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 3cqg_1_B DATA FIRST_RESID 935 DATA SEQUENCE LSWLHEINSQ ELEKAHATLL GLANMETRYF AKKKTLLGLS KLAALASDFS DATA SEQUENCE EDMLQEKIEE MAEQERFLLH QETLPEQLLA EKQLNLSAMP VLTAPQLIGL DATA SEQUENCE YICEENRRAN EYDFKKALDL LEYIDEXXXX NINDLKLEIL CKALQRDNWX DATA SEQUENCE XXXXXXXXXX VSKDSIFVKI LXXXXXXXXX XXXXLPEVKD LLQADXXXXX DATA SEQUENCE XXXXXFEFVL KANYEYYVQG QI 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 935 L HA 0.000 nan 4.340 nan 0.000 0.249 935 L C 0.000 176.871 176.870 0.002 0.000 1.165 935 L CA 0.000 54.928 54.840 0.147 0.000 0.813 935 L CB 0.000 42.104 42.059 0.075 0.000 0.961 936 S N 0.578 116.336 115.700 0.097 0.000 2.496 936 S HA -0.036 4.436 4.470 0.004 0.000 0.224 936 S C 1.761 176.407 174.600 0.077 0.000 0.996 936 S CA 0.828 59.062 58.200 0.056 0.000 0.927 936 S CB -0.003 63.250 63.200 0.088 0.000 0.774 936 S HN 0.744 nan 8.310 nan 0.000 0.524 937 W N 1.254 122.586 121.300 0.055 0.000 2.342 937 W HA -0.121 4.541 4.660 0.004 0.000 0.297 937 W C 1.253 177.798 176.519 0.044 0.000 1.213 937 W CA 0.433 57.805 57.345 0.045 0.000 1.251 937 W CB -1.220 28.254 29.460 0.023 0.000 1.136 937 W HN 0.240 nan 8.180 nan 0.000 0.526 938 L N 0.478 121.073 121.223 -1.046 0.000 2.043 938 L HA -0.301 4.041 4.340 0.004 0.000 0.212 938 L C 3.218 179.889 176.870 -0.331 0.000 1.075 938 L CA 2.346 56.623 54.840 -0.938 0.000 0.752 938 L CB -1.205 40.290 42.059 -0.939 0.000 0.891 938 L HN 0.197 nan 8.230 nan 0.000 0.432 939 H N 0.503 119.415 119.070 -0.263 0.000 2.343 939 H HA -0.118 4.440 4.556 0.004 0.000 0.303 939 H C 1.847 177.132 175.328 -0.071 0.000 1.068 939 H CA 1.431 57.397 56.048 -0.138 0.000 1.359 939 H CB 0.133 29.833 29.762 -0.103 0.000 1.402 939 H HN 0.372 nan 8.280 nan 0.000 0.515 940 E N 0.411 120.612 120.200 0.003 0.000 2.273 940 E HA -0.149 4.203 4.350 0.004 0.000 0.198 940 E C 2.324 178.880 176.600 -0.073 0.000 1.002 940 E CA 1.199 57.594 56.400 -0.008 0.000 0.828 940 E CB 0.103 29.881 29.700 0.130 0.000 0.747 940 E HN 0.558 nan 8.360 nan 0.000 0.491 941 I N 0.720 121.252 120.570 -0.062 0.000 2.296 941 I HA -0.182 3.990 4.170 0.004 0.000 0.242 941 I C 2.243 178.297 176.117 -0.105 0.000 1.087 941 I CA 0.471 61.750 61.300 -0.034 0.000 1.393 941 I CB -0.193 37.825 38.000 0.030 0.000 1.093 941 I HN 0.067 nan 8.210 nan 0.000 0.421 942 N N 0.885 119.484 118.700 -0.168 0.000 2.348 942 N HA -0.127 4.615 4.740 0.004 0.000 0.185 942 N C 1.583 176.977 175.510 -0.192 0.000 1.019 942 N CA 1.214 54.165 53.050 -0.164 0.000 0.880 942 N CB 0.006 38.393 38.487 -0.167 0.000 0.965 942 N HN 0.177 nan 8.380 nan 0.000 0.437 943 S N -0.007 115.522 115.700 -0.285 0.000 2.575 943 S HA 0.075 4.547 4.470 0.004 0.000 0.215 943 S C 0.236 174.757 174.600 -0.130 0.000 0.966 943 S CA -0.156 57.901 58.200 -0.238 0.000 0.911 943 S CB 0.336 63.321 63.200 -0.358 0.000 0.780 943 S HN 0.248 nan 8.310 nan 0.000 0.514 944 Q N 0.277 120.014 119.800 -0.106 0.000 2.460 944 Q HA -0.202 4.140 4.340 0.004 0.000 0.248 944 Q C -0.679 175.282 176.000 -0.066 0.000 0.847 944 Q CA 0.955 56.716 55.803 -0.070 0.000 1.214 944 Q CB -2.079 26.623 28.738 -0.060 0.000 1.523 944 Q HN 0.633 nan 8.270 nan 0.000 0.602 945 E N 0.483 120.645 120.200 -0.064 0.000 1.856 945 E HA 0.154 4.506 4.350 0.004 0.000 0.263 945 E C 0.605 177.193 176.600 -0.020 0.000 1.137 945 E CA -0.152 56.223 56.400 -0.041 0.000 1.007 945 E CB 0.162 29.855 29.700 -0.012 0.000 1.117 945 E HN 0.371 nan 8.360 nan 0.000 0.438 946 L N 1.101 122.292 121.223 -0.053 0.000 2.416 946 L HA -0.007 4.335 4.340 0.004 0.000 0.216 946 L C 1.673 178.522 176.870 -0.035 0.000 1.098 946 L CA 0.486 55.312 54.840 -0.022 0.000 0.840 946 L CB 0.017 42.051 42.059 -0.042 0.000 0.981 946 L HN 0.299 nan 8.230 nan 0.000 0.462 947 E N 0.703 120.785 120.200 -0.197 0.000 2.153 947 E HA -0.180 4.172 4.350 0.004 0.000 0.194 947 E C 2.027 178.709 176.600 0.137 0.000 0.988 947 E CA 1.093 57.349 56.400 -0.241 0.000 0.811 947 E CB 0.079 29.495 29.700 -0.472 0.000 0.746 947 E HN 0.337 nan 8.360 nan 0.000 0.466 948 K N -0.244 120.209 120.400 0.090 0.000 2.166 948 K HA 0.138 4.460 4.320 0.004 0.000 0.201 948 K C 2.123 178.820 176.600 0.163 0.000 1.052 948 K CA 0.790 57.157 56.287 0.134 0.000 0.969 948 K CB 0.133 32.690 32.500 0.095 0.000 0.761 948 K HN 0.066 nan 8.250 nan 0.000 0.459 949 A N 1.233 124.153 122.820 0.166 0.000 1.929 949 A HA -0.192 4.130 4.320 0.004 0.000 0.216 949 A C 1.940 179.643 177.584 0.198 0.000 1.176 949 A CA 1.611 53.777 52.037 0.215 0.000 0.628 949 A CB -0.722 18.408 19.000 0.217 0.000 0.816 949 A HN 0.452 nan 8.150 nan 0.000 0.444 950 H N -0.048 119.091 119.070 0.116 0.000 2.387 950 H HA 0.060 4.618 4.556 0.004 0.000 0.299 950 H C 1.981 177.368 175.328 0.099 0.000 1.090 950 H CA 1.842 57.956 56.048 0.110 0.000 1.332 950 H CB -0.161 29.713 29.762 0.187 0.000 1.386 950 H HN 0.368 nan 8.280 nan 0.000 0.516 951 A N 0.041 122.900 122.820 0.066 0.000 1.841 951 A HA -0.164 4.159 4.320 0.004 0.000 0.214 951 A C 2.610 180.160 177.584 -0.058 0.000 1.195 951 A CA 2.326 54.358 52.037 -0.007 0.000 0.611 951 A CB -1.336 17.752 19.000 0.147 0.000 0.835 951 A HN 0.700 nan 8.150 nan 0.000 0.443 952 T N -0.763 113.810 114.554 0.032 0.000 2.746 952 T HA -0.119 4.233 4.350 0.004 0.000 0.267 952 T C 1.881 176.551 174.700 -0.050 0.000 1.039 952 T CA 1.438 63.563 62.100 0.042 0.000 1.142 952 T CB -0.664 68.298 68.868 0.156 0.000 0.866 952 T HN 0.245 nan 8.240 nan 0.000 0.444 953 L N 0.111 121.271 121.223 -0.105 0.000 2.012 953 L HA -0.063 4.279 4.340 0.004 0.000 0.210 953 L C 2.661 179.374 176.870 -0.262 0.000 1.073 953 L CA 1.223 55.892 54.840 -0.285 0.000 0.748 953 L CB -0.614 41.265 42.059 -0.301 0.000 0.891 953 L HN 0.251 nan 8.230 nan 0.000 0.431 954 L N 0.020 121.071 121.223 -0.287 0.000 2.079 954 L HA -0.098 4.244 4.340 0.004 0.000 0.210 954 L C 2.230 179.004 176.870 -0.160 0.000 1.081 954 L CA 2.154 56.838 54.840 -0.259 0.000 0.752 954 L CB -1.131 40.696 42.059 -0.386 0.000 0.896 954 L HN 0.144 nan 8.230 nan 0.000 0.433 955 G N -0.458 108.264 108.800 -0.130 0.000 2.414 955 G HA2 -0.205 3.757 3.960 0.004 0.000 0.215 955 G HA3 -0.205 3.757 3.960 0.004 0.000 0.215 955 G C 1.592 176.451 174.900 -0.068 0.000 1.188 955 G CA 0.881 45.937 45.100 -0.075 0.000 0.783 955 G HN 0.427 nan 8.290 nan 0.000 0.537 956 L N 0.941 122.117 121.223 -0.079 0.000 2.043 956 L HA -0.189 4.153 4.340 0.004 0.000 0.212 956 L C 3.426 180.242 176.870 -0.089 0.000 1.075 956 L CA 1.170 55.964 54.840 -0.076 0.000 0.752 956 L CB -0.523 41.467 42.059 -0.115 0.000 0.891 956 L HN 0.320 nan 8.230 nan 0.000 0.432 957 A N 0.420 123.165 122.820 -0.125 0.000 1.940 957 A HA -0.261 4.061 4.320 0.004 0.000 0.219 957 A C 1.982 179.523 177.584 -0.072 0.000 1.176 957 A CA 2.429 54.398 52.037 -0.115 0.000 0.631 957 A CB -0.772 18.147 19.000 -0.134 0.000 0.814 957 A HN 0.536 nan 8.150 nan 0.000 0.446 958 N N -0.851 117.812 118.700 -0.062 0.000 2.354 958 N HA -0.031 4.711 4.740 0.004 0.000 0.179 958 N C 1.423 176.917 175.510 -0.027 0.000 1.021 958 N CA 1.314 54.340 53.050 -0.040 0.000 0.887 958 N CB -0.093 38.370 38.487 -0.040 0.000 0.974 958 N HN 0.316 nan 8.380 nan 0.000 0.437 959 M N 0.304 119.888 119.600 -0.026 0.000 2.595 959 M HA 0.120 4.602 4.480 0.004 0.000 0.248 959 M C 0.256 176.552 176.300 -0.007 0.000 1.119 959 M CA 0.401 55.693 55.300 -0.013 0.000 1.079 959 M CB -0.875 31.720 32.600 -0.009 0.000 1.472 959 M HN 0.010 nan 8.290 nan 0.000 0.501 960 E N 1.856 122.050 120.200 -0.010 0.000 2.324 960 E HA 0.109 4.461 4.350 0.004 0.000 0.271 960 E C 0.891 177.501 176.600 0.016 0.000 1.028 960 E CA 0.471 56.873 56.400 0.002 0.000 0.890 960 E CB 0.604 30.298 29.700 -0.011 0.000 1.004 960 E HN 0.387 nan 8.360 nan 0.000 0.431 961 T N 0.762 115.324 114.554 0.013 0.000 3.123 961 T HA 0.112 4.464 4.350 0.004 0.000 0.266 961 T C 1.365 176.049 174.700 -0.027 0.000 0.873 961 T CA -0.158 61.951 62.100 0.015 0.000 0.854 961 T CB -0.138 68.733 68.868 0.005 0.000 1.254 961 T HN 0.281 nan 8.240 nan 0.000 0.570 962 R N 0.961 121.411 120.500 -0.083 0.000 2.093 962 R HA 0.293 4.635 4.340 0.004 0.000 0.224 962 R C -0.624 175.406 176.300 -0.450 0.000 1.101 962 R CA 0.833 56.763 56.100 -0.284 0.000 0.979 962 R CB -0.289 29.796 30.300 -0.357 0.000 0.877 962 R HN 0.579 nan 8.270 nan 0.000 0.441 963 Y N -0.859 119.468 120.300 0.044 0.000 2.346 963 Y HA 0.198 4.750 4.550 0.003 0.000 0.332 963 Y C 0.177 176.127 175.900 0.083 0.000 0.985 963 Y CA -1.164 56.974 58.100 0.062 0.000 1.112 963 Y CB 1.382 39.861 38.460 0.032 0.000 1.170 963 Y HN -0.092 nan 8.280 nan 0.000 0.447 964 F N 2.778 122.805 119.950 0.129 0.000 2.095 964 F HA -0.241 4.288 4.527 0.003 0.000 0.298 964 F C 2.090 177.930 175.800 0.067 0.000 1.104 964 F CA 2.268 60.312 58.000 0.072 0.000 1.232 964 F CB -0.214 38.807 39.000 0.036 0.000 0.987 964 F HN 0.589 nan 8.300 nan 0.000 0.475 965 A N -0.064 122.840 122.820 0.140 0.000 1.940 965 A HA -0.250 4.072 4.320 0.004 0.000 0.219 965 A C 2.292 179.820 177.584 -0.093 0.000 1.176 965 A CA 1.943 53.975 52.037 -0.008 0.000 0.631 965 A CB -0.846 18.190 19.000 0.061 0.000 0.814 965 A HN 0.513 nan 8.150 nan 0.000 0.446 966 K N -0.167 120.221 120.400 -0.019 0.000 2.025 966 K HA -0.149 4.173 4.320 0.004 0.000 0.207 966 K C 2.178 178.717 176.600 -0.102 0.000 1.049 966 K CA 1.626 57.890 56.287 -0.040 0.000 0.933 966 K CB -0.193 32.348 32.500 0.068 0.000 0.714 966 K HN 0.431 nan 8.250 nan 0.000 0.438 967 K N 1.038 121.367 120.400 -0.118 0.000 2.009 967 K HA -0.209 4.113 4.320 0.004 0.000 0.210 967 K C 1.963 178.411 176.600 -0.253 0.000 1.049 967 K CA 1.822 58.005 56.287 -0.173 0.000 0.929 967 K CB -0.009 32.388 32.500 -0.172 0.000 0.714 967 K HN 0.039 nan 8.250 nan 0.000 0.440 968 K N -0.245 119.909 120.400 -0.409 0.000 2.015 968 K HA -0.183 4.139 4.320 0.004 0.000 0.216 968 K C 2.180 178.652 176.600 -0.212 0.000 1.052 968 K CA 2.436 58.502 56.287 -0.368 0.000 0.937 968 K CB -0.425 31.808 32.500 -0.445 0.000 0.719 968 K HN 0.309 nan 8.250 nan 0.000 0.446 969 T N 2.168 116.614 114.554 -0.180 0.000 2.652 969 T HA -0.144 4.208 4.350 0.004 0.000 0.267 969 T C 1.973 176.572 174.700 -0.167 0.000 1.039 969 T CA 1.262 63.278 62.100 -0.140 0.000 1.153 969 T CB -0.312 68.487 68.868 -0.115 0.000 0.863 969 T HN 0.127 nan 8.240 nan 0.000 0.428 970 L N 0.137 121.240 121.223 -0.201 0.000 2.043 970 L HA -0.116 4.226 4.340 0.004 0.000 0.212 970 L C 2.493 179.230 176.870 -0.220 0.000 1.075 970 L CA 0.995 55.675 54.840 -0.267 0.000 0.752 970 L CB -0.538 41.364 42.059 -0.261 0.000 0.891 970 L HN 0.205 nan 8.230 nan 0.000 0.432 971 L N -0.205 120.918 121.223 -0.167 0.000 2.056 971 L HA -0.062 4.280 4.340 0.004 0.000 0.207 971 L C 2.398 179.217 176.870 -0.086 0.000 1.078 971 L CA 1.900 56.668 54.840 -0.121 0.000 0.749 971 L CB -0.816 41.181 42.059 -0.102 0.000 0.901 971 L HN 0.148 nan 8.230 nan 0.000 0.433 972 G N -0.514 108.232 108.800 -0.091 0.000 2.446 972 G HA2 -0.259 3.703 3.960 0.004 0.000 0.217 972 G HA3 -0.259 3.703 3.960 0.004 0.000 0.217 972 G C 1.627 176.497 174.900 -0.050 0.000 1.168 972 G CA 1.089 46.154 45.100 -0.059 0.000 0.771 972 G HN 0.387 nan 8.290 nan 0.000 0.551 973 L N 0.494 121.662 121.223 -0.092 0.000 2.012 973 L HA -0.131 4.211 4.340 0.004 0.000 0.210 973 L C 3.153 179.990 176.870 -0.055 0.000 1.073 973 L CA 1.459 56.242 54.840 -0.096 0.000 0.748 973 L CB -0.405 41.520 42.059 -0.223 0.000 0.891 973 L HN 0.366 nan 8.230 nan 0.000 0.431 974 S N -0.242 115.407 115.700 -0.086 0.000 2.359 974 S HA -0.298 4.174 4.470 0.004 0.000 0.224 974 S C 2.093 176.794 174.600 0.168 0.000 1.035 974 S CA 2.017 60.205 58.200 -0.020 0.000 1.018 974 S CB -0.141 62.985 63.200 -0.123 0.000 0.876 974 S HN 0.337 nan 8.310 nan 0.000 0.448 975 K N 0.298 120.756 120.400 0.097 0.000 2.097 975 K HA 0.029 4.351 4.320 0.004 0.000 0.205 975 K C 2.143 178.798 176.600 0.092 0.000 1.050 975 K CA 1.166 57.519 56.287 0.109 0.000 0.938 975 K CB -0.228 32.302 32.500 0.050 0.000 0.718 975 K HN 0.397 nan 8.250 nan 0.000 0.442 976 L N 0.486 121.748 121.223 0.065 0.000 2.017 976 L HA -0.160 4.182 4.340 0.004 0.000 0.208 976 L C 2.683 179.599 176.870 0.077 0.000 1.073 976 L CA 1.284 56.157 54.840 0.056 0.000 0.745 976 L CB -0.756 41.326 42.059 0.039 0.000 0.894 976 L HN 0.301 nan 8.230 nan 0.000 0.432 977 A N 0.351 123.238 122.820 0.111 0.000 1.873 977 A HA -0.256 4.067 4.320 0.004 0.000 0.218 977 A C 2.568 180.224 177.584 0.120 0.000 1.193 977 A CA 2.126 54.242 52.037 0.132 0.000 0.629 977 A CB -0.867 18.250 19.000 0.196 0.000 0.826 977 A HN 0.424 nan 8.150 nan 0.000 0.447 978 A N -0.450 122.466 122.820 0.160 0.000 1.873 978 A HA -0.147 4.175 4.320 0.004 0.000 0.218 978 A C 2.227 179.875 177.584 0.108 0.000 1.193 978 A CA 1.746 53.827 52.037 0.073 0.000 0.629 978 A CB -0.745 18.200 19.000 -0.093 0.000 0.826 978 A HN 0.499 nan 8.150 nan 0.000 0.447 979 L N -1.196 120.071 121.223 0.072 0.000 2.083 979 L HA -0.167 4.175 4.340 0.004 0.000 0.209 979 L C 2.716 179.608 176.870 0.036 0.000 1.083 979 L CA 1.091 55.962 54.840 0.052 0.000 0.752 979 L CB -0.282 41.800 42.059 0.039 0.000 0.899 979 L HN 0.452 nan 8.230 nan 0.000 0.433 980 A N -1.142 121.694 122.820 0.028 0.000 2.275 980 A HA 0.124 4.446 4.320 0.004 0.000 0.212 980 A C 1.315 178.885 177.584 -0.024 0.000 1.201 980 A CA 0.396 52.437 52.037 0.007 0.000 0.843 980 A CB -0.257 18.752 19.000 0.014 0.000 0.873 980 A HN 0.433 nan 8.150 nan 0.000 0.492 981 S N -0.395 115.274 115.700 -0.051 0.000 2.566 981 S HA 0.390 4.862 4.470 0.004 0.000 0.277 981 S C -0.280 174.234 174.600 -0.143 0.000 1.150 981 S CA -0.079 58.028 58.200 -0.155 0.000 1.032 981 S CB 0.320 63.306 63.200 -0.355 0.000 1.157 981 S HN 0.155 nan 8.310 nan 0.000 0.507 982 D N -0.309 119.950 120.400 -0.235 0.000 2.643 982 D HA 0.402 5.044 4.640 0.004 0.000 0.244 982 D C -0.920 175.322 176.300 -0.098 0.000 1.257 982 D CA -0.301 53.619 54.000 -0.133 0.000 0.831 982 D CB -0.359 40.373 40.800 -0.113 0.000 1.043 982 D HN 0.211 nan 8.370 nan 0.000 0.488 983 F N 1.404 121.330 119.950 -0.040 0.000 2.539 983 F HA 0.109 4.639 4.527 0.004 0.000 0.340 983 F C 1.557 177.338 175.800 -0.032 0.000 1.185 983 F CA -0.682 57.290 58.000 -0.046 0.000 1.333 983 F CB 0.533 39.486 39.000 -0.079 0.000 1.152 983 F HN -0.165 nan 8.300 nan 0.000 0.602 984 S N 0.900 116.738 115.700 0.229 0.000 2.572 984 S HA -0.020 4.452 4.470 0.004 0.000 0.279 984 S C 1.286 175.927 174.600 0.069 0.000 1.341 984 S CA -0.382 57.880 58.200 0.103 0.000 1.043 984 S CB 0.402 63.644 63.200 0.071 0.000 0.887 984 S HN 0.727 nan 8.310 nan 0.000 0.516 985 E N 1.840 122.065 120.200 0.042 0.000 2.396 985 E HA -0.187 4.165 4.350 0.004 0.000 0.200 985 E C 0.327 176.933 176.600 0.010 0.000 1.023 985 E CA 1.960 58.376 56.400 0.026 0.000 0.857 985 E CB 0.069 29.780 29.700 0.019 0.000 0.775 985 E HN 0.802 nan 8.360 nan 0.000 0.525 986 D N -0.888 119.514 120.400 0.003 0.000 2.525 986 D HA 0.023 4.665 4.640 0.004 0.000 0.248 986 D C 1.643 177.917 176.300 -0.044 0.000 1.000 986 D CA 0.167 54.158 54.000 -0.015 0.000 0.923 986 D CB -0.263 40.531 40.800 -0.010 0.000 1.101 986 D HN 0.057 nan 8.370 nan 0.000 0.493 987 M N 0.597 120.168 119.600 -0.048 0.000 2.106 987 M HA -0.158 4.324 4.480 0.004 0.000 0.259 987 M C 1.840 178.001 176.300 -0.231 0.000 1.068 987 M CA 1.272 56.495 55.300 -0.128 0.000 1.100 987 M CB 0.079 32.632 32.600 -0.078 0.000 1.351 987 M HN 0.159 nan 8.290 nan 0.000 0.404 988 L N 0.541 121.691 121.223 -0.122 0.000 1.961 988 L HA -0.223 4.119 4.340 0.004 0.000 0.210 988 L C 2.326 179.139 176.870 -0.095 0.000 1.072 988 L CA 2.149 56.926 54.840 -0.105 0.000 0.749 988 L CB -1.127 40.952 42.059 0.034 0.000 0.889 988 L HN 0.352 nan 8.230 nan 0.000 0.432 989 Q N -0.053 119.718 119.800 -0.049 0.000 2.449 989 Q HA -0.264 4.078 4.340 0.004 0.000 0.214 989 Q C 2.010 177.980 176.000 -0.050 0.000 0.986 989 Q CA 1.904 57.685 55.803 -0.036 0.000 0.893 989 Q CB -0.369 28.358 28.738 -0.019 0.000 0.940 989 Q HN 0.781 nan 8.270 nan 0.000 0.477 990 E N -1.041 119.110 120.200 -0.080 0.000 2.122 990 E HA -0.151 4.201 4.350 0.004 0.000 0.190 990 E C 1.289 177.833 176.600 -0.094 0.000 0.977 990 E CA 0.667 57.018 56.400 -0.082 0.000 0.820 990 E CB 0.094 29.735 29.700 -0.097 0.000 0.770 990 E HN 0.051 nan 8.360 nan 0.000 0.462 991 K N 1.250 121.559 120.400 -0.153 0.000 2.031 991 K HA -0.005 4.317 4.320 0.004 0.000 0.205 991 K C 2.120 178.690 176.600 -0.050 0.000 1.049 991 K CA 1.210 57.415 56.287 -0.136 0.000 0.939 991 K CB -0.534 31.786 32.500 -0.300 0.000 0.717 991 K HN 0.323 nan 8.250 nan 0.000 0.438 992 I N 0.229 120.770 120.570 -0.049 0.000 2.700 992 I HA -0.237 3.935 4.170 0.004 0.000 0.261 992 I C 1.725 177.841 176.117 -0.003 0.000 1.219 992 I CA 1.346 62.641 61.300 -0.009 0.000 1.463 992 I CB 0.056 38.052 38.000 -0.006 0.000 1.092 992 I HN 0.145 nan 8.210 nan 0.000 0.452 993 E N 1.912 122.103 120.200 -0.015 0.000 2.017 993 E HA -0.289 4.064 4.350 0.004 0.000 0.193 993 E C 1.993 178.597 176.600 0.007 0.000 0.997 993 E CA 2.253 58.650 56.400 -0.006 0.000 0.804 993 E CB -0.109 29.581 29.700 -0.016 0.000 0.757 993 E HN 0.778 nan 8.360 nan 0.000 0.448 994 E N -0.622 119.580 120.200 0.003 0.000 2.371 994 E HA -0.065 4.288 4.350 0.004 0.000 0.194 994 E C 1.979 178.596 176.600 0.029 0.000 1.012 994 E CA 0.550 56.959 56.400 0.015 0.000 0.860 994 E CB -0.115 29.588 29.700 0.005 0.000 0.811 994 E HN 0.280 nan 8.360 nan 0.000 0.502 995 M N 0.838 120.456 119.600 0.030 0.000 2.388 995 M HA 0.099 4.582 4.480 0.004 0.000 0.265 995 M C 2.286 178.609 176.300 0.038 0.000 1.088 995 M CA 0.932 56.253 55.300 0.036 0.000 1.134 995 M CB 0.070 32.696 32.600 0.042 0.000 1.384 995 M HN 0.291 nan 8.290 nan 0.000 0.447 996 A N -0.192 122.649 122.820 0.035 0.000 2.125 996 A HA -0.187 4.135 4.320 0.004 0.000 0.219 996 A C 1.848 179.468 177.584 0.061 0.000 1.156 996 A CA 1.835 53.895 52.037 0.038 0.000 0.671 996 A CB -0.476 18.541 19.000 0.029 0.000 0.794 996 A HN 0.435 nan 8.150 nan 0.000 0.459 997 E N -0.486 119.756 120.200 0.070 0.000 2.122 997 E HA -0.102 4.250 4.350 0.004 0.000 0.190 997 E C 2.083 178.773 176.600 0.149 0.000 0.977 997 E CA 1.324 57.788 56.400 0.107 0.000 0.820 997 E CB -0.215 29.535 29.700 0.084 0.000 0.770 997 E HN 0.688 nan 8.360 nan 0.000 0.462 998 Q N -0.077 119.790 119.800 0.111 0.000 2.137 998 Q HA -0.089 4.253 4.340 0.004 0.000 0.198 998 Q C 1.900 177.987 176.000 0.145 0.000 0.960 998 Q CA 1.143 57.023 55.803 0.128 0.000 0.847 998 Q CB 0.022 28.802 28.738 0.069 0.000 0.915 998 Q HN 0.279 nan 8.270 nan 0.000 0.448 999 E N 0.225 120.478 120.200 0.088 0.000 2.209 999 E HA -0.221 4.131 4.350 0.004 0.000 0.196 999 E C 1.907 178.544 176.600 0.063 0.000 0.993 999 E CA 0.713 57.149 56.400 0.060 0.000 0.819 999 E CB 0.089 29.807 29.700 0.031 0.000 0.745 999 E HN 0.144 nan 8.360 nan 0.000 0.477 1000 R N -0.777 119.781 120.500 0.096 0.000 2.189 1000 R HA -0.118 4.225 4.340 0.004 0.000 0.223 1000 R C 1.885 178.233 176.300 0.080 0.000 1.092 1000 R CA 0.984 57.136 56.100 0.088 0.000 0.989 1000 R CB -0.081 30.322 30.300 0.172 0.000 0.876 1000 R HN 0.229 nan 8.270 nan 0.000 0.457 1001 F N 0.432 120.360 119.950 -0.037 0.000 2.262 1001 F HA 0.088 4.616 4.527 0.003 0.000 0.292 1001 F C 1.431 177.265 175.800 0.057 0.000 1.081 1001 F CA 0.700 58.618 58.000 -0.136 0.000 1.355 1001 F CB 0.078 38.921 39.000 -0.261 0.000 1.069 1001 F HN -0.115 nan 8.300 nan 0.000 0.506 1002 L N 0.434 121.717 121.223 0.101 0.000 2.551 1002 L HA -0.126 4.216 4.340 0.004 0.000 0.228 1002 L C 2.056 178.988 176.870 0.105 0.000 1.153 1002 L CA -0.093 54.854 54.840 0.178 0.000 0.851 1002 L CB -0.706 41.494 42.059 0.234 0.000 0.959 1002 L HN 0.246 nan 8.230 nan 0.000 0.451 1003 L N -0.181 120.997 121.223 -0.076 0.000 2.156 1003 L HA -0.141 4.201 4.340 0.004 0.000 0.208 1003 L C 2.714 179.448 176.870 -0.227 0.000 1.095 1003 L CA 1.743 56.490 54.840 -0.156 0.000 0.770 1003 L CB -0.994 40.911 42.059 -0.256 0.000 0.914 1003 L HN 0.372 nan 8.230 nan 0.000 0.439 1004 H N -0.898 118.051 119.070 -0.202 0.000 2.293 1004 H HA -0.192 4.365 4.556 0.003 0.000 0.300 1004 H C 1.979 177.242 175.328 -0.108 0.000 1.082 1004 H CA 1.764 57.721 56.048 -0.151 0.000 1.308 1004 H CB 0.014 29.609 29.762 -0.278 0.000 1.375 1004 H HN 0.434 nan 8.280 nan 0.000 0.495 1005 Q N 0.710 120.395 119.800 -0.192 0.000 2.230 1005 Q HA -0.144 4.198 4.340 0.004 0.000 0.202 1005 Q C 2.203 177.926 176.000 -0.460 0.000 0.963 1005 Q CA 1.129 56.669 55.803 -0.438 0.000 0.866 1005 Q CB 0.266 28.543 28.738 -0.768 0.000 0.931 1005 Q HN 0.256 nan 8.270 nan 0.000 0.452 1006 E N 0.178 120.232 120.200 -0.243 0.000 2.110 1006 E HA -0.138 4.214 4.350 0.004 0.000 0.193 1006 E C 1.340 177.905 176.600 -0.059 0.000 0.988 1006 E CA 1.896 58.266 56.400 -0.050 0.000 0.804 1006 E CB -0.257 29.519 29.700 0.127 0.000 0.745 1006 E HN 0.379 nan 8.360 nan 0.000 0.458 1007 T N -1.389 113.139 114.554 -0.043 0.000 3.244 1007 T HA 0.260 4.612 4.350 0.004 0.000 0.254 1007 T C 0.507 175.238 174.700 0.052 0.000 1.024 1007 T CA -0.403 61.694 62.100 -0.005 0.000 0.920 1007 T CB -0.604 68.250 68.868 -0.023 0.000 1.042 1007 T HN 0.020 nan 8.240 nan 0.000 0.572 1008 L N 2.459 123.655 121.223 -0.045 0.000 2.477 1008 L HA 0.278 4.620 4.340 0.004 0.000 0.272 1008 L C -1.958 174.862 176.870 -0.084 0.000 1.157 1008 L CA -1.993 52.763 54.840 -0.139 0.000 0.889 1008 L CB 0.006 41.883 42.059 -0.303 0.000 1.158 1008 L HN 0.047 nan 8.230 nan 0.000 0.473 1009 P HA -0.110 nan 4.420 nan 0.000 0.261 1009 P C 0.452 177.719 177.300 -0.054 0.000 1.165 1009 P CA 0.198 63.279 63.100 -0.032 0.000 0.759 1009 P CB 0.425 32.112 31.700 -0.021 0.000 0.772 1010 E N 2.494 122.671 120.200 -0.038 0.000 2.204 1010 E HA -0.277 4.075 4.350 0.004 0.000 0.195 1010 E C 0.884 177.462 176.600 -0.037 0.000 0.990 1010 E CA 1.151 57.529 56.400 -0.037 0.000 0.821 1010 E CB -0.314 29.371 29.700 -0.024 0.000 0.750 1010 E HN 0.418 nan 8.360 nan 0.000 0.477 1011 Q N 0.802 120.583 119.800 -0.031 0.000 2.049 1011 Q HA -0.038 4.304 4.340 0.004 0.000 0.198 1011 Q C 2.152 178.128 176.000 -0.040 0.000 0.971 1011 Q CA 0.984 56.770 55.803 -0.028 0.000 0.833 1011 Q CB -0.387 28.340 28.738 -0.018 0.000 0.896 1011 Q HN 0.241 nan 8.270 nan 0.000 0.434 1012 L N 0.039 121.230 121.223 -0.054 0.000 2.021 1012 L HA -0.209 4.133 4.340 0.004 0.000 0.215 1012 L C 1.706 178.528 176.870 -0.081 0.000 1.074 1012 L CA 1.660 56.455 54.840 -0.075 0.000 0.760 1012 L CB -0.574 41.419 42.059 -0.110 0.000 0.889 1012 L HN 0.219 nan 8.230 nan 0.000 0.433 1013 L N -0.421 120.751 121.223 -0.084 0.000 2.056 1013 L HA -0.079 4.263 4.340 0.004 0.000 0.207 1013 L C 2.690 179.528 176.870 -0.053 0.000 1.078 1013 L CA 1.961 56.755 54.840 -0.078 0.000 0.749 1013 L CB -1.683 40.328 42.059 -0.079 0.000 0.901 1013 L HN 0.354 nan 8.230 nan 0.000 0.433 1014 A N -1.280 121.515 122.820 -0.042 0.000 2.024 1014 A HA -0.251 4.071 4.320 0.004 0.000 0.220 1014 A C 2.357 179.924 177.584 -0.028 0.000 1.164 1014 A CA 1.952 53.971 52.037 -0.029 0.000 0.643 1014 A CB -0.434 18.552 19.000 -0.023 0.000 0.806 1014 A HN 0.516 nan 8.150 nan 0.000 0.451 1015 E N -0.673 119.507 120.200 -0.034 0.000 2.140 1015 E HA -0.030 4.322 4.350 0.004 0.000 0.191 1015 E C 1.330 177.911 176.600 -0.033 0.000 0.973 1015 E CA 0.369 56.751 56.400 -0.030 0.000 0.829 1015 E CB 0.077 29.759 29.700 -0.031 0.000 0.781 1015 E HN 0.315 nan 8.360 nan 0.000 0.466 1016 K N 0.724 121.098 120.400 -0.043 0.000 2.525 1016 K HA -0.046 4.276 4.320 0.004 0.000 0.192 1016 K C 0.053 176.631 176.600 -0.036 0.000 1.029 1016 K CA 0.208 56.468 56.287 -0.044 0.000 1.029 1016 K CB 0.201 32.664 32.500 -0.061 0.000 0.814 1016 K HN 0.054 nan 8.250 nan 0.000 0.503 1017 Q N 0.529 120.309 119.800 -0.032 0.000 2.453 1017 Q HA -0.159 4.183 4.340 0.004 0.000 0.350 1017 Q C -1.512 174.474 176.000 -0.023 0.000 1.447 1017 Q CA 0.512 56.301 55.803 -0.023 0.000 0.968 1017 Q CB -1.637 27.090 28.738 -0.017 0.000 1.175 1017 Q HN 0.269 nan 8.270 nan 0.000 0.354 1018 L N 1.618 122.824 121.223 -0.028 0.000 2.341 1018 L HA 0.511 4.854 4.340 0.004 0.000 0.278 1018 L C 0.343 177.205 176.870 -0.013 0.000 1.005 1018 L CA -1.256 53.569 54.840 -0.025 0.000 0.818 1018 L CB 1.541 43.572 42.059 -0.046 0.000 1.259 1018 L HN 0.126 nan 8.230 nan 0.000 0.418 1019 N N 4.402 123.105 118.700 0.006 0.000 2.355 1019 N HA -0.047 4.695 4.740 0.004 0.000 0.282 1019 N C 1.493 177.014 175.510 0.018 0.000 1.374 1019 N CA 0.137 53.199 53.050 0.020 0.000 0.929 1019 N CB 0.351 38.866 38.487 0.047 0.000 1.278 1019 N HN 0.693 nan 8.380 nan 0.000 0.491 1020 L N 0.991 122.217 121.223 0.006 0.000 2.293 1020 L HA -0.360 3.982 4.340 0.004 0.000 0.230 1020 L C 0.383 177.268 176.870 0.025 0.000 1.118 1020 L CA 2.223 57.066 54.840 0.004 0.000 0.846 1020 L CB -0.822 41.239 42.059 0.004 0.000 0.923 1020 L HN 0.494 nan 8.230 nan 0.000 0.452 1021 S N -2.109 113.618 115.700 0.045 0.000 2.606 1021 S HA 0.783 5.255 4.470 0.004 0.000 0.156 1021 S C -0.045 174.613 174.600 0.096 0.000 1.308 1021 S CA -0.228 58.020 58.200 0.081 0.000 1.228 1021 S CB 1.171 64.408 63.200 0.062 0.000 1.568 1021 S HN 0.697 nan 8.310 nan 0.000 0.397 1022 A N 1.529 124.433 122.820 0.139 0.000 2.733 1022 A HA 0.458 4.780 4.320 0.004 0.000 0.232 1022 A C 0.433 178.192 177.584 0.292 0.000 1.251 1022 A CA -0.350 51.836 52.037 0.249 0.000 1.015 1022 A CB -0.033 19.072 19.000 0.175 0.000 1.291 1022 A HN 0.686 nan 8.150 nan 0.000 0.595 1023 M N 0.215 119.914 119.600 0.164 0.000 2.202 1023 M HA 0.475 4.957 4.480 0.004 0.000 0.316 1023 M C -2.526 173.837 176.300 0.104 0.000 1.138 1023 M CA -1.594 53.755 55.300 0.082 0.000 1.151 1023 M CB -0.230 32.379 32.600 0.014 0.000 1.422 1023 M HN -0.032 nan 8.290 nan 0.000 0.471 1024 P HA 0.253 nan 4.420 nan 0.000 0.280 1024 P C -0.763 176.597 177.300 0.100 0.000 1.272 1024 P CA -0.599 62.512 63.100 0.018 0.000 0.819 1024 P CB 0.949 32.614 31.700 -0.057 0.000 1.122 1025 V N 2.404 122.409 119.914 0.152 0.000 2.420 1025 V HA -0.049 4.074 4.120 0.004 0.000 0.274 1025 V C 1.134 177.309 176.094 0.135 0.000 1.003 1025 V CA 0.421 62.863 62.300 0.236 0.000 1.092 1025 V CB -1.402 30.557 31.823 0.228 0.000 1.002 1025 V HN 0.316 nan 8.190 nan 0.000 0.473 1026 L N 4.653 125.922 121.223 0.077 0.000 2.476 1026 L HA 0.377 4.719 4.340 0.004 0.000 0.255 1026 L C 1.085 178.028 176.870 0.120 0.000 1.218 1026 L CA -0.102 54.758 54.840 0.034 0.000 0.819 1026 L CB 0.670 42.692 42.059 -0.063 0.000 1.119 1026 L HN 0.763 nan 8.230 nan 0.000 0.485 1027 T N -2.521 112.093 114.554 0.101 0.000 2.936 1027 T HA 0.500 4.852 4.350 0.004 0.000 0.282 1027 T C 0.863 175.657 174.700 0.157 0.000 1.003 1027 T CA -0.200 62.003 62.100 0.172 0.000 1.005 1027 T CB 1.669 70.597 68.868 0.100 0.000 1.097 1027 T HN 0.599 nan 8.240 nan 0.000 0.532 1028 A N 0.840 123.798 122.820 0.230 0.000 1.902 1028 A HA 0.145 4.467 4.320 0.004 0.000 0.217 1028 A C -0.240 177.389 177.584 0.075 0.000 1.181 1028 A CA 1.175 53.308 52.037 0.161 0.000 0.623 1028 A CB -2.037 17.113 19.000 0.249 0.000 0.818 1028 A HN 0.730 nan 8.150 nan 0.000 0.443 1029 P HA -0.233 nan 4.420 nan 0.000 0.215 1029 P C 1.426 178.735 177.300 0.014 0.000 1.163 1029 P CA 1.807 64.929 63.100 0.037 0.000 0.894 1029 P CB -0.221 31.498 31.700 0.031 0.000 0.791 1030 Q N -0.841 118.961 119.800 0.004 0.000 2.084 1030 Q HA -0.122 4.220 4.340 0.004 0.000 0.202 1030 Q C 2.262 178.221 176.000 -0.067 0.000 0.978 1030 Q CA 1.210 56.995 55.803 -0.030 0.000 0.844 1030 Q CB -0.817 27.901 28.738 -0.034 0.000 0.898 1030 Q HN 0.318 nan 8.270 nan 0.000 0.426 1031 L N 0.255 121.437 121.223 -0.069 0.000 2.156 1031 L HA -0.136 4.206 4.340 0.004 0.000 0.208 1031 L C 2.318 179.164 176.870 -0.040 0.000 1.095 1031 L CA 0.733 55.500 54.840 -0.122 0.000 0.770 1031 L CB -0.375 41.626 42.059 -0.097 0.000 0.914 1031 L HN 0.197 nan 8.230 nan 0.000 0.439 1032 I N 0.046 120.634 120.570 0.030 0.000 2.179 1032 I HA -0.187 3.985 4.170 0.004 0.000 0.242 1032 I C 2.719 178.846 176.117 0.017 0.000 1.088 1032 I CA 1.367 62.707 61.300 0.066 0.000 1.357 1032 I CB -1.029 37.002 38.000 0.051 0.000 1.051 1032 I HN 0.263 nan 8.210 nan 0.000 0.409 1033 G N 1.445 110.235 108.800 -0.016 0.000 2.505 1033 G HA2 -0.244 3.718 3.960 0.004 0.000 0.220 1033 G HA3 -0.244 3.718 3.960 0.004 0.000 0.220 1033 G C 1.702 176.561 174.900 -0.068 0.000 1.145 1033 G CA 0.907 45.987 45.100 -0.032 0.000 0.761 1033 G HN 0.275 nan 8.290 nan 0.000 0.571 1034 L N -1.411 119.733 121.223 -0.132 0.000 2.023 1034 L HA 0.007 4.349 4.340 0.004 0.000 0.205 1034 L C 2.655 179.394 176.870 -0.218 0.000 1.073 1034 L CA 0.827 55.538 54.840 -0.215 0.000 0.745 1034 L CB -0.533 41.319 42.059 -0.346 0.000 0.900 1034 L HN 0.125 nan 8.230 nan 0.000 0.435 1035 Y N -0.269 119.940 120.300 -0.152 0.000 2.403 1035 Y HA -0.185 4.367 4.550 0.005 0.000 0.291 1035 Y C 2.274 177.976 175.900 -0.330 0.000 1.143 1035 Y CA 0.766 58.730 58.100 -0.228 0.000 1.257 1035 Y CB -0.123 38.214 38.460 -0.204 0.000 0.984 1035 Y HN 0.135 nan 8.280 nan 0.000 0.550 1036 I N -2.525 118.004 120.570 -0.067 0.000 3.462 1036 I HA -0.029 4.144 4.170 0.004 0.000 0.290 1036 I C 0.811 176.913 176.117 -0.025 0.000 1.236 1036 I CA -0.347 60.918 61.300 -0.058 0.000 1.418 1036 I CB -1.278 36.748 38.000 0.042 0.000 1.102 1036 I HN -0.033 nan 8.210 nan 0.000 0.441 1037 C N 2.388 121.660 119.300 -0.047 0.000 2.465 1037 C HA -0.104 4.358 4.460 0.004 0.000 0.402 1037 C C 2.355 177.333 174.990 -0.019 0.000 1.448 1037 C CA 0.340 59.337 59.018 -0.035 0.000 1.589 1037 C CB -0.306 27.397 27.740 -0.061 0.000 2.535 1037 C HN 0.491 nan 8.230 nan 0.000 0.600 1038 E N 1.178 121.381 120.200 0.004 0.000 2.204 1038 E HA -0.143 4.209 4.350 0.004 0.000 0.194 1038 E C 1.625 178.228 176.600 0.005 0.000 0.989 1038 E CA 0.961 57.373 56.400 0.020 0.000 0.824 1038 E CB 0.169 29.884 29.700 0.024 0.000 0.756 1038 E HN 0.682 nan 8.360 nan 0.000 0.477 1039 E N 0.705 120.898 120.200 -0.012 0.000 2.267 1039 E HA -0.165 4.187 4.350 0.004 0.000 0.197 1039 E C 0.747 177.332 176.600 -0.024 0.000 0.998 1039 E CA 0.455 56.844 56.400 -0.019 0.000 0.830 1039 E CB -0.469 29.213 29.700 -0.029 0.000 0.751 1039 E HN 0.076 nan 8.360 nan 0.000 0.491 1040 N N 1.564 120.244 118.700 -0.034 0.000 2.739 1040 N HA 0.015 4.757 4.740 0.004 0.000 0.266 1040 N C 0.710 176.213 175.510 -0.011 0.000 1.168 1040 N CA 0.021 53.048 53.050 -0.038 0.000 1.055 1040 N CB 0.052 38.496 38.487 -0.070 0.000 1.393 1040 N HN 0.011 nan 8.380 nan 0.000 0.514 1041 R N 1.505 122.006 120.500 0.001 0.000 2.070 1041 R HA 0.006 4.348 4.340 0.004 0.000 0.233 1041 R C 1.116 177.435 176.300 0.031 0.000 1.137 1041 R CA 1.290 57.402 56.100 0.019 0.000 0.945 1041 R CB 0.010 30.319 30.300 0.015 0.000 0.845 1041 R HN 0.447 nan 8.270 nan 0.000 0.430 1042 R N 1.189 121.704 120.500 0.025 0.000 2.366 1042 R HA 0.115 4.457 4.340 0.004 0.000 0.201 1042 R C 0.131 176.462 176.300 0.050 0.000 1.057 1042 R CA 0.152 56.275 56.100 0.037 0.000 1.086 1042 R CB -0.202 30.117 30.300 0.033 0.000 0.914 1042 R HN 0.118 nan 8.270 nan 0.000 0.476 1043 A N 2.843 125.688 122.820 0.042 0.000 2.524 1043 A HA 0.091 4.413 4.320 0.004 0.000 0.250 1043 A C 0.178 177.854 177.584 0.154 0.000 1.078 1043 A CA -0.289 51.766 52.037 0.030 0.000 0.761 1043 A CB 0.004 18.953 19.000 -0.086 0.000 1.012 1043 A HN 0.474 nan 8.150 nan 0.000 0.500 1044 N N 1.109 119.901 118.700 0.153 0.000 3.379 1044 N HA 0.324 5.067 4.740 0.004 0.000 0.350 1044 N C 0.299 175.935 175.510 0.210 0.000 1.553 1044 N CA -0.214 52.930 53.050 0.156 0.000 0.712 1044 N CB -0.113 38.397 38.487 0.038 0.000 1.880 1044 N HN 0.385 nan 8.380 nan 0.000 0.648 1045 E N -0.465 119.719 120.200 -0.027 0.000 2.097 1045 E HA -0.200 4.152 4.350 0.004 0.000 0.196 1045 E C 1.245 177.825 176.600 -0.033 0.000 1.000 1045 E CA 1.761 58.117 56.400 -0.074 0.000 0.804 1045 E CB -0.807 28.733 29.700 -0.266 0.000 0.740 1045 E HN 0.518 nan 8.360 nan 0.000 0.454 1046 Y N 1.990 122.307 120.300 0.028 0.000 2.128 1046 Y HA -0.219 4.333 4.550 0.003 0.000 0.284 1046 Y C 1.998 177.819 175.900 -0.132 0.000 1.154 1046 Y CA 1.346 59.419 58.100 -0.044 0.000 1.149 1046 Y CB -0.667 37.762 38.460 -0.051 0.000 0.976 1046 Y HN 0.073 nan 8.280 nan 0.000 0.505 1047 D N -0.638 119.764 120.400 0.004 0.000 2.097 1047 D HA -0.168 4.474 4.640 0.004 0.000 0.195 1047 D C 2.114 178.196 176.300 -0.365 0.000 0.989 1047 D CA 1.481 55.318 54.000 -0.271 0.000 0.827 1047 D CB -0.628 40.025 40.800 -0.245 0.000 0.966 1047 D HN 0.322 nan 8.370 nan 0.000 0.456 1048 F N 1.252 121.143 119.950 -0.098 0.000 2.186 1048 F HA -0.110 4.419 4.527 0.003 0.000 0.299 1048 F C 2.430 178.161 175.800 -0.115 0.000 1.090 1048 F CA 0.637 58.581 58.000 -0.094 0.000 1.307 1048 F CB -0.253 38.691 39.000 -0.094 0.000 1.019 1048 F HN -0.187 nan 8.300 nan 0.000 0.489 1049 K N 1.253 121.694 120.400 0.068 0.000 2.000 1049 K HA -0.228 4.094 4.320 0.004 0.000 0.218 1049 K C 1.930 178.516 176.600 -0.024 0.000 1.053 1049 K CA 1.763 58.057 56.287 0.012 0.000 0.946 1049 K CB -0.446 32.077 32.500 0.038 0.000 0.723 1049 K HN 0.014 nan 8.250 nan 0.000 0.446 1050 K N -0.562 119.771 120.400 -0.111 0.000 2.077 1050 K HA -0.240 4.083 4.320 0.004 0.000 0.213 1050 K C 2.057 178.580 176.600 -0.129 0.000 1.051 1050 K CA 1.745 57.938 56.287 -0.155 0.000 0.929 1050 K CB -0.418 31.749 32.500 -0.555 0.000 0.715 1050 K HN 0.326 nan 8.250 nan 0.000 0.451 1051 A N 0.929 123.643 122.820 -0.176 0.000 1.908 1051 A HA -0.189 4.133 4.320 0.004 0.000 0.218 1051 A C 2.002 179.588 177.584 0.003 0.000 1.181 1051 A CA 1.326 53.341 52.037 -0.037 0.000 0.627 1051 A CB -0.450 18.556 19.000 0.010 0.000 0.818 1051 A HN 0.154 nan 8.150 nan 0.000 0.445 1052 L N 0.476 121.704 121.223 0.008 0.000 2.027 1052 L HA -0.134 4.208 4.340 0.004 0.000 0.206 1052 L C 1.845 178.731 176.870 0.026 0.000 1.074 1052 L CA 2.109 56.956 54.840 0.011 0.000 0.745 1052 L CB -1.243 40.808 42.059 -0.014 0.000 0.898 1052 L HN 0.431 nan 8.230 nan 0.000 0.433 1053 D N -0.569 119.863 120.400 0.053 0.000 2.221 1053 D HA -0.211 4.431 4.640 0.004 0.000 0.204 1053 D C 2.312 178.704 176.300 0.153 0.000 0.982 1053 D CA 0.912 54.983 54.000 0.119 0.000 0.857 1053 D CB -0.064 40.871 40.800 0.224 0.000 0.934 1053 D HN 0.323 nan 8.370 nan 0.000 0.475 1054 L N 0.390 121.645 121.223 0.054 0.000 2.275 1054 L HA -0.132 4.211 4.340 0.004 0.000 0.215 1054 L C 2.230 179.184 176.870 0.141 0.000 1.119 1054 L CA 0.046 54.923 54.840 0.062 0.000 0.790 1054 L CB -0.138 41.873 42.059 -0.080 0.000 0.919 1054 L HN 0.043 nan 8.230 nan 0.000 0.443 1055 L N 0.274 121.541 121.223 0.074 0.000 2.042 1055 L HA -0.226 4.117 4.340 0.004 0.000 0.210 1055 L C 2.592 179.475 176.870 0.021 0.000 1.076 1055 L CA 1.984 56.850 54.840 0.045 0.000 0.749 1055 L CB -1.193 40.877 42.059 0.018 0.000 0.893 1055 L HN 0.392 nan 8.230 nan 0.000 0.432 1056 E N -0.683 119.500 120.200 -0.028 0.000 2.333 1056 E HA -0.240 4.112 4.350 0.004 0.000 0.198 1056 E C 1.165 177.608 176.600 -0.261 0.000 1.007 1056 E CA 1.235 57.533 56.400 -0.170 0.000 0.845 1056 E CB -0.313 29.227 29.700 -0.266 0.000 0.766 1056 E HN 0.522 nan 8.360 nan 0.000 0.507 1057 Y N -0.668 119.652 120.300 0.034 0.000 2.583 1057 Y HA 0.298 4.850 4.550 0.003 0.000 0.294 1057 Y C 1.142 177.049 175.900 0.013 0.000 1.170 1057 Y CA -0.315 57.806 58.100 0.035 0.000 1.265 1057 Y CB 0.081 38.665 38.460 0.206 0.000 1.119 1057 Y HN 0.105 nan 8.280 nan 0.000 0.522 1058 I N -0.068 120.557 120.570 0.092 0.000 2.400 1058 I HA -0.135 4.037 4.170 0.004 0.000 0.248 1058 I C 0.346 176.477 176.117 0.024 0.000 1.109 1058 I CA 0.898 62.236 61.300 0.063 0.000 1.425 1058 I CB 0.335 38.359 38.000 0.040 0.000 1.094 1058 I HN 0.110 nan 8.210 nan 0.000 0.425 1059 D N 2.387 122.785 120.400 -0.003 0.000 3.133 1059 D HA -0.222 4.420 4.640 0.004 0.000 0.239 1059 D C 0.183 176.477 176.300 -0.010 0.000 1.136 1059 D CA 0.970 54.959 54.000 -0.018 0.000 0.898 1059 D CB -0.769 40.016 40.800 -0.025 0.000 0.959 1059 D HN 0.509 nan 8.370 nan 0.000 0.415 1066 I N 1.543 122.118 120.570 0.008 0.000 2.353 1066 I HA -0.111 4.061 4.170 0.004 0.000 0.248 1066 I C 1.777 177.900 176.117 0.010 0.000 1.119 1066 I CA 0.397 61.703 61.300 0.009 0.000 1.417 1066 I CB -0.011 37.992 38.000 0.005 0.000 1.078 1066 I HN 0.523 nan 8.210 nan 0.000 0.421 1067 N N 0.950 119.656 118.700 0.009 0.000 2.244 1067 N HA -0.168 4.574 4.740 0.004 0.000 0.183 1067 N C 1.315 176.833 175.510 0.013 0.000 1.016 1067 N CA 1.307 54.364 53.050 0.011 0.000 0.866 1067 N CB -0.167 38.327 38.487 0.011 0.000 0.980 1067 N HN 0.304 nan 8.380 nan 0.000 0.430 1068 D N 1.309 121.717 120.400 0.014 0.000 2.087 1068 D HA -0.113 4.529 4.640 0.004 0.000 0.192 1068 D C 2.226 178.537 176.300 0.018 0.000 0.993 1068 D CA 0.550 54.559 54.000 0.015 0.000 0.828 1068 D CB -0.525 40.284 40.800 0.014 0.000 0.968 1068 D HN 0.178 nan 8.370 nan 0.000 0.448 1069 L N 0.439 121.674 121.223 0.020 0.000 1.990 1069 L HA -0.256 4.087 4.340 0.004 0.000 0.213 1069 L C 2.473 179.358 176.870 0.026 0.000 1.072 1069 L CA 1.451 56.306 54.840 0.025 0.000 0.755 1069 L CB -0.470 41.604 42.059 0.026 0.000 0.889 1069 L HN 0.076 nan 8.230 nan 0.000 0.432 1070 K N 0.081 120.492 120.400 0.019 0.000 2.127 1070 K HA -0.228 4.094 4.320 0.004 0.000 0.208 1070 K C 1.992 178.599 176.600 0.012 0.000 1.047 1070 K CA 1.439 57.733 56.287 0.012 0.000 0.927 1070 K CB -0.066 32.438 32.500 0.006 0.000 0.716 1070 K HN 0.204 nan 8.250 nan 0.000 0.450 1071 L N 0.104 121.337 121.223 0.017 0.000 2.022 1071 L HA -0.118 4.224 4.340 0.004 0.000 0.204 1071 L C 2.252 179.133 176.870 0.019 0.000 1.076 1071 L CA 1.330 56.180 54.840 0.017 0.000 0.749 1071 L CB -0.463 41.608 42.059 0.019 0.000 0.903 1071 L HN 0.157 nan 8.230 nan 0.000 0.439 1072 E N 0.360 120.575 120.200 0.025 0.000 2.136 1072 E HA -0.308 4.044 4.350 0.004 0.000 0.202 1072 E C 2.054 178.685 176.600 0.052 0.000 1.019 1072 E CA 2.067 58.487 56.400 0.034 0.000 0.819 1072 E CB -0.426 29.295 29.700 0.034 0.000 0.739 1072 E HN 0.583 nan 8.360 nan 0.000 0.458 1073 I N -0.932 119.676 120.570 0.064 0.000 2.439 1073 I HA -0.161 4.011 4.170 0.004 0.000 0.251 1073 I C 1.891 178.053 176.117 0.075 0.000 1.139 1073 I CA 1.329 62.702 61.300 0.122 0.000 1.438 1073 I CB -0.061 38.014 38.000 0.125 0.000 1.085 1073 I HN 0.011 nan 8.210 nan 0.000 0.427 1074 L N -0.098 121.124 121.223 -0.003 0.000 2.044 1074 L HA -0.155 4.187 4.340 0.004 0.000 0.205 1074 L C 2.697 179.500 176.870 -0.112 0.000 1.075 1074 L CA 1.375 56.167 54.840 -0.078 0.000 0.747 1074 L CB -0.582 41.453 42.059 -0.041 0.000 0.903 1074 L HN 0.409 nan 8.230 nan 0.000 0.435 1075 C N 0.002 119.270 119.300 -0.052 0.000 2.401 1075 C HA -0.192 4.271 4.460 0.004 0.000 0.276 1075 C C 2.587 177.522 174.990 -0.091 0.000 1.233 1075 C CA 0.760 59.745 59.018 -0.055 0.000 1.753 1075 C CB -0.906 26.827 27.740 -0.012 0.000 2.029 1075 C HN 0.408 nan 8.230 nan 0.000 0.478 1076 K N 0.906 121.275 120.400 -0.052 0.000 2.439 1076 K HA 0.037 4.360 4.320 0.004 0.000 0.197 1076 K C 2.030 178.516 176.600 -0.191 0.000 1.041 1076 K CA 0.969 57.253 56.287 -0.006 0.000 0.970 1076 K CB -0.136 32.464 32.500 0.167 0.000 0.773 1076 K HN 0.538 nan 8.250 nan 0.000 0.479 1077 A N 0.906 123.386 122.820 -0.566 0.000 1.975 1077 A HA -0.010 4.312 4.320 0.004 0.000 0.215 1077 A C 1.954 179.171 177.584 -0.611 0.000 1.170 1077 A CA 0.725 52.115 52.037 -1.079 0.000 0.656 1077 A CB -0.219 18.066 19.000 -1.192 0.000 0.821 1077 A HN 0.126 nan 8.150 nan 0.000 0.449 1078 L N -0.915 120.039 121.223 -0.448 0.000 2.131 1078 L HA -0.141 4.201 4.340 0.004 0.000 0.206 1078 L C 2.653 179.357 176.870 -0.276 0.000 1.087 1078 L CA 1.074 55.638 54.840 -0.460 0.000 0.767 1078 L CB -0.651 41.192 42.059 -0.359 0.000 0.917 1078 L HN 0.364 nan 8.230 nan 0.000 0.441 1079 Q N 0.013 119.714 119.800 -0.167 0.000 2.096 1079 Q HA -0.162 4.180 4.340 0.004 0.000 0.204 1079 Q C 2.290 178.258 176.000 -0.053 0.000 0.982 1079 Q CA 1.231 56.992 55.803 -0.069 0.000 0.850 1079 Q CB -0.105 28.617 28.738 -0.028 0.000 0.901 1079 Q HN 0.386 nan 8.270 nan 0.000 0.422 1080 R N 0.620 121.076 120.500 -0.073 0.000 2.189 1080 R HA -0.053 4.289 4.340 0.004 0.000 0.218 1080 R C 1.013 177.279 176.300 -0.056 0.000 1.074 1080 R CA 0.861 56.946 56.100 -0.026 0.000 0.991 1080 R CB -0.165 30.156 30.300 0.035 0.000 0.883 1080 R HN 0.339 nan 8.270 nan 0.000 0.457 1081 D N 0.435 120.748 120.400 -0.146 0.000 2.333 1081 D HA -0.022 4.620 4.640 0.004 0.000 0.208 1081 D C 0.221 176.532 176.300 0.017 0.000 0.984 1081 D CA 0.110 54.028 54.000 -0.138 0.000 0.873 1081 D CB -0.072 40.463 40.800 -0.441 0.000 0.935 1081 D HN 0.068 nan 8.370 nan 0.000 0.521 1082 N N 0.608 119.320 118.700 0.020 0.000 2.721 1082 N HA -0.205 4.538 4.740 0.004 0.000 0.249 1082 N C 0.065 175.720 175.510 0.241 0.000 1.072 1082 N CA 0.355 53.466 53.050 0.102 0.000 0.710 1082 N CB -1.275 37.261 38.487 0.081 0.000 0.993 1082 N HN 0.495 nan 8.380 nan 0.000 0.547 1096 S N 1.403 117.003 115.700 -0.165 0.000 2.371 1096 S HA -0.034 4.438 4.470 0.004 0.000 0.221 1096 S C 1.965 176.446 174.600 -0.198 0.000 1.036 1096 S CA 2.355 60.441 58.200 -0.190 0.000 0.965 1096 S CB -0.168 62.897 63.200 -0.226 0.000 0.845 1096 S HN 0.973 nan 8.310 nan 0.000 0.475 1097 K N 1.333 121.535 120.400 -0.329 0.000 2.152 1097 K HA -0.108 4.214 4.320 0.004 0.000 0.206 1097 K C 1.652 178.388 176.600 0.227 0.000 1.048 1097 K CA 1.888 58.103 56.287 -0.120 0.000 0.933 1097 K CB -1.566 30.805 32.500 -0.214 0.000 0.721 1097 K HN 0.656 nan 8.250 nan 0.000 0.447 1098 D N 0.580 121.068 120.400 0.147 0.000 2.084 1098 D HA -0.157 4.485 4.640 0.004 0.000 0.194 1098 D C 2.411 178.827 176.300 0.195 0.000 0.990 1098 D CA 2.358 56.487 54.000 0.215 0.000 0.826 1098 D CB -0.395 40.533 40.800 0.213 0.000 0.971 1098 D HN 0.597 nan 8.370 nan 0.000 0.453 1099 S N 0.960 116.710 115.700 0.084 0.000 2.399 1099 S HA -0.146 4.326 4.470 0.004 0.000 0.231 1099 S C 2.312 176.918 174.600 0.011 0.000 1.022 1099 S CA 1.006 59.223 58.200 0.028 0.000 0.983 1099 S CB -0.931 62.241 63.200 -0.047 0.000 0.803 1099 S HN 0.559 nan 8.310 nan 0.000 0.480 1100 I N -2.391 118.167 120.570 -0.020 0.000 2.493 1100 I HA 0.007 4.179 4.170 0.004 0.000 0.254 1100 I C 1.995 178.030 176.117 -0.136 0.000 1.160 1100 I CA 1.255 62.486 61.300 -0.116 0.000 1.445 1100 I CB -0.588 37.278 38.000 -0.223 0.000 1.086 1100 I HN 0.106 nan 8.210 nan 0.000 0.433 1101 F N 1.412 121.345 119.950 -0.027 0.000 2.187 1101 F HA 0.003 4.531 4.527 0.003 0.000 0.295 1101 F C 2.484 178.284 175.800 0.001 0.000 1.091 1101 F CA 1.206 59.201 58.000 -0.008 0.000 1.308 1101 F CB -0.517 38.483 39.000 -0.000 0.000 1.030 1101 F HN -0.166 nan 8.300 nan 0.000 0.487 1102 V N 0.388 120.414 119.914 0.187 0.000 2.594 1102 V HA -0.280 3.842 4.120 0.004 0.000 0.253 1102 V C 2.524 178.659 176.094 0.068 0.000 1.069 1102 V CA 2.222 64.587 62.300 0.108 0.000 1.082 1102 V CB -1.476 30.395 31.823 0.081 0.000 0.680 1102 V HN 0.415 nan 8.190 nan 0.000 0.469 1103 K N 1.086 121.513 120.400 0.046 0.000 2.116 1103 K HA -0.002 4.320 4.320 0.004 0.000 0.203 1103 K C 1.945 178.559 176.600 0.024 0.000 1.052 1103 K CA 1.488 57.792 56.287 0.030 0.000 0.952 1103 K CB -0.800 31.708 32.500 0.014 0.000 0.729 1103 K HN 0.735 nan 8.250 nan 0.000 0.446 1104 I N -0.981 119.594 120.570 0.009 0.000 2.614 1104 I HA 0.035 4.207 4.170 0.004 0.000 0.258 1104 I C 1.077 177.211 176.117 0.029 0.000 1.189 1104 I CA -0.036 61.266 61.300 0.003 0.000 1.462 1104 I CB -0.691 37.287 38.000 -0.037 0.000 1.092 1104 I HN 0.183 nan 8.210 nan 0.000 0.442 1120 P HA -0.115 nan 4.420 nan 0.000 0.249 1120 P C 0.827 178.151 177.300 0.040 0.000 1.227 1120 P CA 0.970 64.094 63.100 0.041 0.000 0.753 1120 P CB -0.062 31.654 31.700 0.028 0.000 0.966 1121 E N -1.605 118.620 120.200 0.042 0.000 2.170 1121 E HA 0.008 4.360 4.350 0.004 0.000 0.191 1121 E C 0.526 177.151 176.600 0.041 0.000 0.981 1121 E CA 0.183 56.601 56.400 0.031 0.000 0.830 1121 E CB -0.414 29.296 29.700 0.017 0.000 0.775 1121 E HN -0.023 nan 8.360 nan 0.000 0.470 1122 V N 1.474 121.431 119.914 0.072 0.000 3.051 1122 V HA 0.378 4.500 4.120 0.004 0.000 0.306 1122 V C 0.499 176.644 176.094 0.085 0.000 1.083 1122 V CA 0.316 62.677 62.300 0.101 0.000 1.104 1122 V CB 0.786 32.744 31.823 0.224 0.000 1.027 1122 V HN 0.412 nan 8.190 nan 0.000 0.483 1123 K N 0.794 121.243 120.400 0.080 0.000 2.185 1123 K HA 0.591 4.914 4.320 0.004 0.000 0.240 1123 K C -0.111 176.524 176.600 0.059 0.000 0.983 1123 K CA -0.171 56.150 56.287 0.057 0.000 0.873 1123 K CB 1.591 34.116 32.500 0.043 0.000 1.118 1123 K HN 0.838 nan 8.250 nan 0.000 0.441 1124 D N -0.720 119.704 120.400 0.040 0.000 3.028 1124 D HA 0.187 4.829 4.640 0.004 0.000 0.205 1124 D C 2.251 178.566 176.300 0.024 0.000 1.489 1124 D CA 1.544 55.562 54.000 0.030 0.000 1.452 1124 D CB -0.439 40.372 40.800 0.018 0.000 1.052 1124 D HN 0.469 nan 8.370 nan 0.000 0.221 1125 L N 1.936 123.169 121.223 0.018 0.000 1.997 1125 L HA 0.010 4.352 4.340 0.004 0.000 0.216 1125 L C 3.344 180.225 176.870 0.017 0.000 1.074 1125 L CA 3.854 58.703 54.840 0.015 0.000 0.763 1125 L CB -2.328 39.738 42.059 0.011 0.000 0.890 1125 L HN 0.389 nan 8.230 nan 0.000 0.434 1126 L N -1.469 119.765 121.223 0.018 0.000 2.083 1126 L HA -0.224 4.118 4.340 0.004 0.000 0.209 1126 L C 2.525 179.408 176.870 0.021 0.000 1.083 1126 L CA 2.970 57.821 54.840 0.018 0.000 0.752 1126 L CB -1.635 40.434 42.059 0.018 0.000 0.899 1126 L HN 0.818 nan 8.230 nan 0.000 0.433 1127 Q N -0.358 119.458 119.800 0.027 0.000 2.047 1127 Q HA -0.320 4.022 4.340 0.004 0.000 0.211 1127 Q C 2.446 178.462 176.000 0.027 0.000 1.005 1127 Q CA 2.832 58.653 55.803 0.030 0.000 0.866 1127 Q CB -0.345 28.418 28.738 0.041 0.000 0.938 1127 Q HN 0.766 nan 8.270 nan 0.000 0.414 1128 A N 0.984 123.820 122.820 0.027 0.000 1.883 1128 A HA -0.176 4.146 4.320 0.004 0.000 0.217 1128 A C 0.749 178.345 177.584 0.020 0.000 1.186 1128 A CA 1.259 53.311 52.037 0.025 0.000 0.624 1128 A CB -0.900 18.115 19.000 0.024 0.000 0.822 1128 A HN 0.600 nan 8.150 nan 0.000 0.444 1141 E N 0.994 121.208 120.200 0.022 0.000 2.510 1141 E HA 0.117 4.469 4.350 0.004 0.000 0.202 1141 E C 1.933 178.530 176.600 -0.006 0.000 1.072 1141 E CA 1.703 58.114 56.400 0.017 0.000 0.883 1141 E CB -1.296 28.411 29.700 0.012 0.000 0.818 1141 E HN 2.059 nan 8.360 nan 0.000 0.548 1142 F N 0.141 120.076 119.950 -0.026 0.000 2.069 1142 F HA -0.022 4.507 4.527 0.004 0.000 0.298 1142 F C 2.782 178.532 175.800 -0.083 0.000 1.113 1142 F CA 1.936 59.904 58.000 -0.054 0.000 1.214 1142 F CB -0.754 38.206 39.000 -0.067 0.000 0.978 1142 F HN 0.306 nan 8.300 nan 0.000 0.474 1143 V N 0.462 120.302 119.914 -0.123 0.000 2.788 1143 V HA -0.063 4.059 4.120 0.004 0.000 0.251 1143 V C 3.046 179.088 176.094 -0.087 0.000 1.068 1143 V CA 1.227 63.404 62.300 -0.206 0.000 1.090 1143 V CB -0.189 31.331 31.823 -0.506 0.000 0.710 1143 V HN 0.793 nan 8.190 nan 0.000 0.467 1144 L N 0.504 121.736 121.223 0.014 0.000 1.990 1144 L HA -0.216 4.127 4.340 0.004 0.000 0.213 1144 L C 2.783 179.656 176.870 0.006 0.000 1.072 1144 L CA 3.505 58.385 54.840 0.068 0.000 0.755 1144 L CB -2.100 40.003 42.059 0.073 0.000 0.889 1144 L HN 0.520 nan 8.230 nan 0.000 0.432 1145 K N -0.647 119.743 120.400 -0.016 0.000 2.097 1145 K HA 0.245 4.567 4.320 0.004 0.000 0.205 1145 K C 2.579 179.149 176.600 -0.050 0.000 1.050 1145 K CA 2.270 58.539 56.287 -0.030 0.000 0.938 1145 K CB -1.403 31.081 32.500 -0.027 0.000 0.718 1145 K HN 1.297 nan 8.250 nan 0.000 0.442 1146 A N 2.284 125.064 122.820 -0.066 0.000 1.883 1146 A HA -0.254 4.069 4.320 0.004 0.000 0.217 1146 A C 2.164 179.698 177.584 -0.083 0.000 1.186 1146 A CA 1.876 53.863 52.037 -0.084 0.000 0.624 1146 A CB -0.457 18.470 19.000 -0.123 0.000 0.822 1146 A HN 0.647 nan 8.150 nan 0.000 0.444 1147 N N -1.197 117.456 118.700 -0.078 0.000 2.216 1147 N HA -0.146 4.596 4.740 0.004 0.000 0.183 1147 N C 1.724 177.155 175.510 -0.132 0.000 1.017 1147 N CA 1.898 54.889 53.050 -0.098 0.000 0.861 1147 N CB -1.018 37.429 38.487 -0.065 0.000 0.986 1147 N HN 0.678 nan 8.380 nan 0.000 0.428 1148 Y N 0.557 120.798 120.300 -0.099 0.000 2.680 1148 Y HA 0.161 4.714 4.550 0.004 0.000 0.303 1148 Y C 2.324 178.185 175.900 -0.066 0.000 1.166 1148 Y CA 1.536 59.585 58.100 -0.086 0.000 1.344 1148 Y CB -1.413 37.018 38.460 -0.049 0.000 1.002 1148 Y HN 0.425 nan 8.280 nan 0.000 0.537 1149 E N -2.132 118.028 120.200 -0.067 0.000 2.228 1149 E HA 0.088 4.441 4.350 0.004 0.000 0.197 1149 E C 2.117 178.684 176.600 -0.055 0.000 0.909 1149 E CA 0.859 57.227 56.400 -0.053 0.000 0.911 1149 E CB -1.225 28.446 29.700 -0.048 0.000 0.887 1149 E HN 1.284 nan 8.360 nan 0.000 0.481 1150 Y N -0.680 119.580 120.300 -0.067 0.000 2.403 1150 Y HA 0.105 4.657 4.550 0.004 0.000 0.291 1150 Y C 2.695 178.554 175.900 -0.069 0.000 1.143 1150 Y CA 2.529 60.592 58.100 -0.062 0.000 1.257 1150 Y CB -1.711 36.710 38.460 -0.066 0.000 0.984 1150 Y HN 0.784 nan 8.280 nan 0.000 0.550 1151 Y N -0.872 119.369 120.300 -0.098 0.000 2.184 1151 Y HA -0.020 4.532 4.550 0.004 0.000 0.290 1151 Y C 2.746 178.619 175.900 -0.044 0.000 1.129 1151 Y CA 1.829 59.871 58.100 -0.097 0.000 1.144 1151 Y CB -1.097 37.270 38.460 -0.155 0.000 0.995 1151 Y HN 0.263 nan 8.280 nan 0.000 0.513 1152 V N 0.694 120.584 119.914 -0.040 0.000 2.231 1152 V HA -0.441 3.681 4.120 0.004 0.000 0.250 1152 V C 2.992 179.077 176.094 -0.015 0.000 1.058 1152 V CA 3.384 65.671 62.300 -0.022 0.000 1.022 1152 V CB -1.647 30.163 31.823 -0.022 0.000 0.640 1152 V HN 0.800 nan 8.190 nan 0.000 0.445 1153 Q N -0.179 119.610 119.800 -0.019 0.000 2.291 1153 Q HA -0.095 4.247 4.340 0.004 0.000 0.206 1153 Q C 2.215 178.212 176.000 -0.006 0.000 0.976 1153 Q CA 2.107 57.902 55.803 -0.012 0.000 0.875 1153 Q CB -1.331 27.398 28.738 -0.015 0.000 0.927 1153 Q HN 0.765 nan 8.270 nan 0.000 0.450 1154 G N 0.091 108.887 108.800 -0.007 0.000 2.425 1154 G HA2 -0.172 3.790 3.960 0.004 0.000 0.213 1154 G HA3 -0.172 3.790 3.960 0.004 0.000 0.213 1154 G C 1.666 176.575 174.900 0.015 0.000 1.201 1154 G CA 0.750 45.853 45.100 0.006 0.000 0.799 1154 G HN 0.635 nan 8.290 nan 0.000 0.534 1155 Q N 0.291 120.101 119.800 0.016 0.000 2.170 1155 Q HA 0.038 4.380 4.340 0.004 0.000 0.203 1155 Q C 1.733 177.743 176.000 0.017 0.000 0.976 1155 Q CA 0.640 56.458 55.803 0.024 0.000 0.858 1155 Q CB -0.376 28.379 28.738 0.028 0.000 0.907 1155 Q HN 0.727 nan 8.270 nan 0.000 0.433 1156 I N 0.000 120.576 120.570 0.010 0.000 2.984 1156 I HA 0.000 4.172 4.170 0.004 0.000 0.288 1156 I CA 0.000 61.304 61.300 0.007 0.000 1.566 1156 I CB 0.000 38.002 38.000 0.003 0.000 1.214 1156 I HN 0.000 nan 8.210 nan 0.000 0.494