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 3kg7_1_B DATA FIRST_RESID 939 DATA SEQUENCE HRLLGNKLEL ASTGQTIYHQ DINLNNHPWI GDHRVYDTPV IPGVSYIAXT DATA SEQUENCE LAAVGVPAAV EDINFQQPLF LAESNTTRET QLXLHTADNV GKQFVEVFSR DATA SEQUENCE DGAKQEEWQQ HASXSVSENP PPPPTLSVDI PALCEQLRPL DTDTLTEIYA DATA SEQUENCE SISLVYGPXL QAVRQAWIGE ETSLLEIEVP KALAFQLAGE PIHPVLIDAC DATA SEQUENCE TRLTPDLFDF SSDSGVFWAP WRVKEXTLSH PTPSRFYAYV EEPSRVNEQL DATA SEQUENCE QTRSYDIQLL DETGQAFGRI NGFTVKRAPS QLFLK 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 939 H HA 0.000 nan 4.556 nan 0.000 0.296 939 H C 0.000 175.344 175.328 0.026 0.000 0.993 939 H CA 0.000 56.060 56.048 0.020 0.000 1.023 939 H CB 0.000 29.775 29.762 0.022 0.000 1.292 940 R N 2.067 122.464 120.500 -0.171 0.000 2.117 940 R HA -0.154 4.186 4.340 0.000 0.000 0.243 940 R C 1.694 178.068 176.300 0.123 0.000 1.143 940 R CA 2.038 58.090 56.100 -0.080 0.000 0.968 940 R CB 0.163 30.364 30.300 -0.165 0.000 0.863 940 R HN 0.414 nan 8.270 nan 0.000 0.444 941 L N -0.219 121.132 121.223 0.213 0.000 2.130 941 L HA 0.043 4.383 4.340 0.000 0.000 0.200 941 L C 1.782 178.795 176.870 0.238 0.000 1.075 941 L CA 1.500 56.516 54.840 0.294 0.000 0.768 941 L CB -0.094 42.083 42.059 0.196 0.000 0.933 941 L HN 0.155 nan 8.230 nan 0.000 0.451 942 L N -1.339 120.014 121.223 0.216 0.000 2.307 942 L HA 0.325 4.665 4.340 0.000 0.000 0.211 942 L C 1.452 178.416 176.870 0.157 0.000 1.099 942 L CA 0.443 55.320 54.840 0.062 0.000 0.816 942 L CB -0.570 41.347 42.059 -0.238 0.000 0.952 942 L HN 0.521 nan 8.230 nan 0.000 0.455 943 G N 0.481 109.390 108.800 0.181 0.000 2.496 943 G HA2 -0.242 3.718 3.960 0.000 0.000 0.243 943 G HA3 -0.242 3.718 3.960 0.000 0.000 0.243 943 G C -0.340 174.599 174.900 0.064 0.000 1.176 943 G CA -0.361 44.806 45.100 0.111 0.000 0.940 943 G HN 0.263 nan 8.290 nan 0.000 0.573 944 N N 1.361 119.980 118.700 -0.134 0.000 2.438 944 N HA 0.396 5.136 4.740 0.000 0.000 0.282 944 N C -0.232 175.158 175.510 -0.201 0.000 1.037 944 N CA -0.359 52.552 53.050 -0.231 0.000 0.942 944 N CB 1.996 40.198 38.487 -0.476 0.000 1.136 944 N HN 0.665 nan 8.380 nan 0.000 0.481 945 K N 2.281 122.641 120.400 -0.066 0.000 2.227 945 K HA 0.296 4.617 4.320 0.000 0.000 0.280 945 K C -1.192 175.331 176.600 -0.127 0.000 1.041 945 K CA -0.535 55.635 56.287 -0.195 0.000 0.905 945 K CB 0.564 33.003 32.500 -0.102 0.000 1.068 945 K HN 0.306 nan 8.250 nan 0.000 0.470 946 L N 4.024 125.153 121.223 -0.156 0.000 2.376 946 L HA 0.360 4.700 4.340 0.000 0.000 0.275 946 L C -1.254 175.534 176.870 -0.138 0.000 0.987 946 L CA -0.134 54.667 54.840 -0.064 0.000 0.828 946 L CB 1.765 43.846 42.059 0.037 0.000 1.249 946 L HN 0.694 nan 8.230 nan 0.000 0.409 947 E N 4.328 124.467 120.200 -0.101 0.000 2.167 947 E HA 0.366 4.716 4.350 0.000 0.000 0.284 947 E C -0.995 175.566 176.600 -0.065 0.000 1.016 947 E CA -0.685 55.660 56.400 -0.093 0.000 0.817 947 E CB 1.173 30.833 29.700 -0.067 0.000 1.080 947 E HN 0.445 nan 8.360 nan 0.000 0.397 948 L N 2.972 124.154 121.223 -0.068 0.000 2.410 948 L HA 0.060 4.400 4.340 0.000 0.000 0.273 948 L C 1.251 178.101 176.870 -0.035 0.000 1.144 948 L CA 0.461 55.270 54.840 -0.052 0.000 0.863 948 L CB 0.911 42.936 42.059 -0.056 0.000 1.140 948 L HN 0.727 nan 8.230 nan 0.000 0.463 949 A N 2.328 125.131 122.820 -0.029 0.000 1.902 949 A HA -0.152 4.168 4.320 0.000 0.000 0.217 949 A C 2.178 179.753 177.584 -0.016 0.000 1.181 949 A CA 1.847 53.872 52.037 -0.020 0.000 0.623 949 A CB -0.538 18.452 19.000 -0.017 0.000 0.818 949 A HN 0.812 nan 8.150 nan 0.000 0.443 950 S N -1.260 114.429 115.700 -0.017 0.000 2.446 950 S HA -0.067 4.403 4.470 0.000 0.000 0.225 950 S C 1.703 176.299 174.600 -0.007 0.000 1.016 950 S CA 1.544 59.737 58.200 -0.012 0.000 0.943 950 S CB -0.538 62.654 63.200 -0.013 0.000 0.786 950 S HN 0.795 nan 8.310 nan 0.000 0.508 951 T N -3.029 111.521 114.554 -0.007 0.000 2.969 951 T HA 0.479 4.829 4.350 0.000 0.000 0.250 951 T C 1.526 176.230 174.700 0.007 0.000 1.021 951 T CA 0.813 62.915 62.100 0.004 0.000 1.003 951 T CB -0.140 68.734 68.868 0.010 0.000 1.040 951 T HN 1.186 nan 8.240 nan 0.000 0.492 952 G N 1.612 110.409 108.800 -0.004 0.000 2.160 952 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 952 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 952 G C -0.265 174.631 174.900 -0.006 0.000 1.022 952 G CA 0.247 45.345 45.100 -0.004 0.000 0.741 952 G HN 0.738 nan 8.290 nan 0.000 0.508 953 Q N -0.361 119.426 119.800 -0.022 0.000 2.212 953 Q HA 0.675 5.015 4.340 0.000 0.000 0.238 953 Q C -0.134 175.812 176.000 -0.090 0.000 0.955 953 Q CA -0.090 55.684 55.803 -0.048 0.000 0.906 953 Q CB 1.241 29.936 28.738 -0.071 0.000 1.215 953 Q HN 0.213 nan 8.270 nan 0.000 0.478 954 T N 1.317 115.798 114.554 -0.122 0.000 2.841 954 T HA 0.544 4.894 4.350 0.000 0.000 0.285 954 T C -0.568 173.977 174.700 -0.258 0.000 0.991 954 T CA -0.513 61.459 62.100 -0.214 0.000 0.966 954 T CB 0.543 69.268 68.868 -0.238 0.000 0.962 954 T HN 0.329 nan 8.240 nan 0.000 0.438 955 I N 3.182 123.581 120.570 -0.284 0.000 2.404 955 I HA 0.392 4.562 4.170 0.000 0.000 0.293 955 I C -1.048 174.930 176.117 -0.232 0.000 0.992 955 I CA -1.005 60.191 61.300 -0.173 0.000 1.149 955 I CB 1.357 39.309 38.000 -0.080 0.000 1.315 955 I HN 0.605 nan 8.210 nan 0.000 0.446 956 Y N 4.659 125.000 120.300 0.069 0.000 2.342 956 Y HA 0.367 4.917 4.550 0.000 0.000 0.338 956 Y C 0.054 176.028 175.900 0.123 0.000 0.965 956 Y CA -0.677 57.457 58.100 0.058 0.000 1.159 956 Y CB 0.669 39.138 38.460 0.016 0.000 1.157 956 Y HN 0.540 nan 8.280 nan 0.000 0.486 957 H N 0.678 119.844 119.070 0.160 0.000 2.538 957 H HA 0.759 5.315 4.556 0.000 0.000 0.353 957 H C -0.997 174.423 175.328 0.153 0.000 1.109 957 H CA -1.053 55.081 56.048 0.143 0.000 1.192 957 H CB 1.756 31.578 29.762 0.100 0.000 1.555 957 H HN 0.603 nan 8.280 nan 0.000 0.518 958 Q N 1.341 121.270 119.800 0.215 0.000 2.575 958 Q HA 0.331 4.671 4.340 0.000 0.000 0.290 958 Q C -1.708 174.396 176.000 0.174 0.000 0.963 958 Q CA -1.159 54.739 55.803 0.159 0.000 0.783 958 Q CB 1.851 30.683 28.738 0.157 0.000 1.467 958 Q HN 0.562 nan 8.270 nan 0.000 0.402 959 D N 1.857 122.342 120.400 0.142 0.000 2.313 959 D HA 0.358 4.998 4.640 0.000 0.000 0.239 959 D C -0.326 176.045 176.300 0.119 0.000 1.142 959 D CA -0.134 53.935 54.000 0.114 0.000 0.847 959 D CB 0.825 41.676 40.800 0.085 0.000 1.082 959 D HN 0.380 nan 8.370 nan 0.000 0.480 960 I N 3.426 124.048 120.570 0.086 0.000 2.352 960 I HA 0.203 4.373 4.170 0.000 0.000 0.290 960 I C 0.222 176.352 176.117 0.022 0.000 1.036 960 I CA -0.374 60.958 61.300 0.053 0.000 1.336 960 I CB 0.178 38.149 38.000 -0.049 0.000 1.407 960 I HN 0.380 nan 8.210 nan 0.000 0.497 961 N N 5.309 124.036 118.700 0.044 0.000 3.020 961 N HA 0.297 5.037 4.740 0.000 0.000 0.248 961 N C -0.006 175.499 175.510 -0.008 0.000 1.480 961 N CA -0.913 52.137 53.050 -0.000 0.000 0.874 961 N CB 0.885 39.377 38.487 0.008 0.000 1.433 961 N HN 0.305 nan 8.380 nan 0.000 0.530 962 L N -0.812 120.396 121.223 -0.024 0.000 2.456 962 L HA 0.008 4.348 4.340 0.000 0.000 0.224 962 L C 1.340 178.210 176.870 -0.000 0.000 1.148 962 L CA 0.949 55.773 54.840 -0.027 0.000 0.825 962 L CB -0.628 41.420 42.059 -0.017 0.000 0.937 962 L HN 0.625 nan 8.230 nan 0.000 0.450 963 N N 0.095 118.799 118.700 0.007 0.000 2.251 963 N HA -0.100 4.640 4.740 0.000 0.000 0.181 963 N C 1.625 177.129 175.510 -0.010 0.000 1.019 963 N CA 0.925 53.982 53.050 0.012 0.000 0.862 963 N CB 0.139 38.634 38.487 0.014 0.000 0.992 963 N HN 0.161 nan 8.380 nan 0.000 0.429 964 N N -0.413 118.277 118.700 -0.017 0.000 2.250 964 N HA -0.065 4.676 4.740 0.000 0.000 0.181 964 N C -0.228 175.098 175.510 -0.306 0.000 1.017 964 N CA 0.974 53.958 53.050 -0.111 0.000 0.866 964 N CB -0.042 38.445 38.487 0.001 0.000 0.985 964 N HN 0.414 nan 8.380 nan 0.000 0.429 965 H N -0.576 118.460 119.070 -0.056 0.000 2.380 965 H HA 0.234 4.790 4.556 0.000 0.000 0.231 965 H C -1.725 173.428 175.328 -0.291 0.000 1.415 965 H CA -1.273 54.685 56.048 -0.150 0.000 1.433 965 H CB 1.716 31.284 29.762 -0.324 0.000 1.544 965 H HN 0.042 nan 8.280 nan 0.000 0.503 966 P HA -0.187 nan 4.420 nan 0.000 0.218 966 P C 1.957 179.299 177.300 0.070 0.000 1.146 966 P CA 1.124 64.257 63.100 0.054 0.000 0.813 966 P CB -0.137 31.661 31.700 0.164 0.000 0.778 967 W N -0.159 121.224 121.300 0.138 0.000 2.392 967 W HA -0.072 4.588 4.660 0.000 0.000 0.279 967 W C 1.406 178.011 176.519 0.143 0.000 1.225 967 W CA 0.553 57.982 57.345 0.140 0.000 1.233 967 W CB -1.768 27.784 29.460 0.154 0.000 1.122 967 W HN -0.036 nan 8.180 nan 0.000 0.561 968 I N 2.036 122.263 120.570 -0.573 0.000 2.286 968 I HA -0.147 4.023 4.170 0.000 0.000 0.248 968 I C 2.843 178.905 176.117 -0.093 0.000 1.115 968 I CA 1.783 62.797 61.300 -0.476 0.000 1.392 968 I CB -1.355 36.231 38.000 -0.689 0.000 1.065 968 I HN 0.028 nan 8.210 nan 0.000 0.418 969 G N 0.201 108.963 108.800 -0.064 0.000 2.527 969 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 969 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 969 G C 0.949 175.882 174.900 0.055 0.000 1.117 969 G CA 0.811 45.913 45.100 0.003 0.000 0.759 969 G HN 0.314 nan 8.290 nan 0.000 0.556 970 D N -1.634 118.842 120.400 0.126 0.000 2.398 970 D HA 0.088 4.728 4.640 0.000 0.000 0.210 970 D C 0.261 176.697 176.300 0.226 0.000 1.094 970 D CA -0.152 53.950 54.000 0.169 0.000 0.839 970 D CB 0.090 41.018 40.800 0.214 0.000 0.963 970 D HN 0.397 nan 8.370 nan 0.000 0.506 971 H N 1.349 120.484 119.070 0.108 0.000 2.643 971 H HA 0.366 4.923 4.556 0.000 0.000 0.259 971 H C -0.644 174.651 175.328 -0.056 0.000 1.298 971 H CA -0.419 55.671 56.048 0.069 0.000 1.301 971 H CB 0.053 29.924 29.762 0.182 0.000 1.422 971 H HN -0.169 nan 8.280 nan 0.000 0.521 972 R N 3.747 124.027 120.500 -0.367 0.000 2.246 972 R HA 0.353 4.693 4.340 0.000 0.000 0.332 972 R C -0.831 175.168 176.300 -0.500 0.000 0.974 972 R CA -0.793 55.111 56.100 -0.326 0.000 0.837 972 R CB 2.138 32.336 30.300 -0.170 0.000 1.145 972 R HN 0.144 nan 8.270 nan 0.000 0.467 973 V N 4.462 124.066 119.914 -0.515 0.000 2.435 973 V HA 0.191 4.311 4.120 0.000 0.000 0.290 973 V C -0.104 175.766 176.094 -0.374 0.000 1.030 973 V CA -0.641 61.235 62.300 -0.705 0.000 0.881 973 V CB 0.667 31.854 31.823 -1.061 0.000 0.983 973 V HN 0.843 nan 8.190 nan 0.000 0.445 974 Y N 2.804 122.952 120.300 -0.254 0.000 3.305 974 Y HA -0.266 4.284 4.550 0.000 0.000 0.212 974 Y C 1.144 176.970 175.900 -0.124 0.000 1.248 974 Y CA 0.734 58.745 58.100 -0.149 0.000 1.359 974 Y CB -1.503 36.886 38.460 -0.119 0.000 1.407 974 Y HN 1.002 nan 8.280 nan 0.000 0.572 975 D N -0.357 120.017 120.400 -0.043 0.000 2.811 975 D HA -0.185 4.455 4.640 0.000 0.000 0.231 975 D C -0.614 175.668 176.300 -0.031 0.000 1.157 975 D CA 1.817 55.791 54.000 -0.042 0.000 0.716 975 D CB -0.603 40.190 40.800 -0.012 0.000 1.077 975 D HN 0.442 nan 8.370 nan 0.000 0.428 976 T N 0.911 115.437 114.554 -0.046 0.000 2.812 976 T HA 0.520 4.871 4.350 0.000 0.000 0.282 976 T C -2.638 172.044 174.700 -0.029 0.000 0.990 976 T CA -1.379 60.708 62.100 -0.021 0.000 0.960 976 T CB 2.266 71.117 68.868 -0.027 0.000 0.948 976 T HN -0.151 nan 8.240 nan 0.000 0.438 977 P HA 0.244 nan 4.420 nan 0.000 0.260 977 P C -0.996 176.331 177.300 0.046 0.000 1.207 977 P CA -0.086 63.015 63.100 0.001 0.000 0.780 977 P CB 0.283 31.977 31.700 -0.010 0.000 0.789 978 V N 5.950 125.905 119.914 0.068 0.000 2.656 978 V HA 0.344 4.464 4.120 0.000 0.000 0.307 978 V C 0.359 176.586 176.094 0.221 0.000 1.051 978 V CA -0.765 61.624 62.300 0.149 0.000 0.893 978 V CB 2.321 34.242 31.823 0.163 0.000 0.999 978 V HN 0.376 nan 8.190 nan 0.000 0.426 979 I N 6.510 127.126 120.570 0.076 0.000 2.379 979 I HA 0.243 4.413 4.170 0.000 0.000 0.290 979 I C -2.064 174.064 176.117 0.018 0.000 1.063 979 I CA -1.538 59.751 61.300 -0.019 0.000 1.351 979 I CB 1.506 39.407 38.000 -0.165 0.000 1.410 979 I HN 0.414 nan 8.210 nan 0.000 0.505 980 P HA 0.023 nan 4.420 nan 0.000 0.268 980 P C 0.967 178.116 177.300 -0.252 0.000 1.205 980 P CA -0.010 63.028 63.100 -0.103 0.000 0.771 980 P CB 0.775 32.298 31.700 -0.295 0.000 0.858 981 G N 2.377 110.972 108.800 -0.341 0.000 2.476 981 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 981 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 981 G C 1.285 175.755 174.900 -0.717 0.000 1.164 981 G CA 1.255 45.770 45.100 -0.975 0.000 0.768 981 G HN 0.505 nan 8.290 nan 0.000 0.560 982 V N -0.919 118.803 119.914 -0.320 0.000 2.982 982 V HA -0.127 3.993 4.120 0.000 0.000 0.265 982 V C 2.517 178.545 176.094 -0.109 0.000 1.122 982 V CA 2.161 64.462 62.300 0.002 0.000 1.143 982 V CB -0.750 31.097 31.823 0.039 0.000 0.726 982 V HN 0.245 nan 8.190 nan 0.000 0.507 983 S N 0.225 115.737 115.700 -0.314 0.000 2.383 983 S HA -0.158 4.312 4.470 0.000 0.000 0.229 983 S C 1.694 176.100 174.600 -0.323 0.000 1.030 983 S CA 2.085 60.050 58.200 -0.391 0.000 1.002 983 S CB -0.588 62.306 63.200 -0.509 0.000 0.829 983 S HN 0.776 nan 8.310 nan 0.000 0.467 984 Y N 1.346 121.654 120.300 0.014 0.000 2.373 984 Y HA 0.127 4.677 4.550 0.000 0.000 0.293 984 Y C 1.977 177.901 175.900 0.040 0.000 1.129 984 Y CA -0.200 57.925 58.100 0.042 0.000 1.226 984 Y CB -0.786 37.737 38.460 0.105 0.000 1.000 984 Y HN 0.230 nan 8.280 nan 0.000 0.549 985 I N -0.231 120.445 120.570 0.177 0.000 2.163 985 I HA -0.183 3.987 4.170 0.000 0.000 0.240 985 I C 1.942 178.061 176.117 0.003 0.000 1.081 985 I CA 0.467 61.823 61.300 0.094 0.000 1.353 985 I CB -0.891 37.172 38.000 0.105 0.000 1.054 985 I HN 0.121 nan 8.210 nan 0.000 0.407 989 L N 1.851 123.036 121.223 -0.063 0.000 2.127 989 L HA -0.022 4.318 4.340 0.000 0.000 0.211 989 L C 2.862 179.681 176.870 -0.085 0.000 1.089 989 L CA 1.786 56.589 54.840 -0.062 0.000 0.757 989 L CB -0.445 41.583 42.059 -0.053 0.000 0.899 989 L HN 0.417 nan 8.230 nan 0.000 0.434 990 A N -0.335 122.410 122.820 -0.125 0.000 1.929 990 A HA -0.021 4.300 4.320 0.000 0.000 0.216 990 A C 2.527 179.959 177.584 -0.253 0.000 1.176 990 A CA 1.318 53.252 52.037 -0.171 0.000 0.628 990 A CB -0.521 18.369 19.000 -0.184 0.000 0.816 990 A HN 0.365 nan 8.150 nan 0.000 0.444 991 A N -0.132 122.510 122.820 -0.296 0.000 1.898 991 A HA 0.036 4.356 4.320 0.000 0.000 0.216 991 A C 2.204 179.730 177.584 -0.096 0.000 1.181 991 A CA 2.158 54.005 52.037 -0.316 0.000 0.620 991 A CB -0.864 17.923 19.000 -0.355 0.000 0.819 991 A HN 1.150 nan 8.150 nan 0.000 0.442 992 V N -4.138 115.737 119.914 -0.064 0.000 3.307 992 V HA 0.545 4.665 4.120 0.000 0.000 0.253 992 V C 1.090 177.174 176.094 -0.017 0.000 1.149 992 V CA 0.522 62.813 62.300 -0.016 0.000 1.112 992 V CB -1.094 30.729 31.823 -0.000 0.000 0.777 992 V HN 1.801 nan 8.190 nan 0.000 0.464 993 G N 0.382 109.162 108.800 -0.033 0.000 2.712 993 G HA2 0.112 4.073 3.960 0.000 0.000 0.686 993 G HA3 0.112 4.073 3.960 0.000 0.000 0.686 993 G C -0.627 174.269 174.900 -0.007 0.000 1.321 993 G CA -0.250 44.840 45.100 -0.018 0.000 0.813 993 G HN 1.698 nan 8.290 nan 0.000 0.599 994 V N -1.000 118.917 119.914 0.004 0.000 2.732 994 V HA 0.892 5.013 4.120 0.000 0.000 0.310 994 V C -1.688 174.424 176.094 0.031 0.000 1.053 994 V CA -2.084 60.225 62.300 0.015 0.000 0.957 994 V CB 1.422 33.258 31.823 0.021 0.000 1.018 994 V HN 0.828 nan 8.190 nan 0.000 0.452 995 P HA 0.628 nan 4.420 nan 0.000 0.271 995 P C -0.505 176.803 177.300 0.012 0.000 1.216 995 P CA 0.224 63.341 63.100 0.029 0.000 0.771 995 P CB 0.888 32.609 31.700 0.036 0.000 0.864 996 A N 1.590 124.410 122.820 0.001 0.000 2.594 996 A HA 0.788 5.108 4.320 0.000 0.000 0.295 996 A C -1.515 176.062 177.584 -0.012 0.000 1.071 996 A CA -0.505 51.529 52.037 -0.004 0.000 0.685 996 A CB 1.653 20.648 19.000 -0.008 0.000 1.285 996 A HN 0.556 nan 8.150 nan 0.000 0.405 997 A N 0.503 123.318 122.820 -0.008 0.000 2.355 997 A HA 0.751 5.071 4.320 0.000 0.000 0.317 997 A C -1.029 176.550 177.584 -0.008 0.000 1.094 997 A CA -0.514 51.515 52.037 -0.012 0.000 0.764 997 A CB 1.356 20.350 19.000 -0.009 0.000 1.230 997 A HN 1.519 nan 8.150 nan 0.000 0.448 998 V N 2.908 122.815 119.914 -0.012 0.000 2.487 998 V HA 0.532 4.652 4.120 0.000 0.000 0.298 998 V C -0.218 175.867 176.094 -0.015 0.000 1.028 998 V CA -0.543 61.752 62.300 -0.008 0.000 0.860 998 V CB 1.326 33.145 31.823 -0.006 0.000 0.991 998 V HN 1.052 nan 8.190 nan 0.000 0.427 999 E N 2.268 122.460 120.200 -0.013 0.000 2.339 999 E HA 0.504 4.854 4.350 0.000 0.000 0.262 999 E C -1.231 175.347 176.600 -0.037 0.000 0.934 999 E CA -0.923 55.462 56.400 -0.026 0.000 0.802 999 E CB 1.610 31.299 29.700 -0.018 0.000 1.275 999 E HN 0.541 nan 8.360 nan 0.000 0.427 1000 D N 0.713 121.074 120.400 -0.065 0.000 2.737 1000 D HA -0.169 4.471 4.640 0.000 0.000 0.238 1000 D C -0.537 175.684 176.300 -0.132 0.000 1.157 1000 D CA 0.838 54.782 54.000 -0.092 0.000 0.694 1000 D CB -1.333 39.438 40.800 -0.047 0.000 1.021 1000 D HN 0.408 nan 8.370 nan 0.000 0.420 1001 I N 0.883 121.330 120.570 -0.204 0.000 2.371 1001 I HA 0.134 4.304 4.170 0.000 0.000 0.290 1001 I C 0.814 176.602 176.117 -0.549 0.000 1.028 1001 I CA -0.118 60.991 61.300 -0.319 0.000 1.345 1001 I CB 0.760 38.584 38.000 -0.294 0.000 1.407 1001 I HN -0.077 nan 8.210 nan 0.000 0.501 1002 N N 6.049 124.413 118.700 -0.559 0.000 2.249 1002 N HA 0.461 5.201 4.740 0.000 0.000 0.296 1002 N C -1.373 173.847 175.510 -0.482 0.000 1.051 1002 N CA -0.518 52.176 53.050 -0.594 0.000 0.815 1002 N CB 2.301 40.570 38.487 -0.363 0.000 1.487 1002 N HN 0.200 nan 8.380 nan 0.000 0.475 1003 F N 1.443 121.353 119.950 -0.067 0.000 2.444 1003 F HA 0.415 4.942 4.527 0.000 0.000 0.342 1003 F C 1.058 176.921 175.800 0.104 0.000 1.121 1003 F CA -0.607 57.431 58.000 0.062 0.000 0.997 1003 F CB 1.474 40.584 39.000 0.184 0.000 1.130 1003 F HN 0.303 nan 8.300 nan 0.000 0.454 1004 Q N 0.152 120.114 119.800 0.269 0.000 3.076 1004 Q HA 0.300 4.640 4.340 0.000 0.000 0.212 1004 Q C -0.340 175.816 176.000 0.260 0.000 1.168 1004 Q CA -0.536 55.395 55.803 0.213 0.000 0.333 1004 Q CB -0.212 28.578 28.738 0.087 0.000 5.777 1004 Q HN 0.462 nan 8.270 nan 0.000 0.315 1005 Q N 2.395 122.311 119.800 0.192 0.000 2.337 1005 Q HA 0.181 4.522 4.340 0.000 0.000 0.270 1005 Q C -2.282 173.907 176.000 0.314 0.000 1.002 1005 Q CA -1.438 54.487 55.803 0.204 0.000 0.888 1005 Q CB 0.490 29.316 28.738 0.147 0.000 1.222 1005 Q HN 0.204 nan 8.270 nan 0.000 0.400 1006 P HA 0.040 nan 4.420 nan 0.000 0.274 1006 P C -0.954 176.370 177.300 0.039 0.000 1.237 1006 P CA -0.279 62.891 63.100 0.116 0.000 0.793 1006 P CB 0.691 32.301 31.700 -0.150 0.000 0.977 1007 L N 3.874 124.945 121.223 -0.253 0.000 2.268 1007 L HA 0.358 4.698 4.340 0.000 0.000 0.289 1007 L C -0.461 176.319 176.870 -0.150 0.000 1.064 1007 L CA -0.718 53.844 54.840 -0.462 0.000 0.824 1007 L CB -0.667 40.976 42.059 -0.694 0.000 1.202 1007 L HN 0.238 nan 8.230 nan 0.000 0.433 1008 F N 3.559 123.436 119.950 -0.121 0.000 2.538 1008 F HA 0.673 5.200 4.527 0.000 0.000 0.325 1008 F C -1.162 174.596 175.800 -0.070 0.000 1.066 1008 F CA -1.326 56.618 58.000 -0.092 0.000 0.946 1008 F CB 0.932 39.877 39.000 -0.091 0.000 1.199 1008 F HN 0.051 nan 8.300 nan 0.000 0.473 1009 L N 3.282 124.585 121.223 0.134 0.000 2.313 1009 L HA 0.478 4.818 4.340 0.000 0.000 0.273 1009 L C 0.970 177.927 176.870 0.145 0.000 1.028 1009 L CA -0.721 54.152 54.840 0.056 0.000 0.871 1009 L CB 1.233 43.286 42.059 -0.010 0.000 1.242 1009 L HN 1.076 nan 8.230 nan 0.000 0.434 1010 A N 2.766 125.708 122.820 0.203 0.000 1.858 1010 A HA -0.041 4.280 4.320 0.000 0.000 0.216 1010 A C 0.968 178.603 177.584 0.084 0.000 1.190 1010 A CA 1.157 53.309 52.037 0.192 0.000 0.617 1010 A CB -0.010 19.118 19.000 0.214 0.000 0.827 1010 A HN 0.599 nan 8.150 nan 0.000 0.443 1011 E N -0.592 119.640 120.200 0.054 0.000 2.232 1011 E HA 0.305 4.655 4.350 0.000 0.000 0.265 1011 E C 0.910 177.520 176.600 0.018 0.000 1.001 1011 E CA 0.304 56.721 56.400 0.029 0.000 0.870 1011 E CB 1.137 30.849 29.700 0.020 0.000 1.175 1011 E HN 0.302 nan 8.360 nan 0.000 0.407 1012 S N 0.918 116.626 115.700 0.012 0.000 2.474 1012 S HA -0.143 4.327 4.470 0.000 0.000 0.235 1012 S C 0.900 175.503 174.600 0.004 0.000 0.997 1012 S CA 1.210 59.415 58.200 0.008 0.000 0.949 1012 S CB -0.196 63.010 63.200 0.009 0.000 0.766 1012 S HN 0.554 nan 8.310 nan 0.000 0.517 1013 N N 0.468 119.170 118.700 0.003 0.000 2.187 1013 N HA 0.041 4.781 4.740 0.000 0.000 0.212 1013 N C -0.680 174.827 175.510 -0.005 0.000 1.152 1013 N CA -0.073 52.977 53.050 0.000 0.000 0.872 1013 N CB -0.411 38.077 38.487 0.002 0.000 1.025 1013 N HN 0.137 nan 8.380 nan 0.000 0.514 1014 T N 1.439 115.988 114.554 -0.008 0.000 2.908 1014 T HA 0.106 4.456 4.350 0.000 0.000 0.301 1014 T C -0.128 174.556 174.700 -0.027 0.000 1.019 1014 T CA 0.630 62.718 62.100 -0.020 0.000 1.152 1014 T CB 0.571 69.426 68.868 -0.022 0.000 0.966 1014 T HN 0.140 nan 8.240 nan 0.000 0.540 1015 T N 5.211 119.747 114.554 -0.030 0.000 2.812 1015 T HA 0.445 4.795 4.350 0.000 0.000 0.282 1015 T C -0.020 174.657 174.700 -0.038 0.000 0.990 1015 T CA -0.851 61.235 62.100 -0.023 0.000 0.960 1015 T CB 1.098 69.962 68.868 -0.007 0.000 0.948 1015 T HN 0.376 nan 8.240 nan 0.000 0.438 1016 R N 2.686 123.168 120.500 -0.029 0.000 2.360 1016 R HA 0.252 4.592 4.340 0.000 0.000 0.318 1016 R C 0.077 176.398 176.300 0.035 0.000 0.950 1016 R CA -0.680 55.404 56.100 -0.026 0.000 0.837 1016 R CB 1.772 32.047 30.300 -0.040 0.000 1.165 1016 R HN 0.775 nan 8.270 nan 0.000 0.458 1017 E N 2.713 122.932 120.200 0.032 0.000 2.299 1017 E HA 0.110 4.460 4.350 0.000 0.000 0.272 1017 E C -0.932 175.828 176.600 0.268 0.000 1.043 1017 E CA -0.009 56.465 56.400 0.124 0.000 0.895 1017 E CB 0.966 30.721 29.700 0.093 0.000 1.011 1017 E HN 0.214 nan 8.360 nan 0.000 0.432 1018 T N 4.138 118.871 114.554 0.299 0.000 2.856 1018 T HA 0.303 4.653 4.350 0.000 0.000 0.283 1018 T C -0.613 174.288 174.700 0.334 0.000 1.008 1018 T CA -0.730 61.576 62.100 0.344 0.000 0.997 1018 T CB 1.540 70.550 68.868 0.237 0.000 0.992 1018 T HN 0.519 nan 8.240 nan 0.000 0.454 1019 Q N 1.934 121.911 119.800 0.296 0.000 2.292 1019 Q HA 0.555 4.895 4.340 0.000 0.000 0.270 1019 Q C -1.179 174.913 176.000 0.153 0.000 1.024 1019 Q CA -0.539 55.374 55.803 0.182 0.000 0.768 1019 Q CB 2.744 31.476 28.738 -0.010 0.000 1.250 1019 Q HN 0.549 nan 8.270 nan 0.000 0.447 1023 H N 1.565 120.671 119.070 0.060 0.000 2.690 1023 H HA 0.210 4.766 4.556 0.000 0.000 0.365 1023 H C 0.036 175.402 175.328 0.064 0.000 1.142 1023 H CA 0.523 56.620 56.048 0.082 0.000 1.417 1023 H CB 1.522 31.381 29.762 0.162 0.000 1.446 1023 H HN 0.637 nan 8.280 nan 0.000 0.599 1024 T N 0.782 115.440 114.554 0.173 0.000 2.930 1024 T HA 0.308 4.658 4.350 0.000 0.000 0.306 1024 T C 0.274 175.036 174.700 0.104 0.000 1.045 1024 T CA -0.607 61.555 62.100 0.103 0.000 1.134 1024 T CB -0.027 68.883 68.868 0.069 0.000 0.961 1024 T HN 0.665 nan 8.240 nan 0.000 0.545 1025 A N 4.653 127.518 122.820 0.074 0.000 2.540 1025 A HA 0.375 4.695 4.320 0.000 0.000 0.239 1025 A C 0.636 178.246 177.584 0.044 0.000 1.061 1025 A CA -0.381 51.694 52.037 0.062 0.000 0.758 1025 A CB -0.135 18.893 19.000 0.045 0.000 0.991 1025 A HN 1.008 nan 8.150 nan 0.000 0.502 1026 D N 1.831 122.252 120.400 0.035 0.000 2.440 1026 D HA 0.080 4.720 4.640 0.000 0.000 0.269 1026 D C 0.734 177.037 176.300 0.005 0.000 1.249 1026 D CA -0.407 53.599 54.000 0.011 0.000 1.055 1026 D CB 0.044 40.839 40.800 -0.009 0.000 1.104 1026 D HN 0.331 nan 8.370 nan 0.000 0.561 1027 N N -1.102 117.595 118.700 -0.006 0.000 2.061 1027 N HA -0.131 4.609 4.740 0.000 0.000 0.193 1027 N C 1.660 177.168 175.510 -0.004 0.000 1.030 1027 N CA 1.439 54.486 53.050 -0.006 0.000 0.856 1027 N CB -0.529 37.950 38.487 -0.013 0.000 1.023 1027 N HN 0.343 nan 8.380 nan 0.000 0.424 1028 V N -0.945 118.966 119.914 -0.006 0.000 3.141 1028 V HA 0.086 4.206 4.120 0.000 0.000 0.265 1028 V C 1.602 177.699 176.094 0.005 0.000 1.126 1028 V CA 1.065 63.363 62.300 -0.004 0.000 1.141 1028 V CB -1.101 30.716 31.823 -0.009 0.000 0.743 1028 V HN 0.499 nan 8.190 nan 0.000 0.492 1029 G N 0.471 109.277 108.800 0.010 0.000 2.143 1029 G HA2 -0.270 3.690 3.960 0.000 0.000 0.249 1029 G HA3 -0.270 3.690 3.960 0.000 0.000 0.249 1029 G C 0.105 175.021 174.900 0.027 0.000 0.981 1029 G CA 0.258 45.369 45.100 0.018 0.000 0.665 1029 G HN 0.578 nan 8.290 nan 0.000 0.528 1030 K N 0.120 120.538 120.400 0.030 0.000 2.144 1030 K HA 0.559 4.879 4.320 0.000 0.000 0.270 1030 K C 0.086 176.732 176.600 0.077 0.000 1.005 1030 K CA -0.325 55.989 56.287 0.046 0.000 0.932 1030 K CB 1.058 33.581 32.500 0.039 0.000 1.021 1030 K HN 0.321 nan 8.250 nan 0.000 0.462 1031 Q N 1.808 121.669 119.800 0.101 0.000 2.333 1031 Q HA 0.260 4.600 4.340 0.000 0.000 0.265 1031 Q C -1.201 174.931 176.000 0.219 0.000 0.989 1031 Q CA -0.705 55.187 55.803 0.148 0.000 0.842 1031 Q CB 1.102 29.906 28.738 0.110 0.000 1.262 1031 Q HN 0.399 nan 8.270 nan 0.000 0.451 1032 F N 2.803 122.812 119.950 0.099 0.000 2.399 1032 F HA 0.420 4.947 4.527 0.000 0.000 0.342 1032 F C -0.656 175.296 175.800 0.253 0.000 1.106 1032 F CA -0.548 57.516 58.000 0.107 0.000 1.196 1032 F CB 0.815 39.791 39.000 -0.040 0.000 1.163 1032 F HN 0.222 nan 8.300 nan 0.000 0.547 1033 V N 5.142 124.781 119.914 -0.458 0.000 2.638 1033 V HA 0.432 4.552 4.120 0.000 0.000 0.306 1033 V C -0.902 174.832 176.094 -0.600 0.000 1.052 1033 V CA -0.883 61.212 62.300 -0.343 0.000 0.885 1033 V CB 1.918 33.639 31.823 -0.169 0.000 0.999 1033 V HN 0.734 nan 8.190 nan 0.000 0.424 1034 E N 2.583 122.563 120.200 -0.366 0.000 2.293 1034 E HA 0.701 5.051 4.350 0.000 0.000 0.270 1034 E C -1.726 174.695 176.600 -0.298 0.000 0.879 1034 E CA -0.777 55.390 56.400 -0.387 0.000 0.756 1034 E CB 3.098 32.659 29.700 -0.232 0.000 1.208 1034 E HN 0.405 nan 8.360 nan 0.000 0.428 1035 V N 3.209 122.843 119.914 -0.466 0.000 2.444 1035 V HA 0.478 4.598 4.120 0.000 0.000 0.294 1035 V C -0.987 174.803 176.094 -0.506 0.000 1.022 1035 V CA -0.651 61.442 62.300 -0.346 0.000 0.850 1035 V CB 0.369 31.954 31.823 -0.398 0.000 0.992 1035 V HN 0.523 nan 8.190 nan 0.000 0.426 1036 F N 2.210 122.128 119.950 -0.053 0.000 2.561 1036 F HA 0.828 5.356 4.527 0.000 0.000 0.321 1036 F C 0.452 176.423 175.800 0.284 0.000 1.065 1036 F CA -0.457 57.546 58.000 0.004 0.000 0.934 1036 F CB 2.449 41.413 39.000 -0.060 0.000 1.215 1036 F HN 0.540 nan 8.300 nan 0.000 0.471 1037 S N 1.443 117.477 115.700 0.555 0.000 2.618 1037 S HA 0.945 5.415 4.470 0.000 0.000 0.277 1037 S C -1.176 173.579 174.600 0.259 0.000 1.138 1037 S CA -1.048 57.489 58.200 0.562 0.000 0.844 1037 S CB 2.934 66.406 63.200 0.453 0.000 1.127 1037 S HN 0.882 nan 8.310 nan 0.000 0.474 1038 R N 0.137 120.556 120.500 -0.134 0.000 2.764 1038 R HA 0.549 4.889 4.340 0.000 0.000 0.270 1038 R C -1.828 174.307 176.300 -0.274 0.000 1.014 1038 R CA -0.861 55.017 56.100 -0.370 0.000 0.904 1038 R CB 0.873 30.620 30.300 -0.922 0.000 1.236 1038 R HN 0.597 nan 8.270 nan 0.000 0.466 1039 D N 0.777 121.036 120.400 -0.235 0.000 2.336 1039 D HA 0.084 4.724 4.640 0.000 0.000 0.249 1039 D C 0.845 177.030 176.300 -0.191 0.000 1.213 1039 D CA 0.367 54.263 54.000 -0.174 0.000 0.870 1039 D CB 1.524 42.244 40.800 -0.135 0.000 1.076 1039 D HN 0.720 nan 8.370 nan 0.000 0.483 1040 G N 3.534 112.242 108.800 -0.153 0.000 2.446 1040 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 1040 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 1040 G C 1.420 176.259 174.900 -0.102 0.000 1.168 1040 G CA 1.068 46.089 45.100 -0.132 0.000 0.771 1040 G HN 0.608 nan 8.290 nan 0.000 0.551 1041 A N 0.354 123.128 122.820 -0.077 0.000 1.898 1041 A HA 0.046 4.366 4.320 0.000 0.000 0.216 1041 A C 2.203 179.748 177.584 -0.065 0.000 1.181 1041 A CA 1.964 53.966 52.037 -0.058 0.000 0.620 1041 A CB -0.312 18.662 19.000 -0.042 0.000 0.819 1041 A HN 0.361 nan 8.150 nan 0.000 0.442 1042 K N -1.432 118.921 120.400 -0.079 0.000 2.525 1042 K HA -0.038 4.282 4.320 0.000 0.000 0.192 1042 K C 0.399 176.947 176.600 -0.086 0.000 1.029 1042 K CA 0.544 56.787 56.287 -0.073 0.000 1.029 1042 K CB 0.094 32.551 32.500 -0.071 0.000 0.814 1042 K HN 0.435 nan 8.250 nan 0.000 0.503 1043 Q N -1.217 118.516 119.800 -0.111 0.000 2.306 1043 Q HA -0.247 4.093 4.340 0.000 0.000 0.149 1043 Q C -0.615 175.289 176.000 -0.159 0.000 0.719 1043 Q CA 1.523 57.253 55.803 -0.121 0.000 1.328 1043 Q CB -1.257 27.433 28.738 -0.079 0.000 1.281 1043 Q HN 0.485 nan 8.270 nan 0.000 0.978 1044 E N 1.519 121.628 120.200 -0.152 0.000 2.438 1044 E HA 0.103 4.453 4.350 0.000 0.000 0.261 1044 E C 0.327 176.798 176.600 -0.216 0.000 1.103 1044 E CA 0.168 56.481 56.400 -0.144 0.000 0.959 1044 E CB 0.345 29.981 29.700 -0.107 0.000 0.958 1044 E HN 0.160 nan 8.360 nan 0.000 0.447 1045 E N 0.972 121.086 120.200 -0.143 0.000 2.404 1045 E HA -0.035 4.315 4.350 0.000 0.000 0.261 1045 E C -0.920 175.605 176.600 -0.126 0.000 1.074 1045 E CA -0.305 56.021 56.400 -0.122 0.000 0.917 1045 E CB 0.503 30.196 29.700 -0.011 0.000 0.965 1045 E HN 0.287 nan 8.360 nan 0.000 0.433 1046 W N 2.424 123.699 121.300 -0.042 0.000 2.264 1046 W HA 0.035 4.695 4.660 0.000 0.000 0.331 1046 W C 0.189 176.727 176.519 0.030 0.000 1.364 1046 W CA -0.035 57.294 57.345 -0.026 0.000 1.253 1046 W CB 0.409 29.788 29.460 -0.135 0.000 1.215 1046 W HN 0.313 nan 8.180 nan 0.000 0.561 1047 Q N 2.692 122.651 119.800 0.265 0.000 2.316 1047 Q HA 0.222 4.562 4.340 0.000 0.000 0.264 1047 Q C -0.714 175.227 176.000 -0.098 0.000 0.987 1047 Q CA -1.146 54.693 55.803 0.061 0.000 0.852 1047 Q CB 2.251 30.937 28.738 -0.086 0.000 1.287 1047 Q HN 0.462 nan 8.270 nan 0.000 0.448 1048 Q N 1.743 121.469 119.800 -0.123 0.000 2.286 1048 Q HA 0.070 4.410 4.340 0.000 0.000 0.257 1048 Q C -0.015 175.661 176.000 -0.539 0.000 0.941 1048 Q CA 0.074 55.583 55.803 -0.491 0.000 0.912 1048 Q CB 0.626 29.145 28.738 -0.365 0.000 1.192 1048 Q HN 0.665 nan 8.270 nan 0.000 0.410 1049 H N 1.746 120.615 119.070 -0.335 0.000 2.788 1049 H HA 0.464 5.020 4.556 0.000 0.000 0.262 1049 H C -0.517 174.634 175.328 -0.296 0.000 0.968 1049 H CA 0.825 56.697 56.048 -0.294 0.000 1.218 1049 H CB 1.241 30.738 29.762 -0.441 0.000 1.443 1049 H HN 0.609 nan 8.280 nan 0.000 0.478 1050 A N 0.658 123.289 122.820 -0.314 0.000 2.605 1050 A HA 0.561 4.881 4.320 0.000 0.000 0.294 1050 A C -0.625 176.788 177.584 -0.285 0.000 1.062 1050 A CA -0.050 51.883 52.037 -0.174 0.000 0.682 1050 A CB 1.333 20.291 19.000 -0.069 0.000 1.278 1050 A HN 0.220 nan 8.150 nan 0.000 0.410 1054 V N 2.635 122.582 119.914 0.056 0.000 2.455 1054 V HA 0.405 4.525 4.120 0.000 0.000 0.273 1054 V C 1.022 177.138 176.094 0.036 0.000 1.045 1054 V CA -0.194 62.127 62.300 0.035 0.000 0.976 1054 V CB 1.350 33.194 31.823 0.035 0.000 0.993 1054 V HN 0.955 nan 8.190 nan 0.000 0.475 1055 S N 3.513 119.225 115.700 0.021 0.000 2.573 1055 S HA 0.015 4.485 4.470 0.000 0.000 0.277 1055 S C 1.495 176.105 174.600 0.018 0.000 1.346 1055 S CA 0.149 58.359 58.200 0.016 0.000 1.034 1055 S CB 0.573 63.778 63.200 0.007 0.000 0.879 1055 S HN 0.924 nan 8.310 nan 0.000 0.528 1056 E N 3.031 123.240 120.200 0.016 0.000 2.110 1056 E HA -0.149 4.201 4.350 0.000 0.000 0.193 1056 E C -0.098 176.510 176.600 0.013 0.000 0.988 1056 E CA 0.970 57.380 56.400 0.015 0.000 0.804 1056 E CB -0.422 29.285 29.700 0.011 0.000 0.745 1056 E HN 0.722 nan 8.360 nan 0.000 0.458 1057 N N 1.365 120.071 118.700 0.010 0.000 2.272 1057 N HA 0.352 5.093 4.740 0.000 0.000 0.305 1057 N C -2.816 172.699 175.510 0.009 0.000 1.103 1057 N CA -1.937 51.119 53.050 0.010 0.000 0.791 1057 N CB 1.492 39.984 38.487 0.008 0.000 1.356 1057 N HN -0.161 nan 8.380 nan 0.000 0.486 1058 P HA 0.017 nan 4.420 nan 0.000 0.267 1058 P C -2.418 174.887 177.300 0.009 0.000 1.195 1058 P CA -0.430 62.676 63.100 0.011 0.000 0.773 1058 P CB -0.243 31.466 31.700 0.015 0.000 0.837 1059 P HA 0.163 nan 4.420 nan 0.000 0.271 1059 P C -2.403 174.904 177.300 0.012 0.000 1.218 1059 P CA -1.369 61.734 63.100 0.005 0.000 0.780 1059 P CB -0.713 30.985 31.700 -0.003 0.000 0.901 1060 P HA 0.166 nan 4.420 nan 0.000 0.271 1060 P C -2.260 175.053 177.300 0.022 0.000 1.220 1060 P CA -1.305 61.804 63.100 0.015 0.000 0.768 1060 P CB -0.896 30.811 31.700 0.012 0.000 0.848 1061 P HA 0.175 nan 4.420 nan 0.000 0.266 1061 P C -2.312 175.013 177.300 0.042 0.000 1.215 1061 P CA -0.937 62.188 63.100 0.042 0.000 0.763 1061 P CB -0.773 30.953 31.700 0.042 0.000 0.806 1062 P HA 0.000 nan 4.420 nan 0.000 0.266 1062 P C 1.085 178.414 177.300 0.049 0.000 1.193 1062 P CA 0.266 63.394 63.100 0.047 0.000 0.770 1062 P CB 0.232 31.967 31.700 0.059 0.000 0.836 1063 T N -1.052 113.526 114.554 0.041 0.000 2.971 1063 T HA 0.149 4.499 4.350 0.000 0.000 0.252 1063 T C 0.583 175.305 174.700 0.038 0.000 1.022 1063 T CA -0.168 61.954 62.100 0.036 0.000 0.980 1063 T CB -0.284 68.601 68.868 0.028 0.000 1.044 1063 T HN 0.157 nan 8.240 nan 0.000 0.501 1064 L N 2.405 123.654 121.223 0.044 0.000 2.456 1064 L HA 0.618 4.958 4.340 0.000 0.000 0.272 1064 L C -0.190 176.704 176.870 0.040 0.000 1.189 1064 L CA 0.326 55.192 54.840 0.044 0.000 0.846 1064 L CB 1.173 43.269 42.059 0.061 0.000 1.111 1064 L HN 0.198 nan 8.230 nan 0.000 0.475 1065 S N 2.577 118.287 115.700 0.017 0.000 2.564 1065 S HA 0.840 5.310 4.470 0.000 0.000 0.274 1065 S C -1.480 173.088 174.600 -0.053 0.000 1.124 1065 S CA -0.579 57.619 58.200 -0.004 0.000 0.869 1065 S CB 1.632 64.830 63.200 -0.003 0.000 1.105 1065 S HN 0.468 nan 8.310 nan 0.000 0.472 1066 V N 3.006 122.860 119.914 -0.099 0.000 2.638 1066 V HA 0.388 4.508 4.120 0.000 0.000 0.306 1066 V C -0.770 175.210 176.094 -0.189 0.000 1.052 1066 V CA -0.897 61.288 62.300 -0.191 0.000 0.885 1066 V CB 1.982 33.592 31.823 -0.355 0.000 0.999 1066 V HN 0.900 nan 8.190 nan 0.000 0.424 1067 D N 4.676 124.969 120.400 -0.178 0.000 2.435 1067 D HA 0.133 4.773 4.640 0.000 0.000 0.230 1067 D C 1.255 177.407 176.300 -0.247 0.000 1.215 1067 D CA -0.220 53.678 54.000 -0.171 0.000 0.947 1067 D CB 0.630 41.356 40.800 -0.124 0.000 1.048 1067 D HN 0.316 nan 8.370 nan 0.000 0.512 1068 I N 4.772 125.158 120.570 -0.306 0.000 2.091 1068 I HA -0.226 3.944 4.170 0.000 0.000 0.239 1068 I C -0.604 175.279 176.117 -0.390 0.000 1.061 1068 I CA 1.183 62.214 61.300 -0.448 0.000 1.317 1068 I CB -2.347 35.314 38.000 -0.566 0.000 1.031 1068 I HN 0.363 nan 8.210 nan 0.000 0.401 1069 P HA -0.129 nan 4.420 nan 0.000 0.216 1069 P C 1.652 178.834 177.300 -0.197 0.000 1.150 1069 P CA 2.097 65.072 63.100 -0.208 0.000 0.843 1069 P CB -0.017 31.608 31.700 -0.125 0.000 0.787 1070 A N -1.007 121.707 122.820 -0.177 0.000 1.929 1070 A HA -0.121 4.199 4.320 0.000 0.000 0.216 1070 A C 2.132 179.616 177.584 -0.166 0.000 1.176 1070 A CA 1.142 53.094 52.037 -0.142 0.000 0.628 1070 A CB -1.570 17.363 19.000 -0.112 0.000 0.816 1070 A HN 0.153 nan 8.150 nan 0.000 0.444 1071 L N -0.330 120.756 121.223 -0.229 0.000 2.046 1071 L HA -0.167 4.173 4.340 0.000 0.000 0.208 1071 L C 2.414 179.117 176.870 -0.278 0.000 1.077 1071 L CA 2.147 56.844 54.840 -0.239 0.000 0.747 1071 L CB -0.628 41.234 42.059 -0.328 0.000 0.896 1071 L HN 0.444 nan 8.230 nan 0.000 0.432 1072 C N -0.313 118.732 119.300 -0.425 0.000 2.422 1072 C HA -0.115 4.345 4.460 0.000 0.000 0.279 1072 C C 2.551 177.384 174.990 -0.261 0.000 1.305 1072 C CA 0.784 59.454 59.018 -0.580 0.000 1.757 1072 C CB -0.973 26.269 27.740 -0.830 0.000 1.962 1072 C HN 0.575 nan 8.230 nan 0.000 0.499 1073 E N 0.100 120.200 120.200 -0.166 0.000 2.150 1073 E HA -0.201 4.149 4.350 0.000 0.000 0.193 1073 E C 2.070 178.647 176.600 -0.037 0.000 0.985 1073 E CA 0.918 57.276 56.400 -0.071 0.000 0.814 1073 E CB -0.117 29.546 29.700 -0.062 0.000 0.752 1073 E HN 0.708 nan 8.360 nan 0.000 0.466 1074 Q N -0.263 119.505 119.800 -0.052 0.000 2.425 1074 Q HA 0.040 4.380 4.340 0.000 0.000 0.204 1074 Q C -0.237 175.771 176.000 0.015 0.000 0.933 1074 Q CA 0.106 55.899 55.803 -0.017 0.000 0.939 1074 Q CB 0.484 29.209 28.738 -0.022 0.000 1.044 1074 Q HN 0.057 nan 8.270 nan 0.000 0.513 1075 L N -0.244 120.993 121.223 0.022 0.000 2.313 1075 L HA 0.379 4.719 4.340 0.000 0.000 0.268 1075 L C -0.156 176.821 176.870 0.177 0.000 1.010 1075 L CA -0.569 54.332 54.840 0.101 0.000 0.814 1075 L CB 1.421 43.553 42.059 0.121 0.000 1.304 1075 L HN -0.133 nan 8.230 nan 0.000 0.441 1076 R N 1.936 122.552 120.500 0.193 0.000 2.229 1076 R HA 0.446 4.786 4.340 0.000 0.000 0.328 1076 R C -2.434 174.001 176.300 0.225 0.000 1.009 1076 R CA -1.587 54.619 56.100 0.176 0.000 0.864 1076 R CB 1.251 31.603 30.300 0.085 0.000 1.085 1076 R HN 0.314 nan 8.270 nan 0.000 0.453 1077 P HA 0.114 nan 4.420 nan 0.000 0.275 1077 P C -1.225 176.031 177.300 -0.074 0.000 1.227 1077 P CA -0.311 62.753 63.100 -0.059 0.000 0.781 1077 P CB 0.702 32.365 31.700 -0.062 0.000 0.906 1078 L N -0.676 120.463 121.223 -0.139 0.000 2.354 1078 L HA 0.705 5.045 4.340 0.000 0.000 0.264 1078 L C -0.600 176.217 176.870 -0.088 0.000 1.008 1078 L CA -1.089 53.711 54.840 -0.067 0.000 0.819 1078 L CB 0.961 43.028 42.059 0.013 0.000 1.339 1078 L HN -0.024 nan 8.230 nan 0.000 0.420 1079 D N 0.802 121.172 120.400 -0.051 0.000 2.455 1079 D HA 0.142 4.782 4.640 0.000 0.000 0.241 1079 D C 1.339 177.617 176.300 -0.035 0.000 1.138 1079 D CA 0.842 54.815 54.000 -0.046 0.000 0.877 1079 D CB 1.553 42.337 40.800 -0.027 0.000 1.187 1079 D HN 0.918 nan 8.370 nan 0.000 0.451 1080 T N -1.178 113.351 114.554 -0.042 0.000 2.867 1080 T HA -0.185 4.165 4.350 0.000 0.000 0.268 1080 T C 1.076 175.778 174.700 0.004 0.000 1.057 1080 T CA 0.785 62.873 62.100 -0.020 0.000 1.136 1080 T CB -0.052 68.805 68.868 -0.017 0.000 0.874 1080 T HN 0.255 nan 8.240 nan 0.000 0.466 1081 D N 1.871 122.273 120.400 0.003 0.000 2.133 1081 D HA -0.121 4.519 4.640 0.000 0.000 0.195 1081 D C 2.251 178.554 176.300 0.005 0.000 0.997 1081 D CA 1.886 55.892 54.000 0.011 0.000 0.840 1081 D CB -1.050 39.754 40.800 0.007 0.000 0.947 1081 D HN 0.478 nan 8.370 nan 0.000 0.452 1082 T N 1.410 115.969 114.554 0.008 0.000 2.720 1082 T HA -0.099 4.251 4.350 0.000 0.000 0.268 1082 T C 2.261 176.961 174.700 -0.000 0.000 1.037 1082 T CA 0.633 62.754 62.100 0.035 0.000 1.144 1082 T CB -0.268 68.645 68.868 0.076 0.000 0.864 1082 T HN 0.157 nan 8.240 nan 0.000 0.444 1083 L N 0.651 121.830 121.223 -0.073 0.000 2.072 1083 L HA -0.073 4.267 4.340 0.000 0.000 0.205 1083 L C 2.967 179.540 176.870 -0.495 0.000 1.079 1083 L CA 1.157 55.800 54.840 -0.328 0.000 0.752 1083 L CB -1.087 40.827 42.059 -0.241 0.000 0.906 1083 L HN 0.286 nan 8.230 nan 0.000 0.436 1084 T N -0.860 113.627 114.554 -0.113 0.000 2.737 1084 T HA -0.291 4.059 4.350 0.000 0.000 0.269 1084 T C 1.721 176.434 174.700 0.021 0.000 1.040 1084 T CA 1.732 63.879 62.100 0.079 0.000 1.142 1084 T CB -0.187 68.752 68.868 0.119 0.000 0.861 1084 T HN 0.376 nan 8.240 nan 0.000 0.456 1085 E N 0.263 120.446 120.200 -0.029 0.000 2.072 1085 E HA -0.117 4.233 4.350 0.000 0.000 0.191 1085 E C 2.111 178.695 176.600 -0.026 0.000 0.985 1085 E CA 0.736 57.133 56.400 -0.005 0.000 0.801 1085 E CB -0.037 29.668 29.700 0.009 0.000 0.750 1085 E HN 0.315 nan 8.360 nan 0.000 0.452 1086 I N 0.833 121.324 120.570 -0.131 0.000 2.127 1086 I HA -0.292 3.878 4.170 0.000 0.000 0.241 1086 I C 2.253 178.351 176.117 -0.032 0.000 1.075 1086 I CA 1.514 62.726 61.300 -0.146 0.000 1.334 1086 I CB -1.558 36.222 38.000 -0.365 0.000 1.040 1086 I HN 0.229 nan 8.210 nan 0.000 0.405 1087 Y N 1.339 121.682 120.300 0.071 0.000 2.128 1087 Y HA -0.128 4.422 4.550 0.000 0.000 0.284 1087 Y C 2.775 178.692 175.900 0.028 0.000 1.154 1087 Y CA 0.852 58.996 58.100 0.074 0.000 1.149 1087 Y CB -1.571 36.952 38.460 0.105 0.000 0.976 1087 Y HN 0.151 nan 8.280 nan 0.000 0.505 1088 A N 0.002 122.918 122.820 0.160 0.000 1.978 1088 A HA -0.218 4.102 4.320 0.000 0.000 0.220 1088 A C 2.417 180.040 177.584 0.065 0.000 1.170 1088 A CA 2.204 54.287 52.037 0.077 0.000 0.636 1088 A CB -1.084 17.952 19.000 0.060 0.000 0.810 1088 A HN 0.511 nan 8.150 nan 0.000 0.448 1089 S N -0.044 115.704 115.700 0.081 0.000 2.522 1089 S HA 0.034 4.504 4.470 0.000 0.000 0.227 1089 S C 1.259 175.924 174.600 0.108 0.000 0.986 1089 S CA 0.790 59.040 58.200 0.083 0.000 0.929 1089 S CB -0.655 62.593 63.200 0.080 0.000 0.769 1089 S HN 0.890 nan 8.310 nan 0.000 0.529 1090 I N -0.819 119.834 120.570 0.138 0.000 3.889 1090 I HA 0.410 4.580 4.170 0.000 0.000 0.332 1090 I C 0.286 176.448 176.117 0.075 0.000 1.493 1090 I CA -0.126 61.271 61.300 0.161 0.000 1.158 1090 I CB -0.398 37.765 38.000 0.272 0.000 1.117 1090 I HN 0.226 nan 8.210 nan 0.000 0.411 1091 S N 0.443 116.137 115.700 -0.009 0.000 3.631 1091 S HA -0.206 4.264 4.470 0.000 0.000 0.366 1091 S C -0.327 174.089 174.600 -0.306 0.000 0.993 1091 S CA 0.728 58.834 58.200 -0.157 0.000 1.167 1091 S CB -2.547 60.526 63.200 -0.212 0.000 0.909 1091 S HN 0.673 nan 8.310 nan 0.000 0.478 1092 L N 0.728 121.853 121.223 -0.164 0.000 2.356 1092 L HA 0.883 5.224 4.340 0.000 0.000 0.277 1092 L C -0.757 175.956 176.870 -0.263 0.000 0.996 1092 L CA -0.778 53.883 54.840 -0.298 0.000 0.822 1092 L CB 2.210 44.196 42.059 -0.122 0.000 1.256 1092 L HN 0.294 nan 8.230 nan 0.000 0.413 1093 V N 5.455 125.131 119.914 -0.395 0.000 2.623 1093 V HA 0.398 4.518 4.120 0.000 0.000 0.304 1093 V C -1.124 174.786 176.094 -0.307 0.000 1.054 1093 V CA -0.566 61.589 62.300 -0.242 0.000 0.882 1093 V CB 1.572 33.334 31.823 -0.102 0.000 1.002 1093 V HN 0.580 nan 8.190 nan 0.000 0.424 1094 Y N 2.650 122.969 120.300 0.032 0.000 2.367 1094 Y HA 0.626 5.177 4.550 0.000 0.000 0.342 1094 Y C 1.130 177.070 175.900 0.067 0.000 0.979 1094 Y CA -0.167 57.968 58.100 0.057 0.000 1.161 1094 Y CB 1.646 40.136 38.460 0.049 0.000 1.155 1094 Y HN 0.778 nan 8.280 nan 0.000 0.503 1095 G N 4.164 113.095 108.800 0.217 0.000 2.588 1095 G HA2 0.380 4.340 3.960 0.000 0.000 0.281 1095 G HA3 0.380 4.340 3.960 0.000 0.000 0.281 1095 G C -2.565 172.428 174.900 0.155 0.000 1.236 1095 G CA -1.551 43.642 45.100 0.154 0.000 0.969 1095 G HN 0.299 nan 8.290 nan 0.000 0.504 1099 Q N 0.798 120.615 119.800 0.027 0.000 2.641 1099 Q HA 0.425 4.765 4.340 0.000 0.000 0.225 1099 Q C 1.104 177.065 176.000 -0.065 0.000 1.309 1099 Q CA 0.503 56.294 55.803 -0.020 0.000 0.935 1099 Q CB 0.765 29.518 28.738 0.026 0.000 1.557 1099 Q HN 0.392 nan 8.270 nan 0.000 0.563 1100 A N 1.835 124.581 122.820 -0.123 0.000 2.343 1100 A HA 0.149 4.469 4.320 0.000 0.000 0.223 1100 A C 0.492 177.976 177.584 -0.166 0.000 1.214 1100 A CA -0.132 51.822 52.037 -0.138 0.000 0.900 1100 A CB 0.869 19.778 19.000 -0.151 0.000 0.942 1100 A HN 0.395 nan 8.150 nan 0.000 0.507 1101 V N 1.358 121.182 119.914 -0.151 0.000 2.339 1101 V HA 0.176 4.296 4.120 0.000 0.000 0.261 1101 V C 1.417 177.440 176.094 -0.120 0.000 1.058 1101 V CA -0.107 62.108 62.300 -0.141 0.000 0.897 1101 V CB 0.458 32.216 31.823 -0.107 0.000 1.052 1101 V HN 0.625 nan 8.190 nan 0.000 0.480 1102 R N 3.227 123.645 120.500 -0.137 0.000 2.073 1102 R HA 0.064 4.405 4.340 0.000 0.000 0.229 1102 R C 0.847 177.061 176.300 -0.143 0.000 1.120 1102 R CA 1.099 57.129 56.100 -0.116 0.000 0.967 1102 R CB 0.336 30.572 30.300 -0.107 0.000 0.862 1102 R HN 0.761 nan 8.270 nan 0.000 0.436 1103 Q N -1.532 118.151 119.800 -0.196 0.000 2.435 1103 Q HA 0.549 4.889 4.340 0.000 0.000 0.282 1103 Q C -2.162 173.551 176.000 -0.478 0.000 1.020 1103 Q CA -0.758 54.805 55.803 -0.400 0.000 0.820 1103 Q CB 2.395 30.788 28.738 -0.575 0.000 1.436 1103 Q HN 0.245 nan 8.270 nan 0.000 0.395 1104 A N 2.314 124.776 122.820 -0.597 0.000 2.414 1104 A HA 0.828 5.148 4.320 0.000 0.000 0.306 1104 A C -1.802 175.502 177.584 -0.467 0.000 1.054 1104 A CA -0.498 51.343 52.037 -0.327 0.000 0.724 1104 A CB 1.223 20.156 19.000 -0.113 0.000 1.267 1104 A HN 0.618 nan 8.150 nan 0.000 0.418 1105 W N 1.118 122.470 121.300 0.087 0.000 2.864 1105 W HA 0.714 5.375 4.660 0.000 0.000 0.343 1105 W C -0.874 175.700 176.519 0.091 0.000 1.109 1105 W CA -0.591 56.803 57.345 0.081 0.000 1.192 1105 W CB 2.111 31.614 29.460 0.072 0.000 1.426 1105 W HN 0.645 nan 8.180 nan 0.000 0.529 1106 I N 0.642 121.399 120.570 0.311 0.000 2.722 1106 I HA 0.637 4.807 4.170 0.000 0.000 0.295 1106 I C 0.006 176.226 176.117 0.172 0.000 1.161 1106 I CA -0.184 61.250 61.300 0.223 0.000 1.032 1106 I CB 2.009 40.143 38.000 0.222 0.000 1.244 1106 I HN 0.446 nan 8.210 nan 0.000 0.421 1107 G N 3.955 112.838 108.800 0.138 0.000 3.016 1107 G HA2 0.314 4.274 3.960 0.000 0.000 0.270 1107 G HA3 0.314 4.274 3.960 0.000 0.000 0.270 1107 G C 0.125 175.070 174.900 0.076 0.000 1.352 1107 G CA -0.171 44.987 45.100 0.097 0.000 1.060 1107 G HN 0.569 nan 8.290 nan 0.000 0.538 1108 E N -0.234 119.998 120.200 0.053 0.000 2.072 1108 E HA -0.100 4.250 4.350 0.000 0.000 0.191 1108 E C 1.927 178.549 176.600 0.038 0.000 0.985 1108 E CA 1.696 58.120 56.400 0.039 0.000 0.801 1108 E CB 0.217 29.933 29.700 0.026 0.000 0.750 1108 E HN 0.785 nan 8.360 nan 0.000 0.452 1109 E N -0.329 119.892 120.200 0.036 0.000 2.572 1109 E HA 0.051 4.401 4.350 0.000 0.000 0.220 1109 E C 0.365 176.969 176.600 0.007 0.000 0.945 1109 E CA -0.001 56.412 56.400 0.022 0.000 1.070 1109 E CB 0.494 30.204 29.700 0.017 0.000 1.090 1109 E HN -0.003 nan 8.360 nan 0.000 0.506 1110 T N -0.604 113.969 114.554 0.032 0.000 2.930 1110 T HA 0.652 5.002 4.350 0.000 0.000 0.290 1110 T C -0.200 174.545 174.700 0.075 0.000 1.052 1110 T CA -0.445 61.667 62.100 0.020 0.000 1.017 1110 T CB 1.870 70.798 68.868 0.100 0.000 1.137 1110 T HN 0.160 nan 8.240 nan 0.000 0.511 1111 S N 0.757 116.502 115.700 0.075 0.000 2.564 1111 S HA 0.776 5.246 4.470 0.000 0.000 0.274 1111 S C -1.624 173.130 174.600 0.256 0.000 1.124 1111 S CA -0.906 57.385 58.200 0.152 0.000 0.869 1111 S CB 1.758 65.005 63.200 0.079 0.000 1.105 1111 S HN 1.010 nan 8.310 nan 0.000 0.472 1112 L N 2.016 123.438 121.223 0.332 0.000 2.436 1112 L HA 0.705 5.045 4.340 0.000 0.000 0.268 1112 L C -1.877 175.275 176.870 0.469 0.000 0.974 1112 L CA -0.593 54.496 54.840 0.415 0.000 0.826 1112 L CB 1.760 44.037 42.059 0.363 0.000 1.291 1112 L HN 0.899 nan 8.230 nan 0.000 0.406 1113 L N 3.846 125.302 121.223 0.388 0.000 2.341 1113 L HA 0.537 4.877 4.340 0.000 0.000 0.278 1113 L C -0.376 176.663 176.870 0.282 0.000 1.005 1113 L CA -0.549 54.456 54.840 0.275 0.000 0.818 1113 L CB 1.998 44.120 42.059 0.106 0.000 1.259 1113 L HN 0.623 nan 8.230 nan 0.000 0.418 1114 E N 4.033 124.363 120.200 0.217 0.000 2.130 1114 E HA 0.466 4.816 4.350 0.000 0.000 0.284 1114 E C -1.202 175.225 176.600 -0.288 0.000 1.018 1114 E CA -0.459 55.878 56.400 -0.104 0.000 0.817 1114 E CB 0.998 30.764 29.700 0.109 0.000 1.078 1114 E HN 0.428 nan 8.360 nan 0.000 0.396 1115 I N 4.444 124.688 120.570 -0.544 0.000 2.474 1115 I HA 0.280 4.450 4.170 0.000 0.000 0.294 1115 I C -0.247 175.530 176.117 -0.566 0.000 1.005 1115 I CA -0.445 60.491 61.300 -0.605 0.000 1.113 1115 I CB 1.767 39.197 38.000 -0.950 0.000 1.289 1115 I HN 0.572 nan 8.210 nan 0.000 0.436 1116 E N 4.482 124.489 120.200 -0.321 0.000 2.433 1116 E HA 0.577 4.927 4.350 0.000 0.000 0.273 1116 E C -1.499 175.038 176.600 -0.105 0.000 0.950 1116 E CA -1.027 55.266 56.400 -0.179 0.000 0.796 1116 E CB 1.824 31.447 29.700 -0.128 0.000 1.330 1116 E HN 0.150 nan 8.360 nan 0.000 0.455 1117 V N 2.398 122.285 119.914 -0.045 0.000 2.479 1117 V HA 0.184 4.304 4.120 0.000 0.000 0.281 1117 V C -2.026 174.039 176.094 -0.049 0.000 1.031 1117 V CA -1.167 61.108 62.300 -0.042 0.000 1.038 1117 V CB 0.168 31.976 31.823 -0.025 0.000 0.981 1117 V HN 0.627 nan 8.190 nan 0.000 0.478 1118 P HA 0.135 nan 4.420 nan 0.000 0.267 1118 P C 0.604 177.897 177.300 -0.011 0.000 1.205 1118 P CA -0.125 62.956 63.100 -0.032 0.000 0.765 1118 P CB 0.475 32.160 31.700 -0.024 0.000 0.828 1119 K N 2.634 123.031 120.400 -0.006 0.000 2.152 1119 K HA -0.167 4.153 4.320 0.000 0.000 0.206 1119 K C 1.824 178.433 176.600 0.015 0.000 1.048 1119 K CA 1.735 58.022 56.287 -0.000 0.000 0.933 1119 K CB -0.442 32.052 32.500 -0.010 0.000 0.721 1119 K HN 0.455 nan 8.250 nan 0.000 0.447 1120 A N 1.032 123.868 122.820 0.027 0.000 2.014 1120 A HA -0.084 4.236 4.320 0.000 0.000 0.218 1120 A C 2.026 179.709 177.584 0.164 0.000 1.163 1120 A CA 0.926 52.995 52.037 0.054 0.000 0.652 1120 A CB -0.214 18.823 19.000 0.061 0.000 0.808 1120 A HN 0.235 nan 8.150 nan 0.000 0.449 1121 L N -1.149 120.143 121.223 0.115 0.000 2.307 1121 L HA 0.278 4.618 4.340 0.000 0.000 0.211 1121 L C 2.511 179.433 176.870 0.086 0.000 1.099 1121 L CA 1.427 56.318 54.840 0.085 0.000 0.816 1121 L CB -0.585 41.414 42.059 -0.100 0.000 0.952 1121 L HN 0.321 nan 8.230 nan 0.000 0.455 1122 A N 1.047 123.918 122.820 0.085 0.000 1.935 1122 A HA -0.384 3.936 4.320 0.000 0.000 0.224 1122 A C 2.190 179.849 177.584 0.126 0.000 1.324 1122 A CA 2.758 54.839 52.037 0.074 0.000 0.686 1122 A CB -1.758 17.283 19.000 0.070 0.000 0.837 1122 A HN 0.743 nan 8.150 nan 0.000 0.481 1123 F N -0.906 119.015 119.950 -0.049 0.000 2.546 1123 F HA 0.011 4.538 4.527 0.000 0.000 0.298 1123 F C 1.897 177.674 175.800 -0.038 0.000 1.120 1123 F CA 1.079 59.057 58.000 -0.036 0.000 1.456 1123 F CB -0.180 38.807 39.000 -0.021 0.000 1.088 1123 F HN 0.290 nan 8.300 nan 0.000 0.572 1124 Q N 1.162 120.676 119.800 -0.477 0.000 2.402 1124 Q HA 0.234 4.574 4.340 0.000 0.000 0.206 1124 Q C 0.701 176.550 176.000 -0.251 0.000 0.919 1124 Q CA -0.126 55.364 55.803 -0.521 0.000 0.923 1124 Q CB 0.404 28.875 28.738 -0.445 0.000 1.048 1124 Q HN 0.437 nan 8.270 nan 0.000 0.515 1125 L N 0.647 121.758 121.223 -0.188 0.000 2.485 1125 L HA 0.088 4.428 4.340 0.000 0.000 0.275 1125 L C 0.298 177.113 176.870 -0.092 0.000 1.207 1125 L CA -0.020 54.756 54.840 -0.106 0.000 0.855 1125 L CB 0.471 42.478 42.059 -0.087 0.000 1.114 1125 L HN 0.049 nan 8.230 nan 0.000 0.485 1126 A N 1.847 124.621 122.820 -0.075 0.000 3.165 1126 A HA 0.499 4.819 4.320 0.000 0.000 0.212 1126 A C 0.746 178.289 177.584 -0.068 0.000 0.935 1126 A CA 0.224 52.186 52.037 -0.126 0.000 1.100 1126 A CB 0.259 19.097 19.000 -0.271 0.000 1.260 1126 A HN 1.018 nan 8.150 nan 0.000 0.532 1127 G N 0.665 109.461 108.800 -0.006 0.000 2.168 1127 G HA2 -0.287 3.673 3.960 0.000 0.000 0.263 1127 G HA3 -0.287 3.673 3.960 0.000 0.000 0.263 1127 G C 0.104 175.051 174.900 0.079 0.000 0.977 1127 G CA 0.455 45.576 45.100 0.036 0.000 0.659 1127 G HN 1.152 nan 8.290 nan 0.000 0.533 1128 E N 0.698 120.958 120.200 0.100 0.000 2.413 1128 E HA 0.204 4.554 4.350 0.000 0.000 0.263 1128 E C -1.228 175.393 176.600 0.034 0.000 1.015 1128 E CA -0.755 55.702 56.400 0.094 0.000 0.916 1128 E CB 0.649 30.409 29.700 0.100 0.000 0.947 1128 E HN 0.173 nan 8.360 nan 0.000 0.440 1129 P HA -0.032 nan 4.420 nan 0.000 0.216 1129 P C 0.348 177.638 177.300 -0.016 0.000 1.154 1129 P CA 1.341 64.440 63.100 -0.002 0.000 0.865 1129 P CB 0.185 31.876 31.700 -0.015 0.000 0.789 1130 I N -2.693 117.860 120.570 -0.028 0.000 2.649 1130 I HA 0.207 4.377 4.170 0.000 0.000 0.289 1130 I C -0.793 175.299 176.117 -0.042 0.000 1.222 1130 I CA -1.059 60.220 61.300 -0.036 0.000 1.046 1130 I CB 1.658 39.613 38.000 -0.074 0.000 1.272 1130 I HN -0.117 nan 8.210 nan 0.000 0.425 1131 H N 8.383 127.381 119.070 -0.120 0.000 2.629 1131 H HA 0.306 4.862 4.556 0.000 0.000 0.357 1131 H C -2.054 173.115 175.328 -0.266 0.000 1.121 1131 H CA -1.127 54.795 56.048 -0.210 0.000 1.406 1131 H CB 2.004 31.613 29.762 -0.255 0.000 1.456 1131 H HN 0.405 nan 8.280 nan 0.000 0.579 1132 P HA -0.234 nan 4.420 nan 0.000 0.217 1132 P C 1.744 178.872 177.300 -0.285 0.000 1.158 1132 P CA 1.313 64.111 63.100 -0.503 0.000 0.887 1132 P CB 0.195 31.422 31.700 -0.790 0.000 0.792 1133 V N -1.006 118.796 119.914 -0.188 0.000 2.332 1133 V HA -0.243 3.877 4.120 0.000 0.000 0.248 1133 V C 2.448 178.504 176.094 -0.064 0.000 1.055 1133 V CA 1.785 64.020 62.300 -0.108 0.000 1.038 1133 V CB -1.290 30.463 31.823 -0.116 0.000 0.651 1133 V HN 0.085 nan 8.190 nan 0.000 0.450 1134 L N -0.855 120.368 121.223 0.001 0.000 2.109 1134 L HA -0.058 4.282 4.340 0.000 0.000 0.207 1134 L C 2.329 179.268 176.870 0.114 0.000 1.086 1134 L CA 1.365 56.266 54.840 0.102 0.000 0.760 1134 L CB -0.397 41.797 42.059 0.225 0.000 0.910 1134 L HN 0.279 nan 8.230 nan 0.000 0.437 1135 I N 0.088 120.665 120.570 0.012 0.000 2.439 1135 I HA -0.279 3.892 4.170 0.000 0.000 0.251 1135 I C 2.075 178.149 176.117 -0.072 0.000 1.139 1135 I CA 1.400 62.682 61.300 -0.030 0.000 1.438 1135 I CB 0.091 38.049 38.000 -0.071 0.000 1.085 1135 I HN 0.275 nan 8.210 nan 0.000 0.427 1136 D N 0.894 121.241 120.400 -0.088 0.000 2.117 1136 D HA -0.168 4.472 4.640 0.000 0.000 0.198 1136 D C 2.178 178.412 176.300 -0.110 0.000 0.982 1136 D CA 1.464 55.407 54.000 -0.095 0.000 0.828 1136 D CB 0.023 40.768 40.800 -0.090 0.000 0.967 1136 D HN 0.406 nan 8.370 nan 0.000 0.464 1137 A N -0.328 122.420 122.820 -0.121 0.000 1.978 1137 A HA -0.196 4.124 4.320 0.000 0.000 0.220 1137 A C 2.452 179.978 177.584 -0.097 0.000 1.170 1137 A CA 1.486 53.428 52.037 -0.159 0.000 0.636 1137 A CB -1.031 17.872 19.000 -0.161 0.000 0.810 1137 A HN 0.509 nan 8.150 nan 0.000 0.448 1138 C N -0.425 118.848 119.300 -0.045 0.000 2.422 1138 C HA -0.031 4.429 4.460 0.000 0.000 0.286 1138 C C 2.638 177.595 174.990 -0.054 0.000 1.412 1138 C CA 1.425 60.436 59.018 -0.012 0.000 1.786 1138 C CB -1.500 26.248 27.740 0.013 0.000 1.835 1138 C HN 0.793 nan 8.230 nan 0.000 0.533 1139 T N -2.783 111.696 114.554 -0.126 0.000 3.122 1139 T HA 0.127 4.477 4.350 0.000 0.000 0.250 1139 T C 1.364 176.126 174.700 0.104 0.000 1.067 1139 T CA 0.122 62.140 62.100 -0.137 0.000 0.966 1139 T CB -0.275 68.249 68.868 -0.573 0.000 1.002 1139 T HN 0.383 nan 8.240 nan 0.000 0.542 1140 R N -0.224 120.306 120.500 0.050 0.000 2.297 1140 R HA 0.499 4.839 4.340 0.000 0.000 0.197 1140 R C -0.367 176.022 176.300 0.148 0.000 0.943 1140 R CA 0.077 56.235 56.100 0.097 0.000 1.038 1140 R CB 0.084 30.371 30.300 -0.020 0.000 0.957 1140 R HN 0.331 nan 8.270 nan 0.000 0.484 1141 L N -0.500 120.749 121.223 0.044 0.000 2.472 1141 L HA 0.442 4.782 4.340 0.000 0.000 0.260 1141 L C -0.909 175.858 176.870 -0.172 0.000 0.963 1141 L CA -0.284 54.531 54.840 -0.041 0.000 0.829 1141 L CB 2.204 44.273 42.059 0.016 0.000 1.348 1141 L HN 0.063 nan 8.230 nan 0.000 0.408 1142 T N 0.576 114.975 114.554 -0.260 0.000 2.901 1142 T HA 0.651 5.001 4.350 0.000 0.000 0.293 1142 T C -2.565 172.056 174.700 -0.131 0.000 1.084 1142 T CA -1.777 60.144 62.100 -0.298 0.000 1.008 1142 T CB 1.903 70.456 68.868 -0.525 0.000 1.170 1142 T HN 0.415 nan 8.240 nan 0.000 0.509 1143 P HA 0.128 nan 4.420 nan 0.000 0.237 1143 P C 0.395 177.731 177.300 0.060 0.000 1.178 1143 P CA 0.630 63.744 63.100 0.024 0.000 0.766 1143 P CB -0.032 31.679 31.700 0.019 0.000 0.876 1144 D N -1.704 118.709 120.400 0.022 0.000 2.535 1144 D HA 0.030 4.670 4.640 0.000 0.000 0.229 1144 D C 1.351 177.703 176.300 0.087 0.000 1.238 1144 D CA -0.428 53.620 54.000 0.080 0.000 0.824 1144 D CB -0.881 39.986 40.800 0.112 0.000 1.045 1144 D HN -0.025 nan 8.370 nan 0.000 0.500 1145 L N -0.355 120.816 121.223 -0.088 0.000 2.263 1145 L HA -0.058 4.282 4.340 0.000 0.000 0.216 1145 L C 1.342 178.056 176.870 -0.261 0.000 1.111 1145 L CA 1.532 56.232 54.840 -0.233 0.000 0.773 1145 L CB -0.477 41.306 42.059 -0.460 0.000 0.906 1145 L HN -0.025 nan 8.230 nan 0.000 0.439 1146 F N -0.483 119.469 119.950 0.003 0.000 2.387 1146 F HA -0.039 4.488 4.527 0.000 0.000 0.294 1146 F C 1.671 177.423 175.800 -0.081 0.000 1.093 1146 F CA 0.469 58.451 58.000 -0.031 0.000 1.420 1146 F CB -0.243 38.731 39.000 -0.045 0.000 1.086 1146 F HN 0.210 nan 8.300 nan 0.000 0.531 1147 D N 0.030 120.416 120.400 -0.023 0.000 2.504 1147 D HA 0.034 4.674 4.640 0.000 0.000 0.243 1147 D C -0.493 175.354 176.300 -0.755 0.000 1.203 1147 D CA 0.510 54.315 54.000 -0.326 0.000 0.847 1147 D CB -0.692 39.875 40.800 -0.389 0.000 0.973 1147 D HN 0.159 nan 8.370 nan 0.000 0.490 1148 F N -0.103 119.834 119.950 -0.020 0.000 2.608 1148 F HA 0.246 4.773 4.527 0.000 0.000 0.309 1148 F C 0.818 176.629 175.800 0.018 0.000 1.103 1148 F CA -0.822 57.160 58.000 -0.031 0.000 0.954 1148 F CB 2.069 40.951 39.000 -0.196 0.000 1.267 1148 F HN -0.136 nan 8.300 nan 0.000 0.444 1149 S N -0.156 115.727 115.700 0.305 0.000 4.002 1149 S HA 0.463 4.933 4.470 0.000 0.000 0.167 1149 S C -0.328 174.417 174.600 0.242 0.000 0.914 1149 S CA -0.303 58.125 58.200 0.381 0.000 1.110 1149 S CB 0.653 64.258 63.200 0.675 0.000 1.714 1149 S HN 0.353 nan 8.310 nan 0.000 0.858 1150 S N 1.704 117.547 115.700 0.239 0.000 2.503 1150 S HA 0.554 5.024 4.470 0.000 0.000 0.301 1150 S C -1.554 173.118 174.600 0.119 0.000 1.087 1150 S CA -0.522 57.765 58.200 0.144 0.000 1.042 1150 S CB 1.465 64.731 63.200 0.110 0.000 1.043 1150 S HN 0.434 nan 8.310 nan 0.000 0.489 1151 D N 2.100 122.552 120.400 0.087 0.000 2.994 1151 D HA 0.143 4.783 4.640 0.000 0.000 0.240 1151 D C 0.955 177.290 176.300 0.058 0.000 1.195 1151 D CA 0.163 54.206 54.000 0.072 0.000 0.957 1151 D CB -0.074 40.761 40.800 0.058 0.000 1.105 1151 D HN 0.490 nan 8.370 nan 0.000 0.477 1152 S N -1.575 114.161 115.700 0.061 0.000 2.512 1152 S HA 0.283 4.753 4.470 0.000 0.000 0.216 1152 S C 1.692 176.328 174.600 0.060 0.000 1.006 1152 S CA 0.222 58.450 58.200 0.046 0.000 0.915 1152 S CB 0.831 64.048 63.200 0.029 0.000 0.824 1152 S HN 0.306 nan 8.310 nan 0.000 0.497 1153 G N 0.917 109.763 108.800 0.077 0.000 2.176 1153 G HA2 -0.238 3.722 3.960 0.000 0.000 0.253 1153 G HA3 -0.238 3.722 3.960 0.000 0.000 0.253 1153 G C 0.053 175.030 174.900 0.129 0.000 0.979 1153 G CA 0.021 45.181 45.100 0.099 0.000 0.641 1153 G HN 0.625 nan 8.290 nan 0.000 0.530 1154 V N 1.571 121.534 119.914 0.082 0.000 2.572 1154 V HA 0.487 4.607 4.120 0.000 0.000 0.291 1154 V C 0.783 176.858 176.094 -0.031 0.000 1.039 1154 V CA -0.331 62.006 62.300 0.062 0.000 1.055 1154 V CB 0.878 32.659 31.823 -0.070 0.000 0.969 1154 V HN 0.358 nan 8.190 nan 0.000 0.482 1155 F N 5.553 125.391 119.950 -0.187 0.000 2.418 1155 F HA 0.368 4.895 4.527 0.000 0.000 0.341 1155 F C -0.282 175.322 175.800 -0.327 0.000 1.120 1155 F CA -1.170 56.645 58.000 -0.309 0.000 1.232 1155 F CB 0.650 39.286 39.000 -0.607 0.000 1.175 1155 F HN 0.478 nan 8.300 nan 0.000 0.569 1156 W N 5.985 126.673 121.300 -1.020 0.000 2.317 1156 W HA 0.624 5.284 4.660 0.000 0.000 0.327 1156 W C -0.440 175.343 176.519 -1.227 0.000 1.036 1156 W CA -0.607 56.246 57.345 -0.821 0.000 1.419 1156 W CB 0.774 29.955 29.460 -0.466 0.000 1.253 1156 W HN 0.740 nan 8.180 nan 0.000 0.392 1157 A N 5.890 128.385 122.820 -0.541 0.000 2.301 1157 A HA 0.623 4.943 4.320 0.000 0.000 0.298 1157 A C -2.383 175.261 177.584 0.099 0.000 1.185 1157 A CA -1.711 50.233 52.037 -0.156 0.000 0.830 1157 A CB 0.201 19.279 19.000 0.131 0.000 1.112 1157 A HN 0.316 nan 8.150 nan 0.000 0.508 1158 P HA 0.004 nan 4.420 nan 0.000 0.264 1158 P C -0.216 177.384 177.300 0.500 0.000 1.193 1158 P CA 0.329 63.542 63.100 0.188 0.000 0.763 1158 P CB 0.418 32.283 31.700 0.275 0.000 0.810 1159 W N 6.423 127.815 121.300 0.153 0.000 3.298 1159 W HA 0.205 4.865 4.660 0.000 0.000 0.239 1159 W C 0.020 176.533 176.519 -0.010 0.000 1.082 1159 W CA 0.573 58.002 57.345 0.141 0.000 1.711 1159 W CB 0.545 30.026 29.460 0.035 0.000 0.944 1159 W HN 0.298 nan 8.180 nan 0.000 0.712 1160 R N -0.117 120.226 120.500 -0.263 0.000 2.692 1160 R HA 0.617 4.957 4.340 0.000 0.000 0.269 1160 R C -2.313 173.773 176.300 -0.357 0.000 1.030 1160 R CA -0.817 54.939 56.100 -0.573 0.000 0.882 1160 R CB 1.805 31.615 30.300 -0.816 0.000 1.250 1160 R HN -0.194 nan 8.270 nan 0.000 0.465 1161 V N 2.183 121.895 119.914 -0.337 0.000 2.623 1161 V HA 0.240 4.360 4.120 0.000 0.000 0.304 1161 V C 0.331 176.341 176.094 -0.139 0.000 1.054 1161 V CA -0.844 61.376 62.300 -0.133 0.000 0.882 1161 V CB 1.634 33.468 31.823 0.019 0.000 1.002 1161 V HN 0.946 nan 8.190 nan 0.000 0.424 1162 K N 3.669 124.016 120.400 -0.089 0.000 2.007 1162 K HA 0.101 4.422 4.320 0.000 0.000 0.206 1162 K C 0.700 177.266 176.600 -0.056 0.000 1.047 1162 K CA 1.756 57.996 56.287 -0.078 0.000 0.937 1162 K CB 0.220 32.689 32.500 -0.052 0.000 0.718 1162 K HN 0.777 nan 8.250 nan 0.000 0.438 1166 L N 1.985 123.153 121.223 -0.091 0.000 2.439 1166 L HA 0.760 5.100 4.340 0.000 0.000 0.270 1166 L C 0.816 177.657 176.870 -0.048 0.000 0.972 1166 L CA 0.007 54.777 54.840 -0.116 0.000 0.836 1166 L CB 2.316 44.310 42.059 -0.108 0.000 1.255 1166 L HN 0.895 nan 8.230 nan 0.000 0.404 1167 S N 1.745 117.428 115.700 -0.028 0.000 2.421 1167 S HA 0.112 4.582 4.470 0.000 0.000 0.224 1167 S C -0.211 174.467 174.600 0.131 0.000 1.035 1167 S CA 1.072 59.308 58.200 0.060 0.000 0.953 1167 S CB -0.219 63.057 63.200 0.127 0.000 0.810 1167 S HN 0.859 nan 8.310 nan 0.000 0.497 1168 H N -1.858 117.296 119.070 0.139 0.000 2.990 1168 H HA 0.590 5.146 4.556 0.000 0.000 0.336 1168 H C -3.564 171.792 175.328 0.047 0.000 1.306 1168 H CA -2.330 53.751 56.048 0.055 0.000 1.118 1168 H CB -0.195 29.562 29.762 -0.008 0.000 1.856 1168 H HN -0.249 nan 8.280 nan 0.000 0.538 1169 P HA 0.052 nan 4.420 nan 0.000 0.268 1169 P C -0.001 177.310 177.300 0.018 0.000 1.208 1169 P CA 0.130 63.270 63.100 0.067 0.000 0.777 1169 P CB 0.355 32.087 31.700 0.052 0.000 0.875 1170 T N 0.730 115.238 114.554 -0.077 0.000 2.930 1170 T HA 0.331 4.681 4.350 0.000 0.000 0.306 1170 T C -2.140 172.477 174.700 -0.138 0.000 1.045 1170 T CA -1.174 60.783 62.100 -0.238 0.000 1.134 1170 T CB -0.390 68.256 68.868 -0.370 0.000 0.961 1170 T HN 0.175 nan 8.240 nan 0.000 0.545 1171 P HA 0.250 nan 4.420 nan 0.000 0.277 1171 P C 1.079 178.442 177.300 0.105 0.000 1.271 1171 P CA -0.668 62.415 63.100 -0.027 0.000 0.795 1171 P CB 0.490 32.162 31.700 -0.047 0.000 1.101 1172 S N -0.517 115.225 115.700 0.070 0.000 2.399 1172 S HA -0.082 4.388 4.470 0.000 0.000 0.231 1172 S C 0.714 175.366 174.600 0.088 0.000 1.022 1172 S CA 0.809 59.054 58.200 0.074 0.000 0.983 1172 S CB -0.324 62.892 63.200 0.026 0.000 0.803 1172 S HN 0.367 nan 8.310 nan 0.000 0.480 1173 R N 0.372 120.922 120.500 0.084 0.000 2.561 1173 R HA 0.651 4.991 4.340 0.000 0.000 0.297 1173 R C -1.193 175.165 176.300 0.096 0.000 0.969 1173 R CA -0.707 55.390 56.100 -0.005 0.000 0.879 1173 R CB 1.711 31.962 30.300 -0.082 0.000 1.178 1173 R HN 0.497 nan 8.270 nan 0.000 0.445 1174 F N -0.195 119.662 119.950 -0.155 0.000 2.869 1174 F HA 0.613 5.140 4.527 0.000 0.000 0.325 1174 F C -1.678 173.976 175.800 -0.244 0.000 1.184 1174 F CA -1.253 56.707 58.000 -0.066 0.000 0.951 1174 F CB 1.112 40.232 39.000 0.201 0.000 1.421 1174 F HN 0.245 nan 8.300 nan 0.000 0.501 1175 Y N 0.536 121.035 120.300 0.332 0.000 2.536 1175 Y HA 0.768 5.318 4.550 0.000 0.000 0.347 1175 Y C -0.382 175.672 175.900 0.256 0.000 1.000 1175 Y CA -1.211 56.995 58.100 0.178 0.000 1.051 1175 Y CB 2.345 40.894 38.460 0.149 0.000 1.259 1175 Y HN 0.916 nan 8.280 nan 0.000 0.468 1176 A N 2.112 125.138 122.820 0.342 0.000 2.319 1176 A HA 0.594 4.914 4.320 0.000 0.000 0.310 1176 A C -2.243 175.533 177.584 0.319 0.000 1.152 1176 A CA -0.570 51.634 52.037 0.277 0.000 0.783 1176 A CB 0.331 19.432 19.000 0.170 0.000 1.184 1176 A HN 0.609 nan 8.150 nan 0.000 0.474 1177 Y N 2.913 123.287 120.300 0.124 0.000 2.328 1177 Y HA 0.569 5.119 4.550 0.000 0.000 0.336 1177 Y C -1.021 174.925 175.900 0.078 0.000 0.960 1177 Y CA -1.260 56.895 58.100 0.093 0.000 1.134 1177 Y CB 1.750 40.249 38.460 0.065 0.000 1.166 1177 Y HN 0.426 nan 8.280 nan 0.000 0.464 1178 V N 7.360 127.132 119.914 -0.238 0.000 2.384 1178 V HA 0.273 4.393 4.120 0.000 0.000 0.287 1178 V C 0.413 176.190 176.094 -0.528 0.000 1.020 1178 V CA -0.456 61.675 62.300 -0.282 0.000 0.850 1178 V CB 1.554 33.321 31.823 -0.093 0.000 0.987 1178 V HN 0.887 nan 8.190 nan 0.000 0.436 1179 E N 2.384 122.282 120.200 -0.502 0.000 2.250 1179 E HA 0.095 4.445 4.350 0.000 0.000 0.192 1179 E C 0.136 176.634 176.600 -0.169 0.000 0.986 1179 E CA 0.560 56.703 56.400 -0.428 0.000 0.849 1179 E CB 0.560 30.077 29.700 -0.304 0.000 0.797 1179 E HN 0.786 nan 8.360 nan 0.000 0.482 1180 E N -0.024 120.113 120.200 -0.105 0.000 2.343 1180 E HA 0.297 4.648 4.350 0.000 0.000 0.270 1180 E C -2.649 173.940 176.600 -0.018 0.000 0.895 1180 E CA -2.400 53.978 56.400 -0.037 0.000 0.767 1180 E CB 1.943 31.638 29.700 -0.008 0.000 1.248 1180 E HN -0.132 nan 8.360 nan 0.000 0.440 1181 P HA -0.022 nan 4.420 nan 0.000 0.269 1181 P C -0.723 176.599 177.300 0.036 0.000 1.215 1181 P CA -0.325 62.783 63.100 0.014 0.000 0.780 1181 P CB 0.437 32.160 31.700 0.037 0.000 0.898 1182 S N 2.155 117.869 115.700 0.024 0.000 2.537 1182 S HA 0.114 4.584 4.470 0.000 0.000 0.286 1182 S C 0.269 174.912 174.600 0.072 0.000 1.299 1182 S CA -0.678 57.559 58.200 0.061 0.000 1.067 1182 S CB -0.059 63.121 63.200 -0.033 0.000 0.864 1182 S HN 0.405 nan 8.310 nan 0.000 0.494 1183 R N 1.447 121.994 120.500 0.078 0.000 2.389 1183 R HA 0.510 4.851 4.340 0.000 0.000 0.295 1183 R C -1.101 175.223 176.300 0.039 0.000 1.075 1183 R CA -0.810 55.328 56.100 0.063 0.000 1.005 1183 R CB 0.134 30.470 30.300 0.059 0.000 0.987 1183 R HN 0.420 nan 8.270 nan 0.000 0.452 1184 V N 2.791 122.741 119.914 0.060 0.000 2.384 1184 V HA 0.195 4.315 4.120 0.000 0.000 0.287 1184 V C -0.502 175.630 176.094 0.063 0.000 1.020 1184 V CA -0.930 61.402 62.300 0.053 0.000 0.850 1184 V CB 1.397 33.311 31.823 0.152 0.000 0.987 1184 V HN 0.747 nan 8.190 nan 0.000 0.436 1185 N N 3.127 121.857 118.700 0.050 0.000 2.621 1185 N HA 0.294 5.034 4.740 0.000 0.000 0.237 1185 N C 0.761 176.302 175.510 0.053 0.000 0.997 1185 N CA -0.294 52.786 53.050 0.050 0.000 0.918 1185 N CB 1.468 39.981 38.487 0.043 0.000 1.122 1185 N HN 0.680 nan 8.380 nan 0.000 0.510 1186 E N 1.316 121.553 120.200 0.062 0.000 2.028 1186 E HA -0.236 4.114 4.350 0.000 0.000 0.191 1186 E C 1.093 177.716 176.600 0.039 0.000 0.988 1186 E CA 1.237 57.678 56.400 0.068 0.000 0.799 1186 E CB 0.139 29.882 29.700 0.071 0.000 0.755 1186 E HN 0.748 nan 8.360 nan 0.000 0.447 1187 Q N 0.201 120.016 119.800 0.025 0.000 2.515 1187 Q HA -0.060 4.281 4.340 0.000 0.000 0.212 1187 Q C 1.445 177.439 176.000 -0.011 0.000 0.970 1187 Q CA 0.672 56.481 55.803 0.009 0.000 0.941 1187 Q CB 0.278 29.023 28.738 0.012 0.000 0.998 1187 Q HN 0.192 nan 8.270 nan 0.000 0.518 1188 L N -0.157 121.054 121.223 -0.019 0.000 2.878 1188 L HA 0.250 4.590 4.340 0.000 0.000 0.253 1188 L C -0.431 176.372 176.870 -0.111 0.000 1.135 1188 L CA 0.484 55.284 54.840 -0.067 0.000 0.943 1188 L CB 0.472 42.502 42.059 -0.049 0.000 1.307 1188 L HN 0.249 nan 8.230 nan 0.000 0.545 1189 Q N 0.718 120.495 119.800 -0.038 0.000 2.459 1189 Q HA -0.160 4.180 4.340 0.000 0.000 0.322 1189 Q C -0.486 175.532 176.000 0.031 0.000 1.427 1189 Q CA 0.916 56.723 55.803 0.007 0.000 0.861 1189 Q CB -2.469 26.224 28.738 -0.074 0.000 1.137 1189 Q HN 0.561 nan 8.270 nan 0.000 0.394 1190 T N -2.254 112.325 114.554 0.041 0.000 3.038 1190 T HA 0.541 4.891 4.350 0.000 0.000 0.344 1190 T C -0.230 174.478 174.700 0.013 0.000 1.054 1190 T CA -0.951 61.168 62.100 0.032 0.000 1.092 1190 T CB 1.057 69.910 68.868 -0.025 0.000 1.031 1190 T HN 0.247 nan 8.240 nan 0.000 0.482 1191 R N 1.772 122.228 120.500 -0.074 0.000 2.442 1191 R HA 0.549 4.889 4.340 0.000 0.000 0.291 1191 R C -0.016 176.250 176.300 -0.057 0.000 1.069 1191 R CA -0.271 55.705 56.100 -0.207 0.000 1.022 1191 R CB 0.886 30.823 30.300 -0.606 0.000 0.976 1191 R HN 0.647 nan 8.270 nan 0.000 0.443 1192 S N 3.023 118.738 115.700 0.025 0.000 2.538 1192 S HA 0.652 5.122 4.470 0.000 0.000 0.288 1192 S C -1.464 173.247 174.600 0.186 0.000 1.108 1192 S CA -0.722 57.501 58.200 0.038 0.000 0.971 1192 S CB 0.768 63.984 63.200 0.027 0.000 1.041 1192 S HN 0.517 nan 8.310 nan 0.000 0.483 1193 Y N 0.453 120.797 120.300 0.073 0.000 2.705 1193 Y HA 0.756 5.306 4.550 0.000 0.000 0.332 1193 Y C -1.375 174.582 175.900 0.096 0.000 1.221 1193 Y CA -1.286 56.857 58.100 0.071 0.000 1.059 1193 Y CB 0.589 39.081 38.460 0.053 0.000 1.298 1193 Y HN 0.362 nan 8.280 nan 0.000 0.459 1194 D N 1.147 121.686 120.400 0.232 0.000 2.481 1194 D HA 0.598 5.238 4.640 0.000 0.000 0.244 1194 D C -1.198 175.172 176.300 0.118 0.000 1.057 1194 D CA -0.076 53.990 54.000 0.111 0.000 0.848 1194 D CB 2.799 43.631 40.800 0.053 0.000 1.388 1194 D HN 0.544 nan 8.370 nan 0.000 0.475 1195 I N 1.525 122.131 120.570 0.060 0.000 2.466 1195 I HA 0.128 4.298 4.170 0.000 0.000 0.289 1195 I C -0.279 175.851 176.117 0.022 0.000 1.026 1195 I CA -0.791 60.538 61.300 0.050 0.000 1.078 1195 I CB 1.868 39.891 38.000 0.039 0.000 1.249 1195 I HN -0.083 nan 8.210 nan 0.000 0.429 1196 Q N 5.516 125.355 119.800 0.065 0.000 2.257 1196 Q HA 0.546 4.886 4.340 0.000 0.000 0.255 1196 Q C -1.084 174.961 176.000 0.075 0.000 0.920 1196 Q CA -0.894 54.953 55.803 0.073 0.000 0.927 1196 Q CB 2.328 31.178 28.738 0.186 0.000 1.229 1196 Q HN 0.419 nan 8.270 nan 0.000 0.433 1197 L N 3.547 124.715 121.223 -0.091 0.000 2.257 1197 L HA 0.405 4.745 4.340 0.000 0.000 0.290 1197 L C -0.322 176.494 176.870 -0.090 0.000 1.044 1197 L CA 0.206 54.941 54.840 -0.175 0.000 0.810 1197 L CB 0.590 42.230 42.059 -0.697 0.000 1.193 1197 L HN 0.375 nan 8.230 nan 0.000 0.425 1198 L N 2.621 124.038 121.223 0.324 0.000 2.346 1198 L HA 0.566 4.907 4.340 0.000 0.000 0.274 1198 L C -0.084 177.208 176.870 0.703 0.000 1.007 1198 L CA -1.131 53.985 54.840 0.459 0.000 0.818 1198 L CB 1.749 43.969 42.059 0.269 0.000 1.284 1198 L HN 0.559 nan 8.230 nan 0.000 0.424 1199 D N 0.451 121.186 120.400 0.559 0.000 2.398 1199 D HA -0.027 4.613 4.640 0.000 0.000 0.264 1199 D C 0.754 177.258 176.300 0.341 0.000 1.263 1199 D CA -0.279 53.911 54.000 0.317 0.000 1.037 1199 D CB 0.597 41.423 40.800 0.042 0.000 1.101 1199 D HN 0.624 nan 8.370 nan 0.000 0.551 1200 E N -1.650 118.681 120.200 0.219 0.000 2.153 1200 E HA -0.154 4.196 4.350 0.000 0.000 0.194 1200 E C 1.717 178.426 176.600 0.182 0.000 0.988 1200 E CA 1.728 58.268 56.400 0.233 0.000 0.811 1200 E CB -0.082 29.692 29.700 0.123 0.000 0.746 1200 E HN 0.668 nan 8.360 nan 0.000 0.466 1201 T N -3.806 110.814 114.554 0.111 0.000 3.055 1201 T HA 0.131 4.481 4.350 0.000 0.000 0.265 1201 T C 1.514 176.229 174.700 0.024 0.000 1.111 1201 T CA 0.615 62.746 62.100 0.053 0.000 1.118 1201 T CB 0.481 69.368 68.868 0.032 0.000 0.909 1201 T HN 0.275 nan 8.240 nan 0.000 0.501 1202 G N 0.646 109.483 108.800 0.061 0.000 2.163 1202 G HA2 -0.207 3.753 3.960 0.000 0.000 0.213 1202 G HA3 -0.207 3.753 3.960 0.000 0.000 0.213 1202 G C -0.128 174.799 174.900 0.045 0.000 0.991 1202 G CA -0.046 45.049 45.100 -0.008 0.000 0.653 1202 G HN 0.843 nan 8.290 nan 0.000 0.518 1203 Q N 1.177 121.042 119.800 0.109 0.000 2.286 1203 Q HA 0.717 5.057 4.340 0.000 0.000 0.257 1203 Q C 0.514 176.654 176.000 0.234 0.000 0.941 1203 Q CA 0.548 56.431 55.803 0.134 0.000 0.912 1203 Q CB 1.017 29.828 28.738 0.122 0.000 1.192 1203 Q HN 1.209 nan 8.270 nan 0.000 0.410 1204 A N 4.434 127.361 122.820 0.178 0.000 2.440 1204 A HA 0.411 4.731 4.320 0.000 0.000 0.251 1204 A C -0.290 177.437 177.584 0.238 0.000 1.089 1204 A CA -0.097 52.042 52.037 0.170 0.000 0.779 1204 A CB -0.438 18.612 19.000 0.084 0.000 1.022 1204 A HN 0.993 nan 8.150 nan 0.000 0.492 1205 F N 0.112 120.059 119.950 -0.006 0.000 2.915 1205 F HA 0.591 5.119 4.527 0.000 0.000 0.347 1205 F C 0.325 176.024 175.800 -0.167 0.000 1.104 1205 F CA -0.075 57.867 58.000 -0.096 0.000 1.126 1205 F CB 0.016 38.882 39.000 -0.223 0.000 1.145 1205 F HN 0.812 nan 8.300 nan 0.000 0.541 1206 G N 0.608 109.046 108.800 -0.603 0.000 2.601 1206 G HA2 0.606 4.566 3.960 0.000 0.000 0.291 1206 G HA3 0.606 4.566 3.960 0.000 0.000 0.291 1206 G C -2.217 172.492 174.900 -0.317 0.000 1.456 1206 G CA -1.128 43.675 45.100 -0.496 0.000 0.804 1206 G HN 0.327 nan 8.290 nan 0.000 0.499 1207 R N -0.502 119.875 120.500 -0.205 0.000 2.643 1207 R HA 0.610 4.950 4.340 0.000 0.000 0.269 1207 R C -1.452 174.792 176.300 -0.093 0.000 1.037 1207 R CA -0.815 55.214 56.100 -0.119 0.000 0.894 1207 R CB 1.887 32.147 30.300 -0.068 0.000 1.238 1207 R HN 0.460 nan 8.270 nan 0.000 0.459 1208 I N 2.993 123.523 120.570 -0.066 0.000 2.411 1208 I HA 0.355 4.525 4.170 0.000 0.000 0.284 1208 I C -0.868 175.244 176.117 -0.009 0.000 1.012 1208 I CA -0.936 60.338 61.300 -0.042 0.000 1.119 1208 I CB 1.765 39.716 38.000 -0.081 0.000 1.261 1208 I HN 0.374 nan 8.210 nan 0.000 0.448 1209 N N 4.078 122.778 118.700 0.001 0.000 2.400 1209 N HA 0.491 5.231 4.740 0.000 0.000 0.288 1209 N C 0.607 176.123 175.510 0.011 0.000 1.024 1209 N CA 0.033 53.087 53.050 0.007 0.000 0.894 1209 N CB 1.893 40.378 38.487 -0.003 0.000 1.173 1209 N HN 0.848 nan 8.380 nan 0.000 0.487 1210 G N 1.639 110.446 108.800 0.011 0.000 2.295 1210 G HA2 -0.292 3.668 3.960 0.000 0.000 0.287 1210 G HA3 -0.292 3.668 3.960 0.000 0.000 0.287 1210 G C -0.192 174.693 174.900 -0.026 0.000 1.055 1210 G CA -0.259 44.836 45.100 -0.009 0.000 0.922 1210 G HN 0.586 nan 8.290 nan 0.000 0.503 1211 F N 2.431 122.251 119.950 -0.217 0.000 2.506 1211 F HA 0.462 4.989 4.527 0.000 0.000 0.369 1211 F C 0.668 176.277 175.800 -0.317 0.000 1.114 1211 F CA 0.452 58.275 58.000 -0.295 0.000 1.121 1211 F CB 0.552 39.270 39.000 -0.472 0.000 1.104 1211 F HN 0.077 nan 8.300 nan 0.000 0.564 1212 T N 6.738 120.946 114.554 -0.577 0.000 2.771 1212 T HA 0.493 4.843 4.350 0.000 0.000 0.281 1212 T C -0.399 174.089 174.700 -0.353 0.000 0.982 1212 T CA -0.647 61.260 62.100 -0.322 0.000 0.978 1212 T CB 1.180 70.069 68.868 0.035 0.000 0.930 1212 T HN 0.461 nan 8.240 nan 0.000 0.447 1213 V N 1.255 121.038 119.914 -0.219 0.000 2.732 1213 V HA 0.793 4.913 4.120 0.000 0.000 0.310 1213 V C -0.292 175.904 176.094 0.170 0.000 1.053 1213 V CA -1.004 61.280 62.300 -0.027 0.000 0.957 1213 V CB 1.658 33.484 31.823 0.006 0.000 1.018 1213 V HN 0.811 nan 8.190 nan 0.000 0.452 1214 K N 1.782 122.280 120.400 0.163 0.000 2.469 1214 K HA 0.515 4.835 4.320 0.000 0.000 0.254 1214 K C -0.511 175.978 176.600 -0.184 0.000 0.939 1214 K CA -0.943 55.352 56.287 0.014 0.000 0.812 1214 K CB 2.228 34.553 32.500 -0.293 0.000 1.301 1214 K HN 0.817 nan 8.250 nan 0.000 0.433 1215 R N 1.189 121.361 120.500 -0.548 0.000 2.522 1215 R HA 0.157 4.497 4.340 0.000 0.000 0.284 1215 R C -0.797 175.280 176.300 -0.373 0.000 1.032 1215 R CA 0.245 55.873 56.100 -0.788 0.000 1.049 1215 R CB 0.756 30.532 30.300 -0.874 0.000 0.956 1215 R HN 0.556 nan 8.270 nan 0.000 0.422 1216 A N 6.534 129.184 122.820 -0.284 0.000 2.522 1216 A HA 0.414 4.734 4.320 0.000 0.000 0.285 1216 A C -2.461 175.144 177.584 0.036 0.000 1.198 1216 A CA -1.721 50.280 52.037 -0.059 0.000 0.742 1216 A CB 1.218 20.243 19.000 0.042 0.000 1.176 1216 A HN 0.379 nan 8.150 nan 0.000 0.444 1217 P HA 0.116 nan 4.420 nan 0.000 0.271 1217 P C 1.290 178.554 177.300 -0.060 0.000 1.218 1217 P CA 0.007 63.106 63.100 -0.002 0.000 0.780 1217 P CB 1.165 32.834 31.700 -0.051 0.000 0.901 1218 S N 1.726 117.171 115.700 -0.426 0.000 2.374 1218 S HA -0.277 4.193 4.470 0.000 0.000 0.227 1218 S C 1.671 176.091 174.600 -0.300 0.000 1.037 1218 S CA 1.609 59.344 58.200 -0.774 0.000 1.024 1218 S CB -0.625 61.827 63.200 -1.247 0.000 0.861 1218 S HN 0.449 nan 8.310 nan 0.000 0.456 1219 Q N -0.513 119.167 119.800 -0.199 0.000 2.124 1219 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 1219 Q C 2.169 178.142 176.000 -0.045 0.000 0.977 1219 Q CA 1.422 57.157 55.803 -0.112 0.000 0.850 1219 Q CB -0.190 28.497 28.738 -0.085 0.000 0.901 1219 Q HN 0.478 nan 8.270 nan 0.000 0.429 1220 L N -0.763 120.461 121.223 0.002 0.000 2.127 1220 L HA -0.066 4.274 4.340 0.000 0.000 0.203 1220 L C 1.938 178.888 176.870 0.134 0.000 1.080 1220 L CA 1.029 55.906 54.840 0.062 0.000 0.768 1220 L CB -0.259 41.842 42.059 0.070 0.000 0.924 1220 L HN 0.112 nan 8.230 nan 0.000 0.444 1221 F N -0.123 119.825 119.950 -0.004 0.000 2.098 1221 F HA -0.061 4.466 4.527 0.000 0.000 0.294 1221 F C 1.519 177.321 175.800 0.003 0.000 1.107 1221 F CA 1.435 59.475 58.000 0.068 0.000 1.234 1221 F CB -0.033 39.070 39.000 0.171 0.000 1.002 1221 F HN -0.138 nan 8.300 nan 0.000 0.472 1222 L N 0.590 121.700 121.223 -0.188 0.000 2.928 1222 L HA 0.222 4.562 4.340 0.000 0.000 0.236 1222 L C 0.040 176.712 176.870 -0.329 0.000 1.290 1222 L CA 0.089 54.554 54.840 -0.625 0.000 1.099 1222 L CB -0.564 41.029 42.059 -0.778 0.000 1.437 1222 L HN 0.042 nan 8.230 nan 0.000 0.493 1223 K N 0.000 120.372 120.400 -0.047 0.000 2.780 1223 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1223 K CA 0.000 56.327 56.287 0.067 0.000 0.838 1223 K CB 0.000 32.507 32.500 0.012 0.000 1.064 1223 K HN 0.000 nan 8.250 nan 0.000 0.543