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_D 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 0.000 175.357 175.328 0.048 0.000 0.993 939 H CA 0.000 56.073 56.048 0.042 0.000 1.023 939 H CB 0.000 29.787 29.762 0.042 0.000 1.292 940 R N 2.558 122.897 120.500 -0.268 0.000 2.127 940 R HA -0.128 4.211 4.340 -0.000 0.000 0.238 940 R C 1.416 177.660 176.300 -0.093 0.000 1.134 940 R CA 1.743 57.728 56.100 -0.191 0.000 0.975 940 R CB 0.155 30.341 30.300 -0.191 0.000 0.865 940 R HN 0.482 nan 8.270 nan 0.000 0.447 941 L N 0.237 121.295 121.223 -0.275 0.000 2.102 941 L HA -0.000 4.339 4.340 -0.000 0.000 0.202 941 L C 1.876 178.835 176.870 0.149 0.000 1.076 941 L CA 1.519 56.376 54.840 0.030 0.000 0.761 941 L CB -0.048 41.983 42.059 -0.047 0.000 0.921 941 L HN 0.156 nan 8.230 nan 0.000 0.444 942 L N -1.538 119.819 121.223 0.224 0.000 2.416 942 L HA 0.357 4.697 4.340 -0.000 0.000 0.216 942 L C 1.411 178.406 176.870 0.208 0.000 1.098 942 L CA 0.363 55.296 54.840 0.155 0.000 0.840 942 L CB -0.473 41.559 42.059 -0.046 0.000 0.981 942 L HN 0.496 nan 8.230 nan 0.000 0.462 943 G N 0.688 109.608 108.800 0.200 0.000 2.498 943 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.251 943 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.251 943 G C -0.472 174.491 174.900 0.104 0.000 1.170 943 G CA -0.195 44.982 45.100 0.129 0.000 0.944 943 G HN 0.352 nan 8.290 nan 0.000 0.567 944 N N 0.955 119.602 118.700 -0.089 0.000 2.479 944 N HA 0.523 5.262 4.740 -0.000 0.000 0.285 944 N C -0.118 175.319 175.510 -0.121 0.000 1.075 944 N CA -0.301 52.643 53.050 -0.177 0.000 0.967 944 N CB 1.733 39.944 38.487 -0.461 0.000 1.137 944 N HN 0.688 nan 8.380 nan 0.000 0.472 945 K N 2.231 122.609 120.400 -0.036 0.000 2.234 945 K HA 0.422 4.742 4.320 -0.000 0.000 0.277 945 K C -1.375 175.151 176.600 -0.123 0.000 1.038 945 K CA -0.583 55.599 56.287 -0.174 0.000 0.888 945 K CB 0.565 33.019 32.500 -0.078 0.000 1.091 945 K HN 0.431 nan 8.250 nan 0.000 0.467 946 L N 4.139 125.270 121.223 -0.154 0.000 2.356 946 L HA 0.327 4.666 4.340 -0.000 0.000 0.277 946 L C -1.119 175.673 176.870 -0.129 0.000 0.996 946 L CA -0.175 54.626 54.840 -0.066 0.000 0.822 946 L CB 1.748 43.823 42.059 0.027 0.000 1.256 946 L HN 0.621 nan 8.230 nan 0.000 0.413 947 E N 6.366 126.512 120.200 -0.089 0.000 2.109 947 E HA 0.331 4.680 4.350 -0.000 0.000 0.278 947 E C -1.065 175.499 176.600 -0.060 0.000 0.954 947 E CA -0.618 55.732 56.400 -0.083 0.000 0.779 947 E CB 1.441 31.105 29.700 -0.060 0.000 1.093 947 E HN 0.511 nan 8.360 nan 0.000 0.401 948 L N 2.530 123.714 121.223 -0.065 0.000 2.361 948 L HA 0.125 4.465 4.340 -0.000 0.000 0.278 948 L C 1.370 178.219 176.870 -0.036 0.000 1.113 948 L CA -0.239 54.570 54.840 -0.053 0.000 0.849 948 L CB 0.622 42.644 42.059 -0.062 0.000 1.155 948 L HN 0.727 nan 8.230 nan 0.000 0.452 949 A N 2.622 125.425 122.820 -0.029 0.000 1.969 949 A HA -0.135 4.184 4.320 -0.000 0.000 0.218 949 A C 2.406 179.980 177.584 -0.017 0.000 1.169 949 A CA 1.802 53.827 52.037 -0.020 0.000 0.635 949 A CB -0.157 18.833 19.000 -0.017 0.000 0.810 949 A HN 0.762 nan 8.150 nan 0.000 0.445 950 S N -1.020 114.668 115.700 -0.020 0.000 2.371 950 S HA -0.104 4.365 4.470 -0.000 0.000 0.224 950 S C 2.012 176.605 174.600 -0.012 0.000 1.029 950 S CA 2.219 60.409 58.200 -0.016 0.000 0.978 950 S CB -0.248 62.941 63.200 -0.019 0.000 0.833 950 S HN 0.834 nan 8.310 nan 0.000 0.466 951 T N -3.735 110.810 114.554 -0.014 0.000 2.959 951 T HA 0.436 4.785 4.350 -0.000 0.000 0.254 951 T C 1.332 176.031 174.700 -0.000 0.000 1.003 951 T CA 0.877 62.975 62.100 -0.005 0.000 0.950 951 T CB 0.346 69.212 68.868 -0.004 0.000 1.090 951 T HN 0.745 nan 8.240 nan 0.000 0.503 952 G N 1.482 110.276 108.800 -0.011 0.000 2.147 952 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.244 952 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.244 952 G C -0.241 174.652 174.900 -0.012 0.000 1.005 952 G CA 0.157 45.252 45.100 -0.008 0.000 0.713 952 G HN 0.702 nan 8.290 nan 0.000 0.515 953 Q N -0.329 119.451 119.800 -0.034 0.000 2.212 953 Q HA 0.688 5.028 4.340 -0.000 0.000 0.238 953 Q C -0.073 175.872 176.000 -0.091 0.000 0.955 953 Q CA 0.011 55.776 55.803 -0.063 0.000 0.906 953 Q CB 1.183 29.853 28.738 -0.112 0.000 1.215 953 Q HN 0.217 nan 8.270 nan 0.000 0.478 954 T N 1.105 115.590 114.554 -0.114 0.000 2.841 954 T HA 0.552 4.902 4.350 -0.000 0.000 0.285 954 T C -0.765 173.801 174.700 -0.222 0.000 0.991 954 T CA -0.485 61.502 62.100 -0.188 0.000 0.966 954 T CB 0.599 69.351 68.868 -0.193 0.000 0.962 954 T HN 0.330 nan 8.240 nan 0.000 0.438 955 I N 3.024 123.440 120.570 -0.256 0.000 2.404 955 I HA 0.411 4.581 4.170 -0.000 0.000 0.293 955 I C -1.155 174.829 176.117 -0.222 0.000 0.992 955 I CA -0.900 60.310 61.300 -0.149 0.000 1.149 955 I CB 1.352 39.313 38.000 -0.066 0.000 1.315 955 I HN 0.614 nan 8.210 nan 0.000 0.446 956 Y N 5.035 125.393 120.300 0.097 0.000 2.356 956 Y HA 0.381 4.930 4.550 -0.001 0.000 0.334 956 Y C -0.129 175.860 175.900 0.149 0.000 0.958 956 Y CA -0.713 57.441 58.100 0.091 0.000 1.196 956 Y CB 0.648 39.153 38.460 0.075 0.000 1.137 956 Y HN 0.535 nan 8.280 nan 0.000 0.485 957 H N 0.739 119.924 119.070 0.192 0.000 2.572 957 H HA 0.763 5.318 4.556 -0.000 0.000 0.359 957 H C -0.928 174.507 175.328 0.179 0.000 1.134 957 H CA -1.014 55.136 56.048 0.170 0.000 1.187 957 H CB 1.729 31.564 29.762 0.122 0.000 1.597 957 H HN 0.597 nan 8.280 nan 0.000 0.524 958 Q N 1.358 121.301 119.800 0.237 0.000 2.534 958 Q HA 0.342 4.682 4.340 -0.000 0.000 0.290 958 Q C -1.635 174.484 176.000 0.198 0.000 0.991 958 Q CA -1.175 54.736 55.803 0.179 0.000 0.783 958 Q CB 1.874 30.720 28.738 0.180 0.000 1.470 958 Q HN 0.560 nan 8.270 nan 0.000 0.406 959 D N 1.569 122.066 120.400 0.161 0.000 2.347 959 D HA 0.404 5.044 4.640 -0.000 0.000 0.235 959 D C -0.669 175.714 176.300 0.137 0.000 1.149 959 D CA -0.062 54.017 54.000 0.131 0.000 0.850 959 D CB 0.741 41.599 40.800 0.097 0.000 1.061 959 D HN 0.386 nan 8.370 nan 0.000 0.487 960 I N 3.527 124.161 120.570 0.108 0.000 2.342 960 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 960 I C 0.132 176.267 176.117 0.031 0.000 1.010 960 I CA -0.314 61.034 61.300 0.079 0.000 1.308 960 I CB 0.439 38.416 38.000 -0.037 0.000 1.400 960 I HN 0.396 nan 8.210 nan 0.000 0.488 961 N N 4.835 123.564 118.700 0.048 0.000 3.179 961 N HA 0.238 4.977 4.740 -0.000 0.000 0.250 961 N C -0.145 175.353 175.510 -0.020 0.000 1.507 961 N CA -0.926 52.119 53.050 -0.009 0.000 0.883 961 N CB 0.718 39.204 38.487 -0.001 0.000 1.435 961 N HN 0.308 nan 8.380 nan 0.000 0.532 962 L N -0.813 120.388 121.223 -0.037 0.000 2.353 962 L HA -0.025 4.315 4.340 -0.000 0.000 0.220 962 L C 1.358 178.221 176.870 -0.010 0.000 1.133 962 L CA 1.055 55.872 54.840 -0.038 0.000 0.798 962 L CB -0.646 41.396 42.059 -0.027 0.000 0.922 962 L HN 0.606 nan 8.230 nan 0.000 0.445 963 N N 0.230 118.929 118.700 -0.001 0.000 2.173 963 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 963 N C 1.620 177.125 175.510 -0.008 0.000 1.025 963 N CA 1.090 54.145 53.050 0.007 0.000 0.852 963 N CB 0.042 38.534 38.487 0.009 0.000 0.998 963 N HN 0.182 nan 8.380 nan 0.000 0.427 964 N N -0.351 118.332 118.700 -0.028 0.000 2.250 964 N HA -0.061 4.679 4.740 -0.000 0.000 0.181 964 N C -0.215 175.089 175.510 -0.343 0.000 1.017 964 N CA 0.958 53.925 53.050 -0.138 0.000 0.866 964 N CB -0.036 38.412 38.487 -0.066 0.000 0.985 964 N HN 0.407 nan 8.380 nan 0.000 0.429 965 H N -0.181 118.841 119.070 -0.079 0.000 2.379 965 H HA 0.201 4.757 4.556 -0.001 0.000 0.229 965 H C -1.615 173.518 175.328 -0.324 0.000 1.423 965 H CA -1.246 54.675 56.048 -0.212 0.000 1.375 965 H CB 1.613 31.132 29.762 -0.406 0.000 1.592 965 H HN 0.100 nan 8.280 nan 0.000 0.507 966 P HA -0.198 nan 4.420 nan 0.000 0.218 966 P C 1.926 179.248 177.300 0.037 0.000 1.146 966 P CA 1.200 64.316 63.100 0.026 0.000 0.813 966 P CB -0.157 31.627 31.700 0.141 0.000 0.778 967 W N 0.260 121.616 121.300 0.094 0.000 2.392 967 W HA -0.066 4.594 4.660 -0.000 0.000 0.279 967 W C 1.638 178.223 176.519 0.109 0.000 1.225 967 W CA 0.223 57.622 57.345 0.090 0.000 1.233 967 W CB -1.820 27.686 29.460 0.078 0.000 1.122 967 W HN -0.107 nan 8.180 nan 0.000 0.561 968 I N 2.146 122.379 120.570 -0.562 0.000 2.264 968 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 968 I C 2.857 178.927 176.117 -0.078 0.000 1.111 968 I CA 1.901 62.913 61.300 -0.480 0.000 1.382 968 I CB -1.165 36.420 38.000 -0.691 0.000 1.060 968 I HN 0.055 nan 8.210 nan 0.000 0.418 969 G N -0.287 108.480 108.800 -0.055 0.000 2.498 969 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.219 969 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.219 969 G C 1.087 176.022 174.900 0.058 0.000 1.119 969 G CA 0.636 45.739 45.100 0.006 0.000 0.766 969 G HN 0.289 nan 8.290 nan 0.000 0.552 970 D N -1.122 119.355 120.400 0.128 0.000 2.363 970 D HA 0.064 4.704 4.640 -0.000 0.000 0.214 970 D C 0.044 176.477 176.300 0.221 0.000 1.093 970 D CA -0.071 54.027 54.000 0.163 0.000 0.837 970 D CB 0.063 40.981 40.800 0.197 0.000 0.948 970 D HN 0.368 nan 8.370 nan 0.000 0.507 971 H N 1.317 120.458 119.070 0.119 0.000 2.632 971 H HA 0.324 4.880 4.556 -0.000 0.000 0.258 971 H C -0.613 174.690 175.328 -0.042 0.000 1.278 971 H CA -0.370 55.726 56.048 0.080 0.000 1.352 971 H CB 0.103 29.985 29.762 0.201 0.000 1.418 971 H HN -0.168 nan 8.280 nan 0.000 0.513 972 R N 3.576 123.855 120.500 -0.369 0.000 2.229 972 R HA 0.356 4.696 4.340 -0.000 0.000 0.332 972 R C -0.726 175.273 176.300 -0.501 0.000 0.989 972 R CA -0.826 55.088 56.100 -0.311 0.000 0.842 972 R CB 2.128 32.325 30.300 -0.173 0.000 1.119 972 R HN 0.141 nan 8.270 nan 0.000 0.456 973 V N 4.607 124.239 119.914 -0.469 0.000 2.435 973 V HA 0.160 4.280 4.120 -0.000 0.000 0.290 973 V C -0.354 175.539 176.094 -0.335 0.000 1.030 973 V CA -0.685 61.212 62.300 -0.672 0.000 0.881 973 V CB 0.766 32.048 31.823 -0.903 0.000 0.983 973 V HN 0.788 nan 8.190 nan 0.000 0.445 974 Y N 2.979 123.131 120.300 -0.248 0.000 3.225 974 Y HA -0.244 4.306 4.550 -0.000 0.000 0.211 974 Y C 1.123 176.958 175.900 -0.109 0.000 1.223 974 Y CA 0.972 58.989 58.100 -0.138 0.000 1.284 974 Y CB -2.154 36.247 38.460 -0.099 0.000 1.367 974 Y HN 1.036 nan 8.280 nan 0.000 0.566 975 D N -1.255 119.131 120.400 -0.024 0.000 2.911 975 D HA -0.187 4.453 4.640 -0.000 0.000 0.227 975 D C -0.544 175.755 176.300 -0.002 0.000 1.164 975 D CA 1.757 55.745 54.000 -0.021 0.000 0.782 975 D CB -0.651 40.153 40.800 0.006 0.000 1.094 975 D HN 0.486 nan 8.370 nan 0.000 0.425 976 T N 0.825 115.375 114.554 -0.007 0.000 2.812 976 T HA 0.531 4.881 4.350 -0.000 0.000 0.282 976 T C -2.669 172.044 174.700 0.021 0.000 0.990 976 T CA -1.355 60.765 62.100 0.034 0.000 0.960 976 T CB 2.323 71.227 68.868 0.059 0.000 0.948 976 T HN -0.162 nan 8.240 nan 0.000 0.438 977 P HA 0.258 nan 4.420 nan 0.000 0.265 977 P C -0.822 176.528 177.300 0.083 0.000 1.222 977 P CA -0.165 62.955 63.100 0.034 0.000 0.767 977 P CB 0.478 32.180 31.700 0.003 0.000 0.801 978 V N 5.937 125.926 119.914 0.126 0.000 2.735 978 V HA 0.395 4.515 4.120 -0.000 0.000 0.310 978 V C -0.333 175.877 176.094 0.194 0.000 1.061 978 V CA -1.234 61.174 62.300 0.180 0.000 0.913 978 V CB 1.922 33.873 31.823 0.213 0.000 1.005 978 V HN 0.318 nan 8.190 nan 0.000 0.428 979 I N 8.482 129.086 120.570 0.056 0.000 2.379 979 I HA 0.272 4.441 4.170 -0.000 0.000 0.290 979 I C -1.886 174.206 176.117 -0.041 0.000 1.063 979 I CA -1.516 59.761 61.300 -0.040 0.000 1.351 979 I CB 1.511 39.424 38.000 -0.145 0.000 1.410 979 I HN 0.509 nan 8.210 nan 0.000 0.505 980 P HA 0.016 nan 4.420 nan 0.000 0.268 980 P C 0.891 178.010 177.300 -0.302 0.000 1.205 980 P CA -0.002 62.992 63.100 -0.176 0.000 0.771 980 P CB 0.768 32.278 31.700 -0.318 0.000 0.858 981 G N 2.349 110.901 108.800 -0.413 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 1.370 175.882 174.900 -0.647 0.000 1.164 981 G CA 1.307 45.780 45.100 -1.045 0.000 0.768 981 G HN 0.499 nan 8.290 nan 0.000 0.560 982 V N -1.024 118.728 119.914 -0.271 0.000 2.828 982 V HA -0.153 3.966 4.120 -0.000 0.000 0.260 982 V C 2.526 178.579 176.094 -0.067 0.000 1.101 982 V CA 2.321 64.657 62.300 0.060 0.000 1.123 982 V CB -0.813 31.068 31.823 0.098 0.000 0.704 982 V HN 0.237 nan 8.190 nan 0.000 0.493 983 S N 0.216 115.743 115.700 -0.289 0.000 2.383 983 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 983 S C 1.669 176.093 174.600 -0.294 0.000 1.030 983 S CA 2.174 60.148 58.200 -0.376 0.000 1.002 983 S CB -0.569 62.324 63.200 -0.512 0.000 0.829 983 S HN 0.811 nan 8.310 nan 0.000 0.467 984 Y N 1.043 121.382 120.300 0.065 0.000 2.457 984 Y HA 0.190 4.739 4.550 -0.001 0.000 0.292 984 Y C 1.913 177.859 175.900 0.077 0.000 1.125 984 Y CA -0.300 57.852 58.100 0.087 0.000 1.254 984 Y CB -0.705 37.849 38.460 0.156 0.000 1.012 984 Y HN 0.232 nan 8.280 nan 0.000 0.555 985 I N -0.235 120.462 120.570 0.213 0.000 2.193 985 I HA -0.155 4.014 4.170 -0.000 0.000 0.240 985 I C 1.934 178.076 176.117 0.042 0.000 1.084 985 I CA 0.448 61.824 61.300 0.126 0.000 1.365 985 I CB -0.845 37.239 38.000 0.140 0.000 1.064 985 I HN 0.115 nan 8.210 nan 0.000 0.410 989 L N 1.630 122.842 121.223 -0.018 0.000 2.131 989 L HA 0.008 4.347 4.340 -0.000 0.000 0.210 989 L C 2.841 179.689 176.870 -0.037 0.000 1.092 989 L CA 1.814 56.642 54.840 -0.019 0.000 0.759 989 L CB -0.503 41.548 42.059 -0.013 0.000 0.903 989 L HN 0.394 nan 8.230 nan 0.000 0.435 990 A N -0.494 122.290 122.820 -0.060 0.000 2.067 990 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 990 A C 2.432 179.920 177.584 -0.161 0.000 1.156 990 A CA 1.184 53.171 52.037 -0.084 0.000 0.683 990 A CB -0.292 18.688 19.000 -0.034 0.000 0.808 990 A HN 0.374 nan 8.150 nan 0.000 0.455 991 A N -0.199 122.511 122.820 -0.184 0.000 1.930 991 A HA 0.144 4.464 4.320 -0.000 0.000 0.215 991 A C 2.112 179.685 177.584 -0.018 0.000 1.176 991 A CA 1.705 53.629 52.037 -0.190 0.000 0.632 991 A CB -0.675 18.176 19.000 -0.248 0.000 0.819 991 A HN 1.060 nan 8.150 nan 0.000 0.445 992 V N -3.909 115.999 119.914 -0.009 0.000 3.307 992 V HA 0.540 4.660 4.120 -0.000 0.000 0.253 992 V C 1.095 177.193 176.094 0.006 0.000 1.149 992 V CA 0.448 62.759 62.300 0.018 0.000 1.112 992 V CB -1.125 30.715 31.823 0.028 0.000 0.777 992 V HN 1.700 nan 8.190 nan 0.000 0.464 993 G N 0.435 109.229 108.800 -0.010 0.000 2.712 993 G HA2 0.095 4.055 3.960 -0.000 0.000 0.686 993 G HA3 0.095 4.055 3.960 -0.000 0.000 0.686 993 G C -0.583 174.320 174.900 0.004 0.000 1.321 993 G CA -0.231 44.865 45.100 -0.006 0.000 0.813 993 G HN 1.702 nan 8.290 nan 0.000 0.599 994 V N -0.957 118.963 119.914 0.010 0.000 2.834 994 V HA 0.904 5.023 4.120 -0.000 0.000 0.313 994 V C -1.553 174.558 176.094 0.028 0.000 1.060 994 V CA -1.922 60.390 62.300 0.020 0.000 0.989 994 V CB 1.295 33.134 31.823 0.027 0.000 1.041 994 V HN 0.849 nan 8.190 nan 0.000 0.459 995 P HA 0.674 nan 4.420 nan 0.000 0.271 995 P C -0.551 176.759 177.300 0.016 0.000 1.218 995 P CA 0.093 63.208 63.100 0.025 0.000 0.780 995 P CB 0.962 32.678 31.700 0.027 0.000 0.901 996 A N 1.052 123.878 122.820 0.010 0.000 2.605 996 A HA 0.731 5.051 4.320 -0.000 0.000 0.294 996 A C -1.665 175.921 177.584 0.003 0.000 1.062 996 A CA -0.399 51.643 52.037 0.009 0.000 0.682 996 A CB 1.293 20.299 19.000 0.009 0.000 1.278 996 A HN 0.573 nan 8.150 nan 0.000 0.410 997 A N 0.633 123.456 122.820 0.005 0.000 2.355 997 A HA 0.763 5.083 4.320 -0.000 0.000 0.317 997 A C -0.916 176.670 177.584 0.003 0.000 1.094 997 A CA -0.517 51.521 52.037 0.002 0.000 0.764 997 A CB 1.314 20.315 19.000 0.002 0.000 1.230 997 A HN 1.633 nan 8.150 nan 0.000 0.448 998 V N 2.185 122.099 119.914 -0.000 0.000 2.540 998 V HA 0.548 4.667 4.120 -0.000 0.000 0.302 998 V C -0.286 175.799 176.094 -0.014 0.000 1.035 998 V CA -0.505 61.793 62.300 -0.004 0.000 0.873 998 V CB 1.344 33.167 31.823 -0.000 0.000 0.992 998 V HN 1.002 nan 8.190 nan 0.000 0.428 999 E N 2.004 122.192 120.200 -0.021 0.000 2.336 999 E HA 0.427 4.776 4.350 -0.000 0.000 0.267 999 E C -1.089 175.481 176.600 -0.050 0.000 0.906 999 E CA -0.926 55.456 56.400 -0.029 0.000 0.781 999 E CB 1.659 31.352 29.700 -0.012 0.000 1.261 999 E HN 0.682 nan 8.360 nan 0.000 0.436 1000 D N 1.326 121.684 120.400 -0.070 0.000 2.737 1000 D HA -0.182 4.458 4.640 -0.000 0.000 0.238 1000 D C -0.827 175.377 176.300 -0.160 0.000 1.157 1000 D CA 0.859 54.798 54.000 -0.100 0.000 0.694 1000 D CB -0.820 39.952 40.800 -0.048 0.000 1.021 1000 D HN 0.323 nan 8.370 nan 0.000 0.420 1001 I N 1.472 121.908 120.570 -0.223 0.000 2.371 1001 I HA 0.144 4.313 4.170 -0.000 0.000 0.290 1001 I C 0.833 176.618 176.117 -0.553 0.000 1.028 1001 I CA -0.124 60.967 61.300 -0.349 0.000 1.345 1001 I CB 0.854 38.664 38.000 -0.317 0.000 1.407 1001 I HN -0.053 nan 8.210 nan 0.000 0.501 1002 N N 6.003 124.353 118.700 -0.583 0.000 2.238 1002 N HA 0.472 5.212 4.740 -0.000 0.000 0.302 1002 N C -1.435 173.750 175.510 -0.541 0.000 1.072 1002 N CA -0.607 52.078 53.050 -0.608 0.000 0.792 1002 N CB 2.315 40.572 38.487 -0.383 0.000 1.425 1002 N HN 0.196 nan 8.380 nan 0.000 0.478 1003 F N 1.533 121.461 119.950 -0.037 0.000 2.426 1003 F HA 0.371 4.897 4.527 -0.000 0.000 0.348 1003 F C 1.011 176.896 175.800 0.142 0.000 1.124 1003 F CA -0.603 57.454 58.000 0.095 0.000 1.008 1003 F CB 1.458 40.581 39.000 0.204 0.000 1.139 1003 F HN 0.319 nan 8.300 nan 0.000 0.452 1004 Q N 0.473 120.441 119.800 0.281 0.000 3.073 1004 Q HA 0.294 4.633 4.340 -0.000 0.000 0.219 1004 Q C -0.057 176.109 176.000 0.276 0.000 1.167 1004 Q CA -0.431 55.505 55.803 0.222 0.000 0.334 1004 Q CB -0.034 28.747 28.738 0.070 0.000 5.769 1004 Q HN 0.371 nan 8.270 nan 0.000 0.319 1005 Q N 1.990 121.904 119.800 0.190 0.000 2.364 1005 Q HA 0.218 4.558 4.340 -0.000 0.000 0.267 1005 Q C -2.105 174.114 176.000 0.364 0.000 0.999 1005 Q CA -1.343 54.588 55.803 0.213 0.000 0.886 1005 Q CB 0.106 28.933 28.738 0.147 0.000 1.243 1005 Q HN 0.320 nan 8.270 nan 0.000 0.415 1006 P HA 0.149 nan 4.420 nan 0.000 0.276 1006 P C -0.598 176.853 177.300 0.253 0.000 1.244 1006 P CA -0.457 62.777 63.100 0.223 0.000 0.801 1006 P CB 0.752 32.391 31.700 -0.102 0.000 1.006 1007 L N 4.074 125.255 121.223 -0.069 0.000 2.295 1007 L HA 0.383 4.723 4.340 -0.000 0.000 0.288 1007 L C -0.496 176.381 176.870 0.012 0.000 1.079 1007 L CA -0.565 54.114 54.840 -0.268 0.000 0.830 1007 L CB -0.769 40.948 42.059 -0.570 0.000 1.200 1007 L HN 0.262 nan 8.230 nan 0.000 0.438 1008 F N 3.717 123.611 119.950 -0.093 0.000 2.561 1008 F HA 0.666 5.193 4.527 -0.001 0.000 0.321 1008 F C -1.379 174.386 175.800 -0.059 0.000 1.065 1008 F CA -1.265 56.688 58.000 -0.078 0.000 0.934 1008 F CB 1.089 40.037 39.000 -0.086 0.000 1.215 1008 F HN 0.055 nan 8.300 nan 0.000 0.471 1009 L N 3.772 125.006 121.223 0.018 0.000 2.297 1009 L HA 0.474 4.814 4.340 -0.000 0.000 0.277 1009 L C 0.978 177.874 176.870 0.044 0.000 1.040 1009 L CA -0.667 54.136 54.840 -0.062 0.000 0.867 1009 L CB 1.170 43.196 42.059 -0.056 0.000 1.244 1009 L HN 1.085 nan 8.230 nan 0.000 0.433 1010 A N 3.131 125.960 122.820 0.016 0.000 1.845 1010 A HA -0.050 4.270 4.320 -0.000 0.000 0.215 1010 A C 0.997 178.615 177.584 0.056 0.000 1.195 1010 A CA 1.084 53.195 52.037 0.122 0.000 0.616 1010 A CB -0.035 19.032 19.000 0.112 0.000 0.832 1010 A HN 0.622 nan 8.150 nan 0.000 0.443 1011 E N -0.062 120.144 120.200 0.010 0.000 2.250 1011 E HA 0.284 4.634 4.350 -0.000 0.000 0.269 1011 E C 1.115 177.712 176.600 -0.004 0.000 1.018 1011 E CA 0.383 56.785 56.400 0.004 0.000 0.873 1011 E CB 1.025 30.721 29.700 -0.006 0.000 1.134 1011 E HN 0.421 nan 8.360 nan 0.000 0.403 1012 S N 0.999 116.699 115.700 -0.001 0.000 2.442 1012 S HA -0.180 4.289 4.470 -0.000 0.000 0.236 1012 S C 1.061 175.655 174.600 -0.011 0.000 1.007 1012 S CA 1.280 59.477 58.200 -0.004 0.000 0.965 1012 S CB -0.249 62.951 63.200 0.000 0.000 0.773 1012 S HN 0.594 nan 8.310 nan 0.000 0.504 1013 N N 0.613 119.305 118.700 -0.013 0.000 2.236 1013 N HA 0.033 4.772 4.740 -0.000 0.000 0.196 1013 N C -0.542 174.954 175.510 -0.025 0.000 1.114 1013 N CA 0.031 53.072 53.050 -0.015 0.000 0.859 1013 N CB -0.625 37.855 38.487 -0.011 0.000 0.982 1013 N HN 0.143 nan 8.380 nan 0.000 0.493 1014 T N 1.633 116.166 114.554 -0.035 0.000 2.871 1014 T HA 0.095 4.444 4.350 -0.000 0.000 0.296 1014 T C -0.177 174.492 174.700 -0.053 0.000 0.998 1014 T CA 0.629 62.696 62.100 -0.056 0.000 1.162 1014 T CB 0.395 69.213 68.868 -0.084 0.000 0.947 1014 T HN 0.162 nan 8.240 nan 0.000 0.536 1015 T N 5.639 120.164 114.554 -0.049 0.000 2.807 1015 T HA 0.458 4.807 4.350 -0.000 0.000 0.279 1015 T C 0.022 174.696 174.700 -0.043 0.000 0.993 1015 T CA -0.914 61.167 62.100 -0.032 0.000 0.970 1015 T CB 1.037 69.898 68.868 -0.011 0.000 0.950 1015 T HN 0.404 nan 8.240 nan 0.000 0.441 1016 R N 2.507 122.990 120.500 -0.029 0.000 2.343 1016 R HA 0.300 4.640 4.340 -0.000 0.000 0.320 1016 R C 0.022 176.357 176.300 0.058 0.000 0.956 1016 R CA -0.809 55.285 56.100 -0.010 0.000 0.836 1016 R CB 1.745 32.036 30.300 -0.016 0.000 1.151 1016 R HN 0.767 nan 8.270 nan 0.000 0.450 1017 E N 2.377 122.617 120.200 0.066 0.000 2.299 1017 E HA 0.116 4.466 4.350 -0.000 0.000 0.272 1017 E C -0.847 175.943 176.600 0.318 0.000 1.043 1017 E CA -0.121 56.380 56.400 0.168 0.000 0.895 1017 E CB 0.862 30.654 29.700 0.153 0.000 1.011 1017 E HN 0.257 nan 8.360 nan 0.000 0.432 1018 T N 3.960 118.704 114.554 0.317 0.000 2.888 1018 T HA 0.302 4.652 4.350 -0.000 0.000 0.284 1018 T C -0.512 174.392 174.700 0.338 0.000 1.017 1018 T CA -0.833 61.479 62.100 0.352 0.000 1.022 1018 T CB 1.443 70.462 68.868 0.250 0.000 1.013 1018 T HN 0.494 nan 8.240 nan 0.000 0.465 1019 Q N 1.797 121.777 119.800 0.300 0.000 2.323 1019 Q HA 0.628 4.968 4.340 -0.000 0.000 0.271 1019 Q C -1.156 174.961 176.000 0.194 0.000 1.048 1019 Q CA -0.713 55.212 55.803 0.203 0.000 0.792 1019 Q CB 3.043 31.787 28.738 0.010 0.000 1.280 1019 Q HN 0.531 nan 8.270 nan 0.000 0.441 1023 H N 1.752 120.882 119.070 0.100 0.000 2.607 1023 H HA 0.374 4.930 4.556 -0.001 0.000 0.367 1023 H C -0.261 175.114 175.328 0.078 0.000 1.181 1023 H CA 0.207 56.318 56.048 0.105 0.000 1.402 1023 H CB 1.036 30.907 29.762 0.181 0.000 1.474 1023 H HN 0.534 nan 8.280 nan 0.000 0.596 1024 T N 1.112 115.768 114.554 0.170 0.000 2.919 1024 T HA 0.250 4.600 4.350 -0.000 0.000 0.302 1024 T C 0.602 175.366 174.700 0.107 0.000 1.031 1024 T CA -0.651 61.510 62.100 0.102 0.000 1.127 1024 T CB 0.619 69.527 68.868 0.067 0.000 0.952 1024 T HN 0.637 nan 8.240 nan 0.000 0.540 1025 A N 3.188 126.054 122.820 0.078 0.000 2.540 1025 A HA 0.333 4.653 4.320 -0.000 0.000 0.239 1025 A C 0.708 178.322 177.584 0.049 0.000 1.061 1025 A CA -0.663 51.413 52.037 0.066 0.000 0.758 1025 A CB -0.173 18.857 19.000 0.049 0.000 0.991 1025 A HN 0.927 nan 8.150 nan 0.000 0.502 1026 D N 1.663 122.087 120.400 0.041 0.000 2.478 1026 D HA 0.080 4.719 4.640 -0.000 0.000 0.274 1026 D C 0.827 177.134 176.300 0.012 0.000 1.234 1026 D CA -0.461 53.550 54.000 0.018 0.000 1.069 1026 D CB 0.090 40.891 40.800 0.001 0.000 1.113 1026 D HN 0.352 nan 8.370 nan 0.000 0.571 1027 N N -0.800 117.901 118.700 0.001 0.000 2.061 1027 N HA -0.130 4.610 4.740 -0.000 0.000 0.193 1027 N C 1.816 177.328 175.510 0.003 0.000 1.030 1027 N CA 1.058 54.108 53.050 0.000 0.000 0.856 1027 N CB -0.565 37.918 38.487 -0.006 0.000 1.023 1027 N HN 0.256 nan 8.380 nan 0.000 0.424 1028 V N 0.075 119.990 119.914 0.002 0.000 2.913 1028 V HA -0.024 4.096 4.120 -0.000 0.000 0.260 1028 V C 1.648 177.749 176.094 0.013 0.000 1.098 1028 V CA 1.311 63.614 62.300 0.005 0.000 1.121 1028 V CB -0.849 30.976 31.823 0.002 0.000 0.714 1028 V HN 0.582 nan 8.190 nan 0.000 0.487 1029 G N 0.697 109.508 108.800 0.018 0.000 2.157 1029 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.248 1029 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.248 1029 G C 0.200 175.121 174.900 0.035 0.000 0.979 1029 G CA 0.292 45.407 45.100 0.025 0.000 0.650 1029 G HN 0.652 nan 8.290 nan 0.000 0.529 1030 K N 0.164 120.587 120.400 0.039 0.000 2.144 1030 K HA 0.636 4.956 4.320 -0.000 0.000 0.270 1030 K C -0.237 176.413 176.600 0.085 0.000 1.005 1030 K CA -0.630 55.690 56.287 0.056 0.000 0.932 1030 K CB 1.156 33.688 32.500 0.053 0.000 1.021 1030 K HN 0.289 nan 8.250 nan 0.000 0.462 1031 Q N 1.874 121.736 119.800 0.103 0.000 2.333 1031 Q HA 0.266 4.605 4.340 -0.000 0.000 0.265 1031 Q C -1.247 174.872 176.000 0.199 0.000 0.989 1031 Q CA -0.781 55.112 55.803 0.149 0.000 0.842 1031 Q CB 1.191 30.002 28.738 0.121 0.000 1.262 1031 Q HN 0.468 nan 8.270 nan 0.000 0.451 1032 F N 2.691 122.682 119.950 0.068 0.000 2.471 1032 F HA 0.315 4.842 4.527 -0.001 0.000 0.353 1032 F C -0.512 175.409 175.800 0.202 0.000 1.113 1032 F CA -0.285 57.742 58.000 0.046 0.000 1.262 1032 F CB 0.737 39.646 39.000 -0.151 0.000 1.146 1032 F HN 0.229 nan 8.300 nan 0.000 0.578 1033 V N 4.720 124.360 119.914 -0.456 0.000 2.656 1033 V HA 0.476 4.595 4.120 -0.000 0.000 0.307 1033 V C -0.934 174.902 176.094 -0.430 0.000 1.051 1033 V CA -0.951 61.210 62.300 -0.232 0.000 0.893 1033 V CB 1.944 33.691 31.823 -0.126 0.000 0.999 1033 V HN 0.712 nan 8.190 nan 0.000 0.426 1034 E N 2.084 122.207 120.200 -0.128 0.000 2.292 1034 E HA 0.680 5.030 4.350 -0.000 0.000 0.272 1034 E C -1.731 174.836 176.600 -0.056 0.000 0.881 1034 E CA -0.679 55.651 56.400 -0.116 0.000 0.754 1034 E CB 2.955 32.759 29.700 0.173 0.000 1.201 1034 E HN 0.438 nan 8.360 nan 0.000 0.425 1035 V N 3.571 123.343 119.914 -0.238 0.000 2.409 1035 V HA 0.504 4.624 4.120 -0.000 0.000 0.291 1035 V C -0.936 174.988 176.094 -0.283 0.000 1.020 1035 V CA -0.626 61.573 62.300 -0.169 0.000 0.848 1035 V CB 0.456 32.075 31.823 -0.341 0.000 0.990 1035 V HN 0.541 nan 8.190 nan 0.000 0.430 1036 F N 2.270 122.229 119.950 0.015 0.000 2.561 1036 F HA 0.796 5.323 4.527 -0.001 0.000 0.321 1036 F C 0.449 176.452 175.800 0.338 0.000 1.065 1036 F CA -0.432 57.620 58.000 0.087 0.000 0.934 1036 F CB 2.495 41.493 39.000 -0.003 0.000 1.215 1036 F HN 0.548 nan 8.300 nan 0.000 0.471 1037 S N 1.741 117.830 115.700 0.647 0.000 2.661 1037 S HA 0.942 5.412 4.470 -0.000 0.000 0.285 1037 S C -1.148 173.700 174.600 0.413 0.000 1.138 1037 S CA -1.005 57.576 58.200 0.635 0.000 0.855 1037 S CB 2.936 66.418 63.200 0.470 0.000 1.136 1037 S HN 0.880 nan 8.310 nan 0.000 0.484 1038 R N 0.138 120.660 120.500 0.036 0.000 2.710 1038 R HA 0.494 4.834 4.340 -0.000 0.000 0.270 1038 R C -1.863 174.314 176.300 -0.204 0.000 1.021 1038 R CA -0.778 55.174 56.100 -0.247 0.000 0.889 1038 R CB 0.883 30.716 30.300 -0.778 0.000 1.243 1038 R HN 0.596 nan 8.270 nan 0.000 0.464 1039 D N 1.006 121.294 120.400 -0.188 0.000 2.401 1039 D HA 0.050 4.690 4.640 -0.000 0.000 0.254 1039 D C 1.018 177.228 176.300 -0.150 0.000 1.192 1039 D CA 0.877 54.789 54.000 -0.147 0.000 0.885 1039 D CB 1.528 42.248 40.800 -0.134 0.000 1.147 1039 D HN 0.690 nan 8.370 nan 0.000 0.478 1040 G N 3.807 112.544 108.800 -0.104 0.000 2.491 1040 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 1040 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 1040 G C 1.342 176.194 174.900 -0.080 0.000 1.180 1040 G CA 1.396 46.448 45.100 -0.081 0.000 0.774 1040 G HN 0.637 nan 8.290 nan 0.000 0.562 1041 A N 0.818 123.596 122.820 -0.069 0.000 1.827 1041 A HA -0.037 4.283 4.320 -0.000 0.000 0.215 1041 A C 2.235 179.775 177.584 -0.073 0.000 1.212 1041 A CA 2.492 54.493 52.037 -0.060 0.000 0.624 1041 A CB -0.668 18.301 19.000 -0.050 0.000 0.853 1041 A HN 0.298 nan 8.150 nan 0.000 0.450 1042 K N -1.227 119.125 120.400 -0.081 0.000 2.218 1042 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 1042 K C 0.531 177.067 176.600 -0.106 0.000 1.046 1042 K CA 1.388 57.625 56.287 -0.082 0.000 0.933 1042 K CB -0.149 32.303 32.500 -0.080 0.000 0.728 1042 K HN 0.503 nan 8.250 nan 0.000 0.454 1043 Q N -0.264 119.448 119.800 -0.147 0.000 2.480 1043 Q HA -0.250 4.090 4.340 -0.000 0.000 0.265 1043 Q C -0.623 175.242 176.000 -0.227 0.000 1.072 1043 Q CA 1.001 56.680 55.803 -0.206 0.000 1.018 1043 Q CB -2.000 26.646 28.738 -0.154 0.000 1.433 1043 Q HN 0.604 nan 8.270 nan 0.000 0.513 1044 E N 0.527 120.613 120.200 -0.191 0.000 2.409 1044 E HA 0.051 4.401 4.350 -0.000 0.000 0.257 1044 E C 0.254 176.727 176.600 -0.213 0.000 1.150 1044 E CA -0.331 55.976 56.400 -0.154 0.000 0.942 1044 E CB 0.617 30.255 29.700 -0.102 0.000 0.979 1044 E HN 0.001 nan 8.360 nan 0.000 0.447 1045 E N 1.286 121.409 120.200 -0.128 0.000 2.467 1045 E HA -0.116 4.233 4.350 -0.000 0.000 0.264 1045 E C -0.825 175.741 176.600 -0.056 0.000 1.020 1045 E CA 0.478 56.822 56.400 -0.092 0.000 0.945 1045 E CB 0.275 29.985 29.700 0.017 0.000 0.942 1045 E HN 0.350 nan 8.360 nan 0.000 0.449 1046 W N 2.093 123.402 121.300 0.017 0.000 2.295 1046 W HA -0.011 4.649 4.660 0.000 0.000 0.335 1046 W C 0.810 177.410 176.519 0.135 0.000 1.351 1046 W CA 0.165 57.546 57.345 0.061 0.000 1.273 1046 W CB 0.276 29.717 29.460 -0.032 0.000 1.214 1046 W HN 0.201 nan 8.180 nan 0.000 0.563 1047 Q N 2.119 122.138 119.800 0.364 0.000 2.309 1047 Q HA 0.254 4.594 4.340 -0.000 0.000 0.264 1047 Q C -0.536 175.416 176.000 -0.079 0.000 1.008 1047 Q CA -1.022 54.859 55.803 0.132 0.000 0.853 1047 Q CB 2.149 30.869 28.738 -0.031 0.000 1.314 1047 Q HN 0.436 nan 8.270 nan 0.000 0.448 1048 Q N 1.531 121.171 119.800 -0.267 0.000 2.259 1048 Q HA 0.135 4.475 4.340 -0.000 0.000 0.249 1048 Q C -0.130 175.472 176.000 -0.665 0.000 0.914 1048 Q CA -0.126 55.216 55.803 -0.769 0.000 0.904 1048 Q CB 0.674 28.944 28.738 -0.780 0.000 1.213 1048 Q HN 0.772 nan 8.270 nan 0.000 0.428 1049 H N 0.990 119.853 119.070 -0.344 0.000 2.788 1049 H HA 0.427 4.983 4.556 -0.001 0.000 0.262 1049 H C -0.433 174.767 175.328 -0.214 0.000 0.968 1049 H CA 0.734 56.646 56.048 -0.226 0.000 1.218 1049 H CB 1.264 30.847 29.762 -0.299 0.000 1.443 1049 H HN 0.598 nan 8.280 nan 0.000 0.478 1050 A N 0.872 123.521 122.820 -0.285 0.000 2.612 1050 A HA 0.589 4.909 4.320 -0.000 0.000 0.293 1050 A C -0.606 176.814 177.584 -0.273 0.000 1.075 1050 A CA -0.033 51.904 52.037 -0.165 0.000 0.680 1050 A CB 1.682 20.651 19.000 -0.051 0.000 1.279 1050 A HN 0.243 nan 8.150 nan 0.000 0.411 1054 V N 3.070 123.002 119.914 0.030 0.000 2.455 1054 V HA 0.400 4.520 4.120 -0.000 0.000 0.273 1054 V C 0.982 177.097 176.094 0.034 0.000 1.045 1054 V CA -0.207 62.110 62.300 0.028 0.000 0.976 1054 V CB 1.364 33.209 31.823 0.036 0.000 0.993 1054 V HN 0.950 nan 8.190 nan 0.000 0.475 1055 S N 3.939 119.652 115.700 0.023 0.000 2.563 1055 S HA 0.005 4.474 4.470 -0.000 0.000 0.284 1055 S C 1.389 176.003 174.600 0.024 0.000 1.331 1055 S CA 0.093 58.306 58.200 0.021 0.000 1.047 1055 S CB 0.616 63.824 63.200 0.013 0.000 0.859 1055 S HN 0.916 nan 8.310 nan 0.000 0.514 1056 E N 2.949 123.162 120.200 0.023 0.000 2.358 1056 E HA -0.051 4.299 4.350 -0.000 0.000 0.195 1056 E C -0.485 176.126 176.600 0.018 0.000 1.010 1056 E CA 0.500 56.914 56.400 0.023 0.000 0.856 1056 E CB -0.285 29.427 29.700 0.021 0.000 0.795 1056 E HN 0.608 nan 8.360 nan 0.000 0.504 1057 N N 2.437 121.146 118.700 0.015 0.000 2.372 1057 N HA 0.328 5.068 4.740 -0.000 0.000 0.291 1057 N C -2.692 172.826 175.510 0.013 0.000 1.024 1057 N CA -1.791 51.267 53.050 0.013 0.000 0.873 1057 N CB 1.487 39.980 38.487 0.011 0.000 1.206 1057 N HN -0.090 nan 8.380 nan 0.000 0.486 1058 P HA 0.050 nan 4.420 nan 0.000 0.261 1058 P C -2.210 175.097 177.300 0.011 0.000 1.173 1058 P CA -0.384 62.724 63.100 0.013 0.000 0.760 1058 P CB -0.194 31.515 31.700 0.015 0.000 0.783 1059 P HA 0.140 nan 4.420 nan 0.000 0.269 1059 P C -2.470 174.833 177.300 0.006 0.000 1.209 1059 P CA -1.263 61.840 63.100 0.005 0.000 0.776 1059 P CB -0.658 31.042 31.700 -0.000 0.000 0.876 1060 P HA 0.156 nan 4.420 nan 0.000 0.264 1060 P C -2.151 175.153 177.300 0.008 0.000 1.193 1060 P CA -0.514 62.590 63.100 0.007 0.000 0.763 1060 P CB -1.124 30.579 31.700 0.006 0.000 0.810 1061 P HA 0.045 nan 4.420 nan 0.000 0.267 1061 P C -2.043 175.265 177.300 0.014 0.000 1.201 1061 P CA -0.637 62.473 63.100 0.017 0.000 0.775 1061 P CB -0.917 30.795 31.700 0.021 0.000 0.854 1062 P HA 0.040 nan 4.420 nan 0.000 0.270 1062 P C 0.028 177.338 177.300 0.017 0.000 1.227 1062 P CA 0.211 63.319 63.100 0.014 0.000 0.788 1062 P CB 0.581 32.297 31.700 0.025 0.000 0.926 1063 T N -0.666 113.896 114.554 0.013 0.000 3.115 1063 T HA 0.104 4.454 4.350 -0.000 0.000 0.256 1063 T C 0.537 175.242 174.700 0.009 0.000 0.970 1063 T CA -0.010 62.097 62.100 0.013 0.000 1.010 1063 T CB -0.148 68.728 68.868 0.013 0.000 1.151 1063 T HN 0.132 nan 8.240 nan 0.000 0.479 1064 L N 3.692 124.920 121.223 0.008 0.000 2.397 1064 L HA 0.501 4.841 4.340 -0.000 0.000 0.271 1064 L C -0.260 176.598 176.870 -0.019 0.000 1.148 1064 L CA 0.345 55.182 54.840 -0.005 0.000 0.825 1064 L CB 0.647 42.708 42.059 0.004 0.000 1.117 1064 L HN 0.250 nan 8.230 nan 0.000 0.456 1065 S N 3.773 119.447 115.700 -0.043 0.000 2.689 1065 S HA 0.731 5.200 4.470 -0.000 0.000 0.274 1065 S C -1.053 173.488 174.600 -0.099 0.000 1.176 1065 S CA -0.868 57.299 58.200 -0.055 0.000 1.014 1065 S CB 0.793 63.979 63.200 -0.023 0.000 1.071 1065 S HN 0.414 nan 8.310 nan 0.000 0.478 1066 V N 1.101 120.920 119.914 -0.157 0.000 2.960 1066 V HA 0.639 4.759 4.120 -0.000 0.000 0.315 1066 V C -0.831 175.148 176.094 -0.191 0.000 1.087 1066 V CA -1.146 61.034 62.300 -0.200 0.000 0.982 1066 V CB 1.810 33.435 31.823 -0.330 0.000 1.039 1066 V HN 0.961 nan 8.190 nan 0.000 0.437 1067 D N 1.430 121.725 120.400 -0.175 0.000 2.336 1067 D HA 0.311 4.950 4.640 -0.000 0.000 0.249 1067 D C 0.782 176.938 176.300 -0.239 0.000 1.213 1067 D CA -0.318 53.580 54.000 -0.169 0.000 0.870 1067 D CB 1.200 41.926 40.800 -0.124 0.000 1.076 1067 D HN 0.394 nan 8.370 nan 0.000 0.483 1068 I N 2.599 122.995 120.570 -0.290 0.000 2.179 1068 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 1068 I C -0.650 175.250 176.117 -0.363 0.000 1.088 1068 I CA 0.816 61.860 61.300 -0.426 0.000 1.357 1068 I CB -1.109 36.543 38.000 -0.580 0.000 1.051 1068 I HN 0.305 nan 8.210 nan 0.000 0.409 1069 P HA -0.217 nan 4.420 nan 0.000 0.216 1069 P C 1.395 178.582 177.300 -0.188 0.000 1.150 1069 P CA 1.864 64.850 63.100 -0.190 0.000 0.843 1069 P CB -0.063 31.569 31.700 -0.114 0.000 0.787 1070 A N -0.958 121.756 122.820 -0.176 0.000 1.969 1070 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 1070 A C 2.112 179.594 177.584 -0.170 0.000 1.169 1070 A CA 1.196 53.146 52.037 -0.145 0.000 0.635 1070 A CB -1.439 17.489 19.000 -0.120 0.000 0.810 1070 A HN 0.146 nan 8.150 nan 0.000 0.445 1071 L N -1.163 119.914 121.223 -0.242 0.000 2.240 1071 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 1071 L C 2.195 178.864 176.870 -0.334 0.000 1.106 1071 L CA 0.539 55.229 54.840 -0.250 0.000 0.793 1071 L CB -0.512 41.371 42.059 -0.294 0.000 0.927 1071 L HN 0.411 nan 8.230 nan 0.000 0.446 1072 C N -0.262 118.756 119.300 -0.471 0.000 2.481 1072 C HA -0.056 4.404 4.460 -0.000 0.000 0.275 1072 C C 2.612 177.470 174.990 -0.220 0.000 1.419 1072 C CA 0.500 59.152 59.018 -0.610 0.000 1.773 1072 C CB -0.453 26.895 27.740 -0.652 0.000 1.862 1072 C HN 0.523 nan 8.230 nan 0.000 0.530 1073 E N 0.915 121.029 120.200 -0.144 0.000 2.075 1073 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 1073 E C 2.227 178.809 176.600 -0.031 0.000 0.969 1073 E CA 1.205 57.572 56.400 -0.055 0.000 0.815 1073 E CB -0.391 29.278 29.700 -0.052 0.000 0.776 1073 E HN 0.465 nan 8.360 nan 0.000 0.457 1074 Q N -0.480 119.291 119.800 -0.050 0.000 2.291 1074 Q HA -0.050 4.290 4.340 -0.000 0.000 0.206 1074 Q C -0.058 175.948 176.000 0.009 0.000 0.976 1074 Q CA 0.619 56.410 55.803 -0.020 0.000 0.875 1074 Q CB 0.094 28.816 28.738 -0.026 0.000 0.927 1074 Q HN 0.215 nan 8.270 nan 0.000 0.450 1075 L N 0.721 121.955 121.223 0.019 0.000 2.334 1075 L HA 0.273 4.613 4.340 -0.000 0.000 0.273 1075 L C -0.006 176.967 176.870 0.172 0.000 1.013 1075 L CA -0.433 54.464 54.840 0.096 0.000 0.816 1075 L CB 1.437 43.578 42.059 0.137 0.000 1.278 1075 L HN -0.213 nan 8.230 nan 0.000 0.431 1076 R N 2.614 123.208 120.500 0.156 0.000 2.216 1076 R HA 0.339 4.678 4.340 -0.000 0.000 0.332 1076 R C -2.325 174.086 176.300 0.185 0.000 1.056 1076 R CA -2.020 54.164 56.100 0.140 0.000 0.901 1076 R CB 0.333 30.668 30.300 0.058 0.000 1.039 1076 R HN 0.297 nan 8.270 nan 0.000 0.456 1077 P HA -0.017 nan 4.420 nan 0.000 0.267 1077 P C -0.534 176.729 177.300 -0.061 0.000 1.201 1077 P CA -0.164 62.936 63.100 0.000 0.000 0.775 1077 P CB 0.499 32.206 31.700 0.012 0.000 0.854 1078 L N 2.919 124.047 121.223 -0.159 0.000 2.365 1078 L HA 0.378 4.718 4.340 -0.000 0.000 0.273 1078 L C -0.788 176.021 176.870 -0.102 0.000 1.000 1078 L CA -0.574 54.217 54.840 -0.082 0.000 0.819 1078 L CB 1.421 43.456 42.059 -0.041 0.000 1.284 1078 L HN 0.195 nan 8.230 nan 0.000 0.418 1079 D N 1.933 122.305 120.400 -0.047 0.000 2.371 1079 D HA 0.119 4.759 4.640 -0.000 0.000 0.256 1079 D C 1.309 177.577 176.300 -0.053 0.000 1.193 1079 D CA 0.440 54.411 54.000 -0.047 0.000 0.881 1079 D CB 1.281 42.070 40.800 -0.018 0.000 1.143 1079 D HN 0.733 nan 8.370 nan 0.000 0.473 1080 T N -0.841 113.672 114.554 -0.068 0.000 2.803 1080 T HA -0.212 4.138 4.350 -0.000 0.000 0.269 1080 T C 1.133 175.808 174.700 -0.041 0.000 1.052 1080 T CA 0.857 62.921 62.100 -0.059 0.000 1.136 1080 T CB 0.018 68.855 68.868 -0.052 0.000 0.864 1080 T HN 0.150 nan 8.240 nan 0.000 0.467 1081 D N 1.685 122.067 120.400 -0.031 0.000 2.123 1081 D HA -0.085 4.555 4.640 -0.000 0.000 0.196 1081 D C 2.348 178.618 176.300 -0.050 0.000 0.992 1081 D CA 1.864 55.849 54.000 -0.025 0.000 0.833 1081 D CB -0.779 40.013 40.800 -0.013 0.000 0.954 1081 D HN 0.518 nan 8.370 nan 0.000 0.455 1082 T N 0.782 115.308 114.554 -0.046 0.000 2.833 1082 T HA -0.065 4.285 4.350 -0.000 0.000 0.269 1082 T C 2.260 176.827 174.700 -0.222 0.000 1.054 1082 T CA 0.550 62.620 62.100 -0.050 0.000 1.135 1082 T CB -0.164 68.757 68.868 0.088 0.000 0.869 1082 T HN 0.117 nan 8.240 nan 0.000 0.466 1083 L N 0.742 121.804 121.223 -0.267 0.000 2.072 1083 L HA -0.042 4.297 4.340 -0.000 0.000 0.205 1083 L C 2.979 179.450 176.870 -0.664 0.000 1.079 1083 L CA 1.086 55.603 54.840 -0.538 0.000 0.752 1083 L CB -1.078 40.767 42.059 -0.357 0.000 0.906 1083 L HN 0.198 nan 8.230 nan 0.000 0.436 1084 T N -0.879 113.543 114.554 -0.220 0.000 2.699 1084 T HA -0.291 4.059 4.350 -0.000 0.000 0.268 1084 T C 1.767 176.427 174.700 -0.068 0.000 1.036 1084 T CA 1.782 63.885 62.100 0.005 0.000 1.147 1084 T CB -0.196 68.708 68.868 0.060 0.000 0.862 1084 T HN 0.382 nan 8.240 nan 0.000 0.446 1085 E N 0.163 120.283 120.200 -0.132 0.000 2.150 1085 E HA -0.111 4.238 4.350 -0.000 0.000 0.193 1085 E C 2.001 178.511 176.600 -0.150 0.000 0.985 1085 E CA 0.687 57.026 56.400 -0.103 0.000 0.814 1085 E CB -0.003 29.650 29.700 -0.079 0.000 0.752 1085 E HN 0.316 nan 8.360 nan 0.000 0.466 1086 I N 0.705 121.084 120.570 -0.319 0.000 2.202 1086 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 1086 I C 2.043 178.067 176.117 -0.156 0.000 1.091 1086 I CA 1.306 62.406 61.300 -0.334 0.000 1.368 1086 I CB -1.535 36.102 38.000 -0.605 0.000 1.058 1086 I HN 0.207 nan 8.210 nan 0.000 0.410 1087 Y N 1.500 121.773 120.300 -0.045 0.000 2.145 1087 Y HA -0.097 4.452 4.550 -0.001 0.000 0.286 1087 Y C 2.768 178.645 175.900 -0.038 0.000 1.145 1087 Y CA 0.858 58.950 58.100 -0.015 0.000 1.148 1087 Y CB -1.535 36.924 38.460 -0.003 0.000 0.981 1087 Y HN 0.126 nan 8.280 nan 0.000 0.507 1088 A N 0.012 122.886 122.820 0.090 0.000 1.978 1088 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 1088 A C 2.412 180.010 177.584 0.022 0.000 1.170 1088 A CA 2.114 54.167 52.037 0.026 0.000 0.636 1088 A CB -1.082 17.925 19.000 0.012 0.000 0.810 1088 A HN 0.510 nan 8.150 nan 0.000 0.448 1089 S N 0.038 115.757 115.700 0.031 0.000 2.489 1089 S HA 0.014 4.484 4.470 -0.000 0.000 0.228 1089 S C 1.240 175.889 174.600 0.083 0.000 0.995 1089 S CA 0.849 59.076 58.200 0.045 0.000 0.934 1089 S CB -0.672 62.547 63.200 0.033 0.000 0.771 1089 S HN 0.891 nan 8.310 nan 0.000 0.522 1090 I N -2.445 118.195 120.570 0.118 0.000 3.856 1090 I HA 0.499 4.668 4.170 -0.000 0.000 0.333 1090 I C 0.038 176.193 176.117 0.062 0.000 1.525 1090 I CA -0.614 60.782 61.300 0.161 0.000 1.173 1090 I CB -0.261 37.932 38.000 0.321 0.000 1.175 1090 I HN 0.037 nan 8.210 nan 0.000 0.424 1091 S N 1.065 116.740 115.700 -0.041 0.000 3.698 1091 S HA -0.158 4.311 4.470 -0.000 0.000 0.338 1091 S C -0.158 174.227 174.600 -0.358 0.000 1.089 1091 S CA 0.774 58.850 58.200 -0.207 0.000 0.991 1091 S CB -1.587 61.395 63.200 -0.365 0.000 0.909 1091 S HN 0.621 nan 8.310 nan 0.000 0.485 1092 L N 1.287 122.382 121.223 -0.214 0.000 2.341 1092 L HA 0.812 5.152 4.340 -0.000 0.000 0.278 1092 L C -0.674 175.997 176.870 -0.332 0.000 1.005 1092 L CA -0.448 54.175 54.840 -0.361 0.000 0.818 1092 L CB 1.958 43.903 42.059 -0.191 0.000 1.259 1092 L HN 0.016 nan 8.230 nan 0.000 0.418 1093 V N 5.418 125.048 119.914 -0.474 0.000 2.623 1093 V HA 0.379 4.498 4.120 -0.000 0.000 0.304 1093 V C -1.142 174.717 176.094 -0.391 0.000 1.054 1093 V CA -0.572 61.539 62.300 -0.315 0.000 0.882 1093 V CB 1.619 33.350 31.823 -0.153 0.000 1.002 1093 V HN 0.566 nan 8.190 nan 0.000 0.424 1094 Y N 2.683 122.956 120.300 -0.047 0.000 2.404 1094 Y HA 0.618 5.168 4.550 -0.000 0.000 0.344 1094 Y C 1.125 177.036 175.900 0.018 0.000 0.970 1094 Y CA -0.245 57.846 58.100 -0.015 0.000 1.180 1094 Y CB 1.667 40.108 38.460 -0.032 0.000 1.138 1094 Y HN 0.774 nan 8.280 nan 0.000 0.510 1095 G N 4.303 113.213 108.800 0.183 0.000 2.580 1095 G HA2 0.383 4.342 3.960 -0.000 0.000 0.278 1095 G HA3 0.383 4.342 3.960 -0.000 0.000 0.278 1095 G C -2.589 172.391 174.900 0.134 0.000 1.212 1095 G CA -1.563 43.615 45.100 0.130 0.000 0.939 1095 G HN 0.295 nan 8.290 nan 0.000 0.513 1099 Q N 0.777 120.570 119.800 -0.013 0.000 2.641 1099 Q HA 0.424 4.764 4.340 -0.000 0.000 0.225 1099 Q C 1.069 177.013 176.000 -0.094 0.000 1.309 1099 Q CA 0.500 56.270 55.803 -0.055 0.000 0.935 1099 Q CB 0.758 29.496 28.738 0.000 0.000 1.557 1099 Q HN 0.394 nan 8.270 nan 0.000 0.563 1100 A N 1.965 124.691 122.820 -0.157 0.000 2.390 1100 A HA 0.152 4.471 4.320 -0.000 0.000 0.232 1100 A C 0.457 177.929 177.584 -0.186 0.000 1.233 1100 A CA -0.164 51.777 52.037 -0.160 0.000 0.907 1100 A CB 0.875 19.771 19.000 -0.172 0.000 0.967 1100 A HN 0.397 nan 8.150 nan 0.000 0.512 1101 V N 1.698 121.502 119.914 -0.183 0.000 2.338 1101 V HA 0.126 4.246 4.120 -0.000 0.000 0.255 1101 V C 1.498 177.502 176.094 -0.150 0.000 1.082 1101 V CA 0.064 62.259 62.300 -0.175 0.000 0.951 1101 V CB 0.370 32.101 31.823 -0.152 0.000 1.102 1101 V HN 0.633 nan 8.190 nan 0.000 0.489 1102 R N 4.093 124.494 120.500 -0.165 0.000 2.057 1102 R HA 0.027 4.366 4.340 -0.000 0.000 0.229 1102 R C 0.697 176.889 176.300 -0.180 0.000 1.136 1102 R CA 1.621 57.635 56.100 -0.144 0.000 0.952 1102 R CB 0.188 30.407 30.300 -0.134 0.000 0.848 1102 R HN 0.753 nan 8.270 nan 0.000 0.430 1103 Q N -1.718 117.932 119.800 -0.250 0.000 2.377 1103 Q HA 0.665 5.005 4.340 -0.000 0.000 0.279 1103 Q C -1.901 173.759 176.000 -0.567 0.000 1.049 1103 Q CA -0.790 54.726 55.803 -0.478 0.000 0.825 1103 Q CB 2.536 30.875 28.738 -0.665 0.000 1.401 1103 Q HN 0.328 nan 8.270 nan 0.000 0.404 1104 A N 1.715 124.122 122.820 -0.689 0.000 2.374 1104 A HA 0.793 5.113 4.320 -0.000 0.000 0.305 1104 A C -1.796 175.478 177.584 -0.516 0.000 1.053 1104 A CA -0.499 51.289 52.037 -0.415 0.000 0.726 1104 A CB 1.238 20.125 19.000 -0.187 0.000 1.229 1104 A HN 0.585 nan 8.150 nan 0.000 0.431 1105 W N 1.478 122.808 121.300 0.051 0.000 2.781 1105 W HA 0.716 5.376 4.660 -0.000 0.000 0.345 1105 W C -0.758 175.785 176.519 0.038 0.000 1.085 1105 W CA -0.644 56.729 57.345 0.047 0.000 1.198 1105 W CB 2.080 31.574 29.460 0.057 0.000 1.423 1105 W HN 0.642 nan 8.180 nan 0.000 0.532 1106 I N 0.909 121.627 120.570 0.246 0.000 2.656 1106 I HA 0.632 4.802 4.170 -0.000 0.000 0.292 1106 I C -0.049 176.129 176.117 0.101 0.000 1.144 1106 I CA -0.198 61.186 61.300 0.140 0.000 1.038 1106 I CB 1.970 40.031 38.000 0.101 0.000 1.244 1106 I HN 0.449 nan 8.210 nan 0.000 0.420 1107 G N 4.170 113.010 108.800 0.066 0.000 3.108 1107 G HA2 0.336 4.296 3.960 -0.000 0.000 0.268 1107 G HA3 0.336 4.296 3.960 -0.000 0.000 0.268 1107 G C 0.043 174.950 174.900 0.011 0.000 1.361 1107 G CA -0.167 44.955 45.100 0.037 0.000 1.047 1107 G HN 0.548 nan 8.290 nan 0.000 0.540 1108 E N -0.630 119.571 120.200 0.003 0.000 2.158 1108 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 1108 E C 1.669 178.265 176.600 -0.006 0.000 0.982 1108 E CA 1.005 57.401 56.400 -0.006 0.000 0.823 1108 E CB 0.444 30.140 29.700 -0.008 0.000 0.766 1108 E HN 0.580 nan 8.360 nan 0.000 0.468 1109 E N -0.120 120.077 120.200 -0.005 0.000 2.399 1109 E HA 0.007 4.357 4.350 -0.000 0.000 0.205 1109 E C 0.030 176.606 176.600 -0.040 0.000 0.906 1109 E CA 0.338 56.729 56.400 -0.015 0.000 0.998 1109 E CB 0.671 30.367 29.700 -0.006 0.000 1.002 1109 E HN 0.163 nan 8.360 nan 0.000 0.501 1110 T N -1.711 112.821 114.554 -0.036 0.000 2.930 1110 T HA 0.735 5.085 4.350 -0.000 0.000 0.290 1110 T C -0.193 174.481 174.700 -0.043 0.000 1.052 1110 T CA -0.569 61.477 62.100 -0.090 0.000 1.017 1110 T CB 1.734 70.572 68.868 -0.050 0.000 1.137 1110 T HN 0.029 nan 8.240 nan 0.000 0.511 1111 S N 0.655 116.307 115.700 -0.081 0.000 2.564 1111 S HA 0.789 5.259 4.470 -0.000 0.000 0.274 1111 S C -1.607 173.057 174.600 0.106 0.000 1.124 1111 S CA -0.919 57.298 58.200 0.028 0.000 0.869 1111 S CB 1.763 64.957 63.200 -0.010 0.000 1.105 1111 S HN 1.011 nan 8.310 nan 0.000 0.472 1112 L N 1.687 123.060 121.223 0.249 0.000 2.464 1112 L HA 0.696 5.035 4.340 -0.000 0.000 0.266 1112 L C -1.970 175.165 176.870 0.443 0.000 0.965 1112 L CA -0.588 54.479 54.840 0.378 0.000 0.833 1112 L CB 1.744 44.043 42.059 0.400 0.000 1.296 1112 L HN 0.904 nan 8.230 nan 0.000 0.405 1113 L N 3.885 125.316 121.223 0.346 0.000 2.356 1113 L HA 0.540 4.880 4.340 -0.000 0.000 0.277 1113 L C -0.325 176.662 176.870 0.194 0.000 0.996 1113 L CA -0.536 54.428 54.840 0.206 0.000 0.822 1113 L CB 1.968 44.044 42.059 0.027 0.000 1.256 1113 L HN 0.623 nan 8.230 nan 0.000 0.413 1114 E N 4.157 124.439 120.200 0.136 0.000 2.194 1114 E HA 0.465 4.815 4.350 -0.000 0.000 0.284 1114 E C -1.131 175.264 176.600 -0.342 0.000 1.035 1114 E CA -0.388 55.876 56.400 -0.227 0.000 0.836 1114 E CB 0.946 30.608 29.700 -0.063 0.000 1.070 1114 E HN 0.437 nan 8.360 nan 0.000 0.401 1115 I N 4.627 124.866 120.570 -0.552 0.000 2.474 1115 I HA 0.300 4.469 4.170 -0.000 0.000 0.294 1115 I C -0.101 175.745 176.117 -0.451 0.000 1.005 1115 I CA -0.577 60.394 61.300 -0.548 0.000 1.113 1115 I CB 1.704 39.211 38.000 -0.822 0.000 1.289 1115 I HN 0.594 nan 8.210 nan 0.000 0.436 1116 E N 4.732 124.780 120.200 -0.254 0.000 2.433 1116 E HA 0.551 4.901 4.350 -0.000 0.000 0.273 1116 E C -1.472 175.081 176.600 -0.077 0.000 0.950 1116 E CA -0.968 55.358 56.400 -0.123 0.000 0.796 1116 E CB 2.070 31.713 29.700 -0.094 0.000 1.330 1116 E HN 0.183 nan 8.360 nan 0.000 0.455 1117 V N 2.348 122.243 119.914 -0.031 0.000 2.479 1117 V HA 0.170 4.290 4.120 -0.000 0.000 0.281 1117 V C -2.037 174.024 176.094 -0.056 0.000 1.031 1117 V CA -1.147 61.125 62.300 -0.047 0.000 1.038 1117 V CB 0.120 31.920 31.823 -0.039 0.000 0.981 1117 V HN 0.619 nan 8.190 nan 0.000 0.478 1118 P HA 0.118 nan 4.420 nan 0.000 0.264 1118 P C 0.652 177.939 177.300 -0.021 0.000 1.193 1118 P CA -0.077 62.996 63.100 -0.046 0.000 0.763 1118 P CB 0.482 32.154 31.700 -0.047 0.000 0.810 1119 K N 2.652 123.051 120.400 -0.002 0.000 2.103 1119 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 1119 K C 1.856 178.491 176.600 0.058 0.000 1.048 1119 K CA 1.810 58.109 56.287 0.021 0.000 0.930 1119 K CB -0.465 32.045 32.500 0.017 0.000 0.716 1119 K HN 0.463 nan 8.250 nan 0.000 0.444 1120 A N 1.035 123.893 122.820 0.064 0.000 2.015 1120 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 1120 A C 2.051 179.738 177.584 0.173 0.000 1.163 1120 A CA 0.989 53.100 52.037 0.122 0.000 0.646 1120 A CB -0.261 18.803 19.000 0.105 0.000 0.806 1120 A HN 0.239 nan 8.150 nan 0.000 0.448 1121 L N -1.064 120.186 121.223 0.045 0.000 2.249 1121 L HA 0.221 4.560 4.340 -0.000 0.000 0.207 1121 L C 2.587 179.361 176.870 -0.159 0.000 1.090 1121 L CA 1.427 56.208 54.840 -0.097 0.000 0.802 1121 L CB -0.503 41.431 42.059 -0.210 0.000 0.947 1121 L HN 0.326 nan 8.230 nan 0.000 0.453 1122 A N 0.898 123.693 122.820 -0.041 0.000 1.944 1122 A HA -0.370 3.950 4.320 -0.000 0.000 0.222 1122 A C 2.137 179.705 177.584 -0.027 0.000 1.237 1122 A CA 2.650 54.669 52.037 -0.029 0.000 0.668 1122 A CB -1.633 17.388 19.000 0.034 0.000 0.830 1122 A HN 0.719 nan 8.150 nan 0.000 0.471 1123 F N -0.050 119.871 119.950 -0.047 0.000 2.408 1123 F HA -0.033 4.493 4.527 -0.001 0.000 0.300 1123 F C 1.825 177.603 175.800 -0.036 0.000 1.090 1123 F CA 1.517 59.497 58.000 -0.033 0.000 1.427 1123 F CB -0.538 38.451 39.000 -0.019 0.000 1.070 1123 F HN 0.336 nan 8.300 nan 0.000 0.549 1124 Q N 0.886 120.197 119.800 -0.815 0.000 2.408 1124 Q HA 0.254 4.594 4.340 -0.000 0.000 0.205 1124 Q C 0.436 176.236 176.000 -0.333 0.000 0.919 1124 Q CA -0.147 55.239 55.803 -0.695 0.000 0.932 1124 Q CB 0.250 28.553 28.738 -0.725 0.000 1.058 1124 Q HN 0.431 nan 8.270 nan 0.000 0.517 1125 L N 0.521 121.584 121.223 -0.265 0.000 2.456 1125 L HA 0.146 4.485 4.340 -0.000 0.000 0.272 1125 L C 0.353 177.177 176.870 -0.076 0.000 1.189 1125 L CA -0.191 54.562 54.840 -0.144 0.000 0.846 1125 L CB 0.629 42.617 42.059 -0.118 0.000 1.111 1125 L HN 0.028 nan 8.230 nan 0.000 0.475 1126 A N 1.955 124.754 122.820 -0.034 0.000 2.843 1126 A HA 0.518 4.837 4.320 -0.000 0.000 0.248 1126 A C 0.816 178.458 177.584 0.097 0.000 0.904 1126 A CA 0.229 52.265 52.037 -0.002 0.000 1.091 1126 A CB 0.279 19.220 19.000 -0.097 0.000 1.208 1126 A HN 1.006 nan 8.150 nan 0.000 0.476 1127 G N 0.064 108.904 108.800 0.068 0.000 2.184 1127 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 1127 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 1127 G C -0.127 174.824 174.900 0.086 0.000 0.975 1127 G CA 0.495 45.637 45.100 0.071 0.000 0.642 1127 G HN 0.728 nan 8.290 nan 0.000 0.536 1128 E N 1.099 121.372 120.200 0.122 0.000 2.392 1128 E HA 0.383 4.733 4.350 -0.000 0.000 0.264 1128 E C -0.617 176.005 176.600 0.037 0.000 1.024 1128 E CA -1.037 55.420 56.400 0.096 0.000 0.903 1128 E CB 0.577 30.341 29.700 0.107 0.000 0.963 1128 E HN 0.237 nan 8.360 nan 0.000 0.432 1129 P HA -0.145 nan 4.420 nan 0.000 0.216 1129 P C 0.086 177.383 177.300 -0.005 0.000 1.153 1129 P CA 1.348 64.450 63.100 0.004 0.000 0.858 1129 P CB 0.456 32.159 31.700 0.004 0.000 0.789 1130 I N -1.827 118.739 120.570 -0.008 0.000 2.649 1130 I HA 0.221 4.391 4.170 -0.000 0.000 0.289 1130 I C -0.764 175.335 176.117 -0.030 0.000 1.222 1130 I CA -1.026 60.268 61.300 -0.010 0.000 1.046 1130 I CB 2.167 40.156 38.000 -0.019 0.000 1.272 1130 I HN -0.117 nan 8.210 nan 0.000 0.425 1131 H N 8.524 127.529 119.070 -0.108 0.000 2.610 1131 H HA 0.298 4.854 4.556 -0.001 0.000 0.336 1131 H C -2.034 173.137 175.328 -0.262 0.000 1.087 1131 H CA -1.190 54.737 56.048 -0.202 0.000 1.405 1131 H CB 2.005 31.612 29.762 -0.259 0.000 1.460 1131 H HN 0.400 nan 8.280 nan 0.000 0.538 1132 P HA -0.261 nan 4.420 nan 0.000 0.220 1132 P C 1.696 178.784 177.300 -0.354 0.000 1.155 1132 P CA 1.350 64.122 63.100 -0.547 0.000 0.880 1132 P CB 0.243 31.440 31.700 -0.839 0.000 0.790 1133 V N -0.994 118.760 119.914 -0.267 0.000 2.295 1133 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 1133 V C 2.492 178.515 176.094 -0.117 0.000 1.049 1133 V CA 1.705 63.891 62.300 -0.191 0.000 1.024 1133 V CB -1.214 30.489 31.823 -0.201 0.000 0.648 1133 V HN 0.104 nan 8.190 nan 0.000 0.447 1134 L N -0.782 120.415 121.223 -0.043 0.000 2.093 1134 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 1134 L C 2.392 179.300 176.870 0.064 0.000 1.085 1134 L CA 1.712 56.580 54.840 0.047 0.000 0.755 1134 L CB -0.413 41.753 42.059 0.178 0.000 0.904 1134 L HN 0.325 nan 8.230 nan 0.000 0.435 1135 I N 0.192 120.765 120.570 0.004 0.000 2.315 1135 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 1135 I C 2.058 178.132 176.117 -0.072 0.000 1.117 1135 I CA 1.610 62.900 61.300 -0.016 0.000 1.404 1135 I CB 0.074 38.052 38.000 -0.037 0.000 1.071 1135 I HN 0.283 nan 8.210 nan 0.000 0.419 1136 D N 0.681 121.021 120.400 -0.100 0.000 2.117 1136 D HA -0.208 4.432 4.640 -0.000 0.000 0.197 1136 D C 2.164 178.382 176.300 -0.137 0.000 0.987 1136 D CA 1.404 55.343 54.000 -0.102 0.000 0.829 1136 D CB 0.003 40.744 40.800 -0.098 0.000 0.961 1136 D HN 0.428 nan 8.370 nan 0.000 0.460 1137 A N -0.386 122.334 122.820 -0.166 0.000 2.019 1137 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 1137 A C 2.381 179.864 177.584 -0.167 0.000 1.164 1137 A CA 1.240 53.146 52.037 -0.219 0.000 0.644 1137 A CB -0.897 17.965 19.000 -0.228 0.000 0.805 1137 A HN 0.545 nan 8.150 nan 0.000 0.449 1138 C N -0.459 118.769 119.300 -0.119 0.000 2.419 1138 C HA -0.047 4.413 4.460 -0.000 0.000 0.283 1138 C C 2.763 177.675 174.990 -0.129 0.000 1.373 1138 C CA 1.469 60.432 59.018 -0.091 0.000 1.781 1138 C CB -1.492 26.223 27.740 -0.042 0.000 1.886 1138 C HN 0.793 nan 8.230 nan 0.000 0.520 1139 T N -2.322 112.111 114.554 -0.202 0.000 3.086 1139 T HA 0.117 4.467 4.350 -0.000 0.000 0.250 1139 T C 1.385 176.066 174.700 -0.031 0.000 1.074 1139 T CA 0.128 62.068 62.100 -0.267 0.000 0.988 1139 T CB -0.383 68.076 68.868 -0.681 0.000 0.988 1139 T HN 0.534 nan 8.240 nan 0.000 0.530 1140 R N -0.230 120.237 120.500 -0.054 0.000 2.297 1140 R HA 0.418 4.758 4.340 -0.000 0.000 0.197 1140 R C -0.494 175.812 176.300 0.011 0.000 0.943 1140 R CA -0.032 56.065 56.100 -0.005 0.000 1.038 1140 R CB 0.131 30.377 30.300 -0.091 0.000 0.957 1140 R HN 0.273 nan 8.270 nan 0.000 0.484 1141 L N 0.358 121.531 121.223 -0.083 0.000 2.455 1141 L HA 0.328 4.667 4.340 -0.000 0.000 0.264 1141 L C -0.787 175.921 176.870 -0.270 0.000 0.968 1141 L CA -0.360 54.384 54.840 -0.160 0.000 0.827 1141 L CB 2.241 44.261 42.059 -0.066 0.000 1.317 1141 L HN 0.006 nan 8.230 nan 0.000 0.407 1142 T N 1.284 115.602 114.554 -0.394 0.000 2.893 1142 T HA 0.581 4.931 4.350 -0.000 0.000 0.291 1142 T C -2.351 172.242 174.700 -0.178 0.000 1.028 1142 T CA -1.971 59.900 62.100 -0.382 0.000 0.995 1142 T CB 1.831 70.334 68.868 -0.608 0.000 1.051 1142 T HN 0.414 nan 8.240 nan 0.000 0.470 1143 P HA -0.090 nan 4.420 nan 0.000 0.219 1143 P C 0.555 177.865 177.300 0.017 0.000 1.144 1143 P CA 1.299 64.381 63.100 -0.031 0.000 0.806 1143 P CB -0.003 31.675 31.700 -0.036 0.000 0.771 1144 D N -1.966 118.448 120.400 0.022 0.000 2.891 1144 D HA 0.051 4.690 4.640 -0.000 0.000 0.312 1144 D C 1.092 177.506 176.300 0.190 0.000 1.354 1144 D CA -0.460 53.605 54.000 0.107 0.000 0.838 1144 D CB -0.434 40.422 40.800 0.093 0.000 1.117 1144 D HN 0.023 nan 8.370 nan 0.000 0.473 1145 L N -0.411 120.831 121.223 0.031 0.000 2.201 1145 L HA 0.128 4.468 4.340 -0.000 0.000 0.212 1145 L C 1.493 178.361 176.870 -0.004 0.000 1.105 1145 L CA 1.284 56.007 54.840 -0.195 0.000 0.775 1145 L CB -0.556 41.236 42.059 -0.444 0.000 0.913 1145 L HN -0.015 nan 8.230 nan 0.000 0.440 1146 F N -0.256 119.691 119.950 -0.005 0.000 2.722 1146 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 1146 F C 1.620 177.451 175.800 0.053 0.000 1.175 1146 F CA 0.838 58.841 58.000 0.005 0.000 1.462 1146 F CB -0.180 38.809 39.000 -0.018 0.000 1.111 1146 F HN 0.251 nan 8.300 nan 0.000 0.592 1147 D N -1.593 118.949 120.400 0.236 0.000 2.407 1147 D HA 0.016 4.656 4.640 -0.000 0.000 0.208 1147 D C 1.797 178.155 176.300 0.097 0.000 1.083 1147 D CA 0.226 54.311 54.000 0.141 0.000 0.844 1147 D CB -0.237 40.609 40.800 0.077 0.000 0.967 1147 D HN 0.266 nan 8.370 nan 0.000 0.506 1148 F N 2.130 122.016 119.950 -0.107 0.000 2.293 1148 F HA -0.114 4.413 4.527 -0.001 0.000 0.300 1148 F C 1.778 177.623 175.800 0.074 0.000 1.086 1148 F CA 0.248 58.132 58.000 -0.193 0.000 1.375 1148 F CB 0.085 38.885 39.000 -0.334 0.000 1.045 1148 F HN -0.185 nan 8.300 nan 0.000 0.516 1149 S N 0.314 116.154 115.700 0.233 0.000 2.573 1149 S HA 0.254 4.724 4.470 -0.000 0.000 0.277 1149 S C 0.029 174.757 174.600 0.212 0.000 1.346 1149 S CA -0.380 57.946 58.200 0.209 0.000 1.034 1149 S CB 1.086 64.344 63.200 0.097 0.000 0.879 1149 S HN 0.200 nan 8.310 nan 0.000 0.528 1150 S N 0.714 116.522 115.700 0.180 0.000 2.542 1150 S HA 0.456 4.925 4.470 -0.000 0.000 0.293 1150 S C -0.393 174.253 174.600 0.076 0.000 1.089 1150 S CA -0.810 57.462 58.200 0.120 0.000 0.961 1150 S CB 1.620 64.873 63.200 0.089 0.000 1.062 1150 S HN 0.619 nan 8.310 nan 0.000 0.483 1151 D N 1.724 122.157 120.400 0.055 0.000 2.348 1151 D HA 0.104 4.744 4.640 -0.000 0.000 0.216 1151 D C 1.177 177.497 176.300 0.033 0.000 0.970 1151 D CA 0.771 54.795 54.000 0.041 0.000 0.889 1151 D CB -0.043 40.776 40.800 0.032 0.000 0.912 1151 D HN 0.477 nan 8.370 nan 0.000 0.524 1152 S N -0.924 114.794 115.700 0.030 0.000 2.548 1152 S HA 0.249 4.719 4.470 -0.000 0.000 0.215 1152 S C 1.560 176.190 174.600 0.050 0.000 0.976 1152 S CA 0.419 58.635 58.200 0.026 0.000 0.908 1152 S CB 0.521 63.724 63.200 0.006 0.000 0.781 1152 S HN 0.399 nan 8.310 nan 0.000 0.519 1153 G N 1.575 110.411 108.800 0.060 0.000 2.179 1153 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.257 1153 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.257 1153 G C 0.143 175.112 174.900 0.115 0.000 1.010 1153 G CA 0.247 45.397 45.100 0.083 0.000 0.736 1153 G HN 0.416 nan 8.290 nan 0.000 0.513 1154 V N 0.854 120.811 119.914 0.071 0.000 2.555 1154 V HA 0.482 4.602 4.120 -0.000 0.000 0.286 1154 V C 0.828 176.901 176.094 -0.035 0.000 1.044 1154 V CA -0.496 61.837 62.300 0.055 0.000 1.026 1154 V CB 0.958 32.735 31.823 -0.076 0.000 0.981 1154 V HN 0.344 nan 8.190 nan 0.000 0.480 1155 F N 4.967 124.785 119.950 -0.220 0.000 2.418 1155 F HA 0.390 4.917 4.527 -0.000 0.000 0.341 1155 F C -0.295 175.294 175.800 -0.351 0.000 1.120 1155 F CA -1.388 56.413 58.000 -0.331 0.000 1.232 1155 F CB 0.724 39.348 39.000 -0.626 0.000 1.175 1155 F HN 0.480 nan 8.300 nan 0.000 0.569 1156 W N 5.777 126.512 121.300 -0.942 0.000 2.295 1156 W HA 0.633 5.293 4.660 -0.000 0.000 0.333 1156 W C -0.493 175.322 176.519 -1.173 0.000 0.990 1156 W CA -0.605 56.298 57.345 -0.737 0.000 1.453 1156 W CB 0.783 30.087 29.460 -0.259 0.000 1.263 1156 W HN 0.735 nan 8.180 nan 0.000 0.380 1157 A N 5.519 127.951 122.820 -0.647 0.000 2.301 1157 A HA 0.607 4.926 4.320 -0.000 0.000 0.298 1157 A C -2.353 175.263 177.584 0.052 0.000 1.185 1157 A CA -1.705 50.151 52.037 -0.302 0.000 0.830 1157 A CB 0.189 19.146 19.000 -0.073 0.000 1.112 1157 A HN 0.290 nan 8.150 nan 0.000 0.508 1158 P HA -0.057 nan 4.420 nan 0.000 0.260 1158 P C -0.237 177.333 177.300 0.450 0.000 1.172 1158 P CA 0.535 63.706 63.100 0.118 0.000 0.760 1158 P CB 0.313 32.056 31.700 0.073 0.000 0.773 1159 W N 6.482 127.881 121.300 0.165 0.000 3.178 1159 W HA 0.185 4.844 4.660 -0.000 0.000 0.241 1159 W C 0.052 176.599 176.519 0.047 0.000 1.122 1159 W CA 0.578 58.027 57.345 0.172 0.000 1.595 1159 W CB 0.605 30.109 29.460 0.072 0.000 0.918 1159 W HN 0.264 nan 8.180 nan 0.000 0.700 1160 R N -0.132 120.282 120.500 -0.143 0.000 2.692 1160 R HA 0.626 4.966 4.340 -0.000 0.000 0.269 1160 R C -2.106 174.021 176.300 -0.289 0.000 1.030 1160 R CA -0.861 54.978 56.100 -0.435 0.000 0.882 1160 R CB 1.885 31.814 30.300 -0.618 0.000 1.250 1160 R HN -0.210 nan 8.270 nan 0.000 0.465 1161 V N 1.953 121.694 119.914 -0.289 0.000 2.577 1161 V HA 0.315 4.435 4.120 -0.000 0.000 0.303 1161 V C 0.565 176.586 176.094 -0.120 0.000 1.042 1161 V CA -0.940 61.291 62.300 -0.114 0.000 0.872 1161 V CB 1.814 33.658 31.823 0.034 0.000 0.998 1161 V HN 0.829 nan 8.190 nan 0.000 0.423 1162 K N 1.703 122.060 120.400 -0.071 0.000 2.031 1162 K HA 0.095 4.415 4.320 -0.000 0.000 0.205 1162 K C 0.588 177.163 176.600 -0.043 0.000 1.049 1162 K CA 1.262 57.511 56.287 -0.064 0.000 0.939 1162 K CB 0.465 32.941 32.500 -0.040 0.000 0.717 1162 K HN 0.771 nan 8.250 nan 0.000 0.438 1166 L N 2.082 123.282 121.223 -0.038 0.000 2.470 1166 L HA 0.752 5.092 4.340 -0.000 0.000 0.268 1166 L C 0.814 177.673 176.870 -0.018 0.000 0.964 1166 L CA -0.054 54.762 54.840 -0.039 0.000 0.839 1166 L CB 2.245 44.292 42.059 -0.020 0.000 1.276 1166 L HN 0.654 nan 8.230 nan 0.000 0.403 1167 S N 1.983 117.661 115.700 -0.036 0.000 2.404 1167 S HA 0.177 4.647 4.470 -0.000 0.000 0.223 1167 S C 0.079 174.679 174.600 -0.001 0.000 1.040 1167 S CA 1.176 59.350 58.200 -0.044 0.000 0.957 1167 S CB -0.140 63.007 63.200 -0.089 0.000 0.826 1167 S HN 0.893 nan 8.310 nan 0.000 0.491 1168 H N -1.671 117.452 119.070 0.088 0.000 2.960 1168 H HA 0.651 5.207 4.556 -0.000 0.000 0.323 1168 H C -3.335 171.957 175.328 -0.060 0.000 1.326 1168 H CA -2.280 53.758 56.048 -0.016 0.000 1.124 1168 H CB -0.423 29.293 29.762 -0.078 0.000 1.853 1168 H HN -0.151 nan 8.280 nan 0.000 0.536 1169 P HA 0.047 nan 4.420 nan 0.000 0.265 1169 P C -0.120 177.128 177.300 -0.086 0.000 1.187 1169 P CA 0.243 63.350 63.100 0.012 0.000 0.766 1169 P CB 0.230 31.915 31.700 -0.025 0.000 0.820 1170 T N 2.012 116.472 114.554 -0.157 0.000 2.902 1170 T HA 0.242 4.592 4.350 -0.000 0.000 0.301 1170 T C -2.071 172.476 174.700 -0.255 0.000 1.012 1170 T CA -1.151 60.729 62.100 -0.367 0.000 1.151 1170 T CB -0.647 67.976 68.868 -0.409 0.000 0.946 1170 T HN 0.209 nan 8.240 nan 0.000 0.542 1171 P HA 0.213 nan 4.420 nan 0.000 0.275 1171 P C 1.174 178.511 177.300 0.062 0.000 1.266 1171 P CA -0.673 62.370 63.100 -0.094 0.000 0.793 1171 P CB 0.384 32.038 31.700 -0.077 0.000 1.074 1172 S N -0.637 115.094 115.700 0.051 0.000 2.383 1172 S HA -0.111 4.358 4.470 -0.000 0.000 0.229 1172 S C 0.667 175.335 174.600 0.114 0.000 1.030 1172 S CA 0.968 59.209 58.200 0.068 0.000 1.002 1172 S CB -0.352 62.865 63.200 0.027 0.000 0.829 1172 S HN 0.370 nan 8.310 nan 0.000 0.467 1173 R N 0.338 120.920 120.500 0.136 0.000 2.575 1173 R HA 0.659 4.998 4.340 -0.000 0.000 0.293 1173 R C -1.216 175.217 176.300 0.223 0.000 0.983 1173 R CA -0.648 55.503 56.100 0.085 0.000 0.887 1173 R CB 1.842 32.137 30.300 -0.008 0.000 1.184 1173 R HN 0.495 nan 8.270 nan 0.000 0.445 1174 F N -0.308 119.585 119.950 -0.095 0.000 2.923 1174 F HA 0.605 5.132 4.527 -0.001 0.000 0.323 1174 F C -1.770 173.918 175.800 -0.187 0.000 1.189 1174 F CA -1.221 56.793 58.000 0.023 0.000 0.930 1174 F CB 1.210 40.391 39.000 0.302 0.000 1.414 1174 F HN 0.264 nan 8.300 nan 0.000 0.496 1175 Y N 0.610 121.028 120.300 0.197 0.000 2.536 1175 Y HA 0.759 5.309 4.550 -0.000 0.000 0.347 1175 Y C -0.391 175.572 175.900 0.105 0.000 1.000 1175 Y CA -1.185 56.955 58.100 0.067 0.000 1.051 1175 Y CB 2.377 40.906 38.460 0.115 0.000 1.259 1175 Y HN 0.899 nan 8.280 nan 0.000 0.468 1176 A N 2.353 125.299 122.820 0.211 0.000 2.304 1176 A HA 0.592 4.912 4.320 -0.000 0.000 0.314 1176 A C -2.175 175.556 177.584 0.246 0.000 1.187 1176 A CA -0.563 51.579 52.037 0.174 0.000 0.810 1176 A CB 0.242 19.276 19.000 0.055 0.000 1.183 1176 A HN 0.654 nan 8.150 nan 0.000 0.487 1177 Y N 2.825 123.173 120.300 0.080 0.000 2.341 1177 Y HA 0.570 5.120 4.550 -0.000 0.000 0.338 1177 Y C -0.998 174.933 175.900 0.052 0.000 0.965 1177 Y CA -0.922 57.215 58.100 0.062 0.000 1.108 1177 Y CB 1.801 40.282 38.460 0.036 0.000 1.180 1177 Y HN 0.443 nan 8.280 nan 0.000 0.458 1178 V N 7.344 127.029 119.914 -0.381 0.000 2.409 1178 V HA 0.219 4.339 4.120 -0.000 0.000 0.291 1178 V C 0.511 176.256 176.094 -0.582 0.000 1.020 1178 V CA -0.520 61.581 62.300 -0.333 0.000 0.848 1178 V CB 1.464 33.208 31.823 -0.130 0.000 0.990 1178 V HN 0.881 nan 8.190 nan 0.000 0.430 1179 E N 2.849 122.772 120.200 -0.462 0.000 2.340 1179 E HA 0.116 4.466 4.350 -0.000 0.000 0.194 1179 E C 0.044 176.551 176.600 -0.154 0.000 0.996 1179 E CA 0.278 56.453 56.400 -0.376 0.000 0.869 1179 E CB 0.924 30.524 29.700 -0.166 0.000 0.835 1179 E HN 0.774 nan 8.360 nan 0.000 0.493 1180 E N 1.201 121.345 120.200 -0.093 0.000 2.317 1180 E HA 0.389 4.739 4.350 -0.000 0.000 0.270 1180 E C -2.714 173.877 176.600 -0.015 0.000 0.885 1180 E CA -2.725 53.655 56.400 -0.032 0.000 0.760 1180 E CB 2.276 31.978 29.700 0.004 0.000 1.227 1180 E HN -0.045 nan 8.360 nan 0.000 0.434 1181 P HA -0.034 nan 4.420 nan 0.000 0.268 1181 P C -0.738 176.586 177.300 0.041 0.000 1.208 1181 P CA -0.235 62.868 63.100 0.005 0.000 0.777 1181 P CB 0.462 32.167 31.700 0.008 0.000 0.875 1182 S N 2.373 118.105 115.700 0.055 0.000 2.549 1182 S HA 0.179 4.649 4.470 -0.000 0.000 0.283 1182 S C 0.196 174.846 174.600 0.082 0.000 1.320 1182 S CA -0.712 57.566 58.200 0.131 0.000 1.058 1182 S CB 0.155 63.466 63.200 0.185 0.000 0.882 1182 S HN 0.256 nan 8.310 nan 0.000 0.498 1183 R N 1.914 122.479 120.500 0.107 0.000 2.389 1183 R HA 0.396 4.736 4.340 -0.000 0.000 0.295 1183 R C -0.947 175.375 176.300 0.036 0.000 1.075 1183 R CA -0.634 55.504 56.100 0.063 0.000 1.005 1183 R CB 0.119 30.463 30.300 0.072 0.000 0.987 1183 R HN 0.484 nan 8.270 nan 0.000 0.452 1184 V N 2.994 122.910 119.914 0.004 0.000 2.384 1184 V HA 0.144 4.263 4.120 -0.000 0.000 0.287 1184 V C -0.238 175.860 176.094 0.007 0.000 1.020 1184 V CA -0.876 61.409 62.300 -0.024 0.000 0.850 1184 V CB 1.417 33.202 31.823 -0.063 0.000 0.987 1184 V HN 0.663 nan 8.190 nan 0.000 0.436 1185 N N 3.052 121.766 118.700 0.023 0.000 2.707 1185 N HA 0.278 5.018 4.740 -0.000 0.000 0.235 1185 N C 0.972 176.500 175.510 0.031 0.000 1.028 1185 N CA -0.283 52.787 53.050 0.033 0.000 0.906 1185 N CB 1.054 39.574 38.487 0.054 0.000 1.131 1185 N HN 0.663 nan 8.380 nan 0.000 0.509 1186 E N 0.566 120.778 120.200 0.021 0.000 2.118 1186 E HA -0.277 4.073 4.350 -0.000 0.000 0.195 1186 E C 1.049 177.654 176.600 0.008 0.000 0.992 1186 E CA 1.056 57.469 56.400 0.022 0.000 0.804 1186 E CB 0.264 29.971 29.700 0.012 0.000 0.741 1186 E HN 0.511 nan 8.360 nan 0.000 0.458 1187 Q N 1.128 120.929 119.800 0.002 0.000 1.965 1187 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 1187 Q C 1.985 177.964 176.000 -0.034 0.000 0.981 1187 Q CA 1.399 57.194 55.803 -0.012 0.000 0.834 1187 Q CB -0.440 28.296 28.738 -0.003 0.000 0.900 1187 Q HN 0.288 nan 8.270 nan 0.000 0.426 1188 L N 0.320 121.524 121.223 -0.032 0.000 2.450 1188 L HA -0.112 4.227 4.340 -0.000 0.000 0.224 1188 L C 0.267 177.058 176.870 -0.132 0.000 1.149 1188 L CA 0.852 55.638 54.840 -0.089 0.000 0.816 1188 L CB -0.172 41.852 42.059 -0.058 0.000 0.932 1188 L HN 0.477 nan 8.230 nan 0.000 0.449 1189 Q N 0.426 120.194 119.800 -0.053 0.000 2.460 1189 Q HA -0.178 4.162 4.340 -0.000 0.000 0.311 1189 Q C -0.304 175.762 176.000 0.110 0.000 1.396 1189 Q CA 0.742 56.541 55.803 -0.005 0.000 0.838 1189 Q CB -1.852 26.804 28.738 -0.138 0.000 1.140 1189 Q HN 0.551 nan 8.270 nan 0.000 0.415 1190 T N -2.034 112.595 114.554 0.126 0.000 2.906 1190 T HA 0.663 5.013 4.350 -0.000 0.000 0.302 1190 T C -0.305 174.463 174.700 0.113 0.000 1.002 1190 T CA -1.002 61.193 62.100 0.159 0.000 0.988 1190 T CB 1.430 70.368 68.868 0.118 0.000 0.972 1190 T HN 0.222 nan 8.240 nan 0.000 0.447 1191 R N 2.054 122.589 120.500 0.059 0.000 2.368 1191 R HA 0.724 5.063 4.340 -0.000 0.000 0.302 1191 R C -0.360 176.038 176.300 0.164 0.000 1.002 1191 R CA -0.675 55.409 56.100 -0.026 0.000 0.929 1191 R CB 1.465 31.529 30.300 -0.393 0.000 1.073 1191 R HN 0.783 nan 8.270 nan 0.000 0.464 1192 S N 2.198 118.024 115.700 0.210 0.000 2.542 1192 S HA 0.696 5.165 4.470 -0.000 0.000 0.293 1192 S C -1.229 173.587 174.600 0.361 0.000 1.089 1192 S CA -1.020 57.305 58.200 0.209 0.000 0.961 1192 S CB 1.293 64.563 63.200 0.117 0.000 1.062 1192 S HN 0.651 nan 8.310 nan 0.000 0.483 1193 Y N -1.704 118.710 120.300 0.189 0.000 2.750 1193 Y HA 0.755 5.305 4.550 -0.001 0.000 0.335 1193 Y C -2.025 173.964 175.900 0.148 0.000 1.252 1193 Y CA -1.277 56.913 58.100 0.151 0.000 1.064 1193 Y CB 0.496 39.043 38.460 0.146 0.000 1.321 1193 Y HN 0.437 nan 8.280 nan 0.000 0.451 1194 D N 1.117 121.665 120.400 0.246 0.000 2.481 1194 D HA 0.622 5.261 4.640 -0.000 0.000 0.244 1194 D C -1.207 175.164 176.300 0.119 0.000 1.057 1194 D CA -0.099 53.972 54.000 0.118 0.000 0.848 1194 D CB 2.865 43.713 40.800 0.080 0.000 1.388 1194 D HN 0.557 nan 8.370 nan 0.000 0.475 1195 I N 1.481 122.085 120.570 0.056 0.000 2.466 1195 I HA 0.127 4.297 4.170 -0.000 0.000 0.289 1195 I C -0.312 175.824 176.117 0.031 0.000 1.026 1195 I CA -0.740 60.585 61.300 0.043 0.000 1.078 1195 I CB 1.872 39.874 38.000 0.003 0.000 1.249 1195 I HN -0.077 nan 8.210 nan 0.000 0.429 1196 Q N 5.759 125.605 119.800 0.078 0.000 2.257 1196 Q HA 0.542 4.881 4.340 -0.000 0.000 0.255 1196 Q C -1.107 174.919 176.000 0.045 0.000 0.920 1196 Q CA -0.901 54.946 55.803 0.073 0.000 0.927 1196 Q CB 2.462 31.310 28.738 0.183 0.000 1.229 1196 Q HN 0.437 nan 8.270 nan 0.000 0.433 1197 L N 3.633 124.784 121.223 -0.120 0.000 2.257 1197 L HA 0.385 4.724 4.340 -0.000 0.000 0.290 1197 L C -0.445 176.234 176.870 -0.319 0.000 1.044 1197 L CA 0.185 54.875 54.840 -0.249 0.000 0.810 1197 L CB 0.607 42.272 42.059 -0.657 0.000 1.193 1197 L HN 0.362 nan 8.230 nan 0.000 0.425 1198 L N 2.735 124.021 121.223 0.105 0.000 2.346 1198 L HA 0.549 4.889 4.340 -0.000 0.000 0.276 1198 L C -0.105 177.153 176.870 0.648 0.000 1.006 1198 L CA -1.131 53.876 54.840 0.278 0.000 0.817 1198 L CB 1.631 43.793 42.059 0.173 0.000 1.272 1198 L HN 0.539 nan 8.230 nan 0.000 0.421 1199 D N 0.640 121.445 120.400 0.675 0.000 2.398 1199 D HA -0.052 4.588 4.640 -0.000 0.000 0.264 1199 D C 0.813 177.362 176.300 0.416 0.000 1.263 1199 D CA -0.303 54.013 54.000 0.526 0.000 1.037 1199 D CB 0.578 41.521 40.800 0.238 0.000 1.101 1199 D HN 0.665 nan 8.370 nan 0.000 0.551 1200 E N -1.466 118.907 120.200 0.288 0.000 2.153 1200 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 1200 E C 1.530 178.240 176.600 0.183 0.000 0.988 1200 E CA 1.311 57.873 56.400 0.270 0.000 0.811 1200 E CB -0.032 29.766 29.700 0.163 0.000 0.746 1200 E HN 0.532 nan 8.360 nan 0.000 0.466 1201 T N -1.350 113.275 114.554 0.119 0.000 2.985 1201 T HA 0.072 4.422 4.350 -0.000 0.000 0.266 1201 T C 1.243 175.948 174.700 0.008 0.000 1.076 1201 T CA 0.921 63.052 62.100 0.051 0.000 1.135 1201 T CB 0.286 69.178 68.868 0.040 0.000 0.890 1201 T HN 0.433 nan 8.240 nan 0.000 0.480 1202 G N 1.004 109.826 108.800 0.037 0.000 2.175 1202 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.182 1202 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.182 1202 G C -0.090 174.809 174.900 -0.001 0.000 1.003 1202 G CA -0.212 44.861 45.100 -0.046 0.000 0.666 1202 G HN 0.547 nan 8.290 nan 0.000 0.506 1203 Q N 0.759 120.607 119.800 0.079 0.000 2.288 1203 Q HA 0.695 5.035 4.340 -0.000 0.000 0.254 1203 Q C 0.687 176.789 176.000 0.169 0.000 0.932 1203 Q CA 0.283 56.145 55.803 0.098 0.000 0.902 1203 Q CB 0.949 29.754 28.738 0.111 0.000 1.203 1203 Q HN 0.880 nan 8.270 nan 0.000 0.415 1204 A N 3.571 126.448 122.820 0.095 0.000 2.425 1204 A HA 0.329 4.649 4.320 -0.000 0.000 0.249 1204 A C -0.281 177.368 177.584 0.109 0.000 1.084 1204 A CA -0.207 51.861 52.037 0.052 0.000 0.781 1204 A CB -0.240 18.757 19.000 -0.005 0.000 1.019 1204 A HN 0.895 nan 8.150 nan 0.000 0.490 1205 F N -0.124 119.779 119.950 -0.079 0.000 2.915 1205 F HA 0.602 5.128 4.527 -0.000 0.000 0.347 1205 F C 0.377 176.047 175.800 -0.217 0.000 1.104 1205 F CA -0.060 57.802 58.000 -0.230 0.000 1.126 1205 F CB 0.064 38.765 39.000 -0.499 0.000 1.145 1205 F HN 0.812 nan 8.300 nan 0.000 0.541 1206 G N 0.766 109.267 108.800 -0.500 0.000 2.579 1206 G HA2 0.662 4.622 3.960 -0.000 0.000 0.292 1206 G HA3 0.662 4.622 3.960 -0.000 0.000 0.292 1206 G C -1.926 172.823 174.900 -0.251 0.000 1.484 1206 G CA -1.202 43.684 45.100 -0.357 0.000 0.813 1206 G HN 0.193 nan 8.290 nan 0.000 0.515 1207 R N -0.597 119.819 120.500 -0.141 0.000 2.698 1207 R HA 0.612 4.952 4.340 -0.000 0.000 0.275 1207 R C -1.103 175.167 176.300 -0.049 0.000 1.001 1207 R CA -0.855 55.199 56.100 -0.076 0.000 0.896 1207 R CB 2.671 32.948 30.300 -0.039 0.000 1.218 1207 R HN 0.409 nan 8.270 nan 0.000 0.462 1208 I N 2.273 122.826 120.570 -0.029 0.000 2.411 1208 I HA 0.315 4.485 4.170 -0.000 0.000 0.284 1208 I C -0.782 175.346 176.117 0.018 0.000 1.012 1208 I CA -0.877 60.421 61.300 -0.004 0.000 1.119 1208 I CB 1.556 39.536 38.000 -0.032 0.000 1.261 1208 I HN 0.362 nan 8.210 nan 0.000 0.448 1209 N N 4.679 123.395 118.700 0.028 0.000 2.421 1209 N HA 0.369 5.109 4.740 -0.000 0.000 0.285 1209 N C 0.679 176.210 175.510 0.036 0.000 1.027 1209 N CA -0.012 53.056 53.050 0.030 0.000 0.918 1209 N CB 2.090 40.588 38.487 0.018 0.000 1.152 1209 N HN 0.906 nan 8.380 nan 0.000 0.485 1210 G N 1.690 110.513 108.800 0.039 0.000 2.246 1210 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.273 1210 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.273 1210 G C -0.169 174.737 174.900 0.011 0.000 1.055 1210 G CA -0.294 44.820 45.100 0.024 0.000 0.851 1210 G HN 0.585 nan 8.290 nan 0.000 0.500 1211 F N 2.659 122.501 119.950 -0.179 0.000 2.506 1211 F HA 0.462 4.989 4.527 -0.000 0.000 0.369 1211 F C 0.706 176.368 175.800 -0.230 0.000 1.114 1211 F CA 0.555 58.409 58.000 -0.245 0.000 1.121 1211 F CB 0.513 39.244 39.000 -0.448 0.000 1.104 1211 F HN 0.084 nan 8.300 nan 0.000 0.564 1212 T N 6.755 121.048 114.554 -0.435 0.000 2.771 1212 T HA 0.508 4.857 4.350 -0.000 0.000 0.281 1212 T C -0.314 174.288 174.700 -0.164 0.000 0.982 1212 T CA -0.664 61.343 62.100 -0.155 0.000 0.978 1212 T CB 1.115 70.028 68.868 0.075 0.000 0.930 1212 T HN 0.474 nan 8.240 nan 0.000 0.447 1213 V N 0.914 120.843 119.914 0.025 0.000 2.732 1213 V HA 0.818 4.938 4.120 -0.000 0.000 0.310 1213 V C -0.375 175.912 176.094 0.320 0.000 1.053 1213 V CA -1.034 61.368 62.300 0.171 0.000 0.957 1213 V CB 1.781 33.767 31.823 0.273 0.000 1.018 1213 V HN 0.860 nan 8.190 nan 0.000 0.452 1214 K N 2.372 122.920 120.400 0.246 0.000 2.468 1214 K HA 0.501 4.821 4.320 -0.000 0.000 0.252 1214 K C -0.555 175.916 176.600 -0.216 0.000 0.932 1214 K CA -0.872 55.432 56.287 0.029 0.000 0.794 1214 K CB 2.330 34.643 32.500 -0.313 0.000 1.241 1214 K HN 0.863 nan 8.250 nan 0.000 0.428 1215 R N 1.322 121.473 120.500 -0.582 0.000 2.538 1215 R HA 0.114 4.454 4.340 -0.000 0.000 0.282 1215 R C -0.665 175.379 176.300 -0.426 0.000 1.009 1215 R CA 0.452 56.058 56.100 -0.823 0.000 1.063 1215 R CB 0.641 30.398 30.300 -0.906 0.000 0.945 1215 R HN 0.575 nan 8.270 nan 0.000 0.414 1216 A N 6.525 129.139 122.820 -0.344 0.000 2.605 1216 A HA 0.387 4.707 4.320 -0.000 0.000 0.293 1216 A C -2.474 175.116 177.584 0.010 0.000 1.216 1216 A CA -1.704 50.258 52.037 -0.125 0.000 0.742 1216 A CB 1.097 20.036 19.000 -0.102 0.000 1.170 1216 A HN 0.406 nan 8.150 nan 0.000 0.443 1217 P HA 0.076 nan 4.420 nan 0.000 0.269 1217 P C 1.347 178.630 177.300 -0.028 0.000 1.215 1217 P CA 0.338 63.447 63.100 0.016 0.000 0.780 1217 P CB 0.952 32.621 31.700 -0.051 0.000 0.898 1218 S N 2.355 117.828 115.700 -0.377 0.000 2.374 1218 S HA -0.321 4.149 4.470 -0.000 0.000 0.227 1218 S C 1.644 176.070 174.600 -0.291 0.000 1.037 1218 S CA 1.707 59.464 58.200 -0.737 0.000 1.024 1218 S CB -1.306 61.140 63.200 -1.256 0.000 0.861 1218 S HN 0.630 nan 8.310 nan 0.000 0.456 1219 Q N 0.677 120.358 119.800 -0.197 0.000 2.096 1219 Q HA -0.036 4.304 4.340 -0.000 0.000 0.204 1219 Q C 2.059 178.028 176.000 -0.052 0.000 0.982 1219 Q CA 1.389 57.124 55.803 -0.112 0.000 0.850 1219 Q CB -0.559 28.128 28.738 -0.084 0.000 0.901 1219 Q HN 0.454 nan 8.270 nan 0.000 0.422 1220 L N -0.695 120.522 121.223 -0.010 0.000 2.127 1220 L HA 0.030 4.369 4.340 -0.000 0.000 0.203 1220 L C 2.132 179.068 176.870 0.110 0.000 1.080 1220 L CA 1.229 56.096 54.840 0.046 0.000 0.768 1220 L CB -0.552 41.538 42.059 0.052 0.000 0.924 1220 L HN 0.198 nan 8.230 nan 0.000 0.444 1221 F N -0.127 119.805 119.950 -0.029 0.000 2.113 1221 F HA -0.083 4.443 4.527 -0.000 0.000 0.297 1221 F C 1.565 177.316 175.800 -0.082 0.000 1.103 1221 F CA 1.405 59.420 58.000 0.025 0.000 1.248 1221 F CB -0.023 39.071 39.000 0.157 0.000 0.999 1221 F HN -0.117 nan 8.300 nan 0.000 0.475 1222 L N 0.454 121.506 121.223 -0.284 0.000 2.912 1222 L HA 0.237 4.577 4.340 -0.000 0.000 0.240 1222 L C 0.028 176.698 176.870 -0.332 0.000 1.262 1222 L CA 0.040 54.451 54.840 -0.715 0.000 1.058 1222 L CB -0.406 41.181 42.059 -0.787 0.000 1.383 1222 L HN -0.035 nan 8.230 nan 0.000 0.512 1223 K N 0.000 120.343 120.400 -0.094 0.000 2.780 1223 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1223 K CA 0.000 56.313 56.287 0.044 0.000 0.838 1223 K CB 0.000 32.508 32.500 0.013 0.000 1.064 1223 K HN 0.000 nan 8.250 nan 0.000 0.543