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 1nqd_1_A DATA FIRST_RESID 895 DATA SEQUENCE EKLKEKENND SSDKATVIPN FNTTMQGSLL GDDSRDYYSF EVKEEGEVNI DATA SEQUENCE ELDKKDEFGV TWTLHPESXX XDRITYGQVD GNKVSNKVKL RPGKYYLLVY DATA SEQUENCE KYSGSGNYEL RVNK 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 895 E HA 0.000 nan 4.350 nan 0.000 0.291 895 E C 0.000 176.594 176.600 -0.011 0.000 1.382 895 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 895 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 896 K N 2.012 122.405 120.400 -0.011 0.000 2.480 896 K HA 0.632 4.952 4.320 -0.000 0.000 0.258 896 K C -1.242 175.355 176.600 -0.005 0.000 0.990 896 K CA -1.161 55.118 56.287 -0.013 0.000 0.857 896 K CB 2.031 34.518 32.500 -0.023 0.000 1.384 896 K HN 0.347 nan 8.250 nan 0.000 0.446 897 L N 1.712 122.935 121.223 0.001 0.000 2.313 897 L HA 0.351 4.690 4.340 -0.000 0.000 0.283 897 L C -0.357 176.531 176.870 0.030 0.000 1.013 897 L CA -0.270 54.581 54.840 0.019 0.000 0.816 897 L CB 1.460 43.538 42.059 0.030 0.000 1.236 897 L HN 0.429 nan 8.230 nan 0.000 0.419 898 K N 3.077 123.495 120.400 0.030 0.000 2.218 898 K HA 0.235 4.555 4.320 -0.000 0.000 0.276 898 K C 0.016 176.660 176.600 0.073 0.000 1.022 898 K CA -0.550 55.755 56.287 0.031 0.000 0.946 898 K CB 1.029 33.535 32.500 0.011 0.000 1.000 898 K HN 0.693 nan 8.250 nan 0.000 0.468 899 E N 2.335 122.593 120.200 0.097 0.000 2.447 899 E HA -0.010 4.340 4.350 -0.000 0.000 0.259 899 E C -0.635 175.984 176.600 0.032 0.000 1.196 899 E CA -0.075 56.385 56.400 0.100 0.000 0.995 899 E CB 0.466 30.229 29.700 0.104 0.000 0.974 899 E HN 0.174 nan 8.360 nan 0.000 0.465 900 K N 2.151 122.550 120.400 -0.002 0.000 2.572 900 K HA 0.242 4.562 4.320 -0.000 0.000 0.244 900 K C -0.764 175.830 176.600 -0.010 0.000 0.965 900 K CA -0.570 55.718 56.287 0.000 0.000 0.943 900 K CB 1.447 33.952 32.500 0.008 0.000 1.154 900 K HN 0.497 nan 8.250 nan 0.000 0.447 901 E N 1.587 121.787 120.200 0.000 0.000 2.390 901 E HA 0.040 4.389 4.350 -0.000 0.000 0.261 901 E C 0.070 176.674 176.600 0.006 0.000 1.076 901 E CA -0.203 56.200 56.400 0.005 0.000 0.905 901 E CB 1.104 30.812 29.700 0.014 0.000 0.984 901 E HN 0.333 nan 8.360 nan 0.000 0.427 902 N N 2.125 120.830 118.700 0.008 0.000 2.458 902 N HA -0.013 4.727 4.740 -0.000 0.000 0.270 902 N C -0.523 174.994 175.510 0.013 0.000 1.102 902 N CA -0.086 52.973 53.050 0.014 0.000 0.967 902 N CB 0.328 38.825 38.487 0.017 0.000 1.078 902 N HN 0.326 nan 8.380 nan 0.000 0.471 903 N N 1.947 120.658 118.700 0.020 0.000 2.497 903 N HA 0.135 4.875 4.740 -0.000 0.000 0.284 903 N C -0.913 174.655 175.510 0.096 0.000 1.459 903 N CA -0.484 52.582 53.050 0.026 0.000 0.899 903 N CB 0.411 38.870 38.487 -0.047 0.000 1.316 903 N HN 0.323 nan 8.380 nan 0.000 0.500 904 D N -0.093 120.363 120.400 0.093 0.000 2.349 904 D HA 0.023 4.663 4.640 -0.000 0.000 0.224 904 D C 0.028 176.458 176.300 0.217 0.000 1.029 904 D CA 0.487 54.569 54.000 0.136 0.000 0.879 904 D CB 0.247 41.099 40.800 0.087 0.000 0.906 904 D HN 0.499 nan 8.370 nan 0.000 0.528 905 S N -1.572 114.233 115.700 0.175 0.000 2.607 905 S HA 0.332 4.802 4.470 -0.000 0.000 0.273 905 S C 1.006 175.424 174.600 -0.303 0.000 1.148 905 S CA -0.363 57.881 58.200 0.073 0.000 0.833 905 S CB 1.856 65.048 63.200 -0.014 0.000 1.130 905 S HN -0.066 nan 8.310 nan 0.000 0.470 906 S N 0.402 115.618 115.700 -0.808 0.000 2.402 906 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 906 S C 1.381 175.620 174.600 -0.601 0.000 1.021 906 S CA 1.352 58.771 58.200 -1.302 0.000 0.974 906 S CB -0.946 61.192 63.200 -1.768 0.000 0.800 906 S HN 0.902 nan 8.310 nan 0.000 0.484 907 D N 1.461 121.650 120.400 -0.352 0.000 2.350 907 D HA -0.114 4.525 4.640 -0.000 0.000 0.216 907 D C 1.046 177.298 176.300 -0.079 0.000 0.968 907 D CA 0.710 54.617 54.000 -0.155 0.000 0.894 907 D CB -0.235 40.498 40.800 -0.112 0.000 0.909 907 D HN 0.465 nan 8.370 nan 0.000 0.520 908 K N 0.327 120.676 120.400 -0.084 0.000 2.440 908 K HA 0.360 4.680 4.320 -0.000 0.000 0.206 908 K C 0.299 176.899 176.600 -0.000 0.000 1.025 908 K CA -0.349 55.922 56.287 -0.026 0.000 1.135 908 K CB 1.256 33.749 32.500 -0.012 0.000 0.856 908 K HN 0.096 nan 8.250 nan 0.000 0.502 909 A N 1.252 124.079 122.820 0.011 0.000 2.531 909 A HA 0.057 4.377 4.320 -0.000 0.000 0.236 909 A C 0.217 177.833 177.584 0.052 0.000 1.062 909 A CA 0.335 52.423 52.037 0.085 0.000 0.760 909 A CB 0.083 19.222 19.000 0.232 0.000 0.995 909 A HN 0.173 nan 8.150 nan 0.000 0.501 910 T N 2.491 117.026 114.554 -0.031 0.000 2.814 910 T HA 0.337 4.687 4.350 -0.000 0.000 0.297 910 T C 0.275 175.056 174.700 0.135 0.000 0.956 910 T CA -0.182 61.911 62.100 -0.012 0.000 1.123 910 T CB 0.452 69.219 68.868 -0.168 0.000 0.902 910 T HN 0.421 nan 8.240 nan 0.000 0.528 911 V N 5.746 125.733 119.914 0.122 0.000 2.508 911 V HA 0.195 4.315 4.120 -0.000 0.000 0.281 911 V C 0.555 176.746 176.094 0.162 0.000 1.041 911 V CA -0.288 62.090 62.300 0.130 0.000 1.016 911 V CB 0.403 32.272 31.823 0.077 0.000 0.984 911 V HN 0.736 nan 8.190 nan 0.000 0.478 912 I N 8.671 129.343 120.570 0.171 0.000 2.291 912 I HA 0.228 4.398 4.170 -0.000 0.000 0.292 912 I C -0.949 175.200 176.117 0.053 0.000 1.064 912 I CA -1.485 59.873 61.300 0.098 0.000 1.269 912 I CB 1.434 39.456 38.000 0.036 0.000 1.418 912 I HN 0.524 nan 8.210 nan 0.000 0.485 913 P HA -0.046 nan 4.420 nan 0.000 0.221 913 P C -0.098 177.231 177.300 0.050 0.000 1.150 913 P CA 1.202 64.330 63.100 0.047 0.000 0.800 913 P CB 0.426 32.151 31.700 0.042 0.000 0.787 914 N N -1.910 116.806 118.700 0.027 0.000 2.927 914 N HA 0.204 4.943 4.740 -0.000 0.000 0.248 914 N C -0.592 174.915 175.510 -0.005 0.000 1.443 914 N CA -0.627 52.467 53.050 0.073 0.000 0.870 914 N CB 0.629 39.182 38.487 0.109 0.000 1.444 914 N HN -0.188 nan 8.380 nan 0.000 0.519 915 F N 1.285 121.201 119.950 -0.057 0.000 2.586 915 F HA 0.020 4.546 4.527 -0.000 0.000 0.335 915 F C 1.416 177.163 175.800 -0.088 0.000 1.210 915 F CA 0.359 58.294 58.000 -0.108 0.000 1.359 915 F CB 0.140 39.084 39.000 -0.093 0.000 1.142 915 F HN 0.453 nan 8.300 nan 0.000 0.606 916 N N -0.203 118.541 118.700 0.074 0.000 2.735 916 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 916 N C -0.916 174.590 175.510 -0.007 0.000 1.083 916 N CA 1.001 54.065 53.050 0.023 0.000 0.703 916 N CB -1.798 36.714 38.487 0.041 0.000 1.005 916 N HN 0.513 nan 8.380 nan 0.000 0.550 917 T N 0.306 114.834 114.554 -0.045 0.000 2.847 917 T HA 0.322 4.672 4.350 -0.000 0.000 0.291 917 T C 0.126 174.782 174.700 -0.072 0.000 0.998 917 T CA -0.427 61.647 62.100 -0.044 0.000 0.967 917 T CB 1.635 70.483 68.868 -0.033 0.000 0.954 917 T HN -0.031 nan 8.240 nan 0.000 0.441 918 T N 6.034 120.557 114.554 -0.053 0.000 2.749 918 T HA 0.343 4.693 4.350 -0.000 0.000 0.295 918 T C 0.381 175.049 174.700 -0.054 0.000 0.936 918 T CA -0.734 61.328 62.100 -0.063 0.000 1.060 918 T CB 0.187 69.029 68.868 -0.044 0.000 0.904 918 T HN 0.309 nan 8.240 nan 0.000 0.500 919 M N 3.288 122.840 119.600 -0.080 0.000 2.277 919 M HA 0.326 4.806 4.480 -0.000 0.000 0.350 919 M C 0.252 176.516 176.300 -0.059 0.000 1.180 919 M CA -0.422 54.854 55.300 -0.040 0.000 1.103 919 M CB 0.896 33.455 32.600 -0.069 0.000 1.577 919 M HN 0.524 nan 8.290 nan 0.000 0.459 920 Q N 0.906 120.674 119.800 -0.054 0.000 2.293 920 Q HA 0.757 5.097 4.340 -0.000 0.000 0.261 920 Q C 0.007 175.872 176.000 -0.226 0.000 0.960 920 Q CA -0.517 55.196 55.803 -0.151 0.000 0.882 920 Q CB 2.356 31.033 28.738 -0.102 0.000 1.275 920 Q HN 0.967 nan 8.270 nan 0.000 0.445 921 G N 0.503 108.926 108.800 -0.629 0.000 2.727 921 G HA2 0.680 4.640 3.960 -0.000 0.000 0.289 921 G HA3 0.680 4.640 3.960 -0.000 0.000 0.289 921 G C -1.307 173.202 174.900 -0.651 0.000 1.418 921 G CA -0.542 44.193 45.100 -0.609 0.000 0.818 921 G HN 0.566 nan 8.290 nan 0.000 0.486 922 S N -1.399 114.216 115.700 -0.141 0.000 2.556 922 S HA 0.706 5.176 4.470 -0.000 0.000 0.271 922 S C -1.284 173.441 174.600 0.209 0.000 1.135 922 S CA -0.759 57.459 58.200 0.030 0.000 0.858 922 S CB 1.727 64.892 63.200 -0.058 0.000 1.114 922 S HN 0.716 nan 8.310 nan 0.000 0.468 923 L N 2.088 123.401 121.223 0.150 0.000 2.488 923 L HA 0.449 4.789 4.340 -0.000 0.000 0.250 923 L C -1.138 175.716 176.870 -0.028 0.000 1.280 923 L CA -0.264 54.653 54.840 0.128 0.000 0.929 923 L CB 0.720 42.933 42.059 0.257 0.000 1.200 923 L HN 0.539 nan 8.230 nan 0.000 0.495 924 L N 1.563 122.767 121.223 -0.031 0.000 2.289 924 L HA 0.729 5.068 4.340 -0.000 0.000 0.285 924 L C 1.323 178.181 176.870 -0.020 0.000 1.049 924 L CA -0.117 54.687 54.840 -0.061 0.000 0.804 924 L CB 1.263 43.287 42.059 -0.058 0.000 1.195 924 L HN 0.658 nan 8.230 nan 0.000 0.428 925 G N 3.283 112.071 108.800 -0.021 0.000 2.583 925 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.292 925 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.292 925 G C 0.358 175.271 174.900 0.020 0.000 1.203 925 G CA 0.545 45.645 45.100 0.000 0.000 0.987 925 G HN 0.948 nan 8.290 nan 0.000 0.554 926 D N 0.872 121.286 120.400 0.024 0.000 2.328 926 D HA 0.242 4.882 4.640 -0.000 0.000 0.226 926 D C 0.592 176.920 176.300 0.046 0.000 1.066 926 D CA 0.768 54.789 54.000 0.035 0.000 0.861 926 D CB 0.166 40.983 40.800 0.029 0.000 0.912 926 D HN 0.415 nan 8.370 nan 0.000 0.521 927 D N 0.338 120.766 120.400 0.048 0.000 2.422 927 D HA 0.121 4.761 4.640 -0.000 0.000 0.227 927 D C 0.663 177.020 176.300 0.094 0.000 1.190 927 D CA -0.214 53.826 54.000 0.066 0.000 0.905 927 D CB 0.543 41.380 40.800 0.061 0.000 1.034 927 D HN 0.052 nan 8.370 nan 0.000 0.507 928 S N 2.787 118.550 115.700 0.105 0.000 2.559 928 S HA 0.276 4.746 4.470 -0.000 0.000 0.226 928 S C 0.599 175.298 174.600 0.164 0.000 1.000 928 S CA -0.544 57.737 58.200 0.136 0.000 0.948 928 S CB 0.452 63.728 63.200 0.127 0.000 0.870 928 S HN 0.326 nan 8.310 nan 0.000 0.497 929 R N 0.894 121.477 120.500 0.138 0.000 2.564 929 R HA 0.601 4.941 4.340 -0.000 0.000 0.284 929 R C -2.147 174.223 176.300 0.116 0.000 1.031 929 R CA -0.554 55.624 56.100 0.130 0.000 0.904 929 R CB 1.392 31.746 30.300 0.091 0.000 1.199 929 R HN 0.063 nan 8.270 nan 0.000 0.443 930 D N 2.163 122.630 120.400 0.112 0.000 2.542 930 D HA 0.177 4.817 4.640 -0.000 0.000 0.252 930 D C -1.159 175.162 176.300 0.035 0.000 1.222 930 D CA -0.295 53.761 54.000 0.093 0.000 0.895 930 D CB 1.309 42.253 40.800 0.240 0.000 1.207 930 D HN 0.349 nan 8.370 nan 0.000 0.558 931 Y N 1.451 121.726 120.300 -0.041 0.000 2.308 931 Y HA 0.342 4.892 4.550 -0.000 0.000 0.329 931 Y C -0.339 175.464 175.900 -0.161 0.000 1.111 931 Y CA -0.283 57.834 58.100 0.029 0.000 1.179 931 Y CB 0.911 39.398 38.460 0.045 0.000 1.201 931 Y HN 0.288 nan 8.280 nan 0.000 0.483 932 Y N 0.616 121.180 120.300 0.439 0.000 2.602 932 Y HA 0.560 5.110 4.550 -0.000 0.000 0.342 932 Y C -0.322 175.777 175.900 0.332 0.000 1.029 932 Y CA -1.018 57.268 58.100 0.309 0.000 1.080 932 Y CB 2.196 40.780 38.460 0.208 0.000 1.284 932 Y HN 0.480 nan 8.280 nan 0.000 0.485 933 S N 1.383 117.294 115.700 0.353 0.000 2.570 933 S HA 0.897 5.367 4.470 -0.000 0.000 0.286 933 S C -1.304 173.365 174.600 0.115 0.000 1.099 933 S CA -0.707 57.532 58.200 0.065 0.000 0.913 933 S CB 1.636 64.745 63.200 -0.152 0.000 1.085 933 S HN 0.640 nan 8.310 nan 0.000 0.480 934 F N -1.125 118.759 119.950 -0.110 0.000 2.662 934 F HA 0.834 5.361 4.527 -0.000 0.000 0.312 934 F C -1.014 174.739 175.800 -0.078 0.000 1.113 934 F CA -1.088 56.836 58.000 -0.128 0.000 0.951 934 F CB 1.043 39.897 39.000 -0.244 0.000 1.344 934 F HN 0.597 nan 8.300 nan 0.000 0.462 935 E N 1.146 121.421 120.200 0.125 0.000 2.212 935 E HA 0.624 4.974 4.350 -0.000 0.000 0.268 935 E C -1.483 175.314 176.600 0.327 0.000 0.902 935 E CA -1.332 55.135 56.400 0.111 0.000 0.779 935 E CB 3.047 32.787 29.700 0.066 0.000 1.172 935 E HN 0.468 nan 8.360 nan 0.000 0.409 936 V N 2.957 123.084 119.914 0.355 0.000 2.435 936 V HA 0.156 4.275 4.120 -0.000 0.000 0.290 936 V C 0.556 176.810 176.094 0.266 0.000 1.030 936 V CA -0.391 62.174 62.300 0.442 0.000 0.881 936 V CB 1.406 33.491 31.823 0.437 0.000 0.983 936 V HN 0.684 nan 8.190 nan 0.000 0.445 937 K N 2.543 123.073 120.400 0.217 0.000 2.354 937 K HA 0.218 4.538 4.320 -0.000 0.000 0.194 937 K C 0.182 176.824 176.600 0.071 0.000 1.038 937 K CA 0.249 56.605 56.287 0.114 0.000 1.052 937 K CB 0.535 33.089 32.500 0.090 0.000 0.861 937 K HN 0.866 nan 8.250 nan 0.000 0.535 938 E N 0.794 121.032 120.200 0.063 0.000 2.321 938 E HA 0.189 4.539 4.350 -0.000 0.000 0.278 938 E C -1.407 175.216 176.600 0.039 0.000 0.902 938 E CA -0.725 55.693 56.400 0.030 0.000 0.758 938 E CB 1.498 31.191 29.700 -0.012 0.000 1.213 938 E HN -0.038 nan 8.360 nan 0.000 0.426 939 E N 1.126 121.350 120.200 0.041 0.000 2.481 939 E HA 0.329 4.679 4.350 -0.000 0.000 0.263 939 E C -0.220 176.393 176.600 0.022 0.000 0.992 939 E CA 0.978 57.405 56.400 0.046 0.000 0.938 939 E CB 0.492 30.216 29.700 0.040 0.000 0.933 939 E HN 0.725 nan 8.360 nan 0.000 0.453 940 G N 2.903 111.719 108.800 0.028 0.000 2.316 940 G HA2 0.030 3.990 3.960 -0.000 0.000 0.296 940 G HA3 0.030 3.990 3.960 -0.000 0.000 0.296 940 G C -1.496 173.415 174.900 0.019 0.000 1.399 940 G CA -0.902 44.201 45.100 0.006 0.000 0.833 940 G HN 0.426 nan 8.290 nan 0.000 0.565 941 E N -0.070 120.135 120.200 0.009 0.000 2.290 941 E HA 0.406 4.756 4.350 -0.000 0.000 0.277 941 E C -0.277 176.342 176.600 0.032 0.000 1.035 941 E CA -0.197 56.214 56.400 0.019 0.000 0.873 941 E CB 2.082 31.790 29.700 0.013 0.000 1.029 941 E HN 0.286 nan 8.360 nan 0.000 0.419 942 V N 3.990 123.931 119.914 0.045 0.000 2.384 942 V HA 0.184 4.304 4.120 -0.000 0.000 0.287 942 V C 0.376 176.475 176.094 0.008 0.000 1.020 942 V CA -0.819 61.515 62.300 0.057 0.000 0.850 942 V CB 1.354 33.206 31.823 0.049 0.000 0.987 942 V HN 0.573 nan 8.190 nan 0.000 0.436 943 N N 5.043 123.739 118.700 -0.005 0.000 2.426 943 N HA 0.510 5.250 4.740 -0.000 0.000 0.257 943 N C -1.104 174.349 175.510 -0.096 0.000 1.002 943 N CA -0.529 52.512 53.050 -0.016 0.000 0.942 943 N CB 0.830 39.317 38.487 -0.001 0.000 1.112 943 N HN 0.602 nan 8.380 nan 0.000 0.499 944 I N 2.427 122.943 120.570 -0.089 0.000 2.339 944 I HA 0.224 4.394 4.170 -0.000 0.000 0.290 944 I C -0.157 175.915 176.117 -0.075 0.000 0.994 944 I CA -0.504 60.645 61.300 -0.251 0.000 1.191 944 I CB 1.660 39.324 38.000 -0.560 0.000 1.343 944 I HN 0.547 nan 8.210 nan 0.000 0.458 945 E N 7.355 127.479 120.200 -0.127 0.000 2.241 945 E HA 0.517 4.867 4.350 -0.000 0.000 0.263 945 E C -1.822 174.772 176.600 -0.010 0.000 0.882 945 E CA -0.725 55.682 56.400 0.011 0.000 0.769 945 E CB 1.978 31.679 29.700 0.002 0.000 1.185 945 E HN 0.574 nan 8.360 nan 0.000 0.415 946 L N 3.989 125.282 121.223 0.116 0.000 2.307 946 L HA 0.525 4.864 4.340 -0.000 0.000 0.284 946 L C -1.409 175.528 176.870 0.112 0.000 1.023 946 L CA -0.619 54.286 54.840 0.110 0.000 0.810 946 L CB 1.229 43.392 42.059 0.173 0.000 1.231 946 L HN 0.554 nan 8.230 nan 0.000 0.423 947 D N 4.614 125.083 120.400 0.116 0.000 2.381 947 D HA 0.291 4.931 4.640 -0.000 0.000 0.235 947 D C -0.704 175.685 176.300 0.149 0.000 1.068 947 D CA -0.269 53.792 54.000 0.101 0.000 0.832 947 D CB 1.585 42.428 40.800 0.071 0.000 1.101 947 D HN 0.360 nan 8.370 nan 0.000 0.515 948 K N 1.833 122.308 120.400 0.125 0.000 2.322 948 K HA 0.179 4.499 4.320 -0.000 0.000 0.283 948 K C 0.927 177.636 176.600 0.182 0.000 1.042 948 K CA -0.346 56.057 56.287 0.193 0.000 0.958 948 K CB 1.332 33.889 32.500 0.096 0.000 0.984 948 K HN -0.014 nan 8.250 nan 0.000 0.473 949 K N 2.461 122.989 120.400 0.213 0.000 2.397 949 K HA 0.154 4.474 4.320 -0.000 0.000 0.202 949 K C -0.909 175.752 176.600 0.103 0.000 1.022 949 K CA 0.253 56.611 56.287 0.119 0.000 1.141 949 K CB 0.182 32.724 32.500 0.070 0.000 0.857 949 K HN 0.680 nan 8.250 nan 0.000 0.514 950 D N -0.330 120.176 120.400 0.176 0.000 2.648 950 D HA 0.101 4.741 4.640 -0.000 0.000 0.244 950 D C -1.261 175.191 176.300 0.254 0.000 1.244 950 D CA -0.620 53.460 54.000 0.134 0.000 0.772 950 D CB 1.378 42.182 40.800 0.006 0.000 1.379 950 D HN -0.161 nan 8.370 nan 0.000 0.428 951 E N 1.297 121.599 120.200 0.170 0.000 2.104 951 E HA 0.466 4.815 4.350 -0.000 0.000 0.278 951 E C -0.847 175.915 176.600 0.271 0.000 1.127 951 E CA -0.112 56.391 56.400 0.171 0.000 0.897 951 E CB 0.346 30.098 29.700 0.086 0.000 1.043 951 E HN 0.362 nan 8.360 nan 0.000 0.410 952 F N -1.350 118.562 119.950 -0.063 0.000 2.773 952 F HA 0.592 5.118 4.527 -0.000 0.000 0.314 952 F C -0.339 175.325 175.800 -0.226 0.000 1.160 952 F CA -1.518 56.412 58.000 -0.118 0.000 0.920 952 F CB 0.866 39.804 39.000 -0.104 0.000 1.323 952 F HN 0.221 nan 8.300 nan 0.000 0.457 953 G N 1.655 110.130 108.800 -0.542 0.000 2.457 953 G HA2 0.514 4.474 3.960 -0.000 0.000 0.316 953 G HA3 0.514 4.474 3.960 -0.000 0.000 0.316 953 G C -1.718 172.259 174.900 -1.537 0.000 1.030 953 G CA -0.566 43.796 45.100 -1.230 0.000 1.073 953 G HN 0.907 nan 8.290 nan 0.000 0.430 954 V N 2.379 121.569 119.914 -1.208 0.000 2.789 954 V HA 0.914 5.034 4.120 -0.000 0.000 0.311 954 V C -0.268 175.530 176.094 -0.493 0.000 1.073 954 V CA -0.050 61.725 62.300 -0.876 0.000 0.921 954 V CB 2.226 33.415 31.823 -1.058 0.000 1.009 954 V HN 0.862 nan 8.190 nan 0.000 0.426 955 T N 5.319 119.569 114.554 -0.506 0.000 2.598 955 T HA 0.724 5.074 4.350 -0.000 0.000 0.289 955 T C -2.019 172.488 174.700 -0.323 0.000 1.056 955 T CA -0.109 61.745 62.100 -0.410 0.000 1.088 955 T CB 1.544 70.188 68.868 -0.373 0.000 1.519 955 T HN 1.107 nan 8.240 nan 0.000 0.488 956 W N 0.131 121.337 121.300 -0.156 0.000 3.137 956 W HA 0.636 5.296 4.660 -0.000 0.000 0.324 956 W C -2.095 174.590 176.519 0.276 0.000 1.253 956 W CA -0.922 56.460 57.345 0.061 0.000 1.183 956 W CB 0.746 30.214 29.460 0.013 0.000 1.424 956 W HN 0.665 nan 8.180 nan 0.000 0.566 957 T N 2.873 117.900 114.554 0.788 0.000 2.928 957 T HA 0.393 4.743 4.350 -0.000 0.000 0.296 957 T C -1.186 173.913 174.700 0.666 0.000 1.000 957 T CA -0.508 62.002 62.100 0.683 0.000 0.989 957 T CB 1.928 71.125 68.868 0.548 0.000 1.005 957 T HN 0.403 nan 8.240 nan 0.000 0.442 958 L N 5.759 127.365 121.223 0.638 0.000 2.295 958 L HA 0.656 4.996 4.340 -0.000 0.000 0.285 958 L C -0.449 176.677 176.870 0.427 0.000 1.035 958 L CA -0.078 55.048 54.840 0.476 0.000 0.806 958 L CB 0.442 42.775 42.059 0.458 0.000 1.214 958 L HN 0.786 nan 8.230 nan 0.000 0.426 959 H N 3.108 122.374 119.070 0.326 0.000 3.012 959 H HA 0.598 5.154 4.556 -0.000 0.000 0.367 959 H C -3.185 172.294 175.328 0.252 0.000 1.211 959 H CA -2.327 53.877 56.048 0.261 0.000 1.139 959 H CB 1.566 31.457 29.762 0.216 0.000 1.838 959 H HN 0.352 nan 8.280 nan 0.000 0.550 960 P HA 0.076 nan 4.420 nan 0.000 0.276 960 P C 0.722 177.985 177.300 -0.062 0.000 1.252 960 P CA -0.224 62.775 63.100 -0.168 0.000 0.802 960 P CB 1.763 33.377 31.700 -0.143 0.000 1.035 961 E N 1.120 121.173 120.200 -0.245 0.000 2.265 961 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 961 E C 0.807 177.430 176.600 0.039 0.000 0.996 961 E CA 0.345 56.738 56.400 -0.013 0.000 0.832 961 E CB -0.093 29.515 29.700 -0.153 0.000 0.756 961 E HN 0.542 nan 8.360 nan 0.000 0.491 967 R N 1.777 122.304 120.500 0.045 0.000 2.612 967 R HA 0.392 4.732 4.340 -0.000 0.000 0.273 967 R C 0.527 176.871 176.300 0.074 0.000 1.376 967 R CA 0.201 56.336 56.100 0.057 0.000 1.171 967 R CB 0.094 30.446 30.300 0.087 0.000 1.151 967 R HN 0.325 nan 8.270 nan 0.000 0.560 968 I N -2.449 118.119 120.570 -0.003 0.000 2.892 968 I HA 0.660 4.830 4.170 -0.000 0.000 0.306 968 I C -0.764 175.229 176.117 -0.207 0.000 1.078 968 I CA -0.714 60.569 61.300 -0.029 0.000 1.032 968 I CB 2.899 40.875 38.000 -0.040 0.000 1.229 968 I HN 0.065 nan 8.210 nan 0.000 0.435 969 T N 3.152 117.613 114.554 -0.156 0.000 2.916 969 T HA 0.528 4.878 4.350 -0.000 0.000 0.298 969 T C -1.254 173.364 174.700 -0.136 0.000 1.031 969 T CA -0.348 61.651 62.100 -0.169 0.000 0.993 969 T CB 1.177 70.102 68.868 0.096 0.000 1.045 969 T HN 0.481 nan 8.240 nan 0.000 0.454 970 Y N 0.394 120.658 120.300 -0.060 0.000 2.420 970 Y HA 0.586 5.136 4.550 -0.000 0.000 0.334 970 Y C 1.229 176.641 175.900 -0.813 0.000 1.094 970 Y CA -1.277 56.637 58.100 -0.311 0.000 1.126 970 Y CB 1.246 39.591 38.460 -0.192 0.000 1.217 970 Y HN 0.830 nan 8.280 nan 0.000 0.462 971 G N 2.125 110.036 108.800 -1.482 0.000 2.432 971 G HA2 0.192 4.151 3.960 -0.000 0.000 0.239 971 G HA3 0.192 4.151 3.960 -0.000 0.000 0.239 971 G C -0.704 173.812 174.900 -0.640 0.000 1.291 971 G CA -0.616 43.465 45.100 -1.699 0.000 0.863 971 G HN 0.434 nan 8.290 nan 0.000 0.560 972 Q N 1.098 120.680 119.800 -0.364 0.000 2.340 972 Q HA 0.281 4.620 4.340 -0.000 0.000 0.259 972 Q C -0.101 175.812 176.000 -0.144 0.000 0.964 972 Q CA -0.574 55.115 55.803 -0.190 0.000 0.900 972 Q CB 1.892 30.571 28.738 -0.098 0.000 1.228 972 Q HN 0.293 nan 8.270 nan 0.000 0.449 973 V N 2.850 122.679 119.914 -0.141 0.000 2.555 973 V HA 0.150 4.270 4.120 -0.000 0.000 0.286 973 V C 0.135 176.194 176.094 -0.060 0.000 1.044 973 V CA -0.041 62.201 62.300 -0.098 0.000 1.026 973 V CB 1.053 32.824 31.823 -0.087 0.000 0.981 973 V HN 0.637 nan 8.190 nan 0.000 0.480 974 D N 3.381 123.758 120.400 -0.038 0.000 2.337 974 D HA 0.480 5.120 4.640 -0.000 0.000 0.238 974 D C 0.457 176.749 176.300 -0.013 0.000 1.331 974 D CA 0.746 54.732 54.000 -0.023 0.000 0.967 974 D CB 0.981 41.772 40.800 -0.014 0.000 1.382 974 D HN 0.792 nan 8.370 nan 0.000 0.549 975 G N 4.705 113.496 108.800 -0.014 0.000 2.574 975 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.301 975 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.301 975 G C 0.732 175.627 174.900 -0.009 0.000 1.166 975 G CA 0.460 45.556 45.100 -0.007 0.000 0.971 975 G HN 0.712 nan 8.290 nan 0.000 0.542 976 N N 0.390 119.092 118.700 0.004 0.000 2.235 976 N HA 0.272 5.012 4.740 -0.000 0.000 0.209 976 N C 0.233 175.753 175.510 0.017 0.000 1.122 976 N CA -0.011 53.046 53.050 0.012 0.000 0.845 976 N CB 0.392 38.896 38.487 0.028 0.000 1.004 976 N HN 0.501 nan 8.380 nan 0.000 0.499 977 K N 1.014 121.421 120.400 0.012 0.000 2.324 977 K HA 0.438 4.758 4.320 -0.000 0.000 0.253 977 K C -1.353 175.261 176.600 0.024 0.000 0.932 977 K CA -0.768 55.537 56.287 0.030 0.000 0.799 977 K CB 3.152 35.673 32.500 0.035 0.000 1.154 977 K HN -0.145 nan 8.250 nan 0.000 0.425 978 V N 2.226 122.180 119.914 0.067 0.000 2.349 978 V HA 0.349 4.469 4.120 -0.000 0.000 0.284 978 V C -0.722 175.525 176.094 0.255 0.000 1.014 978 V CA -0.608 61.725 62.300 0.056 0.000 0.826 978 V CB 1.291 33.109 31.823 -0.007 0.000 1.009 978 V HN 0.748 nan 8.190 nan 0.000 0.431 979 S N 4.032 119.828 115.700 0.161 0.000 2.632 979 S HA 0.778 5.247 4.470 -0.000 0.000 0.289 979 S C -0.869 173.885 174.600 0.256 0.000 1.115 979 S CA -0.789 57.571 58.200 0.267 0.000 0.889 979 S CB 2.403 65.682 63.200 0.132 0.000 1.116 979 S HN 0.718 nan 8.310 nan 0.000 0.486 980 N N 0.785 119.694 118.700 0.350 0.000 3.043 980 N HA 0.273 5.013 4.740 -0.000 0.000 0.243 980 N C -2.084 173.542 175.510 0.195 0.000 1.347 980 N CA -0.483 52.721 53.050 0.256 0.000 0.896 980 N CB 1.876 40.554 38.487 0.318 0.000 1.501 980 N HN 0.576 nan 8.380 nan 0.000 0.504 981 K N 1.560 122.035 120.400 0.125 0.000 2.450 981 K HA 0.565 4.884 4.320 -0.000 0.000 0.257 981 K C -1.193 175.453 176.600 0.076 0.000 0.953 981 K CA -0.598 55.737 56.287 0.081 0.000 0.844 981 K CB 0.804 33.335 32.500 0.052 0.000 1.103 981 K HN 0.347 nan 8.250 nan 0.000 0.429 982 V N 0.980 120.936 119.914 0.069 0.000 2.588 982 V HA 0.502 4.622 4.120 -0.000 0.000 0.304 982 V C -0.690 175.424 176.094 0.033 0.000 1.042 982 V CA -1.174 61.162 62.300 0.059 0.000 0.877 982 V CB 1.461 33.332 31.823 0.080 0.000 0.996 982 V HN 0.639 nan 8.190 nan 0.000 0.425 983 K N 4.420 124.840 120.400 0.033 0.000 2.338 983 K HA 0.547 4.867 4.320 -0.000 0.000 0.290 983 K C -0.894 175.722 176.600 0.027 0.000 1.069 983 K CA 0.087 56.391 56.287 0.029 0.000 0.941 983 K CB -0.089 32.430 32.500 0.032 0.000 1.023 983 K HN 0.824 nan 8.250 nan 0.000 0.477 984 L N 4.473 125.705 121.223 0.016 0.000 2.334 984 L HA 0.536 4.876 4.340 -0.000 0.000 0.276 984 L C 0.651 177.580 176.870 0.098 0.000 1.014 984 L CA -1.140 53.706 54.840 0.009 0.000 0.815 984 L CB 1.735 43.674 42.059 -0.201 0.000 1.268 984 L HN 0.501 nan 8.230 nan 0.000 0.428 985 R N 1.659 122.263 120.500 0.173 0.000 2.528 985 R HA 0.378 4.718 4.340 -0.000 0.000 0.271 985 R C -2.334 174.103 176.300 0.229 0.000 1.056 985 R CA -1.688 54.511 56.100 0.164 0.000 1.117 985 R CB 0.786 31.165 30.300 0.132 0.000 1.085 985 R HN 0.268 nan 8.270 nan 0.000 0.530 986 P HA 0.118 nan 4.420 nan 0.000 0.267 986 P C -0.457 176.915 177.300 0.120 0.000 1.200 986 P CA 0.352 63.547 63.100 0.159 0.000 0.772 986 P CB 0.679 32.433 31.700 0.089 0.000 0.855 987 G N 0.556 109.412 108.800 0.094 0.000 2.336 987 G HA2 0.214 4.173 3.960 -0.000 0.000 0.300 987 G HA3 0.214 4.173 3.960 -0.000 0.000 0.300 987 G C -1.836 172.913 174.900 -0.253 0.000 1.375 987 G CA -0.829 44.188 45.100 -0.140 0.000 0.885 987 G HN 0.540 nan 8.290 nan 0.000 0.599 988 K N -0.143 119.980 120.400 -0.463 0.000 2.172 988 K HA 0.683 5.002 4.320 -0.000 0.000 0.276 988 K C -1.176 174.848 176.600 -0.960 0.000 1.013 988 K CA -0.599 55.364 56.287 -0.540 0.000 0.913 988 K CB 0.755 32.989 32.500 -0.444 0.000 1.055 988 K HN 0.458 nan 8.250 nan 0.000 0.461 989 Y N 1.812 121.624 120.300 -0.813 0.000 2.524 989 Y HA 0.336 4.886 4.550 -0.000 0.000 0.344 989 Y C -0.942 174.411 175.900 -0.912 0.000 1.012 989 Y CA -0.687 56.892 58.100 -0.869 0.000 1.068 989 Y CB 1.588 39.346 38.460 -1.171 0.000 1.249 989 Y HN 0.447 nan 8.280 nan 0.000 0.468 990 Y N 2.055 122.165 120.300 -0.317 0.000 2.393 990 Y HA 0.566 5.116 4.550 -0.000 0.000 0.341 990 Y C -1.014 174.911 175.900 0.041 0.000 0.988 990 Y CA -1.010 56.978 58.100 -0.187 0.000 1.078 990 Y CB 1.780 39.979 38.460 -0.436 0.000 1.203 990 Y HN 0.338 nan 8.280 nan 0.000 0.453 991 L N 5.297 126.793 121.223 0.456 0.000 2.372 991 L HA 0.465 4.804 4.340 -0.000 0.000 0.273 991 L C -1.640 175.425 176.870 0.324 0.000 0.989 991 L CA -0.874 54.181 54.840 0.359 0.000 0.841 991 L CB 1.212 43.415 42.059 0.240 0.000 1.225 991 L HN 0.564 nan 8.230 nan 0.000 0.414 992 L N 6.635 127.945 121.223 0.144 0.000 2.261 992 L HA 0.495 4.835 4.340 -0.000 0.000 0.289 992 L C -0.804 176.183 176.870 0.194 0.000 1.059 992 L CA 0.062 54.765 54.840 -0.229 0.000 0.816 992 L CB 1.123 42.932 42.059 -0.416 0.000 1.191 992 L HN 0.369 nan 8.230 nan 0.000 0.431 993 V N 7.512 127.530 119.914 0.172 0.000 2.432 993 V HA 0.426 4.546 4.120 -0.000 0.000 0.275 993 V C -0.415 175.768 176.094 0.149 0.000 1.043 993 V CA -0.296 62.086 62.300 0.137 0.000 0.925 993 V CB 0.469 32.274 31.823 -0.030 0.000 0.985 993 V HN 0.780 nan 8.190 nan 0.000 0.466 994 Y N 3.029 123.331 120.300 0.003 0.000 2.597 994 Y HA 0.804 5.354 4.550 -0.000 0.000 0.340 994 Y C -0.643 175.267 175.900 0.017 0.000 1.097 994 Y CA -1.755 56.356 58.100 0.020 0.000 1.037 994 Y CB 1.551 40.027 38.460 0.027 0.000 1.305 994 Y HN 0.619 nan 8.280 nan 0.000 0.463 995 K N 0.870 121.331 120.400 0.103 0.000 2.221 995 K HA 0.508 4.828 4.320 -0.000 0.000 0.243 995 K C -1.096 175.566 176.600 0.102 0.000 0.968 995 K CA -0.677 55.567 56.287 -0.072 0.000 0.846 995 K CB 1.743 34.293 32.500 0.083 0.000 1.141 995 K HN 0.924 nan 8.250 nan 0.000 0.434 996 Y N -1.444 118.860 120.300 0.007 0.000 2.426 996 Y HA 0.315 4.865 4.550 -0.000 0.000 0.249 996 Y C -0.066 175.859 175.900 0.042 0.000 1.103 996 Y CA -0.484 57.646 58.100 0.050 0.000 1.256 996 Y CB 0.676 39.144 38.460 0.014 0.000 1.208 996 Y HN 0.624 nan 8.280 nan 0.000 0.519 997 S N -0.478 115.109 115.700 -0.189 0.000 2.547 997 S HA 0.728 5.197 4.470 -0.000 0.000 0.270 997 S C 0.010 174.617 174.600 0.010 0.000 1.150 997 S CA -0.457 57.721 58.200 -0.036 0.000 0.850 997 S CB 1.470 64.676 63.200 0.011 0.000 1.118 997 S HN 1.399 nan 8.310 nan 0.000 0.461 998 G N 1.455 110.292 108.800 0.060 0.000 2.645 998 G HA2 0.142 4.102 3.960 -0.000 0.000 0.239 998 G HA3 0.142 4.102 3.960 -0.000 0.000 0.239 998 G C -0.283 174.661 174.900 0.074 0.000 1.331 998 G CA -0.186 44.965 45.100 0.085 0.000 0.890 998 G HN 1.813 nan 8.290 nan 0.000 0.572 999 S N -0.869 114.804 115.700 -0.046 0.000 2.541 999 S HA 0.929 5.399 4.470 -0.000 0.000 0.271 999 S C 0.372 174.497 174.600 -0.791 0.000 1.133 999 S CA 0.629 58.656 58.200 -0.289 0.000 0.876 999 S CB 1.761 64.859 63.200 -0.170 0.000 1.105 999 S HN 2.424 nan 8.310 nan 0.000 0.470 1000 G N 2.016 110.070 108.800 -1.243 0.000 2.341 1000 G HA2 0.375 4.335 3.960 -0.000 0.000 0.299 1000 G HA3 0.375 4.335 3.960 -0.000 0.000 0.299 1000 G C -2.325 172.139 174.900 -0.726 0.000 1.274 1000 G CA -0.770 43.599 45.100 -1.218 0.000 0.853 1000 G HN 0.557 nan 8.290 nan 0.000 0.493 1001 N N -0.635 117.900 118.700 -0.276 0.000 2.362 1001 N HA 0.745 5.485 4.740 -0.000 0.000 0.299 1001 N C -1.387 174.294 175.510 0.285 0.000 1.170 1001 N CA -0.294 52.756 53.050 0.000 0.000 0.825 1001 N CB 2.385 40.832 38.487 -0.067 0.000 1.299 1001 N HN 0.753 nan 8.380 nan 0.000 0.502 1002 Y N -2.041 118.347 120.300 0.147 0.000 2.670 1002 Y HA 0.553 5.103 4.550 -0.000 0.000 0.334 1002 Y C -1.260 174.686 175.900 0.078 0.000 1.185 1002 Y CA -1.019 57.171 58.100 0.149 0.000 1.053 1002 Y CB 1.196 39.771 38.460 0.193 0.000 1.298 1002 Y HN 0.317 nan 8.280 nan 0.000 0.459 1003 E N 1.364 121.666 120.200 0.170 0.000 2.277 1003 E HA 0.629 4.979 4.350 -0.000 0.000 0.266 1003 E C -2.024 174.672 176.600 0.161 0.000 0.901 1003 E CA -1.204 55.233 56.400 0.062 0.000 0.782 1003 E CB 3.185 32.890 29.700 0.009 0.000 1.228 1003 E HN 0.591 nan 8.360 nan 0.000 0.424 1004 L N 1.830 123.070 121.223 0.030 0.000 2.408 1004 L HA 0.536 4.876 4.340 -0.000 0.000 0.268 1004 L C -1.358 175.395 176.870 -0.194 0.000 0.986 1004 L CA -0.321 54.457 54.840 -0.104 0.000 0.820 1004 L CB 1.728 43.632 42.059 -0.259 0.000 1.303 1004 L HN 0.525 nan 8.230 nan 0.000 0.411 1005 R N 3.352 123.721 120.500 -0.219 0.000 2.604 1005 R HA 0.791 5.131 4.340 -0.000 0.000 0.281 1005 R C -2.001 174.116 176.300 -0.305 0.000 1.020 1005 R CA -0.649 55.321 56.100 -0.217 0.000 0.899 1005 R CB 2.122 32.347 30.300 -0.125 0.000 1.205 1005 R HN 0.473 nan 8.270 nan 0.000 0.450 1006 V N 4.854 124.544 119.914 -0.373 0.000 2.334 1006 V HA 0.373 4.493 4.120 -0.000 0.000 0.281 1006 V C -0.611 175.342 176.094 -0.235 0.000 1.016 1006 V CA -0.932 61.073 62.300 -0.492 0.000 0.832 1006 V CB 1.353 32.582 31.823 -0.991 0.000 0.999 1006 V HN 0.716 nan 8.190 nan 0.000 0.439 1007 N N 4.873 123.512 118.700 -0.102 0.000 2.421 1007 N HA 0.563 5.303 4.740 -0.000 0.000 0.285 1007 N C -0.470 175.123 175.510 0.139 0.000 1.027 1007 N CA -0.490 52.578 53.050 0.031 0.000 0.918 1007 N CB 2.849 41.330 38.487 -0.010 0.000 1.152 1007 N HN 0.692 nan 8.380 nan 0.000 0.485 1008 K N 0.000 120.500 120.400 0.167 0.000 2.780 1008 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1008 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 1008 K CB 0.000 32.201 32.500 -0.498 0.000 1.064 1008 K HN 0.000 nan 8.250 nan 0.000 0.543