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 3iwn_1_D DATA FIRST_RESID 901 DATA SEQUENCE TRPNHTIYIN NLNEKIKKDE LKKSLHAIFS RFGQILDILV SRSLKMRGQA DATA SEQUENCE FVIFKEVSSA TNALRSMQGF PFYDKPMRIQ YAKTDSDIIA K 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 901 T HA 0.000 nan 4.350 nan 0.000 0.228 901 T C 0.000 174.680 174.700 -0.034 0.000 1.109 901 T CA 0.000 62.152 62.100 0.087 0.000 1.349 901 T CB 0.000 68.924 68.868 0.094 0.000 0.612 902 R N 2.667 123.098 120.500 -0.115 0.000 2.666 902 R HA 0.417 4.757 4.340 -0.000 0.000 0.275 902 R C -2.824 173.108 176.300 -0.614 0.000 1.266 902 R CA -1.826 54.137 56.100 -0.228 0.000 1.401 902 R CB 0.851 31.082 30.300 -0.114 0.000 1.145 902 R HN 0.413 nan 8.270 nan 0.000 0.581 903 P HA -0.016 nan 4.420 nan 0.000 0.262 903 P C -0.345 176.594 177.300 -0.601 0.000 1.199 903 P CA 0.501 62.846 63.100 -1.258 0.000 0.763 903 P CB 0.457 31.872 31.700 -0.474 0.000 0.790 904 N N 1.441 119.866 118.700 -0.459 0.000 2.629 904 N HA 0.193 4.933 4.740 -0.000 0.000 0.279 904 N C 0.591 176.153 175.510 0.087 0.000 1.344 904 N CA -0.666 52.347 53.050 -0.061 0.000 0.789 904 N CB 0.859 39.365 38.487 0.031 0.000 1.508 904 N HN 0.316 nan 8.380 nan 0.000 0.516 905 H N -0.580 118.545 119.070 0.093 0.000 2.457 905 H HA 0.042 4.598 4.556 -0.000 0.000 0.294 905 H C 0.093 175.554 175.328 0.222 0.000 1.064 905 H CA 1.069 57.220 56.048 0.172 0.000 1.330 905 H CB -0.008 29.824 29.762 0.117 0.000 1.395 905 H HN 0.330 nan 8.280 nan 0.000 0.541 906 T N 2.141 116.868 114.554 0.289 0.000 2.882 906 T HA 0.492 4.842 4.350 -0.000 0.000 0.287 906 T C 0.457 175.303 174.700 0.243 0.000 0.992 906 T CA -0.781 61.450 62.100 0.219 0.000 1.076 906 T CB 1.468 70.466 68.868 0.217 0.000 0.961 906 T HN 0.210 nan 8.240 nan 0.000 0.490 907 I N -0.201 120.448 120.570 0.132 0.000 2.509 907 I HA 0.487 4.657 4.170 -0.000 0.000 0.293 907 I C -1.035 175.097 176.117 0.024 0.000 1.020 907 I CA -1.419 59.925 61.300 0.072 0.000 1.088 907 I CB 1.546 39.503 38.000 -0.071 0.000 1.267 907 I HN 0.487 nan 8.210 nan 0.000 0.430 908 Y N 7.180 127.389 120.300 -0.152 0.000 2.849 908 Y HA 0.574 5.124 4.550 -0.000 0.000 0.356 908 Y C -0.176 175.525 175.900 -0.332 0.000 1.236 908 Y CA -1.876 55.994 58.100 -0.383 0.000 1.508 908 Y CB -0.441 37.860 38.460 -0.264 0.000 1.619 908 Y HN 0.511 nan 8.280 nan 0.000 0.513 909 I N 4.712 125.076 120.570 -0.342 0.000 2.813 909 I HA -0.028 4.142 4.170 -0.000 0.000 0.287 909 I C 0.669 176.546 176.117 -0.401 0.000 1.196 909 I CA 0.529 61.634 61.300 -0.326 0.000 1.421 909 I CB 0.392 38.269 38.000 -0.205 0.000 1.365 909 I HN 0.625 nan 8.210 nan 0.000 0.591 910 N N 3.688 122.201 118.700 -0.312 0.000 3.585 910 N HA 0.040 4.780 4.740 -0.000 0.000 0.298 910 N C -0.036 175.420 175.510 -0.091 0.000 1.392 910 N CA -0.515 52.386 53.050 -0.248 0.000 0.683 910 N CB -0.257 37.990 38.487 -0.400 0.000 3.422 910 N HN 0.517 nan 8.380 nan 0.000 0.473 911 N N 0.692 119.346 118.700 -0.077 0.000 2.756 911 N HA -0.167 4.573 4.740 -0.000 0.000 0.269 911 N C -0.837 174.690 175.510 0.028 0.000 0.949 911 N CA 0.331 53.370 53.050 -0.018 0.000 0.845 911 N CB -1.054 37.426 38.487 -0.012 0.000 0.919 911 N HN 0.426 nan 8.380 nan 0.000 0.566 912 L N 0.566 121.804 121.223 0.025 0.000 2.375 912 L HA 0.228 4.568 4.340 -0.000 0.000 0.268 912 L C 1.243 178.123 176.870 0.017 0.000 1.058 912 L CA -0.601 54.272 54.840 0.056 0.000 0.803 912 L CB 0.998 43.091 42.059 0.058 0.000 1.212 912 L HN 0.180 nan 8.230 nan 0.000 0.451 913 N N 1.122 119.815 118.700 -0.011 0.000 2.605 913 N HA -0.020 4.720 4.740 -0.000 0.000 0.282 913 N C 1.042 176.504 175.510 -0.080 0.000 1.206 913 N CA 0.299 53.315 53.050 -0.057 0.000 1.074 913 N CB 0.591 39.006 38.487 -0.120 0.000 1.434 913 N HN 0.762 nan 8.380 nan 0.000 0.506 914 E N 1.999 122.177 120.200 -0.038 0.000 2.444 914 E HA -0.223 4.127 4.350 -0.000 0.000 0.204 914 E C 1.725 178.299 176.600 -0.043 0.000 1.049 914 E CA 1.918 58.300 56.400 -0.031 0.000 0.872 914 E CB -0.812 28.882 29.700 -0.011 0.000 0.791 914 E HN 0.801 nan 8.360 nan 0.000 0.548 915 K N 0.216 120.581 120.400 -0.059 0.000 2.404 915 K HA 0.391 4.710 4.320 -0.000 0.000 0.194 915 K C 0.753 177.303 176.600 -0.083 0.000 1.023 915 K CA 0.385 56.639 56.287 -0.054 0.000 1.094 915 K CB -0.151 32.327 32.500 -0.037 0.000 0.841 915 K HN 0.450 nan 8.250 nan 0.000 0.523 916 I N 2.141 122.626 120.570 -0.141 0.000 2.395 916 I HA 0.243 4.413 4.170 -0.000 0.000 0.289 916 I C 0.468 176.522 176.117 -0.105 0.000 1.023 916 I CA -1.318 59.870 61.300 -0.186 0.000 1.350 916 I CB 0.921 38.677 38.000 -0.407 0.000 1.409 916 I HN 0.229 nan 8.210 nan 0.000 0.507 917 K N 4.205 124.566 120.400 -0.066 0.000 2.552 917 K HA -0.161 4.159 4.320 -0.000 0.000 0.276 917 K C 1.178 177.764 176.600 -0.023 0.000 0.960 917 K CA 0.507 56.777 56.287 -0.029 0.000 0.961 917 K CB 0.948 33.443 32.500 -0.008 0.000 0.902 917 K HN 0.557 nan 8.250 nan 0.000 0.515 918 K N 2.014 122.411 120.400 -0.005 0.000 1.975 918 K HA -0.180 4.140 4.320 -0.000 0.000 0.217 918 K C 0.947 177.558 176.600 0.019 0.000 1.037 918 K CA 1.832 58.123 56.287 0.007 0.000 0.971 918 K CB -0.127 32.380 32.500 0.011 0.000 0.749 918 K HN 0.566 nan 8.250 nan 0.000 0.444 919 D N 0.883 121.296 120.400 0.021 0.000 2.276 919 D HA -0.219 4.421 4.640 -0.000 0.000 0.200 919 D C 1.655 177.982 176.300 0.045 0.000 1.004 919 D CA 1.379 55.397 54.000 0.029 0.000 0.898 919 D CB -0.007 40.806 40.800 0.022 0.000 0.906 919 D HN 0.468 nan 8.370 nan 0.000 0.457 920 E N 0.337 120.563 120.200 0.043 0.000 2.102 920 E HA -0.018 4.332 4.350 -0.000 0.000 0.190 920 E C 2.444 179.103 176.600 0.099 0.000 0.971 920 E CA -0.058 56.383 56.400 0.068 0.000 0.821 920 E CB -0.167 29.567 29.700 0.057 0.000 0.777 920 E HN 0.303 nan 8.360 nan 0.000 0.460 921 L N 1.254 122.513 121.223 0.060 0.000 2.201 921 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 921 L C 2.516 179.493 176.870 0.178 0.000 1.105 921 L CA 1.841 56.736 54.840 0.091 0.000 0.775 921 L CB -0.277 41.777 42.059 -0.009 0.000 0.913 921 L HN -0.002 nan 8.230 nan 0.000 0.440 922 K N 0.492 120.968 120.400 0.127 0.000 2.044 922 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 922 K C 2.025 178.725 176.600 0.167 0.000 1.049 922 K CA 1.526 57.890 56.287 0.128 0.000 0.945 922 K CB -0.694 31.850 32.500 0.073 0.000 0.724 922 K HN 0.465 nan 8.250 nan 0.000 0.440 923 K N 0.782 121.270 120.400 0.146 0.000 2.103 923 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 923 K C 2.535 179.284 176.600 0.250 0.000 1.048 923 K CA 1.703 58.088 56.287 0.163 0.000 0.930 923 K CB -0.068 32.505 32.500 0.122 0.000 0.716 923 K HN 0.346 nan 8.250 nan 0.000 0.444 924 S N 1.344 117.216 115.700 0.287 0.000 2.362 924 S HA 0.014 4.484 4.470 -0.000 0.000 0.221 924 S C 1.966 176.817 174.600 0.419 0.000 1.032 924 S CA 0.586 59.007 58.200 0.369 0.000 0.973 924 S CB -0.186 63.297 63.200 0.472 0.000 0.849 924 S HN 0.163 nan 8.310 nan 0.000 0.465 925 L N 1.321 122.812 121.223 0.446 0.000 2.051 925 L HA -0.257 4.083 4.340 -0.000 0.000 0.214 925 L C 2.604 179.695 176.870 0.369 0.000 1.076 925 L CA 1.742 56.800 54.840 0.363 0.000 0.758 925 L CB -0.787 41.446 42.059 0.291 0.000 0.890 925 L HN 0.523 nan 8.230 nan 0.000 0.433 926 H N 0.204 119.407 119.070 0.222 0.000 2.253 926 H HA -0.230 4.326 4.556 -0.000 0.000 0.296 926 H C 2.180 177.616 175.328 0.180 0.000 1.067 926 H CA 1.697 57.858 56.048 0.188 0.000 1.245 926 H CB 0.120 29.960 29.762 0.130 0.000 1.364 926 H HN 0.319 nan 8.280 nan 0.000 0.494 927 A N 1.432 124.344 122.820 0.153 0.000 2.001 927 A HA -0.248 4.072 4.320 -0.000 0.000 0.224 927 A C 2.435 180.005 177.584 -0.025 0.000 1.203 927 A CA 2.297 54.365 52.037 0.052 0.000 0.667 927 A CB -0.687 18.395 19.000 0.137 0.000 0.823 927 A HN 0.476 nan 8.150 nan 0.000 0.473 928 I N -2.675 117.887 120.570 -0.013 0.000 2.339 928 I HA -0.018 4.151 4.170 -0.000 0.000 0.245 928 I C 1.898 177.880 176.117 -0.225 0.000 1.096 928 I CA 0.976 62.159 61.300 -0.194 0.000 1.408 928 I CB -1.461 36.306 38.000 -0.387 0.000 1.092 928 I HN 0.312 nan 8.210 nan 0.000 0.423 929 F N 1.202 121.186 119.950 0.057 0.000 2.811 929 F HA 0.055 4.582 4.527 -0.000 0.000 0.301 929 F C 2.516 178.510 175.800 0.322 0.000 1.151 929 F CA 0.211 58.370 58.000 0.265 0.000 1.412 929 F CB -0.605 38.505 39.000 0.183 0.000 1.113 929 F HN -0.063 nan 8.300 nan 0.000 0.579 930 S N 0.327 116.099 115.700 0.120 0.000 2.353 930 S HA -0.217 4.253 4.470 -0.000 0.000 0.222 930 S C 1.862 176.521 174.600 0.098 0.000 1.035 930 S CA 1.055 59.248 58.200 -0.012 0.000 1.025 930 S CB -0.336 62.708 63.200 -0.261 0.000 0.902 930 S HN 0.361 nan 8.310 nan 0.000 0.440 931 R N -0.024 120.461 120.500 -0.026 0.000 2.480 931 R HA -0.152 4.188 4.340 -0.000 0.000 0.243 931 R C 0.464 176.487 176.300 -0.461 0.000 1.201 931 R CA 1.028 56.965 56.100 -0.272 0.000 1.088 931 R CB -0.542 29.468 30.300 -0.483 0.000 0.829 931 R HN 0.452 nan 8.270 nan 0.000 0.498 932 F N -1.807 118.131 119.950 -0.021 0.000 2.831 932 F HA 0.348 4.874 4.527 -0.000 0.000 0.334 932 F C 1.226 176.959 175.800 -0.111 0.000 1.071 932 F CA 0.249 58.186 58.000 -0.104 0.000 1.172 932 F CB 1.312 40.182 39.000 -0.217 0.000 1.054 932 F HN 0.072 nan 8.300 nan 0.000 0.572 933 G N -0.092 108.812 108.800 0.174 0.000 2.351 933 G HA2 0.207 4.167 3.960 -0.000 0.000 0.279 933 G HA3 0.207 4.167 3.960 -0.000 0.000 0.279 933 G C -1.748 173.309 174.900 0.261 0.000 1.297 933 G CA -1.045 44.148 45.100 0.156 0.000 0.886 933 G HN -0.193 nan 8.290 nan 0.000 0.493 934 Q N 0.247 120.195 119.800 0.247 0.000 2.307 934 Q HA 0.597 4.936 4.340 -0.000 0.000 0.259 934 Q C 0.277 176.473 176.000 0.326 0.000 0.998 934 Q CA 0.080 56.033 55.803 0.250 0.000 0.923 934 Q CB 0.923 29.766 28.738 0.175 0.000 1.196 934 Q HN 0.431 nan 8.270 nan 0.000 0.416 935 I N 4.392 125.146 120.570 0.307 0.000 2.395 935 I HA -0.015 4.155 4.170 -0.000 0.000 0.289 935 I C 0.880 177.062 176.117 0.110 0.000 1.023 935 I CA -0.069 61.336 61.300 0.174 0.000 1.350 935 I CB 0.853 38.966 38.000 0.188 0.000 1.409 935 I HN 0.648 nan 8.210 nan 0.000 0.507 936 L N 4.385 125.635 121.223 0.045 0.000 2.102 936 L HA 0.119 4.459 4.340 -0.000 0.000 0.202 936 L C 0.728 177.592 176.870 -0.009 0.000 1.076 936 L CA 1.158 56.015 54.840 0.028 0.000 0.761 936 L CB -0.028 42.045 42.059 0.023 0.000 0.921 936 L HN 0.685 nan 8.230 nan 0.000 0.444 937 D N -1.398 118.978 120.400 -0.039 0.000 2.677 937 D HA 0.444 5.084 4.640 -0.000 0.000 0.298 937 D C -1.654 174.611 176.300 -0.058 0.000 1.250 937 D CA -0.400 53.574 54.000 -0.044 0.000 0.888 937 D CB 2.679 43.456 40.800 -0.040 0.000 1.397 937 D HN -0.089 nan 8.370 nan 0.000 0.461 938 I N 0.575 121.125 120.570 -0.032 0.000 2.606 938 I HA 0.269 4.439 4.170 -0.000 0.000 0.275 938 I C -1.140 174.989 176.117 0.021 0.000 1.220 938 I CA -0.569 60.721 61.300 -0.017 0.000 1.098 938 I CB 0.837 38.832 38.000 -0.008 0.000 1.321 938 I HN 0.073 nan 8.210 nan 0.000 0.468 939 L N 5.491 126.744 121.223 0.051 0.000 2.375 939 L HA 0.886 5.226 4.340 -0.000 0.000 0.271 939 L C 0.531 177.473 176.870 0.119 0.000 1.107 939 L CA -0.335 54.546 54.840 0.067 0.000 0.806 939 L CB 1.143 43.228 42.059 0.043 0.000 1.146 939 L HN 0.441 nan 8.230 nan 0.000 0.447 940 V N -0.381 119.588 119.914 0.091 0.000 3.703 940 V HA 0.863 4.983 4.120 -0.000 0.000 0.306 940 V C -0.435 175.708 176.094 0.080 0.000 1.407 940 V CA -0.709 61.648 62.300 0.096 0.000 0.974 940 V CB 1.750 33.613 31.823 0.067 0.000 1.188 940 V HN 0.752 nan 8.190 nan 0.000 0.477 941 S N -0.599 115.137 115.700 0.061 0.000 3.010 941 S HA 0.123 4.593 4.470 -0.000 0.000 0.262 941 S C -0.743 173.882 174.600 0.042 0.000 0.608 941 S CA -0.633 57.594 58.200 0.046 0.000 0.678 941 S CB 0.217 63.446 63.200 0.049 0.000 0.863 941 S HN 0.702 nan 8.310 nan 0.000 0.624 942 R N 2.277 122.793 120.500 0.027 0.000 2.721 942 R HA 0.170 4.510 4.340 -0.000 0.000 0.296 942 R C 0.339 176.652 176.300 0.021 0.000 1.174 942 R CA 0.367 56.480 56.100 0.021 0.000 1.129 942 R CB 0.158 30.464 30.300 0.010 0.000 1.316 942 R HN 0.591 nan 8.270 nan 0.000 0.571 943 S N 0.676 116.392 115.700 0.027 0.000 3.065 943 S HA 0.043 4.512 4.470 -0.000 0.000 0.311 943 S C 1.340 175.956 174.600 0.027 0.000 1.204 943 S CA -0.484 57.730 58.200 0.023 0.000 1.040 943 S CB 0.351 63.565 63.200 0.023 0.000 1.436 943 S HN 0.483 nan 8.310 nan 0.000 0.532 944 L N 1.778 123.015 121.223 0.022 0.000 2.501 944 L HA -0.493 3.847 4.340 -0.000 0.000 0.229 944 L C 1.918 178.807 176.870 0.031 0.000 1.143 944 L CA 2.545 57.399 54.840 0.023 0.000 0.837 944 L CB -0.544 41.525 42.059 0.018 0.000 0.978 944 L HN 0.595 nan 8.230 nan 0.000 0.433 945 K N -1.174 119.246 120.400 0.033 0.000 2.439 945 K HA -0.010 4.309 4.320 -0.000 0.000 0.197 945 K C 1.261 177.898 176.600 0.062 0.000 1.041 945 K CA 1.127 57.440 56.287 0.042 0.000 0.970 945 K CB -0.063 32.457 32.500 0.034 0.000 0.773 945 K HN 0.310 nan 8.250 nan 0.000 0.479 946 M N 1.554 121.193 119.600 0.065 0.000 2.484 946 M HA 0.127 4.607 4.480 -0.000 0.000 0.307 946 M C -0.322 176.029 176.300 0.086 0.000 1.149 946 M CA 0.003 55.359 55.300 0.093 0.000 0.972 946 M CB 0.127 32.784 32.600 0.095 0.000 1.400 946 M HN 0.106 nan 8.290 nan 0.000 0.508 947 R N -0.953 119.584 120.500 0.062 0.000 2.532 947 R HA 0.620 4.960 4.340 -0.000 0.000 0.272 947 R C 0.717 177.041 176.300 0.039 0.000 1.032 947 R CA 0.398 56.525 56.100 0.045 0.000 1.089 947 R CB 0.216 30.533 30.300 0.027 0.000 1.098 947 R HN 0.255 nan 8.270 nan 0.000 0.526 948 G N 1.037 109.851 108.800 0.024 0.000 2.273 948 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.280 948 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.280 948 G C -0.460 174.444 174.900 0.006 0.000 1.047 948 G CA 0.743 45.850 45.100 0.013 0.000 0.869 948 G HN 0.903 nan 8.290 nan 0.000 0.502 949 Q N -2.305 117.508 119.800 0.021 0.000 2.430 949 Q HA 0.680 5.020 4.340 -0.000 0.000 0.253 949 Q C -0.915 175.090 176.000 0.008 0.000 0.945 949 Q CA -0.463 55.337 55.803 -0.005 0.000 0.964 949 Q CB 1.150 29.927 28.738 0.065 0.000 1.460 949 Q HN 1.571 nan 8.270 nan 0.000 0.428 950 A N 2.697 125.481 122.820 -0.061 0.000 2.414 950 A HA 0.831 5.151 4.320 -0.000 0.000 0.306 950 A C -1.534 175.964 177.584 -0.143 0.000 1.054 950 A CA -0.648 51.376 52.037 -0.021 0.000 0.724 950 A CB 1.069 20.088 19.000 0.031 0.000 1.267 950 A HN 0.537 nan 8.150 nan 0.000 0.418 951 F N 1.138 121.097 119.950 0.015 0.000 2.404 951 F HA 0.507 5.034 4.527 -0.000 0.000 0.345 951 F C 0.235 175.957 175.800 -0.131 0.000 1.110 951 F CA -0.334 57.650 58.000 -0.027 0.000 1.130 951 F CB 1.863 40.843 39.000 -0.032 0.000 1.129 951 F HN 0.212 nan 8.300 nan 0.000 0.500 952 V N 5.414 125.275 119.914 -0.090 0.000 2.376 952 V HA 0.415 4.535 4.120 -0.000 0.000 0.287 952 V C -0.114 175.744 176.094 -0.393 0.000 1.015 952 V CA -0.736 61.360 62.300 -0.340 0.000 0.834 952 V CB 1.099 32.523 31.823 -0.665 0.000 1.001 952 V HN 0.556 nan 8.190 nan 0.000 0.428 953 I N 1.892 122.264 120.570 -0.330 0.000 2.378 953 I HA 0.669 4.839 4.170 -0.000 0.000 0.291 953 I C -0.675 175.280 176.117 -0.268 0.000 0.992 953 I CA -0.354 60.828 61.300 -0.197 0.000 1.154 953 I CB 1.210 39.188 38.000 -0.036 0.000 1.315 953 I HN 0.282 nan 8.210 nan 0.000 0.448 954 F N 3.160 123.182 119.950 0.121 0.000 2.403 954 F HA 0.605 5.131 4.527 -0.000 0.000 0.326 954 F C 1.716 177.628 175.800 0.187 0.000 1.099 954 F CA -0.439 57.639 58.000 0.131 0.000 1.036 954 F CB 0.588 39.650 39.000 0.103 0.000 1.336 954 F HN 0.607 nan 8.300 nan 0.000 0.497 955 K N -0.099 120.529 120.400 0.380 0.000 2.116 955 K HA 0.343 4.663 4.320 -0.000 0.000 0.203 955 K C 0.556 177.363 176.600 0.345 0.000 1.052 955 K CA 1.550 58.005 56.287 0.280 0.000 0.952 955 K CB -1.083 31.530 32.500 0.189 0.000 0.729 955 K HN 0.712 nan 8.250 nan 0.000 0.446 956 E N 0.467 120.816 120.200 0.248 0.000 2.218 956 E HA 0.537 4.886 4.350 -0.000 0.000 0.263 956 E C 1.002 177.532 176.600 -0.117 0.000 0.879 956 E CA -0.089 56.355 56.400 0.072 0.000 0.762 956 E CB 0.911 30.639 29.700 0.046 0.000 1.166 956 E HN 0.646 nan 8.360 nan 0.000 0.415 957 V N 0.669 120.298 119.914 -0.474 0.000 2.357 957 V HA -0.358 3.762 4.120 -0.000 0.000 0.257 957 V C 2.553 178.540 176.094 -0.178 0.000 1.082 957 V CA 3.009 65.061 62.300 -0.412 0.000 1.078 957 V CB -1.541 30.005 31.823 -0.461 0.000 0.663 957 V HN 1.138 nan 8.190 nan 0.000 0.455 958 S N 1.600 117.217 115.700 -0.137 0.000 2.392 958 S HA -0.348 4.122 4.470 -0.000 0.000 0.225 958 S C 2.013 176.530 174.600 -0.138 0.000 1.041 958 S CA 2.457 60.601 58.200 -0.092 0.000 1.100 958 S CB -1.436 61.728 63.200 -0.060 0.000 1.029 958 S HN 0.700 nan 8.310 nan 0.000 0.424 959 S N 2.897 118.486 115.700 -0.184 0.000 2.414 959 S HA -0.241 4.229 4.470 -0.000 0.000 0.241 959 S C 2.270 176.487 174.600 -0.639 0.000 1.079 959 S CA 1.681 59.684 58.200 -0.329 0.000 1.087 959 S CB -1.418 61.539 63.200 -0.405 0.000 0.927 959 S HN 0.925 nan 8.310 nan 0.000 0.456 960 A N 1.575 124.010 122.820 -0.642 0.000 1.851 960 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 960 A C 2.541 180.006 177.584 -0.199 0.000 1.195 960 A CA 2.690 54.473 52.037 -0.423 0.000 0.622 960 A CB -1.787 17.273 19.000 0.099 0.000 0.831 960 A HN 0.689 nan 8.150 nan 0.000 0.444 961 T N -1.026 113.500 114.554 -0.047 0.000 2.720 961 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 961 T C 1.660 176.298 174.700 -0.104 0.000 1.037 961 T CA 1.698 63.795 62.100 -0.005 0.000 1.144 961 T CB -0.873 68.053 68.868 0.098 0.000 0.864 961 T HN 0.487 nan 8.240 nan 0.000 0.444 962 N N 2.752 121.392 118.700 -0.101 0.000 2.061 962 N HA -0.094 4.646 4.740 -0.000 0.000 0.193 962 N C 2.359 177.773 175.510 -0.160 0.000 1.030 962 N CA 1.720 54.759 53.050 -0.017 0.000 0.856 962 N CB -1.075 37.486 38.487 0.124 0.000 1.023 962 N HN 0.661 nan 8.380 nan 0.000 0.424 963 A N 2.305 124.737 122.820 -0.647 0.000 1.842 963 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 963 A C 2.233 179.560 177.584 -0.427 0.000 1.206 963 A CA 1.267 52.562 52.037 -1.235 0.000 0.630 963 A CB -1.159 17.340 19.000 -0.835 0.000 0.839 963 A HN 0.225 nan 8.150 nan 0.000 0.447 964 L N -1.588 119.480 121.223 -0.258 0.000 2.238 964 L HA -0.397 3.942 4.340 -0.000 0.000 0.250 964 L C 2.780 179.575 176.870 -0.125 0.000 1.098 964 L CA 2.094 56.821 54.840 -0.189 0.000 0.839 964 L CB -0.654 41.238 42.059 -0.279 0.000 0.951 964 L HN 0.442 nan 8.230 nan 0.000 0.432 965 R N -0.498 119.936 120.500 -0.109 0.000 2.224 965 R HA -0.286 4.054 4.340 -0.000 0.000 0.255 965 R C 2.381 178.675 176.300 -0.009 0.000 1.130 965 R CA 2.280 58.350 56.100 -0.050 0.000 0.957 965 R CB -1.251 29.032 30.300 -0.029 0.000 0.907 965 R HN 0.558 nan 8.270 nan 0.000 0.446 966 S N -0.061 115.645 115.700 0.010 0.000 2.354 966 S HA -0.092 4.378 4.470 -0.000 0.000 0.219 966 S C 1.720 176.337 174.600 0.028 0.000 1.035 966 S CA 1.287 59.530 58.200 0.071 0.000 1.037 966 S CB 0.024 63.382 63.200 0.264 0.000 0.956 966 S HN 0.181 nan 8.310 nan 0.000 0.428 967 M N 1.557 121.135 119.600 -0.036 0.000 2.628 967 M HA 0.246 4.726 4.480 -0.000 0.000 0.232 967 M C 0.497 176.836 176.300 0.065 0.000 1.128 967 M CA 0.297 55.554 55.300 -0.073 0.000 1.040 967 M CB -1.105 31.377 32.600 -0.197 0.000 1.608 967 M HN 0.398 nan 8.290 nan 0.000 0.507 968 Q N -0.346 119.484 119.800 0.050 0.000 2.394 968 Q HA 0.340 4.679 4.340 -0.000 0.000 0.248 968 Q C 1.273 177.333 176.000 0.100 0.000 0.992 968 Q CA 0.720 56.554 55.803 0.051 0.000 0.888 968 Q CB 0.511 29.249 28.738 -0.001 0.000 1.257 968 Q HN 0.616 nan 8.270 nan 0.000 0.462 969 G N 1.683 110.533 108.800 0.083 0.000 2.270 969 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.268 969 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.268 969 G C -0.003 174.968 174.900 0.117 0.000 0.982 969 G CA 0.345 45.492 45.100 0.078 0.000 0.628 969 G HN 0.615 nan 8.290 nan 0.000 0.544 970 F N 4.357 124.319 119.950 0.019 0.000 2.590 970 F HA 0.383 4.910 4.527 0.000 0.000 0.389 970 F C -1.160 174.688 175.800 0.080 0.000 1.049 970 F CA -1.285 56.734 58.000 0.031 0.000 1.199 970 F CB 0.670 39.670 39.000 -0.000 0.000 1.058 970 F HN 0.017 nan 8.300 nan 0.000 0.556 971 P HA 0.021 nan 4.420 nan 0.000 0.273 971 P C -0.927 176.340 177.300 -0.055 0.000 1.428 971 P CA 0.098 63.090 63.100 -0.179 0.000 0.995 971 P CB -0.061 31.493 31.700 -0.243 0.000 1.286 972 F N 4.743 124.726 119.950 0.056 0.000 2.408 972 F HA 0.273 4.800 4.527 0.000 0.000 0.344 972 F C 0.542 176.480 175.800 0.230 0.000 1.112 972 F CA -0.888 57.235 58.000 0.206 0.000 1.096 972 F CB 0.221 39.424 39.000 0.339 0.000 1.129 972 F HN 0.240 nan 8.300 nan 0.000 0.486 973 Y N 4.902 125.031 120.300 -0.284 0.000 3.396 973 Y HA -0.337 4.213 4.550 -0.001 0.000 0.214 973 Y C 0.873 176.706 175.900 -0.111 0.000 1.203 973 Y CA 1.255 59.202 58.100 -0.255 0.000 1.401 973 Y CB -1.497 36.757 38.460 -0.345 0.000 1.409 973 Y HN 0.756 nan 8.280 nan 0.000 0.594 974 D N -3.842 116.566 120.400 0.013 0.000 3.090 974 D HA -0.187 4.453 4.640 -0.000 0.000 0.215 974 D C 0.249 176.566 176.300 0.029 0.000 1.140 974 D CA 1.317 55.319 54.000 0.003 0.000 0.937 974 D CB -1.347 39.454 40.800 0.003 0.000 1.108 974 D HN 0.705 nan 8.370 nan 0.000 0.420 975 K N 0.515 120.956 120.400 0.068 0.000 2.668 975 K HA 0.492 4.811 4.320 -0.000 0.000 0.246 975 K C -2.887 173.776 176.600 0.105 0.000 0.976 975 K CA -1.308 55.022 56.287 0.072 0.000 0.902 975 K CB 1.640 34.186 32.500 0.077 0.000 1.172 975 K HN -0.116 nan 8.250 nan 0.000 0.452 976 P HA 0.024 nan 4.420 nan 0.000 0.262 976 P C -0.242 177.120 177.300 0.104 0.000 1.182 976 P CA 0.107 63.251 63.100 0.073 0.000 0.761 976 P CB 0.326 32.043 31.700 0.027 0.000 0.795 977 M N 3.112 122.805 119.600 0.155 0.000 2.238 977 M HA 0.164 4.644 4.480 -0.000 0.000 0.347 977 M C 1.189 177.516 176.300 0.044 0.000 1.173 977 M CA 0.455 55.829 55.300 0.123 0.000 1.147 977 M CB 0.567 33.269 32.600 0.169 0.000 1.547 977 M HN 0.321 nan 8.290 nan 0.000 0.455 978 R N 3.369 123.855 120.500 -0.023 0.000 3.135 978 R HA 0.398 4.738 4.340 -0.000 0.000 0.343 978 R C -0.797 175.422 176.300 -0.135 0.000 1.227 978 R CA -0.273 55.785 56.100 -0.071 0.000 1.227 978 R CB -0.147 30.099 30.300 -0.091 0.000 1.436 978 R HN 0.682 nan 8.270 nan 0.000 0.595 979 I N 2.667 123.176 120.570 -0.102 0.000 2.775 979 I HA -0.076 4.094 4.170 -0.000 0.000 0.290 979 I C 0.215 176.236 176.117 -0.160 0.000 1.203 979 I CA 0.665 61.880 61.300 -0.141 0.000 1.433 979 I CB 0.443 38.395 38.000 -0.079 0.000 1.354 979 I HN 0.463 nan 8.210 nan 0.000 0.579 980 Q N 4.718 124.417 119.800 -0.168 0.000 2.472 980 Q HA 0.410 4.750 4.340 -0.000 0.000 0.281 980 Q C -1.307 174.683 176.000 -0.017 0.000 0.997 980 Q CA -1.049 54.672 55.803 -0.137 0.000 0.828 980 Q CB 1.094 29.785 28.738 -0.077 0.000 1.443 980 Q HN 0.463 nan 8.270 nan 0.000 0.390 981 Y N 0.661 120.989 120.300 0.047 0.000 2.914 981 Y HA 0.064 4.614 4.550 -0.000 0.000 0.348 981 Y C 0.964 176.950 175.900 0.142 0.000 1.278 981 Y CA 0.393 58.540 58.100 0.078 0.000 1.491 981 Y CB 0.441 38.938 38.460 0.061 0.000 1.334 981 Y HN 0.763 nan 8.280 nan 0.000 0.650 982 A N 2.582 125.622 122.820 0.367 0.000 2.246 982 A HA 0.300 4.620 4.320 -0.000 0.000 0.291 982 A C 0.832 178.536 177.584 0.200 0.000 1.103 982 A CA -0.671 51.548 52.037 0.303 0.000 0.844 982 A CB 0.803 19.984 19.000 0.300 0.000 1.136 982 A HN 0.746 nan 8.150 nan 0.000 0.500 983 K N -0.345 120.138 120.400 0.140 0.000 2.108 983 K HA 0.129 4.449 4.320 -0.000 0.000 0.204 983 K C 0.795 177.416 176.600 0.035 0.000 1.036 983 K CA 1.350 57.682 56.287 0.076 0.000 0.965 983 K CB -0.538 31.989 32.500 0.045 0.000 0.804 983 K HN 0.746 nan 8.250 nan 0.000 0.454 984 T N 1.399 115.957 114.554 0.006 0.000 2.893 984 T HA 0.281 4.631 4.350 -0.000 0.000 0.279 984 T C -0.785 173.902 174.700 -0.021 0.000 0.991 984 T CA -0.646 61.439 62.100 -0.024 0.000 0.950 984 T CB 0.929 69.761 68.868 -0.061 0.000 1.223 984 T HN -0.058 nan 8.240 nan 0.000 0.585 985 D N 1.000 121.376 120.400 -0.040 0.000 2.217 985 D HA 0.445 5.085 4.640 -0.000 0.000 0.243 985 D C -0.228 176.019 176.300 -0.088 0.000 1.054 985 D CA -0.238 53.739 54.000 -0.039 0.000 0.838 985 D CB 1.042 41.819 40.800 -0.039 0.000 1.162 985 D HN 0.258 nan 8.370 nan 0.000 0.472 986 S N 1.375 117.017 115.700 -0.098 0.000 2.558 986 S HA -0.059 4.411 4.470 -0.000 0.000 0.287 986 S C 1.063 175.591 174.600 -0.119 0.000 1.321 986 S CA -0.373 57.743 58.200 -0.140 0.000 1.048 986 S CB 0.581 63.708 63.200 -0.121 0.000 0.844 986 S HN 0.375 nan 8.310 nan 0.000 0.512 987 D N 1.794 122.122 120.400 -0.120 0.000 2.127 987 D HA -0.152 4.488 4.640 -0.000 0.000 0.190 987 D C 2.008 178.254 176.300 -0.090 0.000 1.000 987 D CA 1.165 55.107 54.000 -0.096 0.000 0.839 987 D CB -0.220 40.527 40.800 -0.087 0.000 0.955 987 D HN 0.441 nan 8.370 nan 0.000 0.446 988 I N 1.132 121.650 120.570 -0.087 0.000 2.358 988 I HA -0.269 3.901 4.170 -0.000 0.000 0.257 988 I C 2.144 178.200 176.117 -0.102 0.000 1.123 988 I CA 1.020 62.272 61.300 -0.080 0.000 1.393 988 I CB -0.744 37.213 38.000 -0.071 0.000 1.073 988 I HN 0.102 nan 8.210 nan 0.000 0.437 989 I N 0.548 121.041 120.570 -0.129 0.000 2.628 989 I HA 0.015 4.185 4.170 -0.000 0.000 0.255 989 I C 2.354 178.393 176.117 -0.129 0.000 1.119 989 I CA 0.912 62.103 61.300 -0.182 0.000 1.448 989 I CB -1.381 36.476 38.000 -0.239 0.000 1.133 989 I HN 0.079 nan 8.210 nan 0.000 0.438 990 A N 1.216 123.978 122.820 -0.097 0.000 2.236 990 A HA -0.003 4.317 4.320 -0.000 0.000 0.214 990 A C 0.802 178.350 177.584 -0.061 0.000 1.287 990 A CA 0.712 52.706 52.037 -0.071 0.000 0.909 990 A CB -0.561 18.401 19.000 -0.064 0.000 0.839 990 A HN 0.160 nan 8.150 nan 0.000 0.486 991 K N 0.000 120.360 120.400 -0.066 0.000 2.780 991 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 991 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 991 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 991 K HN 0.000 nan 8.250 nan 0.000 0.543