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 1tbu_1_B DATA FIRST_RESID 13 DATA SEQUENCE KILELVPLSP TSFVTKYLXX XXXXXXGTFG GTLVSQSLLA SLHTVPLNFF DATA SEQUENCE PTSLHSYFIK GGDPRTKITY HVQNLRNGRN FIHKQVSAYQ HDKLIFTSMI DATA SEQUENCE LFAVQR 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.641 176.600 0.069 0.000 0.988 13 K CA 0.000 56.325 56.287 0.064 0.000 0.838 13 K CB 0.000 32.540 32.500 0.067 0.000 1.064 14 I N -0.531 120.109 120.570 0.117 0.000 3.013 14 I HA -0.289 3.880 4.170 -0.002 0.000 0.260 14 I C 0.240 176.419 176.117 0.104 0.000 0.436 14 I CA 0.498 61.869 61.300 0.118 0.000 0.867 14 I CB -0.837 37.206 38.000 0.072 0.000 4.035 14 I HN 0.420 nan 8.210 nan 0.000 1.111 15 L N 2.017 123.274 121.223 0.057 0.000 2.640 15 L HA 0.319 4.658 4.340 -0.002 0.000 0.230 15 L C 1.130 178.003 176.870 0.005 0.000 1.123 15 L CA 0.801 55.648 54.840 0.012 0.000 0.900 15 L CB -0.580 41.459 42.059 -0.032 0.000 1.146 15 L HN 0.201 nan 8.230 nan 0.000 0.484 16 E N 0.926 121.151 120.200 0.043 0.000 2.608 16 E HA 0.020 4.368 4.350 -0.002 0.000 0.259 16 E C -0.682 175.923 176.600 0.008 0.000 0.951 16 E CA 0.311 56.729 56.400 0.031 0.000 0.945 16 E CB 0.447 30.174 29.700 0.045 0.000 0.916 16 E HN 0.197 nan 8.360 nan 0.000 0.477 17 L N 3.750 124.999 121.223 0.044 0.000 2.334 17 L HA 0.437 4.775 4.340 -0.002 0.000 0.273 17 L C -0.656 176.294 176.870 0.134 0.000 1.013 17 L CA -1.180 53.721 54.840 0.103 0.000 0.816 17 L CB 1.953 44.092 42.059 0.133 0.000 1.278 17 L HN 0.290 nan 8.230 nan 0.000 0.431 18 V N 2.949 122.934 119.914 0.118 0.000 2.370 18 V HA 0.302 4.420 4.120 -0.002 0.000 0.279 18 V C -2.155 174.002 176.094 0.105 0.000 1.029 18 V CA -1.718 60.625 62.300 0.071 0.000 0.870 18 V CB 1.354 33.174 31.823 -0.006 0.000 0.984 18 V HN 0.561 nan 8.190 nan 0.000 0.451 19 P HA 0.243 nan 4.420 nan 0.000 0.276 19 P C 0.506 177.664 177.300 -0.236 0.000 1.253 19 P CA 0.019 62.987 63.100 -0.220 0.000 0.766 19 P CB 0.931 32.532 31.700 -0.165 0.000 0.845 20 L N 1.559 122.594 121.223 -0.314 0.000 2.354 20 L HA 0.086 4.424 4.340 -0.002 0.000 0.212 20 L C 1.254 178.008 176.870 -0.192 0.000 1.091 20 L CA 0.762 55.490 54.840 -0.188 0.000 0.828 20 L CB -0.145 41.835 42.059 -0.132 0.000 0.973 20 L HN 0.519 nan 8.230 nan 0.000 0.461 21 S N -3.068 112.450 115.700 -0.302 0.000 2.683 21 S HA 0.350 4.819 4.470 -0.002 0.000 0.269 21 S C -2.491 171.936 174.600 -0.288 0.000 1.165 21 S CA -0.844 57.226 58.200 -0.217 0.000 0.840 21 S CB 0.910 64.033 63.200 -0.128 0.000 1.169 21 S HN -0.297 nan 8.310 nan 0.000 0.490 22 P HA 0.062 nan 4.420 nan 0.000 0.222 22 P C 0.933 178.234 177.300 0.002 0.000 1.147 22 P CA 1.712 64.772 63.100 -0.066 0.000 0.790 22 P CB -0.210 31.477 31.700 -0.022 0.000 0.780 23 T N -6.318 108.220 114.554 -0.026 0.000 3.200 23 T HA 0.369 4.717 4.350 -0.002 0.000 0.284 23 T C 0.305 175.104 174.700 0.164 0.000 1.009 23 T CA -0.312 61.877 62.100 0.148 0.000 0.907 23 T CB -0.220 68.730 68.868 0.137 0.000 1.120 23 T HN -0.219 nan 8.240 nan 0.000 0.534 24 S N 0.733 116.286 115.700 -0.245 0.000 2.547 24 S HA 0.810 5.278 4.470 -0.002 0.000 0.281 24 S C -1.644 172.578 174.600 -0.630 0.000 1.118 24 S CA -0.637 57.475 58.200 -0.147 0.000 0.947 24 S CB 1.192 64.398 63.200 0.009 0.000 1.053 24 S HN 0.351 nan 8.310 nan 0.000 0.482 25 F N 0.877 120.870 119.950 0.072 0.000 2.613 25 F HA 0.733 5.259 4.527 -0.003 0.000 0.310 25 F C -0.400 175.467 175.800 0.111 0.000 1.085 25 F CA -0.863 57.194 58.000 0.097 0.000 0.945 25 F CB 1.555 40.630 39.000 0.125 0.000 1.298 25 F HN 0.249 nan 8.300 nan 0.000 0.455 26 V N 0.275 120.339 119.914 0.250 0.000 2.925 26 V HA 0.499 4.618 4.120 -0.002 0.000 0.311 26 V C -0.536 175.651 176.094 0.155 0.000 1.104 26 V CA -1.165 61.237 62.300 0.171 0.000 0.954 26 V CB 2.520 34.376 31.823 0.055 0.000 1.022 26 V HN 0.880 nan 8.190 nan 0.000 0.427 27 T N 0.488 115.131 114.554 0.148 0.000 2.946 27 T HA 0.095 4.443 4.350 -0.002 0.000 0.311 27 T C 0.810 175.498 174.700 -0.020 0.000 1.063 27 T CA 0.097 62.248 62.100 0.086 0.000 1.139 27 T CB 0.900 69.830 68.868 0.104 0.000 0.994 27 T HN 0.742 nan 8.240 nan 0.000 0.547 28 K N 1.779 122.095 120.400 -0.140 0.000 2.021 28 K HA 0.057 4.376 4.320 -0.002 0.000 0.205 28 K C -0.292 176.081 176.600 -0.378 0.000 1.047 28 K CA 0.759 56.805 56.287 -0.400 0.000 0.943 28 K CB 0.117 32.153 32.500 -0.774 0.000 0.725 28 K HN 0.786 nan 8.250 nan 0.000 0.439 29 Y N 1.395 121.725 120.300 0.051 0.000 2.326 29 Y HA 0.276 4.824 4.550 -0.003 0.000 0.331 29 Y C -0.019 175.911 175.900 0.050 0.000 0.962 29 Y CA -1.365 56.761 58.100 0.044 0.000 1.167 29 Y CB 1.093 39.575 38.460 0.037 0.000 1.148 29 Y HN -0.114 nan 8.280 nan 0.000 0.463 40 T N 1.422 115.983 114.554 0.012 0.000 3.483 40 T HA 0.298 4.647 4.350 -0.002 0.000 0.258 40 T C 0.628 175.374 174.700 0.077 0.000 1.013 40 T CA -0.504 61.606 62.100 0.017 0.000 1.078 40 T CB -0.037 68.826 68.868 -0.007 0.000 1.111 40 T HN 0.215 nan 8.240 nan 0.000 0.538 41 F N 1.882 121.800 119.950 -0.054 0.000 2.154 41 F HA -0.040 4.488 4.527 0.000 0.000 0.301 41 F C 2.149 177.917 175.800 -0.053 0.000 1.087 41 F CA 1.885 59.857 58.000 -0.047 0.000 1.274 41 F CB -0.443 38.532 39.000 -0.042 0.000 1.009 41 F HN 0.417 nan 8.300 nan 0.000 0.485 42 G N -0.751 108.037 108.800 -0.021 0.000 2.421 42 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.216 42 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.216 42 G C 1.994 176.890 174.900 -0.007 0.000 1.171 42 G CA 0.688 45.790 45.100 0.002 0.000 0.775 42 G HN 0.585 nan 8.290 nan 0.000 0.543 43 G N -0.136 108.645 108.800 -0.033 0.000 2.432 43 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.219 43 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.219 43 G C 1.812 176.653 174.900 -0.099 0.000 1.135 43 G CA 1.690 46.769 45.100 -0.034 0.000 0.767 43 G HN 0.394 nan 8.290 nan 0.000 0.550 44 T N 1.210 115.666 114.554 -0.163 0.000 2.777 44 T HA 0.015 4.363 4.350 -0.002 0.000 0.266 44 T C 2.424 176.953 174.700 -0.286 0.000 1.040 44 T CA 0.674 62.651 62.100 -0.205 0.000 1.141 44 T CB -0.164 68.570 68.868 -0.222 0.000 0.868 44 T HN 0.149 nan 8.240 nan 0.000 0.444 45 L N 0.725 121.667 121.223 -0.470 0.000 2.046 45 L HA -0.086 4.252 4.340 -0.002 0.000 0.208 45 L C 2.626 179.231 176.870 -0.443 0.000 1.077 45 L CA 0.924 55.391 54.840 -0.622 0.000 0.747 45 L CB -0.629 40.666 42.059 -1.274 0.000 0.896 45 L HN 0.156 nan 8.230 nan 0.000 0.432 46 V N -1.274 118.479 119.914 -0.269 0.000 2.307 46 V HA -0.239 3.879 4.120 -0.002 0.000 0.245 46 V C 2.561 178.619 176.094 -0.060 0.000 1.045 46 V CA 1.886 64.188 62.300 0.003 0.000 1.024 46 V CB -0.268 31.605 31.823 0.083 0.000 0.651 46 V HN 0.340 nan 8.190 nan 0.000 0.449 47 S N -0.532 115.103 115.700 -0.109 0.000 2.356 47 S HA -0.263 4.206 4.470 -0.002 0.000 0.223 47 S C 2.019 176.500 174.600 -0.199 0.000 1.032 47 S CA 1.675 59.801 58.200 -0.123 0.000 1.005 47 S CB -0.299 62.838 63.200 -0.105 0.000 0.867 47 S HN 0.659 nan 8.310 nan 0.000 0.449 48 Q N 0.428 120.062 119.800 -0.277 0.000 2.167 48 Q HA 0.020 4.358 4.340 -0.002 0.000 0.202 48 Q C 2.383 177.961 176.000 -0.705 0.000 0.970 48 Q CA 1.053 56.565 55.803 -0.485 0.000 0.855 48 Q CB -0.182 28.229 28.738 -0.545 0.000 0.911 48 Q HN 0.350 nan 8.270 nan 0.000 0.438 49 S N 0.964 116.374 115.700 -0.483 0.000 2.368 49 S HA -0.137 4.331 4.470 -0.002 0.000 0.225 49 S C 1.769 176.261 174.600 -0.179 0.000 1.030 49 S CA 0.934 58.986 58.200 -0.246 0.000 0.999 49 S CB -0.194 63.092 63.200 0.143 0.000 0.844 49 S HN 0.254 nan 8.310 nan 0.000 0.459 50 L N 1.851 122.987 121.223 -0.145 0.000 2.027 50 L HA 0.048 4.386 4.340 -0.002 0.000 0.206 50 L C 1.951 178.720 176.870 -0.169 0.000 1.074 50 L CA 1.605 56.386 54.840 -0.098 0.000 0.745 50 L CB -0.809 41.203 42.059 -0.078 0.000 0.898 50 L HN 0.285 nan 8.230 nan 0.000 0.433 51 L N -0.479 120.576 121.223 -0.280 0.000 2.042 51 L HA -0.240 4.099 4.340 -0.002 0.000 0.210 51 L C 2.692 179.163 176.870 -0.666 0.000 1.076 51 L CA 1.343 55.930 54.840 -0.422 0.000 0.749 51 L CB -0.990 40.833 42.059 -0.392 0.000 0.893 51 L HN 0.417 nan 8.230 nan 0.000 0.432 52 A N 0.229 122.648 122.820 -0.669 0.000 1.883 52 A HA -0.270 4.048 4.320 -0.002 0.000 0.217 52 A C 2.532 179.799 177.584 -0.527 0.000 1.186 52 A CA 2.362 53.854 52.037 -0.909 0.000 0.624 52 A CB -0.833 17.761 19.000 -0.676 0.000 0.822 52 A HN 0.555 nan 8.150 nan 0.000 0.444 53 S N -0.226 115.350 115.700 -0.208 0.000 2.402 53 S HA -0.052 4.417 4.470 -0.002 0.000 0.229 53 S C 1.844 176.423 174.600 -0.035 0.000 1.021 53 S CA 1.366 59.579 58.200 0.023 0.000 0.974 53 S CB -0.679 62.680 63.200 0.266 0.000 0.800 53 S HN 0.426 nan 8.310 nan 0.000 0.484 54 L N 0.626 121.790 121.223 -0.098 0.000 2.275 54 L HA -0.029 4.309 4.340 -0.002 0.000 0.215 54 L C 2.306 179.099 176.870 -0.129 0.000 1.119 54 L CA 1.311 56.083 54.840 -0.113 0.000 0.790 54 L CB -0.587 41.409 42.059 -0.105 0.000 0.919 54 L HN 0.480 nan 8.230 nan 0.000 0.443 55 H N -1.688 117.312 119.070 -0.118 0.000 2.555 55 H HA -0.053 4.501 4.556 -0.003 0.000 0.269 55 H C 1.780 177.112 175.328 0.007 0.000 0.988 55 H CA 1.050 57.075 56.048 -0.038 0.000 1.178 55 H CB 0.254 30.024 29.762 0.012 0.000 1.373 55 H HN 0.377 nan 8.280 nan 0.000 0.588 56 T N -1.884 112.698 114.554 0.047 0.000 3.054 56 T HA 0.175 4.524 4.350 -0.002 0.000 0.255 56 T C 0.468 175.069 174.700 -0.164 0.000 1.035 56 T CA -0.036 62.060 62.100 -0.006 0.000 0.941 56 T CB -0.245 68.638 68.868 0.024 0.000 1.026 56 T HN 0.100 nan 8.240 nan 0.000 0.533 57 V N -1.673 118.088 119.914 -0.255 0.000 2.914 57 V HA 0.818 4.936 4.120 -0.002 0.000 0.314 57 V C -3.084 172.863 176.094 -0.246 0.000 1.084 57 V CA -2.898 59.168 62.300 -0.391 0.000 0.963 57 V CB 1.311 32.697 31.823 -0.727 0.000 1.025 57 V HN -0.106 nan 8.190 nan 0.000 0.432 58 P HA 0.227 nan 4.420 nan 0.000 0.271 58 P C 0.752 178.020 177.300 -0.054 0.000 1.233 58 P CA -0.400 62.661 63.100 -0.065 0.000 0.789 58 P CB 0.575 32.299 31.700 0.039 0.000 0.951 59 L N 1.655 122.846 121.223 -0.054 0.000 2.081 59 L HA -0.191 4.148 4.340 -0.002 0.000 0.212 59 L C 1.150 177.814 176.870 -0.344 0.000 1.080 59 L CA 2.093 56.866 54.840 -0.112 0.000 0.754 59 L CB -0.732 41.312 42.059 -0.026 0.000 0.893 59 L HN 0.297 nan 8.230 nan 0.000 0.433 60 N N -1.469 117.076 118.700 -0.259 0.000 2.230 60 N HA 0.096 4.835 4.740 -0.002 0.000 0.202 60 N C -0.667 174.517 175.510 -0.544 0.000 1.119 60 N CA 0.073 52.869 53.050 -0.423 0.000 0.851 60 N CB 0.076 38.504 38.487 -0.097 0.000 0.990 60 N HN 0.180 nan 8.380 nan 0.000 0.497 61 F N 0.785 120.451 119.950 -0.473 0.000 2.404 61 F HA 0.323 4.849 4.527 -0.002 0.000 0.359 61 F C 0.167 175.796 175.800 -0.285 0.000 1.134 61 F CA -0.479 57.371 58.000 -0.250 0.000 1.160 61 F CB -0.022 38.857 39.000 -0.202 0.000 1.186 61 F HN -0.177 nan 8.300 nan 0.000 0.526 62 F N 4.343 124.488 119.950 0.325 0.000 2.425 62 F HA 0.475 5.000 4.527 -0.002 0.000 0.331 62 F C -2.039 173.950 175.800 0.316 0.000 1.085 62 F CA -2.811 55.376 58.000 0.313 0.000 1.028 62 F CB 0.936 40.016 39.000 0.134 0.000 1.177 62 F HN 0.255 nan 8.300 nan 0.000 0.487 63 P HA 0.072 nan 4.420 nan 0.000 0.267 63 P C 0.377 177.664 177.300 -0.022 0.000 1.205 63 P CA 0.088 63.087 63.100 -0.168 0.000 0.765 63 P CB 0.795 32.366 31.700 -0.215 0.000 0.828 64 T N -1.090 113.429 114.554 -0.058 0.000 3.018 64 T HA 0.190 4.538 4.350 -0.002 0.000 0.246 64 T C 0.608 175.281 174.700 -0.045 0.000 1.026 64 T CA 0.323 62.418 62.100 -0.009 0.000 1.081 64 T CB -0.097 68.791 68.868 0.033 0.000 0.970 64 T HN 0.521 nan 8.240 nan 0.000 0.475 65 S N 0.981 116.633 115.700 -0.079 0.000 2.570 65 S HA 0.713 5.182 4.470 -0.002 0.000 0.270 65 S C -1.582 172.997 174.600 -0.035 0.000 1.149 65 S CA -1.166 57.008 58.200 -0.043 0.000 0.837 65 S CB 1.864 65.117 63.200 0.089 0.000 1.124 65 S HN 0.704 nan 8.310 nan 0.000 0.465 66 L N -1.141 120.050 121.223 -0.054 0.000 2.350 66 L HA 0.798 5.137 4.340 -0.002 0.000 0.260 66 L C -0.932 175.853 176.870 -0.142 0.000 1.015 66 L CA -0.656 54.197 54.840 0.022 0.000 0.821 66 L CB 1.648 43.659 42.059 -0.081 0.000 1.370 66 L HN 0.907 nan 8.230 nan 0.000 0.416 67 H N 0.268 119.254 119.070 -0.140 0.000 3.240 67 H HA 0.497 5.052 4.556 -0.003 0.000 0.326 67 H C -1.304 173.880 175.328 -0.240 0.000 1.015 67 H CA -0.599 55.347 56.048 -0.171 0.000 1.504 67 H CB 2.003 31.726 29.762 -0.066 0.000 1.754 67 H HN 0.724 nan 8.280 nan 0.000 0.505 68 S N 2.752 118.218 115.700 -0.391 0.000 2.473 68 S HA 0.393 4.862 4.470 -0.002 0.000 0.307 68 S C -0.881 173.106 174.600 -1.022 0.000 1.094 68 S CA -0.596 57.227 58.200 -0.628 0.000 1.070 68 S CB 0.950 63.889 63.200 -0.435 0.000 1.019 68 S HN 0.366 nan 8.310 nan 0.000 0.480 69 Y N 1.639 121.432 120.300 -0.845 0.000 2.334 69 Y HA 0.424 4.973 4.550 -0.003 0.000 0.336 69 Y C -0.431 175.066 175.900 -0.673 0.000 0.960 69 Y CA -0.962 56.783 58.100 -0.590 0.000 1.164 69 Y CB 0.586 38.839 38.460 -0.345 0.000 1.155 69 Y HN 0.576 nan 8.280 nan 0.000 0.478 70 F N 4.630 124.637 119.950 0.095 0.000 2.462 70 F HA 0.206 4.732 4.527 -0.003 0.000 0.360 70 F C 0.947 176.849 175.800 0.170 0.000 1.134 70 F CA 0.201 58.339 58.000 0.230 0.000 1.148 70 F CB 0.192 39.316 39.000 0.207 0.000 1.147 70 F HN 0.556 nan 8.300 nan 0.000 0.550 71 I N 1.645 122.386 120.570 0.286 0.000 3.339 71 I HA 0.085 4.254 4.170 -0.002 0.000 0.285 71 I C 0.430 176.647 176.117 0.166 0.000 1.201 71 I CA 0.377 61.780 61.300 0.171 0.000 1.434 71 I CB 0.359 38.408 38.000 0.082 0.000 1.152 71 I HN 0.432 nan 8.210 nan 0.000 0.443 72 K N 0.375 120.897 120.400 0.204 0.000 2.572 72 K HA 0.378 4.697 4.320 -0.002 0.000 0.263 72 K C -0.566 176.142 176.600 0.180 0.000 0.932 72 K CA -0.632 55.748 56.287 0.154 0.000 0.838 72 K CB 1.420 33.987 32.500 0.113 0.000 1.366 72 K HN 0.004 nan 8.250 nan 0.000 0.425 73 G N 1.250 110.115 108.800 0.108 0.000 2.491 73 G HA2 0.358 4.317 3.960 -0.002 0.000 0.238 73 G HA3 0.358 4.317 3.960 -0.002 0.000 0.238 73 G C 0.287 175.172 174.900 -0.024 0.000 1.277 73 G CA 0.124 45.248 45.100 0.040 0.000 0.851 73 G HN 0.662 nan 8.290 nan 0.000 0.573 74 G N -0.579 108.066 108.800 -0.258 0.000 2.510 74 G HA2 0.399 4.358 3.960 -0.002 0.000 0.280 74 G HA3 0.399 4.358 3.960 -0.002 0.000 0.280 74 G C 0.088 174.701 174.900 -0.479 0.000 1.386 74 G CA -0.128 44.743 45.100 -0.381 0.000 1.047 74 G HN 0.494 nan 8.290 nan 0.000 0.527 75 D N -1.009 119.200 120.400 -0.319 0.000 2.503 75 D HA 0.162 4.800 4.640 -0.002 0.000 0.218 75 D C -1.319 174.910 176.300 -0.118 0.000 1.183 75 D CA -0.743 53.167 54.000 -0.150 0.000 0.827 75 D CB -0.163 40.633 40.800 -0.007 0.000 1.034 75 D HN 0.039 nan 8.370 nan 0.000 0.510 76 P HA -0.200 nan 4.420 nan 0.000 0.068 76 P C 0.482 177.807 177.300 0.042 0.000 1.128 76 P CA 0.891 64.011 63.100 0.034 0.000 1.007 76 P CB -0.462 31.254 31.700 0.026 0.000 1.835 77 R N -2.227 118.289 120.500 0.027 0.000 2.531 77 R HA 0.119 4.458 4.340 -0.002 0.000 0.316 77 R C 0.606 176.930 176.300 0.040 0.000 0.955 77 R CA 0.296 56.418 56.100 0.037 0.000 1.120 77 R CB 0.886 31.214 30.300 0.047 0.000 1.361 77 R HN 0.226 nan 8.270 nan 0.000 0.534 78 T N -1.873 112.695 114.554 0.023 0.000 2.893 78 T HA 0.338 4.687 4.350 -0.002 0.000 0.293 78 T C -0.411 174.288 174.700 -0.002 0.000 1.027 78 T CA -0.777 61.310 62.100 -0.020 0.000 0.988 78 T CB 1.941 70.716 68.868 -0.155 0.000 1.043 78 T HN -0.073 nan 8.240 nan 0.000 0.461 79 K N 1.913 122.310 120.400 -0.006 0.000 2.513 79 K HA -0.092 4.226 4.320 -0.002 0.000 0.259 79 K C -0.392 176.193 176.600 -0.025 0.000 1.023 79 K CA 0.851 57.133 56.287 -0.008 0.000 1.111 79 K CB -0.180 32.300 32.500 -0.034 0.000 0.759 79 K HN 0.557 nan 8.250 nan 0.000 0.456 80 I N 2.666 123.229 120.570 -0.012 0.000 2.378 80 I HA 0.146 4.314 4.170 -0.002 0.000 0.291 80 I C -0.035 175.988 176.117 -0.157 0.000 0.992 80 I CA -0.658 60.570 61.300 -0.120 0.000 1.154 80 I CB 2.093 39.979 38.000 -0.190 0.000 1.315 80 I HN 0.420 nan 8.210 nan 0.000 0.448 81 T N 5.270 119.702 114.554 -0.203 0.000 2.758 81 T HA 0.471 4.819 4.350 -0.002 0.000 0.285 81 T C -0.801 173.727 174.700 -0.286 0.000 0.981 81 T CA -0.350 61.651 62.100 -0.166 0.000 0.965 81 T CB 0.318 69.105 68.868 -0.134 0.000 0.927 81 T HN 0.162 nan 8.240 nan 0.000 0.448 82 Y N 1.973 122.269 120.300 -0.007 0.000 2.330 82 Y HA 0.411 4.960 4.550 -0.001 0.000 0.336 82 Y C 0.685 176.587 175.900 0.004 0.000 1.036 82 Y CA -0.843 57.301 58.100 0.072 0.000 1.125 82 Y CB 0.865 39.408 38.460 0.139 0.000 1.194 82 Y HN 0.685 nan 8.280 nan 0.000 0.469 83 H N 1.228 120.550 119.070 0.419 0.000 2.466 83 H HA 0.588 5.142 4.556 -0.003 0.000 0.338 83 H C -1.025 174.482 175.328 0.298 0.000 1.091 83 H CA -1.011 55.227 56.048 0.315 0.000 1.207 83 H CB 1.377 31.280 29.762 0.236 0.000 1.466 83 H HN 0.373 nan 8.280 nan 0.000 0.493 84 V N 3.609 123.761 119.914 0.396 0.000 2.370 84 V HA 0.217 4.336 4.120 -0.002 0.000 0.283 84 V C -0.152 176.070 176.094 0.214 0.000 1.023 84 V CA -0.633 61.840 62.300 0.287 0.000 0.857 84 V CB 1.277 33.271 31.823 0.285 0.000 0.985 84 V HN 0.753 nan 8.190 nan 0.000 0.443 85 Q N 3.874 123.779 119.800 0.174 0.000 2.353 85 Q HA 0.450 4.789 4.340 -0.002 0.000 0.268 85 Q C -0.688 175.378 176.000 0.111 0.000 1.045 85 Q CA -0.734 55.143 55.803 0.124 0.000 0.811 85 Q CB 1.785 30.589 28.738 0.111 0.000 1.305 85 Q HN 0.758 nan 8.270 nan 0.000 0.447 86 N N 3.583 122.331 118.700 0.080 0.000 2.408 86 N HA 0.184 4.923 4.740 -0.002 0.000 0.257 86 N C 0.081 175.637 175.510 0.077 0.000 1.064 86 N CA 0.047 53.141 53.050 0.072 0.000 0.952 86 N CB 0.672 39.175 38.487 0.027 0.000 1.093 86 N HN 0.753 nan 8.380 nan 0.000 0.490 87 L N 1.985 123.279 121.223 0.117 0.000 2.221 87 L HA 0.304 4.643 4.340 -0.002 0.000 0.202 87 L C 0.819 177.751 176.870 0.104 0.000 1.074 87 L CA 0.403 55.313 54.840 0.117 0.000 0.795 87 L CB 0.135 42.290 42.059 0.161 0.000 0.960 87 L HN 0.510 nan 8.230 nan 0.000 0.458 88 R N -0.751 119.821 120.500 0.120 0.000 2.604 88 R HA 0.300 4.639 4.340 -0.002 0.000 0.261 88 R C -1.666 174.624 176.300 -0.018 0.000 1.080 88 R CA -0.498 55.637 56.100 0.059 0.000 0.917 88 R CB 1.675 32.035 30.300 0.100 0.000 1.252 88 R HN -0.038 nan 8.270 nan 0.000 0.456 89 N N -0.088 118.516 118.700 -0.159 0.000 2.314 89 N HA 0.660 5.398 4.740 -0.002 0.000 0.304 89 N C -0.910 174.207 175.510 -0.654 0.000 1.073 89 N CA -0.567 52.268 53.050 -0.359 0.000 0.822 89 N CB 2.258 40.607 38.487 -0.231 0.000 1.280 89 N HN 0.604 nan 8.380 nan 0.000 0.489 90 G N -0.278 107.761 108.800 -1.268 0.000 2.816 90 G HA2 0.300 4.259 3.960 -0.002 0.000 0.288 90 G HA3 0.300 4.259 3.960 -0.002 0.000 0.288 90 G C 0.338 174.899 174.900 -0.564 0.000 1.334 90 G CA -0.564 43.902 45.100 -1.057 0.000 0.978 90 G HN 0.476 nan 8.290 nan 0.000 0.493 91 R N -0.430 119.908 120.500 -0.270 0.000 2.112 91 R HA -0.126 4.213 4.340 -0.002 0.000 0.242 91 R C 1.475 177.761 176.300 -0.023 0.000 1.137 91 R CA 1.918 57.961 56.100 -0.096 0.000 0.944 91 R CB -0.039 30.246 30.300 -0.026 0.000 0.857 91 R HN 0.414 nan 8.270 nan 0.000 0.435 92 N N -0.530 118.174 118.700 0.006 0.000 2.254 92 N HA 0.057 4.796 4.740 -0.002 0.000 0.190 92 N C -0.314 175.369 175.510 0.288 0.000 1.107 92 N CA 0.246 53.367 53.050 0.119 0.000 0.869 92 N CB 0.691 39.265 38.487 0.145 0.000 0.983 92 N HN 0.084 nan 8.380 nan 0.000 0.487 93 F N -0.340 119.757 119.950 0.246 0.000 2.588 93 F HA 0.719 5.244 4.527 -0.002 0.000 0.314 93 F C -1.143 174.819 175.800 0.271 0.000 1.069 93 F CA -1.409 56.777 58.000 0.311 0.000 0.931 93 F CB 1.051 40.194 39.000 0.238 0.000 1.260 93 F HN -0.325 nan 8.300 nan 0.000 0.465 94 I N 2.429 123.406 120.570 0.678 0.000 2.498 94 I HA 0.333 4.502 4.170 -0.002 0.000 0.290 94 I C -1.096 175.484 176.117 0.772 0.000 1.032 94 I CA -0.600 60.962 61.300 0.438 0.000 1.073 94 I CB 2.160 40.207 38.000 0.078 0.000 1.251 94 I HN 0.722 nan 8.210 nan 0.000 0.426 95 H N 5.765 125.070 119.070 0.393 0.000 2.587 95 H HA 0.406 4.960 4.556 -0.002 0.000 0.325 95 H C -0.843 174.617 175.328 0.221 0.000 1.012 95 H CA -1.185 55.039 56.048 0.294 0.000 1.213 95 H CB 1.499 31.397 29.762 0.226 0.000 1.431 95 H HN 0.241 nan 8.280 nan 0.000 0.492 96 K N 2.692 123.299 120.400 0.344 0.000 2.156 96 K HA 0.208 4.527 4.320 -0.002 0.000 0.254 96 K C -0.259 176.441 176.600 0.167 0.000 0.950 96 K CA -0.671 55.764 56.287 0.246 0.000 0.849 96 K CB 2.664 35.342 32.500 0.297 0.000 1.100 96 K HN 0.628 nan 8.250 nan 0.000 0.434 97 Q N 1.768 121.653 119.800 0.141 0.000 2.325 97 Q HA 0.360 4.698 4.340 -0.002 0.000 0.262 97 Q C -1.259 174.829 176.000 0.147 0.000 0.968 97 Q CA -0.670 55.199 55.803 0.109 0.000 0.877 97 Q CB 1.352 30.137 28.738 0.078 0.000 1.253 97 Q HN 0.283 nan 8.270 nan 0.000 0.448 98 V N 3.167 123.168 119.914 0.145 0.000 2.370 98 V HA 0.409 4.528 4.120 -0.002 0.000 0.283 98 V C -0.438 175.778 176.094 0.203 0.000 1.023 98 V CA -0.590 61.838 62.300 0.213 0.000 0.857 98 V CB 1.568 33.524 31.823 0.222 0.000 0.985 98 V HN 0.747 nan 8.190 nan 0.000 0.443 99 S N 3.481 119.333 115.700 0.253 0.000 2.454 99 S HA 0.796 5.265 4.470 -0.002 0.000 0.306 99 S C 0.086 174.760 174.600 0.124 0.000 1.100 99 S CA -0.451 57.834 58.200 0.142 0.000 1.087 99 S CB 1.678 65.002 63.200 0.206 0.000 1.019 99 S HN 1.020 nan 8.310 nan 0.000 0.480 100 A N 3.087 125.864 122.820 -0.073 0.000 2.317 100 A HA 0.819 5.138 4.320 -0.002 0.000 0.327 100 A C -1.433 175.909 177.584 -0.404 0.000 1.178 100 A CA -0.453 51.422 52.037 -0.270 0.000 0.817 100 A CB 0.402 19.233 19.000 -0.283 0.000 1.189 100 A HN 0.764 nan 8.150 nan 0.000 0.489 101 Y N 0.007 120.217 120.300 -0.151 0.000 2.545 101 Y HA 0.598 5.146 4.550 -0.003 0.000 0.348 101 Y C 0.153 176.000 175.900 -0.089 0.000 1.002 101 Y CA -0.453 57.617 58.100 -0.051 0.000 1.039 101 Y CB 2.347 40.809 38.460 0.004 0.000 1.271 101 Y HN 0.680 nan 8.280 nan 0.000 0.467 102 Q N 1.794 121.674 119.800 0.132 0.000 2.271 102 Q HA 0.296 4.635 4.340 -0.002 0.000 0.268 102 Q C -1.157 174.869 176.000 0.042 0.000 1.021 102 Q CA -0.806 54.986 55.803 -0.017 0.000 0.802 102 Q CB 1.773 30.495 28.738 -0.027 0.000 1.282 102 Q HN 0.827 nan 8.270 nan 0.000 0.431 103 H N 1.977 121.101 119.070 0.091 0.000 2.791 103 H HA -0.185 4.372 4.556 0.002 0.000 0.302 103 H C -0.531 174.850 175.328 0.089 0.000 1.198 103 H CA 1.384 57.476 56.048 0.074 0.000 1.145 103 H CB -1.317 28.482 29.762 0.061 0.000 1.385 103 H HN 0.970 nan 8.280 nan 0.000 0.409 104 D N -2.329 118.177 120.400 0.176 0.000 3.077 104 D HA -0.196 4.443 4.640 -0.002 0.000 0.217 104 D C 0.143 176.612 176.300 0.281 0.000 1.162 104 D CA 1.504 55.595 54.000 0.152 0.000 0.943 104 D CB -0.897 39.949 40.800 0.076 0.000 1.122 104 D HN 0.476 nan 8.370 nan 0.000 0.413 105 K N 0.111 120.704 120.400 0.322 0.000 2.159 105 K HA 0.506 4.825 4.320 -0.002 0.000 0.266 105 K C -0.038 176.705 176.600 0.240 0.000 0.975 105 K CA -0.928 55.530 56.287 0.285 0.000 0.865 105 K CB 1.612 34.223 32.500 0.184 0.000 1.087 105 K HN -0.035 nan 8.250 nan 0.000 0.446 106 L N 5.286 126.558 121.223 0.081 0.000 2.562 106 L HA 0.081 4.420 4.340 -0.002 0.000 0.271 106 L C 0.478 177.287 176.870 -0.103 0.000 1.167 106 L CA 0.694 55.357 54.840 -0.296 0.000 0.917 106 L CB 0.010 41.936 42.059 -0.221 0.000 1.187 106 L HN 0.821 nan 8.230 nan 0.000 0.482 107 I N 2.249 122.766 120.570 -0.089 0.000 4.070 107 I HA 0.448 4.617 4.170 -0.002 0.000 0.328 107 I C -0.185 176.068 176.117 0.226 0.000 1.298 107 I CA -0.230 61.126 61.300 0.094 0.000 1.173 107 I CB 0.277 38.369 38.000 0.154 0.000 1.051 107 I HN 0.454 nan 8.210 nan 0.000 0.409 108 F N 1.580 121.476 119.950 -0.089 0.000 2.680 108 F HA 0.512 5.037 4.527 -0.003 0.000 0.315 108 F C -1.477 174.268 175.800 -0.092 0.000 1.099 108 F CA -0.315 57.648 58.000 -0.063 0.000 1.033 108 F CB 1.338 40.324 39.000 -0.024 0.000 1.285 108 F HN 0.052 nan 8.300 nan 0.000 0.457 109 T N 1.304 115.485 114.554 -0.621 0.000 2.903 109 T HA 0.853 5.202 4.350 -0.002 0.000 0.299 109 T C -1.195 173.147 174.700 -0.597 0.000 1.093 109 T CA -0.945 60.910 62.100 -0.409 0.000 1.002 109 T CB 1.826 70.575 68.868 -0.198 0.000 1.127 109 T HN 0.585 nan 8.240 nan 0.000 0.488 110 S N 2.049 117.601 115.700 -0.246 0.000 2.548 110 S HA 0.670 5.139 4.470 -0.002 0.000 0.286 110 S C -0.729 173.866 174.600 -0.009 0.000 1.098 110 S CA -1.147 56.976 58.200 -0.128 0.000 0.930 110 S CB 1.397 64.565 63.200 -0.054 0.000 1.070 110 S HN 0.653 nan 8.310 nan 0.000 0.480 111 M N 2.956 122.566 119.600 0.016 0.000 2.088 111 M HA 0.487 4.965 4.480 -0.002 0.000 0.346 111 M C -0.922 175.362 176.300 -0.026 0.000 1.111 111 M CA -0.247 55.044 55.300 -0.016 0.000 1.017 111 M CB 0.099 32.650 32.600 -0.082 0.000 1.568 111 M HN 0.578 nan 8.290 nan 0.000 0.445 112 I N 5.189 125.740 120.570 -0.032 0.000 2.406 112 I HA 0.478 4.646 4.170 -0.002 0.000 0.290 112 I C -0.603 175.397 176.117 -0.195 0.000 0.999 112 I CA -0.707 60.509 61.300 -0.140 0.000 1.124 112 I CB 1.613 39.530 38.000 -0.138 0.000 1.289 112 I HN 0.536 nan 8.210 nan 0.000 0.441 113 L N 5.981 127.019 121.223 -0.308 0.000 2.317 113 L HA 0.598 4.936 4.340 -0.002 0.000 0.281 113 L C -1.013 175.740 176.870 -0.194 0.000 1.024 113 L CA -0.511 54.221 54.840 -0.181 0.000 0.810 113 L CB 1.224 43.100 42.059 -0.304 0.000 1.240 113 L HN 0.380 nan 8.230 nan 0.000 0.427 114 F N 1.064 121.167 119.950 0.255 0.000 2.563 114 F HA 0.785 5.310 4.527 -0.003 0.000 0.316 114 F C 0.198 176.223 175.800 0.375 0.000 1.076 114 F CA -0.656 57.522 58.000 0.295 0.000 0.921 114 F CB 2.135 41.331 39.000 0.328 0.000 1.209 114 F HN 0.457 nan 8.300 nan 0.000 0.462 115 A N 1.151 124.246 122.820 0.459 0.000 2.401 115 A HA 0.799 5.118 4.320 -0.002 0.000 0.310 115 A C -1.109 176.462 177.584 -0.021 0.000 1.075 115 A CA -0.899 51.299 52.037 0.269 0.000 0.746 115 A CB 1.149 20.267 19.000 0.195 0.000 1.277 115 A HN 0.619 nan 8.150 nan 0.000 0.425 116 V N 0.841 120.491 119.914 -0.441 0.000 2.572 116 V HA 0.261 4.380 4.120 -0.002 0.000 0.291 116 V C 0.198 176.166 176.094 -0.210 0.000 1.039 116 V CA -0.309 61.561 62.300 -0.717 0.000 1.055 116 V CB 0.129 31.477 31.823 -0.793 0.000 0.969 116 V HN 0.847 nan 8.190 nan 0.000 0.482 117 Q N 3.594 123.351 119.800 -0.072 0.000 2.245 117 Q HA 0.609 4.948 4.340 -0.002 0.000 0.256 117 Q C -0.466 175.530 176.000 -0.007 0.000 0.942 117 Q CA -0.651 55.176 55.803 0.039 0.000 0.896 117 Q CB 2.599 31.453 28.738 0.193 0.000 1.272 117 Q HN 0.719 nan 8.270 nan 0.000 0.442 118 R N 0.000 120.499 120.500 -0.001 0.000 2.786 118 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 118 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 118 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 118 R HN 0.000 nan 8.270 nan 0.000 0.535