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 1r1t_1_A DATA FIRST_RESID 24 DATA SEQUENCE ELQAIAPEVA QSLAEFFAVL ADPNRLRLLS LLARSELCVG DLAQAIGVSE DATA SEQUENCE SAVSHQLRSL RNLRLVSYRK QGRHVYYQLQ DHHIVALYQN ALDHLQEC 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 24 E HA 0.000 nan 4.350 nan 0.000 0.291 24 E C 0.000 176.600 176.600 0.000 0.000 1.382 24 E CA 0.000 56.400 56.400 0.000 0.000 0.976 24 E CB 0.000 29.700 29.700 0.000 0.000 0.812 25 L N 1.201 122.425 121.223 0.001 0.000 2.385 25 L HA 0.510 4.850 4.340 0.001 0.000 0.273 25 L C -0.194 176.677 176.870 0.001 0.000 0.990 25 L CA -0.264 54.577 54.840 0.001 0.000 0.821 25 L CB 1.947 44.007 42.059 0.001 0.000 1.279 25 L HN 0.007 nan 8.230 nan 0.000 0.412 26 Q N 1.472 121.272 119.800 0.001 0.000 2.356 26 Q HA 0.714 5.054 4.340 0.001 0.000 0.270 26 Q C -0.363 175.638 176.000 0.001 0.000 1.058 26 Q CA -0.652 55.151 55.803 0.001 0.000 0.802 26 Q CB 2.925 31.663 28.738 -0.000 0.000 1.303 26 Q HN 0.768 nan 8.270 nan 0.000 0.444 27 A N 2.328 125.149 122.820 0.003 0.000 2.327 27 A HA 0.491 4.811 4.320 0.001 0.000 0.255 27 A C 0.313 177.899 177.584 0.003 0.000 1.099 27 A CA -0.542 51.498 52.037 0.005 0.000 0.801 27 A CB 0.002 19.006 19.000 0.007 0.000 1.062 27 A HN 0.804 nan 8.150 nan 0.000 0.496 28 I N -1.196 119.377 120.570 0.005 0.000 2.836 28 I HA 0.461 4.631 4.170 0.001 0.000 0.285 28 I C 0.736 176.854 176.117 0.002 0.000 1.174 28 I CA -0.444 60.856 61.300 0.002 0.000 1.405 28 I CB 0.234 38.236 38.000 0.003 0.000 1.385 28 I HN 0.689 nan 8.210 nan 0.000 0.594 29 A N 5.197 128.016 122.820 -0.002 0.000 2.520 29 A HA 0.240 4.560 4.320 0.001 0.000 0.235 29 A C -1.372 176.213 177.584 0.003 0.000 1.065 29 A CA -0.819 51.217 52.037 -0.001 0.000 0.764 29 A CB -0.524 18.473 19.000 -0.005 0.000 1.002 29 A HN 0.763 nan 8.150 nan 0.000 0.502 30 P HA -0.241 nan 4.420 nan 0.000 0.215 30 P C 1.375 178.680 177.300 0.009 0.000 1.157 30 P CA 1.828 64.933 63.100 0.009 0.000 0.874 30 P CB 0.075 31.779 31.700 0.007 0.000 0.790 31 E N -0.391 119.811 120.200 0.004 0.000 2.153 31 E HA -0.105 4.245 4.350 0.001 0.000 0.194 31 E C 1.920 178.519 176.600 -0.002 0.000 0.988 31 E CA 1.295 57.696 56.400 0.002 0.000 0.811 31 E CB -1.409 28.290 29.700 -0.003 0.000 0.746 31 E HN 0.115 nan 8.360 nan 0.000 0.466 32 V N 1.997 121.908 119.914 -0.006 0.000 2.379 32 V HA -0.151 3.970 4.120 0.001 0.000 0.245 32 V C 2.700 178.792 176.094 -0.002 0.000 1.044 32 V CA 1.696 63.987 62.300 -0.015 0.000 1.036 32 V CB -0.758 31.053 31.823 -0.021 0.000 0.664 32 V HN 0.418 nan 8.190 nan 0.000 0.453 33 A N -0.419 122.409 122.820 0.014 0.000 1.933 33 A HA -0.281 4.040 4.320 0.001 0.000 0.218 33 A C 2.169 179.781 177.584 0.046 0.000 1.175 33 A CA 2.116 54.174 52.037 0.036 0.000 0.628 33 A CB -0.497 18.524 19.000 0.035 0.000 0.814 33 A HN 0.521 nan 8.150 nan 0.000 0.444 34 Q N 0.205 120.024 119.800 0.032 0.000 2.079 34 Q HA -0.079 4.261 4.340 0.001 0.000 0.200 34 Q C 2.199 178.222 176.000 0.038 0.000 0.974 34 Q CA 2.201 58.026 55.803 0.037 0.000 0.840 34 Q CB -0.476 28.277 28.738 0.025 0.000 0.898 34 Q HN 0.537 nan 8.270 nan 0.000 0.430 35 S N -0.011 115.700 115.700 0.019 0.000 2.383 35 S HA -0.094 4.377 4.470 0.001 0.000 0.227 35 S C 1.575 176.183 174.600 0.013 0.000 1.026 35 S CA 0.993 59.199 58.200 0.009 0.000 0.981 35 S CB -0.325 62.863 63.200 -0.021 0.000 0.818 35 S HN 0.385 nan 8.310 nan 0.000 0.472 36 L N 1.757 122.981 121.223 0.002 0.000 2.109 36 L HA 0.136 4.476 4.340 0.001 0.000 0.207 36 L C 2.290 179.216 176.870 0.093 0.000 1.086 36 L CA 1.498 56.326 54.840 -0.020 0.000 0.760 36 L CB -0.987 41.075 42.059 0.005 0.000 0.910 36 L HN 0.237 nan 8.230 nan 0.000 0.437 37 A N -0.939 121.970 122.820 0.148 0.000 1.898 37 A HA -0.142 4.179 4.320 0.001 0.000 0.216 37 A C 2.118 179.796 177.584 0.157 0.000 1.181 37 A CA 1.475 53.633 52.037 0.201 0.000 0.620 37 A CB -0.455 18.624 19.000 0.132 0.000 0.819 37 A HN 0.471 nan 8.150 nan 0.000 0.442 38 E N -0.888 119.374 120.200 0.104 0.000 2.106 38 E HA -0.150 4.200 4.350 0.001 0.000 0.192 38 E C 1.707 178.354 176.600 0.079 0.000 0.984 38 E CA 0.970 57.418 56.400 0.079 0.000 0.806 38 E CB -0.497 29.240 29.700 0.062 0.000 0.750 38 E HN 0.697 nan 8.360 nan 0.000 0.458 39 F N 0.783 120.677 119.950 -0.094 0.000 2.102 39 F HA -0.197 4.330 4.527 0.000 0.000 0.298 39 F C 1.973 177.688 175.800 -0.141 0.000 1.105 39 F CA 1.166 59.061 58.000 -0.175 0.000 1.239 39 F CB -0.318 38.479 39.000 -0.337 0.000 0.991 39 F HN -0.124 nan 8.300 nan 0.000 0.474 40 F N 0.668 120.613 119.950 -0.008 0.000 2.234 40 F HA -0.030 4.497 4.527 0.000 0.000 0.299 40 F C 2.576 178.302 175.800 -0.124 0.000 1.087 40 F CA 0.902 58.831 58.000 -0.118 0.000 1.340 40 F CB -1.553 37.459 39.000 0.020 0.000 1.031 40 F HN 0.090 nan 8.300 nan 0.000 0.500 41 A N 0.169 123.048 122.820 0.098 0.000 1.933 41 A HA -0.142 4.179 4.320 0.001 0.000 0.218 41 A C 2.319 179.894 177.584 -0.015 0.000 1.175 41 A CA 2.015 54.079 52.037 0.045 0.000 0.628 41 A CB -1.344 17.684 19.000 0.046 0.000 0.814 41 A HN 0.279 nan 8.150 nan 0.000 0.444 42 V N -2.573 117.297 119.914 -0.073 0.000 2.809 42 V HA -0.023 4.098 4.120 0.001 0.000 0.256 42 V C 2.005 178.026 176.094 -0.123 0.000 1.080 42 V CA 1.597 63.841 62.300 -0.093 0.000 1.102 42 V CB -0.722 31.040 31.823 -0.101 0.000 0.705 42 V HN 0.425 nan 8.190 nan 0.000 0.475 43 L N 0.794 121.915 121.223 -0.171 0.000 2.418 43 L HA 0.333 4.673 4.340 0.001 0.000 0.218 43 L C 2.107 178.958 176.870 -0.031 0.000 1.125 43 L CA 0.711 55.475 54.840 -0.127 0.000 0.835 43 L CB -0.398 41.564 42.059 -0.162 0.000 0.953 43 L HN 0.398 nan 8.230 nan 0.000 0.454 44 A N 0.163 122.975 122.820 -0.014 0.000 3.051 44 A HA 0.074 4.394 4.320 0.001 0.000 0.257 44 A C -0.319 177.264 177.584 -0.001 0.000 1.785 44 A CA 0.177 52.216 52.037 0.004 0.000 1.420 44 A CB -0.672 18.335 19.000 0.012 0.000 1.063 44 A HN 0.190 nan 8.150 nan 0.000 0.630 45 D N 0.900 121.298 120.400 -0.004 0.000 2.602 45 D HA 0.302 4.942 4.640 0.001 0.000 0.245 45 D C -2.458 173.844 176.300 0.003 0.000 1.325 45 D CA -1.450 52.547 54.000 -0.005 0.000 0.952 45 D CB 2.088 42.878 40.800 -0.017 0.000 1.317 45 D HN -0.002 nan 8.370 nan 0.000 0.577 46 P HA -0.096 nan 4.420 nan 0.000 0.216 46 P C 1.065 178.370 177.300 0.008 0.000 1.153 46 P CA 0.882 63.990 63.100 0.014 0.000 0.858 46 P CB 0.455 32.162 31.700 0.012 0.000 0.789 47 N N -0.872 117.828 118.700 -0.000 0.000 2.188 47 N HA -0.086 4.654 4.740 0.001 0.000 0.184 47 N C 1.745 177.243 175.510 -0.019 0.000 1.018 47 N CA 1.016 54.062 53.050 -0.007 0.000 0.858 47 N CB -0.459 38.024 38.487 -0.007 0.000 0.989 47 N HN 0.179 nan 8.380 nan 0.000 0.426 48 R N 0.483 120.969 120.500 -0.023 0.000 2.075 48 R HA 0.071 4.411 4.340 0.001 0.000 0.232 48 R C 2.235 178.515 176.300 -0.033 0.000 1.126 48 R CA 0.693 56.771 56.100 -0.037 0.000 0.963 48 R CB -0.358 29.918 30.300 -0.041 0.000 0.858 48 R HN 0.194 nan 8.270 nan 0.000 0.435 49 L N 0.347 121.568 121.223 -0.004 0.000 2.131 49 L HA -0.166 4.174 4.340 0.001 0.000 0.210 49 L C 2.537 179.410 176.870 0.005 0.000 1.092 49 L CA 1.295 56.151 54.840 0.027 0.000 0.759 49 L CB -0.375 41.739 42.059 0.091 0.000 0.903 49 L HN 0.175 nan 8.230 nan 0.000 0.435 50 R N 0.004 120.506 120.500 0.002 0.000 2.081 50 R HA -0.125 4.215 4.340 0.001 0.000 0.235 50 R C 2.285 178.560 176.300 -0.041 0.000 1.131 50 R CA 1.160 57.258 56.100 -0.004 0.000 0.960 50 R CB -0.427 29.872 30.300 -0.002 0.000 0.856 50 R HN 0.349 nan 8.270 nan 0.000 0.436 51 L N 0.682 121.872 121.223 -0.055 0.000 2.056 51 L HA -0.153 4.188 4.340 0.001 0.000 0.207 51 L C 2.423 179.229 176.870 -0.106 0.000 1.078 51 L CA 1.092 55.888 54.840 -0.073 0.000 0.749 51 L CB -0.375 41.638 42.059 -0.077 0.000 0.901 51 L HN 0.187 nan 8.230 nan 0.000 0.433 52 L N -0.461 120.676 121.223 -0.144 0.000 2.131 52 L HA -0.180 4.160 4.340 0.001 0.000 0.210 52 L C 2.862 179.476 176.870 -0.427 0.000 1.092 52 L CA 1.443 56.134 54.840 -0.247 0.000 0.759 52 L CB -0.717 41.185 42.059 -0.261 0.000 0.903 52 L HN 0.416 nan 8.230 nan 0.000 0.435 53 S N 0.039 115.508 115.700 -0.386 0.000 2.419 53 S HA -0.145 4.326 4.470 0.001 0.000 0.233 53 S C 1.882 176.389 174.600 -0.155 0.000 1.016 53 S CA 0.887 58.887 58.200 -0.333 0.000 0.974 53 S CB -0.427 62.767 63.200 -0.010 0.000 0.786 53 S HN 0.384 nan 8.310 nan 0.000 0.492 54 L N 0.375 121.532 121.223 -0.110 0.000 2.068 54 L HA 0.169 4.510 4.340 0.001 0.000 0.204 54 L C 2.539 179.378 176.870 -0.052 0.000 1.076 54 L CA 0.849 55.658 54.840 -0.053 0.000 0.753 54 L CB -0.449 41.590 42.059 -0.033 0.000 0.910 54 L HN 0.285 nan 8.230 nan 0.000 0.439 55 L N -0.272 120.909 121.223 -0.070 0.000 2.275 55 L HA -0.134 4.206 4.340 0.001 0.000 0.215 55 L C 2.688 179.523 176.870 -0.059 0.000 1.119 55 L CA 0.716 55.534 54.840 -0.037 0.000 0.790 55 L CB -0.681 41.367 42.059 -0.018 0.000 0.919 55 L HN 0.240 nan 8.230 nan 0.000 0.443 56 A N -0.244 122.498 122.820 -0.130 0.000 2.067 56 A HA -0.109 4.211 4.320 0.001 0.000 0.219 56 A C 2.343 179.915 177.584 -0.020 0.000 1.158 56 A CA 0.982 52.956 52.037 -0.104 0.000 0.661 56 A CB -0.215 18.664 19.000 -0.201 0.000 0.801 56 A HN 0.264 nan 8.150 nan 0.000 0.452 57 R N -0.987 119.505 120.500 -0.014 0.000 2.156 57 R HA 0.169 4.509 4.340 0.001 0.000 0.207 57 R C 0.330 176.634 176.300 0.008 0.000 1.040 57 R CA 1.051 57.157 56.100 0.011 0.000 1.013 57 R CB -0.266 30.043 30.300 0.014 0.000 0.931 57 R HN 0.454 nan 8.270 nan 0.000 0.465 58 S N 0.252 115.954 115.700 0.004 0.000 2.597 58 S HA 0.070 4.540 4.470 0.001 0.000 0.274 58 S C -1.665 172.947 174.600 0.021 0.000 1.132 58 S CA -0.864 57.339 58.200 0.004 0.000 0.835 58 S CB 1.327 64.525 63.200 -0.003 0.000 1.092 58 S HN 0.268 nan 8.310 nan 0.000 0.457 59 E N 3.059 123.270 120.200 0.018 0.000 2.404 59 E HA 0.576 4.927 4.350 0.001 0.000 0.261 59 E C -0.787 175.885 176.600 0.119 0.000 1.074 59 E CA -0.390 56.053 56.400 0.073 0.000 0.917 59 E CB 0.531 30.258 29.700 0.045 0.000 0.965 59 E HN 0.523 nan 8.360 nan 0.000 0.433 60 L N 1.494 122.860 121.223 0.237 0.000 2.465 60 L HA 0.363 4.703 4.340 0.001 0.000 0.257 60 L C -0.249 176.828 176.870 0.345 0.000 0.988 60 L CA -1.354 53.651 54.840 0.276 0.000 0.827 60 L CB 2.034 44.174 42.059 0.136 0.000 1.397 60 L HN 0.908 nan 8.230 nan 0.000 0.410 61 C N -0.311 119.147 119.300 0.263 0.000 2.422 61 C HA 0.440 4.900 4.460 0.001 0.000 0.364 61 C C 1.878 176.896 174.990 0.047 0.000 1.251 61 C CA -0.699 58.348 59.018 0.049 0.000 2.441 61 C CB 0.885 28.509 27.740 -0.193 0.000 2.393 61 C HN 0.656 nan 8.230 nan 0.000 0.606 62 V N 2.900 122.826 119.914 0.021 0.000 2.392 62 V HA -0.083 4.037 4.120 0.001 0.000 0.249 62 V C 2.709 178.783 176.094 -0.032 0.000 1.059 62 V CA 2.755 65.031 62.300 -0.041 0.000 1.051 62 V CB -1.580 30.214 31.823 -0.049 0.000 0.658 62 V HN 1.184 nan 8.190 nan 0.000 0.455 63 G N -0.318 108.469 108.800 -0.022 0.000 2.421 63 G HA2 -0.256 3.704 3.960 0.001 0.000 0.216 63 G HA3 -0.256 3.704 3.960 0.001 0.000 0.216 63 G C 1.268 176.161 174.900 -0.012 0.000 1.171 63 G CA 1.032 46.121 45.100 -0.019 0.000 0.775 63 G HN 0.507 nan 8.290 nan 0.000 0.543 64 D N 0.603 121.002 120.400 -0.001 0.000 2.104 64 D HA -0.083 4.557 4.640 0.001 0.000 0.194 64 D C 2.688 178.990 176.300 0.003 0.000 0.994 64 D CA 0.645 54.652 54.000 0.012 0.000 0.830 64 D CB -0.270 40.556 40.800 0.043 0.000 0.959 64 D HN 0.296 nan 8.370 nan 0.000 0.452 65 L N 0.883 122.104 121.223 -0.005 0.000 2.017 65 L HA -0.164 4.176 4.340 0.001 0.000 0.208 65 L C 2.675 179.528 176.870 -0.028 0.000 1.073 65 L CA 1.172 55.998 54.840 -0.023 0.000 0.745 65 L CB -0.470 41.558 42.059 -0.052 0.000 0.894 65 L HN -0.032 nan 8.230 nan 0.000 0.432 66 A N -0.458 122.344 122.820 -0.030 0.000 1.883 66 A HA -0.308 4.013 4.320 0.001 0.000 0.217 66 A C 2.273 179.848 177.584 -0.016 0.000 1.186 66 A CA 2.038 54.060 52.037 -0.026 0.000 0.624 66 A CB -0.675 18.310 19.000 -0.025 0.000 0.822 66 A HN 0.497 nan 8.150 nan 0.000 0.444 67 Q N -0.776 119.017 119.800 -0.011 0.000 2.167 67 Q HA -0.082 4.258 4.340 0.001 0.000 0.202 67 Q C 2.142 178.139 176.000 -0.005 0.000 0.970 67 Q CA 1.309 57.108 55.803 -0.007 0.000 0.855 67 Q CB -0.312 28.423 28.738 -0.004 0.000 0.911 67 Q HN 0.630 nan 8.270 nan 0.000 0.438 68 A N 1.250 124.067 122.820 -0.006 0.000 1.877 68 A HA -0.156 4.165 4.320 0.001 0.000 0.216 68 A C 1.934 179.515 177.584 -0.005 0.000 1.186 68 A CA 1.599 53.634 52.037 -0.004 0.000 0.620 68 A CB -0.709 18.289 19.000 -0.004 0.000 0.822 68 A HN 0.639 nan 8.150 nan 0.000 0.443 69 I N -4.665 115.900 120.570 -0.010 0.000 3.603 69 I HA 0.431 4.602 4.170 0.001 0.000 0.297 69 I C 1.247 177.360 176.117 -0.007 0.000 1.269 69 I CA 0.706 62.001 61.300 -0.009 0.000 1.361 69 I CB -0.131 37.860 38.000 -0.014 0.000 1.063 69 I HN 0.431 nan 8.210 nan 0.000 0.448 70 G N 2.347 111.142 108.800 -0.008 0.000 2.165 70 G HA2 -0.162 3.798 3.960 0.001 0.000 0.226 70 G HA3 -0.162 3.798 3.960 0.001 0.000 0.226 70 G C 0.041 174.937 174.900 -0.008 0.000 1.035 70 G CA 0.127 45.223 45.100 -0.006 0.000 0.744 70 G HN 0.746 nan 8.290 nan 0.000 0.501 71 V N -2.685 117.223 119.914 -0.010 0.000 3.181 71 V HA 0.976 5.097 4.120 0.001 0.000 0.314 71 V C 0.809 176.896 176.094 -0.013 0.000 1.173 71 V CA -0.142 62.152 62.300 -0.010 0.000 1.052 71 V CB 1.442 33.259 31.823 -0.010 0.000 1.123 71 V HN 1.490 nan 8.190 nan 0.000 0.454 72 S N -0.677 115.016 115.700 -0.012 0.000 2.592 72 S HA 0.292 4.763 4.470 0.001 0.000 0.271 72 S C 0.697 175.287 174.600 -0.017 0.000 1.326 72 S CA 0.246 58.438 58.200 -0.014 0.000 1.024 72 S CB 0.791 63.982 63.200 -0.014 0.000 0.921 72 S HN 0.828 nan 8.310 nan 0.000 0.527 73 E N 1.509 121.698 120.200 -0.018 0.000 2.118 73 E HA -0.123 4.228 4.350 0.001 0.000 0.195 73 E C 2.075 178.661 176.600 -0.023 0.000 0.992 73 E CA 1.470 57.856 56.400 -0.024 0.000 0.804 73 E CB -0.247 29.442 29.700 -0.019 0.000 0.741 73 E HN 0.730 nan 8.360 nan 0.000 0.458 74 S N 0.657 116.348 115.700 -0.015 0.000 2.370 74 S HA -0.199 4.272 4.470 0.001 0.000 0.226 74 S C 2.087 176.693 174.600 0.010 0.000 1.033 74 S CA 1.013 59.209 58.200 -0.008 0.000 1.011 74 S CB -0.189 63.002 63.200 -0.014 0.000 0.852 74 S HN 0.399 nan 8.310 nan 0.000 0.457 75 A N 1.548 124.371 122.820 0.004 0.000 1.877 75 A HA -0.083 4.237 4.320 0.001 0.000 0.216 75 A C 2.467 180.072 177.584 0.034 0.000 1.186 75 A CA 1.867 53.921 52.037 0.028 0.000 0.620 75 A CB -1.125 17.879 19.000 0.008 0.000 0.822 75 A HN 0.538 nan 8.150 nan 0.000 0.443 76 V N -2.567 117.337 119.914 -0.018 0.000 2.427 76 V HA -0.149 3.971 4.120 0.001 0.000 0.248 76 V C 2.341 178.371 176.094 -0.106 0.000 1.051 76 V CA 2.496 64.756 62.300 -0.067 0.000 1.048 76 V CB -1.220 30.548 31.823 -0.091 0.000 0.666 76 V HN 0.453 nan 8.190 nan 0.000 0.456 77 S N 0.336 115.991 115.700 -0.074 0.000 2.368 77 S HA -0.306 4.165 4.470 0.001 0.000 0.225 77 S C 2.103 176.678 174.600 -0.041 0.000 1.030 77 S CA 1.997 60.145 58.200 -0.086 0.000 0.999 77 S CB -0.671 62.507 63.200 -0.037 0.000 0.844 77 S HN 0.933 nan 8.310 nan 0.000 0.459 78 H N 1.032 120.059 119.070 -0.072 0.000 2.321 78 H HA -0.008 4.548 4.556 0.001 0.000 0.300 78 H C 2.186 177.481 175.328 -0.055 0.000 1.087 78 H CA 2.377 58.394 56.048 -0.051 0.000 1.319 78 H CB -0.451 29.287 29.762 -0.039 0.000 1.379 78 H HN 0.499 nan 8.280 nan 0.000 0.501 79 Q N -0.127 119.556 119.800 -0.196 0.000 2.124 79 Q HA -0.094 4.246 4.340 0.001 0.000 0.202 79 Q C 2.546 178.419 176.000 -0.210 0.000 0.977 79 Q CA 1.457 57.117 55.803 -0.238 0.000 0.850 79 Q CB -0.000 28.668 28.738 -0.116 0.000 0.901 79 Q HN 0.486 nan 8.270 nan 0.000 0.429 80 L N 0.347 121.445 121.223 -0.208 0.000 2.141 80 L HA -0.151 4.189 4.340 0.001 0.000 0.209 80 L C 2.651 179.461 176.870 -0.100 0.000 1.094 80 L CA 0.837 55.545 54.840 -0.220 0.000 0.763 80 L CB -0.398 41.361 42.059 -0.501 0.000 0.908 80 L HN 0.210 nan 8.230 nan 0.000 0.437 81 R N 0.034 120.468 120.500 -0.111 0.000 2.083 81 R HA -0.176 4.165 4.340 0.001 0.000 0.237 81 R C 2.404 178.671 176.300 -0.055 0.000 1.137 81 R CA 2.031 58.098 56.100 -0.055 0.000 0.951 81 R CB -0.103 30.157 30.300 -0.067 0.000 0.851 81 R HN 0.257 nan 8.270 nan 0.000 0.434 82 S N 1.000 116.623 115.700 -0.127 0.000 2.356 82 S HA -0.100 4.370 4.470 0.001 0.000 0.223 82 S C 1.931 176.507 174.600 -0.039 0.000 1.032 82 S CA 1.180 59.323 58.200 -0.095 0.000 1.005 82 S CB -0.207 62.903 63.200 -0.150 0.000 0.867 82 S HN 0.290 nan 8.310 nan 0.000 0.449 83 L N 0.914 122.113 121.223 -0.040 0.000 2.131 83 L HA -0.082 4.259 4.340 0.001 0.000 0.210 83 L C 2.739 179.646 176.870 0.062 0.000 1.092 83 L CA 1.084 55.927 54.840 0.004 0.000 0.759 83 L CB -0.408 41.647 42.059 -0.007 0.000 0.903 83 L HN 0.226 nan 8.230 nan 0.000 0.435 84 R N -0.189 120.365 120.500 0.089 0.000 2.066 84 R HA -0.149 4.191 4.340 0.001 0.000 0.232 84 R C 2.048 178.406 176.300 0.096 0.000 1.131 84 R CA 1.601 57.785 56.100 0.140 0.000 0.955 84 R CB -0.444 29.970 30.300 0.190 0.000 0.851 84 R HN 0.468 nan 8.270 nan 0.000 0.432 85 N N 0.645 119.382 118.700 0.063 0.000 2.309 85 N HA -0.089 4.652 4.740 0.001 0.000 0.182 85 N C 1.313 176.851 175.510 0.047 0.000 1.018 85 N CA 0.420 53.499 53.050 0.049 0.000 0.876 85 N CB 0.145 38.650 38.487 0.030 0.000 0.972 85 N HN 0.131 nan 8.380 nan 0.000 0.434 86 L N 0.502 121.753 121.223 0.047 0.000 2.591 86 L HA 0.194 4.534 4.340 0.001 0.000 0.228 86 L C 0.325 177.248 176.870 0.088 0.000 1.133 86 L CA 0.099 54.972 54.840 0.056 0.000 0.880 86 L CB -0.019 42.060 42.059 0.034 0.000 1.033 86 L HN 0.127 nan 8.230 nan 0.000 0.450 87 R N -0.756 119.795 120.500 0.084 0.000 3.641 87 R HA -0.203 4.138 4.340 0.001 0.000 0.286 87 R C 0.862 177.234 176.300 0.120 0.000 1.153 87 R CA 0.315 56.470 56.100 0.091 0.000 0.775 87 R CB -2.034 28.310 30.300 0.073 0.000 1.215 87 R HN 0.390 nan 8.270 nan 0.000 0.474 88 L N -0.407 120.885 121.223 0.115 0.000 2.408 88 L HA 0.136 4.477 4.340 0.001 0.000 0.215 88 L C 0.993 177.925 176.870 0.103 0.000 1.081 88 L CA 0.549 55.459 54.840 0.117 0.000 0.840 88 L CB 0.704 42.805 42.059 0.069 0.000 1.002 88 L HN 0.162 nan 8.230 nan 0.000 0.468 89 V N -3.902 116.084 119.914 0.120 0.000 3.040 89 V HA 0.823 4.943 4.120 0.001 0.000 0.312 89 V C -0.398 175.803 176.094 0.179 0.000 1.115 89 V CA -0.555 61.841 62.300 0.160 0.000 0.998 89 V CB 1.803 33.761 31.823 0.225 0.000 1.042 89 V HN 0.104 nan 8.190 nan 0.000 0.433 90 S N 1.618 117.411 115.700 0.155 0.000 2.740 90 S HA 0.973 5.443 4.470 0.001 0.000 0.300 90 S C -0.969 173.637 174.600 0.010 0.000 1.147 90 S CA -0.428 57.810 58.200 0.065 0.000 0.871 90 S CB 1.932 65.110 63.200 -0.036 0.000 1.173 90 S HN 2.124 nan 8.310 nan 0.000 0.510 91 Y N -1.375 118.784 120.300 -0.235 0.000 2.655 91 Y HA 0.857 5.408 4.550 0.000 0.000 0.336 91 Y C -0.787 175.000 175.900 -0.189 0.000 1.154 91 Y CA -1.190 56.672 58.100 -0.397 0.000 1.055 91 Y CB 1.172 39.107 38.460 -0.874 0.000 1.295 91 Y HN 1.056 nan 8.280 nan 0.000 0.465 92 R N 1.262 121.743 120.500 -0.031 0.000 2.707 92 R HA 0.522 4.862 4.340 0.001 0.000 0.272 92 R C -1.855 174.522 176.300 0.128 0.000 1.011 92 R CA -1.042 55.048 56.100 -0.017 0.000 0.893 92 R CB 2.099 32.398 30.300 -0.001 0.000 1.233 92 R HN 0.900 nan 8.270 nan 0.000 0.464 93 K N 2.460 122.921 120.400 0.102 0.000 2.234 93 K HA 0.234 4.554 4.320 0.001 0.000 0.277 93 K C -0.716 175.971 176.600 0.145 0.000 1.038 93 K CA -0.720 55.638 56.287 0.118 0.000 0.888 93 K CB 1.593 34.141 32.500 0.079 0.000 1.091 93 K HN 0.287 nan 8.250 nan 0.000 0.467 94 Q N 2.237 122.176 119.800 0.233 0.000 2.558 94 Q HA 0.232 4.572 4.340 0.001 0.000 0.252 94 Q C 0.343 176.487 176.000 0.240 0.000 1.015 94 Q CA 0.094 56.055 55.803 0.263 0.000 0.720 94 Q CB 1.478 30.462 28.738 0.409 0.000 1.215 94 Q HN 0.969 nan 8.270 nan 0.000 0.500 95 G N 3.433 112.309 108.800 0.127 0.000 2.536 95 G HA2 -0.379 3.581 3.960 0.001 0.000 0.277 95 G HA3 -0.379 3.581 3.960 0.001 0.000 0.277 95 G C 0.282 175.190 174.900 0.014 0.000 1.155 95 G CA 0.299 45.449 45.100 0.083 0.000 0.960 95 G HN 0.626 nan 8.290 nan 0.000 0.544 96 R N 0.680 121.138 120.500 -0.070 0.000 2.515 96 R HA 0.425 4.766 4.340 0.001 0.000 0.294 96 R C 0.192 176.182 176.300 -0.515 0.000 1.021 96 R CA -0.011 55.931 56.100 -0.264 0.000 1.081 96 R CB 0.013 30.119 30.300 -0.323 0.000 1.263 96 R HN 0.632 nan 8.270 nan 0.000 0.557 97 H N -0.387 118.657 119.070 -0.044 0.000 2.895 97 H HA 0.360 4.917 4.556 0.000 0.000 0.373 97 H C -1.045 174.123 175.328 -0.267 0.000 1.174 97 H CA -0.988 54.938 56.048 -0.203 0.000 1.144 97 H CB 2.590 32.135 29.762 -0.362 0.000 1.793 97 H HN -0.157 nan 8.280 nan 0.000 0.551 98 V N 3.015 122.815 119.914 -0.189 0.000 2.398 98 V HA 0.218 4.338 4.120 0.001 0.000 0.286 98 V C -0.903 175.025 176.094 -0.276 0.000 1.026 98 V CA -0.547 61.672 62.300 -0.136 0.000 0.868 98 V CB 0.603 32.387 31.823 -0.065 0.000 0.982 98 V HN 0.514 nan 8.190 nan 0.000 0.443 99 Y N 3.703 124.061 120.300 0.097 0.000 2.377 99 Y HA 0.609 5.160 4.550 0.000 0.000 0.339 99 Y C -0.309 175.632 175.900 0.068 0.000 1.011 99 Y CA -0.744 57.426 58.100 0.115 0.000 1.093 99 Y CB 1.497 40.004 38.460 0.078 0.000 1.201 99 Y HN 0.508 nan 8.280 nan 0.000 0.455 100 Y N 2.515 122.947 120.300 0.221 0.000 2.419 100 Y HA 0.475 5.025 4.550 0.000 0.000 0.328 100 Y C 0.067 176.044 175.900 0.128 0.000 1.162 100 Y CA -0.631 57.570 58.100 0.169 0.000 1.174 100 Y CB 1.498 40.020 38.460 0.103 0.000 1.228 100 Y HN 0.500 nan 8.280 nan 0.000 0.473 101 Q N 1.461 121.397 119.800 0.228 0.000 2.511 101 Q HA 0.475 4.816 4.340 0.001 0.000 0.289 101 Q C -1.771 174.296 176.000 0.110 0.000 1.021 101 Q CA -1.057 54.825 55.803 0.131 0.000 0.785 101 Q CB 1.988 30.772 28.738 0.076 0.000 1.472 101 Q HN 0.633 nan 8.270 nan 0.000 0.411 102 L N 1.828 123.088 121.223 0.061 0.000 2.456 102 L HA -0.018 4.323 4.340 0.001 0.000 0.272 102 L C 1.636 178.541 176.870 0.058 0.000 1.189 102 L CA -0.026 54.844 54.840 0.049 0.000 0.846 102 L CB 0.326 42.391 42.059 0.009 0.000 1.111 102 L HN 0.852 nan 8.230 nan 0.000 0.475 103 Q N 2.111 121.955 119.800 0.073 0.000 2.133 103 Q HA -0.204 4.136 4.340 0.001 0.000 0.208 103 Q C -0.273 175.759 176.000 0.052 0.000 0.991 103 Q CA 2.328 58.171 55.803 0.066 0.000 0.867 103 Q CB 0.118 28.906 28.738 0.084 0.000 0.911 103 Q HN 0.872 nan 8.270 nan 0.000 0.417 104 D N -4.584 115.852 120.400 0.061 0.000 2.665 104 D HA 0.087 4.728 4.640 0.001 0.000 0.287 104 D C 0.110 176.430 176.300 0.035 0.000 1.266 104 D CA -0.582 53.449 54.000 0.051 0.000 0.830 104 D CB -0.440 40.406 40.800 0.076 0.000 1.356 104 D HN 0.023 nan 8.370 nan 0.000 0.437 105 H N -0.879 118.130 119.070 -0.102 0.000 2.491 105 H HA -0.085 4.471 4.556 0.000 0.000 0.290 105 H C 0.797 176.074 175.328 -0.085 0.000 1.050 105 H CA 1.329 57.311 56.048 -0.111 0.000 1.309 105 H CB 0.284 29.944 29.762 -0.170 0.000 1.392 105 H HN 0.406 nan 8.280 nan 0.000 0.554 106 H N 0.025 119.150 119.070 0.091 0.000 2.387 106 H HA -0.114 4.443 4.556 0.001 0.000 0.299 106 H C 2.428 177.786 175.328 0.050 0.000 1.090 106 H CA 1.002 57.089 56.048 0.065 0.000 1.332 106 H CB 0.280 30.060 29.762 0.031 0.000 1.386 106 H HN 0.336 nan 8.280 nan 0.000 0.516 107 I N 0.487 121.158 120.570 0.168 0.000 2.226 107 I HA -0.185 3.985 4.170 0.001 0.000 0.245 107 I C 2.647 178.832 176.117 0.113 0.000 1.100 107 I CA 0.644 62.049 61.300 0.175 0.000 1.374 107 I CB -1.107 36.982 38.000 0.148 0.000 1.057 107 I HN 0.017 nan 8.210 nan 0.000 0.413 108 V N 1.518 121.414 119.914 -0.031 0.000 2.255 108 V HA -0.272 3.848 4.120 0.001 0.000 0.247 108 V C 2.850 178.927 176.094 -0.028 0.000 1.051 108 V CA 2.008 64.252 62.300 -0.093 0.000 1.018 108 V CB -1.224 30.376 31.823 -0.372 0.000 0.641 108 V HN 0.460 nan 8.190 nan 0.000 0.445 109 A N 0.747 123.496 122.820 -0.120 0.000 1.898 109 A HA -0.139 4.181 4.320 0.001 0.000 0.216 109 A C 2.138 179.785 177.584 0.105 0.000 1.181 109 A CA 2.087 54.133 52.037 0.015 0.000 0.620 109 A CB -0.573 18.479 19.000 0.086 0.000 0.819 109 A HN 0.644 nan 8.150 nan 0.000 0.442 110 L N -2.742 118.577 121.223 0.160 0.000 2.141 110 L HA -0.032 4.308 4.340 0.001 0.000 0.209 110 L C 2.347 179.325 176.870 0.180 0.000 1.094 110 L CA 2.214 57.171 54.840 0.195 0.000 0.763 110 L CB -1.369 40.860 42.059 0.283 0.000 0.908 110 L HN 0.355 nan 8.230 nan 0.000 0.437 111 Y N 0.834 121.188 120.300 0.090 0.000 2.145 111 Y HA -0.204 4.346 4.550 0.000 0.000 0.286 111 Y C 2.590 178.520 175.900 0.050 0.000 1.145 111 Y CA 2.064 60.203 58.100 0.066 0.000 1.148 111 Y CB -0.413 38.071 38.460 0.041 0.000 0.981 111 Y HN 0.327 nan 8.280 nan 0.000 0.507 112 Q N -0.010 119.757 119.800 -0.055 0.000 2.084 112 Q HA -0.191 4.149 4.340 0.001 0.000 0.202 112 Q C 2.026 177.959 176.000 -0.111 0.000 0.978 112 Q CA 1.431 57.154 55.803 -0.132 0.000 0.844 112 Q CB -0.258 28.501 28.738 0.035 0.000 0.898 112 Q HN 0.561 nan 8.270 nan 0.000 0.426 113 N N 0.296 118.978 118.700 -0.030 0.000 2.244 113 N HA -0.084 4.657 4.740 0.001 0.000 0.183 113 N C 1.668 177.172 175.510 -0.010 0.000 1.016 113 N CA 1.086 54.136 53.050 -0.000 0.000 0.866 113 N CB 0.016 38.525 38.487 0.036 0.000 0.980 113 N HN 0.204 nan 8.380 nan 0.000 0.430 114 A N 1.217 124.010 122.820 -0.046 0.000 1.873 114 A HA -0.087 4.234 4.320 0.001 0.000 0.215 114 A C 2.199 179.750 177.584 -0.055 0.000 1.186 114 A CA 0.813 52.829 52.037 -0.034 0.000 0.616 114 A CB -0.650 18.327 19.000 -0.039 0.000 0.823 114 A HN 0.192 nan 8.150 nan 0.000 0.442 115 L N 0.213 121.315 121.223 -0.203 0.000 2.046 115 L HA -0.156 4.185 4.340 0.001 0.000 0.208 115 L C 1.622 178.431 176.870 -0.102 0.000 1.077 115 L CA 2.368 57.086 54.840 -0.205 0.000 0.747 115 L CB -0.741 41.087 42.059 -0.385 0.000 0.896 115 L HN 0.340 nan 8.230 nan 0.000 0.432 116 D N -1.612 118.743 120.400 -0.074 0.000 2.117 116 D HA -0.246 4.394 4.640 0.001 0.000 0.197 116 D C 2.035 178.333 176.300 -0.004 0.000 0.987 116 D CA 1.566 55.548 54.000 -0.030 0.000 0.829 116 D CB -0.158 40.637 40.800 -0.008 0.000 0.961 116 D HN 0.569 nan 8.370 nan 0.000 0.460 117 H N 0.832 119.867 119.070 -0.058 0.000 2.319 117 H HA -0.020 4.537 4.556 0.001 0.000 0.299 117 H C 2.011 177.310 175.328 -0.047 0.000 1.092 117 H CA 1.277 57.297 56.048 -0.047 0.000 1.302 117 H CB -0.476 29.257 29.762 -0.049 0.000 1.373 117 H HN 0.052 nan 8.280 nan 0.000 0.497 118 L N 0.352 121.485 121.223 -0.149 0.000 2.549 118 L HA -0.098 4.242 4.340 0.001 0.000 0.230 118 L C 0.968 177.742 176.870 -0.160 0.000 1.162 118 L CA 0.342 55.071 54.840 -0.186 0.000 0.834 118 L CB -0.301 41.716 42.059 -0.071 0.000 0.947 118 L HN 0.408 nan 8.230 nan 0.000 0.452 119 Q N -0.163 119.558 119.800 -0.133 0.000 2.364 119 Q HA 0.232 4.572 4.340 0.001 0.000 0.204 119 Q C 0.304 176.246 176.000 -0.097 0.000 1.002 119 Q CA -0.346 55.401 55.803 -0.093 0.000 1.012 119 Q CB 0.789 29.491 28.738 -0.061 0.000 1.188 119 Q HN 0.286 nan 8.270 nan 0.000 0.522 120 E N -0.441 119.720 120.200 -0.064 0.000 3.884 120 E HA 0.240 4.590 4.350 0.001 0.000 0.434 120 E C 0.081 176.658 176.600 -0.038 0.000 0.672 120 E CA -0.624 55.744 56.400 -0.053 0.000 2.669 120 E CB -0.326 29.351 29.700 -0.039 0.000 2.107 120 E HN 0.452 nan 8.360 nan 0.000 0.613 121 C N 0.000 119.285 119.300 -0.025 0.000 2.653 121 C HA 0.000 4.460 4.460 0.001 0.000 0.325 121 C CA 0.000 59.009 59.018 -0.015 0.000 1.963 121 C CB 0.000 27.734 27.740 -0.011 0.000 2.134 121 C HN 0.000 nan 8.230 nan 0.000 0.568