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 1ris_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPF 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 0.000 176.315 176.300 0.024 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 R N 2.031 122.546 120.500 0.026 0.000 2.771 2 R HA 0.684 5.023 4.340 -0.002 0.000 0.274 2 R C -1.097 175.048 176.300 -0.258 0.000 0.987 2 R CA -1.179 54.835 56.100 -0.143 0.000 0.908 2 R CB 2.844 33.008 30.300 -0.226 0.000 1.213 2 R HN 0.696 nan 8.270 nan 0.000 0.468 3 R N 1.889 122.177 120.500 -0.354 0.000 2.312 3 R HA 0.348 4.687 4.340 -0.002 0.000 0.311 3 R C -1.254 174.769 176.300 -0.462 0.000 1.004 3 R CA -0.121 55.828 56.100 -0.251 0.000 0.902 3 R CB 0.634 30.862 30.300 -0.120 0.000 1.073 3 R HN 0.498 nan 8.270 nan 0.000 0.457 4 Y N 0.906 121.194 120.300 -0.020 0.000 2.605 4 Y HA 0.318 4.867 4.550 -0.002 0.000 0.343 4 Y C -0.353 175.498 175.900 -0.082 0.000 1.036 4 Y CA -0.902 57.178 58.100 -0.032 0.000 1.065 4 Y CB 2.248 40.681 38.460 -0.044 0.000 1.288 4 Y HN 0.470 nan 8.280 nan 0.000 0.481 5 E N 1.201 121.464 120.200 0.105 0.000 2.158 5 E HA 0.548 4.897 4.350 -0.002 0.000 0.271 5 E C -1.508 175.050 176.600 -0.070 0.000 0.911 5 E CA -0.745 55.590 56.400 -0.107 0.000 0.767 5 E CB 2.177 31.917 29.700 0.068 0.000 1.120 5 E HN 0.246 nan 8.360 nan 0.000 0.405 6 V N 4.125 123.938 119.914 -0.169 0.000 2.370 6 V HA 0.246 4.365 4.120 -0.002 0.000 0.283 6 V C -0.222 175.889 176.094 0.027 0.000 1.023 6 V CA -0.876 61.389 62.300 -0.058 0.000 0.857 6 V CB 1.192 32.960 31.823 -0.092 0.000 0.985 6 V HN 0.619 nan 8.190 nan 0.000 0.443 7 N N 5.700 124.448 118.700 0.079 0.000 2.476 7 N HA 0.500 5.239 4.740 -0.002 0.000 0.257 7 N C -1.171 174.362 175.510 0.039 0.000 0.970 7 N CA -0.464 52.671 53.050 0.142 0.000 0.938 7 N CB 2.239 40.830 38.487 0.174 0.000 1.144 7 N HN 0.421 nan 8.380 nan 0.000 0.500 8 I N 2.365 122.958 120.570 0.038 0.000 2.433 8 I HA 0.363 4.532 4.170 -0.002 0.000 0.292 8 I C 0.061 176.069 176.117 -0.181 0.000 1.001 8 I CA -0.837 60.446 61.300 -0.028 0.000 1.119 8 I CB 1.779 39.828 38.000 0.082 0.000 1.289 8 I HN 0.020 nan 8.210 nan 0.000 0.438 9 V N 7.114 126.864 119.914 -0.273 0.000 2.384 9 V HA 0.481 4.600 4.120 -0.002 0.000 0.287 9 V C 0.215 176.223 176.094 -0.143 0.000 1.020 9 V CA -0.518 61.536 62.300 -0.409 0.000 0.850 9 V CB 2.077 33.548 31.823 -0.586 0.000 0.987 9 V HN 0.472 nan 8.190 nan 0.000 0.436 10 L N 3.032 124.244 121.223 -0.018 0.000 2.334 10 L HA 0.552 4.890 4.340 -0.002 0.000 0.270 10 L C 0.546 177.457 176.870 0.067 0.000 1.018 10 L CA -0.933 53.936 54.840 0.048 0.000 0.811 10 L CB 1.267 43.392 42.059 0.110 0.000 1.271 10 L HN 0.586 nan 8.230 nan 0.000 0.443 11 N N 3.339 122.059 118.700 0.034 0.000 2.223 11 N HA -0.069 4.670 4.740 -0.002 0.000 0.271 11 N C -1.644 173.897 175.510 0.051 0.000 1.315 11 N CA -0.746 52.322 53.050 0.031 0.000 0.835 11 N CB 0.763 39.254 38.487 0.007 0.000 1.066 11 N HN 0.357 nan 8.380 nan 0.000 0.486 12 P HA -0.039 nan 4.420 nan 0.000 0.233 12 P C -0.342 176.979 177.300 0.034 0.000 1.167 12 P CA 0.835 63.999 63.100 0.106 0.000 0.770 12 P CB 0.337 32.109 31.700 0.120 0.000 0.837 13 N N 0.026 118.730 118.700 0.006 0.000 2.321 13 N HA 0.177 4.915 4.740 -0.002 0.000 0.242 13 N C 0.255 175.744 175.510 -0.035 0.000 1.141 13 N CA -0.040 53.004 53.050 -0.010 0.000 0.864 13 N CB 0.495 38.983 38.487 0.001 0.000 1.100 13 N HN 0.270 nan 8.380 nan 0.000 0.510 14 L N 1.135 122.316 121.223 -0.070 0.000 2.334 14 L HA 0.206 4.545 4.340 -0.002 0.000 0.277 14 L C 0.496 177.308 176.870 -0.096 0.000 1.075 14 L CA -0.878 53.912 54.840 -0.082 0.000 0.804 14 L CB 0.793 42.789 42.059 -0.105 0.000 1.174 14 L HN 0.137 nan 8.230 nan 0.000 0.438 15 D N 0.123 120.482 120.400 -0.069 0.000 2.383 15 D HA -0.010 4.628 4.640 -0.002 0.000 0.248 15 D C 0.826 177.080 176.300 -0.077 0.000 1.170 15 D CA -0.610 53.352 54.000 -0.063 0.000 0.977 15 D CB 0.547 41.324 40.800 -0.039 0.000 1.120 15 D HN 0.612 nan 8.370 nan 0.000 0.481 16 Q N 0.241 120.003 119.800 -0.063 0.000 2.181 16 Q HA -0.246 4.093 4.340 -0.002 0.000 0.205 16 Q C 1.371 177.346 176.000 -0.043 0.000 0.980 16 Q CA 2.076 57.844 55.803 -0.059 0.000 0.862 16 Q CB -0.258 28.459 28.738 -0.036 0.000 0.905 16 Q HN 0.565 nan 8.270 nan 0.000 0.429 17 S N -0.516 115.165 115.700 -0.032 0.000 2.446 17 S HA -0.068 4.401 4.470 -0.002 0.000 0.225 17 S C 1.800 176.385 174.600 -0.025 0.000 1.016 17 S CA 0.635 58.821 58.200 -0.022 0.000 0.943 17 S CB -0.014 63.177 63.200 -0.015 0.000 0.786 17 S HN 0.477 nan 8.310 nan 0.000 0.508 18 Q N 0.447 120.226 119.800 -0.035 0.000 2.079 18 Q HA 0.093 4.432 4.340 -0.002 0.000 0.200 18 Q C 2.203 178.178 176.000 -0.041 0.000 0.974 18 Q CA 1.022 56.804 55.803 -0.035 0.000 0.840 18 Q CB -0.274 28.439 28.738 -0.041 0.000 0.898 18 Q HN 0.400 nan 8.270 nan 0.000 0.430 19 L N 0.556 121.738 121.223 -0.068 0.000 2.017 19 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 19 L C 2.185 179.040 176.870 -0.025 0.000 1.073 19 L CA 1.995 56.786 54.840 -0.082 0.000 0.745 19 L CB -1.048 40.912 42.059 -0.165 0.000 0.894 19 L HN 0.199 nan 8.230 nan 0.000 0.432 20 A N -0.250 122.560 122.820 -0.016 0.000 1.933 20 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 20 A C 2.190 179.783 177.584 0.014 0.000 1.175 20 A CA 1.717 53.758 52.037 0.008 0.000 0.628 20 A CB -0.723 18.280 19.000 0.005 0.000 0.814 20 A HN 0.478 nan 8.150 nan 0.000 0.444 21 L N -0.212 121.013 121.223 0.004 0.000 2.017 21 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 21 L C 2.163 179.040 176.870 0.012 0.000 1.073 21 L CA 2.324 57.168 54.840 0.006 0.000 0.745 21 L CB -0.573 41.485 42.059 -0.002 0.000 0.894 21 L HN 0.326 nan 8.230 nan 0.000 0.432 22 E N 0.188 120.394 120.200 0.011 0.000 2.110 22 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 22 E C 2.188 178.812 176.600 0.040 0.000 0.988 22 E CA 1.195 57.606 56.400 0.019 0.000 0.804 22 E CB -0.230 29.482 29.700 0.019 0.000 0.745 22 E HN 0.578 nan 8.360 nan 0.000 0.458 23 K N 0.629 121.066 120.400 0.061 0.000 2.057 23 K HA -0.140 4.179 4.320 -0.002 0.000 0.207 23 K C 2.188 178.834 176.600 0.077 0.000 1.049 23 K CA 1.043 57.391 56.287 0.102 0.000 0.931 23 K CB -0.091 32.475 32.500 0.109 0.000 0.714 23 K HN 0.140 nan 8.250 nan 0.000 0.440 24 E N 0.711 120.939 120.200 0.048 0.000 2.110 24 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 24 E C 1.966 178.578 176.600 0.020 0.000 0.988 24 E CA 0.856 57.276 56.400 0.034 0.000 0.804 24 E CB 0.007 29.721 29.700 0.024 0.000 0.745 24 E HN 0.250 nan 8.360 nan 0.000 0.458 25 I N 0.602 121.180 120.570 0.013 0.000 2.315 25 I HA -0.256 3.913 4.170 -0.002 0.000 0.248 25 I C 2.156 178.265 176.117 -0.013 0.000 1.117 25 I CA 0.862 62.163 61.300 0.002 0.000 1.404 25 I CB -0.119 37.881 38.000 0.001 0.000 1.071 25 I HN 0.147 nan 8.210 nan 0.000 0.419 26 I N 0.210 120.767 120.570 -0.021 0.000 2.202 26 I HA -0.290 3.878 4.170 -0.002 0.000 0.242 26 I C 2.594 178.645 176.117 -0.111 0.000 1.091 26 I CA 1.377 62.625 61.300 -0.086 0.000 1.368 26 I CB -0.354 37.591 38.000 -0.092 0.000 1.058 26 I HN 0.270 nan 8.210 nan 0.000 0.410 27 Q N 0.203 119.976 119.800 -0.044 0.000 2.084 27 Q HA -0.252 4.087 4.340 -0.002 0.000 0.202 27 Q C 2.359 178.349 176.000 -0.017 0.000 0.978 27 Q CA 1.494 57.281 55.803 -0.026 0.000 0.844 27 Q CB -0.216 28.542 28.738 0.034 0.000 0.898 27 Q HN 0.399 nan 8.270 nan 0.000 0.426 28 R N 0.224 120.722 120.500 -0.003 0.000 2.092 28 R HA -0.091 4.248 4.340 -0.002 0.000 0.231 28 R C 2.081 178.394 176.300 0.022 0.000 1.119 28 R CA 1.084 57.188 56.100 0.006 0.000 0.970 28 R CB -0.149 30.155 30.300 0.007 0.000 0.864 28 R HN 0.210 nan 8.270 nan 0.000 0.440 29 A N 1.135 123.968 122.820 0.022 0.000 1.930 29 A HA -0.094 4.225 4.320 -0.002 0.000 0.217 29 A C 2.148 179.804 177.584 0.120 0.000 1.175 29 A CA 0.935 53.026 52.037 0.090 0.000 0.627 29 A CB -0.411 18.597 19.000 0.013 0.000 0.815 29 A HN 0.329 nan 8.150 nan 0.000 0.443 30 L N -0.755 120.462 121.223 -0.010 0.000 1.994 30 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 30 L C 2.663 179.555 176.870 0.036 0.000 1.071 30 L CA 1.893 56.715 54.840 -0.029 0.000 0.745 30 L CB -0.614 41.371 42.059 -0.124 0.000 0.892 30 L HN 0.468 nan 8.230 nan 0.000 0.431 31 E N -0.029 120.182 120.200 0.019 0.000 2.110 31 E HA -0.224 4.125 4.350 -0.002 0.000 0.193 31 E C 1.765 178.369 176.600 0.006 0.000 0.988 31 E CA 1.416 57.825 56.400 0.014 0.000 0.804 31 E CB -0.154 29.549 29.700 0.004 0.000 0.745 31 E HN 0.450 nan 8.360 nan 0.000 0.458 32 N N -0.551 118.153 118.700 0.007 0.000 2.459 32 N HA -0.095 4.644 4.740 -0.002 0.000 0.181 32 N C 0.389 175.768 175.510 -0.220 0.000 1.046 32 N CA 0.658 53.654 53.050 -0.091 0.000 0.904 32 N CB 0.131 38.552 38.487 -0.111 0.000 0.964 32 N HN 0.172 nan 8.380 nan 0.000 0.444 33 Y N -0.916 119.356 120.300 -0.046 0.000 2.571 33 Y HA 0.315 4.864 4.550 -0.002 0.000 0.275 33 Y C 1.460 177.338 175.900 -0.036 0.000 1.179 33 Y CA -0.111 57.962 58.100 -0.046 0.000 1.242 33 Y CB 0.459 38.881 38.460 -0.064 0.000 1.126 33 Y HN 0.033 nan 8.280 nan 0.000 0.524 34 G N -0.064 108.764 108.800 0.047 0.000 2.141 34 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.242 34 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.242 34 G C 0.223 175.150 174.900 0.045 0.000 0.982 34 G CA -0.074 45.046 45.100 0.034 0.000 0.662 34 G HN 0.585 nan 8.290 nan 0.000 0.527 35 A N 0.309 123.157 122.820 0.048 0.000 2.366 35 A HA 0.743 5.062 4.320 -0.002 0.000 0.272 35 A C 0.676 178.276 177.584 0.026 0.000 1.135 35 A CA -0.263 51.795 52.037 0.034 0.000 0.804 35 A CB 0.379 19.384 19.000 0.009 0.000 1.064 35 A HN 0.409 nan 8.150 nan 0.000 0.499 36 R N 2.118 122.636 120.500 0.031 0.000 2.196 36 R HA 0.345 4.684 4.340 -0.002 0.000 0.340 36 R C -1.012 175.307 176.300 0.032 0.000 1.043 36 R CA -0.364 55.754 56.100 0.030 0.000 0.883 36 R CB 1.040 31.358 30.300 0.031 0.000 1.078 36 R HN 0.515 nan 8.270 nan 0.000 0.462 37 V N 4.395 124.331 119.914 0.036 0.000 2.427 37 V HA 0.024 4.143 4.120 -0.002 0.000 0.268 37 V C 0.947 177.073 176.094 0.052 0.000 1.046 37 V CA 0.276 62.609 62.300 0.054 0.000 0.970 37 V CB 1.046 32.922 31.823 0.087 0.000 1.001 37 V HN 0.828 nan 8.190 nan 0.000 0.476 38 E N 3.138 123.364 120.200 0.043 0.000 2.389 38 E HA 0.218 4.567 4.350 -0.002 0.000 0.199 38 E C 0.401 177.030 176.600 0.048 0.000 0.978 38 E CA 0.153 56.582 56.400 0.048 0.000 0.912 38 E CB 0.665 30.400 29.700 0.058 0.000 0.907 38 E HN 0.414 nan 8.360 nan 0.000 0.494 39 K N 0.823 121.241 120.400 0.029 0.000 2.569 39 K HA 0.352 4.671 4.320 -0.002 0.000 0.259 39 K C -1.834 174.757 176.600 -0.014 0.000 0.932 39 K CA -0.419 55.886 56.287 0.031 0.000 0.833 39 K CB 2.720 35.277 32.500 0.095 0.000 1.340 39 K HN -0.163 nan 8.250 nan 0.000 0.429 40 V N 2.642 122.541 119.914 -0.025 0.000 2.638 40 V HA 0.490 4.609 4.120 -0.002 0.000 0.306 40 V C -0.691 175.363 176.094 -0.065 0.000 1.052 40 V CA -0.833 61.356 62.300 -0.186 0.000 0.885 40 V CB 2.096 33.791 31.823 -0.213 0.000 0.999 40 V HN 0.602 nan 8.190 nan 0.000 0.424 41 E N 2.353 122.547 120.200 -0.010 0.000 2.272 41 E HA 0.397 4.746 4.350 -0.002 0.000 0.269 41 E C -1.076 175.491 176.600 -0.055 0.000 0.877 41 E CA -0.598 55.789 56.400 -0.022 0.000 0.755 41 E CB 3.018 32.693 29.700 -0.042 0.000 1.192 41 E HN 0.772 nan 8.360 nan 0.000 0.422 42 E N 2.972 123.138 120.200 -0.057 0.000 2.035 42 E HA 0.156 4.505 4.350 -0.002 0.000 0.271 42 E C 0.239 176.779 176.600 -0.100 0.000 0.953 42 E CA -0.152 56.225 56.400 -0.037 0.000 0.777 42 E CB 0.416 30.137 29.700 0.035 0.000 1.104 42 E HN 0.262 nan 8.360 nan 0.000 0.408 43 L N 3.544 124.676 121.223 -0.151 0.000 2.354 43 L HA 0.348 4.687 4.340 -0.002 0.000 0.212 43 L C 1.154 177.862 176.870 -0.270 0.000 1.091 43 L CA 1.159 55.896 54.840 -0.171 0.000 0.828 43 L CB -0.350 41.647 42.059 -0.104 0.000 0.973 43 L HN 0.788 nan 8.230 nan 0.000 0.461 44 G N -0.717 107.747 108.800 -0.560 0.000 2.582 44 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.222 44 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.222 44 G C -0.636 174.041 174.900 -0.371 0.000 1.311 44 G CA -0.621 44.153 45.100 -0.542 0.000 0.915 44 G HN 0.019 nan 8.290 nan 0.000 0.528 45 L N 0.470 121.635 121.223 -0.097 0.000 2.371 45 L HA 0.706 5.045 4.340 -0.002 0.000 0.272 45 L C 1.095 177.899 176.870 -0.110 0.000 1.124 45 L CA -0.245 54.602 54.840 0.013 0.000 0.816 45 L CB 0.896 43.006 42.059 0.084 0.000 1.129 45 L HN 0.649 nan 8.230 nan 0.000 0.448 46 R N 1.529 121.958 120.500 -0.119 0.000 2.739 46 R HA 0.436 4.775 4.340 -0.002 0.000 0.271 46 R C -1.122 175.124 176.300 -0.090 0.000 1.010 46 R CA -1.101 54.835 56.100 -0.273 0.000 0.897 46 R CB 2.351 32.150 30.300 -0.835 0.000 1.236 46 R HN 0.467 nan 8.270 nan 0.000 0.466 47 R N 2.233 122.680 120.500 -0.089 0.000 2.265 47 R HA 0.296 4.635 4.340 -0.002 0.000 0.314 47 R C -0.362 175.935 176.300 -0.005 0.000 1.053 47 R CA -0.338 55.750 56.100 -0.020 0.000 0.931 47 R CB 0.518 30.803 30.300 -0.025 0.000 1.024 47 R HN 0.474 nan 8.270 nan 0.000 0.457 48 L N 3.806 125.050 121.223 0.035 0.000 2.467 48 L HA 0.109 4.448 4.340 -0.002 0.000 0.270 48 L C 1.589 178.439 176.870 -0.034 0.000 1.205 48 L CA 0.006 54.851 54.840 0.008 0.000 0.828 48 L CB 0.775 42.796 42.059 -0.063 0.000 1.101 48 L HN 0.879 nan 8.230 nan 0.000 0.479 49 A N 2.575 125.359 122.820 -0.060 0.000 1.972 49 A HA -0.084 4.235 4.320 -0.002 0.000 0.219 49 A C 0.345 177.997 177.584 0.114 0.000 1.169 49 A CA 1.347 53.403 52.037 0.032 0.000 0.635 49 A CB -0.390 18.668 19.000 0.096 0.000 0.810 49 A HN 0.719 nan 8.150 nan 0.000 0.446 50 Y N -3.763 116.567 120.300 0.051 0.000 2.552 50 Y HA 0.664 5.214 4.550 -0.000 0.000 0.337 50 Y C -3.246 172.680 175.900 0.043 0.000 1.094 50 Y CA -3.563 54.560 58.100 0.039 0.000 1.028 50 Y CB 0.445 38.923 38.460 0.031 0.000 1.321 50 Y HN -0.129 nan 8.280 nan 0.000 0.456 51 P HA 0.334 nan 4.420 nan 0.000 0.271 51 P C -0.748 176.616 177.300 0.106 0.000 1.218 51 P CA 0.232 63.376 63.100 0.074 0.000 0.780 51 P CB 1.662 33.410 31.700 0.080 0.000 0.901 52 I N 0.952 121.546 120.570 0.040 0.000 2.498 52 I HA 0.392 4.561 4.170 -0.002 0.000 0.290 52 I C 0.399 176.540 176.117 0.041 0.000 1.032 52 I CA -0.982 60.351 61.300 0.055 0.000 1.073 52 I CB 1.819 39.820 38.000 0.002 0.000 1.251 52 I HN 0.506 nan 8.210 nan 0.000 0.426 53 A N 5.395 128.243 122.820 0.046 0.000 2.822 53 A HA -0.236 4.083 4.320 -0.002 0.000 0.287 53 A C 1.203 178.806 177.584 0.032 0.000 1.479 53 A CA 1.076 53.133 52.037 0.033 0.000 0.779 53 A CB -1.287 17.727 19.000 0.023 0.000 1.022 53 A HN 0.871 nan 8.150 nan 0.000 0.532 54 K N -1.236 119.188 120.400 0.040 0.000 3.020 54 K HA -0.190 4.129 4.320 -0.002 0.000 0.266 54 K C -0.502 176.119 176.600 0.034 0.000 1.067 54 K CA 1.616 57.926 56.287 0.038 0.000 0.780 54 K CB -1.544 30.974 32.500 0.030 0.000 1.220 54 K HN 0.895 nan 8.250 nan 0.000 0.483 55 D N 0.157 120.577 120.400 0.034 0.000 2.344 55 D HA 0.235 4.874 4.640 -0.002 0.000 0.239 55 D C -1.734 174.585 176.300 0.032 0.000 1.064 55 D CA -1.590 52.429 54.000 0.032 0.000 0.829 55 D CB 1.439 42.257 40.800 0.030 0.000 1.129 55 D HN -0.045 nan 8.370 nan 0.000 0.506 56 P HA 0.080 nan 4.420 nan 0.000 0.255 56 P C -0.268 177.054 177.300 0.037 0.000 1.248 56 P CA 0.243 63.361 63.100 0.031 0.000 0.807 56 P CB 1.041 32.760 31.700 0.032 0.000 1.150 57 Q N -0.778 119.055 119.800 0.054 0.000 2.451 57 Q HA 0.712 5.051 4.340 -0.002 0.000 0.281 57 Q C -0.431 175.645 176.000 0.128 0.000 1.099 57 Q CA -0.888 54.969 55.803 0.089 0.000 0.806 57 Q CB 2.634 31.419 28.738 0.079 0.000 1.419 57 Q HN -0.018 nan 8.270 nan 0.000 0.427 58 G N 0.021 108.957 108.800 0.227 0.000 2.692 58 G HA2 0.428 4.387 3.960 -0.002 0.000 0.291 58 G HA3 0.428 4.387 3.960 -0.002 0.000 0.291 58 G C -2.406 172.726 174.900 0.386 0.000 1.423 58 G CA -0.460 44.783 45.100 0.238 0.000 0.843 58 G HN 0.440 nan 8.290 nan 0.000 0.486 59 Y N 0.784 121.182 120.300 0.165 0.000 2.335 59 Y HA 0.686 5.233 4.550 -0.005 0.000 0.339 59 Y C -1.022 175.002 175.900 0.205 0.000 0.987 59 Y CA -1.105 57.112 58.100 0.196 0.000 1.140 59 Y CB 0.770 39.284 38.460 0.090 0.000 1.173 59 Y HN 0.277 nan 8.280 nan 0.000 0.486 60 F N 6.360 126.077 119.950 -0.388 0.000 2.404 60 F HA 0.540 5.067 4.527 0.000 0.000 0.339 60 F C -0.678 175.016 175.800 -0.178 0.000 1.105 60 F CA -0.925 56.964 58.000 -0.185 0.000 1.087 60 F CB 1.026 39.938 39.000 -0.146 0.000 1.143 60 F HN 0.294 nan 8.300 nan 0.000 0.491 61 L N 2.638 123.915 121.223 0.090 0.000 2.386 61 L HA 0.464 4.803 4.340 -0.002 0.000 0.271 61 L C -1.343 175.634 176.870 0.178 0.000 0.993 61 L CA -0.776 54.120 54.840 0.094 0.000 0.819 61 L CB 2.257 44.411 42.059 0.159 0.000 1.294 61 L HN 0.726 nan 8.230 nan 0.000 0.414 62 W N 3.162 124.376 121.300 -0.143 0.000 2.819 62 W HA 0.643 5.303 4.660 -0.000 0.000 0.337 62 W C -1.828 174.545 176.519 -0.242 0.000 1.077 62 W CA -0.516 56.796 57.345 -0.056 0.000 1.226 62 W CB 1.368 30.820 29.460 -0.014 0.000 1.419 62 W HN 0.233 nan 8.180 nan 0.000 0.502 63 Y N 3.279 123.237 120.300 -0.570 0.000 2.442 63 Y HA 0.297 4.846 4.550 -0.001 0.000 0.344 63 Y C -0.315 174.954 175.900 -1.051 0.000 0.976 63 Y CA -1.102 56.640 58.100 -0.597 0.000 1.040 63 Y CB 2.368 40.660 38.460 -0.281 0.000 1.228 63 Y HN 0.417 nan 8.280 nan 0.000 0.451 64 Q N 3.450 122.825 119.800 -0.707 0.000 2.325 64 Q HA 0.701 5.040 4.340 -0.002 0.000 0.262 64 Q C -1.362 174.562 176.000 -0.127 0.000 0.968 64 Q CA -0.783 54.754 55.803 -0.444 0.000 0.877 64 Q CB 1.307 29.918 28.738 -0.213 0.000 1.253 64 Q HN 0.672 nan 8.270 nan 0.000 0.448 65 V N 0.362 120.242 119.914 -0.057 0.000 3.074 65 V HA 0.678 4.797 4.120 -0.002 0.000 0.314 65 V C -1.071 175.054 176.094 0.051 0.000 1.117 65 V CA -0.944 61.364 62.300 0.013 0.000 1.014 65 V CB 2.027 33.858 31.823 0.013 0.000 1.057 65 V HN 0.865 nan 8.190 nan 0.000 0.438 66 E N 2.718 122.952 120.200 0.057 0.000 2.216 66 E HA 0.731 5.080 4.350 -0.002 0.000 0.260 66 E C -0.934 175.720 176.600 0.090 0.000 0.880 66 E CA -0.704 55.734 56.400 0.063 0.000 0.765 66 E CB 1.696 31.417 29.700 0.035 0.000 1.174 66 E HN 0.939 nan 8.360 nan 0.000 0.417 67 M N 1.643 121.333 119.600 0.150 0.000 2.721 67 M HA 0.634 5.112 4.480 -0.002 0.000 0.271 67 M C -2.865 173.526 176.300 0.152 0.000 1.259 67 M CA -2.391 52.986 55.300 0.128 0.000 0.835 67 M CB 2.205 34.866 32.600 0.102 0.000 1.689 67 M HN 0.026 nan 8.290 nan 0.000 0.470 68 P HA 0.086 nan 4.420 nan 0.000 0.271 68 P C -0.053 177.313 177.300 0.111 0.000 1.226 68 P CA 0.076 63.234 63.100 0.096 0.000 0.765 68 P CB 0.427 32.164 31.700 0.062 0.000 0.835 69 E N 3.570 123.861 120.200 0.152 0.000 2.209 69 E HA -0.278 4.071 4.350 -0.002 0.000 0.196 69 E C 0.813 177.435 176.600 0.036 0.000 0.993 69 E CA 1.312 57.796 56.400 0.139 0.000 0.819 69 E CB -0.509 29.308 29.700 0.194 0.000 0.745 69 E HN 0.501 nan 8.360 nan 0.000 0.477 70 D N 0.559 120.983 120.400 0.040 0.000 2.371 70 D HA -0.147 4.492 4.640 -0.002 0.000 0.221 70 D C 1.438 177.750 176.300 0.020 0.000 0.986 70 D CA 0.372 54.386 54.000 0.024 0.000 0.899 70 D CB -0.033 40.784 40.800 0.029 0.000 0.902 70 D HN 0.091 nan 8.370 nan 0.000 0.530 71 R N 0.209 120.723 120.500 0.024 0.000 2.308 71 R HA 0.173 4.512 4.340 -0.002 0.000 0.202 71 R C 2.305 178.578 176.300 -0.046 0.000 0.898 71 R CA -0.004 56.134 56.100 0.064 0.000 1.046 71 R CB -0.399 29.990 30.300 0.148 0.000 1.026 71 R HN 0.137 nan 8.270 nan 0.000 0.512 72 V N 2.126 121.955 119.914 -0.141 0.000 2.295 72 V HA -0.253 3.865 4.120 -0.002 0.000 0.246 72 V C 2.310 178.256 176.094 -0.247 0.000 1.049 72 V CA 1.993 64.126 62.300 -0.279 0.000 1.024 72 V CB -0.607 30.931 31.823 -0.474 0.000 0.648 72 V HN 0.423 nan 8.190 nan 0.000 0.447 73 N N -0.053 118.545 118.700 -0.171 0.000 2.223 73 N HA -0.200 4.539 4.740 -0.002 0.000 0.185 73 N C 1.411 176.828 175.510 -0.155 0.000 1.016 73 N CA 1.521 54.486 53.050 -0.142 0.000 0.863 73 N CB -0.029 38.406 38.487 -0.087 0.000 0.983 73 N HN 0.515 nan 8.380 nan 0.000 0.429 74 D N 0.886 121.196 120.400 -0.149 0.000 2.194 74 D HA -0.110 4.529 4.640 -0.002 0.000 0.204 74 D C 2.008 178.023 176.300 -0.476 0.000 0.964 74 D CA 0.252 54.157 54.000 -0.157 0.000 0.846 74 D CB -0.119 40.720 40.800 0.065 0.000 0.962 74 D HN 0.268 nan 8.370 nan 0.000 0.490 75 L N 1.284 122.078 121.223 -0.715 0.000 2.027 75 L HA -0.053 4.286 4.340 -0.002 0.000 0.206 75 L C 2.186 178.773 176.870 -0.472 0.000 1.074 75 L CA 1.709 56.000 54.840 -0.914 0.000 0.745 75 L CB -0.648 41.006 42.059 -0.676 0.000 0.898 75 L HN -0.053 nan 8.230 nan 0.000 0.433 76 A N -0.288 122.340 122.820 -0.321 0.000 1.908 76 A HA -0.233 4.086 4.320 -0.002 0.000 0.218 76 A C 2.416 179.894 177.584 -0.176 0.000 1.181 76 A CA 1.876 53.783 52.037 -0.216 0.000 0.627 76 A CB -0.587 18.310 19.000 -0.172 0.000 0.818 76 A HN 0.523 nan 8.150 nan 0.000 0.445 77 R N -0.810 119.588 120.500 -0.170 0.000 2.083 77 R HA -0.191 4.148 4.340 -0.002 0.000 0.237 77 R C 2.316 178.550 176.300 -0.110 0.000 1.137 77 R CA 1.729 57.759 56.100 -0.116 0.000 0.951 77 R CB -0.304 29.941 30.300 -0.091 0.000 0.851 77 R HN 0.703 nan 8.270 nan 0.000 0.434 78 E N 1.115 121.221 120.200 -0.157 0.000 2.051 78 E HA -0.162 4.187 4.350 -0.002 0.000 0.192 78 E C 1.852 178.394 176.600 -0.097 0.000 0.991 78 E CA 1.266 57.601 56.400 -0.108 0.000 0.799 78 E CB -0.226 29.385 29.700 -0.149 0.000 0.748 78 E HN 0.260 nan 8.360 nan 0.000 0.449 79 L N -0.010 121.129 121.223 -0.139 0.000 2.191 79 L HA -0.092 4.247 4.340 -0.002 0.000 0.212 79 L C 2.523 179.346 176.870 -0.077 0.000 1.103 79 L CA 1.135 55.909 54.840 -0.110 0.000 0.769 79 L CB -0.334 41.640 42.059 -0.141 0.000 0.908 79 L HN 0.086 nan 8.230 nan 0.000 0.438 80 R N 0.418 120.872 120.500 -0.076 0.000 2.307 80 R HA 0.008 4.347 4.340 -0.002 0.000 0.199 80 R C 1.919 178.197 176.300 -0.037 0.000 1.000 80 R CA 0.650 56.719 56.100 -0.053 0.000 1.023 80 R CB -0.094 30.175 30.300 -0.051 0.000 0.908 80 R HN 0.528 nan 8.270 nan 0.000 0.473 81 I N -2.170 118.379 120.570 -0.035 0.000 3.793 81 I HA 0.154 4.323 4.170 -0.002 0.000 0.315 81 I C 0.162 176.269 176.117 -0.017 0.000 1.275 81 I CA -0.291 60.996 61.300 -0.022 0.000 1.214 81 I CB 0.106 38.096 38.000 -0.017 0.000 1.018 81 I HN -0.218 nan 8.210 nan 0.000 0.439 82 R N 2.404 122.892 120.500 -0.020 0.000 2.389 82 R HA 0.108 4.447 4.340 -0.002 0.000 0.295 82 R C 0.295 176.587 176.300 -0.013 0.000 1.075 82 R CA -0.039 56.052 56.100 -0.015 0.000 1.005 82 R CB 0.643 30.934 30.300 -0.016 0.000 0.987 82 R HN 0.258 nan 8.270 nan 0.000 0.452 83 D N 1.099 121.494 120.400 -0.009 0.000 2.182 83 D HA -0.142 4.496 4.640 -0.002 0.000 0.201 83 D C 0.739 177.035 176.300 -0.006 0.000 0.986 83 D CA 1.161 55.157 54.000 -0.007 0.000 0.847 83 D CB 0.203 41.000 40.800 -0.005 0.000 0.942 83 D HN 0.406 nan 8.370 nan 0.000 0.467 84 N N 0.083 118.778 118.700 -0.007 0.000 2.461 84 N HA 0.002 4.741 4.740 -0.002 0.000 0.188 84 N C -0.455 175.051 175.510 -0.006 0.000 1.134 84 N CA 0.122 53.168 53.050 -0.005 0.000 0.878 84 N CB 0.637 39.120 38.487 -0.006 0.000 0.972 84 N HN 0.072 nan 8.380 nan 0.000 0.456 85 V N 2.556 122.463 119.914 -0.013 0.000 2.368 85 V HA 0.170 4.289 4.120 -0.002 0.000 0.266 85 V C 1.323 177.400 176.094 -0.029 0.000 1.045 85 V CA -0.303 61.984 62.300 -0.023 0.000 0.899 85 V CB 1.465 33.270 31.823 -0.030 0.000 1.006 85 V HN 0.047 nan 8.190 nan 0.000 0.470 86 R N 3.329 123.804 120.500 -0.041 0.000 2.140 86 R HA 0.257 4.596 4.340 -0.002 0.000 0.213 86 R C 0.868 177.133 176.300 -0.058 0.000 1.059 86 R CA 0.379 56.453 56.100 -0.043 0.000 1.000 86 R CB 0.213 30.481 30.300 -0.054 0.000 0.910 86 R HN 0.570 nan 8.270 nan 0.000 0.455 87 R N -0.133 120.316 120.500 -0.086 0.000 2.579 87 R HA 0.319 4.658 4.340 -0.002 0.000 0.260 87 R C -1.893 174.355 176.300 -0.087 0.000 1.103 87 R CA -0.306 55.745 56.100 -0.082 0.000 0.942 87 R CB 1.960 32.189 30.300 -0.117 0.000 1.251 87 R HN -0.161 nan 8.270 nan 0.000 0.450 88 V N 4.886 124.764 119.914 -0.060 0.000 2.588 88 V HA 0.610 4.729 4.120 -0.002 0.000 0.304 88 V C -0.418 175.653 176.094 -0.038 0.000 1.042 88 V CA -0.637 61.627 62.300 -0.060 0.000 0.877 88 V CB 1.922 33.700 31.823 -0.075 0.000 0.996 88 V HN 0.781 nan 8.190 nan 0.000 0.425 89 M N 4.950 124.537 119.600 -0.021 0.000 2.271 89 M HA 0.615 5.094 4.480 -0.002 0.000 0.285 89 M C -1.970 174.335 176.300 0.009 0.000 1.059 89 M CA -0.443 54.860 55.300 0.004 0.000 0.940 89 M CB 2.048 34.669 32.600 0.036 0.000 1.636 89 M HN 0.439 nan 8.290 nan 0.000 0.460 90 V N 5.356 125.264 119.914 -0.011 0.000 2.417 90 V HA 0.694 4.813 4.120 -0.002 0.000 0.291 90 V C -0.390 175.740 176.094 0.061 0.000 1.024 90 V CA -0.711 61.581 62.300 -0.013 0.000 0.861 90 V CB 1.472 33.218 31.823 -0.129 0.000 0.985 90 V HN 0.673 nan 8.190 nan 0.000 0.436 91 V N 1.803 121.801 119.914 0.141 0.000 3.001 91 V HA 0.656 4.775 4.120 -0.002 0.000 0.314 91 V C -0.264 175.994 176.094 0.274 0.000 1.099 91 V CA -1.311 61.095 62.300 0.177 0.000 0.989 91 V CB 1.836 33.745 31.823 0.144 0.000 1.040 91 V HN 0.736 nan 8.190 nan 0.000 0.434 92 K N 1.538 122.069 120.400 0.219 0.000 2.382 92 K HA 0.295 4.614 4.320 -0.002 0.000 0.275 92 K C 0.408 177.019 176.600 0.017 0.000 1.009 92 K CA 0.249 56.563 56.287 0.044 0.000 0.970 92 K CB 0.876 33.367 32.500 -0.016 0.000 0.934 92 K HN 0.957 nan 8.250 nan 0.000 0.479 93 S N 2.451 118.119 115.700 -0.053 0.000 2.510 93 S HA 0.014 4.483 4.470 -0.002 0.000 0.279 93 S C 0.641 175.246 174.600 0.008 0.000 1.284 93 S CA -0.085 58.127 58.200 0.020 0.000 1.059 93 S CB 0.939 64.136 63.200 -0.004 0.000 0.901 93 S HN 0.647 nan 8.310 nan 0.000 0.491 94 Q N 2.908 122.730 119.800 0.037 0.000 2.394 94 Q HA 0.240 4.579 4.340 -0.002 0.000 0.218 94 Q C -0.148 175.849 176.000 -0.005 0.000 0.907 94 Q CA 0.633 56.442 55.803 0.010 0.000 0.919 94 Q CB 0.486 29.233 28.738 0.015 0.000 1.051 94 Q HN 0.742 nan 8.270 nan 0.000 0.538 95 E N 1.653 121.850 120.200 -0.005 0.000 3.108 95 E HA 0.214 4.563 4.350 -0.002 0.000 0.228 95 E C -2.488 174.066 176.600 -0.077 0.000 1.176 95 E CA -1.369 54.997 56.400 -0.057 0.000 0.881 95 E CB 1.265 30.908 29.700 -0.095 0.000 1.354 95 E HN 0.185 nan 8.360 nan 0.000 0.400 96 P HA 0.111 nan 4.420 nan 0.000 0.271 96 P C -0.346 176.958 177.300 0.007 0.000 1.218 96 P CA -0.112 63.025 63.100 0.061 0.000 0.780 96 P CB 0.787 32.531 31.700 0.074 0.000 0.901 97 F N 0.000 120.028 119.950 0.130 0.000 2.286 97 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 97 F CA 0.000 58.065 58.000 0.108 0.000 1.383 97 F CB 0.000 39.097 39.000 0.162 0.000 1.145 97 F HN 0.000 nan 8.300 nan 0.000 0.574