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 2wg6_1_K DATA FIRST_RESID 34 DATA SEQUENCE MKQLEDKVEE LLSKNYHLEN EVARLRSAPL LVGVVSDILE DGRVVVKSST DATA SEQUENCE GPKFVVNTSQ YINEEELKPG ARVALNQQTL AIVNVLP 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 34 M HA 0.000 nan 4.480 nan 0.000 0.227 34 M C 0.000 176.300 176.300 0.000 0.000 1.140 34 M CA 0.000 55.300 55.300 0.000 0.000 0.988 34 M CB 0.000 32.600 32.600 0.000 0.000 1.302 35 K N 0.060 120.461 120.400 0.000 0.000 2.244 35 K HA 0.171 4.491 4.320 0.000 0.000 0.200 35 K C 1.293 177.893 176.600 0.001 0.000 1.052 35 K CA 0.956 57.243 56.287 0.000 0.000 0.980 35 K CB 0.116 32.616 32.500 0.000 0.000 0.838 35 K HN 0.409 nan 8.250 nan 0.000 0.481 36 Q N 0.451 120.252 119.800 0.002 0.000 2.515 36 Q HA 0.177 4.517 4.340 0.000 0.000 0.212 36 Q C 1.765 177.766 176.000 0.003 0.000 0.970 36 Q CA 0.657 56.462 55.803 0.003 0.000 0.941 36 Q CB 0.005 28.745 28.738 0.003 0.000 0.998 36 Q HN 0.446 nan 8.270 nan 0.000 0.518 37 L N -0.896 120.328 121.223 0.002 0.000 2.200 37 L HA -0.026 4.314 4.340 0.000 0.000 0.200 37 L C 1.931 178.803 176.870 0.002 0.000 1.072 37 L CA 0.564 55.406 54.840 0.002 0.000 0.787 37 L CB -0.263 41.797 42.059 0.002 0.000 0.957 37 L HN 0.135 nan 8.230 nan 0.000 0.459 38 E N 0.517 120.717 120.200 0.001 0.000 2.160 38 E HA -0.239 4.111 4.350 0.000 0.000 0.195 38 E C 1.529 178.130 176.600 0.001 0.000 0.991 38 E CA 1.502 57.902 56.400 0.000 0.000 0.810 38 E CB 0.082 29.781 29.700 -0.001 0.000 0.742 38 E HN 0.402 nan 8.360 nan 0.000 0.466 39 D N -0.082 120.320 120.400 0.002 0.000 2.091 39 D HA -0.105 4.535 4.640 0.000 0.000 0.199 39 D C 1.760 178.064 176.300 0.007 0.000 0.980 39 D CA 0.878 54.881 54.000 0.004 0.000 0.831 39 D CB -0.081 40.721 40.800 0.004 0.000 0.987 39 D HN -0.126 nan 8.370 nan 0.000 0.460 40 K N 0.590 120.994 120.400 0.007 0.000 2.015 40 K HA -0.135 4.185 4.320 0.000 0.000 0.216 40 K C 1.953 178.559 176.600 0.009 0.000 1.052 40 K CA 0.927 57.219 56.287 0.009 0.000 0.937 40 K CB -0.801 31.704 32.500 0.007 0.000 0.719 40 K HN -0.029 nan 8.250 nan 0.000 0.446 41 V N 1.396 121.314 119.914 0.007 0.000 2.453 41 V HA -0.247 3.873 4.120 0.000 0.000 0.252 41 V C 2.328 178.425 176.094 0.006 0.000 1.068 41 V CA 1.954 64.258 62.300 0.006 0.000 1.070 41 V CB -0.498 31.326 31.823 0.003 0.000 0.664 41 V HN 0.358 nan 8.190 nan 0.000 0.461 42 E N 0.326 120.528 120.200 0.005 0.000 2.028 42 E HA -0.177 4.173 4.350 0.000 0.000 0.190 42 E C 2.311 178.917 176.600 0.010 0.000 0.984 42 E CA 1.530 57.932 56.400 0.003 0.000 0.800 42 E CB -0.232 29.468 29.700 0.000 0.000 0.758 42 E HN 0.919 nan 8.360 nan 0.000 0.448 43 E N 0.831 121.042 120.200 0.017 0.000 2.051 43 E HA -0.153 4.197 4.350 0.000 0.000 0.192 43 E C 2.453 179.076 176.600 0.038 0.000 0.991 43 E CA 0.902 57.320 56.400 0.031 0.000 0.799 43 E CB -0.689 29.029 29.700 0.030 0.000 0.748 43 E HN 0.122 nan 8.360 nan 0.000 0.449 44 L N 0.931 122.172 121.223 0.029 0.000 1.997 44 L HA -0.242 4.098 4.340 0.000 0.000 0.216 44 L C 2.839 179.729 176.870 0.033 0.000 1.074 44 L CA 1.356 56.214 54.840 0.030 0.000 0.763 44 L CB -0.645 41.427 42.059 0.021 0.000 0.890 44 L HN 0.204 nan 8.230 nan 0.000 0.434 45 L N -0.304 120.932 121.223 0.023 0.000 2.089 45 L HA -0.280 4.060 4.340 0.000 0.000 0.213 45 L C 2.819 179.709 176.870 0.032 0.000 1.079 45 L CA 1.879 56.732 54.840 0.020 0.000 0.758 45 L CB -0.484 41.576 42.059 0.001 0.000 0.891 45 L HN 0.513 nan 8.230 nan 0.000 0.433 46 S N -1.319 114.399 115.700 0.030 0.000 2.427 46 S HA -0.086 4.384 4.470 0.000 0.000 0.224 46 S C 1.916 176.575 174.600 0.098 0.000 1.047 46 S CA 0.104 58.321 58.200 0.028 0.000 0.953 46 S CB -0.020 63.191 63.200 0.019 0.000 0.824 46 S HN 0.256 nan 8.310 nan 0.000 0.502 47 K N 1.561 122.034 120.400 0.121 0.000 2.044 47 K HA -0.091 4.229 4.320 0.000 0.000 0.210 47 K C 2.018 178.682 176.600 0.108 0.000 1.049 47 K CA 1.821 58.194 56.287 0.144 0.000 0.927 47 K CB -0.350 32.204 32.500 0.091 0.000 0.713 47 K HN 0.339 nan 8.250 nan 0.000 0.443 48 N N 0.387 119.128 118.700 0.068 0.000 2.061 48 N HA -0.228 4.512 4.740 0.000 0.000 0.193 48 N C 1.618 177.146 175.510 0.030 0.000 1.030 48 N CA 1.352 54.428 53.050 0.043 0.000 0.856 48 N CB -0.706 37.802 38.487 0.035 0.000 1.023 48 N HN 0.285 nan 8.380 nan 0.000 0.424 49 Y N 0.987 121.236 120.300 -0.084 0.000 2.151 49 Y HA -0.273 4.277 4.550 -0.000 0.000 0.284 49 Y C 2.219 178.034 175.900 -0.142 0.000 1.166 49 Y CA 2.007 60.018 58.100 -0.148 0.000 1.163 49 Y CB -0.566 37.752 38.460 -0.237 0.000 0.974 49 Y HN 0.288 nan 8.280 nan 0.000 0.511 50 H N -0.627 118.439 119.070 -0.006 0.000 2.357 50 H HA -0.101 4.455 4.556 0.000 0.000 0.301 50 H C 2.229 177.485 175.328 -0.120 0.000 1.082 50 H CA 1.546 57.540 56.048 -0.090 0.000 1.342 50 H CB -0.158 29.628 29.762 0.040 0.000 1.389 50 H HN 0.311 nan 8.280 nan 0.000 0.511 51 L N 0.519 121.773 121.223 0.052 0.000 1.989 51 L HA -0.216 4.124 4.340 0.000 0.000 0.211 51 L C 2.272 179.108 176.870 -0.057 0.000 1.071 51 L CA 1.524 56.365 54.840 0.002 0.000 0.749 51 L CB -0.381 41.684 42.059 0.009 0.000 0.890 51 L HN 0.348 nan 8.230 nan 0.000 0.431 52 E N -0.165 119.976 120.200 -0.098 0.000 2.187 52 E HA -0.286 4.065 4.350 0.000 0.000 0.199 52 E C 1.852 178.353 176.600 -0.166 0.000 1.004 52 E CA 1.668 57.992 56.400 -0.127 0.000 0.813 52 E CB -0.167 29.444 29.700 -0.148 0.000 0.736 52 E HN 0.411 nan 8.360 nan 0.000 0.468 53 N N 0.175 118.730 118.700 -0.241 0.000 2.216 53 N HA -0.162 4.578 4.740 0.000 0.000 0.183 53 N C 1.667 177.114 175.510 -0.105 0.000 1.017 53 N CA 0.937 53.855 53.050 -0.219 0.000 0.861 53 N CB 0.129 38.433 38.487 -0.305 0.000 0.986 53 N HN -0.012 nan 8.380 nan 0.000 0.428 54 E N -0.130 120.028 120.200 -0.070 0.000 2.110 54 E HA -0.100 4.250 4.350 0.000 0.000 0.193 54 E C 1.717 178.292 176.600 -0.043 0.000 0.988 54 E CA 0.891 57.266 56.400 -0.042 0.000 0.804 54 E CB -0.261 29.423 29.700 -0.026 0.000 0.745 54 E HN 0.156 nan 8.360 nan 0.000 0.458 55 V N 0.652 120.537 119.914 -0.049 0.000 2.295 55 V HA -0.261 3.859 4.120 0.000 0.000 0.246 55 V C 2.359 178.426 176.094 -0.045 0.000 1.049 55 V CA 1.855 64.129 62.300 -0.042 0.000 1.024 55 V CB -0.982 30.816 31.823 -0.041 0.000 0.648 55 V HN 0.455 nan 8.190 nan 0.000 0.447 56 A N -0.050 122.735 122.820 -0.058 0.000 1.902 56 A HA -0.246 4.074 4.320 0.000 0.000 0.217 56 A C 2.351 179.907 177.584 -0.045 0.000 1.181 56 A CA 1.978 53.983 52.037 -0.053 0.000 0.623 56 A CB -0.497 18.464 19.000 -0.065 0.000 0.818 56 A HN 0.523 nan 8.150 nan 0.000 0.443 57 R N -0.550 119.923 120.500 -0.045 0.000 2.073 57 R HA -0.030 4.310 4.340 0.000 0.000 0.234 57 R C 1.943 178.224 176.300 -0.031 0.000 1.134 57 R CA 1.604 57.683 56.100 -0.036 0.000 0.952 57 R CB -0.468 29.813 30.300 -0.032 0.000 0.850 57 R HN 0.507 nan 8.270 nan 0.000 0.433 58 L N -0.091 121.114 121.223 -0.029 0.000 2.313 58 L HA -0.025 4.315 4.340 0.000 0.000 0.214 58 L C 2.225 179.080 176.870 -0.025 0.000 1.119 58 L CA 0.839 55.664 54.840 -0.025 0.000 0.809 58 L CB -0.169 41.877 42.059 -0.022 0.000 0.933 58 L HN 0.131 nan 8.230 nan 0.000 0.449 59 R N -0.056 120.427 120.500 -0.028 0.000 2.246 59 R HA 0.045 4.385 4.340 0.000 0.000 0.199 59 R C 1.049 177.332 176.300 -0.029 0.000 0.984 59 R CA 0.152 56.236 56.100 -0.027 0.000 1.015 59 R CB 0.182 30.466 30.300 -0.028 0.000 0.930 59 R HN 0.320 nan 8.270 nan 0.000 0.475 60 S N 0.774 116.454 115.700 -0.032 0.000 2.562 60 S HA 0.364 4.834 4.470 0.000 0.000 0.281 60 S C 0.275 174.854 174.600 -0.035 0.000 1.333 60 S CA -0.719 57.459 58.200 -0.036 0.000 1.052 60 S CB 1.531 64.708 63.200 -0.039 0.000 0.884 60 S HN 0.214 nan 8.310 nan 0.000 0.506 61 A N 4.062 126.858 122.820 -0.039 0.000 2.407 61 A HA 0.620 4.940 4.320 0.000 0.000 0.248 61 A C -1.389 176.172 177.584 -0.037 0.000 1.082 61 A CA -1.200 50.815 52.037 -0.037 0.000 0.785 61 A CB -0.758 18.218 19.000 -0.041 0.000 1.020 61 A HN 0.845 nan 8.150 nan 0.000 0.489 62 P HA 0.595 nan 4.420 nan 0.000 0.282 62 P C -1.058 176.222 177.300 -0.034 0.000 1.287 62 P CA -0.427 62.656 63.100 -0.030 0.000 0.792 62 P CB 0.668 32.354 31.700 -0.023 0.000 1.163 63 L N -0.050 121.155 121.223 -0.029 0.000 2.362 63 L HA 0.412 4.752 4.340 0.000 0.000 0.271 63 L C -0.289 176.568 176.870 -0.022 0.000 1.002 63 L CA -1.274 53.548 54.840 -0.029 0.000 0.818 63 L CB 1.876 43.919 42.059 -0.026 0.000 1.298 63 L HN 0.205 nan 8.230 nan 0.000 0.420 64 L N 3.128 124.336 121.223 -0.026 0.000 2.292 64 L HA 0.462 4.802 4.340 0.000 0.000 0.284 64 L C -0.333 176.534 176.870 -0.005 0.000 1.065 64 L CA -0.097 54.733 54.840 -0.017 0.000 0.806 64 L CB 1.677 43.716 42.059 -0.034 0.000 1.175 64 L HN 0.231 nan 8.230 nan 0.000 0.431 65 V N 5.082 125.000 119.914 0.007 0.000 2.546 65 V HA 0.818 4.938 4.120 0.000 0.000 0.284 65 V C 0.693 176.804 176.094 0.028 0.000 1.050 65 V CA 0.164 62.473 62.300 0.015 0.000 0.981 65 V CB 0.746 32.577 31.823 0.014 0.000 0.990 65 V HN 0.980 nan 8.190 nan 0.000 0.474 66 G N 2.985 111.804 108.800 0.032 0.000 2.727 66 G HA2 0.676 4.636 3.960 0.000 0.000 0.289 66 G HA3 0.676 4.636 3.960 0.000 0.000 0.289 66 G C -1.776 173.146 174.900 0.038 0.000 1.418 66 G CA -0.547 44.581 45.100 0.046 0.000 0.818 66 G HN 0.522 nan 8.290 nan 0.000 0.486 67 V N 0.286 120.224 119.914 0.041 0.000 2.531 67 V HA 0.410 4.530 4.120 0.000 0.000 0.301 67 V C 0.164 176.279 176.094 0.034 0.000 1.034 67 V CA -0.726 61.592 62.300 0.031 0.000 0.865 67 V CB 1.636 33.474 31.823 0.025 0.000 0.995 67 V HN 0.612 nan 8.190 nan 0.000 0.424 68 V N 3.750 123.682 119.914 0.029 0.000 2.585 68 V HA 0.112 4.232 4.120 0.000 0.000 0.296 68 V C 1.330 177.438 176.094 0.024 0.000 1.035 68 V CA 1.250 63.567 62.300 0.029 0.000 1.084 68 V CB 1.312 33.149 31.823 0.024 0.000 0.953 68 V HN 1.098 nan 8.190 nan 0.000 0.483 69 S N 2.616 118.331 115.700 0.025 0.000 2.527 69 S HA 0.122 4.592 4.470 0.000 0.000 0.225 69 S C 0.336 174.945 174.600 0.014 0.000 1.046 69 S CA 0.570 58.781 58.200 0.017 0.000 0.929 69 S CB 0.249 63.458 63.200 0.015 0.000 0.851 69 S HN 0.966 nan 8.310 nan 0.000 0.565 70 D N 0.187 120.596 120.400 0.016 0.000 2.609 70 D HA 0.294 4.934 4.640 0.000 0.000 0.239 70 D C -1.074 175.235 176.300 0.015 0.000 1.229 70 D CA -0.636 53.371 54.000 0.013 0.000 0.808 70 D CB 0.813 41.618 40.800 0.009 0.000 1.448 70 D HN 0.195 nan 8.370 nan 0.000 0.433 71 I N 0.682 121.260 120.570 0.012 0.000 2.428 71 I HA 0.361 4.531 4.170 0.000 0.000 0.296 71 I C 0.362 176.485 176.117 0.011 0.000 0.985 71 I CA -0.670 60.638 61.300 0.012 0.000 1.260 71 I CB 1.225 39.231 38.000 0.010 0.000 1.389 71 I HN 0.318 nan 8.210 nan 0.000 0.484 72 L N 4.295 125.525 121.223 0.011 0.000 2.334 72 L HA 0.288 4.628 4.340 0.000 0.000 0.275 72 L C 1.645 178.520 176.870 0.007 0.000 1.036 72 L CA -0.557 54.289 54.840 0.010 0.000 0.807 72 L CB 1.460 43.526 42.059 0.012 0.000 1.231 72 L HN 0.672 nan 8.230 nan 0.000 0.438 73 E N 0.828 121.031 120.200 0.006 0.000 2.097 73 E HA -0.297 4.053 4.350 0.000 0.000 0.196 73 E C 0.805 177.408 176.600 0.004 0.000 1.000 73 E CA 1.869 58.272 56.400 0.004 0.000 0.804 73 E CB -0.247 29.455 29.700 0.003 0.000 0.740 73 E HN 0.824 nan 8.360 nan 0.000 0.454 74 D N 0.326 120.729 120.400 0.005 0.000 2.392 74 D HA -0.030 4.610 4.640 0.000 0.000 0.228 74 D C 1.344 177.646 176.300 0.004 0.000 1.003 74 D CA 0.961 54.964 54.000 0.004 0.000 0.917 74 D CB -0.127 40.676 40.800 0.006 0.000 0.890 74 D HN 0.498 nan 8.370 nan 0.000 0.532 75 G N 0.125 108.928 108.800 0.005 0.000 2.136 75 G HA2 -0.315 3.645 3.960 0.000 0.000 0.242 75 G HA3 -0.315 3.645 3.960 0.000 0.000 0.242 75 G C 0.166 175.071 174.900 0.007 0.000 0.989 75 G CA 0.025 45.128 45.100 0.004 0.000 0.682 75 G HN 0.497 nan 8.290 nan 0.000 0.522 76 R N -0.999 119.508 120.500 0.011 0.000 2.596 76 R HA 0.694 5.034 4.340 0.000 0.000 0.267 76 R C -0.215 176.098 176.300 0.022 0.000 1.026 76 R CA -0.652 55.459 56.100 0.018 0.000 1.087 76 R CB 1.771 32.084 30.300 0.021 0.000 1.132 76 R HN 0.111 nan 8.270 nan 0.000 0.531 77 V N 1.686 121.618 119.914 0.029 0.000 2.540 77 V HA 0.267 4.387 4.120 0.000 0.000 0.302 77 V C -0.213 175.910 176.094 0.047 0.000 1.035 77 V CA -0.968 61.351 62.300 0.033 0.000 0.873 77 V CB 1.972 33.814 31.823 0.032 0.000 0.992 77 V HN 0.429 nan 8.190 nan 0.000 0.428 78 V N 5.156 125.095 119.914 0.042 0.000 2.461 78 V HA 0.401 4.522 4.120 0.000 0.000 0.275 78 V C -0.020 176.109 176.094 0.058 0.000 1.047 78 V CA -0.169 62.161 62.300 0.051 0.000 0.955 78 V CB 1.485 33.325 31.823 0.030 0.000 0.988 78 V HN 0.627 nan 8.190 nan 0.000 0.471 79 V N 4.856 124.826 119.914 0.093 0.000 2.604 79 V HA 0.432 4.553 4.120 0.000 0.000 0.305 79 V C -0.132 176.031 176.094 0.115 0.000 1.043 79 V CA -1.119 61.241 62.300 0.100 0.000 0.888 79 V CB 2.102 33.996 31.823 0.119 0.000 0.995 79 V HN 0.878 nan 8.190 nan 0.000 0.429 80 K N 3.839 124.285 120.400 0.077 0.000 2.250 80 K HA 0.401 4.721 4.320 0.000 0.000 0.280 80 K C 0.336 176.993 176.600 0.096 0.000 1.098 80 K CA -0.011 56.313 56.287 0.061 0.000 0.916 80 K CB 0.593 33.110 32.500 0.028 0.000 1.209 80 K HN 0.834 nan 8.250 nan 0.000 0.461 81 S N 2.415 118.214 115.700 0.165 0.000 2.585 81 S HA 0.031 4.501 4.470 0.000 0.000 0.273 81 S C 1.060 175.720 174.600 0.100 0.000 1.339 81 S CA -0.034 58.266 58.200 0.167 0.000 1.028 81 S CB 1.293 64.666 63.200 0.289 0.000 0.906 81 S HN 0.702 nan 8.310 nan 0.000 0.528 82 S N 0.687 116.430 115.700 0.072 0.000 2.474 82 S HA -0.135 4.335 4.470 0.000 0.000 0.235 82 S C 1.756 176.388 174.600 0.054 0.000 0.997 82 S CA 1.030 59.260 58.200 0.050 0.000 0.949 82 S CB -1.583 61.638 63.200 0.034 0.000 0.766 82 S HN 1.042 nan 8.310 nan 0.000 0.517 83 T N -2.366 112.235 114.554 0.079 0.000 3.051 83 T HA 0.403 4.753 4.350 0.000 0.000 0.269 83 T C 1.631 176.372 174.700 0.068 0.000 1.127 83 T CA 1.172 63.319 62.100 0.079 0.000 1.107 83 T CB -0.482 68.451 68.868 0.108 0.000 0.898 83 T HN 0.976 nan 8.240 nan 0.000 0.517 84 G N 1.387 110.222 108.800 0.060 0.000 2.981 84 G HA2 -0.075 3.885 3.960 0.000 0.000 0.199 84 G HA3 -0.075 3.885 3.960 0.000 0.000 0.199 84 G C -2.455 172.432 174.900 -0.021 0.000 1.586 84 G CA -0.337 44.775 45.100 0.019 0.000 1.162 84 G HN 0.641 nan 8.290 nan 0.000 0.538 85 P HA 0.487 nan 4.420 nan 0.000 0.274 85 P C -0.606 176.488 177.300 -0.343 0.000 1.256 85 P CA 0.035 62.978 63.100 -0.262 0.000 0.795 85 P CB 0.581 32.009 31.700 -0.453 0.000 1.038 86 K N 0.524 120.669 120.400 -0.424 0.000 2.164 86 K HA 0.600 4.920 4.320 0.000 0.000 0.258 86 K C -0.789 175.508 176.600 -0.505 0.000 0.951 86 K CA -0.291 55.822 56.287 -0.291 0.000 0.844 86 K CB 0.831 33.249 32.500 -0.137 0.000 1.099 86 K HN 0.316 nan 8.250 nan 0.000 0.435 87 F N 0.396 120.348 119.950 0.004 0.000 2.576 87 F HA 0.321 4.848 4.527 0.000 0.000 0.313 87 F C -0.301 175.502 175.800 0.005 0.000 1.078 87 F CA -1.118 56.885 58.000 0.005 0.000 0.921 87 F CB 1.663 40.667 39.000 0.006 0.000 1.232 87 F HN 0.043 nan 8.300 nan 0.000 0.459 88 V N 4.092 124.127 119.914 0.201 0.000 2.364 88 V HA 0.551 4.671 4.120 0.000 0.000 0.272 88 V C -0.356 175.806 176.094 0.114 0.000 1.036 88 V CA -0.539 61.831 62.300 0.117 0.000 0.880 88 V CB 1.076 32.942 31.823 0.072 0.000 0.991 88 V HN 0.610 nan 8.190 nan 0.000 0.460 89 V N 3.118 123.082 119.914 0.085 0.000 3.046 89 V HA 0.718 4.838 4.120 0.000 0.000 0.316 89 V C -0.156 175.957 176.094 0.031 0.000 1.104 89 V CA -1.085 61.245 62.300 0.050 0.000 1.006 89 V CB 2.311 34.154 31.823 0.034 0.000 1.058 89 V HN 0.632 nan 8.190 nan 0.000 0.440 90 N N 1.707 120.418 118.700 0.018 0.000 2.483 90 N HA 0.438 5.178 4.740 0.000 0.000 0.269 90 N C 0.248 175.767 175.510 0.014 0.000 1.209 90 N CA 0.307 53.365 53.050 0.013 0.000 0.969 90 N CB 1.531 40.024 38.487 0.009 0.000 1.173 90 N HN 1.098 nan 8.380 nan 0.000 0.475 91 T N -2.213 112.346 114.554 0.008 0.000 2.849 91 T HA 0.673 5.023 4.350 0.000 0.000 0.276 91 T C 0.393 175.092 174.700 -0.002 0.000 0.971 91 T CA -0.690 61.414 62.100 0.006 0.000 0.949 91 T CB 0.863 69.731 68.868 -0.001 0.000 1.093 91 T HN 0.522 nan 8.240 nan 0.000 0.545 92 S N -0.807 114.886 115.700 -0.011 0.000 2.625 92 S HA 0.274 4.744 4.470 0.000 0.000 0.271 92 S C 0.746 175.262 174.600 -0.141 0.000 1.161 92 S CA -0.448 57.714 58.200 -0.064 0.000 0.820 92 S CB 1.510 64.721 63.200 0.019 0.000 1.137 92 S HN 0.987 nan 8.310 nan 0.000 0.470 93 Q N -0.154 119.446 119.800 -0.334 0.000 2.369 93 Q HA -0.042 4.298 4.340 0.000 0.000 0.206 93 Q C 0.519 176.330 176.000 -0.316 0.000 0.963 93 Q CA 1.341 56.935 55.803 -0.348 0.000 0.894 93 Q CB -0.819 27.668 28.738 -0.420 0.000 0.965 93 Q HN 0.794 nan 8.270 nan 0.000 0.475 94 Y N 0.709 121.007 120.300 -0.003 0.000 2.616 94 Y HA 0.085 4.635 4.550 0.000 0.000 0.296 94 Y C 1.581 177.479 175.900 -0.002 0.000 1.154 94 Y CA 0.085 58.183 58.100 -0.003 0.000 1.325 94 Y CB -0.222 38.236 38.460 -0.005 0.000 1.007 94 Y HN 0.131 nan 8.280 nan 0.000 0.542 95 I N -0.514 120.104 120.570 0.080 0.000 2.756 95 I HA -0.281 3.889 4.170 0.000 0.000 0.262 95 I C 0.912 177.048 176.117 0.032 0.000 1.225 95 I CA 0.476 61.806 61.300 0.050 0.000 1.472 95 I CB -0.422 37.591 38.000 0.023 0.000 1.094 95 I HN 0.296 nan 8.210 nan 0.000 0.454 96 N N 1.318 120.028 118.700 0.017 0.000 1.194 96 N HA -0.335 4.405 4.740 0.000 0.000 0.131 96 N C 0.875 176.385 175.510 -0.000 0.000 0.688 96 N CA 2.240 55.294 53.050 0.007 0.000 0.927 96 N CB -0.810 37.693 38.487 0.026 0.000 1.224 96 N HN 0.418 nan 8.380 nan 0.000 0.529 97 E N 1.240 121.443 120.200 0.006 0.000 2.472 97 E HA 0.096 4.446 4.350 0.000 0.000 0.196 97 E C -0.180 176.423 176.600 0.005 0.000 1.033 97 E CA -0.159 56.243 56.400 0.002 0.000 0.886 97 E CB 0.228 29.929 29.700 0.003 0.000 0.944 97 E HN 0.320 nan 8.360 nan 0.000 0.492 98 E N 2.537 122.743 120.200 0.009 0.000 2.467 98 E HA -0.055 4.295 4.350 0.000 0.000 0.264 98 E C -0.007 176.598 176.600 0.008 0.000 1.020 98 E CA 0.553 56.959 56.400 0.011 0.000 0.945 98 E CB 0.507 30.216 29.700 0.016 0.000 0.942 98 E HN 0.306 nan 8.360 nan 0.000 0.449 99 E N 1.936 122.140 120.200 0.008 0.000 2.191 99 E HA 0.458 4.808 4.350 0.000 0.000 0.274 99 E C -0.540 176.066 176.600 0.009 0.000 0.948 99 E CA -0.695 55.709 56.400 0.007 0.000 0.802 99 E CB 0.971 30.674 29.700 0.005 0.000 1.137 99 E HN 0.231 nan 8.360 nan 0.000 0.397 100 L N 3.317 124.545 121.223 0.009 0.000 2.276 100 L HA 0.421 4.761 4.340 0.000 0.000 0.286 100 L C -0.047 176.829 176.870 0.010 0.000 1.061 100 L CA -0.446 54.400 54.840 0.011 0.000 0.807 100 L CB 0.460 42.526 42.059 0.012 0.000 1.177 100 L HN 0.677 nan 8.230 nan 0.000 0.429 101 K N 2.720 123.127 120.400 0.011 0.000 2.512 101 K HA 0.669 4.989 4.320 0.000 0.000 0.263 101 K C -2.951 173.656 176.600 0.011 0.000 0.966 101 K CA -2.282 54.011 56.287 0.010 0.000 0.851 101 K CB 1.302 33.807 32.500 0.008 0.000 1.395 101 K HN 0.048 nan 8.250 nan 0.000 0.440 102 P HA -0.036 nan 4.420 nan 0.000 0.264 102 P C 0.626 177.933 177.300 0.011 0.000 1.183 102 P CA 1.523 64.630 63.100 0.011 0.000 0.763 102 P CB 0.421 32.126 31.700 0.009 0.000 0.807 103 G N 1.534 110.341 108.800 0.012 0.000 2.217 103 G HA2 -0.210 3.750 3.960 0.000 0.000 0.246 103 G HA3 -0.210 3.750 3.960 0.000 0.000 0.246 103 G C 0.435 175.343 174.900 0.013 0.000 0.990 103 G CA -0.004 45.103 45.100 0.012 0.000 0.627 103 G HN 0.857 nan 8.290 nan 0.000 0.522 104 A N 0.483 123.312 122.820 0.014 0.000 2.488 104 A HA 0.617 4.938 4.320 0.000 0.000 0.249 104 A C 0.721 178.315 177.584 0.017 0.000 1.083 104 A CA 0.745 52.791 52.037 0.015 0.000 0.768 104 A CB 0.166 19.175 19.000 0.015 0.000 1.017 104 A HN 0.762 nan 8.150 nan 0.000 0.496 105 R N 1.883 122.392 120.500 0.016 0.000 2.265 105 R HA 0.477 4.817 4.340 0.000 0.000 0.314 105 R C -0.387 175.924 176.300 0.018 0.000 1.053 105 R CA -0.118 55.992 56.100 0.017 0.000 0.931 105 R CB 0.503 30.812 30.300 0.015 0.000 1.024 105 R HN 0.754 nan 8.270 nan 0.000 0.457 106 V N 0.513 120.440 119.914 0.021 0.000 3.074 106 V HA 0.926 5.046 4.120 0.000 0.000 0.314 106 V C -0.878 175.226 176.094 0.017 0.000 1.117 106 V CA -1.108 61.205 62.300 0.021 0.000 1.014 106 V CB 1.882 33.720 31.823 0.025 0.000 1.057 106 V HN 0.849 nan 8.190 nan 0.000 0.438 107 A N 2.753 125.581 122.820 0.015 0.000 2.318 107 A HA 0.897 5.217 4.320 0.000 0.000 0.317 107 A C -0.842 176.744 177.584 0.003 0.000 1.159 107 A CA -0.667 51.374 52.037 0.007 0.000 0.799 107 A CB 0.892 19.894 19.000 0.004 0.000 1.194 107 A HN 0.959 nan 8.150 nan 0.000 0.479 108 L N 2.553 123.769 121.223 -0.011 0.000 2.346 108 L HA 0.413 4.753 4.340 0.000 0.000 0.276 108 L C 0.504 177.350 176.870 -0.040 0.000 1.006 108 L CA -0.982 53.842 54.840 -0.026 0.000 0.817 108 L CB 1.588 43.616 42.059 -0.051 0.000 1.272 108 L HN 0.817 nan 8.230 nan 0.000 0.421 109 N N 2.289 120.967 118.700 -0.037 0.000 2.412 109 N HA -0.085 4.655 4.740 0.000 0.000 0.258 109 N C 0.564 176.033 175.510 -0.068 0.000 1.236 109 N CA 0.470 53.493 53.050 -0.045 0.000 0.882 109 N CB 1.291 39.761 38.487 -0.028 0.000 1.066 109 N HN 0.761 nan 8.380 nan 0.000 0.465 110 Q N 1.916 121.678 119.800 -0.063 0.000 2.119 110 Q HA -0.138 4.202 4.340 0.000 0.000 0.201 110 Q C 1.009 176.961 176.000 -0.081 0.000 0.972 110 Q CA 1.131 56.892 55.803 -0.071 0.000 0.847 110 Q CB 0.265 28.972 28.738 -0.051 0.000 0.903 110 Q HN 0.631 nan 8.270 nan 0.000 0.433 111 Q N -0.790 118.971 119.800 -0.064 0.000 2.089 111 Q HA -0.056 4.284 4.340 0.000 0.000 0.195 111 Q C 2.051 178.008 176.000 -0.071 0.000 0.963 111 Q CA 1.934 57.702 55.803 -0.058 0.000 0.834 111 Q CB -0.136 28.580 28.738 -0.038 0.000 0.906 111 Q HN 0.528 nan 8.270 nan 0.000 0.452 112 T N -2.747 111.767 114.554 -0.068 0.000 3.014 112 T HA 0.230 4.580 4.350 0.000 0.000 0.250 112 T C 1.171 175.810 174.700 -0.102 0.000 1.060 112 T CA 0.025 62.087 62.100 -0.063 0.000 1.040 112 T CB 0.202 69.053 68.868 -0.028 0.000 0.971 112 T HN 0.237 nan 8.240 nan 0.000 0.497 113 L N -0.601 120.540 121.223 -0.136 0.000 4.813 113 L HA -0.205 4.135 4.340 0.000 0.000 0.434 113 L C 0.968 177.785 176.870 -0.089 0.000 1.106 113 L CA 0.094 54.826 54.840 -0.180 0.000 0.991 113 L CB -2.530 39.307 42.059 -0.369 0.000 2.005 113 L HN 0.591 nan 8.230 nan 0.000 0.817 114 A N 0.697 123.492 122.820 -0.041 0.000 2.540 114 A HA 0.377 4.697 4.320 0.000 0.000 0.239 114 A C 0.483 178.075 177.584 0.013 0.000 1.061 114 A CA 0.005 52.041 52.037 -0.001 0.000 0.758 114 A CB -0.005 19.010 19.000 0.025 0.000 0.991 114 A HN 0.286 nan 8.150 nan 0.000 0.502 115 I N 3.055 123.639 120.570 0.023 0.000 2.587 115 I HA 0.062 4.232 4.170 0.000 0.000 0.284 115 I C 1.325 177.479 176.117 0.062 0.000 1.134 115 I CA 0.125 61.445 61.300 0.032 0.000 1.410 115 I CB 0.750 38.767 38.000 0.029 0.000 1.392 115 I HN 0.608 nan 8.210 nan 0.000 0.545 116 V N 1.836 121.790 119.914 0.067 0.000 3.570 116 V HA 0.359 4.479 4.120 0.000 0.000 0.257 116 V C 0.479 176.634 176.094 0.101 0.000 1.272 116 V CA 0.269 62.640 62.300 0.119 0.000 1.079 116 V CB -0.464 31.409 31.823 0.083 0.000 0.829 116 V HN 0.834 nan 8.190 nan 0.000 0.454 117 N N -0.750 117.984 118.700 0.057 0.000 2.405 117 N HA 0.610 5.350 4.740 0.000 0.000 0.274 117 N C -1.540 173.990 175.510 0.032 0.000 1.170 117 N CA -0.597 52.480 53.050 0.046 0.000 0.848 117 N CB 2.949 41.454 38.487 0.031 0.000 1.629 117 N HN 0.032 nan 8.380 nan 0.000 0.481 118 V N 2.213 122.144 119.914 0.029 0.000 2.607 118 V HA 0.421 4.541 4.120 0.000 0.000 0.289 118 V C 0.033 176.138 176.094 0.019 0.000 1.053 118 V CA -0.395 61.918 62.300 0.022 0.000 0.996 118 V CB 1.007 32.841 31.823 0.019 0.000 0.995 118 V HN 0.436 nan 8.190 nan 0.000 0.476 119 L N 5.645 126.878 121.223 0.016 0.000 2.322 119 L HA 0.577 4.917 4.340 0.000 0.000 0.269 119 L C -1.820 175.057 176.870 0.012 0.000 1.012 119 L CA -1.728 53.120 54.840 0.013 0.000 0.815 119 L CB 1.881 43.947 42.059 0.012 0.000 1.295 119 L HN 0.497 nan 8.230 nan 0.000 0.438 120 P HA 0.000 nan 4.420 nan 0.000 0.216 120 P CA 0.000 63.105 63.100 0.009 0.000 0.800 120 P CB 0.000 31.705 31.700 0.008 0.000 0.726