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 2i82_1_D DATA FIRST_RESID 904 DATA SEQUENCE ENYNPPQEPW LVILYQDDHI XVVNKPSGLL SVPGRLEEHK DSVXTRIQRD DATA SEQUENCE YPQAESVHRL DXATSGVIVV ALTKAAEREL KRQFREREPK KQYVARVWGH DATA SEQUENCE PSPAEGLVDL PLICDWPNRP KQKVCYETGK PAQTEYEVVE YAADNTARVV DATA SEQUENCE LKPITGRSHQ LRVHXLALGH PILGDRFYAS PEARAXAPRL LLHAEXLTIT DATA SEQUENCE HPAYGNSXTF KAPADF 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 904 E HA 0.000 nan 4.350 nan 0.000 0.291 904 E C 0.000 176.651 176.600 0.084 0.000 1.382 904 E CA 0.000 56.428 56.400 0.047 0.000 0.976 904 E CB 0.000 29.721 29.700 0.036 0.000 0.812 905 N N 0.251 118.999 118.700 0.081 0.000 2.497 905 N HA 0.510 5.250 4.740 0.000 0.000 0.271 905 N C -0.439 175.164 175.510 0.155 0.000 1.142 905 N CA 0.170 53.288 53.050 0.114 0.000 0.965 905 N CB 0.303 38.832 38.487 0.070 0.000 1.077 905 N HN 0.657 nan 8.380 nan 0.000 0.462 906 Y N 2.034 122.383 120.300 0.082 0.000 2.556 906 Y HA 0.367 4.917 4.550 0.000 0.000 0.352 906 Y C 0.242 176.180 175.900 0.063 0.000 1.006 906 Y CA -0.564 57.579 58.100 0.072 0.000 1.277 906 Y CB 0.471 39.019 38.460 0.147 0.000 1.136 906 Y HN 0.762 nan 8.280 nan 0.000 0.523 907 N N 6.624 125.153 118.700 -0.285 0.000 2.687 907 N HA 0.360 5.100 4.740 0.000 0.000 0.275 907 N C -3.126 172.205 175.510 -0.298 0.000 1.789 907 N CA -1.563 51.334 53.050 -0.254 0.000 0.806 907 N CB 0.552 38.984 38.487 -0.091 0.000 1.256 907 N HN 0.237 nan 8.380 nan 0.000 0.500 908 P HA 0.148 nan 4.420 nan 0.000 0.263 908 P C -2.496 174.703 177.300 -0.168 0.000 1.195 908 P CA -0.498 62.409 63.100 -0.321 0.000 0.762 908 P CB 0.179 31.642 31.700 -0.394 0.000 0.799 909 P HA -0.046 nan 4.420 nan 0.000 0.261 909 P C 0.795 178.087 177.300 -0.013 0.000 1.183 909 P CA 0.314 63.388 63.100 -0.042 0.000 0.761 909 P CB 0.392 32.076 31.700 -0.026 0.000 0.785 910 Q N 1.523 121.348 119.800 0.042 0.000 2.369 910 Q HA -0.082 4.258 4.340 0.000 0.000 0.206 910 Q C 0.459 176.577 176.000 0.196 0.000 0.963 910 Q CA 1.244 57.133 55.803 0.144 0.000 0.894 910 Q CB 0.205 29.049 28.738 0.176 0.000 0.965 910 Q HN 0.608 nan 8.270 nan 0.000 0.475 911 E N 0.701 120.968 120.200 0.113 0.000 2.275 911 E HA 0.360 4.710 4.350 0.000 0.000 0.270 911 E C -2.479 174.160 176.600 0.064 0.000 0.882 911 E CA -2.050 54.420 56.400 0.115 0.000 0.758 911 E CB 1.627 31.384 29.700 0.097 0.000 1.195 911 E HN -0.142 nan 8.360 nan 0.000 0.419 912 P HA -0.036 nan 4.420 nan 0.000 0.268 912 P C 0.080 177.460 177.300 0.135 0.000 1.204 912 P CA -0.312 62.847 63.100 0.100 0.000 0.768 912 P CB 0.411 32.151 31.700 0.066 0.000 0.842 913 W N 3.721 125.026 121.300 0.008 0.000 2.353 913 W HA -0.040 4.620 4.660 0.000 0.000 0.319 913 W C -0.622 175.905 176.519 0.013 0.000 1.207 913 W CA 1.013 58.364 57.345 0.012 0.000 1.291 913 W CB -0.008 29.464 29.460 0.019 0.000 1.159 913 W HN 0.222 nan 8.180 nan 0.000 0.478 914 L N 0.468 121.731 121.223 0.066 0.000 2.543 914 L HA 0.263 4.603 4.340 0.000 0.000 0.265 914 L C -0.983 175.910 176.870 0.040 0.000 0.945 914 L CA -0.591 54.215 54.840 -0.057 0.000 0.869 914 L CB 1.910 43.936 42.059 -0.055 0.000 1.294 914 L HN -0.261 nan 8.230 nan 0.000 0.405 915 V N 5.744 125.658 119.914 0.000 0.000 2.304 915 V HA 0.397 4.517 4.120 0.000 0.000 0.262 915 V C 0.204 176.306 176.094 0.013 0.000 1.061 915 V CA -0.221 62.091 62.300 0.021 0.000 0.872 915 V CB 0.574 32.406 31.823 0.015 0.000 1.077 915 V HN 0.478 nan 8.190 nan 0.000 0.480 916 I N 5.791 126.378 120.570 0.028 0.000 2.287 916 I HA 0.231 4.401 4.170 0.000 0.000 0.290 916 I C 1.171 177.315 176.117 0.046 0.000 1.069 916 I CA -0.231 61.082 61.300 0.021 0.000 1.237 916 I CB 1.177 39.186 38.000 0.014 0.000 1.418 916 I HN 0.528 nan 8.210 nan 0.000 0.481 917 L N 5.762 127.023 121.223 0.063 0.000 2.072 917 L HA -0.011 4.330 4.340 0.000 0.000 0.205 917 L C 0.347 177.340 176.870 0.206 0.000 1.079 917 L CA 1.204 56.117 54.840 0.121 0.000 0.752 917 L CB -0.379 41.761 42.059 0.136 0.000 0.906 917 L HN 0.515 nan 8.230 nan 0.000 0.436 918 Y N -0.024 120.297 120.300 0.035 0.000 2.534 918 Y HA 0.544 5.094 4.550 0.000 0.000 0.345 918 Y C -0.970 174.937 175.900 0.012 0.000 1.031 918 Y CA -1.127 57.021 58.100 0.081 0.000 1.022 918 Y CB 1.537 40.143 38.460 0.243 0.000 1.292 918 Y HN -0.038 nan 8.280 nan 0.000 0.459 919 Q N 4.579 124.121 119.800 -0.429 0.000 2.364 919 Q HA 0.353 4.693 4.340 0.000 0.000 0.257 919 Q C -2.241 173.556 176.000 -0.338 0.000 0.956 919 Q CA -0.571 55.094 55.803 -0.230 0.000 0.924 919 Q CB 1.812 30.475 28.738 -0.125 0.000 1.413 919 Q HN 0.871 nan 8.270 nan 0.000 0.418 920 D N 1.147 121.505 120.400 -0.070 0.000 3.096 920 D HA 0.252 4.892 4.640 0.000 0.000 0.277 920 D C 0.036 176.422 176.300 0.143 0.000 1.256 920 D CA -0.137 53.895 54.000 0.054 0.000 1.044 920 D CB 0.233 41.174 40.800 0.236 0.000 1.318 920 D HN 0.404 nan 8.370 nan 0.000 0.622 921 D N -1.508 119.017 120.400 0.207 0.000 2.224 921 D HA -0.047 4.593 4.640 0.000 0.000 0.205 921 D C 1.276 177.542 176.300 -0.057 0.000 0.965 921 D CA 1.284 55.313 54.000 0.049 0.000 0.852 921 D CB 0.036 40.807 40.800 -0.049 0.000 0.947 921 D HN 0.412 nan 8.370 nan 0.000 0.494 922 H N 0.019 119.225 119.070 0.227 0.000 2.379 922 H HA 0.267 4.823 4.556 0.000 0.000 0.308 922 H C 1.309 176.691 175.328 0.091 0.000 1.047 922 H CA 0.267 56.420 56.048 0.176 0.000 1.371 922 H CB 0.456 30.379 29.762 0.268 0.000 1.449 922 H HN 0.119 nan 8.280 nan 0.000 0.564 926 V N 3.089 122.941 119.914 -0.103 0.000 2.715 926 V HA 0.573 4.693 4.120 0.000 0.000 0.310 926 V C -0.108 175.948 176.094 -0.065 0.000 1.054 926 V CA -0.765 61.493 62.300 -0.069 0.000 0.928 926 V CB 2.299 34.076 31.823 -0.077 0.000 1.007 926 V HN 0.867 nan 8.190 nan 0.000 0.437 927 N N 3.562 122.240 118.700 -0.037 0.000 2.645 927 N HA 0.160 4.901 4.740 0.000 0.000 0.233 927 N C -0.338 175.156 175.510 -0.028 0.000 1.058 927 N CA -0.214 52.821 53.050 -0.024 0.000 0.942 927 N CB 0.453 38.953 38.487 0.021 0.000 1.210 927 N HN 0.699 nan 8.380 nan 0.000 0.512 928 K N 4.103 124.471 120.400 -0.054 0.000 2.368 928 K HA 0.250 4.571 4.320 0.000 0.000 0.282 928 K C -2.244 174.349 176.600 -0.011 0.000 1.035 928 K CA -1.266 54.991 56.287 -0.050 0.000 0.973 928 K CB 0.683 33.142 32.500 -0.069 0.000 0.957 928 K HN 0.378 nan 8.250 nan 0.000 0.474 929 P HA 0.009 nan 4.420 nan 0.000 0.276 929 P C -0.815 176.499 177.300 0.023 0.000 1.252 929 P CA -0.517 62.593 63.100 0.017 0.000 0.802 929 P CB 1.282 32.979 31.700 -0.005 0.000 1.035 930 S N -0.373 115.355 115.700 0.046 0.000 2.549 930 S HA 0.443 4.913 4.470 0.000 0.000 0.279 930 S C 1.293 175.903 174.600 0.015 0.000 1.321 930 S CA 0.985 59.210 58.200 0.042 0.000 1.054 930 S CB -1.176 62.061 63.200 0.061 0.000 0.899 930 S HN 0.870 nan 8.310 nan 0.000 0.497 931 G N 2.751 111.560 108.800 0.015 0.000 2.232 931 G HA2 -0.193 3.767 3.960 0.000 0.000 0.226 931 G HA3 -0.193 3.767 3.960 0.000 0.000 0.226 931 G C -0.254 174.689 174.900 0.072 0.000 0.996 931 G CA 0.120 45.236 45.100 0.027 0.000 0.626 931 G HN 0.967 nan 8.290 nan 0.000 0.509 932 L N 2.403 123.651 121.223 0.042 0.000 2.282 932 L HA 0.777 5.117 4.340 0.000 0.000 0.288 932 L C 0.565 177.485 176.870 0.083 0.000 1.033 932 L CA -0.950 53.924 54.840 0.057 0.000 0.807 932 L CB 0.979 43.017 42.059 -0.035 0.000 1.209 932 L HN 0.184 nan 8.230 nan 0.000 0.423 933 L N 3.968 125.289 121.223 0.164 0.000 2.483 933 L HA 0.122 4.462 4.340 0.000 0.000 0.275 933 L C 1.452 178.326 176.870 0.006 0.000 1.220 933 L CA 0.091 54.963 54.840 0.054 0.000 0.833 933 L CB 0.669 42.736 42.059 0.013 0.000 1.102 933 L HN 0.813 nan 8.230 nan 0.000 0.490 934 S N 0.645 116.330 115.700 -0.025 0.000 2.377 934 S HA 0.025 4.496 4.470 0.000 0.000 0.223 934 S C 0.250 174.824 174.600 -0.043 0.000 1.030 934 S CA 0.398 58.567 58.200 -0.053 0.000 0.970 934 S CB 0.210 63.362 63.200 -0.080 0.000 0.830 934 S HN 0.512 nan 8.310 nan 0.000 0.473 935 V N -0.278 119.617 119.914 -0.032 0.000 3.001 935 V HA 0.625 4.745 4.120 0.000 0.000 0.314 935 V C -2.966 173.123 176.094 -0.009 0.000 1.099 935 V CA -2.983 59.305 62.300 -0.021 0.000 0.989 935 V CB 1.449 33.257 31.823 -0.026 0.000 1.040 935 V HN -0.074 nan 8.190 nan 0.000 0.434 936 P HA 0.238 nan 4.420 nan 0.000 0.268 936 P C 0.199 177.505 177.300 0.008 0.000 1.205 936 P CA 0.622 63.737 63.100 0.024 0.000 0.771 936 P CB 0.899 32.620 31.700 0.035 0.000 0.858 937 G N 1.862 110.672 108.800 0.016 0.000 2.522 937 G HA2 0.179 4.139 3.960 0.000 0.000 0.304 937 G HA3 0.179 4.139 3.960 0.000 0.000 0.304 937 G C 0.967 175.891 174.900 0.040 0.000 1.210 937 G CA -0.647 44.461 45.100 0.013 0.000 0.960 937 G HN 0.515 nan 8.290 nan 0.000 0.497 938 R N -0.654 119.867 120.500 0.036 0.000 2.080 938 R HA -0.007 4.333 4.340 0.000 0.000 0.236 938 R C 0.935 177.242 176.300 0.012 0.000 1.137 938 R CA 0.706 56.818 56.100 0.021 0.000 0.943 938 R CB -0.488 29.821 30.300 0.014 0.000 0.846 938 R HN 0.420 nan 8.270 nan 0.000 0.431 939 L N 0.597 121.822 121.223 0.003 0.000 2.439 939 L HA 0.082 4.422 4.340 0.000 0.000 0.269 939 L C 2.040 178.871 176.870 -0.065 0.000 1.179 939 L CA 0.476 55.267 54.840 -0.082 0.000 0.828 939 L CB 0.854 42.760 42.059 -0.255 0.000 1.106 939 L HN 0.431 nan 8.230 nan 0.000 0.467 940 E N 1.542 121.707 120.200 -0.059 0.000 2.204 940 E HA -0.139 4.212 4.350 0.000 0.000 0.195 940 E C 1.785 178.380 176.600 -0.008 0.000 0.990 940 E CA 1.316 57.706 56.400 -0.016 0.000 0.821 940 E CB -0.680 29.013 29.700 -0.011 0.000 0.750 940 E HN 0.845 nan 8.360 nan 0.000 0.477 941 E N -0.233 119.908 120.200 -0.099 0.000 2.511 941 E HA 0.018 4.368 4.350 0.000 0.000 0.196 941 E C 1.010 177.672 176.600 0.103 0.000 1.066 941 E CA 0.622 56.987 56.400 -0.058 0.000 0.871 941 E CB -0.815 28.782 29.700 -0.171 0.000 0.863 941 E HN 0.919 nan 8.360 nan 0.000 0.520 942 H N -2.290 116.819 119.070 0.066 0.000 2.549 942 H HA 0.327 4.883 4.556 0.000 0.000 0.253 942 H C 1.987 177.335 175.328 0.034 0.000 1.170 942 H CA 0.252 56.284 56.048 -0.027 0.000 0.943 942 H CB 1.217 30.852 29.762 -0.213 0.000 1.849 942 H HN 0.330 nan 8.280 nan 0.000 0.603 943 K N 0.525 121.048 120.400 0.204 0.000 2.137 943 K HA -0.051 4.269 4.320 0.000 0.000 0.202 943 K C 0.841 177.532 176.600 0.153 0.000 1.052 943 K CA 0.935 57.305 56.287 0.138 0.000 0.961 943 K CB 0.025 32.586 32.500 0.101 0.000 0.741 943 K HN 0.170 nan 8.250 nan 0.000 0.452 944 D N 1.253 121.781 120.400 0.214 0.000 2.487 944 D HA 0.200 4.841 4.640 0.000 0.000 0.243 944 D C -0.056 176.337 176.300 0.155 0.000 1.154 944 D CA 1.173 55.260 54.000 0.145 0.000 0.876 944 D CB 0.366 41.222 40.800 0.093 0.000 1.161 944 D HN 0.538 nan 8.370 nan 0.000 0.478 945 S N 1.308 117.026 115.700 0.029 0.000 2.661 945 S HA 0.436 4.906 4.470 0.000 0.000 0.268 945 S C -0.394 174.149 174.600 -0.095 0.000 1.162 945 S CA -0.978 57.223 58.200 0.003 0.000 0.817 945 S CB 0.330 63.543 63.200 0.021 0.000 1.141 945 S HN 0.154 nan 8.310 nan 0.000 0.477 949 R N 0.991 121.463 120.500 -0.047 0.000 2.092 949 R HA 0.304 4.644 4.340 0.000 0.000 0.231 949 R C 2.223 178.660 176.300 0.228 0.000 1.119 949 R CA 1.731 57.770 56.100 -0.101 0.000 0.970 949 R CB -0.486 29.251 30.300 -0.937 0.000 0.864 949 R HN 0.454 nan 8.270 nan 0.000 0.440 950 I N 1.043 121.673 120.570 0.099 0.000 2.252 950 I HA -0.264 3.906 4.170 0.000 0.000 0.245 950 I C 1.975 178.264 176.117 0.286 0.000 1.102 950 I CA 1.385 62.792 61.300 0.179 0.000 1.385 950 I CB -0.231 37.796 38.000 0.045 0.000 1.064 950 I HN 0.218 nan 8.210 nan 0.000 0.414 951 Q N 0.146 120.069 119.800 0.205 0.000 2.488 951 Q HA -0.138 4.202 4.340 0.000 0.000 0.211 951 Q C 2.086 178.201 176.000 0.191 0.000 0.967 951 Q CA 0.370 56.287 55.803 0.190 0.000 0.926 951 Q CB -0.139 28.674 28.738 0.124 0.000 0.992 951 Q HN 0.418 nan 8.270 nan 0.000 0.506 952 R N 0.788 121.443 120.500 0.258 0.000 2.148 952 R HA -0.122 4.218 4.340 0.000 0.000 0.223 952 R C 0.364 176.739 176.300 0.125 0.000 1.088 952 R CA 1.350 57.577 56.100 0.213 0.000 0.985 952 R CB 0.413 30.910 30.300 0.327 0.000 0.880 952 R HN 0.224 nan 8.270 nan 0.000 0.451 953 D N -1.710 118.794 120.400 0.174 0.000 2.498 953 D HA 0.032 4.672 4.640 0.000 0.000 0.223 953 D C -0.531 175.622 176.300 -0.246 0.000 1.125 953 D CA 0.291 54.276 54.000 -0.026 0.000 0.835 953 D CB 0.620 41.425 40.800 0.009 0.000 1.086 953 D HN 0.148 nan 8.370 nan 0.000 0.510 954 Y N 0.800 121.145 120.300 0.074 0.000 2.511 954 Y HA 0.339 4.889 4.550 0.000 0.000 0.356 954 Y C -2.480 173.450 175.900 0.050 0.000 1.002 954 Y CA -2.215 55.919 58.100 0.056 0.000 1.127 954 Y CB 1.096 39.591 38.460 0.059 0.000 1.137 954 Y HN -0.237 nan 8.280 nan 0.000 0.652 955 P HA 0.163 nan 4.420 nan 0.000 0.270 955 P C 0.717 178.073 177.300 0.093 0.000 1.223 955 P CA 1.594 64.749 63.100 0.091 0.000 0.785 955 P CB 0.814 32.544 31.700 0.049 0.000 0.923 956 Q N -1.914 117.932 119.800 0.076 0.000 2.360 956 Q HA -0.181 4.159 4.340 0.000 0.000 0.192 956 Q C 0.475 176.519 176.000 0.074 0.000 0.615 956 Q CA 1.155 56.997 55.803 0.065 0.000 1.355 956 Q CB -2.833 25.940 28.738 0.058 0.000 1.324 956 Q HN 0.846 nan 8.270 nan 0.000 0.885 957 A N 0.411 123.287 122.820 0.093 0.000 2.354 957 A HA 0.636 4.956 4.320 0.000 0.000 0.269 957 A C 0.135 177.752 177.584 0.054 0.000 1.109 957 A CA 0.126 52.211 52.037 0.080 0.000 0.800 957 A CB 0.731 19.788 19.000 0.095 0.000 1.045 957 A HN 0.471 nan 8.150 nan 0.000 0.489 958 E N 0.872 121.097 120.200 0.041 0.000 2.293 958 E HA 0.397 4.747 4.350 0.000 0.000 0.270 958 E C -0.470 176.145 176.600 0.024 0.000 0.879 958 E CA -0.319 56.099 56.400 0.030 0.000 0.756 958 E CB 2.109 31.827 29.700 0.030 0.000 1.208 958 E HN 0.753 nan 8.360 nan 0.000 0.428 959 S N 0.047 115.755 115.700 0.015 0.000 2.585 959 S HA 0.217 4.687 4.470 0.000 0.000 0.273 959 S C 1.093 175.701 174.600 0.014 0.000 1.339 959 S CA -0.259 57.950 58.200 0.014 0.000 1.028 959 S CB 1.086 64.281 63.200 -0.008 0.000 0.906 959 S HN 0.399 nan 8.310 nan 0.000 0.528 960 V N -1.472 118.461 119.914 0.031 0.000 3.484 960 V HA 0.392 4.512 4.120 0.000 0.000 0.252 960 V C 0.369 176.355 176.094 -0.180 0.000 1.282 960 V CA 0.704 62.988 62.300 -0.026 0.000 1.104 960 V CB -1.635 30.203 31.823 0.024 0.000 0.868 960 V HN 1.139 nan 8.190 nan 0.000 0.457 961 H N -0.251 118.601 119.070 -0.363 0.000 2.966 961 H HA 0.870 5.427 4.556 0.000 0.000 0.330 961 H C -1.079 174.105 175.328 -0.240 0.000 1.292 961 H CA -1.476 54.275 56.048 -0.496 0.000 1.127 961 H CB 1.644 30.829 29.762 -0.962 0.000 1.863 961 H HN 0.148 nan 8.280 nan 0.000 0.543 962 R N 0.604 120.942 120.500 -0.270 0.000 2.740 962 R HA 0.501 4.841 4.340 0.000 0.000 0.273 962 R C -1.407 174.770 176.300 -0.205 0.000 0.998 962 R CA -0.944 55.012 56.100 -0.239 0.000 0.900 962 R CB 2.554 32.782 30.300 -0.120 0.000 1.223 962 R HN 0.389 nan 8.270 nan 0.000 0.466 963 L N 1.299 122.430 121.223 -0.154 0.000 2.342 963 L HA 0.440 4.780 4.340 0.000 0.000 0.271 963 L C -0.178 176.689 176.870 -0.005 0.000 1.008 963 L CA -1.217 53.587 54.840 -0.059 0.000 0.818 963 L CB 1.644 43.660 42.059 -0.072 0.000 1.296 963 L HN 0.498 nan 8.230 nan 0.000 0.427 967 T N 2.284 116.855 114.554 0.029 0.000 2.899 967 T HA 0.532 4.882 4.350 0.000 0.000 0.295 967 T C 0.419 175.167 174.700 0.079 0.000 1.033 967 T CA 0.686 62.839 62.100 0.087 0.000 1.084 967 T CB 1.140 70.077 68.868 0.115 0.000 0.979 967 T HN 0.922 nan 8.240 nan 0.000 0.532 968 S N 0.296 116.071 115.700 0.124 0.000 2.638 968 S HA 0.971 5.441 4.470 0.000 0.000 0.302 968 S C 0.009 174.520 174.600 -0.149 0.000 1.096 968 S CA -0.199 58.060 58.200 0.098 0.000 0.953 968 S CB 2.005 65.369 63.200 0.273 0.000 1.107 968 S HN 1.408 nan 8.310 nan 0.000 0.503 969 G N -0.339 108.325 108.800 -0.227 0.000 2.331 969 G HA2 0.187 4.148 3.960 0.000 0.000 0.402 969 G HA3 0.187 4.148 3.960 0.000 0.000 0.402 969 G C -1.135 173.593 174.900 -0.287 0.000 1.275 969 G CA -0.486 44.282 45.100 -0.553 0.000 1.003 969 G HN 1.418 nan 8.290 nan 0.000 0.500 970 V N 0.831 120.568 119.914 -0.295 0.000 2.585 970 V HA 0.487 4.607 4.120 0.000 0.000 0.296 970 V C 0.805 176.829 176.094 -0.115 0.000 1.035 970 V CA 0.684 62.890 62.300 -0.156 0.000 1.084 970 V CB 0.921 32.685 31.823 -0.098 0.000 0.953 970 V HN 0.894 nan 8.190 nan 0.000 0.483 971 I N 5.088 125.613 120.570 -0.075 0.000 2.610 971 I HA 0.505 4.675 4.170 0.000 0.000 0.289 971 I C -0.960 175.207 176.117 0.084 0.000 1.163 971 I CA -0.605 60.691 61.300 -0.007 0.000 1.044 971 I CB 2.035 39.928 38.000 -0.178 0.000 1.251 971 I HN 0.449 nan 8.210 nan 0.000 0.424 972 V N 8.234 128.350 119.914 0.337 0.000 2.465 972 V HA 0.584 4.704 4.120 0.000 0.000 0.279 972 V C -0.761 175.383 176.094 0.084 0.000 1.045 972 V CA 0.024 62.350 62.300 0.043 0.000 0.938 972 V CB 1.735 33.511 31.823 -0.078 0.000 0.986 972 V HN 0.513 nan 8.190 nan 0.000 0.467 973 V N 6.380 126.292 119.914 -0.003 0.000 2.680 973 V HA 0.773 4.893 4.120 0.000 0.000 0.309 973 V C 0.372 176.464 176.094 -0.003 0.000 1.052 973 V CA -0.358 61.946 62.300 0.006 0.000 0.908 973 V CB 1.735 33.544 31.823 -0.022 0.000 1.001 973 V HN 1.109 nan 8.190 nan 0.000 0.431 974 A N 3.785 126.615 122.820 0.018 0.000 2.316 974 A HA 0.730 5.051 4.320 0.000 0.000 0.284 974 A C 0.519 178.124 177.584 0.034 0.000 1.115 974 A CA -0.322 51.733 52.037 0.031 0.000 0.812 974 A CB 0.577 19.602 19.000 0.042 0.000 1.064 974 A HN 0.894 nan 8.150 nan 0.000 0.489 975 L N 0.895 122.149 121.223 0.051 0.000 2.515 975 L HA 0.141 4.481 4.340 0.000 0.000 0.223 975 L C 1.091 178.003 176.870 0.071 0.000 1.079 975 L CA 0.897 55.774 54.840 0.062 0.000 0.857 975 L CB -0.021 42.075 42.059 0.061 0.000 1.050 975 L HN 0.876 nan 8.230 nan 0.000 0.476 976 T N -4.265 110.328 114.554 0.065 0.000 2.887 976 T HA 0.282 4.632 4.350 0.000 0.000 0.288 976 T C 0.504 175.238 174.700 0.056 0.000 1.021 976 T CA -0.717 61.416 62.100 0.055 0.000 1.000 976 T CB 2.803 71.698 68.868 0.045 0.000 1.034 976 T HN -0.221 nan 8.240 nan 0.000 0.467 977 K N 1.688 122.116 120.400 0.047 0.000 2.103 977 K HA -0.001 4.320 4.320 0.000 0.000 0.207 977 K C 2.287 178.914 176.600 0.045 0.000 1.048 977 K CA 1.961 58.273 56.287 0.042 0.000 0.930 977 K CB -1.038 31.483 32.500 0.034 0.000 0.716 977 K HN 0.780 nan 8.250 nan 0.000 0.444 978 A N 0.379 123.230 122.820 0.051 0.000 1.858 978 A HA -0.065 4.255 4.320 0.000 0.000 0.216 978 A C 2.386 180.007 177.584 0.062 0.000 1.190 978 A CA 2.091 54.161 52.037 0.054 0.000 0.617 978 A CB -1.185 17.852 19.000 0.062 0.000 0.827 978 A HN 0.399 nan 8.150 nan 0.000 0.443 979 A N -0.419 122.453 122.820 0.086 0.000 1.908 979 A HA -0.230 4.090 4.320 0.000 0.000 0.218 979 A C 2.025 179.643 177.584 0.056 0.000 1.181 979 A CA 1.942 54.027 52.037 0.081 0.000 0.627 979 A CB -0.646 18.422 19.000 0.113 0.000 0.818 979 A HN 0.692 nan 8.150 nan 0.000 0.445 980 E N -0.176 120.056 120.200 0.054 0.000 2.035 980 E HA -0.289 4.061 4.350 0.000 0.000 0.204 980 E C 2.285 178.914 176.600 0.049 0.000 1.025 980 E CA 1.721 58.150 56.400 0.048 0.000 0.835 980 E CB -0.185 29.539 29.700 0.041 0.000 0.764 980 E HN 0.631 nan 8.360 nan 0.000 0.457 981 R N 0.095 120.620 120.500 0.043 0.000 2.096 981 R HA -0.209 4.131 4.340 0.000 0.000 0.240 981 R C 2.507 178.831 176.300 0.041 0.000 1.139 981 R CA 1.713 57.837 56.100 0.039 0.000 0.952 981 R CB -0.360 29.959 30.300 0.032 0.000 0.854 981 R HN 0.203 nan 8.270 nan 0.000 0.436 982 E N 1.163 121.385 120.200 0.037 0.000 2.106 982 E HA -0.119 4.231 4.350 0.000 0.000 0.192 982 E C 1.815 178.433 176.600 0.029 0.000 0.984 982 E CA 1.194 57.610 56.400 0.027 0.000 0.806 982 E CB -0.171 29.541 29.700 0.020 0.000 0.750 982 E HN 0.291 nan 8.360 nan 0.000 0.458 983 L N 0.109 121.360 121.223 0.047 0.000 2.072 983 L HA -0.079 4.262 4.340 0.000 0.000 0.205 983 L C 2.502 179.486 176.870 0.190 0.000 1.079 983 L CA 1.348 56.234 54.840 0.077 0.000 0.752 983 L CB -0.303 41.810 42.059 0.090 0.000 0.906 983 L HN 0.073 nan 8.230 nan 0.000 0.436 984 K N -0.378 120.117 120.400 0.158 0.000 2.209 984 K HA -0.194 4.126 4.320 0.000 0.000 0.204 984 K C 2.206 178.894 176.600 0.146 0.000 1.048 984 K CA 0.893 57.283 56.287 0.171 0.000 0.940 984 K CB -0.115 32.433 32.500 0.080 0.000 0.729 984 K HN 0.201 nan 8.250 nan 0.000 0.451 985 R N 1.541 122.094 120.500 0.087 0.000 2.066 985 R HA -0.156 4.184 4.340 0.000 0.000 0.232 985 R C 2.035 178.361 176.300 0.044 0.000 1.131 985 R CA 1.511 57.644 56.100 0.055 0.000 0.955 985 R CB -0.021 30.297 30.300 0.029 0.000 0.851 985 R HN 0.251 nan 8.270 nan 0.000 0.432 986 Q N -0.472 119.334 119.800 0.010 0.000 2.045 986 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 986 Q C 2.040 177.981 176.000 -0.099 0.000 0.991 986 Q CA 2.223 57.974 55.803 -0.087 0.000 0.851 986 Q CB -0.246 28.373 28.738 -0.199 0.000 0.911 986 Q HN 0.338 nan 8.270 nan 0.000 0.418 987 F N 0.217 120.149 119.950 -0.030 0.000 2.134 987 F HA -0.157 4.370 4.527 0.000 0.000 0.299 987 F C 2.577 178.375 175.800 -0.003 0.000 1.097 987 F CA 1.149 59.139 58.000 -0.018 0.000 1.264 987 F CB -0.106 38.883 39.000 -0.019 0.000 1.001 987 F HN -0.043 nan 8.300 nan 0.000 0.479 988 R N 0.274 120.885 120.500 0.186 0.000 2.127 988 R HA -0.139 4.201 4.340 0.000 0.000 0.238 988 R C 1.501 177.839 176.300 0.064 0.000 1.134 988 R CA 1.246 57.408 56.100 0.104 0.000 0.975 988 R CB -0.092 30.253 30.300 0.075 0.000 0.865 988 R HN 0.131 nan 8.270 nan 0.000 0.447 989 E N 0.033 120.258 120.200 0.041 0.000 2.479 989 E HA 0.012 4.363 4.350 0.000 0.000 0.193 989 E C -0.119 176.483 176.600 0.004 0.000 1.049 989 E CA 0.007 56.416 56.400 0.015 0.000 0.870 989 E CB 0.509 30.208 29.700 -0.003 0.000 0.944 989 E HN 0.069 nan 8.360 nan 0.000 0.492 990 R N 0.331 120.839 120.500 0.014 0.000 3.525 990 R HA -0.200 4.140 4.340 0.000 0.000 0.276 990 R C 0.777 177.050 176.300 -0.045 0.000 1.116 990 R CA 0.910 57.013 56.100 0.005 0.000 0.745 990 R CB -2.339 27.974 30.300 0.023 0.000 1.185 990 R HN 0.341 nan 8.270 nan 0.000 0.454 991 E N -0.120 120.023 120.200 -0.096 0.000 2.051 991 E HA 0.014 4.365 4.350 0.000 0.000 0.189 991 E C -1.241 175.265 176.600 -0.156 0.000 0.979 991 E CA 0.382 56.715 56.400 -0.112 0.000 0.803 991 E CB -0.336 29.295 29.700 -0.115 0.000 0.761 991 E HN 0.394 nan 8.360 nan 0.000 0.451 992 P HA 0.018 nan 4.420 nan 0.000 0.269 992 P C -0.860 176.355 177.300 -0.142 0.000 1.209 992 P CA 0.570 63.487 63.100 -0.304 0.000 0.776 992 P CB 0.660 31.940 31.700 -0.700 0.000 0.876 993 K N 2.351 122.707 120.400 -0.074 0.000 2.307 993 K HA 0.352 4.672 4.320 0.000 0.000 0.263 993 K C -0.100 176.534 176.600 0.057 0.000 0.973 993 K CA -0.598 55.690 56.287 0.001 0.000 0.846 993 K CB 1.590 34.088 32.500 -0.003 0.000 1.100 993 K HN 0.306 nan 8.250 nan 0.000 0.438 994 K N 2.422 122.896 120.400 0.124 0.000 2.244 994 K HA 0.229 4.549 4.320 0.000 0.000 0.260 994 K C -0.880 175.860 176.600 0.234 0.000 0.951 994 K CA -0.669 55.744 56.287 0.210 0.000 0.826 994 K CB 2.015 34.733 32.500 0.363 0.000 1.108 994 K HN 0.419 nan 8.250 nan 0.000 0.433 995 Q N 3.099 123.009 119.800 0.185 0.000 2.321 995 Q HA 0.331 4.671 4.340 0.000 0.000 0.270 995 Q C -1.641 174.463 176.000 0.173 0.000 1.032 995 Q CA -0.691 55.229 55.803 0.196 0.000 0.784 995 Q CB 1.059 29.856 28.738 0.099 0.000 1.264 995 Q HN 0.518 nan 8.270 nan 0.000 0.448 996 Y N 0.847 121.193 120.300 0.078 0.000 2.630 996 Y HA 0.710 5.260 4.550 0.000 0.000 0.337 996 Y C -0.618 175.355 175.900 0.122 0.000 1.051 996 Y CA -0.875 57.282 58.100 0.095 0.000 1.121 996 Y CB 2.106 40.623 38.460 0.095 0.000 1.299 996 Y HN 0.429 nan 8.280 nan 0.000 0.498 997 V N 0.999 121.115 119.914 0.336 0.000 2.789 997 V HA 0.968 5.088 4.120 0.000 0.000 0.311 997 V C -1.335 175.014 176.094 0.424 0.000 1.073 997 V CA -0.482 61.991 62.300 0.289 0.000 0.921 997 V CB 1.481 33.413 31.823 0.182 0.000 1.009 997 V HN 0.983 nan 8.190 nan 0.000 0.426 998 A N 6.004 129.030 122.820 0.344 0.000 2.610 998 A HA 0.889 5.209 4.320 0.000 0.000 0.291 998 A C -1.172 176.498 177.584 0.143 0.000 1.086 998 A CA -0.892 51.308 52.037 0.271 0.000 0.677 998 A CB 1.870 20.964 19.000 0.157 0.000 1.278 998 A HN 0.785 nan 8.150 nan 0.000 0.414 999 R N 0.186 120.673 120.500 -0.021 0.000 2.437 999 R HA 0.609 4.949 4.340 0.000 0.000 0.310 999 R C -0.514 175.780 176.300 -0.010 0.000 0.955 999 R CA -0.553 55.534 56.100 -0.022 0.000 0.851 999 R CB 1.897 32.150 30.300 -0.078 0.000 1.161 999 R HN 0.851 nan 8.270 nan 0.000 0.446 1000 V N -0.721 119.216 119.914 0.039 0.000 3.158 1000 V HA 0.592 4.712 4.120 0.000 0.000 0.315 1000 V C -0.456 175.748 176.094 0.184 0.000 1.148 1000 V CA -1.186 61.181 62.300 0.111 0.000 1.042 1000 V CB 2.187 34.082 31.823 0.119 0.000 1.101 1000 V HN 0.834 nan 8.190 nan 0.000 0.448 1001 W N 2.135 123.480 121.300 0.075 0.000 2.287 1001 W HA 0.570 5.230 4.660 0.000 0.000 0.313 1001 W C 0.400 177.032 176.519 0.188 0.000 1.267 1001 W CA 1.028 58.427 57.345 0.090 0.000 1.201 1001 W CB 0.451 29.946 29.460 0.058 0.000 1.196 1001 W HN 1.527 nan 8.180 nan 0.000 0.536 1002 G N 4.101 112.561 108.800 -0.567 0.000 2.725 1002 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 1002 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 1002 G C -1.424 173.480 174.900 0.008 0.000 1.357 1002 G CA -0.632 44.238 45.100 -0.382 0.000 0.866 1002 G HN 0.914 nan 8.290 nan 0.000 0.548 1003 H N 1.278 120.310 119.070 -0.063 0.000 2.685 1003 H HA 0.416 4.972 4.556 0.000 0.000 0.307 1003 H C -2.025 173.217 175.328 -0.142 0.000 1.017 1003 H CA -1.472 54.591 56.048 0.025 0.000 1.237 1003 H CB 1.762 31.599 29.762 0.126 0.000 1.409 1003 H HN 0.467 nan 8.280 nan 0.000 0.488 1004 P HA 0.010 nan 4.420 nan 0.000 0.271 1004 P C -0.425 176.955 177.300 0.133 0.000 1.216 1004 P CA -0.172 62.688 63.100 -0.400 0.000 0.776 1004 P CB 1.639 33.030 31.700 -0.516 0.000 0.881 1005 S N 2.675 118.485 115.700 0.184 0.000 2.614 1005 S HA 0.542 5.012 4.470 0.000 0.000 0.288 1005 S C -2.329 172.389 174.600 0.197 0.000 1.137 1005 S CA -1.218 57.094 58.200 0.187 0.000 0.992 1005 S CB 0.493 63.767 63.200 0.122 0.000 1.026 1005 S HN 0.352 nan 8.310 nan 0.000 0.486 1006 P HA 0.288 nan 4.420 nan 0.000 0.271 1006 P C 0.697 178.142 177.300 0.242 0.000 1.244 1006 P CA -0.392 62.804 63.100 0.161 0.000 0.793 1006 P CB 0.434 32.189 31.700 0.093 0.000 0.984 1007 A N -0.232 122.712 122.820 0.206 0.000 2.066 1007 A HA -0.059 4.261 4.320 0.000 0.000 0.218 1007 A C 1.029 178.691 177.584 0.130 0.000 1.157 1007 A CA 1.054 53.242 52.037 0.251 0.000 0.670 1007 A CB -0.437 18.712 19.000 0.250 0.000 0.804 1007 A HN 0.763 nan 8.150 nan 0.000 0.453 1008 E N -2.168 118.013 120.200 -0.031 0.000 2.314 1008 E HA 0.534 4.884 4.350 0.000 0.000 0.272 1008 E C -0.344 175.925 176.600 -0.552 0.000 0.884 1008 E CA -0.127 56.086 56.400 -0.311 0.000 0.753 1008 E CB 1.808 31.409 29.700 -0.165 0.000 1.213 1008 E HN 0.351 nan 8.360 nan 0.000 0.432 1009 G N 1.647 109.797 108.800 -1.083 0.000 2.341 1009 G HA2 0.417 4.378 3.960 0.000 0.000 0.299 1009 G HA3 0.417 4.378 3.960 0.000 0.000 0.299 1009 G C -2.201 172.350 174.900 -0.582 0.000 1.274 1009 G CA -0.687 43.974 45.100 -0.732 0.000 0.853 1009 G HN 0.488 nan 8.290 nan 0.000 0.493 1010 L N -0.165 120.974 121.223 -0.141 0.000 2.401 1010 L HA 0.852 5.193 4.340 0.000 0.000 0.266 1010 L C -0.968 175.968 176.870 0.110 0.000 0.991 1010 L CA -0.800 54.051 54.840 0.018 0.000 0.818 1010 L CB 2.334 44.385 42.059 -0.013 0.000 1.321 1010 L HN 0.494 nan 8.230 nan 0.000 0.413 1011 V N 3.385 123.344 119.914 0.075 0.000 2.384 1011 V HA 0.463 4.584 4.120 0.000 0.000 0.287 1011 V C -1.085 174.851 176.094 -0.263 0.000 1.020 1011 V CA -0.398 61.828 62.300 -0.123 0.000 0.850 1011 V CB 1.467 33.121 31.823 -0.280 0.000 0.987 1011 V HN 0.737 nan 8.190 nan 0.000 0.436 1012 D N 5.386 125.666 120.400 -0.201 0.000 2.404 1012 D HA 0.506 5.146 4.640 0.000 0.000 0.267 1012 D C -1.010 175.216 176.300 -0.123 0.000 1.194 1012 D CA -0.048 53.879 54.000 -0.122 0.000 0.910 1012 D CB 0.606 41.392 40.800 -0.023 0.000 1.090 1012 D HN 0.396 nan 8.370 nan 0.000 0.511 1013 L N 4.075 125.198 121.223 -0.167 0.000 2.438 1013 L HA 0.519 4.859 4.340 0.000 0.000 0.270 1013 L C -2.312 174.525 176.870 -0.056 0.000 0.972 1013 L CA -1.962 52.793 54.840 -0.142 0.000 0.831 1013 L CB 2.802 44.795 42.059 -0.110 0.000 1.273 1013 L HN 0.110 nan 8.230 nan 0.000 0.405 1014 P HA 0.260 nan 4.420 nan 0.000 0.276 1014 P C -1.208 175.999 177.300 -0.155 0.000 1.230 1014 P CA -0.059 62.926 63.100 -0.192 0.000 0.776 1014 P CB 1.234 32.765 31.700 -0.280 0.000 0.888 1015 L N 3.361 124.526 121.223 -0.096 0.000 2.333 1015 L HA 0.722 5.063 4.340 0.000 0.000 0.263 1015 L C -0.004 176.816 176.870 -0.084 0.000 1.014 1015 L CA -1.069 53.714 54.840 -0.095 0.000 0.820 1015 L CB 1.944 43.931 42.059 -0.119 0.000 1.352 1015 L HN 0.293 nan 8.230 nan 0.000 0.421 1016 I N -0.033 120.490 120.570 -0.077 0.000 2.947 1016 I HA 0.320 4.491 4.170 0.000 0.000 0.301 1016 I C -0.900 175.175 176.117 -0.070 0.000 1.453 1016 I CA -0.573 60.686 61.300 -0.069 0.000 0.984 1016 I CB 1.873 39.843 38.000 -0.051 0.000 1.333 1016 I HN 0.746 nan 8.210 nan 0.000 0.475 1017 C N 3.786 123.039 119.300 -0.078 0.000 2.662 1017 C HA 0.273 4.733 4.460 0.000 0.000 0.420 1017 C C 0.460 175.415 174.990 -0.059 0.000 1.314 1017 C CA -0.115 58.852 59.018 -0.085 0.000 1.963 1017 C CB -0.484 27.198 27.740 -0.097 0.000 2.686 1017 C HN 0.750 nan 8.230 nan 0.000 0.609 1018 D N 4.335 124.702 120.400 -0.054 0.000 2.767 1018 D HA 0.139 4.779 4.640 0.000 0.000 0.241 1018 D C 1.425 177.692 176.300 -0.056 0.000 1.187 1018 D CA 0.426 54.402 54.000 -0.040 0.000 0.999 1018 D CB -0.185 40.600 40.800 -0.023 0.000 1.042 1018 D HN 0.880 nan 8.370 nan 0.000 0.510 1019 W N 2.287 123.555 121.300 -0.053 0.000 2.262 1019 W HA -0.331 4.330 4.660 0.000 0.000 0.349 1019 W C -0.766 175.720 176.519 -0.055 0.000 1.437 1019 W CA 2.187 59.500 57.345 -0.054 0.000 1.392 1019 W CB -2.733 26.703 29.460 -0.041 0.000 1.078 1019 W HN 0.485 nan 8.180 nan 0.000 0.470 1020 P HA -0.095 nan 4.420 nan 0.000 0.221 1020 P C 0.589 177.854 177.300 -0.058 0.000 1.145 1020 P CA 1.713 64.787 63.100 -0.044 0.000 0.795 1020 P CB -0.330 31.350 31.700 -0.033 0.000 0.775 1021 N N -0.780 117.875 118.700 -0.075 0.000 2.714 1021 N HA 0.186 4.926 4.740 0.000 0.000 0.298 1021 N C 1.150 176.565 175.510 -0.158 0.000 1.298 1021 N CA 0.513 53.498 53.050 -0.108 0.000 1.007 1021 N CB -0.258 38.163 38.487 -0.110 0.000 1.318 1021 N HN 0.006 nan 8.380 nan 0.000 0.516 1022 R N 1.027 121.451 120.500 -0.127 0.000 3.835 1022 R HA -0.247 4.093 4.340 0.000 0.000 0.455 1022 R C -1.508 174.685 176.300 -0.178 0.000 0.241 1022 R CA 1.654 57.670 56.100 -0.139 0.000 1.439 1022 R CB -2.968 27.243 30.300 -0.148 0.000 0.987 1022 R HN 0.295 nan 8.270 nan 0.000 0.570 1023 P HA 0.099 nan 4.420 nan 0.000 0.229 1023 P C -0.263 176.885 177.300 -0.253 0.000 1.160 1023 P CA 0.870 63.839 63.100 -0.219 0.000 0.777 1023 P CB 0.001 31.630 31.700 -0.119 0.000 0.814 1024 K N 0.713 120.907 120.400 -0.344 0.000 2.559 1024 K HA -0.014 4.306 4.320 0.000 0.000 0.279 1024 K C 0.621 177.218 176.600 -0.004 0.000 0.967 1024 K CA 0.549 56.739 56.287 -0.162 0.000 1.000 1024 K CB 0.118 32.453 32.500 -0.276 0.000 0.890 1024 K HN 0.140 nan 8.250 nan 0.000 0.501 1025 Q N 1.734 121.658 119.800 0.205 0.000 2.418 1025 Q HA 0.463 4.803 4.340 0.000 0.000 0.276 1025 Q C -0.628 175.428 176.000 0.093 0.000 1.081 1025 Q CA -0.726 55.114 55.803 0.061 0.000 0.864 1025 Q CB 2.244 30.973 28.738 -0.015 0.000 1.384 1025 Q HN 0.660 nan 8.270 nan 0.000 0.467 1026 K N -2.352 118.054 120.400 0.009 0.000 2.575 1026 K HA 0.540 4.860 4.320 0.000 0.000 0.279 1026 K C -1.113 175.472 176.600 -0.025 0.000 0.969 1026 K CA -0.834 55.459 56.287 0.011 0.000 0.868 1026 K CB 0.856 33.372 32.500 0.027 0.000 1.457 1026 K HN 0.199 nan 8.250 nan 0.000 0.426 1027 V N 0.971 120.874 119.914 -0.017 0.000 2.555 1027 V HA 0.242 4.362 4.120 0.000 0.000 0.286 1027 V C -0.432 175.641 176.094 -0.035 0.000 1.044 1027 V CA -0.321 61.949 62.300 -0.050 0.000 1.026 1027 V CB 0.783 32.592 31.823 -0.023 0.000 0.981 1027 V HN 0.830 nan 8.190 nan 0.000 0.480 1028 C N 5.679 124.923 119.300 -0.092 0.000 2.789 1028 C HA 0.460 4.921 4.460 0.000 0.000 0.367 1028 C C 0.613 175.571 174.990 -0.053 0.000 1.062 1028 C CA -0.716 58.291 59.018 -0.018 0.000 1.297 1028 C CB -0.028 27.707 27.740 -0.009 0.000 1.794 1028 C HN 0.908 nan 8.230 nan 0.000 0.474 1029 Y N 1.770 122.075 120.300 0.009 0.000 2.571 1029 Y HA -0.011 4.539 4.550 0.000 0.000 0.294 1029 Y C 2.135 178.038 175.900 0.006 0.000 1.141 1029 Y CA 1.610 59.715 58.100 0.009 0.000 1.308 1029 Y CB 0.088 38.553 38.460 0.008 0.000 1.002 1029 Y HN 0.818 nan 8.280 nan 0.000 0.551 1030 E N -0.051 120.228 120.200 0.131 0.000 2.102 1030 E HA -0.081 4.269 4.350 0.000 0.000 0.190 1030 E C 1.596 178.220 176.600 0.040 0.000 0.971 1030 E CA 1.654 58.100 56.400 0.077 0.000 0.821 1030 E CB 0.070 29.805 29.700 0.059 0.000 0.777 1030 E HN 0.263 nan 8.360 nan 0.000 0.460 1031 T N -3.065 111.501 114.554 0.020 0.000 3.209 1031 T HA 0.431 4.781 4.350 0.000 0.000 0.295 1031 T C 0.595 175.284 174.700 -0.019 0.000 0.977 1031 T CA -0.135 61.966 62.100 0.001 0.000 0.922 1031 T CB 0.432 69.299 68.868 -0.002 0.000 1.152 1031 T HN 0.144 nan 8.240 nan 0.000 0.527 1032 G N 1.330 110.109 108.800 -0.035 0.000 2.476 1032 G HA2 0.520 4.480 3.960 0.000 0.000 0.269 1032 G HA3 0.520 4.480 3.960 0.000 0.000 0.269 1032 G C -0.664 174.202 174.900 -0.057 0.000 1.195 1032 G CA -0.876 44.186 45.100 -0.063 0.000 0.843 1032 G HN 0.425 nan 8.290 nan 0.000 0.545 1033 K N 2.807 123.175 120.400 -0.054 0.000 2.258 1033 K HA 0.243 4.563 4.320 0.000 0.000 0.284 1033 K C -2.253 174.324 176.600 -0.038 0.000 1.051 1033 K CA -1.515 54.749 56.287 -0.038 0.000 0.923 1033 K CB 1.573 34.052 32.500 -0.034 0.000 1.046 1033 K HN 0.335 nan 8.250 nan 0.000 0.474 1034 P HA -0.103 nan 4.420 nan 0.000 0.260 1034 P C -1.140 176.167 177.300 0.011 0.000 1.172 1034 P CA 0.261 63.353 63.100 -0.012 0.000 0.760 1034 P CB 0.651 32.353 31.700 0.004 0.000 0.773 1035 A N 3.809 126.656 122.820 0.045 0.000 2.393 1035 A HA 0.583 4.903 4.320 0.000 0.000 0.306 1035 A C -0.898 176.807 177.584 0.201 0.000 1.050 1035 A CA -0.527 51.574 52.037 0.106 0.000 0.724 1035 A CB 1.506 20.552 19.000 0.077 0.000 1.248 1035 A HN 0.436 nan 8.150 nan 0.000 0.424 1036 Q N 0.520 120.423 119.800 0.173 0.000 2.337 1036 Q HA 0.689 5.029 4.340 0.000 0.000 0.270 1036 Q C -0.974 175.129 176.000 0.172 0.000 1.043 1036 Q CA -0.159 55.728 55.803 0.141 0.000 0.794 1036 Q CB 2.336 31.117 28.738 0.072 0.000 1.281 1036 Q HN 0.589 nan 8.270 nan 0.000 0.446 1037 T N 1.764 116.425 114.554 0.178 0.000 2.840 1037 T HA 0.387 4.737 4.350 0.000 0.000 0.287 1037 T C -0.774 174.025 174.700 0.165 0.000 0.991 1037 T CA -0.729 61.491 62.100 0.200 0.000 0.964 1037 T CB 1.041 70.116 68.868 0.345 0.000 0.954 1037 T HN 0.404 nan 8.240 nan 0.000 0.438 1038 E N 2.145 122.423 120.200 0.130 0.000 2.266 1038 E HA 0.521 4.871 4.350 0.000 0.000 0.277 1038 E C -1.135 175.564 176.600 0.164 0.000 1.018 1038 E CA -0.729 55.722 56.400 0.085 0.000 0.840 1038 E CB 1.072 30.795 29.700 0.039 0.000 1.082 1038 E HN 0.680 nan 8.360 nan 0.000 0.395 1039 Y N -0.302 120.016 120.300 0.031 0.000 2.534 1039 Y HA 0.586 5.137 4.550 0.000 0.000 0.345 1039 Y C -1.173 174.734 175.900 0.013 0.000 1.031 1039 Y CA -1.127 56.990 58.100 0.028 0.000 1.022 1039 Y CB 1.556 40.034 38.460 0.030 0.000 1.292 1039 Y HN 0.379 nan 8.280 nan 0.000 0.459 1040 E N 2.711 123.022 120.200 0.185 0.000 2.274 1040 E HA 0.484 4.834 4.350 0.000 0.000 0.269 1040 E C -1.866 174.780 176.600 0.076 0.000 0.891 1040 E CA -0.874 55.568 56.400 0.070 0.000 0.784 1040 E CB 2.497 32.200 29.700 0.006 0.000 1.225 1040 E HN 0.731 nan 8.360 nan 0.000 0.412 1041 V N 5.113 125.039 119.914 0.020 0.000 2.439 1041 V HA 0.031 4.152 4.120 0.000 0.000 0.271 1041 V C 1.246 177.229 176.094 -0.184 0.000 1.040 1041 V CA 0.056 62.244 62.300 -0.186 0.000 1.002 1041 V CB 0.895 32.413 31.823 -0.509 0.000 1.000 1041 V HN 0.649 nan 8.190 nan 0.000 0.477 1042 V N 1.402 121.225 119.914 -0.151 0.000 3.660 1042 V HA 0.438 4.558 4.120 0.000 0.000 0.276 1042 V C 0.449 176.475 176.094 -0.114 0.000 1.317 1042 V CA 0.424 62.669 62.300 -0.092 0.000 1.097 1042 V CB -0.232 31.569 31.823 -0.036 0.000 0.863 1042 V HN 0.893 nan 8.190 nan 0.000 0.438 1043 E N -0.330 119.734 120.200 -0.226 0.000 2.481 1043 E HA 0.368 4.718 4.350 0.000 0.000 0.301 1043 E C -2.158 174.259 176.600 -0.306 0.000 0.948 1043 E CA -0.611 55.684 56.400 -0.174 0.000 0.804 1043 E CB 1.652 31.309 29.700 -0.071 0.000 1.265 1043 E HN 0.367 nan 8.360 nan 0.000 0.406 1044 Y N 1.962 122.150 120.300 -0.187 0.000 2.593 1044 Y HA 0.506 5.056 4.550 0.000 0.000 0.331 1044 Y C 0.554 176.325 175.900 -0.214 0.000 0.986 1044 Y CA -0.513 57.340 58.100 -0.412 0.000 1.262 1044 Y CB 1.442 39.507 38.460 -0.659 0.000 1.098 1044 Y HN 0.557 nan 8.280 nan 0.000 0.506 1045 A N 1.606 124.474 122.820 0.080 0.000 2.386 1045 A HA 0.511 4.831 4.320 0.000 0.000 0.248 1045 A C 1.307 179.024 177.584 0.222 0.000 1.082 1045 A CA 0.227 52.339 52.037 0.125 0.000 0.789 1045 A CB 0.375 19.429 19.000 0.090 0.000 1.025 1045 A HN 0.897 nan 8.150 nan 0.000 0.490 1046 A N 0.721 123.615 122.820 0.124 0.000 2.209 1046 A HA 0.038 4.358 4.320 0.000 0.000 0.212 1046 A C 1.010 178.613 177.584 0.033 0.000 1.158 1046 A CA 1.286 53.381 52.037 0.097 0.000 0.742 1046 A CB -0.387 18.644 19.000 0.052 0.000 0.790 1046 A HN 0.830 nan 8.150 nan 0.000 0.472 1047 D N -1.214 119.200 120.400 0.024 0.000 2.434 1047 D HA 0.007 4.647 4.640 0.000 0.000 0.232 1047 D C 0.233 176.451 176.300 -0.137 0.000 1.166 1047 D CA -0.274 53.703 54.000 -0.037 0.000 0.830 1047 D CB -1.111 39.685 40.800 -0.007 0.000 0.960 1047 D HN 0.183 nan 8.370 nan 0.000 0.497 1048 N N 0.007 118.577 118.700 -0.216 0.000 2.740 1048 N HA -0.198 4.542 4.740 0.000 0.000 0.248 1048 N C -1.081 174.173 175.510 -0.426 0.000 1.062 1048 N CA 1.418 54.148 53.050 -0.534 0.000 0.704 1048 N CB -1.438 36.673 38.487 -0.626 0.000 0.968 1048 N HN 0.638 nan 8.380 nan 0.000 0.547 1049 T N -3.435 111.088 114.554 -0.052 0.000 2.841 1049 T HA 0.913 5.264 4.350 0.000 0.000 0.296 1049 T C -0.722 174.069 174.700 0.151 0.000 1.166 1049 T CA -0.267 61.847 62.100 0.022 0.000 1.007 1049 T CB 2.131 71.008 68.868 0.016 0.000 1.253 1049 T HN 0.730 nan 8.240 nan 0.000 0.511 1050 A N 0.928 123.779 122.820 0.052 0.000 2.594 1050 A HA 0.808 5.128 4.320 0.000 0.000 0.295 1050 A C -0.785 176.759 177.584 -0.066 0.000 1.071 1050 A CA -1.010 50.987 52.037 -0.066 0.000 0.685 1050 A CB 1.688 20.559 19.000 -0.215 0.000 1.285 1050 A HN 0.993 nan 8.150 nan 0.000 0.405 1051 R N 1.336 121.783 120.500 -0.089 0.000 2.229 1051 R HA 0.613 4.953 4.340 0.000 0.000 0.328 1051 R C -1.480 174.794 176.300 -0.044 0.000 1.009 1051 R CA -0.143 55.949 56.100 -0.014 0.000 0.864 1051 R CB 0.865 31.175 30.300 0.016 0.000 1.085 1051 R HN 0.513 nan 8.270 nan 0.000 0.453 1052 V N 5.020 124.946 119.914 0.020 0.000 2.604 1052 V HA 0.335 4.455 4.120 0.000 0.000 0.305 1052 V C -0.379 175.775 176.094 0.100 0.000 1.043 1052 V CA -0.898 61.423 62.300 0.035 0.000 0.888 1052 V CB 2.112 33.951 31.823 0.027 0.000 0.995 1052 V HN 0.478 nan 8.190 nan 0.000 0.429 1053 V N 6.062 126.037 119.914 0.102 0.000 2.407 1053 V HA 0.473 4.593 4.120 0.000 0.000 0.278 1053 V C -0.179 176.008 176.094 0.154 0.000 1.037 1053 V CA -0.256 62.119 62.300 0.124 0.000 0.900 1053 V CB 1.283 33.158 31.823 0.086 0.000 0.983 1053 V HN 0.601 nan 8.190 nan 0.000 0.459 1054 L N 5.450 126.784 121.223 0.184 0.000 2.346 1054 L HA 0.638 4.979 4.340 0.000 0.000 0.274 1054 L C -0.159 176.820 176.870 0.182 0.000 1.007 1054 L CA -0.679 54.267 54.840 0.177 0.000 0.818 1054 L CB 2.034 44.175 42.059 0.136 0.000 1.284 1054 L HN 0.507 nan 8.230 nan 0.000 0.424 1055 K N 3.572 124.059 120.400 0.145 0.000 2.626 1055 K HA 0.307 4.628 4.320 0.000 0.000 0.223 1055 K C -2.606 174.058 176.600 0.107 0.000 0.992 1055 K CA -1.501 54.868 56.287 0.136 0.000 1.024 1055 K CB 1.524 34.086 32.500 0.103 0.000 1.225 1055 K HN 0.238 nan 8.250 nan 0.000 0.498 1056 P HA 0.060 nan 4.420 nan 0.000 0.275 1056 P C 0.532 177.883 177.300 0.085 0.000 1.276 1056 P CA -0.320 62.814 63.100 0.056 0.000 0.782 1056 P CB 0.687 32.368 31.700 -0.032 0.000 0.851 1057 I N 2.313 122.931 120.570 0.080 0.000 2.162 1057 I HA -0.067 4.103 4.170 0.000 0.000 0.238 1057 I C 1.711 177.874 176.117 0.077 0.000 1.076 1057 I CA 1.470 62.814 61.300 0.072 0.000 1.353 1057 I CB -1.871 36.165 38.000 0.060 0.000 1.063 1057 I HN 0.311 nan 8.210 nan 0.000 0.408 1058 T N -0.601 113.994 114.554 0.069 0.000 2.788 1058 T HA 0.507 4.858 4.350 0.000 0.000 0.280 1058 T C 0.722 175.459 174.700 0.061 0.000 0.984 1058 T CA -0.216 61.921 62.100 0.062 0.000 0.972 1058 T CB 1.442 70.336 68.868 0.042 0.000 1.039 1058 T HN 0.360 nan 8.240 nan 0.000 0.530 1059 G N 0.315 109.147 108.800 0.054 0.000 4.828 1059 G HA2 0.407 4.367 3.960 0.000 0.000 0.294 1059 G HA3 0.407 4.367 3.960 0.000 0.000 0.294 1059 G C -0.089 174.803 174.900 -0.012 0.000 1.288 1059 G CA -0.745 44.381 45.100 0.044 0.000 0.987 1059 G HN 0.447 nan 8.290 nan 0.000 0.587 1060 R N 0.533 121.005 120.500 -0.047 0.000 2.594 1060 R HA 0.388 4.729 4.340 0.000 0.000 0.272 1060 R C 0.934 177.177 176.300 -0.095 0.000 1.074 1060 R CA -0.211 55.842 56.100 -0.079 0.000 1.105 1060 R CB 0.670 30.909 30.300 -0.102 0.000 1.008 1060 R HN 0.198 nan 8.270 nan 0.000 0.472 1061 S N 1.780 117.415 115.700 -0.107 0.000 2.563 1061 S HA -0.067 4.403 4.470 0.000 0.000 0.294 1061 S C 0.064 174.621 174.600 -0.072 0.000 1.279 1061 S CA 0.480 58.605 58.200 -0.125 0.000 1.069 1061 S CB -0.272 62.782 63.200 -0.243 0.000 0.828 1061 S HN 0.838 nan 8.310 nan 0.000 0.497 1062 H N 0.707 119.737 119.070 -0.066 0.000 3.141 1062 H HA -0.262 4.294 4.556 0.000 0.000 0.260 1062 H C 1.462 176.652 175.328 -0.229 0.000 1.132 1062 H CA 0.955 56.957 56.048 -0.077 0.000 1.171 1062 H CB -1.097 28.678 29.762 0.021 0.000 1.274 1062 H HN 0.822 nan 8.280 nan 0.000 0.329 1063 Q N 1.359 121.066 119.800 -0.155 0.000 2.012 1063 Q HA -0.225 4.116 4.340 0.000 0.000 0.211 1063 Q C 2.172 177.925 176.000 -0.411 0.000 1.009 1063 Q CA 2.445 58.020 55.803 -0.380 0.000 0.866 1063 Q CB -0.123 28.422 28.738 -0.321 0.000 0.945 1063 Q HN 0.721 nan 8.270 nan 0.000 0.414 1064 L N -0.253 120.815 121.223 -0.258 0.000 2.042 1064 L HA -0.214 4.126 4.340 0.000 0.000 0.210 1064 L C 2.757 179.547 176.870 -0.134 0.000 1.076 1064 L CA 1.695 56.432 54.840 -0.172 0.000 0.749 1064 L CB -0.489 41.439 42.059 -0.219 0.000 0.893 1064 L HN 0.262 nan 8.230 nan 0.000 0.432 1065 R N -0.569 119.832 120.500 -0.164 0.000 2.075 1065 R HA -0.096 4.244 4.340 0.000 0.000 0.232 1065 R C 2.228 178.327 176.300 -0.335 0.000 1.126 1065 R CA 1.086 57.082 56.100 -0.173 0.000 0.963 1065 R CB -0.454 29.779 30.300 -0.110 0.000 0.858 1065 R HN 0.170 nan 8.270 nan 0.000 0.435 1066 V N 0.362 119.996 119.914 -0.466 0.000 2.453 1066 V HA -0.139 3.981 4.120 0.000 0.000 0.247 1066 V C 1.274 177.293 176.094 -0.125 0.000 1.048 1066 V CA 1.200 63.221 62.300 -0.464 0.000 1.049 1066 V CB -0.557 31.007 31.823 -0.431 0.000 0.672 1066 V HN 0.330 nan 8.190 nan 0.000 0.457 1070 A N 0.478 123.292 122.820 -0.011 0.000 2.024 1070 A HA -0.041 4.279 4.320 0.000 0.000 0.220 1070 A C 2.024 179.597 177.584 -0.017 0.000 1.164 1070 A CA 2.076 54.112 52.037 -0.001 0.000 0.643 1070 A CB -0.727 18.286 19.000 0.022 0.000 0.806 1070 A HN 0.454 nan 8.150 nan 0.000 0.451 1071 L N -1.806 119.402 121.223 -0.025 0.000 2.395 1071 L HA 0.094 4.435 4.340 0.000 0.000 0.218 1071 L C 1.668 178.442 176.870 -0.161 0.000 1.130 1071 L CA 0.802 55.630 54.840 -0.020 0.000 0.826 1071 L CB -0.070 42.003 42.059 0.024 0.000 0.941 1071 L HN 0.626 nan 8.230 nan 0.000 0.451 1072 G N -0.603 108.070 108.800 -0.211 0.000 2.134 1072 G HA2 -0.216 3.745 3.960 0.000 0.000 0.209 1072 G HA3 -0.216 3.745 3.960 0.000 0.000 0.209 1072 G C 0.046 174.618 174.900 -0.546 0.000 0.993 1072 G CA -0.317 44.573 45.100 -0.350 0.000 0.669 1072 G HN 0.487 nan 8.290 nan 0.000 0.519 1073 H N 0.097 119.230 119.070 0.106 0.000 2.380 1073 H HA 0.311 4.867 4.556 0.000 0.000 0.231 1073 H C -2.704 172.694 175.328 0.116 0.000 1.415 1073 H CA -1.549 54.595 56.048 0.161 0.000 1.433 1073 H CB 1.120 30.925 29.762 0.072 0.000 1.544 1073 H HN 0.219 nan 8.280 nan 0.000 0.503 1074 P HA 0.005 nan 4.420 nan 0.000 0.268 1074 P C 0.815 178.192 177.300 0.129 0.000 1.208 1074 P CA -0.019 63.144 63.100 0.105 0.000 0.777 1074 P CB 1.113 32.842 31.700 0.049 0.000 0.875 1075 I N 2.232 122.848 120.570 0.077 0.000 2.648 1075 I HA 0.006 4.176 4.170 0.000 0.000 0.284 1075 I C 0.865 176.998 176.117 0.028 0.000 1.153 1075 I CA -0.236 61.090 61.300 0.044 0.000 1.426 1075 I CB -0.044 37.963 38.000 0.011 0.000 1.381 1075 I HN 0.136 nan 8.210 nan 0.000 0.571 1076 L N 5.713 126.941 121.223 0.008 0.000 2.490 1076 L HA 0.085 4.425 4.340 0.000 0.000 0.274 1076 L C 1.390 178.224 176.870 -0.060 0.000 1.201 1076 L CA 0.500 55.339 54.840 -0.002 0.000 0.869 1076 L CB -0.006 42.041 42.059 -0.019 0.000 1.123 1076 L HN 1.047 nan 8.230 nan 0.000 0.484 1077 G N 1.580 110.351 108.800 -0.047 0.000 2.162 1077 G HA2 -0.273 3.688 3.960 0.000 0.000 0.260 1077 G HA3 -0.273 3.688 3.960 0.000 0.000 0.260 1077 G C 0.237 175.083 174.900 -0.090 0.000 0.976 1077 G CA 0.148 45.204 45.100 -0.072 0.000 0.655 1077 G HN 0.750 nan 8.290 nan 0.000 0.533 1078 D N 0.370 120.730 120.400 -0.066 0.000 2.348 1078 D HA 0.235 4.875 4.640 0.000 0.000 0.259 1078 D C 1.746 177.979 176.300 -0.111 0.000 1.296 1078 D CA -0.330 53.627 54.000 -0.071 0.000 0.931 1078 D CB 0.179 41.000 40.800 0.034 0.000 1.067 1078 D HN 0.455 nan 8.370 nan 0.000 0.503 1079 R N 2.649 123.014 120.500 -0.225 0.000 2.285 1079 R HA -0.064 4.276 4.340 0.000 0.000 0.213 1079 R C 0.895 177.100 176.300 -0.157 0.000 1.068 1079 R CA 0.669 56.633 56.100 -0.228 0.000 1.004 1079 R CB 0.208 30.323 30.300 -0.308 0.000 0.873 1079 R HN 0.409 nan 8.270 nan 0.000 0.467 1080 F N -1.964 117.815 119.950 -0.284 0.000 2.453 1080 F HA 0.113 4.640 4.527 0.000 0.000 0.284 1080 F C 1.216 176.606 175.800 -0.684 0.000 1.065 1080 F CA 0.205 57.863 58.000 -0.571 0.000 1.411 1080 F CB -0.277 38.166 39.000 -0.928 0.000 1.131 1080 F HN -0.101 nan 8.300 nan 0.000 0.582 1081 Y N -0.784 119.590 120.300 0.123 0.000 2.430 1081 Y HA 0.579 5.129 4.550 0.000 0.000 0.248 1081 Y C 1.045 176.934 175.900 -0.018 0.000 1.108 1081 Y CA -0.247 57.878 58.100 0.042 0.000 1.264 1081 Y CB -0.239 38.243 38.460 0.036 0.000 1.172 1081 Y HN -0.143 nan 8.280 nan 0.000 0.520 1082 A N 1.143 124.005 122.820 0.069 0.000 2.354 1082 A HA 0.475 4.795 4.320 0.000 0.000 0.269 1082 A C 0.620 178.149 177.584 -0.091 0.000 1.109 1082 A CA -0.349 51.674 52.037 -0.023 0.000 0.800 1082 A CB 0.059 19.036 19.000 -0.038 0.000 1.045 1082 A HN 0.304 nan 8.150 nan 0.000 0.489 1083 S N 2.310 117.902 115.700 -0.181 0.000 2.587 1083 S HA 0.213 4.683 4.470 0.000 0.000 0.260 1083 S C -1.892 172.589 174.600 -0.198 0.000 1.353 1083 S CA -0.439 57.635 58.200 -0.210 0.000 0.995 1083 S CB -0.028 62.971 63.200 -0.336 0.000 0.912 1083 S HN 0.465 nan 8.310 nan 0.000 0.568 1084 P HA -0.120 nan 4.420 nan 0.000 0.216 1084 P C 1.171 178.386 177.300 -0.141 0.000 1.153 1084 P CA 1.399 64.425 63.100 -0.123 0.000 0.858 1084 P CB -0.022 31.621 31.700 -0.096 0.000 0.789 1085 E N -0.428 119.644 120.200 -0.215 0.000 2.038 1085 E HA -0.159 4.191 4.350 0.000 0.000 0.195 1085 E C 2.155 178.653 176.600 -0.170 0.000 1.000 1085 E CA 1.768 58.044 56.400 -0.207 0.000 0.803 1085 E CB -1.311 28.172 29.700 -0.362 0.000 0.750 1085 E HN 0.153 nan 8.360 nan 0.000 0.448 1086 A N 0.654 123.285 122.820 -0.314 0.000 1.930 1086 A HA -0.141 4.179 4.320 0.000 0.000 0.217 1086 A C 2.134 179.692 177.584 -0.043 0.000 1.175 1086 A CA 1.379 53.354 52.037 -0.102 0.000 0.627 1086 A CB -0.370 18.528 19.000 -0.171 0.000 0.815 1086 A HN 0.069 nan 8.150 nan 0.000 0.443 1087 R N -0.062 120.385 120.500 -0.088 0.000 2.091 1087 R HA -0.047 4.293 4.340 0.000 0.000 0.238 1087 R C 1.334 177.606 176.300 -0.048 0.000 1.136 1087 R CA 1.028 57.087 56.100 -0.067 0.000 0.959 1087 R CB -0.440 29.812 30.300 -0.078 0.000 0.856 1087 R HN 0.515 nan 8.270 nan 0.000 0.437 1091 P HA 0.032 nan 4.420 nan 0.000 0.226 1091 P C 0.326 177.605 177.300 -0.034 0.000 1.153 1091 P CA 1.101 64.188 63.100 -0.023 0.000 0.777 1091 P CB 0.058 31.754 31.700 -0.008 0.000 0.794 1092 R N -2.186 118.288 120.500 -0.043 0.000 2.781 1092 R HA 0.562 4.902 4.340 0.000 0.000 0.269 1092 R C -1.192 175.059 176.300 -0.082 0.000 1.025 1092 R CA -1.292 54.778 56.100 -0.050 0.000 0.914 1092 R CB 0.153 30.448 30.300 -0.009 0.000 1.236 1092 R HN -0.240 nan 8.270 nan 0.000 0.465 1093 L N 1.612 122.785 121.223 -0.083 0.000 2.462 1093 L HA 0.209 4.549 4.340 0.000 0.000 0.272 1093 L C -0.609 176.182 176.870 -0.130 0.000 1.166 1093 L CA 0.237 55.018 54.840 -0.098 0.000 0.880 1093 L CB 0.371 42.382 42.059 -0.079 0.000 1.142 1093 L HN 0.608 nan 8.230 nan 0.000 0.473 1094 L N 6.999 128.055 121.223 -0.278 0.000 2.480 1094 L HA 0.270 4.610 4.340 0.000 0.000 0.243 1094 L C -0.605 176.009 176.870 -0.426 0.000 1.315 1094 L CA -0.144 54.256 54.840 -0.733 0.000 1.231 1094 L CB -0.272 41.187 42.059 -1.001 0.000 1.444 1094 L HN 0.519 nan 8.230 nan 0.000 0.409 1095 L N 0.807 122.072 121.223 0.070 0.000 2.410 1095 L HA 0.547 4.888 4.340 0.000 0.000 0.270 1095 L C -1.015 176.183 176.870 0.547 0.000 0.983 1095 L CA -0.225 54.813 54.840 0.331 0.000 0.822 1095 L CB 1.743 43.919 42.059 0.195 0.000 1.285 1095 L HN 0.183 nan 8.230 nan 0.000 0.409 1096 H N 4.102 123.449 119.070 0.461 0.000 2.856 1096 H HA 0.617 5.173 4.556 0.000 0.000 0.355 1096 H C -1.279 174.009 175.328 -0.067 0.000 1.079 1096 H CA -0.441 55.728 56.048 0.202 0.000 1.240 1096 H CB 2.177 31.964 29.762 0.042 0.000 1.701 1096 H HN 0.855 nan 8.280 nan 0.000 0.527 1097 A N 5.136 127.469 122.820 -0.812 0.000 2.666 1097 A HA 0.125 4.445 4.320 0.000 0.000 0.301 1097 A C 0.696 177.801 177.584 -0.799 0.000 1.470 1097 A CA -0.214 51.095 52.037 -1.215 0.000 1.159 1097 A CB -0.394 18.047 19.000 -0.933 0.000 1.116 1097 A HN 0.829 nan 8.150 nan 0.000 0.548 1101 T N 6.487 121.066 114.554 0.042 0.000 2.770 1101 T HA 0.850 5.200 4.350 0.000 0.000 0.283 1101 T C -0.143 174.526 174.700 -0.051 0.000 0.988 1101 T CA -0.109 61.985 62.100 -0.009 0.000 0.957 1101 T CB 0.733 69.578 68.868 -0.038 0.000 0.930 1101 T HN 0.667 nan 8.240 nan 0.000 0.443 1102 I N -0.139 120.407 120.570 -0.039 0.000 3.467 1102 I HA 0.837 5.007 4.170 0.000 0.000 0.314 1102 I C -0.601 175.482 176.117 -0.057 0.000 1.177 1102 I CA -1.329 59.918 61.300 -0.089 0.000 0.943 1102 I CB 2.315 40.256 38.000 -0.097 0.000 1.338 1102 I HN 0.531 nan 8.210 nan 0.000 0.482 1103 T N -1.429 113.091 114.554 -0.058 0.000 2.807 1103 T HA 0.344 4.694 4.350 0.000 0.000 0.279 1103 T C -0.271 174.447 174.700 0.031 0.000 0.993 1103 T CA -0.458 61.636 62.100 -0.009 0.000 0.970 1103 T CB 0.905 69.763 68.868 -0.016 0.000 0.950 1103 T HN 0.675 nan 8.240 nan 0.000 0.441 1104 H N 3.860 122.937 119.070 0.012 0.000 3.070 1104 H HA 0.102 4.658 4.556 0.000 0.000 0.313 1104 H C -1.829 173.497 175.328 -0.002 0.000 0.997 1104 H CA -1.195 54.880 56.048 0.046 0.000 1.438 1104 H CB 1.304 31.145 29.762 0.131 0.000 1.455 1104 H HN 0.428 nan 8.280 nan 0.000 0.575 1105 P HA -0.066 nan 4.420 nan 0.000 0.225 1105 P C 0.584 177.910 177.300 0.044 0.000 1.148 1105 P CA 1.587 64.709 63.100 0.037 0.000 0.779 1105 P CB 0.388 32.087 31.700 -0.001 0.000 0.780 1106 A N -2.374 120.520 122.820 0.123 0.000 2.013 1106 A HA 0.089 4.409 4.320 0.000 0.000 0.204 1106 A C 1.061 178.249 177.584 -0.661 0.000 1.262 1106 A CA 0.586 52.350 52.037 -0.455 0.000 0.800 1106 A CB -0.653 17.619 19.000 -1.214 0.000 0.909 1106 A HN 0.117 nan 8.150 nan 0.000 0.472 1107 Y N -1.050 119.158 120.300 -0.154 0.000 2.500 1107 Y HA 0.421 4.971 4.550 0.000 0.000 0.246 1107 Y C 1.713 177.583 175.900 -0.051 0.000 1.146 1107 Y CA -0.337 57.678 58.100 -0.141 0.000 1.230 1107 Y CB 0.123 38.432 38.460 -0.252 0.000 1.214 1107 Y HN 0.359 nan 8.280 nan 0.000 0.526 1108 G N 1.346 110.218 108.800 0.120 0.000 2.205 1108 G HA2 -0.371 3.589 3.960 0.000 0.000 0.269 1108 G HA3 -0.371 3.589 3.960 0.000 0.000 0.269 1108 G C 0.050 174.991 174.900 0.067 0.000 0.977 1108 G CA 0.479 45.625 45.100 0.076 0.000 0.652 1108 G HN 0.498 nan 8.290 nan 0.000 0.539 1109 N N 0.468 119.223 118.700 0.091 0.000 2.530 1109 N HA 0.426 5.166 4.740 0.000 0.000 0.273 1109 N C 0.397 175.917 175.510 0.017 0.000 1.173 1109 N CA 0.465 53.536 53.050 0.037 0.000 0.967 1109 N CB 1.501 39.995 38.487 0.013 0.000 1.109 1109 N HN 0.254 nan 8.380 nan 0.000 0.453 1113 F N 2.574 122.477 119.950 -0.078 0.000 2.421 1113 F HA 0.701 5.229 4.527 0.000 0.000 0.337 1113 F C 0.787 176.561 175.800 -0.043 0.000 1.105 1113 F CA -0.725 57.237 58.000 -0.064 0.000 1.049 1113 F CB 1.502 40.456 39.000 -0.076 0.000 1.139 1113 F HN 0.144 nan 8.300 nan 0.000 0.479 1114 K N 1.904 122.390 120.400 0.143 0.000 2.426 1114 K HA 0.892 5.212 4.320 0.000 0.000 0.251 1114 K C -1.456 175.193 176.600 0.080 0.000 0.941 1114 K CA -1.257 55.077 56.287 0.078 0.000 0.808 1114 K CB 2.624 35.145 32.500 0.035 0.000 1.265 1114 K HN 0.640 nan 8.250 nan 0.000 0.432 1115 A N 3.088 125.952 122.820 0.075 0.000 2.547 1115 A HA 0.403 4.723 4.320 0.000 0.000 0.279 1115 A C -2.733 174.938 177.584 0.145 0.000 1.088 1115 A CA -1.355 50.741 52.037 0.099 0.000 0.796 1115 A CB 0.720 19.787 19.000 0.110 0.000 1.308 1115 A HN 0.399 nan 8.150 nan 0.000 0.415 1116 P HA 0.325 nan 4.420 nan 0.000 0.269 1116 P C 0.351 177.435 177.300 -0.361 0.000 1.209 1116 P CA 0.268 63.311 63.100 -0.096 0.000 0.776 1116 P CB 0.970 32.610 31.700 -0.100 0.000 0.876 1117 A N 2.460 124.900 122.820 -0.633 0.000 2.366 1117 A HA 0.117 4.437 4.320 0.000 0.000 0.249 1117 A C 0.962 178.065 177.584 -0.802 0.000 1.084 1117 A CA -0.127 51.157 52.037 -1.256 0.000 0.794 1117 A CB -0.202 18.002 19.000 -1.327 0.000 1.034 1117 A HN 0.516 nan 8.150 nan 0.000 0.491 1118 D N -0.516 119.447 120.400 -0.728 0.000 2.339 1118 D HA 0.192 4.833 4.640 0.000 0.000 0.217 1118 D C -0.013 176.192 176.300 -0.157 0.000 1.050 1118 D CA 0.736 54.553 54.000 -0.304 0.000 0.856 1118 D CB -0.095 40.635 40.800 -0.117 0.000 0.922 1118 D HN 0.476 nan 8.370 nan 0.000 0.518 1119 F N 0.000 119.891 119.950 -0.098 0.000 2.286 1119 F HA 0.000 4.527 4.527 0.000 0.000 0.279 1119 F CA 0.000 57.971 58.000 -0.049 0.000 1.383 1119 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 1119 F HN 0.000 nan 8.300 nan 0.000 0.574