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 2gc7_1_C DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFMRG DATA SEQUENCE KVVVE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.255 176.300 -0.075 0.000 2.045 1 D CA 0.000 53.962 54.000 -0.064 0.000 0.868 1 D CB 0.000 40.782 40.800 -0.029 0.000 0.688 2 K N 0.327 120.660 120.400 -0.111 0.000 2.374 2 K HA 0.660 4.982 4.320 0.003 0.000 0.196 2 K C -0.170 176.260 176.600 -0.283 0.000 1.023 2 K CA 0.473 56.687 56.287 -0.123 0.000 1.103 2 K CB 1.698 34.155 32.500 -0.072 0.000 0.848 2 K HN 0.169 nan 8.250 nan 0.000 0.528 3 A N 0.852 123.461 122.820 -0.352 0.000 2.594 3 A HA 0.429 4.750 4.320 0.003 0.000 0.296 3 A C -0.746 176.622 177.584 -0.359 0.000 1.061 3 A CA -0.825 50.907 52.037 -0.508 0.000 0.689 3 A CB 1.185 19.617 19.000 -0.945 0.000 1.280 3 A HN 0.079 nan 8.150 nan 0.000 0.406 4 T N -1.131 113.229 114.554 -0.323 0.000 2.912 4 T HA 0.702 5.054 4.350 0.003 0.000 0.288 4 T C -0.661 173.896 174.700 -0.238 0.000 1.030 4 T CA -0.488 61.478 62.100 -0.224 0.000 1.020 4 T CB 1.038 69.811 68.868 -0.157 0.000 1.056 4 T HN 0.463 nan 8.240 nan 0.000 0.480 5 I N 3.754 124.218 120.570 -0.178 0.000 2.307 5 I HA 0.328 4.500 4.170 0.003 0.000 0.287 5 I C -1.595 174.439 176.117 -0.139 0.000 1.054 5 I CA -2.349 58.847 61.300 -0.173 0.000 1.218 5 I CB 0.998 38.946 38.000 -0.087 0.000 1.398 5 I HN 0.512 nan 8.210 nan 0.000 0.475 6 P HA -0.114 nan 4.420 nan 0.000 0.217 6 P C 0.136 177.369 177.300 -0.113 0.000 1.148 6 P CA 1.002 64.022 63.100 -0.134 0.000 0.828 6 P CB 0.302 31.916 31.700 -0.143 0.000 0.783 7 S N -1.728 113.925 115.700 -0.077 0.000 2.614 7 S HA 0.194 4.665 4.470 0.003 0.000 0.275 7 S C 0.507 175.187 174.600 0.133 0.000 1.161 7 S CA -0.644 57.567 58.200 0.018 0.000 0.969 7 S CB 1.069 64.302 63.200 0.056 0.000 1.059 7 S HN -0.109 nan 8.310 nan 0.000 0.482 8 E N 2.019 122.294 120.200 0.125 0.000 2.106 8 E HA 0.026 4.378 4.350 0.003 0.000 0.192 8 E C 0.027 176.761 176.600 0.223 0.000 0.984 8 E CA 0.706 57.206 56.400 0.167 0.000 0.806 8 E CB 0.249 29.997 29.700 0.079 0.000 0.750 8 E HN 0.554 nan 8.360 nan 0.000 0.458 9 S N 0.953 116.775 115.700 0.204 0.000 2.593 9 S HA 0.327 4.799 4.470 0.003 0.000 0.297 9 S C -2.442 172.340 174.600 0.302 0.000 1.112 9 S CA -1.428 56.885 58.200 0.188 0.000 1.043 9 S CB 1.698 64.969 63.200 0.119 0.000 1.054 9 S HN 0.061 nan 8.310 nan 0.000 0.516 10 P HA 0.259 nan 4.420 nan 0.000 0.272 10 P C -1.120 176.293 177.300 0.189 0.000 1.223 10 P CA -0.213 62.981 63.100 0.157 0.000 0.784 10 P CB 0.183 31.896 31.700 0.021 0.000 0.923 11 F N -0.871 119.141 119.950 0.104 0.000 2.631 11 F HA 0.772 5.301 4.527 0.002 0.000 0.328 11 F C -0.172 175.667 175.800 0.066 0.000 1.067 11 F CA -2.142 55.899 58.000 0.069 0.000 0.969 11 F CB 0.159 39.192 39.000 0.054 0.000 1.332 11 F HN 0.358 nan 8.300 nan 0.000 0.490 12 A N 0.577 123.532 122.820 0.224 0.000 2.540 12 A HA 0.472 4.794 4.320 0.003 0.000 0.239 12 A C 1.260 178.926 177.584 0.138 0.000 1.061 12 A CA 0.125 52.237 52.037 0.125 0.000 0.758 12 A CB -0.301 18.773 19.000 0.123 0.000 0.991 12 A HN 1.441 nan 8.150 nan 0.000 0.502 13 A N 2.494 125.346 122.820 0.052 0.000 2.070 13 A HA 0.164 4.486 4.320 0.003 0.000 0.220 13 A C 2.215 179.862 177.584 0.104 0.000 1.159 13 A CA 1.946 54.017 52.037 0.056 0.000 0.656 13 A CB -0.691 18.327 19.000 0.030 0.000 0.800 13 A HN 1.710 nan 8.150 nan 0.000 0.453 14 A N -0.007 122.872 122.820 0.098 0.000 2.070 14 A HA -0.123 4.199 4.320 0.003 0.000 0.220 14 A C 1.745 179.391 177.584 0.103 0.000 1.159 14 A CA 1.386 53.474 52.037 0.085 0.000 0.656 14 A CB -0.370 18.670 19.000 0.067 0.000 0.800 14 A HN 0.659 nan 8.150 nan 0.000 0.453 15 E N -0.165 120.132 120.200 0.161 0.000 2.481 15 E HA 0.072 4.424 4.350 0.003 0.000 0.195 15 E C -0.332 176.362 176.600 0.157 0.000 1.047 15 E CA -0.206 56.282 56.400 0.147 0.000 0.867 15 E CB 0.041 29.845 29.700 0.174 0.000 0.858 15 E HN 0.345 nan 8.360 nan 0.000 0.513 16 V N 2.656 122.698 119.914 0.213 0.000 2.493 16 V HA 0.024 4.145 4.120 0.003 0.000 0.292 16 V C 0.633 176.783 176.094 0.094 0.000 1.016 16 V CA -0.193 62.224 62.300 0.194 0.000 1.097 16 V CB 0.241 32.165 31.823 0.168 0.000 0.947 16 V HN 0.178 nan 8.190 nan 0.000 0.479 17 A N 4.597 127.455 122.820 0.063 0.000 2.561 17 A HA 0.050 4.371 4.320 0.003 0.000 0.234 17 A C 0.503 178.104 177.584 0.029 0.000 1.055 17 A CA -0.045 52.009 52.037 0.029 0.000 0.756 17 A CB -0.038 18.968 19.000 0.010 0.000 0.986 17 A HN 0.869 nan 8.150 nan 0.000 0.505 18 D N 1.160 121.572 120.400 0.020 0.000 2.390 18 D HA 0.374 5.016 4.640 0.003 0.000 0.249 18 D C 1.276 177.583 176.300 0.011 0.000 1.144 18 D CA 1.655 55.665 54.000 0.017 0.000 0.880 18 D CB 0.602 41.410 40.800 0.014 0.000 1.182 18 D HN 1.245 nan 8.370 nan 0.000 0.451 19 G N 2.322 111.128 108.800 0.009 0.000 2.137 19 G HA2 -0.111 3.851 3.960 0.003 0.000 0.237 19 G HA3 -0.111 3.851 3.960 0.003 0.000 0.237 19 G C 0.370 175.270 174.900 0.000 0.000 1.002 19 G CA 0.334 45.436 45.100 0.004 0.000 0.702 19 G HN 0.803 nan 8.290 nan 0.000 0.515 20 A N -0.347 122.474 122.820 0.002 0.000 2.286 20 A HA 0.762 5.084 4.320 0.003 0.000 0.286 20 A C 0.699 178.270 177.584 -0.020 0.000 1.097 20 A CA -0.508 51.527 52.037 -0.004 0.000 0.821 20 A CB 0.480 19.486 19.000 0.011 0.000 1.076 20 A HN 0.787 nan 8.150 nan 0.000 0.490 21 I N 1.964 122.511 120.570 -0.038 0.000 2.483 21 I HA 0.141 4.313 4.170 0.003 0.000 0.291 21 I C -0.582 175.466 176.117 -0.114 0.000 1.112 21 I CA 0.223 61.482 61.300 -0.069 0.000 1.350 21 I CB 0.028 37.980 38.000 -0.080 0.000 1.419 21 I HN 0.178 nan 8.210 nan 0.000 0.523 22 V N 7.586 127.440 119.914 -0.100 0.000 2.555 22 V HA 0.385 4.507 4.120 0.003 0.000 0.302 22 V C -0.048 175.962 176.094 -0.140 0.000 1.038 22 V CA -0.685 61.543 62.300 -0.120 0.000 0.887 22 V CB 2.458 34.256 31.823 -0.041 0.000 0.991 22 V HN 0.345 nan 8.190 nan 0.000 0.434 23 V N 3.835 123.618 119.914 -0.218 0.000 2.350 23 V HA 0.385 4.507 4.120 0.003 0.000 0.285 23 V C -0.384 175.751 176.094 0.069 0.000 1.014 23 V CA -0.742 61.484 62.300 -0.123 0.000 0.831 23 V CB 1.488 33.109 31.823 -0.337 0.000 1.000 23 V HN 0.825 nan 8.190 nan 0.000 0.433 24 D N 4.828 125.294 120.400 0.110 0.000 2.302 24 D HA 0.444 5.086 4.640 0.003 0.000 0.248 24 D C -0.238 176.182 176.300 0.201 0.000 1.094 24 D CA 0.095 54.179 54.000 0.140 0.000 0.897 24 D CB 2.345 43.199 40.800 0.090 0.000 1.200 24 D HN 0.342 nan 8.370 nan 0.000 0.429 25 I N 1.394 122.079 120.570 0.191 0.000 2.355 25 I HA 0.548 4.719 4.170 0.003 0.000 0.288 25 I C -0.072 176.078 176.117 0.055 0.000 0.999 25 I CA -0.454 60.914 61.300 0.113 0.000 1.163 25 I CB 1.517 39.597 38.000 0.134 0.000 1.316 25 I HN 0.293 nan 8.210 nan 0.000 0.454 26 A N 5.166 127.982 122.820 -0.008 0.000 2.605 26 A HA 0.619 4.941 4.320 0.003 0.000 0.294 26 A C -0.455 177.125 177.584 -0.007 0.000 1.062 26 A CA -0.683 51.370 52.037 0.025 0.000 0.682 26 A CB 1.348 20.375 19.000 0.045 0.000 1.278 26 A HN 0.562 nan 8.150 nan 0.000 0.410 27 K N 1.781 122.198 120.400 0.027 0.000 3.148 27 K HA -0.152 4.170 4.320 0.003 0.000 0.267 27 K C 0.163 176.757 176.600 -0.011 0.000 0.996 27 K CA 1.028 57.325 56.287 0.017 0.000 0.737 27 K CB -1.440 31.067 32.500 0.012 0.000 1.308 27 K HN 1.502 nan 8.250 nan 0.000 0.470 28 M N -2.037 117.548 119.600 -0.025 0.000 2.360 28 M HA -0.273 4.209 4.480 0.003 0.000 0.202 28 M C 0.237 176.412 176.300 -0.208 0.000 0.390 28 M CA 1.858 57.101 55.300 -0.095 0.000 0.470 28 M CB -2.092 30.546 32.600 0.064 0.000 1.637 28 M HN 0.600 nan 8.290 nan 0.000 0.885 29 K N -2.001 118.211 120.400 -0.314 0.000 2.587 29 K HA 0.568 4.890 4.320 0.003 0.000 0.276 29 K C -1.444 174.972 176.600 -0.305 0.000 0.956 29 K CA -1.000 55.103 56.287 -0.306 0.000 0.857 29 K CB 1.247 33.691 32.500 -0.094 0.000 1.431 29 K HN -0.097 nan 8.250 nan 0.000 0.420 30 Y N 2.129 122.432 120.300 0.005 0.000 2.452 30 Y HA 0.115 4.666 4.550 0.002 0.000 0.348 30 Y C 1.274 177.223 175.900 0.083 0.000 0.985 30 Y CA -0.431 57.732 58.100 0.106 0.000 1.214 30 Y CB 1.018 39.598 38.460 0.201 0.000 1.136 30 Y HN 0.643 nan 8.280 nan 0.000 0.523 31 E N 1.459 121.776 120.200 0.194 0.000 2.209 31 E HA -0.108 4.243 4.350 0.003 0.000 0.196 31 E C 0.034 176.707 176.600 0.121 0.000 0.993 31 E CA 1.060 57.533 56.400 0.122 0.000 0.819 31 E CB 0.019 29.774 29.700 0.091 0.000 0.745 31 E HN 0.485 nan 8.360 nan 0.000 0.477 32 T N 2.898 117.546 114.554 0.156 0.000 3.154 32 T HA 0.161 4.512 4.350 0.003 0.000 0.381 32 T C -1.698 173.096 174.700 0.158 0.000 1.368 32 T CA -1.290 60.882 62.100 0.121 0.000 1.155 32 T CB 1.864 70.780 68.868 0.080 0.000 1.120 32 T HN -0.004 nan 8.240 nan 0.000 0.570 33 P HA -0.087 nan 4.420 nan 0.000 0.218 33 P C 0.348 177.699 177.300 0.086 0.000 1.149 33 P CA 1.053 64.223 63.100 0.117 0.000 0.817 33 P CB 0.628 32.378 31.700 0.084 0.000 0.785 34 E N -0.012 120.242 120.200 0.091 0.000 3.037 34 E HA 0.266 4.618 4.350 0.003 0.000 0.220 34 E C -0.776 175.884 176.600 0.100 0.000 1.142 34 E CA -0.551 55.894 56.400 0.075 0.000 0.888 34 E CB 0.051 29.810 29.700 0.099 0.000 1.329 34 E HN 0.067 nan 8.360 nan 0.000 0.409 35 L N 4.115 125.369 121.223 0.052 0.000 2.367 35 L HA 0.257 4.599 4.340 0.003 0.000 0.275 35 L C -0.451 176.379 176.870 -0.066 0.000 1.129 35 L CA -0.160 54.699 54.840 0.031 0.000 0.839 35 L CB 0.469 42.517 42.059 -0.018 0.000 1.133 35 L HN 0.540 nan 8.230 nan 0.000 0.453 36 H N 4.463 123.513 119.070 -0.034 0.000 2.476 36 H HA 0.491 5.049 4.556 0.003 0.000 0.328 36 H C -0.546 174.751 175.328 -0.053 0.000 1.073 36 H CA -0.455 55.568 56.048 -0.042 0.000 1.229 36 H CB 1.964 31.711 29.762 -0.026 0.000 1.432 36 H HN 0.463 nan 8.280 nan 0.000 0.477 37 V N 0.559 120.474 119.914 0.002 0.000 3.159 37 V HA 0.512 4.633 4.120 0.003 0.000 0.308 37 V C -0.556 175.543 176.094 0.007 0.000 1.190 37 V CA -1.249 61.045 62.300 -0.010 0.000 1.037 37 V CB 2.580 34.366 31.823 -0.061 0.000 1.060 37 V HN 0.728 nan 8.190 nan 0.000 0.437 38 K N 1.174 121.587 120.400 0.021 0.000 2.110 38 K HA 0.740 5.061 4.320 0.003 0.000 0.263 38 K C -0.523 176.106 176.600 0.049 0.000 0.975 38 K CA -0.732 55.575 56.287 0.033 0.000 0.895 38 K CB 1.819 34.336 32.500 0.028 0.000 1.060 38 K HN 0.558 nan 8.250 nan 0.000 0.448 39 V N 2.028 121.979 119.914 0.060 0.000 2.681 39 V HA 0.034 4.155 4.120 0.003 0.000 0.306 39 V C 1.508 177.641 176.094 0.065 0.000 1.077 39 V CA 1.825 64.173 62.300 0.081 0.000 1.224 39 V CB -0.170 31.695 31.823 0.071 0.000 0.879 39 V HN 1.192 nan 8.190 nan 0.000 0.494 40 G N 3.415 112.261 108.800 0.077 0.000 2.254 40 G HA2 -0.184 3.777 3.960 0.003 0.000 0.225 40 G HA3 -0.184 3.777 3.960 0.003 0.000 0.225 40 G C 0.005 174.933 174.900 0.048 0.000 1.003 40 G CA 0.029 45.157 45.100 0.047 0.000 0.622 40 G HN 0.664 nan 8.290 nan 0.000 0.507 41 D N 1.283 121.723 120.400 0.067 0.000 2.382 41 D HA 0.478 5.120 4.640 0.003 0.000 0.240 41 D C 0.238 176.589 176.300 0.084 0.000 1.146 41 D CA 0.864 54.898 54.000 0.057 0.000 0.897 41 D CB 0.971 41.796 40.800 0.042 0.000 1.197 41 D HN 0.091 nan 8.370 nan 0.000 0.432 42 T N 1.305 115.883 114.554 0.040 0.000 2.772 42 T HA 0.345 4.697 4.350 0.003 0.000 0.288 42 T C -0.036 174.667 174.700 0.005 0.000 0.994 42 T CA -0.599 61.518 62.100 0.028 0.000 0.951 42 T CB 1.012 69.873 68.868 -0.011 0.000 0.933 42 T HN -0.035 nan 8.240 nan 0.000 0.447 43 V N 4.126 124.051 119.914 0.017 0.000 2.509 43 V HA 0.489 4.610 4.120 0.003 0.000 0.284 43 V C 0.457 176.410 176.094 -0.235 0.000 1.047 43 V CA -0.463 61.730 62.300 -0.179 0.000 0.952 43 V CB 1.679 33.318 31.823 -0.306 0.000 0.988 43 V HN 0.899 nan 8.190 nan 0.000 0.469 44 T N 4.467 118.847 114.554 -0.289 0.000 2.812 44 T HA 0.395 4.747 4.350 0.003 0.000 0.282 44 T C -0.794 173.798 174.700 -0.180 0.000 0.990 44 T CA -0.300 61.740 62.100 -0.099 0.000 0.960 44 T CB 0.772 69.664 68.868 0.040 0.000 0.948 44 T HN 0.571 nan 8.240 nan 0.000 0.438 45 W N 3.748 125.087 121.300 0.066 0.000 2.417 45 W HA 0.597 5.259 4.660 0.004 0.000 0.317 45 W C -0.477 176.073 176.519 0.052 0.000 1.121 45 W CA -0.892 56.505 57.345 0.088 0.000 1.208 45 W CB 0.897 30.434 29.460 0.127 0.000 1.253 45 W HN 0.414 nan 8.180 nan 0.000 0.533 46 I N 3.490 124.209 120.570 0.248 0.000 2.478 46 I HA 0.065 4.237 4.170 0.003 0.000 0.287 46 I C -0.030 176.187 176.117 0.168 0.000 1.042 46 I CA -0.821 60.564 61.300 0.141 0.000 1.067 46 I CB 1.643 39.688 38.000 0.075 0.000 1.233 46 I HN 0.231 nan 8.210 nan 0.000 0.431 47 N N 5.593 124.382 118.700 0.149 0.000 2.430 47 N HA 0.189 4.931 4.740 0.003 0.000 0.265 47 N C 0.550 176.130 175.510 0.116 0.000 1.100 47 N CA -0.031 53.118 53.050 0.165 0.000 0.961 47 N CB 0.914 39.501 38.487 0.165 0.000 1.075 47 N HN 0.378 nan 8.380 nan 0.000 0.478 48 R N 1.620 122.190 120.500 0.116 0.000 2.362 48 R HA 0.120 4.462 4.340 0.003 0.000 0.227 48 R C -0.195 176.150 176.300 0.075 0.000 0.905 48 R CA 0.120 56.270 56.100 0.082 0.000 1.067 48 R CB -0.209 30.135 30.300 0.072 0.000 1.078 48 R HN 0.770 nan 8.270 nan 0.000 0.516 49 E N -1.473 118.784 120.200 0.096 0.000 2.359 49 E HA 0.601 4.953 4.350 0.003 0.000 0.266 49 E C 0.084 176.710 176.600 0.044 0.000 0.920 49 E CA -0.474 55.971 56.400 0.074 0.000 0.788 49 E CB 1.362 31.121 29.700 0.098 0.000 1.279 49 E HN -0.178 nan 8.360 nan 0.000 0.438 50 A N 1.820 124.652 122.820 0.020 0.000 1.908 50 A HA -0.149 4.173 4.320 0.003 0.000 0.218 50 A C 1.357 178.915 177.584 -0.043 0.000 1.181 50 A CA 1.457 53.491 52.037 -0.005 0.000 0.627 50 A CB -0.618 18.381 19.000 -0.003 0.000 0.818 50 A HN 0.701 nan 8.150 nan 0.000 0.445 51 M N 1.289 120.850 119.600 -0.065 0.000 2.390 51 M HA 0.176 4.657 4.480 0.003 0.000 0.353 51 M C -2.670 173.399 176.300 -0.385 0.000 1.623 51 M CA -2.013 53.181 55.300 -0.176 0.000 1.065 51 M CB -0.065 32.438 32.600 -0.160 0.000 2.025 51 M HN -0.085 nan 8.290 nan 0.000 0.461 52 P HA 0.146 nan 4.420 nan 0.000 0.268 52 P C -1.243 175.799 177.300 -0.429 0.000 1.205 52 P CA 0.380 63.325 63.100 -0.259 0.000 0.771 52 P CB 0.530 32.148 31.700 -0.137 0.000 0.858 53 H N 1.314 120.385 119.070 0.002 0.000 2.977 53 H HA 0.496 5.053 4.556 0.002 0.000 0.350 53 H C -0.157 175.132 175.328 -0.064 0.000 1.238 53 H CA -0.396 55.638 56.048 -0.023 0.000 1.124 53 H CB 2.271 32.046 29.762 0.022 0.000 1.866 53 H HN 0.496 nan 8.280 nan 0.000 0.550 54 N N -0.634 118.103 118.700 0.062 0.000 3.277 54 N HA 0.313 5.055 4.740 0.003 0.000 0.278 54 N C -1.345 174.096 175.510 -0.115 0.000 1.544 54 N CA -0.516 52.479 53.050 -0.091 0.000 0.869 54 N CB 1.540 39.913 38.487 -0.190 0.000 1.584 54 N HN 0.350 nan 8.380 nan 0.000 0.564 55 V N -2.658 117.073 119.914 -0.305 0.000 2.555 55 V HA 0.670 4.792 4.120 0.003 0.000 0.302 55 V C -0.729 175.187 176.094 -0.296 0.000 1.038 55 V CA -0.529 61.506 62.300 -0.443 0.000 0.887 55 V CB 1.212 32.433 31.823 -1.004 0.000 0.991 55 V HN 0.954 nan 8.190 nan 0.000 0.434 56 H N 3.919 122.682 119.070 -0.510 0.000 3.018 56 H HA 0.646 5.203 4.556 0.002 0.000 0.334 56 H C -2.066 173.050 175.328 -0.353 0.000 0.983 56 H CA -0.884 54.927 56.048 -0.395 0.000 1.363 56 H CB 1.547 30.948 29.762 -0.602 0.000 1.668 56 H HN 0.670 nan 8.280 nan 0.000 0.513 57 F N 5.440 125.551 119.950 0.268 0.000 2.411 57 F HA 0.223 4.750 4.527 0.001 0.000 0.352 57 F C 0.425 176.386 175.800 0.267 0.000 1.123 57 F CA -0.855 57.279 58.000 0.224 0.000 1.044 57 F CB 1.256 40.350 39.000 0.157 0.000 1.135 57 F HN 0.284 nan 8.300 nan 0.000 0.461 58 V N 0.979 121.081 119.914 0.314 0.000 3.237 58 V HA 0.613 4.735 4.120 0.003 0.000 0.305 58 V C 0.643 176.872 176.094 0.224 0.000 1.096 58 V CA -1.229 61.213 62.300 0.237 0.000 1.130 58 V CB 0.118 32.014 31.823 0.121 0.000 1.048 58 V HN 0.948 nan 8.190 nan 0.000 0.484 59 A N 2.136 125.059 122.820 0.171 0.000 2.540 59 A HA 0.509 4.831 4.320 0.003 0.000 0.239 59 A C 1.512 179.165 177.584 0.115 0.000 1.061 59 A CA 0.516 52.628 52.037 0.126 0.000 0.758 59 A CB -0.801 18.256 19.000 0.095 0.000 0.991 59 A HN 2.841 nan 8.150 nan 0.000 0.502 60 G N 0.817 109.680 108.800 0.105 0.000 2.159 60 G HA2 -0.190 3.772 3.960 0.003 0.000 0.227 60 G HA3 -0.190 3.772 3.960 0.003 0.000 0.227 60 G C 0.589 175.573 174.900 0.140 0.000 0.986 60 G CA 0.441 45.601 45.100 0.101 0.000 0.651 60 G HN 1.198 nan 8.290 nan 0.000 0.523 61 V N -0.001 120.022 119.914 0.181 0.000 2.627 61 V HA 0.307 4.428 4.120 0.003 0.000 0.239 61 V C 2.389 178.627 176.094 0.240 0.000 1.077 61 V CA 1.725 64.190 62.300 0.275 0.000 1.103 61 V CB -0.076 31.982 31.823 0.391 0.000 0.802 61 V HN 0.290 nan 8.190 nan 0.000 0.482 62 L N -0.763 120.498 121.223 0.064 0.000 2.638 62 L HA 0.568 4.909 4.340 0.003 0.000 0.232 62 L C 0.892 177.719 176.870 -0.072 0.000 1.099 62 L CA 0.728 55.490 54.840 -0.130 0.000 0.883 62 L CB 0.462 42.298 42.059 -0.371 0.000 1.136 62 L HN 0.491 nan 8.230 nan 0.000 0.492 63 G N -0.776 108.022 108.800 -0.003 0.000 2.489 63 G HA2 0.084 4.045 3.960 0.003 0.000 0.305 63 G HA3 0.084 4.045 3.960 0.003 0.000 0.305 63 G C -0.221 174.697 174.900 0.030 0.000 1.311 63 G CA -0.240 44.861 45.100 0.001 0.000 0.813 63 G HN -0.090 nan 8.290 nan 0.000 0.480 64 E N -0.731 119.483 120.200 0.023 0.000 2.150 64 E HA 0.228 4.579 4.350 0.003 0.000 0.193 64 E C 1.322 177.945 176.600 0.038 0.000 0.985 64 E CA 1.098 57.517 56.400 0.031 0.000 0.814 64 E CB -0.022 29.691 29.700 0.022 0.000 0.752 64 E HN 0.691 nan 8.360 nan 0.000 0.466 65 A N 0.332 123.170 122.820 0.030 0.000 2.256 65 A HA 0.699 5.020 4.320 0.003 0.000 0.318 65 A C -0.122 177.497 177.584 0.059 0.000 1.103 65 A CA -0.102 51.957 52.037 0.037 0.000 0.860 65 A CB 1.055 20.065 19.000 0.017 0.000 1.182 65 A HN 0.287 nan 8.150 nan 0.000 0.501 66 A N -0.425 122.444 122.820 0.082 0.000 2.287 66 A HA 0.620 4.942 4.320 0.003 0.000 0.273 66 A C -0.397 177.236 177.584 0.083 0.000 1.091 66 A CA -0.369 51.753 52.037 0.141 0.000 0.817 66 A CB 0.339 19.470 19.000 0.217 0.000 1.069 66 A HN 1.233 nan 8.150 nan 0.000 0.492 67 L N 0.877 122.181 121.223 0.135 0.000 2.353 67 L HA 0.391 4.733 4.340 0.003 0.000 0.270 67 L C -0.644 176.221 176.870 -0.007 0.000 1.003 67 L CA -0.345 54.525 54.840 0.051 0.000 0.862 67 L CB 0.772 42.846 42.059 0.026 0.000 1.221 67 L HN 0.705 nan 8.230 nan 0.000 0.430 68 K N 4.390 124.663 120.400 -0.211 0.000 2.206 68 K HA 0.328 4.649 4.320 0.003 0.000 0.268 68 K C 0.578 176.999 176.600 -0.298 0.000 1.111 68 K CA -0.380 55.646 56.287 -0.434 0.000 0.955 68 K CB 0.994 33.194 32.500 -0.500 0.000 1.406 68 K HN 0.680 nan 8.250 nan 0.000 0.427 69 G N 3.810 112.431 108.800 -0.298 0.000 2.630 69 G HA2 0.053 4.014 3.960 0.003 0.000 0.236 69 G HA3 0.053 4.014 3.960 0.003 0.000 0.236 69 G C -2.065 172.540 174.900 -0.493 0.000 1.248 69 G CA -0.822 43.968 45.100 -0.517 0.000 0.844 69 G HN 0.304 nan 8.290 nan 0.000 0.588 70 P HA 0.127 nan 4.420 nan 0.000 0.274 70 P C -0.153 176.973 177.300 -0.290 0.000 1.231 70 P CA -0.412 62.484 63.100 -0.341 0.000 0.790 70 P CB 0.851 32.393 31.700 -0.264 0.000 0.951 71 M N 2.317 121.807 119.600 -0.184 0.000 2.219 71 M HA 0.228 4.709 4.480 0.003 0.000 0.353 71 M C 0.491 176.732 176.300 -0.098 0.000 1.304 71 M CA 0.497 55.715 55.300 -0.136 0.000 1.115 71 M CB -0.408 32.123 32.600 -0.114 0.000 1.664 71 M HN 0.355 nan 8.290 nan 0.000 0.459 72 M N 3.145 122.708 119.600 -0.062 0.000 2.238 72 M HA 0.330 4.812 4.480 0.003 0.000 0.350 72 M C 0.185 176.476 176.300 -0.015 0.000 1.138 72 M CA -0.369 54.916 55.300 -0.026 0.000 1.040 72 M CB 1.542 34.152 32.600 0.017 0.000 1.639 72 M HN 0.494 nan 8.290 nan 0.000 0.451 73 K N 1.275 121.665 120.400 -0.017 0.000 2.179 73 K HA 0.339 4.660 4.320 0.003 0.000 0.238 73 K C -0.153 176.451 176.600 0.007 0.000 1.033 73 K CA -0.851 55.427 56.287 -0.014 0.000 0.926 73 K CB 0.676 33.168 32.500 -0.013 0.000 1.151 73 K HN 0.459 nan 8.250 nan 0.000 0.492 74 K N 1.839 122.244 120.400 0.009 0.000 2.484 74 K HA -0.138 4.184 4.320 0.003 0.000 0.280 74 K C -0.590 176.024 176.600 0.023 0.000 1.013 74 K CA 0.669 56.971 56.287 0.025 0.000 1.029 74 K CB 0.247 32.760 32.500 0.021 0.000 0.902 74 K HN 0.486 nan 8.250 nan 0.000 0.481 75 E N 1.249 121.468 120.200 0.031 0.000 2.868 75 E HA -0.222 4.129 4.350 0.003 0.000 0.278 75 E C -1.051 175.551 176.600 0.003 0.000 1.009 75 E CA 0.971 57.385 56.400 0.023 0.000 0.856 75 E CB -1.326 28.390 29.700 0.025 0.000 1.428 75 E HN 0.716 nan 8.360 nan 0.000 0.423 76 Q N -0.863 118.929 119.800 -0.013 0.000 2.345 76 Q HA 0.784 5.126 4.340 0.003 0.000 0.268 76 Q C -0.323 175.597 176.000 -0.133 0.000 1.054 76 Q CA -0.228 55.533 55.803 -0.070 0.000 0.835 76 Q CB 2.379 31.090 28.738 -0.045 0.000 1.339 76 Q HN 0.198 nan 8.270 nan 0.000 0.447 77 A N 1.530 124.118 122.820 -0.386 0.000 2.430 77 A HA 0.779 5.100 4.320 0.003 0.000 0.300 77 A C -2.026 175.199 177.584 -0.598 0.000 1.124 77 A CA -0.431 51.305 52.037 -0.502 0.000 0.766 77 A CB 1.434 20.027 19.000 -0.679 0.000 1.328 77 A HN 0.672 nan 8.150 nan 0.000 0.424 78 Y N 0.166 120.292 120.300 -0.290 0.000 2.482 78 Y HA 0.584 5.135 4.550 0.003 0.000 0.334 78 Y C -0.565 175.508 175.900 0.289 0.000 1.091 78 Y CA -0.451 57.659 58.100 0.017 0.000 1.027 78 Y CB 2.008 40.498 38.460 0.049 0.000 1.306 78 Y HN 0.694 nan 8.280 nan 0.000 0.446 79 S N 5.288 120.849 115.700 -0.232 0.000 2.607 79 S HA 0.839 5.311 4.470 0.003 0.000 0.303 79 S C -1.500 172.907 174.600 -0.321 0.000 1.086 79 S CA -0.854 57.290 58.200 -0.092 0.000 0.995 79 S CB 1.725 64.963 63.200 0.064 0.000 1.084 79 S HN 0.584 nan 8.310 nan 0.000 0.507 80 L N 1.459 122.632 121.223 -0.083 0.000 2.493 80 L HA 0.452 4.794 4.340 0.003 0.000 0.265 80 L C -0.977 175.755 176.870 -0.229 0.000 0.954 80 L CA -0.532 54.170 54.840 -0.230 0.000 0.844 80 L CB 2.546 44.469 42.059 -0.226 0.000 1.302 80 L HN 0.562 nan 8.230 nan 0.000 0.405 81 T N 2.529 116.894 114.554 -0.314 0.000 2.756 81 T HA 0.508 4.860 4.350 0.003 0.000 0.290 81 T C -0.436 174.078 174.700 -0.310 0.000 0.985 81 T CA -0.255 61.736 62.100 -0.182 0.000 0.955 81 T CB 0.227 69.021 68.868 -0.123 0.000 0.930 81 T HN 0.069 nan 8.240 nan 0.000 0.451 82 F N 1.921 121.809 119.950 -0.103 0.000 2.438 82 F HA 0.297 4.825 4.527 0.003 0.000 0.356 82 F C 1.748 177.509 175.800 -0.065 0.000 1.099 82 F CA -0.466 57.460 58.000 -0.123 0.000 1.185 82 F CB 1.068 40.019 39.000 -0.081 0.000 1.115 82 F HN 0.502 nan 8.300 nan 0.000 0.526 83 T N 0.476 115.055 114.554 0.042 0.000 2.990 83 T HA 0.071 4.423 4.350 0.003 0.000 0.249 83 T C 0.318 175.070 174.700 0.087 0.000 1.039 83 T CA 0.272 62.396 62.100 0.039 0.000 1.036 83 T CB 0.015 68.870 68.868 -0.021 0.000 0.994 83 T HN 0.415 nan 8.240 nan 0.000 0.489 84 E N 0.442 120.729 120.200 0.145 0.000 2.235 84 E HA 0.692 5.044 4.350 0.003 0.000 0.265 84 E C -0.824 175.937 176.600 0.268 0.000 0.940 84 E CA -0.551 55.960 56.400 0.184 0.000 0.819 84 E CB 1.496 31.316 29.700 0.201 0.000 1.206 84 E HN 0.274 nan 8.360 nan 0.000 0.409 85 A N 1.370 124.296 122.820 0.176 0.000 2.327 85 A HA 0.791 5.113 4.320 0.003 0.000 0.283 85 A C 0.236 177.864 177.584 0.073 0.000 1.127 85 A CA 0.576 52.688 52.037 0.125 0.000 0.810 85 A CB 0.442 19.481 19.000 0.064 0.000 1.066 85 A HN 0.675 nan 8.150 nan 0.000 0.492 86 G N -0.281 108.481 108.800 -0.065 0.000 2.368 86 G HA2 0.432 4.394 3.960 0.003 0.000 0.302 86 G HA3 0.432 4.394 3.960 0.003 0.000 0.302 86 G C -0.797 173.735 174.900 -0.614 0.000 1.329 86 G CA -0.314 44.597 45.100 -0.315 0.000 0.935 86 G HN 0.936 nan 8.290 nan 0.000 0.590 87 T N 0.815 114.997 114.554 -0.619 0.000 2.767 87 T HA 0.626 4.977 4.350 0.003 0.000 0.284 87 T C -1.282 173.064 174.700 -0.590 0.000 0.973 87 T CA 0.081 61.888 62.100 -0.488 0.000 0.996 87 T CB 0.820 69.552 68.868 -0.225 0.000 0.927 87 T HN 0.403 nan 8.240 nan 0.000 0.456 88 Y N 1.561 121.939 120.300 0.129 0.000 2.326 88 Y HA 0.427 4.979 4.550 0.002 0.000 0.331 88 Y C 0.097 176.226 175.900 0.381 0.000 0.962 88 Y CA -1.458 56.829 58.100 0.312 0.000 1.167 88 Y CB 0.823 39.565 38.460 0.471 0.000 1.148 88 Y HN 0.577 nan 8.280 nan 0.000 0.463 89 D N 2.644 123.287 120.400 0.404 0.000 2.253 89 D HA 0.459 5.101 4.640 0.003 0.000 0.249 89 D C -0.845 175.554 176.300 0.164 0.000 1.049 89 D CA 0.024 54.149 54.000 0.210 0.000 0.929 89 D CB 1.048 41.894 40.800 0.077 0.000 1.176 89 D HN 0.474 nan 8.370 nan 0.000 0.437 90 Y N -1.934 118.219 120.300 -0.245 0.000 2.670 90 Y HA 0.622 5.173 4.550 0.002 0.000 0.334 90 Y C -0.992 174.759 175.900 -0.250 0.000 1.185 90 Y CA -1.155 56.601 58.100 -0.575 0.000 1.053 90 Y CB 1.180 38.746 38.460 -1.491 0.000 1.298 90 Y HN 0.553 nan 8.280 nan 0.000 0.459 91 H N -0.562 118.366 119.070 -0.237 0.000 2.933 91 H HA 0.545 5.102 4.556 0.002 0.000 0.310 91 H C -1.559 173.791 175.328 0.036 0.000 1.351 91 H CA -1.281 54.701 56.048 -0.109 0.000 1.137 91 H CB 1.501 31.165 29.762 -0.164 0.000 1.853 91 H HN 1.082 nan 8.280 nan 0.000 0.539 92 C N 2.326 121.629 119.300 0.006 0.000 2.285 92 C HA 0.271 4.732 4.460 0.003 0.000 0.335 92 C C 1.887 176.821 174.990 -0.095 0.000 1.267 92 C CA 0.480 59.458 59.018 -0.068 0.000 1.762 92 C CB -0.482 27.240 27.740 -0.030 0.000 2.365 92 C HN 0.875 nan 8.230 nan 0.000 0.527 93 T N 6.140 120.614 114.554 -0.134 0.000 2.565 93 T HA -0.138 4.213 4.350 0.003 0.000 0.265 93 T C -0.666 174.029 174.700 -0.008 0.000 1.082 93 T CA 2.611 64.728 62.100 0.027 0.000 1.173 93 T CB -0.983 67.888 68.868 0.005 0.000 0.864 93 T HN 0.811 nan 8.240 nan 0.000 0.425 94 P HA -0.005 nan 4.420 nan 0.000 0.236 94 P C -0.367 176.883 177.300 -0.083 0.000 1.177 94 P CA 1.027 64.004 63.100 -0.206 0.000 0.773 94 P CB -0.178 31.302 31.700 -0.365 0.000 0.878 95 H N -0.370 118.666 119.070 -0.058 0.000 2.340 95 H HA 0.297 4.855 4.556 0.003 0.000 0.233 95 H C -1.968 173.056 175.328 -0.506 0.000 1.435 95 H CA -2.226 53.582 56.048 -0.400 0.000 1.389 95 H CB 0.827 30.201 29.762 -0.647 0.000 1.491 95 H HN -0.000 nan 8.280 nan 0.000 0.518 96 P HA -0.233 nan 4.420 nan 0.000 0.218 96 P C 1.076 178.349 177.300 -0.045 0.000 1.146 96 P CA 1.144 64.241 63.100 -0.006 0.000 0.813 96 P CB -0.099 31.615 31.700 0.023 0.000 0.778 97 F N -3.162 116.818 119.950 0.050 0.000 2.502 97 F HA 0.150 4.679 4.527 0.002 0.000 0.298 97 F C 1.001 176.808 175.800 0.012 0.000 1.111 97 F CA -0.073 57.934 58.000 0.012 0.000 1.445 97 F CB -1.539 37.463 39.000 0.003 0.000 1.081 97 F HN -0.219 nan 8.300 nan 0.000 0.558 98 M N 1.890 121.223 119.600 -0.446 0.000 2.108 98 M HA 0.346 4.827 4.480 0.003 0.000 0.347 98 M C -0.535 175.749 176.300 -0.026 0.000 1.326 98 M CA 0.208 55.339 55.300 -0.282 0.000 1.126 98 M CB 0.878 33.178 32.600 -0.500 0.000 1.606 98 M HN -0.017 nan 8.290 nan 0.000 0.462 99 R N 1.392 121.909 120.500 0.027 0.000 2.750 99 R HA 0.845 5.187 4.340 0.003 0.000 0.281 99 R C -0.502 175.731 176.300 -0.112 0.000 0.972 99 R CA -0.358 55.716 56.100 -0.044 0.000 0.912 99 R CB 2.291 32.546 30.300 -0.076 0.000 1.187 99 R HN 0.798 nan 8.270 nan 0.000 0.464 100 G N 0.869 109.242 108.800 -0.712 0.000 2.725 100 G HA2 0.605 4.566 3.960 0.003 0.000 0.288 100 G HA3 0.605 4.566 3.960 0.003 0.000 0.288 100 G C -1.610 172.835 174.900 -0.758 0.000 1.399 100 G CA -0.427 44.127 45.100 -0.910 0.000 0.859 100 G HN 0.384 nan 8.290 nan 0.000 0.479 101 K N -0.435 119.891 120.400 -0.124 0.000 2.542 101 K HA 0.584 4.906 4.320 0.003 0.000 0.259 101 K C -1.808 174.947 176.600 0.257 0.000 0.932 101 K CA -0.589 55.769 56.287 0.119 0.000 0.820 101 K CB 2.803 35.306 32.500 0.004 0.000 1.345 101 K HN 0.334 nan 8.250 nan 0.000 0.432 102 V N 3.434 123.504 119.914 0.259 0.000 2.444 102 V HA 0.382 4.504 4.120 0.003 0.000 0.294 102 V C -0.672 175.355 176.094 -0.112 0.000 1.022 102 V CA -0.906 61.420 62.300 0.043 0.000 0.850 102 V CB 1.724 33.513 31.823 -0.056 0.000 0.992 102 V HN 0.487 nan 8.190 nan 0.000 0.426 103 V N 5.832 125.576 119.914 -0.283 0.000 2.328 103 V HA 0.388 4.510 4.120 0.003 0.000 0.278 103 V C -0.077 175.874 176.094 -0.239 0.000 1.021 103 V CA -0.554 61.537 62.300 -0.348 0.000 0.838 103 V CB 1.747 33.146 31.823 -0.706 0.000 0.999 103 V HN 0.619 nan 8.190 nan 0.000 0.447 104 V N 5.813 125.644 119.914 -0.137 0.000 2.364 104 V HA 0.474 4.595 4.120 0.003 0.000 0.272 104 V C 0.151 176.247 176.094 0.003 0.000 1.036 104 V CA -0.333 61.947 62.300 -0.033 0.000 0.880 104 V CB 1.031 32.927 31.823 0.121 0.000 0.991 104 V HN 0.960 nan 8.190 nan 0.000 0.460 105 E N 0.000 120.215 120.200 0.025 0.000 2.725 105 E HA 0.000 4.352 4.350 0.003 0.000 0.291 105 E CA 0.000 56.423 56.400 0.039 0.000 0.976 105 E CB 0.000 29.737 29.700 0.062 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440