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 3mfx_1_B DATA FIRST_RESID 18 DATA SEQUENCE EHSSLETIEL FIQHLTEAXI LVNANGFIRS CNQRSAELLD CPQVSLKGQD DATA SEQUENCE WRNFLTEHHQ ARYDNLLSHD XXXXXXXGQP VQHPAQETTL ICASGKAKDV DATA SEQUENCE ELSISYIPGH EPXFVXVXHD L 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 18 E HA 0.000 nan 4.350 nan 0.000 0.291 18 E C 0.000 176.447 176.600 -0.255 0.000 1.382 18 E CA 0.000 56.211 56.400 -0.314 0.000 0.976 18 E CB 0.000 29.354 29.700 -0.577 0.000 0.812 19 H N -0.653 118.422 119.070 0.008 0.000 2.457 19 H HA 0.051 4.601 4.556 -0.009 0.000 0.297 19 H C 1.741 177.071 175.328 0.004 0.000 1.092 19 H CA 1.830 57.883 56.048 0.008 0.000 1.309 19 H CB -0.480 29.288 29.762 0.010 0.000 1.382 19 H HN 0.125 nan 8.280 nan 0.000 0.535 20 S N -0.242 115.585 115.700 0.212 0.000 2.395 20 S HA -0.100 4.365 4.470 -0.008 0.000 0.225 20 S C 2.099 176.727 174.600 0.047 0.000 1.027 20 S CA 0.851 59.131 58.200 0.133 0.000 0.965 20 S CB -0.349 62.928 63.200 0.129 0.000 0.812 20 S HN 0.500 nan 8.310 nan 0.000 0.482 21 S N 2.015 117.715 115.700 0.000 0.000 2.402 21 S HA 0.042 4.507 4.470 -0.008 0.000 0.229 21 S C 1.728 176.320 174.600 -0.013 0.000 1.021 21 S CA 0.553 58.736 58.200 -0.027 0.000 0.974 21 S CB -0.387 62.774 63.200 -0.066 0.000 0.800 21 S HN 0.365 nan 8.310 nan 0.000 0.484 22 L N 2.259 123.483 121.223 0.002 0.000 1.989 22 L HA -0.115 4.221 4.340 -0.008 0.000 0.211 22 L C 2.292 179.185 176.870 0.037 0.000 1.071 22 L CA 1.912 56.762 54.840 0.017 0.000 0.749 22 L CB -1.253 40.827 42.059 0.035 0.000 0.890 22 L HN 0.392 nan 8.230 nan 0.000 0.431 23 E N -1.159 119.070 120.200 0.048 0.000 2.085 23 E HA -0.208 4.137 4.350 -0.008 0.000 0.194 23 E C 1.867 178.502 176.600 0.059 0.000 0.994 23 E CA 1.875 58.307 56.400 0.053 0.000 0.801 23 E CB -0.039 29.691 29.700 0.051 0.000 0.743 23 E HN 0.537 nan 8.360 nan 0.000 0.453 24 T N 1.748 116.329 114.554 0.045 0.000 2.684 24 T HA -0.151 4.195 4.350 -0.008 0.000 0.267 24 T C 1.914 176.665 174.700 0.086 0.000 1.036 24 T CA 0.970 63.098 62.100 0.047 0.000 1.148 24 T CB -0.097 68.771 68.868 -0.000 0.000 0.863 24 T HN 0.065 nan 8.240 nan 0.000 0.436 25 I N 1.605 122.212 120.570 0.061 0.000 2.226 25 I HA -0.095 4.070 4.170 -0.008 0.000 0.245 25 I C 2.460 178.679 176.117 0.170 0.000 1.100 25 I CA 1.283 62.650 61.300 0.113 0.000 1.374 25 I CB -1.330 36.697 38.000 0.045 0.000 1.057 25 I HN 0.398 nan 8.210 nan 0.000 0.413 26 E N 0.774 121.037 120.200 0.105 0.000 2.058 26 E HA -0.207 4.138 4.350 -0.008 0.000 0.194 26 E C 2.432 179.092 176.600 0.101 0.000 0.997 26 E CA 1.103 57.554 56.400 0.085 0.000 0.801 26 E CB -0.171 29.564 29.700 0.058 0.000 0.746 26 E HN 0.437 nan 8.360 nan 0.000 0.450 27 L N 0.101 121.401 121.223 0.129 0.000 2.046 27 L HA -0.172 4.163 4.340 -0.008 0.000 0.208 27 L C 2.460 179.488 176.870 0.263 0.000 1.077 27 L CA 0.865 55.798 54.840 0.155 0.000 0.747 27 L CB -0.427 41.733 42.059 0.167 0.000 0.896 27 L HN 0.133 nan 8.230 nan 0.000 0.432 28 F N 1.062 121.090 119.950 0.128 0.000 2.091 28 F HA -0.270 4.254 4.527 -0.005 0.000 0.299 28 F C 2.307 178.196 175.800 0.148 0.000 1.103 28 F CA 1.575 59.658 58.000 0.139 0.000 1.228 28 F CB -0.292 38.731 39.000 0.040 0.000 0.984 28 F HN -0.102 nan 8.300 nan 0.000 0.477 29 I N 0.278 120.856 120.570 0.014 0.000 2.335 29 I HA -0.319 3.846 4.170 -0.008 0.000 0.251 29 I C 2.326 178.362 176.117 -0.135 0.000 1.129 29 I CA 1.014 62.241 61.300 -0.120 0.000 1.402 29 I CB -0.583 37.418 38.000 0.003 0.000 1.069 29 I HN 0.284 nan 8.210 nan 0.000 0.424 30 Q N 0.092 119.838 119.800 -0.090 0.000 2.181 30 Q HA -0.245 4.090 4.340 -0.008 0.000 0.205 30 Q C 1.969 177.812 176.000 -0.261 0.000 0.980 30 Q CA 1.748 57.448 55.803 -0.172 0.000 0.862 30 Q CB -0.484 28.126 28.738 -0.213 0.000 0.905 30 Q HN 0.674 nan 8.270 nan 0.000 0.429 31 H N -0.344 118.625 119.070 -0.168 0.000 2.512 31 H HA 0.139 4.691 4.556 -0.006 0.000 0.279 31 H C 0.412 175.619 175.328 -0.202 0.000 0.999 31 H CA -0.052 55.897 56.048 -0.166 0.000 1.283 31 H CB 0.033 29.696 29.762 -0.165 0.000 1.421 31 H HN 0.055 nan 8.280 nan 0.000 0.554 32 L N 1.877 122.993 121.223 -0.179 0.000 2.455 32 L HA 0.028 4.363 4.340 -0.008 0.000 0.272 32 L C 1.063 177.875 176.870 -0.098 0.000 1.174 32 L CA -0.045 54.688 54.840 -0.179 0.000 0.869 32 L CB 0.682 42.589 42.059 -0.253 0.000 1.130 32 L HN 0.274 nan 8.230 nan 0.000 0.474 33 T N -1.731 112.785 114.554 -0.064 0.000 3.434 33 T HA 0.140 4.485 4.350 -0.008 0.000 0.249 33 T C 0.369 175.057 174.700 -0.020 0.000 1.050 33 T CA -0.283 61.796 62.100 -0.035 0.000 0.952 33 T CB -0.389 68.468 68.868 -0.018 0.000 1.046 33 T HN 0.424 nan 8.240 nan 0.000 0.590 34 E N 0.816 120.997 120.200 -0.032 0.000 2.212 34 E HA 0.687 5.033 4.350 -0.008 0.000 0.268 34 E C -0.067 176.523 176.600 -0.017 0.000 0.902 34 E CA -0.692 55.703 56.400 -0.008 0.000 0.779 34 E CB 2.145 31.837 29.700 -0.013 0.000 1.172 34 E HN 0.413 nan 8.360 nan 0.000 0.409 38 L N 4.160 125.365 121.223 -0.030 0.000 2.296 38 L HA 0.762 5.097 4.340 -0.008 0.000 0.286 38 L C -0.561 176.305 176.870 -0.006 0.000 1.023 38 L CA -0.488 54.341 54.840 -0.018 0.000 0.812 38 L CB 1.663 43.727 42.059 0.008 0.000 1.223 38 L HN 0.492 nan 8.230 nan 0.000 0.421 39 V N 4.545 124.452 119.914 -0.012 0.000 2.656 39 V HA 0.471 4.586 4.120 -0.008 0.000 0.307 39 V C 0.003 176.177 176.094 0.134 0.000 1.051 39 V CA -1.057 61.250 62.300 0.012 0.000 0.893 39 V CB 1.925 33.627 31.823 -0.202 0.000 0.999 39 V HN 0.888 nan 8.190 nan 0.000 0.426 40 N N 3.233 122.035 118.700 0.171 0.000 2.364 40 N HA 0.352 5.088 4.740 -0.008 0.000 0.264 40 N C 1.231 176.909 175.510 0.280 0.000 1.263 40 N CA -0.048 53.135 53.050 0.222 0.000 0.959 40 N CB 1.630 40.233 38.487 0.192 0.000 1.204 40 N HN 0.617 nan 8.380 nan 0.000 0.550 41 A N 0.778 123.780 122.820 0.303 0.000 1.948 41 A HA -0.223 4.092 4.320 -0.008 0.000 0.220 41 A C 1.710 179.399 177.584 0.175 0.000 1.177 41 A CA 1.303 53.518 52.037 0.296 0.000 0.636 41 A CB -0.751 18.407 19.000 0.264 0.000 0.815 41 A HN 0.785 nan 8.150 nan 0.000 0.449 42 N N -0.771 118.065 118.700 0.227 0.000 2.521 42 N HA 0.056 4.791 4.740 -0.008 0.000 0.188 42 N C 1.144 176.842 175.510 0.313 0.000 1.146 42 N CA 1.071 54.296 53.050 0.292 0.000 0.893 42 N CB 0.130 38.839 38.487 0.370 0.000 0.975 42 N HN 0.715 nan 8.380 nan 0.000 0.451 43 G N 0.330 109.246 108.800 0.193 0.000 2.141 43 G HA2 -0.257 3.698 3.960 -0.008 0.000 0.242 43 G HA3 -0.257 3.698 3.960 -0.008 0.000 0.242 43 G C -0.234 174.672 174.900 0.009 0.000 0.982 43 G CA -0.332 44.833 45.100 0.108 0.000 0.662 43 G HN 0.230 nan 8.290 nan 0.000 0.527 44 F N 0.613 120.656 119.950 0.155 0.000 2.404 44 F HA 0.609 5.131 4.527 -0.008 0.000 0.339 44 F C 1.258 177.129 175.800 0.118 0.000 1.105 44 F CA -1.225 56.866 58.000 0.151 0.000 1.087 44 F CB 1.006 40.073 39.000 0.112 0.000 1.143 44 F HN -0.027 nan 8.300 nan 0.000 0.491 45 I N 3.949 124.670 120.570 0.253 0.000 2.587 45 I HA 0.047 4.212 4.170 -0.008 0.000 0.284 45 I C 1.330 177.540 176.117 0.155 0.000 1.134 45 I CA 0.388 61.786 61.300 0.163 0.000 1.410 45 I CB 0.772 38.858 38.000 0.144 0.000 1.392 45 I HN 0.731 nan 8.210 nan 0.000 0.545 46 R N 3.660 124.225 120.500 0.109 0.000 2.175 46 R HA 0.132 4.467 4.340 -0.008 0.000 0.202 46 R C 0.493 176.832 176.300 0.064 0.000 1.018 46 R CA 0.351 56.505 56.100 0.092 0.000 1.029 46 R CB 0.554 30.904 30.300 0.082 0.000 0.959 46 R HN 0.696 nan 8.270 nan 0.000 0.480 47 S N -1.207 114.521 115.700 0.047 0.000 2.570 47 S HA 0.622 5.087 4.470 -0.008 0.000 0.270 47 S C -1.346 173.262 174.600 0.013 0.000 1.149 47 S CA -0.506 57.713 58.200 0.031 0.000 0.837 47 S CB 1.379 64.597 63.200 0.030 0.000 1.124 47 S HN 0.388 nan 8.310 nan 0.000 0.465 48 C N 1.699 120.999 119.300 0.001 0.000 3.284 48 C HA 0.875 5.330 4.460 -0.008 0.000 0.348 48 C C -1.129 173.843 174.990 -0.029 0.000 1.448 48 C CA -0.886 58.120 59.018 -0.019 0.000 1.223 48 C CB 0.437 28.161 27.740 -0.026 0.000 1.588 48 C HN 1.061 nan 8.230 nan 0.000 0.451 49 N N -0.484 118.190 118.700 -0.043 0.000 2.577 49 N HA 0.475 5.210 4.740 -0.008 0.000 0.285 49 N C 0.305 175.784 175.510 -0.050 0.000 1.309 49 N CA -0.634 52.385 53.050 -0.053 0.000 0.798 49 N CB 0.633 39.080 38.487 -0.067 0.000 1.463 49 N HN 0.798 nan 8.380 nan 0.000 0.518 50 Q N -0.312 119.456 119.800 -0.053 0.000 2.181 50 Q HA 0.031 4.366 4.340 -0.008 0.000 0.205 50 Q C 1.423 177.399 176.000 -0.039 0.000 0.980 50 Q CA 1.650 57.427 55.803 -0.043 0.000 0.862 50 Q CB -0.061 28.650 28.738 -0.045 0.000 0.905 50 Q HN 0.486 nan 8.270 nan 0.000 0.429 51 R N -0.369 120.106 120.500 -0.043 0.000 2.081 51 R HA -0.068 4.267 4.340 -0.008 0.000 0.235 51 R C 2.392 178.667 176.300 -0.042 0.000 1.131 51 R CA 1.525 57.604 56.100 -0.036 0.000 0.960 51 R CB -0.927 29.354 30.300 -0.031 0.000 0.856 51 R HN 0.515 nan 8.270 nan 0.000 0.436 52 S N 0.348 116.015 115.700 -0.054 0.000 2.402 52 S HA -0.034 4.432 4.470 -0.008 0.000 0.229 52 S C 2.198 176.743 174.600 -0.091 0.000 1.021 52 S CA 0.971 59.124 58.200 -0.078 0.000 0.974 52 S CB -0.159 62.987 63.200 -0.089 0.000 0.800 52 S HN 0.309 nan 8.310 nan 0.000 0.484 53 A N 2.029 124.812 122.820 -0.062 0.000 1.902 53 A HA -0.085 4.230 4.320 -0.008 0.000 0.217 53 A C 2.170 179.736 177.584 -0.029 0.000 1.181 53 A CA 1.531 53.541 52.037 -0.044 0.000 0.623 53 A CB -0.686 18.300 19.000 -0.023 0.000 0.818 53 A HN 0.679 nan 8.150 nan 0.000 0.443 54 E N -0.782 119.402 120.200 -0.026 0.000 2.072 54 E HA -0.140 4.205 4.350 -0.008 0.000 0.190 54 E C 1.969 178.560 176.600 -0.015 0.000 0.982 54 E CA 1.063 57.455 56.400 -0.014 0.000 0.803 54 E CB -0.260 29.431 29.700 -0.014 0.000 0.755 54 E HN 0.477 nan 8.360 nan 0.000 0.453 55 L N 0.772 121.977 121.223 -0.030 0.000 1.994 55 L HA -0.160 4.175 4.340 -0.008 0.000 0.208 55 L C 1.842 178.696 176.870 -0.026 0.000 1.071 55 L CA 1.620 56.443 54.840 -0.028 0.000 0.745 55 L CB -0.272 41.764 42.059 -0.038 0.000 0.892 55 L HN 0.088 nan 8.230 nan 0.000 0.431 56 L N 0.132 121.306 121.223 -0.081 0.000 2.610 56 L HA 0.046 4.381 4.340 -0.008 0.000 0.232 56 L C 0.482 177.398 176.870 0.076 0.000 1.149 56 L CA 0.749 55.529 54.840 -0.100 0.000 0.872 56 L CB -1.323 40.425 42.059 -0.519 0.000 0.992 56 L HN 0.437 nan 8.230 nan 0.000 0.447 57 D N -0.594 119.834 120.400 0.047 0.000 2.697 57 D HA -0.256 4.379 4.640 -0.008 0.000 0.238 57 D C -0.597 175.763 176.300 0.099 0.000 1.152 57 D CA 0.613 54.655 54.000 0.070 0.000 0.666 57 D CB -1.204 39.646 40.800 0.083 0.000 1.037 57 D HN 0.313 nan 8.370 nan 0.000 0.423 58 C N 1.559 120.905 119.300 0.076 0.000 3.046 58 C HA 0.587 5.042 4.460 -0.008 0.000 0.388 58 C C -2.522 172.499 174.990 0.052 0.000 1.041 58 C CA -1.209 57.866 59.018 0.095 0.000 1.241 58 C CB 1.761 29.614 27.740 0.188 0.000 1.638 58 C HN 0.287 nan 8.230 nan 0.000 0.539 59 P HA 0.111 nan 4.420 nan 0.000 0.269 59 P C 0.332 177.651 177.300 0.032 0.000 1.209 59 P CA 0.631 63.749 63.100 0.030 0.000 0.776 59 P CB 0.712 32.430 31.700 0.030 0.000 0.876 60 Q N 1.017 120.827 119.800 0.016 0.000 2.152 60 Q HA -0.135 4.201 4.340 -0.008 0.000 0.206 60 Q C 1.914 177.932 176.000 0.031 0.000 0.985 60 Q CA 1.355 57.167 55.803 0.015 0.000 0.863 60 Q CB -0.528 28.211 28.738 0.002 0.000 0.904 60 Q HN 0.312 nan 8.270 nan 0.000 0.422 61 V N 0.004 119.936 119.914 0.030 0.000 2.490 61 V HA -0.226 3.889 4.120 -0.008 0.000 0.250 61 V C 1.665 177.790 176.094 0.051 0.000 1.061 61 V CA 2.115 64.436 62.300 0.036 0.000 1.064 61 V CB -0.037 31.803 31.823 0.028 0.000 0.670 61 V HN 0.279 nan 8.190 nan 0.000 0.461 62 S N -0.766 114.970 115.700 0.060 0.000 2.524 62 S HA 0.114 4.580 4.470 -0.008 0.000 0.216 62 S C 1.414 176.083 174.600 0.115 0.000 0.987 62 S CA 0.468 58.717 58.200 0.080 0.000 0.909 62 S CB 0.446 63.692 63.200 0.077 0.000 0.781 62 S HN 0.455 nan 8.310 nan 0.000 0.521 63 L N 2.392 123.678 121.223 0.106 0.000 2.095 63 L HA 0.172 4.507 4.340 -0.008 0.000 0.204 63 L C 0.623 177.575 176.870 0.136 0.000 1.080 63 L CA 1.235 56.153 54.840 0.130 0.000 0.759 63 L CB -0.594 41.498 42.059 0.055 0.000 0.914 63 L HN 0.124 nan 8.230 nan 0.000 0.439 64 K N -0.422 120.039 120.400 0.102 0.000 2.401 64 K HA 0.453 4.768 4.320 -0.008 0.000 0.278 64 K C 0.898 177.585 176.600 0.145 0.000 1.018 64 K CA 0.588 56.942 56.287 0.112 0.000 0.981 64 K CB 0.108 32.655 32.500 0.079 0.000 0.933 64 K HN 0.278 nan 8.250 nan 0.000 0.477 65 G N 0.675 109.590 108.800 0.193 0.000 2.234 65 G HA2 -0.295 3.661 3.960 -0.008 0.000 0.235 65 G HA3 -0.295 3.661 3.960 -0.008 0.000 0.235 65 G C -0.090 175.041 174.900 0.386 0.000 0.997 65 G CA 0.175 45.415 45.100 0.233 0.000 0.623 65 G HN 0.695 nan 8.290 nan 0.000 0.514 66 Q N 0.805 120.794 119.800 0.316 0.000 2.354 66 Q HA 0.394 4.729 4.340 -0.008 0.000 0.244 66 Q C -0.546 175.562 176.000 0.180 0.000 0.969 66 Q CA -0.453 55.526 55.803 0.294 0.000 0.885 66 Q CB 0.782 29.689 28.738 0.280 0.000 1.241 66 Q HN 0.272 nan 8.270 nan 0.000 0.461 67 D N 2.051 122.390 120.400 -0.102 0.000 2.343 67 D HA -0.052 4.583 4.640 -0.008 0.000 0.255 67 D C 0.694 176.953 176.300 -0.068 0.000 1.187 67 D CA -0.202 53.471 54.000 -0.544 0.000 0.875 67 D CB 0.515 40.936 40.800 -0.633 0.000 1.136 67 D HN 0.670 nan 8.370 nan 0.000 0.469 68 W N 5.285 126.498 121.300 -0.144 0.000 2.421 68 W HA -0.089 4.567 4.660 -0.006 0.000 0.270 68 W C 1.137 177.707 176.519 0.085 0.000 1.233 68 W CA -0.072 57.310 57.345 0.061 0.000 1.226 68 W CB -0.696 28.741 29.460 -0.038 0.000 1.121 68 W HN 0.417 nan 8.180 nan 0.000 0.579 69 R N 1.260 121.334 120.500 -0.711 0.000 2.249 69 R HA -0.131 4.204 4.340 -0.008 0.000 0.230 69 R C 1.884 177.951 176.300 -0.388 0.000 1.121 69 R CA 1.766 57.425 56.100 -0.735 0.000 0.997 69 R CB -0.575 29.423 30.300 -0.504 0.000 0.867 69 R HN 0.390 nan 8.270 nan 0.000 0.465 70 N N -0.950 117.573 118.700 -0.294 0.000 2.364 70 N HA -0.152 4.583 4.740 -0.008 0.000 0.183 70 N C 0.376 175.581 175.510 -0.507 0.000 1.022 70 N CA 0.806 53.614 53.050 -0.403 0.000 0.883 70 N CB -0.015 38.157 38.487 -0.525 0.000 0.965 70 N HN 0.188 nan 8.380 nan 0.000 0.438 71 F N 0.318 120.179 119.950 -0.148 0.000 2.727 71 F HA 0.227 4.749 4.527 -0.007 0.000 0.302 71 F C 0.159 175.896 175.800 -0.105 0.000 1.097 71 F CA -0.258 57.689 58.000 -0.088 0.000 1.330 71 F CB 0.228 39.215 39.000 -0.022 0.000 1.084 71 F HN -0.116 nan 8.300 nan 0.000 0.578 72 L N -0.601 120.577 121.223 -0.075 0.000 2.375 72 L HA 0.363 4.698 4.340 -0.008 0.000 0.268 72 L C 0.786 177.608 176.870 -0.080 0.000 1.058 72 L CA -0.382 54.420 54.840 -0.063 0.000 0.803 72 L CB 1.055 43.013 42.059 -0.169 0.000 1.212 72 L HN -0.207 nan 8.230 nan 0.000 0.451 73 T N -0.444 114.058 114.554 -0.088 0.000 2.813 73 T HA 0.072 4.417 4.350 -0.008 0.000 0.297 73 T C 1.214 175.818 174.700 -0.160 0.000 1.036 73 T CA -0.136 61.862 62.100 -0.171 0.000 1.044 73 T CB 0.453 69.121 68.868 -0.334 0.000 0.993 73 T HN 0.680 nan 8.240 nan 0.000 0.535 74 E N 0.954 121.056 120.200 -0.163 0.000 2.118 74 E HA -0.203 4.143 4.350 -0.008 0.000 0.195 74 E C 1.867 178.368 176.600 -0.164 0.000 0.992 74 E CA 1.219 57.515 56.400 -0.174 0.000 0.804 74 E CB -0.125 29.448 29.700 -0.213 0.000 0.741 74 E HN 0.611 nan 8.360 nan 0.000 0.458 75 H N 0.337 119.324 119.070 -0.139 0.000 2.270 75 H HA -0.073 4.478 4.556 -0.008 0.000 0.299 75 H C 2.008 177.355 175.328 0.032 0.000 1.077 75 H CA 1.522 57.527 56.048 -0.072 0.000 1.294 75 H CB -0.388 29.321 29.762 -0.088 0.000 1.371 75 H HN 0.447 nan 8.280 nan 0.000 0.491 76 H N 0.289 119.434 119.070 0.125 0.000 2.489 76 H HA -0.079 4.472 4.556 -0.008 0.000 0.293 76 H C 2.301 177.675 175.328 0.075 0.000 1.066 76 H CA 0.222 56.326 56.048 0.093 0.000 1.305 76 H CB 0.298 30.151 29.762 0.151 0.000 1.386 76 H HN 0.420 nan 8.280 nan 0.000 0.551 77 Q N 0.668 120.526 119.800 0.096 0.000 2.020 77 Q HA -0.134 4.201 4.340 -0.008 0.000 0.202 77 Q C 2.714 178.726 176.000 0.020 0.000 0.982 77 Q CA 1.183 56.987 55.803 0.001 0.000 0.838 77 Q CB -0.084 28.605 28.738 -0.082 0.000 0.899 77 Q HN 0.509 nan 8.270 nan 0.000 0.423 78 A N 0.913 123.735 122.820 0.003 0.000 2.019 78 A HA -0.216 4.099 4.320 -0.008 0.000 0.219 78 A C 1.942 179.510 177.584 -0.027 0.000 1.164 78 A CA 1.567 53.600 52.037 -0.006 0.000 0.644 78 A CB -0.451 18.546 19.000 -0.006 0.000 0.805 78 A HN 0.196 nan 8.150 nan 0.000 0.449 79 R N -1.046 119.412 120.500 -0.071 0.000 2.159 79 R HA -0.138 4.197 4.340 -0.008 0.000 0.237 79 R C -0.108 175.930 176.300 -0.437 0.000 1.131 79 R CA 1.493 57.422 56.100 -0.285 0.000 0.982 79 R CB -0.532 29.513 30.300 -0.425 0.000 0.868 79 R HN 0.577 nan 8.270 nan 0.000 0.453 80 Y N 0.247 120.589 120.300 0.071 0.000 2.617 80 Y HA 0.186 4.731 4.550 -0.008 0.000 0.328 80 Y C 0.424 176.343 175.900 0.033 0.000 0.946 80 Y CA -0.606 57.547 58.100 0.088 0.000 1.241 80 Y CB 0.267 38.863 38.460 0.227 0.000 1.226 80 Y HN 0.241 nan 8.280 nan 0.000 0.582 81 D N -0.164 120.292 120.400 0.093 0.000 2.133 81 D HA -0.237 4.398 4.640 -0.008 0.000 0.192 81 D C 0.537 176.872 176.300 0.059 0.000 1.001 81 D CA 1.590 55.622 54.000 0.054 0.000 0.844 81 D CB 0.058 40.874 40.800 0.028 0.000 0.944 81 D HN 0.246 nan 8.370 nan 0.000 0.447 82 N N -1.163 117.564 118.700 0.045 0.000 2.500 82 N HA 0.153 4.888 4.740 -0.008 0.000 0.291 82 N C 0.124 175.593 175.510 -0.069 0.000 1.092 82 N CA -0.545 52.510 53.050 0.009 0.000 0.890 82 N CB 1.449 39.944 38.487 0.014 0.000 1.466 82 N HN 0.050 nan 8.380 nan 0.000 0.507 83 L N 1.958 123.070 121.223 -0.185 0.000 2.191 83 L HA -0.072 4.263 4.340 -0.008 0.000 0.212 83 L C 1.258 177.904 176.870 -0.373 0.000 1.103 83 L CA 0.707 55.228 54.840 -0.532 0.000 0.769 83 L CB -0.186 41.139 42.059 -1.224 0.000 0.908 83 L HN 0.589 nan 8.230 nan 0.000 0.438 84 L N -1.487 119.660 121.223 -0.126 0.000 2.554 84 L HA 0.087 4.422 4.340 -0.008 0.000 0.226 84 L C 0.898 177.743 176.870 -0.041 0.000 1.137 84 L CA 0.810 55.642 54.840 -0.013 0.000 0.863 84 L CB -0.383 41.713 42.059 0.062 0.000 0.985 84 L HN 0.070 nan 8.230 nan 0.000 0.451 85 S N -0.707 114.963 115.700 -0.049 0.000 2.746 85 S HA 0.303 4.768 4.470 -0.008 0.000 0.273 85 S C -0.185 174.424 174.600 0.015 0.000 1.172 85 S CA -0.565 57.633 58.200 -0.004 0.000 1.116 85 S CB 0.391 63.602 63.200 0.019 0.000 1.057 85 S HN 0.210 nan 8.310 nan 0.000 0.483 86 H N 3.157 122.231 119.070 0.008 0.000 2.913 86 H HA 0.040 4.591 4.556 -0.008 0.000 0.365 86 H C 0.584 175.913 175.328 0.000 0.000 1.155 86 H CA 1.032 57.090 56.048 0.015 0.000 1.417 86 H CB 0.567 30.343 29.762 0.023 0.000 1.386 86 H HN 0.778 nan 8.280 nan 0.000 0.614 96 Q N 1.415 121.264 119.800 0.082 0.000 2.306 96 Q HA 0.467 4.802 4.340 -0.008 0.000 0.265 96 Q C -2.700 173.310 176.000 0.015 0.000 1.022 96 Q CA -2.300 53.540 55.803 0.062 0.000 0.853 96 Q CB 2.723 31.523 28.738 0.103 0.000 1.327 96 Q HN 0.082 nan 8.270 nan 0.000 0.449 97 P HA -0.060 nan 4.420 nan 0.000 0.268 97 P C -0.102 177.069 177.300 -0.215 0.000 1.204 97 P CA -0.005 62.924 63.100 -0.285 0.000 0.768 97 P CB 0.516 31.681 31.700 -0.892 0.000 0.842 98 V N 1.742 121.448 119.914 -0.347 0.000 2.843 98 V HA 0.286 4.402 4.120 -0.008 0.000 0.305 98 V C -0.032 176.100 176.094 0.063 0.000 1.065 98 V CA 0.116 62.083 62.300 -0.555 0.000 1.116 98 V CB -0.240 31.269 31.823 -0.522 0.000 0.968 98 V HN 0.830 nan 8.190 nan 0.000 0.487 99 Q N 2.813 122.767 119.800 0.257 0.000 2.599 99 Q HA 0.611 4.946 4.340 -0.008 0.000 0.248 99 Q C -1.311 174.848 176.000 0.265 0.000 0.964 99 Q CA -0.812 55.101 55.803 0.185 0.000 1.011 99 Q CB 1.278 30.135 28.738 0.199 0.000 1.592 99 Q HN 1.375 nan 8.270 nan 0.000 0.443 100 H N -1.033 118.152 119.070 0.192 0.000 3.060 100 H HA 0.656 5.208 4.556 -0.008 0.000 0.330 100 H C -3.278 172.115 175.328 0.108 0.000 1.305 100 H CA -1.640 54.499 56.048 0.152 0.000 1.209 100 H CB 1.147 31.015 29.762 0.177 0.000 1.913 100 H HN 0.490 nan 8.280 nan 0.000 0.534 101 P HA 0.242 nan 4.420 nan 0.000 0.273 101 P C -0.027 177.437 177.300 0.273 0.000 1.250 101 P CA -0.142 63.069 63.100 0.186 0.000 0.793 101 P CB 0.428 32.200 31.700 0.120 0.000 1.011 102 A N 1.518 124.438 122.820 0.167 0.000 2.609 102 A HA 0.110 4.426 4.320 -0.008 0.000 0.232 102 A C 0.517 178.195 177.584 0.157 0.000 1.041 102 A CA 0.729 52.865 52.037 0.166 0.000 0.753 102 A CB -0.772 18.288 19.000 0.100 0.000 0.966 102 A HN 0.681 nan 8.150 nan 0.000 0.510 103 Q N 1.351 121.244 119.800 0.155 0.000 2.386 103 Q HA 0.391 4.726 4.340 -0.008 0.000 0.274 103 Q C -1.260 174.779 176.000 0.064 0.000 1.011 103 Q CA -0.767 55.074 55.803 0.064 0.000 0.867 103 Q CB 0.908 29.617 28.738 -0.048 0.000 1.409 103 Q HN 0.706 nan 8.270 nan 0.000 0.395 104 E N 1.879 122.099 120.200 0.034 0.000 2.694 104 E HA 0.092 4.438 4.350 -0.008 0.000 0.250 104 E C -0.735 175.872 176.600 0.012 0.000 0.963 104 E CA 0.899 57.322 56.400 0.038 0.000 0.949 104 E CB 0.499 30.216 29.700 0.029 0.000 0.911 104 E HN 0.501 nan 8.360 nan 0.000 0.500 105 T N 2.286 116.879 114.554 0.064 0.000 2.916 105 T HA 0.289 4.634 4.350 -0.008 0.000 0.305 105 T C -0.519 174.299 174.700 0.197 0.000 1.119 105 T CA -0.795 61.353 62.100 0.080 0.000 1.008 105 T CB 1.899 70.833 68.868 0.111 0.000 1.129 105 T HN 0.228 nan 8.240 nan 0.000 0.480 106 T N 3.144 117.907 114.554 0.348 0.000 2.794 106 T HA 0.604 4.949 4.350 -0.008 0.000 0.280 106 T C -0.625 174.192 174.700 0.195 0.000 0.987 106 T CA -0.621 61.611 62.100 0.221 0.000 0.993 106 T CB 0.609 69.574 68.868 0.161 0.000 0.939 106 T HN 0.132 nan 8.240 nan 0.000 0.449 107 L N 3.720 125.026 121.223 0.140 0.000 2.344 107 L HA 0.587 4.922 4.340 -0.008 0.000 0.272 107 L C -0.312 176.624 176.870 0.110 0.000 1.035 107 L CA -0.769 54.156 54.840 0.141 0.000 0.807 107 L CB 1.214 43.359 42.059 0.143 0.000 1.237 107 L HN 0.532 nan 8.230 nan 0.000 0.442 108 I N 1.337 121.977 120.570 0.117 0.000 2.447 108 I HA 0.302 4.467 4.170 -0.008 0.000 0.287 108 I C -0.319 175.857 176.117 0.097 0.000 1.023 108 I CA -0.339 60.999 61.300 0.063 0.000 1.083 108 I CB 1.475 39.466 38.000 -0.014 0.000 1.245 108 I HN 0.491 nan 8.210 nan 0.000 0.434 109 C N 3.668 123.028 119.300 0.099 0.000 2.443 109 C HA 0.462 4.917 4.460 -0.008 0.000 0.369 109 C C 2.094 177.086 174.990 0.004 0.000 1.241 109 C CA -0.307 58.786 59.018 0.125 0.000 2.413 109 C CB 1.248 29.062 27.740 0.123 0.000 2.451 109 C HN 0.955 nan 8.230 nan 0.000 0.595 110 A N 1.482 124.291 122.820 -0.017 0.000 2.032 110 A HA -0.150 4.165 4.320 -0.008 0.000 0.221 110 A C 2.154 179.721 177.584 -0.027 0.000 1.165 110 A CA 2.351 54.351 52.037 -0.063 0.000 0.645 110 A CB -0.730 18.244 19.000 -0.043 0.000 0.807 110 A HN 1.080 nan 8.150 nan 0.000 0.453 111 S N -2.214 113.488 115.700 0.003 0.000 2.561 111 S HA 0.345 4.810 4.470 -0.008 0.000 0.225 111 S C 1.500 176.098 174.600 -0.003 0.000 0.977 111 S CA 1.110 59.312 58.200 0.003 0.000 0.926 111 S CB -0.285 62.925 63.200 0.016 0.000 0.769 111 S HN 1.919 nan 8.310 nan 0.000 0.533 112 G N 0.820 109.616 108.800 -0.008 0.000 2.175 112 G HA2 -0.243 3.712 3.960 -0.008 0.000 0.244 112 G HA3 -0.243 3.712 3.960 -0.008 0.000 0.244 112 G C 0.077 174.978 174.900 0.002 0.000 0.982 112 G CA 0.108 45.201 45.100 -0.012 0.000 0.641 112 G HN 0.534 nan 8.290 nan 0.000 0.527 113 K N 1.488 121.897 120.400 0.015 0.000 2.416 113 K HA 0.594 4.909 4.320 -0.008 0.000 0.283 113 K C 0.360 176.979 176.600 0.031 0.000 1.037 113 K CA 0.626 56.926 56.287 0.022 0.000 0.995 113 K CB 0.613 33.130 32.500 0.028 0.000 0.938 113 K HN 0.765 nan 8.250 nan 0.000 0.475 114 A N 5.501 128.336 122.820 0.025 0.000 2.276 114 A HA 0.431 4.746 4.320 -0.008 0.000 0.316 114 A C -0.656 176.950 177.584 0.037 0.000 1.229 114 A CA -0.650 51.407 52.037 0.033 0.000 0.851 114 A CB 0.497 19.510 19.000 0.022 0.000 1.165 114 A HN 0.681 nan 8.150 nan 0.000 0.513 115 K N 2.294 122.724 120.400 0.049 0.000 2.292 115 K HA 0.381 4.696 4.320 -0.008 0.000 0.257 115 K C -1.536 175.095 176.600 0.052 0.000 0.940 115 K CA -0.866 55.446 56.287 0.041 0.000 0.811 115 K CB 1.903 34.424 32.500 0.035 0.000 1.120 115 K HN 0.603 nan 8.250 nan 0.000 0.428 116 D N 2.415 122.840 120.400 0.041 0.000 2.264 116 D HA 0.250 4.885 4.640 -0.008 0.000 0.250 116 D C -0.200 176.123 176.300 0.039 0.000 1.113 116 D CA -0.131 53.901 54.000 0.053 0.000 0.871 116 D CB 1.404 42.230 40.800 0.043 0.000 1.167 116 D HN 0.316 nan 8.370 nan 0.000 0.447 117 V N -0.076 119.875 119.914 0.062 0.000 3.105 117 V HA 0.660 4.775 4.120 -0.008 0.000 0.311 117 V C -0.781 175.365 176.094 0.087 0.000 1.287 117 V CA -1.028 61.303 62.300 0.052 0.000 1.066 117 V CB 2.060 33.919 31.823 0.059 0.000 1.105 117 V HN 0.282 nan 8.190 nan 0.000 0.462 118 E N 0.591 120.860 120.200 0.115 0.000 2.155 118 E HA 0.645 4.990 4.350 -0.008 0.000 0.264 118 E C -1.383 175.310 176.600 0.154 0.000 0.886 118 E CA -0.461 56.026 56.400 0.144 0.000 0.752 118 E CB 1.651 31.464 29.700 0.188 0.000 1.133 118 E HN 0.832 nan 8.360 nan 0.000 0.414 119 L N 3.881 125.204 121.223 0.167 0.000 2.317 119 L HA 0.660 4.995 4.340 -0.008 0.000 0.281 119 L C -0.922 176.079 176.870 0.218 0.000 1.024 119 L CA -0.153 54.794 54.840 0.180 0.000 0.810 119 L CB 1.589 43.779 42.059 0.219 0.000 1.240 119 L HN 0.556 nan 8.230 nan 0.000 0.427 120 S N 4.821 120.579 115.700 0.096 0.000 2.568 120 S HA 0.816 5.282 4.470 -0.008 0.000 0.293 120 S C -0.674 173.826 174.600 -0.166 0.000 1.089 120 S CA -0.759 57.450 58.200 0.015 0.000 0.945 120 S CB 1.425 64.648 63.200 0.039 0.000 1.077 120 S HN 0.558 nan 8.310 nan 0.000 0.485 121 I N 1.741 122.098 120.570 -0.354 0.000 2.498 121 I HA 0.449 4.614 4.170 -0.008 0.000 0.290 121 I C -0.522 175.522 176.117 -0.121 0.000 1.032 121 I CA -0.455 60.675 61.300 -0.284 0.000 1.073 121 I CB 2.448 40.209 38.000 -0.398 0.000 1.251 121 I HN 0.639 nan 8.210 nan 0.000 0.426 122 S N 4.343 120.016 115.700 -0.046 0.000 2.503 122 S HA 0.500 4.965 4.470 -0.008 0.000 0.301 122 S C -1.298 173.303 174.600 0.002 0.000 1.087 122 S CA -0.469 57.726 58.200 -0.008 0.000 1.042 122 S CB 1.673 64.849 63.200 -0.040 0.000 1.043 122 S HN 0.434 nan 8.310 nan 0.000 0.489 123 Y N 2.919 123.111 120.300 -0.181 0.000 2.331 123 Y HA 0.636 5.183 4.550 -0.006 0.000 0.338 123 Y C -1.118 174.577 175.900 -0.342 0.000 0.992 123 Y CA -1.310 56.546 58.100 -0.407 0.000 1.121 123 Y CB 0.450 38.759 38.460 -0.251 0.000 1.184 123 Y HN 0.564 nan 8.280 nan 0.000 0.469 124 I N 9.868 129.956 120.570 -0.803 0.000 2.437 124 I HA 0.307 4.472 4.170 -0.008 0.000 0.279 124 I C -2.222 173.344 176.117 -0.918 0.000 1.028 124 I CA -2.057 58.815 61.300 -0.713 0.000 1.142 124 I CB 1.372 39.136 38.000 -0.394 0.000 1.266 124 I HN 0.495 nan 8.210 nan 0.000 0.461 125 P HA 0.399 nan 4.420 nan 0.000 0.272 125 P C 0.007 177.081 177.300 -0.377 0.000 1.230 125 P CA 0.271 62.934 63.100 -0.728 0.000 0.788 125 P CB 1.453 32.823 31.700 -0.549 0.000 0.949 126 G N -0.352 108.300 108.800 -0.247 0.000 2.337 126 G HA2 0.021 3.976 3.960 -0.008 0.000 0.298 126 G HA3 0.021 3.976 3.960 -0.008 0.000 0.298 126 G C -0.006 174.792 174.900 -0.170 0.000 1.335 126 G CA -0.550 44.401 45.100 -0.249 0.000 0.875 126 G HN 0.520 nan 8.290 nan 0.000 0.579 127 H N -0.123 118.923 119.070 -0.040 0.000 2.456 127 H HA 0.069 4.620 4.556 -0.009 0.000 0.296 127 H C 0.736 176.069 175.328 0.009 0.000 1.079 127 H CA 1.670 57.712 56.048 -0.010 0.000 1.322 127 H CB 0.420 30.172 29.762 -0.016 0.000 1.388 127 H HN 0.362 nan 8.280 nan 0.000 0.538 128 E N 1.870 122.125 120.200 0.092 0.000 2.916 128 E HA 0.146 4.491 4.350 -0.008 0.000 0.217 128 E C -2.150 174.468 176.600 0.030 0.000 1.100 128 E CA -1.642 54.803 56.400 0.074 0.000 0.891 128 E CB 1.213 30.952 29.700 0.065 0.000 1.311 128 E HN 0.358 nan 8.360 nan 0.000 0.421 137 D N 4.299 124.522 120.400 -0.295 0.000 2.425 137 D HA 0.195 4.830 4.640 -0.008 0.000 0.247 137 D C 0.019 176.114 176.300 -0.341 0.000 1.147 137 D CA 0.195 54.052 54.000 -0.237 0.000 0.879 137 D CB 0.707 41.419 40.800 -0.146 0.000 1.179 137 D HN 0.497 nan 8.370 nan 0.000 0.456 138 L N 0.000 121.125 121.223 -0.163 0.000 2.949 138 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 138 L CA 0.000 54.776 54.840 -0.107 0.000 0.813 138 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502