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 2ek1_1_G DATA FIRST_RESID 876 DATA SEQUENCE TVIKVQNXPF TVSIDEILDF FYGYQVIPGS VCLKYNEKGX PTGEAXVAFE DATA SEQUENCE SRDEATAAVI DLNDRPIGSR KVKLSGP 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 876 T HA 0.000 nan 4.350 nan 0.000 0.000 876 T C 0.000 174.739 174.700 0.065 0.000 0.000 876 T CA 0.000 62.140 62.100 0.066 0.000 0.000 876 T CB 0.000 68.923 68.868 0.092 0.000 0.000 877 V N 3.142 123.078 119.914 0.037 0.000 2.448 877 V HA 0.749 4.869 4.120 0.000 0.000 0.295 877 V C 0.420 176.538 176.094 0.040 0.000 1.025 877 V CA -1.047 61.258 62.300 0.009 0.000 0.859 877 V CB 1.580 33.389 31.823 -0.023 0.000 0.988 877 V HN 0.829 nan 8.190 nan 0.000 0.431 878 I N 1.467 122.070 120.570 0.055 0.000 2.863 878 I HA 0.730 4.900 4.170 0.000 0.000 0.311 878 I C -0.553 175.592 176.117 0.046 0.000 1.026 878 I CA -0.934 60.413 61.300 0.080 0.000 1.077 878 I CB 2.015 40.111 38.000 0.160 0.000 1.262 878 I HN 0.606 nan 8.210 nan 0.000 0.461 879 K N 3.537 123.970 120.400 0.055 0.000 2.244 879 K HA 0.635 4.955 4.320 0.000 0.000 0.260 879 K C -1.714 174.921 176.600 0.058 0.000 0.951 879 K CA -0.641 55.667 56.287 0.035 0.000 0.826 879 K CB 1.981 34.493 32.500 0.020 0.000 1.108 879 K HN 0.619 nan 8.250 nan 0.000 0.433 880 V N 4.662 124.602 119.914 0.043 0.000 2.417 880 V HA 0.328 4.448 4.120 0.000 0.000 0.291 880 V C -0.544 175.541 176.094 -0.015 0.000 1.024 880 V CA -0.690 61.633 62.300 0.039 0.000 0.861 880 V CB 1.462 33.321 31.823 0.060 0.000 0.985 880 V HN 0.856 nan 8.190 nan 0.000 0.436 881 Q N 2.948 122.736 119.800 -0.020 0.000 2.445 881 Q HA 0.527 4.867 4.340 0.000 0.000 0.281 881 Q C -0.027 175.954 176.000 -0.032 0.000 1.101 881 Q CA -0.771 55.015 55.803 -0.028 0.000 0.833 881 Q CB 2.126 30.858 28.738 -0.010 0.000 1.416 881 Q HN 0.836 nan 8.270 nan 0.000 0.451 885 F N -0.060 119.860 119.950 -0.051 0.000 2.407 885 F HA 0.023 4.550 4.527 0.000 0.000 0.299 885 F C 1.418 177.184 175.800 -0.056 0.000 1.097 885 F CA 1.243 59.207 58.000 -0.061 0.000 1.422 885 F CB -0.349 38.622 39.000 -0.048 0.000 1.067 885 F HN 0.274 nan 8.300 nan 0.000 0.539 886 T N -1.157 113.476 114.554 0.131 0.000 2.756 886 T HA 0.624 4.974 4.350 0.000 0.000 0.290 886 T C -0.744 173.977 174.700 0.034 0.000 0.985 886 T CA -0.691 61.447 62.100 0.062 0.000 0.955 886 T CB 1.339 70.241 68.868 0.058 0.000 0.930 886 T HN -0.110 nan 8.240 nan 0.000 0.451 887 V N 2.990 122.911 119.914 0.011 0.000 2.932 887 V HA 0.784 4.904 4.120 0.000 0.000 0.307 887 V C -0.428 175.672 176.094 0.010 0.000 1.147 887 V CA -0.434 61.869 62.300 0.005 0.000 0.951 887 V CB 2.519 34.333 31.823 -0.016 0.000 1.031 887 V HN 1.305 nan 8.190 nan 0.000 0.426 888 S N 6.201 121.914 115.700 0.022 0.000 2.651 888 S HA 0.512 4.982 4.470 0.000 0.000 0.291 888 S C 0.952 175.574 174.600 0.037 0.000 1.141 888 S CA -0.798 57.420 58.200 0.029 0.000 1.027 888 S CB 1.463 64.684 63.200 0.035 0.000 1.043 888 S HN 0.626 nan 8.310 nan 0.000 0.530 889 I N 1.313 121.906 120.570 0.038 0.000 2.361 889 I HA -0.120 4.050 4.170 0.000 0.000 0.251 889 I C 1.920 178.079 176.117 0.070 0.000 1.133 889 I CA 1.124 62.452 61.300 0.048 0.000 1.413 889 I CB -1.516 36.505 38.000 0.035 0.000 1.073 889 I HN 0.709 nan 8.210 nan 0.000 0.424 890 D N 0.904 121.341 120.400 0.062 0.000 2.144 890 D HA -0.180 4.460 4.640 0.000 0.000 0.199 890 D C 2.097 178.459 176.300 0.103 0.000 0.984 890 D CA 1.088 55.134 54.000 0.076 0.000 0.834 890 D CB 0.082 40.919 40.800 0.062 0.000 0.955 890 D HN 0.486 nan 8.370 nan 0.000 0.465 891 E N 0.023 120.277 120.200 0.091 0.000 2.106 891 E HA -0.073 4.277 4.350 0.000 0.000 0.192 891 E C 2.329 179.015 176.600 0.144 0.000 0.984 891 E CA 0.391 56.852 56.400 0.102 0.000 0.806 891 E CB 0.124 29.859 29.700 0.059 0.000 0.750 891 E HN 0.318 nan 8.360 nan 0.000 0.458 892 I N 0.965 121.622 120.570 0.144 0.000 2.202 892 I HA -0.256 3.914 4.170 0.000 0.000 0.242 892 I C 2.306 178.685 176.117 0.435 0.000 1.091 892 I CA 0.940 62.383 61.300 0.239 0.000 1.368 892 I CB -0.204 37.909 38.000 0.189 0.000 1.058 892 I HN 0.095 nan 8.210 nan 0.000 0.410 893 L N 0.217 121.628 121.223 0.313 0.000 1.994 893 L HA -0.254 4.086 4.340 0.000 0.000 0.208 893 L C 2.262 179.327 176.870 0.326 0.000 1.071 893 L CA 1.367 56.398 54.840 0.318 0.000 0.745 893 L CB -0.833 41.317 42.059 0.152 0.000 0.892 893 L HN 0.274 nan 8.230 nan 0.000 0.431 894 D N -0.149 120.404 120.400 0.256 0.000 2.158 894 D HA -0.254 4.387 4.640 0.000 0.000 0.197 894 D C 1.927 178.411 176.300 0.307 0.000 0.995 894 D CA 1.436 55.611 54.000 0.292 0.000 0.846 894 D CB -0.150 40.792 40.800 0.237 0.000 0.941 894 D HN 0.281 nan 8.370 nan 0.000 0.456 895 F N -0.066 119.930 119.950 0.075 0.000 2.293 895 F HA -0.100 4.428 4.527 0.000 0.000 0.300 895 F C 1.487 177.172 175.800 -0.191 0.000 1.086 895 F CA 0.981 58.910 58.000 -0.119 0.000 1.375 895 F CB -0.202 38.613 39.000 -0.308 0.000 1.045 895 F HN -0.176 nan 8.300 nan 0.000 0.516 896 F N -1.058 119.075 119.950 0.306 0.000 2.660 896 F HA 0.126 4.653 4.527 0.000 0.000 0.302 896 F C 0.082 176.110 175.800 0.381 0.000 1.103 896 F CA -0.527 57.647 58.000 0.290 0.000 1.340 896 F CB -0.966 38.281 39.000 0.411 0.000 1.048 896 F HN -0.218 nan 8.300 nan 0.000 0.551 897 Y N 1.657 122.096 120.300 0.232 0.000 2.954 897 Y HA 0.146 4.697 4.550 0.000 0.000 0.351 897 Y C 1.266 177.226 175.900 0.101 0.000 1.282 897 Y CA 1.084 59.272 58.100 0.147 0.000 1.614 897 Y CB -0.048 38.447 38.460 0.058 0.000 1.183 897 Y HN 0.399 nan 8.280 nan 0.000 0.566 898 G N 3.202 112.142 108.800 0.234 0.000 2.313 898 G HA2 -0.289 3.671 3.960 0.000 0.000 0.215 898 G HA3 -0.289 3.671 3.960 0.000 0.000 0.215 898 G C -0.273 174.549 174.900 -0.130 0.000 1.023 898 G CA -0.053 45.060 45.100 0.022 0.000 0.626 898 G HN 0.605 nan 8.290 nan 0.000 0.503 899 Y N 0.989 121.387 120.300 0.163 0.000 2.301 899 Y HA 0.630 5.180 4.550 0.000 0.000 0.325 899 Y C 0.894 176.932 175.900 0.229 0.000 1.203 899 Y CA -0.415 57.773 58.100 0.147 0.000 1.255 899 Y CB 0.985 39.509 38.460 0.106 0.000 1.232 899 Y HN 0.098 nan 8.280 nan 0.000 0.501 900 Q N 2.225 122.244 119.800 0.365 0.000 2.452 900 Q HA 0.258 4.598 4.340 0.000 0.000 0.230 900 Q C -0.925 175.333 176.000 0.431 0.000 1.180 900 Q CA -0.230 55.748 55.803 0.292 0.000 0.914 900 Q CB 0.443 29.286 28.738 0.176 0.000 1.408 900 Q HN 0.516 nan 8.270 nan 0.000 0.520 901 V N 5.218 125.274 119.914 0.236 0.000 2.383 901 V HA 0.379 4.500 4.120 0.000 0.000 0.275 901 V C -0.086 175.909 176.094 -0.165 0.000 1.036 901 V CA -0.730 61.429 62.300 -0.234 0.000 0.889 901 V CB 0.639 32.218 31.823 -0.407 0.000 0.985 901 V HN 0.688 nan 8.190 nan 0.000 0.459 902 I N 10.785 131.228 120.570 -0.211 0.000 2.828 902 I HA 0.113 4.283 4.170 0.000 0.000 0.292 902 I C -1.583 174.463 176.117 -0.120 0.000 1.206 902 I CA -0.645 60.581 61.300 -0.124 0.000 1.420 902 I CB 0.303 38.231 38.000 -0.121 0.000 1.368 902 I HN 0.568 nan 8.210 nan 0.000 0.556 903 P HA 0.009 nan 4.420 nan 0.000 0.269 903 P C 0.821 178.087 177.300 -0.058 0.000 1.209 903 P CA 0.499 63.565 63.100 -0.056 0.000 0.776 903 P CB 0.987 32.667 31.700 -0.034 0.000 0.876 904 G N 2.091 110.860 108.800 -0.051 0.000 2.234 904 G HA2 -0.335 3.626 3.960 0.000 0.000 0.260 904 G HA3 -0.335 3.626 3.960 0.000 0.000 0.260 904 G C 1.022 175.886 174.900 -0.059 0.000 0.987 904 G CA 0.619 45.693 45.100 -0.044 0.000 0.625 904 G HN 0.708 nan 8.290 nan 0.000 0.532 905 S N -0.605 115.040 115.700 -0.092 0.000 2.558 905 S HA 0.429 4.899 4.470 0.000 0.000 0.217 905 S C 0.949 175.478 174.600 -0.118 0.000 0.975 905 S CA 0.652 58.784 58.200 -0.112 0.000 0.912 905 S CB 0.441 63.547 63.200 -0.155 0.000 0.776 905 S HN 0.919 nan 8.310 nan 0.000 0.526 906 V N 3.504 123.355 119.914 -0.105 0.000 2.425 906 V HA 0.199 4.320 4.120 0.000 0.000 0.276 906 V C 0.739 176.808 176.094 -0.043 0.000 1.017 906 V CA -0.624 61.626 62.300 -0.083 0.000 1.062 906 V CB -1.018 30.778 31.823 -0.045 0.000 0.997 906 V HN 0.752 nan 8.190 nan 0.000 0.476 907 C N 5.818 125.094 119.300 -0.040 0.000 2.340 907 C HA 0.721 5.182 4.460 0.000 0.000 0.323 907 C C -0.354 174.632 174.990 -0.006 0.000 1.260 907 C CA -1.345 57.672 59.018 -0.003 0.000 1.464 907 C CB -0.093 27.650 27.740 0.006 0.000 2.156 907 C HN 0.744 nan 8.230 nan 0.000 0.476 908 L N 3.742 124.973 121.223 0.014 0.000 2.367 908 L HA 0.330 4.670 4.340 0.000 0.000 0.275 908 L C 0.637 177.439 176.870 -0.112 0.000 1.129 908 L CA 0.293 55.081 54.840 -0.087 0.000 0.839 908 L CB 0.421 42.401 42.059 -0.132 0.000 1.133 908 L HN 0.724 nan 8.230 nan 0.000 0.453 909 K N 3.022 123.299 120.400 -0.205 0.000 2.144 909 K HA 0.421 4.741 4.320 0.000 0.000 0.270 909 K C -1.268 175.082 176.600 -0.418 0.000 1.005 909 K CA -0.457 55.738 56.287 -0.153 0.000 0.932 909 K CB 1.051 33.479 32.500 -0.120 0.000 1.021 909 K HN 0.268 nan 8.250 nan 0.000 0.462 910 Y N 1.206 121.455 120.300 -0.085 0.000 2.429 910 Y HA 0.116 4.666 4.550 0.000 0.000 0.342 910 Y C 0.586 176.441 175.900 -0.076 0.000 1.004 910 Y CA -0.966 57.082 58.100 -0.086 0.000 1.075 910 Y CB 1.317 39.742 38.460 -0.059 0.000 1.214 910 Y HN 0.714 nan 8.280 nan 0.000 0.455 911 N N -0.160 118.547 118.700 0.012 0.000 2.374 911 N HA 0.037 4.777 4.740 0.000 0.000 0.284 911 N C 0.793 176.333 175.510 0.050 0.000 1.280 911 N CA -0.319 52.737 53.050 0.010 0.000 0.963 911 N CB 0.263 38.745 38.487 -0.007 0.000 1.141 911 N HN 0.758 nan 8.380 nan 0.000 0.565 912 E N -0.703 119.516 120.200 0.033 0.000 2.153 912 E HA -0.143 4.208 4.350 0.000 0.000 0.194 912 E C 0.822 177.443 176.600 0.034 0.000 0.988 912 E CA 1.062 57.481 56.400 0.030 0.000 0.811 912 E CB 0.017 29.729 29.700 0.021 0.000 0.746 912 E HN 0.537 nan 8.360 nan 0.000 0.466 913 K N -0.133 120.291 120.400 0.041 0.000 2.486 913 K HA 0.122 4.442 4.320 0.000 0.000 0.194 913 K C 0.672 177.304 176.600 0.053 0.000 1.033 913 K CA 0.294 56.606 56.287 0.041 0.000 1.004 913 K CB 0.482 33.008 32.500 0.044 0.000 0.798 913 K HN 0.255 nan 8.250 nan 0.000 0.495 917 T N -4.379 109.662 114.554 -0.855 0.000 3.043 917 T HA 0.457 4.807 4.350 0.000 0.000 0.272 917 T C 1.124 175.248 174.700 -0.960 0.000 0.990 917 T CA 0.915 62.422 62.100 -0.988 0.000 0.897 917 T CB 0.031 68.620 68.868 -0.465 0.000 1.111 917 T HN 1.266 nan 8.240 nan 0.000 0.529 918 G N 1.290 109.661 108.800 -0.715 0.000 2.143 918 G HA2 -0.187 3.773 3.960 0.000 0.000 0.249 918 G HA3 -0.187 3.773 3.960 0.000 0.000 0.249 918 G C -0.338 174.453 174.900 -0.182 0.000 0.981 918 G CA 0.168 45.100 45.100 -0.280 0.000 0.665 918 G HN 0.683 nan 8.290 nan 0.000 0.528 919 E N -0.653 119.407 120.200 -0.233 0.000 2.336 919 E HA 0.827 5.178 4.350 0.000 0.000 0.267 919 E C 0.050 176.563 176.600 -0.145 0.000 0.906 919 E CA -0.377 55.933 56.400 -0.150 0.000 0.781 919 E CB 2.274 31.900 29.700 -0.124 0.000 1.261 919 E HN 1.031 nan 8.360 nan 0.000 0.436 923 A N 4.447 126.946 122.820 -0.535 0.000 2.317 923 A HA 0.999 5.319 4.320 0.000 0.000 0.327 923 A C -1.199 175.962 177.584 -0.705 0.000 1.178 923 A CA -0.263 51.499 52.037 -0.459 0.000 0.817 923 A CB 0.796 19.662 19.000 -0.224 0.000 1.189 923 A HN 0.612 nan 8.150 nan 0.000 0.489 924 F N 0.050 119.950 119.950 -0.084 0.000 2.541 924 F HA 0.434 4.961 4.527 0.000 0.000 0.331 924 F C 1.462 177.247 175.800 -0.024 0.000 1.057 924 F CA -0.629 57.338 58.000 -0.055 0.000 0.975 924 F CB 1.073 40.044 39.000 -0.049 0.000 1.246 924 F HN 0.633 nan 8.300 nan 0.000 0.484 925 E N 0.354 120.679 120.200 0.208 0.000 2.058 925 E HA -0.110 4.240 4.350 0.000 0.000 0.194 925 E C 0.575 177.234 176.600 0.098 0.000 0.997 925 E CA 1.369 57.837 56.400 0.112 0.000 0.801 925 E CB -0.345 29.415 29.700 0.099 0.000 0.746 925 E HN 0.485 nan 8.360 nan 0.000 0.450 926 S N -1.233 114.537 115.700 0.116 0.000 2.599 926 S HA 0.441 4.912 4.470 0.000 0.000 0.287 926 S C 0.480 175.126 174.600 0.076 0.000 1.105 926 S CA -0.870 57.376 58.200 0.076 0.000 0.899 926 S CB 2.753 65.984 63.200 0.051 0.000 1.100 926 S HN 0.023 nan 8.310 nan 0.000 0.482 927 R N 0.154 120.685 120.500 0.052 0.000 2.293 927 R HA -0.080 4.260 4.340 0.000 0.000 0.219 927 R C 0.422 176.732 176.300 0.017 0.000 1.091 927 R CA 1.383 57.508 56.100 0.041 0.000 1.004 927 R CB -0.381 29.937 30.300 0.030 0.000 0.865 927 R HN 0.708 nan 8.270 nan 0.000 0.469 928 D N 0.371 120.781 120.400 0.016 0.000 2.107 928 D HA -0.163 4.477 4.640 0.000 0.000 0.204 928 D C 1.628 177.915 176.300 -0.021 0.000 0.978 928 D CA 1.104 55.105 54.000 0.003 0.000 0.852 928 D CB -0.219 40.589 40.800 0.013 0.000 1.008 928 D HN 0.162 nan 8.370 nan 0.000 0.458 929 E N 1.159 121.351 120.200 -0.014 0.000 2.114 929 E HA -0.194 4.156 4.350 0.000 0.000 0.199 929 E C 1.784 178.193 176.600 -0.318 0.000 1.008 929 E CA 1.662 58.025 56.400 -0.062 0.000 0.810 929 E CB -0.284 29.435 29.700 0.030 0.000 0.739 929 E HN 0.199 nan 8.360 nan 0.000 0.456 930 A N -0.622 122.069 122.820 -0.214 0.000 1.832 930 A HA -0.178 4.142 4.320 0.000 0.000 0.214 930 A C 2.569 180.033 177.584 -0.200 0.000 1.200 930 A CA 2.351 54.247 52.037 -0.236 0.000 0.610 930 A CB -1.450 17.608 19.000 0.097 0.000 0.842 930 A HN 0.402 nan 8.150 nan 0.000 0.444 931 T N -0.574 113.930 114.554 -0.084 0.000 2.897 931 T HA -0.006 4.344 4.350 0.000 0.000 0.271 931 T C 1.793 176.445 174.700 -0.079 0.000 1.084 931 T CA 1.860 63.927 62.100 -0.056 0.000 1.123 931 T CB -0.483 68.373 68.868 -0.019 0.000 0.865 931 T HN 0.535 nan 8.240 nan 0.000 0.496 932 A N 0.719 123.474 122.820 -0.108 0.000 1.898 932 A HA 0.329 4.649 4.320 0.000 0.000 0.216 932 A C 2.731 180.225 177.584 -0.149 0.000 1.181 932 A CA 1.730 53.729 52.037 -0.063 0.000 0.620 932 A CB -1.223 17.796 19.000 0.031 0.000 0.819 932 A HN 0.645 nan 8.150 nan 0.000 0.442 933 A N -0.554 122.017 122.820 -0.415 0.000 1.930 933 A HA 0.057 4.377 4.320 0.000 0.000 0.217 933 A C 2.208 179.671 177.584 -0.200 0.000 1.175 933 A CA 1.625 53.283 52.037 -0.632 0.000 0.627 933 A CB -0.848 17.557 19.000 -0.992 0.000 0.815 933 A HN 0.347 nan 8.150 nan 0.000 0.443 934 V N -0.417 119.440 119.914 -0.096 0.000 2.295 934 V HA -0.253 3.867 4.120 0.000 0.000 0.246 934 V C 2.365 178.464 176.094 0.008 0.000 1.049 934 V CA 2.176 64.487 62.300 0.017 0.000 1.024 934 V CB -0.599 31.237 31.823 0.021 0.000 0.648 934 V HN 0.584 nan 8.190 nan 0.000 0.447 935 I N 0.089 120.649 120.570 -0.017 0.000 2.193 935 I HA -0.156 4.014 4.170 0.000 0.000 0.240 935 I C 2.109 178.224 176.117 -0.003 0.000 1.084 935 I CA 1.635 62.933 61.300 -0.003 0.000 1.365 935 I CB -0.367 37.631 38.000 -0.003 0.000 1.064 935 I HN 0.273 nan 8.210 nan 0.000 0.410 936 D N 0.238 120.629 120.400 -0.014 0.000 2.104 936 D HA -0.175 4.465 4.640 0.000 0.000 0.194 936 D C 2.178 178.463 176.300 -0.025 0.000 0.994 936 D CA 1.673 55.674 54.000 0.001 0.000 0.830 936 D CB -0.283 40.553 40.800 0.060 0.000 0.959 936 D HN 0.331 nan 8.370 nan 0.000 0.452 937 L N -0.234 120.950 121.223 -0.065 0.000 2.375 937 L HA 0.059 4.399 4.340 0.000 0.000 0.215 937 L C 0.764 177.679 176.870 0.075 0.000 1.108 937 L CA -0.331 54.457 54.840 -0.087 0.000 0.830 937 L CB -0.441 41.440 42.059 -0.296 0.000 0.959 937 L HN -0.067 nan 8.230 nan 0.000 0.457 938 N N 1.018 119.770 118.700 0.087 0.000 2.232 938 N HA -0.226 4.514 4.740 0.000 0.000 0.251 938 N C 0.693 176.258 175.510 0.091 0.000 1.242 938 N CA 1.159 54.272 53.050 0.104 0.000 0.837 938 N CB 0.238 38.763 38.487 0.063 0.000 1.079 938 N HN 0.191 nan 8.380 nan 0.000 0.461 939 D N -0.616 119.836 120.400 0.087 0.000 2.978 939 D HA -0.236 4.405 4.640 0.000 0.000 0.205 939 D C -0.469 175.882 176.300 0.085 0.000 1.093 939 D CA 1.162 55.200 54.000 0.064 0.000 1.006 939 D CB -0.610 40.215 40.800 0.042 0.000 1.116 939 D HN 0.612 nan 8.370 nan 0.000 0.419 940 R N 0.372 120.964 120.500 0.154 0.000 2.637 940 R HA 0.446 4.787 4.340 0.000 0.000 0.269 940 R C -2.125 174.306 176.300 0.219 0.000 1.089 940 R CA -0.798 55.416 56.100 0.189 0.000 1.177 940 R CB 0.562 30.983 30.300 0.201 0.000 1.091 940 R HN 0.182 nan 8.270 nan 0.000 0.540 941 P HA 0.160 nan 4.420 nan 0.000 0.287 941 P C -0.226 177.110 177.300 0.061 0.000 1.270 941 P CA -0.312 62.839 63.100 0.085 0.000 0.844 941 P CB 1.376 33.108 31.700 0.054 0.000 1.068 942 I N 0.594 121.121 120.570 -0.071 0.000 3.578 942 I HA 0.170 4.340 4.170 0.000 0.000 0.238 942 I C 1.882 177.982 176.117 -0.028 0.000 1.080 942 I CA 0.884 62.118 61.300 -0.110 0.000 1.538 942 I CB -1.173 36.686 38.000 -0.236 0.000 1.477 942 I HN 0.455 nan 8.210 nan 0.000 0.464 943 G N -0.592 108.189 108.800 -0.031 0.000 3.348 943 G HA2 -0.044 3.916 3.960 0.000 0.000 0.180 943 G HA3 -0.044 3.916 3.960 0.000 0.000 0.180 943 G C 0.925 175.825 174.900 -0.000 0.000 1.915 943 G CA 0.610 45.707 45.100 -0.006 0.000 0.937 943 G HN 0.261 nan 8.290 nan 0.000 0.564 944 S N 0.171 115.869 115.700 -0.003 0.000 2.634 944 S HA 0.261 4.731 4.470 0.000 0.000 0.221 944 S C 0.567 175.164 174.600 -0.005 0.000 0.952 944 S CA -0.279 57.919 58.200 -0.002 0.000 0.930 944 S CB -0.365 62.831 63.200 -0.006 0.000 0.780 944 S HN 0.348 nan 8.310 nan 0.000 0.498 945 R N 1.327 121.821 120.500 -0.010 0.000 2.562 945 R HA 0.433 4.773 4.340 0.000 0.000 0.298 945 R C -0.895 175.394 176.300 -0.018 0.000 0.961 945 R CA -0.777 55.315 56.100 -0.013 0.000 0.881 945 R CB 1.395 31.686 30.300 -0.015 0.000 1.159 945 R HN 0.110 nan 8.270 nan 0.000 0.450 946 K N 1.634 122.030 120.400 -0.006 0.000 2.322 946 K HA 0.205 4.525 4.320 0.000 0.000 0.283 946 K C -0.247 176.342 176.600 -0.019 0.000 1.042 946 K CA -0.312 55.977 56.287 0.003 0.000 0.958 946 K CB 1.157 33.665 32.500 0.014 0.000 0.984 946 K HN 0.206 nan 8.250 nan 0.000 0.473 947 V N 3.265 123.157 119.914 -0.038 0.000 2.644 947 V HA 0.196 4.316 4.120 0.000 0.000 0.295 947 V C -0.104 175.982 176.094 -0.013 0.000 1.053 947 V CA -0.659 61.592 62.300 -0.082 0.000 0.987 947 V CB 1.474 33.139 31.823 -0.264 0.000 1.006 947 V HN 0.586 nan 8.190 nan 0.000 0.472 948 K N 3.555 123.949 120.400 -0.009 0.000 2.265 948 K HA 0.601 4.921 4.320 0.000 0.000 0.267 948 K C -1.095 175.531 176.600 0.043 0.000 0.994 948 K CA -0.119 56.181 56.287 0.023 0.000 0.860 948 K CB 1.042 33.551 32.500 0.016 0.000 1.099 948 K HN 0.539 nan 8.250 nan 0.000 0.448 949 L N 2.721 123.989 121.223 0.075 0.000 2.283 949 L HA 0.319 4.659 4.340 0.000 0.000 0.281 949 L C -0.037 176.880 176.870 0.079 0.000 1.033 949 L CA -0.704 54.200 54.840 0.108 0.000 0.848 949 L CB 1.599 43.764 42.059 0.177 0.000 1.226 949 L HN 0.543 nan 8.230 nan 0.000 0.429 950 S N 2.203 117.941 115.700 0.063 0.000 2.481 950 S HA 0.260 4.730 4.470 0.000 0.000 0.282 950 S C 0.883 175.514 174.600 0.052 0.000 1.243 950 S CA -0.468 57.760 58.200 0.046 0.000 1.078 950 S CB 0.378 63.598 63.200 0.033 0.000 0.916 950 S HN 0.713 nan 8.310 nan 0.000 0.495 951 G N 6.288 115.113 108.800 0.040 0.000 2.670 951 G HA2 0.192 4.152 3.960 0.000 0.000 0.233 951 G HA3 0.192 4.152 3.960 0.000 0.000 0.233 951 G C -1.937 172.985 174.900 0.037 0.000 1.251 951 G CA -0.830 44.291 45.100 0.036 0.000 0.849 951 G HN 0.613 nan 8.290 nan 0.000 0.588 952 P HA 0.000 nan 4.420 nan 0.000 0.000 952 P CA 0.000 63.125 63.100 0.042 0.000 0.000 952 P CB 0.000 31.727 31.700 0.045 0.000 0.000