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 3h8m_1_B DATA FIRST_RESID 912 DATA SEQUENCE ENLYFQGTPD FTTFCSVGEW LQAIKMERYK DNFTAAGYNS LESVARMTIE DATA SEQUENCE DVMSLGITLV GHQKKIMSSI QTMRAQMLH 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 912 E HA 0.000 nan 4.350 nan 0.000 0.291 912 E C 0.000 176.656 176.600 0.094 0.000 1.382 912 E CA 0.000 56.477 56.400 0.129 0.000 0.976 912 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 913 N N -0.296 118.456 118.700 0.087 0.000 3.449 913 N HA 0.461 5.199 4.740 -0.004 0.000 0.312 913 N C 0.027 175.537 175.510 -0.000 0.000 1.582 913 N CA -0.672 52.406 53.050 0.046 0.000 0.850 913 N CB -0.084 38.452 38.487 0.082 0.000 1.822 913 N HN 0.476 nan 8.380 nan 0.000 0.577 914 L N -0.673 120.501 121.223 -0.082 0.000 2.265 914 L HA 0.102 4.440 4.340 -0.004 0.000 0.215 914 L C 1.359 178.183 176.870 -0.077 0.000 1.117 914 L CA 1.520 56.280 54.840 -0.134 0.000 0.782 914 L CB -0.897 41.020 42.059 -0.237 0.000 0.914 914 L HN 0.509 nan 8.230 nan 0.000 0.441 915 Y N -1.983 118.347 120.300 0.050 0.000 2.201 915 Y HA 0.029 4.580 4.550 0.000 0.000 0.292 915 Y C 0.901 176.883 175.900 0.137 0.000 1.119 915 Y CA -0.027 58.119 58.100 0.077 0.000 1.127 915 Y CB -0.174 38.335 38.460 0.082 0.000 1.019 915 Y HN 0.023 nan 8.280 nan 0.000 0.514 916 F N 0.773 120.819 119.950 0.160 0.000 2.382 916 F HA 0.474 4.998 4.527 -0.005 0.000 0.361 916 F C 0.847 176.669 175.800 0.036 0.000 1.109 916 F CA -1.007 57.035 58.000 0.069 0.000 1.031 916 F CB 0.562 39.593 39.000 0.052 0.000 1.234 916 F HN 0.036 nan 8.300 nan 0.000 0.445 917 Q N 3.651 123.214 119.800 -0.396 0.000 2.291 917 Q HA 0.306 4.644 4.340 -0.004 0.000 0.205 917 Q C 1.552 177.224 176.000 -0.546 0.000 0.970 917 Q CA 1.478 57.066 55.803 -0.359 0.000 0.876 917 Q CB -0.487 28.124 28.738 -0.211 0.000 0.935 917 Q HN 1.473 nan 8.270 nan 0.000 0.455 918 G N -2.028 106.098 108.800 -1.122 0.000 3.382 918 G HA2 0.008 3.966 3.960 -0.004 0.000 0.214 918 G HA3 0.008 3.966 3.960 -0.004 0.000 0.214 918 G C 0.589 175.112 174.900 -0.628 0.000 1.025 918 G CA 0.682 45.274 45.100 -0.846 0.000 0.869 918 G HN 1.245 nan 8.290 nan 0.000 0.458 919 T N 1.332 115.598 114.554 -0.480 0.000 2.848 919 T HA 0.738 5.086 4.350 -0.004 0.000 0.285 919 T C -2.913 171.826 174.700 0.066 0.000 0.995 919 T CA -1.372 60.685 62.100 -0.071 0.000 0.970 919 T CB 2.914 71.750 68.868 -0.054 0.000 0.976 919 T HN 0.116 nan 8.240 nan 0.000 0.441 920 P HA 0.333 nan 4.420 nan 0.000 0.274 920 P C -0.838 176.196 177.300 -0.444 0.000 1.246 920 P CA -0.361 62.645 63.100 -0.156 0.000 0.795 920 P CB 0.429 31.883 31.700 -0.410 0.000 1.006 921 D N 0.618 120.817 120.400 -0.336 0.000 2.393 921 D HA 0.115 4.753 4.640 -0.004 0.000 0.232 921 D C 0.015 176.079 176.300 -0.393 0.000 1.192 921 D CA -0.254 53.569 54.000 -0.295 0.000 0.882 921 D CB -0.432 40.254 40.800 -0.191 0.000 1.038 921 D HN 0.215 nan 8.370 nan 0.000 0.499 922 F N 1.138 121.033 119.950 -0.091 0.000 2.811 922 F HA -0.032 4.493 4.527 -0.003 0.000 0.301 922 F C 2.423 178.113 175.800 -0.183 0.000 1.151 922 F CA 0.278 58.232 58.000 -0.076 0.000 1.412 922 F CB 0.375 39.469 39.000 0.157 0.000 1.113 922 F HN 0.362 nan 8.300 nan 0.000 0.579 923 T N -4.053 110.465 114.554 -0.059 0.000 3.100 923 T HA -0.078 4.270 4.350 -0.004 0.000 0.253 923 T C 1.715 176.345 174.700 -0.117 0.000 1.118 923 T CA 1.013 63.082 62.100 -0.052 0.000 1.058 923 T CB -0.609 68.237 68.868 -0.037 0.000 0.953 923 T HN 0.254 nan 8.240 nan 0.000 0.515 924 T N -1.052 113.325 114.554 -0.294 0.000 3.100 924 T HA 0.307 4.655 4.350 -0.004 0.000 0.253 924 T C 0.072 174.662 174.700 -0.183 0.000 1.118 924 T CA -0.583 61.356 62.100 -0.268 0.000 1.058 924 T CB -0.668 67.992 68.868 -0.347 0.000 0.953 924 T HN 0.236 nan 8.240 nan 0.000 0.515 925 F N 0.883 120.889 119.950 0.094 0.000 2.412 925 F HA 0.400 4.924 4.527 -0.004 0.000 0.348 925 F C 1.459 177.294 175.800 0.059 0.000 1.102 925 F CA -2.092 55.966 58.000 0.098 0.000 1.196 925 F CB 0.485 39.580 39.000 0.159 0.000 1.144 925 F HN 0.089 nan 8.300 nan 0.000 0.541 926 C N 0.624 120.078 119.300 0.257 0.000 2.696 926 C HA 0.262 4.720 4.460 -0.004 0.000 0.264 926 C C 0.703 175.764 174.990 0.118 0.000 1.288 926 C CA 0.419 59.522 59.018 0.142 0.000 1.717 926 C CB -1.708 26.094 27.740 0.103 0.000 1.893 926 C HN 0.806 nan 8.230 nan 0.000 0.577 927 S N -1.897 113.886 115.700 0.138 0.000 2.587 927 S HA 0.404 4.872 4.470 -0.004 0.000 0.269 927 S C 0.158 174.809 174.600 0.085 0.000 1.154 927 S CA -0.406 57.847 58.200 0.089 0.000 0.824 927 S CB 0.912 64.151 63.200 0.065 0.000 1.118 927 S HN -0.159 nan 8.310 nan 0.000 0.462 928 V N 1.879 121.834 119.914 0.068 0.000 2.332 928 V HA -0.028 4.089 4.120 -0.004 0.000 0.248 928 V C 2.781 178.895 176.094 0.035 0.000 1.055 928 V CA 2.630 64.983 62.300 0.087 0.000 1.038 928 V CB -1.573 30.291 31.823 0.069 0.000 0.651 928 V HN 1.066 nan 8.190 nan 0.000 0.450 929 G N -0.489 108.308 108.800 -0.004 0.000 2.446 929 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.217 929 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.217 929 G C 1.472 176.303 174.900 -0.115 0.000 1.168 929 G CA 0.957 46.021 45.100 -0.060 0.000 0.771 929 G HN 0.571 nan 8.290 nan 0.000 0.551 930 E N -0.759 119.398 120.200 -0.072 0.000 2.110 930 E HA -0.150 4.198 4.350 -0.004 0.000 0.193 930 E C 2.037 178.370 176.600 -0.444 0.000 0.988 930 E CA 0.942 57.271 56.400 -0.119 0.000 0.804 930 E CB -0.224 29.520 29.700 0.073 0.000 0.745 930 E HN 0.660 nan 8.360 nan 0.000 0.458 931 W N 1.562 122.423 121.300 -0.732 0.000 2.355 931 W HA -0.157 4.500 4.660 -0.004 0.000 0.309 931 W C 1.647 177.776 176.519 -0.649 0.000 1.206 931 W CA 1.210 57.903 57.345 -1.087 0.000 1.284 931 W CB -0.456 28.580 29.460 -0.708 0.000 1.145 931 W HN -0.060 nan 8.180 nan 0.000 0.502 932 L N 0.879 121.615 121.223 -0.811 0.000 2.046 932 L HA -0.283 4.055 4.340 -0.004 0.000 0.208 932 L C 2.964 179.479 176.870 -0.591 0.000 1.077 932 L CA 2.189 56.468 54.840 -0.934 0.000 0.747 932 L CB -1.203 40.480 42.059 -0.626 0.000 0.896 932 L HN 0.257 nan 8.230 nan 0.000 0.432 933 Q N 0.360 119.919 119.800 -0.401 0.000 2.124 933 Q HA -0.218 4.120 4.340 -0.004 0.000 0.202 933 Q C 2.158 178.009 176.000 -0.248 0.000 0.977 933 Q CA 1.706 57.347 55.803 -0.269 0.000 0.850 933 Q CB -0.364 28.270 28.738 -0.174 0.000 0.901 933 Q HN 0.414 nan 8.270 nan 0.000 0.429 934 A N 2.034 124.674 122.820 -0.300 0.000 1.972 934 A HA -0.081 4.236 4.320 -0.004 0.000 0.219 934 A C 2.012 179.526 177.584 -0.117 0.000 1.169 934 A CA 1.370 53.323 52.037 -0.141 0.000 0.635 934 A CB -0.650 18.304 19.000 -0.076 0.000 0.810 934 A HN 0.701 nan 8.150 nan 0.000 0.446 935 I N -5.569 114.842 120.570 -0.265 0.000 3.889 935 I HA 0.295 4.463 4.170 -0.004 0.000 0.332 935 I C -0.001 175.972 176.117 -0.241 0.000 1.493 935 I CA -0.279 60.894 61.300 -0.212 0.000 1.158 935 I CB -0.014 37.831 38.000 -0.258 0.000 1.117 935 I HN 0.085 nan 8.210 nan 0.000 0.411 936 K N 0.904 121.164 120.400 -0.234 0.000 3.069 936 K HA -0.150 4.168 4.320 -0.004 0.000 0.267 936 K C 0.349 176.793 176.600 -0.260 0.000 1.082 936 K CA 0.673 56.833 56.287 -0.212 0.000 0.782 936 K CB -1.161 31.244 32.500 -0.159 0.000 1.230 936 K HN 0.473 nan 8.250 nan 0.000 0.488 937 M N 0.227 119.638 119.600 -0.315 0.000 2.484 937 M HA -0.005 4.473 4.480 -0.004 0.000 0.307 937 M C 1.645 177.807 176.300 -0.231 0.000 1.149 937 M CA 0.443 55.591 55.300 -0.253 0.000 0.972 937 M CB 0.265 32.720 32.600 -0.243 0.000 1.400 937 M HN 0.210 nan 8.290 nan 0.000 0.508 938 E N 1.555 121.602 120.200 -0.255 0.000 2.331 938 E HA -0.226 4.122 4.350 -0.004 0.000 0.199 938 E C 1.498 177.994 176.600 -0.174 0.000 1.008 938 E CA 1.087 57.367 56.400 -0.202 0.000 0.843 938 E CB -0.582 29.014 29.700 -0.174 0.000 0.761 938 E HN 0.683 nan 8.360 nan 0.000 0.507 939 R N 0.080 120.411 120.500 -0.282 0.000 2.241 939 R HA -0.124 4.214 4.340 -0.004 0.000 0.224 939 R C 0.698 176.775 176.300 -0.372 0.000 1.101 939 R CA 1.177 57.059 56.100 -0.364 0.000 0.995 939 R CB -0.556 29.441 30.300 -0.505 0.000 0.870 939 R HN 0.145 nan 8.270 nan 0.000 0.463 940 Y N 0.389 120.712 120.300 0.040 0.000 2.493 940 Y HA 0.250 4.797 4.550 -0.004 0.000 0.275 940 Y C 1.636 177.683 175.900 0.244 0.000 1.183 940 Y CA -0.523 57.661 58.100 0.140 0.000 1.258 940 Y CB 0.237 38.824 38.460 0.211 0.000 1.108 940 Y HN -0.046 nan 8.280 nan 0.000 0.521 941 K N 1.247 121.773 120.400 0.211 0.000 2.044 941 K HA -0.187 4.131 4.320 -0.004 0.000 0.210 941 K C 1.149 177.889 176.600 0.233 0.000 1.049 941 K CA 2.100 58.496 56.287 0.182 0.000 0.927 941 K CB -0.353 32.180 32.500 0.054 0.000 0.713 941 K HN 0.193 nan 8.250 nan 0.000 0.443 942 D N -0.150 120.349 120.400 0.166 0.000 2.178 942 D HA -0.093 4.544 4.640 -0.004 0.000 0.202 942 D C 1.449 177.843 176.300 0.156 0.000 0.974 942 D CA 0.999 55.081 54.000 0.138 0.000 0.841 942 D CB -0.423 40.429 40.800 0.087 0.000 0.953 942 D HN 0.325 nan 8.370 nan 0.000 0.478 943 N N -0.047 118.764 118.700 0.184 0.000 2.104 943 N HA -0.127 4.611 4.740 -0.004 0.000 0.190 943 N C 1.554 177.092 175.510 0.048 0.000 1.024 943 N CA 0.807 53.913 53.050 0.093 0.000 0.853 943 N CB -0.444 38.081 38.487 0.063 0.000 1.008 943 N HN 0.189 nan 8.380 nan 0.000 0.424 944 F N 0.787 120.838 119.950 0.169 0.000 2.128 944 F HA -0.045 4.480 4.527 -0.004 0.000 0.295 944 F C 2.448 178.384 175.800 0.228 0.000 1.100 944 F CA 0.977 59.120 58.000 0.239 0.000 1.260 944 F CB -0.810 38.319 39.000 0.216 0.000 1.009 944 F HN -0.038 nan 8.300 nan 0.000 0.476 945 T N 0.073 114.822 114.554 0.324 0.000 2.622 945 T HA -0.268 4.080 4.350 -0.004 0.000 0.266 945 T C 2.262 177.032 174.700 0.117 0.000 1.047 945 T CA 1.566 63.780 62.100 0.189 0.000 1.159 945 T CB -0.848 68.104 68.868 0.140 0.000 0.863 945 T HN 0.291 nan 8.240 nan 0.000 0.422 946 A N 1.196 124.074 122.820 0.098 0.000 2.024 946 A HA 0.140 4.458 4.320 -0.004 0.000 0.220 946 A C 2.373 179.973 177.584 0.027 0.000 1.164 946 A CA 1.765 53.833 52.037 0.051 0.000 0.643 946 A CB -0.764 18.263 19.000 0.045 0.000 0.806 946 A HN 0.544 nan 8.150 nan 0.000 0.451 947 A N -2.341 120.507 122.820 0.047 0.000 2.275 947 A HA 0.442 4.759 4.320 -0.004 0.000 0.212 947 A C 1.712 179.188 177.584 -0.180 0.000 1.201 947 A CA 1.103 53.133 52.037 -0.010 0.000 0.843 947 A CB -0.637 18.424 19.000 0.101 0.000 0.873 947 A HN 1.846 nan 8.150 nan 0.000 0.492 948 G N -2.060 106.678 108.800 -0.103 0.000 2.157 948 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.239 948 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.239 948 G C -0.103 174.674 174.900 -0.205 0.000 0.982 948 G CA 0.147 45.145 45.100 -0.170 0.000 0.650 948 G HN 0.410 nan 8.290 nan 0.000 0.527 949 Y N 1.330 121.698 120.300 0.112 0.000 2.594 949 Y HA 0.425 4.973 4.550 -0.004 0.000 0.344 949 Y C 1.275 177.261 175.900 0.144 0.000 1.185 949 Y CA -0.068 58.126 58.100 0.156 0.000 1.565 949 Y CB 0.036 38.683 38.460 0.311 0.000 1.415 949 Y HN 0.236 nan 8.280 nan 0.000 0.488 950 N N 0.207 119.008 118.700 0.169 0.000 2.203 950 N HA 0.054 4.792 4.740 -0.004 0.000 0.207 950 N C -0.503 175.063 175.510 0.094 0.000 1.130 950 N CA -0.110 53.012 53.050 0.120 0.000 0.861 950 N CB 0.607 39.136 38.487 0.071 0.000 1.005 950 N HN 0.387 nan 8.380 nan 0.000 0.507 951 S N -1.364 114.396 115.700 0.101 0.000 2.564 951 S HA 0.391 4.858 4.470 -0.004 0.000 0.274 951 S C 0.420 175.037 174.600 0.029 0.000 1.124 951 S CA -0.826 57.409 58.200 0.058 0.000 0.869 951 S CB 1.233 64.459 63.200 0.042 0.000 1.105 951 S HN -0.019 nan 8.310 nan 0.000 0.472 952 L N 1.102 122.310 121.223 -0.024 0.000 2.291 952 L HA -0.024 4.314 4.340 -0.004 0.000 0.214 952 L C 2.856 179.654 176.870 -0.121 0.000 1.120 952 L CA 1.263 56.026 54.840 -0.128 0.000 0.799 952 L CB -0.687 41.299 42.059 -0.122 0.000 0.925 952 L HN 0.918 nan 8.230 nan 0.000 0.446 953 E N -1.613 118.559 120.200 -0.047 0.000 2.072 953 E HA -0.161 4.187 4.350 -0.004 0.000 0.191 953 E C 2.159 178.755 176.600 -0.006 0.000 0.985 953 E CA 1.146 57.526 56.400 -0.033 0.000 0.801 953 E CB -0.960 28.735 29.700 -0.009 0.000 0.750 953 E HN 0.509 nan 8.360 nan 0.000 0.452 954 S N 0.457 116.187 115.700 0.050 0.000 2.359 954 S HA -0.144 4.324 4.470 -0.004 0.000 0.224 954 S C 2.197 176.886 174.600 0.149 0.000 1.035 954 S CA 1.372 59.666 58.200 0.156 0.000 1.018 954 S CB -0.497 62.864 63.200 0.268 0.000 0.876 954 S HN 0.361 nan 8.310 nan 0.000 0.448 955 V N 2.122 122.043 119.914 0.011 0.000 2.295 955 V HA -0.214 3.904 4.120 -0.004 0.000 0.246 955 V C 2.656 178.595 176.094 -0.258 0.000 1.049 955 V CA 1.693 63.866 62.300 -0.212 0.000 1.024 955 V CB -1.291 30.242 31.823 -0.484 0.000 0.648 955 V HN 0.549 nan 8.190 nan 0.000 0.447 956 A N -0.070 122.598 122.820 -0.254 0.000 2.032 956 A HA -0.243 4.075 4.320 -0.004 0.000 0.221 956 A C 2.228 179.736 177.584 -0.127 0.000 1.165 956 A CA 1.800 53.705 52.037 -0.221 0.000 0.645 956 A CB -0.504 18.386 19.000 -0.184 0.000 0.807 956 A HN 0.584 nan 8.150 nan 0.000 0.453 957 R N -1.329 119.132 120.500 -0.064 0.000 2.334 957 R HA 0.284 4.621 4.340 -0.004 0.000 0.220 957 R C -0.116 176.188 176.300 0.006 0.000 0.917 957 R CA -0.226 55.868 56.100 -0.009 0.000 1.073 957 R CB -0.049 30.268 30.300 0.029 0.000 1.056 957 R HN 0.503 nan 8.270 nan 0.000 0.506 958 M N 0.762 120.339 119.600 -0.038 0.000 2.250 958 M HA 0.098 4.576 4.480 -0.004 0.000 0.344 958 M C 0.708 176.994 176.300 -0.024 0.000 1.150 958 M CA 0.103 55.379 55.300 -0.041 0.000 1.147 958 M CB 1.416 33.925 32.600 -0.153 0.000 1.498 958 M HN 0.011 nan 8.290 nan 0.000 0.461 959 T N -1.488 113.062 114.554 -0.007 0.000 2.937 959 T HA 0.369 4.717 4.350 -0.004 0.000 0.283 959 T C 0.755 175.449 174.700 -0.011 0.000 1.012 959 T CA -0.931 61.169 62.100 -0.001 0.000 0.997 959 T CB 1.075 69.951 68.868 0.012 0.000 1.136 959 T HN 0.599 nan 8.240 nan 0.000 0.551 960 I N 0.823 121.390 120.570 -0.004 0.000 2.335 960 I HA -0.067 4.101 4.170 -0.004 0.000 0.251 960 I C 2.050 178.155 176.117 -0.020 0.000 1.129 960 I CA 1.665 62.959 61.300 -0.010 0.000 1.402 960 I CB -0.752 37.247 38.000 -0.001 0.000 1.069 960 I HN 0.781 nan 8.210 nan 0.000 0.424 961 E N 0.608 120.802 120.200 -0.010 0.000 2.072 961 E HA -0.190 4.157 4.350 -0.004 0.000 0.191 961 E C 1.912 178.504 176.600 -0.014 0.000 0.985 961 E CA 1.508 57.902 56.400 -0.010 0.000 0.801 961 E CB -0.362 29.339 29.700 0.002 0.000 0.750 961 E HN 0.502 nan 8.360 nan 0.000 0.452 962 D N -0.011 120.386 120.400 -0.006 0.000 2.104 962 D HA -0.131 4.506 4.640 -0.004 0.000 0.194 962 D C 2.022 178.273 176.300 -0.081 0.000 0.994 962 D CA 0.913 54.912 54.000 -0.001 0.000 0.830 962 D CB -0.350 40.463 40.800 0.022 0.000 0.959 962 D HN 0.031 nan 8.370 nan 0.000 0.452 963 V N 1.011 120.861 119.914 -0.106 0.000 2.295 963 V HA -0.247 3.870 4.120 -0.004 0.000 0.246 963 V C 2.492 178.495 176.094 -0.152 0.000 1.049 963 V CA 1.486 63.694 62.300 -0.152 0.000 1.024 963 V CB -0.389 31.385 31.823 -0.081 0.000 0.648 963 V HN 0.203 nan 8.190 nan 0.000 0.447 964 M N 0.530 120.073 119.600 -0.094 0.000 2.296 964 M HA -0.101 4.377 4.480 -0.004 0.000 0.265 964 M C 2.189 178.441 176.300 -0.080 0.000 1.064 964 M CA 1.779 57.028 55.300 -0.085 0.000 1.109 964 M CB -0.488 32.081 32.600 -0.052 0.000 1.396 964 M HN 0.518 nan 8.290 nan 0.000 0.430 965 S N 0.385 116.046 115.700 -0.065 0.000 2.603 965 S HA 0.021 4.489 4.470 -0.004 0.000 0.229 965 S C 1.474 176.034 174.600 -0.067 0.000 0.972 965 S CA 0.446 58.619 58.200 -0.046 0.000 0.935 965 S CB -0.641 62.551 63.200 -0.014 0.000 0.769 965 S HN 0.515 nan 8.310 nan 0.000 0.536 966 L N 0.780 121.923 121.223 -0.133 0.000 2.599 966 L HA 0.297 4.634 4.340 -0.004 0.000 0.230 966 L C 1.900 178.687 176.870 -0.139 0.000 1.141 966 L CA 0.392 55.118 54.840 -0.190 0.000 0.877 966 L CB -0.702 41.109 42.059 -0.413 0.000 1.009 966 L HN 0.573 nan 8.230 nan 0.000 0.447 967 G N 0.905 109.643 108.800 -0.104 0.000 2.143 967 G HA2 -0.293 3.664 3.960 -0.004 0.000 0.248 967 G HA3 -0.293 3.664 3.960 -0.004 0.000 0.248 967 G C 0.197 175.049 174.900 -0.080 0.000 0.991 967 G CA -0.217 44.846 45.100 -0.062 0.000 0.689 967 G HN 0.297 nan 8.290 nan 0.000 0.522 968 I N 1.797 122.256 120.570 -0.186 0.000 2.379 968 I HA 0.290 4.458 4.170 -0.004 0.000 0.290 968 I C 1.855 177.885 176.117 -0.145 0.000 1.063 968 I CA 0.664 61.792 61.300 -0.286 0.000 1.351 968 I CB 1.231 38.896 38.000 -0.558 0.000 1.410 968 I HN 0.313 nan 8.210 nan 0.000 0.505 969 T N 3.924 118.434 114.554 -0.073 0.000 3.042 969 T HA 0.247 4.595 4.350 -0.004 0.000 0.245 969 T C 0.693 175.355 174.700 -0.062 0.000 1.029 969 T CA -0.136 61.934 62.100 -0.050 0.000 1.120 969 T CB -0.039 68.815 68.868 -0.023 0.000 0.917 969 T HN 0.269 nan 8.240 nan 0.000 0.467 970 L N 2.928 124.097 121.223 -0.091 0.000 2.534 970 L HA 0.148 4.485 4.340 -0.004 0.000 0.271 970 L C 1.688 178.513 176.870 -0.075 0.000 1.178 970 L CA -0.512 54.236 54.840 -0.155 0.000 0.907 970 L CB 0.819 42.611 42.059 -0.444 0.000 1.164 970 L HN 0.017 nan 8.230 nan 0.000 0.482 971 V N 3.762 123.650 119.914 -0.043 0.000 2.332 971 V HA -0.237 3.881 4.120 -0.004 0.000 0.248 971 V C 2.273 178.391 176.094 0.040 0.000 1.055 971 V CA 2.323 64.622 62.300 -0.003 0.000 1.038 971 V CB -0.845 30.976 31.823 -0.003 0.000 0.651 971 V HN 1.104 nan 8.190 nan 0.000 0.450 972 G N -1.354 107.482 108.800 0.059 0.000 2.442 972 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.219 972 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.219 972 G C 1.355 176.389 174.900 0.223 0.000 1.141 972 G CA 1.021 46.200 45.100 0.132 0.000 0.763 972 G HN 0.638 nan 8.290 nan 0.000 0.554 973 H N -0.137 118.955 119.070 0.036 0.000 2.326 973 H HA -0.036 4.517 4.556 -0.004 0.000 0.301 973 H C 2.905 178.224 175.328 -0.016 0.000 1.081 973 H CA 1.088 57.161 56.048 0.043 0.000 1.334 973 H CB 0.122 29.947 29.762 0.105 0.000 1.385 973 H HN 0.388 nan 8.280 nan 0.000 0.504 974 Q N 1.090 120.944 119.800 0.089 0.000 2.077 974 Q HA -0.177 4.161 4.340 -0.004 0.000 0.206 974 Q C 2.230 178.255 176.000 0.042 0.000 0.989 974 Q CA 1.523 57.335 55.803 0.016 0.000 0.853 974 Q CB 0.015 28.749 28.738 -0.008 0.000 0.907 974 Q HN 0.424 nan 8.270 nan 0.000 0.418 975 K N 0.528 120.963 120.400 0.058 0.000 2.026 975 K HA -0.198 4.119 4.320 -0.004 0.000 0.208 975 K C 2.100 178.743 176.600 0.071 0.000 1.048 975 K CA 1.390 57.713 56.287 0.060 0.000 0.929 975 K CB -0.120 32.416 32.500 0.061 0.000 0.713 975 K HN -0.056 nan 8.250 nan 0.000 0.439 976 K N 1.596 122.041 120.400 0.074 0.000 2.032 976 K HA -0.108 4.209 4.320 -0.004 0.000 0.209 976 K C 1.836 178.478 176.600 0.070 0.000 1.048 976 K CA 1.289 57.614 56.287 0.063 0.000 0.927 976 K CB -0.211 32.303 32.500 0.024 0.000 0.712 976 K HN 0.068 nan 8.250 nan 0.000 0.441 977 I N 0.097 120.706 120.570 0.065 0.000 2.179 977 I HA -0.280 3.888 4.170 -0.004 0.000 0.242 977 I C 2.320 178.533 176.117 0.161 0.000 1.088 977 I CA 0.967 62.341 61.300 0.124 0.000 1.357 977 I CB -0.252 37.829 38.000 0.135 0.000 1.051 977 I HN 0.281 nan 8.210 nan 0.000 0.409 978 M N -0.004 119.656 119.600 0.099 0.000 2.117 978 M HA -0.184 4.294 4.480 -0.004 0.000 0.262 978 M C 2.648 178.993 176.300 0.076 0.000 1.065 978 M CA 1.743 57.087 55.300 0.073 0.000 1.114 978 M CB -1.220 31.409 32.600 0.048 0.000 1.361 978 M HN 0.238 nan 8.290 nan 0.000 0.408 979 S N -0.779 114.976 115.700 0.092 0.000 2.383 979 S HA -0.113 4.354 4.470 -0.004 0.000 0.227 979 S C 2.202 176.888 174.600 0.143 0.000 1.026 979 S CA 1.893 60.159 58.200 0.110 0.000 0.981 979 S CB -0.177 63.093 63.200 0.117 0.000 0.818 979 S HN 0.482 nan 8.310 nan 0.000 0.472 980 S N 0.516 116.307 115.700 0.151 0.000 2.368 980 S HA 0.064 4.532 4.470 -0.004 0.000 0.224 980 S C 1.748 176.310 174.600 -0.063 0.000 1.029 980 S CA 1.207 59.479 58.200 0.120 0.000 0.988 980 S CB -0.504 62.812 63.200 0.195 0.000 0.838 980 S HN 0.621 nan 8.310 nan 0.000 0.462 981 I N 1.258 121.814 120.570 -0.024 0.000 2.226 981 I HA -0.227 3.940 4.170 -0.004 0.000 0.245 981 I C 2.734 178.792 176.117 -0.098 0.000 1.100 981 I CA 1.227 62.437 61.300 -0.151 0.000 1.374 981 I CB -0.370 37.574 38.000 -0.093 0.000 1.057 981 I HN 0.397 nan 8.210 nan 0.000 0.413 982 Q N 0.031 119.825 119.800 -0.009 0.000 2.030 982 Q HA -0.212 4.126 4.340 -0.004 0.000 0.204 982 Q C 2.250 178.268 176.000 0.031 0.000 0.986 982 Q CA 2.363 58.177 55.803 0.017 0.000 0.843 982 Q CB -0.328 28.446 28.738 0.059 0.000 0.904 982 Q HN 0.494 nan 8.270 nan 0.000 0.420 983 T N 1.076 115.700 114.554 0.117 0.000 2.746 983 T HA -0.186 4.162 4.350 -0.004 0.000 0.267 983 T C 1.733 176.548 174.700 0.193 0.000 1.039 983 T CA 1.313 63.543 62.100 0.217 0.000 1.142 983 T CB -0.197 68.954 68.868 0.471 0.000 0.866 983 T HN 0.264 nan 8.240 nan 0.000 0.444 984 M N 0.663 120.325 119.600 0.104 0.000 2.086 984 M HA -0.106 4.372 4.480 -0.004 0.000 0.261 984 M C 2.521 178.757 176.300 -0.108 0.000 1.067 984 M CA 1.534 56.825 55.300 -0.016 0.000 1.116 984 M CB -0.109 32.284 32.600 -0.345 0.000 1.348 984 M HN 0.066 nan 8.290 nan 0.000 0.407 985 R N 0.035 120.427 120.500 -0.179 0.000 2.083 985 R HA -0.175 4.162 4.340 -0.004 0.000 0.237 985 R C 2.017 178.034 176.300 -0.472 0.000 1.137 985 R CA 1.824 57.750 56.100 -0.290 0.000 0.951 985 R CB -0.437 29.697 30.300 -0.276 0.000 0.851 985 R HN 0.487 nan 8.270 nan 0.000 0.434 986 A N 0.772 123.372 122.820 -0.368 0.000 1.883 986 A HA -0.223 4.094 4.320 -0.004 0.000 0.217 986 A C 2.076 179.591 177.584 -0.114 0.000 1.186 986 A CA 1.612 53.477 52.037 -0.287 0.000 0.624 986 A CB -0.538 18.466 19.000 0.007 0.000 0.822 986 A HN 0.526 nan 8.150 nan 0.000 0.444 987 Q N -1.368 118.405 119.800 -0.045 0.000 2.167 987 Q HA -0.022 4.315 4.340 -0.004 0.000 0.202 987 Q C 2.067 178.056 176.000 -0.019 0.000 0.970 987 Q CA 1.546 57.349 55.803 -0.002 0.000 0.855 987 Q CB -0.146 28.619 28.738 0.044 0.000 0.911 987 Q HN 0.738 nan 8.270 nan 0.000 0.438 988 M N -1.166 118.402 119.600 -0.055 0.000 2.552 988 M HA -0.009 4.469 4.480 -0.004 0.000 0.264 988 M C 0.940 177.214 176.300 -0.042 0.000 1.159 988 M CA 0.634 55.907 55.300 -0.046 0.000 1.176 988 M CB 0.497 33.061 32.600 -0.060 0.000 1.327 988 M HN 0.118 nan 8.290 nan 0.000 0.481 989 L N -1.542 119.628 121.223 -0.088 0.000 2.672 989 L HA 0.240 4.578 4.340 -0.004 0.000 0.236 989 L C 0.679 177.632 176.870 0.138 0.000 1.092 989 L CA 0.612 55.441 54.840 -0.019 0.000 0.887 989 L CB -0.394 41.628 42.059 -0.061 0.000 1.168 989 L HN 0.174 nan 8.230 nan 0.000 0.502 990 H N 0.000 119.074 119.070 0.007 0.000 2.539 990 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 990 H CA 0.000 56.052 56.048 0.007 0.000 1.023 990 H CB 0.000 29.768 29.762 0.010 0.000 1.292 990 H HN 0.000 nan 8.280 nan 0.000 0.496