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 1k40_1_A DATA FIRST_RESID 921 DATA SEQUENCE NDKVYENVTG LVKAVIEMSS KIQPAPPEEY VPMVKEVGLA LRTLLATVDE DATA SEQUENCE TIPALPASTH REIEMAQKLL NSDLGELISK MKLAQQYVMT SLQQEYKKQM DATA SEQUENCE LTAAHALAVD AKNLLDVIDQ ARLKML 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 921 N HA 0.000 nan 4.740 nan 0.000 0.220 921 N C 0.000 175.535 175.510 0.042 0.000 1.280 921 N CA 0.000 53.020 53.050 -0.049 0.000 0.885 921 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 922 D N 1.224 121.646 120.400 0.037 0.000 2.380 922 D HA -0.247 4.392 4.640 -0.000 0.000 0.198 922 D C 1.580 177.953 176.300 0.122 0.000 1.027 922 D CA 1.873 55.939 54.000 0.110 0.000 0.880 922 D CB 0.242 41.079 40.800 0.062 0.000 1.064 922 D HN 0.555 nan 8.370 nan 0.000 0.465 923 K N 0.292 120.733 120.400 0.069 0.000 2.023 923 K HA -0.244 4.076 4.320 -0.000 0.000 0.227 923 K C 2.184 178.818 176.600 0.056 0.000 1.054 923 K CA 2.401 58.718 56.287 0.050 0.000 0.977 923 K CB -0.441 32.076 32.500 0.029 0.000 0.733 923 K HN 0.019 nan 8.250 nan 0.000 0.451 924 V N 0.158 120.110 119.914 0.063 0.000 2.343 924 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 924 V C 2.164 178.308 176.094 0.082 0.000 1.051 924 V CA 2.064 64.398 62.300 0.056 0.000 1.036 924 V CB -0.741 31.115 31.823 0.055 0.000 0.654 924 V HN 0.418 nan 8.190 nan 0.000 0.451 925 Y N 1.109 121.406 120.300 -0.005 0.000 2.181 925 Y HA -0.243 4.307 4.550 -0.001 0.000 0.288 925 Y C 2.673 178.570 175.900 -0.004 0.000 1.146 925 Y CA 2.225 60.323 58.100 -0.004 0.000 1.164 925 Y CB -0.200 38.259 38.460 -0.002 0.000 0.982 925 Y HN 0.365 nan 8.280 nan 0.000 0.515 926 E N -0.344 119.882 120.200 0.044 0.000 2.077 926 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 926 E C 1.703 178.249 176.600 -0.090 0.000 0.989 926 E CA 1.415 57.790 56.400 -0.041 0.000 0.800 926 E CB -0.140 29.583 29.700 0.037 0.000 0.746 926 E HN 0.513 nan 8.360 nan 0.000 0.452 927 N N 0.015 118.682 118.700 -0.055 0.000 2.354 927 N HA -0.090 4.650 4.740 -0.000 0.000 0.179 927 N C 1.825 177.285 175.510 -0.083 0.000 1.021 927 N CA 0.619 53.636 53.050 -0.056 0.000 0.887 927 N CB 0.123 38.593 38.487 -0.029 0.000 0.974 927 N HN 0.068 nan 8.380 nan 0.000 0.437 928 V N 1.195 121.043 119.914 -0.109 0.000 2.358 928 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 928 V C 2.145 178.137 176.094 -0.171 0.000 1.047 928 V CA 1.640 63.868 62.300 -0.121 0.000 1.035 928 V CB -0.791 30.964 31.823 -0.114 0.000 0.658 928 V HN 0.311 nan 8.190 nan 0.000 0.452 929 T N 0.276 114.667 114.554 -0.272 0.000 2.746 929 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 929 T C 1.903 176.513 174.700 -0.151 0.000 1.039 929 T CA 1.505 63.446 62.100 -0.265 0.000 1.142 929 T CB -0.625 68.022 68.868 -0.368 0.000 0.866 929 T HN 0.612 nan 8.240 nan 0.000 0.444 930 G N 1.267 109.995 108.800 -0.121 0.000 2.422 930 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.218 930 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.218 930 G C 1.502 176.359 174.900 -0.073 0.000 1.146 930 G CA 0.632 45.685 45.100 -0.080 0.000 0.769 930 G HN 0.403 nan 8.290 nan 0.000 0.547 931 L N 0.758 121.934 121.223 -0.078 0.000 2.072 931 L HA 0.091 4.431 4.340 -0.000 0.000 0.205 931 L C 2.898 179.719 176.870 -0.080 0.000 1.079 931 L CA 1.253 56.051 54.840 -0.070 0.000 0.752 931 L CB -0.516 41.505 42.059 -0.063 0.000 0.906 931 L HN 0.073 nan 8.230 nan 0.000 0.436 932 V N -0.140 119.721 119.914 -0.088 0.000 2.295 932 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 932 V C 2.584 178.628 176.094 -0.084 0.000 1.049 932 V CA 2.011 64.258 62.300 -0.088 0.000 1.024 932 V CB -0.704 31.071 31.823 -0.080 0.000 0.648 932 V HN 0.444 nan 8.190 nan 0.000 0.447 933 K N 0.325 120.680 120.400 -0.075 0.000 2.032 933 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 933 K C 2.343 178.908 176.600 -0.059 0.000 1.048 933 K CA 1.658 57.910 56.287 -0.059 0.000 0.927 933 K CB -0.526 31.942 32.500 -0.053 0.000 0.712 933 K HN 0.474 nan 8.250 nan 0.000 0.441 934 A N 0.998 123.780 122.820 -0.062 0.000 1.908 934 A HA -0.154 4.165 4.320 -0.000 0.000 0.218 934 A C 2.393 179.930 177.584 -0.079 0.000 1.181 934 A CA 1.651 53.652 52.037 -0.059 0.000 0.627 934 A CB -0.746 18.222 19.000 -0.054 0.000 0.818 934 A HN 0.100 nan 8.150 nan 0.000 0.445 935 V N 0.084 119.932 119.914 -0.111 0.000 2.343 935 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 935 V C 2.418 178.397 176.094 -0.191 0.000 1.051 935 V CA 2.000 64.194 62.300 -0.176 0.000 1.036 935 V CB -0.608 31.069 31.823 -0.243 0.000 0.654 935 V HN 0.580 nan 8.190 nan 0.000 0.451 936 I N 0.101 120.589 120.570 -0.137 0.000 2.226 936 I HA -0.229 3.940 4.170 -0.000 0.000 0.245 936 I C 2.482 178.575 176.117 -0.039 0.000 1.100 936 I CA 1.684 62.941 61.300 -0.071 0.000 1.374 936 I CB -0.359 37.625 38.000 -0.027 0.000 1.057 936 I HN 0.449 nan 8.210 nan 0.000 0.413 937 E N 0.307 120.482 120.200 -0.041 0.000 2.299 937 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 937 E C 2.145 178.733 176.600 -0.021 0.000 0.998 937 E CA 0.666 57.054 56.400 -0.021 0.000 0.851 937 E CB -0.141 29.549 29.700 -0.018 0.000 0.795 937 E HN 0.517 nan 8.360 nan 0.000 0.492 938 M N 1.091 120.667 119.600 -0.040 0.000 2.175 938 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 938 M C 1.851 178.131 176.300 -0.033 0.000 1.063 938 M CA 1.245 56.523 55.300 -0.036 0.000 1.119 938 M CB 0.070 32.637 32.600 -0.056 0.000 1.377 938 M HN -0.046 nan 8.290 nan 0.000 0.415 939 S N 0.746 116.423 115.700 -0.040 0.000 2.423 939 S HA -0.090 4.379 4.470 -0.000 0.000 0.231 939 S C 1.871 176.486 174.600 0.026 0.000 1.014 939 S CA 1.486 59.687 58.200 0.003 0.000 0.965 939 S CB -0.264 62.970 63.200 0.057 0.000 0.785 939 S HN 0.731 nan 8.310 nan 0.000 0.495 940 S N 1.980 117.691 115.700 0.019 0.000 2.406 940 S HA 0.028 4.498 4.470 -0.000 0.000 0.228 940 S C 1.472 176.087 174.600 0.026 0.000 1.020 940 S CA 0.623 58.837 58.200 0.024 0.000 0.965 940 S CB -0.281 62.930 63.200 0.018 0.000 0.798 940 S HN 0.448 nan 8.310 nan 0.000 0.488 941 K N 0.672 121.087 120.400 0.025 0.000 2.426 941 K HA 0.353 4.673 4.320 -0.000 0.000 0.193 941 K C 1.621 178.258 176.600 0.063 0.000 1.028 941 K CA 0.149 56.461 56.287 0.042 0.000 1.047 941 K CB -0.188 32.337 32.500 0.042 0.000 0.821 941 K HN 0.376 nan 8.250 nan 0.000 0.513 942 I N 1.116 121.706 120.570 0.034 0.000 2.113 942 I HA -0.327 3.843 4.170 -0.000 0.000 0.238 942 I C 2.630 178.799 176.117 0.085 0.000 1.070 942 I CA 1.263 62.576 61.300 0.021 0.000 1.332 942 I CB -0.233 37.733 38.000 -0.056 0.000 1.044 942 I HN 0.156 nan 8.210 nan 0.000 0.402 943 Q N 1.259 121.095 119.800 0.061 0.000 2.014 943 Q HA -0.184 4.156 4.340 -0.000 0.000 0.207 943 Q C -0.462 175.589 176.000 0.085 0.000 0.993 943 Q CA 2.425 58.269 55.803 0.067 0.000 0.850 943 Q CB -1.595 27.169 28.738 0.043 0.000 0.916 943 Q HN 0.313 nan 8.270 nan 0.000 0.417 944 P HA 0.019 nan 4.420 nan 0.000 0.215 944 P C -0.438 176.906 177.300 0.074 0.000 1.157 944 P CA 1.455 64.592 63.100 0.062 0.000 0.859 944 P CB -0.485 31.244 31.700 0.048 0.000 0.786 945 A N 1.280 124.161 122.820 0.102 0.000 2.462 945 A HA 0.345 4.665 4.320 -0.000 0.000 0.243 945 A C -1.947 175.693 177.584 0.092 0.000 1.076 945 A CA -0.878 51.223 52.037 0.107 0.000 0.773 945 A CB -1.019 18.080 19.000 0.166 0.000 1.010 945 A HN 0.106 nan 8.150 nan 0.000 0.493 946 P HA 0.182 nan 4.420 nan 0.000 0.282 946 P C -1.984 174.913 177.300 -0.673 0.000 1.286 946 P CA -1.129 61.841 63.100 -0.217 0.000 0.777 946 P CB -0.275 31.320 31.700 -0.174 0.000 1.184 947 P HA -0.080 nan 4.420 nan 0.000 0.215 947 P C 1.161 178.096 177.300 -0.610 0.000 1.157 947 P CA 1.437 63.779 63.100 -1.264 0.000 0.856 947 P CB -0.238 31.106 31.700 -0.593 0.000 0.786 948 E N -0.167 119.839 120.200 -0.323 0.000 2.339 948 E HA -0.203 4.147 4.350 -0.000 0.000 0.201 948 E C 1.555 178.092 176.600 -0.104 0.000 1.015 948 E CA 0.934 57.238 56.400 -0.161 0.000 0.841 948 E CB -0.579 29.053 29.700 -0.114 0.000 0.754 948 E HN 0.431 nan 8.360 nan 0.000 0.508 949 E N -1.241 118.882 120.200 -0.128 0.000 2.651 949 E HA 0.044 4.394 4.350 -0.000 0.000 0.208 949 E C 0.342 177.055 176.600 0.189 0.000 0.997 949 E CA -0.225 56.182 56.400 0.012 0.000 1.020 949 E CB 0.227 29.941 29.700 0.023 0.000 1.052 949 E HN 0.461 nan 8.360 nan 0.000 0.465 950 Y N -0.947 119.354 120.300 0.002 0.000 2.266 950 Y HA -0.101 4.449 4.550 -0.001 0.000 0.294 950 Y C 2.288 178.187 175.900 -0.001 0.000 1.127 950 Y CA 0.233 58.336 58.100 0.005 0.000 1.140 950 Y CB 0.474 38.939 38.460 0.009 0.000 1.071 950 Y HN -0.040 nan 8.280 nan 0.000 0.525 951 V N 1.017 121.022 119.914 0.152 0.000 2.324 951 V HA -0.251 3.869 4.120 -0.000 0.000 0.250 951 V C -0.856 175.270 176.094 0.054 0.000 1.060 951 V CA 2.010 64.356 62.300 0.077 0.000 1.042 951 V CB -1.801 30.049 31.823 0.045 0.000 0.650 951 V HN 0.270 nan 8.190 nan 0.000 0.450 952 P HA -0.168 nan 4.420 nan 0.000 0.215 952 P C 2.006 179.325 177.300 0.032 0.000 1.153 952 P CA 1.669 64.789 63.100 0.035 0.000 0.853 952 P CB -0.100 31.620 31.700 0.034 0.000 0.788 953 M N -1.323 118.307 119.600 0.050 0.000 2.067 953 M HA -0.144 4.336 4.480 -0.000 0.000 0.260 953 M C 1.956 178.260 176.300 0.007 0.000 1.069 953 M CA 1.731 57.049 55.300 0.030 0.000 1.117 953 M CB -0.974 31.650 32.600 0.041 0.000 1.334 953 M HN -0.207 nan 8.290 nan 0.000 0.407 954 V N 0.528 120.448 119.914 0.012 0.000 2.515 954 V HA -0.261 3.859 4.120 -0.000 0.000 0.250 954 V C 2.289 178.382 176.094 -0.003 0.000 1.058 954 V CA 1.774 64.072 62.300 -0.004 0.000 1.064 954 V CB -0.895 30.929 31.823 0.001 0.000 0.675 954 V HN 0.489 nan 8.190 nan 0.000 0.461 955 K N 0.515 120.919 120.400 0.006 0.000 2.032 955 K HA -0.249 4.071 4.320 -0.000 0.000 0.209 955 K C 2.091 178.688 176.600 -0.004 0.000 1.048 955 K CA 2.051 58.340 56.287 0.002 0.000 0.927 955 K CB -0.182 32.322 32.500 0.007 0.000 0.712 955 K HN 0.552 nan 8.250 nan 0.000 0.441 956 E N 0.163 120.360 120.200 -0.004 0.000 2.058 956 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 956 E C 2.041 178.630 176.600 -0.019 0.000 0.997 956 E CA 1.553 57.947 56.400 -0.010 0.000 0.801 956 E CB 0.001 29.696 29.700 -0.009 0.000 0.746 956 E HN 0.140 nan 8.360 nan 0.000 0.450 957 V N 0.701 120.600 119.914 -0.024 0.000 2.407 957 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 957 V C 2.311 178.388 176.094 -0.028 0.000 1.055 957 V CA 1.946 64.226 62.300 -0.034 0.000 1.049 957 V CB -0.864 30.933 31.823 -0.043 0.000 0.662 957 V HN 0.411 nan 8.190 nan 0.000 0.455 958 G N -0.319 108.468 108.800 -0.021 0.000 2.418 958 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 958 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 958 G C 1.574 176.465 174.900 -0.016 0.000 1.158 958 G CA 0.788 45.877 45.100 -0.017 0.000 0.771 958 G HN 0.467 nan 8.290 nan 0.000 0.545 959 L N 0.583 121.797 121.223 -0.015 0.000 2.093 959 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 959 L C 3.357 180.217 176.870 -0.018 0.000 1.085 959 L CA 0.897 55.729 54.840 -0.014 0.000 0.755 959 L CB -0.342 41.710 42.059 -0.012 0.000 0.904 959 L HN 0.307 nan 8.230 nan 0.000 0.435 960 A N -0.262 122.545 122.820 -0.022 0.000 1.969 960 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 960 A C 2.292 179.859 177.584 -0.028 0.000 1.169 960 A CA 1.109 53.130 52.037 -0.027 0.000 0.635 960 A CB -0.497 18.483 19.000 -0.034 0.000 0.810 960 A HN 0.361 nan 8.150 nan 0.000 0.445 961 L N -0.771 120.436 121.223 -0.027 0.000 2.027 961 L HA -0.132 4.208 4.340 -0.000 0.000 0.206 961 L C 2.717 179.575 176.870 -0.020 0.000 1.074 961 L CA 1.464 56.289 54.840 -0.025 0.000 0.745 961 L CB -0.470 41.575 42.059 -0.023 0.000 0.898 961 L HN 0.413 nan 8.230 nan 0.000 0.433 962 R N -0.959 119.531 120.500 -0.017 0.000 2.091 962 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 962 R C 2.054 178.344 176.300 -0.015 0.000 1.136 962 R CA 1.999 58.090 56.100 -0.015 0.000 0.959 962 R CB -0.539 29.754 30.300 -0.012 0.000 0.856 962 R HN 0.392 nan 8.270 nan 0.000 0.437 963 T N 1.635 116.179 114.554 -0.016 0.000 2.788 963 T HA -0.127 4.222 4.350 -0.000 0.000 0.268 963 T C 1.702 176.392 174.700 -0.017 0.000 1.044 963 T CA 1.083 63.174 62.100 -0.016 0.000 1.139 963 T CB -0.172 68.686 68.868 -0.017 0.000 0.867 963 T HN 0.105 nan 8.240 nan 0.000 0.454 964 L N 0.920 122.131 121.223 -0.020 0.000 2.056 964 L HA 0.090 4.430 4.340 -0.000 0.000 0.207 964 L C 2.110 178.970 176.870 -0.018 0.000 1.078 964 L CA 1.546 56.374 54.840 -0.021 0.000 0.749 964 L CB -0.676 41.367 42.059 -0.027 0.000 0.901 964 L HN 0.231 nan 8.230 nan 0.000 0.433 965 L N -0.456 120.757 121.223 -0.018 0.000 2.046 965 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 965 L C 2.690 179.549 176.870 -0.018 0.000 1.077 965 L CA 1.209 56.038 54.840 -0.017 0.000 0.747 965 L CB -1.019 41.031 42.059 -0.016 0.000 0.896 965 L HN 0.398 nan 8.230 nan 0.000 0.432 966 A N -0.497 122.313 122.820 -0.016 0.000 1.930 966 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 966 A C 2.336 179.910 177.584 -0.016 0.000 1.175 966 A CA 2.146 54.174 52.037 -0.015 0.000 0.627 966 A CB -0.791 18.202 19.000 -0.012 0.000 0.815 966 A HN 0.380 nan 8.150 nan 0.000 0.443 967 T N -0.485 114.061 114.554 -0.014 0.000 2.867 967 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 967 T C 1.808 176.499 174.700 -0.014 0.000 1.057 967 T CA 1.499 63.592 62.100 -0.011 0.000 1.136 967 T CB -0.237 68.627 68.868 -0.007 0.000 0.874 967 T HN 0.172 nan 8.240 nan 0.000 0.466 968 V N 1.774 121.677 119.914 -0.019 0.000 2.488 968 V HA -0.104 4.016 4.120 -0.000 0.000 0.246 968 V C 2.305 178.373 176.094 -0.043 0.000 1.046 968 V CA 1.378 63.662 62.300 -0.026 0.000 1.053 968 V CB -0.458 31.350 31.823 -0.025 0.000 0.679 968 V HN 0.387 nan 8.190 nan 0.000 0.458 969 D N 0.100 120.476 120.400 -0.040 0.000 2.123 969 D HA -0.219 4.420 4.640 -0.000 0.000 0.196 969 D C 2.137 178.408 176.300 -0.049 0.000 0.992 969 D CA 1.528 55.498 54.000 -0.050 0.000 0.833 969 D CB -0.137 40.643 40.800 -0.034 0.000 0.954 969 D HN 0.556 nan 8.370 nan 0.000 0.455 970 E N -0.268 119.913 120.200 -0.032 0.000 2.265 970 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 970 E C 1.246 177.831 176.600 -0.026 0.000 0.996 970 E CA 0.946 57.331 56.400 -0.024 0.000 0.832 970 E CB 0.228 29.920 29.700 -0.014 0.000 0.756 970 E HN 0.129 nan 8.360 nan 0.000 0.491 971 T N 0.415 114.949 114.554 -0.033 0.000 3.054 971 T HA 0.088 4.438 4.350 -0.000 0.000 0.259 971 T C 1.741 176.407 174.700 -0.057 0.000 1.092 971 T CA 0.068 62.150 62.100 -0.030 0.000 1.121 971 T CB 0.067 68.924 68.868 -0.019 0.000 0.912 971 T HN 0.150 nan 8.240 nan 0.000 0.489 972 I N 2.369 122.873 120.570 -0.110 0.000 2.091 972 I HA -0.159 4.011 4.170 -0.000 0.000 0.239 972 I C -0.412 175.581 176.117 -0.207 0.000 1.061 972 I CA 1.475 62.630 61.300 -0.241 0.000 1.317 972 I CB -1.525 36.262 38.000 -0.354 0.000 1.031 972 I HN 0.165 nan 8.210 nan 0.000 0.401 973 P HA -0.195 nan 4.420 nan 0.000 0.220 973 P C 0.949 178.291 177.300 0.069 0.000 1.144 973 P CA 1.865 64.985 63.100 0.033 0.000 0.800 973 P CB -0.081 31.633 31.700 0.022 0.000 0.772 974 A N -1.112 121.729 122.820 0.034 0.000 2.278 974 A HA 0.229 4.549 4.320 -0.000 0.000 0.212 974 A C 1.043 178.663 177.584 0.060 0.000 1.213 974 A CA 0.064 52.126 52.037 0.041 0.000 0.840 974 A CB -0.608 18.404 19.000 0.020 0.000 0.866 974 A HN 0.151 nan 8.150 nan 0.000 0.489 975 L N 0.660 121.945 121.223 0.104 0.000 2.333 975 L HA 0.402 4.742 4.340 -0.000 0.000 0.269 975 L C -2.301 174.696 176.870 0.211 0.000 1.010 975 L CA -2.665 52.253 54.840 0.130 0.000 0.818 975 L CB 1.756 43.877 42.059 0.104 0.000 1.306 975 L HN -0.020 nan 8.230 nan 0.000 0.430 976 P HA -0.089 nan 4.420 nan 0.000 0.261 976 P C 0.237 177.500 177.300 -0.062 0.000 1.173 976 P CA 0.088 63.207 63.100 0.033 0.000 0.760 976 P CB 0.888 32.598 31.700 0.017 0.000 0.783 977 A N 3.686 126.344 122.820 -0.270 0.000 2.131 977 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 977 A C 2.042 179.350 177.584 -0.459 0.000 1.158 977 A CA 1.834 53.432 52.037 -0.731 0.000 0.665 977 A CB -1.205 17.538 19.000 -0.428 0.000 0.795 977 A HN 0.656 nan 8.150 nan 0.000 0.460 978 S N -1.014 114.578 115.700 -0.180 0.000 2.562 978 S HA -0.049 4.420 4.470 -0.000 0.000 0.221 978 S C 1.481 176.076 174.600 -0.008 0.000 0.975 978 S CA 1.163 59.315 58.200 -0.080 0.000 0.918 978 S CB -0.706 62.467 63.200 -0.044 0.000 0.772 978 S HN 0.740 nan 8.310 nan 0.000 0.531 979 T N -2.072 112.512 114.554 0.050 0.000 3.022 979 T HA 0.199 4.549 4.350 -0.000 0.000 0.250 979 T C 1.329 176.149 174.700 0.199 0.000 1.060 979 T CA 0.133 62.303 62.100 0.116 0.000 1.013 979 T CB -0.414 68.525 68.868 0.117 0.000 0.982 979 T HN 0.332 nan 8.240 nan 0.000 0.508 980 H N 2.290 121.362 119.070 0.004 0.000 2.265 980 H HA 0.097 4.653 4.556 -0.000 0.000 0.295 980 H C 2.556 177.887 175.328 0.004 0.000 1.084 980 H CA 1.762 57.813 56.048 0.004 0.000 1.261 980 H CB -0.340 29.424 29.762 0.004 0.000 1.360 980 H HN 0.287 nan 8.280 nan 0.000 0.487 981 R N 0.450 121.039 120.500 0.147 0.000 2.103 981 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 981 R C 2.250 178.581 176.300 0.052 0.000 1.142 981 R CA 1.933 58.078 56.100 0.076 0.000 0.960 981 R CB -0.148 30.182 30.300 0.049 0.000 0.858 981 R HN 0.513 nan 8.270 nan 0.000 0.439 982 E N 0.143 120.374 120.200 0.052 0.000 2.072 982 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 982 E C 1.986 178.604 176.600 0.030 0.000 0.985 982 E CA 1.127 57.548 56.400 0.036 0.000 0.801 982 E CB -0.073 29.647 29.700 0.034 0.000 0.750 982 E HN 0.328 nan 8.360 nan 0.000 0.452 983 I N 1.200 121.790 120.570 0.034 0.000 2.226 983 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 983 I C 2.129 178.248 176.117 0.004 0.000 1.100 983 I CA 1.302 62.610 61.300 0.013 0.000 1.374 983 I CB -0.308 37.689 38.000 -0.006 0.000 1.057 983 I HN 0.117 nan 8.210 nan 0.000 0.413 984 E N 0.225 120.430 120.200 0.009 0.000 2.077 984 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 984 E C 2.226 178.831 176.600 0.008 0.000 0.989 984 E CA 1.252 57.656 56.400 0.005 0.000 0.800 984 E CB -0.110 29.600 29.700 0.017 0.000 0.746 984 E HN 0.290 nan 8.360 nan 0.000 0.452 985 M N 0.418 120.026 119.600 0.014 0.000 2.080 985 M HA -0.143 4.337 4.480 -0.000 0.000 0.260 985 M C 2.349 178.654 176.300 0.008 0.000 1.068 985 M CA 1.576 56.883 55.300 0.012 0.000 1.109 985 M CB -1.172 31.437 32.600 0.015 0.000 1.342 985 M HN 0.145 nan 8.290 nan 0.000 0.405 986 A N -0.847 121.978 122.820 0.008 0.000 2.015 986 A HA -0.186 4.133 4.320 -0.000 0.000 0.219 986 A C 2.098 179.683 177.584 0.002 0.000 1.163 986 A CA 1.384 53.425 52.037 0.006 0.000 0.646 986 A CB -0.587 18.418 19.000 0.008 0.000 0.806 986 A HN 0.651 nan 8.150 nan 0.000 0.448 987 Q N -0.314 119.485 119.800 -0.001 0.000 2.083 987 Q HA -0.133 4.207 4.340 -0.000 0.000 0.198 987 Q C 1.942 177.940 176.000 -0.004 0.000 0.969 987 Q CA 1.528 57.328 55.803 -0.005 0.000 0.838 987 Q CB -0.178 28.554 28.738 -0.010 0.000 0.900 987 Q HN 0.658 nan 8.270 nan 0.000 0.436 988 K N 0.487 120.887 120.400 -0.001 0.000 2.097 988 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 988 K C 2.033 178.634 176.600 0.001 0.000 1.050 988 K CA 0.716 57.003 56.287 0.000 0.000 0.938 988 K CB -0.151 32.351 32.500 0.003 0.000 0.718 988 K HN 0.051 nan 8.250 nan 0.000 0.442 989 L N 1.609 122.834 121.223 0.002 0.000 2.042 989 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 989 L C 1.816 178.687 176.870 0.000 0.000 1.076 989 L CA 1.600 56.441 54.840 0.003 0.000 0.749 989 L CB -0.402 41.660 42.059 0.004 0.000 0.893 989 L HN 0.136 nan 8.230 nan 0.000 0.432 990 L N -0.517 120.704 121.223 -0.002 0.000 2.083 990 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 990 L C 2.363 179.229 176.870 -0.007 0.000 1.083 990 L CA 1.135 55.972 54.840 -0.006 0.000 0.752 990 L CB -0.787 41.267 42.059 -0.010 0.000 0.899 990 L HN 0.380 nan 8.230 nan 0.000 0.433 991 N N -0.390 118.307 118.700 -0.005 0.000 2.120 991 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 991 N C 2.046 177.555 175.510 -0.003 0.000 1.024 991 N CA 1.510 54.557 53.050 -0.005 0.000 0.852 991 N CB -0.187 38.297 38.487 -0.004 0.000 1.003 991 N HN 0.177 nan 8.380 nan 0.000 0.424 992 S N 1.109 116.808 115.700 -0.001 0.000 2.368 992 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 992 S C 1.274 175.874 174.600 0.001 0.000 1.030 992 S CA 1.067 59.267 58.200 0.001 0.000 0.999 992 S CB -0.254 62.947 63.200 0.003 0.000 0.844 992 S HN 0.313 nan 8.310 nan 0.000 0.459 993 D N 1.224 121.624 120.400 0.000 0.000 2.123 993 D HA -0.079 4.561 4.640 -0.000 0.000 0.196 993 D C 1.877 178.175 176.300 -0.004 0.000 0.992 993 D CA 0.619 54.619 54.000 -0.000 0.000 0.833 993 D CB -0.488 40.311 40.800 -0.002 0.000 0.954 993 D HN 0.223 nan 8.370 nan 0.000 0.455 994 L N 0.706 121.925 121.223 -0.007 0.000 2.083 994 L HA 0.004 4.344 4.340 -0.000 0.000 0.209 994 L C 2.117 178.983 176.870 -0.006 0.000 1.083 994 L CA 2.024 56.858 54.840 -0.010 0.000 0.752 994 L CB -0.904 41.149 42.059 -0.011 0.000 0.899 994 L HN 0.052 nan 8.230 nan 0.000 0.433 995 G N -1.135 107.663 108.800 -0.003 0.000 2.402 995 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.216 995 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.216 995 G C 1.473 176.373 174.900 0.001 0.000 1.162 995 G CA 0.815 45.915 45.100 -0.001 0.000 0.777 995 G HN 0.481 nan 8.290 nan 0.000 0.539 996 E N 0.067 120.269 120.200 0.003 0.000 2.110 996 E HA -0.110 4.239 4.350 -0.000 0.000 0.193 996 E C 2.276 178.880 176.600 0.006 0.000 0.988 996 E CA 0.841 57.245 56.400 0.007 0.000 0.804 996 E CB -0.392 29.314 29.700 0.010 0.000 0.745 996 E HN 0.291 nan 8.360 nan 0.000 0.458 997 L N 0.445 121.668 121.223 0.000 0.000 1.994 997 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 997 L C 2.178 179.044 176.870 -0.008 0.000 1.071 997 L CA 1.778 56.615 54.840 -0.006 0.000 0.745 997 L CB -0.591 41.458 42.059 -0.016 0.000 0.892 997 L HN 0.291 nan 8.230 nan 0.000 0.431 998 I N -0.781 119.785 120.570 -0.006 0.000 2.264 998 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 998 I C 2.698 178.814 176.117 -0.001 0.000 1.111 998 I CA 1.472 62.771 61.300 -0.002 0.000 1.382 998 I CB -0.523 37.476 38.000 -0.001 0.000 1.060 998 I HN 0.457 nan 8.210 nan 0.000 0.418 999 S N 0.909 116.608 115.700 -0.002 0.000 2.368 999 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 999 S C 2.125 176.717 174.600 -0.013 0.000 1.030 999 S CA 1.298 59.495 58.200 -0.005 0.000 0.999 999 S CB -0.034 63.166 63.200 0.000 0.000 0.844 999 S HN 0.247 nan 8.310 nan 0.000 0.459 1000 K N 1.043 121.444 120.400 0.001 0.000 2.155 1000 K HA 0.039 4.358 4.320 -0.000 0.000 0.203 1000 K C 2.168 178.767 176.600 -0.001 0.000 1.052 1000 K CA 1.047 57.342 56.287 0.014 0.000 0.948 1000 K CB -0.722 31.808 32.500 0.051 0.000 0.728 1000 K HN 0.543 nan 8.250 nan 0.000 0.448 1001 M N 1.206 120.803 119.600 -0.003 0.000 2.159 1001 M HA -0.194 4.286 4.480 -0.000 0.000 0.263 1001 M C 1.678 178.010 176.300 0.053 0.000 1.063 1001 M CA 1.666 56.974 55.300 0.013 0.000 1.110 1001 M CB -0.032 32.574 32.600 0.011 0.000 1.374 1001 M HN -0.016 nan 8.290 nan 0.000 0.411 1002 K N 0.421 120.828 120.400 0.013 0.000 2.063 1002 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 1002 K C 1.925 178.514 176.600 -0.018 0.000 1.048 1002 K CA 1.492 57.779 56.287 0.000 0.000 0.928 1002 K CB -0.365 32.125 32.500 -0.016 0.000 0.713 1002 K HN 0.402 nan 8.250 nan 0.000 0.442 1003 L N 0.357 121.533 121.223 -0.079 0.000 2.046 1003 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 1003 L C 2.474 179.334 176.870 -0.017 0.000 1.077 1003 L CA 1.145 55.874 54.840 -0.185 0.000 0.747 1003 L CB -0.492 41.118 42.059 -0.750 0.000 0.896 1003 L HN 0.216 nan 8.230 nan 0.000 0.432 1004 A N -1.245 121.635 122.820 0.099 0.000 2.119 1004 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 1004 A C 2.202 179.973 177.584 0.313 0.000 1.153 1004 A CA 0.909 53.139 52.037 0.322 0.000 0.692 1004 A CB -0.204 19.003 19.000 0.347 0.000 0.799 1004 A HN 0.450 nan 8.150 nan 0.000 0.458 1005 Q N -1.378 118.528 119.800 0.177 0.000 2.089 1005 Q HA -0.159 4.180 4.340 -0.000 0.000 0.195 1005 Q C 2.287 178.242 176.000 -0.074 0.000 0.963 1005 Q CA 1.524 57.355 55.803 0.047 0.000 0.834 1005 Q CB -0.054 28.701 28.738 0.028 0.000 0.906 1005 Q HN 0.740 nan 8.270 nan 0.000 0.452 1006 Q N -0.106 119.595 119.800 -0.165 0.000 2.083 1006 Q HA -0.091 4.249 4.340 -0.000 0.000 0.198 1006 Q C -0.367 175.292 176.000 -0.569 0.000 0.969 1006 Q CA 1.230 56.768 55.803 -0.442 0.000 0.838 1006 Q CB 0.157 28.476 28.738 -0.699 0.000 0.900 1006 Q HN 0.273 nan 8.270 nan 0.000 0.436 1007 Y N 0.265 120.585 120.300 0.034 0.000 2.700 1007 Y HA 0.294 4.844 4.550 -0.000 0.000 0.333 1007 Y C 0.451 176.414 175.900 0.106 0.000 1.036 1007 Y CA -0.703 57.445 58.100 0.079 0.000 1.287 1007 Y CB 1.105 39.643 38.460 0.130 0.000 1.132 1007 Y HN -0.166 nan 8.280 nan 0.000 0.510 1008 V N 2.466 122.456 119.914 0.127 0.000 3.541 1008 V HA -0.100 4.020 4.120 -0.000 0.000 0.267 1008 V C 1.117 177.276 176.094 0.109 0.000 1.213 1008 V CA 0.147 62.505 62.300 0.096 0.000 1.149 1008 V CB -0.578 31.258 31.823 0.021 0.000 0.822 1008 V HN 0.768 nan 8.190 nan 0.000 0.462 1009 M N 0.758 120.442 119.600 0.141 0.000 2.284 1009 M HA -0.030 4.450 4.480 -0.000 0.000 0.351 1009 M C 1.622 177.984 176.300 0.102 0.000 1.443 1009 M CA 0.494 55.861 55.300 0.112 0.000 1.031 1009 M CB 0.737 33.415 32.600 0.131 0.000 1.893 1009 M HN 0.317 nan 8.290 nan 0.000 0.456 1010 T N 2.214 116.809 114.554 0.069 0.000 2.592 1010 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 1010 T C 1.722 176.449 174.700 0.044 0.000 1.060 1010 T CA 2.375 64.508 62.100 0.055 0.000 1.167 1010 T CB -0.561 68.329 68.868 0.036 0.000 0.863 1010 T HN 0.954 nan 8.240 nan 0.000 0.431 1011 S N 1.950 117.668 115.700 0.030 0.000 2.383 1011 S HA -0.041 4.428 4.470 -0.000 0.000 0.229 1011 S C 2.106 176.694 174.600 -0.019 0.000 1.030 1011 S CA 1.077 59.277 58.200 -0.000 0.000 1.002 1011 S CB -0.823 62.373 63.200 -0.006 0.000 0.829 1011 S HN 0.461 nan 8.310 nan 0.000 0.467 1012 L N 0.291 121.534 121.223 0.033 0.000 2.131 1012 L HA 0.013 4.353 4.340 -0.000 0.000 0.206 1012 L C 3.192 180.139 176.870 0.129 0.000 1.087 1012 L CA 0.868 55.742 54.840 0.057 0.000 0.767 1012 L CB -0.490 41.696 42.059 0.211 0.000 0.917 1012 L HN 0.276 nan 8.230 nan 0.000 0.441 1013 Q N 0.318 120.217 119.800 0.165 0.000 2.046 1013 Q HA -0.204 4.135 4.340 -0.000 0.000 0.200 1013 Q C 2.182 178.253 176.000 0.119 0.000 0.975 1013 Q CA 1.641 57.563 55.803 0.197 0.000 0.836 1013 Q CB -0.195 28.643 28.738 0.167 0.000 0.896 1013 Q HN 0.539 nan 8.270 nan 0.000 0.428 1014 Q N -0.127 119.701 119.800 0.047 0.000 2.124 1014 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 1014 Q C 1.912 177.884 176.000 -0.046 0.000 0.977 1014 Q CA 1.459 57.268 55.803 0.010 0.000 0.850 1014 Q CB -0.063 28.671 28.738 -0.006 0.000 0.901 1014 Q HN 0.246 nan 8.270 nan 0.000 0.429 1015 E N 0.371 120.488 120.200 -0.138 0.000 2.047 1015 E HA -0.167 4.182 4.350 -0.000 0.000 0.191 1015 E C 1.356 177.773 176.600 -0.306 0.000 0.987 1015 E CA 1.461 57.688 56.400 -0.288 0.000 0.799 1015 E CB -0.249 29.149 29.700 -0.504 0.000 0.752 1015 E HN 0.484 nan 8.360 nan 0.000 0.449 1016 Y N 0.237 120.556 120.300 0.032 0.000 2.457 1016 Y HA 0.066 4.616 4.550 0.000 0.000 0.292 1016 Y C 2.151 178.050 175.900 -0.002 0.000 1.125 1016 Y CA 0.711 58.830 58.100 0.032 0.000 1.254 1016 Y CB 0.158 38.666 38.460 0.080 0.000 1.012 1016 Y HN -0.033 nan 8.280 nan 0.000 0.555 1017 K N 0.573 121.034 120.400 0.102 0.000 2.097 1017 K HA -0.201 4.119 4.320 -0.000 0.000 0.205 1017 K C 2.083 178.679 176.600 -0.007 0.000 1.050 1017 K CA 1.299 57.593 56.287 0.011 0.000 0.938 1017 K CB -0.066 32.458 32.500 0.041 0.000 0.718 1017 K HN 0.166 nan 8.250 nan 0.000 0.442 1018 K N 1.337 121.735 120.400 -0.003 0.000 2.057 1018 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 1018 K C 1.972 178.575 176.600 0.005 0.000 1.050 1018 K CA 1.441 57.721 56.287 -0.011 0.000 0.935 1018 K CB 0.110 32.588 32.500 -0.037 0.000 0.715 1018 K HN 0.144 nan 8.250 nan 0.000 0.439 1019 Q N -0.131 119.685 119.800 0.026 0.000 2.224 1019 Q HA -0.093 4.247 4.340 -0.000 0.000 0.203 1019 Q C 2.132 178.163 176.000 0.051 0.000 0.970 1019 Q CA 1.336 57.173 55.803 0.056 0.000 0.865 1019 Q CB 0.010 28.826 28.738 0.130 0.000 0.922 1019 Q HN 0.410 nan 8.270 nan 0.000 0.445 1020 M N 0.133 119.751 119.600 0.030 0.000 2.099 1020 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 1020 M C 2.248 178.548 176.300 0.000 0.000 1.067 1020 M CA 1.190 56.481 55.300 -0.015 0.000 1.124 1020 M CB -0.264 32.273 32.600 -0.106 0.000 1.353 1020 M HN 0.289 nan 8.290 nan 0.000 0.410 1021 L N -0.268 120.966 121.223 0.019 0.000 1.989 1021 L HA -0.228 4.111 4.340 -0.000 0.000 0.211 1021 L C 2.439 179.417 176.870 0.180 0.000 1.071 1021 L CA 1.608 56.505 54.840 0.095 0.000 0.749 1021 L CB -0.454 41.654 42.059 0.081 0.000 0.890 1021 L HN 0.232 nan 8.230 nan 0.000 0.431 1022 T N -0.298 114.313 114.554 0.093 0.000 2.684 1022 T HA -0.206 4.143 4.350 -0.000 0.000 0.267 1022 T C 1.777 176.530 174.700 0.088 0.000 1.036 1022 T CA 1.475 63.619 62.100 0.074 0.000 1.148 1022 T CB -0.283 68.602 68.868 0.027 0.000 0.863 1022 T HN 0.591 nan 8.240 nan 0.000 0.436 1023 A N 0.911 123.766 122.820 0.058 0.000 1.930 1023 A HA 0.259 4.579 4.320 -0.000 0.000 0.217 1023 A C 2.587 180.186 177.584 0.024 0.000 1.175 1023 A CA 1.715 53.774 52.037 0.037 0.000 0.627 1023 A CB -0.943 18.071 19.000 0.023 0.000 0.815 1023 A HN 0.510 nan 8.150 nan 0.000 0.443 1024 A N -1.112 121.715 122.820 0.011 0.000 1.902 1024 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 1024 A C 2.061 179.593 177.584 -0.087 0.000 1.181 1024 A CA 1.519 53.523 52.037 -0.056 0.000 0.623 1024 A CB -0.924 18.014 19.000 -0.104 0.000 0.818 1024 A HN 0.660 nan 8.150 nan 0.000 0.443 1025 H N -0.602 118.457 119.070 -0.018 0.000 2.423 1025 H HA -0.008 4.548 4.556 -0.000 0.000 0.297 1025 H C 2.516 177.837 175.328 -0.012 0.000 1.075 1025 H CA 1.234 57.273 56.048 -0.015 0.000 1.342 1025 H CB -0.209 29.545 29.762 -0.014 0.000 1.395 1025 H HN 0.539 nan 8.280 nan 0.000 0.530 1026 A N 1.115 123.994 122.820 0.099 0.000 1.978 1026 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 1026 A C 2.463 180.062 177.584 0.025 0.000 1.170 1026 A CA 1.130 53.199 52.037 0.053 0.000 0.636 1026 A CB -0.616 18.407 19.000 0.037 0.000 0.810 1026 A HN 0.277 nan 8.150 nan 0.000 0.448 1027 L N -0.354 120.872 121.223 0.005 0.000 2.027 1027 L HA 0.004 4.344 4.340 -0.000 0.000 0.206 1027 L C 2.677 179.534 176.870 -0.022 0.000 1.074 1027 L CA 2.122 56.953 54.840 -0.015 0.000 0.745 1027 L CB -0.845 41.194 42.059 -0.033 0.000 0.898 1027 L HN 0.321 nan 8.230 nan 0.000 0.433 1028 A N -1.251 121.548 122.820 -0.035 0.000 1.972 1028 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 1028 A C 2.231 179.813 177.584 -0.002 0.000 1.169 1028 A CA 1.927 53.943 52.037 -0.036 0.000 0.635 1028 A CB -0.991 17.971 19.000 -0.062 0.000 0.810 1028 A HN 0.318 nan 8.150 nan 0.000 0.446 1029 V N 0.359 120.285 119.914 0.021 0.000 2.548 1029 V HA -0.157 3.963 4.120 -0.000 0.000 0.249 1029 V C 1.747 177.850 176.094 0.015 0.000 1.055 1029 V CA 2.011 64.327 62.300 0.026 0.000 1.065 1029 V CB -0.563 31.282 31.823 0.037 0.000 0.681 1029 V HN 0.506 nan 8.190 nan 0.000 0.462 1030 D N 0.217 120.622 120.400 0.009 0.000 2.289 1030 D HA 0.054 4.694 4.640 -0.000 0.000 0.207 1030 D C 2.161 178.461 176.300 0.001 0.000 0.966 1030 D CA 1.178 55.182 54.000 0.006 0.000 0.868 1030 D CB 0.188 40.991 40.800 0.005 0.000 0.943 1030 D HN 0.435 nan 8.370 nan 0.000 0.514 1031 A N 1.390 124.206 122.820 -0.006 0.000 1.898 1031 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 1031 A C 2.133 179.714 177.584 -0.006 0.000 1.181 1031 A CA 1.082 53.111 52.037 -0.014 0.000 0.620 1031 A CB -0.262 18.720 19.000 -0.030 0.000 0.819 1031 A HN -0.046 nan 8.150 nan 0.000 0.442 1032 K N 0.494 120.894 120.400 -0.001 0.000 2.097 1032 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 1032 K C 1.897 178.511 176.600 0.023 0.000 1.049 1032 K CA 1.586 57.881 56.287 0.014 0.000 0.933 1032 K CB -0.490 32.021 32.500 0.018 0.000 0.717 1032 K HN 0.630 nan 8.250 nan 0.000 0.442 1033 N N 1.068 119.779 118.700 0.018 0.000 2.120 1033 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 1033 N C 2.001 177.522 175.510 0.018 0.000 1.024 1033 N CA 0.999 54.060 53.050 0.018 0.000 0.852 1033 N CB -0.098 38.397 38.487 0.015 0.000 1.003 1033 N HN 0.108 nan 8.380 nan 0.000 0.424 1034 L N 1.435 122.666 121.223 0.014 0.000 2.042 1034 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 1034 L C 2.414 179.296 176.870 0.021 0.000 1.076 1034 L CA 1.216 56.063 54.840 0.012 0.000 0.749 1034 L CB -1.106 40.956 42.059 0.004 0.000 0.893 1034 L HN 0.264 nan 8.230 nan 0.000 0.432 1035 L N -0.352 120.888 121.223 0.029 0.000 1.989 1035 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 1035 L C 2.091 178.991 176.870 0.049 0.000 1.071 1035 L CA 2.096 56.966 54.840 0.050 0.000 0.749 1035 L CB -1.162 40.942 42.059 0.075 0.000 0.890 1035 L HN 0.317 nan 8.230 nan 0.000 0.431 1036 D N -0.649 119.776 120.400 0.042 0.000 2.158 1036 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 1036 D C 2.313 178.630 176.300 0.028 0.000 0.995 1036 D CA 1.667 55.688 54.000 0.035 0.000 0.846 1036 D CB -0.343 40.475 40.800 0.030 0.000 0.941 1036 D HN 0.329 nan 8.370 nan 0.000 0.456 1037 V N 1.333 121.262 119.914 0.025 0.000 2.515 1037 V HA -0.182 3.938 4.120 -0.000 0.000 0.250 1037 V C 2.335 178.444 176.094 0.025 0.000 1.058 1037 V CA 0.843 63.157 62.300 0.023 0.000 1.064 1037 V CB -0.170 31.665 31.823 0.020 0.000 0.675 1037 V HN 0.178 nan 8.190 nan 0.000 0.461 1038 I N 0.134 120.719 120.570 0.025 0.000 2.353 1038 I HA -0.126 4.044 4.170 -0.000 0.000 0.248 1038 I C 2.220 178.352 176.117 0.025 0.000 1.119 1038 I CA 1.356 62.671 61.300 0.024 0.000 1.417 1038 I CB -1.237 36.779 38.000 0.026 0.000 1.078 1038 I HN 0.338 nan 8.210 nan 0.000 0.421 1039 D N 0.783 121.199 120.400 0.026 0.000 2.117 1039 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 1039 D C 2.222 178.532 176.300 0.016 0.000 0.982 1039 D CA 0.975 54.986 54.000 0.019 0.000 0.828 1039 D CB -0.183 40.628 40.800 0.018 0.000 0.967 1039 D HN 0.442 nan 8.370 nan 0.000 0.464 1040 Q N 0.546 120.357 119.800 0.019 0.000 2.061 1040 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 1040 Q C 2.244 178.257 176.000 0.020 0.000 0.984 1040 Q CA 1.530 57.343 55.803 0.018 0.000 0.846 1040 Q CB -0.153 28.596 28.738 0.019 0.000 0.902 1040 Q HN 0.221 nan 8.270 nan 0.000 0.421 1041 A N 1.119 123.955 122.820 0.026 0.000 1.930 1041 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 1041 A C 1.987 179.588 177.584 0.030 0.000 1.175 1041 A CA 1.211 53.269 52.037 0.034 0.000 0.627 1041 A CB -0.327 18.700 19.000 0.046 0.000 0.815 1041 A HN 0.203 nan 8.150 nan 0.000 0.443 1042 R N -0.804 119.710 120.500 0.023 0.000 2.092 1042 R HA 0.058 4.398 4.340 -0.000 0.000 0.231 1042 R C 1.922 178.230 176.300 0.013 0.000 1.119 1042 R CA 1.173 57.283 56.100 0.017 0.000 0.970 1042 R CB -0.388 29.919 30.300 0.012 0.000 0.864 1042 R HN 0.475 nan 8.270 nan 0.000 0.440 1043 L N 0.662 121.891 121.223 0.011 0.000 2.291 1043 L HA -0.119 4.221 4.340 -0.000 0.000 0.214 1043 L C 2.207 179.082 176.870 0.008 0.000 1.120 1043 L CA 0.882 55.726 54.840 0.007 0.000 0.799 1043 L CB -0.076 41.987 42.059 0.006 0.000 0.925 1043 L HN 0.027 nan 8.230 nan 0.000 0.446 1044 K N 0.384 120.792 120.400 0.013 0.000 2.442 1044 K HA -0.095 4.225 4.320 -0.000 0.000 0.198 1044 K C 1.651 178.258 176.600 0.011 0.000 1.042 1044 K CA 1.103 57.397 56.287 0.012 0.000 0.958 1044 K CB -0.032 32.477 32.500 0.016 0.000 0.766 1044 K HN 0.238 nan 8.250 nan 0.000 0.474 1045 M N 0.567 120.174 119.600 0.012 0.000 2.628 1045 M HA 0.079 4.559 4.480 -0.000 0.000 0.232 1045 M C -0.062 176.242 176.300 0.007 0.000 1.128 1045 M CA 0.205 55.511 55.300 0.011 0.000 1.040 1045 M CB 0.054 32.662 32.600 0.014 0.000 1.608 1045 M HN 0.037 nan 8.290 nan 0.000 0.507 1046 L N 0.000 121.226 121.223 0.005 0.000 2.949 1046 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1046 L CA 0.000 54.842 54.840 0.003 0.000 0.813 1046 L CB 0.000 42.060 42.059 0.002 0.000 0.961 1046 L HN 0.000 nan 8.230 nan 0.000 0.502