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 2bxj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAA ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDAARELR IRDNVRRVMV VKSQEPFLA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.327 55.300 0.044 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 R N 0.333 120.843 120.500 0.016 0.000 2.837 2 R HA 0.698 5.037 4.340 -0.002 0.000 0.271 2 R C -1.106 175.043 176.300 -0.252 0.000 0.993 2 R CA -1.086 54.914 56.100 -0.167 0.000 0.931 2 R CB 2.918 33.031 30.300 -0.313 0.000 1.206 2 R HN 0.593 nan 8.270 nan 0.000 0.474 3 R N 1.959 122.243 120.500 -0.360 0.000 2.265 3 R HA 0.325 4.664 4.340 -0.002 0.000 0.319 3 R C -1.300 174.750 176.300 -0.417 0.000 1.006 3 R CA -0.152 55.806 56.100 -0.236 0.000 0.880 3 R CB 0.590 30.829 30.300 -0.102 0.000 1.077 3 R HN 0.513 nan 8.270 nan 0.000 0.454 4 Y N 1.135 121.429 120.300 -0.011 0.000 2.602 4 Y HA 0.344 4.893 4.550 -0.002 0.000 0.342 4 Y C -0.304 175.554 175.900 -0.070 0.000 1.029 4 Y CA -0.909 57.177 58.100 -0.024 0.000 1.080 4 Y CB 2.175 40.609 38.460 -0.042 0.000 1.284 4 Y HN 0.481 nan 8.280 nan 0.000 0.485 5 E N 1.001 121.275 120.200 0.124 0.000 2.165 5 E HA 0.518 4.867 4.350 -0.002 0.000 0.266 5 E C -1.582 174.973 176.600 -0.075 0.000 0.889 5 E CA -0.664 55.692 56.400 -0.073 0.000 0.756 5 E CB 1.987 31.777 29.700 0.150 0.000 1.131 5 E HN 0.266 nan 8.360 nan 0.000 0.411 6 V N 4.417 124.205 119.914 -0.211 0.000 2.328 6 V HA 0.231 4.350 4.120 -0.002 0.000 0.278 6 V C -0.231 175.851 176.094 -0.021 0.000 1.021 6 V CA -0.910 61.332 62.300 -0.097 0.000 0.838 6 V CB 0.976 32.726 31.823 -0.123 0.000 0.999 6 V HN 0.598 nan 8.190 nan 0.000 0.447 7 N N 6.025 124.760 118.700 0.059 0.000 2.437 7 N HA 0.564 5.303 4.740 -0.002 0.000 0.259 7 N C -0.856 174.688 175.510 0.057 0.000 0.983 7 N CA -0.206 52.932 53.050 0.148 0.000 0.937 7 N CB 2.354 40.970 38.487 0.214 0.000 1.122 7 N HN 0.536 nan 8.380 nan 0.000 0.499 8 I N 1.754 122.360 120.570 0.060 0.000 2.433 8 I HA 0.341 4.510 4.170 -0.002 0.000 0.292 8 I C -0.283 175.729 176.117 -0.175 0.000 1.001 8 I CA -1.038 60.245 61.300 -0.028 0.000 1.119 8 I CB 2.207 40.242 38.000 0.058 0.000 1.289 8 I HN -0.030 nan 8.210 nan 0.000 0.438 9 V N 7.036 126.779 119.914 -0.286 0.000 2.417 9 V HA 0.473 4.592 4.120 -0.002 0.000 0.291 9 V C 0.066 176.053 176.094 -0.178 0.000 1.024 9 V CA -0.459 61.571 62.300 -0.450 0.000 0.861 9 V CB 1.688 33.138 31.823 -0.622 0.000 0.985 9 V HN 0.491 nan 8.190 nan 0.000 0.436 10 L N 2.919 124.102 121.223 -0.066 0.000 2.332 10 L HA 0.557 4.896 4.340 -0.002 0.000 0.269 10 L C 0.592 177.480 176.870 0.031 0.000 1.016 10 L CA -0.897 53.950 54.840 0.012 0.000 0.809 10 L CB 1.261 43.363 42.059 0.073 0.000 1.280 10 L HN 0.579 nan 8.230 nan 0.000 0.447 11 N N 2.936 121.645 118.700 0.016 0.000 2.294 11 N HA -0.043 4.696 4.740 -0.002 0.000 0.263 11 N C -1.751 173.787 175.510 0.047 0.000 1.281 11 N CA -0.727 52.334 53.050 0.019 0.000 0.846 11 N CB 1.029 39.518 38.487 0.003 0.000 1.061 11 N HN 0.355 nan 8.380 nan 0.000 0.478 12 P HA -0.022 nan 4.420 nan 0.000 0.233 12 P C -0.018 177.317 177.300 0.059 0.000 1.167 12 P CA 0.744 63.910 63.100 0.110 0.000 0.770 12 P CB 0.391 32.160 31.700 0.115 0.000 0.837 13 N N -0.176 118.539 118.700 0.024 0.000 2.322 13 N HA 0.111 4.850 4.740 -0.002 0.000 0.194 13 N C 0.859 176.355 175.510 -0.023 0.000 1.126 13 N CA 0.070 53.123 53.050 0.005 0.000 0.845 13 N CB 0.257 38.749 38.487 0.008 0.000 0.976 13 N HN 0.274 nan 8.380 nan 0.000 0.475 14 L N 1.367 122.560 121.223 -0.049 0.000 2.476 14 L HA 0.052 4.391 4.340 -0.002 0.000 0.264 14 L C 0.664 177.474 176.870 -0.100 0.000 1.224 14 L CA -0.171 54.624 54.840 -0.076 0.000 0.821 14 L CB 0.269 42.267 42.059 -0.101 0.000 1.101 14 L HN 0.126 nan 8.230 nan 0.000 0.488 15 D N -0.572 119.777 120.400 -0.086 0.000 2.449 15 D HA 0.133 4.772 4.640 -0.002 0.000 0.250 15 D C 0.494 176.735 176.300 -0.098 0.000 1.050 15 D CA -0.682 53.269 54.000 -0.081 0.000 1.024 15 D CB 0.627 41.398 40.800 -0.047 0.000 1.218 15 D HN 0.308 nan 8.370 nan 0.000 0.566 16 Q N 0.176 119.929 119.800 -0.079 0.000 2.065 16 Q HA -0.263 4.076 4.340 -0.002 0.000 0.213 16 Q C 1.916 177.880 176.000 -0.059 0.000 1.012 16 Q CA 2.322 58.083 55.803 -0.070 0.000 0.876 16 Q CB -1.101 27.614 28.738 -0.039 0.000 0.954 16 Q HN 0.667 nan 8.270 nan 0.000 0.413 17 S N 0.403 116.078 115.700 -0.042 0.000 2.359 17 S HA -0.242 4.227 4.470 -0.002 0.000 0.222 17 S C 1.924 176.503 174.600 -0.035 0.000 1.038 17 S CA 1.885 60.066 58.200 -0.031 0.000 1.051 17 S CB -0.082 63.104 63.200 -0.024 0.000 0.944 17 S HN 0.458 nan 8.310 nan 0.000 0.433 18 Q N -0.176 119.598 119.800 -0.044 0.000 2.224 18 Q HA -0.006 4.333 4.340 -0.002 0.000 0.203 18 Q C 2.138 178.106 176.000 -0.053 0.000 0.970 18 Q CA 1.124 56.902 55.803 -0.043 0.000 0.865 18 Q CB -0.211 28.500 28.738 -0.045 0.000 0.922 18 Q HN 0.428 nan 8.270 nan 0.000 0.445 19 L N 0.411 121.583 121.223 -0.086 0.000 1.973 19 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 19 L C 2.307 179.154 176.870 -0.039 0.000 1.073 19 L CA 1.912 56.688 54.840 -0.107 0.000 0.746 19 L CB -0.890 41.045 42.059 -0.207 0.000 0.891 19 L HN 0.155 nan 8.230 nan 0.000 0.433 20 A N -0.923 121.878 122.820 -0.032 0.000 1.997 20 A HA -0.262 4.057 4.320 -0.002 0.000 0.221 20 A C 2.210 179.800 177.584 0.010 0.000 1.172 20 A CA 2.203 54.239 52.037 -0.002 0.000 0.645 20 A CB -0.977 18.020 19.000 -0.005 0.000 0.813 20 A HN 0.442 nan 8.150 nan 0.000 0.454 21 L N -0.314 120.909 121.223 -0.000 0.000 1.988 21 L HA -0.108 4.231 4.340 -0.002 0.000 0.207 21 L C 2.239 179.119 176.870 0.017 0.000 1.071 21 L CA 2.378 57.221 54.840 0.006 0.000 0.744 21 L CB -0.702 41.355 42.059 -0.004 0.000 0.893 21 L HN 0.345 nan 8.230 nan 0.000 0.433 22 E N 0.297 120.505 120.200 0.015 0.000 2.097 22 E HA -0.272 4.077 4.350 -0.002 0.000 0.196 22 E C 2.181 178.820 176.600 0.066 0.000 1.000 22 E CA 1.424 57.841 56.400 0.029 0.000 0.804 22 E CB -0.282 29.432 29.700 0.024 0.000 0.740 22 E HN 0.563 nan 8.360 nan 0.000 0.454 23 K N 0.424 120.878 120.400 0.090 0.000 2.152 23 K HA -0.190 4.129 4.320 -0.002 0.000 0.206 23 K C 2.120 178.807 176.600 0.144 0.000 1.048 23 K CA 1.136 57.521 56.287 0.163 0.000 0.933 23 K CB -0.031 32.545 32.500 0.126 0.000 0.721 23 K HN -0.020 nan 8.250 nan 0.000 0.447 24 E N 1.258 121.506 120.200 0.080 0.000 2.028 24 E HA -0.081 4.268 4.350 -0.002 0.000 0.191 24 E C 1.800 178.424 176.600 0.039 0.000 0.988 24 E CA 1.026 57.461 56.400 0.057 0.000 0.799 24 E CB -0.119 29.602 29.700 0.034 0.000 0.755 24 E HN 0.181 nan 8.360 nan 0.000 0.447 25 I N 0.454 121.040 120.570 0.026 0.000 2.208 25 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 25 I C 2.291 178.404 176.117 -0.007 0.000 1.097 25 I CA 1.093 62.398 61.300 0.008 0.000 1.363 25 I CB -0.343 37.660 38.000 0.005 0.000 1.051 25 I HN 0.176 nan 8.210 nan 0.000 0.413 26 I N 0.231 120.795 120.570 -0.010 0.000 2.142 26 I HA -0.354 3.816 4.170 -0.002 0.000 0.240 26 I C 2.735 178.765 176.117 -0.144 0.000 1.078 26 I CA 1.587 62.834 61.300 -0.088 0.000 1.343 26 I CB -0.484 37.459 38.000 -0.095 0.000 1.046 26 I HN 0.350 nan 8.210 nan 0.000 0.405 27 Q N 1.073 120.838 119.800 -0.058 0.000 2.061 27 Q HA -0.220 4.119 4.340 -0.002 0.000 0.204 27 Q C 2.404 178.391 176.000 -0.021 0.000 0.984 27 Q CA 1.627 57.414 55.803 -0.027 0.000 0.846 27 Q CB 0.019 28.828 28.738 0.119 0.000 0.902 27 Q HN 0.395 nan 8.270 nan 0.000 0.421 28 R N -0.365 120.132 120.500 -0.003 0.000 2.120 28 R HA -0.090 4.249 4.340 -0.002 0.000 0.234 28 R C 2.237 178.530 176.300 -0.012 0.000 1.123 28 R CA 0.904 57.001 56.100 -0.006 0.000 0.975 28 R CB -0.276 30.021 30.300 -0.003 0.000 0.866 28 R HN 0.292 nan 8.270 nan 0.000 0.446 29 A N 1.460 124.275 122.820 -0.008 0.000 1.873 29 A HA -0.070 4.249 4.320 -0.002 0.000 0.215 29 A C 2.403 180.051 177.584 0.106 0.000 1.186 29 A CA 1.538 53.597 52.037 0.036 0.000 0.616 29 A CB -0.554 18.466 19.000 0.034 0.000 0.823 29 A HN 0.359 nan 8.150 nan 0.000 0.442 30 A N 0.077 122.910 122.820 0.021 0.000 1.865 30 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 30 A C 1.863 179.489 177.584 0.071 0.000 1.191 30 A CA 1.746 53.799 52.037 0.027 0.000 0.623 30 A CB -0.725 18.209 19.000 -0.110 0.000 0.826 30 A HN 0.617 nan 8.150 nan 0.000 0.444 31 E N -0.587 119.624 120.200 0.020 0.000 2.267 31 E HA -0.224 4.125 4.350 -0.002 0.000 0.197 31 E C 1.762 178.355 176.600 -0.012 0.000 0.998 31 E CA 1.072 57.479 56.400 0.012 0.000 0.830 31 E CB -0.263 29.438 29.700 0.002 0.000 0.751 31 E HN 0.685 nan 8.360 nan 0.000 0.491 32 N N -0.314 118.361 118.700 -0.043 0.000 2.309 32 N HA -0.140 4.599 4.740 -0.002 0.000 0.182 32 N C 0.484 175.810 175.510 -0.307 0.000 1.018 32 N CA 0.895 53.834 53.050 -0.186 0.000 0.876 32 N CB 0.082 38.412 38.487 -0.262 0.000 0.972 32 N HN 0.178 nan 8.380 nan 0.000 0.434 33 Y N -1.151 119.124 120.300 -0.041 0.000 2.571 33 Y HA 0.326 4.875 4.550 -0.001 0.000 0.275 33 Y C 1.541 177.424 175.900 -0.029 0.000 1.179 33 Y CA 0.124 58.200 58.100 -0.039 0.000 1.242 33 Y CB 0.422 38.849 38.460 -0.056 0.000 1.126 33 Y HN 0.092 nan 8.280 nan 0.000 0.524 34 G N -0.098 108.739 108.800 0.062 0.000 2.176 34 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.253 34 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.253 34 G C 0.425 175.356 174.900 0.052 0.000 0.979 34 G CA -0.092 45.036 45.100 0.047 0.000 0.641 34 G HN 0.606 nan 8.290 nan 0.000 0.530 35 A N 0.353 123.208 122.820 0.059 0.000 2.407 35 A HA 0.678 4.997 4.320 -0.002 0.000 0.248 35 A C 0.664 178.270 177.584 0.036 0.000 1.082 35 A CA 0.007 52.072 52.037 0.047 0.000 0.785 35 A CB 0.329 19.345 19.000 0.028 0.000 1.020 35 A HN 0.377 nan 8.150 nan 0.000 0.489 36 R N 2.277 122.801 120.500 0.040 0.000 2.239 36 R HA 0.316 4.655 4.340 -0.002 0.000 0.332 36 R C -1.168 175.158 176.300 0.043 0.000 0.988 36 R CA -0.585 55.538 56.100 0.038 0.000 0.859 36 R CB 0.774 31.097 30.300 0.038 0.000 1.148 36 R HN 0.407 nan 8.270 nan 0.000 0.482 37 V N 4.336 124.280 119.914 0.049 0.000 2.415 37 V HA 0.006 4.125 4.120 -0.002 0.000 0.267 37 V C 1.394 177.525 176.094 0.062 0.000 1.042 37 V CA 0.373 62.715 62.300 0.069 0.000 1.000 37 V CB 0.470 32.361 31.823 0.114 0.000 1.015 37 V HN 0.697 nan 8.190 nan 0.000 0.478 38 E N 3.415 123.647 120.200 0.052 0.000 2.250 38 E HA 0.116 4.465 4.350 -0.002 0.000 0.192 38 E C 0.661 177.301 176.600 0.067 0.000 0.986 38 E CA 0.356 56.793 56.400 0.061 0.000 0.849 38 E CB 0.606 30.350 29.700 0.073 0.000 0.797 38 E HN 0.583 nan 8.360 nan 0.000 0.482 39 K N 0.508 120.934 120.400 0.043 0.000 2.569 39 K HA 0.318 4.637 4.320 -0.002 0.000 0.259 39 K C -1.979 174.604 176.600 -0.028 0.000 0.932 39 K CA -0.374 55.941 56.287 0.047 0.000 0.833 39 K CB 2.313 34.896 32.500 0.137 0.000 1.340 39 K HN -0.179 nan 8.250 nan 0.000 0.429 40 V N 2.399 122.279 119.914 -0.057 0.000 2.531 40 V HA 0.490 4.609 4.120 -0.002 0.000 0.301 40 V C -1.057 174.969 176.094 -0.114 0.000 1.034 40 V CA -0.709 61.442 62.300 -0.249 0.000 0.865 40 V CB 1.662 33.294 31.823 -0.318 0.000 0.995 40 V HN 0.789 nan 8.190 nan 0.000 0.424 41 E N 2.304 122.469 120.200 -0.058 0.000 2.275 41 E HA 0.465 4.814 4.350 -0.002 0.000 0.270 41 E C -1.024 175.571 176.600 -0.008 0.000 0.882 41 E CA -0.493 55.898 56.400 -0.015 0.000 0.758 41 E CB 1.980 31.664 29.700 -0.026 0.000 1.195 41 E HN 0.715 nan 8.360 nan 0.000 0.419 42 E N 3.947 124.144 120.200 -0.005 0.000 2.130 42 E HA 0.147 4.496 4.350 -0.002 0.000 0.284 42 E C 0.224 176.792 176.600 -0.052 0.000 1.018 42 E CA -0.180 56.244 56.400 0.039 0.000 0.817 42 E CB 0.958 30.748 29.700 0.150 0.000 1.078 42 E HN 0.379 nan 8.360 nan 0.000 0.396 43 L N 2.645 123.801 121.223 -0.111 0.000 2.477 43 L HA 0.198 4.537 4.340 -0.002 0.000 0.220 43 L C 1.106 177.807 176.870 -0.281 0.000 1.106 43 L CA 0.865 55.605 54.840 -0.168 0.000 0.851 43 L CB -0.515 41.469 42.059 -0.125 0.000 0.994 43 L HN 0.811 nan 8.230 nan 0.000 0.462 44 G N -0.590 107.865 108.800 -0.574 0.000 2.627 44 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.214 44 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.214 44 G C -0.604 173.992 174.900 -0.507 0.000 1.331 44 G CA -0.689 44.010 45.100 -0.669 0.000 0.891 44 G HN 0.008 nan 8.290 nan 0.000 0.539 45 L N 0.744 121.853 121.223 -0.190 0.000 2.367 45 L HA 0.587 4.926 4.340 -0.002 0.000 0.275 45 L C 1.172 177.996 176.870 -0.077 0.000 1.129 45 L CA -0.079 54.754 54.840 -0.013 0.000 0.839 45 L CB 0.647 42.753 42.059 0.078 0.000 1.133 45 L HN 0.601 nan 8.230 nan 0.000 0.453 46 R N 2.286 122.768 120.500 -0.031 0.000 2.808 46 R HA 0.484 4.823 4.340 -0.002 0.000 0.272 46 R C -0.879 175.420 176.300 -0.001 0.000 0.995 46 R CA -1.187 54.817 56.100 -0.161 0.000 0.917 46 R CB 1.862 31.784 30.300 -0.631 0.000 1.217 46 R HN 0.339 nan 8.270 nan 0.000 0.471 47 R N 2.644 123.122 120.500 -0.037 0.000 2.196 47 R HA 0.262 4.601 4.340 -0.002 0.000 0.340 47 R C -0.368 175.943 176.300 0.019 0.000 1.043 47 R CA -0.320 55.785 56.100 0.008 0.000 0.883 47 R CB -0.058 30.237 30.300 -0.008 0.000 1.078 47 R HN 0.555 nan 8.270 nan 0.000 0.462 48 L N 2.917 124.172 121.223 0.053 0.000 2.499 48 L HA -0.053 4.286 4.340 -0.002 0.000 0.281 48 L C 1.822 178.671 176.870 -0.034 0.000 1.234 48 L CA 0.189 55.036 54.840 0.011 0.000 0.839 48 L CB 0.311 42.334 42.059 -0.060 0.000 1.104 48 L HN 0.652 nan 8.230 nan 0.000 0.500 49 A N 2.882 125.653 122.820 -0.082 0.000 1.972 49 A HA -0.087 4.232 4.320 -0.002 0.000 0.219 49 A C 0.359 178.005 177.584 0.103 0.000 1.169 49 A CA 1.389 53.431 52.037 0.008 0.000 0.635 49 A CB -0.390 18.641 19.000 0.052 0.000 0.810 49 A HN 0.728 nan 8.150 nan 0.000 0.446 50 Y N -4.677 115.653 120.300 0.050 0.000 2.552 50 Y HA 0.668 5.217 4.550 -0.002 0.000 0.337 50 Y C -3.500 172.424 175.900 0.040 0.000 1.094 50 Y CA -3.891 54.232 58.100 0.038 0.000 1.028 50 Y CB -0.006 38.472 38.460 0.030 0.000 1.321 50 Y HN -0.175 nan 8.280 nan 0.000 0.456 51 P HA 0.309 nan 4.420 nan 0.000 0.268 51 P C -0.802 176.595 177.300 0.162 0.000 1.205 51 P CA 0.274 63.444 63.100 0.117 0.000 0.771 51 P CB 0.778 32.538 31.700 0.101 0.000 0.858 52 I N 1.684 122.300 120.570 0.078 0.000 2.447 52 I HA 0.452 4.621 4.170 -0.002 0.000 0.287 52 I C 0.118 176.266 176.117 0.051 0.000 1.023 52 I CA -0.858 60.492 61.300 0.084 0.000 1.083 52 I CB 1.555 39.574 38.000 0.032 0.000 1.245 52 I HN 0.505 nan 8.210 nan 0.000 0.434 53 A N 5.782 128.635 122.820 0.054 0.000 2.914 53 A HA -0.185 4.134 4.320 -0.002 0.000 0.280 53 A C 0.885 178.490 177.584 0.035 0.000 1.447 53 A CA 0.651 52.709 52.037 0.036 0.000 0.759 53 A CB -1.440 17.574 19.000 0.024 0.000 1.034 53 A HN 0.806 nan 8.150 nan 0.000 0.529 54 K N -1.523 118.904 120.400 0.044 0.000 3.069 54 K HA -0.207 4.112 4.320 -0.002 0.000 0.267 54 K C -0.452 176.171 176.600 0.037 0.000 1.082 54 K CA 1.585 57.896 56.287 0.040 0.000 0.782 54 K CB -1.614 30.904 32.500 0.030 0.000 1.230 54 K HN 1.026 nan 8.250 nan 0.000 0.488 55 D N -0.164 120.260 120.400 0.040 0.000 2.686 55 D HA 0.215 4.854 4.640 -0.002 0.000 0.249 55 D C -1.871 174.452 176.300 0.038 0.000 1.260 55 D CA -1.741 52.281 54.000 0.036 0.000 0.910 55 D CB 1.668 42.486 40.800 0.032 0.000 1.323 55 D HN -0.152 nan 8.370 nan 0.000 0.561 56 P HA -0.006 nan 4.420 nan 0.000 0.245 56 P C -0.041 177.285 177.300 0.043 0.000 1.212 56 P CA 0.395 63.518 63.100 0.039 0.000 0.774 56 P CB 0.869 32.593 31.700 0.039 0.000 0.999 57 Q N -0.456 119.376 119.800 0.053 0.000 2.301 57 Q HA 0.680 5.019 4.340 -0.002 0.000 0.267 57 Q C -0.187 175.873 176.000 0.099 0.000 1.035 57 Q CA -0.745 55.106 55.803 0.081 0.000 0.856 57 Q CB 2.312 31.095 28.738 0.076 0.000 1.337 57 Q HN 0.015 nan 8.270 nan 0.000 0.450 58 G N 0.434 109.337 108.800 0.172 0.000 2.742 58 G HA2 0.353 4.312 3.960 -0.002 0.000 0.296 58 G HA3 0.353 4.312 3.960 -0.002 0.000 0.296 58 G C -2.389 172.684 174.900 0.289 0.000 1.436 58 G CA -0.456 44.738 45.100 0.156 0.000 0.928 58 G HN 0.479 nan 8.290 nan 0.000 0.520 59 Y N 1.392 121.750 120.300 0.096 0.000 2.341 59 Y HA 0.665 5.214 4.550 -0.001 0.000 0.340 59 Y C -0.801 175.178 175.900 0.132 0.000 0.997 59 Y CA -0.904 57.294 58.100 0.163 0.000 1.149 59 Y CB 0.711 39.218 38.460 0.077 0.000 1.171 59 Y HN 0.323 nan 8.280 nan 0.000 0.494 60 F N 6.328 126.103 119.950 -0.292 0.000 2.394 60 F HA 0.484 5.010 4.527 -0.001 0.000 0.340 60 F C -0.511 175.252 175.800 -0.061 0.000 1.105 60 F CA -0.641 57.288 58.000 -0.118 0.000 1.124 60 F CB 0.798 39.730 39.000 -0.115 0.000 1.145 60 F HN 0.288 nan 8.300 nan 0.000 0.505 61 L N 2.335 123.678 121.223 0.199 0.000 2.362 61 L HA 0.463 4.802 4.340 -0.002 0.000 0.271 61 L C -1.450 175.575 176.870 0.258 0.000 1.002 61 L CA -0.796 54.156 54.840 0.188 0.000 0.818 61 L CB 2.299 44.493 42.059 0.225 0.000 1.298 61 L HN 0.717 nan 8.230 nan 0.000 0.420 62 W N 2.955 124.208 121.300 -0.079 0.000 2.839 62 W HA 0.565 5.225 4.660 -0.001 0.000 0.334 62 W C -1.785 174.638 176.519 -0.161 0.000 1.064 62 W CA -0.523 56.807 57.345 -0.025 0.000 1.236 62 W CB 1.205 30.635 29.460 -0.050 0.000 1.405 62 W HN 0.204 nan 8.180 nan 0.000 0.478 63 Y N 3.821 123.721 120.300 -0.665 0.000 2.425 63 Y HA 0.325 4.874 4.550 -0.002 0.000 0.344 63 Y C -0.152 175.141 175.900 -1.013 0.000 0.969 63 Y CA -1.004 56.713 58.100 -0.639 0.000 1.052 63 Y CB 2.364 40.643 38.460 -0.302 0.000 1.215 63 Y HN 0.402 nan 8.280 nan 0.000 0.451 64 Q N 3.801 123.198 119.800 -0.671 0.000 2.348 64 Q HA 0.704 5.043 4.340 -0.002 0.000 0.265 64 Q C -1.509 174.419 176.000 -0.119 0.000 0.998 64 Q CA -0.779 54.752 55.803 -0.452 0.000 0.831 64 Q CB 1.331 29.917 28.738 -0.253 0.000 1.251 64 Q HN 0.670 nan 8.270 nan 0.000 0.456 65 V N 0.412 120.300 119.914 -0.044 0.000 3.102 65 V HA 0.684 4.803 4.120 -0.002 0.000 0.312 65 V C -1.294 174.842 176.094 0.069 0.000 1.135 65 V CA -0.939 61.376 62.300 0.026 0.000 1.022 65 V CB 2.072 33.909 31.823 0.022 0.000 1.056 65 V HN 0.878 nan 8.190 nan 0.000 0.436 66 E N 3.327 123.568 120.200 0.069 0.000 2.191 66 E HA 0.757 5.106 4.350 -0.002 0.000 0.263 66 E C -0.888 175.770 176.600 0.097 0.000 0.881 66 E CA -0.753 55.691 56.400 0.073 0.000 0.757 66 E CB 1.660 31.385 29.700 0.041 0.000 1.147 66 E HN 0.965 nan 8.360 nan 0.000 0.414 67 M N 1.722 121.414 119.600 0.155 0.000 2.644 67 M HA 0.584 5.063 4.480 -0.002 0.000 0.273 67 M C -2.893 173.500 176.300 0.155 0.000 1.253 67 M CA -2.340 53.038 55.300 0.130 0.000 0.852 67 M CB 2.121 34.779 32.600 0.097 0.000 1.708 67 M HN 0.047 nan 8.290 nan 0.000 0.471 68 P HA 0.037 nan 4.420 nan 0.000 0.263 68 P C -0.113 177.247 177.300 0.100 0.000 1.195 68 P CA 0.288 63.443 63.100 0.092 0.000 0.762 68 P CB 0.436 32.175 31.700 0.065 0.000 0.799 69 E N 2.257 122.537 120.200 0.134 0.000 2.153 69 E HA -0.259 4.091 4.350 -0.002 0.000 0.194 69 E C 0.473 177.087 176.600 0.023 0.000 0.988 69 E CA 1.265 57.742 56.400 0.129 0.000 0.811 69 E CB -0.495 29.316 29.700 0.183 0.000 0.746 69 E HN 0.308 nan 8.360 nan 0.000 0.466 70 D N 0.742 121.158 120.400 0.027 0.000 2.310 70 D HA -0.069 4.570 4.640 -0.002 0.000 0.212 70 D C 1.395 177.687 176.300 -0.013 0.000 0.965 70 D CA 0.749 54.753 54.000 0.007 0.000 0.879 70 D CB 0.007 40.819 40.800 0.020 0.000 0.921 70 D HN 0.298 nan 8.370 nan 0.000 0.510 71 R N -0.286 120.204 120.500 -0.017 0.000 2.397 71 R HA 0.154 4.493 4.340 -0.002 0.000 0.241 71 R C 1.814 178.005 176.300 -0.182 0.000 0.914 71 R CA -0.051 56.030 56.100 -0.032 0.000 1.071 71 R CB 0.727 31.085 30.300 0.096 0.000 1.116 71 R HN 0.027 nan 8.270 nan 0.000 0.524 72 V N 1.821 121.610 119.914 -0.207 0.000 2.255 72 V HA -0.323 3.796 4.120 -0.002 0.000 0.247 72 V C 2.207 178.107 176.094 -0.324 0.000 1.051 72 V CA 2.025 64.132 62.300 -0.323 0.000 1.018 72 V CB -0.635 30.918 31.823 -0.450 0.000 0.641 72 V HN 0.482 nan 8.190 nan 0.000 0.445 73 N N -0.073 118.482 118.700 -0.243 0.000 2.149 73 N HA -0.234 4.505 4.740 -0.002 0.000 0.188 73 N C 1.530 176.896 175.510 -0.240 0.000 1.019 73 N CA 1.721 54.649 53.050 -0.203 0.000 0.857 73 N CB -0.077 38.331 38.487 -0.132 0.000 0.997 73 N HN 0.508 nan 8.380 nan 0.000 0.426 74 D N 0.694 120.921 120.400 -0.289 0.000 2.097 74 D HA -0.104 4.535 4.640 -0.002 0.000 0.195 74 D C 1.882 177.815 176.300 -0.611 0.000 0.989 74 D CA 1.065 54.861 54.000 -0.340 0.000 0.827 74 D CB -0.440 40.213 40.800 -0.246 0.000 0.966 74 D HN 0.365 nan 8.370 nan 0.000 0.456 75 A N 1.232 123.463 122.820 -0.981 0.000 1.908 75 A HA -0.090 4.229 4.320 -0.002 0.000 0.218 75 A C 2.335 179.670 177.584 -0.415 0.000 1.181 75 A CA 2.367 53.841 52.037 -0.939 0.000 0.627 75 A CB -0.689 17.866 19.000 -0.742 0.000 0.818 75 A HN 0.249 nan 8.150 nan 0.000 0.445 76 A N -0.643 121.978 122.820 -0.331 0.000 1.877 76 A HA -0.150 4.169 4.320 -0.002 0.000 0.216 76 A C 2.280 179.768 177.584 -0.160 0.000 1.186 76 A CA 1.603 53.511 52.037 -0.215 0.000 0.620 76 A CB -0.518 18.368 19.000 -0.189 0.000 0.822 76 A HN 0.508 nan 8.150 nan 0.000 0.443 77 R N -0.406 120.000 120.500 -0.158 0.000 2.083 77 R HA -0.201 4.138 4.340 -0.002 0.000 0.237 77 R C 2.283 178.535 176.300 -0.079 0.000 1.137 77 R CA 1.905 57.944 56.100 -0.101 0.000 0.951 77 R CB -0.298 29.950 30.300 -0.088 0.000 0.851 77 R HN 0.769 nan 8.270 nan 0.000 0.434 78 E N 0.383 120.529 120.200 -0.090 0.000 2.085 78 E HA -0.203 4.146 4.350 -0.002 0.000 0.194 78 E C 2.043 178.620 176.600 -0.038 0.000 0.994 78 E CA 1.251 57.632 56.400 -0.032 0.000 0.801 78 E CB -0.093 29.628 29.700 0.034 0.000 0.743 78 E HN 0.355 nan 8.360 nan 0.000 0.453 79 L N 0.177 121.357 121.223 -0.072 0.000 2.141 79 L HA -0.090 4.249 4.340 -0.002 0.000 0.209 79 L C 2.613 179.449 176.870 -0.057 0.000 1.094 79 L CA 0.875 55.674 54.840 -0.069 0.000 0.763 79 L CB -0.269 41.727 42.059 -0.106 0.000 0.908 79 L HN 0.107 nan 8.230 nan 0.000 0.437 80 R N 0.404 120.869 120.500 -0.059 0.000 2.235 80 R HA -0.056 4.283 4.340 -0.002 0.000 0.213 80 R C 2.123 178.405 176.300 -0.030 0.000 1.059 80 R CA 1.008 57.081 56.100 -0.045 0.000 0.997 80 R CB -0.239 30.034 30.300 -0.045 0.000 0.884 80 R HN 0.514 nan 8.270 nan 0.000 0.462 81 I N -1.383 119.171 120.570 -0.026 0.000 3.251 81 I HA 0.025 4.194 4.170 -0.002 0.000 0.277 81 I C 0.312 176.421 176.117 -0.014 0.000 1.268 81 I CA -0.029 61.261 61.300 -0.017 0.000 1.449 81 I CB -0.023 37.970 38.000 -0.012 0.000 1.083 81 I HN -0.179 nan 8.210 nan 0.000 0.464 82 R N 2.657 123.147 120.500 -0.016 0.000 2.640 82 R HA -0.021 4.319 4.340 -0.002 0.000 0.270 82 R C 0.596 176.889 176.300 -0.012 0.000 1.024 82 R CA 0.265 56.357 56.100 -0.013 0.000 1.085 82 R CB 0.205 30.496 30.300 -0.016 0.000 0.963 82 R HN 0.357 nan 8.270 nan 0.000 0.426 83 D N 1.510 121.905 120.400 -0.009 0.000 2.117 83 D HA -0.123 4.516 4.640 -0.002 0.000 0.197 83 D C 0.828 177.123 176.300 -0.008 0.000 0.987 83 D CA 1.253 55.249 54.000 -0.007 0.000 0.829 83 D CB 0.251 41.048 40.800 -0.005 0.000 0.961 83 D HN 0.433 nan 8.370 nan 0.000 0.460 84 N N 0.369 119.064 118.700 -0.009 0.000 2.461 84 N HA -0.025 4.714 4.740 -0.002 0.000 0.188 84 N C -0.018 175.485 175.510 -0.012 0.000 1.134 84 N CA 0.086 53.131 53.050 -0.009 0.000 0.878 84 N CB 0.961 39.442 38.487 -0.009 0.000 0.972 84 N HN 0.007 nan 8.380 nan 0.000 0.456 85 V N 2.709 122.612 119.914 -0.017 0.000 2.353 85 V HA 0.174 4.293 4.120 -0.002 0.000 0.264 85 V C 1.331 177.403 176.094 -0.036 0.000 1.049 85 V CA -0.364 61.919 62.300 -0.028 0.000 0.896 85 V CB 1.433 33.238 31.823 -0.031 0.000 1.025 85 V HN 0.037 nan 8.190 nan 0.000 0.475 86 R N 3.171 123.640 120.500 -0.053 0.000 2.127 86 R HA 0.214 4.553 4.340 -0.002 0.000 0.217 86 R C 0.920 177.182 176.300 -0.062 0.000 1.074 86 R CA 0.529 56.597 56.100 -0.054 0.000 0.991 86 R CB 0.148 30.406 30.300 -0.070 0.000 0.895 86 R HN 0.583 nan 8.270 nan 0.000 0.450 87 R N -0.272 120.171 120.500 -0.095 0.000 2.594 87 R HA 0.338 4.677 4.340 -0.002 0.000 0.265 87 R C -1.907 174.340 176.300 -0.088 0.000 1.070 87 R CA -0.357 55.693 56.100 -0.084 0.000 0.909 87 R CB 2.021 32.254 30.300 -0.112 0.000 1.243 87 R HN -0.153 nan 8.270 nan 0.000 0.455 88 V N 4.564 124.444 119.914 -0.058 0.000 2.577 88 V HA 0.542 4.661 4.120 -0.002 0.000 0.303 88 V C -0.549 175.524 176.094 -0.036 0.000 1.042 88 V CA -0.648 61.618 62.300 -0.056 0.000 0.872 88 V CB 1.811 33.591 31.823 -0.072 0.000 0.998 88 V HN 0.796 nan 8.190 nan 0.000 0.423 89 M N 5.625 125.214 119.600 -0.018 0.000 2.213 89 M HA 0.673 5.152 4.480 -0.002 0.000 0.286 89 M C -2.046 174.258 176.300 0.008 0.000 1.008 89 M CA -0.445 54.860 55.300 0.008 0.000 0.937 89 M CB 1.862 34.490 32.600 0.047 0.000 1.600 89 M HN 0.442 nan 8.290 nan 0.000 0.450 90 V N 5.847 125.752 119.914 -0.016 0.000 2.384 90 V HA 0.670 4.789 4.120 -0.002 0.000 0.287 90 V C -0.417 175.708 176.094 0.051 0.000 1.020 90 V CA -0.651 61.635 62.300 -0.023 0.000 0.850 90 V CB 1.493 33.228 31.823 -0.147 0.000 0.987 90 V HN 0.697 nan 8.190 nan 0.000 0.436 91 V N 1.857 121.851 119.914 0.133 0.000 2.914 91 V HA 0.647 4.766 4.120 -0.002 0.000 0.314 91 V C -0.297 175.959 176.094 0.270 0.000 1.084 91 V CA -1.287 61.120 62.300 0.177 0.000 0.963 91 V CB 1.835 33.746 31.823 0.147 0.000 1.025 91 V HN 0.805 nan 8.190 nan 0.000 0.432 92 K N 2.130 122.663 120.400 0.222 0.000 2.350 92 K HA 0.306 4.625 4.320 -0.002 0.000 0.279 92 K C 0.396 177.022 176.600 0.043 0.000 1.027 92 K CA 0.114 56.451 56.287 0.083 0.000 0.969 92 K CB 0.968 33.476 32.500 0.014 0.000 0.954 92 K HN 1.011 nan 8.250 nan 0.000 0.474 93 S N 2.914 118.602 115.700 -0.020 0.000 2.549 93 S HA -0.007 4.462 4.470 -0.002 0.000 0.286 93 S C 0.599 175.218 174.600 0.030 0.000 1.314 93 S CA 0.115 58.342 58.200 0.046 0.000 1.062 93 S CB 0.849 64.069 63.200 0.033 0.000 0.865 93 S HN 0.782 nan 8.310 nan 0.000 0.498 94 Q N 2.650 122.488 119.800 0.064 0.000 2.481 94 Q HA 0.212 4.551 4.340 -0.002 0.000 0.219 94 Q C -0.194 175.816 176.000 0.017 0.000 0.920 94 Q CA 0.416 56.239 55.803 0.033 0.000 0.915 94 Q CB 0.370 29.132 28.738 0.040 0.000 1.057 94 Q HN 0.736 nan 8.270 nan 0.000 0.581 95 E N 2.267 122.480 120.200 0.023 0.000 2.873 95 E HA 0.237 4.586 4.350 -0.002 0.000 0.232 95 E C -2.498 174.081 176.600 -0.035 0.000 1.123 95 E CA -1.486 54.896 56.400 -0.031 0.000 0.809 95 E CB 1.293 30.948 29.700 -0.075 0.000 1.366 95 E HN 0.179 nan 8.360 nan 0.000 0.400 96 P HA -0.030 nan 4.420 nan 0.000 0.266 96 P C -0.500 176.828 177.300 0.046 0.000 1.195 96 P CA 0.184 63.351 63.100 0.112 0.000 0.768 96 P CB 0.547 32.302 31.700 0.092 0.000 0.838 97 F N 1.295 121.335 119.950 0.149 0.000 2.443 97 F HA 0.082 4.608 4.527 -0.001 0.000 0.353 97 F C 1.865 177.718 175.800 0.089 0.000 1.101 97 F CA -0.077 57.994 58.000 0.120 0.000 1.226 97 F CB 0.559 39.669 39.000 0.185 0.000 1.140 97 F HN 0.199 nan 8.300 nan 0.000 0.557 98 L N 2.357 123.685 121.223 0.174 0.000 2.185 98 L HA 0.416 4.756 4.340 -0.002 0.000 0.198 98 L C 0.782 177.737 176.870 0.142 0.000 1.079 98 L CA 0.627 55.538 54.840 0.119 0.000 0.780 98 L CB -0.291 41.801 42.059 0.055 0.000 0.955 98 L HN 0.740 nan 8.230 nan 0.000 0.462 99 A N 0.000 122.911 122.820 0.151 0.000 2.254 99 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 99 A CA 0.000 nan 52.037 nan 0.000 0.836 99 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 99 A HN 0.000 nan 8.150 nan 0.000 0.486