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 3ms0_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 R N 0.897 121.358 120.500 -0.064 0.000 2.758 2 R HA 0.219 4.559 4.340 -0.000 0.000 0.263 2 R C 0.653 176.676 176.300 -0.462 0.000 1.010 2 R CA 0.217 56.161 56.100 -0.261 0.000 1.114 2 R CB 0.936 31.032 30.300 -0.341 0.000 0.985 2 R HN 0.363 nan 8.270 nan 0.000 0.439 3 R N 1.759 121.984 120.500 -0.457 0.000 2.410 3 R HA 0.198 4.538 4.340 -0.000 0.000 0.288 3 R C -1.139 174.816 176.300 -0.575 0.000 1.051 3 R CA -0.070 55.818 56.100 -0.353 0.000 1.021 3 R CB 0.562 30.768 30.300 -0.155 0.000 1.032 3 R HN 0.471 nan 8.270 nan 0.000 0.481 4 Y N 0.600 120.906 120.300 0.009 0.000 2.581 4 Y HA 0.290 4.840 4.550 -0.000 0.000 0.345 4 Y C -0.637 175.271 175.900 0.012 0.000 1.036 4 Y CA -0.965 57.146 58.100 0.018 0.000 1.042 4 Y CB 2.335 40.795 38.460 -0.001 0.000 1.289 4 Y HN 0.508 nan 8.280 nan 0.000 0.471 5 E N 1.461 121.814 120.200 0.254 0.000 2.182 5 E HA 0.470 4.820 4.350 -0.000 0.000 0.258 5 E C -1.489 175.226 176.600 0.192 0.000 0.879 5 E CA -0.662 55.863 56.400 0.209 0.000 0.754 5 E CB 2.097 32.110 29.700 0.522 0.000 1.162 5 E HN 0.243 nan 8.360 nan 0.000 0.419 6 V N 3.741 123.691 119.914 0.059 0.000 2.368 6 V HA 0.160 4.280 4.120 -0.000 0.000 0.266 6 V C -0.309 175.937 176.094 0.253 0.000 1.045 6 V CA -0.802 61.569 62.300 0.119 0.000 0.899 6 V CB 0.535 32.385 31.823 0.044 0.000 1.006 6 V HN 0.554 nan 8.190 nan 0.000 0.470 7 N N 5.434 124.302 118.700 0.280 0.000 2.422 7 N HA 0.620 5.360 4.740 -0.000 0.000 0.266 7 N C -0.790 174.859 175.510 0.231 0.000 1.007 7 N CA -0.237 53.011 53.050 0.330 0.000 0.941 7 N CB 1.435 40.109 38.487 0.313 0.000 1.115 7 N HN 0.560 nan 8.380 nan 0.000 0.492 8 I N 1.813 122.535 120.570 0.253 0.000 2.447 8 I HA 0.359 4.529 4.170 -0.000 0.000 0.287 8 I C -0.758 175.425 176.117 0.110 0.000 1.023 8 I CA -1.018 60.375 61.300 0.154 0.000 1.083 8 I CB 1.772 39.853 38.000 0.135 0.000 1.245 8 I HN 0.024 nan 8.210 nan 0.000 0.434 9 V N 7.084 126.995 119.914 -0.006 0.000 2.513 9 V HA 0.528 4.648 4.120 -0.000 0.000 0.299 9 V C -0.120 175.918 176.094 -0.094 0.000 1.035 9 V CA -0.450 61.750 62.300 -0.166 0.000 0.889 9 V CB 1.989 33.609 31.823 -0.339 0.000 0.988 9 V HN 0.433 nan 8.190 nan 0.000 0.440 10 L N 2.462 123.645 121.223 -0.067 0.000 2.230 10 L HA 0.557 4.897 4.340 -0.000 0.000 0.255 10 L C 0.250 177.095 176.870 -0.042 0.000 1.039 10 L CA -0.745 54.060 54.840 -0.059 0.000 0.846 10 L CB 1.056 43.047 42.059 -0.114 0.000 1.419 10 L HN 0.565 nan 8.230 nan 0.000 0.435 11 N N 2.242 120.912 118.700 -0.051 0.000 2.429 11 N HA 0.037 4.777 4.740 -0.000 0.000 0.271 11 N C -1.851 173.671 175.510 0.019 0.000 1.272 11 N CA -1.105 51.930 53.050 -0.024 0.000 0.921 11 N CB 0.863 39.330 38.487 -0.032 0.000 1.128 11 N HN 0.295 nan 8.380 nan 0.000 0.481 12 P HA -0.101 nan 4.420 nan 0.000 0.215 12 P C -0.353 177.009 177.300 0.103 0.000 1.157 12 P CA 1.047 64.233 63.100 0.143 0.000 0.863 12 P CB 0.166 31.920 31.700 0.090 0.000 0.787 13 N N 1.141 119.872 118.700 0.052 0.000 2.671 13 N HA 0.246 4.986 4.740 -0.000 0.000 0.274 13 N C -0.177 175.343 175.510 0.016 0.000 1.188 13 N CA 0.335 53.406 53.050 0.035 0.000 1.065 13 N CB -0.428 38.073 38.487 0.023 0.000 1.415 13 N HN 0.227 nan 8.380 nan 0.000 0.511 14 L N 1.274 122.506 121.223 0.014 0.000 2.549 14 L HA 0.218 4.558 4.340 -0.000 0.000 0.259 14 L C -1.216 175.644 176.870 -0.017 0.000 0.934 14 L CA -1.029 53.800 54.840 -0.017 0.000 0.865 14 L CB 1.853 43.879 42.059 -0.055 0.000 1.352 14 L HN 0.225 nan 8.230 nan 0.000 0.410 15 D N 3.859 124.249 120.400 -0.017 0.000 2.414 15 D HA -0.029 4.611 4.640 -0.000 0.000 0.242 15 D C 0.806 177.092 176.300 -0.024 0.000 1.129 15 D CA -0.289 53.705 54.000 -0.010 0.000 0.885 15 D CB 0.921 41.717 40.800 -0.007 0.000 1.198 15 D HN 0.575 nan 8.370 nan 0.000 0.437 16 Q N 1.634 121.430 119.800 -0.005 0.000 2.364 16 Q HA -0.136 4.204 4.340 -0.000 0.000 0.209 16 Q C 1.166 177.157 176.000 -0.015 0.000 0.977 16 Q CA 0.878 56.676 55.803 -0.008 0.000 0.885 16 Q CB -0.722 28.029 28.738 0.021 0.000 0.941 16 Q HN 0.432 nan 8.270 nan 0.000 0.464 17 S N 1.815 117.507 115.700 -0.013 0.000 2.349 17 S HA -0.120 4.350 4.470 -0.000 0.000 0.216 17 S C 1.925 176.511 174.600 -0.023 0.000 1.033 17 S CA 1.243 59.436 58.200 -0.013 0.000 1.021 17 S CB -0.142 63.052 63.200 -0.009 0.000 0.968 17 S HN 0.387 nan 8.310 nan 0.000 0.426 18 Q N 0.863 120.645 119.800 -0.031 0.000 2.167 18 Q HA 0.045 4.385 4.340 -0.000 0.000 0.202 18 Q C 2.254 178.218 176.000 -0.060 0.000 0.970 18 Q CA 0.593 56.373 55.803 -0.039 0.000 0.855 18 Q CB -0.675 28.040 28.738 -0.039 0.000 0.911 18 Q HN 0.496 nan 8.270 nan 0.000 0.438 19 L N 0.446 121.622 121.223 -0.079 0.000 2.042 19 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 19 L C 2.235 179.050 176.870 -0.092 0.000 1.076 19 L CA 1.541 56.303 54.840 -0.132 0.000 0.749 19 L CB -0.365 41.589 42.059 -0.176 0.000 0.893 19 L HN 0.169 nan 8.230 nan 0.000 0.432 20 A N -0.177 122.614 122.820 -0.050 0.000 1.902 20 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 20 A C 2.127 179.698 177.584 -0.021 0.000 1.181 20 A CA 1.534 53.558 52.037 -0.021 0.000 0.623 20 A CB -0.707 18.289 19.000 -0.006 0.000 0.818 20 A HN 0.431 nan 8.150 nan 0.000 0.443 21 L N 0.012 121.219 121.223 -0.028 0.000 1.989 21 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 21 L C 2.618 179.468 176.870 -0.033 0.000 1.071 21 L CA 1.937 56.761 54.840 -0.026 0.000 0.749 21 L CB -1.634 40.409 42.059 -0.027 0.000 0.890 21 L HN 0.463 nan 8.230 nan 0.000 0.431 22 E N 0.307 120.478 120.200 -0.048 0.000 2.097 22 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 22 E C 2.102 178.675 176.600 -0.045 0.000 1.000 22 E CA 1.165 57.531 56.400 -0.056 0.000 0.804 22 E CB -0.148 29.502 29.700 -0.084 0.000 0.740 22 E HN 0.532 nan 8.360 nan 0.000 0.454 23 K N 0.595 120.976 120.400 -0.031 0.000 2.057 23 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 23 K C 2.240 178.841 176.600 0.002 0.000 1.049 23 K CA 1.143 57.435 56.287 0.009 0.000 0.931 23 K CB -0.129 32.396 32.500 0.042 0.000 0.714 23 K HN 0.132 nan 8.250 nan 0.000 0.440 24 E N 0.790 120.987 120.200 -0.004 0.000 2.208 24 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 24 E C 1.891 178.476 176.600 -0.025 0.000 0.988 24 E CA 0.463 56.859 56.400 -0.008 0.000 0.828 24 E CB 0.216 29.912 29.700 -0.005 0.000 0.763 24 E HN 0.130 nan 8.360 nan 0.000 0.478 25 I N 1.187 121.738 120.570 -0.032 0.000 2.286 25 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 25 I C 2.250 178.336 176.117 -0.053 0.000 1.115 25 I CA 1.214 62.491 61.300 -0.038 0.000 1.392 25 I CB -0.814 37.164 38.000 -0.038 0.000 1.065 25 I HN 0.271 nan 8.210 nan 0.000 0.418 26 I N 0.338 120.863 120.570 -0.075 0.000 2.202 26 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 26 I C 2.661 178.691 176.117 -0.144 0.000 1.091 26 I CA 0.999 62.215 61.300 -0.141 0.000 1.368 26 I CB -0.432 37.436 38.000 -0.220 0.000 1.058 26 I HN 0.249 nan 8.210 nan 0.000 0.410 27 Q N 0.924 120.668 119.800 -0.093 0.000 2.084 27 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 27 Q C 2.281 178.257 176.000 -0.039 0.000 0.978 27 Q CA 1.532 57.302 55.803 -0.054 0.000 0.844 27 Q CB -0.504 28.233 28.738 -0.002 0.000 0.898 27 Q HN 0.546 nan 8.270 nan 0.000 0.426 28 R N 0.480 120.959 120.500 -0.036 0.000 2.081 28 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 28 R C 2.355 178.637 176.300 -0.030 0.000 1.131 28 R CA 1.143 57.223 56.100 -0.033 0.000 0.960 28 R CB -0.447 29.833 30.300 -0.034 0.000 0.856 28 R HN 0.254 nan 8.270 nan 0.000 0.436 29 A N 1.503 124.311 122.820 -0.020 0.000 1.877 29 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 29 A C 2.209 179.850 177.584 0.095 0.000 1.186 29 A CA 1.254 53.315 52.037 0.039 0.000 0.620 29 A CB -0.608 18.404 19.000 0.019 0.000 0.822 29 A HN 0.172 nan 8.150 nan 0.000 0.443 30 L N -0.773 120.456 121.223 0.011 0.000 2.083 30 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 30 L C 2.659 179.557 176.870 0.046 0.000 1.083 30 L CA 1.853 56.704 54.840 0.019 0.000 0.752 30 L CB -0.634 41.392 42.059 -0.056 0.000 0.899 30 L HN 0.639 nan 8.230 nan 0.000 0.433 31 E N 1.016 121.222 120.200 0.010 0.000 2.047 31 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 31 E C 1.804 178.387 176.600 -0.028 0.000 0.987 31 E CA 1.398 57.796 56.400 -0.003 0.000 0.799 31 E CB -0.076 29.614 29.700 -0.017 0.000 0.752 31 E HN 0.559 nan 8.360 nan 0.000 0.449 32 N N -1.170 117.485 118.700 -0.076 0.000 2.272 32 N HA -0.171 4.569 4.740 -0.000 0.000 0.185 32 N C 1.114 176.427 175.510 -0.329 0.000 1.014 32 N CA 1.067 53.985 53.050 -0.220 0.000 0.870 32 N CB -0.023 38.273 38.487 -0.319 0.000 0.975 32 N HN 0.300 nan 8.380 nan 0.000 0.433 33 Y N -1.203 119.080 120.300 -0.030 0.000 2.507 33 Y HA 0.253 4.803 4.550 -0.000 0.000 0.263 33 Y C 1.750 177.641 175.900 -0.015 0.000 1.093 33 Y CA 0.238 58.323 58.100 -0.025 0.000 1.285 33 Y CB 1.068 39.507 38.460 -0.036 0.000 1.115 33 Y HN 0.043 nan 8.280 nan 0.000 0.533 34 G N 0.129 108.997 108.800 0.113 0.000 2.154 34 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.186 34 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.186 34 G C 0.146 175.086 174.900 0.067 0.000 1.000 34 G CA -0.311 44.830 45.100 0.068 0.000 0.664 34 G HN 0.489 nan 8.290 nan 0.000 0.513 35 A N 1.109 123.973 122.820 0.074 0.000 2.618 35 A HA 0.514 4.834 4.320 -0.000 0.000 0.293 35 A C 1.014 178.622 177.584 0.040 0.000 1.413 35 A CA 0.356 52.427 52.037 0.055 0.000 1.074 35 A CB -0.192 18.827 19.000 0.033 0.000 1.087 35 A HN 0.541 nan 8.150 nan 0.000 0.553 36 R N 2.942 123.466 120.500 0.039 0.000 2.446 36 R HA 0.186 4.526 4.340 -0.000 0.000 0.314 36 R C -0.615 175.701 176.300 0.026 0.000 1.003 36 R CA -0.039 56.078 56.100 0.029 0.000 1.018 36 R CB 0.141 30.455 30.300 0.025 0.000 0.945 36 R HN 0.445 nan 8.270 nan 0.000 0.419 37 V N 5.887 125.819 119.914 0.030 0.000 2.470 37 V HA -0.005 4.115 4.120 -0.000 0.000 0.276 37 V C 1.011 177.110 176.094 0.008 0.000 1.040 37 V CA 0.284 62.605 62.300 0.035 0.000 1.008 37 V CB 1.172 33.044 31.823 0.082 0.000 0.990 37 V HN 0.868 nan 8.190 nan 0.000 0.477 38 E N 3.483 123.667 120.200 -0.027 0.000 2.797 38 E HA 0.217 4.567 4.350 -0.000 0.000 0.315 38 E C 0.318 176.888 176.600 -0.050 0.000 0.666 38 E CA -0.279 56.100 56.400 -0.035 0.000 1.587 38 E CB 0.285 29.958 29.700 -0.044 0.000 1.775 38 E HN 0.555 nan 8.360 nan 0.000 0.522 39 K N 0.642 120.984 120.400 -0.096 0.000 2.127 39 K HA 0.469 4.789 4.320 -0.000 0.000 0.240 39 K C -0.879 175.605 176.600 -0.193 0.000 1.024 39 K CA -0.371 55.873 56.287 -0.073 0.000 0.918 39 K CB 1.772 34.308 32.500 0.059 0.000 1.108 39 K HN 0.040 nan 8.250 nan 0.000 0.485 40 V N 0.818 120.678 119.914 -0.091 0.000 2.950 40 V HA 0.240 4.360 4.120 -0.000 0.000 0.295 40 V C -2.135 173.959 176.094 0.001 0.000 1.297 40 V CA -0.450 61.728 62.300 -0.202 0.000 0.962 40 V CB 2.035 33.662 31.823 -0.328 0.000 1.081 40 V HN 0.820 nan 8.190 nan 0.000 0.432 41 E N 4.354 124.601 120.200 0.079 0.000 2.343 41 E HA 0.324 4.674 4.350 -0.000 0.000 0.260 41 E C -1.225 175.423 176.600 0.080 0.000 0.908 41 E CA -0.334 56.136 56.400 0.118 0.000 0.814 41 E CB 2.236 32.050 29.700 0.190 0.000 1.302 41 E HN 0.747 nan 8.360 nan 0.000 0.408 42 E N 3.795 124.024 120.200 0.048 0.000 2.001 42 E HA 0.082 4.432 4.350 -0.000 0.000 0.279 42 E C 0.245 176.858 176.600 0.022 0.000 1.045 42 E CA -0.270 56.176 56.400 0.076 0.000 0.833 42 E CB 0.619 30.387 29.700 0.113 0.000 1.077 42 E HN 0.392 nan 8.360 nan 0.000 0.397 43 L N 4.759 125.992 121.223 0.017 0.000 2.610 43 L HA 0.189 4.529 4.340 -0.000 0.000 0.232 43 L C 0.921 177.708 176.870 -0.139 0.000 1.149 43 L CA 1.608 56.417 54.840 -0.052 0.000 0.872 43 L CB -0.691 41.330 42.059 -0.063 0.000 0.992 43 L HN 0.848 nan 8.230 nan 0.000 0.447 44 G N -0.624 107.989 108.800 -0.312 0.000 2.566 44 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.280 44 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.280 44 G C -0.232 174.267 174.900 -0.669 0.000 1.225 44 G CA 0.102 44.777 45.100 -0.709 0.000 0.966 44 G HN 0.222 nan 8.290 nan 0.000 0.560 45 L N 0.887 121.883 121.223 -0.379 0.000 2.439 45 L HA 0.782 5.122 4.340 -0.000 0.000 0.261 45 L C 1.155 178.039 176.870 0.022 0.000 1.153 45 L CA 0.312 55.092 54.840 -0.100 0.000 0.808 45 L CB 1.101 43.153 42.059 -0.012 0.000 1.126 45 L HN 0.724 nan 8.230 nan 0.000 0.460 46 R N 0.917 121.501 120.500 0.140 0.000 2.604 46 R HA 0.304 4.644 4.340 -0.000 0.000 0.261 46 R C -1.169 175.198 176.300 0.112 0.000 1.080 46 R CA -0.916 55.237 56.100 0.088 0.000 0.917 46 R CB 1.879 32.160 30.300 -0.032 0.000 1.252 46 R HN 0.529 nan 8.270 nan 0.000 0.456 47 R N 3.264 123.782 120.500 0.030 0.000 2.291 47 R HA 0.140 4.480 4.340 -0.000 0.000 0.333 47 R C 0.124 176.424 176.300 -0.001 0.000 1.082 47 R CA -0.346 55.765 56.100 0.018 0.000 0.948 47 R CB -0.025 30.274 30.300 -0.002 0.000 1.009 47 R HN 0.212 nan 8.270 nan 0.000 0.460 48 L N 0.790 122.016 121.223 0.004 0.000 2.469 48 L HA 0.535 4.875 4.340 -0.000 0.000 0.253 48 L C 1.270 178.079 176.870 -0.101 0.000 1.143 48 L CA -0.261 54.545 54.840 -0.057 0.000 0.804 48 L CB 0.050 42.059 42.059 -0.084 0.000 1.214 48 L HN 0.401 nan 8.230 nan 0.000 0.476 49 A N 0.160 122.897 122.820 -0.138 0.000 1.839 49 A HA 0.072 4.392 4.320 -0.000 0.000 0.213 49 A C 0.536 178.094 177.584 -0.043 0.000 1.274 49 A CA 1.056 53.062 52.037 -0.051 0.000 0.608 49 A CB -1.324 17.706 19.000 0.051 0.000 0.920 49 A HN 0.815 nan 8.150 nan 0.000 0.465 50 Y N 0.178 120.498 120.300 0.035 0.000 2.511 50 Y HA 0.486 5.036 4.550 -0.000 0.000 0.332 50 Y C -2.469 173.451 175.900 0.034 0.000 1.177 50 Y CA -3.488 54.630 58.100 0.030 0.000 1.422 50 Y CB -0.689 37.787 38.460 0.027 0.000 1.271 50 Y HN 0.181 nan 8.280 nan 0.000 0.550 51 P HA 0.121 nan 4.420 nan 0.000 0.269 51 P C -0.412 176.952 177.300 0.107 0.000 1.252 51 P CA 0.301 63.439 63.100 0.063 0.000 0.780 51 P CB 0.448 32.189 31.700 0.068 0.000 0.829 52 I N 3.028 123.617 120.570 0.033 0.000 2.363 52 I HA 0.152 4.322 4.170 -0.000 0.000 0.292 52 I C 0.960 177.105 176.117 0.046 0.000 1.075 52 I CA -0.062 61.280 61.300 0.070 0.000 1.333 52 I CB 0.058 38.064 38.000 0.009 0.000 1.415 52 I HN 0.506 nan 8.210 nan 0.000 0.502 53 A N 6.245 129.101 122.820 0.060 0.000 2.739 53 A HA -0.233 4.087 4.320 -0.000 0.000 0.296 53 A C 1.167 178.769 177.584 0.029 0.000 1.488 53 A CA 0.835 52.894 52.037 0.037 0.000 0.746 53 A CB -1.317 17.697 19.000 0.022 0.000 1.047 53 A HN 0.837 nan 8.150 nan 0.000 0.477 54 K N -1.915 118.507 120.400 0.037 0.000 3.495 54 K HA -0.218 4.102 4.320 -0.000 0.000 0.315 54 K C -0.266 176.348 176.600 0.023 0.000 1.301 54 K CA 1.674 57.980 56.287 0.030 0.000 0.985 54 K CB -1.806 30.707 32.500 0.023 0.000 1.244 54 K HN 1.011 nan 8.250 nan 0.000 0.433 55 D N 0.720 121.131 120.400 0.019 0.000 2.381 55 D HA 0.216 4.856 4.640 -0.000 0.000 0.235 55 D C -1.469 174.834 176.300 0.005 0.000 1.068 55 D CA -2.056 51.951 54.000 0.012 0.000 0.832 55 D CB 1.469 42.274 40.800 0.008 0.000 1.101 55 D HN -0.108 nan 8.370 nan 0.000 0.515 56 P HA -0.067 nan 4.420 nan 0.000 0.233 56 P C 0.245 177.546 177.300 0.000 0.000 1.167 56 P CA 0.743 63.843 63.100 -0.001 0.000 0.770 56 P CB 0.880 32.584 31.700 0.008 0.000 0.837 57 Q N -0.378 119.430 119.800 0.012 0.000 2.298 57 Q HA 0.646 4.986 4.340 -0.000 0.000 0.181 57 Q C 0.170 176.183 176.000 0.023 0.000 1.004 57 Q CA -0.710 55.113 55.803 0.032 0.000 1.050 57 Q CB 0.891 29.653 28.738 0.040 0.000 1.254 57 Q HN 0.014 nan 8.270 nan 0.000 0.531 58 G N -0.377 108.447 108.800 0.041 0.000 2.318 58 G HA2 0.185 4.145 3.960 -0.000 0.000 0.306 58 G HA3 0.185 4.145 3.960 -0.000 0.000 0.306 58 G C -2.142 172.677 174.900 -0.134 0.000 1.696 58 G CA -0.742 44.307 45.100 -0.085 0.000 0.905 58 G HN 0.363 nan 8.290 nan 0.000 0.700 59 Y N 0.348 120.478 120.300 -0.283 0.000 2.281 59 Y HA 0.728 5.278 4.550 0.000 0.000 0.337 59 Y C -0.038 175.567 175.900 -0.492 0.000 1.304 59 Y CA 0.348 58.342 58.100 -0.177 0.000 1.465 59 Y CB 0.957 39.366 38.460 -0.085 0.000 1.350 59 Y HN 0.425 nan 8.280 nan 0.000 0.575 60 F N 2.521 122.520 119.950 0.082 0.000 2.604 60 F HA 0.510 5.037 4.527 -0.000 0.000 0.316 60 F C -1.627 174.278 175.800 0.176 0.000 1.136 60 F CA -0.761 57.305 58.000 0.111 0.000 0.989 60 F CB 1.281 40.285 39.000 0.006 0.000 1.258 60 F HN 0.070 nan 8.300 nan 0.000 0.451 61 L N 2.140 123.606 121.223 0.404 0.000 2.393 61 L HA 0.598 4.938 4.340 -0.000 0.000 0.260 61 L C -1.702 175.416 176.870 0.415 0.000 1.002 61 L CA -0.688 54.371 54.840 0.366 0.000 0.818 61 L CB 2.195 44.542 42.059 0.480 0.000 1.369 61 L HN 0.681 nan 8.230 nan 0.000 0.412 62 W N 2.339 123.635 121.300 -0.006 0.000 3.042 62 W HA 0.603 5.263 4.660 0.000 0.000 0.337 62 W C -1.941 174.477 176.519 -0.168 0.000 1.086 62 W CA -0.758 56.605 57.345 0.029 0.000 1.236 62 W CB 1.274 30.742 29.460 0.015 0.000 1.381 62 W HN 0.345 nan 8.180 nan 0.000 0.472 63 Y N 5.132 125.091 120.300 -0.568 0.000 2.681 63 Y HA 0.197 4.747 4.550 0.000 0.000 0.347 63 Y C 0.422 175.877 175.900 -0.742 0.000 1.029 63 Y CA -0.908 56.860 58.100 -0.554 0.000 1.279 63 Y CB 1.151 39.477 38.460 -0.223 0.000 1.096 63 Y HN 0.380 nan 8.280 nan 0.000 0.580 64 Q N 3.600 122.745 119.800 -1.091 0.000 2.271 64 Q HA 0.430 4.770 4.340 -0.000 0.000 0.273 64 Q C -0.794 175.059 176.000 -0.245 0.000 1.051 64 Q CA -0.187 55.236 55.803 -0.634 0.000 0.901 64 Q CB 0.684 29.037 28.738 -0.642 0.000 1.174 64 Q HN 0.571 nan 8.270 nan 0.000 0.385 65 V N 0.725 120.589 119.914 -0.083 0.000 3.087 65 V HA 0.564 4.684 4.120 -0.000 0.000 0.306 65 V C -1.288 174.833 176.094 0.045 0.000 1.187 65 V CA -1.083 61.215 62.300 -0.005 0.000 0.999 65 V CB 2.180 34.019 31.823 0.027 0.000 1.049 65 V HN 0.811 nan 8.190 nan 0.000 0.431 66 E N 4.389 124.611 120.200 0.036 0.000 2.156 66 E HA 0.778 5.128 4.350 -0.000 0.000 0.279 66 E C -0.456 176.194 176.600 0.083 0.000 0.965 66 E CA -0.477 55.946 56.400 0.039 0.000 0.789 66 E CB 1.842 31.546 29.700 0.008 0.000 1.098 66 E HN 0.884 nan 8.360 nan 0.000 0.397 67 M N 0.447 120.133 119.600 0.143 0.000 2.773 67 M HA 0.558 5.038 4.480 -0.000 0.000 0.270 67 M C -2.931 173.476 176.300 0.178 0.000 1.238 67 M CA -2.423 52.967 55.300 0.149 0.000 0.832 67 M CB 2.155 34.839 32.600 0.141 0.000 1.672 67 M HN 0.006 nan 8.290 nan 0.000 0.480 68 P HA 0.000 nan 4.420 nan 0.000 0.264 68 P C -0.040 177.343 177.300 0.139 0.000 1.193 68 P CA 0.358 63.521 63.100 0.105 0.000 0.763 68 P CB 0.325 32.069 31.700 0.073 0.000 0.810 69 E N 3.806 124.096 120.200 0.151 0.000 2.150 69 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 69 E C 0.783 177.427 176.600 0.072 0.000 0.985 69 E CA 1.511 58.025 56.400 0.190 0.000 0.814 69 E CB -0.824 28.968 29.700 0.153 0.000 0.752 69 E HN 0.502 nan 8.360 nan 0.000 0.466 70 D N 1.469 121.892 120.400 0.038 0.000 2.194 70 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 70 D C 1.855 178.131 176.300 -0.039 0.000 0.964 70 D CA 0.543 54.546 54.000 0.005 0.000 0.846 70 D CB -0.559 40.251 40.800 0.016 0.000 0.962 70 D HN 0.211 nan 8.370 nan 0.000 0.490 71 R N 0.610 121.079 120.500 -0.051 0.000 2.276 71 R HA 0.069 4.409 4.340 -0.000 0.000 0.203 71 R C 2.417 178.547 176.300 -0.283 0.000 1.017 71 R CA 0.228 56.248 56.100 -0.133 0.000 1.010 71 R CB -0.251 30.014 30.300 -0.059 0.000 0.900 71 R HN 0.089 nan 8.270 nan 0.000 0.469 72 V N 2.247 122.010 119.914 -0.251 0.000 2.231 72 V HA -0.366 3.754 4.120 -0.000 0.000 0.250 72 V C 1.580 177.476 176.094 -0.331 0.000 1.058 72 V CA 2.187 64.266 62.300 -0.370 0.000 1.022 72 V CB -0.304 31.215 31.823 -0.508 0.000 0.640 72 V HN 0.360 nan 8.190 nan 0.000 0.445 73 N N 0.410 118.966 118.700 -0.240 0.000 2.104 73 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 73 N C 1.566 176.948 175.510 -0.213 0.000 1.024 73 N CA 1.985 54.923 53.050 -0.187 0.000 0.853 73 N CB -0.716 37.700 38.487 -0.120 0.000 1.008 73 N HN 0.644 nan 8.380 nan 0.000 0.424 74 D N 1.120 121.364 120.400 -0.261 0.000 2.117 74 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 74 D C 2.140 178.145 176.300 -0.492 0.000 0.987 74 D CA 0.390 54.215 54.000 -0.292 0.000 0.829 74 D CB -0.297 40.350 40.800 -0.255 0.000 0.961 74 D HN 0.230 nan 8.370 nan 0.000 0.460 75 L N 0.757 121.506 121.223 -0.788 0.000 2.046 75 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 75 L C 2.331 179.022 176.870 -0.298 0.000 1.077 75 L CA 1.529 55.932 54.840 -0.727 0.000 0.747 75 L CB -0.161 41.532 42.059 -0.610 0.000 0.896 75 L HN -0.062 nan 8.230 nan 0.000 0.432 76 A N -0.097 122.570 122.820 -0.255 0.000 1.930 76 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 76 A C 2.418 179.937 177.584 -0.107 0.000 1.175 76 A CA 1.642 53.585 52.037 -0.156 0.000 0.627 76 A CB -0.643 18.271 19.000 -0.145 0.000 0.815 76 A HN 0.534 nan 8.150 nan 0.000 0.443 77 R N -0.428 120.005 120.500 -0.111 0.000 2.091 77 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 77 R C 1.829 178.110 176.300 -0.032 0.000 1.136 77 R CA 1.865 57.928 56.100 -0.061 0.000 0.959 77 R CB -0.206 30.062 30.300 -0.054 0.000 0.856 77 R HN 0.444 nan 8.270 nan 0.000 0.437 78 E N 0.349 120.538 120.200 -0.018 0.000 2.204 78 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 78 E C 1.839 178.435 176.600 -0.007 0.000 0.989 78 E CA 0.893 57.306 56.400 0.022 0.000 0.824 78 E CB -0.013 29.750 29.700 0.106 0.000 0.756 78 E HN 0.380 nan 8.360 nan 0.000 0.477 79 L N 0.265 121.468 121.223 -0.033 0.000 2.072 79 L HA -0.102 4.238 4.340 -0.000 0.000 0.205 79 L C 2.203 179.054 176.870 -0.032 0.000 1.079 79 L CA 0.878 55.693 54.840 -0.041 0.000 0.752 79 L CB -0.457 41.566 42.059 -0.060 0.000 0.906 79 L HN 0.071 nan 8.230 nan 0.000 0.436 80 R N 0.654 121.137 120.500 -0.029 0.000 2.120 80 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 80 R C 2.120 178.410 176.300 -0.017 0.000 1.123 80 R CA 1.182 57.269 56.100 -0.021 0.000 0.975 80 R CB -0.859 29.429 30.300 -0.020 0.000 0.866 80 R HN 0.420 nan 8.270 nan 0.000 0.446 81 I N 1.331 121.892 120.570 -0.015 0.000 2.185 81 I HA -0.251 3.919 4.170 -0.000 0.000 0.246 81 I C 0.746 176.854 176.117 -0.014 0.000 1.088 81 I CA 1.229 62.522 61.300 -0.012 0.000 1.347 81 I CB -0.312 37.683 38.000 -0.008 0.000 1.041 81 I HN -0.029 nan 8.210 nan 0.000 0.415 82 R N 2.322 122.811 120.500 -0.019 0.000 2.489 82 R HA -0.010 4.330 4.340 -0.000 0.000 0.287 82 R C 0.628 176.916 176.300 -0.021 0.000 1.053 82 R CA 0.104 56.191 56.100 -0.022 0.000 1.036 82 R CB 0.025 30.308 30.300 -0.029 0.000 0.966 82 R HN 0.360 nan 8.270 nan 0.000 0.432 83 D N 1.254 121.642 120.400 -0.019 0.000 2.234 83 D HA -0.110 4.530 4.640 -0.000 0.000 0.205 83 D C 0.738 177.026 176.300 -0.020 0.000 0.962 83 D CA 0.620 54.610 54.000 -0.016 0.000 0.855 83 D CB -0.020 40.772 40.800 -0.013 0.000 0.951 83 D HN 0.285 nan 8.370 nan 0.000 0.500 84 N N 0.361 119.045 118.700 -0.027 0.000 2.223 84 N HA -0.064 4.676 4.740 -0.000 0.000 0.185 84 N C 0.069 175.554 175.510 -0.041 0.000 1.016 84 N CA 0.374 53.402 53.050 -0.036 0.000 0.863 84 N CB -0.124 38.334 38.487 -0.048 0.000 0.983 84 N HN 0.131 nan 8.380 nan 0.000 0.429 85 V N 3.865 123.757 119.914 -0.037 0.000 2.393 85 V HA 0.005 4.125 4.120 -0.000 0.000 0.257 85 V C 1.431 177.508 176.094 -0.027 0.000 1.040 85 V CA -0.028 62.251 62.300 -0.035 0.000 1.097 85 V CB 0.255 32.060 31.823 -0.030 0.000 1.101 85 V HN 0.127 nan 8.190 nan 0.000 0.479 86 R N 3.502 123.981 120.500 -0.035 0.000 2.081 86 R HA 0.054 4.394 4.340 -0.000 0.000 0.235 86 R C 0.648 176.942 176.300 -0.010 0.000 1.131 86 R CA 1.126 57.211 56.100 -0.025 0.000 0.960 86 R CB -0.089 30.185 30.300 -0.043 0.000 0.856 86 R HN 0.559 nan 8.270 nan 0.000 0.436 87 R N 0.142 120.633 120.500 -0.016 0.000 2.510 87 R HA 0.365 4.705 4.340 -0.000 0.000 0.287 87 R C -1.078 175.233 176.300 0.018 0.000 1.084 87 R CA -0.442 55.664 56.100 0.011 0.000 0.934 87 R CB 2.534 32.852 30.300 0.030 0.000 1.201 87 R HN -0.174 nan 8.270 nan 0.000 0.431 88 V N 3.467 123.392 119.914 0.019 0.000 2.837 88 V HA 0.603 4.723 4.120 -0.000 0.000 0.310 88 V C 0.228 176.346 176.094 0.040 0.000 1.059 88 V CA -0.627 61.686 62.300 0.022 0.000 1.004 88 V CB 1.719 33.539 31.823 -0.006 0.000 1.045 88 V HN 0.679 nan 8.190 nan 0.000 0.465 89 M N 3.232 122.863 119.600 0.051 0.000 2.342 89 M HA 0.396 4.876 4.480 -0.000 0.000 0.260 89 M C -2.165 174.178 176.300 0.072 0.000 1.023 89 M CA -0.091 55.249 55.300 0.066 0.000 0.919 89 M CB 1.583 34.244 32.600 0.102 0.000 2.048 89 M HN 0.451 nan 8.290 nan 0.000 0.479 90 V N 4.687 124.625 119.914 0.040 0.000 2.667 90 V HA 0.908 5.028 4.120 -0.000 0.000 0.308 90 V C -0.528 175.617 176.094 0.086 0.000 1.048 90 V CA -0.682 61.638 62.300 0.034 0.000 0.928 90 V CB 2.162 33.939 31.823 -0.077 0.000 1.004 90 V HN 0.668 nan 8.190 nan 0.000 0.444 91 V N 2.864 122.872 119.914 0.157 0.000 2.891 91 V HA 0.362 4.482 4.120 -0.000 0.000 0.304 91 V C -0.283 175.983 176.094 0.287 0.000 1.171 91 V CA -1.116 61.299 62.300 0.191 0.000 0.943 91 V CB 2.145 34.071 31.823 0.172 0.000 1.037 91 V HN 0.902 nan 8.190 nan 0.000 0.427 92 K N 2.330 122.887 120.400 0.261 0.000 2.412 92 K HA 0.288 4.608 4.320 -0.000 0.000 0.281 92 K C 0.062 176.718 176.600 0.093 0.000 1.027 92 K CA 0.011 56.402 56.287 0.173 0.000 0.989 92 K CB 0.570 33.130 32.500 0.100 0.000 0.935 92 K HN 0.736 nan 8.250 nan 0.000 0.475 93 S N 3.882 119.600 115.700 0.030 0.000 2.481 93 S HA 0.105 4.575 4.470 -0.000 0.000 0.276 93 S C -0.884 173.738 174.600 0.037 0.000 1.247 93 S CA -0.687 57.551 58.200 0.065 0.000 1.053 93 S CB 1.046 64.283 63.200 0.062 0.000 0.925 93 S HN 0.485 nan 8.310 nan 0.000 0.491 94 Q N 1.667 121.504 119.800 0.062 0.000 2.342 94 Q HA 0.365 4.705 4.340 -0.000 0.000 0.267 94 Q C -0.641 175.400 176.000 0.068 0.000 1.038 94 Q CA -0.646 55.188 55.803 0.052 0.000 0.832 94 Q CB 1.267 30.035 28.738 0.050 0.000 1.323 94 Q HN 0.557 nan 8.270 nan 0.000 0.448 95 E N 2.727 122.964 120.200 0.063 0.000 2.415 95 E HA 0.086 4.436 4.350 -0.000 0.000 0.263 95 E C -1.949 174.704 176.600 0.088 0.000 0.995 95 E CA -1.259 55.181 56.400 0.066 0.000 0.915 95 E CB -0.106 29.627 29.700 0.054 0.000 0.951 95 E HN 0.348 nan 8.360 nan 0.000 0.449 96 P HA -0.100 nan 4.420 nan 0.000 0.265 96 P C -1.057 176.317 177.300 0.123 0.000 1.187 96 P CA 0.376 63.526 63.100 0.083 0.000 0.766 96 P CB 0.253 31.974 31.700 0.035 0.000 0.820 97 F N 4.132 124.080 119.950 -0.002 0.000 2.361 97 F HA 0.324 4.851 4.527 -0.000 0.000 0.364 97 F C -0.255 175.541 175.800 -0.007 0.000 1.117 97 F CA -1.338 56.661 58.000 -0.003 0.000 1.071 97 F CB 0.346 39.346 39.000 -0.000 0.000 1.188 97 F HN 0.052 nan 8.300 nan 0.000 0.464 98 L N 4.355 125.363 121.223 -0.357 0.000 2.439 98 L HA 0.746 5.086 4.340 -0.000 0.000 0.269 98 L C -0.333 176.401 176.870 -0.227 0.000 1.179 98 L CA -0.607 54.095 54.840 -0.230 0.000 0.828 98 L CB -0.078 41.854 42.059 -0.213 0.000 1.106 98 L HN 0.594 nan 8.230 nan 0.000 0.467 99 A N 2.430 125.211 122.820 -0.065 0.000 2.356 99 A HA 0.543 4.863 4.320 -0.000 0.000 0.310 99 A C 0.097 177.669 177.584 -0.021 0.000 1.075 99 A CA -0.479 51.555 52.037 -0.004 0.000 0.746 99 A CB 0.311 19.352 19.000 0.069 0.000 1.221 99 A HN 1.009 nan 8.150 nan 0.000 0.443 100 N N 0.454 119.142 118.700 -0.019 0.000 2.608 100 N HA -0.134 4.606 4.740 -0.000 0.000 0.273 100 N C 0.472 175.960 175.510 -0.035 0.000 1.133 100 N CA 0.001 53.039 53.050 -0.020 0.000 0.726 100 N CB -0.363 38.119 38.487 -0.007 0.000 0.890 100 N HN 1.368 nan 8.380 nan 0.000 0.548 101 A N 0.000 122.790 122.820 -0.050 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 52.004 52.037 -0.054 0.000 0.836 101 A CB 0.000 18.962 19.000 -0.064 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486