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 3g82_1_B DATA FIRST_RESID 879 DATA SEQUENCE HQSYDCVCVM FASIPDFKEF YTESDVNKEG LECLRLLNEI IADFDDLLSK DATA SEQUENCE PKFSGVEKIK TIGSTYMAAT GLSAIXXXXX XXXXXRQYMH IGTMVEFAYA DATA SEQUENCE LVGKLDAINK HSFNDFKLRV GINHGPVIAG VIGAQKPQYD IWGNTVNVAS DATA SEQUENCE RMDSTGVLDK IQVTEETSLI LQTLGYTCTC RGIINVKGKG DLKTYFVNT 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 879 H HA 0.000 nan 4.556 nan 0.000 0.296 879 H C 0.000 175.372 175.328 0.074 0.000 0.993 879 H CA 0.000 56.079 56.048 0.051 0.000 1.023 879 H CB 0.000 29.769 29.762 0.012 0.000 1.292 880 Q N 1.125 121.130 119.800 0.341 0.000 2.544 880 Q HA 0.632 4.971 4.340 -0.000 0.000 0.291 880 Q C -1.188 175.024 176.000 0.353 0.000 1.068 880 Q CA -1.077 54.888 55.803 0.271 0.000 0.785 880 Q CB 2.797 31.637 28.738 0.171 0.000 1.481 880 Q HN 0.723 nan 8.270 nan 0.000 0.430 881 S N 0.001 115.857 115.700 0.261 0.000 2.608 881 S HA 0.702 5.172 4.470 -0.000 0.000 0.291 881 S C -1.077 173.758 174.600 0.391 0.000 1.146 881 S CA -0.451 57.946 58.200 0.329 0.000 1.043 881 S CB 0.635 63.933 63.200 0.164 0.000 1.037 881 S HN 0.503 nan 8.310 nan 0.000 0.520 882 Y N 0.026 120.364 120.300 0.064 0.000 2.562 882 Y HA 0.455 5.005 4.550 -0.000 0.000 0.343 882 Y C 0.716 176.653 175.900 0.061 0.000 1.025 882 Y CA -1.504 56.633 58.100 0.062 0.000 1.082 882 Y CB 1.226 39.727 38.460 0.070 0.000 1.264 882 Y HN 0.620 nan 8.280 nan 0.000 0.478 883 D N -0.043 120.474 120.400 0.194 0.000 2.271 883 D HA 0.025 4.665 4.640 -0.000 0.000 0.206 883 D C -0.096 176.311 176.300 0.179 0.000 0.967 883 D CA 1.106 55.193 54.000 0.144 0.000 0.867 883 D CB 0.401 41.259 40.800 0.095 0.000 0.960 883 D HN 0.334 nan 8.370 nan 0.000 0.509 884 C N 1.493 120.931 119.300 0.231 0.000 3.355 884 C HA 0.405 4.865 4.460 -0.000 0.000 0.287 884 C C -0.359 174.844 174.990 0.356 0.000 1.036 884 C CA -0.694 58.507 59.018 0.305 0.000 1.246 884 C CB -1.172 26.799 27.740 0.386 0.000 1.754 884 C HN -0.184 nan 8.230 nan 0.000 0.592 885 V N 1.683 121.758 119.914 0.268 0.000 3.262 885 V HA 0.581 4.700 4.120 -0.000 0.000 0.313 885 V C 0.481 176.727 176.094 0.254 0.000 1.070 885 V CA -0.423 62.015 62.300 0.231 0.000 1.049 885 V CB 1.820 33.694 31.823 0.085 0.000 1.157 885 V HN 0.779 nan 8.190 nan 0.000 0.454 886 C N 2.128 121.548 119.300 0.199 0.000 2.381 886 C HA 0.754 5.214 4.460 -0.000 0.000 0.328 886 C C -0.570 174.453 174.990 0.055 0.000 1.190 886 C CA -0.302 58.801 59.018 0.142 0.000 1.369 886 C CB 0.095 27.906 27.740 0.118 0.000 2.029 886 C HN 0.644 nan 8.230 nan 0.000 0.448 887 V N 7.468 127.413 119.914 0.052 0.000 2.581 887 V HA 0.632 4.751 4.120 -0.000 0.000 0.303 887 V C -0.055 176.053 176.094 0.024 0.000 1.041 887 V CA -0.435 61.870 62.300 0.008 0.000 0.907 887 V CB 1.809 33.662 31.823 0.049 0.000 0.994 887 V HN 0.895 nan 8.190 nan 0.000 0.442 888 M N 4.993 124.551 119.600 -0.071 0.000 2.267 888 M HA 0.581 5.060 4.480 -0.000 0.000 0.289 888 M C -2.400 173.825 176.300 -0.126 0.000 1.043 888 M CA -0.320 54.969 55.300 -0.018 0.000 0.928 888 M CB 1.773 34.359 32.600 -0.023 0.000 1.613 888 M HN 0.555 nan 8.290 nan 0.000 0.450 889 F N 3.202 123.167 119.950 0.025 0.000 2.467 889 F HA 0.714 5.241 4.527 -0.000 0.000 0.336 889 F C 0.081 175.911 175.800 0.051 0.000 1.123 889 F CA -0.440 57.580 58.000 0.034 0.000 0.964 889 F CB 2.175 41.181 39.000 0.009 0.000 1.136 889 F HN 0.656 nan 8.300 nan 0.000 0.447 890 A N 2.677 125.629 122.820 0.220 0.000 2.702 890 A HA 0.613 4.932 4.320 -0.000 0.000 0.305 890 A C -0.691 176.994 177.584 0.169 0.000 1.213 890 A CA -0.587 51.553 52.037 0.172 0.000 0.745 890 A CB 0.198 19.285 19.000 0.144 0.000 1.161 890 A HN 0.615 nan 8.150 nan 0.000 0.445 891 S N 1.409 117.186 115.700 0.128 0.000 2.654 891 S HA 0.794 5.264 4.470 -0.000 0.000 0.283 891 S C -0.100 174.527 174.600 0.044 0.000 1.180 891 S CA -0.660 57.588 58.200 0.079 0.000 1.021 891 S CB 1.205 64.446 63.200 0.068 0.000 1.018 891 S HN 0.528 nan 8.310 nan 0.000 0.532 892 I N 1.635 122.198 120.570 -0.011 0.000 2.388 892 I HA 0.275 4.445 4.170 -0.000 0.000 0.281 892 I C -2.116 173.986 176.117 -0.025 0.000 1.046 892 I CA -2.295 58.981 61.300 -0.041 0.000 1.187 892 I CB 1.081 38.989 38.000 -0.155 0.000 1.351 892 I HN 0.407 nan 8.210 nan 0.000 0.472 893 P HA -0.168 nan 4.420 nan 0.000 0.214 893 P C 1.016 178.346 177.300 0.050 0.000 1.163 893 P CA 1.309 64.430 63.100 0.036 0.000 0.883 893 P CB 0.158 31.881 31.700 0.039 0.000 0.788 894 D N -1.195 119.233 120.400 0.047 0.000 2.360 894 D HA -0.252 4.388 4.640 -0.000 0.000 0.192 894 D C 1.724 178.061 176.300 0.063 0.000 1.025 894 D CA 1.251 55.301 54.000 0.084 0.000 0.903 894 D CB -0.837 40.066 40.800 0.171 0.000 0.900 894 D HN 0.226 nan 8.370 nan 0.000 0.452 895 F N 1.469 121.286 119.950 -0.222 0.000 2.234 895 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 895 F C 2.352 178.212 175.800 0.101 0.000 1.087 895 F CA 1.083 58.986 58.000 -0.162 0.000 1.340 895 F CB 0.057 38.865 39.000 -0.319 0.000 1.031 895 F HN -0.227 nan 8.300 nan 0.000 0.500 896 K N 0.849 121.371 120.400 0.203 0.000 2.026 896 K HA -0.247 4.073 4.320 -0.000 0.000 0.208 896 K C 2.004 178.664 176.600 0.099 0.000 1.048 896 K CA 2.032 58.404 56.287 0.143 0.000 0.929 896 K CB -0.310 32.245 32.500 0.092 0.000 0.713 896 K HN 0.559 nan 8.250 nan 0.000 0.439 897 E N -0.435 119.823 120.200 0.096 0.000 2.204 897 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 897 E C 1.944 178.594 176.600 0.084 0.000 0.989 897 E CA 0.694 57.145 56.400 0.085 0.000 0.824 897 E CB -0.469 29.286 29.700 0.092 0.000 0.756 897 E HN 0.304 nan 8.360 nan 0.000 0.477 898 F N 2.082 121.983 119.950 -0.082 0.000 2.113 898 F HA -0.070 4.457 4.527 0.000 0.000 0.297 898 F C 0.907 176.580 175.800 -0.212 0.000 1.103 898 F CA 0.349 58.261 58.000 -0.147 0.000 1.248 898 F CB -0.459 38.399 39.000 -0.236 0.000 0.999 898 F HN 0.011 nan 8.300 nan 0.000 0.475 899 Y N 2.650 122.623 120.300 -0.545 0.000 2.717 899 Y HA 0.253 4.803 4.550 -0.000 0.000 0.330 899 Y C -0.644 175.051 175.900 -0.341 0.000 1.217 899 Y CA 0.391 58.184 58.100 -0.511 0.000 1.506 899 Y CB 0.100 38.422 38.460 -0.231 0.000 1.268 899 Y HN 0.114 nan 8.280 nan 0.000 0.561 900 T N 5.750 119.721 114.554 -0.971 0.000 2.993 900 T HA 0.303 4.653 4.350 -0.000 0.000 0.312 900 T C -1.341 172.940 174.700 -0.699 0.000 1.115 900 T CA -1.134 60.590 62.100 -0.625 0.000 1.027 900 T CB 1.494 70.112 68.868 -0.415 0.000 1.116 900 T HN 0.580 nan 8.240 nan 0.000 0.464 901 E N 1.837 121.796 120.200 -0.402 0.000 2.175 901 E HA 0.658 5.008 4.350 -0.000 0.000 0.278 901 E C -0.503 176.001 176.600 -0.161 0.000 0.969 901 E CA -0.818 55.428 56.400 -0.257 0.000 0.796 901 E CB 1.603 31.247 29.700 -0.093 0.000 1.104 901 E HN 0.803 nan 8.360 nan 0.000 0.395 902 S N 1.214 116.831 115.700 -0.138 0.000 2.580 902 S HA 0.106 4.576 4.470 -0.000 0.000 0.281 902 S C -0.190 174.365 174.600 -0.074 0.000 1.129 902 S CA -0.863 57.279 58.200 -0.097 0.000 0.862 902 S CB 1.074 64.209 63.200 -0.109 0.000 1.090 902 S HN 0.368 nan 8.310 nan 0.000 0.451 903 D N 1.708 122.077 120.400 -0.052 0.000 2.200 903 D HA -0.181 4.459 4.640 -0.000 0.000 0.192 903 D C 1.940 178.215 176.300 -0.042 0.000 1.008 903 D CA 1.994 55.971 54.000 -0.039 0.000 0.872 903 D CB -0.495 40.286 40.800 -0.030 0.000 0.923 903 D HN 0.409 nan 8.370 nan 0.000 0.447 904 V N 1.114 120.998 119.914 -0.050 0.000 2.295 904 V HA -0.226 3.893 4.120 -0.000 0.000 0.246 904 V C 1.514 177.577 176.094 -0.052 0.000 1.049 904 V CA 1.937 64.209 62.300 -0.047 0.000 1.024 904 V CB -0.849 30.942 31.823 -0.052 0.000 0.648 904 V HN 0.364 nan 8.190 nan 0.000 0.447 905 N N -0.658 117.995 118.700 -0.079 0.000 2.327 905 N HA 0.037 4.777 4.740 -0.000 0.000 0.231 905 N C 0.286 175.749 175.510 -0.078 0.000 1.130 905 N CA -0.203 52.794 53.050 -0.089 0.000 0.845 905 N CB -0.608 37.787 38.487 -0.153 0.000 1.073 905 N HN 0.454 nan 8.380 nan 0.000 0.496 906 K N 0.552 120.920 120.400 -0.053 0.000 3.148 906 K HA -0.241 4.079 4.320 -0.000 0.000 0.267 906 K C -0.828 175.746 176.600 -0.043 0.000 0.996 906 K CA 0.796 57.063 56.287 -0.034 0.000 0.737 906 K CB -1.558 30.933 32.500 -0.014 0.000 1.308 906 K HN 0.408 nan 8.250 nan 0.000 0.470 907 E N -1.779 118.381 120.200 -0.068 0.000 2.269 907 E HA -0.249 4.101 4.350 -0.000 0.000 0.223 907 E C 0.909 177.453 176.600 -0.094 0.000 1.244 907 E CA 1.432 57.789 56.400 -0.072 0.000 0.713 907 E CB -1.839 27.851 29.700 -0.017 0.000 1.178 907 E HN 0.824 nan 8.360 nan 0.000 0.370 908 G N -1.423 107.247 108.800 -0.217 0.000 2.176 908 G HA2 -0.383 3.576 3.960 -0.000 0.000 0.253 908 G HA3 -0.383 3.576 3.960 -0.000 0.000 0.253 908 G C 0.779 175.651 174.900 -0.046 0.000 0.979 908 G CA 0.338 45.229 45.100 -0.348 0.000 0.641 908 G HN 0.435 nan 8.290 nan 0.000 0.530 909 L N 0.792 122.012 121.223 -0.004 0.000 2.027 909 L HA 0.200 4.540 4.340 -0.000 0.000 0.206 909 L C 2.437 179.347 176.870 0.066 0.000 1.074 909 L CA 2.628 57.501 54.840 0.054 0.000 0.745 909 L CB -0.228 41.853 42.059 0.037 0.000 0.898 909 L HN 0.222 nan 8.230 nan 0.000 0.433 910 E N -0.874 119.342 120.200 0.027 0.000 2.409 910 E HA -0.155 4.195 4.350 -0.000 0.000 0.198 910 E C 2.162 178.833 176.600 0.119 0.000 1.024 910 E CA 0.939 57.374 56.400 0.059 0.000 0.861 910 E CB -0.562 29.154 29.700 0.027 0.000 0.788 910 E HN 0.591 nan 8.360 nan 0.000 0.521 911 C N 0.146 119.506 119.300 0.100 0.000 2.739 911 C HA 0.018 4.477 4.460 -0.000 0.000 0.285 911 C C 2.739 178.007 174.990 0.465 0.000 1.301 911 C CA -0.018 59.147 59.018 0.245 0.000 1.700 911 C CB -1.146 26.609 27.740 0.024 0.000 2.147 911 C HN 0.365 nan 8.230 nan 0.000 0.510 912 L N 0.991 122.462 121.223 0.413 0.000 2.085 912 L HA -0.305 4.035 4.340 -0.000 0.000 0.218 912 L C 2.761 179.767 176.870 0.227 0.000 1.080 912 L CA 1.993 57.026 54.840 0.322 0.000 0.776 912 L CB -0.832 41.362 42.059 0.225 0.000 0.891 912 L HN 0.424 nan 8.230 nan 0.000 0.437 913 R N 0.015 120.634 120.500 0.198 0.000 2.105 913 R HA -0.226 4.113 4.340 -0.000 0.000 0.239 913 R C 2.290 178.686 176.300 0.160 0.000 1.135 913 R CA 1.716 57.903 56.100 0.146 0.000 0.967 913 R CB -0.194 30.180 30.300 0.123 0.000 0.861 913 R HN 0.249 nan 8.270 nan 0.000 0.442 914 L N 0.501 121.871 121.223 0.245 0.000 2.068 914 L HA -0.086 4.254 4.340 -0.000 0.000 0.204 914 L C 2.039 179.017 176.870 0.180 0.000 1.076 914 L CA 1.310 56.298 54.840 0.246 0.000 0.753 914 L CB -0.706 41.576 42.059 0.372 0.000 0.910 914 L HN 0.235 nan 8.230 nan 0.000 0.439 915 L N 0.469 121.818 121.223 0.210 0.000 2.043 915 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 915 L C 2.322 179.141 176.870 -0.085 0.000 1.075 915 L CA 2.069 56.850 54.840 -0.098 0.000 0.752 915 L CB -1.487 40.435 42.059 -0.227 0.000 0.891 915 L HN 0.553 nan 8.230 nan 0.000 0.432 916 N N -0.143 118.563 118.700 0.010 0.000 2.007 916 N HA -0.243 4.496 4.740 -0.000 0.000 0.197 916 N C 1.696 177.203 175.510 -0.005 0.000 1.050 916 N CA 2.056 55.109 53.050 0.006 0.000 0.856 916 N CB -0.244 38.268 38.487 0.041 0.000 1.050 916 N HN 0.423 nan 8.380 nan 0.000 0.423 917 E N 0.578 120.792 120.200 0.022 0.000 2.048 917 E HA -0.216 4.134 4.350 -0.000 0.000 0.202 917 E C 2.278 178.870 176.600 -0.013 0.000 1.021 917 E CA 1.312 57.727 56.400 0.024 0.000 0.825 917 E CB -0.729 29.001 29.700 0.049 0.000 0.756 917 E HN 0.529 nan 8.360 nan 0.000 0.454 918 I N 1.326 121.850 120.570 -0.078 0.000 2.064 918 I HA -0.346 3.824 4.170 -0.000 0.000 0.234 918 I C 2.502 178.420 176.117 -0.331 0.000 1.019 918 I CA 1.241 62.381 61.300 -0.267 0.000 1.301 918 I CB -0.567 37.175 38.000 -0.430 0.000 1.017 918 I HN 0.084 nan 8.210 nan 0.000 0.392 919 I N 1.069 121.476 120.570 -0.271 0.000 2.143 919 I HA -0.370 3.800 4.170 -0.000 0.000 0.245 919 I C 2.854 179.030 176.117 0.098 0.000 1.068 919 I CA 2.109 63.372 61.300 -0.061 0.000 1.326 919 I CB -1.858 36.121 38.000 -0.035 0.000 1.028 919 I HN 0.337 nan 8.210 nan 0.000 0.412 920 A N 0.828 123.678 122.820 0.050 0.000 1.865 920 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 920 A C 2.031 179.687 177.584 0.121 0.000 1.191 920 A CA 2.134 54.221 52.037 0.084 0.000 0.623 920 A CB -0.745 18.287 19.000 0.053 0.000 0.826 920 A HN 0.393 nan 8.150 nan 0.000 0.444 921 D N -0.737 119.736 120.400 0.123 0.000 2.123 921 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 921 D C 1.540 178.000 176.300 0.267 0.000 0.992 921 D CA 1.174 55.283 54.000 0.182 0.000 0.833 921 D CB -0.417 40.511 40.800 0.214 0.000 0.954 921 D HN 0.435 nan 8.370 nan 0.000 0.455 922 F N 1.073 120.973 119.950 -0.083 0.000 2.325 922 F HA -0.028 4.499 4.527 0.000 0.000 0.299 922 F C 1.981 177.695 175.800 -0.144 0.000 1.090 922 F CA 0.423 58.272 58.000 -0.252 0.000 1.392 922 F CB -0.512 38.226 39.000 -0.436 0.000 1.053 922 F HN -0.137 nan 8.300 nan 0.000 0.521 923 D N -0.246 120.309 120.400 0.259 0.000 2.194 923 D HA -0.105 4.535 4.640 -0.000 0.000 0.204 923 D C 1.659 178.060 176.300 0.168 0.000 0.964 923 D CA 0.836 54.996 54.000 0.266 0.000 0.846 923 D CB -0.299 40.641 40.800 0.233 0.000 0.962 923 D HN 0.059 nan 8.370 nan 0.000 0.490 924 D N -0.110 120.362 120.400 0.120 0.000 2.311 924 D HA -0.091 4.548 4.640 -0.000 0.000 0.212 924 D C 2.015 178.372 176.300 0.095 0.000 0.972 924 D CA 0.359 54.414 54.000 0.092 0.000 0.887 924 D CB -0.011 40.832 40.800 0.070 0.000 0.915 924 D HN 0.289 nan 8.370 nan 0.000 0.497 925 L N -0.271 120.999 121.223 0.080 0.000 2.023 925 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 925 L C 2.366 179.401 176.870 0.276 0.000 1.073 925 L CA 0.532 55.447 54.840 0.126 0.000 0.745 925 L CB -0.643 41.323 42.059 -0.156 0.000 0.900 925 L HN 0.004 nan 8.230 nan 0.000 0.435 926 L N -0.399 121.001 121.223 0.295 0.000 2.302 926 L HA -0.261 4.079 4.340 -0.000 0.000 0.218 926 L C 2.041 179.026 176.870 0.193 0.000 1.100 926 L CA 0.962 55.954 54.840 0.253 0.000 0.774 926 L CB -0.768 41.399 42.059 0.181 0.000 0.896 926 L HN 0.198 nan 8.230 nan 0.000 0.439 927 S N -1.623 114.177 115.700 0.167 0.000 2.577 927 S HA 0.113 4.583 4.470 -0.000 0.000 0.219 927 S C 0.821 175.492 174.600 0.117 0.000 0.962 927 S CA -0.100 58.171 58.200 0.119 0.000 0.921 927 S CB 0.089 63.342 63.200 0.089 0.000 0.789 927 S HN 0.259 nan 8.310 nan 0.000 0.497 928 K N 1.915 122.418 120.400 0.172 0.000 2.155 928 K HA 0.193 4.513 4.320 -0.000 0.000 0.237 928 K C -1.703 174.947 176.600 0.083 0.000 1.040 928 K CA -1.635 54.726 56.287 0.123 0.000 0.912 928 K CB 0.080 32.672 32.500 0.154 0.000 1.137 928 K HN -0.081 nan 8.250 nan 0.000 0.498 929 P HA -0.049 nan 4.420 nan 0.000 0.218 929 P C 0.505 177.777 177.300 -0.047 0.000 1.151 929 P CA 1.237 64.330 63.100 -0.012 0.000 0.850 929 P CB 0.060 31.740 31.700 -0.033 0.000 0.801 930 K N -1.640 118.653 120.400 -0.179 0.000 2.555 930 K HA 0.062 4.382 4.320 -0.000 0.000 0.193 930 K C 0.338 176.784 176.600 -0.257 0.000 1.032 930 K CA 0.846 56.955 56.287 -0.297 0.000 1.004 930 K CB -0.507 31.681 32.500 -0.520 0.000 0.804 930 K HN 0.015 nan 8.250 nan 0.000 0.496 931 F N 0.791 120.796 119.950 0.090 0.000 2.781 931 F HA 0.164 4.691 4.527 -0.000 0.000 0.322 931 F C 1.581 177.428 175.800 0.079 0.000 1.108 931 F CA -0.869 57.209 58.000 0.130 0.000 1.179 931 F CB 0.552 39.696 39.000 0.241 0.000 1.072 931 F HN 0.070 nan 8.300 nan 0.000 0.545 932 S N -0.592 115.231 115.700 0.205 0.000 2.419 932 S HA -0.096 4.374 4.470 -0.000 0.000 0.235 932 S C 1.993 176.643 174.600 0.083 0.000 1.019 932 S CA 1.204 59.476 58.200 0.121 0.000 0.982 932 S CB -0.796 62.448 63.200 0.074 0.000 0.789 932 S HN 0.314 nan 8.310 nan 0.000 0.490 933 G N 0.827 109.684 108.800 0.094 0.000 3.424 933 G HA2 0.467 4.427 3.960 -0.000 0.000 0.263 933 G HA3 0.467 4.427 3.960 -0.000 0.000 0.263 933 G C -0.352 174.572 174.900 0.039 0.000 1.310 933 G CA -0.297 44.840 45.100 0.061 0.000 1.089 933 G HN 0.372 nan 8.290 nan 0.000 0.534 934 V N 0.178 120.096 119.914 0.005 0.000 2.444 934 V HA 0.351 4.471 4.120 -0.000 0.000 0.294 934 V C -0.717 175.288 176.094 -0.149 0.000 1.022 934 V CA -0.912 61.314 62.300 -0.124 0.000 0.850 934 V CB 1.968 33.611 31.823 -0.300 0.000 0.992 934 V HN 0.327 nan 8.190 nan 0.000 0.426 935 E N 4.263 124.364 120.200 -0.164 0.000 2.197 935 E HA 0.319 4.668 4.350 -0.000 0.000 0.281 935 E C -0.348 176.146 176.600 -0.175 0.000 0.995 935 E CA -0.498 55.809 56.400 -0.155 0.000 0.808 935 E CB 1.022 30.626 29.700 -0.160 0.000 1.093 935 E HN 0.447 nan 8.360 nan 0.000 0.394 936 K N 6.016 126.341 120.400 -0.124 0.000 2.276 936 K HA 0.134 4.454 4.320 -0.000 0.000 0.285 936 K C 0.280 176.788 176.600 -0.153 0.000 1.062 936 K CA -0.291 55.934 56.287 -0.103 0.000 0.918 936 K CB 0.422 32.919 32.500 -0.004 0.000 1.055 936 K HN 0.555 nan 8.250 nan 0.000 0.477 937 I N 3.089 123.542 120.570 -0.195 0.000 2.641 937 I HA 0.010 4.179 4.170 -0.000 0.000 0.232 937 I C 0.977 176.980 176.117 -0.191 0.000 1.060 937 I CA 1.115 62.314 61.300 -0.169 0.000 1.417 937 I CB -1.141 36.742 38.000 -0.195 0.000 1.227 937 I HN 0.647 nan 8.210 nan 0.000 0.434 938 K N 0.867 121.108 120.400 -0.265 0.000 2.548 938 K HA 0.487 4.807 4.320 -0.000 0.000 0.282 938 K C -1.275 175.128 176.600 -0.327 0.000 1.006 938 K CA -0.597 55.542 56.287 -0.246 0.000 0.892 938 K CB 2.159 34.551 32.500 -0.179 0.000 1.499 938 K HN 0.182 nan 8.250 nan 0.000 0.433 939 T N -0.546 113.850 114.554 -0.264 0.000 2.841 939 T HA 0.634 4.983 4.350 -0.000 0.000 0.283 939 T C -0.368 174.251 174.700 -0.135 0.000 1.000 939 T CA -0.801 61.154 62.100 -0.242 0.000 0.977 939 T CB 0.700 69.412 68.868 -0.260 0.000 0.979 939 T HN 0.420 nan 8.240 nan 0.000 0.446 940 I N 2.686 123.204 120.570 -0.087 0.000 2.389 940 I HA 0.605 4.774 4.170 -0.000 0.000 0.288 940 I C 1.308 177.395 176.117 -0.049 0.000 0.999 940 I CA 0.115 61.389 61.300 -0.043 0.000 1.129 940 I CB 0.948 38.957 38.000 0.014 0.000 1.288 940 I HN 1.102 nan 8.210 nan 0.000 0.444 941 G N 4.895 113.659 108.800 -0.061 0.000 2.698 941 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.337 941 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.337 941 G C 0.467 175.294 174.900 -0.121 0.000 1.286 941 G CA 0.639 45.694 45.100 -0.076 0.000 1.000 941 G HN 1.033 nan 8.290 nan 0.000 0.547 942 S N -0.278 115.340 115.700 -0.137 0.000 2.835 942 S HA 0.620 5.090 4.470 -0.000 0.000 0.194 942 S C -0.210 174.318 174.600 -0.120 0.000 1.364 942 S CA 0.618 58.679 58.200 -0.231 0.000 1.167 942 S CB 0.700 63.653 63.200 -0.411 0.000 1.223 942 S HN 0.986 nan 8.310 nan 0.000 0.512 943 T N 2.250 116.771 114.554 -0.055 0.000 3.031 943 T HA 0.289 4.639 4.350 -0.000 0.000 0.305 943 T C -1.464 173.261 174.700 0.041 0.000 0.985 943 T CA -0.386 61.737 62.100 0.039 0.000 1.008 943 T CB 0.658 69.580 68.868 0.090 0.000 1.005 943 T HN 0.476 nan 8.240 nan 0.000 0.444 944 Y N 3.969 124.274 120.300 0.008 0.000 2.393 944 Y HA 0.495 5.045 4.550 -0.000 0.000 0.338 944 Y C 0.257 176.094 175.900 -0.104 0.000 1.029 944 Y CA -0.370 57.733 58.100 0.005 0.000 1.239 944 Y CB 0.705 39.255 38.460 0.151 0.000 1.170 944 Y HN 0.561 nan 8.280 nan 0.000 0.515 945 M N 5.990 125.417 119.600 -0.290 0.000 2.227 945 M HA 0.764 5.244 4.480 -0.000 0.000 0.335 945 M C -1.527 174.578 176.300 -0.326 0.000 1.053 945 M CA -0.259 54.758 55.300 -0.471 0.000 0.973 945 M CB 0.848 33.062 32.600 -0.642 0.000 1.623 945 M HN 0.721 nan 8.290 nan 0.000 0.434 946 A N 3.611 126.265 122.820 -0.276 0.000 2.583 946 A HA 1.048 5.367 4.320 -0.000 0.000 0.289 946 A C -1.869 175.579 177.584 -0.226 0.000 1.151 946 A CA -0.332 51.576 52.037 -0.215 0.000 0.695 946 A CB 1.539 20.430 19.000 -0.181 0.000 1.290 946 A HN 1.203 nan 8.150 nan 0.000 0.419 947 A N -0.619 122.075 122.820 -0.211 0.000 2.612 947 A HA 0.909 5.229 4.320 -0.000 0.000 0.293 947 A C -0.414 177.106 177.584 -0.105 0.000 1.075 947 A CA 0.211 52.167 52.037 -0.135 0.000 0.680 947 A CB 1.032 19.966 19.000 -0.110 0.000 1.279 947 A HN 2.334 nan 8.150 nan 0.000 0.411 948 T N -2.191 112.362 114.554 -0.001 0.000 2.916 948 T HA 0.682 5.032 4.350 -0.000 0.000 0.292 948 T C 0.700 175.498 174.700 0.163 0.000 1.055 948 T CA 0.248 62.397 62.100 0.082 0.000 1.009 948 T CB 1.395 70.362 68.868 0.164 0.000 1.118 948 T HN 2.653 nan 8.240 nan 0.000 0.497 949 G N 0.906 109.749 108.800 0.073 0.000 2.149 949 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.235 949 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.235 949 G C 0.291 175.214 174.900 0.039 0.000 1.018 949 G CA 0.157 45.206 45.100 -0.085 0.000 0.728 949 G HN 0.888 nan 8.290 nan 0.000 0.508 950 L N 0.419 121.674 121.223 0.053 0.000 2.653 950 L HA 0.318 4.658 4.340 -0.000 0.000 0.232 950 L C 1.263 178.246 176.870 0.188 0.000 1.169 950 L CA 0.650 55.569 54.840 0.131 0.000 0.951 950 L CB 0.556 42.609 42.059 -0.010 0.000 1.181 950 L HN 0.207 nan 8.230 nan 0.000 0.460 951 S N -0.252 115.506 115.700 0.097 0.000 2.809 951 S HA 0.565 5.035 4.470 -0.000 0.000 0.248 951 S C 0.294 174.909 174.600 0.024 0.000 1.071 951 S CA -0.236 57.998 58.200 0.056 0.000 1.059 951 S CB 0.813 64.025 63.200 0.019 0.000 0.923 951 S HN 0.294 nan 8.310 nan 0.000 0.516 952 A N 0.827 123.663 122.820 0.026 0.000 2.464 952 A HA 0.916 5.235 4.320 -0.000 0.000 0.268 952 A C -0.402 177.152 177.584 -0.050 0.000 1.244 952 A CA -0.694 51.328 52.037 -0.024 0.000 0.871 952 A CB 0.271 19.240 19.000 -0.052 0.000 1.400 952 A HN 0.193 nan 8.150 nan 0.000 0.455 965 Q N -0.149 119.586 119.800 -0.107 0.000 2.396 965 Q HA 0.125 4.464 4.340 -0.000 0.000 0.209 965 Q C 0.100 175.996 176.000 -0.174 0.000 0.906 965 Q CA 0.725 56.400 55.803 -0.214 0.000 0.927 965 Q CB 0.548 29.057 28.738 -0.380 0.000 1.069 965 Q HN 0.513 nan 8.270 nan 0.000 0.523 966 Y N 0.596 120.992 120.300 0.160 0.000 2.756 966 Y HA 0.335 4.885 4.550 -0.000 0.000 0.300 966 Y C 1.489 177.399 175.900 0.016 0.000 1.113 966 Y CA -0.518 57.625 58.100 0.072 0.000 1.291 966 Y CB 0.106 38.518 38.460 -0.080 0.000 1.175 966 Y HN 0.109 nan 8.280 nan 0.000 0.534 967 M N 0.636 120.383 119.600 0.246 0.000 2.213 967 M HA -0.208 4.272 4.480 -0.000 0.000 0.263 967 M C 2.352 178.764 176.300 0.186 0.000 1.062 967 M CA 1.877 57.282 55.300 0.176 0.000 1.105 967 M CB -0.109 32.576 32.600 0.140 0.000 1.385 967 M HN 0.560 nan 8.290 nan 0.000 0.417 968 H N -0.109 119.026 119.070 0.109 0.000 2.462 968 H HA -0.075 4.481 4.556 -0.000 0.000 0.292 968 H C 1.845 177.240 175.328 0.111 0.000 1.049 968 H CA 1.163 57.274 56.048 0.105 0.000 1.334 968 H CB -0.904 28.910 29.762 0.088 0.000 1.404 968 H HN 0.370 nan 8.280 nan 0.000 0.544 969 I N 1.749 122.070 120.570 -0.415 0.000 2.163 969 I HA -0.139 4.031 4.170 -0.000 0.000 0.243 969 I C 2.889 178.986 176.117 -0.033 0.000 1.085 969 I CA 1.406 62.553 61.300 -0.255 0.000 1.347 969 I CB -1.645 36.177 38.000 -0.297 0.000 1.044 969 I HN 0.409 nan 8.210 nan 0.000 0.408 970 G N 0.273 109.114 108.800 0.067 0.000 2.408 970 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.217 970 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.217 970 G C 1.666 176.714 174.900 0.248 0.000 1.150 970 G CA 1.225 46.463 45.100 0.229 0.000 0.776 970 G HN 0.342 nan 8.290 nan 0.000 0.542 971 T N 1.155 115.838 114.554 0.215 0.000 2.684 971 T HA -0.222 4.127 4.350 -0.000 0.000 0.267 971 T C 2.302 177.164 174.700 0.271 0.000 1.036 971 T CA 1.658 63.932 62.100 0.291 0.000 1.148 971 T CB -0.231 68.799 68.868 0.270 0.000 0.863 971 T HN 0.221 nan 8.240 nan 0.000 0.436 972 M N 1.037 120.716 119.600 0.133 0.000 2.106 972 M HA -0.086 4.394 4.480 -0.000 0.000 0.259 972 M C 2.079 178.427 176.300 0.080 0.000 1.068 972 M CA 1.354 56.685 55.300 0.052 0.000 1.100 972 M CB -0.593 32.004 32.600 -0.005 0.000 1.351 972 M HN 0.075 nan 8.290 nan 0.000 0.404 973 V N 0.083 120.036 119.914 0.065 0.000 2.307 973 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 973 V C 2.413 178.611 176.094 0.174 0.000 1.045 973 V CA 1.834 64.131 62.300 -0.005 0.000 1.024 973 V CB -0.848 30.872 31.823 -0.173 0.000 0.651 973 V HN 0.427 nan 8.190 nan 0.000 0.449 974 E N -0.431 119.978 120.200 0.350 0.000 2.097 974 E HA -0.266 4.083 4.350 -0.000 0.000 0.196 974 E C 2.000 178.874 176.600 0.456 0.000 1.000 974 E CA 1.700 58.392 56.400 0.487 0.000 0.804 974 E CB -0.387 29.620 29.700 0.512 0.000 0.740 974 E HN 0.654 nan 8.360 nan 0.000 0.454 975 F N 1.214 121.178 119.950 0.023 0.000 2.113 975 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 975 F C 2.338 177.921 175.800 -0.361 0.000 1.103 975 F CA 1.506 59.140 58.000 -0.611 0.000 1.248 975 F CB -0.302 38.261 39.000 -0.728 0.000 0.999 975 F HN -0.009 nan 8.300 nan 0.000 0.475 976 A N -0.254 122.550 122.820 -0.027 0.000 1.892 976 A HA -0.267 4.052 4.320 -0.000 0.000 0.218 976 A C 2.039 179.467 177.584 -0.261 0.000 1.188 976 A CA 2.033 53.971 52.037 -0.165 0.000 0.631 976 A CB -1.641 17.260 19.000 -0.164 0.000 0.822 976 A HN 0.542 nan 8.150 nan 0.000 0.447 977 Y N -0.167 120.058 120.300 -0.125 0.000 2.097 977 Y HA -0.185 4.365 4.550 -0.000 0.000 0.282 977 Y C 2.994 178.777 175.900 -0.195 0.000 1.152 977 Y CA 1.128 59.161 58.100 -0.112 0.000 1.136 977 Y CB -0.842 37.606 38.460 -0.019 0.000 0.975 977 Y HN 0.333 nan 8.280 nan 0.000 0.498 978 A N -0.125 122.652 122.820 -0.072 0.000 1.978 978 A HA -0.179 4.140 4.320 -0.000 0.000 0.220 978 A C 2.319 179.603 177.584 -0.500 0.000 1.170 978 A CA 1.627 53.531 52.037 -0.221 0.000 0.636 978 A CB -1.109 17.785 19.000 -0.176 0.000 0.810 978 A HN 0.498 nan 8.150 nan 0.000 0.448 979 L N -0.441 120.326 121.223 -0.760 0.000 2.012 979 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 979 L C 2.582 178.995 176.870 -0.762 0.000 1.073 979 L CA 1.596 55.752 54.840 -1.141 0.000 0.748 979 L CB -0.757 40.669 42.059 -1.056 0.000 0.891 979 L HN 0.310 nan 8.230 nan 0.000 0.431 980 V N 0.077 119.770 119.914 -0.367 0.000 2.287 980 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 980 V C 2.667 178.706 176.094 -0.093 0.000 1.053 980 V CA 1.951 64.166 62.300 -0.142 0.000 1.027 980 V CB -1.674 30.114 31.823 -0.057 0.000 0.646 980 V HN 0.577 nan 8.190 nan 0.000 0.447 981 G N -0.165 108.573 108.800 -0.103 0.000 2.469 981 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 981 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 981 G C 1.669 176.528 174.900 -0.068 0.000 1.136 981 G CA 0.917 45.976 45.100 -0.068 0.000 0.759 981 G HN 0.471 nan 8.290 nan 0.000 0.562 982 K N -0.607 119.712 120.400 -0.134 0.000 2.228 982 K HA 0.110 4.430 4.320 -0.000 0.000 0.202 982 K C 2.342 179.023 176.600 0.136 0.000 1.051 982 K CA 0.386 56.652 56.287 -0.036 0.000 0.960 982 K CB -0.148 32.279 32.500 -0.122 0.000 0.743 982 K HN 0.306 nan 8.250 nan 0.000 0.458 983 L N 1.865 123.186 121.223 0.163 0.000 2.072 983 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 983 L C 1.155 178.094 176.870 0.115 0.000 1.079 983 L CA 1.897 56.895 54.840 0.263 0.000 0.752 983 L CB -0.346 41.910 42.059 0.329 0.000 0.906 983 L HN 0.023 nan 8.230 nan 0.000 0.436 984 D N -0.085 120.343 120.400 0.046 0.000 2.178 984 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 984 D C 2.208 178.477 176.300 -0.052 0.000 0.980 984 D CA 1.332 55.325 54.000 -0.011 0.000 0.842 984 D CB -0.172 40.616 40.800 -0.020 0.000 0.948 984 D HN 0.493 nan 8.370 nan 0.000 0.472 985 A N 0.208 123.014 122.820 -0.023 0.000 1.898 985 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 985 A C 2.254 179.817 177.584 -0.035 0.000 1.181 985 A CA 0.782 52.797 52.037 -0.038 0.000 0.620 985 A CB -0.611 18.408 19.000 0.031 0.000 0.819 985 A HN 0.169 nan 8.150 nan 0.000 0.442 986 I N 0.111 120.706 120.570 0.041 0.000 2.142 986 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 986 I C 2.157 178.227 176.117 -0.078 0.000 1.078 986 I CA 1.257 62.587 61.300 0.050 0.000 1.343 986 I CB -0.511 37.551 38.000 0.103 0.000 1.046 986 I HN 0.255 nan 8.210 nan 0.000 0.405 987 N N 0.968 119.601 118.700 -0.112 0.000 2.096 987 N HA -0.281 4.458 4.740 -0.000 0.000 0.195 987 N C 1.771 177.098 175.510 -0.304 0.000 1.017 987 N CA 1.496 54.410 53.050 -0.227 0.000 0.870 987 N CB -0.391 37.998 38.487 -0.164 0.000 1.024 987 N HN 0.283 nan 8.380 nan 0.000 0.434 988 K N -0.094 120.104 120.400 -0.337 0.000 2.032 988 K HA -0.099 4.221 4.320 -0.000 0.000 0.209 988 K C 1.578 177.766 176.600 -0.686 0.000 1.048 988 K CA 1.468 57.455 56.287 -0.499 0.000 0.927 988 K CB -0.101 32.051 32.500 -0.580 0.000 0.712 988 K HN 0.478 nan 8.250 nan 0.000 0.441 989 H N -1.899 116.954 119.070 -0.362 0.000 2.547 989 H HA 0.095 4.650 4.556 -0.000 0.000 0.272 989 H C 1.639 176.703 175.328 -0.440 0.000 0.971 989 H CA 0.898 56.705 56.048 -0.402 0.000 1.245 989 H CB 0.525 30.181 29.762 -0.177 0.000 1.440 989 H HN 0.244 nan 8.280 nan 0.000 0.540 990 S N -0.201 115.354 115.700 -0.242 0.000 2.535 990 S HA 0.001 4.470 4.470 -0.000 0.000 0.214 990 S C 0.113 174.713 174.600 0.000 0.000 0.980 990 S CA -0.472 57.683 58.200 -0.075 0.000 0.907 990 S CB -0.402 62.750 63.200 -0.081 0.000 0.790 990 S HN 0.344 nan 8.310 nan 0.000 0.510 991 F N 1.252 121.127 119.950 -0.125 0.000 3.040 991 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 991 F C 0.230 175.895 175.800 -0.225 0.000 0.948 991 F CA 0.303 58.222 58.000 -0.135 0.000 1.022 991 F CB -2.368 36.590 39.000 -0.070 0.000 1.023 991 F HN 0.339 nan 8.300 nan 0.000 0.742 992 N N 0.016 118.549 118.700 -0.278 0.000 2.405 992 N HA 0.369 5.109 4.740 -0.000 0.000 0.285 992 N C -0.950 174.322 175.510 -0.398 0.000 1.262 992 N CA -0.656 52.090 53.050 -0.507 0.000 0.773 992 N CB 1.951 39.669 38.487 -1.283 0.000 1.490 992 N HN 0.067 nan 8.380 nan 0.000 0.486 993 D N 0.623 120.837 120.400 -0.309 0.000 2.863 993 D HA 0.281 4.920 4.640 -0.000 0.000 0.323 993 D C -0.805 175.515 176.300 0.034 0.000 1.286 993 D CA -0.286 53.642 54.000 -0.119 0.000 0.921 993 D CB -0.213 40.564 40.800 -0.038 0.000 1.024 993 D HN 0.184 nan 8.370 nan 0.000 0.505 994 F N 1.554 121.493 119.950 -0.019 0.000 2.471 994 F HA 0.345 4.871 4.527 -0.001 0.000 0.353 994 F C 0.979 176.790 175.800 0.019 0.000 1.113 994 F CA -0.398 57.605 58.000 0.005 0.000 1.262 994 F CB 0.619 39.623 39.000 0.007 0.000 1.146 994 F HN -0.140 nan 8.300 nan 0.000 0.578 995 K N 3.641 124.180 120.400 0.232 0.000 2.397 995 K HA 0.399 4.719 4.320 -0.000 0.000 0.253 995 K C -1.124 175.531 176.600 0.092 0.000 0.932 995 K CA -1.016 55.345 56.287 0.124 0.000 0.795 995 K CB 2.710 35.256 32.500 0.077 0.000 1.159 995 K HN 0.449 nan 8.250 nan 0.000 0.424 996 L N 2.141 123.411 121.223 0.079 0.000 2.397 996 L HA 0.317 4.657 4.340 -0.000 0.000 0.271 996 L C -0.001 176.884 176.870 0.025 0.000 1.148 996 L CA 0.256 55.135 54.840 0.065 0.000 0.825 996 L CB 0.515 42.613 42.059 0.065 0.000 1.117 996 L HN 0.527 nan 8.230 nan 0.000 0.456 997 R N 3.760 124.280 120.500 0.034 0.000 2.360 997 R HA 0.654 4.994 4.340 -0.000 0.000 0.318 997 R C -1.716 174.609 176.300 0.041 0.000 0.950 997 R CA -0.592 55.522 56.100 0.022 0.000 0.837 997 R CB 1.224 31.543 30.300 0.031 0.000 1.165 997 R HN 0.561 nan 8.270 nan 0.000 0.458 998 V N 2.413 122.338 119.914 0.020 0.000 2.667 998 V HA 0.751 4.870 4.120 -0.000 0.000 0.308 998 V C 0.312 176.445 176.094 0.065 0.000 1.048 998 V CA -0.802 61.519 62.300 0.035 0.000 0.928 998 V CB 1.986 33.788 31.823 -0.034 0.000 1.004 998 V HN 0.907 nan 8.190 nan 0.000 0.444 999 G N 3.583 112.444 108.800 0.101 0.000 2.739 999 G HA2 0.748 4.708 3.960 -0.000 0.000 0.291 999 G HA3 0.748 4.708 3.960 -0.000 0.000 0.291 999 G C -1.304 173.668 174.900 0.120 0.000 1.478 999 G CA -0.383 44.782 45.100 0.108 0.000 1.062 999 G HN 0.564 nan 8.290 nan 0.000 0.532 1000 I N 1.995 122.613 120.570 0.079 0.000 2.509 1000 I HA 0.494 4.663 4.170 -0.000 0.000 0.293 1000 I C -0.500 175.665 176.117 0.079 0.000 1.020 1000 I CA -0.929 60.413 61.300 0.070 0.000 1.088 1000 I CB 2.552 40.563 38.000 0.018 0.000 1.267 1000 I HN 0.452 nan 8.210 nan 0.000 0.430 1001 N N 4.146 122.905 118.700 0.100 0.000 2.396 1001 N HA 0.386 5.125 4.740 -0.000 0.000 0.275 1001 N C -1.694 173.907 175.510 0.151 0.000 1.218 1001 N CA -0.484 52.634 53.050 0.115 0.000 0.812 1001 N CB 2.253 40.787 38.487 0.078 0.000 1.592 1001 N HN 0.745 nan 8.380 nan 0.000 0.480 1002 H N 0.732 119.811 119.070 0.016 0.000 2.812 1002 H HA 0.857 5.413 4.556 -0.000 0.000 0.355 1002 H C -0.077 175.282 175.328 0.051 0.000 1.207 1002 H CA 0.031 56.101 56.048 0.035 0.000 1.217 1002 H CB 1.702 31.472 29.762 0.013 0.000 1.874 1002 H HN 0.864 nan 8.280 nan 0.000 0.581 1003 G N 0.039 108.755 108.800 -0.141 0.000 2.347 1003 G HA2 0.032 3.992 3.960 -0.000 0.000 0.341 1003 G HA3 0.032 3.992 3.960 -0.000 0.000 0.341 1003 G C -3.293 171.619 174.900 0.020 0.000 1.287 1003 G CA -0.684 44.316 45.100 -0.167 0.000 0.984 1003 G HN 0.639 nan 8.290 nan 0.000 0.526 1004 P HA 0.435 nan 4.420 nan 0.000 0.268 1004 P C 0.235 177.581 177.300 0.076 0.000 1.205 1004 P CA 0.388 63.537 63.100 0.082 0.000 0.771 1004 P CB 1.327 33.066 31.700 0.065 0.000 0.858 1005 V N 0.747 120.726 119.914 0.108 0.000 3.160 1005 V HA 0.650 4.770 4.120 -0.000 0.000 0.310 1005 V C -0.801 175.367 176.094 0.123 0.000 1.181 1005 V CA -1.175 61.174 62.300 0.081 0.000 1.047 1005 V CB 2.064 33.892 31.823 0.009 0.000 1.068 1005 V HN 0.162 nan 8.190 nan 0.000 0.441 1006 I N 2.301 122.948 120.570 0.129 0.000 2.382 1006 I HA 0.818 4.988 4.170 -0.000 0.000 0.286 1006 I C 0.648 176.880 176.117 0.193 0.000 1.002 1006 I CA 0.138 61.528 61.300 0.150 0.000 1.135 1006 I CB 1.236 39.272 38.000 0.060 0.000 1.288 1006 I HN 1.110 nan 8.210 nan 0.000 0.448 1007 A N 4.027 126.914 122.820 0.112 0.000 2.257 1007 A HA 0.986 5.305 4.320 -0.000 0.000 0.290 1007 A C 0.550 178.214 177.584 0.133 0.000 1.201 1007 A CA 0.291 52.323 52.037 -0.007 0.000 0.863 1007 A CB 0.234 19.151 19.000 -0.138 0.000 1.256 1007 A HN 1.147 nan 8.150 nan 0.000 0.506 1008 G N -2.946 105.758 108.800 -0.160 0.000 2.352 1008 G HA2 0.414 4.374 3.960 -0.000 0.000 0.324 1008 G HA3 0.414 4.374 3.960 -0.000 0.000 0.324 1008 G C -0.808 174.135 174.900 0.071 0.000 1.249 1008 G CA -0.245 44.877 45.100 0.036 0.000 1.053 1008 G HN 1.873 nan 8.290 nan 0.000 0.492 1009 V N -0.436 119.619 119.914 0.234 0.000 2.864 1009 V HA 0.900 5.020 4.120 -0.000 0.000 0.314 1009 V C 0.189 176.433 176.094 0.250 0.000 1.073 1009 V CA -0.808 61.623 62.300 0.219 0.000 0.956 1009 V CB 1.823 33.727 31.823 0.135 0.000 1.023 1009 V HN 1.234 nan 8.190 nan 0.000 0.435 1010 I N 1.140 121.853 120.570 0.238 0.000 2.802 1010 I HA 0.816 4.985 4.170 -0.000 0.000 0.298 1010 I C -0.064 176.124 176.117 0.118 0.000 1.176 1010 I CA 0.245 61.646 61.300 0.169 0.000 1.025 1010 I CB 2.076 40.230 38.000 0.257 0.000 1.243 1010 I HN 1.237 nan 8.210 nan 0.000 0.424 1011 G N 4.051 112.895 108.800 0.073 0.000 2.907 1011 G HA2 0.124 4.083 3.960 -0.000 0.000 0.686 1011 G HA3 0.124 4.083 3.960 -0.000 0.000 0.686 1011 G C -0.046 174.878 174.900 0.041 0.000 1.115 1011 G CA -0.140 44.992 45.100 0.054 0.000 0.760 1011 G HN 1.215 nan 8.290 nan 0.000 0.620 1012 A N 1.207 124.044 122.820 0.028 0.000 1.984 1012 A HA 0.170 4.489 4.320 -0.000 0.000 0.214 1012 A C 2.254 179.851 177.584 0.022 0.000 1.173 1012 A CA 2.075 54.125 52.037 0.021 0.000 0.673 1012 A CB -0.234 18.775 19.000 0.014 0.000 0.830 1012 A HN 0.688 nan 8.150 nan 0.000 0.453 1013 Q N -0.255 119.558 119.800 0.022 0.000 2.020 1013 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 1013 Q C 0.556 176.570 176.000 0.023 0.000 0.982 1013 Q CA 1.292 57.107 55.803 0.020 0.000 0.838 1013 Q CB -0.006 28.743 28.738 0.019 0.000 0.899 1013 Q HN 0.530 nan 8.270 nan 0.000 0.423 1014 K N 0.424 120.841 120.400 0.028 0.000 2.761 1014 K HA 0.261 4.580 4.320 -0.000 0.000 0.257 1014 K C -2.760 173.866 176.600 0.043 0.000 1.053 1014 K CA -1.677 54.629 56.287 0.032 0.000 1.035 1014 K CB 1.577 34.092 32.500 0.026 0.000 1.267 1014 K HN -0.141 nan 8.250 nan 0.000 0.505 1015 P HA -0.052 nan 4.420 nan 0.000 0.260 1015 P C -1.171 176.176 177.300 0.079 0.000 1.172 1015 P CA 0.513 63.654 63.100 0.069 0.000 0.760 1015 P CB 0.484 32.224 31.700 0.067 0.000 0.773 1016 Q N 1.700 121.554 119.800 0.090 0.000 2.356 1016 Q HA 0.338 4.678 4.340 -0.000 0.000 0.270 1016 Q C -1.086 174.978 176.000 0.107 0.000 1.058 1016 Q CA -0.787 55.069 55.803 0.088 0.000 0.802 1016 Q CB 1.888 30.656 28.738 0.050 0.000 1.303 1016 Q HN 0.414 nan 8.270 nan 0.000 0.444 1017 Y N 2.366 122.668 120.300 0.003 0.000 2.496 1017 Y HA 0.105 4.655 4.550 -0.000 0.000 0.334 1017 Y C -0.389 175.437 175.900 -0.123 0.000 1.080 1017 Y CA 1.002 59.093 58.100 -0.015 0.000 1.355 1017 Y CB 0.460 38.906 38.460 -0.023 0.000 1.193 1017 Y HN 0.582 nan 8.280 nan 0.000 0.523 1018 D N 5.207 125.334 120.400 -0.456 0.000 2.610 1018 D HA 0.453 5.093 4.640 -0.000 0.000 0.271 1018 D C -1.315 174.412 176.300 -0.955 0.000 1.174 1018 D CA -0.526 53.069 54.000 -0.675 0.000 0.949 1018 D CB 1.961 42.211 40.800 -0.915 0.000 1.430 1018 D HN 0.568 nan 8.370 nan 0.000 0.467 1019 I N -2.175 117.837 120.570 -0.930 0.000 2.582 1019 I HA 0.614 4.783 4.170 -0.000 0.000 0.292 1019 I C -0.736 174.972 176.117 -0.683 0.000 1.066 1019 I CA -0.809 60.115 61.300 -0.626 0.000 1.053 1019 I CB 2.351 40.178 38.000 -0.289 0.000 1.241 1019 I HN 0.133 nan 8.210 nan 0.000 0.421 1020 W N 3.537 124.773 121.300 -0.107 0.000 2.736 1020 W HA 0.799 5.458 4.660 -0.000 0.000 0.355 1020 W C 0.243 176.730 176.519 -0.053 0.000 1.102 1020 W CA -0.757 56.544 57.345 -0.073 0.000 1.164 1020 W CB 2.287 31.686 29.460 -0.102 0.000 1.422 1020 W HN 1.007 nan 8.180 nan 0.000 0.572 1021 G N 0.328 109.244 108.800 0.194 0.000 2.347 1021 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.321 1021 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.321 1021 G C -0.004 174.937 174.900 0.068 0.000 1.412 1021 G CA -0.440 44.725 45.100 0.108 0.000 0.990 1021 G HN 0.540 nan 8.290 nan 0.000 0.637 1022 N N -0.745 117.980 118.700 0.041 0.000 2.120 1022 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 1022 N C 2.179 177.698 175.510 0.014 0.000 1.024 1022 N CA 2.231 55.294 53.050 0.020 0.000 0.852 1022 N CB -0.077 38.414 38.487 0.007 0.000 1.003 1022 N HN 0.555 nan 8.380 nan 0.000 0.424 1023 T N 0.898 115.460 114.554 0.014 0.000 2.685 1023 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 1023 T C 2.014 176.741 174.700 0.046 0.000 1.034 1023 T CA 1.629 63.736 62.100 0.013 0.000 1.149 1023 T CB -0.320 68.553 68.868 0.008 0.000 0.860 1023 T HN 0.105 nan 8.240 nan 0.000 0.449 1024 V N 3.492 123.442 119.914 0.060 0.000 2.379 1024 V HA -0.143 3.976 4.120 -0.000 0.000 0.245 1024 V C 2.482 178.633 176.094 0.095 0.000 1.044 1024 V CA 1.705 64.076 62.300 0.118 0.000 1.036 1024 V CB -0.744 31.122 31.823 0.072 0.000 0.664 1024 V HN 0.699 nan 8.190 nan 0.000 0.453 1025 N N 0.673 119.376 118.700 0.006 0.000 2.409 1025 N HA -0.083 4.657 4.740 -0.000 0.000 0.179 1025 N C 1.672 177.116 175.510 -0.110 0.000 1.032 1025 N CA 1.167 54.165 53.050 -0.087 0.000 0.898 1025 N CB 0.017 38.471 38.487 -0.054 0.000 0.971 1025 N HN 0.400 nan 8.380 nan 0.000 0.441 1026 V N 1.673 121.559 119.914 -0.046 0.000 2.379 1026 V HA -0.089 4.031 4.120 -0.000 0.000 0.245 1026 V C 2.929 179.001 176.094 -0.036 0.000 1.044 1026 V CA 1.676 63.953 62.300 -0.039 0.000 1.036 1026 V CB -0.925 30.889 31.823 -0.015 0.000 0.664 1026 V HN 0.448 nan 8.190 nan 0.000 0.453 1027 A N -0.057 122.773 122.820 0.015 0.000 1.902 1027 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 1027 A C 2.580 180.136 177.584 -0.047 0.000 1.181 1027 A CA 2.253 54.345 52.037 0.091 0.000 0.623 1027 A CB -0.863 18.296 19.000 0.264 0.000 0.818 1027 A HN 0.543 nan 8.150 nan 0.000 0.443 1028 S N -0.866 114.556 115.700 -0.463 0.000 2.400 1028 S HA -0.192 4.278 4.470 -0.000 0.000 0.232 1028 S C 2.091 176.429 174.600 -0.437 0.000 1.025 1028 S CA 1.379 58.939 58.200 -1.066 0.000 0.993 1028 S CB -0.353 62.089 63.200 -1.263 0.000 0.808 1028 S HN 0.511 nan 8.310 nan 0.000 0.478 1029 R N 0.104 120.459 120.500 -0.241 0.000 2.161 1029 R HA 0.230 4.570 4.340 -0.000 0.000 0.213 1029 R C 1.845 178.105 176.300 -0.066 0.000 1.055 1029 R CA 0.570 56.591 56.100 -0.130 0.000 0.996 1029 R CB -0.514 29.730 30.300 -0.093 0.000 0.901 1029 R HN 0.475 nan 8.270 nan 0.000 0.456 1030 M N 0.572 120.148 119.600 -0.041 0.000 2.700 1030 M HA -0.084 4.395 4.480 -0.000 0.000 0.249 1030 M C 0.973 177.297 176.300 0.040 0.000 1.082 1030 M CA 1.073 56.382 55.300 0.016 0.000 1.077 1030 M CB -0.626 32.000 32.600 0.044 0.000 1.477 1030 M HN -0.007 nan 8.290 nan 0.000 0.529 1031 D N -0.180 120.220 120.400 0.001 0.000 2.840 1031 D HA -0.005 4.634 4.640 -0.000 0.000 0.277 1031 D C 1.823 178.127 176.300 0.006 0.000 1.066 1031 D CA 1.449 55.465 54.000 0.027 0.000 0.979 1031 D CB 0.096 40.926 40.800 0.051 0.000 1.157 1031 D HN 0.230 nan 8.370 nan 0.000 0.466 1032 S N -0.717 114.957 115.700 -0.043 0.000 2.402 1032 S HA -0.166 4.303 4.470 -0.000 0.000 0.233 1032 S C 1.486 176.083 174.600 -0.006 0.000 1.030 1032 S CA 1.630 59.811 58.200 -0.033 0.000 1.003 1032 S CB -1.212 61.949 63.200 -0.065 0.000 0.813 1032 S HN 0.393 nan 8.310 nan 0.000 0.477 1033 T N -0.608 113.947 114.554 0.002 0.000 3.221 1033 T HA 0.654 5.004 4.350 -0.000 0.000 0.246 1033 T C 0.435 175.178 174.700 0.073 0.000 0.952 1033 T CA -0.294 61.822 62.100 0.027 0.000 0.994 1033 T CB 0.355 69.230 68.868 0.011 0.000 1.127 1033 T HN 0.404 nan 8.240 nan 0.000 0.549 1034 G N 0.385 109.231 108.800 0.076 0.000 2.642 1034 G HA2 0.671 4.631 3.960 -0.000 0.000 0.291 1034 G HA3 0.671 4.631 3.960 -0.000 0.000 0.291 1034 G C -1.307 173.645 174.900 0.086 0.000 1.345 1034 G CA -0.871 44.301 45.100 0.120 0.000 1.043 1034 G HN 0.425 nan 8.290 nan 0.000 0.528 1035 V N 0.282 120.203 119.914 0.011 0.000 2.686 1035 V HA 0.319 4.438 4.120 -0.000 0.000 0.306 1035 V C 0.026 176.038 176.094 -0.136 0.000 1.065 1035 V CA -0.630 61.601 62.300 -0.116 0.000 0.894 1035 V CB 1.643 33.273 31.823 -0.323 0.000 1.004 1035 V HN 0.647 nan 8.190 nan 0.000 0.424 1036 L N 3.928 125.102 121.223 -0.083 0.000 2.514 1036 L HA 0.258 4.598 4.340 -0.000 0.000 0.280 1036 L C 0.935 177.752 176.870 -0.087 0.000 1.223 1036 L CA 0.360 55.167 54.840 -0.055 0.000 0.864 1036 L CB -0.294 41.756 42.059 -0.015 0.000 1.118 1036 L HN 0.772 nan 8.230 nan 0.000 0.494 1037 D N -1.032 119.329 120.400 -0.065 0.000 2.792 1037 D HA -0.153 4.487 4.640 -0.000 0.000 0.192 1037 D C -0.195 176.038 176.300 -0.112 0.000 1.007 1037 D CA 1.531 55.490 54.000 -0.069 0.000 1.020 1037 D CB -0.483 40.288 40.800 -0.048 0.000 1.089 1037 D HN 0.458 nan 8.370 nan 0.000 0.438 1038 K N 0.050 120.352 120.400 -0.163 0.000 2.267 1038 K HA 0.701 5.020 4.320 -0.000 0.000 0.246 1038 K C -0.090 176.441 176.600 -0.116 0.000 0.954 1038 K CA -0.772 55.398 56.287 -0.195 0.000 0.824 1038 K CB 1.651 33.885 32.500 -0.445 0.000 1.167 1038 K HN -0.010 nan 8.250 nan 0.000 0.431 1039 I N 1.529 122.062 120.570 -0.061 0.000 2.328 1039 I HA 0.156 4.326 4.170 -0.000 0.000 0.287 1039 I C 0.322 176.530 176.117 0.153 0.000 1.012 1039 I CA -0.238 61.052 61.300 -0.017 0.000 1.195 1039 I CB 1.401 39.314 38.000 -0.144 0.000 1.350 1039 I HN 0.261 nan 8.210 nan 0.000 0.464 1040 Q N 6.444 126.367 119.800 0.205 0.000 2.349 1040 Q HA 0.491 4.831 4.340 -0.000 0.000 0.254 1040 Q C -0.803 175.265 176.000 0.112 0.000 0.980 1040 Q CA -0.527 55.426 55.803 0.250 0.000 0.924 1040 Q CB 1.203 30.105 28.738 0.273 0.000 1.209 1040 Q HN 0.652 nan 8.270 nan 0.000 0.445 1041 V N 0.865 120.834 119.914 0.092 0.000 2.881 1041 V HA 0.655 4.775 4.120 -0.000 0.000 0.316 1041 V C 0.269 176.412 176.094 0.082 0.000 1.070 1041 V CA -0.823 61.516 62.300 0.065 0.000 0.976 1041 V CB 1.367 33.207 31.823 0.029 0.000 1.038 1041 V HN 0.808 nan 8.190 nan 0.000 0.446 1042 T N -1.185 113.411 114.554 0.070 0.000 2.813 1042 T HA 0.242 4.592 4.350 -0.000 0.000 0.297 1042 T C 0.920 175.654 174.700 0.058 0.000 1.036 1042 T CA 0.647 62.795 62.100 0.080 0.000 1.044 1042 T CB 1.049 69.952 68.868 0.058 0.000 0.993 1042 T HN 0.983 nan 8.240 nan 0.000 0.535 1043 E N 0.564 120.811 120.200 0.078 0.000 2.058 1043 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 1043 E C 1.838 178.367 176.600 -0.118 0.000 0.997 1043 E CA 1.714 58.064 56.400 -0.083 0.000 0.801 1043 E CB -0.121 29.611 29.700 0.054 0.000 0.746 1043 E HN 0.825 nan 8.360 nan 0.000 0.450 1044 E N -0.161 120.033 120.200 -0.010 0.000 2.049 1044 E HA -0.197 4.153 4.350 -0.000 0.000 0.198 1044 E C 2.135 178.746 176.600 0.019 0.000 1.007 1044 E CA 2.129 58.557 56.400 0.046 0.000 0.809 1044 E CB -0.461 29.326 29.700 0.144 0.000 0.749 1044 E HN 0.223 nan 8.360 nan 0.000 0.450 1045 T N 0.001 114.590 114.554 0.057 0.000 2.788 1045 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 1045 T C 2.012 176.625 174.700 -0.144 0.000 1.044 1045 T CA 1.378 63.439 62.100 -0.064 0.000 1.139 1045 T CB -0.376 68.517 68.868 0.043 0.000 0.867 1045 T HN 0.151 nan 8.240 nan 0.000 0.454 1046 S N 0.836 116.437 115.700 -0.164 0.000 2.368 1046 S HA -0.017 4.453 4.470 -0.000 0.000 0.225 1046 S C 2.040 176.509 174.600 -0.219 0.000 1.030 1046 S CA 0.818 58.874 58.200 -0.240 0.000 0.999 1046 S CB -0.522 62.356 63.200 -0.536 0.000 0.844 1046 S HN 0.448 nan 8.310 nan 0.000 0.459 1047 L N 0.860 121.947 121.223 -0.226 0.000 2.042 1047 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 1047 L C 2.350 179.132 176.870 -0.148 0.000 1.076 1047 L CA 1.469 56.204 54.840 -0.174 0.000 0.749 1047 L CB -0.636 41.334 42.059 -0.148 0.000 0.893 1047 L HN 0.397 nan 8.230 nan 0.000 0.432 1048 I N -0.585 119.864 120.570 -0.201 0.000 2.233 1048 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 1048 I C 2.367 178.431 176.117 -0.088 0.000 1.093 1048 I CA 1.112 62.283 61.300 -0.216 0.000 1.380 1048 I CB -0.366 37.379 38.000 -0.426 0.000 1.067 1048 I HN 0.157 nan 8.210 nan 0.000 0.413 1049 L N 0.301 121.495 121.223 -0.048 0.000 2.187 1049 L HA -0.251 4.089 4.340 -0.000 0.000 0.213 1049 L C 2.633 179.577 176.870 0.124 0.000 1.100 1049 L CA 1.406 56.317 54.840 0.120 0.000 0.765 1049 L CB -0.650 41.481 42.059 0.120 0.000 0.904 1049 L HN 0.367 nan 8.230 nan 0.000 0.437 1050 Q N -0.549 119.269 119.800 0.029 0.000 2.079 1050 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 1050 Q C 2.248 178.249 176.000 0.002 0.000 0.974 1050 Q CA 2.020 57.833 55.803 0.017 0.000 0.840 1050 Q CB -0.171 28.554 28.738 -0.021 0.000 0.898 1050 Q HN 0.630 nan 8.270 nan 0.000 0.430 1051 T N -1.763 112.786 114.554 -0.009 0.000 3.072 1051 T HA 0.026 4.376 4.350 -0.000 0.000 0.266 1051 T C 1.520 176.222 174.700 0.002 0.000 1.127 1051 T CA 0.527 62.626 62.100 -0.002 0.000 1.107 1051 T CB -0.015 68.855 68.868 0.003 0.000 0.910 1051 T HN 0.137 nan 8.240 nan 0.000 0.513 1052 L N -0.225 120.999 121.223 0.002 0.000 2.590 1052 L HA 0.504 4.844 4.340 -0.000 0.000 0.227 1052 L C 2.082 178.874 176.870 -0.130 0.000 1.099 1052 L CA 0.409 55.235 54.840 -0.023 0.000 0.872 1052 L CB 0.122 42.202 42.059 0.035 0.000 1.088 1052 L HN 0.543 nan 8.230 nan 0.000 0.479 1053 G N -1.369 107.360 108.800 -0.119 0.000 2.260 1053 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.179 1053 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.179 1053 G C -0.077 174.717 174.900 -0.176 0.000 1.002 1053 G CA -0.677 44.315 45.100 -0.180 0.000 0.677 1053 G HN 0.166 nan 8.290 nan 0.000 0.486 1054 Y N 2.495 122.806 120.300 0.019 0.000 2.304 1054 Y HA 0.501 5.051 4.550 -0.000 0.000 0.328 1054 Y C 1.315 177.231 175.900 0.026 0.000 1.123 1054 Y CA 0.279 58.401 58.100 0.036 0.000 1.218 1054 Y CB 1.322 39.812 38.460 0.051 0.000 1.207 1054 Y HN 0.197 nan 8.280 nan 0.000 0.495 1055 T N -0.060 114.620 114.554 0.211 0.000 2.928 1055 T HA 0.708 5.058 4.350 -0.000 0.000 0.284 1055 T C -0.393 174.394 174.700 0.144 0.000 1.008 1055 T CA -0.689 61.493 62.100 0.136 0.000 1.057 1055 T CB 0.970 69.900 68.868 0.103 0.000 1.018 1055 T HN 0.662 nan 8.240 nan 0.000 0.493 1056 C N 1.157 120.531 119.300 0.122 0.000 2.971 1056 C HA 0.891 5.351 4.460 -0.000 0.000 0.310 1056 C C -0.069 175.043 174.990 0.203 0.000 1.285 1056 C CA -0.681 58.431 59.018 0.157 0.000 1.593 1056 C CB 2.021 29.826 27.740 0.108 0.000 2.076 1056 C HN 1.114 nan 8.230 nan 0.000 0.472 1057 T N 0.062 114.768 114.554 0.253 0.000 2.893 1057 T HA 0.354 4.703 4.350 -0.000 0.000 0.293 1057 T C -0.719 174.034 174.700 0.088 0.000 1.027 1057 T CA -0.328 61.890 62.100 0.197 0.000 0.988 1057 T CB 1.322 70.288 68.868 0.164 0.000 1.043 1057 T HN 0.850 nan 8.240 nan 0.000 0.461 1058 C N 3.597 122.811 119.300 -0.144 0.000 2.499 1058 C HA 0.326 4.785 4.460 -0.000 0.000 0.386 1058 C C 2.177 176.881 174.990 -0.476 0.000 1.293 1058 C CA -0.369 58.244 59.018 -0.676 0.000 1.884 1058 C CB -0.606 26.737 27.740 -0.662 0.000 2.509 1058 C HN 1.039 nan 8.230 nan 0.000 0.566 1059 R N 3.398 123.494 120.500 -0.673 0.000 2.090 1059 R HA 0.264 4.604 4.340 -0.000 0.000 0.228 1059 R C 1.140 177.243 176.300 -0.328 0.000 1.110 1059 R CA 1.583 57.336 56.100 -0.579 0.000 0.973 1059 R CB -0.153 29.587 30.300 -0.933 0.000 0.869 1059 R HN 1.102 nan 8.270 nan 0.000 0.440 1060 G N 0.024 108.605 108.800 -0.364 0.000 2.250 1060 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.196 1060 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.196 1060 G C -1.276 173.501 174.900 -0.205 0.000 1.308 1060 G CA -0.347 44.613 45.100 -0.234 0.000 1.207 1060 G HN 0.053 nan 8.290 nan 0.000 0.505 1061 I N 1.547 122.040 120.570 -0.129 0.000 2.359 1061 I HA 0.461 4.631 4.170 -0.000 0.000 0.284 1061 I C -0.177 175.896 176.117 -0.073 0.000 1.018 1061 I CA -0.861 60.384 61.300 -0.093 0.000 1.173 1061 I CB 0.871 38.832 38.000 -0.064 0.000 1.326 1061 I HN 0.344 nan 8.210 nan 0.000 0.462 1062 I N 6.005 126.532 120.570 -0.071 0.000 2.385 1062 I HA 0.207 4.377 4.170 -0.000 0.000 0.294 1062 I C 0.603 176.698 176.117 -0.037 0.000 0.988 1062 I CA -0.380 60.890 61.300 -0.050 0.000 1.265 1062 I CB 1.292 39.262 38.000 -0.050 0.000 1.388 1062 I HN 0.497 nan 8.210 nan 0.000 0.480 1063 N N 6.710 125.392 118.700 -0.029 0.000 2.401 1063 N HA 0.100 4.840 4.740 -0.000 0.000 0.255 1063 N C -0.994 174.501 175.510 -0.025 0.000 1.110 1063 N CA -0.194 52.841 53.050 -0.024 0.000 0.949 1063 N CB 0.922 39.397 38.487 -0.020 0.000 1.110 1063 N HN 0.227 nan 8.380 nan 0.000 0.490 1064 V N 5.403 125.303 119.914 -0.025 0.000 2.299 1064 V HA 0.066 4.186 4.120 -0.000 0.000 0.255 1064 V C 0.934 177.014 176.094 -0.023 0.000 1.100 1064 V CA -0.800 61.484 62.300 -0.027 0.000 0.938 1064 V CB -0.044 31.764 31.823 -0.027 0.000 1.139 1064 V HN 0.581 nan 8.190 nan 0.000 0.490 1065 K N 3.955 124.340 120.400 -0.024 0.000 2.401 1065 K HA 0.019 4.339 4.320 -0.000 0.000 0.267 1065 K C 1.298 177.887 176.600 -0.018 0.000 1.140 1065 K CA 1.349 57.624 56.287 -0.020 0.000 1.199 1065 K CB -0.491 31.996 32.500 -0.022 0.000 0.822 1065 K HN 1.004 nan 8.250 nan 0.000 0.488 1066 G N 3.849 112.640 108.800 -0.014 0.000 2.308 1066 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.221 1066 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.221 1066 G C 0.844 175.738 174.900 -0.011 0.000 1.032 1066 G CA 0.381 45.474 45.100 -0.012 0.000 0.623 1066 G HN 0.634 nan 8.290 nan 0.000 0.506 1067 K N 0.906 121.298 120.400 -0.013 0.000 2.355 1067 K HA 0.463 4.782 4.320 -0.000 0.000 0.198 1067 K C 1.358 177.951 176.600 -0.011 0.000 1.039 1067 K CA 1.262 57.542 56.287 -0.011 0.000 1.075 1067 K CB 0.398 32.890 32.500 -0.012 0.000 0.870 1067 K HN 1.621 nan 8.250 nan 0.000 0.540 1068 G N 1.054 109.846 108.800 -0.013 0.000 2.545 1068 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 1068 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 1068 G C -1.345 173.545 174.900 -0.016 0.000 1.314 1068 G CA -0.579 44.513 45.100 -0.013 0.000 0.906 1068 G HN 0.237 nan 8.290 nan 0.000 0.563 1069 D N 1.241 121.631 120.400 -0.015 0.000 2.325 1069 D HA 0.536 5.176 4.640 -0.000 0.000 0.251 1069 D C 0.373 176.662 176.300 -0.019 0.000 1.196 1069 D CA 0.423 54.411 54.000 -0.020 0.000 0.866 1069 D CB 0.834 41.622 40.800 -0.020 0.000 1.101 1069 D HN 0.444 nan 8.370 nan 0.000 0.476 1070 L N 1.919 123.128 121.223 -0.023 0.000 2.381 1070 L HA 0.388 4.727 4.340 -0.000 0.000 0.268 1070 L C 0.432 177.284 176.870 -0.030 0.000 0.997 1070 L CA -0.974 53.856 54.840 -0.017 0.000 0.818 1070 L CB 2.461 44.514 42.059 -0.010 0.000 1.310 1070 L HN 0.027 nan 8.230 nan 0.000 0.416 1071 K N 1.522 121.912 120.400 -0.016 0.000 2.298 1071 K HA 0.394 4.714 4.320 -0.000 0.000 0.280 1071 K C -0.307 176.282 176.600 -0.018 0.000 1.032 1071 K CA -0.141 56.118 56.287 -0.048 0.000 0.958 1071 K CB 1.032 33.531 32.500 -0.003 0.000 0.978 1071 K HN 0.774 nan 8.250 nan 0.000 0.472 1072 T N -0.041 114.420 114.554 -0.154 0.000 2.907 1072 T HA 0.520 4.870 4.350 -0.000 0.000 0.290 1072 T C -1.199 173.302 174.700 -0.332 0.000 1.066 1072 T CA -0.749 61.285 62.100 -0.110 0.000 1.012 1072 T CB 0.848 69.621 68.868 -0.158 0.000 1.184 1072 T HN 0.426 nan 8.240 nan 0.000 0.522 1073 Y N -0.646 119.492 120.300 -0.270 0.000 2.544 1073 Y HA 0.649 5.199 4.550 -0.000 0.000 0.342 1073 Y C -1.050 174.696 175.900 -0.256 0.000 1.062 1073 Y CA -1.483 56.448 58.100 -0.280 0.000 1.023 1073 Y CB 1.778 40.169 38.460 -0.114 0.000 1.308 1073 Y HN 0.637 nan 8.280 nan 0.000 0.457 1074 F N 1.369 121.395 119.950 0.127 0.000 2.397 1074 F HA 0.592 5.119 4.527 -0.000 0.000 0.331 1074 F C 0.058 175.902 175.800 0.073 0.000 1.090 1074 F CA -1.429 56.610 58.000 0.066 0.000 1.065 1074 F CB 0.853 39.873 39.000 0.032 0.000 1.184 1074 F HN 0.031 nan 8.300 nan 0.000 0.499 1075 V N 2.872 122.923 119.914 0.229 0.000 2.607 1075 V HA 0.252 4.372 4.120 -0.000 0.000 0.289 1075 V C -0.110 176.068 176.094 0.141 0.000 1.053 1075 V CA -0.800 61.569 62.300 0.116 0.000 0.996 1075 V CB 1.082 32.885 31.823 -0.033 0.000 0.995 1075 V HN 0.611 nan 8.190 nan 0.000 0.476 1076 N N 1.954 120.750 118.700 0.161 0.000 2.509 1076 N HA 0.585 5.325 4.740 -0.000 0.000 0.287 1076 N C -0.018 175.612 175.510 0.200 0.000 1.121 1076 N CA -0.331 52.816 53.050 0.162 0.000 0.977 1076 N CB 1.453 40.027 38.487 0.145 0.000 1.167 1076 N HN 0.758 nan 8.380 nan 0.000 0.476 1077 T N 0.000 114.654 114.554 0.167 0.000 3.816 1077 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1077 T CA 0.000 62.194 62.100 0.157 0.000 1.349 1077 T CB 0.000 68.968 68.868 0.167 0.000 0.612 1077 T HN 0.000 nan 8.240 nan 0.000 0.658