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 2o8o_1_A DATA FIRST_RESID 896 DATA SEQUENCE KLKEKENNDS SDKATVIPNF NTTMQGSLLG DDSRDYYSFE VKEEGEVNIE DATA SEQUENCE LDKKDEFGVT WTLHPESXXX DRITYGQVDG NKVSNKVKLR PGKYYLLVYK DATA SEQUENCE YSGSGNYELR VNK 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 896 K HA 0.000 nan 4.320 nan 0.000 0.191 896 K C 0.000 176.595 176.600 -0.009 0.000 0.988 896 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 896 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 897 L N 2.890 124.109 121.223 -0.007 0.000 2.410 897 L HA 0.319 4.659 4.340 -0.000 0.000 0.273 897 L C -0.145 176.733 176.870 0.013 0.000 1.152 897 L CA 0.174 55.017 54.840 0.005 0.000 0.855 897 L CB 0.487 42.550 42.059 0.006 0.000 1.129 897 L HN 0.139 nan 8.230 nan 0.000 0.463 898 K N 2.294 122.709 120.400 0.025 0.000 2.259 898 K HA 0.305 4.625 4.320 -0.000 0.000 0.249 898 K C -0.307 176.336 176.600 0.073 0.000 0.942 898 K CA -0.819 55.486 56.287 0.030 0.000 0.816 898 K CB 2.200 34.705 32.500 0.008 0.000 1.155 898 K HN 0.591 nan 8.250 nan 0.000 0.428 899 E N 1.488 121.751 120.200 0.105 0.000 2.447 899 E HA 0.030 4.380 4.350 -0.000 0.000 0.259 899 E C -0.791 175.832 176.600 0.039 0.000 1.196 899 E CA -0.210 56.256 56.400 0.111 0.000 0.995 899 E CB 0.374 30.140 29.700 0.110 0.000 0.974 899 E HN 0.023 nan 8.360 nan 0.000 0.465 900 K N 1.694 122.101 120.400 0.011 0.000 2.621 900 K HA 0.261 4.581 4.320 -0.000 0.000 0.233 900 K C -1.060 175.536 176.600 -0.006 0.000 0.972 900 K CA -0.446 55.844 56.287 0.005 0.000 0.988 900 K CB 1.293 33.799 32.500 0.010 0.000 1.187 900 K HN 0.387 nan 8.250 nan 0.000 0.471 901 E N 1.056 121.257 120.200 0.003 0.000 2.373 901 E HA 0.062 4.411 4.350 -0.000 0.000 0.263 901 E C -0.020 176.584 176.600 0.008 0.000 1.073 901 E CA -0.382 56.022 56.400 0.007 0.000 0.894 901 E CB 0.958 30.667 29.700 0.015 0.000 1.008 901 E HN 0.304 nan 8.360 nan 0.000 0.420 902 N N 2.219 120.925 118.700 0.010 0.000 2.458 902 N HA -0.018 4.722 4.740 -0.000 0.000 0.270 902 N C -0.490 175.028 175.510 0.015 0.000 1.102 902 N CA -0.097 52.962 53.050 0.016 0.000 0.967 902 N CB 0.286 38.784 38.487 0.018 0.000 1.078 902 N HN 0.329 nan 8.380 nan 0.000 0.471 903 N N 1.730 120.442 118.700 0.020 0.000 2.497 903 N HA 0.142 4.882 4.740 -0.000 0.000 0.284 903 N C -0.884 174.679 175.510 0.088 0.000 1.459 903 N CA -0.464 52.600 53.050 0.023 0.000 0.899 903 N CB 0.383 38.840 38.487 -0.051 0.000 1.316 903 N HN 0.284 nan 8.380 nan 0.000 0.500 904 D N -0.104 120.350 120.400 0.091 0.000 2.340 904 D HA 0.026 4.666 4.640 -0.000 0.000 0.220 904 D C -0.002 176.415 176.300 0.195 0.000 1.039 904 D CA 0.506 54.583 54.000 0.129 0.000 0.866 904 D CB 0.278 41.129 40.800 0.084 0.000 0.913 904 D HN 0.501 nan 8.370 nan 0.000 0.523 905 S N -1.653 114.146 115.700 0.166 0.000 2.588 905 S HA 0.361 4.830 4.470 -0.000 0.000 0.275 905 S C 1.000 175.486 174.600 -0.191 0.000 1.130 905 S CA -0.378 57.869 58.200 0.079 0.000 0.855 905 S CB 1.920 65.117 63.200 -0.005 0.000 1.116 905 S HN -0.069 nan 8.310 nan 0.000 0.472 906 S N 0.402 115.695 115.700 -0.678 0.000 2.428 906 S HA -0.149 4.321 4.470 -0.000 0.000 0.230 906 S C 1.346 175.650 174.600 -0.493 0.000 1.014 906 S CA 1.300 58.839 58.200 -1.102 0.000 0.957 906 S CB -0.945 61.232 63.200 -1.705 0.000 0.784 906 S HN 0.900 nan 8.310 nan 0.000 0.499 907 D N 1.892 122.104 120.400 -0.314 0.000 2.263 907 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 907 D C 1.167 177.427 176.300 -0.066 0.000 0.971 907 D CA 1.027 54.943 54.000 -0.140 0.000 0.867 907 D CB -0.402 40.335 40.800 -0.106 0.000 0.929 907 D HN 0.521 nan 8.370 nan 0.000 0.492 908 K N -0.067 120.297 120.400 -0.061 0.000 2.455 908 K HA 0.445 4.765 4.320 -0.000 0.000 0.206 908 K C 0.190 176.795 176.600 0.008 0.000 1.027 908 K CA -0.250 56.029 56.287 -0.014 0.000 1.113 908 K CB 1.256 33.754 32.500 -0.003 0.000 0.850 908 K HN 0.120 nan 8.250 nan 0.000 0.503 909 A N 1.392 124.223 122.820 0.019 0.000 2.531 909 A HA 0.070 4.389 4.320 -0.000 0.000 0.236 909 A C 0.219 177.835 177.584 0.054 0.000 1.062 909 A CA 0.337 52.424 52.037 0.083 0.000 0.760 909 A CB 0.059 19.185 19.000 0.210 0.000 0.995 909 A HN 0.173 nan 8.150 nan 0.000 0.501 910 T N 2.553 117.097 114.554 -0.017 0.000 2.779 910 T HA 0.340 4.690 4.350 -0.000 0.000 0.296 910 T C 0.284 175.076 174.700 0.153 0.000 0.938 910 T CA -0.260 61.847 62.100 0.012 0.000 1.119 910 T CB 0.442 69.252 68.868 -0.097 0.000 0.891 910 T HN 0.424 nan 8.240 nan 0.000 0.526 911 V N 5.552 125.538 119.914 0.119 0.000 2.572 911 V HA 0.161 4.281 4.120 -0.000 0.000 0.291 911 V C 0.586 176.761 176.094 0.135 0.000 1.039 911 V CA -0.185 62.183 62.300 0.113 0.000 1.055 911 V CB 0.301 32.155 31.823 0.053 0.000 0.969 911 V HN 0.748 nan 8.190 nan 0.000 0.482 912 I N 8.506 129.153 120.570 0.127 0.000 2.291 912 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 912 I C -1.047 175.032 176.117 -0.063 0.000 1.050 912 I CA -1.504 59.814 61.300 0.031 0.000 1.245 912 I CB 1.582 39.566 38.000 -0.026 0.000 1.405 912 I HN 0.534 nan 8.210 nan 0.000 0.478 913 P HA -0.019 nan 4.420 nan 0.000 0.223 913 P C -0.105 177.110 177.300 -0.142 0.000 1.151 913 P CA 1.094 64.150 63.100 -0.073 0.000 0.787 913 P CB 0.399 32.077 31.700 -0.036 0.000 0.788 914 N N -1.242 117.335 118.700 -0.205 0.000 2.396 914 N HA 0.255 4.995 4.740 -0.000 0.000 0.275 914 N C -0.617 174.671 175.510 -0.371 0.000 1.218 914 N CA -0.600 52.308 53.050 -0.238 0.000 0.812 914 N CB 1.221 39.660 38.487 -0.080 0.000 1.592 914 N HN -0.177 nan 8.380 nan 0.000 0.480 915 F N 1.020 120.919 119.950 -0.084 0.000 2.485 915 F HA 0.126 4.653 4.527 -0.000 0.000 0.327 915 F C 1.390 177.126 175.800 -0.107 0.000 1.203 915 F CA -0.036 57.882 58.000 -0.137 0.000 1.295 915 F CB 0.239 39.163 39.000 -0.127 0.000 1.191 915 F HN 0.417 nan 8.300 nan 0.000 0.588 916 N N 0.087 118.831 118.700 0.074 0.000 2.727 916 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 916 N C -0.951 174.548 175.510 -0.018 0.000 1.048 916 N CA 0.921 53.979 53.050 0.013 0.000 0.714 916 N CB -1.694 36.809 38.487 0.027 0.000 0.959 916 N HN 0.529 nan 8.380 nan 0.000 0.544 917 T N 0.196 114.718 114.554 -0.053 0.000 2.937 917 T HA 0.286 4.636 4.350 -0.000 0.000 0.297 917 T C 0.080 174.737 174.700 -0.072 0.000 0.991 917 T CA -0.437 61.628 62.100 -0.058 0.000 0.990 917 T CB 1.758 70.584 68.868 -0.071 0.000 0.991 917 T HN -0.022 nan 8.240 nan 0.000 0.440 918 T N 5.818 120.341 114.554 -0.052 0.000 2.814 918 T HA 0.319 4.669 4.350 -0.000 0.000 0.297 918 T C 0.217 174.887 174.700 -0.050 0.000 0.956 918 T CA -0.513 61.555 62.100 -0.052 0.000 1.123 918 T CB 0.096 68.944 68.868 -0.034 0.000 0.902 918 T HN 0.288 nan 8.240 nan 0.000 0.528 919 M N 3.439 122.999 119.600 -0.066 0.000 2.238 919 M HA 0.323 4.803 4.480 -0.000 0.000 0.350 919 M C 0.172 176.441 176.300 -0.051 0.000 1.138 919 M CA -0.574 54.701 55.300 -0.041 0.000 1.040 919 M CB 1.442 33.998 32.600 -0.074 0.000 1.639 919 M HN 0.533 nan 8.290 nan 0.000 0.451 920 Q N 1.123 120.890 119.800 -0.056 0.000 2.257 920 Q HA 0.751 5.091 4.340 -0.000 0.000 0.255 920 Q C 0.149 176.019 176.000 -0.217 0.000 0.920 920 Q CA -0.436 55.284 55.803 -0.139 0.000 0.927 920 Q CB 2.133 30.816 28.738 -0.092 0.000 1.229 920 Q HN 0.952 nan 8.270 nan 0.000 0.433 921 G N 0.451 108.905 108.800 -0.578 0.000 2.727 921 G HA2 0.630 4.590 3.960 -0.000 0.000 0.289 921 G HA3 0.630 4.590 3.960 -0.000 0.000 0.289 921 G C -1.349 173.156 174.900 -0.657 0.000 1.418 921 G CA -0.538 44.205 45.100 -0.596 0.000 0.818 921 G HN 0.562 nan 8.290 nan 0.000 0.486 922 S N -1.239 114.354 115.700 -0.178 0.000 2.556 922 S HA 0.714 5.184 4.470 -0.000 0.000 0.271 922 S C -1.140 173.591 174.600 0.218 0.000 1.135 922 S CA -0.748 57.465 58.200 0.022 0.000 0.858 922 S CB 1.786 64.958 63.200 -0.046 0.000 1.114 922 S HN 0.681 nan 8.310 nan 0.000 0.468 923 L N 2.351 123.690 121.223 0.193 0.000 2.529 923 L HA 0.430 4.770 4.340 -0.000 0.000 0.246 923 L C -1.248 175.613 176.870 -0.015 0.000 1.394 923 L CA -0.277 54.663 54.840 0.166 0.000 0.906 923 L CB 0.588 42.843 42.059 0.327 0.000 1.170 923 L HN 0.550 nan 8.230 nan 0.000 0.501 924 L N 1.145 122.351 121.223 -0.028 0.000 2.289 924 L HA 0.754 5.094 4.340 -0.000 0.000 0.285 924 L C 1.272 178.129 176.870 -0.023 0.000 1.049 924 L CA -0.245 54.554 54.840 -0.068 0.000 0.804 924 L CB 1.223 43.242 42.059 -0.067 0.000 1.195 924 L HN 0.591 nan 8.230 nan 0.000 0.428 925 G N 3.246 112.030 108.800 -0.027 0.000 2.574 925 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.286 925 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.286 925 G C 0.381 175.293 174.900 0.021 0.000 1.212 925 G CA 0.519 45.618 45.100 -0.003 0.000 0.979 925 G HN 0.956 nan 8.290 nan 0.000 0.557 926 D N 0.949 121.364 120.400 0.024 0.000 2.336 926 D HA 0.205 4.845 4.640 -0.000 0.000 0.229 926 D C 0.627 176.956 176.300 0.048 0.000 1.061 926 D CA 0.842 54.864 54.000 0.036 0.000 0.875 926 D CB 0.053 40.871 40.800 0.030 0.000 0.904 926 D HN 0.445 nan 8.370 nan 0.000 0.525 927 D N 0.189 120.619 120.400 0.050 0.000 2.402 927 D HA 0.132 4.772 4.640 -0.000 0.000 0.235 927 D C 0.599 176.959 176.300 0.100 0.000 1.226 927 D CA -0.212 53.831 54.000 0.071 0.000 0.918 927 D CB 0.671 41.511 40.800 0.066 0.000 1.043 927 D HN 0.040 nan 8.370 nan 0.000 0.506 928 S N 2.938 118.705 115.700 0.111 0.000 2.540 928 S HA 0.281 4.751 4.470 -0.000 0.000 0.222 928 S C 0.635 175.342 174.600 0.177 0.000 1.008 928 S CA -0.521 57.765 58.200 0.144 0.000 0.939 928 S CB 0.483 63.764 63.200 0.135 0.000 0.865 928 S HN 0.336 nan 8.310 nan 0.000 0.499 929 R N 1.070 121.661 120.500 0.152 0.000 2.564 929 R HA 0.565 4.905 4.340 -0.000 0.000 0.284 929 R C -2.144 174.232 176.300 0.127 0.000 1.031 929 R CA -0.520 55.666 56.100 0.144 0.000 0.904 929 R CB 1.391 31.751 30.300 0.101 0.000 1.199 929 R HN 0.051 nan 8.270 nan 0.000 0.443 930 D N 2.279 122.756 120.400 0.129 0.000 2.505 930 D HA 0.159 4.799 4.640 -0.000 0.000 0.250 930 D C -1.107 175.207 176.300 0.024 0.000 1.164 930 D CA -0.289 53.761 54.000 0.083 0.000 0.870 930 D CB 1.228 42.159 40.800 0.218 0.000 1.160 930 D HN 0.350 nan 8.370 nan 0.000 0.549 931 Y N 1.510 121.782 120.300 -0.046 0.000 2.304 931 Y HA 0.296 4.846 4.550 -0.000 0.000 0.328 931 Y C -0.312 175.486 175.900 -0.170 0.000 1.123 931 Y CA -0.227 57.888 58.100 0.025 0.000 1.218 931 Y CB 0.797 39.290 38.460 0.055 0.000 1.207 931 Y HN 0.291 nan 8.280 nan 0.000 0.495 932 Y N 0.813 121.383 120.300 0.450 0.000 2.602 932 Y HA 0.561 5.111 4.550 -0.000 0.000 0.342 932 Y C -0.252 175.844 175.900 0.326 0.000 1.029 932 Y CA -0.966 57.323 58.100 0.314 0.000 1.080 932 Y CB 2.166 40.761 38.460 0.225 0.000 1.284 932 Y HN 0.487 nan 8.280 nan 0.000 0.485 933 S N 1.242 117.153 115.700 0.351 0.000 2.595 933 S HA 0.905 5.375 4.470 -0.000 0.000 0.281 933 S C -1.340 173.339 174.600 0.132 0.000 1.117 933 S CA -0.701 57.542 58.200 0.072 0.000 0.873 933 S CB 1.920 65.030 63.200 -0.150 0.000 1.108 933 S HN 0.691 nan 8.310 nan 0.000 0.477 934 F N -1.343 118.554 119.950 -0.088 0.000 2.686 934 F HA 0.817 5.344 4.527 -0.000 0.000 0.311 934 F C -1.210 174.568 175.800 -0.036 0.000 1.128 934 F CA -1.004 56.927 58.000 -0.115 0.000 0.946 934 F CB 1.111 39.990 39.000 -0.201 0.000 1.336 934 F HN 0.612 nan 8.300 nan 0.000 0.457 935 E N 1.400 121.703 120.200 0.171 0.000 2.199 935 E HA 0.565 4.915 4.350 -0.000 0.000 0.265 935 E C -1.513 175.344 176.600 0.429 0.000 0.882 935 E CA -1.168 55.338 56.400 0.178 0.000 0.759 935 E CB 2.902 32.641 29.700 0.065 0.000 1.148 935 E HN 0.526 nan 8.360 nan 0.000 0.412 936 V N 4.117 124.320 119.914 0.482 0.000 2.432 936 V HA 0.131 4.251 4.120 -0.000 0.000 0.275 936 V C 0.856 177.107 176.094 0.262 0.000 1.043 936 V CA -0.107 62.471 62.300 0.462 0.000 0.925 936 V CB 1.230 33.289 31.823 0.394 0.000 0.985 936 V HN 0.692 nan 8.190 nan 0.000 0.466 937 K N 2.502 123.028 120.400 0.211 0.000 2.348 937 K HA 0.277 4.597 4.320 -0.000 0.000 0.194 937 K C 0.079 176.724 176.600 0.076 0.000 1.052 937 K CA 0.342 56.705 56.287 0.126 0.000 1.004 937 K CB 0.749 33.321 32.500 0.120 0.000 0.873 937 K HN 0.671 nan 8.250 nan 0.000 0.523 938 E N 1.535 121.766 120.200 0.050 0.000 2.275 938 E HA 0.105 4.455 4.350 -0.000 0.000 0.270 938 E C -1.390 175.205 176.600 -0.008 0.000 0.882 938 E CA -0.422 55.986 56.400 0.013 0.000 0.758 938 E CB 2.469 32.164 29.700 -0.010 0.000 1.195 938 E HN 0.081 nan 8.360 nan 0.000 0.419 939 E N 1.709 121.911 120.200 0.004 0.000 2.452 939 E HA 0.266 4.616 4.350 -0.000 0.000 0.261 939 E C -0.186 176.389 176.600 -0.041 0.000 0.987 939 E CA 0.387 56.786 56.400 -0.003 0.000 0.926 939 E CB 0.491 30.197 29.700 0.010 0.000 0.934 939 E HN 0.684 nan 8.360 nan 0.000 0.452 940 G N 3.092 111.855 108.800 -0.061 0.000 2.322 940 G HA2 0.063 4.023 3.960 -0.000 0.000 0.295 940 G HA3 0.063 4.023 3.960 -0.000 0.000 0.295 940 G C -1.461 173.379 174.900 -0.100 0.000 1.369 940 G CA -0.872 44.177 45.100 -0.085 0.000 0.821 940 G HN 0.463 nan 8.290 nan 0.000 0.536 941 E N -0.059 120.083 120.200 -0.098 0.000 2.290 941 E HA 0.431 4.781 4.350 -0.000 0.000 0.277 941 E C -0.349 176.169 176.600 -0.137 0.000 1.035 941 E CA -0.177 56.169 56.400 -0.090 0.000 0.873 941 E CB 2.082 31.745 29.700 -0.062 0.000 1.029 941 E HN 0.260 nan 8.360 nan 0.000 0.419 942 V N 3.572 123.409 119.914 -0.128 0.000 2.459 942 V HA 0.201 4.320 4.120 -0.000 0.000 0.295 942 V C 0.017 176.053 176.094 -0.097 0.000 1.029 942 V CA -0.918 61.285 62.300 -0.163 0.000 0.874 942 V CB 1.767 33.486 31.823 -0.174 0.000 0.985 942 V HN 0.523 nan 8.190 nan 0.000 0.438 943 N N 4.708 123.348 118.700 -0.099 0.000 2.564 943 N HA 0.428 5.167 4.740 -0.000 0.000 0.248 943 N C -0.902 174.557 175.510 -0.086 0.000 0.986 943 N CA -0.349 52.672 53.050 -0.049 0.000 0.921 943 N CB 0.713 39.181 38.487 -0.033 0.000 1.136 943 N HN 0.610 nan 8.380 nan 0.000 0.509 944 I N 2.236 122.750 120.570 -0.094 0.000 2.352 944 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 944 I C 0.075 176.152 176.117 -0.067 0.000 1.036 944 I CA -0.189 60.958 61.300 -0.255 0.000 1.336 944 I CB 0.752 38.346 38.000 -0.676 0.000 1.407 944 I HN 0.296 nan 8.210 nan 0.000 0.497 945 E N 7.411 127.550 120.200 -0.100 0.000 2.244 945 E HA 0.391 4.741 4.350 -0.000 0.000 0.260 945 E C -1.156 175.446 176.600 0.003 0.000 0.884 945 E CA -0.662 55.751 56.400 0.022 0.000 0.777 945 E CB 3.021 32.726 29.700 0.008 0.000 1.197 945 E HN 0.486 nan 8.360 nan 0.000 0.416 946 L N 2.757 124.042 121.223 0.104 0.000 2.296 946 L HA 0.418 4.757 4.340 -0.000 0.000 0.286 946 L C -0.731 176.199 176.870 0.100 0.000 1.023 946 L CA -0.555 54.343 54.840 0.096 0.000 0.812 946 L CB 1.193 43.331 42.059 0.133 0.000 1.223 946 L HN 0.356 nan 8.230 nan 0.000 0.421 947 D N 4.181 124.648 120.400 0.112 0.000 2.381 947 D HA 0.240 4.880 4.640 -0.000 0.000 0.235 947 D C -0.833 175.555 176.300 0.148 0.000 1.068 947 D CA -0.489 53.571 54.000 0.100 0.000 0.832 947 D CB 1.006 41.852 40.800 0.077 0.000 1.101 947 D HN 0.359 nan 8.370 nan 0.000 0.515 948 K N 3.345 123.816 120.400 0.119 0.000 2.322 948 K HA 0.176 4.496 4.320 -0.000 0.000 0.283 948 K C 0.738 177.442 176.600 0.172 0.000 1.042 948 K CA -0.267 56.127 56.287 0.178 0.000 0.958 948 K CB 1.333 33.892 32.500 0.099 0.000 0.984 948 K HN 0.429 nan 8.250 nan 0.000 0.473 949 K N 1.455 121.979 120.400 0.206 0.000 2.361 949 K HA 0.060 4.380 4.320 -0.000 0.000 0.194 949 K C -0.273 176.392 176.600 0.108 0.000 1.032 949 K CA 0.549 56.909 56.287 0.121 0.000 1.048 949 K CB 0.457 33.004 32.500 0.079 0.000 0.842 949 K HN 0.594 nan 8.250 nan 0.000 0.526 950 D N 0.935 121.437 120.400 0.170 0.000 2.645 950 D HA 0.146 4.786 4.640 -0.000 0.000 0.228 950 D C -0.823 175.627 176.300 0.250 0.000 1.148 950 D CA -0.452 53.627 54.000 0.133 0.000 0.860 950 D CB 1.798 42.607 40.800 0.015 0.000 1.548 950 D HN -0.068 nan 8.370 nan 0.000 0.460 951 E N 1.030 121.329 120.200 0.165 0.000 2.217 951 E HA 0.410 4.760 4.350 -0.000 0.000 0.279 951 E C -0.617 176.141 176.600 0.265 0.000 1.068 951 E CA -0.009 56.490 56.400 0.166 0.000 0.882 951 E CB 0.511 30.260 29.700 0.082 0.000 1.039 951 E HN 0.324 nan 8.360 nan 0.000 0.418 952 F N -1.296 118.613 119.950 -0.068 0.000 2.817 952 F HA 0.581 5.108 4.527 -0.000 0.000 0.317 952 F C -0.564 175.092 175.800 -0.239 0.000 1.168 952 F CA -1.419 56.506 58.000 -0.125 0.000 0.911 952 F CB 0.867 39.802 39.000 -0.107 0.000 1.337 952 F HN 0.262 nan 8.300 nan 0.000 0.464 953 G N 1.592 110.083 108.800 -0.516 0.000 2.475 953 G HA2 0.536 4.496 3.960 -0.000 0.000 0.322 953 G HA3 0.536 4.496 3.960 -0.000 0.000 0.322 953 G C -1.852 172.136 174.900 -1.521 0.000 1.044 953 G CA -0.641 43.713 45.100 -1.243 0.000 1.047 953 G HN 0.927 nan 8.290 nan 0.000 0.436 954 V N 2.281 121.485 119.914 -1.183 0.000 2.841 954 V HA 0.915 5.035 4.120 -0.000 0.000 0.310 954 V C -0.329 175.489 176.094 -0.461 0.000 1.090 954 V CA -0.114 61.668 62.300 -0.863 0.000 0.930 954 V CB 2.256 33.414 31.823 -1.107 0.000 1.014 954 V HN 0.855 nan 8.190 nan 0.000 0.425 955 T N 5.194 119.467 114.554 -0.469 0.000 2.598 955 T HA 0.725 5.075 4.350 -0.000 0.000 0.289 955 T C -2.066 172.462 174.700 -0.287 0.000 1.056 955 T CA -0.116 61.753 62.100 -0.384 0.000 1.088 955 T CB 1.533 70.193 68.868 -0.347 0.000 1.519 955 T HN 1.071 nan 8.240 nan 0.000 0.488 956 W N 0.166 121.399 121.300 -0.112 0.000 3.137 956 W HA 0.643 5.303 4.660 -0.000 0.000 0.324 956 W C -2.090 174.607 176.519 0.297 0.000 1.253 956 W CA -0.911 56.491 57.345 0.096 0.000 1.183 956 W CB 0.748 30.232 29.460 0.041 0.000 1.424 956 W HN 0.654 nan 8.180 nan 0.000 0.566 957 T N 2.896 117.920 114.554 0.783 0.000 2.937 957 T HA 0.406 4.756 4.350 -0.000 0.000 0.297 957 T C -1.196 173.900 174.700 0.661 0.000 0.991 957 T CA -0.478 62.026 62.100 0.674 0.000 0.990 957 T CB 1.885 71.076 68.868 0.539 0.000 0.991 957 T HN 0.407 nan 8.240 nan 0.000 0.440 958 L N 4.924 126.528 121.223 0.635 0.000 2.309 958 L HA 0.795 5.135 4.340 -0.000 0.000 0.282 958 L C -0.607 176.524 176.870 0.435 0.000 1.036 958 L CA -0.036 55.092 54.840 0.479 0.000 0.806 958 L CB 0.655 42.985 42.059 0.451 0.000 1.220 958 L HN 0.916 nan 8.230 nan 0.000 0.429 959 H N 2.077 121.341 119.070 0.324 0.000 3.046 959 H HA 0.731 5.287 4.556 -0.000 0.000 0.361 959 H C -2.962 172.518 175.328 0.254 0.000 1.235 959 H CA -2.243 53.960 56.048 0.258 0.000 1.146 959 H CB 1.104 30.991 29.762 0.209 0.000 1.859 959 H HN 0.333 nan 8.280 nan 0.000 0.548 960 P HA 0.036 nan 4.420 nan 0.000 0.274 960 P C 0.553 177.852 177.300 -0.002 0.000 1.246 960 P CA -0.364 62.672 63.100 -0.107 0.000 0.795 960 P CB 1.211 32.843 31.700 -0.115 0.000 1.006 961 E N 0.543 120.641 120.200 -0.172 0.000 2.204 961 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 961 E C 0.162 176.789 176.600 0.045 0.000 0.990 961 E CA 0.663 57.090 56.400 0.045 0.000 0.821 961 E CB 0.047 29.687 29.700 -0.101 0.000 0.750 961 E HN 0.371 nan 8.360 nan 0.000 0.477 967 R N 1.032 121.558 120.500 0.042 0.000 2.345 967 R HA 0.647 4.987 4.340 -0.000 0.000 0.331 967 R C -0.352 175.992 176.300 0.074 0.000 1.067 967 R CA 0.081 56.215 56.100 0.056 0.000 0.962 967 R CB 0.066 30.419 30.300 0.088 0.000 0.987 967 R HN 0.572 nan 8.270 nan 0.000 0.451 968 I N 3.119 123.690 120.570 0.002 0.000 2.656 968 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 968 I C -1.351 174.647 176.117 -0.198 0.000 1.144 968 I CA -0.463 60.811 61.300 -0.043 0.000 1.038 968 I CB 2.707 40.646 38.000 -0.103 0.000 1.244 968 I HN 0.607 nan 8.210 nan 0.000 0.420 969 T N 6.109 120.601 114.554 -0.104 0.000 2.848 969 T HA 0.526 4.876 4.350 -0.000 0.000 0.285 969 T C -1.235 173.435 174.700 -0.051 0.000 0.995 969 T CA -0.254 61.794 62.100 -0.087 0.000 0.970 969 T CB 1.023 69.985 68.868 0.157 0.000 0.976 969 T HN 0.334 nan 8.240 nan 0.000 0.441 970 Y N 0.431 120.702 120.300 -0.049 0.000 2.420 970 Y HA 0.593 5.143 4.550 -0.000 0.000 0.334 970 Y C 1.196 176.606 175.900 -0.818 0.000 1.094 970 Y CA -1.315 56.602 58.100 -0.305 0.000 1.126 970 Y CB 1.345 39.693 38.460 -0.186 0.000 1.217 970 Y HN 0.821 nan 8.280 nan 0.000 0.462 971 G N 1.650 109.603 108.800 -1.412 0.000 2.527 971 G HA2 0.266 4.226 3.960 -0.000 0.000 0.248 971 G HA3 0.266 4.226 3.960 -0.000 0.000 0.248 971 G C -0.838 173.682 174.900 -0.634 0.000 1.231 971 G CA -0.647 43.429 45.100 -1.705 0.000 0.838 971 G HN 0.439 nan 8.290 nan 0.000 0.570 972 Q N 0.804 120.391 119.800 -0.355 0.000 2.372 972 Q HA 0.275 4.615 4.340 -0.000 0.000 0.259 972 Q C -0.217 175.703 176.000 -0.134 0.000 0.993 972 Q CA -0.581 55.114 55.803 -0.181 0.000 0.854 972 Q CB 1.816 30.499 28.738 -0.092 0.000 1.231 972 Q HN 0.274 nan 8.270 nan 0.000 0.462 973 V N 2.912 122.745 119.914 -0.134 0.000 2.508 973 V HA 0.092 4.212 4.120 -0.000 0.000 0.281 973 V C 0.210 176.273 176.094 -0.052 0.000 1.041 973 V CA 0.077 62.325 62.300 -0.087 0.000 1.016 973 V CB 0.826 32.606 31.823 -0.072 0.000 0.984 973 V HN 0.592 nan 8.190 nan 0.000 0.478 974 D N 3.768 124.150 120.400 -0.031 0.000 2.330 974 D HA 0.483 5.123 4.640 -0.000 0.000 0.249 974 D C 0.553 176.847 176.300 -0.010 0.000 1.306 974 D CA 0.783 54.773 54.000 -0.017 0.000 0.956 974 D CB 1.077 41.871 40.800 -0.009 0.000 1.261 974 D HN 0.756 nan 8.370 nan 0.000 0.544 975 G N 4.353 113.147 108.800 -0.010 0.000 2.596 975 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.304 975 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.304 975 G C 0.821 175.715 174.900 -0.009 0.000 1.189 975 G CA 0.195 45.292 45.100 -0.005 0.000 0.986 975 G HN 0.518 nan 8.290 nan 0.000 0.548 976 N N 1.879 120.581 118.700 0.004 0.000 2.314 976 N HA 0.161 4.901 4.740 -0.000 0.000 0.200 976 N C 0.097 175.616 175.510 0.016 0.000 1.135 976 N CA 0.648 53.705 53.050 0.010 0.000 0.835 976 N CB 0.322 38.827 38.487 0.030 0.000 0.989 976 N HN 0.351 nan 8.380 nan 0.000 0.478 977 K N 0.573 120.980 120.400 0.013 0.000 2.259 977 K HA 0.490 4.810 4.320 -0.000 0.000 0.252 977 K C -0.586 176.028 176.600 0.025 0.000 0.936 977 K CA -0.721 55.584 56.287 0.030 0.000 0.810 977 K CB 2.861 35.383 32.500 0.036 0.000 1.143 977 K HN -0.336 nan 8.250 nan 0.000 0.427 978 V N 1.712 121.669 119.914 0.072 0.000 2.447 978 V HA 0.411 4.531 4.120 -0.000 0.000 0.292 978 V C -0.636 175.628 176.094 0.283 0.000 1.021 978 V CA -0.657 61.689 62.300 0.077 0.000 0.850 978 V CB 1.536 33.367 31.823 0.013 0.000 1.005 978 V HN 0.776 nan 8.190 nan 0.000 0.426 979 S N 4.087 119.904 115.700 0.196 0.000 2.595 979 S HA 0.803 5.273 4.470 -0.000 0.000 0.281 979 S C -0.899 173.876 174.600 0.291 0.000 1.117 979 S CA -0.829 57.547 58.200 0.293 0.000 0.873 979 S CB 2.559 65.843 63.200 0.141 0.000 1.108 979 S HN 0.713 nan 8.310 nan 0.000 0.477 980 N N 0.702 119.632 118.700 0.383 0.000 3.127 980 N HA 0.310 5.050 4.740 -0.000 0.000 0.239 980 N C -2.139 173.492 175.510 0.202 0.000 1.407 980 N CA -0.510 52.702 53.050 0.270 0.000 0.891 980 N CB 1.827 40.503 38.487 0.315 0.000 1.447 980 N HN 0.632 nan 8.380 nan 0.000 0.507 981 K N 1.410 121.885 120.400 0.125 0.000 2.426 981 K HA 0.672 4.992 4.320 -0.000 0.000 0.254 981 K C -1.802 174.835 176.600 0.062 0.000 0.936 981 K CA -0.572 55.754 56.287 0.065 0.000 0.801 981 K CB 1.564 34.083 32.500 0.033 0.000 1.139 981 K HN 0.269 nan 8.250 nan 0.000 0.424 982 V N 4.068 124.006 119.914 0.040 0.000 2.808 982 V HA 0.378 4.498 4.120 -0.000 0.000 0.308 982 V C -1.436 174.652 176.094 -0.010 0.000 1.099 982 V CA -0.892 61.427 62.300 0.032 0.000 0.920 982 V CB 1.952 33.817 31.823 0.070 0.000 1.014 982 V HN 0.836 nan 8.190 nan 0.000 0.425 983 K N 6.257 126.653 120.400 -0.006 0.000 2.276 983 K HA 0.596 4.916 4.320 -0.000 0.000 0.285 983 K C -1.288 175.302 176.600 -0.016 0.000 1.062 983 K CA -0.382 55.894 56.287 -0.019 0.000 0.918 983 K CB 0.608 33.104 32.500 -0.006 0.000 1.055 983 K HN 0.700 nan 8.250 nan 0.000 0.477 984 L N 4.749 125.946 121.223 -0.044 0.000 2.346 984 L HA 0.520 4.860 4.340 -0.000 0.000 0.276 984 L C 0.367 177.269 176.870 0.054 0.000 1.006 984 L CA -1.106 53.713 54.840 -0.035 0.000 0.817 984 L CB 1.822 43.729 42.059 -0.253 0.000 1.272 984 L HN 0.582 nan 8.230 nan 0.000 0.421 985 R N 1.848 122.438 120.500 0.150 0.000 2.577 985 R HA 0.373 4.712 4.340 -0.000 0.000 0.269 985 R C -2.346 174.081 176.300 0.211 0.000 1.084 985 R CA -1.745 54.440 56.100 0.141 0.000 1.163 985 R CB 0.423 30.791 30.300 0.112 0.000 1.100 985 R HN 0.271 nan 8.270 nan 0.000 0.547 986 P HA 0.072 nan 4.420 nan 0.000 0.266 986 P C -0.323 177.045 177.300 0.113 0.000 1.195 986 P CA 0.527 63.712 63.100 0.143 0.000 0.768 986 P CB 0.663 32.412 31.700 0.081 0.000 0.838 987 G N 0.871 109.733 108.800 0.103 0.000 2.356 987 G HA2 0.186 4.146 3.960 -0.000 0.000 0.300 987 G HA3 0.186 4.146 3.960 -0.000 0.000 0.300 987 G C -1.814 172.974 174.900 -0.187 0.000 1.331 987 G CA -0.828 44.215 45.100 -0.095 0.000 0.905 987 G HN 0.567 nan 8.290 nan 0.000 0.587 988 K N -0.341 119.812 120.400 -0.411 0.000 2.130 988 K HA 0.714 5.034 4.320 -0.000 0.000 0.268 988 K C -1.328 174.733 176.600 -0.897 0.000 0.983 988 K CA -0.680 55.314 56.287 -0.487 0.000 0.893 988 K CB 0.920 33.175 32.500 -0.410 0.000 1.066 988 K HN 0.469 nan 8.250 nan 0.000 0.450 989 Y N 1.817 121.669 120.300 -0.746 0.000 2.499 989 Y HA 0.326 4.876 4.550 -0.000 0.000 0.347 989 Y C -1.049 174.313 175.900 -0.896 0.000 0.987 989 Y CA -0.712 56.899 58.100 -0.815 0.000 1.044 989 Y CB 1.628 39.438 38.460 -1.083 0.000 1.245 989 Y HN 0.445 nan 8.280 nan 0.000 0.461 990 Y N 2.658 122.777 120.300 -0.302 0.000 2.352 990 Y HA 0.565 5.115 4.550 -0.000 0.000 0.339 990 Y C -0.888 175.026 175.900 0.023 0.000 0.992 990 Y CA -0.979 57.010 58.100 -0.185 0.000 1.100 990 Y CB 1.757 39.974 38.460 -0.405 0.000 1.192 990 Y HN 0.394 nan 8.280 nan 0.000 0.458 991 L N 5.697 127.195 121.223 0.458 0.000 2.377 991 L HA 0.504 4.844 4.340 -0.000 0.000 0.270 991 L C -1.789 175.302 176.870 0.368 0.000 0.991 991 L CA -0.834 54.242 54.840 0.393 0.000 0.851 991 L CB 1.153 43.405 42.059 0.322 0.000 1.218 991 L HN 0.586 nan 8.230 nan 0.000 0.420 992 L N 6.574 127.905 121.223 0.180 0.000 2.257 992 L HA 0.572 4.912 4.340 -0.000 0.000 0.290 992 L C -0.949 176.062 176.870 0.235 0.000 1.044 992 L CA -0.080 54.653 54.840 -0.179 0.000 0.810 992 L CB 1.363 43.140 42.059 -0.470 0.000 1.193 992 L HN 0.387 nan 8.230 nan 0.000 0.425 993 V N 7.263 127.309 119.914 0.220 0.000 2.383 993 V HA 0.438 4.558 4.120 -0.000 0.000 0.275 993 V C -0.491 175.711 176.094 0.181 0.000 1.036 993 V CA -0.328 62.082 62.300 0.183 0.000 0.889 993 V CB 0.488 32.342 31.823 0.053 0.000 0.985 993 V HN 0.775 nan 8.190 nan 0.000 0.459 994 Y N 3.094 123.412 120.300 0.031 0.000 2.588 994 Y HA 0.796 5.346 4.550 -0.000 0.000 0.343 994 Y C -0.575 175.346 175.900 0.034 0.000 1.065 994 Y CA -1.719 56.406 58.100 0.040 0.000 1.038 994 Y CB 1.550 40.033 38.460 0.039 0.000 1.297 994 Y HN 0.619 nan 8.280 nan 0.000 0.467 995 K N 1.110 121.565 120.400 0.093 0.000 2.166 995 K HA 0.467 4.787 4.320 -0.000 0.000 0.245 995 K C -1.041 175.625 176.600 0.110 0.000 0.967 995 K CA -0.634 55.620 56.287 -0.054 0.000 0.863 995 K CB 1.659 34.223 32.500 0.105 0.000 1.107 995 K HN 0.962 nan 8.250 nan 0.000 0.436 996 Y N -1.547 118.750 120.300 -0.006 0.000 2.471 996 Y HA 0.320 4.870 4.550 -0.000 0.000 0.249 996 Y C -0.310 175.614 175.900 0.041 0.000 1.116 996 Y CA -0.479 57.644 58.100 0.040 0.000 1.240 996 Y CB 0.591 39.051 38.460 -0.000 0.000 1.251 996 Y HN 0.640 nan 8.280 nan 0.000 0.527 997 S N -0.704 114.901 115.700 -0.158 0.000 2.552 997 S HA 0.698 5.168 4.470 -0.000 0.000 0.272 997 S C 0.079 174.696 174.600 0.028 0.000 1.150 997 S CA -0.525 57.664 58.200 -0.019 0.000 0.849 997 S CB 1.375 64.578 63.200 0.006 0.000 1.113 997 S HN 1.425 nan 8.310 nan 0.000 0.458 998 G N 1.535 110.373 108.800 0.063 0.000 2.601 998 G HA2 0.122 4.081 3.960 -0.000 0.000 0.252 998 G HA3 0.122 4.081 3.960 -0.000 0.000 0.252 998 G C -0.214 174.718 174.900 0.054 0.000 1.294 998 G CA -0.104 45.041 45.100 0.074 0.000 0.912 998 G HN 1.846 nan 8.290 nan 0.000 0.574 999 S N -0.976 114.661 115.700 -0.104 0.000 2.537 999 S HA 0.894 5.364 4.470 -0.000 0.000 0.270 999 S C 0.265 174.283 174.600 -0.970 0.000 1.142 999 S CA 0.582 58.546 58.200 -0.394 0.000 0.870 999 S CB 1.798 64.869 63.200 -0.216 0.000 1.112 999 S HN 2.401 nan 8.310 nan 0.000 0.466 1000 G N 1.857 109.770 108.800 -1.478 0.000 2.349 1000 G HA2 0.376 4.336 3.960 -0.000 0.000 0.294 1000 G HA3 0.376 4.336 3.960 -0.000 0.000 0.294 1000 G C -2.240 172.297 174.900 -0.605 0.000 1.380 1000 G CA -0.817 43.557 45.100 -1.210 0.000 0.811 1000 G HN 0.531 nan 8.290 nan 0.000 0.519 1001 N N -0.457 118.141 118.700 -0.170 0.000 2.492 1001 N HA 0.701 5.441 4.740 -0.000 0.000 0.289 1001 N C -1.109 174.561 175.510 0.267 0.000 1.133 1001 N CA -0.048 53.016 53.050 0.023 0.000 0.961 1001 N CB 1.894 40.356 38.487 -0.042 0.000 1.186 1001 N HN 0.702 nan 8.380 nan 0.000 0.493 1002 Y N -2.074 118.317 120.300 0.152 0.000 2.655 1002 Y HA 0.558 5.108 4.550 -0.000 0.000 0.336 1002 Y C -1.147 174.802 175.900 0.082 0.000 1.154 1002 Y CA -1.068 57.121 58.100 0.149 0.000 1.055 1002 Y CB 1.165 39.740 38.460 0.192 0.000 1.295 1002 Y HN 0.319 nan 8.280 nan 0.000 0.465 1003 E N 1.426 121.742 120.200 0.192 0.000 2.256 1003 E HA 0.604 4.954 4.350 -0.000 0.000 0.267 1003 E C -2.018 174.686 176.600 0.174 0.000 0.892 1003 E CA -1.167 55.286 56.400 0.089 0.000 0.775 1003 E CB 3.111 32.830 29.700 0.032 0.000 1.207 1003 E HN 0.608 nan 8.360 nan 0.000 0.420 1004 L N 2.002 123.265 121.223 0.067 0.000 2.408 1004 L HA 0.527 4.867 4.340 -0.000 0.000 0.268 1004 L C -1.398 175.393 176.870 -0.133 0.000 0.986 1004 L CA -0.251 54.562 54.840 -0.044 0.000 0.820 1004 L CB 1.580 43.549 42.059 -0.150 0.000 1.303 1004 L HN 0.467 nan 8.230 nan 0.000 0.411 1005 R N 3.225 123.632 120.500 -0.155 0.000 2.686 1005 R HA 0.754 5.094 4.340 -0.000 0.000 0.283 1005 R C -1.555 174.604 176.300 -0.234 0.000 0.978 1005 R CA -0.972 55.028 56.100 -0.166 0.000 0.897 1005 R CB 2.482 32.724 30.300 -0.097 0.000 1.192 1005 R HN 0.418 nan 8.270 nan 0.000 0.457 1006 V N 3.593 123.352 119.914 -0.258 0.000 2.275 1006 V HA 0.225 4.345 4.120 -0.000 0.000 0.272 1006 V C -0.403 175.647 176.094 -0.074 0.000 1.028 1006 V CA -0.939 61.185 62.300 -0.293 0.000 0.810 1006 V CB 0.808 32.266 31.823 -0.608 0.000 1.043 1006 V HN 0.631 nan 8.190 nan 0.000 0.453 1007 N N 4.435 123.081 118.700 -0.091 0.000 2.529 1007 N HA 0.522 5.262 4.740 -0.000 0.000 0.278 1007 N C -0.282 175.163 175.510 -0.107 0.000 1.146 1007 N CA -0.201 52.816 53.050 -0.054 0.000 0.980 1007 N CB 2.178 40.629 38.487 -0.059 0.000 1.124 1007 N HN 0.652 nan 8.380 nan 0.000 0.458 1008 K N 0.000 120.322 120.400 -0.129 0.000 2.780 1008 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1008 K CA 0.000 56.130 56.287 -0.262 0.000 0.838 1008 K CB 0.000 32.108 32.500 -0.654 0.000 1.064 1008 K HN 0.000 nan 8.250 nan 0.000 0.543