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 1n4j_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYAQL GSTFIVTAGA DGALTGTYEX XXXXAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKV 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 16 G C 0.000 174.817 174.900 -0.138 0.000 0.946 16 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 17 I N 1.900 122.299 120.570 -0.285 0.000 3.081 17 I HA 0.160 4.330 4.170 0.001 0.000 0.274 17 I C 0.983 177.092 176.117 -0.013 0.000 1.178 17 I CA 0.569 61.734 61.300 -0.224 0.000 1.460 17 I CB 0.222 37.912 38.000 -0.516 0.000 1.137 17 I HN -0.033 nan 8.210 nan 0.000 0.443 18 T N 2.017 116.504 114.554 -0.111 0.000 2.934 18 T HA 0.386 4.736 4.350 0.001 0.000 0.306 18 T C 0.365 175.015 174.700 -0.082 0.000 1.042 18 T CA 1.011 63.055 62.100 -0.093 0.000 1.145 18 T CB 0.546 69.353 68.868 -0.103 0.000 0.982 18 T HN 0.670 nan 8.240 nan 0.000 0.544 19 G N 2.322 111.050 108.800 -0.121 0.000 2.316 19 G HA2 0.122 4.082 3.960 0.001 0.000 0.349 19 G HA3 0.122 4.082 3.960 0.001 0.000 0.349 19 G C -0.750 173.944 174.900 -0.343 0.000 1.274 19 G CA -0.862 44.096 45.100 -0.237 0.000 1.018 19 G HN 0.750 nan 8.290 nan 0.000 0.486 20 T N 0.674 114.909 114.554 -0.531 0.000 2.795 20 T HA 0.600 4.950 4.350 0.001 0.000 0.282 20 T C -0.959 173.113 174.700 -1.047 0.000 0.980 20 T CA 0.262 61.969 62.100 -0.656 0.000 1.012 20 T CB 0.884 69.430 68.868 -0.536 0.000 0.936 20 T HN 0.482 nan 8.240 nan 0.000 0.457 21 W N 1.860 122.567 121.300 -0.989 0.000 2.761 21 W HA 0.605 5.265 4.660 0.001 0.000 0.340 21 W C -1.196 174.907 176.519 -0.693 0.000 1.072 21 W CA -0.941 55.894 57.345 -0.850 0.000 1.215 21 W CB 1.228 29.994 29.460 -1.157 0.000 1.420 21 W HN 0.548 nan 8.180 nan 0.000 0.519 22 Y N 1.660 122.121 120.300 0.268 0.000 2.350 22 Y HA 0.677 5.227 4.550 0.001 0.000 0.338 22 Y C 0.478 176.569 175.900 0.318 0.000 0.961 22 Y CA -1.458 56.782 58.100 0.232 0.000 1.100 22 Y CB 1.264 39.778 38.460 0.090 0.000 1.179 22 Y HN 0.472 nan 8.280 nan 0.000 0.454 23 A N 2.196 125.251 122.820 0.392 0.000 2.279 23 A HA 0.349 4.669 4.320 0.001 0.000 0.303 23 A C 0.854 178.493 177.584 0.092 0.000 1.108 23 A CA -0.675 51.400 52.037 0.064 0.000 0.830 23 A CB 0.754 19.735 19.000 -0.032 0.000 1.106 23 A HN 0.794 nan 8.150 nan 0.000 0.493 24 Q N 0.011 119.826 119.800 0.024 0.000 2.297 24 Q HA -0.093 4.247 4.340 0.001 0.000 0.208 24 Q C 1.051 177.086 176.000 0.059 0.000 0.981 24 Q CA 0.960 56.794 55.803 0.052 0.000 0.876 24 Q CB -0.173 28.590 28.738 0.042 0.000 0.921 24 Q HN 0.595 nan 8.270 nan 0.000 0.446 25 L N -1.401 119.865 121.223 0.072 0.000 2.640 25 L HA 0.197 4.538 4.340 0.001 0.000 0.230 25 L C 1.031 177.952 176.870 0.084 0.000 1.123 25 L CA 1.178 56.062 54.840 0.075 0.000 0.900 25 L CB 0.049 42.159 42.059 0.084 0.000 1.146 25 L HN 0.380 nan 8.230 nan 0.000 0.484 26 G N -1.167 107.696 108.800 0.104 0.000 2.481 26 G HA2 -0.224 3.736 3.960 0.001 0.000 0.200 26 G HA3 -0.224 3.736 3.960 0.001 0.000 0.200 26 G C 0.550 175.536 174.900 0.144 0.000 1.012 26 G CA 0.130 45.294 45.100 0.105 0.000 0.676 26 G HN 0.275 nan 8.290 nan 0.000 0.488 27 S N 1.496 117.292 115.700 0.160 0.000 2.563 27 S HA 0.501 4.971 4.470 0.001 0.000 0.284 27 S C 0.270 174.940 174.600 0.117 0.000 1.331 27 S CA 1.102 59.376 58.200 0.122 0.000 1.047 27 S CB 1.018 64.338 63.200 0.202 0.000 0.859 27 S HN 0.632 nan 8.310 nan 0.000 0.514 28 T N 3.477 118.001 114.554 -0.050 0.000 2.893 28 T HA 0.645 4.995 4.350 0.001 0.000 0.291 28 T C -0.814 173.765 174.700 -0.201 0.000 1.028 28 T CA -0.547 61.514 62.100 -0.065 0.000 0.995 28 T CB 0.865 69.723 68.868 -0.017 0.000 1.051 28 T HN 0.497 nan 8.240 nan 0.000 0.470 29 F N 0.993 120.746 119.950 -0.328 0.000 2.569 29 F HA 0.847 5.374 4.527 0.001 0.000 0.312 29 F C -1.785 173.849 175.800 -0.277 0.000 1.109 29 F CA -1.558 56.224 58.000 -0.363 0.000 0.919 29 F CB 0.838 39.551 39.000 -0.478 0.000 1.211 29 F HN 0.398 nan 8.300 nan 0.000 0.446 30 I N 5.186 125.712 120.570 -0.073 0.000 2.362 30 I HA 0.653 4.824 4.170 0.001 0.000 0.289 30 I C -0.998 175.077 176.117 -0.071 0.000 0.994 30 I CA -1.183 60.037 61.300 -0.132 0.000 1.158 30 I CB 1.761 39.691 38.000 -0.116 0.000 1.315 30 I HN 0.693 nan 8.210 nan 0.000 0.451 31 V N 5.037 124.892 119.914 -0.099 0.000 2.925 31 V HA 0.575 4.695 4.120 0.001 0.000 0.311 31 V C -0.638 175.388 176.094 -0.113 0.000 1.104 31 V CA -0.027 62.212 62.300 -0.102 0.000 0.954 31 V CB 2.708 34.462 31.823 -0.116 0.000 1.022 31 V HN 0.761 nan 8.190 nan 0.000 0.427 32 T N 5.703 120.190 114.554 -0.111 0.000 2.770 32 T HA 0.704 5.054 4.350 0.001 0.000 0.283 32 T C -0.225 174.400 174.700 -0.125 0.000 0.988 32 T CA 0.089 62.126 62.100 -0.104 0.000 0.957 32 T CB 1.292 70.119 68.868 -0.069 0.000 0.930 32 T HN 1.109 nan 8.240 nan 0.000 0.443 33 A N 3.111 125.828 122.820 -0.171 0.000 2.253 33 A HA 0.735 5.055 4.320 0.001 0.000 0.316 33 A C 0.817 178.377 177.584 -0.040 0.000 1.327 33 A CA -0.644 51.248 52.037 -0.241 0.000 0.917 33 A CB 0.174 18.809 19.000 -0.608 0.000 1.162 33 A HN 0.911 nan 8.150 nan 0.000 0.535 34 G N 0.428 109.285 108.800 0.094 0.000 2.599 34 G HA2 0.467 4.428 3.960 0.001 0.000 0.264 34 G HA3 0.467 4.428 3.960 0.001 0.000 0.264 34 G C 1.030 176.040 174.900 0.183 0.000 1.200 34 G CA 0.096 45.264 45.100 0.112 0.000 0.896 34 G HN 1.245 nan 8.290 nan 0.000 0.536 35 A N -0.048 122.832 122.820 0.100 0.000 2.066 35 A HA 0.008 4.328 4.320 0.001 0.000 0.218 35 A C 1.787 179.391 177.584 0.034 0.000 1.157 35 A CA 1.836 53.920 52.037 0.077 0.000 0.670 35 A CB -0.182 18.842 19.000 0.041 0.000 0.804 35 A HN 0.613 nan 8.150 nan 0.000 0.453 36 D N -1.830 118.587 120.400 0.029 0.000 2.349 36 D HA 0.231 4.871 4.640 0.001 0.000 0.224 36 D C 1.162 177.424 176.300 -0.064 0.000 1.029 36 D CA 0.870 54.864 54.000 -0.011 0.000 0.879 36 D CB -0.552 40.253 40.800 0.008 0.000 0.906 36 D HN 0.742 nan 8.370 nan 0.000 0.528 37 G N -0.428 108.310 108.800 -0.103 0.000 2.141 37 G HA2 -0.046 3.915 3.960 0.001 0.000 0.231 37 G HA3 -0.046 3.915 3.960 0.001 0.000 0.231 37 G C 0.289 175.228 174.900 0.064 0.000 0.984 37 G CA -0.011 44.888 45.100 -0.336 0.000 0.660 37 G HN 0.778 nan 8.290 nan 0.000 0.525 38 A N -0.048 122.905 122.820 0.222 0.000 2.303 38 A HA 0.864 5.185 4.320 0.001 0.000 0.317 38 A C 0.043 177.749 177.584 0.203 0.000 1.149 38 A CA -0.436 51.718 52.037 0.195 0.000 0.822 38 A CB 0.880 19.937 19.000 0.095 0.000 1.131 38 A HN 0.794 nan 8.150 nan 0.000 0.493 39 L N 2.228 123.517 121.223 0.111 0.000 2.325 39 L HA 0.615 4.955 4.340 0.001 0.000 0.281 39 L C -0.014 176.841 176.870 -0.026 0.000 1.004 39 L CA -0.386 54.449 54.840 -0.008 0.000 0.823 39 L CB 2.032 44.079 42.059 -0.019 0.000 1.236 39 L HN 0.913 nan 8.230 nan 0.000 0.415 40 T N -0.480 114.038 114.554 -0.060 0.000 2.909 40 T HA 0.931 5.281 4.350 0.001 0.000 0.299 40 T C -0.197 174.456 174.700 -0.079 0.000 1.073 40 T CA -0.291 61.776 62.100 -0.055 0.000 0.999 40 T CB 2.653 71.504 68.868 -0.027 0.000 1.098 40 T HN 0.875 nan 8.240 nan 0.000 0.477 41 G N 1.054 109.811 108.800 -0.071 0.000 2.399 41 G HA2 0.581 4.541 3.960 0.001 0.000 0.256 41 G HA3 0.581 4.541 3.960 0.001 0.000 0.256 41 G C -0.905 173.975 174.900 -0.034 0.000 1.236 41 G CA -0.073 44.990 45.100 -0.062 0.000 0.914 41 G HN 1.637 nan 8.290 nan 0.000 0.482 42 T N -2.687 111.860 114.554 -0.013 0.000 2.900 42 T HA 0.652 5.003 4.350 0.001 0.000 0.303 42 T C -1.757 173.006 174.700 0.105 0.000 1.142 42 T CA -0.547 61.581 62.100 0.048 0.000 1.007 42 T CB 2.427 71.322 68.868 0.045 0.000 1.156 42 T HN 1.009 nan 8.240 nan 0.000 0.490 43 Y N 0.933 121.266 120.300 0.055 0.000 2.335 43 Y HA 0.571 5.121 4.550 0.001 0.000 0.338 43 Y C 0.106 176.154 175.900 0.245 0.000 0.977 43 Y CA -0.517 57.660 58.100 0.128 0.000 1.114 43 Y CB 1.252 39.770 38.460 0.098 0.000 1.182 43 Y HN 0.833 nan 8.280 nan 0.000 0.463 51 E N 1.620 121.535 120.200 -0.475 0.000 2.347 51 E HA -0.056 4.294 4.350 0.001 0.000 0.196 51 E C 1.202 177.682 176.600 -0.199 0.000 1.008 51 E CA 1.493 57.547 56.400 -0.577 0.000 0.852 51 E CB -0.399 28.983 29.700 -0.529 0.000 0.783 51 E HN 0.766 nan 8.360 nan 0.000 0.505 52 S N 0.397 116.030 115.700 -0.112 0.000 2.601 52 S HA 0.246 4.716 4.470 0.001 0.000 0.244 52 S C 0.472 175.100 174.600 0.047 0.000 1.001 52 S CA -0.751 57.484 58.200 0.058 0.000 0.984 52 S CB 0.000 63.301 63.200 0.169 0.000 0.842 52 S HN 0.048 nan 8.310 nan 0.000 0.474 53 R N 0.657 121.061 120.500 -0.160 0.000 2.368 53 R HA 0.597 4.938 4.340 0.001 0.000 0.302 53 R C -1.722 174.415 176.300 -0.271 0.000 1.002 53 R CA -0.303 55.767 56.100 -0.051 0.000 0.929 53 R CB 0.474 30.764 30.300 -0.016 0.000 1.073 53 R HN 0.333 nan 8.270 nan 0.000 0.464 54 Y N 1.845 122.245 120.300 0.166 0.000 2.524 54 Y HA 0.349 4.899 4.550 0.001 0.000 0.347 54 Y C -0.473 175.450 175.900 0.039 0.000 1.005 54 Y CA -1.111 57.048 58.100 0.098 0.000 1.025 54 Y CB 1.958 40.459 38.460 0.069 0.000 1.275 54 Y HN 0.214 nan 8.280 nan 0.000 0.460 55 V N 4.502 124.501 119.914 0.142 0.000 2.614 55 V HA 0.285 4.405 4.120 0.001 0.000 0.291 55 V C -0.256 175.845 176.094 0.012 0.000 1.049 55 V CA -0.190 62.143 62.300 0.056 0.000 1.038 55 V CB 0.614 32.455 31.823 0.030 0.000 0.980 55 V HN 0.581 nan 8.190 nan 0.000 0.481 56 L N 3.532 124.749 121.223 -0.011 0.000 2.354 56 L HA 1.006 5.346 4.340 0.001 0.000 0.264 56 L C -0.474 176.379 176.870 -0.027 0.000 1.008 56 L CA -0.105 54.716 54.840 -0.033 0.000 0.819 56 L CB 2.450 44.444 42.059 -0.109 0.000 1.339 56 L HN 0.503 nan 8.230 nan 0.000 0.420 57 T N 0.637 115.205 114.554 0.023 0.000 2.956 57 T HA 0.885 5.235 4.350 0.001 0.000 0.312 57 T C -0.536 174.227 174.700 0.105 0.000 1.151 57 T CA 0.114 62.235 62.100 0.035 0.000 1.024 57 T CB 1.466 70.349 68.868 0.025 0.000 1.140 57 T HN 1.329 nan 8.240 nan 0.000 0.473 58 G N 2.582 111.445 108.800 0.105 0.000 2.561 58 G HA2 0.728 4.689 3.960 0.001 0.000 0.310 58 G HA3 0.728 4.689 3.960 0.001 0.000 0.310 58 G C -2.025 172.962 174.900 0.146 0.000 1.292 58 G CA -0.753 44.445 45.100 0.162 0.000 0.811 58 G HN 0.694 nan 8.290 nan 0.000 0.482 59 R N -1.266 119.343 120.500 0.182 0.000 2.739 59 R HA 0.615 4.955 4.340 0.001 0.000 0.271 59 R C -1.736 174.728 176.300 0.274 0.000 1.010 59 R CA -0.681 55.532 56.100 0.189 0.000 0.897 59 R CB 1.758 32.116 30.300 0.097 0.000 1.236 59 R HN 0.982 nan 8.270 nan 0.000 0.466 60 Y N -2.256 118.066 120.300 0.038 0.000 2.609 60 Y HA 0.373 4.923 4.550 0.001 0.000 0.336 60 Y C -0.973 174.944 175.900 0.028 0.000 1.129 60 Y CA -1.559 56.564 58.100 0.038 0.000 1.040 60 Y CB 1.036 39.509 38.460 0.021 0.000 1.310 60 Y HN 0.464 nan 8.280 nan 0.000 0.460 61 D N 1.837 122.202 120.400 -0.057 0.000 2.346 61 D HA 0.101 4.742 4.640 0.001 0.000 0.267 61 D C 0.751 176.899 176.300 -0.253 0.000 1.320 61 D CA 0.760 54.680 54.000 -0.134 0.000 0.951 61 D CB 0.663 41.470 40.800 0.012 0.000 1.079 61 D HN 0.684 nan 8.370 nan 0.000 0.509 62 S N 2.263 117.688 115.700 -0.459 0.000 2.603 62 S HA 0.229 4.700 4.470 0.001 0.000 0.220 62 S C 0.778 175.321 174.600 -0.094 0.000 0.967 62 S CA -0.135 57.845 58.200 -0.367 0.000 0.920 62 S CB 0.284 63.235 63.200 -0.415 0.000 0.773 62 S HN 0.447 nan 8.310 nan 0.000 0.529 63 A N 2.502 125.285 122.820 -0.061 0.000 3.266 63 A HA 0.574 4.895 4.320 0.001 0.000 0.310 63 A C -2.604 174.990 177.584 0.016 0.000 1.066 63 A CA -1.210 50.822 52.037 -0.008 0.000 0.839 63 A CB 0.483 19.472 19.000 -0.018 0.000 1.192 63 A HN 0.385 nan 8.150 nan 0.000 0.496 64 P HA 0.466 nan 4.420 nan 0.000 0.274 64 P C 0.354 177.686 177.300 0.052 0.000 1.256 64 P CA -0.051 63.085 63.100 0.061 0.000 0.795 64 P CB 0.929 32.690 31.700 0.103 0.000 1.038 65 A N 0.826 123.676 122.820 0.050 0.000 2.406 65 A HA 0.309 4.629 4.320 0.001 0.000 0.243 65 A C 1.325 178.939 177.584 0.048 0.000 1.082 65 A CA 0.456 52.518 52.037 0.042 0.000 0.786 65 A CB -0.585 18.437 19.000 0.036 0.000 1.029 65 A HN 0.655 nan 8.150 nan 0.000 0.495 66 T N -1.956 112.622 114.554 0.040 0.000 3.040 66 T HA 0.060 4.410 4.350 0.001 0.000 0.250 66 T C 0.459 175.181 174.700 0.037 0.000 1.058 66 T CA 0.662 62.787 62.100 0.041 0.000 0.988 66 T CB -0.158 68.730 68.868 0.034 0.000 0.993 66 T HN 0.716 nan 8.240 nan 0.000 0.519 67 D N 1.372 121.791 120.400 0.033 0.000 2.344 67 D HA 0.283 4.923 4.640 0.001 0.000 0.242 67 D C 1.594 177.911 176.300 0.029 0.000 1.159 67 D CA 0.350 54.367 54.000 0.028 0.000 0.859 67 D CB -0.724 40.090 40.800 0.024 0.000 0.925 67 D HN 0.517 nan 8.370 nan 0.000 0.510 68 G N -0.281 108.539 108.800 0.034 0.000 2.234 68 G HA2 -0.284 3.676 3.960 0.001 0.000 0.235 68 G HA3 -0.284 3.676 3.960 0.001 0.000 0.235 68 G C 0.491 175.411 174.900 0.033 0.000 0.997 68 G CA 0.157 45.276 45.100 0.031 0.000 0.623 68 G HN 0.611 nan 8.290 nan 0.000 0.514 69 S N 0.616 116.339 115.700 0.038 0.000 2.589 69 S HA 0.589 5.059 4.470 0.001 0.000 0.265 69 S C 1.144 175.778 174.600 0.057 0.000 1.342 69 S CA 0.072 58.297 58.200 0.041 0.000 1.005 69 S CB 1.432 64.657 63.200 0.041 0.000 0.909 69 S HN 1.529 nan 8.310 nan 0.000 0.555 70 G N -0.022 108.813 108.800 0.059 0.000 2.653 70 G HA2 0.450 4.410 3.960 0.001 0.000 0.265 70 G HA3 0.450 4.410 3.960 0.001 0.000 0.265 70 G C -0.681 174.299 174.900 0.133 0.000 1.237 70 G CA -0.633 44.520 45.100 0.087 0.000 0.946 70 G HN 0.668 nan 8.290 nan 0.000 0.522 71 T N 0.791 115.469 114.554 0.206 0.000 2.770 71 T HA 0.557 4.908 4.350 0.001 0.000 0.297 71 T C 0.523 175.349 174.700 0.210 0.000 0.997 71 T CA -0.032 62.205 62.100 0.227 0.000 0.949 71 T CB 1.091 70.149 68.868 0.316 0.000 0.941 71 T HN 0.808 nan 8.240 nan 0.000 0.457 72 A N 4.049 126.965 122.820 0.159 0.000 2.425 72 A HA 0.706 5.027 4.320 0.001 0.000 0.249 72 A C -0.282 177.409 177.584 0.178 0.000 1.084 72 A CA -0.317 51.806 52.037 0.143 0.000 0.781 72 A CB -0.257 18.801 19.000 0.097 0.000 1.019 72 A HN 0.792 nan 8.150 nan 0.000 0.490 73 L N -0.775 120.557 121.223 0.181 0.000 2.720 73 L HA 1.007 5.347 4.340 0.001 0.000 0.261 73 L C -0.129 176.853 176.870 0.187 0.000 1.046 73 L CA -0.150 54.823 54.840 0.222 0.000 0.886 73 L CB 1.188 43.406 42.059 0.265 0.000 1.493 73 L HN 1.135 nan 8.230 nan 0.000 0.407 74 G N -1.151 107.781 108.800 0.219 0.000 2.698 74 G HA2 0.686 4.647 3.960 0.001 0.000 0.293 74 G HA3 0.686 4.647 3.960 0.001 0.000 0.293 74 G C -2.470 172.597 174.900 0.278 0.000 1.437 74 G CA -0.209 44.973 45.100 0.136 0.000 0.852 74 G HN 1.384 nan 8.290 nan 0.000 0.499 75 W N -0.364 120.962 121.300 0.044 0.000 3.074 75 W HA 0.798 5.458 4.660 0.001 0.000 0.332 75 W C -1.086 175.484 176.519 0.085 0.000 1.253 75 W CA -1.260 56.082 57.345 -0.006 0.000 1.180 75 W CB 0.988 30.353 29.460 -0.159 0.000 1.445 75 W HN 0.604 nan 8.180 nan 0.000 0.573 76 T N 1.741 116.445 114.554 0.250 0.000 2.876 76 T HA 0.643 4.993 4.350 0.001 0.000 0.289 76 T C -1.441 173.313 174.700 0.089 0.000 1.014 76 T CA -0.686 61.485 62.100 0.118 0.000 0.986 76 T CB 1.892 70.769 68.868 0.015 0.000 1.021 76 T HN 0.451 nan 8.240 nan 0.000 0.458 77 V N 2.029 121.902 119.914 -0.069 0.000 2.483 77 V HA 0.725 4.845 4.120 0.001 0.000 0.297 77 V C -0.050 175.627 176.094 -0.696 0.000 1.027 77 V CA -0.990 61.069 62.300 -0.402 0.000 0.855 77 V CB 1.538 32.940 31.823 -0.702 0.000 0.995 77 V HN 1.123 nan 8.190 nan 0.000 0.424 78 A N 4.013 126.536 122.820 -0.495 0.000 2.289 78 A HA 0.549 4.869 4.320 0.001 0.000 0.298 78 A C -0.443 176.858 177.584 -0.472 0.000 1.208 78 A CA -0.417 51.367 52.037 -0.423 0.000 0.845 78 A CB 0.195 19.106 19.000 -0.148 0.000 1.125 78 A HN 0.949 nan 8.150 nan 0.000 0.517 79 W N 2.619 123.850 121.300 -0.115 0.000 1.992 79 W HA 0.319 4.979 4.660 0.001 0.000 0.449 79 W C 0.817 177.365 176.519 0.049 0.000 0.617 79 W CA -0.070 57.150 57.345 -0.209 0.000 2.341 79 W CB 0.037 29.334 29.460 -0.272 0.000 1.156 79 W HN 0.668 nan 8.180 nan 0.000 0.538 80 K N 2.377 122.958 120.400 0.301 0.000 2.371 80 K HA 0.453 4.774 4.320 0.001 0.000 0.251 80 K C -0.280 176.497 176.600 0.294 0.000 0.934 80 K CA -0.605 55.844 56.287 0.271 0.000 0.798 80 K CB 1.251 33.818 32.500 0.113 0.000 1.204 80 K HN 0.102 nan 8.250 nan 0.000 0.427 81 N N 1.278 120.089 118.700 0.186 0.000 3.439 81 N HA 0.162 4.903 4.740 0.001 0.000 0.313 81 N C -0.425 175.077 175.510 -0.015 0.000 1.598 81 N CA -0.721 52.356 53.050 0.044 0.000 0.830 81 N CB -0.043 38.371 38.487 -0.122 0.000 1.849 81 N HN 0.504 nan 8.380 nan 0.000 0.598 82 N N -1.216 117.416 118.700 -0.113 0.000 2.520 82 N HA 0.012 4.752 4.740 0.001 0.000 0.185 82 N C 0.091 175.328 175.510 -0.455 0.000 1.068 82 N CA 1.018 53.873 53.050 -0.325 0.000 0.911 82 N CB -0.249 37.928 38.487 -0.517 0.000 0.961 82 N HN 0.508 nan 8.380 nan 0.000 0.446 83 Y N -0.513 119.772 120.300 -0.025 0.000 2.430 83 Y HA 0.296 4.846 4.550 0.000 0.000 0.254 83 Y C 0.483 176.392 175.900 0.015 0.000 1.088 83 Y CA -0.344 57.751 58.100 -0.010 0.000 1.267 83 Y CB 0.701 39.147 38.460 -0.024 0.000 1.204 83 Y HN -0.097 nan 8.280 nan 0.000 0.515 84 R N -0.612 119.988 120.500 0.167 0.000 2.712 84 R HA 0.443 4.784 4.340 0.001 0.000 0.272 84 R C -1.980 174.392 176.300 0.119 0.000 1.032 84 R CA -1.001 55.179 56.100 0.134 0.000 0.874 84 R CB 0.955 31.352 30.300 0.163 0.000 1.256 84 R HN -0.167 nan 8.270 nan 0.000 0.468 85 N N -0.183 118.533 118.700 0.027 0.000 2.533 85 N HA 0.358 5.098 4.740 0.001 0.000 0.289 85 N C -1.012 174.374 175.510 -0.208 0.000 1.103 85 N CA -0.296 52.701 53.050 -0.088 0.000 0.877 85 N CB 2.224 40.568 38.487 -0.237 0.000 1.419 85 N HN 0.771 nan 8.380 nan 0.000 0.517 86 A N 2.306 125.085 122.820 -0.068 0.000 2.307 86 A HA 0.165 4.485 4.320 0.001 0.000 0.218 86 A C 0.034 177.618 177.584 0.001 0.000 1.228 86 A CA -0.022 51.981 52.037 -0.056 0.000 0.857 86 A CB -0.539 18.435 19.000 -0.044 0.000 0.897 86 A HN 0.784 nan 8.150 nan 0.000 0.495 87 H N 0.528 119.651 119.070 0.088 0.000 2.604 87 H HA -0.162 4.395 4.556 0.001 0.000 0.321 87 H C 0.195 175.562 175.328 0.065 0.000 1.132 87 H CA 1.018 57.105 56.048 0.064 0.000 1.129 87 H CB -1.987 27.796 29.762 0.034 0.000 1.526 87 H HN 0.856 nan 8.280 nan 0.000 0.415 88 S N -1.864 113.955 115.700 0.197 0.000 2.611 88 S HA 0.902 5.373 4.470 0.001 0.000 0.268 88 S C -0.883 173.889 174.600 0.287 0.000 1.156 88 S CA -0.488 57.834 58.200 0.202 0.000 0.817 88 S CB 2.864 66.154 63.200 0.151 0.000 1.122 88 S HN 0.957 nan 8.310 nan 0.000 0.466 89 A N 0.423 123.358 122.820 0.192 0.000 2.549 89 A HA 0.847 5.167 4.320 0.001 0.000 0.297 89 A C -0.698 176.887 177.584 0.001 0.000 1.061 89 A CA -0.691 51.341 52.037 -0.008 0.000 0.690 89 A CB 1.721 20.666 19.000 -0.092 0.000 1.287 89 A HN 0.862 nan 8.150 nan 0.000 0.402 90 T N 1.865 116.335 114.554 -0.139 0.000 2.829 90 T HA 0.721 5.072 4.350 0.001 0.000 0.280 90 T C -0.136 174.316 174.700 -0.413 0.000 0.999 90 T CA 0.033 61.932 62.100 -0.334 0.000 0.983 90 T CB 1.342 69.837 68.868 -0.622 0.000 0.968 90 T HN 1.088 nan 8.240 nan 0.000 0.446 91 T N 0.424 114.743 114.554 -0.392 0.000 2.841 91 T HA 0.632 4.983 4.350 0.001 0.000 0.283 91 T C -1.012 173.465 174.700 -0.372 0.000 1.000 91 T CA -0.870 61.067 62.100 -0.272 0.000 0.977 91 T CB 1.136 69.923 68.868 -0.135 0.000 0.979 91 T HN 0.527 nan 8.240 nan 0.000 0.446 92 W N 1.731 122.722 121.300 -0.515 0.000 2.529 92 W HA 0.590 5.250 4.660 0.001 0.000 0.321 92 W C 0.012 176.235 176.519 -0.493 0.000 1.047 92 W CA -0.855 56.135 57.345 -0.592 0.000 1.216 92 W CB 2.200 30.878 29.460 -1.305 0.000 1.357 92 W HN 0.707 nan 8.180 nan 0.000 0.489 93 S N 1.882 117.550 115.700 -0.054 0.000 2.561 93 S HA 0.861 5.332 4.470 0.001 0.000 0.303 93 S C -0.104 174.520 174.600 0.040 0.000 1.110 93 S CA -0.005 58.184 58.200 -0.018 0.000 1.034 93 S CB 1.264 64.458 63.200 -0.010 0.000 1.010 93 S HN 0.763 nan 8.310 nan 0.000 0.482 94 G N 2.820 111.662 108.800 0.070 0.000 2.450 94 G HA2 0.534 4.495 3.960 0.001 0.000 0.273 94 G HA3 0.534 4.495 3.960 0.001 0.000 0.273 94 G C -2.085 172.895 174.900 0.132 0.000 1.221 94 G CA -0.594 44.572 45.100 0.111 0.000 0.900 94 G HN 0.887 nan 8.290 nan 0.000 0.483 95 Q N -1.302 118.589 119.800 0.151 0.000 2.377 95 Q HA 0.589 4.929 4.340 0.001 0.000 0.279 95 Q C -1.957 174.152 176.000 0.182 0.000 1.049 95 Q CA -1.044 54.856 55.803 0.162 0.000 0.825 95 Q CB 2.524 31.335 28.738 0.122 0.000 1.401 95 Q HN 0.745 nan 8.270 nan 0.000 0.404 96 Y N 1.835 122.174 120.300 0.065 0.000 2.336 96 Y HA 0.497 5.048 4.550 0.001 0.000 0.335 96 Y C -1.305 174.641 175.900 0.076 0.000 1.046 96 Y CA -0.337 57.787 58.100 0.040 0.000 1.198 96 Y CB 1.182 39.651 38.460 0.015 0.000 1.182 96 Y HN 0.504 nan 8.280 nan 0.000 0.502 97 V N 7.484 127.096 119.914 -0.503 0.000 2.378 97 V HA 0.520 4.641 4.120 0.001 0.000 0.288 97 V C 0.645 176.309 176.094 -0.717 0.000 1.016 97 V CA -0.408 61.625 62.300 -0.446 0.000 0.840 97 V CB 0.937 32.665 31.823 -0.159 0.000 0.994 97 V HN 1.056 nan 8.190 nan 0.000 0.431 98 G N 2.547 111.008 108.800 -0.564 0.000 2.588 98 G HA2 0.730 4.690 3.960 0.001 0.000 0.281 98 G HA3 0.730 4.690 3.960 0.001 0.000 0.281 98 G C 0.279 175.126 174.900 -0.088 0.000 1.236 98 G CA 0.285 45.208 45.100 -0.296 0.000 0.969 98 G HN 1.522 nan 8.290 nan 0.000 0.504 99 G N -1.971 106.836 108.800 0.011 0.000 2.318 99 G HA2 0.408 4.369 3.960 0.001 0.000 0.367 99 G HA3 0.408 4.369 3.960 0.001 0.000 0.367 99 G C 0.938 175.857 174.900 0.032 0.000 1.260 99 G CA 0.545 45.657 45.100 0.021 0.000 1.055 99 G HN 1.623 nan 8.290 nan 0.000 0.484 100 A N -1.185 121.649 122.820 0.023 0.000 1.930 100 A HA 0.268 4.588 4.320 0.001 0.000 0.217 100 A C 1.380 178.978 177.584 0.024 0.000 1.175 100 A CA 2.430 54.480 52.037 0.021 0.000 0.627 100 A CB -0.153 18.857 19.000 0.016 0.000 0.815 100 A HN 0.550 nan 8.150 nan 0.000 0.443 101 E N 0.494 120.711 120.200 0.028 0.000 2.989 101 E HA 0.511 4.861 4.350 0.001 0.000 0.224 101 E C -0.281 176.356 176.600 0.062 0.000 1.175 101 E CA -0.215 56.210 56.400 0.043 0.000 1.300 101 E CB 0.015 29.739 29.700 0.039 0.000 1.422 101 E HN 0.456 nan 8.360 nan 0.000 0.439 102 A N 2.809 125.676 122.820 0.079 0.000 2.520 102 A HA 0.284 4.605 4.320 0.001 0.000 0.235 102 A C 0.565 178.304 177.584 0.259 0.000 1.065 102 A CA 0.252 52.362 52.037 0.121 0.000 0.764 102 A CB 0.300 19.438 19.000 0.229 0.000 1.002 102 A HN 0.533 nan 8.150 nan 0.000 0.502 103 R N 0.772 121.401 120.500 0.215 0.000 2.716 103 R HA 0.678 5.018 4.340 0.001 0.000 0.271 103 R C -1.991 174.402 176.300 0.155 0.000 1.028 103 R CA -0.816 55.477 56.100 0.322 0.000 0.883 103 R CB 1.036 31.467 30.300 0.219 0.000 1.250 103 R HN 0.453 nan 8.270 nan 0.000 0.465 104 I N 1.508 122.178 120.570 0.168 0.000 2.410 104 I HA 0.309 4.479 4.170 0.001 0.000 0.286 104 I C -0.839 175.473 176.117 0.325 0.000 1.009 104 I CA -0.804 60.587 61.300 0.151 0.000 1.111 104 I CB 1.940 39.928 38.000 -0.020 0.000 1.262 104 I HN 0.556 nan 8.210 nan 0.000 0.443 105 N N 4.544 123.392 118.700 0.245 0.000 2.425 105 N HA 0.498 5.238 4.740 0.001 0.000 0.268 105 N C -0.522 175.144 175.510 0.259 0.000 0.991 105 N CA -0.494 52.699 53.050 0.239 0.000 0.931 105 N CB 1.498 40.072 38.487 0.144 0.000 1.130 105 N HN 0.622 nan 8.380 nan 0.000 0.493 106 T N -0.896 113.857 114.554 0.331 0.000 2.916 106 T HA 0.428 4.778 4.350 0.001 0.000 0.292 106 T C -0.815 174.029 174.700 0.241 0.000 1.064 106 T CA -0.968 61.316 62.100 0.307 0.000 1.011 106 T CB 1.800 70.959 68.868 0.486 0.000 1.152 106 T HN 0.222 nan 8.240 nan 0.000 0.510 107 Q N 0.812 120.696 119.800 0.139 0.000 2.377 107 Q HA 0.488 4.828 4.340 0.001 0.000 0.271 107 Q C -1.126 174.866 176.000 -0.012 0.000 1.077 107 Q CA -0.890 54.913 55.803 0.000 0.000 0.820 107 Q CB 2.651 31.351 28.738 -0.064 0.000 1.347 107 Q HN 0.869 nan 8.270 nan 0.000 0.444 108 W N 1.774 122.988 121.300 -0.142 0.000 2.962 108 W HA 0.723 5.384 4.660 0.001 0.000 0.341 108 W C -1.998 174.349 176.519 -0.286 0.000 1.155 108 W CA -1.053 56.069 57.345 -0.371 0.000 1.165 108 W CB 0.769 29.756 29.460 -0.790 0.000 1.435 108 W HN 0.415 nan 8.180 nan 0.000 0.546 109 L N 3.560 124.840 121.223 0.095 0.000 2.356 109 L HA 0.439 4.779 4.340 0.001 0.000 0.277 109 L C -0.883 176.033 176.870 0.077 0.000 0.996 109 L CA -1.006 53.882 54.840 0.080 0.000 0.822 109 L CB 1.788 43.832 42.059 -0.024 0.000 1.256 109 L HN 0.280 nan 8.230 nan 0.000 0.413 110 L N 3.080 124.391 121.223 0.145 0.000 2.316 110 L HA 0.595 4.936 4.340 0.001 0.000 0.280 110 L C -0.435 176.443 176.870 0.012 0.000 1.006 110 L CA 0.278 55.132 54.840 0.024 0.000 0.836 110 L CB 1.624 43.665 42.059 -0.030 0.000 1.221 110 L HN 0.475 nan 8.230 nan 0.000 0.418 111 T N 3.299 117.852 114.554 -0.001 0.000 2.794 111 T HA 0.589 4.939 4.350 0.001 0.000 0.280 111 T C -0.187 174.519 174.700 0.009 0.000 0.987 111 T CA -0.413 61.684 62.100 -0.006 0.000 0.993 111 T CB 1.138 69.999 68.868 -0.010 0.000 0.939 111 T HN 0.659 nan 8.240 nan 0.000 0.449 112 S N 1.512 117.208 115.700 -0.007 0.000 2.565 112 S HA 0.648 5.118 4.470 0.001 0.000 0.290 112 S C 0.706 175.307 174.600 0.002 0.000 1.150 112 S CA -0.944 57.261 58.200 0.008 0.000 1.058 112 S CB 1.465 64.654 63.200 -0.017 0.000 1.032 112 S HN 0.900 nan 8.310 nan 0.000 0.510 113 G N 1.904 110.719 108.800 0.024 0.000 2.361 113 G HA2 0.463 4.424 3.960 0.001 0.000 0.260 113 G HA3 0.463 4.424 3.960 0.001 0.000 0.260 113 G C 0.103 174.985 174.900 -0.030 0.000 1.261 113 G CA -0.244 44.854 45.100 -0.004 0.000 0.897 113 G HN 0.713 nan 8.290 nan 0.000 0.499 114 T N -0.990 113.542 114.554 -0.036 0.000 2.864 114 T HA 0.743 5.094 4.350 0.001 0.000 0.289 114 T C 0.605 175.286 174.700 -0.031 0.000 1.082 114 T CA -0.154 61.920 62.100 -0.044 0.000 1.009 114 T CB 1.440 70.270 68.868 -0.063 0.000 1.234 114 T HN 0.763 nan 8.240 nan 0.000 0.526 115 T N -0.699 113.840 114.554 -0.024 0.000 2.754 115 T HA 0.310 4.660 4.350 0.001 0.000 0.286 115 T C 1.145 175.851 174.700 0.010 0.000 0.997 115 T CA -0.441 61.654 62.100 -0.007 0.000 0.982 115 T CB 0.307 69.175 68.868 -0.000 0.000 1.027 115 T HN 0.609 nan 8.240 nan 0.000 0.529 116 E N 0.703 120.914 120.200 0.019 0.000 2.097 116 E HA -0.147 4.204 4.350 0.001 0.000 0.196 116 E C 2.255 178.893 176.600 0.065 0.000 1.000 116 E CA 1.893 58.313 56.400 0.034 0.000 0.804 116 E CB -0.903 28.813 29.700 0.027 0.000 0.740 116 E HN 0.818 nan 8.360 nan 0.000 0.454 117 A N -0.223 122.641 122.820 0.074 0.000 2.132 117 A HA 0.023 4.343 4.320 0.001 0.000 0.213 117 A C 1.516 179.227 177.584 0.211 0.000 1.154 117 A CA 0.653 52.765 52.037 0.126 0.000 0.753 117 A CB -0.210 18.849 19.000 0.098 0.000 0.826 117 A HN 0.210 nan 8.150 nan 0.000 0.469 118 N N -0.370 118.395 118.700 0.109 0.000 2.235 118 N HA 0.307 5.047 4.740 0.001 0.000 0.209 118 N C 1.382 176.812 175.510 -0.132 0.000 1.122 118 N CA 0.398 53.454 53.050 0.010 0.000 0.845 118 N CB 0.291 38.741 38.487 -0.061 0.000 1.004 118 N HN 0.394 nan 8.380 nan 0.000 0.499 119 A N 1.502 124.334 122.820 0.020 0.000 1.986 119 A HA -0.172 4.149 4.320 0.001 0.000 0.220 119 A C 1.840 179.413 177.584 -0.018 0.000 1.171 119 A CA 1.137 53.174 52.037 -0.000 0.000 0.640 119 A CB -0.843 18.194 19.000 0.060 0.000 0.811 119 A HN 0.735 nan 8.150 nan 0.000 0.451 120 W N 1.118 122.415 121.300 -0.005 0.000 2.421 120 W HA -0.090 4.570 4.660 0.000 0.000 0.270 120 W C 0.695 177.211 176.519 -0.005 0.000 1.233 120 W CA 1.154 58.496 57.345 -0.006 0.000 1.226 120 W CB -0.533 28.923 29.460 -0.006 0.000 1.121 120 W HN 0.491 nan 8.180 nan 0.000 0.579 121 K N 1.417 121.185 120.400 -1.053 0.000 2.570 121 K HA 0.228 4.549 4.320 0.001 0.000 0.210 121 K C 1.310 177.639 176.600 -0.451 0.000 1.048 121 K CA 0.599 56.309 56.287 -0.962 0.000 1.167 121 K CB 0.003 31.634 32.500 -1.449 0.000 0.892 121 K HN -0.004 nan 8.250 nan 0.000 0.480 122 S N -0.632 114.907 115.700 -0.268 0.000 2.501 122 S HA 0.020 4.490 4.470 0.001 0.000 0.220 122 S C 0.428 174.969 174.600 -0.098 0.000 0.997 122 S CA -0.114 57.991 58.200 -0.157 0.000 0.919 122 S CB 0.011 63.153 63.200 -0.098 0.000 0.778 122 S HN 0.164 nan 8.310 nan 0.000 0.523 123 T N 2.512 117.017 114.554 -0.082 0.000 2.840 123 T HA 0.561 4.911 4.350 0.001 0.000 0.287 123 T C -0.712 173.972 174.700 -0.027 0.000 0.991 123 T CA -0.590 61.486 62.100 -0.039 0.000 0.964 123 T CB 1.451 70.304 68.868 -0.026 0.000 0.954 123 T HN 0.195 nan 8.240 nan 0.000 0.438 124 L N 2.813 124.044 121.223 0.014 0.000 2.357 124 L HA 0.756 5.096 4.340 0.001 0.000 0.273 124 L C -0.039 176.843 176.870 0.021 0.000 1.080 124 L CA -0.932 53.936 54.840 0.048 0.000 0.803 124 L CB 1.362 43.519 42.059 0.163 0.000 1.174 124 L HN 0.315 nan 8.230 nan 0.000 0.443 125 V N 1.869 121.691 119.914 -0.155 0.000 2.604 125 V HA 0.955 5.075 4.120 0.001 0.000 0.305 125 V C -0.060 175.518 176.094 -0.859 0.000 1.043 125 V CA 0.162 62.221 62.300 -0.400 0.000 0.888 125 V CB 1.615 33.288 31.823 -0.251 0.000 0.995 125 V HN 0.874 nan 8.190 nan 0.000 0.429 126 G N 4.343 112.144 108.800 -1.666 0.000 2.815 126 G HA2 0.762 4.722 3.960 0.001 0.000 0.305 126 G HA3 0.762 4.722 3.960 0.001 0.000 0.305 126 G C -1.393 172.712 174.900 -1.325 0.000 1.277 126 G CA -0.037 44.034 45.100 -1.716 0.000 0.795 126 G HN 1.499 nan 8.290 nan 0.000 0.528 127 H N -2.081 116.539 119.070 -0.751 0.000 3.014 127 H HA 0.836 5.392 4.556 0.001 0.000 0.337 127 H C -1.949 173.483 175.328 0.174 0.000 1.320 127 H CA -0.864 55.041 56.048 -0.238 0.000 1.128 127 H CB 2.617 32.291 29.762 -0.146 0.000 1.862 127 H HN 0.494 nan 8.280 nan 0.000 0.536 128 D N -0.069 120.572 120.400 0.400 0.000 2.663 128 D HA 0.365 5.005 4.640 0.001 0.000 0.233 128 D C -1.156 175.264 176.300 0.200 0.000 1.240 128 D CA -0.377 53.792 54.000 0.282 0.000 0.774 128 D CB 3.102 44.094 40.800 0.320 0.000 1.443 128 D HN 0.667 nan 8.370 nan 0.000 0.441 129 T N 1.494 116.053 114.554 0.009 0.000 2.848 129 T HA 0.589 4.939 4.350 0.001 0.000 0.285 129 T C -0.754 173.909 174.700 -0.061 0.000 0.995 129 T CA -0.400 61.751 62.100 0.085 0.000 0.970 129 T CB 0.631 69.582 68.868 0.139 0.000 0.976 129 T HN 0.095 nan 8.240 nan 0.000 0.441 130 F N 1.946 122.088 119.950 0.319 0.000 2.508 130 F HA 0.688 5.216 4.527 0.001 0.000 0.325 130 F C 1.012 177.100 175.800 0.480 0.000 1.090 130 F CA -0.718 57.513 58.000 0.385 0.000 0.945 130 F CB 2.089 41.324 39.000 0.391 0.000 1.156 130 F HN 0.554 nan 8.300 nan 0.000 0.463 131 T N -1.957 112.980 114.554 0.639 0.000 2.887 131 T HA 0.425 4.775 4.350 0.001 0.000 0.292 131 T C 0.347 175.199 174.700 0.253 0.000 1.087 131 T CA -1.006 61.384 62.100 0.484 0.000 1.009 131 T CB 2.212 71.246 68.868 0.276 0.000 1.203 131 T HN 0.564 nan 8.240 nan 0.000 0.518 132 K N -0.130 120.236 120.400 -0.057 0.000 2.305 132 K HA 0.238 4.558 4.320 0.001 0.000 0.199 132 K C 0.755 177.379 176.600 0.040 0.000 1.047 132 K CA 0.212 56.324 56.287 -0.292 0.000 0.976 132 K CB 0.030 32.285 32.500 -0.409 0.000 0.765 132 K HN 0.424 nan 8.250 nan 0.000 0.474 133 V N 0.000 119.962 119.914 0.079 0.000 2.409 133 V HA 0.000 4.120 4.120 0.001 0.000 0.244 133 V CA 0.000 62.306 62.300 0.009 0.000 1.235 133 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556