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_A DATA FIRST_RESID 938 DATA SEQUENCE VHRLLGNKLE LASTGQTIYH QDINLNNHPW IGDHRVYDTP VIPGVSYIAX DATA SEQUENCE TLAAVGVPAA VEDINFQQPL FLAESNTTRE TQLXLHTADN VGKQFVEVFS DATA SEQUENCE RDGAKQEEWQ QHASXSVSEN PPPPPTLSVD IPALCEQLRP LDTDTLTEIY DATA SEQUENCE ASISLVYGPX LQAVRQAWIG EETSLLEIEV PKALAFQLAG EPIHPVLIDA DATA SEQUENCE CTRLTPDLFD FSSDSGVFWA PWRVKEXTLS HPTPSRFYAY VEEPSRVNEQ DATA SEQUENCE LQTRSYDIQL LDETGQAFGR INGFTVKRAP SQLFLK 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 938 V HA 0.000 nan 4.120 nan 0.000 0.244 938 V C 0.000 176.150 176.094 0.093 0.000 1.182 938 V CA 0.000 62.344 62.300 0.073 0.000 1.235 938 V CB 0.000 31.852 31.823 0.048 0.000 1.184 939 H N 4.110 123.208 119.070 0.046 0.000 2.886 939 H HA 0.226 4.783 4.556 0.000 0.000 0.329 939 H C 1.282 176.638 175.328 0.047 0.000 1.044 939 H CA 0.817 56.891 56.048 0.042 0.000 1.456 939 H CB 1.296 31.085 29.762 0.045 0.000 1.464 939 H HN 0.736 nan 8.280 nan 0.000 0.573 940 R N 3.257 123.662 120.500 -0.159 0.000 2.105 940 R HA -0.164 4.177 4.340 0.001 0.000 0.239 940 R C 1.833 178.215 176.300 0.137 0.000 1.135 940 R CA 1.490 57.557 56.100 -0.056 0.000 0.967 940 R CB 0.043 30.261 30.300 -0.138 0.000 0.861 940 R HN 0.518 nan 8.270 nan 0.000 0.442 941 L N -0.137 121.260 121.223 0.290 0.000 2.102 941 L HA 0.059 4.399 4.340 0.001 0.000 0.202 941 L C 1.715 178.764 176.870 0.299 0.000 1.076 941 L CA 1.560 56.615 54.840 0.358 0.000 0.761 941 L CB -0.110 42.116 42.059 0.279 0.000 0.921 941 L HN 0.182 nan 8.230 nan 0.000 0.444 942 L N -1.301 120.081 121.223 0.264 0.000 2.354 942 L HA 0.359 4.699 4.340 0.001 0.000 0.212 942 L C 1.443 178.430 176.870 0.195 0.000 1.091 942 L CA 0.398 55.292 54.840 0.089 0.000 0.828 942 L CB -0.579 41.352 42.059 -0.214 0.000 0.973 942 L HN 0.496 nan 8.230 nan 0.000 0.461 943 G N 0.478 109.408 108.800 0.218 0.000 2.498 943 G HA2 -0.245 3.716 3.960 0.001 0.000 0.245 943 G HA3 -0.245 3.716 3.960 0.001 0.000 0.245 943 G C -0.343 174.614 174.900 0.095 0.000 1.204 943 G CA -0.457 44.730 45.100 0.145 0.000 0.933 943 G HN 0.211 nan 8.290 nan 0.000 0.574 944 N N 1.411 120.045 118.700 -0.111 0.000 2.455 944 N HA 0.389 5.130 4.740 0.001 0.000 0.280 944 N C -0.101 175.280 175.510 -0.215 0.000 1.055 944 N CA -0.229 52.690 53.050 -0.217 0.000 0.961 944 N CB 1.753 39.957 38.487 -0.472 0.000 1.121 944 N HN 0.678 nan 8.380 nan 0.000 0.476 945 K N 2.333 122.667 120.400 -0.110 0.000 2.227 945 K HA 0.322 4.642 4.320 0.001 0.000 0.280 945 K C -1.184 175.301 176.600 -0.192 0.000 1.041 945 K CA -0.538 55.577 56.287 -0.286 0.000 0.905 945 K CB 0.620 33.032 32.500 -0.147 0.000 1.068 945 K HN 0.304 nan 8.250 nan 0.000 0.470 946 L N 3.862 124.951 121.223 -0.223 0.000 2.381 946 L HA 0.353 4.694 4.340 0.001 0.000 0.274 946 L C -1.228 175.556 176.870 -0.143 0.000 0.988 946 L CA -0.136 54.647 54.840 -0.095 0.000 0.824 946 L CB 1.897 43.968 42.059 0.020 0.000 1.263 946 L HN 0.654 nan 8.230 nan 0.000 0.410 947 E N 4.575 124.717 120.200 -0.097 0.000 2.174 947 E HA 0.364 4.715 4.350 0.001 0.000 0.282 947 E C -1.110 175.455 176.600 -0.060 0.000 0.992 947 E CA -0.807 55.543 56.400 -0.083 0.000 0.803 947 E CB 1.454 31.121 29.700 -0.056 0.000 1.090 947 E HN 0.395 nan 8.360 nan 0.000 0.396 948 L N 2.819 124.004 121.223 -0.064 0.000 2.361 948 L HA 0.102 4.442 4.340 0.001 0.000 0.278 948 L C 1.219 178.067 176.870 -0.038 0.000 1.113 948 L CA 0.499 55.307 54.840 -0.053 0.000 0.849 948 L CB 1.036 43.056 42.059 -0.065 0.000 1.155 948 L HN 0.741 nan 8.230 nan 0.000 0.452 949 A N 2.459 125.261 122.820 -0.030 0.000 1.902 949 A HA -0.188 4.133 4.320 0.001 0.000 0.217 949 A C 2.249 179.822 177.584 -0.019 0.000 1.181 949 A CA 1.995 54.020 52.037 -0.021 0.000 0.623 949 A CB -0.600 18.390 19.000 -0.018 0.000 0.818 949 A HN 0.824 nan 8.150 nan 0.000 0.443 950 S N -0.935 114.751 115.700 -0.023 0.000 2.395 950 S HA -0.109 4.361 4.470 0.001 0.000 0.225 950 S C 1.783 176.373 174.600 -0.017 0.000 1.027 950 S CA 1.856 60.044 58.200 -0.019 0.000 0.965 950 S CB -0.822 62.365 63.200 -0.022 0.000 0.812 950 S HN 0.809 nan 8.310 nan 0.000 0.482 951 T N -3.774 110.767 114.554 -0.022 0.000 2.971 951 T HA 0.512 4.862 4.350 0.001 0.000 0.252 951 T C 1.524 176.217 174.700 -0.010 0.000 1.022 951 T CA 0.675 62.765 62.100 -0.015 0.000 0.980 951 T CB -0.039 68.814 68.868 -0.024 0.000 1.044 951 T HN 1.300 nan 8.240 nan 0.000 0.501 952 G N 1.571 110.361 108.800 -0.017 0.000 2.147 952 G HA2 -0.233 3.727 3.960 0.001 0.000 0.244 952 G HA3 -0.233 3.727 3.960 0.001 0.000 0.244 952 G C -0.248 174.642 174.900 -0.017 0.000 1.005 952 G CA 0.188 45.281 45.100 -0.012 0.000 0.713 952 G HN 0.710 nan 8.290 nan 0.000 0.515 953 Q N -0.311 119.463 119.800 -0.042 0.000 2.212 953 Q HA 0.684 5.024 4.340 0.001 0.000 0.238 953 Q C -0.047 175.905 176.000 -0.081 0.000 0.955 953 Q CA 0.013 55.775 55.803 -0.069 0.000 0.906 953 Q CB 1.169 29.824 28.738 -0.138 0.000 1.215 953 Q HN 0.231 nan 8.270 nan 0.000 0.478 954 T N 1.131 115.633 114.554 -0.087 0.000 2.848 954 T HA 0.495 4.845 4.350 0.001 0.000 0.285 954 T C -0.753 173.842 174.700 -0.174 0.000 0.995 954 T CA -0.585 61.425 62.100 -0.151 0.000 0.970 954 T CB 0.745 69.533 68.868 -0.133 0.000 0.976 954 T HN 0.300 nan 8.240 nan 0.000 0.441 955 I N 3.400 123.824 120.570 -0.242 0.000 2.378 955 I HA 0.360 4.530 4.170 0.001 0.000 0.291 955 I C -1.013 174.938 176.117 -0.277 0.000 0.992 955 I CA -0.846 60.371 61.300 -0.138 0.000 1.154 955 I CB 1.447 39.419 38.000 -0.047 0.000 1.315 955 I HN 0.692 nan 8.210 nan 0.000 0.448 956 Y N 5.309 125.654 120.300 0.076 0.000 2.342 956 Y HA 0.355 4.906 4.550 0.000 0.000 0.338 956 Y C 0.253 176.224 175.900 0.118 0.000 0.965 956 Y CA -0.689 57.442 58.100 0.052 0.000 1.159 956 Y CB 0.755 39.233 38.460 0.030 0.000 1.157 956 Y HN 0.544 nan 8.280 nan 0.000 0.486 957 H N 0.699 119.871 119.070 0.170 0.000 2.600 957 H HA 0.756 5.312 4.556 0.000 0.000 0.357 957 H C -1.074 174.355 175.328 0.169 0.000 1.106 957 H CA -1.029 55.113 56.048 0.157 0.000 1.193 957 H CB 1.648 31.476 29.762 0.109 0.000 1.594 957 H HN 0.611 nan 8.280 nan 0.000 0.526 958 Q N 1.264 121.217 119.800 0.255 0.000 2.534 958 Q HA 0.374 4.715 4.340 0.001 0.000 0.290 958 Q C -1.638 174.488 176.000 0.210 0.000 0.991 958 Q CA -1.218 54.707 55.803 0.203 0.000 0.783 958 Q CB 1.854 30.712 28.738 0.199 0.000 1.470 958 Q HN 0.536 nan 8.270 nan 0.000 0.406 959 D N 1.638 122.144 120.400 0.176 0.000 2.317 959 D HA 0.366 5.007 4.640 0.001 0.000 0.234 959 D C -0.363 176.021 176.300 0.140 0.000 1.112 959 D CA -0.189 53.895 54.000 0.139 0.000 0.840 959 D CB 0.910 41.775 40.800 0.109 0.000 1.078 959 D HN 0.385 nan 8.370 nan 0.000 0.486 960 I N 3.279 123.904 120.570 0.090 0.000 2.352 960 I HA 0.201 4.372 4.170 0.001 0.000 0.290 960 I C 0.280 176.407 176.117 0.016 0.000 1.036 960 I CA -0.349 60.971 61.300 0.034 0.000 1.336 960 I CB 0.264 38.202 38.000 -0.102 0.000 1.407 960 I HN 0.384 nan 8.210 nan 0.000 0.497 961 N N 5.251 123.982 118.700 0.051 0.000 3.106 961 N HA 0.303 5.043 4.740 0.001 0.000 0.253 961 N C 0.088 175.599 175.510 0.001 0.000 1.506 961 N CA -0.902 52.150 53.050 0.003 0.000 0.876 961 N CB 0.970 39.466 38.487 0.015 0.000 1.452 961 N HN 0.271 nan 8.380 nan 0.000 0.542 962 L N -0.527 120.684 121.223 -0.020 0.000 2.362 962 L HA -0.033 4.307 4.340 0.001 0.000 0.219 962 L C 1.540 178.418 176.870 0.012 0.000 1.134 962 L CA 0.955 55.782 54.840 -0.021 0.000 0.807 962 L CB -0.575 41.475 42.059 -0.013 0.000 0.927 962 L HN 0.657 nan 8.230 nan 0.000 0.447 963 N N 0.559 119.273 118.700 0.024 0.000 2.173 963 N HA -0.144 4.596 4.740 0.001 0.000 0.184 963 N C 1.508 177.035 175.510 0.029 0.000 1.025 963 N CA 1.180 54.251 53.050 0.034 0.000 0.852 963 N CB 0.024 38.530 38.487 0.032 0.000 0.998 963 N HN 0.264 nan 8.380 nan 0.000 0.427 964 N N 0.220 118.937 118.700 0.028 0.000 2.171 964 N HA -0.065 4.675 4.740 0.001 0.000 0.184 964 N C -0.099 175.272 175.510 -0.232 0.000 1.021 964 N CA 0.993 54.012 53.050 -0.052 0.000 0.854 964 N CB -0.153 38.370 38.487 0.059 0.000 0.994 964 N HN 0.428 nan 8.380 nan 0.000 0.426 965 H N -0.332 118.709 119.070 -0.048 0.000 2.348 965 H HA 0.199 4.755 4.556 0.001 0.000 0.232 965 H C -1.658 173.488 175.328 -0.304 0.000 1.419 965 H CA -1.282 54.664 56.048 -0.169 0.000 1.416 965 H CB 1.628 31.167 29.762 -0.370 0.000 1.510 965 H HN 0.141 nan 8.280 nan 0.000 0.507 966 P HA -0.190 nan 4.420 nan 0.000 0.221 966 P C 1.853 179.181 177.300 0.047 0.000 1.145 966 P CA 1.108 64.233 63.100 0.041 0.000 0.795 966 P CB -0.148 31.644 31.700 0.154 0.000 0.775 967 W N 0.225 121.591 121.300 0.110 0.000 2.392 967 W HA -0.055 4.605 4.660 0.000 0.000 0.279 967 W C 1.628 178.224 176.519 0.129 0.000 1.225 967 W CA 0.213 57.625 57.345 0.111 0.000 1.233 967 W CB -1.855 27.671 29.460 0.110 0.000 1.122 967 W HN -0.107 nan 8.180 nan 0.000 0.561 968 I N 2.106 122.336 120.570 -0.566 0.000 2.264 968 I HA -0.181 3.989 4.170 0.001 0.000 0.248 968 I C 2.852 178.926 176.117 -0.072 0.000 1.111 968 I CA 1.863 62.894 61.300 -0.449 0.000 1.382 968 I CB -1.157 36.448 38.000 -0.658 0.000 1.060 968 I HN 0.048 nan 8.210 nan 0.000 0.418 969 G N -0.056 108.715 108.800 -0.048 0.000 2.498 969 G HA2 -0.199 3.761 3.960 0.001 0.000 0.219 969 G HA3 -0.199 3.761 3.960 0.001 0.000 0.219 969 G C 0.978 175.921 174.900 0.072 0.000 1.119 969 G CA 0.725 45.836 45.100 0.017 0.000 0.766 969 G HN 0.308 nan 8.290 nan 0.000 0.552 970 D N -1.325 119.160 120.400 0.142 0.000 2.369 970 D HA 0.078 4.718 4.640 0.001 0.000 0.211 970 D C 0.251 176.705 176.300 0.257 0.000 1.077 970 D CA -0.099 54.011 54.000 0.183 0.000 0.842 970 D CB 0.057 40.985 40.800 0.213 0.000 0.947 970 D HN 0.392 nan 8.370 nan 0.000 0.509 971 H N 1.795 120.955 119.070 0.150 0.000 2.572 971 H HA 0.289 4.845 4.556 0.001 0.000 0.248 971 H C -0.620 174.709 175.328 0.002 0.000 1.397 971 H CA -0.440 55.690 56.048 0.137 0.000 1.319 971 H CB 0.059 29.962 29.762 0.235 0.000 1.452 971 H HN -0.088 nan 8.280 nan 0.000 0.535 972 R N 3.436 123.758 120.500 -0.296 0.000 2.229 972 R HA 0.401 4.741 4.340 0.001 0.000 0.332 972 R C -0.815 175.212 176.300 -0.454 0.000 0.989 972 R CA -0.930 55.004 56.100 -0.277 0.000 0.842 972 R CB 2.036 32.252 30.300 -0.141 0.000 1.119 972 R HN 0.063 nan 8.270 nan 0.000 0.456 973 V N 4.314 123.965 119.914 -0.439 0.000 2.435 973 V HA 0.179 4.299 4.120 0.001 0.000 0.290 973 V C -0.168 175.750 176.094 -0.293 0.000 1.030 973 V CA -0.747 61.192 62.300 -0.603 0.000 0.881 973 V CB 0.422 31.739 31.823 -0.843 0.000 0.983 973 V HN 0.824 nan 8.190 nan 0.000 0.445 974 Y N 2.889 123.072 120.300 -0.196 0.000 3.225 974 Y HA -0.271 4.279 4.550 0.001 0.000 0.211 974 Y C 1.119 176.968 175.900 -0.085 0.000 1.223 974 Y CA 0.781 58.819 58.100 -0.104 0.000 1.284 974 Y CB -1.695 36.725 38.460 -0.066 0.000 1.367 974 Y HN 1.002 nan 8.280 nan 0.000 0.566 975 D N -0.766 119.622 120.400 -0.021 0.000 2.882 975 D HA -0.183 4.458 4.640 0.001 0.000 0.229 975 D C -0.591 175.711 176.300 0.004 0.000 1.167 975 D CA 1.797 55.788 54.000 -0.015 0.000 0.759 975 D CB -0.578 40.229 40.800 0.011 0.000 1.088 975 D HN 0.474 nan 8.370 nan 0.000 0.425 976 T N 0.756 115.309 114.554 -0.002 0.000 2.812 976 T HA 0.528 4.878 4.350 0.001 0.000 0.282 976 T C -2.626 172.084 174.700 0.017 0.000 0.990 976 T CA -1.405 60.714 62.100 0.032 0.000 0.960 976 T CB 2.240 71.136 68.868 0.046 0.000 0.948 976 T HN -0.157 nan 8.240 nan 0.000 0.438 977 P HA 0.222 nan 4.420 nan 0.000 0.261 977 P C -0.808 176.536 177.300 0.075 0.000 1.203 977 P CA -0.112 63.007 63.100 0.031 0.000 0.767 977 P CB 0.442 32.146 31.700 0.007 0.000 0.785 978 V N 5.892 125.872 119.914 0.109 0.000 2.789 978 V HA 0.426 4.546 4.120 0.001 0.000 0.311 978 V C -0.549 175.682 176.094 0.228 0.000 1.073 978 V CA -1.224 61.176 62.300 0.167 0.000 0.921 978 V CB 1.918 33.845 31.823 0.173 0.000 1.009 978 V HN 0.277 nan 8.190 nan 0.000 0.426 979 I N 8.715 129.329 120.570 0.073 0.000 2.379 979 I HA 0.306 4.476 4.170 0.001 0.000 0.290 979 I C -1.871 174.236 176.117 -0.017 0.000 1.063 979 I CA -1.579 59.703 61.300 -0.031 0.000 1.351 979 I CB 1.563 39.469 38.000 -0.157 0.000 1.410 979 I HN 0.535 nan 8.210 nan 0.000 0.505 980 P HA 0.009 nan 4.420 nan 0.000 0.268 980 P C 0.870 178.006 177.300 -0.273 0.000 1.205 980 P CA -0.013 63.002 63.100 -0.142 0.000 0.771 980 P CB 0.842 32.351 31.700 -0.318 0.000 0.858 981 G N 2.570 111.152 108.800 -0.364 0.000 2.513 981 G HA2 -0.289 3.671 3.960 0.001 0.000 0.219 981 G HA3 -0.289 3.671 3.960 0.001 0.000 0.219 981 G C 1.376 175.889 174.900 -0.645 0.000 1.160 981 G CA 1.373 45.907 45.100 -0.944 0.000 0.767 981 G HN 0.494 nan 8.290 nan 0.000 0.571 982 V N -0.910 118.815 119.914 -0.316 0.000 2.828 982 V HA -0.152 3.968 4.120 0.001 0.000 0.260 982 V C 2.559 178.590 176.094 -0.106 0.000 1.101 982 V CA 2.236 64.534 62.300 -0.003 0.000 1.123 982 V CB -0.833 31.012 31.823 0.037 0.000 0.704 982 V HN 0.256 nan 8.190 nan 0.000 0.493 983 S N 0.244 115.762 115.700 -0.304 0.000 2.383 983 S HA -0.177 4.293 4.470 0.001 0.000 0.229 983 S C 1.715 176.134 174.600 -0.301 0.000 1.030 983 S CA 2.168 60.141 58.200 -0.379 0.000 1.002 983 S CB -0.604 62.293 63.200 -0.505 0.000 0.829 983 S HN 0.770 nan 8.310 nan 0.000 0.467 984 Y N 1.165 121.481 120.300 0.028 0.000 2.439 984 Y HA 0.140 4.691 4.550 0.000 0.000 0.292 984 Y C 1.966 177.889 175.900 0.038 0.000 1.130 984 Y CA -0.282 57.847 58.100 0.049 0.000 1.254 984 Y CB -0.748 37.778 38.460 0.109 0.000 1.000 984 Y HN 0.223 nan 8.280 nan 0.000 0.554 985 I N -0.336 120.338 120.570 0.174 0.000 2.202 985 I HA -0.175 3.995 4.170 0.001 0.000 0.242 985 I C 1.909 178.030 176.117 0.007 0.000 1.091 985 I CA 0.472 61.828 61.300 0.093 0.000 1.368 985 I CB -0.742 37.323 38.000 0.110 0.000 1.058 985 I HN 0.127 nan 8.210 nan 0.000 0.410 989 L N 1.686 122.870 121.223 -0.066 0.000 2.127 989 L HA -0.025 4.316 4.340 0.001 0.000 0.211 989 L C 2.866 179.684 176.870 -0.086 0.000 1.089 989 L CA 1.803 56.605 54.840 -0.063 0.000 0.757 989 L CB -0.484 41.544 42.059 -0.052 0.000 0.899 989 L HN 0.408 nan 8.230 nan 0.000 0.434 990 A N -0.411 122.333 122.820 -0.128 0.000 1.970 990 A HA 0.021 4.341 4.320 0.001 0.000 0.216 990 A C 2.481 179.913 177.584 -0.253 0.000 1.170 990 A CA 1.254 53.183 52.037 -0.180 0.000 0.645 990 A CB -0.373 18.499 19.000 -0.214 0.000 0.816 990 A HN 0.374 nan 8.150 nan 0.000 0.447 991 A N -0.159 122.494 122.820 -0.279 0.000 1.929 991 A HA 0.094 4.414 4.320 0.001 0.000 0.216 991 A C 2.139 179.665 177.584 -0.098 0.000 1.176 991 A CA 1.924 53.780 52.037 -0.302 0.000 0.628 991 A CB -0.755 18.016 19.000 -0.382 0.000 0.816 991 A HN 1.087 nan 8.150 nan 0.000 0.444 992 V N -4.053 115.822 119.914 -0.065 0.000 3.431 992 V HA 0.544 4.665 4.120 0.001 0.000 0.253 992 V C 1.109 177.192 176.094 -0.018 0.000 1.184 992 V CA 0.399 62.688 62.300 -0.018 0.000 1.104 992 V CB -1.155 30.664 31.823 -0.006 0.000 0.799 992 V HN 1.719 nan 8.190 nan 0.000 0.462 993 G N 0.478 109.257 108.800 -0.034 0.000 2.712 993 G HA2 0.097 4.057 3.960 0.001 0.000 0.686 993 G HA3 0.097 4.057 3.960 0.001 0.000 0.686 993 G C -0.577 174.317 174.900 -0.010 0.000 1.321 993 G CA -0.208 44.880 45.100 -0.020 0.000 0.813 993 G HN 1.706 nan 8.290 nan 0.000 0.599 994 V N -1.097 118.818 119.914 0.001 0.000 2.850 994 V HA 0.922 5.042 4.120 0.001 0.000 0.315 994 V C -1.356 174.752 176.094 0.024 0.000 1.064 994 V CA -1.623 60.684 62.300 0.011 0.000 0.979 994 V CB 1.423 33.257 31.823 0.018 0.000 1.039 994 V HN 0.995 nan 8.190 nan 0.000 0.452 995 P HA 0.544 nan 4.420 nan 0.000 0.268 995 P C -0.462 176.839 177.300 0.001 0.000 1.205 995 P CA 0.244 63.352 63.100 0.013 0.000 0.771 995 P CB 0.996 32.706 31.700 0.018 0.000 0.858 996 A N 1.205 124.019 122.820 -0.010 0.000 2.604 996 A HA 0.727 5.047 4.320 0.001 0.000 0.295 996 A C -1.536 176.035 177.584 -0.022 0.000 1.067 996 A CA -0.406 51.623 52.037 -0.014 0.000 0.683 996 A CB 1.533 20.524 19.000 -0.015 0.000 1.281 996 A HN 0.632 nan 8.150 nan 0.000 0.407 997 A N 0.428 123.237 122.820 -0.019 0.000 2.355 997 A HA 0.767 5.087 4.320 0.001 0.000 0.317 997 A C -1.062 176.508 177.584 -0.023 0.000 1.094 997 A CA -0.529 51.494 52.037 -0.024 0.000 0.764 997 A CB 1.429 20.416 19.000 -0.020 0.000 1.230 997 A HN 1.552 nan 8.150 nan 0.000 0.448 998 V N 2.815 122.712 119.914 -0.028 0.000 2.487 998 V HA 0.537 4.657 4.120 0.001 0.000 0.298 998 V C -0.248 175.823 176.094 -0.039 0.000 1.028 998 V CA -0.485 61.796 62.300 -0.032 0.000 0.860 998 V CB 1.413 33.219 31.823 -0.029 0.000 0.991 998 V HN 1.061 nan 8.190 nan 0.000 0.427 999 E N 2.436 122.609 120.200 -0.045 0.000 2.359 999 E HA 0.492 4.842 4.350 0.001 0.000 0.266 999 E C -1.194 175.362 176.600 -0.074 0.000 0.920 999 E CA -0.939 55.429 56.400 -0.052 0.000 0.788 999 E CB 1.706 31.385 29.700 -0.034 0.000 1.279 999 E HN 0.550 nan 8.360 nan 0.000 0.438 1000 D N 0.870 121.216 120.400 -0.090 0.000 2.735 1000 D HA -0.172 4.468 4.640 0.001 0.000 0.235 1000 D C -0.622 175.566 176.300 -0.185 0.000 1.175 1000 D CA 0.847 54.774 54.000 -0.121 0.000 0.683 1000 D CB -1.068 39.693 40.800 -0.065 0.000 1.008 1000 D HN 0.399 nan 8.370 nan 0.000 0.416 1001 I N 1.192 121.612 120.570 -0.251 0.000 2.371 1001 I HA 0.135 4.305 4.170 0.001 0.000 0.290 1001 I C 0.633 176.390 176.117 -0.599 0.000 1.028 1001 I CA -0.085 60.990 61.300 -0.375 0.000 1.345 1001 I CB 0.858 38.656 38.000 -0.337 0.000 1.407 1001 I HN -0.056 nan 8.210 nan 0.000 0.501 1002 N N 5.422 123.757 118.700 -0.609 0.000 2.258 1002 N HA 0.577 5.317 4.740 0.001 0.000 0.299 1002 N C -1.439 173.748 175.510 -0.538 0.000 1.047 1002 N CA -0.517 52.145 53.050 -0.647 0.000 0.814 1002 N CB 1.553 39.798 38.487 -0.404 0.000 1.413 1002 N HN 0.207 nan 8.380 nan 0.000 0.478 1003 F N 1.262 121.163 119.950 -0.081 0.000 2.444 1003 F HA 0.474 5.002 4.527 0.000 0.000 0.342 1003 F C 0.876 176.736 175.800 0.101 0.000 1.121 1003 F CA -0.713 57.326 58.000 0.064 0.000 0.997 1003 F CB 1.521 40.631 39.000 0.183 0.000 1.130 1003 F HN 0.361 nan 8.300 nan 0.000 0.454 1004 Q N 0.392 120.355 119.800 0.272 0.000 3.073 1004 Q HA 0.310 4.650 4.340 0.001 0.000 0.219 1004 Q C -0.149 176.021 176.000 0.284 0.000 1.167 1004 Q CA -0.465 55.469 55.803 0.218 0.000 0.334 1004 Q CB -0.036 28.753 28.738 0.085 0.000 5.769 1004 Q HN 0.367 nan 8.270 nan 0.000 0.319 1005 Q N 2.141 122.071 119.800 0.216 0.000 2.337 1005 Q HA 0.197 4.537 4.340 0.001 0.000 0.270 1005 Q C -2.098 174.128 176.000 0.377 0.000 1.002 1005 Q CA -1.291 54.657 55.803 0.243 0.000 0.888 1005 Q CB -0.048 28.800 28.738 0.183 0.000 1.222 1005 Q HN 0.322 nan 8.270 nan 0.000 0.400 1006 P HA 0.094 nan 4.420 nan 0.000 0.274 1006 P C -0.509 176.935 177.300 0.240 0.000 1.231 1006 P CA -0.336 62.891 63.100 0.211 0.000 0.790 1006 P CB 0.706 32.333 31.700 -0.122 0.000 0.951 1007 L N 4.382 125.557 121.223 -0.079 0.000 2.295 1007 L HA 0.353 4.694 4.340 0.001 0.000 0.288 1007 L C -0.376 176.487 176.870 -0.011 0.000 1.079 1007 L CA -0.579 54.105 54.840 -0.261 0.000 0.830 1007 L CB -0.738 40.987 42.059 -0.556 0.000 1.200 1007 L HN 0.256 nan 8.230 nan 0.000 0.438 1008 F N 3.608 123.499 119.950 -0.098 0.000 2.538 1008 F HA 0.688 5.215 4.527 0.001 0.000 0.325 1008 F C -1.277 174.485 175.800 -0.063 0.000 1.066 1008 F CA -1.279 56.670 58.000 -0.086 0.000 0.946 1008 F CB 1.037 39.979 39.000 -0.098 0.000 1.199 1008 F HN 0.058 nan 8.300 nan 0.000 0.473 1009 L N 3.464 124.701 121.223 0.024 0.000 2.313 1009 L HA 0.486 4.827 4.340 0.001 0.000 0.273 1009 L C 0.980 177.891 176.870 0.069 0.000 1.028 1009 L CA -0.673 54.137 54.840 -0.050 0.000 0.871 1009 L CB 1.157 43.184 42.059 -0.054 0.000 1.242 1009 L HN 1.072 nan 8.230 nan 0.000 0.434 1010 A N 2.653 125.514 122.820 0.068 0.000 1.851 1010 A HA -0.056 4.264 4.320 0.001 0.000 0.216 1010 A C 1.010 178.640 177.584 0.076 0.000 1.195 1010 A CA 1.208 53.342 52.037 0.162 0.000 0.622 1010 A CB -0.047 19.045 19.000 0.153 0.000 0.831 1010 A HN 0.588 nan 8.150 nan 0.000 0.444 1011 E N -0.846 119.370 120.200 0.028 0.000 2.232 1011 E HA 0.314 4.664 4.350 0.001 0.000 0.265 1011 E C 0.746 177.350 176.600 0.006 0.000 1.001 1011 E CA 0.014 56.424 56.400 0.017 0.000 0.870 1011 E CB 1.099 30.803 29.700 0.007 0.000 1.175 1011 E HN 0.175 nan 8.360 nan 0.000 0.407 1012 S N 1.101 116.805 115.700 0.008 0.000 2.440 1012 S HA -0.151 4.320 4.470 0.001 0.000 0.238 1012 S C 1.030 175.629 174.600 -0.001 0.000 1.010 1012 S CA 1.686 59.889 58.200 0.005 0.000 0.972 1012 S CB -0.116 63.090 63.200 0.008 0.000 0.774 1012 S HN 0.537 nan 8.310 nan 0.000 0.501 1013 N N -0.018 118.679 118.700 -0.004 0.000 2.203 1013 N HA 0.030 4.770 4.740 0.001 0.000 0.207 1013 N C -0.569 174.930 175.510 -0.017 0.000 1.130 1013 N CA -0.059 52.987 53.050 -0.007 0.000 0.861 1013 N CB -0.437 38.047 38.487 -0.004 0.000 1.005 1013 N HN 0.110 nan 8.380 nan 0.000 0.507 1014 T N 1.377 115.915 114.554 -0.028 0.000 2.908 1014 T HA 0.085 4.436 4.350 0.001 0.000 0.301 1014 T C -0.036 174.636 174.700 -0.048 0.000 1.019 1014 T CA 0.627 62.698 62.100 -0.049 0.000 1.152 1014 T CB 0.708 69.531 68.868 -0.076 0.000 0.966 1014 T HN 0.083 nan 8.240 nan 0.000 0.540 1015 T N 4.900 119.426 114.554 -0.047 0.000 2.824 1015 T HA 0.444 4.795 4.350 0.001 0.000 0.282 1015 T C -0.020 174.653 174.700 -0.045 0.000 0.993 1015 T CA -0.849 61.233 62.100 -0.031 0.000 0.967 1015 T CB 0.961 69.825 68.868 -0.007 0.000 0.960 1015 T HN 0.418 nan 8.240 nan 0.000 0.441 1016 R N 2.568 123.048 120.500 -0.034 0.000 2.393 1016 R HA 0.303 4.643 4.340 0.001 0.000 0.315 1016 R C -0.017 176.314 176.300 0.052 0.000 0.952 1016 R CA -0.835 55.254 56.100 -0.018 0.000 0.842 1016 R CB 1.776 32.059 30.300 -0.030 0.000 1.163 1016 R HN 0.739 nan 8.270 nan 0.000 0.450 1017 E N 2.329 122.566 120.200 0.061 0.000 2.299 1017 E HA 0.112 4.463 4.350 0.001 0.000 0.272 1017 E C -0.869 175.923 176.600 0.319 0.000 1.043 1017 E CA -0.116 56.382 56.400 0.163 0.000 0.895 1017 E CB 0.903 30.687 29.700 0.139 0.000 1.011 1017 E HN 0.252 nan 8.360 nan 0.000 0.432 1018 T N 4.012 118.756 114.554 0.315 0.000 2.855 1018 T HA 0.301 4.651 4.350 0.001 0.000 0.281 1018 T C -0.523 174.377 174.700 0.333 0.000 1.007 1018 T CA -0.806 61.501 62.100 0.345 0.000 1.009 1018 T CB 1.442 70.453 68.868 0.237 0.000 0.983 1018 T HN 0.506 nan 8.240 nan 0.000 0.455 1019 Q N 1.932 121.910 119.800 0.297 0.000 2.304 1019 Q HA 0.574 4.914 4.340 0.001 0.000 0.270 1019 Q C -1.133 174.984 176.000 0.195 0.000 1.035 1019 Q CA -0.587 55.338 55.803 0.204 0.000 0.781 1019 Q CB 2.918 31.666 28.738 0.017 0.000 1.261 1019 Q HN 0.548 nan 8.270 nan 0.000 0.444 1023 H N 1.667 120.797 119.070 0.101 0.000 2.690 1023 H HA 0.171 4.728 4.556 0.001 0.000 0.365 1023 H C -0.034 175.340 175.328 0.077 0.000 1.142 1023 H CA 0.708 56.819 56.048 0.106 0.000 1.417 1023 H CB 1.470 31.337 29.762 0.175 0.000 1.446 1023 H HN 0.660 nan 8.280 nan 0.000 0.599 1024 T N 0.856 115.502 114.554 0.153 0.000 2.930 1024 T HA 0.284 4.635 4.350 0.001 0.000 0.306 1024 T C 0.220 174.986 174.700 0.110 0.000 1.045 1024 T CA -0.623 61.535 62.100 0.098 0.000 1.134 1024 T CB 0.001 68.904 68.868 0.058 0.000 0.961 1024 T HN 0.663 nan 8.240 nan 0.000 0.545 1025 A N 4.600 127.467 122.820 0.079 0.000 2.540 1025 A HA 0.371 4.691 4.320 0.001 0.000 0.239 1025 A C 0.630 178.246 177.584 0.052 0.000 1.061 1025 A CA -0.359 51.718 52.037 0.067 0.000 0.758 1025 A CB -0.119 18.911 19.000 0.049 0.000 0.991 1025 A HN 1.000 nan 8.150 nan 0.000 0.502 1026 D N 1.557 121.984 120.400 0.045 0.000 2.469 1026 D HA 0.073 4.713 4.640 0.001 0.000 0.278 1026 D C 0.865 177.174 176.300 0.015 0.000 1.231 1026 D CA -0.494 53.520 54.000 0.024 0.000 1.075 1026 D CB 0.074 40.880 40.800 0.009 0.000 1.121 1026 D HN 0.307 nan 8.370 nan 0.000 0.571 1027 N N -1.093 117.610 118.700 0.005 0.000 2.061 1027 N HA -0.129 4.611 4.740 0.001 0.000 0.193 1027 N C 1.684 177.196 175.510 0.004 0.000 1.030 1027 N CA 1.301 54.353 53.050 0.003 0.000 0.856 1027 N CB -0.443 38.042 38.487 -0.004 0.000 1.023 1027 N HN 0.345 nan 8.380 nan 0.000 0.424 1028 V N -0.896 119.020 119.914 0.003 0.000 3.141 1028 V HA 0.108 4.229 4.120 0.001 0.000 0.265 1028 V C 1.555 177.655 176.094 0.011 0.000 1.126 1028 V CA 0.974 63.277 62.300 0.005 0.000 1.141 1028 V CB -0.814 31.010 31.823 0.002 0.000 0.743 1028 V HN 0.485 nan 8.190 nan 0.000 0.492 1029 G N 0.343 109.152 108.800 0.016 0.000 2.143 1029 G HA2 -0.278 3.683 3.960 0.001 0.000 0.249 1029 G HA3 -0.278 3.683 3.960 0.001 0.000 0.249 1029 G C 0.106 175.023 174.900 0.030 0.000 0.981 1029 G CA 0.235 45.349 45.100 0.022 0.000 0.665 1029 G HN 0.522 nan 8.290 nan 0.000 0.528 1030 K N 0.154 120.574 120.400 0.034 0.000 2.144 1030 K HA 0.544 4.864 4.320 0.001 0.000 0.270 1030 K C 0.402 177.047 176.600 0.074 0.000 1.005 1030 K CA -0.152 56.163 56.287 0.046 0.000 0.932 1030 K CB 0.714 33.241 32.500 0.045 0.000 1.021 1030 K HN 0.340 nan 8.250 nan 0.000 0.462 1031 Q N 2.058 121.910 119.800 0.087 0.000 2.348 1031 Q HA 0.252 4.592 4.340 0.001 0.000 0.265 1031 Q C -1.163 174.932 176.000 0.159 0.000 0.998 1031 Q CA -0.641 55.239 55.803 0.127 0.000 0.831 1031 Q CB 1.093 29.891 28.738 0.099 0.000 1.251 1031 Q HN 0.398 nan 8.270 nan 0.000 0.456 1032 F N 2.693 122.662 119.950 0.031 0.000 2.429 1032 F HA 0.359 4.886 4.527 0.000 0.000 0.348 1032 F C -0.553 175.316 175.800 0.115 0.000 1.109 1032 F CA -0.278 57.705 58.000 -0.028 0.000 1.232 1032 F CB 0.753 39.602 39.000 -0.252 0.000 1.157 1032 F HN 0.214 nan 8.300 nan 0.000 0.564 1033 V N 4.964 124.545 119.914 -0.555 0.000 2.656 1033 V HA 0.426 4.546 4.120 0.001 0.000 0.307 1033 V C -0.903 174.897 176.094 -0.490 0.000 1.051 1033 V CA -0.863 61.263 62.300 -0.290 0.000 0.893 1033 V CB 1.902 33.614 31.823 -0.185 0.000 0.999 1033 V HN 0.725 nan 8.190 nan 0.000 0.426 1034 E N 2.361 122.468 120.200 -0.155 0.000 2.293 1034 E HA 0.695 5.045 4.350 0.001 0.000 0.270 1034 E C -1.656 174.842 176.600 -0.169 0.000 0.879 1034 E CA -0.677 55.604 56.400 -0.198 0.000 0.756 1034 E CB 2.917 32.652 29.700 0.058 0.000 1.208 1034 E HN 0.433 nan 8.360 nan 0.000 0.428 1035 V N 3.568 123.259 119.914 -0.373 0.000 2.409 1035 V HA 0.490 4.610 4.120 0.001 0.000 0.291 1035 V C -0.962 174.876 176.094 -0.427 0.000 1.020 1035 V CA -0.639 61.491 62.300 -0.284 0.000 0.848 1035 V CB 0.437 32.017 31.823 -0.405 0.000 0.990 1035 V HN 0.531 nan 8.190 nan 0.000 0.430 1036 F N 2.228 122.181 119.950 0.004 0.000 2.561 1036 F HA 0.810 5.337 4.527 0.000 0.000 0.321 1036 F C 0.451 176.439 175.800 0.313 0.000 1.065 1036 F CA -0.400 57.636 58.000 0.061 0.000 0.934 1036 F CB 2.485 41.458 39.000 -0.045 0.000 1.215 1036 F HN 0.549 nan 8.300 nan 0.000 0.471 1037 S N 1.510 117.583 115.700 0.623 0.000 2.651 1037 S HA 0.943 5.413 4.470 0.001 0.000 0.279 1037 S C -1.164 173.693 174.600 0.430 0.000 1.148 1037 S CA -1.121 57.463 58.200 0.640 0.000 0.837 1037 S CB 2.951 66.442 63.200 0.485 0.000 1.138 1037 S HN 0.845 nan 8.310 nan 0.000 0.478 1038 R N 0.045 120.570 120.500 0.041 0.000 2.764 1038 R HA 0.542 4.882 4.340 0.001 0.000 0.270 1038 R C -1.609 174.566 176.300 -0.208 0.000 1.014 1038 R CA -0.851 55.097 56.100 -0.254 0.000 0.904 1038 R CB 0.787 30.611 30.300 -0.793 0.000 1.236 1038 R HN 0.621 nan 8.270 nan 0.000 0.466 1039 D N 0.530 120.813 120.400 -0.195 0.000 2.458 1039 D HA -0.003 4.637 4.640 0.001 0.000 0.243 1039 D C 0.864 177.069 176.300 -0.157 0.000 1.146 1039 D CA 0.909 54.816 54.000 -0.154 0.000 0.877 1039 D CB 1.422 42.139 40.800 -0.138 0.000 1.176 1039 D HN 0.703 nan 8.370 nan 0.000 0.461 1040 G N 3.283 112.020 108.800 -0.105 0.000 2.418 1040 G HA2 -0.199 3.762 3.960 0.001 0.000 0.217 1040 G HA3 -0.199 3.762 3.960 0.001 0.000 0.217 1040 G C 1.312 176.166 174.900 -0.077 0.000 1.158 1040 G CA 1.127 46.180 45.100 -0.079 0.000 0.771 1040 G HN 0.605 nan 8.290 nan 0.000 0.545 1041 A N 0.966 123.743 122.820 -0.071 0.000 1.826 1041 A HA 0.138 4.458 4.320 0.001 0.000 0.214 1041 A C 2.225 179.767 177.584 -0.070 0.000 1.212 1041 A CA 1.848 53.850 52.037 -0.059 0.000 0.605 1041 A CB -0.360 18.611 19.000 -0.047 0.000 0.861 1041 A HN 0.249 nan 8.150 nan 0.000 0.447 1042 K N -0.084 120.268 120.400 -0.079 0.000 2.442 1042 K HA -0.036 4.284 4.320 0.001 0.000 0.198 1042 K C -0.077 176.463 176.600 -0.101 0.000 1.044 1042 K CA 0.575 56.815 56.287 -0.079 0.000 0.948 1042 K CB 0.000 32.456 32.500 -0.073 0.000 0.762 1042 K HN 0.396 nan 8.250 nan 0.000 0.472 1043 Q N 0.620 120.339 119.800 -0.136 0.000 2.416 1043 Q HA -0.225 4.116 4.340 0.001 0.000 0.319 1043 Q C -0.545 175.341 176.000 -0.191 0.000 1.318 1043 Q CA 1.309 57.002 55.803 -0.184 0.000 0.915 1043 Q CB -2.285 26.371 28.738 -0.136 0.000 1.184 1043 Q HN 0.706 nan 8.270 nan 0.000 0.444 1044 E N -0.924 119.159 120.200 -0.196 0.000 2.766 1044 E HA 0.295 4.646 4.350 0.001 0.000 0.261 1044 E C 0.246 176.714 176.600 -0.220 0.000 1.427 1044 E CA -0.652 55.651 56.400 -0.161 0.000 1.085 1044 E CB 0.505 30.132 29.700 -0.123 0.000 1.074 1044 E HN 0.139 nan 8.360 nan 0.000 0.651 1045 E N -0.339 119.781 120.200 -0.133 0.000 2.366 1045 E HA 0.100 4.450 4.350 0.001 0.000 0.266 1045 E C -1.402 175.153 176.600 -0.074 0.000 1.051 1045 E CA -0.385 55.958 56.400 -0.095 0.000 0.884 1045 E CB 0.369 30.073 29.700 0.005 0.000 1.006 1045 E HN 0.388 nan 8.360 nan 0.000 0.417 1046 W N 2.748 124.044 121.300 -0.006 0.000 2.223 1046 W HA 0.139 4.799 4.660 0.000 0.000 0.334 1046 W C 0.335 176.905 176.519 0.085 0.000 1.334 1046 W CA 0.006 57.366 57.345 0.026 0.000 1.246 1046 W CB 0.427 29.849 29.460 -0.063 0.000 1.184 1046 W HN 0.342 nan 8.180 nan 0.000 0.563 1047 Q N 2.099 122.094 119.800 0.325 0.000 2.312 1047 Q HA 0.228 4.568 4.340 0.001 0.000 0.263 1047 Q C -0.537 175.420 176.000 -0.073 0.000 0.995 1047 Q CA -0.992 54.877 55.803 0.110 0.000 0.853 1047 Q CB 2.213 30.941 28.738 -0.016 0.000 1.300 1047 Q HN 0.439 nan 8.270 nan 0.000 0.448 1048 Q N 1.583 121.293 119.800 -0.150 0.000 2.259 1048 Q HA 0.130 4.470 4.340 0.001 0.000 0.249 1048 Q C -0.141 175.523 176.000 -0.562 0.000 0.914 1048 Q CA -0.104 55.375 55.803 -0.540 0.000 0.904 1048 Q CB 0.688 29.113 28.738 -0.522 0.000 1.213 1048 Q HN 0.760 nan 8.270 nan 0.000 0.428 1049 H N 0.944 119.840 119.070 -0.291 0.000 2.927 1049 H HA 0.434 4.990 4.556 0.000 0.000 0.255 1049 H C -0.523 174.681 175.328 -0.208 0.000 0.974 1049 H CA 0.770 56.694 56.048 -0.206 0.000 1.199 1049 H CB 1.334 30.906 29.762 -0.317 0.000 1.447 1049 H HN 0.600 nan 8.280 nan 0.000 0.467 1050 A N 0.806 123.462 122.820 -0.274 0.000 2.604 1050 A HA 0.585 4.905 4.320 0.001 0.000 0.295 1050 A C -0.607 176.807 177.584 -0.284 0.000 1.067 1050 A CA -0.101 51.837 52.037 -0.164 0.000 0.683 1050 A CB 1.519 20.465 19.000 -0.091 0.000 1.281 1050 A HN 0.216 nan 8.150 nan 0.000 0.407 1054 V N 2.626 122.534 119.914 -0.009 0.000 2.455 1054 V HA 0.428 4.548 4.120 0.001 0.000 0.273 1054 V C 1.002 177.102 176.094 0.010 0.000 1.045 1054 V CA -0.349 61.949 62.300 -0.002 0.000 0.976 1054 V CB 1.322 33.149 31.823 0.007 0.000 0.993 1054 V HN 0.903 nan 8.190 nan 0.000 0.475 1055 S N 3.421 119.122 115.700 0.001 0.000 2.568 1055 S HA 0.017 4.488 4.470 0.001 0.000 0.282 1055 S C 1.534 176.139 174.600 0.009 0.000 1.338 1055 S CA -0.076 58.126 58.200 0.004 0.000 1.045 1055 S CB 0.611 63.809 63.200 -0.004 0.000 0.873 1055 S HN 0.940 nan 8.310 nan 0.000 0.516 1056 E N 2.572 122.778 120.200 0.010 0.000 2.153 1056 E HA -0.181 4.170 4.350 0.001 0.000 0.194 1056 E C 0.024 176.629 176.600 0.009 0.000 0.988 1056 E CA 0.969 57.377 56.400 0.012 0.000 0.811 1056 E CB -0.571 29.135 29.700 0.011 0.000 0.746 1056 E HN 0.711 nan 8.360 nan 0.000 0.466 1057 N N 1.379 120.082 118.700 0.005 0.000 2.295 1057 N HA 0.308 5.048 4.740 0.001 0.000 0.293 1057 N C -2.788 172.723 175.510 0.001 0.000 1.040 1057 N CA -2.275 50.777 53.050 0.004 0.000 0.840 1057 N CB 1.654 40.143 38.487 0.004 0.000 1.468 1057 N HN -0.204 nan 8.380 nan 0.000 0.478 1058 P HA 0.254 nan 4.420 nan 0.000 0.271 1058 P C -2.463 174.835 177.300 -0.003 0.000 1.233 1058 P CA -0.646 62.453 63.100 -0.001 0.000 0.789 1058 P CB -0.388 31.314 31.700 0.003 0.000 0.951 1059 P HA 0.170 nan 4.420 nan 0.000 0.269 1059 P C -2.215 175.086 177.300 0.000 0.000 1.209 1059 P CA -1.111 61.984 63.100 -0.008 0.000 0.776 1059 P CB -0.983 30.705 31.700 -0.020 0.000 0.876 1060 P HA 0.223 nan 4.420 nan 0.000 0.271 1060 P C -2.465 174.845 177.300 0.016 0.000 1.218 1060 P CA -1.419 61.686 63.100 0.010 0.000 0.780 1060 P CB -1.066 30.639 31.700 0.009 0.000 0.901 1061 P HA 0.063 nan 4.420 nan 0.000 0.260 1061 P C -2.020 175.305 177.300 0.041 0.000 1.185 1061 P CA -0.418 62.705 63.100 0.039 0.000 0.763 1061 P CB -1.076 30.647 31.700 0.039 0.000 0.776 1062 P HA -0.071 nan 4.420 nan 0.000 0.263 1062 P C 0.638 177.970 177.300 0.053 0.000 1.175 1062 P CA 0.456 63.589 63.100 0.055 0.000 0.761 1062 P CB 0.477 32.231 31.700 0.090 0.000 0.794 1063 T N -0.059 114.519 114.554 0.041 0.000 3.019 1063 T HA 0.147 4.497 4.350 0.001 0.000 0.247 1063 T C 0.739 175.458 174.700 0.033 0.000 0.992 1063 T CA -0.040 62.080 62.100 0.034 0.000 1.036 1063 T CB -0.239 68.643 68.868 0.024 0.000 1.063 1063 T HN 0.056 nan 8.240 nan 0.000 0.476 1064 L N 2.360 123.603 121.223 0.033 0.000 2.417 1064 L HA 0.653 4.993 4.340 0.001 0.000 0.268 1064 L C 0.273 177.164 176.870 0.035 0.000 1.158 1064 L CA 0.328 55.186 54.840 0.029 0.000 0.819 1064 L CB 1.478 43.555 42.059 0.029 0.000 1.112 1064 L HN 0.314 nan 8.230 nan 0.000 0.458 1065 S N 1.133 116.844 115.700 0.019 0.000 2.550 1065 S HA 0.807 5.277 4.470 0.001 0.000 0.270 1065 S C -1.344 173.239 174.600 -0.028 0.000 1.145 1065 S CA -0.590 57.616 58.200 0.011 0.000 0.852 1065 S CB 1.471 64.680 63.200 0.014 0.000 1.119 1065 S HN 0.222 nan 8.310 nan 0.000 0.465 1066 V N 2.637 122.512 119.914 -0.064 0.000 2.715 1066 V HA 0.477 4.598 4.120 0.001 0.000 0.310 1066 V C -0.748 175.250 176.094 -0.159 0.000 1.054 1066 V CA -0.799 61.415 62.300 -0.143 0.000 0.928 1066 V CB 2.018 33.685 31.823 -0.260 0.000 1.007 1066 V HN 0.919 nan 8.190 nan 0.000 0.437 1067 D N 2.701 122.996 120.400 -0.175 0.000 2.411 1067 D HA 0.292 4.933 4.640 0.001 0.000 0.225 1067 D C 1.004 177.144 176.300 -0.267 0.000 1.156 1067 D CA -0.293 53.601 54.000 -0.177 0.000 0.874 1067 D CB 0.716 41.437 40.800 -0.132 0.000 1.034 1067 D HN 0.261 nan 8.370 nan 0.000 0.502 1068 I N 6.106 126.486 120.570 -0.316 0.000 2.142 1068 I HA -0.141 4.030 4.170 0.001 0.000 0.240 1068 I C -0.619 175.235 176.117 -0.438 0.000 1.078 1068 I CA 0.993 61.997 61.300 -0.494 0.000 1.343 1068 I CB -2.055 35.561 38.000 -0.640 0.000 1.046 1068 I HN 0.461 nan 8.210 nan 0.000 0.405 1069 P HA -0.097 nan 4.420 nan 0.000 0.218 1069 P C 1.509 178.683 177.300 -0.210 0.000 1.149 1069 P CA 1.829 64.794 63.100 -0.226 0.000 0.817 1069 P CB 0.044 31.666 31.700 -0.129 0.000 0.785 1070 A N -0.404 122.301 122.820 -0.191 0.000 1.968 1070 A HA -0.103 4.217 4.320 0.001 0.000 0.217 1070 A C 2.175 179.648 177.584 -0.185 0.000 1.169 1070 A CA 1.054 52.998 52.037 -0.155 0.000 0.638 1070 A CB -1.466 17.459 19.000 -0.125 0.000 0.812 1070 A HN 0.153 nan 8.150 nan 0.000 0.446 1071 L N -0.468 120.594 121.223 -0.267 0.000 2.109 1071 L HA -0.089 4.251 4.340 0.001 0.000 0.207 1071 L C 2.292 178.963 176.870 -0.331 0.000 1.086 1071 L CA 1.923 56.584 54.840 -0.298 0.000 0.760 1071 L CB -0.740 41.066 42.059 -0.422 0.000 0.910 1071 L HN 0.436 nan 8.230 nan 0.000 0.437 1072 C N -0.428 118.598 119.300 -0.456 0.000 2.432 1072 C HA -0.065 4.395 4.460 0.001 0.000 0.280 1072 C C 2.468 177.325 174.990 -0.221 0.000 1.353 1072 C CA 0.357 59.053 59.018 -0.537 0.000 1.766 1072 C CB -0.941 26.373 27.740 -0.710 0.000 1.924 1072 C HN 0.532 nan 8.230 nan 0.000 0.509 1073 E N -0.036 120.071 120.200 -0.155 0.000 2.347 1073 E HA -0.157 4.194 4.350 0.001 0.000 0.196 1073 E C 1.530 178.104 176.600 -0.042 0.000 1.008 1073 E CA 0.722 57.080 56.400 -0.070 0.000 0.852 1073 E CB 0.022 29.684 29.700 -0.064 0.000 0.783 1073 E HN 0.493 nan 8.360 nan 0.000 0.505 1074 Q N 0.162 119.927 119.800 -0.059 0.000 2.135 1074 Q HA 0.282 4.622 4.340 0.001 0.000 0.231 1074 Q C -1.013 174.987 176.000 0.001 0.000 0.817 1074 Q CA -0.009 55.780 55.803 -0.023 0.000 1.073 1074 Q CB 0.587 29.308 28.738 -0.028 0.000 1.176 1074 Q HN 0.038 nan 8.270 nan 0.000 0.478 1075 L N 0.318 121.547 121.223 0.010 0.000 2.370 1075 L HA 0.593 4.933 4.340 0.001 0.000 0.266 1075 L C -0.273 176.703 176.870 0.177 0.000 1.002 1075 L CA -1.077 53.813 54.840 0.084 0.000 0.818 1075 L CB 2.179 44.280 42.059 0.071 0.000 1.325 1075 L HN -0.037 nan 8.230 nan 0.000 0.418 1076 R N 3.919 124.528 120.500 0.182 0.000 2.248 1076 R HA 0.290 4.630 4.340 0.001 0.000 0.328 1076 R C -2.307 174.129 176.300 0.226 0.000 1.067 1076 R CA -1.439 54.765 56.100 0.174 0.000 0.924 1076 R CB 0.892 31.263 30.300 0.118 0.000 1.013 1076 R HN 0.248 nan 8.270 nan 0.000 0.454 1077 P HA -0.021 nan 4.420 nan 0.000 0.269 1077 P C -1.108 176.161 177.300 -0.052 0.000 1.215 1077 P CA -0.243 62.857 63.100 0.000 0.000 0.780 1077 P CB 0.779 32.470 31.700 -0.015 0.000 0.898 1078 L N 2.262 123.389 121.223 -0.159 0.000 2.385 1078 L HA 0.417 4.757 4.340 0.001 0.000 0.273 1078 L C -0.281 176.516 176.870 -0.121 0.000 0.990 1078 L CA -0.588 54.201 54.840 -0.084 0.000 0.821 1078 L CB 1.407 43.439 42.059 -0.045 0.000 1.279 1078 L HN 0.279 nan 8.230 nan 0.000 0.412 1079 D N 1.356 121.712 120.400 -0.073 0.000 2.345 1079 D HA 0.059 4.700 4.640 0.001 0.000 0.247 1079 D C 0.911 177.170 176.300 -0.068 0.000 1.108 1079 D CA 0.548 54.504 54.000 -0.074 0.000 0.894 1079 D CB 1.863 42.632 40.800 -0.051 0.000 1.203 1079 D HN 0.798 nan 8.370 nan 0.000 0.430 1080 T N 0.355 114.868 114.554 -0.068 0.000 2.867 1080 T HA -0.151 4.199 4.350 0.001 0.000 0.268 1080 T C 1.138 175.818 174.700 -0.033 0.000 1.057 1080 T CA 0.807 62.879 62.100 -0.048 0.000 1.136 1080 T CB 0.043 68.889 68.868 -0.036 0.000 0.874 1080 T HN 0.311 nan 8.240 nan 0.000 0.466 1081 D N 1.705 122.086 120.400 -0.031 0.000 2.133 1081 D HA -0.101 4.539 4.640 0.001 0.000 0.195 1081 D C 2.294 178.564 176.300 -0.049 0.000 0.997 1081 D CA 1.865 55.849 54.000 -0.027 0.000 0.840 1081 D CB -0.777 40.008 40.800 -0.025 0.000 0.947 1081 D HN 0.474 nan 8.370 nan 0.000 0.452 1082 T N 1.275 115.796 114.554 -0.054 0.000 2.720 1082 T HA -0.101 4.249 4.350 0.001 0.000 0.268 1082 T C 2.272 176.913 174.700 -0.099 0.000 1.037 1082 T CA 0.660 62.725 62.100 -0.058 0.000 1.144 1082 T CB -0.234 68.617 68.868 -0.027 0.000 0.864 1082 T HN 0.154 nan 8.240 nan 0.000 0.444 1083 L N 0.683 121.814 121.223 -0.153 0.000 2.072 1083 L HA -0.060 4.280 4.340 0.001 0.000 0.205 1083 L C 2.961 179.448 176.870 -0.638 0.000 1.079 1083 L CA 1.109 55.714 54.840 -0.393 0.000 0.752 1083 L CB -1.145 40.738 42.059 -0.294 0.000 0.906 1083 L HN 0.257 nan 8.230 nan 0.000 0.436 1084 T N -0.672 113.741 114.554 -0.235 0.000 2.737 1084 T HA -0.231 4.119 4.350 0.001 0.000 0.269 1084 T C 1.705 176.369 174.700 -0.061 0.000 1.040 1084 T CA 1.487 63.571 62.100 -0.028 0.000 1.142 1084 T CB -0.211 68.696 68.868 0.064 0.000 0.861 1084 T HN 0.386 nan 8.240 nan 0.000 0.456 1085 E N 0.317 120.461 120.200 -0.094 0.000 2.106 1085 E HA -0.022 4.329 4.350 0.001 0.000 0.192 1085 E C 2.169 178.736 176.600 -0.056 0.000 0.984 1085 E CA 0.729 57.097 56.400 -0.053 0.000 0.806 1085 E CB -0.234 29.438 29.700 -0.046 0.000 0.750 1085 E HN 0.481 nan 8.360 nan 0.000 0.458 1086 I N 0.429 120.913 120.570 -0.144 0.000 2.179 1086 I HA -0.289 3.881 4.170 0.001 0.000 0.242 1086 I C 1.968 178.093 176.117 0.012 0.000 1.088 1086 I CA 1.047 62.294 61.300 -0.088 0.000 1.357 1086 I CB -0.239 37.675 38.000 -0.143 0.000 1.051 1086 I HN 0.126 nan 8.210 nan 0.000 0.409 1087 Y N 0.757 121.086 120.300 0.049 0.000 2.145 1087 Y HA -0.207 4.343 4.550 0.001 0.000 0.286 1087 Y C 2.674 178.567 175.900 -0.012 0.000 1.145 1087 Y CA 0.710 58.824 58.100 0.023 0.000 1.148 1087 Y CB -1.552 36.907 38.460 -0.001 0.000 0.981 1087 Y HN 0.117 nan 8.280 nan 0.000 0.507 1088 A N 0.089 122.986 122.820 0.127 0.000 1.978 1088 A HA -0.212 4.109 4.320 0.001 0.000 0.220 1088 A C 2.376 179.988 177.584 0.046 0.000 1.170 1088 A CA 2.189 54.255 52.037 0.049 0.000 0.636 1088 A CB -1.084 17.935 19.000 0.032 0.000 0.810 1088 A HN 0.521 nan 8.150 nan 0.000 0.448 1089 S N -0.001 115.741 115.700 0.070 0.000 2.522 1089 S HA 0.034 4.504 4.470 0.001 0.000 0.227 1089 S C 1.246 175.912 174.600 0.110 0.000 0.986 1089 S CA 0.825 59.072 58.200 0.080 0.000 0.929 1089 S CB -0.645 62.604 63.200 0.082 0.000 0.769 1089 S HN 0.853 nan 8.310 nan 0.000 0.529 1090 I N -2.689 117.965 120.570 0.140 0.000 3.889 1090 I HA 0.495 4.665 4.170 0.001 0.000 0.332 1090 I C 0.415 176.562 176.117 0.049 0.000 1.493 1090 I CA -0.537 60.860 61.300 0.163 0.000 1.158 1090 I CB -0.164 38.021 38.000 0.309 0.000 1.117 1090 I HN 0.083 nan 8.210 nan 0.000 0.411 1091 S N 1.301 116.973 115.700 -0.047 0.000 3.698 1091 S HA -0.149 4.321 4.470 0.001 0.000 0.338 1091 S C -0.219 174.168 174.600 -0.355 0.000 1.089 1091 S CA 0.617 58.684 58.200 -0.221 0.000 0.991 1091 S CB -1.106 61.843 63.200 -0.418 0.000 0.909 1091 S HN 0.591 nan 8.310 nan 0.000 0.485 1092 L N 1.432 122.528 121.223 -0.211 0.000 2.333 1092 L HA 0.828 5.168 4.340 0.001 0.000 0.280 1092 L C -0.737 175.940 176.870 -0.322 0.000 1.004 1092 L CA -0.435 54.194 54.840 -0.351 0.000 0.820 1092 L CB 2.042 43.970 42.059 -0.217 0.000 1.247 1092 L HN -0.011 nan 8.230 nan 0.000 0.416 1093 V N 5.570 125.222 119.914 -0.436 0.000 2.623 1093 V HA 0.390 4.510 4.120 0.001 0.000 0.304 1093 V C -1.112 174.790 176.094 -0.319 0.000 1.054 1093 V CA -0.569 61.563 62.300 -0.280 0.000 0.882 1093 V CB 1.639 33.390 31.823 -0.121 0.000 1.002 1093 V HN 0.569 nan 8.190 nan 0.000 0.424 1094 Y N 2.731 123.045 120.300 0.022 0.000 2.367 1094 Y HA 0.613 5.164 4.550 0.001 0.000 0.342 1094 Y C 1.140 177.077 175.900 0.063 0.000 0.979 1094 Y CA -0.316 57.812 58.100 0.048 0.000 1.161 1094 Y CB 1.634 40.120 38.460 0.043 0.000 1.155 1094 Y HN 0.768 nan 8.280 nan 0.000 0.503 1095 G N 4.417 113.350 108.800 0.221 0.000 2.580 1095 G HA2 0.349 4.310 3.960 0.001 0.000 0.278 1095 G HA3 0.349 4.310 3.960 0.001 0.000 0.278 1095 G C -2.453 172.540 174.900 0.155 0.000 1.212 1095 G CA -1.506 43.687 45.100 0.156 0.000 0.939 1095 G HN 0.292 nan 8.290 nan 0.000 0.513 1099 Q N 0.888 120.696 119.800 0.013 0.000 2.815 1099 Q HA 0.367 4.708 4.340 0.001 0.000 0.235 1099 Q C 1.168 177.131 176.000 -0.062 0.000 1.354 1099 Q CA 0.424 56.217 55.803 -0.016 0.000 0.953 1099 Q CB 0.755 29.514 28.738 0.035 0.000 1.613 1099 Q HN 0.352 nan 8.270 nan 0.000 0.572 1100 A N 1.677 124.424 122.820 -0.120 0.000 2.303 1100 A HA 0.132 4.453 4.320 0.001 0.000 0.217 1100 A C 0.561 178.051 177.584 -0.157 0.000 1.205 1100 A CA -0.109 51.847 52.037 -0.136 0.000 0.875 1100 A CB 0.831 19.738 19.000 -0.155 0.000 0.910 1100 A HN 0.384 nan 8.150 nan 0.000 0.501 1101 V N 1.528 121.359 119.914 -0.138 0.000 2.356 1101 V HA 0.163 4.283 4.120 0.001 0.000 0.258 1101 V C 1.449 177.477 176.094 -0.110 0.000 1.065 1101 V CA -0.215 62.008 62.300 -0.128 0.000 0.935 1101 V CB 0.423 32.191 31.823 -0.091 0.000 1.061 1101 V HN 0.557 nan 8.190 nan 0.000 0.484 1102 R N 2.550 122.972 120.500 -0.129 0.000 2.062 1102 R HA 0.024 4.364 4.340 0.001 0.000 0.229 1102 R C 0.618 176.832 176.300 -0.143 0.000 1.128 1102 R CA 1.026 57.058 56.100 -0.113 0.000 0.960 1102 R CB 0.370 30.606 30.300 -0.106 0.000 0.855 1102 R HN 0.684 nan 8.270 nan 0.000 0.432 1103 Q N -1.775 117.908 119.800 -0.195 0.000 2.377 1103 Q HA 0.542 4.883 4.340 0.001 0.000 0.279 1103 Q C -2.097 173.602 176.000 -0.502 0.000 1.049 1103 Q CA -0.423 55.131 55.803 -0.416 0.000 0.825 1103 Q CB 2.476 30.878 28.738 -0.560 0.000 1.401 1103 Q HN 0.254 nan 8.270 nan 0.000 0.404 1104 A N 2.587 125.032 122.820 -0.625 0.000 2.371 1104 A HA 0.850 5.171 4.320 0.001 0.000 0.311 1104 A C -1.687 175.600 177.584 -0.495 0.000 1.068 1104 A CA -0.528 51.289 52.037 -0.367 0.000 0.744 1104 A CB 1.160 20.067 19.000 -0.155 0.000 1.239 1104 A HN 0.582 nan 8.150 nan 0.000 0.435 1105 W N 1.374 122.699 121.300 0.042 0.000 2.781 1105 W HA 0.704 5.365 4.660 0.000 0.000 0.345 1105 W C -0.799 175.736 176.519 0.027 0.000 1.085 1105 W CA -0.609 56.758 57.345 0.036 0.000 1.198 1105 W CB 2.094 31.576 29.460 0.037 0.000 1.423 1105 W HN 0.657 nan 8.180 nan 0.000 0.532 1106 I N 0.904 121.623 120.570 0.248 0.000 2.656 1106 I HA 0.660 4.831 4.170 0.001 0.000 0.292 1106 I C -0.085 176.106 176.117 0.124 0.000 1.144 1106 I CA -0.177 61.204 61.300 0.135 0.000 1.038 1106 I CB 1.901 39.936 38.000 0.059 0.000 1.244 1106 I HN 0.439 nan 8.210 nan 0.000 0.420 1107 G N 4.322 113.174 108.800 0.085 0.000 3.108 1107 G HA2 0.352 4.312 3.960 0.001 0.000 0.268 1107 G HA3 0.352 4.312 3.960 0.001 0.000 0.268 1107 G C 0.036 174.960 174.900 0.041 0.000 1.361 1107 G CA -0.254 44.886 45.100 0.068 0.000 1.047 1107 G HN 0.617 nan 8.290 nan 0.000 0.540 1108 E N -0.708 119.514 120.200 0.036 0.000 2.152 1108 E HA -0.063 4.288 4.350 0.001 0.000 0.192 1108 E C 1.565 178.167 176.600 0.004 0.000 0.983 1108 E CA 1.105 57.520 56.400 0.025 0.000 0.818 1108 E CB 0.472 30.188 29.700 0.028 0.000 0.758 1108 E HN 0.539 nan 8.360 nan 0.000 0.467 1109 E N 0.146 120.349 120.200 0.004 0.000 2.399 1109 E HA -0.005 4.345 4.350 0.001 0.000 0.205 1109 E C 0.114 176.694 176.600 -0.033 0.000 0.906 1109 E CA 0.359 56.752 56.400 -0.012 0.000 0.998 1109 E CB 0.780 30.479 29.700 -0.001 0.000 1.002 1109 E HN 0.158 nan 8.360 nan 0.000 0.501 1110 T N -1.712 112.837 114.554 -0.008 0.000 2.930 1110 T HA 0.738 5.088 4.350 0.001 0.000 0.290 1110 T C -0.252 174.459 174.700 0.019 0.000 1.052 1110 T CA -0.532 61.556 62.100 -0.021 0.000 1.017 1110 T CB 1.752 70.672 68.868 0.087 0.000 1.137 1110 T HN 0.028 nan 8.240 nan 0.000 0.511 1111 S N 0.735 116.445 115.700 0.017 0.000 2.564 1111 S HA 0.802 5.272 4.470 0.001 0.000 0.274 1111 S C -1.529 173.202 174.600 0.217 0.000 1.124 1111 S CA -0.931 57.322 58.200 0.088 0.000 0.869 1111 S CB 1.704 64.900 63.200 -0.008 0.000 1.105 1111 S HN 1.021 nan 8.310 nan 0.000 0.472 1112 L N 1.554 122.954 121.223 0.294 0.000 2.464 1112 L HA 0.677 5.017 4.340 0.001 0.000 0.266 1112 L C -1.941 175.209 176.870 0.466 0.000 0.965 1112 L CA -0.592 54.480 54.840 0.387 0.000 0.833 1112 L CB 1.719 43.957 42.059 0.298 0.000 1.296 1112 L HN 0.897 nan 8.230 nan 0.000 0.405 1113 L N 3.843 125.291 121.223 0.376 0.000 2.333 1113 L HA 0.544 4.884 4.340 0.001 0.000 0.280 1113 L C -0.328 176.728 176.870 0.309 0.000 1.004 1113 L CA -0.545 54.459 54.840 0.273 0.000 0.820 1113 L CB 1.969 44.083 42.059 0.093 0.000 1.247 1113 L HN 0.626 nan 8.230 nan 0.000 0.416 1114 E N 4.182 124.547 120.200 0.275 0.000 2.167 1114 E HA 0.467 4.817 4.350 0.001 0.000 0.284 1114 E C -1.143 175.303 176.600 -0.256 0.000 1.016 1114 E CA -0.410 55.972 56.400 -0.030 0.000 0.817 1114 E CB 0.961 30.753 29.700 0.154 0.000 1.080 1114 E HN 0.440 nan 8.360 nan 0.000 0.397 1115 I N 4.572 124.830 120.570 -0.521 0.000 2.474 1115 I HA 0.303 4.473 4.170 0.001 0.000 0.294 1115 I C -0.157 175.643 176.117 -0.528 0.000 1.005 1115 I CA -0.566 60.382 61.300 -0.586 0.000 1.113 1115 I CB 1.716 39.152 38.000 -0.940 0.000 1.289 1115 I HN 0.605 nan 8.210 nan 0.000 0.436 1116 E N 4.646 124.669 120.200 -0.295 0.000 2.433 1116 E HA 0.561 4.911 4.350 0.001 0.000 0.273 1116 E C -1.533 175.009 176.600 -0.097 0.000 0.950 1116 E CA -0.972 55.333 56.400 -0.159 0.000 0.796 1116 E CB 1.969 31.599 29.700 -0.118 0.000 1.330 1116 E HN 0.174 nan 8.360 nan 0.000 0.455 1117 V N 2.427 122.311 119.914 -0.049 0.000 2.470 1117 V HA 0.204 4.325 4.120 0.001 0.000 0.276 1117 V C -2.039 174.018 176.094 -0.061 0.000 1.040 1117 V CA -1.237 61.029 62.300 -0.056 0.000 1.008 1117 V CB 0.241 32.035 31.823 -0.049 0.000 0.990 1117 V HN 0.632 nan 8.190 nan 0.000 0.477 1118 P HA 0.155 nan 4.420 nan 0.000 0.268 1118 P C 0.377 177.667 177.300 -0.017 0.000 1.204 1118 P CA -0.272 62.803 63.100 -0.041 0.000 0.768 1118 P CB 0.645 32.323 31.700 -0.037 0.000 0.842 1119 K N 2.837 123.238 120.400 0.002 0.000 2.103 1119 K HA -0.168 4.152 4.320 0.001 0.000 0.207 1119 K C 1.969 178.607 176.600 0.063 0.000 1.048 1119 K CA 2.018 58.319 56.287 0.023 0.000 0.930 1119 K CB -0.773 31.738 32.500 0.018 0.000 0.716 1119 K HN 0.480 nan 8.250 nan 0.000 0.444 1120 A N 0.217 123.081 122.820 0.073 0.000 2.015 1120 A HA -0.073 4.247 4.320 0.001 0.000 0.219 1120 A C 2.008 179.708 177.584 0.193 0.000 1.163 1120 A CA 1.052 53.170 52.037 0.136 0.000 0.646 1120 A CB -0.302 18.768 19.000 0.118 0.000 0.806 1120 A HN 0.247 nan 8.150 nan 0.000 0.448 1121 L N -1.104 120.153 121.223 0.057 0.000 2.249 1121 L HA 0.274 4.614 4.340 0.001 0.000 0.207 1121 L C 2.539 179.313 176.870 -0.160 0.000 1.090 1121 L CA 1.452 56.236 54.840 -0.093 0.000 0.802 1121 L CB -0.629 41.304 42.059 -0.209 0.000 0.947 1121 L HN 0.311 nan 8.230 nan 0.000 0.453 1122 A N 0.861 123.658 122.820 -0.038 0.000 1.944 1122 A HA -0.363 3.958 4.320 0.001 0.000 0.222 1122 A C 2.123 179.694 177.584 -0.022 0.000 1.237 1122 A CA 2.655 54.676 52.037 -0.026 0.000 0.668 1122 A CB -1.616 17.406 19.000 0.037 0.000 0.830 1122 A HN 0.719 nan 8.150 nan 0.000 0.471 1123 F N -0.296 119.621 119.950 -0.055 0.000 2.604 1123 F HA 0.051 4.578 4.527 0.000 0.000 0.298 1123 F C 1.804 177.577 175.800 -0.045 0.000 1.131 1123 F CA 1.318 59.293 58.000 -0.041 0.000 1.457 1123 F CB -0.486 38.499 39.000 -0.024 0.000 1.095 1123 F HN 0.318 nan 8.300 nan 0.000 0.574 1124 Q N 0.922 120.234 119.800 -0.814 0.000 2.408 1124 Q HA 0.248 4.588 4.340 0.001 0.000 0.205 1124 Q C 0.518 176.318 176.000 -0.335 0.000 0.919 1124 Q CA -0.106 55.287 55.803 -0.682 0.000 0.932 1124 Q CB 0.308 28.623 28.738 -0.705 0.000 1.058 1124 Q HN 0.422 nan 8.270 nan 0.000 0.517 1125 L N 0.506 121.562 121.223 -0.278 0.000 2.456 1125 L HA 0.186 4.526 4.340 0.001 0.000 0.272 1125 L C 0.316 177.119 176.870 -0.111 0.000 1.189 1125 L CA -0.187 54.555 54.840 -0.163 0.000 0.846 1125 L CB 0.583 42.557 42.059 -0.142 0.000 1.111 1125 L HN 0.018 nan 8.230 nan 0.000 0.475 1126 A N 1.794 124.565 122.820 -0.083 0.000 3.045 1126 A HA 0.515 4.835 4.320 0.001 0.000 0.244 1126 A C 0.795 178.350 177.584 -0.048 0.000 0.917 1126 A CA 0.230 52.194 52.037 -0.123 0.000 1.075 1126 A CB 0.283 19.113 19.000 -0.283 0.000 1.202 1126 A HN 1.022 nan 8.150 nan 0.000 0.486 1127 G N 0.587 109.390 108.800 0.004 0.000 2.162 1127 G HA2 -0.273 3.687 3.960 0.001 0.000 0.260 1127 G HA3 -0.273 3.687 3.960 0.001 0.000 0.260 1127 G C 0.053 175.005 174.900 0.087 0.000 0.976 1127 G CA 0.341 45.467 45.100 0.043 0.000 0.655 1127 G HN 1.057 nan 8.290 nan 0.000 0.533 1128 E N 0.978 121.248 120.200 0.117 0.000 2.414 1128 E HA 0.217 4.567 4.350 0.001 0.000 0.263 1128 E C -1.066 175.556 176.600 0.037 0.000 1.000 1128 E CA -0.787 55.671 56.400 0.097 0.000 0.914 1128 E CB 0.906 30.677 29.700 0.119 0.000 0.948 1128 E HN 0.212 nan 8.360 nan 0.000 0.444 1129 P HA -0.060 nan 4.420 nan 0.000 0.216 1129 P C 0.551 177.849 177.300 -0.004 0.000 1.154 1129 P CA 1.313 64.417 63.100 0.006 0.000 0.865 1129 P CB 0.294 31.992 31.700 -0.003 0.000 0.789 1130 I N -2.211 118.348 120.570 -0.017 0.000 2.649 1130 I HA 0.213 4.383 4.170 0.001 0.000 0.289 1130 I C -0.670 175.424 176.117 -0.037 0.000 1.222 1130 I CA -1.030 60.255 61.300 -0.024 0.000 1.046 1130 I CB 2.036 40.003 38.000 -0.054 0.000 1.272 1130 I HN -0.118 nan 8.210 nan 0.000 0.425 1131 H N 8.359 127.356 119.070 -0.121 0.000 2.652 1131 H HA 0.289 4.845 4.556 0.000 0.000 0.349 1131 H C -2.045 173.121 175.328 -0.270 0.000 1.099 1131 H CA -1.134 54.786 56.048 -0.213 0.000 1.417 1131 H CB 1.990 31.591 29.762 -0.268 0.000 1.457 1131 H HN 0.397 nan 8.280 nan 0.000 0.568 1132 P HA -0.250 nan 4.420 nan 0.000 0.219 1132 P C 1.754 178.838 177.300 -0.360 0.000 1.158 1132 P CA 1.279 64.041 63.100 -0.565 0.000 0.895 1132 P CB 0.224 31.429 31.700 -0.825 0.000 0.792 1133 V N -0.911 118.832 119.914 -0.285 0.000 2.287 1133 V HA -0.254 3.866 4.120 0.001 0.000 0.248 1133 V C 2.473 178.507 176.094 -0.099 0.000 1.053 1133 V CA 1.825 64.031 62.300 -0.156 0.000 1.027 1133 V CB -1.266 30.476 31.823 -0.134 0.000 0.646 1133 V HN 0.089 nan 8.190 nan 0.000 0.447 1134 L N -0.791 120.417 121.223 -0.024 0.000 2.093 1134 L HA -0.127 4.214 4.340 0.001 0.000 0.208 1134 L C 2.381 179.301 176.870 0.084 0.000 1.085 1134 L CA 1.625 56.507 54.840 0.071 0.000 0.755 1134 L CB -0.473 41.703 42.059 0.196 0.000 0.904 1134 L HN 0.307 nan 8.230 nan 0.000 0.435 1135 I N 0.304 120.873 120.570 -0.002 0.000 2.394 1135 I HA -0.301 3.869 4.170 0.001 0.000 0.251 1135 I C 2.108 178.174 176.117 -0.085 0.000 1.136 1135 I CA 1.591 62.870 61.300 -0.035 0.000 1.425 1135 I CB 0.043 38.001 38.000 -0.070 0.000 1.079 1135 I HN 0.309 nan 8.210 nan 0.000 0.425 1136 D N 0.969 121.302 120.400 -0.112 0.000 2.117 1136 D HA -0.190 4.450 4.640 0.001 0.000 0.197 1136 D C 2.145 178.358 176.300 -0.146 0.000 0.987 1136 D CA 1.520 55.446 54.000 -0.124 0.000 0.829 1136 D CB -0.011 40.709 40.800 -0.135 0.000 0.961 1136 D HN 0.401 nan 8.370 nan 0.000 0.460 1137 A N -0.364 122.361 122.820 -0.158 0.000 2.024 1137 A HA -0.161 4.159 4.320 0.001 0.000 0.220 1137 A C 2.410 179.922 177.584 -0.120 0.000 1.164 1137 A CA 1.399 53.323 52.037 -0.189 0.000 0.643 1137 A CB -0.975 17.912 19.000 -0.189 0.000 0.806 1137 A HN 0.533 nan 8.150 nan 0.000 0.451 1138 C N -0.495 118.762 119.300 -0.072 0.000 2.437 1138 C HA -0.015 4.445 4.460 0.001 0.000 0.283 1138 C C 2.679 177.620 174.990 -0.081 0.000 1.424 1138 C CA 1.364 60.361 59.018 -0.035 0.000 1.782 1138 C CB -1.515 26.229 27.740 0.007 0.000 1.833 1138 C HN 0.795 nan 8.230 nan 0.000 0.532 1139 T N -2.318 112.140 114.554 -0.159 0.000 3.086 1139 T HA 0.114 4.464 4.350 0.001 0.000 0.250 1139 T C 1.376 176.098 174.700 0.036 0.000 1.074 1139 T CA 0.056 62.041 62.100 -0.192 0.000 0.988 1139 T CB -0.378 68.105 68.868 -0.642 0.000 0.988 1139 T HN 0.532 nan 8.240 nan 0.000 0.530 1140 R N -0.076 120.422 120.500 -0.004 0.000 2.310 1140 R HA 0.417 4.757 4.340 0.001 0.000 0.202 1140 R C -0.426 175.910 176.300 0.060 0.000 0.933 1140 R CA 0.001 56.120 56.100 0.032 0.000 1.054 1140 R CB 0.038 30.315 30.300 -0.039 0.000 0.985 1140 R HN 0.291 nan 8.270 nan 0.000 0.489 1141 L N 0.064 121.272 121.223 -0.025 0.000 2.472 1141 L HA 0.354 4.695 4.340 0.001 0.000 0.260 1141 L C -0.851 175.879 176.870 -0.233 0.000 0.963 1141 L CA -0.314 54.457 54.840 -0.115 0.000 0.829 1141 L CB 2.382 44.414 42.059 -0.045 0.000 1.348 1141 L HN 0.050 nan 8.230 nan 0.000 0.408 1142 T N 0.691 115.042 114.554 -0.339 0.000 2.883 1142 T HA 0.598 4.948 4.350 0.001 0.000 0.301 1142 T C -2.562 171.976 174.700 -0.269 0.000 1.158 1142 T CA -1.694 60.185 62.100 -0.369 0.000 1.007 1142 T CB 1.855 70.396 68.868 -0.544 0.000 1.186 1142 T HN 0.384 nan 8.240 nan 0.000 0.499 1143 P HA 0.022 nan 4.420 nan 0.000 0.222 1143 P C 0.317 177.490 177.300 -0.211 0.000 1.147 1143 P CA 1.021 64.022 63.100 -0.167 0.000 0.790 1143 P CB -0.083 31.555 31.700 -0.104 0.000 0.780 1144 D N -1.543 118.746 120.400 -0.185 0.000 2.892 1144 D HA 0.067 4.708 4.640 0.001 0.000 0.291 1144 D C 1.044 177.304 176.300 -0.068 0.000 1.341 1144 D CA -0.538 53.380 54.000 -0.136 0.000 0.844 1144 D CB -0.662 40.100 40.800 -0.063 0.000 1.093 1144 D HN -0.001 nan 8.370 nan 0.000 0.480 1145 L N -0.403 120.612 121.223 -0.347 0.000 2.291 1145 L HA 0.059 4.399 4.340 0.001 0.000 0.214 1145 L C 1.216 178.029 176.870 -0.095 0.000 1.120 1145 L CA 1.263 55.895 54.840 -0.347 0.000 0.799 1145 L CB -0.408 41.322 42.059 -0.549 0.000 0.925 1145 L HN -0.028 nan 8.230 nan 0.000 0.446 1146 F N -0.782 119.217 119.950 0.082 0.000 2.407 1146 F HA -0.060 4.467 4.527 0.001 0.000 0.299 1146 F C 1.793 177.675 175.800 0.136 0.000 1.097 1146 F CA 0.315 58.361 58.000 0.077 0.000 1.422 1146 F CB -0.968 38.051 39.000 0.031 0.000 1.067 1146 F HN 0.142 nan 8.300 nan 0.000 0.539 1147 D N -0.330 120.235 120.400 0.274 0.000 2.324 1147 D HA -0.021 4.620 4.640 0.001 0.000 0.235 1147 D C -0.128 176.212 176.300 0.068 0.000 1.095 1147 D CA 0.290 54.375 54.000 0.141 0.000 0.871 1147 D CB -0.468 40.348 40.800 0.027 0.000 0.906 1147 D HN 0.086 nan 8.370 nan 0.000 0.522 1148 F N 1.801 121.735 119.950 -0.027 0.000 2.424 1148 F HA 0.092 4.620 4.527 0.001 0.000 0.356 1148 F C 1.127 177.069 175.800 0.237 0.000 1.110 1148 F CA -1.341 56.642 58.000 -0.028 0.000 1.161 1148 F CB 0.660 39.553 39.000 -0.178 0.000 1.115 1148 F HN -0.253 nan 8.300 nan 0.000 0.507 1149 S N 0.862 116.886 115.700 0.539 0.000 2.780 1149 S HA -0.003 4.467 4.470 0.001 0.000 0.339 1149 S C 0.841 175.637 174.600 0.327 0.000 1.183 1149 S CA -0.102 58.323 58.200 0.375 0.000 1.358 1149 S CB -0.264 63.119 63.200 0.306 0.000 1.167 1149 S HN 0.696 nan 8.310 nan 0.000 0.556 1150 S N 0.806 116.649 115.700 0.240 0.000 2.679 1150 S HA 0.096 4.566 4.470 0.001 0.000 0.233 1150 S C 0.391 175.062 174.600 0.119 0.000 0.951 1150 S CA -0.048 58.262 58.200 0.182 0.000 0.973 1150 S CB -0.307 62.987 63.200 0.157 0.000 0.778 1150 S HN 0.820 nan 8.310 nan 0.000 0.477 1151 D N 0.625 121.089 120.400 0.106 0.000 2.301 1151 D HA 0.123 4.763 4.640 0.001 0.000 0.206 1151 D C 1.436 177.767 176.300 0.052 0.000 0.979 1151 D CA 0.437 54.479 54.000 0.070 0.000 0.874 1151 D CB -0.287 40.551 40.800 0.064 0.000 0.968 1151 D HN 0.402 nan 8.370 nan 0.000 0.510 1152 S N -1.469 114.261 115.700 0.050 0.000 2.666 1152 S HA 0.431 4.901 4.470 0.001 0.000 0.239 1152 S C 1.489 176.123 174.600 0.055 0.000 1.031 1152 S CA 0.311 58.533 58.200 0.037 0.000 1.015 1152 S CB -0.135 63.074 63.200 0.014 0.000 0.981 1152 S HN 0.473 nan 8.310 nan 0.000 0.547 1153 G N 0.951 109.795 108.800 0.072 0.000 2.184 1153 G HA2 -0.242 3.718 3.960 0.001 0.000 0.264 1153 G HA3 -0.242 3.718 3.960 0.001 0.000 0.264 1153 G C 0.101 175.078 174.900 0.128 0.000 0.975 1153 G CA 0.321 45.478 45.100 0.095 0.000 0.642 1153 G HN 0.635 nan 8.290 nan 0.000 0.536 1154 V N 1.448 121.410 119.914 0.080 0.000 2.572 1154 V HA 0.484 4.604 4.120 0.001 0.000 0.291 1154 V C 0.792 176.869 176.094 -0.028 0.000 1.039 1154 V CA -0.337 62.000 62.300 0.062 0.000 1.055 1154 V CB 0.875 32.643 31.823 -0.091 0.000 0.969 1154 V HN 0.361 nan 8.190 nan 0.000 0.482 1155 F N 4.985 124.840 119.950 -0.160 0.000 2.418 1155 F HA 0.414 4.942 4.527 0.000 0.000 0.341 1155 F C -0.260 175.356 175.800 -0.307 0.000 1.120 1155 F CA -1.398 56.433 58.000 -0.281 0.000 1.232 1155 F CB 0.697 39.384 39.000 -0.522 0.000 1.175 1155 F HN 0.490 nan 8.300 nan 0.000 0.569 1156 W N 5.931 126.631 121.300 -0.999 0.000 2.316 1156 W HA 0.620 5.280 4.660 0.000 0.000 0.339 1156 W C -0.440 175.333 176.519 -1.244 0.000 1.002 1156 W CA -0.653 56.228 57.345 -0.773 0.000 1.465 1156 W CB 0.743 30.065 29.460 -0.230 0.000 1.300 1156 W HN 0.745 nan 8.180 nan 0.000 0.378 1157 A N 5.816 128.273 122.820 -0.605 0.000 2.320 1157 A HA 0.561 4.882 4.320 0.001 0.000 0.287 1157 A C -2.327 175.332 177.584 0.125 0.000 1.181 1157 A CA -1.662 50.264 52.037 -0.185 0.000 0.831 1157 A CB 0.106 19.155 19.000 0.082 0.000 1.102 1157 A HN 0.293 nan 8.150 nan 0.000 0.513 1158 P HA -0.027 nan 4.420 nan 0.000 0.262 1158 P C -0.191 177.421 177.300 0.520 0.000 1.182 1158 P CA 0.447 63.665 63.100 0.197 0.000 0.761 1158 P CB 0.364 32.183 31.700 0.198 0.000 0.795 1159 W N 6.313 127.736 121.300 0.205 0.000 3.471 1159 W HA 0.194 4.855 4.660 0.001 0.000 0.230 1159 W C 0.021 176.548 176.519 0.013 0.000 1.105 1159 W CA 0.507 57.962 57.345 0.183 0.000 1.631 1159 W CB 0.618 30.121 29.460 0.072 0.000 0.848 1159 W HN 0.292 nan 8.180 nan 0.000 0.766 1160 R N -0.070 120.308 120.500 -0.203 0.000 2.692 1160 R HA 0.626 4.966 4.340 0.001 0.000 0.269 1160 R C -2.287 173.811 176.300 -0.337 0.000 1.030 1160 R CA -0.837 54.938 56.100 -0.542 0.000 0.882 1160 R CB 1.824 31.681 30.300 -0.739 0.000 1.250 1160 R HN -0.193 nan 8.270 nan 0.000 0.465 1161 V N 2.197 121.911 119.914 -0.333 0.000 2.623 1161 V HA 0.240 4.360 4.120 0.001 0.000 0.304 1161 V C 0.330 176.342 176.094 -0.137 0.000 1.054 1161 V CA -0.849 61.375 62.300 -0.127 0.000 0.882 1161 V CB 1.703 33.549 31.823 0.038 0.000 1.002 1161 V HN 0.911 nan 8.190 nan 0.000 0.424 1162 K N 3.332 123.682 120.400 -0.083 0.000 2.001 1162 K HA 0.074 4.395 4.320 0.001 0.000 0.208 1162 K C 0.747 177.312 176.600 -0.058 0.000 1.048 1162 K CA 1.705 57.947 56.287 -0.076 0.000 0.932 1162 K CB 0.203 32.675 32.500 -0.047 0.000 0.715 1162 K HN 0.796 nan 8.250 nan 0.000 0.437 1166 L N 1.883 123.052 121.223 -0.092 0.000 2.470 1166 L HA 0.772 5.112 4.340 0.001 0.000 0.268 1166 L C 0.755 177.584 176.870 -0.068 0.000 0.964 1166 L CA -0.005 54.769 54.840 -0.110 0.000 0.839 1166 L CB 2.293 44.299 42.059 -0.089 0.000 1.276 1166 L HN 0.894 nan 8.230 nan 0.000 0.403 1167 S N 1.738 117.384 115.700 -0.091 0.000 2.421 1167 S HA 0.134 4.605 4.470 0.001 0.000 0.224 1167 S C -0.260 174.348 174.600 0.014 0.000 1.035 1167 S CA 1.027 59.194 58.200 -0.055 0.000 0.953 1167 S CB -0.167 62.994 63.200 -0.065 0.000 0.810 1167 S HN 0.854 nan 8.310 nan 0.000 0.497 1168 H N -1.808 117.331 119.070 0.116 0.000 2.990 1168 H HA 0.593 5.149 4.556 0.001 0.000 0.336 1168 H C -3.571 171.771 175.328 0.024 0.000 1.306 1168 H CA -2.508 53.561 56.048 0.036 0.000 1.118 1168 H CB -0.448 29.301 29.762 -0.022 0.000 1.856 1168 H HN -0.249 nan 8.280 nan 0.000 0.538 1169 P HA 0.072 nan 4.420 nan 0.000 0.267 1169 P C -0.012 177.327 177.300 0.066 0.000 1.200 1169 P CA 0.105 63.260 63.100 0.092 0.000 0.772 1169 P CB 0.299 32.012 31.700 0.022 0.000 0.855 1170 T N 1.055 115.591 114.554 -0.030 0.000 2.916 1170 T HA 0.291 4.642 4.350 0.001 0.000 0.303 1170 T C -1.901 172.706 174.700 -0.154 0.000 1.025 1170 T CA -1.164 60.817 62.100 -0.199 0.000 1.142 1170 T CB -0.398 68.262 68.868 -0.346 0.000 0.947 1170 T HN 0.237 nan 8.240 nan 0.000 0.544 1171 P HA 0.204 nan 4.420 nan 0.000 0.275 1171 P C 1.096 178.436 177.300 0.066 0.000 1.266 1171 P CA -0.600 62.452 63.100 -0.079 0.000 0.793 1171 P CB 0.628 32.263 31.700 -0.109 0.000 1.074 1172 S N -0.326 115.396 115.700 0.037 0.000 2.399 1172 S HA -0.150 4.321 4.470 0.001 0.000 0.231 1172 S C 0.881 175.523 174.600 0.070 0.000 1.022 1172 S CA 0.520 58.749 58.200 0.049 0.000 0.983 1172 S CB -0.528 62.676 63.200 0.006 0.000 0.803 1172 S HN 0.704 nan 8.310 nan 0.000 0.480 1173 R N -0.094 120.449 120.500 0.071 0.000 2.621 1173 R HA 0.671 5.011 4.340 0.001 0.000 0.284 1173 R C -0.921 175.428 176.300 0.082 0.000 0.998 1173 R CA -1.072 55.027 56.100 -0.001 0.000 0.895 1173 R CB 1.112 31.349 30.300 -0.106 0.000 1.195 1173 R HN 0.348 nan 8.270 nan 0.000 0.450 1174 F N -0.230 119.615 119.950 -0.175 0.000 2.923 1174 F HA 0.654 5.181 4.527 0.001 0.000 0.323 1174 F C -1.837 173.811 175.800 -0.252 0.000 1.189 1174 F CA -1.468 56.481 58.000 -0.085 0.000 0.930 1174 F CB 1.166 40.300 39.000 0.222 0.000 1.414 1174 F HN 0.350 nan 8.300 nan 0.000 0.496 1175 Y N 0.586 121.068 120.300 0.303 0.000 2.536 1175 Y HA 0.766 5.317 4.550 0.001 0.000 0.347 1175 Y C -0.368 175.666 175.900 0.224 0.000 1.000 1175 Y CA -1.240 56.947 58.100 0.145 0.000 1.051 1175 Y CB 2.332 40.867 38.460 0.125 0.000 1.259 1175 Y HN 0.911 nan 8.280 nan 0.000 0.468 1176 A N 2.241 125.245 122.820 0.307 0.000 2.291 1176 A HA 0.583 4.904 4.320 0.001 0.000 0.311 1176 A C -2.177 175.578 177.584 0.285 0.000 1.224 1176 A CA -0.564 51.620 52.037 0.245 0.000 0.821 1176 A CB 0.209 19.293 19.000 0.139 0.000 1.172 1176 A HN 0.621 nan 8.150 nan 0.000 0.494 1177 Y N 2.907 123.265 120.300 0.097 0.000 2.341 1177 Y HA 0.569 5.120 4.550 0.001 0.000 0.338 1177 Y C -0.994 174.936 175.900 0.050 0.000 0.965 1177 Y CA -1.195 56.942 58.100 0.061 0.000 1.108 1177 Y CB 1.747 40.227 38.460 0.033 0.000 1.180 1177 Y HN 0.418 nan 8.280 nan 0.000 0.458 1178 V N 7.418 127.146 119.914 -0.310 0.000 2.384 1178 V HA 0.267 4.388 4.120 0.001 0.000 0.287 1178 V C -0.080 175.659 176.094 -0.592 0.000 1.020 1178 V CA -0.515 61.584 62.300 -0.335 0.000 0.850 1178 V CB 1.531 33.277 31.823 -0.128 0.000 0.987 1178 V HN 0.825 nan 8.190 nan 0.000 0.436 1179 E N 2.323 122.202 120.200 -0.536 0.000 2.276 1179 E HA 0.061 4.412 4.350 0.001 0.000 0.193 1179 E C -0.056 176.427 176.600 -0.194 0.000 0.983 1179 E CA 0.367 56.495 56.400 -0.453 0.000 0.861 1179 E CB 0.285 29.802 29.700 -0.304 0.000 0.817 1179 E HN 0.874 nan 8.360 nan 0.000 0.485 1180 E N -0.053 120.068 120.200 -0.132 0.000 2.317 1180 E HA 0.363 4.713 4.350 0.001 0.000 0.270 1180 E C -2.670 173.897 176.600 -0.055 0.000 0.885 1180 E CA -3.014 53.346 56.400 -0.067 0.000 0.760 1180 E CB 0.421 30.101 29.700 -0.034 0.000 1.227 1180 E HN -0.242 nan 8.360 nan 0.000 0.434 1181 P HA -0.002 nan 4.420 nan 0.000 0.269 1181 P C -0.281 177.004 177.300 -0.025 0.000 1.215 1181 P CA -0.340 62.727 63.100 -0.055 0.000 0.780 1181 P CB 0.493 32.164 31.700 -0.047 0.000 0.898 1182 S N 1.590 117.268 115.700 -0.036 0.000 2.537 1182 S HA 0.105 4.575 4.470 0.001 0.000 0.286 1182 S C 0.371 174.969 174.600 -0.003 0.000 1.299 1182 S CA -0.640 57.583 58.200 0.037 0.000 1.067 1182 S CB 0.167 63.378 63.200 0.018 0.000 0.864 1182 S HN 0.501 nan 8.310 nan 0.000 0.494 1183 R N 2.447 122.970 120.500 0.037 0.000 2.347 1183 R HA 0.448 4.788 4.340 0.001 0.000 0.304 1183 R C -1.272 175.009 176.300 -0.031 0.000 1.072 1183 R CA -0.292 55.810 56.100 0.003 0.000 0.980 1183 R CB 0.273 30.588 30.300 0.025 0.000 0.986 1183 R HN 0.541 nan 8.270 nan 0.000 0.448 1184 V N 5.562 125.443 119.914 -0.056 0.000 2.384 1184 V HA 0.272 4.392 4.120 0.001 0.000 0.287 1184 V C -0.315 175.754 176.094 -0.041 0.000 1.020 1184 V CA -0.881 61.369 62.300 -0.083 0.000 0.850 1184 V CB 1.354 33.108 31.823 -0.116 0.000 0.987 1184 V HN 0.815 nan 8.190 nan 0.000 0.436 1185 N N 4.024 122.707 118.700 -0.028 0.000 2.678 1185 N HA 0.190 4.931 4.740 0.001 0.000 0.231 1185 N C 1.078 176.581 175.510 -0.012 0.000 1.038 1185 N CA -0.121 52.922 53.050 -0.011 0.000 0.932 1185 N CB 0.938 39.426 38.487 0.002 0.000 1.176 1185 N HN 0.720 nan 8.380 nan 0.000 0.511 1186 E N 1.329 121.522 120.200 -0.012 0.000 2.082 1186 E HA -0.381 3.969 4.350 0.001 0.000 0.215 1186 E C 1.181 177.774 176.600 -0.012 0.000 1.048 1186 E CA 1.940 58.336 56.400 -0.008 0.000 0.869 1186 E CB 0.094 29.789 29.700 -0.007 0.000 0.773 1186 E HN 0.611 nan 8.360 nan 0.000 0.466 1187 Q N 1.007 120.799 119.800 -0.013 0.000 1.975 1187 Q HA -0.142 4.198 4.340 0.001 0.000 0.205 1187 Q C 2.087 178.067 176.000 -0.034 0.000 0.990 1187 Q CA 1.608 57.400 55.803 -0.018 0.000 0.845 1187 Q CB -0.411 28.321 28.738 -0.009 0.000 0.913 1187 Q HN 0.321 nan 8.270 nan 0.000 0.420 1188 L N -0.029 121.171 121.223 -0.038 0.000 2.456 1188 L HA -0.049 4.291 4.340 0.001 0.000 0.224 1188 L C 0.405 177.197 176.870 -0.130 0.000 1.148 1188 L CA 0.716 55.508 54.840 -0.080 0.000 0.825 1188 L CB -0.269 41.759 42.059 -0.053 0.000 0.937 1188 L HN 0.472 nan 8.230 nan 0.000 0.450 1189 Q N 0.271 120.031 119.800 -0.068 0.000 2.478 1189 Q HA -0.181 4.159 4.340 0.001 0.000 0.286 1189 Q C 0.100 176.111 176.000 0.018 0.000 1.299 1189 Q CA 0.790 56.572 55.803 -0.034 0.000 0.826 1189 Q CB -1.834 26.853 28.738 -0.085 0.000 1.199 1189 Q HN 0.637 nan 8.270 nan 0.000 0.451 1190 T N -2.749 111.812 114.554 0.012 0.000 2.924 1190 T HA 0.793 5.143 4.350 0.001 0.000 0.291 1190 T C -0.253 174.441 174.700 -0.010 0.000 1.045 1190 T CA -1.107 61.017 62.100 0.041 0.000 1.015 1190 T CB 2.258 71.127 68.868 0.000 0.000 1.103 1190 T HN 0.239 nan 8.240 nan 0.000 0.496 1191 R N 0.951 121.410 120.500 -0.068 0.000 2.561 1191 R HA 0.699 5.040 4.340 0.001 0.000 0.297 1191 R C -0.741 175.576 176.300 0.028 0.000 0.969 1191 R CA -0.792 55.220 56.100 -0.147 0.000 0.879 1191 R CB 2.154 32.145 30.300 -0.516 0.000 1.178 1191 R HN 0.955 nan 8.270 nan 0.000 0.445 1192 S N 1.851 117.606 115.700 0.090 0.000 2.548 1192 S HA 0.763 5.233 4.470 0.001 0.000 0.286 1192 S C -1.008 173.742 174.600 0.251 0.000 1.098 1192 S CA -0.794 57.467 58.200 0.100 0.000 0.930 1192 S CB 1.383 64.608 63.200 0.042 0.000 1.070 1192 S HN 0.642 nan 8.310 nan 0.000 0.480 1193 Y N -1.343 119.038 120.300 0.134 0.000 2.764 1193 Y HA 0.811 5.362 4.550 0.001 0.000 0.331 1193 Y C -1.788 174.184 175.900 0.121 0.000 1.280 1193 Y CA -1.225 56.940 58.100 0.110 0.000 1.065 1193 Y CB 0.368 38.892 38.460 0.107 0.000 1.319 1193 Y HN 0.500 nan 8.280 nan 0.000 0.453 1194 D N 0.928 121.473 120.400 0.243 0.000 2.481 1194 D HA 0.647 5.287 4.640 0.001 0.000 0.244 1194 D C -1.129 175.239 176.300 0.113 0.000 1.057 1194 D CA -0.134 53.932 54.000 0.111 0.000 0.848 1194 D CB 2.742 43.573 40.800 0.051 0.000 1.388 1194 D HN 0.608 nan 8.370 nan 0.000 0.475 1195 I N 1.150 121.750 120.570 0.049 0.000 2.499 1195 I HA 0.201 4.371 4.170 0.001 0.000 0.288 1195 I C -0.445 175.674 176.117 0.004 0.000 1.048 1195 I CA -0.856 60.464 61.300 0.033 0.000 1.062 1195 I CB 2.160 40.169 38.000 0.015 0.000 1.238 1195 I HN -0.008 nan 8.210 nan 0.000 0.426 1196 Q N 5.271 125.092 119.800 0.035 0.000 2.278 1196 Q HA 0.598 4.939 4.340 0.001 0.000 0.257 1196 Q C -1.517 174.512 176.000 0.047 0.000 0.928 1196 Q CA -0.359 55.470 55.803 0.044 0.000 0.932 1196 Q CB 1.436 30.261 28.738 0.145 0.000 1.221 1196 Q HN 0.544 nan 8.270 nan 0.000 0.434 1197 L N 5.165 126.318 121.223 -0.117 0.000 2.260 1197 L HA 0.440 4.781 4.340 0.001 0.000 0.289 1197 L C -0.904 175.854 176.870 -0.186 0.000 1.057 1197 L CA 0.138 54.844 54.840 -0.223 0.000 0.811 1197 L CB 0.665 42.295 42.059 -0.715 0.000 1.184 1197 L HN 0.564 nan 8.230 nan 0.000 0.429 1198 L N 2.958 124.343 121.223 0.270 0.000 2.346 1198 L HA 0.511 4.851 4.340 0.001 0.000 0.276 1198 L C -0.082 177.234 176.870 0.743 0.000 1.006 1198 L CA -1.059 54.044 54.840 0.438 0.000 0.817 1198 L CB 1.674 43.900 42.059 0.278 0.000 1.272 1198 L HN 0.571 nan 8.230 nan 0.000 0.421 1199 D N 0.906 121.688 120.400 0.636 0.000 2.398 1199 D HA -0.069 4.572 4.640 0.001 0.000 0.264 1199 D C 0.887 177.391 176.300 0.341 0.000 1.263 1199 D CA -0.277 53.934 54.000 0.352 0.000 1.037 1199 D CB 0.621 41.444 40.800 0.038 0.000 1.101 1199 D HN 0.627 nan 8.370 nan 0.000 0.551 1200 E N -1.352 118.970 120.200 0.203 0.000 2.153 1200 E HA -0.150 4.200 4.350 0.001 0.000 0.194 1200 E C 1.638 178.349 176.600 0.186 0.000 0.988 1200 E CA 1.889 58.416 56.400 0.211 0.000 0.811 1200 E CB -0.287 29.471 29.700 0.098 0.000 0.746 1200 E HN 0.563 nan 8.360 nan 0.000 0.466 1201 T N -1.927 112.697 114.554 0.117 0.000 3.043 1201 T HA 0.196 4.546 4.350 0.001 0.000 0.263 1201 T C 1.422 176.143 174.700 0.036 0.000 1.094 1201 T CA 0.634 62.771 62.100 0.061 0.000 1.127 1201 T CB 0.315 69.206 68.868 0.038 0.000 0.905 1201 T HN 0.362 nan 8.240 nan 0.000 0.490 1202 G N 1.160 110.007 108.800 0.080 0.000 2.175 1202 G HA2 -0.198 3.763 3.960 0.001 0.000 0.182 1202 G HA3 -0.198 3.763 3.960 0.001 0.000 0.182 1202 G C -0.121 174.813 174.900 0.056 0.000 1.003 1202 G CA -0.169 44.939 45.100 0.014 0.000 0.666 1202 G HN 0.628 nan 8.290 nan 0.000 0.506 1203 Q N 0.797 120.667 119.800 0.117 0.000 2.286 1203 Q HA 0.678 5.019 4.340 0.001 0.000 0.257 1203 Q C 0.685 176.820 176.000 0.224 0.000 0.941 1203 Q CA 0.205 56.089 55.803 0.135 0.000 0.912 1203 Q CB 0.869 29.685 28.738 0.130 0.000 1.192 1203 Q HN 0.923 nan 8.270 nan 0.000 0.410 1204 A N 3.893 126.807 122.820 0.157 0.000 2.440 1204 A HA 0.321 4.642 4.320 0.001 0.000 0.251 1204 A C -0.277 177.411 177.584 0.174 0.000 1.089 1204 A CA -0.263 51.852 52.037 0.131 0.000 0.779 1204 A CB -0.249 18.780 19.000 0.049 0.000 1.022 1204 A HN 0.895 nan 8.150 nan 0.000 0.492 1205 F N -0.076 119.830 119.950 -0.074 0.000 2.915 1205 F HA 0.590 5.117 4.527 0.001 0.000 0.347 1205 F C 0.366 176.018 175.800 -0.247 0.000 1.104 1205 F CA -0.117 57.742 58.000 -0.236 0.000 1.126 1205 F CB -0.006 38.697 39.000 -0.494 0.000 1.145 1205 F HN 0.795 nan 8.300 nan 0.000 0.541 1206 G N 1.217 109.641 108.800 -0.626 0.000 2.601 1206 G HA2 0.612 4.572 3.960 0.001 0.000 0.291 1206 G HA3 0.612 4.572 3.960 0.001 0.000 0.291 1206 G C -1.981 172.727 174.900 -0.320 0.000 1.456 1206 G CA -1.040 43.777 45.100 -0.471 0.000 0.804 1206 G HN 0.505 nan 8.290 nan 0.000 0.499 1207 R N -0.718 119.664 120.500 -0.197 0.000 2.739 1207 R HA 0.764 5.104 4.340 0.001 0.000 0.271 1207 R C -1.715 174.533 176.300 -0.087 0.000 1.010 1207 R CA -1.060 54.966 56.100 -0.123 0.000 0.897 1207 R CB 1.645 31.901 30.300 -0.074 0.000 1.236 1207 R HN 0.402 nan 8.270 nan 0.000 0.466 1208 I N 2.339 122.873 120.570 -0.060 0.000 2.411 1208 I HA 0.337 4.507 4.170 0.001 0.000 0.284 1208 I C -1.017 175.101 176.117 0.001 0.000 1.012 1208 I CA -1.087 60.195 61.300 -0.029 0.000 1.119 1208 I CB 1.842 39.807 38.000 -0.058 0.000 1.261 1208 I HN 0.496 nan 8.210 nan 0.000 0.448 1209 N N 4.580 123.286 118.700 0.011 0.000 2.400 1209 N HA 0.424 5.164 4.740 0.001 0.000 0.288 1209 N C 0.615 176.138 175.510 0.023 0.000 1.024 1209 N CA -0.177 52.881 53.050 0.014 0.000 0.894 1209 N CB 2.026 40.513 38.487 -0.001 0.000 1.173 1209 N HN 0.882 nan 8.380 nan 0.000 0.487 1210 G N 1.431 110.246 108.800 0.024 0.000 2.246 1210 G HA2 -0.292 3.668 3.960 0.001 0.000 0.273 1210 G HA3 -0.292 3.668 3.960 0.001 0.000 0.273 1210 G C -0.219 174.678 174.900 -0.005 0.000 1.055 1210 G CA -0.278 44.827 45.100 0.008 0.000 0.851 1210 G HN 0.583 nan 8.290 nan 0.000 0.500 1211 F N 2.607 122.448 119.950 -0.183 0.000 2.506 1211 F HA 0.469 4.996 4.527 0.001 0.000 0.369 1211 F C 0.684 176.339 175.800 -0.243 0.000 1.114 1211 F CA 0.516 58.372 58.000 -0.239 0.000 1.121 1211 F CB 0.538 39.298 39.000 -0.399 0.000 1.104 1211 F HN 0.086 nan 8.300 nan 0.000 0.564 1212 T N 6.683 120.924 114.554 -0.523 0.000 2.771 1212 T HA 0.511 4.861 4.350 0.001 0.000 0.281 1212 T C -0.363 174.193 174.700 -0.240 0.000 0.982 1212 T CA -0.681 61.278 62.100 -0.236 0.000 0.978 1212 T CB 1.216 70.134 68.868 0.083 0.000 0.930 1212 T HN 0.472 nan 8.240 nan 0.000 0.447 1213 V N 0.980 120.850 119.914 -0.073 0.000 2.732 1213 V HA 0.794 4.914 4.120 0.001 0.000 0.310 1213 V C -0.341 175.908 176.094 0.258 0.000 1.053 1213 V CA -0.984 61.380 62.300 0.107 0.000 0.957 1213 V CB 1.681 33.634 31.823 0.217 0.000 1.018 1213 V HN 0.822 nan 8.190 nan 0.000 0.452 1214 K N 1.930 122.480 120.400 0.250 0.000 2.469 1214 K HA 0.508 4.829 4.320 0.001 0.000 0.254 1214 K C -0.486 176.066 176.600 -0.080 0.000 0.939 1214 K CA -0.945 55.406 56.287 0.106 0.000 0.812 1214 K CB 2.315 34.662 32.500 -0.256 0.000 1.301 1214 K HN 0.835 nan 8.250 nan 0.000 0.433 1215 R N 1.166 121.405 120.500 -0.435 0.000 2.538 1215 R HA 0.110 4.450 4.340 0.001 0.000 0.282 1215 R C -0.801 175.281 176.300 -0.363 0.000 1.009 1215 R CA 0.370 56.023 56.100 -0.745 0.000 1.063 1215 R CB 0.589 30.379 30.300 -0.849 0.000 0.945 1215 R HN 0.544 nan 8.270 nan 0.000 0.414 1216 A N 6.760 129.400 122.820 -0.300 0.000 2.605 1216 A HA 0.388 4.708 4.320 0.001 0.000 0.293 1216 A C -2.463 175.121 177.584 0.001 0.000 1.216 1216 A CA -1.701 50.277 52.037 -0.098 0.000 0.742 1216 A CB 1.111 20.072 19.000 -0.065 0.000 1.170 1216 A HN 0.413 nan 8.150 nan 0.000 0.443 1217 P HA 0.080 nan 4.420 nan 0.000 0.269 1217 P C 1.331 178.579 177.300 -0.087 0.000 1.209 1217 P CA 0.100 63.185 63.100 -0.025 0.000 0.776 1217 P CB 1.065 32.727 31.700 -0.062 0.000 0.876 1218 S N 1.726 117.163 115.700 -0.440 0.000 2.374 1218 S HA -0.283 4.187 4.470 0.001 0.000 0.227 1218 S C 1.634 176.063 174.600 -0.285 0.000 1.037 1218 S CA 1.710 59.473 58.200 -0.729 0.000 1.024 1218 S CB -0.619 61.912 63.200 -1.114 0.000 0.861 1218 S HN 0.459 nan 8.310 nan 0.000 0.456 1219 Q N 0.032 119.717 119.800 -0.192 0.000 2.096 1219 Q HA -0.070 4.270 4.340 0.001 0.000 0.204 1219 Q C 2.299 178.269 176.000 -0.049 0.000 0.982 1219 Q CA 1.689 57.428 55.803 -0.107 0.000 0.850 1219 Q CB -0.262 28.429 28.738 -0.078 0.000 0.901 1219 Q HN 0.544 nan 8.270 nan 0.000 0.422 1220 L N -1.028 120.192 121.223 -0.006 0.000 2.127 1220 L HA -0.080 4.261 4.340 0.001 0.000 0.203 1220 L C 2.253 179.194 176.870 0.119 0.000 1.080 1220 L CA 0.486 55.358 54.840 0.053 0.000 0.768 1220 L CB -0.353 41.745 42.059 0.066 0.000 0.924 1220 L HN 0.181 nan 8.230 nan 0.000 0.444 1221 F N 1.066 120.996 119.950 -0.034 0.000 2.113 1221 F HA -0.116 4.411 4.527 0.001 0.000 0.297 1221 F C 1.790 177.535 175.800 -0.091 0.000 1.103 1221 F CA 1.378 59.388 58.000 0.018 0.000 1.248 1221 F CB -0.069 39.002 39.000 0.118 0.000 0.999 1221 F HN -0.134 nan 8.300 nan 0.000 0.475 1222 L N 0.185 121.242 121.223 -0.277 0.000 2.737 1222 L HA 0.189 4.530 4.340 0.001 0.000 0.236 1222 L C 0.229 176.846 176.870 -0.422 0.000 1.219 1222 L CA 0.095 54.511 54.840 -0.707 0.000 1.021 1222 L CB -0.549 41.097 42.059 -0.689 0.000 1.291 1222 L HN 0.029 nan 8.230 nan 0.000 0.470 1223 K N 0.000 120.315 120.400 -0.142 0.000 2.780 1223 K HA 0.000 4.320 4.320 0.001 0.000 0.191 1223 K CA 0.000 56.297 56.287 0.016 0.000 0.838 1223 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 1223 K HN 0.000 nan 8.250 nan 0.000 0.543