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 2ra7_1_A DATA FIRST_RESID 921 DATA SEQUENCE NDKVYENVTG LVKAVIEMSS KIQPAPPEEY VPMVKEVGLA LRTLLATVDE DATA SEQUENCE TIPLLPASTH REIEMAQKLL NSDLGELINK MKLAQQYVMT SLQQEYKKQM DATA SEQUENCE LTAAHALAVD AKNLLDVIDQ ARLKMLGQ 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 0.000 175.557 175.510 0.078 0.000 1.280 921 N CA 0.000 53.075 53.050 0.042 0.000 0.885 921 N CB 0.000 38.522 38.487 0.058 0.000 1.341 922 D N 1.757 122.190 120.400 0.055 0.000 2.081 922 D HA -0.133 4.517 4.640 0.018 0.000 0.194 922 D C 1.589 177.955 176.300 0.110 0.000 0.986 922 D CA 1.706 55.752 54.000 0.076 0.000 0.837 922 D CB 0.363 41.187 40.800 0.041 0.000 0.985 922 D HN 0.406 nan 8.370 nan 0.000 0.448 923 K N 0.100 120.539 120.400 0.066 0.000 2.097 923 K HA -0.093 4.237 4.320 0.018 0.000 0.206 923 K C 2.300 178.928 176.600 0.047 0.000 1.049 923 K CA 1.080 57.396 56.287 0.049 0.000 0.933 923 K CB -0.411 32.105 32.500 0.026 0.000 0.717 923 K HN 0.132 nan 8.250 nan 0.000 0.442 924 V N 1.198 121.146 119.914 0.056 0.000 2.343 924 V HA -0.273 3.857 4.120 0.018 0.000 0.247 924 V C 2.243 178.373 176.094 0.061 0.000 1.051 924 V CA 1.694 64.021 62.300 0.045 0.000 1.036 924 V CB -0.663 31.188 31.823 0.047 0.000 0.654 924 V HN 0.260 nan 8.190 nan 0.000 0.451 925 Y N 1.275 121.571 120.300 -0.006 0.000 2.128 925 Y HA -0.240 4.317 4.550 0.013 0.000 0.284 925 Y C 2.694 178.590 175.900 -0.007 0.000 1.154 925 Y CA 2.100 60.197 58.100 -0.006 0.000 1.149 925 Y CB -0.050 38.407 38.460 -0.004 0.000 0.976 925 Y HN 0.283 nan 8.280 nan 0.000 0.505 926 E N 0.141 120.331 120.200 -0.017 0.000 2.077 926 E HA -0.202 4.158 4.350 0.018 0.000 0.193 926 E C 1.765 178.289 176.600 -0.127 0.000 0.989 926 E CA 1.266 57.612 56.400 -0.090 0.000 0.800 926 E CB -0.444 29.267 29.700 0.019 0.000 0.746 926 E HN 0.588 nan 8.360 nan 0.000 0.452 927 N N 0.752 119.404 118.700 -0.079 0.000 2.142 927 N HA -0.096 4.655 4.740 0.018 0.000 0.186 927 N C 2.106 177.555 175.510 -0.102 0.000 1.023 927 N CA 0.708 53.715 53.050 -0.072 0.000 0.852 927 N CB -0.430 38.033 38.487 -0.039 0.000 0.998 927 N HN -0.005 nan 8.380 nan 0.000 0.424 928 V N 1.144 120.981 119.914 -0.128 0.000 2.343 928 V HA -0.195 3.935 4.120 0.018 0.000 0.247 928 V C 2.179 178.160 176.094 -0.189 0.000 1.051 928 V CA 1.777 63.995 62.300 -0.136 0.000 1.036 928 V CB -0.975 30.776 31.823 -0.120 0.000 0.654 928 V HN 0.335 nan 8.190 nan 0.000 0.451 929 T N 0.317 114.685 114.554 -0.310 0.000 2.746 929 T HA -0.118 4.242 4.350 0.018 0.000 0.267 929 T C 1.888 176.485 174.700 -0.172 0.000 1.039 929 T CA 1.553 63.471 62.100 -0.303 0.000 1.142 929 T CB -0.599 67.989 68.868 -0.467 0.000 0.866 929 T HN 0.628 nan 8.240 nan 0.000 0.444 930 G N 1.287 110.002 108.800 -0.141 0.000 2.408 930 G HA2 -0.116 3.854 3.960 0.018 0.000 0.217 930 G HA3 -0.116 3.854 3.960 0.018 0.000 0.217 930 G C 1.510 176.366 174.900 -0.073 0.000 1.150 930 G CA 0.620 45.668 45.100 -0.087 0.000 0.776 930 G HN 0.396 nan 8.290 nan 0.000 0.542 931 L N 1.025 122.201 121.223 -0.079 0.000 1.994 931 L HA -0.024 4.327 4.340 0.018 0.000 0.208 931 L C 2.933 179.757 176.870 -0.077 0.000 1.071 931 L CA 1.557 56.356 54.840 -0.068 0.000 0.745 931 L CB -0.752 41.267 42.059 -0.066 0.000 0.892 931 L HN 0.084 nan 8.230 nan 0.000 0.431 932 V N 0.099 119.956 119.914 -0.095 0.000 2.332 932 V HA -0.331 3.799 4.120 0.018 0.000 0.248 932 V C 2.677 178.721 176.094 -0.083 0.000 1.055 932 V CA 2.165 64.405 62.300 -0.101 0.000 1.038 932 V CB -0.855 30.903 31.823 -0.107 0.000 0.651 932 V HN 0.550 nan 8.190 nan 0.000 0.450 933 K N 0.311 120.667 120.400 -0.072 0.000 2.057 933 K HA -0.187 4.144 4.320 0.018 0.000 0.207 933 K C 2.193 178.769 176.600 -0.040 0.000 1.049 933 K CA 1.551 57.807 56.287 -0.052 0.000 0.931 933 K CB -0.316 32.155 32.500 -0.048 0.000 0.714 933 K HN 0.439 nan 8.250 nan 0.000 0.440 934 A N 0.571 123.366 122.820 -0.041 0.000 1.933 934 A HA -0.102 4.229 4.320 0.018 0.000 0.218 934 A C 2.170 179.737 177.584 -0.028 0.000 1.175 934 A CA 1.530 53.550 52.037 -0.028 0.000 0.628 934 A CB -0.452 18.532 19.000 -0.026 0.000 0.814 934 A HN 0.186 nan 8.150 nan 0.000 0.444 935 V N 0.064 119.949 119.914 -0.048 0.000 2.453 935 V HA -0.211 3.920 4.120 0.018 0.000 0.247 935 V C 2.364 178.430 176.094 -0.047 0.000 1.048 935 V CA 1.713 63.979 62.300 -0.057 0.000 1.049 935 V CB -0.611 31.150 31.823 -0.103 0.000 0.672 935 V HN 0.569 nan 8.190 nan 0.000 0.457 936 I N 0.091 120.634 120.570 -0.046 0.000 2.179 936 I HA -0.258 3.922 4.170 0.018 0.000 0.242 936 I C 2.529 178.642 176.117 -0.006 0.000 1.088 936 I CA 1.746 63.031 61.300 -0.024 0.000 1.357 936 I CB -0.408 37.578 38.000 -0.024 0.000 1.051 936 I HN 0.367 nan 8.210 nan 0.000 0.409 937 E N 0.480 120.676 120.200 -0.007 0.000 2.051 937 E HA -0.277 4.084 4.350 0.018 0.000 0.192 937 E C 2.247 178.854 176.600 0.013 0.000 0.991 937 E CA 1.390 57.792 56.400 0.004 0.000 0.799 937 E CB -0.191 29.510 29.700 0.002 0.000 0.748 937 E HN 0.429 nan 8.360 nan 0.000 0.449 938 M N 0.629 120.236 119.600 0.012 0.000 2.108 938 M HA -0.192 4.299 4.480 0.018 0.000 0.261 938 M C 2.027 178.339 176.300 0.019 0.000 1.066 938 M CA 1.467 56.780 55.300 0.022 0.000 1.107 938 M CB 0.050 32.660 32.600 0.016 0.000 1.356 938 M HN 0.016 nan 8.290 nan 0.000 0.406 939 S N -0.049 115.660 115.700 0.014 0.000 2.406 939 S HA -0.072 4.408 4.470 0.018 0.000 0.228 939 S C 1.809 176.422 174.600 0.022 0.000 1.020 939 S CA 1.308 59.521 58.200 0.021 0.000 0.965 939 S CB -0.151 63.069 63.200 0.035 0.000 0.798 939 S HN 0.520 nan 8.310 nan 0.000 0.488 940 S N 1.403 117.116 115.700 0.020 0.000 2.370 940 S HA -0.049 4.432 4.470 0.018 0.000 0.226 940 S C 1.721 176.335 174.600 0.024 0.000 1.033 940 S CA 1.184 59.396 58.200 0.020 0.000 1.011 940 S CB -0.092 63.119 63.200 0.017 0.000 0.852 940 S HN 0.440 nan 8.310 nan 0.000 0.457 941 K N -0.476 119.942 120.400 0.030 0.000 2.360 941 K HA 0.301 4.631 4.320 0.018 0.000 0.196 941 K C 1.576 178.209 176.600 0.055 0.000 1.049 941 K CA -0.033 56.278 56.287 0.040 0.000 1.049 941 K CB 0.151 32.677 32.500 0.043 0.000 0.881 941 K HN 0.189 nan 8.250 nan 0.000 0.542 942 I N 1.541 122.138 120.570 0.045 0.000 2.584 942 I HA -0.152 4.029 4.170 0.018 0.000 0.255 942 I C 2.230 178.376 176.117 0.049 0.000 1.145 942 I CA 1.259 62.588 61.300 0.049 0.000 1.462 942 I CB 0.086 38.078 38.000 -0.012 0.000 1.102 942 I HN 0.117 nan 8.210 nan 0.000 0.433 943 Q N 1.011 120.831 119.800 0.032 0.000 2.014 943 Q HA -0.182 4.169 4.340 0.018 0.000 0.207 943 Q C -0.603 175.428 176.000 0.052 0.000 0.993 943 Q CA 2.831 58.651 55.803 0.029 0.000 0.850 943 Q CB -0.914 27.835 28.738 0.020 0.000 0.916 943 Q HN 0.382 nan 8.270 nan 0.000 0.417 944 P HA 0.042 nan 4.420 nan 0.000 0.224 944 P C -0.534 176.819 177.300 0.088 0.000 1.157 944 P CA 0.788 63.924 63.100 0.060 0.000 0.799 944 P CB -0.076 31.651 31.700 0.044 0.000 0.809 945 A N 2.750 125.644 122.820 0.123 0.000 2.488 945 A HA 0.355 4.686 4.320 0.018 0.000 0.249 945 A C -1.929 175.779 177.584 0.208 0.000 1.083 945 A CA -1.036 51.094 52.037 0.156 0.000 0.768 945 A CB -0.754 18.365 19.000 0.199 0.000 1.017 945 A HN 0.142 nan 8.150 nan 0.000 0.496 946 P HA 0.225 nan 4.420 nan 0.000 0.277 946 P C -2.243 174.834 177.300 -0.372 0.000 1.271 946 P CA -1.483 61.604 63.100 -0.022 0.000 0.795 946 P CB 0.155 31.829 31.700 -0.044 0.000 1.101 947 P HA -0.155 nan 4.420 nan 0.000 0.216 947 P C 1.472 178.408 177.300 -0.606 0.000 1.153 947 P CA 1.691 64.146 63.100 -1.075 0.000 0.858 947 P CB -0.196 31.220 31.700 -0.474 0.000 0.789 948 E N -0.758 119.253 120.200 -0.314 0.000 2.219 948 E HA -0.242 4.118 4.350 0.018 0.000 0.198 948 E C 1.924 178.430 176.600 -0.155 0.000 0.998 948 E CA 1.117 57.406 56.400 -0.184 0.000 0.818 948 E CB -0.127 29.507 29.700 -0.111 0.000 0.741 948 E HN 0.425 nan 8.360 nan 0.000 0.477 949 E N -0.755 119.340 120.200 -0.175 0.000 2.094 949 E HA -0.094 4.266 4.350 0.018 0.000 0.193 949 E C 1.928 178.515 176.600 -0.022 0.000 0.950 949 E CA 0.426 56.783 56.400 -0.071 0.000 0.842 949 E CB -0.007 29.686 29.700 -0.011 0.000 0.816 949 E HN 0.342 nan 8.360 nan 0.000 0.465 950 Y N -0.356 119.950 120.300 0.010 0.000 2.421 950 Y HA -0.069 4.492 4.550 0.018 0.000 0.292 950 Y C 1.812 177.717 175.900 0.008 0.000 1.136 950 Y CA 0.304 58.411 58.100 0.011 0.000 1.255 950 Y CB -0.962 37.509 38.460 0.018 0.000 0.991 950 Y HN -0.173 nan 8.280 nan 0.000 0.552 951 V N 2.067 121.980 119.914 -0.001 0.000 2.261 951 V HA -0.201 3.930 4.120 0.018 0.000 0.246 951 V C -0.118 176.005 176.094 0.047 0.000 1.047 951 V CA 2.342 64.675 62.300 0.056 0.000 1.015 951 V CB -1.710 30.085 31.823 -0.046 0.000 0.642 951 V HN 0.308 nan 8.190 nan 0.000 0.446 952 P HA -0.123 nan 4.420 nan 0.000 0.220 952 P C 1.840 179.159 177.300 0.032 0.000 1.148 952 P CA 1.466 64.574 63.100 0.014 0.000 0.803 952 P CB -0.093 31.606 31.700 -0.002 0.000 0.782 953 M N -1.444 118.190 119.600 0.058 0.000 2.132 953 M HA -0.113 4.378 4.480 0.018 0.000 0.263 953 M C 1.912 178.245 176.300 0.054 0.000 1.065 953 M CA 1.521 56.857 55.300 0.059 0.000 1.122 953 M CB -0.850 31.803 32.600 0.088 0.000 1.365 953 M HN -0.203 nan 8.290 nan 0.000 0.411 954 V N 0.805 120.766 119.914 0.078 0.000 2.343 954 V HA -0.287 3.844 4.120 0.018 0.000 0.247 954 V C 2.333 178.447 176.094 0.034 0.000 1.051 954 V CA 1.949 64.284 62.300 0.058 0.000 1.036 954 V CB -0.840 31.031 31.823 0.080 0.000 0.654 954 V HN 0.494 nan 8.190 nan 0.000 0.451 955 K N 0.274 120.692 120.400 0.031 0.000 2.097 955 K HA -0.250 4.080 4.320 0.018 0.000 0.206 955 K C 2.205 178.811 176.600 0.009 0.000 1.049 955 K CA 1.923 58.220 56.287 0.017 0.000 0.933 955 K CB -0.175 32.333 32.500 0.013 0.000 0.717 955 K HN 0.566 nan 8.250 nan 0.000 0.442 956 E N 0.279 120.484 120.200 0.010 0.000 2.058 956 E HA -0.179 4.181 4.350 0.018 0.000 0.194 956 E C 1.907 178.505 176.600 -0.003 0.000 0.997 956 E CA 1.535 57.937 56.400 0.003 0.000 0.801 956 E CB 0.078 29.781 29.700 0.004 0.000 0.746 956 E HN 0.185 nan 8.360 nan 0.000 0.450 957 V N 0.575 120.489 119.914 -0.000 0.000 2.295 957 V HA -0.229 3.902 4.120 0.018 0.000 0.246 957 V C 2.439 178.528 176.094 -0.009 0.000 1.049 957 V CA 2.026 64.321 62.300 -0.009 0.000 1.024 957 V CB -1.023 30.797 31.823 -0.006 0.000 0.648 957 V HN 0.507 nan 8.190 nan 0.000 0.447 958 G N -0.256 108.543 108.800 -0.002 0.000 2.418 958 G HA2 -0.203 3.767 3.960 0.018 0.000 0.217 958 G HA3 -0.203 3.767 3.960 0.018 0.000 0.217 958 G C 1.455 176.352 174.900 -0.006 0.000 1.158 958 G CA 0.821 45.919 45.100 -0.003 0.000 0.771 958 G HN 0.350 nan 8.290 nan 0.000 0.545 959 L N 1.346 122.566 121.223 -0.006 0.000 2.056 959 L HA 0.124 4.474 4.340 0.018 0.000 0.207 959 L C 3.283 180.146 176.870 -0.013 0.000 1.078 959 L CA 1.443 56.278 54.840 -0.008 0.000 0.749 959 L CB -1.367 40.688 42.059 -0.006 0.000 0.901 959 L HN 0.305 nan 8.230 nan 0.000 0.433 960 A N -0.605 122.206 122.820 -0.016 0.000 1.908 960 A HA -0.237 4.094 4.320 0.018 0.000 0.218 960 A C 2.310 179.880 177.584 -0.025 0.000 1.181 960 A CA 1.929 53.952 52.037 -0.023 0.000 0.627 960 A CB -0.853 18.129 19.000 -0.029 0.000 0.818 960 A HN 0.358 nan 8.150 nan 0.000 0.445 961 L N -0.649 120.561 121.223 -0.022 0.000 2.046 961 L HA -0.119 4.232 4.340 0.018 0.000 0.208 961 L C 2.398 179.258 176.870 -0.017 0.000 1.077 961 L CA 1.761 56.588 54.840 -0.021 0.000 0.747 961 L CB -0.502 41.546 42.059 -0.017 0.000 0.896 961 L HN 0.208 nan 8.230 nan 0.000 0.432 962 R N -0.683 119.809 120.500 -0.014 0.000 2.096 962 R HA -0.097 4.253 4.340 0.018 0.000 0.235 962 R C 2.138 178.431 176.300 -0.013 0.000 1.127 962 R CA 1.733 57.826 56.100 -0.012 0.000 0.968 962 R CB -1.399 28.896 30.300 -0.009 0.000 0.861 962 R HN 0.431 nan 8.270 nan 0.000 0.440 963 T N 2.178 116.723 114.554 -0.015 0.000 2.708 963 T HA -0.148 4.213 4.350 0.018 0.000 0.266 963 T C 1.861 176.550 174.700 -0.017 0.000 1.037 963 T CA 1.195 63.286 62.100 -0.015 0.000 1.146 963 T CB -0.356 68.502 68.868 -0.016 0.000 0.865 963 T HN 0.087 nan 8.240 nan 0.000 0.435 964 L N 1.072 122.282 121.223 -0.022 0.000 2.013 964 L HA -0.060 4.291 4.340 0.018 0.000 0.212 964 L C 2.165 179.023 176.870 -0.019 0.000 1.073 964 L CA 1.734 56.560 54.840 -0.023 0.000 0.753 964 L CB -0.743 41.299 42.059 -0.029 0.000 0.890 964 L HN 0.269 nan 8.230 nan 0.000 0.432 965 L N -1.065 120.147 121.223 -0.018 0.000 2.156 965 L HA -0.106 4.245 4.340 0.018 0.000 0.208 965 L C 2.633 179.492 176.870 -0.018 0.000 1.095 965 L CA 0.854 55.683 54.840 -0.018 0.000 0.770 965 L CB -0.890 41.160 42.059 -0.015 0.000 0.914 965 L HN 0.387 nan 8.230 nan 0.000 0.439 966 A N -0.130 122.681 122.820 -0.015 0.000 1.877 966 A HA -0.207 4.123 4.320 0.018 0.000 0.216 966 A C 2.378 179.953 177.584 -0.015 0.000 1.186 966 A CA 2.402 54.431 52.037 -0.014 0.000 0.620 966 A CB -0.892 18.102 19.000 -0.011 0.000 0.822 966 A HN 0.343 nan 8.150 nan 0.000 0.443 967 T N -0.464 114.081 114.554 -0.014 0.000 2.746 967 T HA -0.104 4.257 4.350 0.018 0.000 0.267 967 T C 1.837 176.527 174.700 -0.017 0.000 1.039 967 T CA 1.586 63.678 62.100 -0.012 0.000 1.142 967 T CB -0.338 68.525 68.868 -0.008 0.000 0.866 967 T HN 0.148 nan 8.240 nan 0.000 0.444 968 V N 1.795 121.696 119.914 -0.022 0.000 2.515 968 V HA -0.110 4.021 4.120 0.018 0.000 0.250 968 V C 2.192 178.258 176.094 -0.047 0.000 1.058 968 V CA 1.459 63.741 62.300 -0.031 0.000 1.064 968 V CB -0.433 31.372 31.823 -0.029 0.000 0.675 968 V HN 0.414 nan 8.190 nan 0.000 0.461 969 D N 0.136 120.512 120.400 -0.041 0.000 2.224 969 D HA -0.134 4.516 4.640 0.018 0.000 0.205 969 D C 2.153 178.426 176.300 -0.045 0.000 0.965 969 D CA 1.260 55.232 54.000 -0.047 0.000 0.852 969 D CB 0.036 40.817 40.800 -0.032 0.000 0.947 969 D HN 0.768 nan 8.370 nan 0.000 0.494 970 E N -0.141 120.039 120.200 -0.033 0.000 2.400 970 E HA -0.022 4.339 4.350 0.018 0.000 0.195 970 E C 1.174 177.759 176.600 -0.026 0.000 1.012 970 E CA 0.608 56.993 56.400 -0.024 0.000 0.875 970 E CB 0.065 29.757 29.700 -0.014 0.000 0.859 970 E HN -0.061 nan 8.360 nan 0.000 0.498 971 T N 1.440 115.973 114.554 -0.034 0.000 2.851 971 T HA 0.045 4.405 4.350 0.018 0.000 0.262 971 T C 1.900 176.561 174.700 -0.065 0.000 1.043 971 T CA 0.830 62.910 62.100 -0.034 0.000 1.140 971 T CB -0.153 68.700 68.868 -0.026 0.000 0.872 971 T HN 0.129 nan 8.240 nan 0.000 0.446 972 I N 1.694 122.190 120.570 -0.123 0.000 2.145 972 I HA -0.180 4.000 4.170 0.018 0.000 0.244 972 I C -0.716 175.291 176.117 -0.183 0.000 1.075 972 I CA 1.519 62.651 61.300 -0.280 0.000 1.332 972 I CB -1.442 36.326 38.000 -0.387 0.000 1.033 972 I HN 0.170 nan 8.210 nan 0.000 0.410 973 P HA -0.191 nan 4.420 nan 0.000 0.217 973 P C 1.587 178.924 177.300 0.062 0.000 1.151 973 P CA 1.556 64.671 63.100 0.026 0.000 0.849 973 P CB -0.078 31.628 31.700 0.010 0.000 0.787 974 L N -2.946 118.298 121.223 0.035 0.000 2.554 974 L HA 0.067 4.418 4.340 0.018 0.000 0.226 974 L C 0.935 177.849 176.870 0.074 0.000 1.137 974 L CA 0.063 54.929 54.840 0.045 0.000 0.863 974 L CB -0.562 41.510 42.059 0.023 0.000 0.985 974 L HN -0.045 nan 8.230 nan 0.000 0.451 975 L N -0.209 121.092 121.223 0.131 0.000 2.334 975 L HA 0.468 4.819 4.340 0.018 0.000 0.272 975 L C -2.237 174.777 176.870 0.239 0.000 1.020 975 L CA -2.267 52.673 54.840 0.167 0.000 0.812 975 L CB 0.752 42.897 42.059 0.144 0.000 1.264 975 L HN -0.280 nan 8.230 nan 0.000 0.439 976 P HA -0.021 nan 4.420 nan 0.000 0.265 976 P C 0.263 177.436 177.300 -0.211 0.000 1.193 976 P CA 0.023 63.116 63.100 -0.012 0.000 0.765 976 P CB 0.818 32.511 31.700 -0.011 0.000 0.823 977 A N 3.601 126.170 122.820 -0.418 0.000 1.997 977 A HA -0.246 4.085 4.320 0.018 0.000 0.221 977 A C 2.101 179.417 177.584 -0.448 0.000 1.172 977 A CA 2.414 53.990 52.037 -0.768 0.000 0.645 977 A CB -1.628 17.154 19.000 -0.364 0.000 0.813 977 A HN 0.623 nan 8.150 nan 0.000 0.454 978 S N -0.650 114.931 115.700 -0.198 0.000 2.507 978 S HA -0.112 4.369 4.470 0.018 0.000 0.235 978 S C 1.599 176.182 174.600 -0.029 0.000 0.988 978 S CA 1.661 59.809 58.200 -0.087 0.000 0.944 978 S CB -1.031 62.140 63.200 -0.048 0.000 0.762 978 S HN 0.850 nan 8.310 nan 0.000 0.526 979 T N -1.950 112.609 114.554 0.009 0.000 3.044 979 T HA 0.211 4.571 4.350 0.018 0.000 0.250 979 T C 1.360 176.168 174.700 0.181 0.000 1.081 979 T CA 0.181 62.341 62.100 0.100 0.000 1.040 979 T CB -0.697 68.249 68.868 0.131 0.000 0.962 979 T HN 0.664 nan 8.240 nan 0.000 0.506 980 H N 0.259 119.332 119.070 0.005 0.000 2.436 980 H HA 0.195 4.756 4.556 0.008 0.000 0.294 980 H C 2.481 177.812 175.328 0.005 0.000 1.048 980 H CA 0.340 56.391 56.048 0.005 0.000 1.353 980 H CB 0.224 29.988 29.762 0.004 0.000 1.414 980 H HN 0.133 nan 8.280 nan 0.000 0.536 981 R N 1.154 121.733 120.500 0.131 0.000 2.083 981 R HA -0.143 4.207 4.340 0.018 0.000 0.237 981 R C 2.254 178.585 176.300 0.052 0.000 1.137 981 R CA 1.402 57.544 56.100 0.070 0.000 0.951 981 R CB -0.358 29.967 30.300 0.043 0.000 0.851 981 R HN 0.300 nan 8.270 nan 0.000 0.434 982 E N 0.095 120.325 120.200 0.051 0.000 2.106 982 E HA -0.076 4.284 4.350 0.018 0.000 0.192 982 E C 1.794 178.413 176.600 0.031 0.000 0.984 982 E CA 1.248 57.670 56.400 0.036 0.000 0.806 982 E CB -0.212 29.509 29.700 0.034 0.000 0.750 982 E HN 0.352 nan 8.360 nan 0.000 0.458 983 I N 0.365 120.956 120.570 0.036 0.000 2.179 983 I HA -0.228 3.953 4.170 0.018 0.000 0.242 983 I C 2.433 178.553 176.117 0.006 0.000 1.088 983 I CA 1.553 62.861 61.300 0.014 0.000 1.357 983 I CB -0.257 37.740 38.000 -0.005 0.000 1.051 983 I HN 0.174 nan 8.210 nan 0.000 0.409 984 E N 0.783 120.992 120.200 0.014 0.000 2.085 984 E HA -0.242 4.119 4.350 0.018 0.000 0.194 984 E C 2.238 178.845 176.600 0.012 0.000 0.994 984 E CA 1.504 57.911 56.400 0.010 0.000 0.801 984 E CB 0.017 29.731 29.700 0.023 0.000 0.743 984 E HN 0.215 nan 8.360 nan 0.000 0.453 985 M N 0.108 119.717 119.600 0.016 0.000 2.159 985 M HA -0.059 4.432 4.480 0.018 0.000 0.263 985 M C 2.352 178.658 176.300 0.010 0.000 1.063 985 M CA 1.618 56.926 55.300 0.013 0.000 1.110 985 M CB -1.257 31.352 32.600 0.015 0.000 1.374 985 M HN 0.297 nan 8.290 nan 0.000 0.411 986 A N -0.208 122.618 122.820 0.009 0.000 1.930 986 A HA -0.180 4.151 4.320 0.018 0.000 0.217 986 A C 2.146 179.731 177.584 0.002 0.000 1.175 986 A CA 1.327 53.368 52.037 0.007 0.000 0.627 986 A CB -0.618 18.387 19.000 0.008 0.000 0.815 986 A HN 0.579 nan 8.150 nan 0.000 0.443 987 Q N -0.186 119.613 119.800 -0.001 0.000 2.030 987 Q HA -0.211 4.140 4.340 0.018 0.000 0.204 987 Q C 2.061 178.059 176.000 -0.002 0.000 0.986 987 Q CA 1.877 57.678 55.803 -0.005 0.000 0.843 987 Q CB -0.247 28.486 28.738 -0.009 0.000 0.904 987 Q HN 0.667 nan 8.270 nan 0.000 0.420 988 K N 0.596 120.997 120.400 0.001 0.000 2.103 988 K HA -0.129 4.201 4.320 0.018 0.000 0.207 988 K C 2.117 178.719 176.600 0.003 0.000 1.048 988 K CA 0.846 57.135 56.287 0.003 0.000 0.930 988 K CB -0.177 32.326 32.500 0.005 0.000 0.716 988 K HN 0.202 nan 8.250 nan 0.000 0.444 989 L N 1.109 122.335 121.223 0.004 0.000 2.017 989 L HA -0.211 4.139 4.340 0.018 0.000 0.208 989 L C 2.234 179.106 176.870 0.003 0.000 1.073 989 L CA 1.328 56.171 54.840 0.005 0.000 0.745 989 L CB -0.247 41.816 42.059 0.007 0.000 0.894 989 L HN 0.246 nan 8.230 nan 0.000 0.432 990 L N -0.359 120.864 121.223 0.000 0.000 2.012 990 L HA -0.308 4.043 4.340 0.018 0.000 0.210 990 L C 2.126 178.995 176.870 -0.003 0.000 1.073 990 L CA 2.061 56.899 54.840 -0.003 0.000 0.748 990 L CB -0.777 41.277 42.059 -0.008 0.000 0.891 990 L HN 0.410 nan 8.230 nan 0.000 0.431 991 N N -0.753 117.946 118.700 -0.002 0.000 2.069 991 N HA -0.181 4.569 4.740 0.018 0.000 0.191 991 N C 1.913 177.424 175.510 0.002 0.000 1.031 991 N CA 1.533 54.583 53.050 -0.001 0.000 0.852 991 N CB -0.087 38.400 38.487 -0.000 0.000 1.018 991 N HN 0.195 nan 8.380 nan 0.000 0.423 992 S N 0.770 116.472 115.700 0.004 0.000 2.359 992 S HA -0.153 4.328 4.470 0.018 0.000 0.224 992 S C 1.228 175.833 174.600 0.007 0.000 1.035 992 S CA 1.205 59.409 58.200 0.006 0.000 1.018 992 S CB -0.358 62.846 63.200 0.007 0.000 0.876 992 S HN 0.324 nan 8.310 nan 0.000 0.448 993 D N 1.161 121.565 120.400 0.006 0.000 2.123 993 D HA -0.079 4.572 4.640 0.018 0.000 0.196 993 D C 1.897 178.201 176.300 0.006 0.000 0.992 993 D CA 0.668 54.673 54.000 0.008 0.000 0.833 993 D CB -0.453 40.350 40.800 0.006 0.000 0.954 993 D HN 0.218 nan 8.370 nan 0.000 0.455 994 L N 0.934 122.158 121.223 0.003 0.000 2.093 994 L HA 0.019 4.370 4.340 0.018 0.000 0.208 994 L C 2.207 179.080 176.870 0.006 0.000 1.085 994 L CA 1.932 56.774 54.840 0.003 0.000 0.755 994 L CB -0.944 41.115 42.059 -0.000 0.000 0.904 994 L HN 0.039 nan 8.230 nan 0.000 0.435 995 G N -1.062 107.742 108.800 0.006 0.000 2.446 995 G HA2 -0.240 3.731 3.960 0.018 0.000 0.217 995 G HA3 -0.240 3.731 3.960 0.018 0.000 0.217 995 G C 1.466 176.372 174.900 0.010 0.000 1.168 995 G CA 0.724 45.828 45.100 0.007 0.000 0.771 995 G HN 0.437 nan 8.290 nan 0.000 0.551 996 E N -0.071 120.136 120.200 0.012 0.000 2.107 996 E HA -0.034 4.327 4.350 0.018 0.000 0.191 996 E C 2.505 179.115 176.600 0.016 0.000 0.982 996 E CA 0.356 56.765 56.400 0.016 0.000 0.809 996 E CB -0.365 29.346 29.700 0.019 0.000 0.756 996 E HN 0.346 nan 8.360 nan 0.000 0.459 997 L N 1.538 122.769 121.223 0.013 0.000 1.990 997 L HA -0.195 4.156 4.340 0.018 0.000 0.213 997 L C 2.193 179.070 176.870 0.012 0.000 1.072 997 L CA 1.607 56.454 54.840 0.011 0.000 0.755 997 L CB -0.695 41.369 42.059 0.008 0.000 0.889 997 L HN 0.050 nan 8.230 nan 0.000 0.432 998 I N -0.321 120.257 120.570 0.013 0.000 2.226 998 I HA -0.321 3.859 4.170 0.018 0.000 0.245 998 I C 2.182 178.305 176.117 0.010 0.000 1.100 998 I CA 1.274 62.584 61.300 0.016 0.000 1.374 998 I CB -0.563 37.445 38.000 0.013 0.000 1.057 998 I HN 0.391 nan 8.210 nan 0.000 0.413 999 N N 0.970 119.674 118.700 0.006 0.000 2.069 999 N HA -0.176 4.575 4.740 0.018 0.000 0.191 999 N C 1.774 177.274 175.510 -0.017 0.000 1.031 999 N CA 1.243 54.291 53.050 -0.003 0.000 0.852 999 N CB -0.256 38.234 38.487 0.006 0.000 1.018 999 N HN 0.246 nan 8.380 nan 0.000 0.423 1000 K N 0.940 121.341 120.400 0.002 0.000 2.097 1000 K HA -0.010 4.321 4.320 0.018 0.000 0.205 1000 K C 1.997 178.582 176.600 -0.026 0.000 1.050 1000 K CA 0.415 56.707 56.287 0.009 0.000 0.938 1000 K CB -0.566 31.970 32.500 0.060 0.000 0.718 1000 K HN 0.316 nan 8.250 nan 0.000 0.442 1001 M N 1.201 120.796 119.600 -0.009 0.000 2.080 1001 M HA -0.245 4.246 4.480 0.018 0.000 0.260 1001 M C 1.789 178.120 176.300 0.052 0.000 1.068 1001 M CA 1.818 57.133 55.300 0.025 0.000 1.109 1001 M CB -0.046 32.599 32.600 0.074 0.000 1.342 1001 M HN 0.001 nan 8.290 nan 0.000 0.405 1002 K N 0.160 120.566 120.400 0.010 0.000 2.057 1002 K HA -0.129 4.202 4.320 0.018 0.000 0.207 1002 K C 1.885 178.453 176.600 -0.054 0.000 1.049 1002 K CA 1.380 57.664 56.287 -0.005 0.000 0.931 1002 K CB -0.279 32.209 32.500 -0.019 0.000 0.714 1002 K HN 0.391 nan 8.250 nan 0.000 0.440 1003 L N 0.506 121.634 121.223 -0.159 0.000 2.017 1003 L HA -0.194 4.157 4.340 0.018 0.000 0.208 1003 L C 2.612 179.327 176.870 -0.257 0.000 1.073 1003 L CA 1.215 55.832 54.840 -0.372 0.000 0.745 1003 L CB -0.673 40.819 42.059 -0.945 0.000 0.894 1003 L HN 0.198 nan 8.230 nan 0.000 0.432 1004 A N -0.324 122.417 122.820 -0.133 0.000 1.927 1004 A HA -0.318 4.012 4.320 0.018 0.000 0.220 1004 A C 2.232 179.949 177.584 0.223 0.000 1.185 1004 A CA 2.124 54.232 52.037 0.120 0.000 0.639 1004 A CB -0.615 18.396 19.000 0.018 0.000 0.820 1004 A HN 0.539 nan 8.150 nan 0.000 0.451 1005 Q N -1.383 118.533 119.800 0.193 0.000 2.079 1005 Q HA -0.227 4.124 4.340 0.018 0.000 0.200 1005 Q C 2.369 178.402 176.000 0.056 0.000 0.974 1005 Q CA 1.511 57.405 55.803 0.153 0.000 0.840 1005 Q CB -0.192 28.605 28.738 0.097 0.000 0.898 1005 Q HN 0.877 nan 8.270 nan 0.000 0.430 1006 Q N 0.025 119.824 119.800 -0.002 0.000 2.135 1006 Q HA -0.185 4.166 4.340 0.018 0.000 0.204 1006 Q C 0.353 176.219 176.000 -0.224 0.000 0.981 1006 Q CA 1.366 57.080 55.803 -0.147 0.000 0.856 1006 Q CB 0.126 28.724 28.738 -0.234 0.000 0.902 1006 Q HN 0.438 nan 8.270 nan 0.000 0.425 1007 Y N 0.379 120.694 120.300 0.025 0.000 2.708 1007 Y HA 0.198 4.759 4.550 0.017 0.000 0.287 1007 Y C -0.046 175.911 175.900 0.095 0.000 1.145 1007 Y CA -0.788 57.358 58.100 0.076 0.000 1.249 1007 Y CB 0.508 39.057 38.460 0.149 0.000 1.152 1007 Y HN -0.018 nan 8.280 nan 0.000 0.532 1008 V N -0.769 119.247 119.914 0.171 0.000 2.726 1008 V HA -0.214 3.916 4.120 0.018 0.000 0.304 1008 V C 0.859 177.017 176.094 0.107 0.000 1.115 1008 V CA -0.222 62.157 62.300 0.133 0.000 1.264 1008 V CB -0.077 31.790 31.823 0.074 0.000 0.867 1008 V HN 0.753 nan 8.190 nan 0.000 0.498 1009 M N 1.776 121.439 119.600 0.104 0.000 2.537 1009 M HA -0.149 4.342 4.480 0.018 0.000 0.205 1009 M C 0.239 176.596 176.300 0.094 0.000 0.450 1009 M CA 1.369 56.717 55.300 0.080 0.000 0.553 1009 M CB -2.044 30.587 32.600 0.051 0.000 2.046 1009 M HN 1.372 nan 8.290 nan 0.000 0.797 1010 T N -4.790 109.844 114.554 0.133 0.000 2.812 1010 T HA 0.624 4.984 4.350 0.018 0.000 0.294 1010 T C 0.877 175.642 174.700 0.109 0.000 1.159 1010 T CA -0.185 61.992 62.100 0.129 0.000 1.008 1010 T CB 1.544 70.524 68.868 0.187 0.000 1.289 1010 T HN 0.296 nan 8.240 nan 0.000 0.514 1011 S N 0.199 115.941 115.700 0.070 0.000 2.447 1011 S HA -0.012 4.469 4.470 0.018 0.000 0.233 1011 S C 1.933 176.537 174.600 0.006 0.000 1.006 1011 S CA 0.552 58.771 58.200 0.031 0.000 0.957 1011 S CB -0.911 62.294 63.200 0.007 0.000 0.773 1011 S HN 0.598 nan 8.310 nan 0.000 0.507 1012 L N 0.986 122.218 121.223 0.014 0.000 2.201 1012 L HA -0.081 4.270 4.340 0.018 0.000 0.212 1012 L C 3.058 179.977 176.870 0.081 0.000 1.105 1012 L CA 1.293 56.093 54.840 -0.066 0.000 0.775 1012 L CB -0.536 41.408 42.059 -0.192 0.000 0.913 1012 L HN 0.465 nan 8.230 nan 0.000 0.440 1013 Q N 0.461 120.376 119.800 0.191 0.000 2.112 1013 Q HA -0.322 4.029 4.340 0.018 0.000 0.206 1013 Q C 2.130 178.195 176.000 0.110 0.000 0.987 1013 Q CA 2.471 58.406 55.803 0.218 0.000 0.858 1013 Q CB 0.038 28.896 28.738 0.200 0.000 0.905 1013 Q HN 0.666 nan 8.270 nan 0.000 0.420 1014 Q N 0.065 119.890 119.800 0.042 0.000 2.079 1014 Q HA -0.188 4.162 4.340 0.018 0.000 0.200 1014 Q C 1.747 177.707 176.000 -0.066 0.000 0.974 1014 Q CA 1.821 57.619 55.803 -0.008 0.000 0.840 1014 Q CB -0.454 28.281 28.738 -0.006 0.000 0.898 1014 Q HN 0.476 nan 8.270 nan 0.000 0.430 1015 E N -0.481 119.632 120.200 -0.144 0.000 2.097 1015 E HA -0.238 4.122 4.350 0.018 0.000 0.196 1015 E C 1.294 177.728 176.600 -0.277 0.000 1.000 1015 E CA 1.406 57.640 56.400 -0.277 0.000 0.804 1015 E CB -0.136 29.273 29.700 -0.485 0.000 0.740 1015 E HN 0.588 nan 8.360 nan 0.000 0.454 1016 Y N 0.373 120.626 120.300 -0.078 0.000 2.337 1016 Y HA 0.020 4.580 4.550 0.017 0.000 0.293 1016 Y C 2.176 178.011 175.900 -0.109 0.000 1.123 1016 Y CA 0.870 58.923 58.100 -0.078 0.000 1.201 1016 Y CB 0.075 38.505 38.460 -0.050 0.000 1.011 1016 Y HN -0.058 nan 8.280 nan 0.000 0.545 1017 K N 0.357 120.757 120.400 -0.001 0.000 2.097 1017 K HA -0.157 4.173 4.320 0.018 0.000 0.205 1017 K C 1.869 178.427 176.600 -0.069 0.000 1.050 1017 K CA 1.351 57.569 56.287 -0.115 0.000 0.938 1017 K CB -0.106 32.306 32.500 -0.148 0.000 0.718 1017 K HN 0.248 nan 8.250 nan 0.000 0.442 1018 K N 0.939 121.306 120.400 -0.055 0.000 2.103 1018 K HA -0.184 4.146 4.320 0.018 0.000 0.207 1018 K C 2.161 178.741 176.600 -0.033 0.000 1.048 1018 K CA 1.445 57.704 56.287 -0.048 0.000 0.930 1018 K CB -0.011 32.451 32.500 -0.063 0.000 0.716 1018 K HN 0.214 nan 8.250 nan 0.000 0.444 1019 Q N 0.106 119.892 119.800 -0.022 0.000 2.172 1019 Q HA -0.044 4.307 4.340 0.018 0.000 0.200 1019 Q C 2.123 178.132 176.000 0.016 0.000 0.964 1019 Q CA 1.053 56.860 55.803 0.007 0.000 0.855 1019 Q CB -0.039 28.729 28.738 0.050 0.000 0.918 1019 Q HN 0.351 nan 8.270 nan 0.000 0.444 1020 M N 0.357 119.958 119.600 0.002 0.000 2.065 1020 M HA -0.208 4.283 4.480 0.018 0.000 0.259 1020 M C 2.168 178.463 176.300 -0.009 0.000 1.069 1020 M CA 1.508 56.796 55.300 -0.019 0.000 1.110 1020 M CB -0.304 32.247 32.600 -0.082 0.000 1.328 1020 M HN 0.249 nan 8.290 nan 0.000 0.405 1021 L N -0.500 120.716 121.223 -0.012 0.000 2.013 1021 L HA -0.265 4.085 4.340 0.018 0.000 0.212 1021 L C 2.485 179.385 176.870 0.050 0.000 1.073 1021 L CA 1.768 56.618 54.840 0.017 0.000 0.753 1021 L CB -1.220 40.846 42.059 0.012 0.000 0.890 1021 L HN 0.405 nan 8.230 nan 0.000 0.432 1022 T N -0.007 114.565 114.554 0.031 0.000 2.635 1022 T HA -0.261 4.099 4.350 0.018 0.000 0.267 1022 T C 1.902 176.635 174.700 0.056 0.000 1.040 1022 T CA 1.690 63.813 62.100 0.039 0.000 1.156 1022 T CB -0.320 68.554 68.868 0.011 0.000 0.863 1022 T HN 0.503 nan 8.240 nan 0.000 0.430 1023 A N 1.079 123.921 122.820 0.036 0.000 1.969 1023 A HA 0.242 4.573 4.320 0.018 0.000 0.218 1023 A C 2.591 180.193 177.584 0.030 0.000 1.169 1023 A CA 1.740 53.796 52.037 0.031 0.000 0.635 1023 A CB -0.927 18.086 19.000 0.021 0.000 0.810 1023 A HN 0.524 nan 8.150 nan 0.000 0.445 1024 A N -1.649 121.187 122.820 0.027 0.000 1.897 1024 A HA -0.133 4.198 4.320 0.018 0.000 0.215 1024 A C 2.121 179.696 177.584 -0.015 0.000 1.181 1024 A CA 1.512 53.549 52.037 0.001 0.000 0.620 1024 A CB -0.852 18.144 19.000 -0.007 0.000 0.821 1024 A HN 0.634 nan 8.150 nan 0.000 0.443 1025 H N 0.323 119.387 119.070 -0.010 0.000 2.352 1025 H HA -0.077 4.488 4.556 0.015 0.000 0.299 1025 H C 2.349 177.673 175.328 -0.007 0.000 1.097 1025 H CA 1.627 57.670 56.048 -0.009 0.000 1.311 1025 H CB -0.271 29.485 29.762 -0.010 0.000 1.377 1025 H HN 0.418 nan 8.280 nan 0.000 0.504 1026 A N 1.148 124.056 122.820 0.147 0.000 1.902 1026 A HA -0.136 4.195 4.320 0.018 0.000 0.217 1026 A C 2.779 180.383 177.584 0.034 0.000 1.181 1026 A CA 1.337 53.430 52.037 0.094 0.000 0.623 1026 A CB -1.014 18.020 19.000 0.058 0.000 0.818 1026 A HN 0.480 nan 8.150 nan 0.000 0.443 1027 L N -0.670 120.555 121.223 0.003 0.000 2.012 1027 L HA -0.215 4.136 4.340 0.018 0.000 0.210 1027 L C 2.838 179.678 176.870 -0.049 0.000 1.073 1027 L CA 1.711 56.538 54.840 -0.021 0.000 0.748 1027 L CB -0.374 41.669 42.059 -0.026 0.000 0.891 1027 L HN 0.405 nan 8.230 nan 0.000 0.431 1028 A N -0.946 121.811 122.820 -0.104 0.000 1.877 1028 A HA -0.163 4.168 4.320 0.018 0.000 0.216 1028 A C 2.184 179.716 177.584 -0.087 0.000 1.186 1028 A CA 1.864 53.812 52.037 -0.148 0.000 0.620 1028 A CB -0.976 17.834 19.000 -0.317 0.000 0.822 1028 A HN 0.325 nan 8.150 nan 0.000 0.443 1029 V N 0.738 120.629 119.914 -0.038 0.000 2.343 1029 V HA -0.241 3.890 4.120 0.018 0.000 0.247 1029 V C 2.066 178.170 176.094 0.016 0.000 1.051 1029 V CA 2.334 64.652 62.300 0.030 0.000 1.036 1029 V CB -0.785 31.100 31.823 0.102 0.000 0.654 1029 V HN 0.501 nan 8.190 nan 0.000 0.451 1030 D N 0.158 120.564 120.400 0.009 0.000 2.219 1030 D HA -0.048 4.602 4.640 0.018 0.000 0.205 1030 D C 2.173 178.471 176.300 -0.004 0.000 0.970 1030 D CA 1.402 55.406 54.000 0.006 0.000 0.851 1030 D CB -0.184 40.620 40.800 0.007 0.000 0.943 1030 D HN 0.451 nan 8.370 nan 0.000 0.488 1031 A N 0.882 123.691 122.820 -0.018 0.000 1.898 1031 A HA -0.156 4.174 4.320 0.018 0.000 0.216 1031 A C 2.087 179.660 177.584 -0.018 0.000 1.181 1031 A CA 1.146 53.168 52.037 -0.025 0.000 0.620 1031 A CB -0.319 18.654 19.000 -0.044 0.000 0.819 1031 A HN 0.044 nan 8.150 nan 0.000 0.442 1032 K N -0.238 120.153 120.400 -0.015 0.000 2.097 1032 K HA -0.200 4.131 4.320 0.018 0.000 0.205 1032 K C 1.936 178.544 176.600 0.015 0.000 1.050 1032 K CA 1.524 57.812 56.287 0.002 0.000 0.938 1032 K CB -0.260 32.245 32.500 0.008 0.000 0.718 1032 K HN 0.466 nan 8.250 nan 0.000 0.442 1033 N N 1.227 119.935 118.700 0.014 0.000 2.061 1033 N HA -0.217 4.534 4.740 0.018 0.000 0.193 1033 N C 1.790 177.309 175.510 0.015 0.000 1.030 1033 N CA 1.257 54.317 53.050 0.016 0.000 0.856 1033 N CB -0.249 38.247 38.487 0.016 0.000 1.023 1033 N HN 0.141 nan 8.380 nan 0.000 0.424 1034 L N 0.083 121.312 121.223 0.009 0.000 2.046 1034 L HA -0.017 4.334 4.340 0.018 0.000 0.208 1034 L C 2.127 179.005 176.870 0.014 0.000 1.077 1034 L CA 1.362 56.207 54.840 0.008 0.000 0.747 1034 L CB -1.067 40.992 42.059 -0.001 0.000 0.896 1034 L HN 0.361 nan 8.230 nan 0.000 0.432 1035 L N -0.233 121.001 121.223 0.018 0.000 2.013 1035 L HA -0.266 4.085 4.340 0.018 0.000 0.212 1035 L C 2.067 178.962 176.870 0.042 0.000 1.073 1035 L CA 2.196 57.059 54.840 0.037 0.000 0.753 1035 L CB -0.948 41.142 42.059 0.052 0.000 0.890 1035 L HN 0.336 nan 8.230 nan 0.000 0.432 1036 D N -0.923 119.499 120.400 0.036 0.000 2.123 1036 D HA -0.175 4.476 4.640 0.018 0.000 0.196 1036 D C 2.329 178.646 176.300 0.027 0.000 0.992 1036 D CA 1.667 55.687 54.000 0.033 0.000 0.833 1036 D CB -0.385 40.432 40.800 0.028 0.000 0.954 1036 D HN 0.292 nan 8.370 nan 0.000 0.455 1037 V N 1.217 121.146 119.914 0.025 0.000 2.307 1037 V HA -0.186 3.945 4.120 0.018 0.000 0.245 1037 V C 2.424 178.533 176.094 0.025 0.000 1.045 1037 V CA 0.927 63.241 62.300 0.024 0.000 1.024 1037 V CB -0.163 31.673 31.823 0.021 0.000 0.651 1037 V HN 0.194 nan 8.190 nan 0.000 0.449 1038 I N 0.332 120.916 120.570 0.023 0.000 2.252 1038 I HA -0.202 3.979 4.170 0.018 0.000 0.245 1038 I C 2.330 178.462 176.117 0.026 0.000 1.102 1038 I CA 2.007 63.320 61.300 0.022 0.000 1.385 1038 I CB -1.081 36.929 38.000 0.017 0.000 1.064 1038 I HN 0.450 nan 8.210 nan 0.000 0.414 1039 D N 0.740 121.157 120.400 0.030 0.000 2.087 1039 D HA -0.235 4.415 4.640 0.018 0.000 0.192 1039 D C 2.247 178.561 176.300 0.022 0.000 0.993 1039 D CA 1.570 55.586 54.000 0.027 0.000 0.828 1039 D CB 0.069 40.887 40.800 0.031 0.000 0.968 1039 D HN 0.325 nan 8.370 nan 0.000 0.448 1040 Q N -0.024 119.789 119.800 0.022 0.000 2.096 1040 Q HA -0.257 4.094 4.340 0.018 0.000 0.208 1040 Q C 2.373 178.387 176.000 0.024 0.000 0.993 1040 Q CA 1.632 57.447 55.803 0.021 0.000 0.862 1040 Q CB -0.398 28.352 28.738 0.021 0.000 0.915 1040 Q HN 0.415 nan 8.270 nan 0.000 0.416 1041 A N 1.482 124.320 122.820 0.030 0.000 1.933 1041 A HA -0.201 4.130 4.320 0.018 0.000 0.218 1041 A C 2.068 179.673 177.584 0.035 0.000 1.175 1041 A CA 1.385 53.446 52.037 0.040 0.000 0.628 1041 A CB -0.424 18.608 19.000 0.055 0.000 0.814 1041 A HN 0.260 nan 8.150 nan 0.000 0.444 1042 R N -0.701 119.816 120.500 0.028 0.000 2.092 1042 R HA 0.012 4.363 4.340 0.018 0.000 0.231 1042 R C 2.122 178.433 176.300 0.017 0.000 1.119 1042 R CA 1.143 57.256 56.100 0.022 0.000 0.970 1042 R CB -0.513 29.798 30.300 0.017 0.000 0.864 1042 R HN 0.503 nan 8.270 nan 0.000 0.440 1043 L N 1.392 122.624 121.223 0.015 0.000 2.017 1043 L HA -0.214 4.137 4.340 0.018 0.000 0.208 1043 L C 2.062 178.940 176.870 0.012 0.000 1.073 1043 L CA 1.752 56.599 54.840 0.011 0.000 0.745 1043 L CB -0.218 41.847 42.059 0.009 0.000 0.894 1043 L HN 0.201 nan 8.230 nan 0.000 0.432 1044 K N -0.615 119.795 120.400 0.016 0.000 2.063 1044 K HA -0.266 4.065 4.320 0.018 0.000 0.208 1044 K C 2.034 178.644 176.600 0.017 0.000 1.048 1044 K CA 1.791 58.088 56.287 0.016 0.000 0.928 1044 K CB -0.213 32.299 32.500 0.020 0.000 0.713 1044 K HN 0.341 nan 8.250 nan 0.000 0.442 1045 M N 1.094 120.708 119.600 0.023 0.000 2.149 1045 M HA -0.205 4.285 4.480 0.018 0.000 0.261 1045 M C 1.762 178.071 176.300 0.015 0.000 1.064 1045 M CA 1.580 56.893 55.300 0.023 0.000 1.102 1045 M CB -0.048 32.569 32.600 0.029 0.000 1.369 1045 M HN 0.138 nan 8.290 nan 0.000 0.408 1046 L N -0.777 120.453 121.223 0.012 0.000 2.141 1046 L HA -0.068 4.283 4.340 0.018 0.000 0.209 1046 L C 2.485 179.359 176.870 0.006 0.000 1.094 1046 L CA 1.114 55.958 54.840 0.008 0.000 0.763 1046 L CB -1.046 41.017 42.059 0.006 0.000 0.908 1046 L HN 0.462 nan 8.230 nan 0.000 0.437 1047 G N -1.523 107.280 108.800 0.006 0.000 2.650 1047 G HA2 0.026 3.997 3.960 0.018 0.000 0.214 1047 G HA3 0.026 3.997 3.960 0.018 0.000 0.214 1047 G C 0.409 175.311 174.900 0.004 0.000 1.136 1047 G CA -0.183 44.920 45.100 0.004 0.000 0.789 1047 G HN 0.468 nan 8.290 nan 0.000 0.536 1048 Q N 0.000 119.803 119.800 0.005 0.000 2.315 1048 Q HA 0.000 4.351 4.340 0.018 0.000 0.214 1048 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 1048 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 1048 Q HN 0.000 nan 8.270 nan 0.000 0.481