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 3kg8_1_B DATA FIRST_RESID 944 DATA SEQUENCE KLHPLINQKF QSPLSKEIFF ESYFSTENLP FLADHIVYEQ VVVPGASHIS DATA SEQUENCE LLLAAASLTF AATECQIEDI LFPQALAIPE QGVRTVQVVL TPQNNSFSFQ DATA SEQUENCE VISFDXXXXX XXXXXXXXXX XXSDWAVHAT GKLSVAXXXQ SLIPLEEIQA DATA SEQUENCE RCSQKIDSAE IYQHLWDRQI HLGQSFRWIE QVWLGEGEVL CQMKVPKTIL DATA SEQUENCE NTTKYQLHPT LVDSCFQSII ALVLDQXXNK NETFVPFSID KFTFYNSSDN DATA SEQUENCE DLLWCYTCGS KDKQSGEKFK ADIQLFDQHG QLVAQVIGFE GRKANPKIL 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 944 K HA 0.000 nan 4.320 nan 0.000 0.191 944 K C 0.000 176.616 176.600 0.026 0.000 0.988 944 K CA 0.000 56.309 56.287 0.036 0.000 0.838 944 K CB 0.000 32.510 32.500 0.017 0.000 1.064 945 L N 1.364 122.617 121.223 0.051 0.000 2.217 945 L HA 0.019 4.358 4.340 -0.000 0.000 0.211 945 L C 0.993 177.902 176.870 0.064 0.000 1.107 945 L CA 0.948 55.822 54.840 0.058 0.000 0.783 945 L CB -0.091 42.019 42.059 0.086 0.000 0.919 945 L HN 0.577 nan 8.230 nan 0.000 0.442 946 H N -1.646 117.379 119.070 -0.076 0.000 3.046 946 H HA 0.176 4.732 4.556 -0.000 0.000 0.363 946 H C -2.289 172.932 175.328 -0.179 0.000 1.203 946 H CA -1.371 54.585 56.048 -0.154 0.000 1.169 946 H CB 2.483 32.144 29.762 -0.168 0.000 1.851 946 H HN -0.317 nan 8.280 nan 0.000 0.546 947 P HA -0.059 nan 4.420 nan 0.000 0.222 947 P C 1.216 178.483 177.300 -0.055 0.000 1.142 947 P CA 1.069 63.966 63.100 -0.339 0.000 0.788 947 P CB 0.293 31.585 31.700 -0.680 0.000 0.767 948 L N -2.409 118.930 121.223 0.195 0.000 2.616 948 L HA 0.245 4.585 4.340 -0.000 0.000 0.229 948 L C 0.747 177.700 176.870 0.137 0.000 1.110 948 L CA 0.067 55.027 54.840 0.199 0.000 0.884 948 L CB 0.293 42.505 42.059 0.254 0.000 1.115 948 L HN -0.137 nan 8.230 nan 0.000 0.481 949 I N -1.177 119.457 120.570 0.106 0.000 2.478 949 I HA 0.167 4.336 4.170 -0.000 0.000 0.287 949 I C 0.214 176.353 176.117 0.037 0.000 1.042 949 I CA -0.351 60.983 61.300 0.057 0.000 1.067 949 I CB 2.035 40.063 38.000 0.048 0.000 1.233 949 I HN -0.140 nan 8.210 nan 0.000 0.431 950 N N 3.149 121.825 118.700 -0.041 0.000 2.148 950 N HA -0.077 4.662 4.740 -0.000 0.000 0.186 950 N C 0.170 175.702 175.510 0.037 0.000 1.031 950 N CA 0.961 54.004 53.050 -0.012 0.000 0.848 950 N CB 0.298 38.747 38.487 -0.063 0.000 1.005 950 N HN 0.712 nan 8.380 nan 0.000 0.427 951 Q N -0.247 119.565 119.800 0.021 0.000 2.397 951 Q HA 0.346 4.686 4.340 -0.000 0.000 0.275 951 Q C -1.410 174.645 176.000 0.091 0.000 1.090 951 Q CA -0.983 54.862 55.803 0.071 0.000 0.809 951 Q CB 2.072 30.858 28.738 0.081 0.000 1.362 951 Q HN -0.146 nan 8.270 nan 0.000 0.431 952 K N 2.592 123.028 120.400 0.060 0.000 2.221 952 K HA 0.513 4.833 4.320 -0.000 0.000 0.258 952 K C -1.945 174.660 176.600 0.008 0.000 0.944 952 K CA -0.700 55.530 56.287 -0.094 0.000 0.823 952 K CB 1.114 33.551 32.500 -0.105 0.000 1.113 952 K HN 0.652 nan 8.250 nan 0.000 0.431 953 F N 4.530 124.367 119.950 -0.188 0.000 2.539 953 F HA 0.280 4.806 4.527 -0.000 0.000 0.318 953 F C -1.247 174.555 175.800 0.002 0.000 1.135 953 F CA -0.280 57.677 58.000 -0.071 0.000 0.915 953 F CB 1.586 40.547 39.000 -0.065 0.000 1.176 953 F HN 0.603 nan 8.300 nan 0.000 0.440 954 Q N 3.849 123.096 119.800 -0.921 0.000 2.456 954 Q HA 0.717 5.057 4.340 -0.000 0.000 0.284 954 Q C -1.930 173.572 176.000 -0.831 0.000 1.061 954 Q CA -1.026 54.392 55.803 -0.642 0.000 0.799 954 Q CB 2.333 30.898 28.738 -0.288 0.000 1.445 954 Q HN 0.590 nan 8.270 nan 0.000 0.411 955 S N 0.337 115.806 115.700 -0.384 0.000 2.546 955 S HA 0.542 5.012 4.470 -0.000 0.000 0.274 955 S C -2.341 172.217 174.600 -0.070 0.000 1.121 955 S CA -1.290 56.782 58.200 -0.213 0.000 0.887 955 S CB 1.650 64.813 63.200 -0.063 0.000 1.094 955 S HN 0.632 nan 8.310 nan 0.000 0.474 956 P HA 0.174 nan 4.420 nan 0.000 0.247 956 P C 0.248 177.556 177.300 0.012 0.000 1.225 956 P CA 0.315 63.408 63.100 -0.011 0.000 0.768 956 P CB -0.034 31.660 31.700 -0.010 0.000 1.020 957 L N -0.841 120.400 121.223 0.030 0.000 3.016 957 L HA 0.201 4.540 4.340 -0.000 0.000 0.267 957 L C 0.692 177.610 176.870 0.080 0.000 1.182 957 L CA 0.139 55.008 54.840 0.050 0.000 0.997 957 L CB 0.300 42.390 42.059 0.051 0.000 1.354 957 L HN -0.062 nan 8.230 nan 0.000 0.569 958 S N -2.700 113.062 115.700 0.102 0.000 2.570 958 S HA 0.405 4.875 4.470 -0.000 0.000 0.286 958 S C 0.595 175.253 174.600 0.095 0.000 1.099 958 S CA -0.759 57.526 58.200 0.140 0.000 0.913 958 S CB 2.193 65.565 63.200 0.286 0.000 1.085 958 S HN 0.068 nan 8.310 nan 0.000 0.480 959 K N 0.357 120.798 120.400 0.069 0.000 2.116 959 K HA 0.048 4.368 4.320 -0.000 0.000 0.203 959 K C -0.216 176.384 176.600 -0.000 0.000 1.052 959 K CA 1.029 57.331 56.287 0.025 0.000 0.952 959 K CB -0.113 32.391 32.500 0.007 0.000 0.729 959 K HN 0.740 nan 8.250 nan 0.000 0.446 960 E N 0.654 120.830 120.200 -0.040 0.000 2.366 960 E HA 0.188 4.538 4.350 -0.000 0.000 0.266 960 E C -0.572 175.817 176.600 -0.351 0.000 1.051 960 E CA 0.020 56.259 56.400 -0.269 0.000 0.884 960 E CB 1.249 30.601 29.700 -0.580 0.000 1.006 960 E HN 0.152 nan 8.360 nan 0.000 0.417 961 I N 2.608 122.954 120.570 -0.374 0.000 2.412 961 I HA 0.353 4.523 4.170 -0.000 0.000 0.296 961 I C -0.748 175.071 176.117 -0.496 0.000 0.987 961 I CA -0.591 60.527 61.300 -0.303 0.000 1.180 961 I CB 0.681 38.594 38.000 -0.145 0.000 1.340 961 I HN 0.339 nan 8.210 nan 0.000 0.455 962 F N 5.072 124.865 119.950 -0.263 0.000 2.532 962 F HA 0.607 5.134 4.527 -0.000 0.000 0.321 962 F C -0.517 174.961 175.800 -0.537 0.000 1.089 962 F CA -0.632 57.256 58.000 -0.187 0.000 0.926 962 F CB 1.560 40.574 39.000 0.023 0.000 1.168 962 F HN 0.131 nan 8.300 nan 0.000 0.459 963 F N 0.633 120.694 119.950 0.184 0.000 2.563 963 F HA 0.530 5.057 4.527 -0.000 0.000 0.316 963 F C -0.425 175.400 175.800 0.041 0.000 1.076 963 F CA -0.893 57.148 58.000 0.069 0.000 0.921 963 F CB 2.168 41.150 39.000 -0.030 0.000 1.209 963 F HN 0.374 nan 8.300 nan 0.000 0.462 964 E N 1.218 121.495 120.200 0.129 0.000 2.246 964 E HA 0.642 4.992 4.350 -0.000 0.000 0.266 964 E C -1.656 174.802 176.600 -0.236 0.000 0.880 964 E CA -0.471 55.900 56.400 -0.050 0.000 0.762 964 E CB 1.644 31.304 29.700 -0.066 0.000 1.180 964 E HN 0.628 nan 8.360 nan 0.000 0.416 965 S N 2.442 117.973 115.700 -0.282 0.000 2.568 965 S HA 0.460 4.930 4.470 -0.000 0.000 0.293 965 S C -1.475 172.922 174.600 -0.338 0.000 1.089 965 S CA -0.675 57.365 58.200 -0.266 0.000 0.945 965 S CB 0.671 63.989 63.200 0.198 0.000 1.077 965 S HN 0.405 nan 8.310 nan 0.000 0.485 966 Y N 0.911 121.325 120.300 0.190 0.000 2.587 966 Y HA 0.475 5.025 4.550 -0.000 0.000 0.328 966 Y C -0.591 175.430 175.900 0.202 0.000 0.980 966 Y CA -1.329 56.856 58.100 0.143 0.000 1.272 966 Y CB -0.166 38.328 38.460 0.056 0.000 1.094 966 Y HN 0.480 nan 8.280 nan 0.000 0.503 967 F N 2.102 122.082 119.950 0.050 0.000 2.471 967 F HA 0.436 4.962 4.527 -0.000 0.000 0.365 967 F C 0.691 176.493 175.800 0.003 0.000 1.095 967 F CA -0.058 57.944 58.000 0.004 0.000 1.174 967 F CB 0.904 39.895 39.000 -0.015 0.000 1.105 967 F HN 0.349 nan 8.300 nan 0.000 0.535 968 S N 0.971 116.674 115.700 0.005 0.000 2.543 968 S HA 0.282 4.752 4.470 -0.000 0.000 0.274 968 S C 0.652 175.190 174.600 -0.104 0.000 1.149 968 S CA -0.192 58.001 58.200 -0.011 0.000 0.866 968 S CB 1.079 64.289 63.200 0.016 0.000 1.111 968 S HN 0.708 nan 8.310 nan 0.000 0.457 969 T N 0.779 115.289 114.554 -0.073 0.000 2.833 969 T HA -0.091 4.259 4.350 -0.000 0.000 0.269 969 T C 1.470 176.118 174.700 -0.088 0.000 1.054 969 T CA 1.570 63.612 62.100 -0.096 0.000 1.135 969 T CB -0.458 68.383 68.868 -0.043 0.000 0.869 969 T HN 0.720 nan 8.240 nan 0.000 0.466 970 E N 1.505 121.672 120.200 -0.054 0.000 2.058 970 E HA -0.210 4.139 4.350 -0.000 0.000 0.194 970 E C 2.056 178.625 176.600 -0.051 0.000 0.997 970 E CA 1.394 57.770 56.400 -0.039 0.000 0.801 970 E CB -0.085 29.604 29.700 -0.019 0.000 0.746 970 E HN 0.446 nan 8.360 nan 0.000 0.450 971 N N -0.164 118.496 118.700 -0.066 0.000 2.250 971 N HA -0.007 4.733 4.740 -0.000 0.000 0.181 971 N C 0.155 175.577 175.510 -0.147 0.000 1.017 971 N CA 0.753 53.761 53.050 -0.071 0.000 0.866 971 N CB 0.308 38.774 38.487 -0.036 0.000 0.985 971 N HN 0.164 nan 8.380 nan 0.000 0.429 972 L N 1.348 122.404 121.223 -0.278 0.000 2.457 972 L HA 0.320 4.660 4.340 -0.000 0.000 0.252 972 L C -1.819 174.718 176.870 -0.556 0.000 1.132 972 L CA -1.407 53.112 54.840 -0.535 0.000 0.938 972 L CB 2.265 43.792 42.059 -0.887 0.000 1.246 972 L HN -0.206 nan 8.230 nan 0.000 0.476 973 P HA -0.255 nan 4.420 nan 0.000 0.216 973 P C 1.586 178.852 177.300 -0.058 0.000 1.154 973 P CA 1.679 64.716 63.100 -0.104 0.000 0.865 973 P CB 0.020 31.726 31.700 0.010 0.000 0.789 974 F N -1.517 118.488 119.950 0.091 0.000 2.307 974 F HA -0.092 4.435 4.527 -0.000 0.000 0.301 974 F C 1.737 177.714 175.800 0.295 0.000 1.076 974 F CA 0.803 58.899 58.000 0.160 0.000 1.383 974 F CB -1.821 37.260 39.000 0.134 0.000 1.055 974 F HN -0.197 nan 8.300 nan 0.000 0.526 975 L N 0.863 122.049 121.223 -0.063 0.000 2.353 975 L HA -0.073 4.266 4.340 -0.000 0.000 0.220 975 L C 2.784 179.735 176.870 0.135 0.000 1.133 975 L CA 0.719 55.627 54.840 0.112 0.000 0.798 975 L CB -0.907 41.078 42.059 -0.123 0.000 0.922 975 L HN 0.383 nan 8.230 nan 0.000 0.445 976 A N -0.774 122.106 122.820 0.100 0.000 2.121 976 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 976 A C 1.515 179.175 177.584 0.127 0.000 1.154 976 A CA 1.280 53.369 52.037 0.087 0.000 0.679 976 A CB -0.246 18.790 19.000 0.060 0.000 0.795 976 A HN 0.284 nan 8.150 nan 0.000 0.458 977 D N -1.340 119.202 120.400 0.237 0.000 2.328 977 D HA 0.054 4.693 4.640 -0.000 0.000 0.221 977 D C -0.005 176.309 176.300 0.024 0.000 1.072 977 D CA 0.371 54.522 54.000 0.253 0.000 0.850 977 D CB -0.041 41.053 40.800 0.491 0.000 0.922 977 D HN 0.507 nan 8.370 nan 0.000 0.516 978 H N 1.126 120.065 119.070 -0.219 0.000 2.541 978 H HA 0.280 4.835 4.556 -0.000 0.000 0.246 978 H C -0.690 174.512 175.328 -0.209 0.000 1.341 978 H CA -0.390 55.377 56.048 -0.469 0.000 1.469 978 H CB -0.218 29.009 29.762 -0.891 0.000 1.472 978 H HN 0.020 nan 8.280 nan 0.000 0.503 979 I N 0.893 121.319 120.570 -0.240 0.000 2.474 979 I HA 0.605 4.775 4.170 -0.000 0.000 0.294 979 I C -1.209 174.724 176.117 -0.306 0.000 1.005 979 I CA -1.026 60.161 61.300 -0.189 0.000 1.113 979 I CB 2.222 40.134 38.000 -0.146 0.000 1.289 979 I HN -0.010 nan 8.210 nan 0.000 0.436 980 V N 6.135 125.924 119.914 -0.209 0.000 2.409 980 V HA 0.314 4.434 4.120 -0.000 0.000 0.290 980 V C -0.919 175.125 176.094 -0.083 0.000 1.017 980 V CA -0.417 61.767 62.300 -0.194 0.000 0.841 980 V CB 0.602 32.415 31.823 -0.017 0.000 1.003 980 V HN 0.839 nan 8.190 nan 0.000 0.426 981 Y N 3.526 123.641 120.300 -0.310 0.000 3.125 981 Y HA -0.274 4.276 4.550 -0.000 0.000 0.200 981 Y C 1.223 176.997 175.900 -0.209 0.000 1.373 981 Y CA 1.169 59.120 58.100 -0.249 0.000 1.180 981 Y CB -1.504 36.865 38.460 -0.151 0.000 1.381 981 Y HN 1.046 nan 8.280 nan 0.000 0.501 982 E N -1.810 118.271 120.200 -0.199 0.000 4.005 982 E HA -0.302 4.048 4.350 -0.000 0.000 0.349 982 E C 0.049 176.606 176.600 -0.072 0.000 0.635 982 E CA 1.970 58.293 56.400 -0.129 0.000 1.238 982 E CB -0.601 29.061 29.700 -0.063 0.000 1.698 982 E HN 0.770 nan 8.360 nan 0.000 0.418 983 Q N -0.273 119.498 119.800 -0.048 0.000 2.266 983 Q HA 0.577 4.917 4.340 -0.000 0.000 0.261 983 Q C -0.924 175.070 176.000 -0.009 0.000 0.985 983 Q CA -0.582 55.212 55.803 -0.013 0.000 0.873 983 Q CB 2.172 30.918 28.738 0.013 0.000 1.306 983 Q HN 0.044 nan 8.270 nan 0.000 0.447 984 V N 3.086 123.007 119.914 0.012 0.000 2.446 984 V HA 0.097 4.216 4.120 -0.000 0.000 0.276 984 V C -0.429 175.700 176.094 0.058 0.000 1.030 984 V CA 0.065 62.386 62.300 0.034 0.000 1.033 984 V CB 0.509 32.354 31.823 0.035 0.000 0.993 984 V HN 0.467 nan 8.190 nan 0.000 0.477 985 V N 6.346 126.318 119.914 0.097 0.000 2.487 985 V HA 0.351 4.471 4.120 -0.000 0.000 0.298 985 V C -0.029 176.111 176.094 0.076 0.000 1.028 985 V CA -0.695 61.669 62.300 0.108 0.000 0.860 985 V CB 2.059 33.962 31.823 0.134 0.000 0.991 985 V HN 0.564 nan 8.190 nan 0.000 0.427 986 V N 8.339 128.254 119.914 0.002 0.000 2.455 986 V HA 0.273 4.393 4.120 -0.000 0.000 0.273 986 V C -1.698 174.253 176.094 -0.240 0.000 1.045 986 V CA -1.194 61.057 62.300 -0.082 0.000 0.976 986 V CB 1.318 33.147 31.823 0.011 0.000 0.993 986 V HN 0.753 nan 8.190 nan 0.000 0.475 987 P HA 0.181 nan 4.420 nan 0.000 0.276 987 P C 1.028 178.090 177.300 -0.396 0.000 1.244 987 P CA -0.163 62.706 63.100 -0.385 0.000 0.801 987 P CB 1.226 32.644 31.700 -0.470 0.000 1.006 988 G N 1.658 110.250 108.800 -0.346 0.000 2.469 988 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.220 988 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.220 988 G C 1.616 176.448 174.900 -0.113 0.000 1.136 988 G CA 1.049 45.865 45.100 -0.475 0.000 0.759 988 G HN 0.618 nan 8.290 nan 0.000 0.562 989 A N 0.837 123.707 122.820 0.083 0.000 1.915 989 A HA -0.188 4.131 4.320 -0.000 0.000 0.220 989 A C 2.668 180.189 177.584 -0.105 0.000 1.198 989 A CA 2.737 54.804 52.037 0.051 0.000 0.647 989 A CB -1.043 17.895 19.000 -0.104 0.000 0.825 989 A HN 0.579 nan 8.150 nan 0.000 0.456 990 S N -1.323 114.277 115.700 -0.166 0.000 2.399 990 S HA -0.218 4.252 4.470 -0.000 0.000 0.231 990 S C 1.952 176.507 174.600 -0.076 0.000 1.022 990 S CA 1.483 59.612 58.200 -0.119 0.000 0.983 990 S CB -0.656 62.519 63.200 -0.041 0.000 0.803 990 S HN 0.724 nan 8.310 nan 0.000 0.480 991 H N 0.789 119.893 119.070 0.056 0.000 2.389 991 H HA 0.057 4.613 4.556 -0.000 0.000 0.299 991 H C 2.169 177.468 175.328 -0.048 0.000 1.081 991 H CA 1.484 57.559 56.048 0.045 0.000 1.345 991 H CB -0.630 29.234 29.762 0.170 0.000 1.393 991 H HN 0.444 nan 8.280 nan 0.000 0.520 992 I N 0.056 120.645 120.570 0.032 0.000 2.252 992 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 992 I C 2.731 178.676 176.117 -0.287 0.000 1.102 992 I CA 1.049 62.227 61.300 -0.203 0.000 1.385 992 I CB -0.217 37.544 38.000 -0.399 0.000 1.064 992 I HN 0.101 nan 8.210 nan 0.000 0.414 993 S N 0.684 116.246 115.700 -0.230 0.000 2.370 993 S HA -0.206 4.264 4.470 -0.000 0.000 0.226 993 S C 2.019 176.502 174.600 -0.195 0.000 1.033 993 S CA 1.485 59.558 58.200 -0.211 0.000 1.011 993 S CB -0.356 62.738 63.200 -0.177 0.000 0.852 993 S HN 0.325 nan 8.310 nan 0.000 0.457 994 L N 1.420 122.572 121.223 -0.120 0.000 2.083 994 L HA 0.051 4.391 4.340 -0.000 0.000 0.209 994 L C 2.037 178.707 176.870 -0.333 0.000 1.083 994 L CA 1.635 56.388 54.840 -0.145 0.000 0.752 994 L CB -0.601 41.461 42.059 0.006 0.000 0.899 994 L HN 0.367 nan 8.230 nan 0.000 0.433 995 L N -1.472 119.539 121.223 -0.353 0.000 2.056 995 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 995 L C 2.455 179.045 176.870 -0.468 0.000 1.078 995 L CA 1.065 55.615 54.840 -0.483 0.000 0.749 995 L CB -0.531 41.187 42.059 -0.569 0.000 0.901 995 L HN 0.268 nan 8.230 nan 0.000 0.433 996 L N -0.528 120.454 121.223 -0.401 0.000 2.083 996 L HA -0.206 4.133 4.340 -0.000 0.000 0.209 996 L C 2.852 179.442 176.870 -0.465 0.000 1.083 996 L CA 1.118 55.723 54.840 -0.393 0.000 0.752 996 L CB -0.739 41.059 42.059 -0.435 0.000 0.899 996 L HN 0.268 nan 8.230 nan 0.000 0.433 997 A N 0.071 122.548 122.820 -0.572 0.000 1.873 997 A HA -0.135 4.184 4.320 -0.000 0.000 0.215 997 A C 2.572 179.701 177.584 -0.758 0.000 1.186 997 A CA 1.587 53.125 52.037 -0.831 0.000 0.616 997 A CB -0.703 17.503 19.000 -1.324 0.000 0.823 997 A HN 0.378 nan 8.150 nan 0.000 0.442 998 A N 0.156 122.455 122.820 -0.868 0.000 1.859 998 A HA 0.022 4.341 4.320 -0.000 0.000 0.217 998 A C 2.573 179.594 177.584 -0.937 0.000 1.198 998 A CA 2.792 54.029 52.037 -1.334 0.000 0.629 998 A CB -1.345 16.835 19.000 -1.366 0.000 0.830 998 A HN 1.221 nan 8.150 nan 0.000 0.446 999 A N -0.456 121.927 122.820 -0.728 0.000 1.884 999 A HA -0.226 4.093 4.320 -0.000 0.000 0.219 999 A C 2.545 179.790 177.584 -0.566 0.000 1.197 999 A CA 2.875 54.467 52.037 -0.741 0.000 0.637 999 A CB -1.291 17.457 19.000 -0.420 0.000 0.827 999 A HN 1.034 nan 8.150 nan 0.000 0.450 1000 S N -0.649 114.835 115.700 -0.360 0.000 2.420 1000 S HA -0.084 4.386 4.470 -0.000 0.000 0.237 1000 S C 1.433 175.940 174.600 -0.156 0.000 1.023 1000 S CA 1.515 59.604 58.200 -0.185 0.000 0.991 1000 S CB -0.484 62.628 63.200 -0.146 0.000 0.792 1000 S HN 0.458 nan 8.310 nan 0.000 0.488 1001 L N 1.150 122.235 121.223 -0.231 0.000 2.653 1001 L HA 0.237 4.577 4.340 -0.000 0.000 0.231 1001 L C 1.885 178.714 176.870 -0.069 0.000 1.153 1001 L CA 0.629 55.417 54.840 -0.087 0.000 0.933 1001 L CB 0.041 42.111 42.059 0.018 0.000 1.175 1001 L HN 0.535 nan 8.230 nan 0.000 0.473 1002 T N -4.627 109.772 114.554 -0.259 0.000 3.057 1002 T HA 0.222 4.572 4.350 -0.000 0.000 0.254 1002 T C 0.325 174.929 174.700 -0.161 0.000 0.965 1002 T CA -0.140 61.780 62.100 -0.300 0.000 0.978 1002 T CB 0.130 68.638 68.868 -0.601 0.000 1.169 1002 T HN -0.156 nan 8.240 nan 0.000 0.489 1003 F N 1.614 121.525 119.950 -0.066 0.000 2.422 1003 F HA 0.869 5.396 4.527 -0.000 0.000 0.333 1003 F C 1.490 177.291 175.800 0.003 0.000 1.095 1003 F CA -2.085 55.898 58.000 -0.028 0.000 1.038 1003 F CB 1.031 40.016 39.000 -0.025 0.000 1.156 1003 F HN 0.186 nan 8.300 nan 0.000 0.483 1004 A N 2.023 124.973 122.820 0.216 0.000 2.015 1004 A HA 0.287 4.607 4.320 -0.000 0.000 0.219 1004 A C 1.395 179.061 177.584 0.138 0.000 1.163 1004 A CA 0.847 52.965 52.037 0.135 0.000 0.646 1004 A CB -0.889 18.170 19.000 0.099 0.000 0.806 1004 A HN 0.784 nan 8.150 nan 0.000 0.448 1005 A N -0.602 122.316 122.820 0.162 0.000 2.511 1005 A HA 0.355 4.675 4.320 -0.000 0.000 0.242 1005 A C 1.384 179.077 177.584 0.181 0.000 1.069 1005 A CA 0.707 52.827 52.037 0.139 0.000 0.763 1005 A CB -0.009 19.044 19.000 0.090 0.000 1.001 1005 A HN 0.475 nan 8.150 nan 0.000 0.498 1006 T N 1.298 115.945 114.554 0.154 0.000 2.894 1006 T HA 0.015 4.365 4.350 -0.000 0.000 0.258 1006 T C 0.596 175.436 174.700 0.234 0.000 1.043 1006 T CA 1.297 63.515 62.100 0.195 0.000 1.141 1006 T CB -0.404 68.556 68.868 0.153 0.000 0.873 1006 T HN 0.761 nan 8.240 nan 0.000 0.449 1007 E N 0.868 121.155 120.200 0.145 0.000 2.392 1007 E HA 0.428 4.778 4.350 -0.000 0.000 0.264 1007 E C -0.615 176.075 176.600 0.149 0.000 1.024 1007 E CA -0.129 56.330 56.400 0.098 0.000 0.903 1007 E CB 0.883 30.623 29.700 0.066 0.000 0.963 1007 E HN 0.354 nan 8.360 nan 0.000 0.432 1008 C N 2.969 122.355 119.300 0.144 0.000 2.891 1008 C HA 0.481 4.941 4.460 -0.000 0.000 0.342 1008 C C -1.666 173.417 174.990 0.155 0.000 1.126 1008 C CA -0.429 58.715 59.018 0.211 0.000 1.322 1008 C CB 1.032 28.954 27.740 0.304 0.000 1.763 1008 C HN 0.890 nan 8.230 nan 0.000 0.491 1009 Q N 4.419 124.320 119.800 0.168 0.000 2.304 1009 Q HA 0.750 5.090 4.340 -0.000 0.000 0.270 1009 Q C -1.557 174.571 176.000 0.213 0.000 1.035 1009 Q CA -0.454 55.446 55.803 0.161 0.000 0.781 1009 Q CB 1.391 30.191 28.738 0.104 0.000 1.261 1009 Q HN 0.800 nan 8.270 nan 0.000 0.444 1010 I N 2.796 123.522 120.570 0.261 0.000 2.406 1010 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 1010 I C -0.406 175.872 176.117 0.269 0.000 0.999 1010 I CA -0.583 60.883 61.300 0.276 0.000 1.124 1010 I CB 1.924 40.060 38.000 0.227 0.000 1.289 1010 I HN 0.574 nan 8.210 nan 0.000 0.441 1011 E N 4.259 124.600 120.200 0.235 0.000 2.336 1011 E HA 0.292 4.642 4.350 -0.000 0.000 0.267 1011 E C -0.983 175.659 176.600 0.070 0.000 0.906 1011 E CA -0.757 55.730 56.400 0.146 0.000 0.781 1011 E CB 1.510 31.276 29.700 0.110 0.000 1.261 1011 E HN 0.539 nan 8.360 nan 0.000 0.436 1012 D N 0.892 121.305 120.400 0.021 0.000 2.751 1012 D HA -0.205 4.435 4.640 -0.000 0.000 0.233 1012 D C -0.310 175.904 176.300 -0.143 0.000 1.149 1012 D CA 0.839 54.804 54.000 -0.058 0.000 0.682 1012 D CB -1.381 39.374 40.800 -0.076 0.000 1.068 1012 D HN 0.380 nan 8.370 nan 0.000 0.429 1013 I N 0.230 120.725 120.570 -0.124 0.000 2.618 1013 I HA 0.059 4.229 4.170 -0.000 0.000 0.284 1013 I C 0.660 176.471 176.117 -0.509 0.000 1.146 1013 I CA 0.154 61.292 61.300 -0.270 0.000 1.425 1013 I CB 0.418 38.294 38.000 -0.206 0.000 1.383 1013 I HN -0.048 nan 8.210 nan 0.000 0.562 1014 L N 7.268 128.115 121.223 -0.626 0.000 2.388 1014 L HA 0.504 4.844 4.340 -0.000 0.000 0.264 1014 L C -1.025 175.425 176.870 -0.699 0.000 0.998 1014 L CA -0.113 54.331 54.840 -0.659 0.000 0.817 1014 L CB 1.884 43.682 42.059 -0.434 0.000 1.338 1014 L HN 0.321 nan 8.230 nan 0.000 0.414 1015 F N 4.201 124.015 119.950 -0.226 0.000 2.471 1015 F HA 0.349 4.876 4.527 -0.000 0.000 0.318 1015 F C -1.402 174.351 175.800 -0.079 0.000 1.308 1015 F CA -1.174 56.776 58.000 -0.082 0.000 1.162 1015 F CB 0.473 39.473 39.000 0.000 0.000 1.383 1015 F HN 0.445 nan 8.300 nan 0.000 0.552 1016 P HA -0.187 nan 4.420 nan 0.000 0.216 1016 P C -0.234 177.102 177.300 0.059 0.000 1.167 1016 P CA 1.776 64.874 63.100 -0.003 0.000 0.914 1016 P CB 0.220 31.890 31.700 -0.050 0.000 0.793 1017 Q N -1.908 117.941 119.800 0.083 0.000 2.413 1017 Q HA 0.646 4.986 4.340 -0.000 0.000 0.276 1017 Q C -0.830 175.340 176.000 0.284 0.000 1.099 1017 Q CA -1.076 54.802 55.803 0.125 0.000 0.814 1017 Q CB 2.311 31.072 28.738 0.038 0.000 1.379 1017 Q HN -0.010 nan 8.270 nan 0.000 0.436 1018 A N 1.124 124.086 122.820 0.237 0.000 2.332 1018 A HA 0.504 4.824 4.320 -0.000 0.000 0.258 1018 A C -0.982 176.751 177.584 0.250 0.000 1.087 1018 A CA -0.297 51.877 52.037 0.228 0.000 0.802 1018 A CB 0.329 19.413 19.000 0.140 0.000 1.042 1018 A HN 0.533 nan 8.150 nan 0.000 0.489 1019 L N 1.237 122.487 121.223 0.045 0.000 2.305 1019 L HA 0.714 5.053 4.340 -0.000 0.000 0.284 1019 L C 0.011 176.879 176.870 -0.003 0.000 1.013 1019 L CA -0.114 54.637 54.840 -0.147 0.000 0.819 1019 L CB 1.044 42.770 42.059 -0.555 0.000 1.227 1019 L HN 0.817 nan 8.230 nan 0.000 0.417 1020 A N 6.568 129.414 122.820 0.043 0.000 2.330 1020 A HA 0.743 5.063 4.320 -0.000 0.000 0.313 1020 A C -0.923 176.696 177.584 0.058 0.000 1.124 1020 A CA -0.569 51.501 52.037 0.054 0.000 0.774 1020 A CB 0.729 19.764 19.000 0.059 0.000 1.198 1020 A HN 0.566 nan 8.150 nan 0.000 0.465 1021 I N 4.171 124.776 120.570 0.058 0.000 2.306 1021 I HA 0.287 4.457 4.170 -0.000 0.000 0.288 1021 I C -2.143 174.002 176.117 0.045 0.000 1.036 1021 I CA -2.182 59.154 61.300 0.061 0.000 1.221 1021 I CB 0.435 38.477 38.000 0.071 0.000 1.385 1021 I HN 0.405 nan 8.210 nan 0.000 0.472 1022 P HA 0.006 nan 4.420 nan 0.000 0.269 1022 P C 0.144 177.459 177.300 0.025 0.000 1.217 1022 P CA -0.258 62.861 63.100 0.032 0.000 0.783 1022 P CB 0.789 32.510 31.700 0.034 0.000 0.898 1023 E N 1.787 121.997 120.200 0.018 0.000 2.924 1023 E HA -0.183 4.166 4.350 -0.000 0.000 0.236 1023 E C 0.387 176.995 176.600 0.014 0.000 1.028 1023 E CA 1.089 57.498 56.400 0.013 0.000 0.952 1023 E CB -0.273 29.433 29.700 0.010 0.000 0.918 1023 E HN 0.402 nan 8.360 nan 0.000 0.536 1024 Q N -0.487 119.321 119.800 0.012 0.000 2.406 1024 Q HA -0.217 4.123 4.340 -0.000 0.000 0.236 1024 Q C 0.473 176.482 176.000 0.016 0.000 0.799 1024 Q CA 0.732 56.541 55.803 0.011 0.000 1.286 1024 Q CB -1.420 27.322 28.738 0.007 0.000 1.615 1024 Q HN 0.675 nan 8.270 nan 0.000 0.621 1025 G N -0.433 108.381 108.800 0.024 0.000 2.562 1025 G HA2 0.516 4.476 3.960 -0.000 0.000 0.275 1025 G HA3 0.516 4.476 3.960 -0.000 0.000 0.275 1025 G C -0.392 174.532 174.900 0.041 0.000 1.196 1025 G CA -0.220 44.899 45.100 0.032 0.000 0.908 1025 G HN 0.062 nan 8.290 nan 0.000 0.524 1026 V N 0.945 120.888 119.914 0.048 0.000 2.531 1026 V HA 0.520 4.639 4.120 -0.000 0.000 0.301 1026 V C -0.051 176.086 176.094 0.073 0.000 1.034 1026 V CA -0.846 61.493 62.300 0.065 0.000 0.865 1026 V CB 1.616 33.468 31.823 0.048 0.000 0.995 1026 V HN 0.711 nan 8.190 nan 0.000 0.424 1027 R N 1.780 122.334 120.500 0.090 0.000 2.589 1027 R HA 0.616 4.956 4.340 -0.000 0.000 0.293 1027 R C -0.652 175.655 176.300 0.012 0.000 0.963 1027 R CA -0.629 55.497 56.100 0.043 0.000 0.905 1027 R CB 2.271 32.597 30.300 0.044 0.000 1.144 1027 R HN 0.668 nan 8.270 nan 0.000 0.459 1028 T N 2.468 116.917 114.554 -0.176 0.000 2.743 1028 T HA 0.250 4.600 4.350 -0.000 0.000 0.293 1028 T C -0.161 174.279 174.700 -0.433 0.000 0.945 1028 T CA -0.328 61.606 62.100 -0.277 0.000 1.030 1028 T CB 0.973 69.524 68.868 -0.529 0.000 0.912 1028 T HN 0.137 nan 8.240 nan 0.000 0.483 1029 V N 5.153 124.899 119.914 -0.279 0.000 2.417 1029 V HA 0.397 4.517 4.120 -0.000 0.000 0.291 1029 V C -0.068 175.934 176.094 -0.155 0.000 1.024 1029 V CA -0.775 61.353 62.300 -0.287 0.000 0.861 1029 V CB 1.543 33.002 31.823 -0.608 0.000 0.985 1029 V HN 0.807 nan 8.190 nan 0.000 0.436 1030 Q N 2.947 122.724 119.800 -0.038 0.000 2.337 1030 Q HA 0.649 4.989 4.340 -0.000 0.000 0.266 1030 Q C -1.250 174.826 176.000 0.127 0.000 1.023 1030 Q CA -0.697 55.161 55.803 0.091 0.000 0.829 1030 Q CB 2.894 31.747 28.738 0.192 0.000 1.306 1030 Q HN 0.604 nan 8.270 nan 0.000 0.449 1031 V N 2.800 122.821 119.914 0.179 0.000 2.394 1031 V HA 0.360 4.480 4.120 -0.000 0.000 0.282 1031 V C -0.346 175.891 176.094 0.237 0.000 1.031 1031 V CA -0.683 61.725 62.300 0.180 0.000 0.881 1031 V CB 1.518 33.399 31.823 0.097 0.000 0.982 1031 V HN 0.496 nan 8.190 nan 0.000 0.451 1032 V N 6.580 126.588 119.914 0.157 0.000 2.350 1032 V HA 0.431 4.551 4.120 -0.000 0.000 0.285 1032 V C -0.197 175.918 176.094 0.035 0.000 1.014 1032 V CA -0.433 61.858 62.300 -0.016 0.000 0.831 1032 V CB 1.395 33.218 31.823 0.001 0.000 1.000 1032 V HN 0.640 nan 8.190 nan 0.000 0.433 1033 L N 4.420 125.641 121.223 -0.003 0.000 2.264 1033 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 1033 L C 0.233 177.170 176.870 0.111 0.000 1.044 1033 L CA -0.081 54.861 54.840 0.170 0.000 0.807 1033 L CB 1.515 43.732 42.059 0.263 0.000 1.192 1033 L HN 0.540 nan 8.230 nan 0.000 0.425 1034 T N 4.337 118.965 114.554 0.124 0.000 2.758 1034 T HA 0.334 4.684 4.350 -0.000 0.000 0.285 1034 T C -2.451 172.226 174.700 -0.037 0.000 0.981 1034 T CA -1.365 60.750 62.100 0.025 0.000 0.965 1034 T CB 1.422 70.282 68.868 -0.014 0.000 0.927 1034 T HN 0.346 nan 8.240 nan 0.000 0.448 1035 P HA 0.174 nan 4.420 nan 0.000 0.271 1035 P C -0.542 176.564 177.300 -0.323 0.000 1.226 1035 P CA -0.189 62.584 63.100 -0.545 0.000 0.765 1035 P CB 0.867 32.302 31.700 -0.442 0.000 0.835 1036 Q N 1.846 121.443 119.800 -0.338 0.000 2.486 1036 Q HA 0.312 4.652 4.340 -0.000 0.000 0.274 1036 Q C -0.246 175.648 176.000 -0.177 0.000 1.076 1036 Q CA -1.077 54.617 55.803 -0.183 0.000 0.872 1036 Q CB 0.935 29.608 28.738 -0.108 0.000 1.383 1036 Q HN 0.380 nan 8.270 nan 0.000 0.478 1037 N N 1.633 120.270 118.700 -0.105 0.000 2.447 1037 N HA 0.005 4.745 4.740 -0.000 0.000 0.263 1037 N C -0.234 175.236 175.510 -0.067 0.000 1.226 1037 N CA 0.356 53.358 53.050 -0.079 0.000 0.906 1037 N CB 0.153 38.610 38.487 -0.050 0.000 1.060 1037 N HN 0.652 nan 8.380 nan 0.000 0.468 1038 N N -1.301 117.362 118.700 -0.061 0.000 2.961 1038 N HA -0.250 4.490 4.740 -0.000 0.000 0.223 1038 N C -1.033 174.475 175.510 -0.004 0.000 0.866 1038 N CA 1.813 54.846 53.050 -0.029 0.000 1.030 1038 N CB -0.748 37.730 38.487 -0.015 0.000 1.037 1038 N HN 0.767 nan 8.380 nan 0.000 0.608 1039 S N -2.362 113.325 115.700 -0.022 0.000 2.688 1039 S HA 0.740 5.209 4.470 -0.000 0.000 0.275 1039 S C -1.275 173.338 174.600 0.021 0.000 1.175 1039 S CA -0.956 57.301 58.200 0.095 0.000 0.818 1039 S CB 1.173 64.438 63.200 0.107 0.000 1.157 1039 S HN 0.027 nan 8.310 nan 0.000 0.482 1040 F N 1.815 121.855 119.950 0.150 0.000 2.444 1040 F HA 0.667 5.194 4.527 -0.000 0.000 0.342 1040 F C 0.845 176.739 175.800 0.157 0.000 1.121 1040 F CA -0.375 57.722 58.000 0.162 0.000 0.997 1040 F CB 2.108 41.246 39.000 0.231 0.000 1.130 1040 F HN 0.746 nan 8.300 nan 0.000 0.454 1041 S N 4.901 120.715 115.700 0.191 0.000 2.601 1041 S HA 0.740 5.210 4.470 -0.000 0.000 0.271 1041 S C -0.746 173.970 174.600 0.195 0.000 1.305 1041 S CA -0.316 57.941 58.200 0.096 0.000 1.022 1041 S CB 0.318 63.511 63.200 -0.011 0.000 0.940 1041 S HN 0.501 nan 8.310 nan 0.000 0.525 1042 F N 0.734 120.715 119.950 0.053 0.000 2.626 1042 F HA 0.717 5.244 4.527 -0.000 0.000 0.311 1042 F C -1.010 174.798 175.800 0.014 0.000 1.088 1042 F CA -1.014 57.009 58.000 0.038 0.000 0.949 1042 F CB 1.356 40.380 39.000 0.040 0.000 1.322 1042 F HN 0.480 nan 8.300 nan 0.000 0.461 1043 Q N 1.909 121.904 119.800 0.325 0.000 2.347 1043 Q HA 0.639 4.979 4.340 -0.000 0.000 0.271 1043 Q C -1.693 174.482 176.000 0.292 0.000 1.064 1043 Q CA -1.290 54.666 55.803 0.254 0.000 0.800 1043 Q CB 3.407 32.223 28.738 0.129 0.000 1.304 1043 Q HN 0.669 nan 8.270 nan 0.000 0.438 1044 V N 4.276 124.336 119.914 0.243 0.000 2.370 1044 V HA 0.551 4.670 4.120 -0.000 0.000 0.283 1044 V C -0.126 176.029 176.094 0.101 0.000 1.023 1044 V CA -0.451 61.925 62.300 0.126 0.000 0.857 1044 V CB 0.791 32.635 31.823 0.036 0.000 0.985 1044 V HN 0.648 nan 8.190 nan 0.000 0.443 1045 I N 2.504 123.155 120.570 0.134 0.000 3.042 1045 I HA 1.027 5.196 4.170 -0.000 0.000 0.310 1045 I C -0.235 176.006 176.117 0.206 0.000 1.117 1045 I CA -0.518 60.884 61.300 0.170 0.000 1.003 1045 I CB 2.634 40.798 38.000 0.273 0.000 1.228 1045 I HN 0.611 nan 8.210 nan 0.000 0.443 1046 S N 2.344 118.207 115.700 0.272 0.000 2.607 1046 S HA 0.911 5.381 4.470 -0.000 0.000 0.273 1046 S C -1.010 173.784 174.600 0.324 0.000 1.148 1046 S CA -0.594 57.714 58.200 0.181 0.000 0.833 1046 S CB 1.911 65.258 63.200 0.245 0.000 1.130 1046 S HN 1.263 nan 8.310 nan 0.000 0.470 1047 F N -0.762 119.297 119.950 0.182 0.000 2.773 1047 F HA 0.760 5.287 4.527 -0.000 0.000 0.314 1047 F C -1.213 174.666 175.800 0.131 0.000 1.160 1047 F CA -0.895 57.206 58.000 0.168 0.000 0.920 1047 F CB 0.393 39.495 39.000 0.170 0.000 1.323 1047 F HN 0.636 nan 8.300 nan 0.000 0.457 1067 D N 1.892 122.424 120.400 0.219 0.000 2.326 1067 D HA 0.838 5.478 4.640 -0.000 0.000 0.251 1067 D C -0.054 176.501 176.300 0.424 0.000 1.023 1067 D CA -0.449 53.692 54.000 0.235 0.000 0.966 1067 D CB 0.596 41.418 40.800 0.037 0.000 1.156 1067 D HN 0.565 nan 8.370 nan 0.000 0.494 1068 W N -1.158 120.166 121.300 0.040 0.000 3.059 1068 W HA 0.738 5.398 4.660 -0.000 0.000 0.329 1068 W C -2.095 174.435 176.519 0.019 0.000 1.246 1068 W CA -1.283 56.117 57.345 0.091 0.000 1.190 1068 W CB 0.789 30.320 29.460 0.118 0.000 1.423 1068 W HN 0.565 nan 8.180 nan 0.000 0.571 1069 A N 1.256 124.121 122.820 0.074 0.000 2.356 1069 A HA 0.841 5.161 4.320 -0.000 0.000 0.323 1069 A C -1.565 175.821 177.584 -0.329 0.000 1.119 1069 A CA -1.027 50.880 52.037 -0.216 0.000 0.790 1069 A CB 1.650 20.543 19.000 -0.179 0.000 1.273 1069 A HN 0.936 nan 8.150 nan 0.000 0.452 1070 V N 3.130 122.828 119.914 -0.359 0.000 2.328 1070 V HA 0.289 4.409 4.120 -0.000 0.000 0.278 1070 V C 0.370 176.262 176.094 -0.337 0.000 1.021 1070 V CA -0.397 61.756 62.300 -0.245 0.000 0.838 1070 V CB 0.567 32.343 31.823 -0.078 0.000 0.999 1070 V HN 0.999 nan 8.190 nan 0.000 0.447 1071 H N 3.099 122.147 119.070 -0.038 0.000 2.582 1071 H HA 0.565 5.121 4.556 -0.000 0.000 0.269 1071 H C 0.693 175.992 175.328 -0.048 0.000 0.962 1071 H CA 0.930 56.895 56.048 -0.139 0.000 1.230 1071 H CB 1.181 30.654 29.762 -0.481 0.000 1.445 1071 H HN 0.678 nan 8.280 nan 0.000 0.528 1072 A N 0.925 123.791 122.820 0.077 0.000 2.566 1072 A HA 0.521 4.841 4.320 -0.000 0.000 0.297 1072 A C -0.242 177.412 177.584 0.117 0.000 1.059 1072 A CA -0.360 51.768 52.037 0.151 0.000 0.691 1072 A CB 1.407 20.601 19.000 0.324 0.000 1.282 1072 A HN 0.174 nan 8.150 nan 0.000 0.401 1073 T N -0.989 113.488 114.554 -0.127 0.000 2.901 1073 T HA 1.007 5.357 4.350 -0.000 0.000 0.293 1073 T C 0.218 174.389 174.700 -0.882 0.000 1.084 1073 T CA -0.155 61.664 62.100 -0.468 0.000 1.008 1073 T CB 1.692 70.369 68.868 -0.319 0.000 1.170 1073 T HN 2.658 nan 8.240 nan 0.000 0.509 1074 G N 0.578 108.601 108.800 -1.295 0.000 2.362 1074 G HA2 0.391 4.351 3.960 -0.000 0.000 0.288 1074 G HA3 0.391 4.351 3.960 -0.000 0.000 0.288 1074 G C -1.876 172.509 174.900 -0.859 0.000 1.305 1074 G CA -0.534 44.031 45.100 -0.892 0.000 0.910 1074 G HN 1.023 nan 8.290 nan 0.000 0.518 1075 K N -0.783 119.513 120.400 -0.174 0.000 2.203 1075 K HA 0.850 5.169 4.320 -0.000 0.000 0.251 1075 K C -0.948 175.910 176.600 0.430 0.000 0.944 1075 K CA -0.914 55.450 56.287 0.129 0.000 0.829 1075 K CB 2.754 35.303 32.500 0.082 0.000 1.125 1075 K HN 0.527 nan 8.250 nan 0.000 0.430 1076 L N 0.823 122.345 121.223 0.500 0.000 2.375 1076 L HA 0.568 4.908 4.340 -0.000 0.000 0.268 1076 L C -0.708 176.386 176.870 0.373 0.000 1.058 1076 L CA 0.337 55.420 54.840 0.405 0.000 0.803 1076 L CB 1.891 44.158 42.059 0.346 0.000 1.212 1076 L HN 0.941 nan 8.230 nan 0.000 0.451 1077 S N 1.061 116.952 115.700 0.318 0.000 2.558 1077 S HA 0.478 4.948 4.470 -0.000 0.000 0.277 1077 S C -1.606 173.054 174.600 0.100 0.000 1.143 1077 S CA -0.663 57.653 58.200 0.194 0.000 0.865 1077 S CB 1.079 64.364 63.200 0.140 0.000 1.102 1077 S HN 0.360 nan 8.310 nan 0.000 0.454 1078 V N 4.029 123.887 119.914 -0.093 0.000 2.470 1078 V HA 0.528 4.648 4.120 -0.000 0.000 0.276 1078 V C 1.200 177.281 176.094 -0.022 0.000 1.040 1078 V CA 0.428 62.643 62.300 -0.141 0.000 1.008 1078 V CB 0.263 31.905 31.823 -0.302 0.000 0.990 1078 V HN 1.020 nan 8.190 nan 0.000 0.477 1084 S N -0.277 115.328 115.700 -0.157 0.000 2.686 1084 S HA 0.699 5.169 4.470 -0.000 0.000 0.273 1084 S C -2.288 172.220 174.600 -0.153 0.000 1.060 1084 S CA -0.592 57.529 58.200 -0.131 0.000 0.845 1084 S CB 0.671 63.801 63.200 -0.116 0.000 1.086 1084 S HN 0.162 nan 8.310 nan 0.000 0.461 1085 L N 2.951 124.090 121.223 -0.140 0.000 2.341 1085 L HA 0.626 4.966 4.340 -0.000 0.000 0.278 1085 L C -0.445 176.288 176.870 -0.229 0.000 1.005 1085 L CA -0.561 54.186 54.840 -0.156 0.000 0.818 1085 L CB 1.598 43.592 42.059 -0.108 0.000 1.259 1085 L HN 0.563 nan 8.230 nan 0.000 0.418 1086 I N 4.553 124.911 120.570 -0.354 0.000 2.352 1086 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 1086 I C -1.986 173.811 176.117 -0.534 0.000 1.036 1086 I CA -2.206 58.748 61.300 -0.576 0.000 1.336 1086 I CB 0.660 37.963 38.000 -1.163 0.000 1.407 1086 I HN 0.386 nan 8.210 nan 0.000 0.497 1087 P HA 0.148 nan 4.420 nan 0.000 0.283 1087 P C 0.692 177.777 177.300 -0.358 0.000 1.412 1087 P CA -0.501 62.408 63.100 -0.318 0.000 0.912 1087 P CB 1.276 32.832 31.700 -0.239 0.000 1.132 1088 L N 3.901 124.925 121.223 -0.332 0.000 2.083 1088 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 1088 L C 2.182 178.841 176.870 -0.352 0.000 1.083 1088 L CA 1.974 56.606 54.840 -0.347 0.000 0.752 1088 L CB -0.880 40.938 42.059 -0.401 0.000 0.899 1088 L HN 0.302 nan 8.230 nan 0.000 0.433 1089 E N -0.634 119.394 120.200 -0.287 0.000 2.085 1089 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 1089 E C 2.045 178.513 176.600 -0.219 0.000 0.994 1089 E CA 1.534 57.788 56.400 -0.242 0.000 0.801 1089 E CB -0.025 29.563 29.700 -0.186 0.000 0.743 1089 E HN 0.624 nan 8.360 nan 0.000 0.453 1090 E N 0.248 120.318 120.200 -0.217 0.000 2.072 1090 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 1090 E C 2.344 178.819 176.600 -0.208 0.000 0.985 1090 E CA 1.384 57.669 56.400 -0.190 0.000 0.801 1090 E CB -0.207 29.382 29.700 -0.184 0.000 0.750 1090 E HN 0.516 nan 8.360 nan 0.000 0.452 1091 I N -1.242 119.154 120.570 -0.289 0.000 2.353 1091 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 1091 I C 2.101 178.096 176.117 -0.204 0.000 1.119 1091 I CA 1.138 62.250 61.300 -0.313 0.000 1.417 1091 I CB -0.463 37.168 38.000 -0.615 0.000 1.078 1091 I HN -0.000 nan 8.210 nan 0.000 0.421 1092 Q N 1.531 121.178 119.800 -0.256 0.000 2.197 1092 Q HA -0.201 4.138 4.340 -0.000 0.000 0.207 1092 Q C 2.464 178.358 176.000 -0.178 0.000 0.984 1092 Q CA 2.077 57.715 55.803 -0.276 0.000 0.869 1092 Q CB -0.287 28.221 28.738 -0.384 0.000 0.906 1092 Q HN 0.767 nan 8.270 nan 0.000 0.426 1093 A N 0.707 123.441 122.820 -0.142 0.000 2.015 1093 A HA -0.152 4.167 4.320 -0.000 0.000 0.219 1093 A C 1.763 179.323 177.584 -0.041 0.000 1.163 1093 A CA 1.171 53.156 52.037 -0.088 0.000 0.646 1093 A CB -0.102 18.848 19.000 -0.085 0.000 0.806 1093 A HN 0.228 nan 8.150 nan 0.000 0.448 1094 R N -2.052 118.431 120.500 -0.028 0.000 2.335 1094 R HA 0.164 4.504 4.340 -0.000 0.000 0.210 1094 R C -0.413 175.931 176.300 0.074 0.000 0.892 1094 R CA 0.224 56.338 56.100 0.024 0.000 1.048 1094 R CB 0.280 30.598 30.300 0.031 0.000 1.067 1094 R HN 0.400 nan 8.270 nan 0.000 0.524 1095 C N 1.680 121.027 119.300 0.080 0.000 2.376 1095 C HA 0.260 4.720 4.460 -0.000 0.000 0.341 1095 C C 1.391 176.486 174.990 0.175 0.000 1.106 1095 C CA -0.714 58.403 59.018 0.165 0.000 1.631 1095 C CB -0.114 27.771 27.740 0.242 0.000 1.649 1095 C HN 0.428 nan 8.230 nan 0.000 0.456 1096 S N 0.101 115.901 115.700 0.167 0.000 2.512 1096 S HA 0.049 4.518 4.470 -0.000 0.000 0.216 1096 S C 0.524 175.302 174.600 0.296 0.000 1.006 1096 S CA 0.049 58.359 58.200 0.184 0.000 0.915 1096 S CB -0.107 63.145 63.200 0.086 0.000 0.824 1096 S HN 0.771 nan 8.310 nan 0.000 0.497 1097 Q N 2.599 122.543 119.800 0.239 0.000 2.348 1097 Q HA 0.169 4.509 4.340 -0.000 0.000 0.251 1097 Q C -0.615 175.475 176.000 0.150 0.000 1.113 1097 Q CA -0.278 55.627 55.803 0.169 0.000 0.902 1097 Q CB 0.392 29.192 28.738 0.103 0.000 1.333 1097 Q HN 0.082 nan 8.270 nan 0.000 0.457 1098 K N 4.590 125.051 120.400 0.102 0.000 2.412 1098 K HA 0.136 4.456 4.320 -0.000 0.000 0.281 1098 K C -0.603 175.888 176.600 -0.181 0.000 1.027 1098 K CA 0.096 56.267 56.287 -0.193 0.000 0.989 1098 K CB 0.368 32.798 32.500 -0.115 0.000 0.935 1098 K HN 0.606 nan 8.250 nan 0.000 0.475 1099 I N 3.168 123.568 120.570 -0.282 0.000 2.533 1099 I HA 0.085 4.254 4.170 -0.000 0.000 0.290 1099 I C 0.019 176.008 176.117 -0.213 0.000 1.056 1099 I CA -0.978 60.213 61.300 -0.182 0.000 1.057 1099 I CB 1.770 39.697 38.000 -0.122 0.000 1.240 1099 I HN 0.542 nan 8.210 nan 0.000 0.423 1100 D N 3.785 124.098 120.400 -0.146 0.000 2.451 1100 D HA -0.045 4.595 4.640 -0.000 0.000 0.254 1100 D C 1.334 177.558 176.300 -0.128 0.000 1.204 1100 D CA 0.363 54.288 54.000 -0.125 0.000 0.896 1100 D CB 1.054 41.806 40.800 -0.079 0.000 1.136 1100 D HN 0.625 nan 8.370 nan 0.000 0.499 1101 S N 2.899 118.518 115.700 -0.135 0.000 2.474 1101 S HA -0.135 4.335 4.470 -0.000 0.000 0.235 1101 S C 1.857 176.381 174.600 -0.127 0.000 0.997 1101 S CA 0.676 58.782 58.200 -0.156 0.000 0.949 1101 S CB 0.056 63.197 63.200 -0.099 0.000 0.766 1101 S HN 0.478 nan 8.310 nan 0.000 0.517 1102 A N 1.778 124.595 122.820 -0.005 0.000 2.015 1102 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 1102 A C 2.127 179.723 177.584 0.020 0.000 1.163 1102 A CA 1.253 53.339 52.037 0.081 0.000 0.646 1102 A CB -0.547 18.469 19.000 0.027 0.000 0.806 1102 A HN 0.667 nan 8.150 nan 0.000 0.448 1103 E N -0.262 119.913 120.200 -0.041 0.000 2.153 1103 E HA -0.137 4.212 4.350 -0.000 0.000 0.194 1103 E C 1.764 178.345 176.600 -0.030 0.000 0.988 1103 E CA 1.021 57.407 56.400 -0.025 0.000 0.811 1103 E CB -0.256 29.422 29.700 -0.037 0.000 0.746 1103 E HN 0.716 nan 8.360 nan 0.000 0.466 1104 I N 0.342 120.814 120.570 -0.164 0.000 2.142 1104 I HA -0.289 3.880 4.170 -0.000 0.000 0.240 1104 I C 2.042 178.101 176.117 -0.097 0.000 1.078 1104 I CA 1.219 62.385 61.300 -0.223 0.000 1.343 1104 I CB -0.316 37.419 38.000 -0.443 0.000 1.046 1104 I HN 0.112 nan 8.210 nan 0.000 0.405 1105 Y N 0.522 120.865 120.300 0.072 0.000 2.224 1105 Y HA -0.283 4.267 4.550 -0.000 0.000 0.289 1105 Y C 2.676 178.644 175.900 0.113 0.000 1.146 1105 Y CA 1.220 59.375 58.100 0.091 0.000 1.182 1105 Y CB -0.973 37.508 38.460 0.034 0.000 0.983 1105 Y HN 0.205 nan 8.280 nan 0.000 0.524 1106 Q N -0.533 119.383 119.800 0.194 0.000 2.084 1106 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 1106 Q C 2.310 178.419 176.000 0.182 0.000 0.978 1106 Q CA 1.847 57.731 55.803 0.135 0.000 0.844 1106 Q CB -0.692 28.078 28.738 0.053 0.000 0.898 1106 Q HN 0.595 nan 8.270 nan 0.000 0.426 1107 H N -0.177 118.942 119.070 0.082 0.000 2.289 1107 H HA -0.141 4.415 4.556 -0.000 0.000 0.296 1107 H C 1.842 177.233 175.328 0.106 0.000 1.091 1107 H CA 2.046 58.139 56.048 0.075 0.000 1.274 1107 H CB -0.094 29.692 29.762 0.040 0.000 1.364 1107 H HN 0.328 nan 8.280 nan 0.000 0.490 1108 L N -0.630 120.743 121.223 0.251 0.000 2.072 1108 L HA -0.187 4.153 4.340 -0.000 0.000 0.205 1108 L C 2.825 179.780 176.870 0.141 0.000 1.079 1108 L CA 0.878 55.833 54.840 0.191 0.000 0.752 1108 L CB -0.640 41.558 42.059 0.232 0.000 0.906 1108 L HN 0.418 nan 8.230 nan 0.000 0.436 1109 W N 1.794 123.082 121.300 -0.021 0.000 2.325 1109 W HA -0.266 4.394 4.660 -0.000 0.000 0.299 1109 W C 1.836 178.297 176.519 -0.097 0.000 1.215 1109 W CA 1.984 59.240 57.345 -0.148 0.000 1.244 1109 W CB -0.132 29.193 29.460 -0.224 0.000 1.140 1109 W HN 0.301 nan 8.180 nan 0.000 0.523 1110 D N -0.199 120.279 120.400 0.129 0.000 2.219 1110 D HA -0.122 4.518 4.640 -0.000 0.000 0.205 1110 D C 1.868 178.123 176.300 -0.075 0.000 0.970 1110 D CA 1.079 55.090 54.000 0.018 0.000 0.851 1110 D CB -0.256 40.535 40.800 -0.015 0.000 0.943 1110 D HN 0.160 nan 8.370 nan 0.000 0.488 1111 R N 0.573 121.015 120.500 -0.096 0.000 2.356 1111 R HA 0.106 4.445 4.340 -0.000 0.000 0.234 1111 R C 0.294 176.491 176.300 -0.173 0.000 0.929 1111 R CA 0.013 56.048 56.100 -0.108 0.000 1.084 1111 R CB 0.168 30.424 30.300 -0.073 0.000 1.105 1111 R HN 0.056 nan 8.270 nan 0.000 0.515 1112 Q N -0.732 118.924 119.800 -0.240 0.000 2.374 1112 Q HA -0.155 4.185 4.340 -0.000 0.000 0.218 1112 Q C -0.088 175.686 176.000 -0.376 0.000 0.691 1112 Q CA 1.039 56.547 55.803 -0.491 0.000 1.340 1112 Q CB -2.077 26.009 28.738 -1.087 0.000 1.498 1112 Q HN 0.460 nan 8.270 nan 0.000 0.739 1113 I N 2.592 123.082 120.570 -0.134 0.000 2.256 1113 I HA 0.091 4.260 4.170 -0.000 0.000 0.294 1113 I C 0.074 176.172 176.117 -0.031 0.000 1.127 1113 I CA -0.431 60.788 61.300 -0.135 0.000 1.247 1113 I CB 0.106 38.062 38.000 -0.073 0.000 1.460 1113 I HN -0.073 nan 8.210 nan 0.000 0.511 1114 H N 6.483 125.288 119.070 -0.442 0.000 2.820 1114 H HA 0.414 4.970 4.556 -0.000 0.000 0.278 1114 H C -0.223 175.017 175.328 -0.145 0.000 1.142 1114 H CA -0.475 55.322 56.048 -0.419 0.000 1.346 1114 H CB 0.448 29.723 29.762 -0.812 0.000 1.438 1114 H HN 0.427 nan 8.280 nan 0.000 0.473 1115 L N 2.862 124.184 121.223 0.165 0.000 2.265 1115 L HA 0.374 4.714 4.340 -0.000 0.000 0.288 1115 L C 1.375 178.350 176.870 0.175 0.000 1.058 1115 L CA -0.607 54.293 54.840 0.100 0.000 0.809 1115 L CB 1.191 43.342 42.059 0.153 0.000 1.179 1115 L HN 0.647 nan 8.230 nan 0.000 0.429 1116 G N 1.508 110.414 108.800 0.175 0.000 2.588 1116 G HA2 0.117 4.077 3.960 -0.000 0.000 0.278 1116 G HA3 0.117 4.077 3.960 -0.000 0.000 0.278 1116 G C 0.698 175.661 174.900 0.106 0.000 1.307 1116 G CA -0.318 44.871 45.100 0.150 0.000 1.016 1116 G HN 0.811 nan 8.290 nan 0.000 0.503 1117 Q N -0.901 118.921 119.800 0.036 0.000 2.167 1117 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 1117 Q C 2.299 178.277 176.000 -0.036 0.000 0.970 1117 Q CA 1.927 57.702 55.803 -0.047 0.000 0.855 1117 Q CB -0.411 28.278 28.738 -0.081 0.000 0.911 1117 Q HN 0.520 nan 8.270 nan 0.000 0.438 1118 S N -0.195 115.533 115.700 0.047 0.000 2.447 1118 S HA -0.050 4.420 4.470 -0.000 0.000 0.233 1118 S C 1.273 175.888 174.600 0.026 0.000 1.006 1118 S CA 0.379 58.566 58.200 -0.022 0.000 0.957 1118 S CB -0.352 62.869 63.200 0.035 0.000 0.773 1118 S HN 0.393 nan 8.310 nan 0.000 0.507 1119 F N 1.455 121.490 119.950 0.142 0.000 2.765 1119 F HA 0.411 4.938 4.527 -0.000 0.000 0.302 1119 F C 1.332 177.281 175.800 0.248 0.000 1.111 1119 F CA -0.280 57.866 58.000 0.244 0.000 1.359 1119 F CB 0.178 39.320 39.000 0.237 0.000 1.097 1119 F HN -0.037 nan 8.300 nan 0.000 0.577 1120 R N -0.670 119.948 120.500 0.197 0.000 3.436 1120 R HA 0.069 4.409 4.340 -0.000 0.000 0.247 1120 R C 0.104 176.490 176.300 0.144 0.000 1.434 1120 R CA -0.230 55.879 56.100 0.016 0.000 1.543 1120 R CB -0.351 29.666 30.300 -0.472 0.000 1.289 1120 R HN 0.240 nan 8.270 nan 0.000 0.664 1121 W N 0.838 122.169 121.300 0.051 0.000 2.494 1121 W HA 0.104 4.764 4.660 -0.000 0.000 0.286 1121 W C 0.537 177.067 176.519 0.017 0.000 1.218 1121 W CA -0.088 57.245 57.345 -0.020 0.000 1.313 1121 W CB 0.102 29.519 29.460 -0.071 0.000 1.105 1121 W HN 0.198 nan 8.180 nan 0.000 0.561 1122 I N 2.308 123.090 120.570 0.354 0.000 2.752 1122 I HA -0.129 4.041 4.170 -0.000 0.000 0.286 1122 I C 1.573 177.777 176.117 0.146 0.000 1.180 1122 I CA 0.671 62.082 61.300 0.186 0.000 1.404 1122 I CB 0.741 38.788 38.000 0.079 0.000 1.389 1122 I HN 0.011 nan 8.210 nan 0.000 0.549 1123 E N 5.344 125.562 120.200 0.030 0.000 2.256 1123 E HA 0.121 4.470 4.350 -0.000 0.000 0.198 1123 E C -0.037 176.523 176.600 -0.067 0.000 0.908 1123 E CA 0.625 57.017 56.400 -0.014 0.000 0.915 1123 E CB 0.582 30.244 29.700 -0.062 0.000 0.890 1123 E HN 0.674 nan 8.360 nan 0.000 0.484 1124 Q N -0.255 119.480 119.800 -0.109 0.000 2.416 1124 Q HA 0.579 4.919 4.340 -0.000 0.000 0.281 1124 Q C -1.751 174.063 176.000 -0.310 0.000 1.067 1124 Q CA -1.065 54.567 55.803 -0.285 0.000 0.809 1124 Q CB 3.231 31.765 28.738 -0.341 0.000 1.418 1124 Q HN -0.027 nan 8.270 nan 0.000 0.411 1125 V N 0.962 120.554 119.914 -0.536 0.000 2.638 1125 V HA 0.493 4.613 4.120 -0.000 0.000 0.306 1125 V C -1.239 174.581 176.094 -0.458 0.000 1.052 1125 V CA -0.765 61.359 62.300 -0.293 0.000 0.885 1125 V CB 1.741 33.456 31.823 -0.180 0.000 0.999 1125 V HN 0.666 nan 8.190 nan 0.000 0.424 1126 W N 4.961 126.321 121.300 0.100 0.000 2.411 1126 W HA 0.582 5.242 4.660 -0.001 0.000 0.317 1126 W C -0.785 175.787 176.519 0.088 0.000 1.030 1126 W CA -0.817 56.583 57.345 0.093 0.000 1.239 1126 W CB 2.097 31.623 29.460 0.110 0.000 1.304 1126 W HN 0.390 nan 8.180 nan 0.000 0.437 1127 L N 2.848 124.201 121.223 0.217 0.000 2.334 1127 L HA 0.714 5.054 4.340 -0.000 0.000 0.277 1127 L C 0.620 177.588 176.870 0.162 0.000 1.075 1127 L CA 0.508 55.437 54.840 0.150 0.000 0.804 1127 L CB 1.062 43.166 42.059 0.075 0.000 1.174 1127 L HN 0.488 nan 8.230 nan 0.000 0.438 1128 G N 1.966 110.851 108.800 0.143 0.000 3.257 1128 G HA2 0.405 4.365 3.960 -0.000 0.000 0.205 1128 G HA3 0.405 4.365 3.960 -0.000 0.000 0.205 1128 G C -1.107 173.849 174.900 0.094 0.000 1.234 1128 G CA -0.495 44.679 45.100 0.124 0.000 0.918 1128 G HN 0.509 nan 8.290 nan 0.000 0.602 1129 E N 0.425 120.676 120.200 0.085 0.000 1.986 1129 E HA 0.433 4.782 4.350 -0.000 0.000 0.264 1129 E C 0.626 177.265 176.600 0.065 0.000 1.023 1129 E CA 0.269 56.710 56.400 0.067 0.000 0.834 1129 E CB 0.706 30.439 29.700 0.055 0.000 1.111 1129 E HN 1.023 nan 8.360 nan 0.000 0.417 1130 G N 3.504 112.345 108.800 0.069 0.000 2.153 1130 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.252 1130 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.252 1130 G C -0.057 174.877 174.900 0.058 0.000 0.994 1130 G CA 0.710 45.850 45.100 0.067 0.000 0.698 1130 G HN 0.572 nan 8.290 nan 0.000 0.521 1131 E N -1.607 118.634 120.200 0.069 0.000 2.390 1131 E HA 0.738 5.088 4.350 -0.000 0.000 0.277 1131 E C -1.259 175.401 176.600 0.100 0.000 0.939 1131 E CA -1.165 55.259 56.400 0.040 0.000 0.769 1131 E CB 2.530 32.278 29.700 0.080 0.000 1.251 1131 E HN 0.440 nan 8.360 nan 0.000 0.450 1132 V N 1.629 121.593 119.914 0.084 0.000 2.971 1132 V HA 0.453 4.573 4.120 -0.000 0.000 0.309 1132 V C -1.293 174.990 176.094 0.315 0.000 1.130 1132 V CA -0.898 61.506 62.300 0.175 0.000 0.964 1132 V CB 1.923 33.801 31.823 0.092 0.000 1.029 1132 V HN 0.710 nan 8.190 nan 0.000 0.427 1133 L N 4.114 125.576 121.223 0.399 0.000 2.356 1133 L HA 0.838 5.178 4.340 -0.000 0.000 0.277 1133 L C -0.795 176.387 176.870 0.520 0.000 0.996 1133 L CA 0.229 55.369 54.840 0.499 0.000 0.822 1133 L CB 1.308 43.650 42.059 0.472 0.000 1.256 1133 L HN 0.830 nan 8.230 nan 0.000 0.413 1134 C N 3.672 123.237 119.300 0.443 0.000 2.498 1134 C HA 0.650 5.110 4.460 -0.000 0.000 0.316 1134 C C -0.342 174.800 174.990 0.254 0.000 1.209 1134 C CA -0.816 58.392 59.018 0.317 0.000 1.518 1134 C CB 1.460 29.278 27.740 0.130 0.000 2.147 1134 C HN 0.842 nan 8.230 nan 0.000 0.483 1135 Q N 2.802 122.650 119.800 0.080 0.000 2.243 1135 Q HA 0.777 5.117 4.340 -0.000 0.000 0.252 1135 Q C -1.190 174.654 176.000 -0.260 0.000 0.909 1135 Q CA -0.151 55.355 55.803 -0.494 0.000 0.922 1135 Q CB 0.963 29.200 28.738 -0.835 0.000 1.215 1135 Q HN 0.775 nan 8.270 nan 0.000 0.427 1136 M N 2.512 121.940 119.600 -0.287 0.000 2.464 1136 M HA 0.511 4.990 4.480 -0.000 0.000 0.308 1136 M C -1.017 175.254 176.300 -0.049 0.000 1.127 1136 M CA -0.616 54.658 55.300 -0.044 0.000 0.913 1136 M CB 2.653 35.318 32.600 0.108 0.000 1.689 1136 M HN 0.549 nan 8.290 nan 0.000 0.445 1137 K N 1.559 121.935 120.400 -0.041 0.000 2.378 1137 K HA 0.465 4.785 4.320 -0.000 0.000 0.252 1137 K C -1.101 175.217 176.600 -0.471 0.000 0.931 1137 K CA -0.887 55.295 56.287 -0.176 0.000 0.794 1137 K CB 3.066 35.452 32.500 -0.190 0.000 1.181 1137 K HN 0.567 nan 8.250 nan 0.000 0.425 1138 V N 4.509 124.031 119.914 -0.654 0.000 2.509 1138 V HA 0.058 4.178 4.120 -0.000 0.000 0.297 1138 V C -2.275 173.287 176.094 -0.887 0.000 1.014 1138 V CA -0.947 60.595 62.300 -1.263 0.000 1.127 1138 V CB -0.020 31.356 31.823 -0.744 0.000 0.925 1138 V HN 0.559 nan 8.190 nan 0.000 0.480 1139 P HA 0.197 nan 4.420 nan 0.000 0.269 1139 P C 0.428 177.474 177.300 -0.423 0.000 1.209 1139 P CA -0.180 62.557 63.100 -0.605 0.000 0.776 1139 P CB 0.436 31.784 31.700 -0.586 0.000 0.876 1140 K N 0.657 120.888 120.400 -0.281 0.000 2.152 1140 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 1140 K C 1.675 178.176 176.600 -0.167 0.000 1.048 1140 K CA 1.975 58.143 56.287 -0.197 0.000 0.933 1140 K CB -0.771 31.643 32.500 -0.144 0.000 0.721 1140 K HN 0.625 nan 8.250 nan 0.000 0.447 1141 T N 0.118 114.573 114.554 -0.166 0.000 2.881 1141 T HA -0.064 4.285 4.350 -0.000 0.000 0.270 1141 T C 1.073 175.707 174.700 -0.109 0.000 1.068 1141 T CA 0.706 62.741 62.100 -0.108 0.000 1.131 1141 T CB -0.365 68.460 68.868 -0.073 0.000 0.871 1141 T HN 0.028 nan 8.240 nan 0.000 0.479 1142 I N 1.434 121.883 120.570 -0.202 0.000 2.331 1142 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 1142 I C 0.794 176.809 176.117 -0.170 0.000 0.998 1142 I CA -0.617 60.557 61.300 -0.210 0.000 1.267 1142 I CB 1.690 39.431 38.000 -0.432 0.000 1.386 1142 I HN 0.037 nan 8.210 nan 0.000 0.476 1143 L N 4.228 125.407 121.223 -0.073 0.000 2.347 1143 L HA 0.233 4.572 4.340 -0.000 0.000 0.196 1143 L C 1.107 177.973 176.870 -0.007 0.000 1.072 1143 L CA 0.363 55.175 54.840 -0.046 0.000 0.817 1143 L CB -0.133 41.916 42.059 -0.017 0.000 1.029 1143 L HN 0.553 nan 8.230 nan 0.000 0.478 1144 N N 0.716 119.449 118.700 0.056 0.000 3.234 1144 N HA 0.054 4.794 4.740 -0.000 0.000 0.272 1144 N C 0.844 176.485 175.510 0.219 0.000 1.254 1144 N CA 0.178 53.292 53.050 0.106 0.000 1.087 1144 N CB 0.731 39.276 38.487 0.098 0.000 1.356 1144 N HN 0.221 nan 8.380 nan 0.000 0.511 1145 T N -3.234 111.417 114.554 0.161 0.000 3.067 1145 T HA -0.094 4.255 4.350 -0.000 0.000 0.261 1145 T C 1.742 176.597 174.700 0.258 0.000 1.110 1145 T CA 1.079 63.320 62.100 0.235 0.000 1.113 1145 T CB -0.222 68.732 68.868 0.142 0.000 0.917 1145 T HN 0.311 nan 8.240 nan 0.000 0.499 1146 T N -0.640 114.013 114.554 0.164 0.000 2.995 1146 T HA 0.125 4.475 4.350 -0.000 0.000 0.269 1146 T C 1.812 176.563 174.700 0.084 0.000 1.091 1146 T CA 0.672 62.845 62.100 0.121 0.000 1.128 1146 T CB -0.312 68.602 68.868 0.076 0.000 0.891 1146 T HN 0.237 nan 8.240 nan 0.000 0.492 1147 K N 0.072 120.499 120.400 0.045 0.000 2.432 1147 K HA 0.223 4.543 4.320 -0.000 0.000 0.196 1147 K C -0.405 176.000 176.600 -0.325 0.000 1.038 1147 K CA 0.138 56.333 56.287 -0.154 0.000 0.986 1147 K CB -0.221 32.128 32.500 -0.251 0.000 0.782 1147 K HN 0.525 nan 8.250 nan 0.000 0.485 1148 Y N -0.149 120.105 120.300 -0.076 0.000 2.403 1148 Y HA 0.136 4.685 4.550 -0.000 0.000 0.323 1148 Y C 1.362 177.274 175.900 0.019 0.000 1.226 1148 Y CA -0.708 57.375 58.100 -0.028 0.000 1.235 1148 Y CB 1.385 39.836 38.460 -0.014 0.000 1.248 1148 Y HN -0.145 nan 8.280 nan 0.000 0.489 1149 Q N 0.719 120.587 119.800 0.112 0.000 1.994 1149 Q HA 0.107 4.447 4.340 -0.000 0.000 0.198 1149 Q C -0.768 175.186 176.000 -0.075 0.000 0.976 1149 Q CA 1.092 56.793 55.803 -0.171 0.000 0.828 1149 Q CB 0.125 28.369 28.738 -0.823 0.000 0.894 1149 Q HN 0.438 nan 8.270 nan 0.000 0.432 1150 L N 0.343 121.502 121.223 -0.106 0.000 2.541 1150 L HA 0.249 4.589 4.340 -0.000 0.000 0.266 1150 L C -1.319 175.464 176.870 -0.145 0.000 0.966 1150 L CA -0.421 54.384 54.840 -0.058 0.000 0.871 1150 L CB 1.593 43.614 42.059 -0.063 0.000 1.232 1150 L HN 0.275 nan 8.230 nan 0.000 0.408 1151 H N 5.615 124.482 119.070 -0.339 0.000 2.928 1151 H HA 0.086 4.642 4.556 -0.000 0.000 0.338 1151 H C -1.766 173.191 175.328 -0.619 0.000 1.047 1151 H CA -0.651 54.990 56.048 -0.677 0.000 1.435 1151 H CB 1.503 30.846 29.762 -0.698 0.000 1.428 1151 H HN 0.421 nan 8.280 nan 0.000 0.590 1152 P HA -0.195 nan 4.420 nan 0.000 0.216 1152 P C 1.532 178.548 177.300 -0.474 0.000 1.154 1152 P CA 2.690 65.475 63.100 -0.526 0.000 0.865 1152 P CB -0.047 31.347 31.700 -0.510 0.000 0.789 1153 T N -2.896 111.345 114.554 -0.522 0.000 2.833 1153 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 1153 T C 1.715 175.933 174.700 -0.804 0.000 1.054 1153 T CA 0.940 62.600 62.100 -0.734 0.000 1.135 1153 T CB -1.154 67.295 68.868 -0.697 0.000 0.869 1153 T HN -0.043 nan 8.240 nan 0.000 0.466 1154 L N 1.478 122.074 121.223 -1.045 0.000 2.044 1154 L HA 0.138 4.477 4.340 -0.000 0.000 0.205 1154 L C 2.608 179.043 176.870 -0.725 0.000 1.075 1154 L CA 1.275 55.294 54.840 -1.367 0.000 0.747 1154 L CB -0.825 40.389 42.059 -1.408 0.000 0.903 1154 L HN 0.164 nan 8.230 nan 0.000 0.435 1155 V N 0.158 119.745 119.914 -0.544 0.000 2.324 1155 V HA -0.344 3.775 4.120 -0.000 0.000 0.250 1155 V C 2.367 177.991 176.094 -0.783 0.000 1.060 1155 V CA 2.135 64.124 62.300 -0.518 0.000 1.042 1155 V CB -0.937 30.635 31.823 -0.419 0.000 0.650 1155 V HN 0.568 nan 8.190 nan 0.000 0.450 1156 D N -0.105 119.995 120.400 -0.500 0.000 2.117 1156 D HA -0.143 4.496 4.640 -0.000 0.000 0.197 1156 D C 2.306 178.533 176.300 -0.121 0.000 0.987 1156 D CA 1.581 55.441 54.000 -0.233 0.000 0.829 1156 D CB -0.099 40.823 40.800 0.203 0.000 0.961 1156 D HN 0.360 nan 8.370 nan 0.000 0.460 1157 S N -0.906 114.696 115.700 -0.164 0.000 2.374 1157 S HA -0.227 4.243 4.470 -0.000 0.000 0.227 1157 S C 2.294 176.840 174.600 -0.090 0.000 1.037 1157 S CA 1.143 59.300 58.200 -0.071 0.000 1.024 1157 S CB -0.610 62.492 63.200 -0.164 0.000 0.861 1157 S HN 0.491 nan 8.310 nan 0.000 0.456 1158 C N 0.993 120.166 119.300 -0.212 0.000 2.413 1158 C HA -0.084 4.376 4.460 -0.000 0.000 0.276 1158 C C 2.298 177.292 174.990 0.007 0.000 1.248 1158 C CA 0.442 59.386 59.018 -0.124 0.000 1.742 1158 C CB -1.682 25.962 27.740 -0.161 0.000 2.017 1158 C HN 0.528 nan 8.230 nan 0.000 0.481 1159 F N 1.062 120.958 119.950 -0.091 0.000 2.259 1159 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 1159 F C 2.482 178.215 175.800 -0.113 0.000 1.088 1159 F CA 0.895 58.781 58.000 -0.191 0.000 1.358 1159 F CB -1.564 37.419 39.000 -0.028 0.000 1.040 1159 F HN 0.373 nan 8.300 nan 0.000 0.505 1160 Q N 0.068 119.959 119.800 0.152 0.000 2.291 1160 Q HA -0.158 4.181 4.340 -0.000 0.000 0.206 1160 Q C 2.337 178.326 176.000 -0.018 0.000 0.976 1160 Q CA 1.626 57.483 55.803 0.090 0.000 0.875 1160 Q CB -0.401 28.407 28.738 0.117 0.000 0.927 1160 Q HN 0.489 nan 8.270 nan 0.000 0.450 1161 S N 1.036 116.720 115.700 -0.027 0.000 2.419 1161 S HA -0.171 4.299 4.470 -0.000 0.000 0.233 1161 S C 1.978 176.512 174.600 -0.109 0.000 1.016 1161 S CA 1.141 59.307 58.200 -0.056 0.000 0.974 1161 S CB -0.633 62.557 63.200 -0.016 0.000 0.786 1161 S HN 0.582 nan 8.310 nan 0.000 0.492 1162 I N -1.006 119.468 120.570 -0.160 0.000 2.830 1162 I HA 0.120 4.290 4.170 -0.000 0.000 0.263 1162 I C 1.978 177.843 176.117 -0.421 0.000 1.230 1162 I CA 0.880 61.999 61.300 -0.302 0.000 1.480 1162 I CB -0.481 37.298 38.000 -0.368 0.000 1.095 1162 I HN 0.158 nan 8.210 nan 0.000 0.455 1163 I N 1.950 122.351 120.570 -0.281 0.000 2.361 1163 I HA -0.223 3.946 4.170 -0.000 0.000 0.251 1163 I C 2.826 178.741 176.117 -0.336 0.000 1.133 1163 I CA 1.371 62.477 61.300 -0.324 0.000 1.413 1163 I CB -0.441 37.426 38.000 -0.222 0.000 1.073 1163 I HN 0.365 nan 8.210 nan 0.000 0.424 1164 A N 0.259 122.938 122.820 -0.233 0.000 2.070 1164 A HA -0.113 4.206 4.320 -0.000 0.000 0.220 1164 A C 2.168 179.666 177.584 -0.143 0.000 1.159 1164 A CA 1.316 53.253 52.037 -0.167 0.000 0.656 1164 A CB -0.674 18.263 19.000 -0.105 0.000 0.800 1164 A HN 0.459 nan 8.150 nan 0.000 0.453 1165 L N -0.607 120.499 121.223 -0.196 0.000 2.567 1165 L HA 0.038 4.378 4.340 -0.000 0.000 0.225 1165 L C 0.989 177.768 176.870 -0.152 0.000 1.119 1165 L CA 0.367 55.129 54.840 -0.130 0.000 0.871 1165 L CB 0.498 42.519 42.059 -0.062 0.000 1.036 1165 L HN 0.352 nan 8.230 nan 0.000 0.459 1166 V N -5.095 114.667 119.914 -0.253 0.000 3.111 1166 V HA 0.171 4.291 4.120 -0.000 0.000 0.343 1166 V C 1.372 177.409 176.094 -0.096 0.000 1.417 1166 V CA -0.231 61.978 62.300 -0.151 0.000 1.142 1166 V CB -0.062 31.630 31.823 -0.218 0.000 1.114 1166 V HN 0.173 nan 8.190 nan 0.000 0.520 1167 L N 1.294 122.439 121.223 -0.129 0.000 2.353 1167 L HA -0.025 4.315 4.340 -0.000 0.000 0.220 1167 L C 1.232 178.140 176.870 0.064 0.000 1.133 1167 L CA 0.957 55.759 54.840 -0.064 0.000 0.798 1167 L CB -0.572 41.451 42.059 -0.060 0.000 0.922 1167 L HN 0.647 nan 8.230 nan 0.000 0.445 1168 D N 1.561 121.998 120.400 0.061 0.000 2.533 1168 D HA -0.040 4.600 4.640 -0.000 0.000 0.236 1168 D C 0.069 176.432 176.300 0.104 0.000 1.137 1168 D CA 0.215 54.263 54.000 0.079 0.000 0.867 1168 D CB 0.589 41.435 40.800 0.077 0.000 1.170 1168 D HN 0.258 nan 8.370 nan 0.000 0.474 1173 K N 1.020 121.410 120.400 -0.016 0.000 2.458 1173 K HA 0.031 4.351 4.320 -0.000 0.000 0.194 1173 K C 1.203 177.770 176.600 -0.054 0.000 1.024 1173 K CA 0.100 56.357 56.287 -0.049 0.000 1.108 1173 K CB 0.356 32.833 32.500 -0.037 0.000 0.846 1173 K HN 0.394 nan 8.250 nan 0.000 0.518 1174 N N 1.286 119.969 118.700 -0.027 0.000 2.349 1174 N HA -0.061 4.679 4.740 -0.000 0.000 0.180 1174 N C -0.026 175.478 175.510 -0.011 0.000 1.024 1174 N CA 0.728 53.774 53.050 -0.007 0.000 0.869 1174 N CB 0.412 38.907 38.487 0.014 0.000 1.022 1174 N HN 0.035 nan 8.380 nan 0.000 0.433 1175 E N -0.196 119.986 120.200 -0.030 0.000 2.343 1175 E HA 0.313 4.662 4.350 -0.000 0.000 0.269 1175 E C -0.723 175.832 176.600 -0.074 0.000 1.047 1175 E CA -0.059 56.309 56.400 -0.054 0.000 0.874 1175 E CB 1.428 31.076 29.700 -0.085 0.000 1.033 1175 E HN 0.128 nan 8.360 nan 0.000 0.409 1176 T N 1.052 115.556 114.554 -0.085 0.000 2.787 1176 T HA 0.399 4.748 4.350 -0.000 0.000 0.297 1176 T C -1.623 173.019 174.700 -0.097 0.000 1.221 1176 T CA -0.704 61.379 62.100 -0.029 0.000 1.006 1176 T CB 0.458 69.387 68.868 0.102 0.000 1.328 1176 T HN 0.279 nan 8.240 nan 0.000 0.509 1177 F N 2.795 122.825 119.950 0.132 0.000 2.377 1177 F HA 0.409 4.936 4.527 -0.000 0.000 0.360 1177 F C 0.688 176.585 175.800 0.162 0.000 1.147 1177 F CA -0.537 57.545 58.000 0.137 0.000 1.170 1177 F CB 0.677 39.752 39.000 0.125 0.000 1.339 1177 F HN 0.293 nan 8.300 nan 0.000 0.552 1178 V N 2.627 122.699 119.914 0.263 0.000 2.509 1178 V HA 0.523 4.643 4.120 -0.000 0.000 0.284 1178 V C -2.539 173.696 176.094 0.235 0.000 1.047 1178 V CA -2.921 59.517 62.300 0.231 0.000 0.952 1178 V CB 0.855 32.779 31.823 0.169 0.000 0.988 1178 V HN 0.342 nan 8.190 nan 0.000 0.469 1179 P HA 0.068 nan 4.420 nan 0.000 0.261 1179 P C -0.428 177.009 177.300 0.229 0.000 1.183 1179 P CA 0.563 63.692 63.100 0.048 0.000 0.761 1179 P CB 0.229 31.898 31.700 -0.051 0.000 0.785 1180 F N 2.806 122.766 119.950 0.016 0.000 2.537 1180 F HA 0.179 4.705 4.527 -0.000 0.000 0.277 1180 F C 0.598 176.428 175.800 0.050 0.000 1.013 1180 F CA 0.663 58.723 58.000 0.100 0.000 1.332 1180 F CB 0.407 39.422 39.000 0.026 0.000 1.108 1180 F HN 0.324 nan 8.300 nan 0.000 0.679 1181 S N -0.116 115.563 115.700 -0.034 0.000 2.607 1181 S HA 0.706 5.176 4.470 -0.000 0.000 0.273 1181 S C -1.171 173.335 174.600 -0.156 0.000 1.148 1181 S CA -0.668 57.414 58.200 -0.197 0.000 0.833 1181 S CB 2.163 65.308 63.200 -0.091 0.000 1.130 1181 S HN 0.069 nan 8.310 nan 0.000 0.470 1182 I N 1.767 122.275 120.570 -0.103 0.000 2.548 1182 I HA 0.333 4.503 4.170 -0.000 0.000 0.287 1182 I C -0.358 175.802 176.117 0.071 0.000 1.103 1182 I CA -0.685 60.648 61.300 0.055 0.000 1.049 1182 I CB 2.290 40.423 38.000 0.223 0.000 1.232 1182 I HN 0.655 nan 8.210 nan 0.000 0.429 1183 D N 3.600 124.059 120.400 0.099 0.000 2.149 1183 D HA -0.047 4.593 4.640 -0.000 0.000 0.201 1183 D C 0.600 176.969 176.300 0.117 0.000 0.972 1183 D CA 1.418 55.468 54.000 0.083 0.000 0.835 1183 D CB 0.353 41.198 40.800 0.076 0.000 0.966 1183 D HN 0.382 nan 8.370 nan 0.000 0.476 1184 K N -0.511 119.990 120.400 0.169 0.000 2.589 1184 K HA 0.203 4.523 4.320 -0.000 0.000 0.253 1184 K C -2.086 174.667 176.600 0.254 0.000 0.974 1184 K CA -0.498 55.901 56.287 0.186 0.000 0.835 1184 K CB 1.115 33.692 32.500 0.128 0.000 1.272 1184 K HN -0.153 nan 8.250 nan 0.000 0.444 1185 F N 3.328 123.366 119.950 0.148 0.000 2.427 1185 F HA 0.421 4.948 4.527 -0.000 0.000 0.348 1185 F C -0.939 174.920 175.800 0.099 0.000 1.125 1185 F CA -0.292 57.806 58.000 0.164 0.000 0.989 1185 F CB 1.767 40.894 39.000 0.212 0.000 1.165 1185 F HN 0.325 nan 8.300 nan 0.000 0.442 1186 T N 7.268 121.720 114.554 -0.170 0.000 2.791 1186 T HA 0.277 4.627 4.350 -0.000 0.000 0.288 1186 T C -0.959 173.533 174.700 -0.347 0.000 0.999 1186 T CA -0.301 61.672 62.100 -0.212 0.000 0.952 1186 T CB 0.598 69.245 68.868 -0.369 0.000 0.938 1186 T HN 0.466 nan 8.240 nan 0.000 0.444 1187 F N 3.317 123.146 119.950 -0.202 0.000 2.394 1187 F HA 0.465 4.991 4.527 -0.000 0.000 0.340 1187 F C -0.164 175.446 175.800 -0.316 0.000 1.105 1187 F CA -0.357 57.570 58.000 -0.121 0.000 1.124 1187 F CB 0.677 39.751 39.000 0.122 0.000 1.145 1187 F HN 0.610 nan 8.300 nan 0.000 0.505 1188 Y N 2.201 122.069 120.300 -0.719 0.000 2.439 1188 Y HA 0.279 4.829 4.550 -0.000 0.000 0.281 1188 Y C 0.599 176.001 175.900 -0.830 0.000 1.145 1188 Y CA -0.095 57.666 58.100 -0.565 0.000 1.252 1188 Y CB -0.028 38.267 38.460 -0.276 0.000 1.271 1188 Y HN 0.488 nan 8.280 nan 0.000 0.516 1189 N N -0.843 117.420 118.700 -0.728 0.000 2.484 1189 N HA 0.171 4.911 4.740 -0.000 0.000 0.269 1189 N C -1.554 173.857 175.510 -0.164 0.000 1.237 1189 N CA -0.346 52.414 53.050 -0.482 0.000 0.838 1189 N CB 1.791 40.214 38.487 -0.105 0.000 1.593 1189 N HN 0.049 nan 8.380 nan 0.000 0.485 1190 S N 0.302 116.164 115.700 0.269 0.000 2.474 1190 S HA 0.295 4.764 4.470 -0.000 0.000 0.276 1190 S C 0.365 175.084 174.600 0.199 0.000 1.227 1190 S CA -0.526 57.895 58.200 0.369 0.000 1.050 1190 S CB 0.722 64.168 63.200 0.410 0.000 0.939 1190 S HN 0.427 nan 8.310 nan 0.000 0.490 1191 S N 1.034 116.838 115.700 0.173 0.000 2.564 1191 S HA 0.109 4.579 4.470 -0.000 0.000 0.278 1191 S C 0.789 175.466 174.600 0.128 0.000 1.333 1191 S CA -0.459 57.821 58.200 0.134 0.000 1.048 1191 S CB 0.667 63.948 63.200 0.134 0.000 0.900 1191 S HN 0.842 nan 8.310 nan 0.000 0.505 1192 D N 3.467 123.929 120.400 0.103 0.000 2.347 1192 D HA 0.042 4.681 4.640 -0.000 0.000 0.215 1192 D C 0.300 176.649 176.300 0.081 0.000 0.976 1192 D CA 0.535 54.587 54.000 0.087 0.000 0.884 1192 D CB -0.096 40.745 40.800 0.068 0.000 0.915 1192 D HN 0.602 nan 8.370 nan 0.000 0.526 1193 N N 0.040 118.797 118.700 0.095 0.000 2.525 1193 N HA 0.021 4.760 4.740 -0.000 0.000 0.271 1193 N C 0.194 175.739 175.510 0.058 0.000 1.194 1193 N CA -0.246 52.853 53.050 0.081 0.000 0.964 1193 N CB 0.865 39.416 38.487 0.107 0.000 1.126 1193 N HN -0.032 nan 8.380 nan 0.000 0.452 1194 D N 0.943 121.352 120.400 0.015 0.000 2.355 1194 D HA 0.021 4.661 4.640 -0.000 0.000 0.218 1194 D C -0.243 176.027 176.300 -0.050 0.000 1.004 1194 D CA 0.703 54.681 54.000 -0.036 0.000 0.880 1194 D CB 0.265 41.022 40.800 -0.072 0.000 0.911 1194 D HN 0.314 nan 8.370 nan 0.000 0.528 1195 L N 1.089 122.292 121.223 -0.034 0.000 2.376 1195 L HA 0.391 4.731 4.340 -0.000 0.000 0.275 1195 L C -1.276 175.512 176.870 -0.137 0.000 0.987 1195 L CA -0.437 54.331 54.840 -0.119 0.000 0.828 1195 L CB 1.566 43.552 42.059 -0.123 0.000 1.249 1195 L HN -0.276 nan 8.230 nan 0.000 0.409 1196 L N 3.189 124.262 121.223 -0.250 0.000 2.327 1196 L HA 0.566 4.905 4.340 -0.000 0.000 0.258 1196 L C -1.587 174.954 176.870 -0.548 0.000 1.024 1196 L CA -0.573 54.118 54.840 -0.248 0.000 0.825 1196 L CB 2.401 44.418 42.059 -0.070 0.000 1.386 1196 L HN 0.546 nan 8.230 nan 0.000 0.417 1197 W N 0.850 121.886 121.300 -0.440 0.000 2.600 1197 W HA 0.548 5.208 4.660 -0.000 0.000 0.325 1197 W C -0.671 175.502 176.519 -0.576 0.000 1.034 1197 W CA -0.359 56.605 57.345 -0.635 0.000 1.226 1197 W CB 1.758 30.515 29.460 -1.172 0.000 1.379 1197 W HN 0.266 nan 8.180 nan 0.000 0.466 1198 C N 4.841 124.176 119.300 0.059 0.000 2.303 1198 C HA 0.570 5.029 4.460 -0.000 0.000 0.326 1198 C C -0.783 174.433 174.990 0.376 0.000 1.285 1198 C CA -0.653 58.463 59.018 0.164 0.000 1.675 1198 C CB -0.595 27.203 27.740 0.097 0.000 2.289 1198 C HN 0.683 nan 8.230 nan 0.000 0.512 1199 Y N 4.023 124.497 120.300 0.289 0.000 2.331 1199 Y HA 0.547 5.096 4.550 -0.000 0.000 0.334 1199 Y C -0.048 175.960 175.900 0.181 0.000 0.960 1199 Y CA -0.133 58.132 58.100 0.274 0.000 1.130 1199 Y CB 1.445 40.112 38.460 0.345 0.000 1.164 1199 Y HN 0.651 nan 8.280 nan 0.000 0.458 1200 T N 5.981 120.337 114.554 -0.331 0.000 2.840 1200 T HA 0.390 4.740 4.350 -0.000 0.000 0.287 1200 T C -1.325 173.150 174.700 -0.375 0.000 0.991 1200 T CA -0.376 61.557 62.100 -0.278 0.000 0.964 1200 T CB 0.369 69.194 68.868 -0.072 0.000 0.954 1200 T HN 0.636 nan 8.240 nan 0.000 0.438 1201 C N 2.966 122.083 119.300 -0.305 0.000 2.379 1201 C HA 1.013 5.473 4.460 -0.000 0.000 0.323 1201 C C 0.845 175.812 174.990 -0.038 0.000 1.262 1201 C CA -0.482 58.432 59.018 -0.174 0.000 1.581 1201 C CB 0.388 28.020 27.740 -0.180 0.000 2.221 1201 C HN 1.170 nan 8.230 nan 0.000 0.497 1202 G N 1.633 110.431 108.800 -0.004 0.000 2.489 1202 G HA2 0.685 4.644 3.960 -0.000 0.000 0.291 1202 G HA3 0.685 4.644 3.960 -0.000 0.000 0.291 1202 G C -1.285 173.362 174.900 -0.422 0.000 1.487 1202 G CA -0.153 44.862 45.100 -0.141 0.000 0.795 1202 G HN 1.067 nan 8.290 nan 0.000 0.513 1203 S N -0.422 114.727 115.700 -0.918 0.000 2.564 1203 S HA 0.714 5.183 4.470 -0.000 0.000 0.274 1203 S C -0.620 173.303 174.600 -1.128 0.000 1.124 1203 S CA -0.878 56.819 58.200 -0.839 0.000 0.869 1203 S CB 2.333 65.344 63.200 -0.315 0.000 1.105 1203 S HN 0.733 nan 8.310 nan 0.000 0.472 1204 K N 1.667 121.753 120.400 -0.524 0.000 2.382 1204 K HA 0.072 4.392 4.320 -0.000 0.000 0.275 1204 K C 0.194 176.736 176.600 -0.097 0.000 1.009 1204 K CA -0.217 56.009 56.287 -0.103 0.000 0.970 1204 K CB 0.261 32.865 32.500 0.174 0.000 0.934 1204 K HN 0.815 nan 8.250 nan 0.000 0.479 1205 D N 3.402 123.782 120.400 -0.034 0.000 2.382 1205 D HA -0.044 4.595 4.640 -0.000 0.000 0.240 1205 D C 0.153 176.460 176.300 0.011 0.000 1.146 1205 D CA 0.152 54.140 54.000 -0.021 0.000 0.897 1205 D CB 1.013 41.811 40.800 -0.002 0.000 1.197 1205 D HN 0.454 nan 8.370 nan 0.000 0.432 1206 K N 0.870 121.271 120.400 0.002 0.000 2.116 1206 K HA -0.099 4.220 4.320 -0.000 0.000 0.203 1206 K C 2.195 178.807 176.600 0.021 0.000 1.052 1206 K CA 0.754 57.049 56.287 0.013 0.000 0.952 1206 K CB 0.065 32.568 32.500 0.005 0.000 0.729 1206 K HN 0.502 nan 8.250 nan 0.000 0.446 1207 Q N 0.572 120.381 119.800 0.015 0.000 1.967 1207 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 1207 Q C 2.327 178.340 176.000 0.021 0.000 0.985 1207 Q CA 2.258 58.069 55.803 0.014 0.000 0.839 1207 Q CB -0.040 28.702 28.738 0.007 0.000 0.906 1207 Q HN 0.327 nan 8.270 nan 0.000 0.423 1208 S N -1.865 113.851 115.700 0.027 0.000 2.499 1208 S HA 0.208 4.678 4.470 -0.000 0.000 0.225 1208 S C 1.458 176.092 174.600 0.058 0.000 1.050 1208 S CA 0.493 58.712 58.200 0.032 0.000 0.928 1208 S CB 0.757 63.969 63.200 0.020 0.000 0.803 1208 S HN 0.557 nan 8.310 nan 0.000 0.506 1209 G N 1.316 110.166 108.800 0.084 0.000 2.147 1209 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 1209 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 1209 G C 0.326 175.359 174.900 0.222 0.000 1.005 1209 G CA 0.526 45.712 45.100 0.143 0.000 0.713 1209 G HN 0.609 nan 8.290 nan 0.000 0.515 1210 E N -0.692 119.617 120.200 0.182 0.000 2.490 1210 E HA 0.094 4.444 4.350 -0.000 0.000 0.209 1210 E C 0.923 177.712 176.600 0.315 0.000 0.971 1210 E CA 0.447 56.951 56.400 0.173 0.000 0.988 1210 E CB 0.354 30.075 29.700 0.035 0.000 1.029 1210 E HN 0.727 nan 8.360 nan 0.000 0.496 1211 K N 0.610 121.184 120.400 0.290 0.000 2.323 1211 K HA 0.380 4.700 4.320 -0.000 0.000 0.259 1211 K C -1.174 175.575 176.600 0.248 0.000 0.947 1211 K CA -0.638 55.813 56.287 0.274 0.000 0.819 1211 K CB 1.427 33.976 32.500 0.082 0.000 1.109 1211 K HN -0.195 nan 8.250 nan 0.000 0.429 1212 F N 2.918 122.910 119.950 0.070 0.000 2.385 1212 F HA 0.328 4.855 4.527 -0.000 0.000 0.360 1212 F C -0.196 175.617 175.800 0.022 0.000 1.122 1212 F CA -0.628 57.309 58.000 -0.104 0.000 1.090 1212 F CB 1.367 40.078 39.000 -0.481 0.000 1.150 1212 F HN 0.556 nan 8.300 nan 0.000 0.472 1213 K N 4.661 124.927 120.400 -0.222 0.000 2.143 1213 K HA 0.818 5.137 4.320 -0.000 0.000 0.272 1213 K C -1.473 175.093 176.600 -0.057 0.000 1.001 1213 K CA -0.324 55.927 56.287 -0.061 0.000 0.915 1213 K CB 1.288 33.731 32.500 -0.095 0.000 1.047 1213 K HN 0.674 nan 8.250 nan 0.000 0.458 1214 A N 3.235 126.176 122.820 0.203 0.000 2.594 1214 A HA 0.531 4.851 4.320 -0.000 0.000 0.295 1214 A C -1.733 175.956 177.584 0.174 0.000 1.071 1214 A CA -0.910 51.246 52.037 0.199 0.000 0.685 1214 A CB 1.155 20.353 19.000 0.330 0.000 1.285 1214 A HN 0.702 nan 8.150 nan 0.000 0.405 1215 D N 0.988 121.438 120.400 0.084 0.000 2.278 1215 D HA 0.653 5.293 4.640 -0.000 0.000 0.245 1215 D C -0.700 175.621 176.300 0.034 0.000 1.052 1215 D CA 0.257 54.302 54.000 0.074 0.000 0.834 1215 D CB 1.597 42.423 40.800 0.044 0.000 1.194 1215 D HN 0.438 nan 8.370 nan 0.000 0.481 1216 I N 1.326 121.939 120.570 0.071 0.000 2.509 1216 I HA 0.285 4.455 4.170 -0.000 0.000 0.293 1216 I C -0.241 175.944 176.117 0.113 0.000 1.020 1216 I CA -0.732 60.608 61.300 0.068 0.000 1.088 1216 I CB 1.856 39.904 38.000 0.079 0.000 1.267 1216 I HN -0.048 nan 8.210 nan 0.000 0.430 1217 Q N 5.353 125.267 119.800 0.190 0.000 2.310 1217 Q HA 0.568 4.908 4.340 -0.000 0.000 0.270 1217 Q C -1.468 174.755 176.000 0.372 0.000 1.025 1217 Q CA -0.833 55.136 55.803 0.278 0.000 0.772 1217 Q CB 3.295 32.232 28.738 0.331 0.000 1.253 1217 Q HN 0.428 nan 8.270 nan 0.000 0.450 1218 L N 4.852 126.246 121.223 0.285 0.000 2.305 1218 L HA 0.642 4.982 4.340 -0.000 0.000 0.284 1218 L C -1.423 175.627 176.870 0.300 0.000 1.013 1218 L CA -0.291 54.677 54.840 0.213 0.000 0.819 1218 L CB 0.502 42.618 42.059 0.096 0.000 1.227 1218 L HN 0.580 nan 8.230 nan 0.000 0.417 1219 F N 1.342 121.391 119.950 0.167 0.000 2.824 1219 F HA 0.720 5.247 4.527 -0.000 0.000 0.330 1219 F C -0.767 175.164 175.800 0.218 0.000 1.175 1219 F CA -1.120 56.971 58.000 0.151 0.000 0.974 1219 F CB 0.632 39.695 39.000 0.105 0.000 1.430 1219 F HN 0.265 nan 8.300 nan 0.000 0.507 1220 D N -0.130 120.533 120.400 0.438 0.000 2.387 1220 D HA 0.268 4.908 4.640 -0.000 0.000 0.255 1220 D C 0.737 177.288 176.300 0.419 0.000 1.081 1220 D CA -0.281 53.929 54.000 0.351 0.000 0.994 1220 D CB 1.778 42.783 40.800 0.340 0.000 1.127 1220 D HN 0.714 nan 8.370 nan 0.000 0.513 1221 Q N -0.336 119.654 119.800 0.317 0.000 2.152 1221 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 1221 Q C 0.685 176.679 176.000 -0.009 0.000 0.985 1221 Q CA 1.561 57.455 55.803 0.151 0.000 0.863 1221 Q CB -0.136 28.554 28.738 -0.080 0.000 0.904 1221 Q HN 0.493 nan 8.270 nan 0.000 0.422 1222 H N -1.896 117.262 119.070 0.147 0.000 2.526 1222 H HA 0.225 4.781 4.556 -0.000 0.000 0.274 1222 H C 1.112 176.481 175.328 0.069 0.000 0.999 1222 H CA 0.553 56.651 56.048 0.083 0.000 1.157 1222 H CB 0.407 30.203 29.762 0.058 0.000 1.407 1222 H HN 0.420 nan 8.280 nan 0.000 0.568 1223 G N 0.552 109.495 108.800 0.237 0.000 2.184 1223 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.264 1223 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.264 1223 G C 0.225 175.180 174.900 0.091 0.000 0.975 1223 G CA -0.058 45.117 45.100 0.125 0.000 0.642 1223 G HN 0.481 nan 8.290 nan 0.000 0.536 1224 Q N -0.143 119.754 119.800 0.161 0.000 2.286 1224 Q HA 0.456 4.796 4.340 -0.000 0.000 0.267 1224 Q C 0.334 176.393 176.000 0.097 0.000 1.028 1224 Q CA -0.670 55.174 55.803 0.069 0.000 0.901 1224 Q CB 1.124 29.893 28.738 0.052 0.000 1.183 1224 Q HN 0.264 nan 8.270 nan 0.000 0.392 1225 L N 4.293 125.495 121.223 -0.035 0.000 2.513 1225 L HA -0.083 4.257 4.340 -0.000 0.000 0.272 1225 L C 0.527 177.403 176.870 0.010 0.000 1.187 1225 L CA 0.811 55.626 54.840 -0.042 0.000 0.895 1225 L CB 0.882 42.736 42.059 -0.342 0.000 1.147 1225 L HN 0.606 nan 8.230 nan 0.000 0.483 1226 V N 4.382 124.390 119.914 0.157 0.000 2.581 1226 V HA 0.438 4.558 4.120 -0.000 0.000 0.240 1226 V C 0.665 176.893 176.094 0.224 0.000 1.054 1226 V CA 0.970 63.360 62.300 0.150 0.000 1.076 1226 V CB 0.090 32.002 31.823 0.148 0.000 0.748 1226 V HN 0.895 nan 8.190 nan 0.000 0.474 1227 A N 0.099 123.067 122.820 0.246 0.000 2.606 1227 A HA 0.781 5.101 4.320 -0.000 0.000 0.293 1227 A C -1.253 176.376 177.584 0.075 0.000 1.082 1227 A CA -0.496 51.621 52.037 0.133 0.000 0.685 1227 A CB 1.778 20.828 19.000 0.084 0.000 1.284 1227 A HN 0.332 nan 8.150 nan 0.000 0.408 1228 Q N 0.219 119.951 119.800 -0.113 0.000 2.340 1228 Q HA 0.698 5.038 4.340 -0.000 0.000 0.276 1228 Q C -2.111 173.753 176.000 -0.227 0.000 1.048 1228 Q CA -0.855 54.910 55.803 -0.064 0.000 0.832 1228 Q CB 2.203 31.023 28.738 0.137 0.000 1.373 1228 Q HN 0.633 nan 8.270 nan 0.000 0.409 1229 V N 3.803 123.679 119.914 -0.062 0.000 2.350 1229 V HA 0.451 4.571 4.120 -0.000 0.000 0.285 1229 V C -0.539 175.637 176.094 0.137 0.000 1.014 1229 V CA -0.674 61.665 62.300 0.065 0.000 0.831 1229 V CB 1.291 33.261 31.823 0.244 0.000 1.000 1229 V HN 0.712 nan 8.190 nan 0.000 0.433 1230 I N 3.770 124.426 120.570 0.144 0.000 2.354 1230 I HA 0.560 4.730 4.170 -0.000 0.000 0.292 1230 I C 1.089 177.303 176.117 0.161 0.000 0.989 1230 I CA 0.000 61.381 61.300 0.134 0.000 1.188 1230 I CB 0.829 38.890 38.000 0.102 0.000 1.342 1230 I HN 0.899 nan 8.210 nan 0.000 0.457 1231 G N 5.606 114.500 108.800 0.156 0.000 2.212 1231 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.255 1231 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.255 1231 G C -0.076 174.934 174.900 0.184 0.000 1.062 1231 G CA -0.367 44.817 45.100 0.140 0.000 0.815 1231 G HN 0.589 nan 8.290 nan 0.000 0.497 1232 F N 1.006 121.016 119.950 0.100 0.000 2.495 1232 F HA 0.536 5.062 4.527 -0.000 0.000 0.365 1232 F C 0.519 176.384 175.800 0.110 0.000 1.090 1232 F CA 0.061 58.122 58.000 0.101 0.000 1.235 1232 F CB 0.752 39.810 39.000 0.096 0.000 1.119 1232 F HN 0.244 nan 8.300 nan 0.000 0.562 1233 E N 4.690 124.586 120.200 -0.506 0.000 2.218 1233 E HA 0.494 4.843 4.350 -0.000 0.000 0.263 1233 E C -0.722 175.632 176.600 -0.411 0.000 0.879 1233 E CA -0.833 55.416 56.400 -0.252 0.000 0.762 1233 E CB 1.362 31.053 29.700 -0.014 0.000 1.166 1233 E HN 0.875 nan 8.360 nan 0.000 0.415 1234 G N 3.472 112.234 108.800 -0.063 0.000 2.417 1234 G HA2 0.564 4.524 3.960 -0.000 0.000 0.334 1234 G HA3 0.564 4.524 3.960 -0.000 0.000 0.334 1234 G C -0.737 174.386 174.900 0.371 0.000 1.150 1234 G CA -0.593 44.621 45.100 0.191 0.000 0.923 1234 G HN 0.465 nan 8.290 nan 0.000 0.485 1235 R N 0.498 121.192 120.500 0.323 0.000 2.686 1235 R HA 0.301 4.641 4.340 -0.000 0.000 0.286 1235 R C -0.463 175.860 176.300 0.039 0.000 0.969 1235 R CA -0.914 55.301 56.100 0.192 0.000 0.898 1235 R CB 2.583 32.862 30.300 -0.036 0.000 1.183 1235 R HN 0.401 nan 8.270 nan 0.000 0.456 1236 K N 1.755 122.035 120.400 -0.199 0.000 2.382 1236 K HA 0.262 4.582 4.320 -0.000 0.000 0.286 1236 K C -0.821 175.675 176.600 -0.173 0.000 1.062 1236 K CA 0.252 56.288 56.287 -0.418 0.000 1.000 1236 K CB 0.690 32.889 32.500 -0.501 0.000 0.954 1236 K HN 0.612 nan 8.250 nan 0.000 0.470 1237 A N 3.470 126.220 122.820 -0.117 0.000 2.572 1237 A HA 0.311 4.631 4.320 -0.000 0.000 0.295 1237 A C -1.122 176.452 177.584 -0.017 0.000 1.072 1237 A CA -0.923 51.092 52.037 -0.037 0.000 0.691 1237 A CB 1.266 20.279 19.000 0.022 0.000 1.291 1237 A HN 0.635 nan 8.150 nan 0.000 0.404 1238 N N 1.430 120.128 118.700 -0.002 0.000 2.401 1238 N HA 0.297 5.037 4.740 -0.000 0.000 0.255 1238 N C -1.911 173.628 175.510 0.049 0.000 1.110 1238 N CA -1.900 51.162 53.050 0.019 0.000 0.949 1238 N CB 1.135 39.621 38.487 -0.002 0.000 1.110 1238 N HN 0.187 nan 8.380 nan 0.000 0.490 1239 P HA -0.183 nan 4.420 nan 0.000 0.219 1239 P C 0.811 178.182 177.300 0.119 0.000 1.144 1239 P CA 1.306 64.499 63.100 0.155 0.000 0.806 1239 P CB 0.350 32.194 31.700 0.240 0.000 0.771 1240 K N -0.386 120.007 120.400 -0.011 0.000 2.097 1240 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 1240 K C 2.035 178.566 176.600 -0.115 0.000 1.049 1240 K CA 1.557 57.700 56.287 -0.241 0.000 0.933 1240 K CB -0.691 31.596 32.500 -0.354 0.000 0.717 1240 K HN 0.311 nan 8.250 nan 0.000 0.442 1241 I N -0.422 120.122 120.570 -0.043 0.000 2.286 1241 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 1241 I C 1.124 177.251 176.117 0.015 0.000 1.115 1241 I CA 0.788 62.080 61.300 -0.013 0.000 1.392 1241 I CB -0.566 37.440 38.000 0.010 0.000 1.065 1241 I HN -0.091 nan 8.210 nan 0.000 0.418 1242 L N 0.000 121.248 121.223 0.041 0.000 2.949 1242 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1242 L CA 0.000 54.881 54.840 0.068 0.000 0.813 1242 L CB 0.000 42.114 42.059 0.092 0.000 0.961 1242 L HN 0.000 nan 8.230 nan 0.000 0.502