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 1ibz_1_A DATA FIRST_RESID 2 DATA SEQUENCE HNFNVVINAY DTTIPELNVE GVTVKNIRAF NVLNEPETLV VKKGDAVKVV DATA SEQUENCE VENKSPISEG FSIDAFGVQE VIKAGETKTI SFTADKAGAF TIWCQLHPKN DATA SEQUENCE IHLPGTLNVV E 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.135 175.328 -0.321 0.000 0.993 2 H CA 0.000 55.879 56.048 -0.282 0.000 1.023 2 H CB 0.000 29.648 29.762 -0.190 0.000 1.292 3 N N 3.142 121.503 118.700 -0.566 0.000 2.407 3 N HA -0.178 4.562 4.740 0.000 0.000 0.284 3 N C -1.726 173.555 175.510 -0.383 0.000 1.508 3 N CA 1.057 53.834 53.050 -0.455 0.000 0.779 3 N CB -1.270 36.854 38.487 -0.605 0.000 0.916 3 N HN 0.380 nan 8.380 nan 0.000 0.474 4 F N 1.827 121.709 119.950 -0.115 0.000 2.411 4 F HA 0.541 5.068 4.527 0.000 0.000 0.324 4 F C 1.193 176.958 175.800 -0.058 0.000 1.086 4 F CA -0.555 57.413 58.000 -0.054 0.000 1.028 4 F CB 1.029 40.023 39.000 -0.009 0.000 1.284 4 F HN 0.352 nan 8.300 nan 0.000 0.501 5 N N 0.909 119.724 118.700 0.191 0.000 2.531 5 N HA 0.347 5.087 4.740 0.000 0.000 0.268 5 N C -1.706 173.864 175.510 0.099 0.000 1.023 5 N CA -0.154 52.949 53.050 0.087 0.000 0.896 5 N CB 2.120 40.636 38.487 0.048 0.000 1.233 5 N HN 0.145 nan 8.380 nan 0.000 0.512 6 V N 2.525 122.478 119.914 0.064 0.000 2.384 6 V HA 0.405 4.525 4.120 0.000 0.000 0.287 6 V C 0.061 176.187 176.094 0.054 0.000 1.020 6 V CA -0.709 61.638 62.300 0.079 0.000 0.850 6 V CB 2.013 33.902 31.823 0.110 0.000 0.987 6 V HN 0.238 nan 8.190 nan 0.000 0.436 7 V N 6.532 126.489 119.914 0.071 0.000 2.384 7 V HA 0.478 4.598 4.120 0.000 0.000 0.287 7 V C -0.035 176.102 176.094 0.072 0.000 1.020 7 V CA -0.453 61.879 62.300 0.053 0.000 0.850 7 V CB 1.765 33.613 31.823 0.042 0.000 0.987 7 V HN 0.665 nan 8.190 nan 0.000 0.436 8 I N 5.130 125.734 120.570 0.057 0.000 2.312 8 I HA 0.358 4.528 4.170 0.000 0.000 0.291 8 I C -0.144 175.951 176.117 -0.037 0.000 1.031 8 I CA -0.001 61.328 61.300 0.049 0.000 1.293 8 I CB 0.757 38.808 38.000 0.085 0.000 1.403 8 I HN 0.658 nan 8.210 nan 0.000 0.484 9 N N 4.488 123.144 118.700 -0.072 0.000 2.269 9 N HA 0.675 5.415 4.740 0.000 0.000 0.304 9 N C -0.798 174.464 175.510 -0.413 0.000 1.072 9 N CA -0.534 52.367 53.050 -0.248 0.000 0.802 9 N CB 2.083 40.398 38.487 -0.287 0.000 1.348 9 N HN 0.646 nan 8.380 nan 0.000 0.484 10 A N 1.569 124.071 122.820 -0.529 0.000 2.306 10 A HA 0.640 4.960 4.320 0.000 0.000 0.314 10 A C -1.475 175.630 177.584 -0.798 0.000 1.164 10 A CA -0.288 51.433 52.037 -0.527 0.000 0.822 10 A CB 0.149 18.971 19.000 -0.298 0.000 1.130 10 A HN 0.699 nan 8.150 nan 0.000 0.496 11 Y N 0.865 120.906 120.300 -0.432 0.000 2.329 11 Y HA 0.335 4.885 4.550 0.000 0.000 0.328 11 Y C -0.324 175.361 175.900 -0.358 0.000 0.992 11 Y CA -0.756 57.166 58.100 -0.297 0.000 1.151 11 Y CB 2.106 40.439 38.460 -0.211 0.000 1.150 11 Y HN 0.661 nan 8.280 nan 0.000 0.450 12 D N 3.251 123.670 120.400 0.031 0.000 2.477 12 D HA 0.217 4.857 4.640 0.000 0.000 0.239 12 D C -0.908 175.490 176.300 0.163 0.000 1.102 12 D CA -0.109 54.036 54.000 0.241 0.000 0.901 12 D CB 0.852 41.854 40.800 0.337 0.000 1.026 12 D HN 0.467 nan 8.370 nan 0.000 0.515 13 T N 2.478 117.117 114.554 0.141 0.000 2.758 13 T HA 0.449 4.799 4.350 0.000 0.000 0.285 13 T C -0.148 174.602 174.700 0.083 0.000 0.981 13 T CA -0.384 61.773 62.100 0.095 0.000 0.965 13 T CB 1.426 70.332 68.868 0.062 0.000 0.927 13 T HN 0.125 nan 8.240 nan 0.000 0.448 14 T N 4.127 118.719 114.554 0.065 0.000 2.965 14 T HA 0.477 4.827 4.350 0.000 0.000 0.306 14 T C -0.306 174.415 174.700 0.036 0.000 0.991 14 T CA -0.479 61.652 62.100 0.050 0.000 1.001 14 T CB 0.316 69.214 68.868 0.049 0.000 0.984 14 T HN 0.490 nan 8.240 nan 0.000 0.446 15 I N 5.070 125.657 120.570 0.028 0.000 2.537 15 I HA 0.257 4.427 4.170 0.000 0.000 0.276 15 I C -1.917 174.210 176.117 0.017 0.000 1.063 15 I CA -2.493 58.819 61.300 0.021 0.000 1.144 15 I CB 2.147 40.157 38.000 0.017 0.000 1.252 15 I HN 0.300 nan 8.210 nan 0.000 0.480 16 P HA -0.181 nan 4.420 nan 0.000 0.216 16 P C 0.137 177.443 177.300 0.011 0.000 1.154 16 P CA 1.457 64.565 63.100 0.013 0.000 0.865 16 P CB 0.295 32.002 31.700 0.012 0.000 0.789 17 E N -1.063 119.143 120.200 0.010 0.000 2.294 17 E HA 0.346 4.696 4.350 0.000 0.000 0.272 17 E C -1.727 174.878 176.600 0.007 0.000 0.896 17 E CA -0.902 55.503 56.400 0.008 0.000 0.802 17 E CB 0.798 30.502 29.700 0.007 0.000 1.267 17 E HN -0.210 nan 8.360 nan 0.000 0.406 18 L N 4.378 125.605 121.223 0.006 0.000 2.275 18 L HA 0.547 4.887 4.340 0.000 0.000 0.288 18 L C -1.395 175.478 176.870 0.004 0.000 1.046 18 L CA -0.052 54.791 54.840 0.005 0.000 0.805 18 L CB 0.942 43.003 42.059 0.004 0.000 1.193 18 L HN 0.522 nan 8.230 nan 0.000 0.426 19 N N 3.775 122.477 118.700 0.004 0.000 2.540 19 N HA 0.661 5.401 4.740 0.000 0.000 0.275 19 N C -1.750 173.761 175.510 0.003 0.000 1.053 19 N CA -0.331 52.720 53.050 0.003 0.000 0.876 19 N CB 1.688 40.178 38.487 0.004 0.000 1.284 19 N HN 0.450 nan 8.380 nan 0.000 0.518 20 V N -0.225 119.690 119.914 0.002 0.000 2.777 20 V HA 0.546 4.666 4.120 0.000 0.000 0.306 20 V C -0.055 176.039 176.094 0.001 0.000 1.112 20 V CA -0.937 61.364 62.300 0.001 0.000 0.917 20 V CB 1.690 33.514 31.823 0.001 0.000 1.018 20 V HN 0.766 nan 8.190 nan 0.000 0.426 21 E N 2.977 123.178 120.200 0.001 0.000 2.403 21 E HA -0.262 4.088 4.350 0.000 0.000 0.241 21 E C 1.267 177.868 176.600 0.001 0.000 1.201 21 E CA 0.905 57.305 56.400 0.001 0.000 0.721 21 E CB -1.510 28.190 29.700 0.000 0.000 1.245 21 E HN 2.192 nan 8.360 nan 0.000 0.392 22 G N -1.733 107.067 108.800 0.001 0.000 2.179 22 G HA2 -0.343 3.617 3.960 0.000 0.000 0.260 22 G HA3 -0.343 3.617 3.960 0.000 0.000 0.260 22 G C 0.348 175.249 174.900 0.001 0.000 0.977 22 G CA 0.163 45.264 45.100 0.001 0.000 0.641 22 G HN 0.370 nan 8.290 nan 0.000 0.533 23 V N 1.177 121.092 119.914 0.001 0.000 2.472 23 V HA 0.709 4.829 4.120 0.000 0.000 0.290 23 V C 0.363 176.457 176.094 0.001 0.000 1.037 23 V CA 0.061 62.361 62.300 0.001 0.000 0.908 23 V CB 1.805 33.628 31.823 -0.000 0.000 0.985 23 V HN 0.264 nan 8.190 nan 0.000 0.454 24 T N 4.085 118.640 114.554 0.001 0.000 2.809 24 T HA 0.627 4.977 4.350 0.000 0.000 0.284 24 T C -0.620 174.081 174.700 0.002 0.000 0.992 24 T CA -0.366 61.735 62.100 0.002 0.000 0.957 24 T CB 1.487 70.356 68.868 0.002 0.000 0.942 24 T HN 0.363 nan 8.240 nan 0.000 0.439 25 V N 4.541 124.456 119.914 0.003 0.000 2.588 25 V HA 0.603 4.723 4.120 0.000 0.000 0.304 25 V C -0.164 175.933 176.094 0.005 0.000 1.042 25 V CA -1.060 61.242 62.300 0.003 0.000 0.877 25 V CB 2.009 33.833 31.823 0.002 0.000 0.996 25 V HN 0.886 nan 8.190 nan 0.000 0.425 26 K N 2.430 122.834 120.400 0.005 0.000 2.295 26 K HA 0.590 4.910 4.320 0.000 0.000 0.239 26 K C -0.222 176.383 176.600 0.008 0.000 0.991 26 K CA -0.810 55.481 56.287 0.007 0.000 0.845 26 K CB 1.217 33.720 32.500 0.006 0.000 1.197 26 K HN 0.466 nan 8.250 nan 0.000 0.441 27 N N 0.774 119.480 118.700 0.010 0.000 2.696 27 N HA -0.180 4.560 4.740 0.000 0.000 0.256 27 N C -0.949 174.570 175.510 0.015 0.000 1.031 27 N CA 0.817 53.874 53.050 0.012 0.000 0.730 27 N CB -1.325 37.168 38.487 0.011 0.000 0.894 27 N HN 0.593 nan 8.380 nan 0.000 0.544 28 I N 0.518 121.098 120.570 0.016 0.000 2.342 28 I HA 0.277 4.447 4.170 0.000 0.000 0.291 28 I C 0.887 177.021 176.117 0.027 0.000 1.010 28 I CA -0.241 61.070 61.300 0.018 0.000 1.308 28 I CB 1.187 39.196 38.000 0.014 0.000 1.400 28 I HN -0.002 nan 8.210 nan 0.000 0.488 29 R N 5.635 126.155 120.500 0.034 0.000 2.508 29 R HA 0.766 5.106 4.340 0.000 0.000 0.283 29 R C -2.090 174.248 176.300 0.063 0.000 1.120 29 R CA -0.640 55.490 56.100 0.051 0.000 0.958 29 R CB 2.027 32.356 30.300 0.047 0.000 1.215 29 R HN 0.729 nan 8.270 nan 0.000 0.427 30 A N 4.624 127.495 122.820 0.085 0.000 2.465 30 A HA 0.606 4.926 4.320 0.000 0.000 0.292 30 A C -2.013 175.659 177.584 0.147 0.000 1.041 30 A CA -0.623 51.471 52.037 0.095 0.000 0.718 30 A CB 1.087 20.112 19.000 0.042 0.000 1.266 30 A HN 0.532 nan 8.150 nan 0.000 0.403 31 F N 3.804 123.776 119.950 0.037 0.000 2.477 31 F HA 0.677 5.204 4.527 0.000 0.000 0.335 31 F C -0.589 175.243 175.800 0.054 0.000 1.130 31 F CA -0.346 57.680 58.000 0.044 0.000 0.948 31 F CB 1.302 40.313 39.000 0.018 0.000 1.154 31 F HN 0.626 nan 8.300 nan 0.000 0.439 32 N N 3.787 122.182 118.700 -0.508 0.000 2.610 32 N HA 0.543 5.283 4.740 0.000 0.000 0.264 32 N C -1.951 173.357 175.510 -0.338 0.000 1.348 32 N CA -0.569 52.326 53.050 -0.258 0.000 0.819 32 N CB 2.721 41.170 38.487 -0.063 0.000 1.521 32 N HN 0.281 nan 8.380 nan 0.000 0.497 33 V N 1.866 121.665 119.914 -0.190 0.000 2.487 33 V HA 0.505 4.625 4.120 0.000 0.000 0.298 33 V C -0.921 175.069 176.094 -0.174 0.000 1.028 33 V CA -0.604 61.520 62.300 -0.294 0.000 0.860 33 V CB 1.667 33.159 31.823 -0.551 0.000 0.991 33 V HN 0.411 nan 8.190 nan 0.000 0.427 34 L N 4.225 125.435 121.223 -0.022 0.000 2.365 34 L HA 0.511 4.851 4.340 0.000 0.000 0.273 34 L C 0.107 177.058 176.870 0.135 0.000 1.000 34 L CA -0.431 54.473 54.840 0.108 0.000 0.819 34 L CB 1.894 44.042 42.059 0.150 0.000 1.284 34 L HN 0.567 nan 8.230 nan 0.000 0.418 35 N N 2.337 121.159 118.700 0.203 0.000 2.434 35 N HA 0.321 5.061 4.740 0.000 0.000 0.272 35 N C -0.954 174.647 175.510 0.152 0.000 1.040 35 N CA -0.361 52.817 53.050 0.213 0.000 0.956 35 N CB 1.143 39.783 38.487 0.254 0.000 1.108 35 N HN 0.538 nan 8.380 nan 0.000 0.481 36 E N 3.177 123.457 120.200 0.132 0.000 2.235 36 E HA 0.265 4.615 4.350 0.000 0.000 0.252 36 E C -2.400 174.260 176.600 0.100 0.000 0.886 36 E CA -1.659 54.804 56.400 0.105 0.000 0.767 36 E CB 2.112 31.873 29.700 0.101 0.000 1.205 36 E HN 0.382 nan 8.360 nan 0.000 0.421 37 P HA 0.122 nan 4.420 nan 0.000 0.276 37 P C -0.159 177.194 177.300 0.089 0.000 1.244 37 P CA -0.204 62.946 63.100 0.083 0.000 0.801 37 P CB 1.486 33.231 31.700 0.075 0.000 1.006 38 E N -0.429 119.814 120.200 0.072 0.000 2.230 38 E HA 0.018 4.368 4.350 0.000 0.000 0.192 38 E C 0.048 176.674 176.600 0.042 0.000 0.987 38 E CA 0.933 57.376 56.400 0.071 0.000 0.841 38 E CB 0.072 29.808 29.700 0.059 0.000 0.783 38 E HN 0.485 nan 8.360 nan 0.000 0.481 39 T N 1.348 115.915 114.554 0.023 0.000 2.797 39 T HA 0.506 4.856 4.350 0.000 0.000 0.279 39 T C -0.395 174.267 174.700 -0.063 0.000 0.991 39 T CA -0.473 61.625 62.100 -0.004 0.000 0.979 39 T CB 1.273 70.145 68.868 0.008 0.000 0.943 39 T HN -0.042 nan 8.240 nan 0.000 0.444 40 L N 3.056 124.209 121.223 -0.118 0.000 2.381 40 L HA 0.663 5.003 4.340 0.000 0.000 0.274 40 L C -0.893 175.885 176.870 -0.154 0.000 0.988 40 L CA -1.160 53.483 54.840 -0.328 0.000 0.824 40 L CB 1.986 43.710 42.059 -0.559 0.000 1.263 40 L HN 0.340 nan 8.230 nan 0.000 0.410 41 V N 4.141 124.010 119.914 -0.076 0.000 2.409 41 V HA 0.600 4.720 4.120 0.000 0.000 0.291 41 V C 0.077 176.252 176.094 0.136 0.000 1.020 41 V CA -0.570 61.760 62.300 0.051 0.000 0.848 41 V CB 2.031 33.897 31.823 0.071 0.000 0.990 41 V HN 0.579 nan 8.190 nan 0.000 0.430 42 V N 2.246 122.237 119.914 0.129 0.000 3.156 42 V HA 0.739 4.859 4.120 0.000 0.000 0.311 42 V C -0.659 175.500 176.094 0.107 0.000 1.208 42 V CA -1.117 61.272 62.300 0.148 0.000 1.063 42 V CB 2.239 34.141 31.823 0.131 0.000 1.098 42 V HN 0.714 nan 8.190 nan 0.000 0.452 43 K N 0.734 121.183 120.400 0.083 0.000 2.156 43 K HA 0.445 4.765 4.320 0.000 0.000 0.254 43 K C -0.297 176.343 176.600 0.067 0.000 0.950 43 K CA -0.838 55.492 56.287 0.071 0.000 0.849 43 K CB 1.636 34.168 32.500 0.053 0.000 1.100 43 K HN 0.857 nan 8.250 nan 0.000 0.434 44 K N 1.212 121.663 120.400 0.084 0.000 2.489 44 K HA -0.027 4.293 4.320 0.000 0.000 0.278 44 K C 0.521 177.156 176.600 0.059 0.000 1.000 44 K CA 1.537 57.880 56.287 0.094 0.000 1.012 44 K CB 0.112 32.678 32.500 0.110 0.000 0.903 44 K HN 0.816 nan 8.250 nan 0.000 0.485 45 G N 2.934 111.764 108.800 0.049 0.000 2.217 45 G HA2 -0.212 3.748 3.960 0.000 0.000 0.246 45 G HA3 -0.212 3.748 3.960 0.000 0.000 0.246 45 G C -0.321 174.574 174.900 -0.009 0.000 0.990 45 G CA 0.185 45.301 45.100 0.027 0.000 0.627 45 G HN 0.721 nan 8.290 nan 0.000 0.522 46 D N 1.269 121.654 120.400 -0.025 0.000 2.382 46 D HA 0.547 5.187 4.640 0.000 0.000 0.245 46 D C 0.754 176.982 176.300 -0.121 0.000 1.120 46 D CA 0.888 54.856 54.000 -0.053 0.000 0.890 46 D CB 1.268 42.048 40.800 -0.033 0.000 1.201 46 D HN 0.708 nan 8.370 nan 0.000 0.433 47 A N 2.178 124.931 122.820 -0.111 0.000 2.309 47 A HA 0.435 4.755 4.320 0.000 0.000 0.290 47 A C -0.189 177.263 177.584 -0.220 0.000 1.206 47 A CA -0.528 51.415 52.037 -0.157 0.000 0.850 47 A CB 0.433 19.382 19.000 -0.085 0.000 1.118 47 A HN 0.327 nan 8.150 nan 0.000 0.523 48 V N 2.923 122.573 119.914 -0.439 0.000 2.435 48 V HA 0.515 4.635 4.120 0.000 0.000 0.290 48 V C 0.092 175.976 176.094 -0.350 0.000 1.030 48 V CA -0.572 61.449 62.300 -0.465 0.000 0.881 48 V CB 1.515 32.764 31.823 -0.957 0.000 0.983 48 V HN 0.925 nan 8.190 nan 0.000 0.445 49 K N 3.550 123.869 120.400 -0.135 0.000 2.463 49 K HA 0.709 5.029 4.320 0.000 0.000 0.255 49 K C -1.743 174.865 176.600 0.013 0.000 0.942 49 K CA -0.430 55.806 56.287 -0.085 0.000 0.814 49 K CB 1.928 34.346 32.500 -0.137 0.000 1.122 49 K HN 0.466 nan 8.250 nan 0.000 0.425 50 V N 4.852 124.783 119.914 0.028 0.000 2.376 50 V HA 0.281 4.401 4.120 0.000 0.000 0.287 50 V C -0.498 175.544 176.094 -0.087 0.000 1.015 50 V CA -1.031 61.288 62.300 0.032 0.000 0.834 50 V CB 1.533 33.362 31.823 0.009 0.000 1.001 50 V HN 0.545 nan 8.190 nan 0.000 0.428 51 V N 6.145 126.022 119.914 -0.063 0.000 2.387 51 V HA 0.183 4.303 4.120 0.000 0.000 0.260 51 V C 0.234 176.265 176.094 -0.104 0.000 1.054 51 V CA -0.187 62.062 62.300 -0.086 0.000 0.967 51 V CB 1.261 33.045 31.823 -0.065 0.000 1.036 51 V HN 0.626 nan 8.190 nan 0.000 0.481 52 V N 5.740 125.554 119.914 -0.166 0.000 2.348 52 V HA 0.284 4.404 4.120 0.000 0.000 0.270 52 V C 0.335 176.377 176.094 -0.087 0.000 1.037 52 V CA -0.525 61.670 62.300 -0.174 0.000 0.872 52 V CB 0.996 32.618 31.823 -0.335 0.000 1.002 52 V HN 0.863 nan 8.190 nan 0.000 0.464 53 E N 3.737 123.911 120.200 -0.043 0.000 2.109 53 E HA 0.249 4.599 4.350 0.000 0.000 0.278 53 E C -0.400 176.195 176.600 -0.008 0.000 0.954 53 E CA -0.502 55.884 56.400 -0.024 0.000 0.779 53 E CB 1.070 30.762 29.700 -0.014 0.000 1.093 53 E HN 0.558 nan 8.360 nan 0.000 0.401 54 N N 3.194 121.890 118.700 -0.007 0.000 2.500 54 N HA 0.037 4.777 4.740 0.000 0.000 0.236 54 N C -0.055 175.449 175.510 -0.010 0.000 1.022 54 N CA -0.236 52.816 53.050 0.004 0.000 0.935 54 N CB 0.535 39.032 38.487 0.017 0.000 1.147 54 N HN 0.212 nan 8.380 nan 0.000 0.512 55 K N 0.713 121.098 120.400 -0.026 0.000 2.404 55 K HA 0.076 4.396 4.320 0.000 0.000 0.194 55 K C 0.340 176.901 176.600 -0.066 0.000 1.023 55 K CA -0.035 56.224 56.287 -0.047 0.000 1.094 55 K CB -0.099 32.362 32.500 -0.065 0.000 0.841 55 K HN 0.405 nan 8.250 nan 0.000 0.523 56 S N 2.640 118.310 115.700 -0.049 0.000 2.576 56 S HA 0.134 4.604 4.470 0.000 0.000 0.276 56 S C -1.589 173.007 174.600 -0.008 0.000 1.339 56 S CA -1.195 56.978 58.200 -0.044 0.000 1.039 56 S CB 0.820 64.016 63.200 -0.008 0.000 0.902 56 S HN 0.022 nan 8.310 nan 0.000 0.516 57 P HA 0.139 nan 4.420 nan 0.000 0.242 57 P C 0.118 177.438 177.300 0.033 0.000 1.197 57 P CA 0.434 63.542 63.100 0.013 0.000 0.765 57 P CB -0.538 31.171 31.700 0.015 0.000 0.936 58 I N -5.836 114.768 120.570 0.057 0.000 3.191 58 I HA 0.486 4.656 4.170 0.000 0.000 0.313 58 I C -0.567 175.613 176.117 0.106 0.000 1.193 58 I CA -1.466 59.883 61.300 0.082 0.000 0.968 58 I CB 1.892 39.955 38.000 0.105 0.000 1.262 58 I HN -0.454 nan 8.210 nan 0.000 0.456 59 S N 1.941 117.703 115.700 0.103 0.000 2.558 59 S HA 0.174 4.644 4.470 0.000 0.000 0.288 59 S C -0.276 174.389 174.600 0.109 0.000 1.318 59 S CA -0.176 58.073 58.200 0.081 0.000 1.056 59 S CB -0.062 63.167 63.200 0.050 0.000 0.853 59 S HN 0.481 nan 8.310 nan 0.000 0.505 60 E N 0.647 120.889 120.200 0.069 0.000 2.312 60 E HA 0.584 4.934 4.350 0.000 0.000 0.267 60 E C 0.061 176.665 176.600 0.006 0.000 0.894 60 E CA -0.637 55.810 56.400 0.079 0.000 0.773 60 E CB 2.022 31.827 29.700 0.176 0.000 1.241 60 E HN 0.667 nan 8.360 nan 0.000 0.432 61 G N 0.468 109.229 108.800 -0.065 0.000 2.400 61 G HA2 0.609 4.569 3.960 0.000 0.000 0.333 61 G HA3 0.609 4.569 3.960 0.000 0.000 0.333 61 G C -1.503 173.345 174.900 -0.087 0.000 1.143 61 G CA -0.472 44.544 45.100 -0.140 0.000 0.914 61 G HN 0.282 nan 8.290 nan 0.000 0.480 62 F N 1.787 121.588 119.950 -0.249 0.000 2.659 62 F HA 0.584 5.111 4.527 0.000 0.000 0.342 62 F C -0.258 175.370 175.800 -0.287 0.000 1.168 62 F CA -0.527 57.343 58.000 -0.217 0.000 1.003 62 F CB 1.650 40.592 39.000 -0.096 0.000 1.267 62 F HN 0.406 nan 8.300 nan 0.000 0.463 63 S N 6.271 121.582 115.700 -0.648 0.000 2.542 63 S HA 0.742 5.212 4.470 0.000 0.000 0.293 63 S C -0.841 173.537 174.600 -0.371 0.000 1.089 63 S CA -0.660 57.208 58.200 -0.554 0.000 0.961 63 S CB 2.087 64.731 63.200 -0.928 0.000 1.062 63 S HN 0.494 nan 8.310 nan 0.000 0.483 64 I N 2.328 122.807 120.570 -0.151 0.000 2.603 64 I HA 0.185 4.355 4.170 0.000 0.000 0.276 64 I C -0.387 175.716 176.117 -0.022 0.000 1.133 64 I CA -0.502 60.780 61.300 -0.031 0.000 1.070 64 I CB 1.559 39.484 38.000 -0.125 0.000 1.215 64 I HN 0.443 nan 8.210 nan 0.000 0.487 65 D N 3.887 124.350 120.400 0.105 0.000 2.126 65 D HA -0.259 4.381 4.640 0.000 0.000 0.190 65 D C 2.262 178.460 176.300 -0.170 0.000 1.001 65 D CA 2.035 56.049 54.000 0.024 0.000 0.841 65 D CB 0.050 40.897 40.800 0.079 0.000 0.949 65 D HN 0.637 nan 8.370 nan 0.000 0.446 66 A N -0.280 122.339 122.820 -0.335 0.000 1.997 66 A HA -0.187 4.133 4.320 0.000 0.000 0.221 66 A C 1.468 178.421 177.584 -1.052 0.000 1.172 66 A CA 1.280 52.843 52.037 -0.790 0.000 0.645 66 A CB -0.745 17.388 19.000 -1.446 0.000 0.813 66 A HN 0.316 nan 8.150 nan 0.000 0.454 67 F N -1.257 118.491 119.950 -0.336 0.000 2.735 67 F HA 0.432 4.959 4.527 0.000 0.000 0.304 67 F C 1.540 177.204 175.800 -0.228 0.000 1.119 67 F CA 0.212 58.031 58.000 -0.301 0.000 1.280 67 F CB 0.172 38.882 39.000 -0.483 0.000 0.994 67 F HN 0.268 nan 8.300 nan 0.000 0.520 68 G N 1.012 109.757 108.800 -0.091 0.000 2.225 68 G HA2 -0.285 3.675 3.960 0.000 0.000 0.267 68 G HA3 -0.285 3.675 3.960 0.000 0.000 0.267 68 G C -0.032 174.837 174.900 -0.050 0.000 1.024 68 G CA 0.195 45.266 45.100 -0.049 0.000 0.784 68 G HN 0.204 nan 8.290 nan 0.000 0.507 69 V N 0.468 120.324 119.914 -0.098 0.000 2.372 69 V HA 0.505 4.625 4.120 0.000 0.000 0.261 69 V C 0.411 176.457 176.094 -0.081 0.000 1.055 69 V CA 0.474 62.721 62.300 -0.087 0.000 0.930 69 V CB 1.438 33.164 31.823 -0.161 0.000 1.031 69 V HN 0.536 nan 8.190 nan 0.000 0.479 70 Q N 3.954 123.717 119.800 -0.061 0.000 2.533 70 Q HA 0.527 4.867 4.340 0.000 0.000 0.251 70 Q C -0.944 175.016 176.000 -0.067 0.000 0.966 70 Q CA -0.332 55.404 55.803 -0.111 0.000 0.714 70 Q CB 1.408 30.085 28.738 -0.102 0.000 1.284 70 Q HN 0.741 nan 8.270 nan 0.000 0.478 71 E N 1.372 121.543 120.200 -0.047 0.000 2.299 71 E HA 0.686 5.036 4.350 0.000 0.000 0.265 71 E C -1.658 174.922 176.600 -0.033 0.000 0.911 71 E CA -0.799 55.593 56.400 -0.013 0.000 0.789 71 E CB 2.326 32.051 29.700 0.042 0.000 1.246 71 E HN 0.355 nan 8.360 nan 0.000 0.427 72 V N 3.761 123.658 119.914 -0.028 0.000 2.531 72 V HA 0.429 4.549 4.120 0.000 0.000 0.301 72 V C -0.804 175.282 176.094 -0.012 0.000 1.034 72 V CA -0.824 61.458 62.300 -0.031 0.000 0.865 72 V CB 1.536 33.336 31.823 -0.039 0.000 0.995 72 V HN 0.536 nan 8.190 nan 0.000 0.424 73 I N 4.049 124.619 120.570 0.001 0.000 2.330 73 I HA 0.434 4.604 4.170 0.000 0.000 0.289 73 I C 0.444 176.567 176.117 0.011 0.000 1.001 73 I CA -0.849 60.452 61.300 0.001 0.000 1.193 73 I CB 1.223 39.226 38.000 0.004 0.000 1.345 73 I HN 0.579 nan 8.210 nan 0.000 0.461 74 K N 3.504 123.907 120.400 0.005 0.000 2.380 74 K HA 0.298 4.618 4.320 0.000 0.000 0.267 74 K C 0.513 177.122 176.600 0.014 0.000 0.990 74 K CA -0.283 56.010 56.287 0.011 0.000 0.946 74 K CB 0.602 33.105 32.500 0.005 0.000 0.937 74 K HN 0.768 nan 8.250 nan 0.000 0.491 75 A N 1.624 124.456 122.820 0.021 0.000 2.566 75 A HA 0.272 4.592 4.320 0.000 0.000 0.245 75 A C 1.297 178.885 177.584 0.006 0.000 1.056 75 A CA 0.749 52.797 52.037 0.019 0.000 0.757 75 A CB -0.878 18.135 19.000 0.022 0.000 0.979 75 A HN 0.950 nan 8.150 nan 0.000 0.508 76 G N 1.400 110.200 108.800 0.000 0.000 2.155 76 G HA2 -0.269 3.691 3.960 0.000 0.000 0.257 76 G HA3 -0.269 3.691 3.960 0.000 0.000 0.257 76 G C 0.105 175.001 174.900 -0.007 0.000 0.983 76 G CA 0.934 46.031 45.100 -0.006 0.000 0.676 76 G HN 1.484 nan 8.290 nan 0.000 0.528 77 E N -0.544 119.652 120.200 -0.006 0.000 2.243 77 E HA 0.778 5.128 4.350 0.000 0.000 0.260 77 E C -0.594 175.996 176.600 -0.017 0.000 0.985 77 E CA -0.623 55.770 56.400 -0.011 0.000 0.858 77 E CB 1.574 31.268 29.700 -0.009 0.000 1.210 77 E HN 0.044 nan 8.360 nan 0.000 0.411 78 T N 0.921 115.461 114.554 -0.023 0.000 2.841 78 T HA 0.421 4.771 4.350 0.000 0.000 0.283 78 T C -1.044 173.632 174.700 -0.041 0.000 1.000 78 T CA -0.791 61.289 62.100 -0.034 0.000 0.977 78 T CB 1.235 70.084 68.868 -0.032 0.000 0.979 78 T HN 0.455 nan 8.240 nan 0.000 0.446 79 K N 1.888 122.251 120.400 -0.061 0.000 2.482 79 K HA 0.513 4.833 4.320 0.000 0.000 0.251 79 K C -1.074 175.472 176.600 -0.090 0.000 0.936 79 K CA -0.542 55.706 56.287 -0.065 0.000 0.791 79 K CB 1.542 34.005 32.500 -0.062 0.000 1.213 79 K HN 0.512 nan 8.250 nan 0.000 0.428 80 T N 4.875 119.388 114.554 -0.067 0.000 2.728 80 T HA 0.384 4.734 4.350 0.000 0.000 0.296 80 T C 0.009 174.678 174.700 -0.051 0.000 0.940 80 T CA -0.352 61.707 62.100 -0.069 0.000 1.013 80 T CB 0.042 68.879 68.868 -0.052 0.000 0.912 80 T HN 0.386 nan 8.240 nan 0.000 0.484 81 I N 3.611 124.144 120.570 -0.061 0.000 2.377 81 I HA 0.462 4.632 4.170 0.000 0.000 0.293 81 I C 0.353 176.531 176.117 0.102 0.000 0.987 81 I CA -0.553 60.759 61.300 0.019 0.000 1.185 81 I CB 1.489 39.474 38.000 -0.025 0.000 1.341 81 I HN 0.632 nan 8.210 nan 0.000 0.455 82 S N 6.052 121.844 115.700 0.154 0.000 2.549 82 S HA 0.893 5.363 4.470 0.000 0.000 0.280 82 S C -0.794 173.952 174.600 0.243 0.000 1.109 82 S CA -0.680 57.583 58.200 0.104 0.000 0.905 82 S CB 2.197 65.400 63.200 0.006 0.000 1.081 82 S HN 0.593 nan 8.310 nan 0.000 0.477 83 F N -2.108 117.831 119.950 -0.017 0.000 2.807 83 F HA 0.736 5.263 4.527 0.000 0.000 0.316 83 F C -1.253 174.494 175.800 -0.087 0.000 1.162 83 F CA -0.966 57.014 58.000 -0.034 0.000 0.910 83 F CB 0.827 39.811 39.000 -0.027 0.000 1.314 83 F HN 0.469 nan 8.300 nan 0.000 0.454 84 T N 1.726 116.296 114.554 0.027 0.000 2.749 84 T HA 0.652 5.002 4.350 0.000 0.000 0.287 84 T C -0.004 174.642 174.700 -0.090 0.000 0.970 84 T CA -0.143 61.905 62.100 -0.088 0.000 0.980 84 T CB 1.250 70.126 68.868 0.014 0.000 0.924 84 T HN 0.923 nan 8.240 nan 0.000 0.456 85 A N 3.140 125.793 122.820 -0.278 0.000 2.915 85 A HA 0.299 4.619 4.320 0.000 0.000 0.292 85 A C 1.007 178.619 177.584 0.046 0.000 1.632 85 A CA -0.705 51.106 52.037 -0.375 0.000 1.337 85 A CB -0.645 18.178 19.000 -0.296 0.000 1.111 85 A HN 0.871 nan 8.150 nan 0.000 0.569 86 D N 0.388 120.943 120.400 0.258 0.000 2.328 86 D HA 0.089 4.729 4.640 0.000 0.000 0.226 86 D C 0.190 176.652 176.300 0.270 0.000 1.066 86 D CA 0.589 54.729 54.000 0.233 0.000 0.861 86 D CB 0.044 40.960 40.800 0.194 0.000 0.912 86 D HN 0.414 nan 8.370 nan 0.000 0.521 87 K N 0.048 120.693 120.400 0.408 0.000 2.482 87 K HA 0.679 4.999 4.320 0.000 0.000 0.251 87 K C -1.042 175.846 176.600 0.480 0.000 0.936 87 K CA -0.915 55.578 56.287 0.344 0.000 0.791 87 K CB 2.565 35.190 32.500 0.209 0.000 1.213 87 K HN 0.062 nan 8.250 nan 0.000 0.428 88 A N 1.707 124.737 122.820 0.349 0.000 2.322 88 A HA 0.866 5.186 4.320 0.000 0.000 0.269 88 A C 0.393 178.154 177.584 0.296 0.000 1.094 88 A CA 0.603 52.827 52.037 0.312 0.000 0.807 88 A CB 0.560 19.661 19.000 0.168 0.000 1.047 88 A HN 0.866 nan 8.150 nan 0.000 0.487 89 G N -1.193 107.682 108.800 0.124 0.000 2.320 89 G HA2 0.578 4.538 3.960 0.000 0.000 0.274 89 G HA3 0.578 4.538 3.960 0.000 0.000 0.274 89 G C -0.703 173.896 174.900 -0.502 0.000 1.324 89 G CA -0.009 44.923 45.100 -0.279 0.000 0.957 89 G HN 2.115 nan 8.290 nan 0.000 0.481 90 A N -0.463 121.855 122.820 -0.836 0.000 2.335 90 A HA 0.877 5.197 4.320 0.000 0.000 0.304 90 A C -1.219 175.897 177.584 -0.781 0.000 1.118 90 A CA -0.479 51.232 52.037 -0.544 0.000 0.757 90 A CB 0.545 19.386 19.000 -0.265 0.000 1.188 90 A HN 1.184 nan 8.150 nan 0.000 0.460 91 F N 0.732 120.717 119.950 0.058 0.000 2.540 91 F HA 0.480 5.007 4.527 0.000 0.000 0.317 91 F C 0.756 176.567 175.800 0.019 0.000 1.104 91 F CA -0.566 57.455 58.000 0.035 0.000 0.913 91 F CB 2.259 41.313 39.000 0.091 0.000 1.170 91 F HN 0.413 nan 8.300 nan 0.000 0.450 92 T N 4.020 118.658 114.554 0.140 0.000 2.870 92 T HA 0.376 4.726 4.350 0.000 0.000 0.300 92 T C 0.097 174.885 174.700 0.146 0.000 0.989 92 T CA 0.032 62.174 62.100 0.070 0.000 1.139 92 T CB 0.120 68.949 68.868 -0.064 0.000 0.920 92 T HN 0.319 nan 8.240 nan 0.000 0.537 93 I N 5.450 126.060 120.570 0.067 0.000 2.328 93 I HA 0.441 4.611 4.170 0.000 0.000 0.287 93 I C -0.156 175.958 176.117 -0.006 0.000 1.012 93 I CA -0.749 60.493 61.300 -0.096 0.000 1.195 93 I CB 0.578 38.433 38.000 -0.241 0.000 1.350 93 I HN 0.656 nan 8.210 nan 0.000 0.464 94 W N 5.720 126.816 121.300 -0.340 0.000 3.032 94 W HA 0.524 5.184 4.660 0.000 0.000 0.341 94 W C -1.519 174.792 176.519 -0.347 0.000 1.202 94 W CA -2.162 55.006 57.345 -0.296 0.000 1.132 94 W CB 0.708 30.054 29.460 -0.190 0.000 1.465 94 W HN 0.407 nan 8.180 nan 0.000 0.576 95 C N 4.623 123.689 119.300 -0.391 0.000 2.273 95 C HA 0.226 4.686 4.460 0.000 0.000 0.328 95 C C 1.551 176.270 174.990 -0.451 0.000 1.275 95 C CA -0.256 58.428 59.018 -0.556 0.000 1.704 95 C CB 0.068 27.387 27.740 -0.701 0.000 2.326 95 C HN 0.631 nan 8.230 nan 0.000 0.517 96 Q N 4.862 124.238 119.800 -0.706 0.000 2.444 96 Q HA 0.022 4.362 4.340 0.000 0.000 0.206 96 Q C 0.865 176.736 176.000 -0.214 0.000 0.948 96 Q CA 1.115 56.586 55.803 -0.553 0.000 0.946 96 Q CB -0.075 28.242 28.738 -0.701 0.000 1.027 96 Q HN 0.914 nan 8.270 nan 0.000 0.513 97 L N -0.549 120.508 121.223 -0.276 0.000 2.357 97 L HA 0.212 4.552 4.340 0.000 0.000 0.211 97 L C 0.549 177.381 176.870 -0.063 0.000 1.075 97 L CA 0.387 55.077 54.840 -0.250 0.000 0.830 97 L CB 0.055 41.823 42.059 -0.484 0.000 0.996 97 L HN 0.213 nan 8.230 nan 0.000 0.467 98 H N -1.459 117.671 119.070 0.099 0.000 2.797 98 H HA 0.365 4.921 4.556 0.000 0.000 0.362 98 H C -2.334 173.084 175.328 0.150 0.000 1.183 98 H CA -2.423 53.709 56.048 0.142 0.000 1.197 98 H CB 0.806 30.694 29.762 0.210 0.000 1.835 98 H HN -0.232 nan 8.280 nan 0.000 0.567 99 P HA 0.004 nan 4.420 nan 0.000 0.267 99 P C 0.231 177.655 177.300 0.206 0.000 1.205 99 P CA -0.082 63.137 63.100 0.200 0.000 0.765 99 P CB 0.865 32.659 31.700 0.156 0.000 0.828 100 K N 2.912 123.410 120.400 0.164 0.000 2.173 100 K HA -0.184 4.136 4.320 0.000 0.000 0.207 100 K C 1.415 178.093 176.600 0.131 0.000 1.046 100 K CA 1.573 57.945 56.287 0.142 0.000 0.929 100 K CB -0.330 32.218 32.500 0.080 0.000 0.720 100 K HN 0.520 nan 8.250 nan 0.000 0.453 101 N N -0.353 118.417 118.700 0.116 0.000 2.322 101 N HA -0.049 4.691 4.740 0.000 0.000 0.194 101 N C 0.753 176.338 175.510 0.126 0.000 1.126 101 N CA 0.433 53.544 53.050 0.101 0.000 0.845 101 N CB 0.271 38.801 38.487 0.071 0.000 0.976 101 N HN 0.066 nan 8.380 nan 0.000 0.475 102 I N 0.304 120.978 120.570 0.174 0.000 3.132 102 I HA 0.070 4.240 4.170 0.000 0.000 0.255 102 I C 0.512 176.757 176.117 0.213 0.000 1.118 102 I CA 0.399 61.817 61.300 0.197 0.000 1.463 102 I CB -1.130 37.018 38.000 0.246 0.000 1.356 102 I HN 0.216 nan 8.210 nan 0.000 0.463 103 H N 3.123 122.291 119.070 0.163 0.000 2.818 103 H HA 0.383 4.939 4.556 0.000 0.000 0.269 103 H C -0.187 175.216 175.328 0.125 0.000 1.277 103 H CA -0.491 55.651 56.048 0.156 0.000 1.290 103 H CB 0.079 29.977 29.762 0.227 0.000 1.479 103 H HN 0.048 nan 8.280 nan 0.000 0.507 104 L N 6.728 128.134 121.223 0.305 0.000 2.490 104 L HA 0.100 4.440 4.340 0.000 0.000 0.274 104 L C -1.906 175.065 176.870 0.169 0.000 1.201 104 L CA -1.795 53.158 54.840 0.188 0.000 0.869 104 L CB 0.164 42.297 42.059 0.123 0.000 1.123 104 L HN 0.570 nan 8.230 nan 0.000 0.484 105 P HA 0.258 nan 4.420 nan 0.000 0.274 105 P C -0.127 177.204 177.300 0.052 0.000 1.246 105 P CA -0.292 62.847 63.100 0.066 0.000 0.795 105 P CB 0.966 32.698 31.700 0.053 0.000 1.006 106 G N -0.600 108.219 108.800 0.031 0.000 3.211 106 G HA2 0.704 4.664 3.960 0.000 0.000 0.262 106 G HA3 0.704 4.664 3.960 0.000 0.000 0.262 106 G C -1.472 173.439 174.900 0.018 0.000 1.352 106 G CA -0.565 44.552 45.100 0.027 0.000 1.004 106 G HN 0.419 nan 8.290 nan 0.000 0.559 107 T N -0.053 114.513 114.554 0.021 0.000 2.933 107 T HA 0.466 4.816 4.350 0.000 0.000 0.305 107 T C -1.514 173.222 174.700 0.059 0.000 1.092 107 T CA -0.334 61.789 62.100 0.037 0.000 1.008 107 T CB 1.911 70.790 68.868 0.018 0.000 1.102 107 T HN 0.541 nan 8.240 nan 0.000 0.469 108 L N 3.473 124.779 121.223 0.138 0.000 2.280 108 L HA 0.556 4.896 4.340 0.000 0.000 0.287 108 L C -0.820 176.203 176.870 0.256 0.000 1.023 108 L CA -0.356 54.602 54.840 0.198 0.000 0.819 108 L CB 0.570 42.819 42.059 0.316 0.000 1.212 108 L HN 0.505 nan 8.230 nan 0.000 0.420 109 N N 4.721 123.514 118.700 0.156 0.000 2.424 109 N HA 0.362 5.102 4.740 0.000 0.000 0.271 109 N C -1.271 174.348 175.510 0.181 0.000 0.985 109 N CA -0.344 52.787 53.050 0.135 0.000 0.921 109 N CB 2.427 40.949 38.487 0.058 0.000 1.149 109 N HN 0.372 nan 8.380 nan 0.000 0.492 110 V N 3.161 123.230 119.914 0.259 0.000 2.293 110 V HA 0.189 4.309 4.120 0.000 0.000 0.275 110 V C 0.610 176.809 176.094 0.176 0.000 1.021 110 V CA -0.846 61.606 62.300 0.254 0.000 0.815 110 V CB 1.020 33.092 31.823 0.415 0.000 1.025 110 V HN 0.405 nan 8.190 nan 0.000 0.448 111 V N 1.801 121.786 119.914 0.118 0.000 2.863 111 V HA 0.619 4.739 4.120 0.000 0.000 0.307 111 V C 0.576 176.720 176.094 0.083 0.000 1.061 111 V CA -0.684 61.667 62.300 0.085 0.000 1.024 111 V CB 1.286 33.147 31.823 0.063 0.000 1.049 111 V HN 0.679 nan 8.190 nan 0.000 0.471 112 E N 0.000 120.241 120.200 0.068 0.000 2.725 112 E HA 0.000 4.350 4.350 0.000 0.000 0.291 112 E CA 0.000 56.437 56.400 0.062 0.000 0.976 112 E CB 0.000 29.729 29.700 0.049 0.000 0.812 112 E HN 0.000 nan 8.360 nan 0.000 0.440