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 3f51_1_B DATA FIRST_RESID 19 DATA SEQUENCE KAPEPLLREA LGAALRSFRA DKGVTLRELA EASRVSPGYL SELERGRKEV DATA SEQUENCE SSELLASVCH ALGASVADVL IEAAGSMALQ AAQEDLARVL EWS 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 19 K HA 0.000 nan 4.320 nan 0.000 0.191 19 K C 0.000 176.596 176.600 -0.007 0.000 0.988 19 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 19 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 20 A N 3.184 126.000 122.820 -0.007 0.000 2.540 20 A HA 0.491 4.811 4.320 0.000 0.000 0.239 20 A C -0.820 176.761 177.584 -0.005 0.000 1.061 20 A CA -0.003 52.029 52.037 -0.007 0.000 0.758 20 A CB -0.193 18.804 19.000 -0.006 0.000 0.991 20 A HN 0.670 nan 8.150 nan 0.000 0.502 21 P HA -0.048 nan 4.420 nan 0.000 0.219 21 P C 0.377 177.676 177.300 -0.002 0.000 1.150 21 P CA 0.838 63.936 63.100 -0.004 0.000 0.814 21 P CB 0.105 31.802 31.700 -0.005 0.000 0.787 22 E N 1.095 121.294 120.200 -0.002 0.000 2.290 22 E HA 0.165 4.516 4.350 0.000 0.000 0.277 22 E C -2.044 174.556 176.600 0.001 0.000 1.035 22 E CA -2.403 53.997 56.400 0.000 0.000 0.873 22 E CB 0.208 29.908 29.700 0.000 0.000 1.029 22 E HN 0.053 nan 8.360 nan 0.000 0.419 23 P HA -0.062 nan 4.420 nan 0.000 0.269 23 P C -0.583 176.718 177.300 0.002 0.000 1.217 23 P CA 0.170 63.271 63.100 0.002 0.000 0.783 23 P CB 0.424 32.126 31.700 0.003 0.000 0.898 24 L N 1.977 123.200 121.223 0.001 0.000 2.461 24 L HA -0.014 4.326 4.340 0.000 0.000 0.272 24 L C 2.027 178.899 176.870 0.003 0.000 1.197 24 L CA -0.425 54.415 54.840 0.001 0.000 0.836 24 L CB -0.095 41.964 42.059 -0.000 0.000 1.105 24 L HN 0.364 nan 8.230 nan 0.000 0.477 25 L N 3.125 124.350 121.223 0.004 0.000 1.990 25 L HA -0.245 4.095 4.340 0.000 0.000 0.213 25 L C 2.813 179.686 176.870 0.005 0.000 1.072 25 L CA 2.118 56.962 54.840 0.007 0.000 0.755 25 L CB -0.656 41.407 42.059 0.007 0.000 0.889 25 L HN 0.791 nan 8.230 nan 0.000 0.432 26 R N -0.708 119.793 120.500 0.002 0.000 2.152 26 R HA -0.183 4.157 4.340 0.000 0.000 0.232 26 R C 1.896 178.192 176.300 -0.007 0.000 1.117 26 R CA 1.821 57.919 56.100 -0.003 0.000 0.981 26 R CB -0.753 29.543 30.300 -0.006 0.000 0.870 26 R HN 0.501 nan 8.270 nan 0.000 0.451 27 E N 0.762 120.960 120.200 -0.004 0.000 2.107 27 E HA -0.086 4.265 4.350 0.000 0.000 0.191 27 E C 2.087 178.689 176.600 0.003 0.000 0.982 27 E CA 1.230 57.627 56.400 -0.004 0.000 0.809 27 E CB -0.021 29.677 29.700 -0.004 0.000 0.756 27 E HN 0.552 nan 8.360 nan 0.000 0.459 28 A N 0.838 123.664 122.820 0.009 0.000 1.874 28 A HA -0.087 4.233 4.320 0.000 0.000 0.214 28 A C 2.144 179.746 177.584 0.031 0.000 1.189 28 A CA 0.708 52.757 52.037 0.019 0.000 0.615 28 A CB -0.581 18.431 19.000 0.020 0.000 0.830 28 A HN 0.115 nan 8.150 nan 0.000 0.443 29 L N -0.384 120.855 121.223 0.026 0.000 2.013 29 L HA -0.208 4.132 4.340 0.000 0.000 0.212 29 L C 2.867 179.755 176.870 0.031 0.000 1.073 29 L CA 1.362 56.221 54.840 0.030 0.000 0.753 29 L CB -0.966 41.102 42.059 0.014 0.000 0.890 29 L HN 0.506 nan 8.230 nan 0.000 0.432 30 G N -0.589 108.217 108.800 0.010 0.000 2.476 30 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 30 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 30 G C 1.730 176.642 174.900 0.021 0.000 1.164 30 G CA 1.004 46.103 45.100 -0.000 0.000 0.768 30 G HN 0.507 nan 8.290 nan 0.000 0.560 31 A N 1.112 123.947 122.820 0.024 0.000 1.877 31 A HA 0.283 4.603 4.320 0.000 0.000 0.216 31 A C 2.864 180.483 177.584 0.058 0.000 1.186 31 A CA 2.373 54.427 52.037 0.028 0.000 0.620 31 A CB -0.927 18.083 19.000 0.016 0.000 0.822 31 A HN 0.890 nan 8.150 nan 0.000 0.443 32 A N -0.060 122.814 122.820 0.091 0.000 1.883 32 A HA -0.125 4.195 4.320 0.000 0.000 0.217 32 A C 2.188 179.959 177.584 0.312 0.000 1.186 32 A CA 1.658 53.808 52.037 0.188 0.000 0.624 32 A CB -0.754 18.384 19.000 0.231 0.000 0.822 32 A HN 0.489 nan 8.150 nan 0.000 0.444 33 L N -1.032 120.313 121.223 0.202 0.000 2.042 33 L HA -0.277 4.063 4.340 0.000 0.000 0.210 33 L C 3.356 180.322 176.870 0.160 0.000 1.076 33 L CA 1.803 56.749 54.840 0.176 0.000 0.749 33 L CB -0.846 41.253 42.059 0.067 0.000 0.893 33 L HN 0.574 nan 8.230 nan 0.000 0.432 34 R N -0.239 120.317 120.500 0.094 0.000 2.081 34 R HA -0.150 4.190 4.340 0.000 0.000 0.235 34 R C 2.257 178.590 176.300 0.054 0.000 1.131 34 R CA 1.897 58.032 56.100 0.058 0.000 0.960 34 R CB -1.680 28.635 30.300 0.026 0.000 0.856 34 R HN 0.330 nan 8.270 nan 0.000 0.436 35 S N -0.050 115.673 115.700 0.039 0.000 2.359 35 S HA -0.110 4.361 4.470 0.000 0.000 0.223 35 S C 1.854 176.407 174.600 -0.078 0.000 1.039 35 S CA 1.667 59.836 58.200 -0.051 0.000 1.042 35 S CB -0.448 62.671 63.200 -0.135 0.000 0.915 35 S HN 0.582 nan 8.310 nan 0.000 0.439 36 F N 1.312 121.265 119.950 0.005 0.000 2.134 36 F HA -0.028 4.499 4.527 0.000 0.000 0.299 36 F C 2.696 178.501 175.800 0.008 0.000 1.097 36 F CA 1.127 59.132 58.000 0.008 0.000 1.264 36 F CB -0.236 38.771 39.000 0.013 0.000 1.001 36 F HN 0.049 nan 8.300 nan 0.000 0.479 37 R N 0.368 120.983 120.500 0.192 0.000 2.083 37 R HA -0.179 4.161 4.340 0.000 0.000 0.237 37 R C 2.284 178.621 176.300 0.063 0.000 1.137 37 R CA 1.454 57.618 56.100 0.107 0.000 0.951 37 R CB -0.643 29.704 30.300 0.078 0.000 0.851 37 R HN 0.318 nan 8.270 nan 0.000 0.434 38 A N 0.875 123.719 122.820 0.040 0.000 1.929 38 A HA -0.144 4.176 4.320 0.000 0.000 0.216 38 A C 1.698 179.284 177.584 0.003 0.000 1.176 38 A CA 1.436 53.480 52.037 0.013 0.000 0.628 38 A CB -0.336 18.662 19.000 -0.003 0.000 0.816 38 A HN 0.268 nan 8.150 nan 0.000 0.444 39 D N 0.155 120.548 120.400 -0.011 0.000 2.087 39 D HA -0.135 4.505 4.640 0.000 0.000 0.192 39 D C 1.585 177.893 176.300 0.014 0.000 0.993 39 D CA 1.412 55.399 54.000 -0.022 0.000 0.828 39 D CB -0.254 40.504 40.800 -0.070 0.000 0.968 39 D HN 0.428 nan 8.370 nan 0.000 0.448 40 K N -0.349 120.081 120.400 0.049 0.000 2.555 40 K HA 0.109 4.429 4.320 0.000 0.000 0.193 40 K C 1.114 177.737 176.600 0.037 0.000 1.032 40 K CA 0.493 56.812 56.287 0.053 0.000 1.004 40 K CB 0.240 32.788 32.500 0.081 0.000 0.804 40 K HN 0.229 nan 8.250 nan 0.000 0.496 41 G N 1.174 109.991 108.800 0.030 0.000 2.166 41 G HA2 -0.261 3.700 3.960 0.000 0.000 0.260 41 G HA3 -0.261 3.700 3.960 0.000 0.000 0.260 41 G C 0.241 175.156 174.900 0.025 0.000 0.986 41 G CA 0.220 45.333 45.100 0.022 0.000 0.683 41 G HN 0.145 nan 8.290 nan 0.000 0.527 42 V N 0.812 120.746 119.914 0.034 0.000 2.715 42 V HA 0.506 4.626 4.120 0.000 0.000 0.299 42 V C 1.276 177.387 176.094 0.029 0.000 1.054 42 V CA 0.638 62.958 62.300 0.034 0.000 1.077 42 V CB 1.441 33.290 31.823 0.043 0.000 0.972 42 V HN 0.505 nan 8.190 nan 0.000 0.484 43 T N 3.213 117.781 114.554 0.024 0.000 2.899 43 T HA 0.278 4.628 4.350 0.000 0.000 0.284 43 T C 0.888 175.602 174.700 0.023 0.000 1.004 43 T CA -0.489 61.624 62.100 0.021 0.000 1.043 43 T CB 0.875 69.753 68.868 0.017 0.000 1.013 43 T HN 0.522 nan 8.240 nan 0.000 0.518 44 L N 3.707 124.942 121.223 0.020 0.000 1.989 44 L HA 0.021 4.361 4.340 0.000 0.000 0.211 44 L C 3.092 179.976 176.870 0.024 0.000 1.071 44 L CA 2.819 57.671 54.840 0.020 0.000 0.749 44 L CB -1.026 41.042 42.059 0.014 0.000 0.890 44 L HN 0.828 nan 8.230 nan 0.000 0.431 45 R N -0.382 120.131 120.500 0.021 0.000 2.115 45 R HA -0.133 4.207 4.340 0.000 0.000 0.230 45 R C 2.163 178.477 176.300 0.023 0.000 1.111 45 R CA 1.589 57.703 56.100 0.022 0.000 0.976 45 R CB -1.387 28.924 30.300 0.018 0.000 0.870 45 R HN 0.691 nan 8.270 nan 0.000 0.445 46 E N -0.216 119.997 120.200 0.022 0.000 2.072 46 E HA -0.120 4.230 4.350 0.000 0.000 0.191 46 E C 2.015 178.630 176.600 0.025 0.000 0.985 46 E CA 1.250 57.663 56.400 0.022 0.000 0.801 46 E CB -0.063 29.650 29.700 0.021 0.000 0.750 46 E HN 0.376 nan 8.360 nan 0.000 0.452 47 L N 0.707 121.948 121.223 0.029 0.000 2.027 47 L HA -0.031 4.309 4.340 0.000 0.000 0.206 47 L C 2.232 179.123 176.870 0.034 0.000 1.074 47 L CA 2.094 56.953 54.840 0.032 0.000 0.745 47 L CB -0.763 41.317 42.059 0.035 0.000 0.898 47 L HN 0.138 nan 8.230 nan 0.000 0.433 48 A N -0.441 122.402 122.820 0.038 0.000 1.908 48 A HA -0.234 4.086 4.320 0.000 0.000 0.218 48 A C 2.336 179.941 177.584 0.035 0.000 1.181 48 A CA 2.388 54.453 52.037 0.047 0.000 0.627 48 A CB -1.216 17.816 19.000 0.053 0.000 0.818 48 A HN 0.549 nan 8.150 nan 0.000 0.445 49 E N -0.453 119.763 120.200 0.027 0.000 2.051 49 E HA 0.036 4.386 4.350 0.000 0.000 0.192 49 E C 2.309 178.920 176.600 0.018 0.000 0.991 49 E CA 2.005 58.417 56.400 0.020 0.000 0.799 49 E CB -1.149 28.562 29.700 0.017 0.000 0.748 49 E HN 1.039 nan 8.360 nan 0.000 0.449 50 A N 0.616 123.449 122.820 0.020 0.000 1.930 50 A HA -0.008 4.313 4.320 0.000 0.000 0.217 50 A C 2.649 180.244 177.584 0.018 0.000 1.175 50 A CA 1.985 54.034 52.037 0.020 0.000 0.627 50 A CB -0.283 18.730 19.000 0.023 0.000 0.815 50 A HN 0.406 nan 8.150 nan 0.000 0.443 51 S N -1.819 113.893 115.700 0.021 0.000 2.428 51 S HA 0.026 4.496 4.470 0.000 0.000 0.230 51 S C 1.091 175.695 174.600 0.008 0.000 1.014 51 S CA 0.940 59.151 58.200 0.017 0.000 0.957 51 S CB -0.067 63.153 63.200 0.033 0.000 0.784 51 S HN 0.563 nan 8.310 nan 0.000 0.499 52 R N -0.072 120.434 120.500 0.010 0.000 3.762 52 R HA -0.117 4.223 4.340 0.000 0.000 0.328 52 R C -0.475 175.819 176.300 -0.009 0.000 1.164 52 R CA 0.709 56.808 56.100 -0.003 0.000 0.861 52 R CB -2.326 27.966 30.300 -0.013 0.000 1.408 52 R HN 0.388 nan 8.270 nan 0.000 0.502 53 V N -2.172 117.754 119.914 0.021 0.000 2.994 53 V HA 0.905 5.025 4.120 0.000 0.000 0.318 53 V C 0.524 176.658 176.094 0.068 0.000 1.085 53 V CA -0.147 62.177 62.300 0.040 0.000 0.998 53 V CB 2.154 34.071 31.823 0.157 0.000 1.063 53 V HN 0.353 nan 8.190 nan 0.000 0.447 54 S N 1.551 117.306 115.700 0.092 0.000 2.584 54 S HA 0.489 4.959 4.470 0.000 0.000 0.273 54 S C -1.421 173.247 174.600 0.113 0.000 1.311 54 S CA -0.830 57.423 58.200 0.088 0.000 1.034 54 S CB 1.069 64.314 63.200 0.075 0.000 0.939 54 S HN 0.808 nan 8.310 nan 0.000 0.513 55 P HA -0.016 nan 4.420 nan 0.000 0.221 55 P C 1.489 178.815 177.300 0.043 0.000 1.145 55 P CA 1.487 64.617 63.100 0.049 0.000 0.795 55 P CB -0.492 31.228 31.700 0.033 0.000 0.775 56 G N -0.847 107.988 108.800 0.059 0.000 2.394 56 G HA2 -0.277 3.683 3.960 0.000 0.000 0.215 56 G HA3 -0.277 3.683 3.960 0.000 0.000 0.215 56 G C 1.610 176.546 174.900 0.059 0.000 1.165 56 G CA 0.364 45.495 45.100 0.051 0.000 0.784 56 G HN 0.194 nan 8.290 nan 0.000 0.535 57 Y N 0.568 120.868 120.300 0.000 0.000 2.181 57 Y HA -0.007 4.543 4.550 0.000 0.000 0.288 57 Y C 2.445 178.345 175.900 -0.000 0.000 1.146 57 Y CA 1.266 59.366 58.100 -0.001 0.000 1.164 57 Y CB -0.262 38.196 38.460 -0.003 0.000 0.982 57 Y HN 0.115 nan 8.280 nan 0.000 0.515 58 L N -0.021 121.161 121.223 -0.068 0.000 2.093 58 L HA -0.132 4.208 4.340 0.000 0.000 0.208 58 L C 2.806 179.591 176.870 -0.141 0.000 1.085 58 L CA 2.062 56.827 54.840 -0.125 0.000 0.755 58 L CB -1.096 40.973 42.059 0.017 0.000 0.904 58 L HN 0.452 nan 8.230 nan 0.000 0.435 59 S N -1.556 114.092 115.700 -0.086 0.000 2.383 59 S HA -0.157 4.313 4.470 0.000 0.000 0.227 59 S C 1.851 176.393 174.600 -0.098 0.000 1.026 59 S CA 0.916 59.076 58.200 -0.068 0.000 0.981 59 S CB -0.415 62.766 63.200 -0.033 0.000 0.818 59 S HN 0.444 nan 8.310 nan 0.000 0.472 60 E N 1.478 121.595 120.200 -0.139 0.000 2.051 60 E HA -0.071 4.279 4.350 0.000 0.000 0.192 60 E C 2.086 178.567 176.600 -0.197 0.000 0.991 60 E CA 1.162 57.471 56.400 -0.152 0.000 0.799 60 E CB -0.723 28.884 29.700 -0.155 0.000 0.748 60 E HN 0.632 nan 8.360 nan 0.000 0.449 61 L N 1.108 122.135 121.223 -0.328 0.000 2.017 61 L HA -0.207 4.133 4.340 0.000 0.000 0.208 61 L C 2.252 179.038 176.870 -0.141 0.000 1.073 61 L CA 1.626 56.296 54.840 -0.283 0.000 0.745 61 L CB -0.125 41.698 42.059 -0.393 0.000 0.894 61 L HN 0.091 nan 8.230 nan 0.000 0.432 62 E N -0.221 119.912 120.200 -0.112 0.000 2.110 62 E HA -0.265 4.085 4.350 0.000 0.000 0.193 62 E C 2.259 178.831 176.600 -0.045 0.000 0.988 62 E CA 1.352 57.719 56.400 -0.055 0.000 0.804 62 E CB -0.106 29.573 29.700 -0.035 0.000 0.745 62 E HN 0.591 nan 8.360 nan 0.000 0.458 63 R N 0.605 121.070 120.500 -0.058 0.000 2.339 63 R HA 0.039 4.379 4.340 0.000 0.000 0.199 63 R C 1.530 177.806 176.300 -0.041 0.000 1.018 63 R CA 1.043 57.117 56.100 -0.043 0.000 1.036 63 R CB -1.223 29.051 30.300 -0.043 0.000 0.899 63 R HN 0.324 nan 8.270 nan 0.000 0.473 64 G N 0.188 108.957 108.800 -0.052 0.000 2.273 64 G HA2 -0.292 3.668 3.960 0.000 0.000 0.280 64 G HA3 -0.292 3.668 3.960 0.000 0.000 0.280 64 G C 0.680 175.555 174.900 -0.042 0.000 1.047 64 G CA 0.478 45.553 45.100 -0.042 0.000 0.869 64 G HN 0.609 nan 8.290 nan 0.000 0.502 65 R N -1.071 119.392 120.500 -0.061 0.000 2.509 65 R HA 0.294 4.634 4.340 0.000 0.000 0.300 65 R C 0.376 176.646 176.300 -0.051 0.000 0.985 65 R CA -0.105 55.966 56.100 -0.047 0.000 1.092 65 R CB 0.618 30.892 30.300 -0.044 0.000 1.237 65 R HN 0.143 nan 8.270 nan 0.000 0.546 66 K N 0.927 121.285 120.400 -0.070 0.000 2.535 66 K HA 0.175 4.495 4.320 0.000 0.000 0.251 66 K C -1.592 174.998 176.600 -0.016 0.000 0.942 66 K CA -0.706 55.553 56.287 -0.047 0.000 0.798 66 K CB 1.702 34.120 32.500 -0.136 0.000 1.267 66 K HN -0.232 nan 8.250 nan 0.000 0.434 67 E N 2.616 122.832 120.200 0.028 0.000 2.180 67 E HA 0.215 4.566 4.350 0.000 0.000 0.283 67 E C -0.827 175.811 176.600 0.063 0.000 1.061 67 E CA -0.370 56.049 56.400 0.032 0.000 0.861 67 E CB 0.518 30.235 29.700 0.029 0.000 1.056 67 E HN 0.351 nan 8.360 nan 0.000 0.407 68 V N 3.924 123.868 119.914 0.049 0.000 2.637 68 V HA 0.075 4.195 4.120 0.000 0.000 0.296 68 V C 0.797 176.923 176.094 0.053 0.000 1.046 68 V CA -0.476 61.867 62.300 0.072 0.000 1.066 68 V CB 1.229 33.075 31.823 0.040 0.000 0.968 68 V HN 0.721 nan 8.190 nan 0.000 0.483 69 S N 3.184 118.919 115.700 0.058 0.000 2.563 69 S HA 0.012 4.482 4.470 0.000 0.000 0.284 69 S C 1.602 176.205 174.600 0.005 0.000 1.331 69 S CA 0.450 58.661 58.200 0.020 0.000 1.047 69 S CB 0.981 64.182 63.200 0.002 0.000 0.859 69 S HN 0.940 nan 8.310 nan 0.000 0.514 70 S N 2.322 118.019 115.700 -0.006 0.000 2.368 70 S HA -0.098 4.372 4.470 0.000 0.000 0.224 70 S C 1.777 176.355 174.600 -0.037 0.000 1.029 70 S CA 1.472 59.661 58.200 -0.017 0.000 0.988 70 S CB -0.576 62.617 63.200 -0.013 0.000 0.838 70 S HN 0.825 nan 8.310 nan 0.000 0.462 71 E N 1.400 121.578 120.200 -0.037 0.000 2.023 71 E HA -0.192 4.158 4.350 0.000 0.000 0.196 71 E C 2.244 178.798 176.600 -0.077 0.000 1.003 71 E CA 1.127 57.494 56.400 -0.056 0.000 0.809 71 E CB -1.074 28.600 29.700 -0.043 0.000 0.755 71 E HN 0.552 nan 8.360 nan 0.000 0.449 72 L N 0.740 121.934 121.223 -0.049 0.000 2.127 72 L HA -0.163 4.177 4.340 0.000 0.000 0.211 72 L C 2.559 179.403 176.870 -0.044 0.000 1.089 72 L CA 0.721 55.538 54.840 -0.038 0.000 0.757 72 L CB -0.178 41.879 42.059 -0.003 0.000 0.899 72 L HN 0.075 nan 8.230 nan 0.000 0.434 73 L N 0.044 121.242 121.223 -0.043 0.000 2.012 73 L HA -0.177 4.163 4.340 0.000 0.000 0.210 73 L C 2.610 179.394 176.870 -0.143 0.000 1.073 73 L CA 2.100 56.905 54.840 -0.058 0.000 0.748 73 L CB -0.979 41.056 42.059 -0.040 0.000 0.891 73 L HN 0.291 nan 8.230 nan 0.000 0.431 74 A N -1.387 121.306 122.820 -0.212 0.000 1.873 74 A HA -0.305 4.015 4.320 0.000 0.000 0.218 74 A C 2.556 179.743 177.584 -0.662 0.000 1.193 74 A CA 2.412 54.155 52.037 -0.490 0.000 0.629 74 A CB -1.438 17.331 19.000 -0.384 0.000 0.826 74 A HN 0.562 nan 8.150 nan 0.000 0.447 75 S N -0.933 114.564 115.700 -0.338 0.000 2.400 75 S HA -0.111 4.359 4.470 0.000 0.000 0.232 75 S C 1.820 176.356 174.600 -0.107 0.000 1.025 75 S CA 1.637 59.719 58.200 -0.197 0.000 0.993 75 S CB -0.482 62.659 63.200 -0.099 0.000 0.808 75 S HN 0.290 nan 8.310 nan 0.000 0.478 76 V N 0.640 120.501 119.914 -0.089 0.000 2.407 76 V HA -0.117 4.003 4.120 0.000 0.000 0.245 76 V C 2.677 178.751 176.094 -0.034 0.000 1.041 76 V CA 1.536 63.817 62.300 -0.032 0.000 1.040 76 V CB -0.995 30.825 31.823 -0.005 0.000 0.671 76 V HN 0.643 nan 8.190 nan 0.000 0.455 77 C N -0.080 119.180 119.300 -0.068 0.000 2.413 77 C HA -0.192 4.268 4.460 0.000 0.000 0.276 77 C C 2.574 177.631 174.990 0.112 0.000 1.236 77 C CA 1.264 60.273 59.018 -0.015 0.000 1.735 77 C CB -1.339 26.410 27.740 0.016 0.000 2.031 77 C HN 0.647 nan 8.230 nan 0.000 0.474 78 H N 0.084 119.122 119.070 -0.053 0.000 2.462 78 H HA 0.013 4.570 4.556 0.000 0.000 0.292 78 H C 2.354 177.666 175.328 -0.026 0.000 1.049 78 H CA 0.803 56.827 56.048 -0.040 0.000 1.334 78 H CB -0.027 29.718 29.762 -0.029 0.000 1.404 78 H HN 0.517 nan 8.280 nan 0.000 0.544 79 A N 1.213 124.091 122.820 0.095 0.000 2.015 79 A HA -0.065 4.255 4.320 0.000 0.000 0.219 79 A C 2.051 179.660 177.584 0.042 0.000 1.163 79 A CA 0.738 52.806 52.037 0.053 0.000 0.646 79 A CB -0.481 18.540 19.000 0.035 0.000 0.806 79 A HN 0.295 nan 8.150 nan 0.000 0.448 80 L N -0.427 120.817 121.223 0.034 0.000 2.650 80 L HA 0.129 4.469 4.340 0.000 0.000 0.235 80 L C 1.590 178.474 176.870 0.024 0.000 1.149 80 L CA 0.339 55.197 54.840 0.030 0.000 0.887 80 L CB -0.565 41.495 42.059 0.001 0.000 1.021 80 L HN 0.532 nan 8.230 nan 0.000 0.441 81 G N 0.831 109.644 108.800 0.021 0.000 2.361 81 G HA2 -0.262 3.698 3.960 0.000 0.000 0.294 81 G HA3 -0.262 3.698 3.960 0.000 0.000 0.294 81 G C 0.234 175.118 174.900 -0.027 0.000 1.004 81 G CA 0.439 45.539 45.100 0.000 0.000 0.870 81 G HN 0.546 nan 8.290 nan 0.000 0.510 82 A N -0.518 122.268 122.820 -0.056 0.000 2.355 82 A HA 0.899 5.220 4.320 0.000 0.000 0.324 82 A C 0.450 177.975 177.584 -0.099 0.000 1.117 82 A CA 0.514 52.468 52.037 -0.139 0.000 0.785 82 A CB 1.353 20.130 19.000 -0.372 0.000 1.254 82 A HN 1.856 nan 8.150 nan 0.000 0.453 83 S N 1.381 117.011 115.700 -0.117 0.000 2.565 83 S HA 0.300 4.770 4.470 0.000 0.000 0.274 83 S C 1.070 175.635 174.600 -0.058 0.000 1.309 83 S CA -0.121 58.036 58.200 -0.072 0.000 1.043 83 S CB 0.906 64.067 63.200 -0.065 0.000 0.939 83 S HN 0.866 nan 8.310 nan 0.000 0.504 84 V N 3.716 123.646 119.914 0.026 0.000 2.287 84 V HA -0.203 3.917 4.120 0.000 0.000 0.248 84 V C 3.031 179.111 176.094 -0.023 0.000 1.053 84 V CA 2.406 64.704 62.300 -0.003 0.000 1.027 84 V CB -1.823 30.019 31.823 0.031 0.000 0.646 84 V HN 1.047 nan 8.190 nan 0.000 0.447 85 A N -0.166 122.650 122.820 -0.007 0.000 1.948 85 A HA -0.303 4.017 4.320 0.000 0.000 0.220 85 A C 2.022 179.608 177.584 0.004 0.000 1.177 85 A CA 2.250 54.288 52.037 0.000 0.000 0.636 85 A CB -0.604 18.398 19.000 0.004 0.000 0.815 85 A HN 0.598 nan 8.150 nan 0.000 0.449 86 D N -0.500 119.890 120.400 -0.017 0.000 2.149 86 D HA -0.051 4.589 4.640 0.000 0.000 0.201 86 D C 2.099 178.426 176.300 0.044 0.000 0.972 86 D CA 1.288 55.304 54.000 0.026 0.000 0.835 86 D CB -0.237 40.578 40.800 0.024 0.000 0.966 86 D HN 0.264 nan 8.370 nan 0.000 0.476 87 V N 1.819 121.660 119.914 -0.120 0.000 2.295 87 V HA -0.217 3.903 4.120 0.000 0.000 0.246 87 V C 2.735 178.870 176.094 0.068 0.000 1.049 87 V CA 1.056 63.312 62.300 -0.073 0.000 1.024 87 V CB -0.477 31.228 31.823 -0.196 0.000 0.648 87 V HN 0.224 nan 8.190 nan 0.000 0.447 88 L N -0.602 120.638 121.223 0.028 0.000 2.013 88 L HA -0.246 4.094 4.340 0.000 0.000 0.212 88 L C 2.415 179.319 176.870 0.057 0.000 1.073 88 L CA 2.053 56.916 54.840 0.037 0.000 0.753 88 L CB -0.606 41.466 42.059 0.022 0.000 0.890 88 L HN 0.314 nan 8.230 nan 0.000 0.432 89 I N -0.798 119.813 120.570 0.068 0.000 2.179 89 I HA -0.253 3.917 4.170 0.000 0.000 0.242 89 I C 2.676 178.845 176.117 0.086 0.000 1.088 89 I CA 1.018 62.359 61.300 0.069 0.000 1.357 89 I CB -0.368 37.673 38.000 0.068 0.000 1.051 89 I HN 0.253 nan 8.210 nan 0.000 0.409 90 E N 1.055 121.341 120.200 0.144 0.000 2.085 90 E HA -0.241 4.109 4.350 0.000 0.000 0.194 90 E C 2.315 178.971 176.600 0.093 0.000 0.994 90 E CA 1.622 58.102 56.400 0.134 0.000 0.801 90 E CB -0.135 29.708 29.700 0.239 0.000 0.743 90 E HN 0.503 nan 8.360 nan 0.000 0.453 91 A N 1.106 123.986 122.820 0.100 0.000 1.902 91 A HA -0.093 4.227 4.320 0.000 0.000 0.217 91 A C 2.407 180.016 177.584 0.042 0.000 1.181 91 A CA 2.059 54.135 52.037 0.065 0.000 0.623 91 A CB -0.563 18.472 19.000 0.057 0.000 0.818 91 A HN 0.293 nan 8.150 nan 0.000 0.443 92 A N -0.434 122.410 122.820 0.040 0.000 1.902 92 A HA 0.124 4.444 4.320 0.000 0.000 0.217 92 A C 2.417 180.015 177.584 0.023 0.000 1.181 92 A CA 1.929 53.982 52.037 0.027 0.000 0.623 92 A CB -1.406 17.610 19.000 0.026 0.000 0.818 92 A HN 0.726 nan 8.150 nan 0.000 0.443 93 G N -0.088 108.728 108.800 0.026 0.000 2.446 93 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 93 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 93 G C 2.012 176.919 174.900 0.012 0.000 1.168 93 G CA 1.922 47.032 45.100 0.018 0.000 0.771 93 G HN 0.907 nan 8.290 nan 0.000 0.551 94 S N -0.474 115.235 115.700 0.015 0.000 2.436 94 S HA 0.074 4.545 4.470 0.000 0.000 0.228 94 S C 2.340 176.945 174.600 0.009 0.000 1.014 94 S CA 1.218 59.424 58.200 0.009 0.000 0.950 94 S CB -0.216 62.989 63.200 0.010 0.000 0.784 94 S HN 0.321 nan 8.310 nan 0.000 0.504 95 M N 1.472 121.079 119.600 0.012 0.000 2.059 95 M HA -0.003 4.477 4.480 0.000 0.000 0.259 95 M C 2.528 178.832 176.300 0.007 0.000 1.072 95 M CA 1.808 57.114 55.300 0.010 0.000 1.117 95 M CB -0.595 32.012 32.600 0.012 0.000 1.320 95 M HN 0.539 nan 8.290 nan 0.000 0.408 96 A N 0.056 122.881 122.820 0.008 0.000 1.908 96 A HA -0.201 4.119 4.320 0.000 0.000 0.218 96 A C 1.968 179.554 177.584 0.004 0.000 1.181 96 A CA 1.578 53.619 52.037 0.006 0.000 0.627 96 A CB -0.985 18.019 19.000 0.007 0.000 0.818 96 A HN 0.553 nan 8.150 nan 0.000 0.445 97 L N -0.653 120.572 121.223 0.004 0.000 2.017 97 L HA -0.174 4.166 4.340 0.000 0.000 0.208 97 L C 2.413 179.285 176.870 0.002 0.000 1.073 97 L CA 2.219 57.061 54.840 0.002 0.000 0.745 97 L CB -0.684 41.375 42.059 0.001 0.000 0.894 97 L HN 0.404 nan 8.230 nan 0.000 0.432 98 Q N -0.512 119.289 119.800 0.003 0.000 2.084 98 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 98 Q C 2.217 178.219 176.000 0.002 0.000 0.978 98 Q CA 1.779 57.584 55.803 0.002 0.000 0.844 98 Q CB -0.307 28.432 28.738 0.003 0.000 0.898 98 Q HN 0.675 nan 8.270 nan 0.000 0.426 99 A N 0.754 123.575 122.820 0.002 0.000 1.908 99 A HA -0.150 4.170 4.320 0.000 0.000 0.218 99 A C 2.281 179.866 177.584 0.002 0.000 1.181 99 A CA 2.011 54.049 52.037 0.001 0.000 0.627 99 A CB -0.699 18.301 19.000 0.001 0.000 0.818 99 A HN 0.420 nan 8.150 nan 0.000 0.445 100 A N -0.937 121.884 122.820 0.002 0.000 1.873 100 A HA -0.201 4.119 4.320 0.000 0.000 0.215 100 A C 2.143 179.730 177.584 0.005 0.000 1.186 100 A CA 1.649 53.687 52.037 0.003 0.000 0.616 100 A CB -0.579 18.423 19.000 0.003 0.000 0.823 100 A HN 0.641 nan 8.150 nan 0.000 0.442 101 Q N -1.162 118.640 119.800 0.004 0.000 2.084 101 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 101 Q C 2.136 178.140 176.000 0.008 0.000 0.978 101 Q CA 1.634 57.440 55.803 0.006 0.000 0.844 101 Q CB -0.121 28.620 28.738 0.004 0.000 0.898 101 Q HN 0.748 nan 8.270 nan 0.000 0.426 102 E N 1.196 121.399 120.200 0.006 0.000 2.072 102 E HA -0.189 4.161 4.350 0.000 0.000 0.191 102 E C 1.272 177.876 176.600 0.008 0.000 0.985 102 E CA 1.534 57.938 56.400 0.007 0.000 0.801 102 E CB -0.086 29.616 29.700 0.003 0.000 0.750 102 E HN 0.229 nan 8.360 nan 0.000 0.452 103 D N -0.063 120.340 120.400 0.005 0.000 2.178 103 D HA -0.143 4.497 4.640 0.000 0.000 0.201 103 D C 1.911 178.218 176.300 0.012 0.000 0.980 103 D CA 0.812 54.815 54.000 0.004 0.000 0.842 103 D CB -0.272 40.528 40.800 0.000 0.000 0.948 103 D HN 0.233 nan 8.370 nan 0.000 0.472 104 L N 0.981 122.212 121.223 0.014 0.000 2.027 104 L HA -0.045 4.295 4.340 0.000 0.000 0.206 104 L C 2.115 179.001 176.870 0.027 0.000 1.074 104 L CA 1.766 56.617 54.840 0.019 0.000 0.745 104 L CB -0.797 41.271 42.059 0.015 0.000 0.898 104 L HN -0.033 nan 8.230 nan 0.000 0.433 105 A N -0.416 122.418 122.820 0.024 0.000 1.933 105 A HA -0.210 4.110 4.320 0.000 0.000 0.218 105 A C 2.414 180.023 177.584 0.042 0.000 1.175 105 A CA 1.753 53.808 52.037 0.029 0.000 0.628 105 A CB -0.535 18.478 19.000 0.022 0.000 0.814 105 A HN 0.518 nan 8.150 nan 0.000 0.444 106 R N -0.891 119.631 120.500 0.036 0.000 2.081 106 R HA -0.062 4.278 4.340 0.000 0.000 0.235 106 R C 2.012 178.359 176.300 0.078 0.000 1.131 106 R CA 1.336 57.463 56.100 0.045 0.000 0.960 106 R CB -0.567 29.741 30.300 0.014 0.000 0.856 106 R HN 0.358 nan 8.270 nan 0.000 0.436 107 V N 1.435 121.389 119.914 0.067 0.000 2.332 107 V HA -0.231 3.889 4.120 0.000 0.000 0.248 107 V C 2.165 178.338 176.094 0.132 0.000 1.055 107 V CA 1.675 64.033 62.300 0.098 0.000 1.038 107 V CB -0.297 31.564 31.823 0.062 0.000 0.651 107 V HN 0.318 nan 8.190 nan 0.000 0.450 108 L N -0.864 120.413 121.223 0.091 0.000 2.240 108 L HA -0.100 4.240 4.340 0.000 0.000 0.211 108 L C 2.434 179.355 176.870 0.085 0.000 1.106 108 L CA 1.056 55.941 54.840 0.074 0.000 0.793 108 L CB -0.442 41.644 42.059 0.045 0.000 0.927 108 L HN 0.373 nan 8.230 nan 0.000 0.446 109 E N -0.369 119.899 120.200 0.113 0.000 2.077 109 E HA -0.262 4.088 4.350 0.000 0.000 0.193 109 E C 1.988 178.710 176.600 0.204 0.000 0.989 109 E CA 1.360 57.840 56.400 0.133 0.000 0.800 109 E CB -0.094 29.693 29.700 0.145 0.000 0.746 109 E HN 0.509 nan 8.360 nan 0.000 0.452 110 W N 1.528 122.827 121.300 -0.001 0.000 2.379 110 W HA -0.095 4.565 4.660 0.000 0.000 0.307 110 W C 0.871 177.390 176.519 -0.001 0.000 1.200 110 W CA 0.785 58.130 57.345 -0.000 0.000 1.297 110 W CB 0.054 29.514 29.460 -0.000 0.000 1.140 110 W HN -0.044 nan 8.180 nan 0.000 0.507 111 S N 0.000 115.727 115.700 0.045 0.000 2.498 111 S HA 0.000 4.470 4.470 0.000 0.000 0.327 111 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 111 S CB 0.000 63.205 63.200 0.009 0.000 0.593 111 S HN 0.000 nan 8.310 nan 0.000 0.517