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 2iyg_1_A DATA FIRST_RESID 13 DATA SEQUENCE GSDLVSCSYR SLAAPDLTLR DLLDIVETSQ AHNARAQLTG ALFYSQGVFF DATA SEQUENCE QWLEGRPAAV AEVMTHIQRD RRHSNVEILA EEPIAKRRFA GWHMQLSCSE DATA SEQUENCE ADMRSLGLA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 13 G C 0.000 174.920 174.900 0.033 0.000 0.946 13 G CA 0.000 45.120 45.100 0.034 0.000 0.502 14 S N -0.475 115.240 115.700 0.026 0.000 2.422 14 S HA -0.146 4.323 4.470 -0.001 0.000 0.248 14 S C 0.997 175.613 174.600 0.026 0.000 1.069 14 S CA 2.590 60.804 58.200 0.024 0.000 1.214 14 S CB -0.467 nan 63.200 nan 0.000 1.122 14 S HN 0.637 nan 8.310 nan 0.000 0.432 15 D N 1.115 121.531 120.400 0.026 0.000 2.396 15 D HA 0.583 5.222 4.640 -0.001 0.000 0.225 15 D C -1.463 174.856 176.300 0.032 0.000 1.121 15 D CA -0.249 53.767 54.000 0.025 0.000 0.853 15 D CB 0.781 41.593 40.800 0.021 0.000 1.043 15 D HN 0.131 nan 8.370 nan 0.000 0.500 16 L N 3.429 124.673 121.223 0.035 0.000 2.408 16 L HA 0.547 4.886 4.340 -0.001 0.000 0.268 16 L C -0.750 176.140 176.870 0.033 0.000 0.986 16 L CA -0.988 53.879 54.840 0.045 0.000 0.820 16 L CB 2.085 44.182 42.059 0.063 0.000 1.303 16 L HN 0.096 nan 8.230 nan 0.000 0.411 17 V N 1.960 121.887 119.914 0.022 0.000 3.007 17 V HA 0.840 4.959 4.120 -0.001 0.000 0.311 17 V C -0.662 175.394 176.094 -0.063 0.000 1.120 17 V CA -0.320 61.971 62.300 -0.015 0.000 0.980 17 V CB 2.769 34.580 31.823 -0.020 0.000 1.033 17 V HN 0.907 nan 8.190 nan 0.000 0.429 18 S N 3.852 119.454 115.700 -0.164 0.000 2.568 18 S HA 0.712 5.181 4.470 -0.001 0.000 0.302 18 S C -0.812 173.556 174.600 -0.388 0.000 1.082 18 S CA -0.623 57.328 58.200 -0.415 0.000 1.009 18 S CB 1.541 64.223 63.200 -0.865 0.000 1.069 18 S HN 1.062 nan 8.310 nan 0.000 0.500 19 C N 2.301 121.345 119.300 -0.426 0.000 2.482 19 C HA 0.836 5.295 4.460 -0.001 0.000 0.317 19 C C -0.432 174.421 174.990 -0.227 0.000 1.197 19 C CA -0.082 58.797 59.018 -0.232 0.000 1.432 19 C CB 0.728 28.426 27.740 -0.071 0.000 2.062 19 C HN 0.969 nan 8.230 nan 0.000 0.471 20 S N 3.786 119.427 115.700 -0.098 0.000 2.521 20 S HA 0.853 5.322 4.470 -0.001 0.000 0.295 20 S C -1.397 173.306 174.600 0.172 0.000 1.098 20 S CA -0.383 57.831 58.200 0.023 0.000 0.999 20 S CB 1.415 64.656 63.200 0.069 0.000 1.034 20 S HN 0.844 nan 8.310 nan 0.000 0.483 21 Y N 0.297 120.677 120.300 0.133 0.000 2.597 21 Y HA 0.727 5.276 4.550 -0.001 0.000 0.340 21 Y C -0.981 175.022 175.900 0.171 0.000 1.097 21 Y CA -1.257 56.911 58.100 0.114 0.000 1.037 21 Y CB 1.124 39.613 38.460 0.049 0.000 1.305 21 Y HN 0.562 nan 8.280 nan 0.000 0.463 22 R N 2.616 123.277 120.500 0.269 0.000 2.494 22 R HA 0.734 5.073 4.340 -0.001 0.000 0.305 22 R C -1.270 175.122 176.300 0.153 0.000 0.959 22 R CA -0.207 55.899 56.100 0.010 0.000 0.864 22 R CB 1.802 31.993 30.300 -0.182 0.000 1.159 22 R HN 1.104 nan 8.270 nan 0.000 0.446 23 S N 3.401 119.212 115.700 0.185 0.000 2.709 23 S HA 0.585 5.054 4.470 -0.001 0.000 0.302 23 S C -1.110 173.573 174.600 0.138 0.000 1.127 23 S CA -0.959 57.327 58.200 0.143 0.000 0.905 23 S CB 1.579 64.838 63.200 0.099 0.000 1.151 23 S HN 0.334 nan 8.310 nan 0.000 0.510 24 L N 1.811 123.102 121.223 0.113 0.000 2.287 24 L HA 0.707 5.046 4.340 -0.001 0.000 0.287 24 L C 0.657 177.669 176.870 0.236 0.000 1.022 24 L CA -0.729 54.175 54.840 0.107 0.000 0.814 24 L CB 0.770 42.852 42.059 0.038 0.000 1.217 24 L HN 1.053 nan 8.230 nan 0.000 0.420 25 A N 3.021 125.977 122.820 0.226 0.000 2.483 25 A HA 0.591 4.910 4.320 -0.001 0.000 0.238 25 A C 0.594 178.295 177.584 0.196 0.000 1.070 25 A CA 0.078 52.298 52.037 0.304 0.000 0.770 25 A CB 0.070 19.151 19.000 0.134 0.000 1.008 25 A HN 0.914 nan 8.150 nan 0.000 0.497 26 A N 3.514 126.454 122.820 0.200 0.000 2.540 26 A HA 0.417 4.736 4.320 -0.001 0.000 0.239 26 A C -1.120 176.510 177.584 0.078 0.000 1.061 26 A CA -0.568 51.539 52.037 0.117 0.000 0.758 26 A CB -0.440 18.619 19.000 0.098 0.000 0.991 26 A HN 0.637 nan 8.150 nan 0.000 0.502 27 P HA -0.168 nan 4.420 nan 0.000 0.217 27 P C 0.568 177.885 177.300 0.029 0.000 1.148 27 P CA 1.762 64.884 63.100 0.036 0.000 0.828 27 P CB 0.070 31.786 31.700 0.026 0.000 0.783 28 D N -1.526 118.890 120.400 0.028 0.000 2.325 28 D HA 0.002 4.641 4.640 -0.001 0.000 0.225 28 D C 0.457 176.763 176.300 0.010 0.000 1.096 28 D CA -0.423 53.587 54.000 0.016 0.000 0.844 28 D CB -0.924 39.884 40.800 0.014 0.000 0.925 28 D HN 0.066 nan 8.370 nan 0.000 0.513 29 L N 2.229 123.462 121.223 0.016 0.000 2.559 29 L HA 0.135 4.475 4.340 -0.001 0.000 0.274 29 L C 0.613 177.456 176.870 -0.044 0.000 1.205 29 L CA 0.599 55.435 54.840 -0.007 0.000 0.907 29 L CB 0.479 42.534 42.059 -0.007 0.000 1.153 29 L HN 0.195 nan 8.230 nan 0.000 0.490 30 T N 1.390 115.914 114.554 -0.051 0.000 2.937 30 T HA 0.304 4.653 4.350 -0.001 0.000 0.283 30 T C 1.232 175.877 174.700 -0.092 0.000 1.012 30 T CA -0.821 61.244 62.100 -0.059 0.000 0.997 30 T CB 0.797 69.643 68.868 -0.036 0.000 1.136 30 T HN 0.580 nan 8.240 nan 0.000 0.551 31 L N -0.035 121.140 121.223 -0.080 0.000 2.083 31 L HA -0.059 4.280 4.340 -0.001 0.000 0.209 31 L C 3.116 179.949 176.870 -0.062 0.000 1.083 31 L CA 1.063 55.853 54.840 -0.084 0.000 0.752 31 L CB -0.271 41.755 42.059 -0.054 0.000 0.899 31 L HN 0.645 nan 8.230 nan 0.000 0.433 32 R N 0.207 120.680 120.500 -0.044 0.000 2.092 32 R HA -0.152 4.187 4.340 -0.001 0.000 0.231 32 R C 1.758 178.037 176.300 -0.034 0.000 1.119 32 R CA 1.334 57.415 56.100 -0.032 0.000 0.970 32 R CB -0.666 29.620 30.300 -0.024 0.000 0.864 32 R HN 0.413 nan 8.270 nan 0.000 0.440 33 D N 0.689 121.065 120.400 -0.040 0.000 2.123 33 D HA -0.193 4.447 4.640 -0.001 0.000 0.196 33 D C 1.914 178.193 176.300 -0.037 0.000 0.992 33 D CA 0.676 54.655 54.000 -0.036 0.000 0.833 33 D CB -0.128 40.655 40.800 -0.028 0.000 0.954 33 D HN 0.174 nan 8.370 nan 0.000 0.455 34 L N 0.289 121.479 121.223 -0.054 0.000 2.027 34 L HA -0.164 4.175 4.340 -0.001 0.000 0.206 34 L C 2.158 179.016 176.870 -0.020 0.000 1.074 34 L CA 0.835 55.650 54.840 -0.041 0.000 0.745 34 L CB -0.163 41.819 42.059 -0.127 0.000 0.898 34 L HN 0.039 nan 8.230 nan 0.000 0.433 35 L N 0.031 121.239 121.223 -0.024 0.000 2.046 35 L HA -0.250 4.090 4.340 -0.001 0.000 0.208 35 L C 2.347 179.213 176.870 -0.006 0.000 1.077 35 L CA 1.592 56.428 54.840 -0.007 0.000 0.747 35 L CB -1.387 40.667 42.059 -0.008 0.000 0.896 35 L HN 0.265 nan 8.230 nan 0.000 0.432 36 D N -0.256 120.133 120.400 -0.017 0.000 2.106 36 D HA -0.208 4.431 4.640 -0.001 0.000 0.191 36 D C 2.400 178.684 176.300 -0.027 0.000 0.997 36 D CA 1.377 55.364 54.000 -0.022 0.000 0.834 36 D CB -0.169 40.613 40.800 -0.030 0.000 0.956 36 D HN 0.297 nan 8.370 nan 0.000 0.448 37 I N 0.468 121.014 120.570 -0.040 0.000 2.163 37 I HA -0.251 3.918 4.170 -0.001 0.000 0.243 37 I C 2.500 178.603 176.117 -0.022 0.000 1.085 37 I CA 0.726 61.991 61.300 -0.060 0.000 1.347 37 I CB -0.163 37.775 38.000 -0.104 0.000 1.044 37 I HN -0.099 nan 8.210 nan 0.000 0.408 38 V N 0.479 120.395 119.914 0.004 0.000 2.358 38 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 38 V C 2.339 178.461 176.094 0.046 0.000 1.047 38 V CA 1.820 64.142 62.300 0.038 0.000 1.035 38 V CB -0.577 31.277 31.823 0.052 0.000 0.658 38 V HN 0.421 nan 8.190 nan 0.000 0.452 39 E N -0.084 120.134 120.200 0.029 0.000 2.031 39 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 39 E C 2.281 178.896 176.600 0.024 0.000 0.994 39 E CA 1.895 58.312 56.400 0.028 0.000 0.800 39 E CB -0.419 29.290 29.700 0.015 0.000 0.752 39 E HN 0.542 nan 8.360 nan 0.000 0.447 40 T N 0.930 115.490 114.554 0.009 0.000 2.653 40 T HA -0.200 4.149 4.350 -0.001 0.000 0.268 40 T C 2.146 176.870 174.700 0.040 0.000 1.035 40 T CA 1.756 63.860 62.100 0.006 0.000 1.154 40 T CB -0.314 68.539 68.868 -0.026 0.000 0.862 40 T HN 0.079 nan 8.240 nan 0.000 0.441 41 S N 1.016 116.744 115.700 0.046 0.000 2.383 41 S HA -0.107 4.363 4.470 -0.001 0.000 0.227 41 S C 2.223 176.889 174.600 0.110 0.000 1.026 41 S CA 0.714 58.968 58.200 0.089 0.000 0.981 41 S CB -0.300 62.948 63.200 0.079 0.000 0.818 41 S HN 0.429 nan 8.310 nan 0.000 0.472 42 Q N 1.339 121.195 119.800 0.094 0.000 2.030 42 Q HA -0.080 4.259 4.340 -0.001 0.000 0.204 42 Q C 2.621 178.604 176.000 -0.028 0.000 0.986 42 Q CA 1.715 57.572 55.803 0.090 0.000 0.843 42 Q CB -0.795 28.002 28.738 0.097 0.000 0.904 42 Q HN 0.587 nan 8.270 nan 0.000 0.420 43 A N 0.826 123.640 122.820 -0.009 0.000 1.877 43 A HA -0.230 4.089 4.320 -0.001 0.000 0.216 43 A C 2.052 179.613 177.584 -0.039 0.000 1.186 43 A CA 1.818 53.831 52.037 -0.039 0.000 0.620 43 A CB -0.918 18.080 19.000 -0.003 0.000 0.822 43 A HN 0.505 nan 8.150 nan 0.000 0.443 44 H N -0.051 118.990 119.070 -0.047 0.000 2.333 44 H HA -0.082 4.474 4.556 -0.001 0.000 0.302 44 H C 1.745 177.059 175.328 -0.023 0.000 1.075 44 H CA 1.722 57.751 56.048 -0.032 0.000 1.348 44 H CB -0.074 29.679 29.762 -0.016 0.000 1.393 44 H HN 0.406 nan 8.280 nan 0.000 0.509 45 N N 1.037 119.716 118.700 -0.035 0.000 2.166 45 N HA -0.105 4.634 4.740 -0.001 0.000 0.186 45 N C 2.079 177.530 175.510 -0.099 0.000 1.019 45 N CA 1.296 54.332 53.050 -0.023 0.000 0.856 45 N CB -0.658 37.923 38.487 0.157 0.000 0.993 45 N HN 0.416 nan 8.380 nan 0.000 0.426 46 A N 1.322 123.966 122.820 -0.295 0.000 1.908 46 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 46 A C 2.243 179.695 177.584 -0.220 0.000 1.181 46 A CA 1.330 53.083 52.037 -0.473 0.000 0.627 46 A CB -0.406 18.049 19.000 -0.909 0.000 0.818 46 A HN 0.228 nan 8.150 nan 0.000 0.445 47 R N -0.905 119.454 120.500 -0.235 0.000 2.075 47 R HA 0.009 4.348 4.340 -0.001 0.000 0.232 47 R C 2.081 178.273 176.300 -0.181 0.000 1.126 47 R CA 1.136 57.126 56.100 -0.183 0.000 0.963 47 R CB -0.299 29.897 30.300 -0.174 0.000 0.858 47 R HN 0.478 nan 8.270 nan 0.000 0.435 48 A N 0.343 122.989 122.820 -0.291 0.000 2.275 48 A HA 0.007 4.326 4.320 -0.001 0.000 0.212 48 A C 0.250 177.794 177.584 -0.066 0.000 1.201 48 A CA -0.084 51.828 52.037 -0.208 0.000 0.843 48 A CB 0.091 18.880 19.000 -0.352 0.000 0.873 48 A HN 0.351 nan 8.150 nan 0.000 0.492 49 Q N -1.297 118.485 119.800 -0.029 0.000 2.463 49 Q HA -0.165 4.174 4.340 -0.001 0.000 0.299 49 Q C -1.023 175.029 176.000 0.088 0.000 1.353 49 Q CA 0.478 56.311 55.803 0.050 0.000 0.828 49 Q CB -1.647 27.119 28.738 0.046 0.000 1.157 49 Q HN 0.666 nan 8.270 nan 0.000 0.436 50 L N 0.312 121.595 121.223 0.101 0.000 2.317 50 L HA 0.658 4.997 4.340 -0.001 0.000 0.281 50 L C 0.709 177.707 176.870 0.214 0.000 1.024 50 L CA -0.304 54.624 54.840 0.146 0.000 0.810 50 L CB 1.648 43.791 42.059 0.140 0.000 1.240 50 L HN 0.179 nan 8.230 nan 0.000 0.427 51 T N -0.902 113.793 114.554 0.236 0.000 2.864 51 T HA 0.975 5.325 4.350 -0.001 0.000 0.289 51 T C -0.133 174.747 174.700 0.299 0.000 1.082 51 T CA -0.279 61.992 62.100 0.285 0.000 1.009 51 T CB 2.380 71.437 68.868 0.315 0.000 1.234 51 T HN 0.975 nan 8.240 nan 0.000 0.526 52 G N -0.483 108.461 108.800 0.240 0.000 2.332 52 G HA2 0.579 4.539 3.960 -0.001 0.000 0.265 52 G HA3 0.579 4.539 3.960 -0.001 0.000 0.265 52 G C -1.639 172.976 174.900 -0.476 0.000 1.329 52 G CA -0.093 44.989 45.100 -0.030 0.000 0.949 52 G HN 1.677 nan 8.290 nan 0.000 0.476 53 A N -1.027 121.450 122.820 -0.572 0.000 2.455 53 A HA 0.815 5.134 4.320 -0.001 0.000 0.300 53 A C -1.563 175.909 177.584 -0.185 0.000 1.040 53 A CA -0.416 51.283 52.037 -0.563 0.000 0.697 53 A CB 1.910 20.294 19.000 -1.027 0.000 1.265 53 A HN 2.042 nan 8.150 nan 0.000 0.407 54 L N 2.351 123.540 121.223 -0.056 0.000 2.325 54 L HA 0.803 5.142 4.340 -0.001 0.000 0.281 54 L C -1.308 175.697 176.870 0.224 0.000 1.004 54 L CA -0.551 54.348 54.840 0.098 0.000 0.823 54 L CB 1.072 43.190 42.059 0.099 0.000 1.236 54 L HN 0.647 nan 8.230 nan 0.000 0.415 55 F N 5.845 125.893 119.950 0.164 0.000 2.458 55 F HA 0.537 5.064 4.527 -0.000 0.000 0.336 55 F C -1.700 174.282 175.800 0.303 0.000 1.114 55 F CA -0.541 57.574 58.000 0.192 0.000 0.987 55 F CB 1.180 40.270 39.000 0.150 0.000 1.130 55 F HN 0.551 nan 8.300 nan 0.000 0.458 56 Y N 4.988 124.932 120.300 -0.593 0.000 2.361 56 Y HA 0.609 5.159 4.550 -0.001 0.000 0.337 56 Y C -1.263 174.077 175.900 -0.934 0.000 0.965 56 Y CA -0.548 57.151 58.100 -0.668 0.000 1.091 56 Y CB 1.650 39.880 38.460 -0.383 0.000 1.182 56 Y HN 0.639 nan 8.280 nan 0.000 0.450 57 S N 4.681 119.333 115.700 -1.746 0.000 2.592 57 S HA 0.283 4.752 4.470 -0.001 0.000 0.275 57 S C -1.128 172.876 174.600 -0.995 0.000 1.169 57 S CA -0.515 56.973 58.200 -1.187 0.000 0.958 57 S CB 1.261 64.084 63.200 -0.627 0.000 1.095 57 S HN 0.820 nan 8.310 nan 0.000 0.471 58 Q N 2.323 121.696 119.800 -0.713 0.000 2.435 58 Q HA -0.189 4.151 4.340 -0.001 0.000 0.312 58 Q C 0.864 176.674 176.000 -0.317 0.000 1.333 58 Q CA 1.979 57.583 55.803 -0.333 0.000 0.883 58 Q CB -1.507 27.122 28.738 -0.182 0.000 1.170 58 Q HN 1.875 nan 8.270 nan 0.000 0.443 59 G N -2.780 105.773 108.800 -0.412 0.000 2.157 59 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.248 59 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.248 59 G C -0.084 174.652 174.900 -0.273 0.000 0.979 59 G CA -0.135 44.859 45.100 -0.177 0.000 0.650 59 G HN 0.637 nan 8.290 nan 0.000 0.529 60 V N 0.778 120.382 119.914 -0.517 0.000 2.448 60 V HA 0.714 4.834 4.120 -0.001 0.000 0.295 60 V C -0.115 175.704 176.094 -0.459 0.000 1.025 60 V CA -0.840 61.235 62.300 -0.376 0.000 0.859 60 V CB 1.435 33.103 31.823 -0.257 0.000 0.988 60 V HN 0.222 nan 8.190 nan 0.000 0.431 61 F N 4.078 123.980 119.950 -0.080 0.000 2.422 61 F HA 0.703 5.229 4.527 -0.002 0.000 0.333 61 F C -0.318 175.399 175.800 -0.138 0.000 1.095 61 F CA -0.446 57.576 58.000 0.037 0.000 1.038 61 F CB 1.649 40.784 39.000 0.225 0.000 1.156 61 F HN 0.311 nan 8.300 nan 0.000 0.483 62 F N 1.665 121.835 119.950 0.366 0.000 2.547 62 F HA 0.442 4.968 4.527 -0.001 0.000 0.316 62 F C -0.364 175.401 175.800 -0.059 0.000 1.121 62 F CA -0.702 57.367 58.000 0.115 0.000 0.911 62 F CB 2.116 41.217 39.000 0.168 0.000 1.179 62 F HN 0.322 nan 8.300 nan 0.000 0.443 63 Q N 3.284 122.938 119.800 -0.244 0.000 2.372 63 Q HA 0.286 4.625 4.340 -0.001 0.000 0.273 63 Q C -1.945 174.015 176.000 -0.067 0.000 1.078 63 Q CA -0.805 54.850 55.803 -0.247 0.000 0.806 63 Q CB 2.494 30.948 28.738 -0.473 0.000 1.332 63 Q HN 0.780 nan 8.270 nan 0.000 0.435 64 W N 6.675 127.885 121.300 -0.150 0.000 2.471 64 W HA 0.552 5.211 4.660 -0.002 0.000 0.318 64 W C -2.338 174.155 176.519 -0.043 0.000 1.034 64 W CA -0.598 56.709 57.345 -0.064 0.000 1.224 64 W CB 0.711 30.143 29.460 -0.046 0.000 1.335 64 W HN 0.602 nan 8.180 nan 0.000 0.452 65 L N 6.026 127.191 121.223 -0.097 0.000 2.365 65 L HA 0.447 4.786 4.340 -0.001 0.000 0.273 65 L C -0.050 176.757 176.870 -0.105 0.000 1.000 65 L CA -0.486 54.362 54.840 0.013 0.000 0.819 65 L CB 2.240 44.335 42.059 0.060 0.000 1.284 65 L HN 0.506 nan 8.230 nan 0.000 0.418 66 E N 2.502 122.760 120.200 0.097 0.000 2.383 66 E HA 0.861 5.210 4.350 -0.001 0.000 0.275 66 E C -0.768 175.912 176.600 0.133 0.000 0.918 66 E CA -0.757 55.707 56.400 0.107 0.000 0.764 66 E CB 2.964 32.847 29.700 0.306 0.000 1.252 66 E HN 0.655 nan 8.360 nan 0.000 0.449 67 G N 1.296 110.153 108.800 0.096 0.000 2.351 67 G HA2 0.127 4.087 3.960 -0.001 0.000 0.279 67 G HA3 0.127 4.087 3.960 -0.001 0.000 0.279 67 G C -1.249 173.685 174.900 0.058 0.000 1.297 67 G CA -1.102 44.050 45.100 0.087 0.000 0.886 67 G HN 0.492 nan 8.290 nan 0.000 0.493 68 R N 0.780 121.311 120.500 0.051 0.000 2.694 68 R HA 0.300 4.639 4.340 -0.001 0.000 0.268 68 R C -1.504 174.814 176.300 0.031 0.000 1.061 68 R CA -0.876 55.246 56.100 0.037 0.000 1.133 68 R CB 0.747 31.068 30.300 0.034 0.000 1.020 68 R HN 0.204 nan 8.270 nan 0.000 0.475 69 P HA -0.291 nan 4.420 nan 0.000 0.216 69 P C 0.873 178.183 177.300 0.016 0.000 1.157 69 P CA 1.985 65.093 63.100 0.012 0.000 0.880 69 P CB 0.086 31.791 31.700 0.008 0.000 0.791 70 A N -0.396 122.436 122.820 0.021 0.000 1.877 70 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 70 A C 2.347 179.955 177.584 0.040 0.000 1.186 70 A CA 2.261 54.313 52.037 0.024 0.000 0.620 70 A CB -1.610 17.405 19.000 0.025 0.000 0.822 70 A HN 0.206 nan 8.150 nan 0.000 0.443 71 A N -0.615 122.237 122.820 0.053 0.000 1.902 71 A HA 0.015 4.334 4.320 -0.001 0.000 0.217 71 A C 2.237 179.877 177.584 0.094 0.000 1.181 71 A CA 1.772 53.859 52.037 0.084 0.000 0.623 71 A CB -0.923 18.120 19.000 0.072 0.000 0.818 71 A HN 0.382 nan 8.150 nan 0.000 0.443 72 V N -0.199 119.752 119.914 0.062 0.000 2.295 72 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 72 V C 3.044 179.157 176.094 0.031 0.000 1.049 72 V CA 2.031 64.360 62.300 0.049 0.000 1.024 72 V CB -1.188 30.646 31.823 0.019 0.000 0.648 72 V HN 0.611 nan 8.190 nan 0.000 0.447 73 A N -0.549 122.280 122.820 0.014 0.000 1.930 73 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 73 A C 2.152 179.720 177.584 -0.027 0.000 1.175 73 A CA 1.668 53.698 52.037 -0.011 0.000 0.627 73 A CB -0.425 18.565 19.000 -0.016 0.000 0.815 73 A HN 0.615 nan 8.150 nan 0.000 0.443 74 E N -0.723 119.478 120.200 0.000 0.000 2.077 74 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 74 E C 1.921 178.515 176.600 -0.011 0.000 0.989 74 E CA 1.208 57.601 56.400 -0.013 0.000 0.800 74 E CB -0.274 29.462 29.700 0.060 0.000 0.746 74 E HN 0.343 nan 8.360 nan 0.000 0.452 75 V N 0.792 120.748 119.914 0.071 0.000 2.515 75 V HA -0.222 3.897 4.120 -0.001 0.000 0.250 75 V C 1.960 178.072 176.094 0.031 0.000 1.058 75 V CA 1.289 63.640 62.300 0.086 0.000 1.064 75 V CB -0.120 31.789 31.823 0.144 0.000 0.675 75 V HN 0.313 nan 8.190 nan 0.000 0.461 76 M N 0.290 119.887 119.600 -0.005 0.000 2.175 76 M HA -0.097 4.382 4.480 -0.001 0.000 0.264 76 M C 2.485 178.720 176.300 -0.108 0.000 1.063 76 M CA 2.332 57.604 55.300 -0.047 0.000 1.119 76 M CB -1.790 30.786 32.600 -0.039 0.000 1.377 76 M HN 0.707 nan 8.290 nan 0.000 0.415 77 T N -1.651 112.804 114.554 -0.165 0.000 2.759 77 T HA -0.208 4.141 4.350 -0.001 0.000 0.269 77 T C 1.767 176.308 174.700 -0.265 0.000 1.042 77 T CA 1.520 63.475 62.100 -0.241 0.000 1.140 77 T CB -0.568 68.126 68.868 -0.290 0.000 0.864 77 T HN 0.378 nan 8.240 nan 0.000 0.455 78 H N 0.977 120.008 119.070 -0.065 0.000 2.372 78 H HA 0.235 4.790 4.556 -0.001 0.000 0.301 78 H C 2.457 177.745 175.328 -0.067 0.000 1.065 78 H CA 1.288 57.292 56.048 -0.072 0.000 1.364 78 H CB -0.358 29.344 29.762 -0.100 0.000 1.406 78 H HN 0.420 nan 8.280 nan 0.000 0.521 79 I N 1.158 121.750 120.570 0.038 0.000 2.264 79 I HA -0.283 3.886 4.170 -0.001 0.000 0.248 79 I C 2.310 178.448 176.117 0.035 0.000 1.111 79 I CA 1.235 62.537 61.300 0.004 0.000 1.382 79 I CB -0.265 37.716 38.000 -0.031 0.000 1.060 79 I HN 0.229 nan 8.210 nan 0.000 0.418 80 Q N 0.261 120.021 119.800 -0.068 0.000 2.224 80 Q HA -0.104 4.236 4.340 -0.001 0.000 0.203 80 Q C 2.038 178.016 176.000 -0.036 0.000 0.970 80 Q CA 0.933 56.672 55.803 -0.107 0.000 0.865 80 Q CB 0.001 28.657 28.738 -0.137 0.000 0.922 80 Q HN 0.500 nan 8.270 nan 0.000 0.445 81 R N 0.504 121.004 120.500 0.001 0.000 2.300 81 R HA 0.053 4.392 4.340 -0.001 0.000 0.199 81 R C 0.130 176.456 176.300 0.043 0.000 0.920 81 R CA -0.088 56.021 56.100 0.016 0.000 1.046 81 R CB 0.310 30.619 30.300 0.016 0.000 0.984 81 R HN 0.151 nan 8.270 nan 0.000 0.493 82 D N 1.468 121.908 120.400 0.067 0.000 2.450 82 D HA -0.027 4.613 4.640 -0.001 0.000 0.247 82 D C 0.547 176.898 176.300 0.085 0.000 1.162 82 D CA 0.335 54.354 54.000 0.032 0.000 0.879 82 D CB 0.811 41.566 40.800 -0.074 0.000 1.163 82 D HN 0.024 nan 8.370 nan 0.000 0.472 83 R N 2.592 123.117 120.500 0.040 0.000 2.299 83 R HA 0.051 4.390 4.340 -0.001 0.000 0.197 83 R C 1.607 177.951 176.300 0.072 0.000 0.971 83 R CA 0.266 56.401 56.100 0.058 0.000 1.030 83 R CB 0.377 30.695 30.300 0.030 0.000 0.932 83 R HN 0.325 nan 8.270 nan 0.000 0.477 84 R N 0.045 120.569 120.500 0.039 0.000 2.323 84 R HA -0.006 4.333 4.340 -0.001 0.000 0.198 84 R C 0.243 176.659 176.300 0.192 0.000 0.988 84 R CA 0.645 56.778 56.100 0.054 0.000 1.041 84 R CB -0.087 30.197 30.300 -0.027 0.000 0.926 84 R HN 0.500 nan 8.270 nan 0.000 0.476 85 H N -3.336 115.792 119.070 0.098 0.000 2.990 85 H HA 0.568 5.123 4.556 -0.001 0.000 0.336 85 H C -1.077 174.293 175.328 0.069 0.000 1.306 85 H CA -1.155 54.982 56.048 0.148 0.000 1.118 85 H CB 1.637 31.545 29.762 0.244 0.000 1.856 85 H HN -0.017 nan 8.280 nan 0.000 0.538 86 S N -0.182 115.565 115.700 0.078 0.000 2.794 86 S HA 0.336 4.805 4.470 -0.001 0.000 0.299 86 S C -0.715 173.819 174.600 -0.110 0.000 1.179 86 S CA -0.634 57.541 58.200 -0.042 0.000 0.838 86 S CB 0.968 64.177 63.200 0.014 0.000 1.206 86 S HN 0.949 nan 8.310 nan 0.000 0.523 87 N N -0.581 118.064 118.700 -0.091 0.000 2.705 87 N HA -0.115 4.625 4.740 -0.001 0.000 0.255 87 N C -0.707 174.735 175.510 -0.112 0.000 1.008 87 N CA 0.758 53.762 53.050 -0.077 0.000 0.742 87 N CB -1.528 36.937 38.487 -0.037 0.000 0.906 87 N HN 0.619 nan 8.380 nan 0.000 0.541 88 V N 0.162 119.958 119.914 -0.197 0.000 2.446 88 V HA 0.105 4.224 4.120 -0.001 0.000 0.276 88 V C 0.784 176.813 176.094 -0.108 0.000 1.030 88 V CA 0.216 62.369 62.300 -0.245 0.000 1.033 88 V CB 1.078 32.624 31.823 -0.462 0.000 0.993 88 V HN 0.240 nan 8.190 nan 0.000 0.477 89 E N 4.817 125.017 120.200 -0.000 0.000 2.102 89 E HA 0.543 4.892 4.350 -0.001 0.000 0.263 89 E C -0.637 176.023 176.600 0.100 0.000 0.894 89 E CA -0.136 56.285 56.400 0.035 0.000 0.746 89 E CB 1.001 30.724 29.700 0.039 0.000 1.129 89 E HN 0.615 nan 8.360 nan 0.000 0.416 90 I N 3.311 123.917 120.570 0.061 0.000 2.664 90 I HA 0.330 4.500 4.170 -0.001 0.000 0.308 90 I C -0.498 175.661 176.117 0.071 0.000 0.984 90 I CA -0.983 60.367 61.300 0.084 0.000 1.213 90 I CB 0.984 38.994 38.000 0.017 0.000 1.379 90 I HN 0.257 nan 8.210 nan 0.000 0.501 91 L N 3.773 125.039 121.223 0.072 0.000 2.349 91 L HA 0.488 4.828 4.340 -0.001 0.000 0.278 91 L C 0.297 177.174 176.870 0.013 0.000 0.996 91 L CA -0.557 54.309 54.840 0.043 0.000 0.825 91 L CB 1.428 43.516 42.059 0.049 0.000 1.243 91 L HN 0.695 nan 8.230 nan 0.000 0.412 92 A N 3.471 126.292 122.820 0.003 0.000 2.547 92 A HA 0.022 4.342 4.320 -0.001 0.000 0.233 92 A C 0.539 178.106 177.584 -0.028 0.000 1.067 92 A CA -0.025 52.005 52.037 -0.010 0.000 0.763 92 A CB -0.089 18.907 19.000 -0.007 0.000 1.007 92 A HN 0.772 nan 8.150 nan 0.000 0.506 93 E N 0.324 120.504 120.200 -0.034 0.000 2.765 93 E HA -0.002 4.347 4.350 -0.001 0.000 0.256 93 E C -0.304 176.269 176.600 -0.046 0.000 0.935 93 E CA 0.664 57.034 56.400 -0.050 0.000 0.954 93 E CB 0.287 29.966 29.700 -0.035 0.000 0.908 93 E HN 0.527 nan 8.360 nan 0.000 0.500 94 E N 4.374 124.531 120.200 -0.071 0.000 2.158 94 E HA 0.264 4.613 4.350 -0.001 0.000 0.271 94 E C -2.558 174.023 176.600 -0.031 0.000 0.911 94 E CA -2.587 53.788 56.400 -0.043 0.000 0.767 94 E CB 1.120 30.792 29.700 -0.046 0.000 1.120 94 E HN 0.091 nan 8.360 nan 0.000 0.405 95 P HA 0.154 nan 4.420 nan 0.000 0.271 95 P C -0.760 176.561 177.300 0.034 0.000 1.216 95 P CA 0.090 63.197 63.100 0.012 0.000 0.771 95 P CB 0.269 31.978 31.700 0.015 0.000 0.864 96 I N -1.310 119.290 120.570 0.050 0.000 2.646 96 I HA 0.735 4.904 4.170 -0.001 0.000 0.299 96 I C 0.718 176.879 176.117 0.072 0.000 1.036 96 I CA -1.189 60.163 61.300 0.086 0.000 1.074 96 I CB 2.414 40.504 38.000 0.151 0.000 1.258 96 I HN 0.195 nan 8.210 nan 0.000 0.430 97 A N 4.770 127.630 122.820 0.067 0.000 2.016 97 A HA 0.099 4.419 4.320 -0.001 0.000 0.217 97 A C 0.835 178.450 177.584 0.052 0.000 1.162 97 A CA 1.226 53.292 52.037 0.049 0.000 0.662 97 A CB -0.132 18.890 19.000 0.037 0.000 0.812 97 A HN 0.852 nan 8.150 nan 0.000 0.450 98 K N -1.383 119.057 120.400 0.067 0.000 2.568 98 K HA 0.475 4.794 4.320 -0.001 0.000 0.273 98 K C -1.215 175.444 176.600 0.099 0.000 0.951 98 K CA -0.974 55.353 56.287 0.067 0.000 0.854 98 K CB 1.106 33.630 32.500 0.039 0.000 1.424 98 K HN 0.056 nan 8.250 nan 0.000 0.427 99 R N 1.047 121.613 120.500 0.110 0.000 2.640 99 R HA 0.048 4.387 4.340 -0.001 0.000 0.270 99 R C 0.834 177.178 176.300 0.073 0.000 1.024 99 R CA 0.315 56.509 56.100 0.157 0.000 1.085 99 R CB 0.391 30.788 30.300 0.161 0.000 0.963 99 R HN 0.582 nan 8.270 nan 0.000 0.426 100 R N 1.330 121.858 120.500 0.047 0.000 2.237 100 R HA 0.088 4.427 4.340 -0.001 0.000 0.195 100 R C 0.127 176.060 176.300 -0.612 0.000 0.956 100 R CA 0.653 56.527 56.100 -0.376 0.000 1.029 100 R CB 0.496 30.351 30.300 -0.741 0.000 0.972 100 R HN 0.457 nan 8.270 nan 0.000 0.493 101 F N 0.463 120.456 119.950 0.071 0.000 2.818 101 F HA 0.409 4.935 4.527 -0.001 0.000 0.369 101 F C 0.134 176.093 175.800 0.265 0.000 1.327 101 F CA -0.880 57.208 58.000 0.148 0.000 1.211 101 F CB 0.631 39.666 39.000 0.058 0.000 1.036 101 F HN -0.121 nan 8.300 nan 0.000 0.510 102 A N 0.308 123.289 122.820 0.268 0.000 2.567 102 A HA 0.383 4.702 4.320 -0.001 0.000 0.240 102 A C 1.591 179.246 177.584 0.119 0.000 1.053 102 A CA 1.046 53.187 52.037 0.172 0.000 0.755 102 A CB -0.511 18.544 19.000 0.091 0.000 0.978 102 A HN 1.272 nan 8.150 nan 0.000 0.507 103 G N 1.013 109.823 108.800 0.016 0.000 2.212 103 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.266 103 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.266 103 G C -0.058 174.635 174.900 -0.344 0.000 0.978 103 G CA 0.610 45.598 45.100 -0.187 0.000 0.632 103 G HN 0.856 nan 8.290 nan 0.000 0.537 104 W N 1.985 123.216 121.300 -0.115 0.000 2.295 104 W HA 0.655 5.314 4.660 -0.002 0.000 0.333 104 W C 1.437 177.913 176.519 -0.073 0.000 0.990 104 W CA -0.923 56.366 57.345 -0.093 0.000 1.453 104 W CB 0.295 29.796 29.460 0.067 0.000 1.263 104 W HN 0.144 nan 8.180 nan 0.000 0.380 105 H N 1.523 120.750 119.070 0.261 0.000 2.319 105 H HA -0.101 4.455 4.556 -0.001 0.000 0.299 105 H C 0.733 176.172 175.328 0.186 0.000 1.092 105 H CA 1.140 57.297 56.048 0.182 0.000 1.302 105 H CB 0.120 29.951 29.762 0.114 0.000 1.373 105 H HN 0.211 nan 8.280 nan 0.000 0.497 106 M N 1.089 120.876 119.600 0.312 0.000 2.213 106 M HA 0.127 4.607 4.480 -0.001 0.000 0.243 106 M C -0.997 175.420 176.300 0.196 0.000 0.979 106 M CA -0.271 55.145 55.300 0.193 0.000 1.037 106 M CB 1.670 34.360 32.600 0.151 0.000 2.200 106 M HN 0.094 nan 8.290 nan 0.000 0.465 107 Q N 3.310 123.158 119.800 0.080 0.000 2.296 107 Q HA 0.425 4.764 4.340 -0.001 0.000 0.262 107 Q C -1.430 174.522 176.000 -0.081 0.000 0.981 107 Q CA -0.304 55.452 55.803 -0.078 0.000 0.905 107 Q CB 1.005 29.250 28.738 -0.822 0.000 1.186 107 Q HN 0.787 nan 8.270 nan 0.000 0.399 108 L N 3.323 124.557 121.223 0.018 0.000 2.307 108 L HA 0.415 4.755 4.340 -0.001 0.000 0.282 108 L C -1.081 175.811 176.870 0.038 0.000 1.051 108 L CA 0.280 55.150 54.840 0.050 0.000 0.804 108 L CB 2.016 44.128 42.059 0.088 0.000 1.197 108 L HN 0.550 nan 8.230 nan 0.000 0.431 109 S N 3.958 119.708 115.700 0.084 0.000 2.596 109 S HA 0.602 5.072 4.470 -0.001 0.000 0.318 109 S C -1.301 173.348 174.600 0.081 0.000 1.097 109 S CA -0.510 57.762 58.200 0.119 0.000 1.080 109 S CB 0.882 64.234 63.200 0.252 0.000 0.991 109 S HN 0.758 nan 8.310 nan 0.000 0.471 110 C N 4.632 123.968 119.300 0.061 0.000 2.833 110 C HA 0.543 5.002 4.460 -0.001 0.000 0.383 110 C C 0.365 175.382 174.990 0.044 0.000 1.058 110 C CA -0.733 58.311 59.018 0.043 0.000 1.259 110 C CB -0.355 27.428 27.740 0.071 0.000 1.726 110 C HN 0.988 nan 8.230 nan 0.000 0.484 111 S N 3.910 119.628 115.700 0.029 0.000 2.580 111 S HA 0.177 4.646 4.470 -0.001 0.000 0.266 111 S C 0.941 175.561 174.600 0.032 0.000 1.354 111 S CA 0.291 58.511 58.200 0.034 0.000 1.008 111 S CB 0.782 63.998 63.200 0.026 0.000 0.898 111 S HN 0.803 nan 8.310 nan 0.000 0.555 112 E N 1.675 121.892 120.200 0.029 0.000 2.085 112 E HA -0.078 4.271 4.350 -0.001 0.000 0.194 112 E C 2.328 178.941 176.600 0.021 0.000 0.994 112 E CA 1.695 58.109 56.400 0.024 0.000 0.801 112 E CB -0.809 28.904 29.700 0.022 0.000 0.743 112 E HN 0.800 nan 8.360 nan 0.000 0.453 113 A N 1.148 123.980 122.820 0.019 0.000 1.940 113 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 113 A C 1.733 179.330 177.584 0.021 0.000 1.176 113 A CA 1.863 53.909 52.037 0.015 0.000 0.631 113 A CB -0.419 18.587 19.000 0.010 0.000 0.814 113 A HN 0.138 nan 8.150 nan 0.000 0.446 114 D N -0.993 119.427 120.400 0.032 0.000 2.162 114 D HA -0.094 4.546 4.640 -0.001 0.000 0.203 114 D C 1.928 178.269 176.300 0.068 0.000 0.967 114 D CA 1.139 55.187 54.000 0.079 0.000 0.840 114 D CB -0.246 40.629 40.800 0.125 0.000 0.972 114 D HN 0.505 nan 8.370 nan 0.000 0.482 115 M N 0.806 120.429 119.600 0.037 0.000 2.108 115 M HA -0.191 4.288 4.480 -0.001 0.000 0.261 115 M C 2.153 178.456 176.300 0.005 0.000 1.066 115 M CA 1.468 56.774 55.300 0.010 0.000 1.107 115 M CB 0.119 32.727 32.600 0.013 0.000 1.356 115 M HN -0.123 nan 8.290 nan 0.000 0.406 116 R N -0.220 120.287 120.500 0.012 0.000 2.073 116 R HA -0.116 4.224 4.340 -0.001 0.000 0.234 116 R C 2.295 178.599 176.300 0.007 0.000 1.134 116 R CA 1.994 58.098 56.100 0.008 0.000 0.952 116 R CB -0.638 29.667 30.300 0.010 0.000 0.850 116 R HN 0.528 nan 8.270 nan 0.000 0.433 117 S N 1.218 116.926 115.700 0.014 0.000 2.368 117 S HA -0.103 4.366 4.470 -0.001 0.000 0.224 117 S C 1.988 176.592 174.600 0.007 0.000 1.029 117 S CA 0.751 58.959 58.200 0.014 0.000 0.988 117 S CB -0.333 62.880 63.200 0.022 0.000 0.838 117 S HN 0.052 nan 8.310 nan 0.000 0.462 118 L N 2.414 123.637 121.223 0.000 0.000 2.079 118 L HA 0.075 4.414 4.340 -0.001 0.000 0.210 118 L C 2.561 179.411 176.870 -0.033 0.000 1.081 118 L CA 1.599 56.417 54.840 -0.037 0.000 0.752 118 L CB -1.691 40.310 42.059 -0.097 0.000 0.896 118 L HN 0.486 nan 8.230 nan 0.000 0.433 119 G N -1.239 107.548 108.800 -0.021 0.000 2.395 119 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.214 119 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.214 119 G C 0.908 175.802 174.900 -0.010 0.000 1.177 119 G CA 0.133 45.223 45.100 -0.016 0.000 0.794 119 G HN 0.298 nan 8.290 nan 0.000 0.532 120 L N 0.733 121.953 121.223 -0.005 0.000 2.375 120 L HA 0.656 4.995 4.340 -0.001 0.000 0.276 120 L C -0.107 176.762 176.870 -0.002 0.000 1.162 120 L CA -0.034 54.805 54.840 -0.003 0.000 0.991 120 L CB 0.018 42.077 42.059 0.000 0.000 1.315 120 L HN 0.326 nan 8.230 nan 0.000 0.431 121 A N 0.000 122.817 122.820 -0.004 0.000 2.254 121 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 121 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 121 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 121 A HN 0.000 nan 8.150 nan 0.000 0.486