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 3i36_1_A DATA FIRST_RESID 897 DATA SEQUENCE SKLIRVENFE AYFKKQQADS NCGFAEEYED LKLIGISLPK YAAEIAENRG DATA SEQUENCE KNRYNNVLPY DISRVKLSVQ THSTDDYINA NYMPGYHSKK DFIATQGPLP DATA SEQUENCE NTLKDFWRMV WEKNVYAIVM LTKCVEQGRT KCEEYWPSKQ AQDYGDITVA DATA SEQUENCE MTSEVVLPEW TIRDFVVKNM QSSESHPLRQ FHFTSWPDHG VPDTTDLLIN DATA SEQUENCE FRYLVRDYMK QIPPESPILV HCSAGVGRTG TFIAIDRLIY QIENENTVDV DATA SEQUENCE YGIVYDLRMH RPLMVQTEDQ YVFLNQCVLD IIRAQK 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 897 S HA 0.000 nan 4.470 nan 0.000 0.327 897 S C 0.000 174.579 174.600 -0.036 0.000 1.055 897 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 897 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 898 K N 0.705 121.083 120.400 -0.036 0.000 2.426 898 K HA 0.299 4.548 4.320 -0.117 0.000 0.193 898 K C 0.294 176.895 176.600 0.002 0.000 1.028 898 K CA 0.015 56.292 56.287 -0.015 0.000 1.047 898 K CB -0.063 32.443 32.500 0.009 0.000 0.821 898 K HN 0.636 nan 8.250 nan 0.000 0.513 899 L N 2.683 123.904 121.223 -0.004 0.000 2.369 899 L HA 0.123 4.392 4.340 -0.117 0.000 0.279 899 L C -0.242 176.609 176.870 -0.032 0.000 1.108 899 L CA -0.089 54.750 54.840 -0.002 0.000 0.852 899 L CB 0.401 42.464 42.059 0.006 0.000 1.169 899 L HN -0.145 nan 8.230 nan 0.000 0.452 900 I N 4.753 125.298 120.570 -0.043 0.000 2.362 900 I HA 0.340 4.440 4.170 -0.117 0.000 0.289 900 I C 0.402 176.539 176.117 0.034 0.000 0.994 900 I CA -0.559 60.715 61.300 -0.044 0.000 1.158 900 I CB 1.495 39.401 38.000 -0.156 0.000 1.315 900 I HN 0.570 nan 8.210 nan 0.000 0.451 901 R N 3.412 123.936 120.500 0.039 0.000 2.590 901 R HA 0.118 4.387 4.340 -0.117 0.000 0.274 901 R C 1.537 177.889 176.300 0.087 0.000 1.061 901 R CA -0.245 55.882 56.100 0.046 0.000 1.081 901 R CB 1.065 31.387 30.300 0.037 0.000 0.984 901 R HN 0.625 nan 8.270 nan 0.000 0.448 902 V N 0.730 120.678 119.914 0.056 0.000 2.392 902 V HA -0.297 3.752 4.120 -0.117 0.000 0.249 902 V C 1.813 177.974 176.094 0.112 0.000 1.059 902 V CA 2.115 64.458 62.300 0.072 0.000 1.051 902 V CB -0.811 31.009 31.823 -0.005 0.000 0.658 902 V HN 0.950 nan 8.190 nan 0.000 0.455 903 E N 1.178 121.422 120.200 0.074 0.000 2.331 903 E HA -0.212 4.068 4.350 -0.117 0.000 0.199 903 E C 1.479 178.132 176.600 0.089 0.000 1.008 903 E CA 1.728 58.169 56.400 0.068 0.000 0.843 903 E CB -0.479 29.247 29.700 0.043 0.000 0.761 903 E HN 0.671 nan 8.360 nan 0.000 0.507 904 N N -0.734 118.035 118.700 0.115 0.000 2.184 904 N HA 0.063 4.733 4.740 -0.117 0.000 0.206 904 N C 0.538 176.155 175.510 0.179 0.000 1.151 904 N CA -0.074 53.047 53.050 0.117 0.000 0.878 904 N CB 0.008 38.546 38.487 0.084 0.000 1.014 904 N HN 0.156 nan 8.380 nan 0.000 0.512 905 F N 2.382 122.390 119.950 0.095 0.000 2.146 905 F HA -0.083 4.371 4.527 -0.121 0.000 0.298 905 F C 2.385 178.353 175.800 0.281 0.000 1.096 905 F CA 1.427 59.535 58.000 0.179 0.000 1.275 905 F CB 0.236 39.303 39.000 0.112 0.000 1.008 905 F HN 0.023 nan 8.300 nan 0.000 0.480 906 E N 0.090 120.433 120.200 0.238 0.000 2.077 906 E HA -0.205 4.074 4.350 -0.117 0.000 0.193 906 E C 2.223 178.876 176.600 0.088 0.000 0.989 906 E CA 1.188 57.673 56.400 0.141 0.000 0.800 906 E CB -0.304 29.459 29.700 0.104 0.000 0.746 906 E HN 0.427 nan 8.360 nan 0.000 0.452 907 A N 0.150 123.015 122.820 0.075 0.000 1.930 907 A HA -0.187 4.063 4.320 -0.117 0.000 0.217 907 A C 2.076 179.660 177.584 0.001 0.000 1.175 907 A CA 1.460 53.521 52.037 0.041 0.000 0.627 907 A CB -0.953 18.073 19.000 0.044 0.000 0.815 907 A HN 0.629 nan 8.150 nan 0.000 0.443 908 Y N -0.829 119.391 120.300 -0.133 0.000 2.181 908 Y HA -0.233 4.246 4.550 -0.119 0.000 0.288 908 Y C 1.978 177.706 175.900 -0.286 0.000 1.146 908 Y CA 2.039 60.011 58.100 -0.214 0.000 1.164 908 Y CB -0.572 37.740 38.460 -0.248 0.000 0.982 908 Y HN 0.304 nan 8.280 nan 0.000 0.515 909 F N 1.530 121.141 119.950 -0.565 0.000 2.102 909 F HA -0.137 4.316 4.527 -0.124 0.000 0.298 909 F C 2.464 178.067 175.800 -0.329 0.000 1.105 909 F CA 2.927 60.656 58.000 -0.452 0.000 1.239 909 F CB -0.819 38.067 39.000 -0.190 0.000 0.991 909 F HN 0.061 nan 8.300 nan 0.000 0.474 910 K N 0.832 121.269 120.400 0.061 0.000 2.063 910 K HA -0.223 4.026 4.320 -0.117 0.000 0.208 910 K C 2.107 178.581 176.600 -0.209 0.000 1.048 910 K CA 1.882 58.171 56.287 0.004 0.000 0.928 910 K CB -1.143 31.382 32.500 0.042 0.000 0.713 910 K HN 0.502 nan 8.250 nan 0.000 0.442 911 K N -0.214 120.014 120.400 -0.286 0.000 2.032 911 K HA -0.190 4.060 4.320 -0.117 0.000 0.209 911 K C 2.275 178.575 176.600 -0.501 0.000 1.048 911 K CA 1.579 57.672 56.287 -0.325 0.000 0.927 911 K CB 0.036 32.362 32.500 -0.290 0.000 0.712 911 K HN 0.375 nan 8.250 nan 0.000 0.441 912 Q N 0.112 119.381 119.800 -0.884 0.000 2.311 912 Q HA -0.125 4.144 4.340 -0.117 0.000 0.203 912 Q C 1.684 177.021 176.000 -1.104 0.000 0.954 912 Q CA 1.047 56.089 55.803 -1.268 0.000 0.885 912 Q CB 0.201 27.499 28.738 -2.399 0.000 0.963 912 Q HN 0.512 nan 8.270 nan 0.000 0.471 913 Q N -0.161 119.176 119.800 -0.771 0.000 2.389 913 Q HA 0.149 4.419 4.340 -0.117 0.000 0.204 913 Q C 0.061 175.949 176.000 -0.188 0.000 0.944 913 Q CA 0.080 55.673 55.803 -0.349 0.000 0.908 913 Q CB 0.320 28.918 28.738 -0.234 0.000 1.002 913 Q HN 0.223 nan 8.270 nan 0.000 0.493 914 A N 1.411 124.103 122.820 -0.213 0.000 2.507 914 A HA 0.013 4.263 4.320 -0.117 0.000 0.235 914 A C -0.232 177.292 177.584 -0.100 0.000 1.070 914 A CA 0.307 52.268 52.037 -0.127 0.000 0.768 914 A CB 0.036 18.958 19.000 -0.129 0.000 1.011 914 A HN 0.575 nan 8.150 nan 0.000 0.502 915 D N 0.093 120.458 120.400 -0.058 0.000 2.737 915 D HA -0.153 4.416 4.640 -0.117 0.000 0.238 915 D C 0.391 176.675 176.300 -0.027 0.000 1.157 915 D CA 1.900 55.877 54.000 -0.039 0.000 0.694 915 D CB -1.618 39.155 40.800 -0.044 0.000 1.021 915 D HN 1.244 nan 8.370 nan 0.000 0.420 916 S N 0.415 116.107 115.700 -0.013 0.000 3.783 916 S HA -0.317 4.082 4.470 -0.117 0.000 0.360 916 S C 0.439 175.051 174.600 0.019 0.000 1.006 916 S CA 0.879 59.085 58.200 0.009 0.000 1.115 916 S CB -1.014 62.194 63.200 0.013 0.000 0.893 916 S HN 0.554 nan 8.310 nan 0.000 0.475 917 N N -1.733 116.970 118.700 0.005 0.000 2.747 917 N HA -0.210 4.460 4.740 -0.117 0.000 0.249 917 N C 1.034 176.550 175.510 0.011 0.000 1.107 917 N CA 1.022 54.100 53.050 0.046 0.000 0.707 917 N CB -2.315 36.274 38.487 0.171 0.000 1.054 917 N HN 0.681 nan 8.380 nan 0.000 0.555 918 C N -0.460 118.807 119.300 -0.055 0.000 2.398 918 C HA -0.092 4.297 4.460 -0.117 0.000 0.276 918 C C 2.785 177.737 174.990 -0.063 0.000 1.222 918 C CA 1.879 60.871 59.018 -0.044 0.000 1.746 918 C CB -1.171 26.532 27.740 -0.061 0.000 2.039 918 C HN 0.685 nan 8.230 nan 0.000 0.470 919 G N -1.088 107.597 108.800 -0.191 0.000 2.418 919 G HA2 -0.150 3.740 3.960 -0.117 0.000 0.217 919 G HA3 -0.150 3.740 3.960 -0.117 0.000 0.217 919 G C 1.505 176.332 174.900 -0.120 0.000 1.158 919 G CA 0.928 45.884 45.100 -0.240 0.000 0.771 919 G HN 0.585 nan 8.290 nan 0.000 0.545 920 F N 1.562 121.501 119.950 -0.018 0.000 2.134 920 F HA -0.020 4.441 4.527 -0.109 0.000 0.299 920 F C 3.149 179.036 175.800 0.145 0.000 1.097 920 F CA 0.563 58.645 58.000 0.136 0.000 1.264 920 F CB -0.025 39.033 39.000 0.095 0.000 1.001 920 F HN 0.244 nan 8.300 nan 0.000 0.479 921 A N -0.129 122.843 122.820 0.253 0.000 1.940 921 A HA -0.263 3.986 4.320 -0.117 0.000 0.219 921 A C 2.075 179.752 177.584 0.155 0.000 1.176 921 A CA 1.978 54.124 52.037 0.182 0.000 0.631 921 A CB -0.831 18.238 19.000 0.114 0.000 0.814 921 A HN 0.473 nan 8.150 nan 0.000 0.446 922 E N -0.212 120.054 120.200 0.111 0.000 2.072 922 E HA -0.213 4.066 4.350 -0.117 0.000 0.191 922 E C 1.920 178.591 176.600 0.119 0.000 0.985 922 E CA 1.288 57.737 56.400 0.083 0.000 0.801 922 E CB -0.142 29.580 29.700 0.037 0.000 0.750 922 E HN 0.743 nan 8.360 nan 0.000 0.452 923 E N -0.511 119.798 120.200 0.182 0.000 2.051 923 E HA -0.220 4.060 4.350 -0.117 0.000 0.192 923 E C 1.895 178.592 176.600 0.161 0.000 0.991 923 E CA 1.216 57.784 56.400 0.279 0.000 0.799 923 E CB -0.224 29.777 29.700 0.502 0.000 0.748 923 E HN 0.347 nan 8.360 nan 0.000 0.449 924 Y N 1.636 121.813 120.300 -0.206 0.000 2.242 924 Y HA -0.204 4.280 4.550 -0.110 0.000 0.291 924 Y C 2.260 178.078 175.900 -0.136 0.000 1.137 924 Y CA 1.784 59.639 58.100 -0.409 0.000 1.181 924 Y CB 0.063 38.274 38.460 -0.415 0.000 0.989 924 Y HN -0.032 nan 8.280 nan 0.000 0.527 925 E N 0.301 120.495 120.200 -0.010 0.000 2.110 925 E HA -0.187 4.092 4.350 -0.117 0.000 0.193 925 E C 1.600 178.170 176.600 -0.049 0.000 0.988 925 E CA 1.818 58.193 56.400 -0.041 0.000 0.804 925 E CB -0.395 29.325 29.700 0.034 0.000 0.745 925 E HN 0.402 nan 8.360 nan 0.000 0.458 926 D N -0.226 120.198 120.400 0.039 0.000 2.218 926 D HA -0.102 4.467 4.640 -0.117 0.000 0.204 926 D C 1.609 177.962 176.300 0.089 0.000 0.976 926 D CA 0.689 54.764 54.000 0.125 0.000 0.853 926 D CB -0.003 40.961 40.800 0.274 0.000 0.939 926 D HN 0.301 nan 8.370 nan 0.000 0.481 927 L N 0.233 121.408 121.223 -0.080 0.000 2.492 927 L HA 0.002 4.272 4.340 -0.117 0.000 0.223 927 L C 2.274 178.965 176.870 -0.299 0.000 1.132 927 L CA 0.264 54.947 54.840 -0.261 0.000 0.850 927 L CB -0.082 41.715 42.059 -0.436 0.000 0.966 927 L HN -0.061 nan 8.230 nan 0.000 0.454 928 K N 1.131 121.367 120.400 -0.272 0.000 2.044 928 K HA -0.189 4.061 4.320 -0.117 0.000 0.210 928 K C 1.700 178.201 176.600 -0.166 0.000 1.049 928 K CA 1.555 57.696 56.287 -0.244 0.000 0.927 928 K CB -0.022 32.382 32.500 -0.160 0.000 0.713 928 K HN 0.322 nan 8.250 nan 0.000 0.443 929 L N 1.548 122.693 121.223 -0.130 0.000 2.607 929 L HA 0.155 4.424 4.340 -0.117 0.000 0.228 929 L C 0.082 176.864 176.870 -0.146 0.000 1.123 929 L CA -0.620 54.157 54.840 -0.104 0.000 0.890 929 L CB 0.160 42.180 42.059 -0.065 0.000 1.103 929 L HN 0.088 nan 8.230 nan 0.000 0.468 930 I N 1.511 121.947 120.570 -0.224 0.000 2.598 930 I HA 0.077 4.176 4.170 -0.117 0.000 0.284 930 I C 1.556 177.496 176.117 -0.295 0.000 1.140 930 I CA 0.910 61.995 61.300 -0.358 0.000 1.420 930 I CB -0.224 37.363 38.000 -0.690 0.000 1.387 930 I HN 0.391 nan 8.210 nan 0.000 0.553 931 G N 5.866 114.478 108.800 -0.315 0.000 2.234 931 G HA2 -0.329 3.560 3.960 -0.117 0.000 0.260 931 G HA3 -0.329 3.560 3.960 -0.117 0.000 0.260 931 G C 0.920 175.544 174.900 -0.461 0.000 0.987 931 G CA 0.521 45.379 45.100 -0.403 0.000 0.625 931 G HN 0.773 nan 8.290 nan 0.000 0.532 932 I N 0.050 120.502 120.570 -0.197 0.000 2.830 932 I HA 0.158 4.257 4.170 -0.117 0.000 0.263 932 I C 2.196 178.249 176.117 -0.107 0.000 1.230 932 I CA 1.878 63.142 61.300 -0.060 0.000 1.480 932 I CB -0.174 37.823 38.000 -0.005 0.000 1.095 932 I HN 0.370 nan 8.210 nan 0.000 0.455 933 S N 0.711 116.302 115.700 -0.181 0.000 2.575 933 S HA 0.312 4.711 4.470 -0.117 0.000 0.215 933 S C 0.650 175.114 174.600 -0.226 0.000 0.966 933 S CA -0.507 57.605 58.200 -0.147 0.000 0.911 933 S CB -0.728 62.409 63.200 -0.106 0.000 0.780 933 S HN 0.413 nan 8.310 nan 0.000 0.514 934 L N 2.562 123.527 121.223 -0.430 0.000 2.410 934 L HA 0.336 4.605 4.340 -0.117 0.000 0.273 934 L C -2.312 174.385 176.870 -0.288 0.000 1.152 934 L CA -2.101 52.450 54.840 -0.482 0.000 0.855 934 L CB 0.152 41.643 42.059 -0.947 0.000 1.129 934 L HN 0.017 nan 8.230 nan 0.000 0.463 935 P HA 0.011 nan 4.420 nan 0.000 0.266 935 P C -0.932 176.198 177.300 -0.284 0.000 1.195 935 P CA 0.162 62.954 63.100 -0.512 0.000 0.768 935 P CB 0.365 31.594 31.700 -0.785 0.000 0.838 936 K N 2.147 122.376 120.400 -0.285 0.000 3.239 936 K HA 0.207 4.457 4.320 -0.117 0.000 0.204 936 K C 0.100 176.709 176.600 0.014 0.000 1.126 936 K CA -0.167 56.104 56.287 -0.027 0.000 0.948 936 K CB 0.224 32.763 32.500 0.065 0.000 0.818 936 K HN 0.263 nan 8.250 nan 0.000 0.480 937 Y N 0.881 121.229 120.300 0.079 0.000 2.181 937 Y HA -0.183 4.297 4.550 -0.117 0.000 0.288 937 Y C 2.539 178.451 175.900 0.021 0.000 1.146 937 Y CA 1.185 59.310 58.100 0.042 0.000 1.164 937 Y CB -0.643 37.840 38.460 0.038 0.000 0.982 937 Y HN 0.361 nan 8.280 nan 0.000 0.515 938 A N 0.223 123.167 122.820 0.206 0.000 1.902 938 A HA -0.124 4.126 4.320 -0.117 0.000 0.217 938 A C 2.490 180.008 177.584 -0.111 0.000 1.181 938 A CA 1.980 54.087 52.037 0.116 0.000 0.623 938 A CB -1.248 17.905 19.000 0.255 0.000 0.818 938 A HN 0.383 nan 8.150 nan 0.000 0.443 939 A N -0.527 122.296 122.820 0.006 0.000 2.070 939 A HA -0.142 4.108 4.320 -0.117 0.000 0.220 939 A C 1.778 179.261 177.584 -0.168 0.000 1.159 939 A CA 1.651 53.601 52.037 -0.145 0.000 0.656 939 A CB -0.383 18.700 19.000 0.138 0.000 0.800 939 A HN 0.664 nan 8.150 nan 0.000 0.453 940 E N -0.817 119.353 120.200 -0.050 0.000 2.472 940 E HA 0.217 4.497 4.350 -0.117 0.000 0.196 940 E C -0.261 176.317 176.600 -0.036 0.000 1.033 940 E CA -0.457 55.935 56.400 -0.013 0.000 0.886 940 E CB 0.156 29.901 29.700 0.074 0.000 0.944 940 E HN 0.612 nan 8.360 nan 0.000 0.492 941 I N 1.528 122.054 120.570 -0.073 0.000 2.710 941 I HA -0.128 3.972 4.170 -0.117 0.000 0.286 941 I C 1.675 177.745 176.117 -0.078 0.000 1.181 941 I CA -0.189 61.075 61.300 -0.060 0.000 1.430 941 I CB 0.962 38.929 38.000 -0.054 0.000 1.367 941 I HN 0.104 nan 8.210 nan 0.000 0.577 942 A N 5.252 128.047 122.820 -0.042 0.000 1.903 942 A HA -0.240 4.009 4.320 -0.117 0.000 0.219 942 A C 2.003 179.554 177.584 -0.055 0.000 1.191 942 A CA 1.827 53.839 52.037 -0.041 0.000 0.638 942 A CB -0.491 18.494 19.000 -0.025 0.000 0.823 942 A HN 0.818 nan 8.150 nan 0.000 0.451 943 E N 0.289 120.460 120.200 -0.050 0.000 2.204 943 E HA -0.110 4.170 4.350 -0.117 0.000 0.195 943 E C 1.458 178.013 176.600 -0.075 0.000 0.990 943 E CA 1.219 57.589 56.400 -0.050 0.000 0.821 943 E CB -0.175 29.509 29.700 -0.026 0.000 0.750 943 E HN 0.642 nan 8.360 nan 0.000 0.477 944 N N -0.259 118.345 118.700 -0.161 0.000 2.325 944 N HA 0.063 4.733 4.740 -0.117 0.000 0.182 944 N C 1.195 176.560 175.510 -0.242 0.000 1.088 944 N CA 0.165 53.024 53.050 -0.319 0.000 0.879 944 N CB 0.170 38.148 38.487 -0.848 0.000 0.983 944 N HN 0.090 nan 8.380 nan 0.000 0.471 945 R N 0.269 120.680 120.500 -0.148 0.000 2.105 945 R HA -0.017 4.253 4.340 -0.117 0.000 0.239 945 R C 1.943 178.216 176.300 -0.045 0.000 1.135 945 R CA 1.395 57.443 56.100 -0.087 0.000 0.967 945 R CB -0.385 29.882 30.300 -0.054 0.000 0.861 945 R HN 0.131 nan 8.270 nan 0.000 0.442 946 G N 0.591 109.368 108.800 -0.037 0.000 2.848 946 G HA2 -0.146 3.743 3.960 -0.117 0.000 0.208 946 G HA3 -0.146 3.743 3.960 -0.117 0.000 0.208 946 G C 0.897 175.797 174.900 -0.001 0.000 1.152 946 G CA 0.052 45.141 45.100 -0.020 0.000 0.789 946 G HN 0.254 nan 8.290 nan 0.000 0.531 947 K N 0.400 120.818 120.400 0.030 0.000 2.404 947 K HA 0.115 4.365 4.320 -0.117 0.000 0.194 947 K C -0.168 176.502 176.600 0.116 0.000 1.023 947 K CA -0.216 56.132 56.287 0.101 0.000 1.094 947 K CB 0.354 32.994 32.500 0.233 0.000 0.841 947 K HN 0.095 nan 8.250 nan 0.000 0.523 948 N N 1.486 120.226 118.700 0.066 0.000 2.419 948 N HA 0.090 4.759 4.740 -0.117 0.000 0.277 948 N C 0.410 175.880 175.510 -0.067 0.000 1.006 948 N CA -0.078 52.997 53.050 0.041 0.000 0.923 948 N CB 1.752 40.275 38.487 0.060 0.000 1.140 948 N HN 0.046 nan 8.380 nan 0.000 0.488 949 R N 2.142 122.547 120.500 -0.158 0.000 2.066 949 R HA -0.053 4.217 4.340 -0.117 0.000 0.232 949 R C -0.340 175.612 176.300 -0.581 0.000 1.131 949 R CA 1.465 57.314 56.100 -0.419 0.000 0.955 949 R CB 0.136 30.087 30.300 -0.582 0.000 0.851 949 R HN 0.505 nan 8.270 nan 0.000 0.432 950 Y N -0.289 120.012 120.300 0.003 0.000 2.376 950 Y HA 0.228 4.708 4.550 -0.118 0.000 0.340 950 Y C 0.417 176.318 175.900 0.002 0.000 0.965 950 Y CA -1.207 56.893 58.100 0.001 0.000 1.078 950 Y CB 1.564 40.021 38.460 -0.005 0.000 1.193 950 Y HN -0.046 nan 8.280 nan 0.000 0.452 951 N N 2.005 120.790 118.700 0.143 0.000 2.443 951 N HA -0.181 4.489 4.740 -0.117 0.000 0.184 951 N C 0.772 176.327 175.510 0.075 0.000 1.037 951 N CA 1.301 54.399 53.050 0.080 0.000 0.896 951 N CB 0.044 38.566 38.487 0.058 0.000 0.959 951 N HN 0.761 nan 8.380 nan 0.000 0.442 952 N N -0.714 118.041 118.700 0.092 0.000 2.214 952 N HA 0.025 4.695 4.740 -0.117 0.000 0.214 952 N C -0.982 174.550 175.510 0.037 0.000 1.132 952 N CA -0.059 53.022 53.050 0.052 0.000 0.856 952 N CB 0.145 38.653 38.487 0.034 0.000 1.020 952 N HN -0.114 nan 8.380 nan 0.000 0.509 953 V N 1.880 121.836 119.914 0.070 0.000 2.276 953 V HA 0.399 4.449 4.120 -0.117 0.000 0.268 953 V C -0.516 175.583 176.094 0.008 0.000 1.032 953 V CA -0.567 61.752 62.300 0.031 0.000 0.810 953 V CB 0.793 32.673 31.823 0.095 0.000 1.060 953 V HN 0.137 nan 8.190 nan 0.000 0.446 954 L N 6.340 127.526 121.223 -0.062 0.000 2.346 954 L HA 0.612 4.881 4.340 -0.117 0.000 0.276 954 L C -2.373 174.383 176.870 -0.190 0.000 1.006 954 L CA -2.007 52.806 54.840 -0.045 0.000 0.817 954 L CB 3.014 45.071 42.059 -0.003 0.000 1.272 954 L HN 0.292 nan 8.230 nan 0.000 0.421 955 P HA 0.043 nan 4.420 nan 0.000 0.271 955 P C -1.203 176.018 177.300 -0.132 0.000 1.216 955 P CA -0.141 62.855 63.100 -0.174 0.000 0.771 955 P CB 0.325 31.977 31.700 -0.080 0.000 0.864 956 Y N 1.299 121.602 120.300 0.006 0.000 2.497 956 Y HA -0.021 4.458 4.550 -0.117 0.000 0.334 956 Y C 1.953 177.851 175.900 -0.004 0.000 1.199 956 Y CA 0.256 58.340 58.100 -0.027 0.000 1.425 956 Y CB -0.365 38.061 38.460 -0.056 0.000 1.291 956 Y HN 0.387 nan 8.280 nan 0.000 0.562 957 D N 1.742 122.231 120.400 0.147 0.000 2.149 957 D HA -0.227 4.343 4.640 -0.117 0.000 0.198 957 D C 2.162 178.526 176.300 0.106 0.000 0.990 957 D CA 1.421 55.485 54.000 0.106 0.000 0.839 957 D CB -0.040 40.795 40.800 0.058 0.000 0.948 957 D HN 0.718 nan 8.370 nan 0.000 0.460 958 I N 0.549 121.172 120.570 0.088 0.000 2.567 958 I HA -0.221 3.878 4.170 -0.117 0.000 0.257 958 I C 1.283 177.469 176.117 0.115 0.000 1.184 958 I CA 1.151 62.488 61.300 0.062 0.000 1.451 958 I CB 0.185 38.177 38.000 -0.013 0.000 1.089 958 I HN -0.049 nan 8.210 nan 0.000 0.441 959 S N -0.441 115.362 115.700 0.172 0.000 2.787 959 S HA 0.177 4.577 4.470 -0.117 0.000 0.255 959 S C 0.676 175.425 174.600 0.248 0.000 1.051 959 S CA -0.846 57.517 58.200 0.271 0.000 1.124 959 S CB -0.179 63.217 63.200 0.328 0.000 1.104 959 S HN 0.417 nan 8.310 nan 0.000 0.623 960 R N 1.098 121.684 120.500 0.144 0.000 2.643 960 R HA 0.516 4.786 4.340 -0.117 0.000 0.270 960 R C -0.687 175.603 176.300 -0.017 0.000 1.061 960 R CA -0.533 55.577 56.100 0.017 0.000 1.107 960 R CB 0.257 30.567 30.300 0.016 0.000 0.999 960 R HN 0.030 nan 8.270 nan 0.000 0.460 961 V N 3.286 123.041 119.914 -0.264 0.000 2.470 961 V HA 0.106 4.156 4.120 -0.117 0.000 0.276 961 V C 0.273 176.291 176.094 -0.127 0.000 1.040 961 V CA -0.091 61.997 62.300 -0.352 0.000 1.008 961 V CB 0.632 32.110 31.823 -0.575 0.000 0.990 961 V HN 0.696 nan 8.190 nan 0.000 0.477 962 K N 5.962 126.379 120.400 0.030 0.000 2.265 962 K HA 0.607 4.856 4.320 -0.117 0.000 0.267 962 K C -0.672 175.951 176.600 0.038 0.000 0.994 962 K CA -0.444 55.866 56.287 0.039 0.000 0.860 962 K CB 1.539 34.091 32.500 0.087 0.000 1.099 962 K HN 0.506 nan 8.250 nan 0.000 0.448 963 L N 1.170 122.406 121.223 0.020 0.000 2.448 963 L HA 0.301 4.571 4.340 -0.117 0.000 0.258 963 L C 0.856 177.762 176.870 0.061 0.000 1.104 963 L CA -0.826 54.036 54.840 0.036 0.000 0.800 963 L CB 1.013 43.086 42.059 0.024 0.000 1.241 963 L HN 0.680 nan 8.230 nan 0.000 0.472 964 S N 0.115 115.859 115.700 0.073 0.000 2.576 964 S HA 0.330 4.729 4.470 -0.117 0.000 0.272 964 S C -0.290 174.353 174.600 0.071 0.000 1.352 964 S CA -0.901 57.343 58.200 0.075 0.000 1.021 964 S CB 0.914 64.166 63.200 0.087 0.000 0.887 964 S HN 0.462 nan 8.310 nan 0.000 0.542 965 V N 0.436 120.388 119.914 0.064 0.000 2.513 965 V HA 0.585 4.635 4.120 -0.117 0.000 0.299 965 V C 0.035 176.166 176.094 0.061 0.000 1.035 965 V CA -0.745 61.593 62.300 0.063 0.000 0.889 965 V CB 1.229 33.080 31.823 0.046 0.000 0.988 965 V HN 0.882 nan 8.190 nan 0.000 0.440 966 Q N 2.860 122.702 119.800 0.069 0.000 2.363 966 Q HA 0.151 4.420 4.340 -0.117 0.000 0.192 966 Q C 2.038 178.077 176.000 0.065 0.000 0.994 966 Q CA 1.741 57.581 55.803 0.063 0.000 0.848 966 Q CB -0.200 28.576 28.738 0.063 0.000 0.987 966 Q HN 1.053 nan 8.270 nan 0.000 0.559 967 T N -2.988 111.617 114.554 0.085 0.000 2.990 967 T HA 0.226 4.506 4.350 -0.117 0.000 0.250 967 T C -0.133 174.661 174.700 0.156 0.000 1.041 967 T CA 0.175 62.333 62.100 0.097 0.000 1.010 967 T CB 0.118 69.038 68.868 0.086 0.000 1.003 967 T HN 0.191 nan 8.240 nan 0.000 0.499 968 H N 0.138 119.227 119.070 0.032 0.000 2.894 968 H HA 0.537 5.022 4.556 -0.118 0.000 0.367 968 H C 1.153 176.506 175.328 0.041 0.000 1.144 968 H CA -0.032 56.035 56.048 0.032 0.000 1.180 968 H CB 2.202 31.980 29.762 0.028 0.000 1.758 968 H HN 0.002 nan 8.280 nan 0.000 0.541 969 S N 1.106 116.579 115.700 -0.378 0.000 2.400 969 S HA -0.229 4.170 4.470 -0.117 0.000 0.232 969 S C 1.775 176.374 174.600 -0.002 0.000 1.025 969 S CA 1.690 59.787 58.200 -0.172 0.000 0.993 969 S CB -0.784 62.278 63.200 -0.230 0.000 0.808 969 S HN 0.788 nan 8.310 nan 0.000 0.478 970 T N -0.861 113.760 114.554 0.111 0.000 3.113 970 T HA 0.016 4.295 4.350 -0.117 0.000 0.263 970 T C 0.978 175.803 174.700 0.209 0.000 1.143 970 T CA 0.893 63.119 62.100 0.211 0.000 1.090 970 T CB -0.521 68.510 68.868 0.272 0.000 0.922 970 T HN 0.231 nan 8.240 nan 0.000 0.521 971 D N 2.618 123.127 120.400 0.182 0.000 2.309 971 D HA -0.095 4.474 4.640 -0.117 0.000 0.212 971 D C 1.734 178.112 176.300 0.129 0.000 0.968 971 D CA 1.230 55.317 54.000 0.145 0.000 0.882 971 D CB -0.335 40.538 40.800 0.121 0.000 0.918 971 D HN 0.743 nan 8.370 nan 0.000 0.503 972 D N -0.996 119.483 120.400 0.131 0.000 2.363 972 D HA -0.170 4.400 4.640 -0.117 0.000 0.226 972 D C 0.303 176.665 176.300 0.104 0.000 1.020 972 D CA -0.152 53.910 54.000 0.104 0.000 0.892 972 D CB -0.688 40.168 40.800 0.093 0.000 0.900 972 D HN 0.206 nan 8.370 nan 0.000 0.531 973 Y N 0.564 120.885 120.300 0.036 0.000 2.313 973 Y HA 0.501 4.980 4.550 -0.118 0.000 0.332 973 Y C -0.654 175.248 175.900 0.003 0.000 1.071 973 Y CA -0.963 57.150 58.100 0.022 0.000 1.169 973 Y CB 0.621 39.100 38.460 0.033 0.000 1.192 973 Y HN -0.043 nan 8.280 nan 0.000 0.487 974 I N 5.829 125.839 120.570 -0.934 0.000 2.827 974 I HA 0.263 4.363 4.170 -0.117 0.000 0.298 974 I C -1.339 174.206 176.117 -0.954 0.000 1.235 974 I CA -0.877 59.993 61.300 -0.716 0.000 1.021 974 I CB 1.709 39.504 38.000 -0.343 0.000 1.259 974 I HN 0.644 nan 8.210 nan 0.000 0.427 975 N N 6.019 124.402 118.700 -0.529 0.000 2.549 975 N HA 0.502 5.171 4.740 -0.117 0.000 0.267 975 N C -1.211 174.158 175.510 -0.235 0.000 1.182 975 N CA 0.340 53.214 53.050 -0.294 0.000 1.019 975 N CB 0.256 38.715 38.487 -0.048 0.000 1.380 975 N HN 0.686 nan 8.380 nan 0.000 0.505 976 A N 3.087 125.738 122.820 -0.281 0.000 2.594 976 A HA 0.512 4.762 4.320 -0.117 0.000 0.296 976 A C -1.299 176.135 177.584 -0.249 0.000 1.061 976 A CA -0.916 50.974 52.037 -0.245 0.000 0.689 976 A CB 1.205 20.025 19.000 -0.301 0.000 1.280 976 A HN 0.563 nan 8.150 nan 0.000 0.406 977 N N 0.234 118.817 118.700 -0.196 0.000 2.242 977 N HA 0.445 5.115 4.740 -0.117 0.000 0.292 977 N C -1.690 173.737 175.510 -0.139 0.000 1.125 977 N CA -0.276 52.691 53.050 -0.138 0.000 0.783 977 N CB 1.476 39.971 38.487 0.015 0.000 1.558 977 N HN 0.576 nan 8.380 nan 0.000 0.472 978 Y N 1.115 121.453 120.300 0.064 0.000 2.526 978 Y HA 0.169 4.649 4.550 -0.117 0.000 0.330 978 Y C 0.682 176.608 175.900 0.043 0.000 1.156 978 Y CA 0.115 58.250 58.100 0.059 0.000 1.419 978 Y CB 0.452 38.944 38.460 0.054 0.000 1.250 978 Y HN 0.174 nan 8.280 nan 0.000 0.540 979 M N 5.585 125.290 119.600 0.175 0.000 2.311 979 M HA 0.388 4.798 4.480 -0.117 0.000 0.325 979 M C -2.764 173.565 176.300 0.048 0.000 1.061 979 M CA -2.854 52.454 55.300 0.012 0.000 0.957 979 M CB 1.452 34.091 32.600 0.065 0.000 1.646 979 M HN 0.261 nan 8.290 nan 0.000 0.434 980 P HA 0.247 nan 4.420 nan 0.000 0.269 980 P C 0.194 177.610 177.300 0.194 0.000 1.209 980 P CA 0.112 63.193 63.100 -0.031 0.000 0.776 980 P CB 0.668 32.289 31.700 -0.131 0.000 0.876 981 G N 0.419 109.362 108.800 0.238 0.000 2.795 981 G HA2 0.132 4.022 3.960 -0.117 0.000 0.267 981 G HA3 0.132 4.022 3.960 -0.117 0.000 0.267 981 G C -0.040 174.942 174.900 0.137 0.000 1.362 981 G CA -0.314 45.008 45.100 0.370 0.000 1.048 981 G HN 0.410 nan 8.290 nan 0.000 0.547 982 Y N -0.494 119.783 120.300 -0.037 0.000 2.207 982 Y HA -0.159 4.321 4.550 -0.117 0.000 0.287 982 Y C 2.690 178.312 175.900 -0.462 0.000 1.156 982 Y CA 2.576 60.493 58.100 -0.306 0.000 1.182 982 Y CB -0.031 38.100 38.460 -0.549 0.000 0.979 982 Y HN 0.591 nan 8.280 nan 0.000 0.521 983 H N -1.580 117.388 119.070 -0.171 0.000 2.486 983 H HA 0.231 4.716 4.556 -0.118 0.000 0.287 983 H C 0.625 175.843 175.328 -0.184 0.000 1.010 983 H CA 0.656 56.569 56.048 -0.225 0.000 1.324 983 H CB 0.268 29.903 29.762 -0.211 0.000 1.446 983 H HN 0.179 nan 8.280 nan 0.000 0.537 984 S N -1.100 114.578 115.700 -0.037 0.000 2.588 984 S HA 0.186 4.586 4.470 -0.117 0.000 0.269 984 S C 0.266 174.838 174.600 -0.047 0.000 1.157 984 S CA -1.029 57.138 58.200 -0.056 0.000 0.824 984 S CB 2.243 65.406 63.200 -0.062 0.000 1.126 984 S HN 0.173 nan 8.310 nan 0.000 0.464 985 K N 0.405 120.773 120.400 -0.054 0.000 2.362 985 K HA 0.122 4.371 4.320 -0.117 0.000 0.200 985 K C 0.597 177.177 176.600 -0.035 0.000 1.046 985 K CA 0.915 57.174 56.287 -0.046 0.000 0.952 985 K CB -0.145 32.337 32.500 -0.028 0.000 0.753 985 K HN 0.580 nan 8.250 nan 0.000 0.466 986 K N 0.323 120.696 120.400 -0.046 0.000 2.646 986 K HA 0.060 4.309 4.320 -0.117 0.000 0.206 986 K C -0.252 176.354 176.600 0.010 0.000 1.069 986 K CA -0.182 56.105 56.287 0.001 0.000 1.067 986 K CB 0.898 33.311 32.500 -0.145 0.000 0.807 986 K HN 0.041 nan 8.250 nan 0.000 0.482 987 D N 0.490 120.870 120.400 -0.034 0.000 2.218 987 D HA -0.077 4.493 4.640 -0.117 0.000 0.204 987 D C -0.017 176.021 176.300 -0.436 0.000 0.976 987 D CA 1.280 55.133 54.000 -0.244 0.000 0.853 987 D CB 0.148 40.779 40.800 -0.282 0.000 0.939 987 D HN 0.099 nan 8.370 nan 0.000 0.481 988 F N -0.825 119.173 119.950 0.081 0.000 2.603 988 F HA 0.485 4.943 4.527 -0.115 0.000 0.317 988 F C -0.096 175.749 175.800 0.074 0.000 1.066 988 F CA -1.037 57.013 58.000 0.084 0.000 0.941 988 F CB 1.935 40.986 39.000 0.085 0.000 1.291 988 F HN -0.406 nan 8.300 nan 0.000 0.472 989 I N 2.047 122.752 120.570 0.225 0.000 2.389 989 I HA 0.555 4.655 4.170 -0.117 0.000 0.288 989 I C -0.599 175.554 176.117 0.060 0.000 0.999 989 I CA -0.761 60.562 61.300 0.038 0.000 1.129 989 I CB 1.660 39.586 38.000 -0.123 0.000 1.288 989 I HN 0.665 nan 8.210 nan 0.000 0.444 990 A N 4.627 127.460 122.820 0.022 0.000 2.274 990 A HA 0.756 5.005 4.320 -0.117 0.000 0.309 990 A C -0.204 177.359 177.584 -0.036 0.000 1.226 990 A CA -0.240 51.805 52.037 0.014 0.000 0.853 990 A CB 1.134 20.138 19.000 0.007 0.000 1.146 990 A HN 0.643 nan 8.150 nan 0.000 0.518 991 T N 0.896 115.448 114.554 -0.003 0.000 2.864 991 T HA 0.495 4.775 4.350 -0.117 0.000 0.299 991 T C -0.494 174.222 174.700 0.027 0.000 1.166 991 T CA -0.566 61.513 62.100 -0.034 0.000 1.007 991 T CB 1.194 70.007 68.868 -0.092 0.000 1.219 991 T HN 0.884 nan 8.240 nan 0.000 0.506 992 Q N 1.200 120.993 119.800 -0.011 0.000 2.382 992 Q HA 0.565 4.835 4.340 -0.117 0.000 0.229 992 Q C 0.549 176.506 176.000 -0.071 0.000 1.006 992 Q CA -0.818 54.991 55.803 0.009 0.000 0.916 992 Q CB 0.236 28.964 28.738 -0.016 0.000 1.235 992 Q HN 0.757 nan 8.270 nan 0.000 0.512 993 G N 2.260 111.044 108.800 -0.026 0.000 2.313 993 G HA2 0.257 4.147 3.960 -0.117 0.000 0.250 993 G HA3 0.257 4.147 3.960 -0.117 0.000 0.250 993 G C -2.217 172.524 174.900 -0.266 0.000 1.281 993 G CA -0.864 44.130 45.100 -0.177 0.000 0.917 993 G HN 0.563 nan 8.290 nan 0.000 0.501 994 P HA 0.204 nan 4.420 nan 0.000 0.272 994 P C -0.049 177.127 177.300 -0.206 0.000 1.230 994 P CA -0.307 62.575 63.100 -0.363 0.000 0.788 994 P CB 1.391 32.702 31.700 -0.649 0.000 0.949 995 L N 2.412 123.555 121.223 -0.133 0.000 2.400 995 L HA 0.342 4.612 4.340 -0.117 0.000 0.264 995 L C -1.244 175.599 176.870 -0.046 0.000 1.061 995 L CA -2.192 52.597 54.840 -0.085 0.000 0.799 995 L CB 0.754 42.769 42.059 -0.073 0.000 1.240 995 L HN 0.182 nan 8.230 nan 0.000 0.461 996 P HA -0.143 nan 4.420 nan 0.000 0.216 996 P C 0.615 177.928 177.300 0.022 0.000 1.150 996 P CA 1.214 64.316 63.100 0.002 0.000 0.837 996 P CB -0.028 31.669 31.700 -0.006 0.000 0.786 997 N N -1.480 117.226 118.700 0.011 0.000 2.398 997 N HA -0.023 4.646 4.740 -0.117 0.000 0.188 997 N C 0.686 176.221 175.510 0.042 0.000 1.122 997 N CA 1.096 54.162 53.050 0.027 0.000 0.866 997 N CB -1.003 37.493 38.487 0.015 0.000 0.970 997 N HN 0.188 nan 8.380 nan 0.000 0.462 998 T N -2.955 111.617 114.554 0.031 0.000 3.132 998 T HA 0.336 4.615 4.350 -0.117 0.000 0.274 998 T C 1.538 176.276 174.700 0.063 0.000 1.011 998 T CA -0.450 61.676 62.100 0.043 0.000 0.899 998 T CB -0.314 68.563 68.868 0.014 0.000 1.089 998 T HN -0.028 nan 8.240 nan 0.000 0.543 999 L N 0.754 122.032 121.223 0.092 0.000 2.017 999 L HA -0.043 4.227 4.340 -0.117 0.000 0.208 999 L C 2.800 179.855 176.870 0.308 0.000 1.073 999 L CA 1.523 56.462 54.840 0.165 0.000 0.745 999 L CB -0.462 41.760 42.059 0.271 0.000 0.894 999 L HN 0.281 nan 8.230 nan 0.000 0.432 1000 K N -0.141 120.431 120.400 0.287 0.000 2.057 1000 K HA -0.173 4.077 4.320 -0.117 0.000 0.207 1000 K C 1.733 178.469 176.600 0.227 0.000 1.049 1000 K CA 1.514 57.981 56.287 0.300 0.000 0.931 1000 K CB -0.219 32.403 32.500 0.204 0.000 0.714 1000 K HN 0.261 nan 8.250 nan 0.000 0.440 1001 D N 0.577 121.065 120.400 0.148 0.000 2.123 1001 D HA -0.176 4.393 4.640 -0.117 0.000 0.196 1001 D C 1.641 177.958 176.300 0.030 0.000 0.992 1001 D CA 0.936 54.986 54.000 0.082 0.000 0.833 1001 D CB -0.323 40.510 40.800 0.054 0.000 0.954 1001 D HN 0.082 nan 8.370 nan 0.000 0.455 1002 F N -0.152 119.699 119.950 -0.165 0.000 2.069 1002 F HA -0.193 4.263 4.527 -0.118 0.000 0.298 1002 F C 2.014 177.573 175.800 -0.402 0.000 1.113 1002 F CA 1.586 59.352 58.000 -0.390 0.000 1.214 1002 F CB -0.467 38.158 39.000 -0.625 0.000 0.978 1002 F HN -0.024 nan 8.300 nan 0.000 0.474 1003 W N 0.370 121.688 121.300 0.029 0.000 2.425 1003 W HA -0.041 4.549 4.660 -0.117 0.000 0.277 1003 W C 2.714 179.235 176.519 0.003 0.000 1.231 1003 W CA 1.144 58.466 57.345 -0.039 0.000 1.248 1003 W CB -0.414 29.031 29.460 -0.026 0.000 1.117 1003 W HN -0.087 nan 8.180 nan 0.000 0.568 1004 R N 0.415 121.042 120.500 0.212 0.000 2.092 1004 R HA -0.169 4.100 4.340 -0.117 0.000 0.231 1004 R C 2.184 178.550 176.300 0.110 0.000 1.119 1004 R CA 1.717 57.930 56.100 0.188 0.000 0.970 1004 R CB -0.465 29.918 30.300 0.138 0.000 0.864 1004 R HN 0.209 nan 8.270 nan 0.000 0.440 1005 M N -0.112 119.449 119.600 -0.064 0.000 2.099 1005 M HA -0.140 4.269 4.480 -0.117 0.000 0.262 1005 M C 1.806 178.007 176.300 -0.164 0.000 1.067 1005 M CA 1.527 56.731 55.300 -0.160 0.000 1.124 1005 M CB 0.067 32.468 32.600 -0.332 0.000 1.353 1005 M HN 0.069 nan 8.290 nan 0.000 0.410 1006 V N 0.250 120.002 119.914 -0.271 0.000 2.282 1006 V HA -0.342 3.707 4.120 -0.117 0.000 0.249 1006 V C 2.126 178.268 176.094 0.081 0.000 1.057 1006 V CA 2.428 64.625 62.300 -0.172 0.000 1.032 1006 V CB -1.036 30.664 31.823 -0.206 0.000 0.645 1006 V HN 0.778 nan 8.190 nan 0.000 0.447 1007 W N 0.934 122.262 121.300 0.046 0.000 2.380 1007 W HA -0.132 4.457 4.660 -0.118 0.000 0.317 1007 W C 2.368 178.942 176.519 0.093 0.000 1.196 1007 W CA 1.808 59.212 57.345 0.098 0.000 1.307 1007 W CB -0.145 29.369 29.460 0.089 0.000 1.157 1007 W HN 0.330 nan 8.180 nan 0.000 0.483 1008 E N -0.000 120.262 120.200 0.103 0.000 2.204 1008 E HA -0.175 4.105 4.350 -0.117 0.000 0.194 1008 E C 1.592 178.153 176.600 -0.065 0.000 0.989 1008 E CA 0.830 57.242 56.400 0.019 0.000 0.824 1008 E CB -0.049 29.725 29.700 0.123 0.000 0.756 1008 E HN -0.009 nan 8.360 nan 0.000 0.477 1009 K N 0.532 120.899 120.400 -0.055 0.000 2.397 1009 K HA 0.073 4.323 4.320 -0.117 0.000 0.202 1009 K C 0.094 176.667 176.600 -0.045 0.000 1.022 1009 K CA -0.133 56.142 56.287 -0.021 0.000 1.141 1009 K CB 0.241 32.748 32.500 0.011 0.000 0.857 1009 K HN -0.000 nan 8.250 nan 0.000 0.514 1010 N N 0.345 118.974 118.700 -0.120 0.000 2.780 1010 N HA -0.154 4.515 4.740 -0.117 0.000 0.248 1010 N C -1.134 174.404 175.510 0.046 0.000 1.102 1010 N CA 0.313 53.302 53.050 -0.103 0.000 0.697 1010 N CB -1.579 36.857 38.487 -0.084 0.000 1.028 1010 N HN -0.076 nan 8.380 nan 0.000 0.554 1011 V N 1.688 121.633 119.914 0.051 0.000 2.470 1011 V HA 0.103 4.153 4.120 -0.117 0.000 0.276 1011 V C 0.956 177.200 176.094 0.249 0.000 1.040 1011 V CA 0.201 62.577 62.300 0.127 0.000 1.008 1011 V CB 0.724 32.557 31.823 0.017 0.000 0.990 1011 V HN 0.251 nan 8.190 nan 0.000 0.477 1012 Y N 2.858 123.240 120.300 0.137 0.000 2.444 1012 Y HA 0.584 5.063 4.550 -0.119 0.000 0.252 1012 Y C 1.013 177.162 175.900 0.414 0.000 1.091 1012 Y CA 0.322 58.590 58.100 0.280 0.000 1.276 1012 Y CB 0.651 39.199 38.460 0.146 0.000 1.170 1012 Y HN 0.626 nan 8.280 nan 0.000 0.517 1013 A N 0.482 123.586 122.820 0.474 0.000 2.374 1013 A HA 0.712 4.961 4.320 -0.117 0.000 0.305 1013 A C -1.104 176.665 177.584 0.307 0.000 1.053 1013 A CA -0.447 51.867 52.037 0.461 0.000 0.726 1013 A CB 0.710 20.036 19.000 0.543 0.000 1.229 1013 A HN 0.146 nan 8.150 nan 0.000 0.431 1014 I N 2.311 123.063 120.570 0.303 0.000 2.433 1014 I HA 0.423 4.523 4.170 -0.117 0.000 0.292 1014 I C -0.827 175.451 176.117 0.268 0.000 1.001 1014 I CA -0.943 60.504 61.300 0.244 0.000 1.119 1014 I CB 2.179 40.327 38.000 0.247 0.000 1.289 1014 I HN 0.324 nan 8.210 nan 0.000 0.438 1015 V N 7.032 127.030 119.914 0.139 0.000 2.357 1015 V HA 0.398 4.448 4.120 -0.117 0.000 0.284 1015 V C -0.155 175.856 176.094 -0.137 0.000 1.018 1015 V CA -0.491 61.817 62.300 0.013 0.000 0.841 1015 V CB 1.562 33.183 31.823 -0.337 0.000 0.991 1015 V HN 0.685 nan 8.190 nan 0.000 0.437 1016 M N 6.244 125.776 119.600 -0.113 0.000 2.167 1016 M HA 0.549 4.958 4.480 -0.117 0.000 0.333 1016 M C -0.886 175.318 176.300 -0.160 0.000 1.030 1016 M CA -0.410 54.612 55.300 -0.464 0.000 0.963 1016 M CB 1.166 33.503 32.600 -0.438 0.000 1.589 1016 M HN 0.570 nan 8.290 nan 0.000 0.431 1017 L N 4.225 125.301 121.223 -0.245 0.000 3.141 1017 L HA 0.378 4.648 4.340 -0.117 0.000 0.267 1017 L C -0.035 176.828 176.870 -0.013 0.000 1.281 1017 L CA -0.107 54.694 54.840 -0.065 0.000 1.037 1017 L CB 0.680 42.595 42.059 -0.239 0.000 1.407 1017 L HN 0.759 nan 8.230 nan 0.000 0.566 1018 T N -0.630 113.974 114.554 0.085 0.000 2.894 1018 T HA 0.380 4.660 4.350 -0.117 0.000 0.309 1018 T C -0.794 174.098 174.700 0.319 0.000 1.208 1018 T CA -0.621 61.557 62.100 0.131 0.000 1.016 1018 T CB 1.714 70.625 68.868 0.072 0.000 1.192 1018 T HN 0.027 nan 8.240 nan 0.000 0.491 1019 K N 1.318 121.868 120.400 0.249 0.000 2.168 1019 K HA 0.309 4.558 4.320 -0.117 0.000 0.258 1019 K C 1.166 177.916 176.600 0.250 0.000 1.010 1019 K CA -0.640 55.818 56.287 0.286 0.000 0.929 1019 K CB 0.463 33.051 32.500 0.146 0.000 0.998 1019 K HN 0.646 nan 8.250 nan 0.000 0.479 1020 C N 0.823 120.286 119.300 0.271 0.000 2.422 1020 C HA -0.035 4.355 4.460 -0.117 0.000 0.279 1020 C C 0.965 176.022 174.990 0.112 0.000 1.305 1020 C CA 0.209 59.337 59.018 0.183 0.000 1.757 1020 C CB -0.285 27.537 27.740 0.135 0.000 1.962 1020 C HN 0.380 nan 8.230 nan 0.000 0.499 1021 V N 0.983 120.956 119.914 0.099 0.000 2.531 1021 V HA 0.374 4.424 4.120 -0.117 0.000 0.301 1021 V C -0.796 175.332 176.094 0.058 0.000 1.034 1021 V CA -0.317 62.022 62.300 0.065 0.000 0.865 1021 V CB 1.719 33.570 31.823 0.047 0.000 0.995 1021 V HN 0.308 nan 8.190 nan 0.000 0.424 1022 E N 4.774 124.999 120.200 0.042 0.000 2.279 1022 E HA 0.414 4.693 4.350 -0.117 0.000 0.252 1022 E C -0.841 175.760 176.600 0.002 0.000 0.894 1022 E CA -0.486 55.924 56.400 0.016 0.000 0.785 1022 E CB 1.526 31.227 29.700 0.001 0.000 1.237 1022 E HN 0.833 nan 8.360 nan 0.000 0.418 1023 Q N 0.786 120.592 119.800 0.011 0.000 2.451 1023 Q HA -0.206 4.064 4.340 -0.117 0.000 0.292 1023 Q C 0.458 176.479 176.000 0.036 0.000 1.390 1023 Q CA 0.539 56.359 55.803 0.029 0.000 0.753 1023 Q CB -2.607 26.143 28.738 0.019 0.000 1.128 1023 Q HN 0.982 nan 8.270 nan 0.000 0.402 1024 G N -2.132 106.687 108.800 0.033 0.000 2.168 1024 G HA2 -0.226 3.664 3.960 -0.117 0.000 0.257 1024 G HA3 -0.226 3.664 3.960 -0.117 0.000 0.257 1024 G C 0.190 175.109 174.900 0.032 0.000 0.997 1024 G CA 0.840 45.959 45.100 0.031 0.000 0.708 1024 G HN 1.371 nan 8.290 nan 0.000 0.520 1025 R N -0.635 119.886 120.500 0.035 0.000 2.686 1025 R HA 0.839 5.108 4.340 -0.117 0.000 0.286 1025 R C 0.117 176.442 176.300 0.042 0.000 0.969 1025 R CA 0.270 56.393 56.100 0.039 0.000 0.898 1025 R CB 0.673 31.002 30.300 0.049 0.000 1.183 1025 R HN 0.607 nan 8.270 nan 0.000 0.456 1026 T N 3.180 117.755 114.554 0.036 0.000 2.752 1026 T HA 0.168 4.447 4.350 -0.117 0.000 0.295 1026 T C 0.520 175.249 174.700 0.048 0.000 0.923 1026 T CA -0.228 61.892 62.100 0.033 0.000 1.112 1026 T CB 0.679 69.553 68.868 0.010 0.000 0.884 1026 T HN 0.523 nan 8.240 nan 0.000 0.525 1027 K N 1.053 121.494 120.400 0.068 0.000 2.348 1027 K HA 0.241 4.490 4.320 -0.117 0.000 0.194 1027 K C 0.466 177.116 176.600 0.084 0.000 1.052 1027 K CA 0.128 56.472 56.287 0.096 0.000 1.004 1027 K CB 0.445 33.008 32.500 0.104 0.000 0.873 1027 K HN 0.608 nan 8.250 nan 0.000 0.523 1028 C N 1.691 121.036 119.300 0.074 0.000 3.199 1028 C HA 0.244 4.633 4.460 -0.117 0.000 0.392 1028 C C -1.151 173.870 174.990 0.052 0.000 1.050 1028 C CA -0.872 58.193 59.018 0.077 0.000 1.222 1028 C CB 1.132 28.994 27.740 0.202 0.000 1.595 1028 C HN 0.230 nan 8.230 nan 0.000 0.560 1029 E N 2.134 122.337 120.200 0.005 0.000 2.404 1029 E HA 0.081 4.360 4.350 -0.117 0.000 0.261 1029 E C 0.066 176.616 176.600 -0.083 0.000 1.074 1029 E CA 0.196 56.576 56.400 -0.033 0.000 0.917 1029 E CB 0.743 30.419 29.700 -0.040 0.000 0.965 1029 E HN 0.737 nan 8.360 nan 0.000 0.433 1030 E N 2.515 122.539 120.200 -0.293 0.000 1.791 1030 E HA -0.040 4.239 4.350 -0.117 0.000 0.263 1030 E C 0.027 176.218 176.600 -0.682 0.000 1.213 1030 E CA -0.114 55.777 56.400 -0.848 0.000 0.991 1030 E CB -0.265 28.924 29.700 -0.852 0.000 1.068 1030 E HN 0.459 nan 8.360 nan 0.000 0.417 1031 Y N 2.431 122.541 120.300 -0.317 0.000 2.490 1031 Y HA 0.209 4.687 4.550 -0.120 0.000 0.281 1031 Y C -0.327 175.710 175.900 0.228 0.000 1.174 1031 Y CA -1.237 56.815 58.100 -0.079 0.000 1.295 1031 Y CB -0.649 37.577 38.460 -0.391 0.000 1.062 1031 Y HN 0.299 nan 8.280 nan 0.000 0.522 1032 W N 1.409 122.631 121.300 -0.130 0.000 2.639 1032 W HA 0.826 5.415 4.660 -0.119 0.000 0.347 1032 W C -3.016 173.606 176.519 0.172 0.000 1.067 1032 W CA -3.043 54.329 57.345 0.045 0.000 1.218 1032 W CB 0.652 30.018 29.460 -0.156 0.000 1.393 1032 W HN -0.305 nan 8.180 nan 0.000 0.557 1033 P HA 0.261 nan 4.420 nan 0.000 0.281 1033 P C -0.128 177.416 177.300 0.406 0.000 1.281 1033 P CA -0.363 62.910 63.100 0.288 0.000 0.811 1033 P CB 1.655 33.498 31.700 0.239 0.000 1.154 1034 S N -0.764 115.064 115.700 0.214 0.000 2.552 1034 S HA 0.383 4.783 4.470 -0.117 0.000 0.271 1034 S C 1.859 176.549 174.600 0.150 0.000 1.168 1034 S CA 0.315 58.626 58.200 0.185 0.000 1.026 1034 S CB -0.998 62.259 63.200 0.094 0.000 1.120 1034 S HN 0.485 nan 8.310 nan 0.000 0.514 1035 K N -0.462 119.987 120.400 0.082 0.000 2.152 1035 K HA -0.017 4.233 4.320 -0.117 0.000 0.206 1035 K C 1.592 178.220 176.600 0.047 0.000 1.048 1035 K CA 1.819 58.136 56.287 0.051 0.000 0.933 1035 K CB -1.391 31.124 32.500 0.024 0.000 0.721 1035 K HN 0.652 nan 8.250 nan 0.000 0.447 1036 Q N 0.408 120.231 119.800 0.038 0.000 2.281 1036 Q HA 0.534 4.803 4.340 -0.117 0.000 0.267 1036 Q C 0.259 176.265 176.000 0.010 0.000 1.053 1036 Q CA -0.198 55.612 55.803 0.013 0.000 0.905 1036 Q CB 0.059 28.794 28.738 -0.004 0.000 1.195 1036 Q HN 0.822 nan 8.270 nan 0.000 0.398 1037 A N 5.105 127.920 122.820 -0.008 0.000 2.565 1037 A HA 0.238 4.487 4.320 -0.117 0.000 0.237 1037 A C 0.209 177.737 177.584 -0.093 0.000 1.053 1037 A CA 0.343 52.360 52.037 -0.033 0.000 0.755 1037 A CB 0.222 19.194 19.000 -0.047 0.000 0.980 1037 A HN 0.898 nan 8.150 nan 0.000 0.506 1038 Q N 1.012 120.721 119.800 -0.151 0.000 2.365 1038 Q HA 0.342 4.612 4.340 -0.117 0.000 0.269 1038 Q C -1.300 174.404 176.000 -0.493 0.000 1.061 1038 Q CA -0.902 54.694 55.803 -0.345 0.000 0.816 1038 Q CB 2.314 30.773 28.738 -0.464 0.000 1.325 1038 Q HN 0.885 nan 8.270 nan 0.000 0.446 1039 D N 1.247 121.350 120.400 -0.494 0.000 2.249 1039 D HA 0.165 4.735 4.640 -0.117 0.000 0.246 1039 D C -0.936 175.007 176.300 -0.594 0.000 1.114 1039 D CA -0.288 53.471 54.000 -0.403 0.000 0.854 1039 D CB 0.690 41.351 40.800 -0.231 0.000 1.132 1039 D HN 0.417 nan 8.370 nan 0.000 0.461 1040 Y N 1.529 121.744 120.300 -0.142 0.000 2.712 1040 Y HA 0.444 4.924 4.550 -0.117 0.000 0.328 1040 Y C 1.584 177.485 175.900 0.002 0.000 0.995 1040 Y CA -0.224 57.855 58.100 -0.034 0.000 1.283 1040 Y CB 1.466 39.937 38.460 0.019 0.000 1.092 1040 Y HN 0.811 nan 8.280 nan 0.000 0.519 1041 G N 2.121 110.970 108.800 0.082 0.000 2.622 1041 G HA2 -0.385 3.504 3.960 -0.117 0.000 0.307 1041 G HA3 -0.385 3.504 3.960 -0.117 0.000 0.307 1041 G C 0.707 175.603 174.900 -0.007 0.000 1.226 1041 G CA 0.771 45.899 45.100 0.047 0.000 0.997 1041 G HN 0.532 nan 8.290 nan 0.000 0.551 1042 D N 0.835 121.224 120.400 -0.017 0.000 2.355 1042 D HA 0.126 4.696 4.640 -0.117 0.000 0.218 1042 D C 1.028 177.236 176.300 -0.154 0.000 1.004 1042 D CA 0.497 54.445 54.000 -0.087 0.000 0.880 1042 D CB 0.129 40.871 40.800 -0.097 0.000 0.911 1042 D HN 0.258 nan 8.370 nan 0.000 0.528 1043 I N 1.256 121.772 120.570 -0.090 0.000 2.321 1043 I HA 0.156 4.256 4.170 -0.117 0.000 0.291 1043 I C 0.480 176.525 176.117 -0.119 0.000 0.998 1043 I CA -0.095 61.122 61.300 -0.139 0.000 1.227 1043 I CB 1.283 39.291 38.000 0.014 0.000 1.368 1043 I HN -0.370 nan 8.210 nan 0.000 0.466 1044 T N 6.117 120.558 114.554 -0.188 0.000 2.797 1044 T HA 0.640 4.920 4.350 -0.117 0.000 0.279 1044 T C -0.124 174.469 174.700 -0.179 0.000 0.991 1044 T CA -0.402 61.596 62.100 -0.170 0.000 0.979 1044 T CB 1.893 70.669 68.868 -0.153 0.000 0.943 1044 T HN 0.264 nan 8.240 nan 0.000 0.444 1045 V N 2.100 121.909 119.914 -0.174 0.000 2.656 1045 V HA 0.893 4.942 4.120 -0.117 0.000 0.307 1045 V C -0.376 175.720 176.094 0.002 0.000 1.051 1045 V CA -0.968 61.222 62.300 -0.183 0.000 0.893 1045 V CB 1.752 33.206 31.823 -0.615 0.000 0.999 1045 V HN 1.062 nan 8.190 nan 0.000 0.426 1046 A N 4.837 127.732 122.820 0.124 0.000 2.398 1046 A HA 0.809 5.058 4.320 -0.117 0.000 0.301 1046 A C -0.708 177.057 177.584 0.303 0.000 1.041 1046 A CA -0.596 51.544 52.037 0.173 0.000 0.711 1046 A CB 1.699 20.744 19.000 0.074 0.000 1.240 1046 A HN 0.916 nan 8.150 nan 0.000 0.420 1047 M N 2.851 122.619 119.600 0.280 0.000 2.185 1047 M HA 0.245 4.655 4.480 -0.117 0.000 0.357 1047 M C 1.206 177.456 176.300 -0.083 0.000 1.260 1047 M CA 0.597 55.878 55.300 -0.033 0.000 1.124 1047 M CB 0.958 33.524 32.600 -0.057 0.000 1.600 1047 M HN 0.898 nan 8.290 nan 0.000 0.467 1048 T N -0.581 113.874 114.554 -0.165 0.000 3.015 1048 T HA 0.249 4.528 4.350 -0.117 0.000 0.250 1048 T C 0.347 174.987 174.700 -0.100 0.000 1.057 1048 T CA 0.398 62.449 62.100 -0.082 0.000 1.066 1048 T CB -0.034 68.812 68.868 -0.037 0.000 0.959 1048 T HN 0.722 nan 8.240 nan 0.000 0.488 1049 S N -0.371 115.224 115.700 -0.176 0.000 2.567 1049 S HA 0.607 5.006 4.470 -0.117 0.000 0.270 1049 S C -1.800 172.688 174.600 -0.187 0.000 1.152 1049 S CA -0.949 57.170 58.200 -0.134 0.000 0.835 1049 S CB 2.466 65.612 63.200 -0.089 0.000 1.115 1049 S HN 0.434 nan 8.310 nan 0.000 0.459 1050 E N 0.959 121.093 120.200 -0.110 0.000 2.287 1050 E HA 0.561 4.841 4.350 -0.117 0.000 0.274 1050 E C -1.980 174.598 176.600 -0.036 0.000 0.896 1050 E CA -0.798 55.548 56.400 -0.089 0.000 0.788 1050 E CB 1.976 31.649 29.700 -0.045 0.000 1.244 1050 E HN 0.600 nan 8.360 nan 0.000 0.408 1051 V N 4.573 124.475 119.914 -0.020 0.000 2.378 1051 V HA 0.359 4.408 4.120 -0.117 0.000 0.288 1051 V C -0.252 175.862 176.094 0.033 0.000 1.016 1051 V CA -0.781 61.526 62.300 0.013 0.000 0.840 1051 V CB 1.560 33.404 31.823 0.035 0.000 0.994 1051 V HN 0.512 nan 8.190 nan 0.000 0.431 1052 V N 6.847 126.768 119.914 0.011 0.000 2.394 1052 V HA 0.524 4.574 4.120 -0.117 0.000 0.282 1052 V C -0.005 176.057 176.094 -0.053 0.000 1.031 1052 V CA -0.323 61.971 62.300 -0.009 0.000 0.881 1052 V CB 1.482 33.295 31.823 -0.016 0.000 0.982 1052 V HN 0.628 nan 8.190 nan 0.000 0.451 1053 L N 5.461 126.615 121.223 -0.115 0.000 2.279 1053 L HA 0.489 4.758 4.340 -0.117 0.000 0.262 1053 L C -1.628 175.089 176.870 -0.256 0.000 1.019 1053 L CA -1.829 52.876 54.840 -0.225 0.000 0.823 1053 L CB 2.320 44.134 42.059 -0.410 0.000 1.358 1053 L HN 0.339 nan 8.230 nan 0.000 0.432 1054 P HA -0.109 nan 4.420 nan 0.000 0.217 1054 P C 0.677 177.784 177.300 -0.321 0.000 1.150 1054 P CA 1.065 64.022 63.100 -0.239 0.000 0.832 1054 P CB 0.391 31.969 31.700 -0.204 0.000 0.787 1055 E N -1.615 118.291 120.200 -0.490 0.000 2.112 1055 E HA -0.003 4.277 4.350 -0.117 0.000 0.190 1055 E C 0.241 176.587 176.600 -0.424 0.000 0.979 1055 E CA 0.875 56.926 56.400 -0.581 0.000 0.814 1055 E CB -0.227 28.925 29.700 -0.913 0.000 0.762 1055 E HN 0.418 nan 8.360 nan 0.000 0.460 1056 W N -2.678 118.523 121.300 -0.165 0.000 3.059 1056 W HA 0.636 5.213 4.660 -0.140 0.000 0.329 1056 W C -1.304 175.216 176.519 0.002 0.000 1.246 1056 W CA -0.987 56.305 57.345 -0.089 0.000 1.190 1056 W CB 0.492 30.056 29.460 0.174 0.000 1.423 1056 W HN -0.451 nan 8.180 nan 0.000 0.571 1057 T N 2.471 117.221 114.554 0.327 0.000 2.841 1057 T HA 0.683 4.962 4.350 -0.117 0.000 0.283 1057 T C -0.765 174.084 174.700 0.248 0.000 1.000 1057 T CA -0.557 61.668 62.100 0.209 0.000 0.977 1057 T CB 1.046 69.951 68.868 0.063 0.000 0.979 1057 T HN 0.392 nan 8.240 nan 0.000 0.446 1058 I N 3.246 123.900 120.570 0.140 0.000 2.406 1058 I HA 0.494 4.594 4.170 -0.117 0.000 0.290 1058 I C 0.083 176.104 176.117 -0.161 0.000 0.999 1058 I CA -0.820 60.447 61.300 -0.055 0.000 1.124 1058 I CB 1.510 39.465 38.000 -0.075 0.000 1.289 1058 I HN 0.318 nan 8.210 nan 0.000 0.441 1059 R N 4.464 124.805 120.500 -0.266 0.000 2.534 1059 R HA 0.486 4.755 4.340 -0.117 0.000 0.301 1059 R C -1.476 174.524 176.300 -0.500 0.000 0.961 1059 R CA -0.986 54.881 56.100 -0.388 0.000 0.871 1059 R CB 2.255 32.317 30.300 -0.396 0.000 1.170 1059 R HN 0.443 nan 8.270 nan 0.000 0.446 1060 D N 2.318 122.384 120.400 -0.557 0.000 2.185 1060 D HA 0.429 4.998 4.640 -0.117 0.000 0.247 1060 D C -0.659 175.272 176.300 -0.614 0.000 1.027 1060 D CA 0.059 53.823 54.000 -0.393 0.000 0.861 1060 D CB 1.366 42.051 40.800 -0.190 0.000 1.202 1060 D HN 0.187 nan 8.370 nan 0.000 0.453 1061 F N -0.152 119.829 119.950 0.051 0.000 2.620 1061 F HA 0.466 4.921 4.527 -0.120 0.000 0.320 1061 F C 0.019 175.857 175.800 0.063 0.000 1.069 1061 F CA -1.123 56.920 58.000 0.072 0.000 0.953 1061 F CB 1.401 40.472 39.000 0.118 0.000 1.322 1061 F HN -0.083 nan 8.300 nan 0.000 0.479 1062 V N 2.511 122.568 119.914 0.238 0.000 2.435 1062 V HA 0.522 4.572 4.120 -0.117 0.000 0.290 1062 V C -0.673 175.468 176.094 0.077 0.000 1.030 1062 V CA -0.773 61.606 62.300 0.132 0.000 0.881 1062 V CB 1.618 33.491 31.823 0.083 0.000 0.983 1062 V HN 0.501 nan 8.190 nan 0.000 0.445 1063 V N 5.195 125.107 119.914 -0.004 0.000 2.417 1063 V HA 0.528 4.578 4.120 -0.117 0.000 0.291 1063 V C -0.101 175.951 176.094 -0.070 0.000 1.024 1063 V CA -0.729 61.539 62.300 -0.054 0.000 0.861 1063 V CB 1.577 33.391 31.823 -0.014 0.000 0.985 1063 V HN 0.858 nan 8.190 nan 0.000 0.436 1064 K N 3.569 123.860 120.400 -0.181 0.000 2.378 1064 K HA 0.406 4.656 4.320 -0.117 0.000 0.252 1064 K C -0.679 175.560 176.600 -0.602 0.000 0.931 1064 K CA -0.734 55.369 56.287 -0.306 0.000 0.794 1064 K CB 1.464 33.862 32.500 -0.170 0.000 1.181 1064 K HN 0.659 nan 8.250 nan 0.000 0.425 1065 N N 5.422 123.530 118.700 -0.987 0.000 2.420 1065 N HA 0.066 4.735 4.740 -0.117 0.000 0.249 1065 N C 0.760 176.016 175.510 -0.423 0.000 1.033 1065 N CA -0.190 52.313 53.050 -0.912 0.000 0.944 1065 N CB 0.819 38.513 38.487 -1.321 0.000 1.113 1065 N HN 0.669 nan 8.380 nan 0.000 0.502 1066 M N 2.677 122.099 119.600 -0.296 0.000 2.296 1066 M HA -0.133 4.277 4.480 -0.117 0.000 0.265 1066 M C 2.196 178.417 176.300 -0.131 0.000 1.064 1066 M CA 1.297 56.492 55.300 -0.176 0.000 1.109 1066 M CB -1.475 31.041 32.600 -0.141 0.000 1.396 1066 M HN 0.752 nan 8.290 nan 0.000 0.430 1067 Q N 0.323 120.039 119.800 -0.140 0.000 2.172 1067 Q HA -0.072 4.198 4.340 -0.117 0.000 0.200 1067 Q C 2.067 178.033 176.000 -0.055 0.000 0.964 1067 Q CA 1.992 57.746 55.803 -0.082 0.000 0.855 1067 Q CB -0.884 27.814 28.738 -0.066 0.000 0.918 1067 Q HN 0.745 nan 8.270 nan 0.000 0.444 1068 S N -3.115 112.542 115.700 -0.072 0.000 2.526 1068 S HA 0.324 4.723 4.470 -0.117 0.000 0.220 1068 S C 1.038 175.640 174.600 0.003 0.000 1.017 1068 S CA 0.896 59.093 58.200 -0.005 0.000 0.930 1068 S CB 0.403 63.639 63.200 0.059 0.000 0.856 1068 S HN 0.764 nan 8.310 nan 0.000 0.497 1069 S N 0.787 116.461 115.700 -0.044 0.000 3.261 1069 S HA -0.164 4.235 4.470 -0.117 0.000 0.287 1069 S C -0.159 174.460 174.600 0.031 0.000 1.281 1069 S CA 1.072 59.260 58.200 -0.020 0.000 1.053 1069 S CB -1.647 61.555 63.200 0.003 0.000 1.251 1069 S HN 0.853 nan 8.310 nan 0.000 0.659 1070 E N 1.446 121.689 120.200 0.073 0.000 2.366 1070 E HA 0.526 4.805 4.350 -0.117 0.000 0.266 1070 E C 0.264 177.013 176.600 0.247 0.000 1.051 1070 E CA 0.208 56.754 56.400 0.242 0.000 0.884 1070 E CB 0.984 30.984 29.700 0.499 0.000 1.006 1070 E HN 0.465 nan 8.360 nan 0.000 0.417 1071 S N 1.294 117.199 115.700 0.343 0.000 2.596 1071 S HA 0.681 5.081 4.470 -0.117 0.000 0.270 1071 S C -1.148 173.644 174.600 0.320 0.000 1.155 1071 S CA -1.118 57.252 58.200 0.283 0.000 0.827 1071 S CB 1.570 64.835 63.200 0.108 0.000 1.130 1071 S HN 0.758 nan 8.310 nan 0.000 0.467 1072 H N -2.647 116.552 119.070 0.215 0.000 2.967 1072 H HA 0.794 5.279 4.556 -0.118 0.000 0.318 1072 H C -3.666 171.681 175.328 0.032 0.000 1.375 1072 H CA -1.615 54.474 56.048 0.068 0.000 1.132 1072 H CB 0.058 29.747 29.762 -0.121 0.000 1.848 1072 H HN 0.493 nan 8.280 nan 0.000 0.524 1073 P HA 0.340 nan 4.420 nan 0.000 0.276 1073 P C -1.082 176.413 177.300 0.324 0.000 1.244 1073 P CA -0.649 62.623 63.100 0.285 0.000 0.801 1073 P CB 0.923 32.844 31.700 0.368 0.000 1.006 1074 L N 0.741 122.166 121.223 0.337 0.000 2.455 1074 L HA 0.607 4.877 4.340 -0.117 0.000 0.264 1074 L C -0.784 176.280 176.870 0.324 0.000 0.968 1074 L CA -0.790 54.279 54.840 0.381 0.000 0.827 1074 L CB 2.075 44.360 42.059 0.376 0.000 1.317 1074 L HN 0.228 nan 8.230 nan 0.000 0.407 1075 R N 3.632 124.208 120.500 0.127 0.000 2.514 1075 R HA 0.459 4.729 4.340 -0.117 0.000 0.301 1075 R C -1.300 174.882 176.300 -0.196 0.000 0.962 1075 R CA -0.492 55.441 56.100 -0.279 0.000 0.882 1075 R CB 1.624 31.263 30.300 -1.102 0.000 1.143 1075 R HN 0.740 nan 8.270 nan 0.000 0.452 1076 Q N 4.872 124.565 119.800 -0.178 0.000 2.333 1076 Q HA 0.244 4.513 4.340 -0.117 0.000 0.265 1076 Q C -1.593 174.244 176.000 -0.273 0.000 0.989 1076 Q CA -0.600 55.177 55.803 -0.044 0.000 0.842 1076 Q CB 0.949 29.773 28.738 0.144 0.000 1.262 1076 Q HN 0.571 nan 8.270 nan 0.000 0.451 1077 F N 3.310 123.273 119.950 0.023 0.000 2.350 1077 F HA 0.229 4.683 4.527 -0.122 0.000 0.365 1077 F C 0.190 176.208 175.800 0.364 0.000 1.122 1077 F CA -0.547 57.514 58.000 0.103 0.000 1.139 1077 F CB 0.689 39.551 39.000 -0.231 0.000 1.220 1077 F HN 0.558 nan 8.300 nan 0.000 0.499 1078 H N 4.616 123.886 119.070 0.334 0.000 2.724 1078 H HA 0.212 4.698 4.556 -0.117 0.000 0.278 1078 H C -0.826 174.678 175.328 0.294 0.000 1.159 1078 H CA -0.864 55.306 56.048 0.204 0.000 1.254 1078 H CB 0.420 30.169 29.762 -0.022 0.000 1.412 1078 H HN 0.582 nan 8.280 nan 0.000 0.488 1079 F N 5.290 125.353 119.950 0.188 0.000 2.462 1079 F HA 0.028 4.450 4.527 -0.175 0.000 0.360 1079 F C 1.127 176.949 175.800 0.036 0.000 1.134 1079 F CA 0.046 57.945 58.000 -0.168 0.000 1.148 1079 F CB 0.794 39.404 39.000 -0.650 0.000 1.147 1079 F HN 0.564 nan 8.300 nan 0.000 0.550 1080 T N -1.199 113.163 114.554 -0.320 0.000 3.069 1080 T HA 0.028 4.307 4.350 -0.117 0.000 0.252 1080 T C 1.198 175.747 174.700 -0.251 0.000 1.053 1080 T CA 0.525 62.455 62.100 -0.284 0.000 0.964 1080 T CB -0.162 68.484 68.868 -0.371 0.000 1.005 1080 T HN 0.481 nan 8.240 nan 0.000 0.532 1081 S N -0.779 114.603 115.700 -0.530 0.000 2.602 1081 S HA 0.227 4.627 4.470 -0.117 0.000 0.240 1081 S C 0.121 174.663 174.600 -0.097 0.000 0.992 1081 S CA -0.994 56.981 58.200 -0.374 0.000 0.971 1081 S CB -0.435 62.472 63.200 -0.488 0.000 0.855 1081 S HN 0.546 nan 8.310 nan 0.000 0.481 1082 W N 4.175 125.484 121.300 0.015 0.000 2.251 1082 W HA 0.302 4.989 4.660 0.045 0.000 0.327 1082 W C -2.884 173.656 176.519 0.035 0.000 1.361 1082 W CA -1.924 55.538 57.345 0.195 0.000 1.234 1082 W CB 0.340 29.937 29.460 0.228 0.000 1.212 1082 W HN 0.136 nan 8.180 nan 0.000 0.557 1083 P HA -0.045 nan 4.420 nan 0.000 0.269 1083 P C 0.563 177.983 177.300 0.200 0.000 1.215 1083 P CA 0.281 63.463 63.100 0.137 0.000 0.780 1083 P CB 0.811 32.542 31.700 0.051 0.000 0.898 1084 D N -0.320 120.121 120.400 0.068 0.000 2.178 1084 D HA -0.106 4.463 4.640 -0.117 0.000 0.201 1084 D C 0.132 176.226 176.300 -0.343 0.000 0.980 1084 D CA 1.689 55.616 54.000 -0.121 0.000 0.842 1084 D CB -0.215 40.485 40.800 -0.167 0.000 0.948 1084 D HN 0.561 nan 8.370 nan 0.000 0.472 1085 H N -1.703 117.430 119.070 0.105 0.000 2.637 1085 H HA 0.544 5.022 4.556 -0.129 0.000 0.363 1085 H C 0.856 176.243 175.328 0.099 0.000 1.131 1085 H CA -0.135 55.967 56.048 0.089 0.000 1.183 1085 H CB 1.970 31.765 29.762 0.055 0.000 1.637 1085 H HN 0.101 nan 8.280 nan 0.000 0.531 1086 G N 0.264 109.193 108.800 0.215 0.000 2.750 1086 G HA2 -0.133 3.756 3.960 -0.117 0.000 0.228 1086 G HA3 -0.133 3.756 3.960 -0.117 0.000 0.228 1086 G C -0.253 174.734 174.900 0.144 0.000 1.367 1086 G CA -0.384 44.804 45.100 0.147 0.000 0.871 1086 G HN 0.994 nan 8.290 nan 0.000 0.560 1087 V N -2.430 117.464 119.914 -0.033 0.000 3.134 1087 V HA 0.793 4.843 4.120 -0.117 0.000 0.313 1087 V C -1.828 173.933 176.094 -0.555 0.000 1.069 1087 V CA -1.737 60.320 62.300 -0.406 0.000 1.048 1087 V CB 1.272 32.761 31.823 -0.558 0.000 1.119 1087 V HN 0.788 nan 8.190 nan 0.000 0.461 1088 P HA 0.123 nan 4.420 nan 0.000 0.267 1088 P C -0.023 177.211 177.300 -0.110 0.000 1.200 1088 P CA 0.181 62.995 63.100 -0.477 0.000 0.772 1088 P CB 0.352 31.776 31.700 -0.459 0.000 0.855 1089 D N -0.401 119.979 120.400 -0.033 0.000 2.178 1089 D HA -0.064 4.505 4.640 -0.117 0.000 0.201 1089 D C 0.982 177.332 176.300 0.083 0.000 0.980 1089 D CA 1.583 55.603 54.000 0.033 0.000 0.842 1089 D CB -0.083 40.726 40.800 0.015 0.000 0.948 1089 D HN 0.498 nan 8.370 nan 0.000 0.472 1090 T N -3.635 110.979 114.554 0.100 0.000 2.887 1090 T HA 0.437 4.717 4.350 -0.117 0.000 0.292 1090 T C 0.974 175.763 174.700 0.148 0.000 1.087 1090 T CA -0.396 61.759 62.100 0.092 0.000 1.009 1090 T CB 2.001 70.901 68.868 0.053 0.000 1.203 1090 T HN -0.050 nan 8.240 nan 0.000 0.518 1091 T N -2.621 111.947 114.554 0.024 0.000 3.014 1091 T HA 0.097 4.377 4.350 -0.117 0.000 0.250 1091 T C 1.237 175.952 174.700 0.026 0.000 1.060 1091 T CA 0.729 62.792 62.100 -0.061 0.000 1.040 1091 T CB -0.417 68.245 68.868 -0.343 0.000 0.971 1091 T HN 0.698 nan 8.240 nan 0.000 0.497 1092 D N 2.427 122.855 120.400 0.048 0.000 2.144 1092 D HA -0.098 4.472 4.640 -0.117 0.000 0.199 1092 D C 1.960 178.373 176.300 0.188 0.000 0.984 1092 D CA 0.805 54.850 54.000 0.075 0.000 0.834 1092 D CB -0.809 40.025 40.800 0.055 0.000 0.955 1092 D HN 0.406 nan 8.370 nan 0.000 0.465 1093 L N -0.732 120.652 121.223 0.267 0.000 2.027 1093 L HA -0.077 4.193 4.340 -0.117 0.000 0.206 1093 L C 2.521 179.752 176.870 0.602 0.000 1.074 1093 L CA 0.583 55.721 54.840 0.497 0.000 0.745 1093 L CB -0.405 41.938 42.059 0.473 0.000 0.898 1093 L HN 0.071 nan 8.230 nan 0.000 0.433 1094 L N -0.062 121.397 121.223 0.394 0.000 2.083 1094 L HA -0.171 4.099 4.340 -0.117 0.000 0.209 1094 L C 2.258 179.259 176.870 0.217 0.000 1.083 1094 L CA 1.668 56.620 54.840 0.187 0.000 0.752 1094 L CB -0.275 41.799 42.059 0.026 0.000 0.899 1094 L HN 0.094 nan 8.230 nan 0.000 0.433 1095 I N -0.433 120.225 120.570 0.147 0.000 2.252 1095 I HA -0.279 3.821 4.170 -0.117 0.000 0.245 1095 I C 2.247 178.434 176.117 0.116 0.000 1.102 1095 I CA 1.359 62.699 61.300 0.066 0.000 1.385 1095 I CB -0.460 37.535 38.000 -0.008 0.000 1.064 1095 I HN 0.391 nan 8.210 nan 0.000 0.414 1096 N N 1.211 120.024 118.700 0.188 0.000 2.166 1096 N HA -0.265 4.404 4.740 -0.117 0.000 0.186 1096 N C 1.827 177.421 175.510 0.141 0.000 1.019 1096 N CA 1.508 54.687 53.050 0.215 0.000 0.856 1096 N CB -0.362 38.333 38.487 0.347 0.000 0.993 1096 N HN 0.326 nan 8.380 nan 0.000 0.426 1097 F N 1.523 121.369 119.950 -0.172 0.000 2.102 1097 F HA -0.011 4.462 4.527 -0.089 0.000 0.298 1097 F C 2.537 178.218 175.800 -0.198 0.000 1.105 1097 F CA 1.288 58.956 58.000 -0.554 0.000 1.239 1097 F CB -0.382 38.332 39.000 -0.476 0.000 0.991 1097 F HN -0.017 nan 8.300 nan 0.000 0.474 1098 R N -0.655 119.890 120.500 0.076 0.000 2.083 1098 R HA -0.280 3.990 4.340 -0.117 0.000 0.237 1098 R C 2.358 178.555 176.300 -0.170 0.000 1.137 1098 R CA 2.167 58.242 56.100 -0.041 0.000 0.951 1098 R CB -1.302 28.899 30.300 -0.164 0.000 0.851 1098 R HN 0.500 nan 8.270 nan 0.000 0.434 1099 Y N 1.313 121.505 120.300 -0.179 0.000 2.165 1099 Y HA -0.240 4.238 4.550 -0.120 0.000 0.286 1099 Y C 2.150 177.949 175.900 -0.169 0.000 1.155 1099 Y CA 1.805 59.811 58.100 -0.156 0.000 1.164 1099 Y CB -0.274 38.135 38.460 -0.084 0.000 0.978 1099 Y HN 0.055 nan 8.280 nan 0.000 0.513 1100 L N -1.358 119.819 121.223 -0.077 0.000 2.017 1100 L HA -0.248 4.022 4.340 -0.117 0.000 0.208 1100 L C 2.341 178.986 176.870 -0.376 0.000 1.073 1100 L CA 1.275 56.041 54.840 -0.123 0.000 0.745 1100 L CB -0.874 41.109 42.059 -0.127 0.000 0.894 1100 L HN 0.124 nan 8.230 nan 0.000 0.432 1101 V N -0.413 119.004 119.914 -0.828 0.000 2.287 1101 V HA -0.274 3.775 4.120 -0.117 0.000 0.248 1101 V C 2.725 178.560 176.094 -0.432 0.000 1.053 1101 V CA 1.608 63.230 62.300 -1.130 0.000 1.027 1101 V CB -0.666 30.597 31.823 -0.933 0.000 0.646 1101 V HN 0.412 nan 8.190 nan 0.000 0.447 1102 R N -0.036 120.250 120.500 -0.357 0.000 2.096 1102 R HA -0.165 4.104 4.340 -0.117 0.000 0.235 1102 R C 2.058 178.190 176.300 -0.280 0.000 1.127 1102 R CA 1.821 57.752 56.100 -0.283 0.000 0.968 1102 R CB -0.970 29.115 30.300 -0.358 0.000 0.861 1102 R HN 0.671 nan 8.270 nan 0.000 0.440 1103 D N -0.456 119.726 120.400 -0.364 0.000 2.104 1103 D HA -0.221 4.349 4.640 -0.117 0.000 0.194 1103 D C 1.841 178.122 176.300 -0.032 0.000 0.994 1103 D CA 1.124 54.983 54.000 -0.236 0.000 0.830 1103 D CB -0.128 40.576 40.800 -0.159 0.000 0.959 1103 D HN 0.234 nan 8.370 nan 0.000 0.452 1104 Y N 0.150 120.417 120.300 -0.054 0.000 2.200 1104 Y HA -0.138 4.342 4.550 -0.116 0.000 0.290 1104 Y C 1.986 177.890 175.900 0.007 0.000 1.137 1104 Y CA 1.371 59.510 58.100 0.065 0.000 1.163 1104 Y CB -0.227 38.419 38.460 0.308 0.000 0.988 1104 Y HN -0.028 nan 8.280 nan 0.000 0.518 1105 M N 0.591 120.160 119.600 -0.052 0.000 2.346 1105 M HA -0.224 4.186 4.480 -0.117 0.000 0.263 1105 M C 1.727 177.888 176.300 -0.231 0.000 1.064 1105 M CA 1.516 56.717 55.300 -0.166 0.000 1.083 1105 M CB -0.961 31.584 32.600 -0.091 0.000 1.399 1105 M HN 0.295 nan 8.290 nan 0.000 0.435 1106 K N -0.048 120.236 120.400 -0.193 0.000 2.362 1106 K HA -0.138 4.112 4.320 -0.117 0.000 0.200 1106 K C 1.641 178.118 176.600 -0.205 0.000 1.046 1106 K CA 0.824 57.006 56.287 -0.176 0.000 0.952 1106 K CB -0.024 32.397 32.500 -0.132 0.000 0.753 1106 K HN 0.546 nan 8.250 nan 0.000 0.466 1107 Q N 0.018 119.652 119.800 -0.277 0.000 2.319 1107 Q HA 0.111 4.380 4.340 -0.117 0.000 0.202 1107 Q C -0.069 175.717 176.000 -0.355 0.000 0.896 1107 Q CA 0.050 55.686 55.803 -0.279 0.000 0.942 1107 Q CB 0.591 29.157 28.738 -0.286 0.000 1.083 1107 Q HN 0.109 nan 8.270 nan 0.000 0.510 1108 I N 1.762 122.077 120.570 -0.425 0.000 2.488 1108 I HA 0.315 4.414 4.170 -0.117 0.000 0.299 1108 I C -1.984 173.840 176.117 -0.489 0.000 0.984 1108 I CA -2.928 58.040 61.300 -0.553 0.000 1.250 1108 I CB 0.486 38.171 38.000 -0.525 0.000 1.389 1108 I HN -0.110 nan 8.210 nan 0.000 0.488 1109 P HA 0.271 nan 4.420 nan 0.000 0.274 1109 P C -2.556 174.541 177.300 -0.338 0.000 1.260 1109 P CA -0.861 61.989 63.100 -0.416 0.000 0.793 1109 P CB -0.583 30.857 31.700 -0.433 0.000 1.048 1110 P HA 0.093 nan 4.420 nan 0.000 0.272 1110 P C -0.556 176.635 177.300 -0.182 0.000 1.240 1110 P CA -0.036 62.945 63.100 -0.198 0.000 0.791 1110 P CB 0.030 31.636 31.700 -0.156 0.000 0.978 1111 E N -1.872 118.234 120.200 -0.157 0.000 2.297 1111 E HA -0.190 4.090 4.350 -0.117 0.000 0.228 1111 E C -0.532 175.995 176.600 -0.121 0.000 1.213 1111 E CA 0.446 56.769 56.400 -0.129 0.000 0.712 1111 E CB -1.864 27.769 29.700 -0.112 0.000 1.202 1111 E HN 0.281 nan 8.360 nan 0.000 0.376 1112 S N 0.910 116.525 115.700 -0.141 0.000 2.601 1112 S HA 0.435 4.835 4.470 -0.117 0.000 0.312 1112 S C -2.468 172.088 174.600 -0.074 0.000 1.107 1112 S CA -1.756 56.385 58.200 -0.097 0.000 1.129 1112 S CB 0.916 64.014 63.200 -0.169 0.000 0.982 1112 S HN -0.086 nan 8.310 nan 0.000 0.469 1113 P HA 0.258 nan 4.420 nan 0.000 0.271 1113 P C -0.621 176.670 177.300 -0.016 0.000 1.216 1113 P CA -0.253 62.828 63.100 -0.032 0.000 0.776 1113 P CB 0.343 32.083 31.700 0.067 0.000 0.881 1114 I N 3.035 123.557 120.570 -0.080 0.000 2.416 1114 I HA 0.148 4.248 4.170 -0.117 0.000 0.288 1114 I C 0.760 176.980 176.117 0.172 0.000 1.051 1114 I CA -0.435 60.900 61.300 0.058 0.000 1.375 1114 I CB 0.343 38.376 38.000 0.055 0.000 1.407 1114 I HN 0.205 nan 8.210 nan 0.000 0.516 1115 L N 8.283 129.583 121.223 0.129 0.000 2.278 1115 L HA 0.478 4.748 4.340 -0.117 0.000 0.287 1115 L C -0.828 176.131 176.870 0.149 0.000 1.072 1115 L CA -0.376 54.513 54.840 0.082 0.000 0.819 1115 L CB 0.755 42.778 42.059 -0.061 0.000 1.176 1115 L HN 0.338 nan 8.230 nan 0.000 0.435 1116 V N 4.543 124.551 119.914 0.156 0.000 2.540 1116 V HA 0.541 4.590 4.120 -0.117 0.000 0.302 1116 V C -0.787 175.367 176.094 0.101 0.000 1.035 1116 V CA -0.564 61.788 62.300 0.086 0.000 0.873 1116 V CB 1.627 33.506 31.823 0.094 0.000 0.992 1116 V HN 0.976 nan 8.190 nan 0.000 0.428 1117 H N 1.820 120.881 119.070 -0.015 0.000 3.046 1117 H HA 0.809 5.298 4.556 -0.112 0.000 0.361 1117 H C -0.215 175.091 175.328 -0.037 0.000 1.235 1117 H CA -0.322 55.715 56.048 -0.019 0.000 1.146 1117 H CB 1.349 31.113 29.762 0.003 0.000 1.859 1117 H HN 0.710 nan 8.280 nan 0.000 0.548 1118 C N 0.048 119.351 119.300 0.005 0.000 3.612 1118 C HA 0.606 4.995 4.460 -0.117 0.000 0.105 1118 C C 1.958 177.039 174.990 0.152 0.000 2.515 1118 C CA 0.353 59.345 59.018 -0.043 0.000 1.830 1118 C CB 0.820 28.454 27.740 -0.177 0.000 3.181 1118 C HN 0.799 nan 8.230 nan 0.000 0.407 1119 S N 0.416 116.170 115.700 0.089 0.000 2.339 1119 S HA 0.242 4.642 4.470 -0.117 0.000 0.213 1119 S C 1.934 176.692 174.600 0.263 0.000 1.033 1119 S CA 1.191 59.502 58.200 0.185 0.000 0.950 1119 S CB -0.741 62.586 63.200 0.211 0.000 0.893 1119 S HN 0.957 nan 8.310 nan 0.000 0.492 1120 A N -0.264 122.715 122.820 0.265 0.000 2.132 1120 A HA 0.468 4.718 4.320 -0.117 0.000 0.213 1120 A C 1.530 179.180 177.584 0.111 0.000 1.154 1120 A CA 0.999 53.205 52.037 0.282 0.000 0.753 1120 A CB -0.886 18.180 19.000 0.110 0.000 0.826 1120 A HN 1.370 nan 8.150 nan 0.000 0.469 1121 G N -1.122 107.715 108.800 0.061 0.000 2.198 1121 G HA2 -0.189 3.701 3.960 -0.117 0.000 0.257 1121 G HA3 -0.189 3.701 3.960 -0.117 0.000 0.257 1121 G C 0.802 175.698 174.900 -0.006 0.000 1.042 1121 G CA 0.919 46.038 45.100 0.032 0.000 0.791 1121 G HN 1.662 nan 8.290 nan 0.000 0.502 1122 V N -4.440 115.457 119.914 -0.028 0.000 3.165 1122 V HA 0.638 4.688 4.120 -0.117 0.000 0.231 1122 V C 2.159 178.231 176.094 -0.036 0.000 1.365 1122 V CA 1.499 63.782 62.300 -0.028 0.000 1.286 1122 V CB -0.492 31.315 31.823 -0.027 0.000 1.081 1122 V HN 0.891 nan 8.190 nan 0.000 0.477 1123 G N 0.905 109.658 108.800 -0.078 0.000 2.607 1123 G HA2 -0.032 3.857 3.960 -0.117 0.000 0.215 1123 G HA3 -0.032 3.857 3.960 -0.117 0.000 0.215 1123 G C 1.562 176.371 174.900 -0.150 0.000 1.275 1123 G CA 0.767 45.816 45.100 -0.086 0.000 0.842 1123 G HN 0.426 nan 8.290 nan 0.000 0.555 1124 R N -0.218 120.053 120.500 -0.382 0.000 2.105 1124 R HA -0.063 4.206 4.340 -0.117 0.000 0.239 1124 R C 2.823 178.975 176.300 -0.248 0.000 1.135 1124 R CA 1.746 57.453 56.100 -0.655 0.000 0.967 1124 R CB -0.778 28.827 30.300 -1.159 0.000 0.861 1124 R HN 0.302 nan 8.270 nan 0.000 0.442 1125 T N -0.093 114.359 114.554 -0.171 0.000 2.708 1125 T HA -0.128 4.152 4.350 -0.117 0.000 0.266 1125 T C 1.899 176.602 174.700 0.005 0.000 1.037 1125 T CA 1.620 63.684 62.100 -0.059 0.000 1.146 1125 T CB -0.512 68.326 68.868 -0.051 0.000 0.865 1125 T HN 0.567 nan 8.240 nan 0.000 0.435 1126 G N 0.747 109.543 108.800 -0.008 0.000 2.422 1126 G HA2 -0.192 3.697 3.960 -0.117 0.000 0.218 1126 G HA3 -0.192 3.697 3.960 -0.117 0.000 0.218 1126 G C 1.722 176.651 174.900 0.048 0.000 1.146 1126 G CA 1.406 46.512 45.100 0.011 0.000 0.769 1126 G HN 0.449 nan 8.290 nan 0.000 0.547 1127 T N 0.744 115.359 114.554 0.102 0.000 2.708 1127 T HA -0.134 4.146 4.350 -0.117 0.000 0.266 1127 T C 1.929 176.733 174.700 0.174 0.000 1.037 1127 T CA 1.183 63.398 62.100 0.191 0.000 1.146 1127 T CB -0.313 68.759 68.868 0.340 0.000 0.865 1127 T HN 0.263 nan 8.240 nan 0.000 0.435 1128 F N 1.553 121.528 119.950 0.042 0.000 2.102 1128 F HA -0.037 4.414 4.527 -0.127 0.000 0.298 1128 F C 1.996 177.736 175.800 -0.100 0.000 1.105 1128 F CA 1.060 59.069 58.000 0.014 0.000 1.239 1128 F CB -0.404 38.600 39.000 0.006 0.000 0.991 1128 F HN 0.074 nan 8.300 nan 0.000 0.474 1129 I N 0.242 120.732 120.570 -0.133 0.000 2.226 1129 I HA -0.310 3.790 4.170 -0.117 0.000 0.245 1129 I C 2.695 178.606 176.117 -0.343 0.000 1.100 1129 I CA 1.194 62.171 61.300 -0.539 0.000 1.374 1129 I CB -0.931 36.662 38.000 -0.679 0.000 1.057 1129 I HN 0.269 nan 8.210 nan 0.000 0.413 1130 A N 0.984 123.705 122.820 -0.166 0.000 1.902 1130 A HA -0.174 4.075 4.320 -0.117 0.000 0.217 1130 A C 2.291 179.807 177.584 -0.113 0.000 1.181 1130 A CA 1.451 53.440 52.037 -0.080 0.000 0.623 1130 A CB -0.790 18.208 19.000 -0.003 0.000 0.818 1130 A HN 0.375 nan 8.150 nan 0.000 0.443 1131 I N -0.327 120.145 120.570 -0.163 0.000 2.226 1131 I HA -0.260 3.839 4.170 -0.117 0.000 0.245 1131 I C 2.288 178.251 176.117 -0.256 0.000 1.100 1131 I CA 1.904 63.083 61.300 -0.203 0.000 1.374 1131 I CB -0.362 37.511 38.000 -0.212 0.000 1.057 1131 I HN 0.426 nan 8.210 nan 0.000 0.413 1132 D N 0.814 121.008 120.400 -0.343 0.000 2.097 1132 D HA -0.188 4.382 4.640 -0.117 0.000 0.195 1132 D C 2.344 178.621 176.300 -0.038 0.000 0.989 1132 D CA 1.500 55.349 54.000 -0.252 0.000 0.827 1132 D CB 0.082 40.792 40.800 -0.150 0.000 0.966 1132 D HN 0.131 nan 8.370 nan 0.000 0.456 1133 R N -0.402 120.130 120.500 0.054 0.000 2.075 1133 R HA -0.020 4.250 4.340 -0.117 0.000 0.232 1133 R C 2.568 178.910 176.300 0.070 0.000 1.126 1133 R CA 0.853 57.060 56.100 0.180 0.000 0.963 1133 R CB -0.362 30.032 30.300 0.157 0.000 0.858 1133 R HN 0.283 nan 8.270 nan 0.000 0.435 1134 L N 0.465 121.667 121.223 -0.035 0.000 2.046 1134 L HA -0.191 4.079 4.340 -0.117 0.000 0.208 1134 L C 2.337 179.114 176.870 -0.155 0.000 1.077 1134 L CA 1.270 56.056 54.840 -0.090 0.000 0.747 1134 L CB -0.328 41.649 42.059 -0.136 0.000 0.896 1134 L HN 0.188 nan 8.230 nan 0.000 0.432 1135 I N -1.736 118.710 120.570 -0.208 0.000 2.226 1135 I HA -0.325 3.774 4.170 -0.117 0.000 0.245 1135 I C 2.392 178.321 176.117 -0.312 0.000 1.100 1135 I CA 1.380 62.516 61.300 -0.273 0.000 1.374 1135 I CB -0.344 37.457 38.000 -0.333 0.000 1.057 1135 I HN 0.133 nan 8.210 nan 0.000 0.413 1136 Y N 0.748 120.841 120.300 -0.344 0.000 2.165 1136 Y HA -0.314 4.167 4.550 -0.115 0.000 0.286 1136 Y C 2.789 178.239 175.900 -0.750 0.000 1.155 1136 Y CA 1.758 59.470 58.100 -0.647 0.000 1.164 1136 Y CB -0.676 37.137 38.460 -1.077 0.000 0.978 1136 Y HN 0.223 nan 8.280 nan 0.000 0.513 1137 Q N 0.133 119.721 119.800 -0.354 0.000 2.084 1137 Q HA -0.180 4.089 4.340 -0.117 0.000 0.202 1137 Q C 2.184 178.124 176.000 -0.099 0.000 0.978 1137 Q CA 1.758 57.491 55.803 -0.117 0.000 0.844 1137 Q CB -0.297 28.487 28.738 0.077 0.000 0.898 1137 Q HN 0.524 nan 8.270 nan 0.000 0.426 1138 I N 0.643 121.132 120.570 -0.134 0.000 2.163 1138 I HA -0.298 3.802 4.170 -0.117 0.000 0.243 1138 I C 2.149 178.204 176.117 -0.103 0.000 1.085 1138 I CA 1.528 62.754 61.300 -0.124 0.000 1.347 1138 I CB -0.205 37.697 38.000 -0.163 0.000 1.044 1138 I HN 0.289 nan 8.210 nan 0.000 0.408 1139 E N 0.482 120.606 120.200 -0.127 0.000 2.077 1139 E HA -0.185 4.094 4.350 -0.117 0.000 0.193 1139 E C 1.725 178.293 176.600 -0.054 0.000 0.989 1139 E CA 1.095 57.440 56.400 -0.091 0.000 0.800 1139 E CB -0.041 29.596 29.700 -0.104 0.000 0.746 1139 E HN 0.479 nan 8.360 nan 0.000 0.452 1140 N N 0.087 118.746 118.700 -0.069 0.000 2.405 1140 N HA -0.021 4.649 4.740 -0.117 0.000 0.175 1140 N C 0.757 176.288 175.510 0.035 0.000 1.051 1140 N CA 0.723 53.772 53.050 -0.001 0.000 0.899 1140 N CB 0.512 39.011 38.487 0.019 0.000 1.000 1140 N HN 0.237 nan 8.380 nan 0.000 0.451 1141 E N -0.263 119.950 120.200 0.021 0.000 2.639 1141 E HA 0.203 4.483 4.350 -0.117 0.000 0.225 1141 E C -0.534 176.074 176.600 0.013 0.000 0.921 1141 E CA -0.234 56.188 56.400 0.038 0.000 1.184 1141 E CB 0.562 30.307 29.700 0.075 0.000 1.160 1141 E HN 0.043 nan 8.360 nan 0.000 0.547 1142 N N 1.789 120.483 118.700 -0.010 0.000 2.725 1142 N HA -0.134 4.536 4.740 -0.117 0.000 0.249 1142 N C -0.642 174.861 175.510 -0.011 0.000 1.103 1142 N CA 1.940 54.980 53.050 -0.017 0.000 0.707 1142 N CB -1.510 36.975 38.487 -0.005 0.000 1.043 1142 N HN 0.459 nan 8.380 nan 0.000 0.553 1143 T N -3.869 110.677 114.554 -0.014 0.000 2.864 1143 T HA 0.758 5.038 4.350 -0.117 0.000 0.299 1143 T C -0.179 174.503 174.700 -0.029 0.000 1.166 1143 T CA -0.406 61.691 62.100 -0.006 0.000 1.007 1143 T CB 2.912 71.789 68.868 0.015 0.000 1.219 1143 T HN 0.330 nan 8.240 nan 0.000 0.506 1144 V N -1.325 118.572 119.914 -0.028 0.000 3.007 1144 V HA 0.895 4.945 4.120 -0.117 0.000 0.311 1144 V C -1.779 174.327 176.094 0.020 0.000 1.120 1144 V CA -0.772 61.502 62.300 -0.043 0.000 0.980 1144 V CB 2.136 33.851 31.823 -0.179 0.000 1.033 1144 V HN 1.062 nan 8.190 nan 0.000 0.429 1145 D N 2.240 122.672 120.400 0.054 0.000 2.472 1145 D HA 0.394 4.964 4.640 -0.117 0.000 0.248 1145 D C 0.536 176.931 176.300 0.157 0.000 1.271 1145 D CA -0.090 53.977 54.000 0.113 0.000 0.888 1145 D CB 1.563 42.428 40.800 0.108 0.000 1.337 1145 D HN 0.340 nan 8.370 nan 0.000 0.526 1146 V N 2.466 122.490 119.914 0.183 0.000 2.358 1146 V HA -0.216 3.834 4.120 -0.117 0.000 0.246 1146 V C 2.032 178.310 176.094 0.306 0.000 1.047 1146 V CA 1.419 63.818 62.300 0.165 0.000 1.035 1146 V CB -0.791 31.081 31.823 0.082 0.000 0.658 1146 V HN 0.580 nan 8.190 nan 0.000 0.452 1147 Y N 1.933 122.423 120.300 0.316 0.000 2.128 1147 Y HA -0.203 4.276 4.550 -0.118 0.000 0.284 1147 Y C 2.379 178.455 175.900 0.293 0.000 1.154 1147 Y CA 2.004 60.337 58.100 0.388 0.000 1.149 1147 Y CB -0.774 37.885 38.460 0.331 0.000 0.976 1147 Y HN 0.213 nan 8.280 nan 0.000 0.505 1148 G N 0.089 109.109 108.800 0.367 0.000 2.422 1148 G HA2 -0.242 3.648 3.960 -0.117 0.000 0.218 1148 G HA3 -0.242 3.648 3.960 -0.117 0.000 0.218 1148 G C 1.681 176.688 174.900 0.177 0.000 1.146 1148 G CA 1.259 46.495 45.100 0.227 0.000 0.769 1148 G HN 0.504 nan 8.290 nan 0.000 0.547 1149 I N 0.254 120.923 120.570 0.164 0.000 2.163 1149 I HA -0.144 3.956 4.170 -0.117 0.000 0.240 1149 I C 2.766 178.966 176.117 0.138 0.000 1.081 1149 I CA 0.588 61.968 61.300 0.134 0.000 1.353 1149 I CB -0.230 37.833 38.000 0.104 0.000 1.054 1149 I HN 0.023 nan 8.210 nan 0.000 0.407 1150 V N -0.013 119.991 119.914 0.152 0.000 2.427 1150 V HA -0.321 3.729 4.120 -0.117 0.000 0.248 1150 V C 2.240 178.374 176.094 0.067 0.000 1.051 1150 V CA 1.803 64.184 62.300 0.136 0.000 1.048 1150 V CB -0.847 31.124 31.823 0.247 0.000 0.666 1150 V HN 0.394 nan 8.190 nan 0.000 0.456 1151 Y N 1.417 121.643 120.300 -0.124 0.000 2.081 1151 Y HA -0.358 4.121 4.550 -0.118 0.000 0.280 1151 Y C 2.513 178.413 175.900 -0.001 0.000 1.163 1151 Y CA 2.390 60.404 58.100 -0.144 0.000 1.135 1151 Y CB -0.265 38.081 38.460 -0.190 0.000 0.970 1151 Y HN 0.372 nan 8.280 nan 0.000 0.498 1152 D N -0.154 120.450 120.400 0.339 0.000 2.104 1152 D HA -0.222 4.347 4.640 -0.117 0.000 0.194 1152 D C 2.138 178.623 176.300 0.308 0.000 0.994 1152 D CA 1.921 56.111 54.000 0.317 0.000 0.830 1152 D CB -0.413 40.525 40.800 0.230 0.000 0.959 1152 D HN 0.456 nan 8.370 nan 0.000 0.452 1153 L N -0.134 121.199 121.223 0.184 0.000 2.012 1153 L HA -0.163 4.106 4.340 -0.117 0.000 0.210 1153 L C 2.686 179.654 176.870 0.164 0.000 1.073 1153 L CA 1.088 56.021 54.840 0.155 0.000 0.748 1153 L CB -0.526 41.581 42.059 0.080 0.000 0.891 1153 L HN 0.060 nan 8.230 nan 0.000 0.431 1154 R N -0.351 120.187 120.500 0.063 0.000 2.152 1154 R HA -0.076 4.194 4.340 -0.117 0.000 0.232 1154 R C 1.957 178.278 176.300 0.034 0.000 1.117 1154 R CA 0.974 57.081 56.100 0.012 0.000 0.981 1154 R CB -0.373 29.830 30.300 -0.161 0.000 0.870 1154 R HN 0.370 nan 8.270 nan 0.000 0.451 1155 M N -0.366 119.224 119.600 -0.016 0.000 2.630 1155 M HA -0.044 4.366 4.480 -0.117 0.000 0.254 1155 M C 0.642 176.839 176.300 -0.171 0.000 1.092 1155 M CA 1.340 56.560 55.300 -0.132 0.000 1.087 1155 M CB -0.509 32.023 32.600 -0.114 0.000 1.453 1155 M HN 0.158 nan 8.290 nan 0.000 0.509 1156 H N -1.376 117.797 119.070 0.172 0.000 3.017 1156 H HA 0.362 4.847 4.556 -0.118 0.000 0.255 1156 H C 0.307 175.767 175.328 0.220 0.000 0.990 1156 H CA 0.104 56.278 56.048 0.209 0.000 1.205 1156 H CB 1.042 30.888 29.762 0.140 0.000 1.460 1156 H HN 0.135 nan 8.280 nan 0.000 0.478 1157 R N 0.704 121.359 120.500 0.258 0.000 2.604 1157 R HA 0.224 4.493 4.340 -0.117 0.000 0.261 1157 R C -3.119 173.148 176.300 -0.055 0.000 1.080 1157 R CA -1.958 54.100 56.100 -0.070 0.000 0.917 1157 R CB 1.662 31.945 30.300 -0.029 0.000 1.252 1157 R HN -0.093 nan 8.270 nan 0.000 0.456 1158 P HA 0.086 nan 4.420 nan 0.000 0.269 1158 P C 0.189 177.469 177.300 -0.034 0.000 1.215 1158 P CA 0.221 63.271 63.100 -0.083 0.000 0.780 1158 P CB 0.625 32.220 31.700 -0.175 0.000 0.898 1159 L N -2.835 118.388 121.223 -0.001 0.000 4.884 1159 L HA -0.210 4.059 4.340 -0.117 0.000 0.430 1159 L C 0.473 177.360 176.870 0.029 0.000 1.087 1159 L CA 0.272 55.114 54.840 0.003 0.000 1.033 1159 L CB -1.457 40.594 42.059 -0.013 0.000 2.030 1159 L HN 0.436 nan 8.230 nan 0.000 0.762 1160 M N 0.807 120.426 119.600 0.031 0.000 2.338 1160 M HA 0.144 4.554 4.480 -0.117 0.000 0.360 1160 M C 0.994 177.358 176.300 0.107 0.000 1.547 1160 M CA 0.876 56.206 55.300 0.050 0.000 1.001 1160 M CB -0.207 32.424 32.600 0.051 0.000 2.008 1160 M HN 0.066 nan 8.290 nan 0.000 0.464 1161 V N 3.508 123.496 119.914 0.123 0.000 4.660 1161 V HA -0.239 3.811 4.120 -0.117 0.000 0.398 1161 V C 1.060 177.318 176.094 0.274 0.000 0.675 1161 V CA 1.026 63.452 62.300 0.211 0.000 1.614 1161 V CB -1.754 30.261 31.823 0.319 0.000 1.958 1161 V HN 1.055 nan 8.190 nan 0.000 0.477 1162 Q N 1.635 121.537 119.800 0.169 0.000 2.402 1162 Q HA 0.095 4.364 4.340 -0.117 0.000 0.206 1162 Q C 0.962 177.084 176.000 0.204 0.000 0.919 1162 Q CA 1.208 57.103 55.803 0.155 0.000 0.923 1162 Q CB 0.659 29.420 28.738 0.038 0.000 1.048 1162 Q HN 1.059 nan 8.270 nan 0.000 0.515 1163 T N -3.828 110.799 114.554 0.123 0.000 2.907 1163 T HA 0.245 4.524 4.350 -0.117 0.000 0.292 1163 T C 0.441 174.917 174.700 -0.374 0.000 1.043 1163 T CA -0.787 61.312 62.100 -0.002 0.000 1.003 1163 T CB 1.688 70.562 68.868 0.010 0.000 1.084 1163 T HN 0.168 nan 8.240 nan 0.000 0.483 1164 E N 0.455 120.329 120.200 -0.544 0.000 2.110 1164 E HA -0.204 4.075 4.350 -0.117 0.000 0.193 1164 E C 0.913 177.354 176.600 -0.264 0.000 0.988 1164 E CA 1.587 57.537 56.400 -0.750 0.000 0.804 1164 E CB -0.073 29.432 29.700 -0.325 0.000 0.745 1164 E HN 0.700 nan 8.360 nan 0.000 0.458 1165 D N 0.480 120.817 120.400 -0.105 0.000 2.123 1165 D HA -0.192 4.378 4.640 -0.117 0.000 0.196 1165 D C 1.968 178.305 176.300 0.061 0.000 0.992 1165 D CA 1.098 55.100 54.000 0.003 0.000 0.833 1165 D CB -0.295 40.525 40.800 0.033 0.000 0.954 1165 D HN 0.318 nan 8.370 nan 0.000 0.455 1166 Q N -0.895 118.940 119.800 0.059 0.000 2.084 1166 Q HA -0.189 4.081 4.340 -0.117 0.000 0.202 1166 Q C 2.022 178.136 176.000 0.189 0.000 0.978 1166 Q CA 1.058 56.960 55.803 0.166 0.000 0.844 1166 Q CB -0.233 28.605 28.738 0.166 0.000 0.898 1166 Q HN 0.404 nan 8.270 nan 0.000 0.426 1167 Y N 0.515 120.771 120.300 -0.073 0.000 2.181 1167 Y HA -0.235 4.243 4.550 -0.119 0.000 0.288 1167 Y C 2.031 177.870 175.900 -0.101 0.000 1.146 1167 Y CA 1.177 59.249 58.100 -0.046 0.000 1.164 1167 Y CB -0.051 38.321 38.460 -0.147 0.000 0.982 1167 Y HN -0.139 nan 8.280 nan 0.000 0.515 1168 V N -0.228 119.642 119.914 -0.074 0.000 2.358 1168 V HA -0.286 3.764 4.120 -0.117 0.000 0.246 1168 V C 2.136 178.150 176.094 -0.133 0.000 1.047 1168 V CA 1.924 64.037 62.300 -0.312 0.000 1.035 1168 V CB -1.058 30.662 31.823 -0.173 0.000 0.658 1168 V HN 0.499 nan 8.190 nan 0.000 0.452 1169 F N 0.362 120.248 119.950 -0.106 0.000 2.154 1169 F HA -0.224 4.251 4.527 -0.087 0.000 0.301 1169 F C 2.045 177.805 175.800 -0.067 0.000 1.087 1169 F CA 1.647 59.615 58.000 -0.054 0.000 1.274 1169 F CB -0.212 38.775 39.000 -0.022 0.000 1.009 1169 F HN 0.034 nan 8.300 nan 0.000 0.485 1170 L N -0.135 121.059 121.223 -0.049 0.000 2.046 1170 L HA -0.269 4.001 4.340 -0.117 0.000 0.208 1170 L C 2.031 178.787 176.870 -0.189 0.000 1.077 1170 L CA 1.938 56.684 54.840 -0.157 0.000 0.747 1170 L CB -0.839 41.127 42.059 -0.155 0.000 0.896 1170 L HN 0.166 nan 8.230 nan 0.000 0.432 1171 N N -0.710 117.891 118.700 -0.166 0.000 2.166 1171 N HA -0.236 4.433 4.740 -0.117 0.000 0.186 1171 N C 1.773 177.445 175.510 0.269 0.000 1.019 1171 N CA 0.765 53.902 53.050 0.145 0.000 0.856 1171 N CB -0.077 38.356 38.487 -0.091 0.000 0.993 1171 N HN 0.190 nan 8.380 nan 0.000 0.426 1172 Q N 0.472 120.326 119.800 0.090 0.000 2.084 1172 Q HA -0.067 4.203 4.340 -0.117 0.000 0.202 1172 Q C 1.781 177.619 176.000 -0.270 0.000 0.978 1172 Q CA 1.447 57.202 55.803 -0.079 0.000 0.844 1172 Q CB -0.613 28.049 28.738 -0.127 0.000 0.898 1172 Q HN 0.398 nan 8.270 nan 0.000 0.426 1173 C N -1.250 117.805 119.300 -0.408 0.000 2.413 1173 C HA -0.133 4.257 4.460 -0.117 0.000 0.277 1173 C C 2.594 177.410 174.990 -0.291 0.000 1.228 1173 C CA 0.958 59.735 59.018 -0.402 0.000 1.731 1173 C CB -1.120 26.360 27.740 -0.434 0.000 2.042 1173 C HN 0.421 nan 8.230 nan 0.000 0.468 1174 V N 0.678 120.418 119.914 -0.290 0.000 2.287 1174 V HA -0.227 3.823 4.120 -0.117 0.000 0.248 1174 V C 2.331 178.207 176.094 -0.363 0.000 1.053 1174 V CA 2.134 64.179 62.300 -0.426 0.000 1.027 1174 V CB -0.801 30.552 31.823 -0.784 0.000 0.646 1174 V HN 0.526 nan 8.190 nan 0.000 0.447 1175 L N 0.402 121.524 121.223 -0.168 0.000 2.017 1175 L HA -0.177 4.092 4.340 -0.117 0.000 0.208 1175 L C 2.097 178.873 176.870 -0.157 0.000 1.073 1175 L CA 2.133 56.919 54.840 -0.091 0.000 0.745 1175 L CB -0.859 40.990 42.059 -0.350 0.000 0.894 1175 L HN 0.314 nan 8.230 nan 0.000 0.432 1176 D N -0.488 119.796 120.400 -0.192 0.000 2.144 1176 D HA -0.159 4.410 4.640 -0.117 0.000 0.200 1176 D C 2.341 178.559 176.300 -0.136 0.000 0.978 1176 D CA 1.653 55.558 54.000 -0.158 0.000 0.833 1176 D CB -0.122 40.577 40.800 -0.167 0.000 0.961 1176 D HN 0.423 nan 8.370 nan 0.000 0.470 1177 I N 0.549 121.021 120.570 -0.163 0.000 2.179 1177 I HA -0.218 3.881 4.170 -0.117 0.000 0.242 1177 I C 2.382 178.424 176.117 -0.125 0.000 1.088 1177 I CA 0.728 61.939 61.300 -0.148 0.000 1.357 1177 I CB -0.117 37.774 38.000 -0.182 0.000 1.051 1177 I HN -0.056 nan 8.210 nan 0.000 0.409 1178 I N 0.408 120.897 120.570 -0.135 0.000 2.163 1178 I HA -0.305 3.794 4.170 -0.117 0.000 0.243 1178 I C 2.730 178.813 176.117 -0.057 0.000 1.085 1178 I CA 1.502 62.749 61.300 -0.089 0.000 1.347 1178 I CB -0.380 37.581 38.000 -0.065 0.000 1.044 1178 I HN 0.140 nan 8.210 nan 0.000 0.408 1179 R N 0.574 121.038 120.500 -0.059 0.000 2.096 1179 R HA -0.114 4.155 4.340 -0.117 0.000 0.235 1179 R C 2.146 178.416 176.300 -0.050 0.000 1.127 1179 R CA 1.417 57.488 56.100 -0.049 0.000 0.968 1179 R CB -0.386 29.878 30.300 -0.060 0.000 0.861 1179 R HN 0.360 nan 8.270 nan 0.000 0.440 1180 A N 0.783 123.565 122.820 -0.063 0.000 2.235 1180 A HA -0.039 4.210 4.320 -0.117 0.000 0.208 1180 A C 0.632 178.183 177.584 -0.054 0.000 1.172 1180 A CA 0.252 52.255 52.037 -0.058 0.000 0.786 1180 A CB 0.061 19.021 19.000 -0.067 0.000 0.804 1180 A HN 0.274 nan 8.150 nan 0.000 0.479 1181 Q N 1.411 121.180 119.800 -0.053 0.000 3.027 1181 Q HA 0.338 4.607 4.340 -0.117 0.000 0.260 1181 Q C 0.724 176.705 176.000 -0.032 0.000 1.379 1181 Q CA 0.072 55.849 55.803 -0.044 0.000 1.038 1181 Q CB -0.188 28.522 28.738 -0.046 0.000 1.578 1181 Q HN 0.559 nan 8.270 nan 0.000 0.571 1182 K N 0.000 120.382 120.400 -0.030 0.000 2.780 1182 K HA 0.000 4.250 4.320 -0.117 0.000 0.191 1182 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 1182 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 1182 K HN 0.000 nan 8.250 nan 0.000 0.543