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 1ow6_1_B DATA FIRST_RESID 909 DATA SEQUENCE ISPPPTANLD RSNDKVYENV TGLVKAVIEM SSKIQPAPPE EYVPMVKEVG DATA SEQUENCE LALRTLLATV DETIPLLPAS THREIEMAQK LLNSDLGELI NKMKLAQQYV DATA SEQUENCE MTSLQQEYKK QMLTAAHALA VDAKNLLDVI DQARLKMLG 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 909 I HA 0.000 nan 4.170 nan 0.000 0.288 909 I C 0.000 176.121 176.117 0.007 0.000 1.063 909 I CA 0.000 61.306 61.300 0.010 0.000 1.566 909 I CB 0.000 38.007 38.000 0.012 0.000 1.214 910 S N 5.271 120.974 115.700 0.005 0.000 2.664 910 S HA 0.915 5.385 4.470 -0.000 0.000 0.304 910 S C -2.694 171.911 174.600 0.008 0.000 1.099 910 S CA -1.234 56.970 58.200 0.005 0.000 1.003 910 S CB 1.043 64.245 63.200 0.002 0.000 1.092 910 S HN 0.564 nan 8.310 nan 0.000 0.525 911 P HA 0.447 nan 4.420 nan 0.000 0.274 911 P C -2.686 174.625 177.300 0.019 0.000 1.256 911 P CA -1.286 61.823 63.100 0.015 0.000 0.795 911 P CB -0.973 30.736 31.700 0.016 0.000 1.038 912 P HA 0.136 nan 4.420 nan 0.000 0.266 912 P C -2.274 175.057 177.300 0.051 0.000 1.193 912 P CA -0.570 62.553 63.100 0.038 0.000 0.770 912 P CB -1.227 30.496 31.700 0.039 0.000 0.836 913 P HA -0.072 nan 4.420 nan 0.000 0.263 913 P C 0.197 177.545 177.300 0.080 0.000 1.168 913 P CA 0.475 63.641 63.100 0.110 0.000 0.759 913 P CB 0.057 31.905 31.700 0.246 0.000 0.782 914 T N 2.132 116.721 114.554 0.059 0.000 2.939 914 T HA 0.096 4.446 4.350 -0.000 0.000 0.312 914 T C 1.218 175.931 174.700 0.021 0.000 1.064 914 T CA 0.429 62.549 62.100 0.034 0.000 1.136 914 T CB -0.011 68.873 68.868 0.027 0.000 1.035 914 T HN 0.403 nan 8.240 nan 0.000 0.538 915 A N 4.525 127.350 122.820 0.009 0.000 2.275 915 A HA 0.210 4.530 4.320 -0.000 0.000 0.212 915 A C 1.693 179.269 177.584 -0.013 0.000 1.201 915 A CA -0.131 51.902 52.037 -0.007 0.000 0.843 915 A CB -0.038 18.960 19.000 -0.004 0.000 0.873 915 A HN 0.854 nan 8.150 nan 0.000 0.492 916 N N 0.236 118.932 118.700 -0.006 0.000 2.322 916 N HA 0.224 4.964 4.740 -0.000 0.000 0.216 916 N C -0.697 174.806 175.510 -0.012 0.000 1.144 916 N CA 0.428 53.473 53.050 -0.008 0.000 0.830 916 N CB 0.359 38.846 38.487 -0.001 0.000 1.034 916 N HN 0.412 nan 8.380 nan 0.000 0.484 917 L N 0.147 121.356 121.223 -0.023 0.000 2.408 917 L HA 0.290 4.630 4.340 -0.000 0.000 0.268 917 L C -0.406 176.426 176.870 -0.063 0.000 0.986 917 L CA -1.051 53.770 54.840 -0.032 0.000 0.820 917 L CB 2.559 44.606 42.059 -0.019 0.000 1.303 917 L HN -0.154 nan 8.230 nan 0.000 0.411 918 D N 1.752 122.117 120.400 -0.059 0.000 2.390 918 D HA 0.125 4.765 4.640 -0.000 0.000 0.249 918 D C 0.528 176.761 176.300 -0.112 0.000 1.144 918 D CA -0.014 53.940 54.000 -0.076 0.000 0.880 918 D CB 0.936 41.706 40.800 -0.050 0.000 1.182 918 D HN 0.281 nan 8.370 nan 0.000 0.451 919 R N 2.215 122.616 120.500 -0.164 0.000 2.432 919 R HA 0.073 4.413 4.340 -0.000 0.000 0.260 919 R C 1.420 177.627 176.300 -0.154 0.000 0.935 919 R CA 0.162 56.115 56.100 -0.245 0.000 1.080 919 R CB -0.216 29.771 30.300 -0.522 0.000 1.155 919 R HN 0.511 nan 8.270 nan 0.000 0.531 920 S N 0.593 116.237 115.700 -0.093 0.000 2.436 920 S HA 0.029 4.498 4.470 -0.000 0.000 0.228 920 S C 1.010 175.591 174.600 -0.031 0.000 1.014 920 S CA 0.375 58.543 58.200 -0.054 0.000 0.950 920 S CB 0.028 63.203 63.200 -0.042 0.000 0.784 920 S HN 0.160 nan 8.310 nan 0.000 0.504 921 N N 1.852 120.534 118.700 -0.030 0.000 2.380 921 N HA 0.192 4.932 4.740 -0.000 0.000 0.255 921 N C -1.150 174.358 175.510 -0.003 0.000 1.158 921 N CA 0.042 53.084 53.050 -0.013 0.000 0.878 921 N CB 0.478 38.958 38.487 -0.012 0.000 1.138 921 N HN 0.349 nan 8.380 nan 0.000 0.509 922 D N 1.037 121.437 120.400 -0.001 0.000 2.472 922 D HA 0.165 4.805 4.640 -0.000 0.000 0.234 922 D C 0.775 177.119 176.300 0.074 0.000 1.088 922 D CA -0.256 53.763 54.000 0.031 0.000 0.882 922 D CB 0.953 41.762 40.800 0.016 0.000 1.037 922 D HN -0.170 nan 8.370 nan 0.000 0.520 923 K N 1.977 122.409 120.400 0.052 0.000 2.167 923 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 923 K C 1.673 178.306 176.600 0.055 0.000 1.052 923 K CA 0.489 56.805 56.287 0.048 0.000 0.956 923 K CB 0.372 32.887 32.500 0.025 0.000 0.735 923 K HN 0.275 nan 8.250 nan 0.000 0.451 924 V N 0.716 120.664 119.914 0.057 0.000 2.255 924 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 924 V C 2.079 178.210 176.094 0.063 0.000 1.051 924 V CA 1.798 64.126 62.300 0.047 0.000 1.018 924 V CB -0.675 31.173 31.823 0.042 0.000 0.641 924 V HN 0.272 nan 8.190 nan 0.000 0.445 925 Y N 0.788 121.082 120.300 -0.010 0.000 2.081 925 Y HA -0.337 4.213 4.550 0.000 0.000 0.280 925 Y C 2.750 178.645 175.900 -0.008 0.000 1.163 925 Y CA 2.475 60.570 58.100 -0.009 0.000 1.135 925 Y CB -0.186 38.270 38.460 -0.007 0.000 0.970 925 Y HN 0.315 nan 8.280 nan 0.000 0.498 926 E N -0.391 119.923 120.200 0.190 0.000 2.070 926 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 926 E C 1.804 178.420 176.600 0.027 0.000 1.004 926 E CA 1.598 58.059 56.400 0.101 0.000 0.805 926 E CB -0.117 29.632 29.700 0.082 0.000 0.744 926 E HN 0.509 nan 8.360 nan 0.000 0.451 927 N N -0.139 118.568 118.700 0.012 0.000 2.216 927 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 927 N C 1.857 177.342 175.510 -0.042 0.000 1.017 927 N CA 0.850 53.893 53.050 -0.011 0.000 0.861 927 N CB -0.250 38.233 38.487 -0.007 0.000 0.986 927 N HN 0.051 nan 8.380 nan 0.000 0.428 928 V N 1.100 120.969 119.914 -0.076 0.000 2.343 928 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 928 V C 2.160 178.178 176.094 -0.127 0.000 1.051 928 V CA 1.731 63.959 62.300 -0.119 0.000 1.036 928 V CB -0.939 30.775 31.823 -0.182 0.000 0.654 928 V HN 0.331 nan 8.190 nan 0.000 0.451 929 T N 0.416 114.888 114.554 -0.137 0.000 2.746 929 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 929 T C 1.809 176.480 174.700 -0.049 0.000 1.039 929 T CA 1.541 63.582 62.100 -0.098 0.000 1.142 929 T CB -0.537 68.298 68.868 -0.056 0.000 0.866 929 T HN 0.620 nan 8.240 nan 0.000 0.444 930 G N 0.530 109.311 108.800 -0.032 0.000 2.598 930 G HA2 0.041 4.001 3.960 -0.000 0.000 0.215 930 G HA3 0.041 4.001 3.960 -0.000 0.000 0.215 930 G C 1.417 176.304 174.900 -0.021 0.000 1.131 930 G CA 0.461 45.551 45.100 -0.017 0.000 0.785 930 G HN 0.455 nan 8.290 nan 0.000 0.539 931 L N -0.294 120.908 121.223 -0.035 0.000 2.362 931 L HA 0.324 4.664 4.340 -0.000 0.000 0.204 931 L C 2.602 179.448 176.870 -0.039 0.000 1.060 931 L CA 0.971 55.791 54.840 -0.033 0.000 0.827 931 L CB -0.319 41.716 42.059 -0.039 0.000 1.027 931 L HN -0.058 nan 8.230 nan 0.000 0.474 932 V N 0.559 120.439 119.914 -0.056 0.000 2.343 932 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 932 V C 2.572 178.644 176.094 -0.037 0.000 1.051 932 V CA 2.213 64.477 62.300 -0.060 0.000 1.036 932 V CB -0.800 30.976 31.823 -0.080 0.000 0.654 932 V HN 0.442 nan 8.190 nan 0.000 0.451 933 K N 0.280 120.663 120.400 -0.029 0.000 2.147 933 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 933 K C 2.216 178.812 176.600 -0.006 0.000 1.049 933 K CA 1.345 57.624 56.287 -0.013 0.000 0.936 933 K CB -0.352 32.144 32.500 -0.007 0.000 0.722 933 K HN 0.489 nan 8.250 nan 0.000 0.446 934 A N 0.849 123.665 122.820 -0.007 0.000 2.014 934 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 934 A C 2.258 179.845 177.584 0.005 0.000 1.163 934 A CA 0.934 52.972 52.037 0.002 0.000 0.652 934 A CB -0.312 18.689 19.000 0.001 0.000 0.808 934 A HN 0.054 nan 8.150 nan 0.000 0.449 935 V N 0.026 119.938 119.914 -0.004 0.000 2.427 935 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 935 V C 2.333 178.433 176.094 0.010 0.000 1.051 935 V CA 1.879 64.180 62.300 0.000 0.000 1.048 935 V CB -0.536 31.276 31.823 -0.017 0.000 0.666 935 V HN 0.582 nan 8.190 nan 0.000 0.456 936 I N 0.064 120.637 120.570 0.006 0.000 2.353 936 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 936 I C 2.542 178.669 176.117 0.017 0.000 1.119 936 I CA 1.398 62.706 61.300 0.013 0.000 1.417 936 I CB -0.212 37.791 38.000 0.006 0.000 1.078 936 I HN 0.351 nan 8.210 nan 0.000 0.421 937 E N 1.470 121.680 120.200 0.016 0.000 2.028 937 E HA -0.263 4.087 4.350 -0.000 0.000 0.191 937 E C 2.267 178.883 176.600 0.027 0.000 0.988 937 E CA 1.586 57.998 56.400 0.020 0.000 0.799 937 E CB -0.316 29.395 29.700 0.019 0.000 0.755 937 E HN 0.252 nan 8.360 nan 0.000 0.447 938 M N 0.535 120.153 119.600 0.029 0.000 2.202 938 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 938 M C 1.784 178.101 176.300 0.030 0.000 1.063 938 M CA 2.183 57.506 55.300 0.037 0.000 1.097 938 M CB -0.320 32.301 32.600 0.035 0.000 1.382 938 M HN 0.302 nan 8.290 nan 0.000 0.413 939 S N -1.430 114.285 115.700 0.024 0.000 2.524 939 S HA 0.005 4.475 4.470 -0.000 0.000 0.216 939 S C 1.671 176.283 174.600 0.019 0.000 0.987 939 S CA 0.567 58.779 58.200 0.019 0.000 0.909 939 S CB -0.347 62.868 63.200 0.026 0.000 0.781 939 S HN 0.615 nan 8.310 nan 0.000 0.521 940 S N 0.736 116.449 115.700 0.022 0.000 2.524 940 S HA 0.282 4.752 4.470 -0.000 0.000 0.216 940 S C 1.535 176.150 174.600 0.025 0.000 0.987 940 S CA -0.295 57.917 58.200 0.020 0.000 0.909 940 S CB -0.037 63.175 63.200 0.019 0.000 0.781 940 S HN 0.238 nan 8.310 nan 0.000 0.521 941 K N 0.881 121.301 120.400 0.032 0.000 2.370 941 K HA 0.404 4.724 4.320 -0.000 0.000 0.194 941 K C 1.579 178.213 176.600 0.056 0.000 1.070 941 K CA 0.096 56.409 56.287 0.043 0.000 0.998 941 K CB -0.301 32.229 32.500 0.050 0.000 0.911 941 K HN 0.419 nan 8.250 nan 0.000 0.533 942 I N 1.333 121.932 120.570 0.048 0.000 2.614 942 I HA -0.221 3.949 4.170 -0.000 0.000 0.258 942 I C 2.263 178.412 176.117 0.052 0.000 1.189 942 I CA 0.901 62.235 61.300 0.056 0.000 1.462 942 I CB 0.247 38.244 38.000 -0.006 0.000 1.092 942 I HN 0.209 nan 8.210 nan 0.000 0.442 943 Q N 1.064 120.885 119.800 0.035 0.000 2.020 943 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 943 Q C -0.618 175.414 176.000 0.054 0.000 0.982 943 Q CA 1.984 57.805 55.803 0.030 0.000 0.838 943 Q CB -0.907 27.842 28.738 0.018 0.000 0.899 943 Q HN 0.443 nan 8.270 nan 0.000 0.423 944 P HA 0.075 nan 4.420 nan 0.000 0.235 944 P C -0.368 176.987 177.300 0.091 0.000 1.177 944 P CA 0.424 63.562 63.100 0.063 0.000 0.785 944 P CB 0.004 31.731 31.700 0.045 0.000 0.885 945 A N 2.865 125.761 122.820 0.126 0.000 2.540 945 A HA 0.314 4.634 4.320 -0.000 0.000 0.239 945 A C -2.061 175.652 177.584 0.215 0.000 1.061 945 A CA -0.633 51.503 52.037 0.165 0.000 0.758 945 A CB -0.841 18.303 19.000 0.240 0.000 0.991 945 A HN 0.166 nan 8.150 nan 0.000 0.502 946 P HA 0.362 nan 4.420 nan 0.000 0.285 946 P C -2.454 174.579 177.300 -0.444 0.000 1.280 946 P CA -1.971 61.092 63.100 -0.062 0.000 0.862 946 P CB 1.110 32.781 31.700 -0.048 0.000 1.153 947 P HA -0.226 nan 4.420 nan 0.000 0.216 947 P C 1.233 178.204 177.300 -0.548 0.000 1.154 947 P CA 1.828 64.366 63.100 -0.936 0.000 0.865 947 P CB -0.129 31.330 31.700 -0.402 0.000 0.789 948 E N -0.279 119.743 120.200 -0.296 0.000 2.114 948 E HA -0.235 4.115 4.350 -0.000 0.000 0.199 948 E C 1.946 178.452 176.600 -0.156 0.000 1.008 948 E CA 1.507 57.803 56.400 -0.173 0.000 0.810 948 E CB -0.613 29.021 29.700 -0.111 0.000 0.739 948 E HN 0.465 nan 8.360 nan 0.000 0.456 949 E N -0.545 119.551 120.200 -0.173 0.000 2.033 949 E HA -0.127 4.223 4.350 -0.000 0.000 0.189 949 E C 2.026 178.603 176.600 -0.039 0.000 0.979 949 E CA 1.115 57.468 56.400 -0.078 0.000 0.802 949 E CB -0.148 29.541 29.700 -0.019 0.000 0.763 949 E HN 0.506 nan 8.360 nan 0.000 0.449 950 Y N -0.914 119.393 120.300 0.011 0.000 2.544 950 Y HA 0.130 4.680 4.550 -0.000 0.000 0.286 950 Y C 1.821 177.727 175.900 0.011 0.000 1.141 950 Y CA -0.063 58.045 58.100 0.014 0.000 1.299 950 Y CB -0.661 37.811 38.460 0.020 0.000 1.030 950 Y HN -0.220 nan 8.280 nan 0.000 0.543 951 V N 1.965 121.874 119.914 -0.008 0.000 2.358 951 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 951 V C -0.274 175.850 176.094 0.050 0.000 1.047 951 V CA 1.925 64.259 62.300 0.056 0.000 1.035 951 V CB -1.473 30.319 31.823 -0.050 0.000 0.658 951 V HN 0.287 nan 8.190 nan 0.000 0.452 952 P HA -0.106 nan 4.420 nan 0.000 0.217 952 P C 1.953 179.278 177.300 0.042 0.000 1.151 952 P CA 1.404 64.517 63.100 0.021 0.000 0.828 952 P CB -0.083 31.618 31.700 0.002 0.000 0.788 953 M N -1.419 118.222 119.600 0.067 0.000 2.213 953 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 953 M C 1.786 178.124 176.300 0.063 0.000 1.062 953 M CA 1.459 56.800 55.300 0.068 0.000 1.105 953 M CB -0.690 31.968 32.600 0.096 0.000 1.385 953 M HN -0.176 nan 8.290 nan 0.000 0.417 954 V N -0.084 119.879 119.914 0.081 0.000 2.453 954 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 954 V C 2.275 178.394 176.094 0.042 0.000 1.048 954 V CA 1.476 63.814 62.300 0.063 0.000 1.049 954 V CB -0.517 31.355 31.823 0.081 0.000 0.672 954 V HN 0.346 nan 8.190 nan 0.000 0.457 955 K N 0.476 120.900 120.400 0.039 0.000 2.057 955 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 955 K C 2.104 178.715 176.600 0.019 0.000 1.049 955 K CA 1.433 57.734 56.287 0.024 0.000 0.931 955 K CB -0.304 32.207 32.500 0.018 0.000 0.714 955 K HN 0.333 nan 8.250 nan 0.000 0.440 956 E N 0.022 120.234 120.200 0.020 0.000 2.085 956 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 956 E C 2.032 178.639 176.600 0.011 0.000 0.994 956 E CA 1.288 57.696 56.400 0.015 0.000 0.801 956 E CB -0.322 29.388 29.700 0.017 0.000 0.743 956 E HN 0.143 nan 8.360 nan 0.000 0.453 957 V N 0.610 120.533 119.914 0.014 0.000 2.427 957 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 957 V C 2.345 178.442 176.094 0.005 0.000 1.051 957 V CA 1.858 64.163 62.300 0.008 0.000 1.048 957 V CB -0.866 30.964 31.823 0.011 0.000 0.666 957 V HN 0.321 nan 8.190 nan 0.000 0.456 958 G N -0.354 108.452 108.800 0.009 0.000 2.408 958 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.217 958 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.217 958 G C 1.570 176.472 174.900 0.003 0.000 1.150 958 G CA 0.663 45.766 45.100 0.006 0.000 0.776 958 G HN 0.462 nan 8.290 nan 0.000 0.542 959 L N 0.636 121.862 121.223 0.004 0.000 2.056 959 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 959 L C 3.375 180.245 176.870 -0.001 0.000 1.078 959 L CA 1.001 55.842 54.840 0.002 0.000 0.749 959 L CB -0.376 41.685 42.059 0.003 0.000 0.901 959 L HN 0.283 nan 8.230 nan 0.000 0.433 960 A N -0.102 122.717 122.820 -0.001 0.000 1.972 960 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 960 A C 2.201 179.780 177.584 -0.009 0.000 1.169 960 A CA 1.527 53.561 52.037 -0.006 0.000 0.635 960 A CB -0.571 18.424 19.000 -0.007 0.000 0.810 960 A HN 0.333 nan 8.150 nan 0.000 0.446 961 L N -0.421 120.797 121.223 -0.009 0.000 2.072 961 L HA -0.047 4.293 4.340 -0.000 0.000 0.205 961 L C 2.383 179.247 176.870 -0.009 0.000 1.079 961 L CA 1.772 56.605 54.840 -0.011 0.000 0.752 961 L CB -0.497 41.557 42.059 -0.009 0.000 0.906 961 L HN 0.313 nan 8.230 nan 0.000 0.436 962 R N -1.223 119.273 120.500 -0.006 0.000 2.066 962 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 962 R C 2.134 178.430 176.300 -0.006 0.000 1.131 962 R CA 1.780 57.877 56.100 -0.005 0.000 0.955 962 R CB -0.815 29.484 30.300 -0.003 0.000 0.851 962 R HN 0.363 nan 8.270 nan 0.000 0.432 963 T N 1.889 116.440 114.554 -0.005 0.000 2.620 963 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 963 T C 1.685 176.381 174.700 -0.006 0.000 1.044 963 T CA 1.754 63.852 62.100 -0.004 0.000 1.161 963 T CB -0.296 68.570 68.868 -0.003 0.000 0.862 963 T HN 0.112 nan 8.240 nan 0.000 0.438 964 L N 0.556 121.774 121.223 -0.010 0.000 2.093 964 L HA 0.096 4.436 4.340 -0.000 0.000 0.208 964 L C 2.124 178.986 176.870 -0.014 0.000 1.085 964 L CA 1.514 56.347 54.840 -0.013 0.000 0.755 964 L CB -0.605 41.443 42.059 -0.019 0.000 0.904 964 L HN 0.277 nan 8.230 nan 0.000 0.435 965 L N -0.638 120.577 121.223 -0.013 0.000 2.093 965 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 965 L C 2.682 179.544 176.870 -0.014 0.000 1.085 965 L CA 0.947 55.779 54.840 -0.014 0.000 0.755 965 L CB -0.976 41.076 42.059 -0.012 0.000 0.904 965 L HN 0.387 nan 8.230 nan 0.000 0.435 966 A N 0.005 122.818 122.820 -0.011 0.000 1.851 966 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 966 A C 2.368 179.945 177.584 -0.012 0.000 1.195 966 A CA 2.545 54.575 52.037 -0.010 0.000 0.622 966 A CB -1.136 17.860 19.000 -0.007 0.000 0.831 966 A HN 0.350 nan 8.150 nan 0.000 0.444 967 T N -0.309 114.239 114.554 -0.010 0.000 2.737 967 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 967 T C 1.806 176.496 174.700 -0.016 0.000 1.040 967 T CA 1.699 63.794 62.100 -0.009 0.000 1.142 967 T CB -0.433 68.433 68.868 -0.004 0.000 0.861 967 T HN 0.158 nan 8.240 nan 0.000 0.456 968 V N 1.540 121.442 119.914 -0.020 0.000 2.548 968 V HA -0.110 4.010 4.120 -0.000 0.000 0.249 968 V C 2.304 178.372 176.094 -0.043 0.000 1.055 968 V CA 1.439 63.721 62.300 -0.030 0.000 1.065 968 V CB -0.459 31.348 31.823 -0.028 0.000 0.681 968 V HN 0.404 nan 8.190 nan 0.000 0.462 969 D N 0.401 120.780 120.400 -0.036 0.000 2.144 969 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 969 D C 1.992 178.267 176.300 -0.043 0.000 0.984 969 D CA 1.198 55.175 54.000 -0.040 0.000 0.834 969 D CB -0.113 40.672 40.800 -0.025 0.000 0.955 969 D HN 0.555 nan 8.370 nan 0.000 0.465 970 E N -0.698 119.483 120.200 -0.031 0.000 2.502 970 E HA 0.024 4.374 4.350 -0.000 0.000 0.194 970 E C 1.007 177.589 176.600 -0.031 0.000 1.062 970 E CA 0.339 56.724 56.400 -0.026 0.000 0.867 970 E CB 0.362 30.053 29.700 -0.015 0.000 0.888 970 E HN 0.102 nan 8.360 nan 0.000 0.510 971 T N -0.129 114.398 114.554 -0.045 0.000 2.978 971 T HA 0.163 4.513 4.350 -0.000 0.000 0.248 971 T C 1.776 176.425 174.700 -0.085 0.000 1.018 971 T CA -0.280 61.792 62.100 -0.046 0.000 1.026 971 T CB 0.256 69.104 68.868 -0.033 0.000 1.032 971 T HN 0.070 nan 8.240 nan 0.000 0.485 972 I N 2.034 122.518 120.570 -0.143 0.000 2.145 972 I HA -0.157 4.013 4.170 -0.000 0.000 0.244 972 I C -0.906 175.010 176.117 -0.334 0.000 1.075 972 I CA 1.609 62.722 61.300 -0.311 0.000 1.332 972 I CB -1.073 36.700 38.000 -0.378 0.000 1.033 972 I HN 0.176 nan 8.210 nan 0.000 0.410 973 P HA -0.120 nan 4.420 nan 0.000 0.222 973 P C 1.595 178.915 177.300 0.034 0.000 1.147 973 P CA 1.189 64.282 63.100 -0.011 0.000 0.790 973 P CB 0.007 31.710 31.700 0.004 0.000 0.780 974 L N -2.200 119.026 121.223 0.004 0.000 2.552 974 L HA 0.056 4.396 4.340 -0.000 0.000 0.227 974 L C 1.013 177.911 176.870 0.048 0.000 1.146 974 L CA 0.290 55.145 54.840 0.025 0.000 0.858 974 L CB -0.483 41.581 42.059 0.009 0.000 0.969 974 L HN 0.009 nan 8.230 nan 0.000 0.451 975 L N -0.454 120.808 121.223 0.065 0.000 2.358 975 L HA 0.431 4.771 4.340 -0.000 0.000 0.268 975 L C -2.238 174.773 176.870 0.235 0.000 1.032 975 L CA -2.229 52.675 54.840 0.107 0.000 0.805 975 L CB 0.612 42.705 42.059 0.057 0.000 1.253 975 L HN -0.286 nan 8.230 nan 0.000 0.452 976 P HA -0.001 nan 4.420 nan 0.000 0.265 976 P C 0.105 177.420 177.300 0.024 0.000 1.193 976 P CA 0.054 63.204 63.100 0.083 0.000 0.765 976 P CB 0.839 32.565 31.700 0.043 0.000 0.823 977 A N 3.538 126.215 122.820 -0.240 0.000 1.986 977 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 977 A C 2.125 179.484 177.584 -0.375 0.000 1.171 977 A CA 2.275 53.881 52.037 -0.719 0.000 0.640 977 A CB -1.620 17.130 19.000 -0.416 0.000 0.811 977 A HN 0.600 nan 8.150 nan 0.000 0.451 978 S N -0.563 115.053 115.700 -0.140 0.000 2.537 978 S HA -0.100 4.370 4.470 -0.000 0.000 0.240 978 S C 1.443 176.048 174.600 0.008 0.000 0.981 978 S CA 1.801 59.968 58.200 -0.054 0.000 0.948 978 S CB -0.864 62.321 63.200 -0.026 0.000 0.759 978 S HN 0.874 nan 8.310 nan 0.000 0.531 979 T N -2.943 111.658 114.554 0.078 0.000 3.003 979 T HA 0.287 4.637 4.350 -0.000 0.000 0.261 979 T C 1.203 176.017 174.700 0.189 0.000 1.003 979 T CA -0.192 61.978 62.100 0.117 0.000 0.917 979 T CB -0.737 68.197 68.868 0.110 0.000 1.084 979 T HN 0.613 nan 8.240 nan 0.000 0.522 980 H N 0.556 119.628 119.070 0.003 0.000 2.456 980 H HA 0.058 4.614 4.556 -0.000 0.000 0.296 980 H C 2.511 177.841 175.328 0.002 0.000 1.079 980 H CA 0.978 57.028 56.048 0.003 0.000 1.322 980 H CB 0.244 30.008 29.762 0.003 0.000 1.388 980 H HN 0.181 nan 8.280 nan 0.000 0.538 981 R N 1.351 121.929 120.500 0.130 0.000 2.062 981 R HA -0.063 4.277 4.340 -0.000 0.000 0.226 981 R C 2.126 178.454 176.300 0.047 0.000 1.125 981 R CA 1.151 57.292 56.100 0.069 0.000 0.966 981 R CB -0.175 30.151 30.300 0.044 0.000 0.861 981 R HN 0.282 nan 8.270 nan 0.000 0.433 982 E N -0.034 120.192 120.200 0.043 0.000 2.070 982 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 982 E C 1.918 178.531 176.600 0.021 0.000 1.004 982 E CA 1.846 58.263 56.400 0.028 0.000 0.805 982 E CB -0.168 29.548 29.700 0.026 0.000 0.744 982 E HN 0.354 nan 8.360 nan 0.000 0.451 983 I N 0.675 121.259 120.570 0.023 0.000 2.286 983 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 983 I C 2.266 178.384 176.117 0.000 0.000 1.115 983 I CA 1.150 62.453 61.300 0.005 0.000 1.392 983 I CB -0.176 37.819 38.000 -0.009 0.000 1.065 983 I HN 0.104 nan 8.210 nan 0.000 0.418 984 E N -0.031 120.175 120.200 0.011 0.000 2.150 984 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 984 E C 2.101 178.705 176.600 0.008 0.000 0.985 984 E CA 1.175 57.581 56.400 0.008 0.000 0.814 984 E CB 0.049 29.763 29.700 0.023 0.000 0.752 984 E HN 0.259 nan 8.360 nan 0.000 0.466 985 M N 0.022 119.628 119.600 0.011 0.000 2.098 985 M HA -0.005 4.475 4.480 -0.000 0.000 0.262 985 M C 2.160 178.462 176.300 0.003 0.000 1.072 985 M CA 1.362 56.667 55.300 0.008 0.000 1.133 985 M CB -0.654 31.952 32.600 0.010 0.000 1.344 985 M HN 0.115 nan 8.290 nan 0.000 0.414 986 A N -0.858 121.963 122.820 0.002 0.000 1.997 986 A HA -0.280 4.040 4.320 -0.000 0.000 0.221 986 A C 2.143 179.723 177.584 -0.006 0.000 1.172 986 A CA 2.054 54.089 52.037 -0.003 0.000 0.645 986 A CB -0.800 18.197 19.000 -0.005 0.000 0.813 986 A HN 0.648 nan 8.150 nan 0.000 0.454 987 Q N -0.852 118.944 119.800 -0.006 0.000 2.083 987 Q HA -0.104 4.235 4.340 -0.000 0.000 0.198 987 Q C 2.055 178.052 176.000 -0.006 0.000 0.969 987 Q CA 1.476 57.274 55.803 -0.009 0.000 0.838 987 Q CB -0.062 28.670 28.738 -0.010 0.000 0.900 987 Q HN 0.692 nan 8.270 nan 0.000 0.436 988 K N 0.246 120.645 120.400 -0.002 0.000 2.097 988 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 988 K C 2.054 178.653 176.600 -0.000 0.000 1.050 988 K CA 0.725 57.011 56.287 -0.000 0.000 0.938 988 K CB -0.131 32.370 32.500 0.002 0.000 0.718 988 K HN 0.104 nan 8.250 nan 0.000 0.442 989 L N 1.494 122.717 121.223 -0.001 0.000 2.079 989 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 989 L C 1.842 178.710 176.870 -0.003 0.000 1.081 989 L CA 1.539 56.378 54.840 -0.001 0.000 0.752 989 L CB -0.209 41.849 42.059 -0.002 0.000 0.896 989 L HN 0.121 nan 8.230 nan 0.000 0.433 990 L N -0.539 120.680 121.223 -0.007 0.000 2.201 990 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 990 L C 2.244 179.111 176.870 -0.005 0.000 1.105 990 L CA 0.710 55.544 54.840 -0.009 0.000 0.775 990 L CB -0.685 41.366 42.059 -0.014 0.000 0.913 990 L HN 0.388 nan 8.230 nan 0.000 0.440 991 N N -0.478 118.220 118.700 -0.003 0.000 2.216 991 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 991 N C 2.162 177.673 175.510 0.002 0.000 1.017 991 N CA 1.612 54.662 53.050 -0.001 0.000 0.861 991 N CB -0.001 38.486 38.487 -0.000 0.000 0.986 991 N HN 0.345 nan 8.380 nan 0.000 0.428 992 S N 0.889 116.590 115.700 0.003 0.000 2.368 992 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 992 S C 1.475 176.079 174.600 0.006 0.000 1.029 992 S CA 0.999 59.202 58.200 0.005 0.000 0.988 992 S CB -0.226 62.977 63.200 0.005 0.000 0.838 992 S HN 0.052 nan 8.310 nan 0.000 0.462 993 D N 1.570 121.973 120.400 0.005 0.000 2.116 993 D HA -0.084 4.556 4.640 -0.000 0.000 0.193 993 D C 1.905 178.210 176.300 0.007 0.000 0.998 993 D CA 1.266 55.270 54.000 0.006 0.000 0.836 993 D CB -0.627 40.173 40.800 0.001 0.000 0.951 993 D HN 0.401 nan 8.370 nan 0.000 0.449 994 L N 0.727 121.953 121.223 0.004 0.000 2.046 994 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 994 L C 2.207 179.082 176.870 0.010 0.000 1.077 994 L CA 2.138 56.982 54.840 0.006 0.000 0.747 994 L CB -0.911 41.150 42.059 0.004 0.000 0.896 994 L HN 0.067 nan 8.230 nan 0.000 0.432 995 G N -1.127 107.678 108.800 0.009 0.000 2.442 995 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.219 995 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.219 995 G C 1.506 176.413 174.900 0.012 0.000 1.141 995 G CA 0.839 45.945 45.100 0.010 0.000 0.763 995 G HN 0.587 nan 8.290 nan 0.000 0.554 996 E N -0.206 120.002 120.200 0.014 0.000 2.150 996 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 996 E C 2.319 178.931 176.600 0.020 0.000 0.985 996 E CA 0.649 57.059 56.400 0.018 0.000 0.814 996 E CB -0.155 29.556 29.700 0.019 0.000 0.752 996 E HN 0.384 nan 8.360 nan 0.000 0.466 997 L N 0.517 121.751 121.223 0.018 0.000 2.240 997 L HA 0.024 4.364 4.340 -0.000 0.000 0.211 997 L C 1.887 178.769 176.870 0.020 0.000 1.106 997 L CA 1.150 56.001 54.840 0.019 0.000 0.793 997 L CB -0.018 42.051 42.059 0.018 0.000 0.927 997 L HN 0.173 nan 8.230 nan 0.000 0.446 998 I N -0.485 120.097 120.570 0.019 0.000 2.500 998 I HA -0.167 4.003 4.170 -0.000 0.000 0.252 998 I C 1.910 178.036 176.117 0.016 0.000 1.142 998 I CA 0.432 61.745 61.300 0.021 0.000 1.451 998 I CB -0.438 37.573 38.000 0.018 0.000 1.093 998 I HN 0.322 nan 8.210 nan 0.000 0.430 999 N N 1.482 120.188 118.700 0.011 0.000 2.025 999 N HA -0.172 4.568 4.740 -0.000 0.000 0.194 999 N C 1.722 177.226 175.510 -0.010 0.000 1.044 999 N CA 1.297 54.348 53.050 0.002 0.000 0.851 999 N CB -0.269 38.224 38.487 0.010 0.000 1.036 999 N HN 0.204 nan 8.380 nan 0.000 0.422 1000 K N 0.705 121.111 120.400 0.010 0.000 2.209 1000 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 1000 K C 1.960 178.558 176.600 -0.004 0.000 1.048 1000 K CA 0.421 56.721 56.287 0.022 0.000 0.940 1000 K CB -0.292 32.244 32.500 0.060 0.000 0.729 1000 K HN 0.364 nan 8.250 nan 0.000 0.451 1001 M N 1.151 120.756 119.600 0.009 0.000 2.099 1001 M HA -0.168 4.312 4.480 -0.000 0.000 0.262 1001 M C 1.794 178.131 176.300 0.063 0.000 1.067 1001 M CA 1.699 57.026 55.300 0.045 0.000 1.124 1001 M CB 0.031 32.678 32.600 0.078 0.000 1.353 1001 M HN -0.051 nan 8.290 nan 0.000 0.410 1002 K N 0.183 120.595 120.400 0.020 0.000 2.148 1002 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 1002 K C 1.854 178.428 176.600 -0.042 0.000 1.050 1002 K CA 1.019 57.308 56.287 0.003 0.000 0.942 1002 K CB -0.122 32.373 32.500 -0.008 0.000 0.724 1002 K HN 0.383 nan 8.250 nan 0.000 0.446 1003 L N 0.161 121.303 121.223 -0.136 0.000 2.072 1003 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 1003 L C 2.443 179.188 176.870 -0.208 0.000 1.079 1003 L CA 0.982 55.623 54.840 -0.331 0.000 0.752 1003 L CB -0.388 41.159 42.059 -0.854 0.000 0.906 1003 L HN 0.158 nan 8.230 nan 0.000 0.436 1004 A N -0.959 121.815 122.820 -0.076 0.000 2.067 1004 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 1004 A C 2.198 179.905 177.584 0.206 0.000 1.158 1004 A CA 1.221 53.333 52.037 0.124 0.000 0.661 1004 A CB -0.293 18.738 19.000 0.052 0.000 0.801 1004 A HN 0.463 nan 8.150 nan 0.000 0.452 1005 Q N -1.071 118.823 119.800 0.158 0.000 2.020 1005 Q HA -0.209 4.130 4.340 -0.000 0.000 0.198 1005 Q C 2.367 178.386 176.000 0.032 0.000 0.974 1005 Q CA 1.557 57.435 55.803 0.126 0.000 0.829 1005 Q CB -0.205 28.573 28.738 0.067 0.000 0.894 1005 Q HN 0.850 nan 8.270 nan 0.000 0.433 1006 Q N -0.146 119.637 119.800 -0.028 0.000 2.135 1006 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 1006 Q C 0.367 176.171 176.000 -0.326 0.000 0.981 1006 Q CA 1.386 57.080 55.803 -0.181 0.000 0.856 1006 Q CB 0.079 28.703 28.738 -0.190 0.000 0.902 1006 Q HN 0.405 nan 8.270 nan 0.000 0.425 1007 Y N -0.225 120.081 120.300 0.009 0.000 2.746 1007 Y HA 0.245 4.795 4.550 -0.000 0.000 0.312 1007 Y C 0.065 176.018 175.900 0.089 0.000 1.117 1007 Y CA -0.543 57.596 58.100 0.064 0.000 1.324 1007 Y CB 0.801 39.342 38.460 0.134 0.000 1.173 1007 Y HN -0.044 nan 8.280 nan 0.000 0.529 1008 V N 1.580 121.556 119.914 0.103 0.000 2.924 1008 V HA -0.020 4.100 4.120 -0.000 0.000 0.305 1008 V C 0.844 176.978 176.094 0.066 0.000 1.073 1008 V CA 0.012 62.373 62.300 0.102 0.000 1.098 1008 V CB 0.544 32.410 31.823 0.071 0.000 1.000 1008 V HN 0.735 nan 8.190 nan 0.000 0.484 1009 M N 2.707 122.350 119.600 0.073 0.000 2.899 1009 M HA -0.147 4.333 4.480 -0.000 0.000 0.195 1009 M C 0.228 176.575 176.300 0.077 0.000 0.603 1009 M CA 1.262 56.596 55.300 0.057 0.000 0.712 1009 M CB -2.945 29.672 32.600 0.029 0.000 2.569 1009 M HN 0.930 nan 8.290 nan 0.000 0.406 1010 T N -3.415 111.212 114.554 0.121 0.000 2.887 1010 T HA 0.653 5.003 4.350 -0.000 0.000 0.292 1010 T C 0.937 175.715 174.700 0.129 0.000 1.087 1010 T CA -0.168 62.022 62.100 0.149 0.000 1.009 1010 T CB 1.885 70.919 68.868 0.277 0.000 1.203 1010 T HN 0.290 nan 8.240 nan 0.000 0.518 1011 S N 0.876 116.635 115.700 0.099 0.000 2.399 1011 S HA -0.059 4.411 4.470 -0.000 0.000 0.231 1011 S C 1.916 176.545 174.600 0.048 0.000 1.022 1011 S CA 0.688 58.922 58.200 0.057 0.000 0.983 1011 S CB -0.948 62.269 63.200 0.029 0.000 0.803 1011 S HN 0.648 nan 8.310 nan 0.000 0.480 1012 L N 1.013 122.284 121.223 0.079 0.000 2.551 1012 L HA -0.025 4.315 4.340 -0.000 0.000 0.228 1012 L C 2.850 179.831 176.870 0.185 0.000 1.153 1012 L CA 0.862 55.728 54.840 0.044 0.000 0.851 1012 L CB -0.671 41.405 42.059 0.028 0.000 0.959 1012 L HN 0.398 nan 8.230 nan 0.000 0.451 1013 Q N 0.563 120.490 119.800 0.212 0.000 2.045 1013 Q HA -0.267 4.073 4.340 -0.000 0.000 0.206 1013 Q C 2.203 178.270 176.000 0.113 0.000 0.991 1013 Q CA 1.899 57.824 55.803 0.202 0.000 0.851 1013 Q CB -0.006 28.833 28.738 0.168 0.000 0.911 1013 Q HN 0.337 nan 8.270 nan 0.000 0.418 1014 Q N -0.314 119.517 119.800 0.051 0.000 2.187 1014 Q HA -0.102 4.238 4.340 -0.000 0.000 0.199 1014 Q C 1.867 177.843 176.000 -0.040 0.000 0.957 1014 Q CA 1.460 57.265 55.803 0.003 0.000 0.857 1014 Q CB -0.144 28.592 28.738 -0.003 0.000 0.929 1014 Q HN 0.531 nan 8.270 nan 0.000 0.453 1015 E N 0.183 120.331 120.200 -0.087 0.000 2.015 1015 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 1015 E C 1.554 178.042 176.600 -0.187 0.000 0.991 1015 E CA 1.362 57.641 56.400 -0.202 0.000 0.802 1015 E CB -0.424 29.055 29.700 -0.367 0.000 0.759 1015 E HN 0.334 nan 8.360 nan 0.000 0.447 1016 Y N 0.953 121.218 120.300 -0.057 0.000 2.333 1016 Y HA -0.056 4.494 4.550 -0.000 0.000 0.290 1016 Y C 2.170 178.013 175.900 -0.094 0.000 1.144 1016 Y CA 1.371 59.434 58.100 -0.061 0.000 1.228 1016 Y CB -0.148 38.293 38.460 -0.032 0.000 0.985 1016 Y HN 0.046 nan 8.280 nan 0.000 0.542 1017 K N 0.280 120.685 120.400 0.009 0.000 2.097 1017 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 1017 K C 1.920 178.478 176.600 -0.069 0.000 1.050 1017 K CA 1.205 57.428 56.287 -0.106 0.000 0.938 1017 K CB -0.109 32.309 32.500 -0.137 0.000 0.718 1017 K HN 0.292 nan 8.250 nan 0.000 0.442 1018 K N 0.919 121.287 120.400 -0.053 0.000 2.097 1018 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 1018 K C 2.112 178.689 176.600 -0.039 0.000 1.049 1018 K CA 1.187 57.443 56.287 -0.052 0.000 0.933 1018 K CB -0.015 32.447 32.500 -0.063 0.000 0.717 1018 K HN 0.241 nan 8.250 nan 0.000 0.442 1019 Q N 0.173 119.958 119.800 -0.024 0.000 2.224 1019 Q HA -0.038 4.302 4.340 -0.000 0.000 0.203 1019 Q C 2.062 178.068 176.000 0.011 0.000 0.970 1019 Q CA 0.980 56.784 55.803 0.002 0.000 0.865 1019 Q CB 0.003 28.769 28.738 0.047 0.000 0.922 1019 Q HN 0.371 nan 8.270 nan 0.000 0.445 1020 M N 0.082 119.680 119.600 -0.003 0.000 2.099 1020 M HA -0.160 4.319 4.480 -0.000 0.000 0.262 1020 M C 2.084 178.380 176.300 -0.007 0.000 1.067 1020 M CA 1.343 56.633 55.300 -0.016 0.000 1.124 1020 M CB -0.164 32.392 32.600 -0.074 0.000 1.353 1020 M HN 0.218 nan 8.290 nan 0.000 0.410 1021 L N -0.714 120.499 121.223 -0.016 0.000 2.013 1021 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 1021 L C 2.491 179.380 176.870 0.032 0.000 1.073 1021 L CA 1.554 56.397 54.840 0.005 0.000 0.753 1021 L CB -1.239 40.812 42.059 -0.012 0.000 0.890 1021 L HN 0.342 nan 8.230 nan 0.000 0.432 1022 T N -0.172 114.387 114.554 0.009 0.000 2.720 1022 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 1022 T C 1.929 176.665 174.700 0.060 0.000 1.037 1022 T CA 1.512 63.622 62.100 0.018 0.000 1.144 1022 T CB -0.198 68.664 68.868 -0.010 0.000 0.864 1022 T HN 0.486 nan 8.240 nan 0.000 0.444 1023 A N 1.103 123.948 122.820 0.041 0.000 1.930 1023 A HA 0.233 4.553 4.320 -0.000 0.000 0.217 1023 A C 2.607 180.217 177.584 0.044 0.000 1.175 1023 A CA 1.699 53.759 52.037 0.039 0.000 0.627 1023 A CB -0.958 18.058 19.000 0.027 0.000 0.815 1023 A HN 0.504 nan 8.150 nan 0.000 0.443 1024 A N -1.356 121.492 122.820 0.047 0.000 1.933 1024 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 1024 A C 2.135 179.748 177.584 0.048 0.000 1.175 1024 A CA 1.681 53.741 52.037 0.038 0.000 0.628 1024 A CB -0.868 18.153 19.000 0.035 0.000 0.814 1024 A HN 0.734 nan 8.150 nan 0.000 0.444 1025 H N -0.047 119.016 119.070 -0.012 0.000 2.299 1025 H HA -0.034 4.522 4.556 -0.000 0.000 0.302 1025 H C 2.399 177.719 175.328 -0.013 0.000 1.078 1025 H CA 1.631 57.671 56.048 -0.013 0.000 1.323 1025 H CB -0.245 29.509 29.762 -0.013 0.000 1.381 1025 H HN 0.402 nan 8.280 nan 0.000 0.498 1026 A N 1.553 124.438 122.820 0.109 0.000 1.927 1026 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 1026 A C 2.536 180.103 177.584 -0.028 0.000 1.185 1026 A CA 1.732 53.794 52.037 0.042 0.000 0.639 1026 A CB -0.967 18.064 19.000 0.052 0.000 0.820 1026 A HN 0.431 nan 8.150 nan 0.000 0.451 1027 L N -0.290 120.919 121.223 -0.025 0.000 1.989 1027 L HA -0.116 4.224 4.340 -0.000 0.000 0.211 1027 L C 2.721 179.548 176.870 -0.072 0.000 1.071 1027 L CA 2.497 57.316 54.840 -0.036 0.000 0.749 1027 L CB -1.114 40.932 42.059 -0.020 0.000 0.890 1027 L HN 0.361 nan 8.230 nan 0.000 0.431 1028 A N -1.457 121.297 122.820 -0.111 0.000 1.898 1028 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 1028 A C 2.298 179.782 177.584 -0.167 0.000 1.181 1028 A CA 1.874 53.826 52.037 -0.141 0.000 0.620 1028 A CB -1.050 17.845 19.000 -0.175 0.000 0.819 1028 A HN 0.319 nan 8.150 nan 0.000 0.442 1029 V N 0.688 120.469 119.914 -0.223 0.000 2.358 1029 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 1029 V C 1.942 177.978 176.094 -0.095 0.000 1.047 1029 V CA 2.220 64.414 62.300 -0.177 0.000 1.035 1029 V CB -0.682 31.029 31.823 -0.187 0.000 0.658 1029 V HN 0.515 nan 8.190 nan 0.000 0.452 1030 D N 0.247 120.604 120.400 -0.072 0.000 2.264 1030 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 1030 D C 2.121 178.391 176.300 -0.050 0.000 0.966 1030 D CA 1.324 55.297 54.000 -0.045 0.000 0.864 1030 D CB -0.045 40.737 40.800 -0.029 0.000 0.933 1030 D HN 0.468 nan 8.370 nan 0.000 0.499 1031 A N 1.087 123.868 122.820 -0.066 0.000 1.929 1031 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 1031 A C 2.063 179.601 177.584 -0.077 0.000 1.176 1031 A CA 1.050 53.047 52.037 -0.067 0.000 0.628 1031 A CB -0.182 18.774 19.000 -0.075 0.000 0.816 1031 A HN 0.112 nan 8.150 nan 0.000 0.444 1032 K N -0.038 120.309 120.400 -0.088 0.000 2.155 1032 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 1032 K C 1.504 178.068 176.600 -0.060 0.000 1.052 1032 K CA 1.091 57.323 56.287 -0.092 0.000 0.948 1032 K CB -0.133 32.309 32.500 -0.096 0.000 0.728 1032 K HN 0.336 nan 8.250 nan 0.000 0.448 1033 N N 1.230 119.901 118.700 -0.048 0.000 2.244 1033 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 1033 N C 1.753 177.249 175.510 -0.022 0.000 1.016 1033 N CA 0.794 53.827 53.050 -0.029 0.000 0.866 1033 N CB -0.119 38.354 38.487 -0.023 0.000 0.980 1033 N HN 0.097 nan 8.380 nan 0.000 0.430 1034 L N 0.831 122.038 121.223 -0.028 0.000 2.056 1034 L HA -0.024 4.316 4.340 -0.000 0.000 0.207 1034 L C 2.068 178.928 176.870 -0.017 0.000 1.078 1034 L CA 1.110 55.938 54.840 -0.021 0.000 0.749 1034 L CB -0.655 41.388 42.059 -0.026 0.000 0.901 1034 L HN 0.065 nan 8.230 nan 0.000 0.433 1035 L N -0.431 120.775 121.223 -0.029 0.000 2.079 1035 L HA -0.208 4.131 4.340 -0.000 0.000 0.210 1035 L C 1.931 178.804 176.870 0.005 0.000 1.081 1035 L CA 1.960 56.789 54.840 -0.018 0.000 0.752 1035 L CB -0.898 41.126 42.059 -0.059 0.000 0.896 1035 L HN 0.308 nan 8.230 nan 0.000 0.433 1036 D N -0.846 119.553 120.400 -0.001 0.000 2.117 1036 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 1036 D C 2.351 178.659 176.300 0.014 0.000 0.982 1036 D CA 1.535 55.542 54.000 0.012 0.000 0.828 1036 D CB -0.192 40.612 40.800 0.006 0.000 0.967 1036 D HN 0.287 nan 8.370 nan 0.000 0.464 1037 V N 1.311 121.230 119.914 0.008 0.000 2.295 1037 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 1037 V C 2.533 178.637 176.094 0.016 0.000 1.049 1037 V CA 1.120 63.427 62.300 0.012 0.000 1.024 1037 V CB -0.343 31.484 31.823 0.008 0.000 0.648 1037 V HN 0.196 nan 8.190 nan 0.000 0.447 1038 I N 0.140 120.718 120.570 0.013 0.000 2.208 1038 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 1038 I C 2.247 178.379 176.117 0.025 0.000 1.097 1038 I CA 1.642 62.951 61.300 0.016 0.000 1.363 1038 I CB -0.515 37.492 38.000 0.012 0.000 1.051 1038 I HN 0.338 nan 8.210 nan 0.000 0.413 1039 D N 0.289 120.708 120.400 0.033 0.000 2.117 1039 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 1039 D C 2.255 178.572 176.300 0.028 0.000 0.982 1039 D CA 0.904 54.926 54.000 0.037 0.000 0.828 1039 D CB -0.300 40.530 40.800 0.049 0.000 0.967 1039 D HN 0.221 nan 8.370 nan 0.000 0.464 1040 Q N 0.371 120.186 119.800 0.025 0.000 2.152 1040 Q HA -0.089 4.251 4.340 -0.000 0.000 0.206 1040 Q C 2.083 178.097 176.000 0.024 0.000 0.985 1040 Q CA 1.328 57.145 55.803 0.022 0.000 0.863 1040 Q CB -0.498 28.253 28.738 0.020 0.000 0.904 1040 Q HN 0.297 nan 8.270 nan 0.000 0.422 1041 A N 0.261 123.098 122.820 0.027 0.000 1.968 1041 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 1041 A C 2.136 179.739 177.584 0.030 0.000 1.169 1041 A CA 1.045 53.102 52.037 0.033 0.000 0.638 1041 A CB -0.284 18.740 19.000 0.040 0.000 0.812 1041 A HN 0.252 nan 8.150 nan 0.000 0.446 1042 R N -0.465 120.050 120.500 0.025 0.000 2.096 1042 R HA 0.015 4.355 4.340 -0.000 0.000 0.235 1042 R C 1.835 178.146 176.300 0.019 0.000 1.127 1042 R CA 1.404 57.516 56.100 0.021 0.000 0.968 1042 R CB -0.380 29.932 30.300 0.019 0.000 0.861 1042 R HN 0.499 nan 8.270 nan 0.000 0.440 1043 L N 0.213 121.447 121.223 0.018 0.000 2.240 1043 L HA -0.060 4.280 4.340 -0.000 0.000 0.211 1043 L C 2.409 179.288 176.870 0.014 0.000 1.106 1043 L CA 0.909 55.758 54.840 0.014 0.000 0.793 1043 L CB -0.279 41.788 42.059 0.013 0.000 0.927 1043 L HN 0.112 nan 8.230 nan 0.000 0.446 1044 K N 0.140 120.551 120.400 0.018 0.000 2.057 1044 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 1044 K C 2.177 178.787 176.600 0.017 0.000 1.049 1044 K CA 1.582 57.879 56.287 0.017 0.000 0.931 1044 K CB -0.049 32.464 32.500 0.020 0.000 0.714 1044 K HN 0.082 nan 8.250 nan 0.000 0.440 1045 M N 1.006 120.619 119.600 0.022 0.000 2.080 1045 M HA -0.148 4.332 4.480 -0.000 0.000 0.260 1045 M C 1.480 177.789 176.300 0.015 0.000 1.068 1045 M CA 1.630 56.943 55.300 0.022 0.000 1.109 1045 M CB -0.119 32.497 32.600 0.026 0.000 1.342 1045 M HN 0.078 nan 8.290 nan 0.000 0.405 1046 L N 0.313 121.543 121.223 0.013 0.000 2.610 1046 L HA 0.203 4.543 4.340 -0.000 0.000 0.232 1046 L C 1.114 177.988 176.870 0.007 0.000 1.149 1046 L CA -0.010 54.835 54.840 0.009 0.000 0.872 1046 L CB -1.776 40.287 42.059 0.007 0.000 0.992 1046 L HN 0.668 nan 8.230 nan 0.000 0.447 1047 G N 0.000 108.805 108.800 0.008 0.000 5.446 1047 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1047 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1047 G CA 0.000 45.104 45.100 0.006 0.000 0.502 1047 G HN 0.000 nan 8.290 nan 0.000 0.925