 -0.097 0.000 2.875 188 R HA 0.966 5.306 4.340 -0.000 0.000 0.251 188 R C 0.065 176.338 176.300 -0.046 0.000 1.123 188 R CA -0.003 56.059 56.100 -0.063 0.000 1.064 188 R CB 0.229 30.513 30.300 -0.027 0.000 1.205 188 R HN 0.612 nan 8.270 nan 0.000 0.503 212 E N 0.873 121.089 120.200 0.025 0.000 2.129 212 E HA 0.736 5.086 4.350 -0.000 0.000 0.268 212 E C -0.827 175.811 176.600 0.063 0.000 0.900 212 E CA -0.177 56.244 56.400 0.035 0.000 0.755 212 E CB 1.087 30.801 29.700 0.024 0.000 1.117 212 E HN 1.931 nan 8.360 nan 0.000 0.410 213 L N 0.296 121.571 121.223 0.086 0.000 2.322 213 L HA 0.669 5.009 4.340 -0.000 0.000 0.279 213 L C 0.426 177.354 176.870 0.097 0.000 1.036 213 L CA -1.129 53.794 54.840 0.138 0.000 0.807 213 L CB 0.833 43.030 42.059 0.229 0.000 1.226 213 L HN 0.540 nan 8.230 nan 0.000 0.433 214 L N 0.523 121.792 121.223 0.076 0.000 2.559 214 L HA 0.064 4.404 4.340 -0.000 0.000 0.282 214 L C 1.646 178.551 176.870 0.059 0.000 1.232 214 L CA 0.837 55.703 54.840 0.043 0.000 0.885 214 L CB -0.305 41.761 42.059 0.011 0.000 1.131 214 L HN 0.971 nan 8.230 nan 0.000 0.498 215 D N 2.095 122.516 120.400 0.036 0.000 2.203 215 D HA -0.223 4.417 4.640 -0.000 0.000 0.199 215 D C 1.709 178.028 176.300 0.032 0.000 0.997 215 D CA 2.026 56.044 54.000 0.030 0.000 0.863 215 D CB -0.696 40.108 40.800 0.006 0.000 0.928 215 D HN 0.926 nan 8.370 nan 0.000 0.458 216 D N -0.337 120.081 120.400 0.029 0.000 2.149 216 D HA 0.196 4.836 4.640 -0.000 0.000 0.201 216 D C 2.118 178.512 176.300 0.157 0.000 0.972 216 D CA 0.872 54.891 54.000 0.032 0.000 0.835 216 D CB -0.426 40.383 40.800 0.016 0.000 0.966 216 D HN 0.502 nan 8.370 nan 0.000 0.476 217 L N -0.179 121.136 121.223 0.153 0.000 2.599 217 L HA 0.249 4.589 4.340 -0.000 0.000 0.230 217 L C 3.026 180.081 176.870 0.308 0.000 1.141 217 L CA 0.461 55.443 54.840 0.236 0.000 0.877 217 L CB -0.052 42.096 42.059 0.150 0.000 1.009 217 L HN 0.370 nan 8.230 nan 0.000 0.447 218 A N 0.720 123.690 122.820 0.251 0.000 1.851 218 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 218 A C 2.026 179.746 177.584 0.227 0.000 1.195 218 A CA 1.870 54.025 52.037 0.196 0.000 0.622 218 A CB -0.823 18.251 19.000 0.123 0.000 0.831 218 A HN 0.636 nan 8.150 nan 0.000 0.444 219 H N -0.140 118.961 119.070 0.053 0.000 2.574 219 H HA 0.119 4.675 4.556 -0.000 0.000 0.277 219 H C 1.016 176.376 175.328 0.054 0.000 1.058 219 H CA 1.267 57.338 56.048 0.039 0.000 1.171 219 H CB -1.384 28.394 29.762 0.026 0.000 1.304 219 H HN 0.326 nan 8.280 nan 0.000 0.620 220 T N 0.813 115.334 114.554 -0.055 0.000 2.939 220 T HA 0.187 4.537 4.350 -0.000 0.000 0.254 220 T C 1.157 175.825 174.700 -0.052 0.000 1.041 220 T CA 0.441 62.490 62.100 -0.085 0.000 1.142 220 T CB 0.262 69.261 68.868 0.218 0.000 0.874 220 T HN 0.292 nan 8.240 nan 0.000 0.452 221 I N 2.442 122.980 120.570 -0.054 0.000 2.287 221 I HA 0.486 4.656 4.170 -0.000 0.000 0.290 221 I C 0.751 176.829 176.117 -0.064 0.000 1.069 221 I CA -0.783 60.450 61.300 -0.112 0.000 1.237 221 I CB 0.489 38.366 38.000 -0.205 0.000 1.418 221 I HN 0.086 nan 8.210 nan 0.000 0.481 222 R N 0.000 120.470 120.500 -0.050 0.000 2.786 222 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 222 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 222 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 222 R HN 0.000 nan 8.270 nan 0.000 0.535