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 1i21_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLPDGFYIRR XEEGDLEQVT ETLKVLTTVG TITPESFCKL IKYWNEATVW DATA SEQUENCE NXXXDKKIXQ YNPXVIVDKR TETVAATGNI IIERKIIHEL GLCGHIEDIA DATA SEQUENCE VNSKYQGQGL GKLLIDQLVT IGFDYGCYKI ILDCDEKNVK FYEKCGFSNA DATA SEQUENCE GVEXQIR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.677 174.600 0.128 0.000 1.055 2 S CA 0.000 58.283 58.200 0.139 0.000 1.107 2 S CB 0.000 63.245 63.200 0.075 0.000 0.593 3 L N 2.750 124.069 121.223 0.160 0.000 2.322 3 L HA 0.690 5.030 4.340 -0.000 0.000 0.252 3 L C -2.115 174.846 176.870 0.152 0.000 1.055 3 L CA -2.314 52.605 54.840 0.131 0.000 0.849 3 L CB 2.143 44.275 42.059 0.123 0.000 1.446 3 L HN 0.513 nan 8.230 nan 0.000 0.416 4 P HA 0.027 nan 4.420 nan 0.000 0.273 4 P C -0.451 177.000 177.300 0.251 0.000 1.250 4 P CA 0.109 63.294 63.100 0.142 0.000 0.793 4 P CB 0.485 32.239 31.700 0.090 0.000 1.011 5 D N -0.253 120.267 120.400 0.201 0.000 2.737 5 D HA -0.182 4.458 4.640 -0.000 0.000 0.233 5 D C 0.898 177.336 176.300 0.229 0.000 1.155 5 D CA 1.999 56.140 54.000 0.235 0.000 0.667 5 D CB -1.726 39.250 40.800 0.294 0.000 1.060 5 D HN 0.870 nan 8.370 nan 0.000 0.427 6 G N -1.465 107.416 108.800 0.135 0.000 2.147 6 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 6 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 6 G C 0.172 174.999 174.900 -0.122 0.000 1.005 6 G CA 0.303 45.397 45.100 -0.009 0.000 0.713 6 G HN 0.452 nan 8.290 nan 0.000 0.515 7 F N -0.627 119.376 119.950 0.088 0.000 2.575 7 F HA 0.842 5.369 4.527 -0.000 0.000 0.330 7 F C 0.366 176.247 175.800 0.136 0.000 1.056 7 F CA -1.002 57.032 58.000 0.055 0.000 0.964 7 F CB 1.524 40.506 39.000 -0.029 0.000 1.258 7 F HN 0.322 nan 8.300 nan 0.000 0.484 8 Y N -0.193 120.208 120.300 0.168 0.000 2.670 8 Y HA 0.773 5.323 4.550 -0.000 0.000 0.334 8 Y C -2.031 173.912 175.900 0.071 0.000 1.185 8 Y CA -1.708 56.447 58.100 0.091 0.000 1.053 8 Y CB 1.365 39.854 38.460 0.047 0.000 1.298 8 Y HN 0.630 nan 8.280 nan 0.000 0.459 9 I N 2.903 123.510 120.570 0.062 0.000 2.608 9 I HA 0.726 4.896 4.170 -0.000 0.000 0.295 9 I C -1.299 174.878 176.117 0.099 0.000 1.049 9 I CA -1.013 60.267 61.300 -0.033 0.000 1.063 9 I CB 1.831 39.828 38.000 -0.005 0.000 1.248 9 I HN 1.023 nan 8.210 nan 0.000 0.424 10 R N 5.052 125.582 120.500 0.051 0.000 2.733 10 R HA 0.569 4.909 4.340 -0.000 0.000 0.272 10 R C -1.157 175.183 176.300 0.068 0.000 1.029 10 R CA -1.085 55.081 56.100 0.111 0.000 0.888 10 R CB 1.184 31.616 30.300 0.221 0.000 1.251 10 R HN 0.490 nan 8.270 nan 0.000 0.464 14 E N 0.539 120.840 120.200 0.168 0.000 2.130 14 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 14 E C 1.648 178.431 176.600 0.305 0.000 0.998 14 E CA 1.445 58.001 56.400 0.261 0.000 0.806 14 E CB -0.141 29.638 29.700 0.132 0.000 0.738 14 E HN 0.655 nan 8.360 nan 0.000 0.459 15 G N 1.222 110.125 108.800 0.172 0.000 2.679 15 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.212 15 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.212 15 G C 0.854 175.798 174.900 0.073 0.000 1.137 15 G CA 0.273 45.433 45.100 0.101 0.000 0.787 15 G HN 0.099 nan 8.290 nan 0.000 0.534 16 D N 0.124 120.607 120.400 0.138 0.000 2.349 16 D HA -0.017 4.623 4.640 -0.000 0.000 0.224 16 D C 2.280 178.517 176.300 -0.106 0.000 1.029 16 D CA -0.203 53.841 54.000 0.073 0.000 0.879 16 D CB 0.284 41.180 40.800 0.159 0.000 0.906 16 D HN 0.231 nan 8.370 nan 0.000 0.528 17 L N 1.983 122.982 121.223 -0.372 0.000 1.991 17 L HA -0.317 4.023 4.340 -0.000 0.000 0.221 17 L C 1.779 178.406 176.870 -0.405 0.000 1.079 17 L CA 2.121 56.463 54.840 -0.830 0.000 0.778 17 L CB -0.735 40.774 42.059 -0.917 0.000 0.893 17 L HN -0.127 nan 8.230 nan 0.000 0.437 18 E N -0.213 119.847 120.200 -0.234 0.000 2.021 18 E HA -0.284 4.066 4.350 -0.000 0.000 0.200 18 E C 2.135 178.679 176.600 -0.094 0.000 1.015 18 E CA 2.061 58.379 56.400 -0.137 0.000 0.824 18 E CB -0.897 28.753 29.700 -0.083 0.000 0.762 18 E HN 0.687 nan 8.360 nan 0.000 0.454 19 Q N 0.219 119.981 119.800 -0.065 0.000 2.124 19 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 19 Q C 2.334 178.324 176.000 -0.017 0.000 0.977 19 Q CA 1.395 57.182 55.803 -0.026 0.000 0.850 19 Q CB -0.099 28.634 28.738 -0.008 0.000 0.901 19 Q HN 0.155 nan 8.270 nan 0.000 0.429 20 V N 0.838 120.736 119.914 -0.027 0.000 2.323 20 V HA -0.239 3.881 4.120 -0.000 0.000 0.244 20 V C 2.632 178.727 176.094 0.002 0.000 1.041 20 V CA 2.146 64.454 62.300 0.015 0.000 1.025 20 V CB -0.933 30.933 31.823 0.071 0.000 0.656 20 V HN 0.613 nan 8.190 nan 0.000 0.451 21 T N -1.387 113.133 114.554 -0.057 0.000 2.788 21 T HA -0.270 4.080 4.350 -0.000 0.000 0.268 21 T C 1.777 176.467 174.700 -0.016 0.000 1.044 21 T CA 1.765 63.841 62.100 -0.040 0.000 1.139 21 T CB -0.393 68.424 68.868 -0.086 0.000 0.867 21 T HN 0.644 nan 8.240 nan 0.000 0.454 22 E N 1.172 121.360 120.200 -0.021 0.000 2.077 22 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 22 E C 2.365 178.973 176.600 0.013 0.000 0.989 22 E CA 1.812 58.209 56.400 -0.004 0.000 0.800 22 E CB -0.508 29.190 29.700 -0.003 0.000 0.746 22 E HN 0.674 nan 8.360 nan 0.000 0.452 23 T N -0.516 114.050 114.554 0.021 0.000 3.023 23 T HA 0.015 4.364 4.350 -0.000 0.000 0.266 23 T C 2.055 176.772 174.700 0.029 0.000 1.093 23 T CA 0.405 62.523 62.100 0.030 0.000 1.129 23 T CB -0.166 68.722 68.868 0.033 0.000 0.899 23 T HN 0.179 nan 8.240 nan 0.000 0.491 24 L N 0.006 121.249 121.223 0.034 0.000 2.291 24 L HA 0.125 4.465 4.340 -0.000 0.000 0.214 24 L C 2.863 179.752 176.870 0.032 0.000 1.120 24 L CA 0.902 55.768 54.840 0.043 0.000 0.799 24 L CB -0.334 41.764 42.059 0.065 0.000 0.925 24 L HN 0.250 nan 8.230 nan 0.000 0.446 25 K N -0.305 120.108 120.400 0.022 0.000 2.211 25 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 25 K C 1.990 178.597 176.600 0.013 0.000 1.047 25 K CA 0.913 57.209 56.287 0.015 0.000 0.935 25 K CB -0.073 32.432 32.500 0.009 0.000 0.728 25 K HN 0.115 nan 8.250 nan 0.000 0.452 26 V N 1.208 121.129 119.914 0.012 0.000 2.594 26 V HA -0.214 3.906 4.120 -0.000 0.000 0.253 26 V C 1.913 178.009 176.094 0.004 0.000 1.069 26 V CA 1.260 63.563 62.300 0.005 0.000 1.082 26 V CB -0.164 31.661 31.823 0.003 0.000 0.680 26 V HN 0.270 nan 8.190 nan 0.000 0.469 27 L N -1.157 120.073 121.223 0.013 0.000 2.145 27 L HA 0.227 4.567 4.340 -0.000 0.000 0.201 27 L C 1.219 178.100 176.870 0.018 0.000 1.075 27 L CA 2.356 57.205 54.840 0.016 0.000 0.773 27 L CB 0.418 42.493 42.059 0.028 0.000 0.936 27 L HN 0.522 nan 8.230 nan 0.000 0.451 28 T N -3.797 110.770 114.554 0.022 0.000 2.659 28 T HA 0.190 4.540 4.350 -0.000 0.000 0.289 28 T C -0.881 173.832 174.700 0.021 0.000 1.480 28 T CA -0.030 62.083 62.100 0.022 0.000 1.039 28 T CB 0.315 69.200 68.868 0.028 0.000 1.886 28 T HN -0.069 nan 8.240 nan 0.000 0.444 29 T N 1.930 116.497 114.554 0.022 0.000 2.780 29 T HA 0.476 4.826 4.350 -0.000 0.000 0.294 29 T C 1.512 176.228 174.700 0.026 0.000 0.949 29 T CA 0.145 62.257 62.100 0.020 0.000 1.074 29 T CB 1.099 69.977 68.868 0.017 0.000 0.910 29 T HN 0.781 nan 8.240 nan 0.000 0.501 30 V N 1.335 121.262 119.914 0.022 0.000 2.922 30 V HA 0.582 4.702 4.120 -0.000 0.000 0.242 30 V C 1.183 177.289 176.094 0.019 0.000 1.094 30 V CA 0.719 63.035 62.300 0.027 0.000 1.106 30 V CB -1.454 30.382 31.823 0.023 0.000 0.799 30 V HN 1.190 nan 8.190 nan 0.000 0.474 31 G N 0.343 109.148 108.800 0.009 0.000 2.741 31 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.222 31 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.222 31 G C -0.221 174.676 174.900 -0.005 0.000 1.364 31 G CA -0.171 44.931 45.100 0.004 0.000 0.866 31 G HN 0.633 nan 8.290 nan 0.000 0.555 32 T N 0.767 115.318 114.554 -0.005 0.000 2.832 32 T HA 0.557 4.907 4.350 -0.000 0.000 0.296 32 T C 0.448 175.142 174.700 -0.010 0.000 0.968 32 T CA 0.527 62.620 62.100 -0.012 0.000 1.107 32 T CB 0.060 68.922 68.868 -0.010 0.000 0.916 32 T HN 0.607 nan 8.240 nan 0.000 0.517 33 I N 3.319 123.876 120.570 -0.021 0.000 2.534 33 I HA 0.245 4.415 4.170 -0.000 0.000 0.286 33 I C 0.538 176.642 176.117 -0.020 0.000 1.094 33 I CA -0.998 60.297 61.300 -0.009 0.000 1.055 33 I CB 2.166 40.165 38.000 -0.002 0.000 1.225 33 I HN 0.575 nan 8.210 nan 0.000 0.435 34 T N 2.160 116.715 114.554 0.001 0.000 2.897 34 T HA 0.306 4.656 4.350 -0.000 0.000 0.294 34 T C -1.906 172.810 174.700 0.027 0.000 1.004 34 T CA -1.693 60.407 62.100 0.000 0.000 1.106 34 T CB 1.468 70.337 68.868 0.001 0.000 0.949 34 T HN 0.263 nan 8.240 nan 0.000 0.520 35 P HA -0.151 nan 4.420 nan 0.000 0.218 35 P C 1.249 178.599 177.300 0.084 0.000 1.150 35 P CA 1.293 64.421 63.100 0.047 0.000 0.841 35 P CB 0.138 31.848 31.700 0.017 0.000 0.784 36 E N -0.769 119.458 120.200 0.045 0.000 2.046 36 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 36 E C 2.260 178.873 176.600 0.021 0.000 0.982 36 E CA 1.496 57.912 56.400 0.028 0.000 0.800 36 E CB -0.422 29.282 29.700 0.008 0.000 0.756 36 E HN 0.316 nan 8.360 nan 0.000 0.449 37 S N 1.070 116.784 115.700 0.024 0.000 2.359 37 S HA -0.249 4.221 4.470 -0.000 0.000 0.223 37 S C 1.976 176.571 174.600 -0.008 0.000 1.039 37 S CA 1.031 59.230 58.200 -0.002 0.000 1.042 37 S CB -0.788 62.417 63.200 0.009 0.000 0.915 37 S HN 0.253 nan 8.310 nan 0.000 0.439 38 F N 2.060 121.942 119.950 -0.113 0.000 2.087 38 F HA -0.180 4.347 4.527 0.000 0.000 0.299 38 F C 2.668 178.381 175.800 -0.144 0.000 1.100 38 F CA 1.056 58.969 58.000 -0.144 0.000 1.226 38 F CB -1.009 37.930 39.000 -0.101 0.000 0.983 38 F HN 0.329 nan 8.300 nan 0.000 0.479 39 C N 0.010 119.297 119.300 -0.021 0.000 2.425 39 C HA -0.160 4.300 4.460 -0.000 0.000 0.277 39 C C 2.659 177.560 174.990 -0.149 0.000 1.280 39 C CA 1.143 60.112 59.018 -0.082 0.000 1.744 39 C CB -1.137 26.605 27.740 0.002 0.000 1.989 39 C HN 0.424 nan 8.230 nan 0.000 0.491 40 K N 0.393 120.711 120.400 -0.137 0.000 2.062 40 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 40 K C 1.889 178.357 176.600 -0.220 0.000 1.051 40 K CA 0.916 57.123 56.287 -0.134 0.000 0.941 40 K CB -0.381 32.053 32.500 -0.109 0.000 0.719 40 K HN 0.311 nan 8.250 nan 0.000 0.440 41 L N 1.406 122.412 121.223 -0.363 0.000 1.989 41 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 41 L C 1.887 178.318 176.870 -0.731 0.000 1.071 41 L CA 1.664 56.135 54.840 -0.616 0.000 0.749 41 L CB -0.330 41.231 42.059 -0.830 0.000 0.890 41 L HN 0.132 nan 8.230 nan 0.000 0.431 42 I N -0.297 119.848 120.570 -0.707 0.000 2.361 42 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 42 I C 2.383 178.394 176.117 -0.176 0.000 1.133 42 I CA 1.241 62.267 61.300 -0.456 0.000 1.413 42 I CB -1.327 36.427 38.000 -0.411 0.000 1.073 42 I HN 0.364 nan 8.210 nan 0.000 0.424 43 K N -0.305 120.014 120.400 -0.135 0.000 2.217 43 K HA -0.165 4.155 4.320 -0.000 0.000 0.202 43 K C 2.085 178.709 176.600 0.039 0.000 1.051 43 K CA 0.745 57.014 56.287 -0.030 0.000 0.952 43 K CB -0.347 32.142 32.500 -0.019 0.000 0.736 43 K HN 0.305 nan 8.250 nan 0.000 0.453 44 Y N 0.332 120.557 120.300 -0.125 0.000 2.133 44 Y HA -0.211 4.339 4.550 -0.000 0.000 0.287 44 Y C 1.743 177.680 175.900 0.061 0.000 1.134 44 Y CA 1.297 59.358 58.100 -0.064 0.000 1.133 44 Y CB -0.560 37.808 38.460 -0.153 0.000 0.987 44 Y HN -0.004 nan 8.280 nan 0.000 0.502 45 W N 1.164 122.209 121.300 -0.425 0.000 2.387 45 W HA -0.164 4.496 4.660 -0.000 0.000 0.272 45 W C 1.663 178.050 176.519 -0.219 0.000 1.224 45 W CA 1.291 58.344 57.345 -0.488 0.000 1.210 45 W CB -1.042 28.188 29.460 -0.383 0.000 1.125 45 W HN 0.237 nan 8.180 nan 0.000 0.572 46 N N -0.610 118.133 118.700 0.070 0.000 2.373 46 N HA -0.036 4.704 4.740 -0.000 0.000 0.181 46 N C 1.199 176.732 175.510 0.039 0.000 1.082 46 N CA 0.686 53.770 53.050 0.056 0.000 0.885 46 N CB 0.090 38.607 38.487 0.051 0.000 0.977 46 N HN 0.322 nan 8.380 nan 0.000 0.462 47 E N 0.101 120.319 120.200 0.030 0.000 2.372 47 E HA 0.279 4.629 4.350 -0.000 0.000 0.201 47 E C 0.211 176.834 176.600 0.038 0.000 0.938 47 E CA -0.191 56.236 56.400 0.045 0.000 0.944 47 E CB 0.431 30.175 29.700 0.074 0.000 0.937 47 E HN 0.134 nan 8.360 nan 0.000 0.495 48 A N 1.721 124.531 122.820 -0.017 0.000 2.537 48 A HA 0.138 4.458 4.320 -0.000 0.000 0.260 48 A C 0.050 177.643 177.584 0.015 0.000 1.082 48 A CA 0.631 52.665 52.037 -0.005 0.000 0.765 48 A CB 0.072 18.981 19.000 -0.151 0.000 1.019 48 A HN -0.020 nan 8.150 nan 0.000 0.507 49 T N 2.128 116.703 114.554 0.035 0.000 2.885 49 T HA 0.496 4.846 4.350 -0.000 0.000 0.285 49 T C -0.395 174.312 174.700 0.011 0.000 1.019 49 T CA -0.345 61.758 62.100 0.006 0.000 1.010 49 T CB 1.409 70.292 68.868 0.025 0.000 1.022 49 T HN 0.410 nan 8.240 nan 0.000 0.466 50 V N 3.353 123.235 119.914 -0.053 0.000 2.350 50 V HA 0.266 4.386 4.120 -0.000 0.000 0.276 50 V C -0.223 175.862 176.094 -0.015 0.000 1.028 50 V CA -1.121 61.158 62.300 -0.035 0.000 0.860 50 V CB 0.697 32.437 31.823 -0.138 0.000 0.990 50 V HN 0.919 nan 8.190 nan 0.000 0.453 51 W N 7.506 128.783 121.300 -0.038 0.000 2.347 51 W HA 0.146 4.806 4.660 0.000 0.000 0.333 51 W C 0.490 176.990 176.519 -0.031 0.000 1.383 51 W CA -0.098 57.232 57.345 -0.025 0.000 1.283 51 W CB 0.084 29.539 29.460 -0.009 0.000 1.253 51 W HN 0.815 nan 8.180 nan 0.000 0.563 57 K N 0.675 121.059 120.400 -0.026 0.000 2.426 57 K HA 0.467 4.787 4.320 -0.000 0.000 0.251 57 K C -0.602 175.981 176.600 -0.028 0.000 0.941 57 K CA -0.967 55.317 56.287 -0.005 0.000 0.808 57 K CB 2.947 35.443 32.500 -0.008 0.000 1.265 57 K HN -0.131 nan 8.250 nan 0.000 0.432 58 K N 4.034 124.437 120.400 0.005 0.000 2.265 58 K HA 0.401 4.721 4.320 -0.000 0.000 0.267 58 K C -0.677 175.881 176.600 -0.070 0.000 0.994 58 K CA -0.364 55.910 56.287 -0.021 0.000 0.860 58 K CB 0.628 33.139 32.500 0.018 0.000 1.099 58 K HN 0.514 nan 8.250 nan 0.000 0.448 62 Y N 1.476 121.611 120.300 -0.274 0.000 2.341 62 Y HA 0.478 5.028 4.550 -0.000 0.000 0.337 62 Y C -0.449 175.279 175.900 -0.286 0.000 1.014 62 Y CA -0.620 57.223 58.100 -0.429 0.000 1.111 62 Y CB 1.170 39.096 38.460 -0.890 0.000 1.194 62 Y HN 0.048 nan 8.280 nan 0.000 0.462 63 N N 4.270 122.900 118.700 -0.116 0.000 2.791 63 N HA 0.246 4.986 4.740 -0.000 0.000 0.265 63 N C -2.994 172.462 175.510 -0.089 0.000 1.580 63 N CA -1.299 51.720 53.050 -0.050 0.000 0.809 63 N CB 1.205 39.696 38.487 0.007 0.000 1.178 63 N HN 0.301 nan 8.380 nan 0.000 0.499 67 I N 3.533 124.026 120.570 -0.129 0.000 2.331 67 I HA 0.657 4.827 4.170 -0.000 0.000 0.292 67 I C -0.353 175.630 176.117 -0.223 0.000 0.998 67 I CA -0.882 60.316 61.300 -0.171 0.000 1.267 67 I CB 1.839 39.759 38.000 -0.134 0.000 1.386 67 I HN 0.581 nan 8.210 nan 0.000 0.476 68 V N 4.878 124.563 119.914 -0.382 0.000 2.555 68 V HA 0.230 4.350 4.120 -0.000 0.000 0.302 68 V C -0.195 175.757 176.094 -0.238 0.000 1.038 68 V CA -0.793 61.278 62.300 -0.383 0.000 0.887 68 V CB 1.951 33.408 31.823 -0.611 0.000 0.991 68 V HN 0.598 nan 8.190 nan 0.000 0.434 69 D N 2.982 123.241 120.400 -0.236 0.000 2.338 69 D HA 0.096 4.736 4.640 -0.000 0.000 0.255 69 D C 0.945 177.131 176.300 -0.189 0.000 1.237 69 D CA -0.062 53.675 54.000 -0.440 0.000 0.883 69 D CB 1.411 42.014 40.800 -0.328 0.000 1.087 69 D HN 0.576 nan 8.370 nan 0.000 0.485 70 K N 3.738 124.065 120.400 -0.123 0.000 2.211 70 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 70 K C 1.750 178.340 176.600 -0.017 0.000 1.047 70 K CA 1.158 57.482 56.287 0.063 0.000 0.935 70 K CB 0.179 32.725 32.500 0.077 0.000 0.728 70 K HN 0.347 nan 8.250 nan 0.000 0.452 71 R N -0.908 119.537 120.500 -0.093 0.000 2.117 71 R HA -0.099 4.241 4.340 -0.000 0.000 0.243 71 R C 0.951 177.239 176.300 -0.019 0.000 1.143 71 R CA 1.869 57.934 56.100 -0.059 0.000 0.968 71 R CB -0.281 29.972 30.300 -0.077 0.000 0.863 71 R HN 0.399 nan 8.270 nan 0.000 0.444 72 T N -2.790 111.760 114.554 -0.007 0.000 3.403 72 T HA 0.143 4.493 4.350 -0.000 0.000 0.308 72 T C -0.405 174.311 174.700 0.026 0.000 0.952 72 T CA -0.536 61.573 62.100 0.015 0.000 0.970 72 T CB 0.609 69.494 68.868 0.028 0.000 1.189 72 T HN -0.003 nan 8.240 nan 0.000 0.528 73 E N 1.922 122.142 120.200 0.033 0.000 2.269 73 E HA -0.171 4.179 4.350 -0.000 0.000 0.223 73 E C 0.091 176.704 176.600 0.022 0.000 1.244 73 E CA 1.369 57.802 56.400 0.055 0.000 0.713 73 E CB -1.816 27.928 29.700 0.074 0.000 1.178 73 E HN 0.864 nan 8.360 nan 0.000 0.370 74 T N -2.792 111.760 114.554 -0.004 0.000 2.824 74 T HA 0.475 4.825 4.350 -0.000 0.000 0.280 74 T C 0.258 174.906 174.700 -0.086 0.000 0.995 74 T CA -0.732 61.369 62.100 0.001 0.000 1.009 74 T CB 1.777 70.700 68.868 0.093 0.000 0.955 74 T HN -0.039 nan 8.240 nan 0.000 0.452 75 V N 4.681 124.555 119.914 -0.067 0.000 2.450 75 V HA 0.396 4.516 4.120 -0.000 0.000 0.281 75 V C 1.438 177.421 176.094 -0.185 0.000 1.019 75 V CA 0.509 62.742 62.300 -0.111 0.000 1.062 75 V CB 0.074 31.871 31.823 -0.044 0.000 0.979 75 V HN 1.156 nan 8.190 nan 0.000 0.477 76 A N 4.293 126.910 122.820 -0.337 0.000 2.169 76 A HA 0.764 5.084 4.320 -0.000 0.000 0.210 76 A C 0.896 178.365 177.584 -0.191 0.000 1.168 76 A CA 0.774 52.481 52.037 -0.548 0.000 0.813 76 A CB 0.214 18.669 19.000 -0.908 0.000 0.861 76 A HN 1.338 nan 8.150 nan 0.000 0.481 77 A N -2.412 120.331 122.820 -0.128 0.000 2.569 77 A HA 0.598 4.918 4.320 -0.000 0.000 0.292 77 A C -0.599 176.960 177.584 -0.042 0.000 1.032 77 A CA 0.337 52.334 52.037 -0.066 0.000 0.669 77 A CB 0.184 19.136 19.000 -0.080 0.000 1.290 77 A HN 0.550 nan 8.150 nan 0.000 0.422 78 T N -0.699 113.851 114.554 -0.008 0.000 2.900 78 T HA 0.838 5.188 4.350 -0.000 0.000 0.303 78 T C -0.327 174.386 174.700 0.022 0.000 1.142 78 T CA 0.310 62.421 62.100 0.017 0.000 1.007 78 T CB 1.775 70.677 68.868 0.057 0.000 1.156 78 T HN 2.344 nan 8.240 nan 0.000 0.490 79 G N 2.343 111.157 108.800 0.023 0.000 2.703 79 G HA2 0.543 4.503 3.960 -0.000 0.000 0.294 79 G HA3 0.543 4.503 3.960 -0.000 0.000 0.294 79 G C -1.979 172.918 174.900 -0.004 0.000 1.451 79 G CA -0.558 44.552 45.100 0.017 0.000 0.869 79 G HN 0.727 nan 8.290 nan 0.000 0.516 80 N N -0.384 118.301 118.700 -0.024 0.000 2.262 80 N HA 0.698 5.438 4.740 -0.000 0.000 0.295 80 N C -1.524 173.940 175.510 -0.077 0.000 1.161 80 N CA -0.692 52.312 53.050 -0.078 0.000 0.767 80 N CB 2.354 40.763 38.487 -0.130 0.000 1.499 80 N HN 0.635 nan 8.380 nan 0.000 0.476 81 I N 2.709 123.220 120.570 -0.099 0.000 2.512 81 I HA 0.410 4.580 4.170 -0.000 0.000 0.287 81 I C -1.298 174.745 176.117 -0.124 0.000 1.069 81 I CA -0.727 60.522 61.300 -0.084 0.000 1.056 81 I CB 0.889 38.847 38.000 -0.070 0.000 1.229 81 I HN 0.340 nan 8.210 nan 0.000 0.429 82 I N 8.041 128.528 120.570 -0.140 0.000 2.353 82 I HA 0.374 4.544 4.170 -0.000 0.000 0.293 82 I C -0.043 176.013 176.117 -0.102 0.000 0.992 82 I CA -0.697 60.448 61.300 -0.258 0.000 1.268 82 I CB 1.311 39.108 38.000 -0.339 0.000 1.387 82 I HN 0.361 nan 8.210 nan 0.000 0.478 83 I N 5.209 125.686 120.570 -0.154 0.000 2.359 83 I HA 0.346 4.516 4.170 -0.000 0.000 0.294 83 I C 0.374 176.458 176.117 -0.054 0.000 0.987 83 I CA -0.551 60.707 61.300 -0.069 0.000 1.225 83 I CB 1.111 39.037 38.000 -0.123 0.000 1.366 83 I HN 0.633 nan 8.210 nan 0.000 0.466 84 E N 6.484 126.710 120.200 0.042 0.000 2.238 84 E HA 0.451 4.801 4.350 -0.000 0.000 0.267 84 E C -1.026 175.617 176.600 0.072 0.000 0.887 84 E CA -0.888 55.547 56.400 0.058 0.000 0.769 84 E CB 2.258 32.041 29.700 0.139 0.000 1.187 84 E HN 0.526 nan 8.360 nan 0.000 0.416 85 R N 3.535 124.083 120.500 0.080 0.000 2.294 85 R HA 0.332 4.672 4.340 -0.000 0.000 0.319 85 R C -0.422 175.960 176.300 0.137 0.000 0.984 85 R CA -0.315 55.853 56.100 0.112 0.000 0.861 85 R CB 0.883 31.272 30.300 0.147 0.000 1.104 85 R HN 0.469 nan 8.270 nan 0.000 0.451 86 K N 3.297 123.791 120.400 0.156 0.000 2.380 86 K HA 0.381 4.701 4.320 -0.000 0.000 0.243 86 K C 0.672 177.355 176.600 0.139 0.000 1.071 86 K CA -0.861 55.517 56.287 0.151 0.000 0.942 86 K CB 0.992 33.605 32.500 0.188 0.000 1.324 86 K HN 0.432 nan 8.250 nan 0.000 0.517 87 I N 0.854 121.492 120.570 0.114 0.000 3.039 87 I HA 0.039 4.209 4.170 -0.000 0.000 0.270 87 I C 1.162 177.320 176.117 0.068 0.000 1.150 87 I CA 0.016 61.368 61.300 0.087 0.000 1.448 87 I CB 0.314 38.351 38.000 0.061 0.000 1.197 87 I HN 0.527 nan 8.210 nan 0.000 0.450 88 I N -0.722 119.894 120.570 0.077 0.000 3.292 88 I HA -0.067 4.103 4.170 -0.000 0.000 0.279 88 I C 0.349 176.490 176.117 0.039 0.000 1.268 88 I CA 0.063 61.384 61.300 0.035 0.000 1.342 88 I CB -0.038 38.017 38.000 0.091 0.000 1.366 88 I HN 0.348 nan 8.210 nan 0.000 0.615 89 H N 1.452 120.396 119.070 -0.209 0.000 2.692 89 H HA -0.141 4.415 4.556 -0.000 0.000 0.316 89 H C -0.185 175.040 175.328 -0.171 0.000 1.176 89 H CA 0.880 56.741 56.048 -0.310 0.000 1.142 89 H CB -1.435 27.875 29.762 -0.754 0.000 1.475 89 H HN 0.876 nan 8.280 nan 0.000 0.423 90 E N -0.936 119.246 120.200 -0.031 0.000 2.320 90 E HA -0.209 4.141 4.350 -0.000 0.000 0.234 90 E C 0.625 177.250 176.600 0.042 0.000 1.183 90 E CA 0.756 57.157 56.400 0.002 0.000 0.713 90 E CB -1.501 28.193 29.700 -0.010 0.000 1.226 90 E HN 0.653 nan 8.360 nan 0.000 0.382 91 L N -2.643 118.621 121.223 0.068 0.000 3.608 91 L HA -0.218 4.122 4.340 -0.000 0.000 0.422 91 L C 1.092 178.025 176.870 0.105 0.000 1.260 91 L CA 0.561 55.468 54.840 0.113 0.000 0.889 91 L CB -2.298 39.856 42.059 0.159 0.000 1.821 91 L HN 0.530 nan 8.230 nan 0.000 0.884 92 G N 0.264 109.131 108.800 0.111 0.000 2.667 92 G HA2 0.500 4.460 3.960 -0.000 0.000 0.250 92 G HA3 0.500 4.460 3.960 -0.000 0.000 0.250 92 G C -0.093 174.932 174.900 0.209 0.000 1.212 92 G CA -0.577 44.619 45.100 0.160 0.000 0.874 92 G HN 0.171 nan 8.290 nan 0.000 0.561 93 L N -0.455 120.900 121.223 0.221 0.000 2.317 93 L HA 0.455 4.795 4.340 -0.000 0.000 0.281 93 L C -0.239 176.645 176.870 0.024 0.000 1.024 93 L CA -0.767 54.139 54.840 0.111 0.000 0.810 93 L CB 1.877 43.965 42.059 0.047 0.000 1.240 93 L HN 0.540 nan 8.230 nan 0.000 0.427 94 C N 2.722 121.988 119.300 -0.056 0.000 2.396 94 C HA 0.822 5.282 4.460 -0.000 0.000 0.321 94 C C 0.562 175.384 174.990 -0.280 0.000 1.233 94 C CA -0.422 58.419 59.018 -0.295 0.000 1.440 94 C CB 0.479 28.049 27.740 -0.283 0.000 2.110 94 C HN 0.915 nan 8.230 nan 0.000 0.473 95 G N 4.182 112.777 108.800 -0.342 0.000 2.400 95 G HA2 0.550 4.510 3.960 -0.000 0.000 0.301 95 G HA3 0.550 4.510 3.960 -0.000 0.000 0.301 95 G C -0.858 173.751 174.900 -0.485 0.000 1.154 95 G CA -0.077 44.864 45.100 -0.264 0.000 0.852 95 G HN 0.907 nan 8.290 nan 0.000 0.511 96 H N 1.980 120.985 119.070 -0.108 0.000 2.860 96 H HA 0.239 4.795 4.556 -0.000 0.000 0.312 96 H C -0.383 174.883 175.328 -0.103 0.000 0.995 96 H CA -0.358 55.630 56.048 -0.100 0.000 1.311 96 H CB 1.706 31.406 29.762 -0.104 0.000 1.478 96 H HN 0.265 nan 8.280 nan 0.000 0.508 97 I N 3.836 124.391 120.570 -0.024 0.000 2.416 97 I HA 0.022 4.192 4.170 -0.000 0.000 0.288 97 I C 0.286 176.378 176.117 -0.040 0.000 1.051 97 I CA 0.296 61.567 61.300 -0.047 0.000 1.375 97 I CB 0.479 38.431 38.000 -0.080 0.000 1.407 97 I HN 0.416 nan 8.210 nan 0.000 0.516 98 E N 4.888 125.074 120.200 -0.024 0.000 2.392 98 E HA 0.227 4.577 4.350 -0.000 0.000 0.269 98 E C -0.831 175.778 176.600 0.015 0.000 0.924 98 E CA -0.709 55.688 56.400 -0.005 0.000 0.784 98 E CB 1.355 31.056 29.700 0.003 0.000 1.292 98 E HN 0.458 nan 8.360 nan 0.000 0.447 99 D N 1.078 121.500 120.400 0.036 0.000 2.740 99 D HA -0.170 4.470 4.640 -0.000 0.000 0.231 99 D C -0.195 176.136 176.300 0.051 0.000 1.194 99 D CA 0.705 54.737 54.000 0.054 0.000 0.673 99 D CB -0.863 39.988 40.800 0.084 0.000 0.995 99 D HN 0.233 nan 8.370 nan 0.000 0.411 100 I N 0.370 120.970 120.570 0.050 0.000 2.396 100 I HA 0.438 4.608 4.170 -0.000 0.000 0.289 100 I C 0.929 177.062 176.117 0.027 0.000 1.056 100 I CA -0.421 60.910 61.300 0.051 0.000 1.365 100 I CB 0.817 38.875 38.000 0.095 0.000 1.407 100 I HN 0.217 nan 8.210 nan 0.000 0.509 101 A N 6.800 129.628 122.820 0.013 0.000 2.437 101 A HA 0.636 4.956 4.320 -0.000 0.000 0.293 101 A C -1.017 176.559 177.584 -0.013 0.000 1.038 101 A CA -0.487 51.549 52.037 -0.001 0.000 0.708 101 A CB 1.363 20.373 19.000 0.018 0.000 1.251 101 A HN 0.336 nan 8.150 nan 0.000 0.409 102 V N 3.660 123.554 119.914 -0.033 0.000 2.439 102 V HA 0.255 4.375 4.120 -0.000 0.000 0.282 102 V C 0.743 176.846 176.094 0.016 0.000 1.039 102 V CA -0.896 61.389 62.300 -0.025 0.000 0.913 102 V CB 1.509 33.295 31.823 -0.061 0.000 0.983 102 V HN 0.946 nan 8.190 nan 0.000 0.460 103 N N 2.689 121.427 118.700 0.063 0.000 2.441 103 N HA -0.053 4.687 4.740 -0.000 0.000 0.251 103 N C 1.620 177.201 175.510 0.119 0.000 1.242 103 N CA 0.785 53.903 53.050 0.112 0.000 0.898 103 N CB 1.348 39.949 38.487 0.189 0.000 1.100 103 N HN 0.813 nan 8.380 nan 0.000 0.443 104 S N 3.409 119.152 115.700 0.072 0.000 2.383 104 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 104 S C 1.151 175.753 174.600 0.005 0.000 1.030 104 S CA 1.208 59.425 58.200 0.028 0.000 1.002 104 S CB -0.088 63.118 63.200 0.010 0.000 0.829 104 S HN 0.702 nan 8.310 nan 0.000 0.467 105 K N -0.629 119.770 120.400 -0.002 0.000 2.487 105 K HA 0.115 4.435 4.320 -0.000 0.000 0.192 105 K C 0.278 176.675 176.600 -0.338 0.000 1.027 105 K CA 0.516 56.704 56.287 -0.165 0.000 1.054 105 K CB -0.095 32.264 32.500 -0.235 0.000 0.824 105 K HN 0.556 nan 8.250 nan 0.000 0.510 106 Y N 0.692 121.000 120.300 0.014 0.000 2.557 106 Y HA 0.170 4.721 4.550 0.000 0.000 0.247 106 Y C 0.415 176.293 175.900 -0.036 0.000 1.164 106 Y CA -0.621 57.488 58.100 0.015 0.000 1.218 106 Y CB 0.611 39.092 38.460 0.035 0.000 1.210 106 Y HN -0.012 nan 8.280 nan 0.000 0.529 107 Q N -0.212 119.613 119.800 0.041 0.000 2.454 107 Q HA 0.301 4.641 4.340 -0.000 0.000 0.247 107 Q C 1.292 177.277 176.000 -0.025 0.000 1.028 107 Q CA 1.229 57.026 55.803 -0.011 0.000 0.910 107 Q CB 0.480 29.197 28.738 -0.036 0.000 1.276 107 Q HN 0.576 nan 8.270 nan 0.000 0.489 108 G N 0.984 109.757 108.800 -0.046 0.000 2.180 108 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.263 108 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.263 108 G C 0.371 175.255 174.900 -0.027 0.000 0.989 108 G CA 0.777 45.853 45.100 -0.040 0.000 0.692 108 G HN 0.668 nan 8.290 nan 0.000 0.526 109 Q N -0.988 118.793 119.800 -0.032 0.000 2.247 109 Q HA 0.421 4.761 4.340 -0.000 0.000 0.204 109 Q C 1.874 177.828 176.000 -0.077 0.000 0.872 109 Q CA 0.460 56.239 55.803 -0.040 0.000 0.951 109 Q CB 0.570 29.287 28.738 -0.035 0.000 1.099 109 Q HN 1.393 nan 8.270 nan 0.000 0.501 110 G N 0.724 109.488 108.800 -0.060 0.000 2.157 110 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.248 110 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.248 110 G C 0.693 175.549 174.900 -0.074 0.000 0.979 110 G CA 0.299 45.373 45.100 -0.044 0.000 0.650 110 G HN 0.360 nan 8.290 nan 0.000 0.529 111 L N 0.467 121.609 121.223 -0.136 0.000 2.141 111 L HA 0.123 4.463 4.340 -0.000 0.000 0.209 111 L C 3.053 179.879 176.870 -0.073 0.000 1.094 111 L CA 1.493 56.231 54.840 -0.171 0.000 0.763 111 L CB -0.709 41.192 42.059 -0.264 0.000 0.908 111 L HN 0.318 nan 8.230 nan 0.000 0.437 112 G N 0.554 109.337 108.800 -0.029 0.000 2.446 112 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.217 112 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.217 112 G C 1.683 176.710 174.900 0.211 0.000 1.168 112 G CA 1.025 46.154 45.100 0.048 0.000 0.771 112 G HN 0.334 nan 8.290 nan 0.000 0.551 113 K N 0.050 120.587 120.400 0.228 0.000 2.097 113 K HA 0.120 4.440 4.320 -0.000 0.000 0.205 113 K C 2.452 179.060 176.600 0.013 0.000 1.050 113 K CA 0.603 56.940 56.287 0.083 0.000 0.938 113 K CB -0.260 32.249 32.500 0.015 0.000 0.718 113 K HN 0.322 nan 8.250 nan 0.000 0.442 114 L N 0.789 122.009 121.223 -0.004 0.000 2.046 114 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 114 L C 2.479 179.337 176.870 -0.019 0.000 1.077 114 L CA 0.616 55.441 54.840 -0.026 0.000 0.747 114 L CB -0.563 41.462 42.059 -0.056 0.000 0.896 114 L HN 0.289 nan 8.230 nan 0.000 0.432 115 L N 0.118 121.334 121.223 -0.012 0.000 2.017 115 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 115 L C 2.448 179.325 176.870 0.012 0.000 1.073 115 L CA 1.783 56.618 54.840 -0.007 0.000 0.745 115 L CB -0.441 41.614 42.059 -0.005 0.000 0.894 115 L HN 0.049 nan 8.230 nan 0.000 0.432 116 I N -0.112 120.486 120.570 0.046 0.000 2.163 116 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 116 I C 2.240 178.379 176.117 0.037 0.000 1.085 116 I CA 1.405 62.746 61.300 0.068 0.000 1.347 116 I CB -1.589 36.471 38.000 0.099 0.000 1.044 116 I HN 0.302 nan 8.210 nan 0.000 0.408 117 D N 0.601 121.008 120.400 0.011 0.000 2.133 117 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 117 D C 2.284 178.560 176.300 -0.041 0.000 0.997 117 D CA 1.067 55.059 54.000 -0.015 0.000 0.840 117 D CB -0.183 40.606 40.800 -0.019 0.000 0.947 117 D HN 0.337 nan 8.370 nan 0.000 0.452 118 Q N -0.074 119.704 119.800 -0.036 0.000 2.119 118 Q HA -0.043 4.297 4.340 -0.000 0.000 0.201 118 Q C 2.634 178.583 176.000 -0.084 0.000 0.972 118 Q CA 0.507 56.278 55.803 -0.053 0.000 0.847 118 Q CB -0.331 28.384 28.738 -0.039 0.000 0.903 118 Q HN 0.404 nan 8.270 nan 0.000 0.433 119 L N -0.288 120.892 121.223 -0.072 0.000 2.017 119 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 119 L C 2.475 179.246 176.870 -0.166 0.000 1.073 119 L CA 0.788 55.572 54.840 -0.094 0.000 0.745 119 L CB -0.647 41.383 42.059 -0.049 0.000 0.894 119 L HN 0.026 nan 8.230 nan 0.000 0.432 120 V N -0.405 119.396 119.914 -0.188 0.000 2.287 120 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 120 V C 2.601 178.427 176.094 -0.446 0.000 1.053 120 V CA 2.459 64.509 62.300 -0.417 0.000 1.027 120 V CB -0.704 30.908 31.823 -0.353 0.000 0.646 120 V HN 0.475 nan 8.190 nan 0.000 0.447 121 T N 0.093 114.511 114.554 -0.227 0.000 2.684 121 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 121 T C 1.779 176.378 174.700 -0.169 0.000 1.036 121 T CA 1.990 64.012 62.100 -0.130 0.000 1.148 121 T CB -0.319 68.499 68.868 -0.084 0.000 0.863 121 T HN 0.350 nan 8.240 nan 0.000 0.436 122 I N 0.819 121.254 120.570 -0.226 0.000 2.226 122 I HA -0.109 4.061 4.170 -0.000 0.000 0.245 122 I C 2.829 178.701 176.117 -0.409 0.000 1.100 122 I CA 1.286 62.372 61.300 -0.358 0.000 1.374 122 I CB -0.657 37.152 38.000 -0.318 0.000 1.057 122 I HN 0.310 nan 8.210 nan 0.000 0.413 123 G N 0.740 109.385 108.800 -0.257 0.000 2.433 123 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 123 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 123 G C 1.431 176.366 174.900 0.058 0.000 1.186 123 G CA 0.516 45.547 45.100 -0.115 0.000 0.779 123 G HN 0.189 nan 8.290 nan 0.000 0.543 124 F N 1.725 121.621 119.950 -0.091 0.000 2.234 124 F HA 0.047 4.574 4.527 -0.000 0.000 0.299 124 F C 2.304 178.072 175.800 -0.054 0.000 1.087 124 F CA 0.467 58.423 58.000 -0.072 0.000 1.340 124 F CB -0.607 38.341 39.000 -0.086 0.000 1.031 124 F HN 0.107 nan 8.300 nan 0.000 0.500 125 D N -1.151 119.297 120.400 0.081 0.000 2.178 125 D HA -0.183 4.457 4.640 -0.000 0.000 0.201 125 D C 2.129 178.484 176.300 0.092 0.000 0.980 125 D CA 1.110 55.120 54.000 0.017 0.000 0.842 125 D CB -0.455 40.287 40.800 -0.098 0.000 0.948 125 D HN 0.204 nan 8.370 nan 0.000 0.472 126 Y N -0.029 120.284 120.300 0.022 0.000 2.421 126 Y HA 0.139 4.689 4.550 0.000 0.000 0.292 126 Y C 2.053 177.951 175.900 -0.003 0.000 1.136 126 Y CA 0.952 59.048 58.100 -0.006 0.000 1.255 126 Y CB -0.155 38.293 38.460 -0.021 0.000 0.991 126 Y HN 0.099 nan 8.280 nan 0.000 0.552 127 G N -1.891 107.022 108.800 0.189 0.000 2.148 127 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.157 127 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.157 127 G C -0.062 174.906 174.900 0.114 0.000 1.012 127 G CA -0.387 44.776 45.100 0.106 0.000 0.677 127 G HN 0.208 nan 8.290 nan 0.000 0.506 128 C N 1.037 120.436 119.300 0.165 0.000 2.642 128 C HA 0.372 4.832 4.460 -0.000 0.000 0.420 128 C C 1.906 176.942 174.990 0.076 0.000 1.349 128 C CA 0.754 59.836 59.018 0.106 0.000 1.821 128 C CB -0.912 26.885 27.740 0.095 0.000 2.637 128 C HN 0.637 nan 8.230 nan 0.000 0.605 129 Y N 1.426 121.698 120.300 -0.046 0.000 2.523 129 Y HA 0.243 4.793 4.550 -0.000 0.000 0.279 129 Y C 0.647 176.482 175.900 -0.110 0.000 1.139 129 Y CA 0.166 58.186 58.100 -0.133 0.000 1.296 129 Y CB -0.305 38.038 38.460 -0.196 0.000 1.045 129 Y HN 0.708 nan 8.280 nan 0.000 0.538 130 K N 0.049 120.099 120.400 -0.583 0.000 2.597 130 K HA 0.567 4.887 4.320 -0.000 0.000 0.282 130 K C -1.952 174.469 176.600 -0.299 0.000 0.975 130 K CA -0.814 55.254 56.287 -0.365 0.000 0.867 130 K CB 1.272 33.448 32.500 -0.540 0.000 1.465 130 K HN 0.137 nan 8.250 nan 0.000 0.417 131 I N 2.818 123.270 120.570 -0.196 0.000 2.533 131 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 131 I C -0.375 175.677 176.117 -0.109 0.000 1.056 131 I CA -1.038 60.124 61.300 -0.229 0.000 1.057 131 I CB 1.909 39.738 38.000 -0.285 0.000 1.240 131 I HN 0.667 nan 8.210 nan 0.000 0.423 132 I N 4.723 125.201 120.570 -0.153 0.000 2.957 132 I HA 0.875 5.045 4.170 -0.000 0.000 0.310 132 I C -1.482 174.600 176.117 -0.058 0.000 1.063 132 I CA -0.995 60.277 61.300 -0.047 0.000 1.033 132 I CB 2.299 40.241 38.000 -0.098 0.000 1.230 132 I HN 0.512 nan 8.210 nan 0.000 0.447 133 L N 0.001 121.162 121.223 -0.103 0.000 2.775 133 L HA 0.690 5.030 4.340 -0.000 0.000 0.263 133 L C -1.777 174.964 176.870 -0.216 0.000 1.017 133 L CA -0.577 54.141 54.840 -0.203 0.000 0.891 133 L CB 1.722 43.524 42.059 -0.427 0.000 1.482 133 L HN 0.501 nan 8.230 nan 0.000 0.410 134 D N 0.535 120.827 120.400 -0.180 0.000 2.248 134 D HA 0.756 5.396 4.640 -0.000 0.000 0.246 134 D C -0.826 175.387 176.300 -0.145 0.000 1.027 134 D CA 0.048 53.970 54.000 -0.129 0.000 0.853 134 D CB 2.363 43.131 40.800 -0.054 0.000 1.243 134 D HN 1.035 nan 8.370 nan 0.000 0.462 135 C N -0.308 118.937 119.300 -0.092 0.000 3.332 135 C HA 0.548 5.008 4.460 -0.000 0.000 0.329 135 C C -0.732 174.275 174.990 0.028 0.000 1.434 135 C CA -0.873 58.138 59.018 -0.011 0.000 1.314 135 C CB 1.916 29.687 27.740 0.051 0.000 1.664 135 C HN 0.435 nan 8.230 nan 0.000 0.457 136 D N 0.850 121.285 120.400 0.059 0.000 2.312 136 D HA 0.204 4.844 4.640 -0.000 0.000 0.248 136 D C 0.913 177.249 176.300 0.060 0.000 1.086 136 D CA -0.064 53.963 54.000 0.046 0.000 0.948 136 D CB 1.319 42.142 40.800 0.037 0.000 1.162 136 D HN 0.681 nan 8.370 nan 0.000 0.446 137 E N 1.326 121.553 120.200 0.045 0.000 2.097 137 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 137 E C 1.739 178.371 176.600 0.054 0.000 1.000 137 E CA 1.087 57.516 56.400 0.048 0.000 0.804 137 E CB 0.043 29.763 29.700 0.034 0.000 0.740 137 E HN 0.525 nan 8.360 nan 0.000 0.454 138 K N 0.057 120.483 120.400 0.042 0.000 2.281 138 K HA -0.118 4.202 4.320 -0.000 0.000 0.203 138 K C 0.997 177.626 176.600 0.048 0.000 1.046 138 K CA 1.167 57.475 56.287 0.034 0.000 0.938 138 K CB -0.050 32.459 32.500 0.014 0.000 0.737 138 K HN -0.049 nan 8.250 nan 0.000 0.458 139 N N 0.946 119.696 118.700 0.083 0.000 2.230 139 N HA 0.030 4.770 4.740 -0.000 0.000 0.202 139 N C 1.316 176.971 175.510 0.241 0.000 1.119 139 N CA 0.071 53.201 53.050 0.134 0.000 0.851 139 N CB 0.682 39.253 38.487 0.141 0.000 0.990 139 N HN -0.017 nan 8.380 nan 0.000 0.497 140 V N 1.468 121.488 119.914 0.177 0.000 2.332 140 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 140 V C 2.276 178.468 176.094 0.164 0.000 1.055 140 V CA 1.500 63.905 62.300 0.175 0.000 1.038 140 V CB -0.141 31.746 31.823 0.106 0.000 0.651 140 V HN 0.242 nan 8.190 nan 0.000 0.450 141 K N -0.463 120.013 120.400 0.126 0.000 1.991 141 K HA -0.213 4.107 4.320 -0.000 0.000 0.212 141 K C 2.094 178.756 176.600 0.104 0.000 1.049 141 K CA 1.953 58.299 56.287 0.098 0.000 0.932 141 K CB -0.939 31.608 32.500 0.079 0.000 0.717 141 K HN 0.474 nan 8.250 nan 0.000 0.441 142 F N 1.279 121.194 119.950 -0.058 0.000 2.087 142 F HA -0.293 4.234 4.527 -0.000 0.000 0.299 142 F C 2.129 177.829 175.800 -0.167 0.000 1.100 142 F CA 1.623 59.526 58.000 -0.163 0.000 1.226 142 F CB -0.668 38.144 39.000 -0.314 0.000 0.983 142 F HN 0.040 nan 8.300 nan 0.000 0.479 143 Y N 0.438 120.686 120.300 -0.085 0.000 2.497 143 Y HA -0.109 4.441 4.550 0.000 0.000 0.292 143 Y C 2.304 178.162 175.900 -0.071 0.000 1.137 143 Y CA 1.181 59.134 58.100 -0.245 0.000 1.285 143 Y CB -0.468 37.860 38.460 -0.220 0.000 0.991 143 Y HN 0.223 nan 8.280 nan 0.000 0.556 144 E N 0.318 120.578 120.200 0.101 0.000 2.152 144 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 144 E C 1.774 178.383 176.600 0.015 0.000 0.983 144 E CA 0.888 57.341 56.400 0.089 0.000 0.818 144 E CB -0.075 29.668 29.700 0.071 0.000 0.758 144 E HN 0.464 nan 8.360 nan 0.000 0.467 145 K N 0.059 120.410 120.400 -0.081 0.000 2.211 145 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 145 K C 1.670 178.180 176.600 -0.150 0.000 1.050 145 K CA 0.751 56.965 56.287 -0.121 0.000 0.945 145 K CB 0.086 32.491 32.500 -0.158 0.000 0.732 145 K HN 0.130 nan 8.250 nan 0.000 0.451 146 C N 0.313 119.499 119.300 -0.190 0.000 2.626 146 C HA 0.216 4.676 4.460 -0.000 0.000 0.266 146 C C 1.419 176.476 174.990 0.112 0.000 1.317 146 C CA 0.257 59.233 59.018 -0.070 0.000 1.716 146 C CB -1.015 26.674 27.740 -0.085 0.000 1.819 146 C HN 0.770 nan 8.230 nan 0.000 0.578 147 G N -0.127 108.722 108.800 0.082 0.000 2.157 147 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.239 147 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.239 147 G C -0.096 174.792 174.900 -0.020 0.000 0.982 147 G CA -0.419 44.691 45.100 0.015 0.000 0.650 147 G HN 0.396 nan 8.290 nan 0.000 0.527 148 F N 1.502 121.445 119.950 -0.012 0.000 2.370 148 F HA 0.702 5.229 4.527 -0.000 0.000 0.324 148 F C 0.988 176.790 175.800 0.003 0.000 1.116 148 F CA -0.019 57.978 58.000 -0.005 0.000 1.123 148 F CB 1.747 40.746 39.000 -0.003 0.000 1.238 148 F HN 0.038 nan 8.300 nan 0.000 0.536 149 S N 0.772 116.568 115.700 0.161 0.000 2.568 149 S HA 0.262 4.732 4.470 -0.000 0.000 0.293 149 S C -0.808 173.848 174.600 0.094 0.000 1.089 149 S CA -1.034 57.223 58.200 0.095 0.000 0.945 149 S CB 1.573 64.797 63.200 0.041 0.000 1.077 149 S HN 0.527 nan 8.310 nan 0.000 0.485 150 N N 0.944 119.686 118.700 0.070 0.000 2.492 150 N HA 0.253 4.993 4.740 -0.000 0.000 0.262 150 N C 0.155 175.693 175.510 0.045 0.000 1.202 150 N CA 0.197 53.280 53.050 0.055 0.000 0.926 150 N CB 1.165 39.679 38.487 0.046 0.000 1.078 150 N HN 0.766 nan 8.380 nan 0.000 0.454 151 A N 1.759 124.603 122.820 0.040 0.000 2.530 151 A HA 0.477 4.797 4.320 -0.000 0.000 0.214 151 A C 0.596 178.199 177.584 0.031 0.000 1.352 151 A CA 0.686 52.745 52.037 0.035 0.000 1.035 151 A CB 0.205 19.227 19.000 0.036 0.000 1.296 151 A HN 0.781 nan 8.150 nan 0.000 0.563 152 G N -1.484 107.332 108.800 0.027 0.000 2.356 152 G HA2 0.457 4.417 3.960 -0.000 0.000 0.281 152 G HA3 0.457 4.417 3.960 -0.000 0.000 0.281 152 G C -1.845 173.068 174.900 0.021 0.000 1.246 152 G CA 0.210 45.326 45.100 0.025 0.000 0.889 152 G HN 0.620 nan 8.290 nan 0.000 0.486 153 V N 0.768 120.694 119.914 0.020 0.000 2.735 153 V HA 0.615 4.735 4.120 -0.000 0.000 0.310 153 V C 0.201 176.304 176.094 0.015 0.000 1.061 153 V CA -0.611 61.699 62.300 0.017 0.000 0.913 153 V CB 1.700 33.533 31.823 0.017 0.000 1.005 153 V HN 0.874 nan 8.190 nan 0.000 0.428 157 I N 1.470 122.047 120.570 0.012 0.000 2.586 157 I HA 0.509 4.679 4.170 -0.000 0.000 0.288 157 I C -1.132 174.993 176.117 0.013 0.000 1.147 157 I CA -0.545 60.763 61.300 0.012 0.000 1.047 157 I CB 1.606 39.613 38.000 0.012 0.000 1.244 157 I HN 0.752 nan 8.210 nan 0.000 0.429 158 R N 0.000 120.508 120.500 0.013 0.000 2.786 158 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 158 R CA 0.000 56.108 56.100 0.014 0.000 0.921 158 R CB 0.000 30.308 30.300 0.014 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535