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 2c5h_1_B DATA FIRST_RESID 8 DATA SEQUENCE RPIIAFMSDL GTTDDSVAQC KGLMYSICPD VTVVDVCHSM TPWDVEEGAR DATA SEQUENCE YIVDLPRFFP EGTVFATTTY PATGTTTRSV AVRIKQAAKG GARGQWAGSG DATA SEQUENCE AGFERAEGSY IYIAPNNGLL TTVLEEHGYL EAYEVTSPKV IPEQPEPTFY DATA SEQUENCE SREMVAIPSA HLAAGFPLSE VGRPLEDHEI VRFNRPAVEQ DGEALVGVVS DATA SEQUENCE AIDHPFGNVW TNIHRTDLEK AGIGYGARLR LTLDGVLPFE APLTPTFADA DATA SEQUENCE GEIGNIAIYL NSRGYLSIAR NAASLAYPYH LKEGMSARVE A 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.296 176.300 -0.007 0.000 0.893 8 R CA 0.000 56.101 56.100 0.002 0.000 0.921 8 R CB 0.000 30.306 30.300 0.010 0.000 0.687 9 P HA 0.593 nan 4.420 nan 0.000 0.282 9 P C -0.270 177.004 177.300 -0.043 0.000 1.287 9 P CA -0.609 62.467 63.100 -0.040 0.000 0.792 9 P CB 1.271 32.936 31.700 -0.058 0.000 1.163 10 I N 0.106 120.642 120.570 -0.057 0.000 2.534 10 I HA 0.364 4.574 4.170 0.066 0.000 0.288 10 I C -0.297 175.742 176.117 -0.131 0.000 1.077 10 I CA -0.693 60.581 61.300 -0.043 0.000 1.051 10 I CB 1.945 39.984 38.000 0.066 0.000 1.234 10 I HN 0.135 nan 8.210 nan 0.000 0.425 11 I N 5.409 125.898 120.570 -0.135 0.000 2.330 11 I HA 0.479 4.688 4.170 0.066 0.000 0.289 11 I C 0.339 176.400 176.117 -0.092 0.000 1.001 11 I CA -0.400 60.795 61.300 -0.175 0.000 1.193 11 I CB 1.657 39.536 38.000 -0.201 0.000 1.345 11 I HN 0.606 nan 8.210 nan 0.000 0.461 12 A N 7.226 129.947 122.820 -0.166 0.000 2.260 12 A HA 0.576 4.936 4.320 0.066 0.000 0.308 12 A C -0.988 176.705 177.584 0.182 0.000 1.254 12 A CA -0.228 51.797 52.037 -0.020 0.000 0.874 12 A CB 0.369 19.211 19.000 -0.263 0.000 1.153 12 A HN 0.523 nan 8.150 nan 0.000 0.527 13 F N 4.066 124.038 119.950 0.036 0.000 2.444 13 F HA 0.690 5.257 4.527 0.066 0.000 0.342 13 F C -0.460 175.334 175.800 -0.009 0.000 1.121 13 F CA -1.645 56.399 58.000 0.074 0.000 0.997 13 F CB 1.759 40.859 39.000 0.167 0.000 1.130 13 F HN 0.484 nan 8.300 nan 0.000 0.454 14 M N 6.274 125.785 119.600 -0.150 0.000 2.267 14 M HA 0.504 5.024 4.480 0.066 0.000 0.289 14 M C -1.409 174.715 176.300 -0.292 0.000 1.043 14 M CA 0.011 55.120 55.300 -0.317 0.000 0.928 14 M CB 1.639 34.214 32.600 -0.041 0.000 1.613 14 M HN 0.818 nan 8.290 nan 0.000 0.450 15 S N 2.463 117.978 115.700 -0.308 0.000 2.727 15 S HA 0.599 5.109 4.470 0.066 0.000 0.278 15 S C -0.756 173.830 174.600 -0.023 0.000 1.186 15 S CA -0.435 57.711 58.200 -0.090 0.000 0.836 15 S CB 1.629 64.770 63.200 -0.098 0.000 1.186 15 S HN 0.672 nan 8.310 nan 0.000 0.499 16 D N -0.082 120.319 120.400 0.002 0.000 2.462 16 D HA 0.231 4.910 4.640 0.066 0.000 0.221 16 D C 1.100 177.369 176.300 -0.053 0.000 1.173 16 D CA -0.321 53.645 54.000 -0.057 0.000 0.831 16 D CB -0.572 40.137 40.800 -0.152 0.000 1.001 16 D HN 0.449 nan 8.370 nan 0.000 0.499 17 L N 0.148 121.378 121.223 0.012 0.000 2.551 17 L HA 0.246 4.625 4.340 0.066 0.000 0.228 17 L C 1.400 178.244 176.870 -0.042 0.000 1.153 17 L CA 0.541 55.376 54.840 -0.008 0.000 0.851 17 L CB -0.851 41.238 42.059 0.050 0.000 0.959 17 L HN 0.351 nan 8.230 nan 0.000 0.451 18 G N 0.348 109.134 108.800 -0.024 0.000 2.782 18 G HA2 -0.276 3.724 3.960 0.066 0.000 0.228 18 G HA3 -0.276 3.724 3.960 0.066 0.000 0.228 18 G C 0.289 175.168 174.900 -0.034 0.000 1.372 18 G CA -0.115 44.965 45.100 -0.034 0.000 0.862 18 G HN 0.259 nan 8.290 nan 0.000 0.547 19 T N -3.917 110.618 114.554 -0.032 0.000 3.288 19 T HA 0.497 4.887 4.350 0.066 0.000 0.293 19 T C 1.453 176.135 174.700 -0.030 0.000 1.008 19 T CA 1.232 63.315 62.100 -0.029 0.000 0.929 19 T CB 0.052 68.912 68.868 -0.013 0.000 1.152 19 T HN 1.584 nan 8.240 nan 0.000 0.517 20 T N -1.208 113.326 114.554 -0.034 0.000 3.000 20 T HA 0.240 4.630 4.350 0.066 0.000 0.248 20 T C 0.417 175.103 174.700 -0.023 0.000 1.034 20 T CA 0.326 62.408 62.100 -0.030 0.000 1.060 20 T CB 0.050 68.897 68.868 -0.035 0.000 0.983 20 T HN 0.583 nan 8.240 nan 0.000 0.482 21 D N 1.471 121.857 120.400 -0.022 0.000 2.712 21 D HA 0.249 4.929 4.640 0.066 0.000 0.252 21 D C -0.032 176.272 176.300 0.006 0.000 1.123 21 D CA -0.663 53.331 54.000 -0.010 0.000 1.109 21 D CB 0.244 41.035 40.800 -0.016 0.000 1.313 21 D HN 0.066 nan 8.370 nan 0.000 0.629 22 D N -0.984 119.433 120.400 0.028 0.000 2.328 22 D HA -0.001 4.678 4.640 0.066 0.000 0.226 22 D C 0.887 177.254 176.300 0.111 0.000 1.066 22 D CA -0.035 53.999 54.000 0.056 0.000 0.861 22 D CB -0.134 40.700 40.800 0.057 0.000 0.912 22 D HN 0.173 nan 8.370 nan 0.000 0.521 23 S N 0.481 116.249 115.700 0.114 0.000 2.369 23 S HA -0.172 4.337 4.470 0.066 0.000 0.225 23 S C 2.236 177.027 174.600 0.318 0.000 1.043 23 S CA 1.367 59.719 58.200 0.253 0.000 1.074 23 S CB -0.450 62.796 63.200 0.077 0.000 0.962 23 S HN 0.234 nan 8.310 nan 0.000 0.433 24 V N 2.100 122.100 119.914 0.143 0.000 2.287 24 V HA -0.232 3.927 4.120 0.066 0.000 0.248 24 V C 2.679 178.875 176.094 0.171 0.000 1.053 24 V CA 1.808 64.183 62.300 0.125 0.000 1.027 24 V CB -1.324 30.373 31.823 -0.211 0.000 0.646 24 V HN 0.574 nan 8.190 nan 0.000 0.447 25 A N -1.073 121.813 122.820 0.110 0.000 1.933 25 A HA -0.286 4.074 4.320 0.066 0.000 0.218 25 A C 2.179 179.817 177.584 0.090 0.000 1.175 25 A CA 1.922 54.017 52.037 0.097 0.000 0.628 25 A CB -0.489 18.549 19.000 0.065 0.000 0.814 25 A HN 0.638 nan 8.150 nan 0.000 0.444 26 Q N -0.809 119.054 119.800 0.105 0.000 2.030 26 Q HA -0.231 4.149 4.340 0.066 0.000 0.204 26 Q C 2.373 178.363 176.000 -0.017 0.000 0.986 26 Q CA 1.985 57.823 55.803 0.059 0.000 0.843 26 Q CB -0.533 28.270 28.738 0.109 0.000 0.904 26 Q HN 0.790 nan 8.270 nan 0.000 0.420 27 C N 0.721 120.014 119.300 -0.012 0.000 2.413 27 C HA -0.146 4.354 4.460 0.066 0.000 0.276 27 C C 2.455 177.364 174.990 -0.134 0.000 1.236 27 C CA 0.681 59.623 59.018 -0.126 0.000 1.735 27 C CB -0.802 26.878 27.740 -0.100 0.000 2.031 27 C HN 0.476 nan 8.230 nan 0.000 0.474 28 K N 0.623 121.018 120.400 -0.009 0.000 2.044 28 K HA -0.131 4.229 4.320 0.066 0.000 0.210 28 K C 2.279 178.992 176.600 0.188 0.000 1.049 28 K CA 1.801 58.139 56.287 0.085 0.000 0.927 28 K CB -0.671 31.971 32.500 0.236 0.000 0.713 28 K HN 0.619 nan 8.250 nan 0.000 0.443 29 G N 1.572 110.448 108.800 0.126 0.000 2.491 29 G HA2 -0.267 3.732 3.960 0.066 0.000 0.218 29 G HA3 -0.267 3.732 3.960 0.066 0.000 0.218 29 G C 1.501 176.435 174.900 0.057 0.000 1.180 29 G CA 0.872 46.035 45.100 0.106 0.000 0.774 29 G HN 0.133 nan 8.290 nan 0.000 0.562 30 L N -0.384 120.818 121.223 -0.035 0.000 2.083 30 L HA -0.075 4.305 4.340 0.066 0.000 0.209 30 L C 3.109 179.892 176.870 -0.145 0.000 1.083 30 L CA 1.057 55.837 54.840 -0.100 0.000 0.752 30 L CB -0.322 41.645 42.059 -0.153 0.000 0.899 30 L HN 0.250 nan 8.230 nan 0.000 0.433 31 M N -1.623 117.862 119.600 -0.192 0.000 2.080 31 M HA -0.253 4.267 4.480 0.066 0.000 0.260 31 M C 2.284 178.402 176.300 -0.303 0.000 1.068 31 M CA 2.077 57.186 55.300 -0.319 0.000 1.109 31 M CB -0.465 31.861 32.600 -0.457 0.000 1.342 31 M HN 0.102 nan 8.290 nan 0.000 0.405 32 Y N -0.485 119.752 120.300 -0.105 0.000 2.242 32 Y HA -0.138 4.452 4.550 0.068 0.000 0.291 32 Y C 2.742 178.594 175.900 -0.080 0.000 1.137 32 Y CA 1.353 59.407 58.100 -0.077 0.000 1.181 32 Y CB -0.685 37.743 38.460 -0.052 0.000 0.989 32 Y HN 0.204 nan 8.280 nan 0.000 0.527 33 S N 0.028 115.760 115.700 0.054 0.000 2.382 33 S HA -0.154 4.355 4.470 0.066 0.000 0.228 33 S C 1.943 176.504 174.600 -0.066 0.000 1.027 33 S CA 1.500 59.695 58.200 -0.007 0.000 0.991 33 S CB -0.379 62.806 63.200 -0.025 0.000 0.823 33 S HN 0.374 nan 8.310 nan 0.000 0.469 34 I N -0.577 119.907 120.570 -0.143 0.000 2.494 34 I HA 0.053 4.262 4.170 0.066 0.000 0.250 34 I C 0.946 176.962 176.117 -0.169 0.000 1.112 34 I CA 0.517 61.681 61.300 -0.226 0.000 1.438 34 I CB 0.243 37.967 38.000 -0.460 0.000 1.111 34 I HN 0.249 nan 8.210 nan 0.000 0.431 35 C N 2.414 121.619 119.300 -0.159 0.000 3.003 35 C HA 0.385 4.885 4.460 0.066 0.000 0.241 35 C C -1.169 173.779 174.990 -0.071 0.000 1.224 35 C CA -1.890 57.057 59.018 -0.118 0.000 1.560 35 C CB -0.619 27.024 27.740 -0.162 0.000 1.768 35 C HN 0.122 nan 8.230 nan 0.000 0.440 36 P HA -0.168 nan 4.420 nan 0.000 0.220 36 P C 0.929 178.275 177.300 0.076 0.000 1.155 36 P CA 1.762 64.890 63.100 0.047 0.000 0.880 36 P CB 0.131 31.848 31.700 0.028 0.000 0.790 37 D N -1.161 119.256 120.400 0.027 0.000 2.324 37 D HA 0.025 4.705 4.640 0.066 0.000 0.235 37 D C 0.370 176.679 176.300 0.015 0.000 1.095 37 D CA 0.071 54.090 54.000 0.032 0.000 0.871 37 D CB -0.074 40.733 40.800 0.012 0.000 0.906 37 D HN 0.024 nan 8.370 nan 0.000 0.522 38 V N 0.891 120.781 119.914 -0.041 0.000 2.740 38 V HA 0.029 4.189 4.120 0.066 0.000 0.303 38 V C 0.188 176.247 176.094 -0.059 0.000 1.054 38 V CA 0.479 62.697 62.300 -0.135 0.000 1.106 38 V CB 1.449 33.064 31.823 -0.347 0.000 0.957 38 V HN -0.028 nan 8.190 nan 0.000 0.486 39 T N 6.142 120.678 114.554 -0.030 0.000 2.758 39 T HA 0.436 4.825 4.350 0.066 0.000 0.285 39 T C -0.471 174.229 174.700 -0.000 0.000 0.981 39 T CA -0.237 61.890 62.100 0.045 0.000 0.965 39 T CB 1.257 70.180 68.868 0.091 0.000 0.927 39 T HN 0.514 nan 8.240 nan 0.000 0.448 40 V N 5.007 124.933 119.914 0.021 0.000 2.406 40 V HA 0.318 4.478 4.120 0.066 0.000 0.272 40 V C 0.082 176.278 176.094 0.170 0.000 1.043 40 V CA -0.579 61.745 62.300 0.040 0.000 0.915 40 V CB 1.353 33.179 31.823 0.005 0.000 0.988 40 V HN 0.651 nan 8.190 nan 0.000 0.466 41 V N 4.705 124.739 119.914 0.200 0.000 2.347 41 V HA 0.309 4.469 4.120 0.066 0.000 0.280 41 V C -0.022 176.238 176.094 0.278 0.000 1.021 41 V CA -0.875 61.588 62.300 0.272 0.000 0.847 41 V CB 1.474 33.554 31.823 0.427 0.000 0.990 41 V HN 0.788 nan 8.190 nan 0.000 0.444 42 D N 3.867 124.423 120.400 0.260 0.000 2.417 42 D HA 0.135 4.815 4.640 0.066 0.000 0.250 42 D C 0.854 177.210 176.300 0.093 0.000 1.166 42 D CA 0.082 54.208 54.000 0.210 0.000 0.881 42 D CB 2.357 43.295 40.800 0.231 0.000 1.164 42 D HN 0.241 nan 8.370 nan 0.000 0.467 43 V N 1.980 121.869 119.914 -0.042 0.000 2.278 43 V HA -0.017 4.143 4.120 0.066 0.000 0.238 43 V C 0.971 176.968 176.094 -0.161 0.000 1.039 43 V CA 1.040 63.317 62.300 -0.039 0.000 1.017 43 V CB -0.039 31.763 31.823 -0.035 0.000 0.657 43 V HN 0.928 nan 8.190 nan 0.000 0.462 44 C N -1.726 117.356 119.300 -0.364 0.000 3.275 44 C HA 0.485 4.985 4.460 0.066 0.000 0.345 44 C C -0.254 174.380 174.990 -0.593 0.000 1.257 44 C CA -0.739 58.049 59.018 -0.383 0.000 1.203 44 C CB 0.576 28.133 27.740 -0.306 0.000 1.492 44 C HN 0.557 nan 8.230 nan 0.000 0.484 45 H N 1.265 120.256 119.070 -0.130 0.000 2.649 45 H HA 0.272 4.868 4.556 0.066 0.000 0.258 45 H C 0.883 176.144 175.328 -0.112 0.000 1.165 45 H CA 0.809 56.770 56.048 -0.146 0.000 1.006 45 H CB 0.713 30.383 29.762 -0.154 0.000 1.743 45 H HN 0.887 nan 8.280 nan 0.000 0.609 46 S N 0.385 116.063 115.700 -0.035 0.000 2.835 46 S HA 0.183 4.692 4.470 0.066 0.000 0.248 46 S C 0.551 175.130 174.600 -0.034 0.000 1.070 46 S CA -0.809 57.361 58.200 -0.051 0.000 1.090 46 S CB -0.407 62.751 63.200 -0.071 0.000 0.978 46 S HN 0.295 nan 8.310 nan 0.000 0.510 47 M N 0.416 120.035 119.600 0.033 0.000 2.232 47 M HA 0.379 4.899 4.480 0.066 0.000 0.321 47 M C -0.081 176.197 176.300 -0.037 0.000 1.101 47 M CA 0.124 55.504 55.300 0.134 0.000 1.181 47 M CB -0.474 32.236 32.600 0.182 0.000 1.432 47 M HN 0.006 nan 8.290 nan 0.000 0.457 48 T N 3.131 117.657 114.554 -0.047 0.000 2.829 48 T HA 0.190 4.580 4.350 0.066 0.000 0.293 48 T C -2.259 172.285 174.700 -0.260 0.000 0.970 48 T CA -0.396 61.621 62.100 -0.139 0.000 1.168 48 T CB -0.393 68.425 68.868 -0.083 0.000 0.911 48 T HN 0.507 nan 8.240 nan 0.000 0.535 49 P HA -0.139 nan 4.420 nan 0.000 0.263 49 P C 0.473 177.341 177.300 -0.720 0.000 1.168 49 P CA 0.394 62.874 63.100 -1.034 0.000 0.759 49 P CB 0.123 30.633 31.700 -1.983 0.000 0.782 50 W N -0.105 121.195 121.300 -0.000 0.000 2.612 50 W HA -0.208 4.491 4.660 0.065 0.000 0.266 50 W C 0.072 176.558 176.519 -0.056 0.000 1.034 50 W CA 0.461 57.797 57.345 -0.015 0.000 0.531 50 W CB -2.225 27.230 29.460 -0.008 0.000 2.052 50 W HN 0.375 nan 8.180 nan 0.000 1.427 51 D N 1.999 122.416 120.400 0.027 0.000 2.517 51 D HA 0.318 4.998 4.640 0.066 0.000 0.220 51 D C 1.475 177.694 176.300 -0.135 0.000 1.158 51 D CA 0.646 54.612 54.000 -0.056 0.000 0.992 51 D CB 0.511 41.261 40.800 -0.083 0.000 1.058 51 D HN -0.025 nan 8.370 nan 0.000 0.516 52 V N 1.793 121.612 119.914 -0.157 0.000 2.392 52 V HA -0.256 3.903 4.120 0.066 0.000 0.249 52 V C 1.724 177.618 176.094 -0.334 0.000 1.059 52 V CA 1.422 63.608 62.300 -0.192 0.000 1.051 52 V CB -0.727 31.006 31.823 -0.150 0.000 0.658 52 V HN 0.247 nan 8.190 nan 0.000 0.455 53 E N 0.785 120.643 120.200 -0.571 0.000 2.072 53 E HA -0.168 4.222 4.350 0.066 0.000 0.191 53 E C 2.240 178.673 176.600 -0.278 0.000 0.985 53 E CA 1.479 57.532 56.400 -0.578 0.000 0.801 53 E CB -0.315 29.032 29.700 -0.589 0.000 0.750 53 E HN 0.824 nan 8.360 nan 0.000 0.452 54 E N 0.458 120.481 120.200 -0.296 0.000 2.015 54 E HA -0.157 4.232 4.350 0.066 0.000 0.191 54 E C 2.285 178.502 176.600 -0.638 0.000 0.991 54 E CA 1.133 57.290 56.400 -0.405 0.000 0.802 54 E CB -0.365 29.150 29.700 -0.308 0.000 0.759 54 E HN 0.292 nan 8.360 nan 0.000 0.447 55 G N 1.073 109.623 108.800 -0.416 0.000 2.556 55 G HA2 -0.375 3.625 3.960 0.066 0.000 0.220 55 G HA3 -0.375 3.625 3.960 0.066 0.000 0.220 55 G C 1.674 176.468 174.900 -0.176 0.000 1.156 55 G CA 1.616 46.551 45.100 -0.274 0.000 0.766 55 G HN 0.459 nan 8.290 nan 0.000 0.583 56 A N 0.526 123.292 122.820 -0.090 0.000 1.917 56 A HA -0.106 4.254 4.320 0.066 0.000 0.219 56 A C 2.417 179.996 177.584 -0.008 0.000 1.182 56 A CA 1.973 54.026 52.037 0.027 0.000 0.633 56 A CB -0.509 18.607 19.000 0.193 0.000 0.819 56 A HN 0.387 nan 8.150 nan 0.000 0.448 57 R N -1.820 118.616 120.500 -0.106 0.000 2.105 57 R HA -0.175 4.205 4.340 0.066 0.000 0.239 57 R C 1.640 178.017 176.300 0.128 0.000 1.135 57 R CA 1.839 57.916 56.100 -0.040 0.000 0.967 57 R CB -0.362 29.866 30.300 -0.120 0.000 0.861 57 R HN 0.691 nan 8.270 nan 0.000 0.442 58 Y N -0.372 119.974 120.300 0.076 0.000 2.544 58 Y HA 0.041 4.631 4.550 0.066 0.000 0.286 58 Y C 1.772 177.707 175.900 0.058 0.000 1.141 58 Y CA 0.047 58.188 58.100 0.069 0.000 1.299 58 Y CB -0.163 38.315 38.460 0.029 0.000 1.030 58 Y HN 0.162 nan 8.280 nan 0.000 0.543 59 I N -5.274 115.409 120.570 0.189 0.000 4.187 59 I HA 0.156 4.365 4.170 0.066 0.000 0.326 59 I C 1.723 177.908 176.117 0.114 0.000 1.302 59 I CA 0.286 61.670 61.300 0.139 0.000 1.196 59 I CB -0.318 37.812 38.000 0.217 0.000 1.095 59 I HN -0.158 nan 8.210 nan 0.000 0.411 60 V N 1.865 121.849 119.914 0.116 0.000 2.667 60 V HA -0.111 4.049 4.120 0.066 0.000 0.252 60 V C 1.525 177.765 176.094 0.244 0.000 1.065 60 V CA 2.147 64.523 62.300 0.128 0.000 1.083 60 V CB -0.399 31.453 31.823 0.049 0.000 0.692 60 V HN 0.436 nan 8.190 nan 0.000 0.468 61 D N -0.755 119.776 120.400 0.219 0.000 2.349 61 D HA 0.141 4.820 4.640 0.066 0.000 0.214 61 D C 1.807 178.355 176.300 0.413 0.000 1.063 61 D CA 0.181 54.361 54.000 0.300 0.000 0.847 61 D CB 0.586 41.578 40.800 0.320 0.000 0.933 61 D HN 0.420 nan 8.370 nan 0.000 0.513 62 L N 0.783 122.147 121.223 0.235 0.000 2.109 62 L HA -0.033 4.347 4.340 0.066 0.000 0.207 62 L C -0.579 176.488 176.870 0.329 0.000 1.086 62 L CA 0.913 55.948 54.840 0.326 0.000 0.760 62 L CB -1.423 40.540 42.059 -0.160 0.000 0.910 62 L HN -0.058 nan 8.230 nan 0.000 0.437 63 P HA -0.237 nan 4.420 nan 0.000 0.216 63 P C 1.295 178.529 177.300 -0.110 0.000 1.154 63 P CA 1.548 64.416 63.100 -0.386 0.000 0.865 63 P CB -0.164 31.113 31.700 -0.706 0.000 0.789 64 R N -1.484 119.032 120.500 0.027 0.000 2.148 64 R HA -0.059 4.321 4.340 0.066 0.000 0.227 64 R C 1.664 177.988 176.300 0.040 0.000 1.103 64 R CA 1.412 57.554 56.100 0.070 0.000 0.983 64 R CB -1.364 28.905 30.300 -0.051 0.000 0.874 64 R HN 0.154 nan 8.270 nan 0.000 0.451 65 F N 0.427 120.586 119.950 0.349 0.000 2.367 65 F HA 0.226 4.793 4.527 0.066 0.000 0.298 65 F C 0.711 176.638 175.800 0.211 0.000 1.094 65 F CA 0.223 58.377 58.000 0.256 0.000 1.409 65 F CB -0.079 39.038 39.000 0.195 0.000 1.064 65 F HN -0.173 nan 8.300 nan 0.000 0.528 66 F N 0.743 120.997 119.950 0.507 0.000 2.399 66 F HA 0.395 4.962 4.527 0.067 0.000 0.328 66 F C -1.982 174.080 175.800 0.437 0.000 1.084 66 F CA -2.838 55.438 58.000 0.460 0.000 1.053 66 F CB 0.257 39.548 39.000 0.484 0.000 1.209 66 F HN -0.366 nan 8.300 nan 0.000 0.502 67 P HA 0.085 nan 4.420 nan 0.000 0.271 67 P C -1.033 176.338 177.300 0.118 0.000 1.218 67 P CA -0.365 62.863 63.100 0.213 0.000 0.780 67 P CB 0.407 32.168 31.700 0.101 0.000 0.901 68 E N 0.904 121.065 120.200 -0.065 0.000 2.467 68 E HA 0.237 4.627 4.350 0.066 0.000 0.264 68 E C 1.273 177.683 176.600 -0.316 0.000 1.020 68 E CA 1.133 57.280 56.400 -0.422 0.000 0.945 68 E CB -0.352 29.163 29.700 -0.309 0.000 0.942 68 E HN 0.794 nan 8.360 nan 0.000 0.449 69 G N 2.361 110.903 108.800 -0.429 0.000 2.175 69 G HA2 -0.280 3.719 3.960 0.066 0.000 0.244 69 G HA3 -0.280 3.719 3.960 0.066 0.000 0.244 69 G C 0.440 175.215 174.900 -0.208 0.000 0.982 69 G CA 0.149 45.105 45.100 -0.240 0.000 0.641 69 G HN 0.538 nan 8.290 nan 0.000 0.527 70 T N 0.871 115.291 114.554 -0.223 0.000 2.940 70 T HA 0.428 4.818 4.350 0.066 0.000 0.309 70 T C 0.410 174.828 174.700 -0.469 0.000 1.056 70 T CA 0.440 62.377 62.100 -0.271 0.000 1.137 70 T CB 2.102 70.861 68.868 -0.181 0.000 0.976 70 T HN 0.550 nan 8.240 nan 0.000 0.547 71 V N 4.168 123.753 119.914 -0.549 0.000 2.448 71 V HA 0.434 4.593 4.120 0.066 0.000 0.295 71 V C -0.709 174.990 176.094 -0.658 0.000 1.025 71 V CA -0.815 61.206 62.300 -0.465 0.000 0.859 71 V CB 1.014 32.698 31.823 -0.231 0.000 0.988 71 V HN 0.733 nan 8.190 nan 0.000 0.431 72 F N 3.255 123.013 119.950 -0.320 0.000 2.361 72 F HA 0.657 5.223 4.527 0.065 0.000 0.364 72 F C 0.697 176.386 175.800 -0.185 0.000 1.120 72 F CA -0.616 57.132 58.000 -0.420 0.000 1.102 72 F CB 1.307 39.732 39.000 -0.958 0.000 1.183 72 F HN 0.517 nan 8.300 nan 0.000 0.476 73 A N 2.758 125.650 122.820 0.120 0.000 2.391 73 A HA 0.563 4.923 4.320 0.066 0.000 0.316 73 A C 0.084 177.890 177.584 0.371 0.000 1.381 73 A CA -0.410 51.765 52.037 0.229 0.000 0.998 73 A CB -0.498 18.601 19.000 0.165 0.000 1.147 73 A HN 0.694 nan 8.150 nan 0.000 0.545 74 T N -0.290 114.437 114.554 0.289 0.000 2.815 74 T HA 0.666 5.056 4.350 0.066 0.000 0.289 74 T C -0.481 174.349 174.700 0.216 0.000 1.000 74 T CA -0.533 61.713 62.100 0.243 0.000 0.958 74 T CB 1.407 70.435 68.868 0.266 0.000 0.944 74 T HN 0.631 nan 8.240 nan 0.000 0.442 75 T N 1.754 116.422 114.554 0.189 0.000 3.172 75 T HA 0.602 4.992 4.350 0.066 0.000 0.320 75 T C -1.329 173.460 174.700 0.149 0.000 1.085 75 T CA -0.378 61.836 62.100 0.190 0.000 1.052 75 T CB 1.836 70.909 68.868 0.342 0.000 1.107 75 T HN 0.928 nan 8.240 nan 0.000 0.458 76 T N 4.220 118.837 114.554 0.106 0.000 2.881 76 T HA 0.563 4.953 4.350 0.066 0.000 0.291 76 T C -1.561 173.243 174.700 0.173 0.000 0.990 76 T CA -0.366 61.817 62.100 0.138 0.000 0.976 76 T CB 0.898 69.804 68.868 0.064 0.000 0.970 76 T HN 0.667 nan 8.240 nan 0.000 0.438 77 Y N 6.697 127.142 120.300 0.241 0.000 2.495 77 Y HA 0.303 4.892 4.550 0.064 0.000 0.362 77 Y C -1.544 174.488 175.900 0.220 0.000 0.956 77 Y CA -2.210 56.033 58.100 0.238 0.000 1.127 77 Y CB 1.413 40.034 38.460 0.267 0.000 1.173 77 Y HN 0.585 nan 8.280 nan 0.000 0.639 78 P HA -0.221 nan 4.420 nan 0.000 0.217 78 P C 1.093 178.470 177.300 0.127 0.000 1.148 78 P CA 1.413 64.625 63.100 0.187 0.000 0.828 78 P CB 0.251 31.969 31.700 0.030 0.000 0.783 79 A N -0.288 122.674 122.820 0.237 0.000 2.265 79 A HA 0.068 4.427 4.320 0.066 0.000 0.213 79 A C 1.085 178.710 177.584 0.069 0.000 1.255 79 A CA 0.221 52.363 52.037 0.176 0.000 0.862 79 A CB -1.563 17.575 19.000 0.229 0.000 0.852 79 A HN 0.244 nan 8.150 nan 0.000 0.484 80 T N -1.079 113.455 114.554 -0.034 0.000 2.946 80 T HA 0.351 4.741 4.350 0.066 0.000 0.311 80 T C 1.463 175.633 174.700 -0.884 0.000 1.063 80 T CA 1.418 63.134 62.100 -0.640 0.000 1.139 80 T CB 0.188 68.843 68.868 -0.355 0.000 0.994 80 T HN 1.726 nan 8.240 nan 0.000 0.547 81 G N 3.092 110.740 108.800 -1.920 0.000 2.176 81 G HA2 -0.266 3.734 3.960 0.066 0.000 0.253 81 G HA3 -0.266 3.734 3.960 0.066 0.000 0.253 81 G C 0.396 175.078 174.900 -0.365 0.000 0.979 81 G CA 0.875 45.434 45.100 -0.902 0.000 0.641 81 G HN 1.413 nan 8.290 nan 0.000 0.530 82 T N -2.602 111.788 114.554 -0.274 0.000 2.880 82 T HA 0.583 4.972 4.350 0.066 0.000 0.279 82 T C 1.780 176.588 174.700 0.179 0.000 0.990 82 T CA 1.022 63.125 62.100 0.005 0.000 0.938 82 T CB 1.085 69.968 68.868 0.025 0.000 1.206 82 T HN 0.892 nan 8.240 nan 0.000 0.573 83 T N -2.532 112.107 114.554 0.142 0.000 3.055 83 T HA 0.061 4.450 4.350 0.066 0.000 0.265 83 T C 1.150 175.953 174.700 0.172 0.000 1.111 83 T CA 0.716 62.904 62.100 0.146 0.000 1.118 83 T CB -0.806 68.117 68.868 0.092 0.000 0.909 83 T HN 0.764 nan 8.240 nan 0.000 0.501 84 T N 2.477 117.156 114.554 0.207 0.000 2.939 84 T HA 0.178 4.567 4.350 0.066 0.000 0.319 84 T C -0.158 174.694 174.700 0.253 0.000 1.082 84 T CA -0.097 62.139 62.100 0.226 0.000 1.133 84 T CB 0.049 69.081 68.868 0.273 0.000 1.019 84 T HN 0.260 nan 8.240 nan 0.000 0.548 85 R N 3.087 123.700 120.500 0.188 0.000 2.750 85 R HA 0.442 4.821 4.340 0.066 0.000 0.281 85 R C -0.047 176.358 176.300 0.174 0.000 0.972 85 R CA -0.719 55.471 56.100 0.150 0.000 0.912 85 R CB 1.898 32.242 30.300 0.074 0.000 1.187 85 R HN 0.687 nan 8.270 nan 0.000 0.464 86 S N 0.276 116.091 115.700 0.192 0.000 2.589 86 S HA 0.148 4.658 4.470 0.066 0.000 0.265 86 S C 0.033 174.695 174.600 0.103 0.000 1.342 86 S CA -0.548 57.755 58.200 0.171 0.000 1.005 86 S CB 1.031 64.352 63.200 0.203 0.000 0.909 86 S HN 0.378 nan 8.310 nan 0.000 0.555 87 V N 0.768 120.729 119.914 0.077 0.000 2.630 87 V HA 0.801 4.961 4.120 0.066 0.000 0.305 87 V C -0.524 175.625 176.094 0.091 0.000 1.046 87 V CA -0.675 61.659 62.300 0.057 0.000 0.934 87 V CB 1.352 33.170 31.823 -0.009 0.000 1.003 87 V HN 0.968 nan 8.190 nan 0.000 0.451 88 A N 6.362 129.256 122.820 0.123 0.000 2.340 88 A HA 0.749 5.109 4.320 0.066 0.000 0.297 88 A C -0.693 177.003 177.584 0.186 0.000 1.195 88 A CA -0.224 51.914 52.037 0.167 0.000 0.769 88 A CB 1.219 20.329 19.000 0.183 0.000 1.163 88 A HN 1.773 nan 8.150 nan 0.000 0.472 89 V N 0.545 120.555 119.914 0.160 0.000 2.581 89 V HA 0.743 4.902 4.120 0.066 0.000 0.303 89 V C -0.022 176.219 176.094 0.244 0.000 1.041 89 V CA -1.049 61.335 62.300 0.140 0.000 0.907 89 V CB 1.547 33.349 31.823 -0.034 0.000 0.994 89 V HN 0.918 nan 8.190 nan 0.000 0.442 90 R N 4.850 125.510 120.500 0.268 0.000 2.229 90 R HA 0.599 4.979 4.340 0.066 0.000 0.328 90 R C -0.019 176.457 176.300 0.293 0.000 1.009 90 R CA -0.638 55.627 56.100 0.275 0.000 0.864 90 R CB 1.016 31.460 30.300 0.239 0.000 1.085 90 R HN 1.004 nan 8.270 nan 0.000 0.453 91 I N 1.374 122.134 120.570 0.316 0.000 2.720 91 I HA 0.197 4.407 4.170 0.066 0.000 0.287 91 I C 0.737 177.013 176.117 0.266 0.000 1.090 91 I CA -0.593 60.877 61.300 0.285 0.000 1.384 91 I CB 1.288 39.420 38.000 0.220 0.000 1.420 91 I HN 0.690 nan 8.210 nan 0.000 0.575 92 K N 2.515 123.057 120.400 0.237 0.000 2.027 92 K HA 0.061 4.421 4.320 0.066 0.000 0.215 92 K C 0.529 177.268 176.600 0.232 0.000 1.027 92 K CA 0.393 56.797 56.287 0.196 0.000 0.967 92 K CB -0.034 32.550 32.500 0.140 0.000 0.867 92 K HN 0.686 nan 8.250 nan 0.000 0.449 93 Q N 0.223 120.167 119.800 0.240 0.000 2.332 93 Q HA 0.062 4.442 4.340 0.066 0.000 0.263 93 Q C 0.608 176.825 176.000 0.361 0.000 0.979 93 Q CA 0.141 56.118 55.803 0.289 0.000 0.885 93 Q CB 1.631 30.509 28.738 0.234 0.000 1.218 93 Q HN 0.535 nan 8.270 nan 0.000 0.405 94 A N 3.096 126.167 122.820 0.418 0.000 2.015 94 A HA 0.174 4.534 4.320 0.066 0.000 0.219 94 A C 0.702 178.521 177.584 0.391 0.000 1.163 94 A CA 0.990 53.241 52.037 0.356 0.000 0.646 94 A CB -0.266 19.052 19.000 0.530 0.000 0.806 94 A HN 1.066 nan 8.150 nan 0.000 0.448 95 A N -0.671 122.340 122.820 0.318 0.000 2.109 95 A HA -0.099 4.261 4.320 0.066 0.000 0.556 95 A C 0.025 177.412 177.584 -0.328 0.000 0.434 95 A CA 0.663 52.702 52.037 0.003 0.000 0.334 95 A CB -1.832 17.191 19.000 0.038 0.000 3.228 95 A HN 0.597 nan 8.150 nan 0.000 0.445 96 K N 0.717 120.642 120.400 -0.791 0.000 2.559 96 K HA 0.303 4.663 4.320 0.066 0.000 0.279 96 K C 0.993 177.363 176.600 -0.383 0.000 0.967 96 K CA 1.264 57.048 56.287 -0.838 0.000 1.000 96 K CB 0.391 32.382 32.500 -0.849 0.000 0.890 96 K HN 1.388 nan 8.250 nan 0.000 0.501 97 G N -0.573 108.056 108.800 -0.285 0.000 2.727 97 G HA2 0.700 4.700 3.960 0.066 0.000 0.289 97 G HA3 0.700 4.700 3.960 0.066 0.000 0.289 97 G C -0.554 174.288 174.900 -0.098 0.000 1.418 97 G CA -0.279 44.739 45.100 -0.137 0.000 0.818 97 G HN 0.840 nan 8.290 nan 0.000 0.486 98 G N -1.875 106.899 108.800 -0.043 0.000 2.498 98 G HA2 0.399 4.398 3.960 0.066 0.000 0.651 98 G HA3 0.399 4.398 3.960 0.066 0.000 0.651 98 G C 1.035 175.878 174.900 -0.096 0.000 1.284 98 G CA 0.609 45.689 45.100 -0.032 0.000 0.950 98 G HN 1.992 nan 8.290 nan 0.000 0.511 99 A N -0.656 122.120 122.820 -0.073 0.000 2.125 99 A HA 0.119 4.478 4.320 0.066 0.000 0.219 99 A C 2.250 179.768 177.584 -0.110 0.000 1.156 99 A CA 2.367 54.343 52.037 -0.101 0.000 0.671 99 A CB -0.183 18.816 19.000 -0.001 0.000 0.794 99 A HN 0.673 nan 8.150 nan 0.000 0.459 100 R N -2.891 117.558 120.500 -0.084 0.000 2.492 100 R HA 0.298 4.678 4.340 0.066 0.000 0.219 100 R C 0.334 176.569 176.300 -0.109 0.000 0.886 100 R CA 0.548 56.603 56.100 -0.076 0.000 1.003 100 R CB 0.752 31.037 30.300 -0.025 0.000 1.345 100 R HN 0.697 nan 8.270 nan 0.000 0.631 101 G N 2.953 111.677 108.800 -0.126 0.000 2.858 101 G HA2 -0.196 3.804 3.960 0.066 0.000 0.266 101 G HA3 -0.196 3.804 3.960 0.066 0.000 0.266 101 G C -0.675 174.105 174.900 -0.199 0.000 1.023 101 G CA 0.019 45.019 45.100 -0.168 0.000 1.172 101 G HN 0.296 nan 8.290 nan 0.000 0.523 102 Q N 0.122 119.784 119.800 -0.229 0.000 2.501 102 Q HA 0.687 5.066 4.340 0.066 0.000 0.288 102 Q C -0.492 175.329 176.000 -0.299 0.000 1.051 102 Q CA -1.484 54.189 55.803 -0.217 0.000 0.788 102 Q CB 1.643 30.331 28.738 -0.084 0.000 1.469 102 Q HN 0.403 nan 8.270 nan 0.000 0.416 103 W N 0.612 121.872 121.300 -0.067 0.000 2.170 103 W HA 0.531 5.230 4.660 0.065 0.000 0.336 103 W C 0.368 176.778 176.519 -0.182 0.000 1.283 103 W CA -0.258 57.026 57.345 -0.101 0.000 1.224 103 W CB 1.005 30.437 29.460 -0.046 0.000 1.132 103 W HN 0.741 nan 8.180 nan 0.000 0.571 104 A N 2.201 125.040 122.820 0.032 0.000 2.271 104 A HA 0.865 5.225 4.320 0.066 0.000 0.288 104 A C 0.440 177.780 177.584 -0.406 0.000 1.094 104 A CA 0.399 52.328 52.037 -0.179 0.000 0.828 104 A CB 0.310 19.069 19.000 -0.401 0.000 1.091 104 A HN 1.346 nan 8.150 nan 0.000 0.493 105 G N -0.605 107.909 108.800 -0.477 0.000 2.462 105 G HA2 0.377 4.377 3.960 0.066 0.000 0.685 105 G HA3 0.377 4.377 3.960 0.066 0.000 0.685 105 G C -0.046 174.528 174.900 -0.544 0.000 1.295 105 G CA -0.094 44.397 45.100 -1.015 0.000 0.941 105 G HN 2.058 nan 8.290 nan 0.000 0.554 106 S N -0.067 115.406 115.700 -0.377 0.000 2.608 106 S HA 0.737 5.247 4.470 0.066 0.000 0.261 106 S C 1.766 176.375 174.600 0.015 0.000 1.314 106 S CA 0.920 59.101 58.200 -0.033 0.000 0.992 106 S CB 1.004 64.280 63.200 0.127 0.000 0.935 106 S HN 2.873 nan 8.310 nan 0.000 0.564 107 G N 1.249 110.080 108.800 0.051 0.000 2.611 107 G HA2 -0.162 3.838 3.960 0.066 0.000 0.301 107 G HA3 -0.162 3.838 3.960 0.066 0.000 0.301 107 G C 0.860 175.784 174.900 0.041 0.000 1.233 107 G CA 0.715 45.852 45.100 0.062 0.000 0.993 107 G HN 1.933 nan 8.290 nan 0.000 0.553 108 A N 0.740 123.600 122.820 0.067 0.000 2.259 108 A HA 0.619 4.978 4.320 0.066 0.000 0.208 108 A C 1.969 179.605 177.584 0.087 0.000 1.201 108 A CA 1.675 53.758 52.037 0.075 0.000 0.824 108 A CB -1.000 18.056 19.000 0.092 0.000 0.838 108 A HN 2.889 nan 8.150 nan 0.000 0.485 109 G N -1.349 107.457 108.800 0.010 0.000 2.712 109 G HA2 -0.006 3.994 3.960 0.066 0.000 0.683 109 G HA3 -0.006 3.994 3.960 0.066 0.000 0.683 109 G C -0.644 174.291 174.900 0.057 0.000 1.320 109 G CA -0.559 44.467 45.100 -0.123 0.000 0.847 109 G HN 0.470 nan 8.290 nan 0.000 0.553 110 F N 1.159 121.132 119.950 0.038 0.000 2.313 110 F HA 0.496 5.063 4.527 0.066 0.000 0.369 110 F C 0.909 176.475 175.800 -0.390 0.000 1.109 110 F CA -1.394 56.546 58.000 -0.101 0.000 1.132 110 F CB 1.170 40.150 39.000 -0.034 0.000 1.291 110 F HN 0.624 nan 8.300 nan 0.000 0.496 111 E N 3.692 123.586 120.200 -0.511 0.000 2.414 111 E HA 0.123 4.513 4.350 0.066 0.000 0.263 111 E C -0.208 175.935 176.600 -0.762 0.000 1.000 111 E CA -0.309 55.313 56.400 -1.297 0.000 0.914 111 E CB 0.590 29.765 29.700 -0.874 0.000 0.948 111 E HN 0.379 nan 8.360 nan 0.000 0.444 112 R N 2.561 122.489 120.500 -0.952 0.000 2.360 112 R HA 0.336 4.715 4.340 0.066 0.000 0.318 112 R C -0.436 175.808 176.300 -0.092 0.000 0.950 112 R CA -0.648 55.297 56.100 -0.259 0.000 0.837 112 R CB 1.474 31.829 30.300 0.093 0.000 1.165 112 R HN 0.550 nan 8.270 nan 0.000 0.458 113 A N 3.221 126.015 122.820 -0.044 0.000 2.583 113 A HA -0.051 4.308 4.320 0.066 0.000 0.231 113 A C 0.387 178.041 177.584 0.116 0.000 1.065 113 A CA 0.301 52.349 52.037 0.020 0.000 0.760 113 A CB 0.153 19.148 19.000 -0.008 0.000 1.001 113 A HN 0.681 nan 8.150 nan 0.000 0.509 114 E N 0.043 120.321 120.200 0.130 0.000 2.391 114 E HA 0.382 4.771 4.350 0.066 0.000 0.255 114 E C 1.150 177.831 176.600 0.135 0.000 1.187 114 E CA 0.547 57.049 56.400 0.170 0.000 0.941 114 E CB 0.200 29.989 29.700 0.148 0.000 1.010 114 E HN 1.428 nan 8.360 nan 0.000 0.458 115 G N 0.759 109.660 108.800 0.167 0.000 2.225 115 G HA2 -0.307 3.693 3.960 0.066 0.000 0.267 115 G HA3 -0.307 3.693 3.960 0.066 0.000 0.267 115 G C 0.539 175.495 174.900 0.094 0.000 1.024 115 G CA 0.659 45.842 45.100 0.138 0.000 0.784 115 G HN 0.356 nan 8.290 nan 0.000 0.507 116 S N -1.282 114.469 115.700 0.085 0.000 2.559 116 S HA 0.453 4.963 4.470 0.066 0.000 0.226 116 S C -0.065 174.260 174.600 -0.458 0.000 1.000 116 S CA 0.025 58.109 58.200 -0.194 0.000 0.948 116 S CB 0.404 63.414 63.200 -0.317 0.000 0.870 116 S HN 0.533 nan 8.310 nan 0.000 0.497 117 Y N 0.107 120.489 120.300 0.137 0.000 2.504 117 Y HA 0.587 5.176 4.550 0.065 0.000 0.344 117 Y C -0.508 175.508 175.900 0.192 0.000 1.023 117 Y CA -1.050 57.140 58.100 0.149 0.000 1.020 117 Y CB 1.184 39.836 38.460 0.320 0.000 1.282 117 Y HN -0.058 nan 8.280 nan 0.000 0.454 118 I N 2.712 123.435 120.570 0.255 0.000 2.474 118 I HA 0.369 4.578 4.170 0.066 0.000 0.294 118 I C -1.207 175.070 176.117 0.266 0.000 1.005 118 I CA -0.825 60.629 61.300 0.256 0.000 1.113 118 I CB 1.572 39.653 38.000 0.135 0.000 1.289 118 I HN 0.550 nan 8.210 nan 0.000 0.436 119 Y N 5.899 126.331 120.300 0.219 0.000 2.387 119 Y HA 0.632 5.220 4.550 0.064 0.000 0.336 119 Y C -0.289 175.696 175.900 0.142 0.000 1.067 119 Y CA -0.630 57.598 58.100 0.214 0.000 1.114 119 Y CB 2.120 40.682 38.460 0.170 0.000 1.208 119 Y HN 0.371 nan 8.280 nan 0.000 0.458 120 I N 2.958 123.685 120.570 0.262 0.000 2.478 120 I HA 0.840 5.050 4.170 0.066 0.000 0.287 120 I C -1.393 174.843 176.117 0.197 0.000 1.042 120 I CA -0.216 61.198 61.300 0.190 0.000 1.067 120 I CB 0.831 38.908 38.000 0.129 0.000 1.233 120 I HN 0.693 nan 8.210 nan 0.000 0.431 121 A N 6.910 129.826 122.820 0.160 0.000 2.610 121 A HA 0.831 5.191 4.320 0.066 0.000 0.291 121 A C -3.048 174.552 177.584 0.026 0.000 1.086 121 A CA -1.345 50.762 52.037 0.117 0.000 0.677 121 A CB 1.407 20.479 19.000 0.120 0.000 1.278 121 A HN 0.397 nan 8.150 nan 0.000 0.414 122 P HA 0.068 nan 4.420 nan 0.000 0.267 122 P C -0.368 176.838 177.300 -0.156 0.000 1.200 122 P CA 0.078 62.901 63.100 -0.461 0.000 0.772 122 P CB 0.360 31.427 31.700 -1.055 0.000 0.855 123 N N 2.841 121.511 118.700 -0.050 0.000 3.243 123 N HA -0.037 4.742 4.740 0.066 0.000 0.310 123 N C 0.262 175.768 175.510 -0.006 0.000 1.313 123 N CA 0.024 53.068 53.050 -0.011 0.000 1.204 123 N CB -1.087 37.415 38.487 0.024 0.000 1.483 123 N HN 0.282 nan 8.380 nan 0.000 0.553 124 N N -0.698 117.984 118.700 -0.030 0.000 2.197 124 N HA 0.182 4.962 4.740 0.066 0.000 0.201 124 N C 0.967 176.520 175.510 0.072 0.000 1.148 124 N CA 0.465 53.522 53.050 0.011 0.000 0.883 124 N CB 0.356 38.830 38.487 -0.022 0.000 1.012 124 N HN 0.144 nan 8.380 nan 0.000 0.507 125 G N 0.013 108.864 108.800 0.085 0.000 2.227 125 G HA2 -0.220 3.779 3.960 0.066 0.000 0.168 125 G HA3 -0.220 3.779 3.960 0.066 0.000 0.168 125 G C 0.519 175.583 174.900 0.273 0.000 1.006 125 G CA 0.142 45.358 45.100 0.192 0.000 0.684 125 G HN 0.229 nan 8.290 nan 0.000 0.489 126 L N 0.876 122.190 121.223 0.151 0.000 2.127 126 L HA 0.233 4.613 4.340 0.066 0.000 0.211 126 L C 2.104 179.039 176.870 0.108 0.000 1.089 126 L CA 2.132 57.060 54.840 0.147 0.000 0.757 126 L CB -0.300 41.801 42.059 0.070 0.000 0.899 126 L HN 0.407 nan 8.230 nan 0.000 0.434 127 L N -1.549 119.684 121.223 0.016 0.000 2.728 127 L HA 0.082 4.462 4.340 0.066 0.000 0.235 127 L C 1.797 178.577 176.870 -0.151 0.000 1.197 127 L CA -0.144 54.642 54.840 -0.089 0.000 0.992 127 L CB -0.859 41.125 42.059 -0.125 0.000 1.263 127 L HN 0.074 nan 8.230 nan 0.000 0.484 128 T N 0.232 114.680 114.554 -0.177 0.000 2.580 128 T HA -0.224 4.166 4.350 0.066 0.000 0.265 128 T C 2.111 176.633 174.700 -0.296 0.000 1.063 128 T CA 2.553 64.429 62.100 -0.374 0.000 1.170 128 T CB -0.186 68.079 68.868 -1.005 0.000 0.863 128 T HN 0.617 nan 8.240 nan 0.000 0.418 129 T N 0.842 115.248 114.554 -0.247 0.000 2.788 129 T HA -0.079 4.311 4.350 0.066 0.000 0.268 129 T C 2.037 176.647 174.700 -0.151 0.000 1.044 129 T CA 1.204 63.202 62.100 -0.170 0.000 1.139 129 T CB -1.023 67.794 68.868 -0.085 0.000 0.867 129 T HN 0.181 nan 8.240 nan 0.000 0.454 130 V N 2.214 122.043 119.914 -0.142 0.000 2.231 130 V HA -0.163 3.996 4.120 0.066 0.000 0.248 130 V C 2.836 178.899 176.094 -0.050 0.000 1.054 130 V CA 1.961 64.192 62.300 -0.114 0.000 1.015 130 V CB -0.828 30.728 31.823 -0.444 0.000 0.638 130 V HN 0.492 nan 8.190 nan 0.000 0.444 131 L N 0.266 121.431 121.223 -0.098 0.000 2.141 131 L HA -0.169 4.210 4.340 0.066 0.000 0.209 131 L C 2.644 179.524 176.870 0.016 0.000 1.094 131 L CA 2.046 56.887 54.840 0.002 0.000 0.763 131 L CB -0.752 41.286 42.059 -0.035 0.000 0.908 131 L HN 0.641 nan 8.230 nan 0.000 0.437 132 E N 0.297 120.452 120.200 -0.074 0.000 2.170 132 E HA -0.163 4.227 4.350 0.066 0.000 0.191 132 E C 1.516 178.040 176.600 -0.126 0.000 0.981 132 E CA 0.647 56.994 56.400 -0.089 0.000 0.830 132 E CB -0.027 29.599 29.700 -0.123 0.000 0.775 132 E HN 0.517 nan 8.360 nan 0.000 0.470 133 E N -0.275 119.801 120.200 -0.207 0.000 2.340 133 E HA 0.010 4.399 4.350 0.066 0.000 0.194 133 E C 1.384 177.759 176.600 -0.374 0.000 0.996 133 E CA 0.401 56.599 56.400 -0.337 0.000 0.869 133 E CB 0.272 29.694 29.700 -0.463 0.000 0.835 133 E HN 0.412 nan 8.360 nan 0.000 0.493 134 H N -0.693 118.359 119.070 -0.030 0.000 2.885 134 H HA 0.227 4.822 4.556 0.066 0.000 0.260 134 H C 1.082 176.441 175.328 0.052 0.000 0.985 134 H CA 0.757 56.814 56.048 0.015 0.000 1.210 134 H CB 0.951 30.722 29.762 0.014 0.000 1.466 134 H HN 0.161 nan 8.280 nan 0.000 0.493 135 G N 1.334 110.225 108.800 0.152 0.000 2.877 135 G HA2 -0.235 3.765 3.960 0.066 0.000 0.279 135 G HA3 -0.235 3.765 3.960 0.066 0.000 0.279 135 G C -0.709 174.347 174.900 0.260 0.000 1.431 135 G CA 0.012 45.198 45.100 0.144 0.000 0.883 135 G HN 0.555 nan 8.290 nan 0.000 0.547 136 Y N -2.717 117.611 120.300 0.046 0.000 2.571 136 Y HA 0.749 5.333 4.550 0.058 0.000 0.341 136 Y C 0.743 176.674 175.900 0.052 0.000 1.076 136 Y CA -1.319 56.816 58.100 0.058 0.000 1.029 136 Y CB 0.959 39.442 38.460 0.039 0.000 1.308 136 Y HN 0.440 nan 8.280 nan 0.000 0.461 137 L N 1.024 122.358 121.223 0.184 0.000 2.253 137 L HA 0.252 4.631 4.340 0.066 0.000 0.205 137 L C -0.177 176.769 176.870 0.125 0.000 1.078 137 L CA 0.730 55.625 54.840 0.091 0.000 0.805 137 L CB 0.072 42.203 42.059 0.121 0.000 0.963 137 L HN 0.868 nan 8.230 nan 0.000 0.459 138 E N -0.500 119.871 120.200 0.285 0.000 2.400 138 E HA 0.674 5.064 4.350 0.066 0.000 0.285 138 E C -1.464 175.221 176.600 0.143 0.000 1.005 138 E CA -0.827 55.691 56.400 0.196 0.000 0.816 138 E CB 1.920 31.788 29.700 0.280 0.000 1.220 138 E HN -0.048 nan 8.360 nan 0.000 0.426 139 A N 2.185 124.856 122.820 -0.248 0.000 2.449 139 A HA 0.780 5.140 4.320 0.066 0.000 0.302 139 A C -1.927 175.274 177.584 -0.639 0.000 1.048 139 A CA -0.661 51.212 52.037 -0.274 0.000 0.708 139 A CB 1.079 19.915 19.000 -0.273 0.000 1.274 139 A HN 0.534 nan 8.150 nan 0.000 0.410 140 Y N -0.027 120.293 120.300 0.033 0.000 2.479 140 Y HA 0.381 4.938 4.550 0.013 0.000 0.338 140 Y C 0.122 176.040 175.900 0.029 0.000 1.055 140 Y CA -0.580 57.544 58.100 0.040 0.000 1.023 140 Y CB 1.937 40.433 38.460 0.060 0.000 1.287 140 Y HN 0.763 nan 8.280 nan 0.000 0.447 141 E N 1.900 122.205 120.200 0.175 0.000 2.324 141 E HA 0.235 4.624 4.350 0.066 0.000 0.271 141 E C -0.887 175.782 176.600 0.116 0.000 1.028 141 E CA -0.229 56.239 56.400 0.113 0.000 0.890 141 E CB 0.891 30.639 29.700 0.081 0.000 1.004 141 E HN 0.433 nan 8.360 nan 0.000 0.431 142 V N 5.448 125.414 119.914 0.086 0.000 2.287 142 V HA 0.004 4.163 4.120 0.066 0.000 0.246 142 V C 1.247 177.346 176.094 0.008 0.000 1.165 142 V CA 0.617 62.946 62.300 0.047 0.000 1.088 142 V CB 0.029 31.876 31.823 0.040 0.000 1.242 142 V HN 0.813 nan 8.190 nan 0.000 0.497 143 T N -0.860 113.699 114.554 0.007 0.000 2.975 143 T HA 0.118 4.508 4.350 0.066 0.000 0.257 143 T C 0.938 175.616 174.700 -0.035 0.000 1.003 143 T CA 0.316 62.410 62.100 -0.010 0.000 0.932 143 T CB 0.442 69.321 68.868 0.017 0.000 1.087 143 T HN 0.455 nan 8.240 nan 0.000 0.512 144 S N 3.324 118.994 115.700 -0.051 0.000 2.549 144 S HA 0.270 4.780 4.470 0.066 0.000 0.283 144 S C -1.298 173.228 174.600 -0.124 0.000 1.320 144 S CA -1.309 56.850 58.200 -0.069 0.000 1.058 144 S CB 1.062 64.226 63.200 -0.059 0.000 0.882 144 S HN 0.178 nan 8.310 nan 0.000 0.498 145 P HA 0.021 nan 4.420 nan 0.000 0.234 145 P C 0.358 177.558 177.300 -0.167 0.000 1.167 145 P CA 0.707 63.743 63.100 -0.106 0.000 0.763 145 P CB 0.102 31.765 31.700 -0.062 0.000 0.835 146 K N -0.056 120.205 120.400 -0.232 0.000 2.432 146 K HA 0.010 4.370 4.320 0.066 0.000 0.196 146 K C 1.660 177.767 176.600 -0.822 0.000 1.038 146 K CA 0.946 57.006 56.287 -0.378 0.000 0.986 146 K CB 0.019 32.386 32.500 -0.222 0.000 0.782 146 K HN 0.147 nan 8.250 nan 0.000 0.485 147 V N -2.431 117.072 119.914 -0.685 0.000 3.426 147 V HA 0.329 4.488 4.120 0.066 0.000 0.279 147 V C 0.229 176.198 176.094 -0.209 0.000 1.544 147 V CA -0.599 61.292 62.300 -0.680 0.000 1.017 147 V CB -0.294 31.128 31.823 -0.667 0.000 0.821 147 V HN 0.106 nan 8.190 nan 0.000 0.432 148 I N -2.334 118.122 120.570 -0.190 0.000 2.957 148 I HA 0.818 5.028 4.170 0.066 0.000 0.310 148 I C -2.914 173.137 176.117 -0.111 0.000 1.063 148 I CA -2.770 58.450 61.300 -0.133 0.000 1.033 148 I CB 1.739 39.648 38.000 -0.152 0.000 1.230 148 I HN -0.177 nan 8.210 nan 0.000 0.447 149 P HA 0.167 nan 4.420 nan 0.000 0.270 149 P C -0.208 177.054 177.300 -0.063 0.000 1.223 149 P CA -0.042 63.016 63.100 -0.070 0.000 0.785 149 P CB 0.661 32.322 31.700 -0.064 0.000 0.923 150 E N 0.033 120.209 120.200 -0.041 0.000 2.158 150 E HA -0.096 4.293 4.350 0.066 0.000 0.191 150 E C 0.325 176.917 176.600 -0.013 0.000 0.982 150 E CA 0.767 57.150 56.400 -0.028 0.000 0.823 150 E CB 0.138 29.826 29.700 -0.020 0.000 0.766 150 E HN 0.486 nan 8.360 nan 0.000 0.468 151 Q N 1.290 121.086 119.800 -0.007 0.000 2.700 151 Q HA 0.308 4.688 4.340 0.066 0.000 0.249 151 Q C -2.640 173.374 176.000 0.022 0.000 1.033 151 Q CA -2.084 53.727 55.803 0.013 0.000 0.804 151 Q CB 0.789 29.538 28.738 0.019 0.000 1.164 151 Q HN -0.030 nan 8.270 nan 0.000 0.500 152 P HA 0.027 nan 4.420 nan 0.000 0.268 152 P C -0.081 177.300 177.300 0.135 0.000 1.205 152 P CA -0.102 63.024 63.100 0.044 0.000 0.771 152 P CB 0.796 32.482 31.700 -0.024 0.000 0.858 153 E N 4.550 124.832 120.200 0.136 0.000 2.406 153 E HA 0.003 4.393 4.350 0.066 0.000 0.258 153 E C -1.548 175.177 176.600 0.209 0.000 1.043 153 E CA -1.316 55.182 56.400 0.163 0.000 0.929 153 E CB -0.114 29.703 29.700 0.195 0.000 0.969 153 E HN 0.283 nan 8.360 nan 0.000 0.462 154 P HA -0.237 nan 4.420 nan 0.000 0.217 154 P C 0.857 178.091 177.300 -0.110 0.000 1.158 154 P CA 2.183 65.280 63.100 -0.004 0.000 0.887 154 P CB 0.095 31.786 31.700 -0.015 0.000 0.792 155 T N -6.353 108.205 114.554 0.005 0.000 3.081 155 T HA 0.077 4.467 4.350 0.066 0.000 0.250 155 T C 0.571 175.333 174.700 0.104 0.000 1.100 155 T CA 0.088 62.181 62.100 -0.011 0.000 1.038 155 T CB -0.520 68.339 68.868 -0.015 0.000 0.962 155 T HN -0.127 nan 8.240 nan 0.000 0.516 156 F N 1.669 121.648 119.950 0.049 0.000 2.831 156 F HA 0.472 5.039 4.527 0.067 0.000 0.355 156 F C 0.025 175.920 175.800 0.159 0.000 1.341 156 F CA -2.907 55.154 58.000 0.100 0.000 1.201 156 F CB -0.226 38.825 39.000 0.086 0.000 1.058 156 F HN 0.009 nan 8.300 nan 0.000 0.514 157 Y N -0.350 119.990 120.300 0.067 0.000 2.483 157 Y HA -0.133 4.458 4.550 0.068 0.000 0.291 157 Y C 2.471 178.322 175.900 -0.082 0.000 1.143 157 Y CA 0.793 58.748 58.100 -0.243 0.000 1.289 157 Y CB -0.820 37.118 38.460 -0.870 0.000 0.983 157 Y HN 0.122 nan 8.280 nan 0.000 0.556 158 S N -0.573 115.372 115.700 0.409 0.000 2.368 158 S HA -0.179 4.330 4.470 0.066 0.000 0.224 158 S C 2.212 176.983 174.600 0.285 0.000 1.029 158 S CA 1.253 59.753 58.200 0.499 0.000 0.988 158 S CB -0.067 63.494 63.200 0.602 0.000 0.838 158 S HN 0.466 nan 8.310 nan 0.000 0.462 159 R N 1.066 121.589 120.500 0.040 0.000 2.062 159 R HA -0.023 4.357 4.340 0.066 0.000 0.229 159 R C 1.879 178.048 176.300 -0.218 0.000 1.128 159 R CA 1.295 57.185 56.100 -0.350 0.000 0.960 159 R CB -0.071 29.491 30.300 -1.231 0.000 0.855 159 R HN 0.324 nan 8.270 nan 0.000 0.432 160 E N -0.196 119.903 120.200 -0.169 0.000 2.170 160 E HA -0.076 4.313 4.350 0.066 0.000 0.191 160 E C 1.425 177.921 176.600 -0.173 0.000 0.981 160 E CA 0.670 56.968 56.400 -0.169 0.000 0.830 160 E CB 0.225 29.835 29.700 -0.150 0.000 0.775 160 E HN 0.332 nan 8.360 nan 0.000 0.470 161 M N 0.276 119.781 119.600 -0.159 0.000 2.356 161 M HA 0.140 4.660 4.480 0.066 0.000 0.262 161 M C 1.285 177.633 176.300 0.079 0.000 1.097 161 M CA -0.035 55.196 55.300 -0.115 0.000 0.991 161 M CB 0.798 33.252 32.600 -0.244 0.000 1.450 161 M HN -0.095 nan 8.290 nan 0.000 0.495 162 V N -1.765 118.203 119.914 0.089 0.000 3.889 162 V HA 0.326 4.486 4.120 0.066 0.000 0.184 162 V C 2.115 178.217 176.094 0.013 0.000 1.311 162 V CA 0.810 63.188 62.300 0.131 0.000 1.277 162 V CB -0.923 31.066 31.823 0.276 0.000 1.364 162 V HN 0.220 nan 8.190 nan 0.000 0.567 163 A N 0.694 123.482 122.820 -0.052 0.000 1.851 163 A HA -0.150 4.210 4.320 0.066 0.000 0.216 163 A C 2.121 179.570 177.584 -0.225 0.000 1.195 163 A CA 2.293 54.180 52.037 -0.251 0.000 0.622 163 A CB -0.689 18.099 19.000 -0.354 0.000 0.831 163 A HN 0.469 nan 8.150 nan 0.000 0.444 164 I N 0.446 120.906 120.570 -0.183 0.000 2.068 164 I HA -0.222 3.988 4.170 0.066 0.000 0.238 164 I C -0.418 175.626 176.117 -0.121 0.000 1.046 164 I CA 2.129 63.325 61.300 -0.172 0.000 1.306 164 I CB -1.250 36.675 38.000 -0.125 0.000 1.023 164 I HN 0.279 nan 8.210 nan 0.000 0.399 165 P HA -0.119 nan 4.420 nan 0.000 0.220 165 P C 1.665 178.947 177.300 -0.029 0.000 1.148 165 P CA 1.781 64.887 63.100 0.010 0.000 0.803 165 P CB -0.242 31.443 31.700 -0.026 0.000 0.782 166 S N 0.048 115.707 115.700 -0.069 0.000 2.399 166 S HA -0.098 4.412 4.470 0.066 0.000 0.231 166 S C 2.151 176.676 174.600 -0.125 0.000 1.022 166 S CA 1.155 59.306 58.200 -0.081 0.000 0.983 166 S CB -1.311 61.827 63.200 -0.104 0.000 0.803 166 S HN 0.145 nan 8.310 nan 0.000 0.480 167 A N 1.867 124.572 122.820 -0.192 0.000 1.897 167 A HA -0.040 4.320 4.320 0.066 0.000 0.215 167 A C 2.159 179.613 177.584 -0.217 0.000 1.181 167 A CA 1.199 53.084 52.037 -0.254 0.000 0.620 167 A CB -0.985 17.806 19.000 -0.349 0.000 0.821 167 A HN 0.667 nan 8.150 nan 0.000 0.443 168 H N -0.198 118.796 119.070 -0.126 0.000 2.389 168 H HA -0.017 4.580 4.556 0.069 0.000 0.299 168 H C 1.989 177.324 175.328 0.012 0.000 1.081 168 H CA 1.692 57.682 56.048 -0.095 0.000 1.345 168 H CB -0.154 29.440 29.762 -0.281 0.000 1.393 168 H HN 0.422 nan 8.280 nan 0.000 0.520 169 L N -0.003 121.281 121.223 0.101 0.000 2.109 169 L HA -0.025 4.354 4.340 0.066 0.000 0.207 169 L C 2.878 179.764 176.870 0.027 0.000 1.086 169 L CA 0.778 55.677 54.840 0.099 0.000 0.760 169 L CB -0.375 41.724 42.059 0.068 0.000 0.910 169 L HN 0.147 nan 8.230 nan 0.000 0.437 170 A N 0.229 123.027 122.820 -0.035 0.000 1.972 170 A HA -0.102 4.257 4.320 0.066 0.000 0.219 170 A C 2.300 179.860 177.584 -0.041 0.000 1.169 170 A CA 1.591 53.587 52.037 -0.069 0.000 0.635 170 A CB -0.591 18.337 19.000 -0.121 0.000 0.810 170 A HN 0.368 nan 8.150 nan 0.000 0.446 171 A N -1.815 120.996 122.820 -0.015 0.000 2.259 171 A HA 0.423 4.783 4.320 0.066 0.000 0.208 171 A C 1.658 179.269 177.584 0.046 0.000 1.201 171 A CA 1.121 53.162 52.037 0.007 0.000 0.824 171 A CB -0.981 18.022 19.000 0.006 0.000 0.838 171 A HN 1.862 nan 8.150 nan 0.000 0.485 172 G N -1.732 107.099 108.800 0.051 0.000 2.157 172 G HA2 -0.262 3.737 3.960 0.066 0.000 0.239 172 G HA3 -0.262 3.737 3.960 0.066 0.000 0.239 172 G C 0.055 174.992 174.900 0.061 0.000 0.982 172 G CA -0.008 45.114 45.100 0.036 0.000 0.650 172 G HN 0.672 nan 8.290 nan 0.000 0.527 173 F N 2.921 122.867 119.950 -0.007 0.000 2.571 173 F HA 0.488 5.053 4.527 0.064 0.000 0.384 173 F C -1.422 174.350 175.800 -0.046 0.000 1.058 173 F CA -1.627 56.362 58.000 -0.018 0.000 1.200 173 F CB 0.672 39.674 39.000 0.004 0.000 1.077 173 F HN -0.025 nan 8.300 nan 0.000 0.558 174 P HA -0.071 nan 4.420 nan 0.000 0.262 174 P C 0.640 177.843 177.300 -0.161 0.000 1.199 174 P CA 0.071 62.993 63.100 -0.296 0.000 0.763 174 P CB 0.681 32.141 31.700 -0.399 0.000 0.790 175 L N 4.571 125.749 121.223 -0.075 0.000 2.021 175 L HA -0.261 4.119 4.340 0.066 0.000 0.215 175 L C 1.838 178.495 176.870 -0.356 0.000 1.074 175 L CA 2.662 57.456 54.840 -0.076 0.000 0.760 175 L CB -1.294 40.753 42.059 -0.021 0.000 0.889 175 L HN 0.377 nan 8.230 nan 0.000 0.433 176 S N -1.929 113.437 115.700 -0.557 0.000 2.603 176 S HA -0.041 4.468 4.470 0.066 0.000 0.229 176 S C 1.337 175.660 174.600 -0.461 0.000 0.972 176 S CA 0.773 58.387 58.200 -0.977 0.000 0.935 176 S CB -0.608 62.244 63.200 -0.580 0.000 0.769 176 S HN 0.709 nan 8.310 nan 0.000 0.536 177 E N 0.738 120.801 120.200 -0.229 0.000 2.501 177 E HA 0.097 4.487 4.350 0.066 0.000 0.201 177 E C 1.543 178.265 176.600 0.204 0.000 1.016 177 E CA 0.225 56.601 56.400 -0.040 0.000 0.920 177 E CB 0.640 30.228 29.700 -0.187 0.000 1.023 177 E HN 0.593 nan 8.360 nan 0.000 0.474 178 V N -2.213 117.789 119.914 0.147 0.000 2.719 178 V HA 0.245 4.404 4.120 0.066 0.000 0.252 178 V C 0.903 177.035 176.094 0.063 0.000 1.065 178 V CA 0.954 63.314 62.300 0.100 0.000 1.086 178 V CB -0.107 31.754 31.823 0.063 0.000 0.700 178 V HN 0.153 nan 8.190 nan 0.000 0.467 179 G N 0.446 109.297 108.800 0.086 0.000 2.313 179 G HA2 0.375 4.375 3.960 0.066 0.000 0.296 179 G HA3 0.375 4.375 3.960 0.066 0.000 0.296 179 G C -0.603 174.413 174.900 0.193 0.000 1.356 179 G CA -0.692 44.474 45.100 0.110 0.000 0.833 179 G HN 0.748 nan 8.290 nan 0.000 0.552 180 R N -0.115 120.483 120.500 0.162 0.000 2.756 180 R HA 0.392 4.771 4.340 0.066 0.000 0.264 180 R C -2.399 174.049 176.300 0.246 0.000 1.026 180 R CA -0.499 55.710 56.100 0.183 0.000 1.121 180 R CB -0.147 30.213 30.300 0.100 0.000 0.999 180 R HN 0.230 nan 8.270 nan 0.000 0.449 181 P HA 0.011 nan 4.420 nan 0.000 0.268 181 P C -0.788 176.456 177.300 -0.094 0.000 1.205 181 P CA 0.077 63.122 63.100 -0.092 0.000 0.771 181 P CB 0.496 32.149 31.700 -0.078 0.000 0.858 182 L N 2.270 123.389 121.223 -0.174 0.000 2.289 182 L HA 0.335 4.714 4.340 0.066 0.000 0.285 182 L C 1.029 177.834 176.870 -0.108 0.000 1.049 182 L CA -0.624 54.144 54.840 -0.120 0.000 0.804 182 L CB 0.794 42.783 42.059 -0.117 0.000 1.195 182 L HN 0.358 nan 8.230 nan 0.000 0.428 183 E N 0.954 121.086 120.200 -0.114 0.000 2.392 183 E HA -0.084 4.306 4.350 0.066 0.000 0.259 183 E C 0.138 176.681 176.600 -0.095 0.000 1.108 183 E CA -0.128 56.220 56.400 -0.088 0.000 0.916 183 E CB 1.121 30.768 29.700 -0.088 0.000 0.989 183 E HN 0.561 nan 8.360 nan 0.000 0.432 184 D N 0.878 121.290 120.400 0.020 0.000 2.092 184 D HA -0.244 4.436 4.640 0.066 0.000 0.193 184 D C 1.783 178.093 176.300 0.017 0.000 0.994 184 D CA 1.668 55.723 54.000 0.092 0.000 0.828 184 D CB -0.007 40.873 40.800 0.135 0.000 0.963 184 D HN 0.632 nan 8.370 nan 0.000 0.450 185 H N -0.030 119.060 119.070 0.033 0.000 2.541 185 H HA -0.027 4.570 4.556 0.069 0.000 0.289 185 H C 1.102 176.438 175.328 0.013 0.000 1.054 185 H CA 1.168 57.227 56.048 0.018 0.000 1.250 185 H CB -0.179 29.592 29.762 0.014 0.000 1.369 185 H HN 0.371 nan 8.280 nan 0.000 0.578 186 E N 0.749 120.709 120.200 -0.400 0.000 2.442 186 E HA 0.172 4.561 4.350 0.066 0.000 0.195 186 E C 0.266 176.802 176.600 -0.106 0.000 1.030 186 E CA -0.180 56.071 56.400 -0.249 0.000 0.869 186 E CB 0.434 29.960 29.700 -0.291 0.000 0.857 186 E HN 0.467 nan 8.360 nan 0.000 0.505 187 I N 2.502 123.015 120.570 -0.096 0.000 2.347 187 I HA 0.007 4.217 4.170 0.066 0.000 0.294 187 I C -0.034 176.054 176.117 -0.047 0.000 1.090 187 I CA -0.463 60.784 61.300 -0.088 0.000 1.314 187 I CB 0.790 38.699 38.000 -0.152 0.000 1.423 187 I HN -0.201 nan 8.210 nan 0.000 0.503 188 V N 7.179 127.079 119.914 -0.023 0.000 2.694 188 V HA -0.009 4.151 4.120 0.066 0.000 0.306 188 V C 0.474 176.562 176.094 -0.011 0.000 1.054 188 V CA 0.271 62.575 62.300 0.007 0.000 1.161 188 V CB 0.276 32.118 31.823 0.032 0.000 0.916 188 V HN 0.601 nan 8.190 nan 0.000 0.490 189 R N 3.374 123.869 120.500 -0.008 0.000 2.670 189 R HA 0.656 5.035 4.340 0.066 0.000 0.289 189 R C -0.571 175.731 176.300 0.004 0.000 0.965 189 R CA -0.572 55.482 56.100 -0.077 0.000 0.899 189 R CB 1.569 31.813 30.300 -0.094 0.000 1.173 189 R HN 0.612 nan 8.270 nan 0.000 0.456 190 F N -0.406 119.534 119.950 -0.018 0.000 2.457 190 F HA 0.612 5.179 4.527 0.067 0.000 0.330 190 F C -0.143 175.647 175.800 -0.016 0.000 1.069 190 F CA -1.065 56.926 58.000 -0.015 0.000 1.009 190 F CB 0.932 39.921 39.000 -0.018 0.000 1.276 190 F HN 0.148 nan 8.300 nan 0.000 0.492 191 N N 1.870 120.723 118.700 0.255 0.000 2.422 191 N HA 0.259 5.039 4.740 0.066 0.000 0.266 191 N C -0.736 174.895 175.510 0.202 0.000 1.007 191 N CA -0.445 52.678 53.050 0.120 0.000 0.941 191 N CB 1.101 39.637 38.487 0.082 0.000 1.115 191 N HN 0.543 nan 8.380 nan 0.000 0.492 192 R N 2.360 122.907 120.500 0.078 0.000 2.442 192 R HA 0.175 4.555 4.340 0.066 0.000 0.291 192 R C -1.783 174.564 176.300 0.078 0.000 1.069 192 R CA -1.063 55.104 56.100 0.111 0.000 1.022 192 R CB 0.171 30.480 30.300 0.015 0.000 0.976 192 R HN 0.363 nan 8.270 nan 0.000 0.443 193 P HA 0.016 nan 4.420 nan 0.000 0.263 193 P C -0.949 176.372 177.300 0.035 0.000 1.195 193 P CA -0.003 63.125 63.100 0.048 0.000 0.762 193 P CB 0.881 32.603 31.700 0.038 0.000 0.799 194 A N 3.815 126.651 122.820 0.026 0.000 2.316 194 A HA 0.419 4.779 4.320 0.066 0.000 0.284 194 A C 0.010 177.607 177.584 0.022 0.000 1.115 194 A CA -0.643 51.406 52.037 0.020 0.000 0.812 194 A CB 0.627 19.633 19.000 0.011 0.000 1.064 194 A HN 0.392 nan 8.150 nan 0.000 0.489 195 V N 3.155 123.083 119.914 0.024 0.000 2.432 195 V HA 0.243 4.403 4.120 0.066 0.000 0.271 195 V C -0.189 175.912 176.094 0.012 0.000 1.046 195 V CA -0.347 61.967 62.300 0.024 0.000 0.945 195 V CB 0.765 32.609 31.823 0.034 0.000 0.992 195 V HN 0.847 nan 8.190 nan 0.000 0.471 196 E N 4.412 124.619 120.200 0.010 0.000 2.133 196 E HA 0.278 4.668 4.350 0.066 0.000 0.274 196 E C -0.457 176.145 176.600 0.002 0.000 0.930 196 E CA -0.531 55.872 56.400 0.005 0.000 0.770 196 E CB 1.767 31.471 29.700 0.006 0.000 1.104 196 E HN 0.604 nan 8.360 nan 0.000 0.403 197 Q N 1.869 121.667 119.800 -0.002 0.000 3.107 197 Q HA 0.004 4.384 4.340 0.066 0.000 0.268 197 Q C -0.402 175.596 176.000 -0.004 0.000 1.382 197 Q CA 0.001 55.801 55.803 -0.005 0.000 0.927 197 Q CB -0.387 28.345 28.738 -0.009 0.000 1.755 197 Q HN 0.307 nan 8.270 nan 0.000 0.545 198 D N 0.828 121.227 120.400 -0.001 0.000 2.374 198 D HA 0.315 4.994 4.640 0.066 0.000 0.240 198 D C 0.865 177.164 176.300 -0.002 0.000 1.229 198 D CA 0.825 54.824 54.000 -0.001 0.000 0.895 198 D CB 0.223 41.024 40.800 0.002 0.000 1.046 198 D HN 0.510 nan 8.370 nan 0.000 0.498 199 G N 4.287 113.085 108.800 -0.003 0.000 2.525 199 G HA2 -0.276 3.723 3.960 0.066 0.000 0.248 199 G HA3 -0.276 3.723 3.960 0.066 0.000 0.248 199 G C 0.747 175.643 174.900 -0.006 0.000 1.238 199 G CA 0.123 45.220 45.100 -0.004 0.000 0.926 199 G HN 0.493 nan 8.290 nan 0.000 0.574 200 E N 0.792 120.988 120.200 -0.007 0.000 2.274 200 E HA 0.246 4.635 4.350 0.066 0.000 0.194 200 E C 1.806 178.401 176.600 -0.009 0.000 0.996 200 E CA 0.925 57.319 56.400 -0.009 0.000 0.840 200 E CB -0.275 29.420 29.700 -0.009 0.000 0.772 200 E HN 1.052 nan 8.360 nan 0.000 0.491 201 A N 1.314 124.131 122.820 -0.005 0.000 2.366 201 A HA 0.389 4.748 4.320 0.066 0.000 0.250 201 A C -0.010 177.572 177.584 -0.004 0.000 1.099 201 A CA -0.055 51.980 52.037 -0.002 0.000 0.794 201 A CB 0.267 19.268 19.000 0.003 0.000 1.056 201 A HN 0.174 nan 8.150 nan 0.000 0.499 202 L N 0.967 122.189 121.223 -0.001 0.000 2.446 202 L HA 0.344 4.724 4.340 0.066 0.000 0.268 202 L C -0.984 175.891 176.870 0.008 0.000 0.975 202 L CA -0.656 54.184 54.840 -0.000 0.000 0.848 202 L CB 1.919 43.974 42.059 -0.007 0.000 1.225 202 L HN 0.437 nan 8.230 nan 0.000 0.410 203 V N 2.263 122.184 119.914 0.011 0.000 2.461 203 V HA 0.799 4.958 4.120 0.066 0.000 0.275 203 V C 0.660 176.766 176.094 0.020 0.000 1.047 203 V CA 0.013 62.323 62.300 0.015 0.000 0.955 203 V CB 0.739 32.570 31.823 0.014 0.000 0.988 203 V HN 0.916 nan 8.190 nan 0.000 0.471 204 G N 3.062 111.876 108.800 0.024 0.000 3.039 204 G HA2 0.687 4.686 3.960 0.066 0.000 0.202 204 G HA3 0.687 4.686 3.960 0.066 0.000 0.202 204 G C -1.315 173.601 174.900 0.027 0.000 1.151 204 G CA -0.419 44.698 45.100 0.028 0.000 0.836 204 G HN 0.632 nan 8.290 nan 0.000 0.598 205 V N -0.625 119.306 119.914 0.027 0.000 3.087 205 V HA 0.482 4.642 4.120 0.066 0.000 0.306 205 V C -0.679 175.429 176.094 0.024 0.000 1.187 205 V CA -0.645 61.669 62.300 0.023 0.000 0.999 205 V CB 2.244 34.078 31.823 0.018 0.000 1.049 205 V HN 0.588 nan 8.190 nan 0.000 0.431 206 V N 4.892 124.821 119.914 0.025 0.000 2.403 206 V HA 0.113 4.273 4.120 0.066 0.000 0.265 206 V C 1.489 177.595 176.094 0.020 0.000 1.034 206 V CA 1.065 63.381 62.300 0.026 0.000 1.036 206 V CB 0.780 32.614 31.823 0.018 0.000 1.032 206 V HN 1.121 nan 8.190 nan 0.000 0.478 207 S N 3.647 119.365 115.700 0.029 0.000 2.436 207 S HA 0.383 4.893 4.470 0.066 0.000 0.228 207 S C 0.694 175.311 174.600 0.029 0.000 1.014 207 S CA 0.414 58.620 58.200 0.009 0.000 0.950 207 S CB 0.232 63.410 63.200 -0.037 0.000 0.784 207 S HN 1.239 nan 8.310 nan 0.000 0.504 208 A N 0.389 123.241 122.820 0.053 0.000 2.586 208 A HA 0.614 4.974 4.320 0.066 0.000 0.291 208 A C -1.445 176.047 177.584 -0.154 0.000 1.062 208 A CA -0.900 51.126 52.037 -0.017 0.000 0.666 208 A CB 0.549 19.564 19.000 0.026 0.000 1.281 208 A HN 0.180 nan 8.150 nan 0.000 0.421 209 I N 1.604 122.005 120.570 -0.282 0.000 2.331 209 I HA 0.273 4.483 4.170 0.066 0.000 0.292 209 I C -0.257 175.377 176.117 -0.804 0.000 0.998 209 I CA -0.187 60.791 61.300 -0.537 0.000 1.267 209 I CB 1.116 38.757 38.000 -0.598 0.000 1.386 209 I HN 0.774 nan 8.210 nan 0.000 0.476 210 D N 6.559 126.432 120.400 -0.877 0.000 2.402 210 D HA 0.094 4.774 4.640 0.066 0.000 0.235 210 D C 0.035 176.050 176.300 -0.476 0.000 1.226 210 D CA -0.022 53.449 54.000 -0.881 0.000 0.918 210 D CB 0.206 40.382 40.800 -1.039 0.000 1.043 210 D HN 0.286 nan 8.370 nan 0.000 0.506 211 H N 3.849 122.781 119.070 -0.229 0.000 2.562 211 H HA 0.219 4.814 4.556 0.066 0.000 0.352 211 H C -1.510 173.652 175.328 -0.275 0.000 1.125 211 H CA -1.446 54.516 56.048 -0.143 0.000 1.379 211 H CB 1.202 30.915 29.762 -0.081 0.000 1.464 211 H HN 0.459 nan 8.280 nan 0.000 0.563 212 P HA 0.114 nan 4.420 nan 0.000 0.263 212 P C 0.351 177.513 177.300 -0.230 0.000 1.448 212 P CA 0.138 63.083 63.100 -0.258 0.000 0.983 212 P CB -0.029 31.430 31.700 -0.401 0.000 1.481 213 F N 0.120 120.120 119.950 0.083 0.000 2.530 213 F HA 0.342 4.909 4.527 0.066 0.000 0.292 213 F C 1.978 177.754 175.800 -0.040 0.000 1.109 213 F CA 0.939 58.950 58.000 0.018 0.000 1.450 213 F CB -0.890 38.049 39.000 -0.101 0.000 1.114 213 F HN 0.112 nan 8.300 nan 0.000 0.560 214 G N 0.462 109.156 108.800 -0.177 0.000 2.132 214 G HA2 -0.261 3.739 3.960 0.066 0.000 0.234 214 G HA3 -0.261 3.739 3.960 0.066 0.000 0.234 214 G C -0.026 174.684 174.900 -0.316 0.000 0.989 214 G CA -0.257 44.445 45.100 -0.663 0.000 0.676 214 G HN 0.276 nan 8.290 nan 0.000 0.522 215 N N -0.300 118.320 118.700 -0.134 0.000 2.415 215 N HA 0.365 5.145 4.740 0.066 0.000 0.248 215 N C 0.247 175.677 175.510 -0.133 0.000 1.271 215 N CA 0.321 53.380 53.050 0.014 0.000 0.913 215 N CB 1.444 40.096 38.487 0.275 0.000 1.129 215 N HN 0.173 nan 8.380 nan 0.000 0.444 216 V N 1.421 121.345 119.914 0.017 0.000 2.384 216 V HA 0.299 4.459 4.120 0.066 0.000 0.287 216 V C -0.679 175.542 176.094 0.211 0.000 1.020 216 V CA -0.789 61.505 62.300 -0.009 0.000 0.850 216 V CB 0.836 32.634 31.823 -0.042 0.000 0.987 216 V HN 0.524 nan 8.190 nan 0.000 0.436 217 W N 2.938 124.194 121.300 -0.074 0.000 2.529 217 W HA 0.663 5.362 4.660 0.066 0.000 0.321 217 W C 0.536 177.005 176.519 -0.085 0.000 1.047 217 W CA -1.005 56.292 57.345 -0.080 0.000 1.216 217 W CB 1.753 31.178 29.460 -0.058 0.000 1.357 217 W HN 0.668 nan 8.180 nan 0.000 0.489 218 T N -0.496 114.127 114.554 0.115 0.000 2.945 218 T HA 0.211 4.601 4.350 0.066 0.000 0.286 218 T C 0.845 175.562 174.700 0.029 0.000 1.025 218 T CA -0.787 61.347 62.100 0.056 0.000 1.039 218 T CB 1.319 70.210 68.868 0.039 0.000 1.068 218 T HN 0.415 nan 8.240 nan 0.000 0.497 219 N N 1.165 119.874 118.700 0.014 0.000 2.485 219 N HA 0.002 4.782 4.740 0.066 0.000 0.199 219 N C -0.044 175.620 175.510 0.257 0.000 1.236 219 N CA -0.134 52.934 53.050 0.029 0.000 0.852 219 N CB -0.469 38.017 38.487 -0.002 0.000 1.018 219 N HN 0.715 nan 8.380 nan 0.000 0.457 220 I N 1.944 122.649 120.570 0.225 0.000 2.278 220 I HA 0.031 4.241 4.170 0.066 0.000 0.296 220 I C 0.485 176.694 176.117 0.154 0.000 1.121 220 I CA -0.545 60.845 61.300 0.151 0.000 1.267 220 I CB -0.333 37.693 38.000 0.043 0.000 1.447 220 I HN 0.057 nan 8.210 nan 0.000 0.509 221 H N 5.668 124.712 119.070 -0.043 0.000 2.679 221 H HA 0.103 4.699 4.556 0.067 0.000 0.369 221 H C 1.454 176.578 175.328 -0.340 0.000 1.178 221 H CA -0.009 55.750 56.048 -0.480 0.000 1.419 221 H CB 0.877 30.320 29.762 -0.531 0.000 1.458 221 H HN 0.541 nan 8.280 nan 0.000 0.605 222 R N 0.676 120.632 120.500 -0.907 0.000 2.112 222 R HA -0.219 4.160 4.340 0.066 0.000 0.242 222 R C 1.755 177.845 176.300 -0.349 0.000 1.137 222 R CA 2.252 57.993 56.100 -0.597 0.000 0.944 222 R CB -1.510 28.407 30.300 -0.639 0.000 0.857 222 R HN 0.737 nan 8.270 nan 0.000 0.435 223 T N -0.381 114.018 114.554 -0.258 0.000 2.685 223 T HA -0.217 4.172 4.350 0.066 0.000 0.268 223 T C 1.471 176.127 174.700 -0.073 0.000 1.034 223 T CA 1.738 63.785 62.100 -0.089 0.000 1.149 223 T CB -0.652 68.233 68.868 0.028 0.000 0.860 223 T HN 0.328 nan 8.240 nan 0.000 0.449 224 D N 1.263 121.634 120.400 -0.049 0.000 2.182 224 D HA -0.022 4.658 4.640 0.066 0.000 0.201 224 D C 2.175 178.433 176.300 -0.070 0.000 0.986 224 D CA 0.894 54.869 54.000 -0.041 0.000 0.847 224 D CB -0.169 40.627 40.800 -0.007 0.000 0.942 224 D HN 0.401 nan 8.370 nan 0.000 0.467 225 L N 0.915 122.068 121.223 -0.116 0.000 2.068 225 L HA -0.095 4.285 4.340 0.066 0.000 0.204 225 L C 2.447 179.245 176.870 -0.120 0.000 1.076 225 L CA 0.848 55.611 54.840 -0.128 0.000 0.753 225 L CB -0.385 41.561 42.059 -0.189 0.000 0.910 225 L HN 0.054 nan 8.230 nan 0.000 0.439 226 E N 1.465 121.583 120.200 -0.138 0.000 2.515 226 E HA -0.207 4.182 4.350 0.066 0.000 0.201 226 E C 1.365 177.915 176.600 -0.083 0.000 1.071 226 E CA 0.671 57.000 56.400 -0.119 0.000 0.880 226 E CB -0.011 29.608 29.700 -0.134 0.000 0.828 226 E HN 0.571 nan 8.360 nan 0.000 0.540 227 K N -0.328 120.029 120.400 -0.071 0.000 2.374 227 K HA 0.317 4.677 4.320 0.066 0.000 0.202 227 K C 1.310 177.884 176.600 -0.045 0.000 1.040 227 K CA 0.386 56.642 56.287 -0.052 0.000 1.085 227 K CB 0.768 33.240 32.500 -0.045 0.000 0.873 227 K HN 0.069 nan 8.250 nan 0.000 0.539 228 A N 0.989 123.779 122.820 -0.050 0.000 2.348 228 A HA 0.497 4.856 4.320 0.066 0.000 0.224 228 A C 1.383 178.942 177.584 -0.042 0.000 1.227 228 A CA 0.543 52.556 52.037 -0.041 0.000 0.885 228 A CB -0.076 18.901 19.000 -0.039 0.000 0.933 228 A HN 0.561 nan 8.150 nan 0.000 0.506 229 G N -0.013 108.757 108.800 -0.051 0.000 2.850 229 G HA2 -0.214 3.785 3.960 0.066 0.000 0.207 229 G HA3 -0.214 3.785 3.960 0.066 0.000 0.207 229 G C 0.293 175.155 174.900 -0.065 0.000 1.302 229 G CA -0.279 44.791 45.100 -0.049 0.000 0.832 229 G HN 0.556 nan 8.290 nan 0.000 0.543 230 I N 3.080 123.609 120.570 -0.069 0.000 3.352 230 I HA 0.218 4.428 4.170 0.066 0.000 0.344 230 I C 1.304 177.342 176.117 -0.132 0.000 1.229 230 I CA 1.556 62.803 61.300 -0.088 0.000 1.458 230 I CB -0.213 37.732 38.000 -0.092 0.000 1.321 230 I HN 0.664 nan 8.210 nan 0.000 0.494 231 G N 4.855 113.578 108.800 -0.128 0.000 2.813 231 G HA2 0.529 4.528 3.960 0.066 0.000 0.288 231 G HA3 0.529 4.528 3.960 0.066 0.000 0.288 231 G C -1.252 173.567 174.900 -0.134 0.000 1.409 231 G CA -0.804 44.175 45.100 -0.202 0.000 0.849 231 G HN 0.273 nan 8.290 nan 0.000 0.500 232 Y N 0.177 120.445 120.300 -0.052 0.000 2.903 232 Y HA 0.253 4.843 4.550 0.066 0.000 0.338 232 Y C 1.835 177.717 175.900 -0.031 0.000 1.265 232 Y CA 2.013 60.087 58.100 -0.042 0.000 1.532 232 Y CB 0.580 39.014 38.460 -0.043 0.000 1.293 232 Y HN 1.341 nan 8.280 nan 0.000 0.609 233 G N 0.402 109.304 108.800 0.170 0.000 2.284 233 G HA2 -0.222 3.778 3.960 0.066 0.000 0.230 233 G HA3 -0.222 3.778 3.960 0.066 0.000 0.230 233 G C 0.379 175.309 174.900 0.051 0.000 1.021 233 G CA -0.190 44.959 45.100 0.082 0.000 0.619 233 G HN 1.153 nan 8.290 nan 0.000 0.510 234 A N 0.749 123.591 122.820 0.037 0.000 2.477 234 A HA 0.640 4.999 4.320 0.066 0.000 0.246 234 A C 0.703 178.299 177.584 0.020 0.000 1.078 234 A CA 0.389 52.435 52.037 0.015 0.000 0.770 234 A CB 0.117 19.112 19.000 -0.009 0.000 1.011 234 A HN 0.550 nan 8.150 nan 0.000 0.494 235 R N 1.426 121.937 120.500 0.018 0.000 2.267 235 R HA 0.454 4.834 4.340 0.066 0.000 0.319 235 R C -0.828 175.484 176.300 0.020 0.000 1.067 235 R CA 0.164 56.279 56.100 0.024 0.000 0.936 235 R CB 0.391 30.704 30.300 0.022 0.000 1.006 235 R HN 0.660 nan 8.270 nan 0.000 0.452 236 L N 2.881 124.121 121.223 0.029 0.000 2.346 236 L HA 0.558 4.938 4.340 0.066 0.000 0.274 236 L C 0.048 176.945 176.870 0.046 0.000 1.007 236 L CA -0.993 53.862 54.840 0.026 0.000 0.818 236 L CB 1.981 44.049 42.059 0.015 0.000 1.284 236 L HN 0.457 nan 8.230 nan 0.000 0.424 237 R N 2.609 123.134 120.500 0.043 0.000 2.255 237 R HA 0.586 4.966 4.340 0.066 0.000 0.326 237 R C -1.466 174.878 176.300 0.072 0.000 0.986 237 R CA -0.623 55.514 56.100 0.062 0.000 0.847 237 R CB 1.137 31.461 30.300 0.040 0.000 1.111 237 R HN 0.445 nan 8.270 nan 0.000 0.452 238 L N 3.509 124.807 121.223 0.124 0.000 2.341 238 L HA 0.516 4.896 4.340 0.066 0.000 0.278 238 L C -1.229 175.768 176.870 0.212 0.000 1.005 238 L CA 0.030 54.944 54.840 0.124 0.000 0.818 238 L CB 2.399 44.502 42.059 0.073 0.000 1.259 238 L HN 0.639 nan 8.230 nan 0.000 0.418 239 T N 6.331 120.976 114.554 0.150 0.000 2.963 239 T HA 0.532 4.922 4.350 0.066 0.000 0.328 239 T C -0.305 174.476 174.700 0.135 0.000 1.048 239 T CA -0.312 61.881 62.100 0.154 0.000 1.033 239 T CB 0.362 69.278 68.868 0.079 0.000 1.010 239 T HN 0.429 nan 8.240 nan 0.000 0.469 240 L N 2.512 123.852 121.223 0.196 0.000 2.357 240 L HA 0.457 4.837 4.340 0.066 0.000 0.273 240 L C 1.141 178.076 176.870 0.107 0.000 1.080 240 L CA -0.457 54.466 54.840 0.139 0.000 0.803 240 L CB 0.454 42.609 42.059 0.161 0.000 1.174 240 L HN 0.570 nan 8.230 nan 0.000 0.443 241 D N 1.210 121.656 120.400 0.076 0.000 2.978 241 D HA -0.219 4.460 4.640 0.066 0.000 0.205 241 D C 1.131 177.458 176.300 0.045 0.000 1.093 241 D CA 1.661 55.697 54.000 0.060 0.000 1.006 241 D CB -0.689 40.153 40.800 0.070 0.000 1.116 241 D HN 1.073 nan 8.370 nan 0.000 0.419 242 G N -1.722 107.105 108.800 0.045 0.000 2.284 242 G HA2 -0.362 3.638 3.960 0.066 0.000 0.247 242 G HA3 -0.362 3.638 3.960 0.066 0.000 0.247 242 G C 1.090 176.003 174.900 0.021 0.000 1.012 242 G CA 1.549 46.667 45.100 0.031 0.000 0.618 242 G HN 1.377 nan 8.290 nan 0.000 0.521 243 V N -2.284 117.642 119.914 0.019 0.000 3.473 243 V HA 0.558 4.717 4.120 0.066 0.000 0.253 243 V C 1.309 177.381 176.094 -0.036 0.000 1.340 243 V CA 0.339 62.636 62.300 -0.006 0.000 1.103 243 V CB 0.178 31.996 31.823 -0.010 0.000 0.881 243 V HN 0.264 nan 8.190 nan 0.000 0.451 244 L N 3.954 125.165 121.223 -0.020 0.000 2.462 244 L HA 0.381 4.760 4.340 0.066 0.000 0.283 244 L C -2.200 174.591 176.870 -0.131 0.000 1.166 244 L CA -1.294 53.478 54.840 -0.112 0.000 0.964 244 L CB 0.646 42.724 42.059 0.031 0.000 1.294 244 L HN 0.256 nan 8.230 nan 0.000 0.449 245 P HA 0.414 nan 4.420 nan 0.000 0.279 245 P C -1.042 176.031 177.300 -0.378 0.000 1.282 245 P CA -0.347 62.676 63.100 -0.128 0.000 0.788 245 P CB 0.798 32.439 31.700 -0.098 0.000 1.139 246 F N -1.469 118.477 119.950 -0.007 0.000 2.639 246 F HA 0.298 4.865 4.527 0.066 0.000 0.320 246 F C -0.266 175.540 175.800 0.009 0.000 1.128 246 F CA -0.327 57.673 58.000 0.001 0.000 1.037 246 F CB 1.953 40.959 39.000 0.010 0.000 1.288 246 F HN 0.182 nan 8.300 nan 0.000 0.463 247 E N 2.194 122.515 120.200 0.201 0.000 2.234 247 E HA 0.887 5.276 4.350 0.066 0.000 0.266 247 E C -1.278 175.395 176.600 0.122 0.000 0.877 247 E CA -1.021 55.453 56.400 0.123 0.000 0.758 247 E CB 2.476 32.214 29.700 0.063 0.000 1.170 247 E HN 0.690 nan 8.360 nan 0.000 0.415 248 A N 3.513 126.391 122.820 0.097 0.000 2.590 248 A HA 0.570 4.930 4.320 0.066 0.000 0.294 248 A C -2.916 174.708 177.584 0.066 0.000 1.046 248 A CA -1.275 50.813 52.037 0.086 0.000 0.684 248 A CB 1.389 20.451 19.000 0.104 0.000 1.279 248 A HN 0.352 nan 8.150 nan 0.000 0.415 249 P HA 0.440 nan 4.420 nan 0.000 0.281 249 P C -0.522 176.821 177.300 0.072 0.000 1.249 249 P CA -0.391 62.743 63.100 0.056 0.000 0.810 249 P CB 0.775 32.505 31.700 0.049 0.000 1.008 250 L N 3.130 124.395 121.223 0.070 0.000 2.418 250 L HA 0.289 4.669 4.340 0.066 0.000 0.274 250 L C 0.336 177.332 176.870 0.211 0.000 1.135 250 L CA 1.123 56.020 54.840 0.094 0.000 0.870 250 L CB -0.559 41.506 42.059 0.011 0.000 1.154 250 L HN 0.591 nan 8.230 nan 0.000 0.462 251 T N 1.924 116.614 114.554 0.228 0.000 2.901 251 T HA 0.582 4.972 4.350 0.066 0.000 0.293 251 T C -2.194 172.605 174.700 0.166 0.000 1.084 251 T CA -1.704 60.503 62.100 0.178 0.000 1.008 251 T CB 1.685 70.571 68.868 0.031 0.000 1.170 251 T HN 0.302 nan 8.240 nan 0.000 0.509 252 P HA 0.088 nan 4.420 nan 0.000 0.217 252 P C 0.625 177.835 177.300 -0.151 0.000 1.150 252 P CA 1.053 64.013 63.100 -0.233 0.000 0.832 252 P CB 0.140 31.561 31.700 -0.465 0.000 0.787 253 T N -4.078 110.325 114.554 -0.250 0.000 2.654 253 T HA 0.407 4.796 4.350 0.066 0.000 0.289 253 T C 0.081 174.456 174.700 -0.540 0.000 1.062 253 T CA -0.602 61.211 62.100 -0.479 0.000 1.041 253 T CB -0.050 68.661 68.868 -0.263 0.000 1.417 253 T HN -0.331 nan 8.240 nan 0.000 0.510 254 F N 1.004 120.790 119.950 -0.272 0.000 2.118 254 F HA 0.240 4.807 4.527 0.066 0.000 0.293 254 F C 2.810 178.535 175.800 -0.125 0.000 1.102 254 F CA 1.008 58.863 58.000 -0.240 0.000 1.247 254 F CB -1.002 37.844 39.000 -0.256 0.000 1.017 254 F HN 0.612 nan 8.300 nan 0.000 0.475 255 A N 0.078 122.958 122.820 0.100 0.000 2.139 255 A HA -0.201 4.159 4.320 0.066 0.000 0.221 255 A C 1.635 179.226 177.584 0.011 0.000 1.159 255 A CA 1.903 53.966 52.037 0.044 0.000 0.662 255 A CB -0.913 18.103 19.000 0.027 0.000 0.796 255 A HN 0.336 nan 8.150 nan 0.000 0.463 256 D N 0.054 120.443 120.400 -0.017 0.000 2.310 256 D HA 0.007 4.687 4.640 0.066 0.000 0.212 256 D C 1.916 178.219 176.300 0.005 0.000 0.965 256 D CA 1.096 55.083 54.000 -0.022 0.000 0.879 256 D CB -0.231 40.539 40.800 -0.051 0.000 0.921 256 D HN 0.508 nan 8.370 nan 0.000 0.510 257 A N 0.004 122.838 122.820 0.023 0.000 2.119 257 A HA 0.348 4.708 4.320 0.066 0.000 0.217 257 A C 1.651 179.260 177.584 0.041 0.000 1.153 257 A CA 1.539 53.603 52.037 0.044 0.000 0.692 257 A CB -0.141 18.899 19.000 0.068 0.000 0.799 257 A HN 0.336 nan 8.150 nan 0.000 0.458 258 G N -0.263 108.556 108.800 0.031 0.000 2.936 258 G HA2 -0.207 3.792 3.960 0.066 0.000 0.237 258 G HA3 -0.207 3.792 3.960 0.066 0.000 0.237 258 G C -0.155 174.763 174.900 0.030 0.000 1.403 258 G CA -0.116 45.001 45.100 0.027 0.000 1.011 258 G HN 0.761 nan 8.290 nan 0.000 0.568 259 E N 0.895 121.114 120.200 0.033 0.000 2.392 259 E HA 0.534 4.923 4.350 0.066 0.000 0.259 259 E C 0.213 176.835 176.600 0.038 0.000 1.108 259 E CA -0.579 55.840 56.400 0.032 0.000 0.916 259 E CB 1.139 30.857 29.700 0.031 0.000 0.989 259 E HN 0.514 nan 8.360 nan 0.000 0.432 260 I N 1.571 122.160 120.570 0.032 0.000 2.775 260 I HA -0.010 4.200 4.170 0.066 0.000 0.290 260 I C 1.502 177.647 176.117 0.047 0.000 1.203 260 I CA 1.721 63.040 61.300 0.033 0.000 1.433 260 I CB 0.057 38.071 38.000 0.023 0.000 1.354 260 I HN 0.952 nan 8.210 nan 0.000 0.579 261 G N 3.971 112.806 108.800 0.058 0.000 2.345 261 G HA2 -0.273 3.726 3.960 0.066 0.000 0.218 261 G HA3 -0.273 3.726 3.960 0.066 0.000 0.218 261 G C 0.356 175.317 174.900 0.101 0.000 1.058 261 G CA -0.297 44.852 45.100 0.082 0.000 0.632 261 G HN 0.574 nan 8.290 nan 0.000 0.508 262 N N 1.617 120.369 118.700 0.088 0.000 2.292 262 N HA 0.267 5.047 4.740 0.066 0.000 0.242 262 N C 0.699 176.279 175.510 0.117 0.000 1.243 262 N CA 0.246 53.354 53.050 0.097 0.000 0.851 262 N CB 0.303 38.836 38.487 0.076 0.000 1.093 262 N HN 0.312 nan 8.380 nan 0.000 0.450 263 I N 1.212 121.864 120.570 0.136 0.000 2.496 263 I HA 0.187 4.397 4.170 0.066 0.000 0.285 263 I C 0.549 176.741 176.117 0.125 0.000 1.080 263 I CA -0.510 60.877 61.300 0.147 0.000 1.404 263 I CB -0.307 37.816 38.000 0.205 0.000 1.403 263 I HN 0.435 nan 8.210 nan 0.000 0.539 264 A N 8.169 131.070 122.820 0.136 0.000 2.304 264 A HA 0.733 5.092 4.320 0.066 0.000 0.314 264 A C -0.350 177.364 177.584 0.216 0.000 1.187 264 A CA -0.564 51.553 52.037 0.135 0.000 0.810 264 A CB 0.600 19.634 19.000 0.057 0.000 1.183 264 A HN 0.618 nan 8.150 nan 0.000 0.487 265 I N 3.489 124.158 120.570 0.165 0.000 2.331 265 I HA 0.528 4.738 4.170 0.066 0.000 0.292 265 I C -0.278 175.954 176.117 0.192 0.000 0.998 265 I CA -0.389 60.996 61.300 0.142 0.000 1.267 265 I CB 0.583 38.615 38.000 0.053 0.000 1.386 265 I HN 0.796 nan 8.210 nan 0.000 0.476 266 Y N 4.105 124.373 120.300 -0.053 0.000 2.670 266 Y HA 0.705 5.295 4.550 0.066 0.000 0.334 266 Y C -1.788 174.057 175.900 -0.092 0.000 1.185 266 Y CA -1.521 56.538 58.100 -0.068 0.000 1.053 266 Y CB 1.072 39.428 38.460 -0.173 0.000 1.298 266 Y HN 0.218 nan 8.280 nan 0.000 0.459 267 L N 3.866 125.019 121.223 -0.118 0.000 2.265 267 L HA 0.326 4.705 4.340 0.066 0.000 0.288 267 L C -0.173 176.585 176.870 -0.186 0.000 1.058 267 L CA -0.746 53.933 54.840 -0.268 0.000 0.809 267 L CB 0.809 42.736 42.059 -0.221 0.000 1.179 267 L HN 0.817 nan 8.230 nan 0.000 0.429 268 N N 1.026 119.492 118.700 -0.390 0.000 2.260 268 N HA -0.074 4.705 4.740 0.066 0.000 0.230 268 N C 0.908 176.339 175.510 -0.133 0.000 1.323 268 N CA 0.103 53.016 53.050 -0.228 0.000 0.897 268 N CB 0.353 38.384 38.487 -0.760 0.000 1.146 268 N HN 0.539 nan 8.380 nan 0.000 0.460 269 S N -1.763 113.911 115.700 -0.044 0.000 2.603 269 S HA 0.033 4.543 4.470 0.066 0.000 0.229 269 S C 0.751 175.350 174.600 -0.002 0.000 0.972 269 S CA -0.007 58.209 58.200 0.026 0.000 0.935 269 S CB -0.312 62.965 63.200 0.128 0.000 0.769 269 S HN 0.544 nan 8.310 nan 0.000 0.536 270 R N 0.168 120.606 120.500 -0.104 0.000 2.437 270 R HA 0.361 4.741 4.340 0.066 0.000 0.257 270 R C 1.507 177.820 176.300 0.022 0.000 0.927 270 R CA 0.525 56.634 56.100 0.014 0.000 1.078 270 R CB -0.294 30.012 30.300 0.010 0.000 1.161 270 R HN 0.568 nan 8.270 nan 0.000 0.529 271 G N 0.508 109.214 108.800 -0.157 0.000 2.179 271 G HA2 -0.270 3.730 3.960 0.066 0.000 0.220 271 G HA3 -0.270 3.730 3.960 0.066 0.000 0.220 271 G C -0.350 174.160 174.900 -0.651 0.000 0.990 271 G CA -0.354 44.494 45.100 -0.420 0.000 0.646 271 G HN 0.257 nan 8.290 nan 0.000 0.517 272 Y N -0.385 119.714 120.300 -0.335 0.000 2.352 272 Y HA 0.648 5.237 4.550 0.066 0.000 0.326 272 Y C 0.694 176.368 175.900 -0.376 0.000 1.166 272 Y CA -1.126 56.792 58.100 -0.305 0.000 1.182 272 Y CB 1.285 39.593 38.460 -0.254 0.000 1.216 272 Y HN 0.159 nan 8.280 nan 0.000 0.474 273 L N 2.597 123.735 121.223 -0.141 0.000 2.513 273 L HA 0.233 4.613 4.340 0.066 0.000 0.272 273 L C -0.353 176.382 176.870 -0.225 0.000 1.187 273 L CA 0.688 55.404 54.840 -0.208 0.000 0.895 273 L CB -0.431 41.547 42.059 -0.134 0.000 1.147 273 L HN 0.624 nan 8.230 nan 0.000 0.483 274 S N 5.106 120.552 115.700 -0.423 0.000 2.618 274 S HA 0.732 5.241 4.470 0.066 0.000 0.277 274 S C -1.062 173.317 174.600 -0.369 0.000 1.138 274 S CA -0.596 57.358 58.200 -0.409 0.000 0.844 274 S CB 1.837 64.657 63.200 -0.633 0.000 1.127 274 S HN 0.670 nan 8.310 nan 0.000 0.474 275 I N 0.524 121.058 120.570 -0.060 0.000 2.802 275 I HA 0.828 5.038 4.170 0.066 0.000 0.298 275 I C -1.178 175.059 176.117 0.201 0.000 1.176 275 I CA -0.351 60.986 61.300 0.061 0.000 1.025 275 I CB 1.772 39.673 38.000 -0.165 0.000 1.243 275 I HN 0.927 nan 8.210 nan 0.000 0.424 276 A N 5.685 128.641 122.820 0.226 0.000 2.467 276 A HA 0.726 5.085 4.320 0.066 0.000 0.301 276 A C -1.633 176.052 177.584 0.169 0.000 1.126 276 A CA -0.764 51.411 52.037 0.230 0.000 0.632 276 A CB 1.483 20.745 19.000 0.436 0.000 1.331 276 A HN 0.655 nan 8.150 nan 0.000 0.482 277 R N 0.286 120.873 120.500 0.146 0.000 2.589 277 R HA 0.421 4.801 4.340 0.066 0.000 0.293 277 R C -0.633 175.725 176.300 0.096 0.000 0.963 277 R CA -0.861 55.315 56.100 0.128 0.000 0.905 277 R CB 1.428 31.805 30.300 0.128 0.000 1.144 277 R HN 0.746 nan 8.270 nan 0.000 0.459 278 N N 1.610 120.369 118.700 0.098 0.000 2.429 278 N HA 0.016 4.795 4.740 0.066 0.000 0.271 278 N C -0.157 175.352 175.510 -0.002 0.000 1.272 278 N CA 0.910 54.000 53.050 0.067 0.000 0.921 278 N CB 0.520 39.052 38.487 0.076 0.000 1.128 278 N HN 0.771 nan 8.380 nan 0.000 0.481 279 A N 2.016 124.779 122.820 -0.096 0.000 2.687 279 A HA 0.131 4.491 4.320 0.066 0.000 0.299 279 A C 0.163 177.733 177.584 -0.024 0.000 1.497 279 A CA 1.146 53.130 52.037 -0.089 0.000 0.751 279 A CB -1.981 16.987 19.000 -0.053 0.000 1.048 279 A HN 1.427 nan 8.150 nan 0.000 0.464 280 A N -1.120 121.694 122.820 -0.011 0.000 2.597 280 A HA 0.802 5.162 4.320 0.066 0.000 0.292 280 A C -0.101 177.519 177.584 0.060 0.000 1.057 280 A CA 0.525 52.586 52.037 0.040 0.000 0.674 280 A CB 0.225 19.261 19.000 0.060 0.000 1.278 280 A HN 1.795 nan 8.150 nan 0.000 0.416 281 S N 0.052 115.806 115.700 0.089 0.000 2.513 281 S HA 0.409 4.919 4.470 0.066 0.000 0.276 281 S C 0.741 175.392 174.600 0.084 0.000 1.254 281 S CA -0.370 57.888 58.200 0.097 0.000 1.053 281 S CB 0.579 63.902 63.200 0.204 0.000 0.958 281 S HN 1.374 nan 8.310 nan 0.000 0.491 282 L N 6.337 127.593 121.223 0.056 0.000 2.145 282 L HA 0.413 4.793 4.340 0.066 0.000 0.201 282 L C 2.254 179.201 176.870 0.129 0.000 1.075 282 L CA 2.095 57.016 54.840 0.134 0.000 0.773 282 L CB -1.257 40.840 42.059 0.064 0.000 0.936 282 L HN 0.782 nan 8.230 nan 0.000 0.451 283 A N -1.460 121.302 122.820 -0.097 0.000 1.929 283 A HA -0.133 4.227 4.320 0.066 0.000 0.216 283 A C 2.023 179.522 177.584 -0.142 0.000 1.176 283 A CA 1.350 53.288 52.037 -0.165 0.000 0.628 283 A CB -0.780 17.985 19.000 -0.392 0.000 0.816 283 A HN 0.504 nan 8.150 nan 0.000 0.444 284 Y N 0.087 120.347 120.300 -0.066 0.000 2.153 284 Y HA -0.010 4.580 4.550 0.066 0.000 0.289 284 Y C -0.112 175.652 175.900 -0.227 0.000 1.127 284 Y CA 1.299 59.300 58.100 -0.165 0.000 1.131 284 Y CB -1.891 36.485 38.460 -0.140 0.000 0.995 284 Y HN 0.254 nan 8.280 nan 0.000 0.505 285 P HA -0.178 nan 4.420 nan 0.000 0.216 285 P C 0.461 177.548 177.300 -0.354 0.000 1.150 285 P CA 1.806 64.677 63.100 -0.382 0.000 0.837 285 P CB -0.219 31.016 31.700 -0.775 0.000 0.786 286 Y N -3.776 116.638 120.300 0.190 0.000 2.524 286 Y HA 0.237 4.826 4.550 0.066 0.000 0.266 286 Y C 0.326 176.386 175.900 0.266 0.000 1.180 286 Y CA -0.522 57.705 58.100 0.212 0.000 1.244 286 Y CB -1.539 37.017 38.460 0.160 0.000 1.125 286 Y HN 0.011 nan 8.280 nan 0.000 0.524 287 H N -0.498 118.657 119.070 0.142 0.000 2.713 287 H HA -0.164 4.432 4.556 0.066 0.000 0.311 287 H C -0.461 174.932 175.328 0.108 0.000 1.175 287 H CA 0.053 56.172 56.048 0.118 0.000 1.143 287 H CB -1.853 27.969 29.762 0.100 0.000 1.434 287 H HN 0.307 nan 8.280 nan 0.000 0.418 288 L N 0.386 121.703 121.223 0.157 0.000 2.380 288 L HA 0.310 4.690 4.340 0.066 0.000 0.273 288 L C 0.645 177.535 176.870 0.034 0.000 1.138 288 L CA 0.044 54.946 54.840 0.103 0.000 0.832 288 L CB 0.765 42.876 42.059 0.088 0.000 1.124 288 L HN 0.069 nan 8.230 nan 0.000 0.454 289 K N 1.957 122.382 120.400 0.042 0.000 2.469 289 K HA 0.258 4.618 4.320 0.066 0.000 0.254 289 K C -0.770 175.839 176.600 0.015 0.000 0.939 289 K CA -0.910 55.394 56.287 0.028 0.000 0.812 289 K CB 2.191 34.728 32.500 0.062 0.000 1.301 289 K HN 0.635 nan 8.250 nan 0.000 0.433 290 E N -0.170 120.031 120.200 0.001 0.000 2.568 290 E HA 0.185 4.574 4.350 0.066 0.000 0.262 290 E C 0.760 177.369 176.600 0.014 0.000 0.961 290 E CA 1.125 57.526 56.400 0.002 0.000 0.945 290 E CB 0.062 29.761 29.700 -0.001 0.000 0.924 290 E HN 0.757 nan 8.360 nan 0.000 0.467 291 G N 2.904 111.713 108.800 0.014 0.000 2.253 291 G HA2 -0.256 3.743 3.960 0.066 0.000 0.209 291 G HA3 -0.256 3.743 3.960 0.066 0.000 0.209 291 G C 0.235 175.149 174.900 0.023 0.000 0.997 291 G CA -0.052 45.058 45.100 0.016 0.000 0.640 291 G HN 0.515 nan 8.290 nan 0.000 0.496 292 M N 2.692 122.310 119.600 0.030 0.000 2.248 292 M HA 0.406 4.926 4.480 0.066 0.000 0.337 292 M C 1.397 177.718 176.300 0.034 0.000 1.121 292 M CA 0.397 55.719 55.300 0.037 0.000 1.155 292 M CB 0.722 33.351 32.600 0.048 0.000 1.514 292 M HN 0.519 nan 8.290 nan 0.000 0.452 293 S N 1.548 117.269 115.700 0.035 0.000 2.566 293 S HA 0.519 5.028 4.470 0.066 0.000 0.280 293 S C -0.238 174.385 174.600 0.039 0.000 1.343 293 S CA -0.739 57.481 58.200 0.033 0.000 1.036 293 S CB 0.514 63.732 63.200 0.031 0.000 0.866 293 S HN 0.816 nan 8.310 nan 0.000 0.526 294 A N 1.653 124.494 122.820 0.035 0.000 2.488 294 A HA 0.786 5.145 4.320 0.066 0.000 0.298 294 A C -0.380 177.222 177.584 0.030 0.000 1.044 294 A CA -0.943 51.115 52.037 0.036 0.000 0.693 294 A CB 1.477 20.495 19.000 0.030 0.000 1.272 294 A HN 0.982 nan 8.150 nan 0.000 0.402 295 R N 1.308 121.828 120.500 0.033 0.000 2.651 295 R HA 0.772 5.152 4.340 0.066 0.000 0.278 295 R C -2.322 173.992 176.300 0.023 0.000 1.010 295 R CA -0.422 55.693 56.100 0.026 0.000 0.896 295 R CB 2.216 32.533 30.300 0.028 0.000 1.211 295 R HN 0.947 nan 8.270 nan 0.000 0.456 296 V N 3.173 123.093 119.914 0.010 0.000 3.049 296 V HA 0.660 4.820 4.120 0.066 0.000 0.309 296 V C -1.702 174.391 176.094 -0.001 0.000 1.148 296 V CA -0.181 62.122 62.300 0.004 0.000 0.990 296 V CB 2.228 34.042 31.823 -0.014 0.000 1.039 296 V HN 1.035 nan 8.190 nan 0.000 0.430 297 E N 4.122 124.321 120.200 -0.001 0.000 2.409 297 E HA 0.707 5.097 4.350 0.066 0.000 0.280 297 E C -0.919 175.679 176.600 -0.003 0.000 1.079 297 E CA -0.744 55.653 56.400 -0.004 0.000 0.840 297 E CB 1.724 31.424 29.700 0.000 0.000 1.309 297 E HN 0.979 nan 8.360 nan 0.000 0.447 298 A N 0.000 122.816 122.820 -0.007 0.000 2.254 298 A HA 0.000 4.360 4.320 0.066 0.000 0.244 298 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 298 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486