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 1i1d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSLPDGFYIR RMEEGDLEQV TETLKVLTTV GTITPESFCK LIKYWNEATV DATA SEQUENCE WNDXXXKKIM QYNPMVIVDK RTETVAATGN IIIERKIIHE LGLCGHIEDI DATA SEQUENCE AVNSKYQGQG LGKLLIDQLV TIGFDYGCYK IILDCDEKNV KFYEKCGFSN DATA SEQUENCE AGVEMQIRK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 S N 0.213 115.922 115.700 0.014 0.000 2.608 2 S HA 0.835 5.304 4.470 -0.000 0.000 0.291 2 S C -0.144 174.472 174.600 0.027 0.000 1.146 2 S CA -0.864 57.352 58.200 0.026 0.000 1.043 2 S CB 1.891 65.110 63.200 0.031 0.000 1.037 2 S HN 0.401 nan 8.310 nan 0.000 0.520 3 L N 1.805 123.055 121.223 0.046 0.000 2.464 3 L HA 0.385 4.725 4.340 -0.000 0.000 0.264 3 L C -1.983 174.931 176.870 0.074 0.000 1.199 3 L CA -2.006 52.862 54.840 0.048 0.000 0.818 3 L CB 0.053 42.170 42.059 0.097 0.000 1.102 3 L HN 0.519 nan 8.230 nan 0.000 0.473 4 P HA 0.043 nan 4.420 nan 0.000 0.269 4 P C -1.244 176.209 177.300 0.255 0.000 1.215 4 P CA -0.424 62.744 63.100 0.113 0.000 0.780 4 P CB 0.303 32.029 31.700 0.045 0.000 0.898 5 D N 1.040 121.557 120.400 0.195 0.000 2.533 5 D HA 0.232 4.872 4.640 -0.000 0.000 0.236 5 D C 1.607 178.045 176.300 0.230 0.000 1.137 5 D CA 1.900 56.006 54.000 0.176 0.000 0.867 5 D CB 0.006 40.875 40.800 0.114 0.000 1.170 5 D HN 0.687 nan 8.370 nan 0.000 0.474 6 G N 1.167 110.054 108.800 0.145 0.000 2.232 6 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.226 6 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.226 6 G C 0.048 174.847 174.900 -0.168 0.000 0.996 6 G CA -0.456 44.635 45.100 -0.015 0.000 0.626 6 G HN 0.384 nan 8.290 nan 0.000 0.509 7 F N 0.800 120.811 119.950 0.100 0.000 2.495 7 F HA 0.765 5.291 4.527 -0.001 0.000 0.327 7 F C 0.258 176.144 175.800 0.144 0.000 1.103 7 F CA -1.168 56.877 58.000 0.075 0.000 0.949 7 F CB 1.565 40.572 39.000 0.011 0.000 1.142 7 F HN 0.320 nan 8.300 nan 0.000 0.457 8 Y N 1.382 121.772 120.300 0.150 0.000 2.609 8 Y HA 0.823 5.372 4.550 -0.001 0.000 0.342 8 Y C -1.707 174.237 175.900 0.073 0.000 1.058 8 Y CA -1.725 56.428 58.100 0.088 0.000 1.055 8 Y CB 1.519 40.004 38.460 0.043 0.000 1.292 8 Y HN 0.597 nan 8.280 nan 0.000 0.476 9 I N 3.074 123.704 120.570 0.100 0.000 2.569 9 I HA 0.715 4.885 4.170 -0.000 0.000 0.296 9 I C -1.169 175.003 176.117 0.091 0.000 1.028 9 I CA -1.027 60.262 61.300 -0.019 0.000 1.082 9 I CB 1.638 39.647 38.000 0.014 0.000 1.264 9 I HN 1.030 nan 8.210 nan 0.000 0.429 10 R N 4.956 125.474 120.500 0.030 0.000 2.752 10 R HA 0.470 4.810 4.340 -0.000 0.000 0.271 10 R C -1.264 175.073 176.300 0.062 0.000 1.026 10 R CA -1.109 55.053 56.100 0.105 0.000 0.901 10 R CB 0.874 31.305 30.300 0.219 0.000 1.243 10 R HN 0.587 nan 8.270 nan 0.000 0.463 11 R N 1.577 122.122 120.500 0.076 0.000 2.590 11 R HA 0.115 4.455 4.340 -0.000 0.000 0.274 11 R C -0.058 176.298 176.300 0.094 0.000 1.061 11 R CA -0.218 55.926 56.100 0.073 0.000 1.081 11 R CB 0.656 30.998 30.300 0.072 0.000 0.984 11 R HN 0.720 nan 8.270 nan 0.000 0.448 12 M N 3.118 122.789 119.600 0.118 0.000 2.249 12 M HA 0.017 4.496 4.480 -0.000 0.000 0.340 12 M C -0.674 175.716 176.300 0.149 0.000 1.166 12 M CA 1.147 56.543 55.300 0.160 0.000 1.115 12 M CB 0.525 33.275 32.600 0.251 0.000 1.606 12 M HN 0.640 nan 8.290 nan 0.000 0.448 13 E N 1.729 122.020 120.200 0.152 0.000 2.320 13 E HA 0.113 4.463 4.350 -0.000 0.000 0.264 13 E C -0.046 176.652 176.600 0.163 0.000 0.923 13 E CA -0.532 55.940 56.400 0.120 0.000 0.796 13 E CB 1.617 31.380 29.700 0.105 0.000 1.262 13 E HN 0.767 nan 8.360 nan 0.000 0.428 14 E N 1.212 121.469 120.200 0.094 0.000 2.097 14 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 14 E C 1.571 178.336 176.600 0.276 0.000 1.000 14 E CA 1.706 58.193 56.400 0.145 0.000 0.804 14 E CB -0.259 29.473 29.700 0.053 0.000 0.740 14 E HN 0.721 nan 8.360 nan 0.000 0.454 15 G N 0.035 108.934 108.800 0.165 0.000 2.625 15 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.214 15 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.214 15 G C 0.741 175.705 174.900 0.108 0.000 1.132 15 G CA 0.624 45.797 45.100 0.121 0.000 0.782 15 G HN 0.249 nan 8.290 nan 0.000 0.538 16 D N -0.023 120.482 120.400 0.174 0.000 2.349 16 D HA 0.006 4.645 4.640 -0.000 0.000 0.224 16 D C 2.237 178.512 176.300 -0.042 0.000 1.029 16 D CA -0.244 53.817 54.000 0.102 0.000 0.879 16 D CB 0.376 41.273 40.800 0.162 0.000 0.906 16 D HN 0.265 nan 8.370 nan 0.000 0.528 17 L N 1.487 122.596 121.223 -0.189 0.000 1.997 17 L HA -0.222 4.117 4.340 -0.000 0.000 0.216 17 L C 2.105 178.740 176.870 -0.391 0.000 1.074 17 L CA 1.937 56.357 54.840 -0.700 0.000 0.763 17 L CB -0.347 41.299 42.059 -0.687 0.000 0.890 17 L HN -0.091 nan 8.230 nan 0.000 0.434 18 E N -0.726 119.351 120.200 -0.204 0.000 2.077 18 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 18 E C 2.066 178.606 176.600 -0.101 0.000 0.989 18 E CA 1.711 58.029 56.400 -0.137 0.000 0.800 18 E CB -0.171 29.481 29.700 -0.081 0.000 0.746 18 E HN 0.724 nan 8.360 nan 0.000 0.452 19 Q N -0.024 119.732 119.800 -0.073 0.000 2.123 19 Q HA -0.073 4.266 4.340 -0.000 0.000 0.199 19 Q C 2.409 178.384 176.000 -0.042 0.000 0.966 19 Q CA 1.225 57.003 55.803 -0.042 0.000 0.845 19 Q CB 0.102 28.826 28.738 -0.024 0.000 0.907 19 Q HN 0.192 nan 8.270 nan 0.000 0.439 20 V N 1.276 121.155 119.914 -0.058 0.000 2.358 20 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 20 V C 2.580 178.646 176.094 -0.047 0.000 1.047 20 V CA 2.216 64.500 62.300 -0.026 0.000 1.035 20 V CB -0.993 30.841 31.823 0.019 0.000 0.658 20 V HN 0.572 nan 8.190 nan 0.000 0.452 21 T N -2.415 112.070 114.554 -0.116 0.000 2.821 21 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 21 T C 1.767 176.437 174.700 -0.050 0.000 1.046 21 T CA 1.181 63.225 62.100 -0.094 0.000 1.139 21 T CB -0.289 68.492 68.868 -0.145 0.000 0.871 21 T HN 0.354 nan 8.240 nan 0.000 0.454 22 E N 1.133 121.304 120.200 -0.048 0.000 2.110 22 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 22 E C 2.464 179.061 176.600 -0.006 0.000 0.988 22 E CA 1.470 57.856 56.400 -0.023 0.000 0.804 22 E CB -0.634 29.055 29.700 -0.018 0.000 0.745 22 E HN 0.587 nan 8.360 nan 0.000 0.458 23 T N 1.487 116.040 114.554 -0.002 0.000 2.812 23 T HA -0.037 4.312 4.350 -0.000 0.000 0.264 23 T C 2.101 176.808 174.700 0.013 0.000 1.042 23 T CA 0.613 62.719 62.100 0.011 0.000 1.140 23 T CB -0.155 68.719 68.868 0.010 0.000 0.870 23 T HN 0.093 nan 8.240 nan 0.000 0.445 24 L N 0.489 121.722 121.223 0.016 0.000 2.201 24 L HA -0.020 4.320 4.340 -0.000 0.000 0.212 24 L C 2.507 179.387 176.870 0.016 0.000 1.105 24 L CA 1.079 55.934 54.840 0.026 0.000 0.775 24 L CB -0.408 41.677 42.059 0.043 0.000 0.913 24 L HN 0.199 nan 8.230 nan 0.000 0.440 25 K N -0.405 119.999 120.400 0.006 0.000 2.280 25 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 25 K C 1.784 178.387 176.600 0.004 0.000 1.047 25 K CA 0.806 57.095 56.287 0.003 0.000 0.942 25 K CB 0.014 32.511 32.500 -0.004 0.000 0.739 25 K HN 0.174 nan 8.250 nan 0.000 0.457 26 V N 1.023 120.940 119.914 0.005 0.000 3.306 26 V HA -0.125 3.994 4.120 -0.000 0.000 0.264 26 V C 1.660 177.753 176.094 -0.000 0.000 1.149 26 V CA 0.827 63.128 62.300 0.001 0.000 1.143 26 V CB -0.092 31.732 31.823 0.001 0.000 0.767 26 V HN 0.253 nan 8.190 nan 0.000 0.476 27 L N -1.148 120.079 121.223 0.006 0.000 2.269 27 L HA 0.359 4.698 4.340 -0.000 0.000 0.200 27 L C 0.937 177.814 176.870 0.012 0.000 1.069 27 L CA 1.996 56.841 54.840 0.008 0.000 0.804 27 L CB 0.706 42.776 42.059 0.017 0.000 0.987 27 L HN 0.341 nan 8.230 nan 0.000 0.468 28 T N -2.695 111.869 114.554 0.016 0.000 2.649 28 T HA 0.260 4.609 4.350 -0.000 0.000 0.305 28 T C -1.025 173.685 174.700 0.015 0.000 1.409 28 T CA -0.107 62.003 62.100 0.016 0.000 1.021 28 T CB 0.602 69.483 68.868 0.023 0.000 1.726 28 T HN 0.064 nan 8.240 nan 0.000 0.475 29 T N 1.723 116.287 114.554 0.016 0.000 2.888 29 T HA 0.385 4.735 4.350 -0.000 0.000 0.301 29 T C 0.961 175.670 174.700 0.017 0.000 1.001 29 T CA -0.148 61.959 62.100 0.013 0.000 1.147 29 T CB 0.973 69.848 68.868 0.012 0.000 0.931 29 T HN 0.405 nan 8.240 nan 0.000 0.541 30 V N 2.162 122.081 119.914 0.009 0.000 2.948 30 V HA 0.458 4.578 4.120 -0.000 0.000 0.234 30 V C 1.522 177.616 176.094 -0.000 0.000 1.205 30 V CA 0.887 63.192 62.300 0.008 0.000 1.234 30 V CB -0.852 30.968 31.823 -0.004 0.000 1.020 30 V HN 1.284 nan 8.190 nan 0.000 0.491 31 G N 0.767 109.562 108.800 -0.007 0.000 2.593 31 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.237 31 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.237 31 G C -0.069 174.820 174.900 -0.019 0.000 1.312 31 G CA -0.125 44.969 45.100 -0.010 0.000 0.896 31 G HN 0.367 nan 8.290 nan 0.000 0.574 32 T N 1.033 115.577 114.554 -0.017 0.000 2.749 32 T HA 0.579 4.928 4.350 -0.000 0.000 0.295 32 T C 0.340 175.025 174.700 -0.024 0.000 0.936 32 T CA 0.402 62.488 62.100 -0.023 0.000 1.060 32 T CB 0.303 69.161 68.868 -0.018 0.000 0.904 32 T HN 0.582 nan 8.240 nan 0.000 0.500 33 I N 3.432 123.979 120.570 -0.038 0.000 2.478 33 I HA 0.281 4.451 4.170 -0.000 0.000 0.287 33 I C 0.768 176.863 176.117 -0.037 0.000 1.042 33 I CA -0.935 60.345 61.300 -0.033 0.000 1.067 33 I CB 2.192 40.161 38.000 -0.051 0.000 1.233 33 I HN 0.601 nan 8.210 nan 0.000 0.431 34 T N 2.123 116.671 114.554 -0.011 0.000 2.899 34 T HA 0.347 4.697 4.350 -0.000 0.000 0.284 34 T C -2.055 172.659 174.700 0.023 0.000 1.004 34 T CA -1.683 60.414 62.100 -0.005 0.000 1.043 34 T CB 1.576 70.444 68.868 -0.000 0.000 1.013 34 T HN 0.241 nan 8.240 nan 0.000 0.518 35 P HA -0.034 nan 4.420 nan 0.000 0.217 35 P C 1.228 178.574 177.300 0.078 0.000 1.150 35 P CA 0.900 64.037 63.100 0.060 0.000 0.832 35 P CB 0.084 31.803 31.700 0.031 0.000 0.787 36 E N -0.664 119.558 120.200 0.038 0.000 2.051 36 E HA -0.127 4.222 4.350 -0.000 0.000 0.192 36 E C 2.130 178.738 176.600 0.014 0.000 0.991 36 E CA 1.620 58.032 56.400 0.020 0.000 0.799 36 E CB -1.121 28.583 29.700 0.005 0.000 0.748 36 E HN 0.158 nan 8.360 nan 0.000 0.449 37 S N 0.140 115.852 115.700 0.020 0.000 2.368 37 S HA -0.098 4.372 4.470 -0.000 0.000 0.224 37 S C 1.677 176.283 174.600 0.009 0.000 1.029 37 S CA 0.722 58.922 58.200 -0.000 0.000 0.988 37 S CB -0.365 62.837 63.200 0.003 0.000 0.838 37 S HN 0.227 nan 8.310 nan 0.000 0.462 38 F N 1.833 121.719 119.950 -0.107 0.000 2.171 38 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 38 F C 2.636 178.356 175.800 -0.134 0.000 1.090 38 F CA 0.558 58.473 58.000 -0.140 0.000 1.293 38 F CB -0.871 38.066 39.000 -0.105 0.000 1.013 38 F HN 0.319 nan 8.300 nan 0.000 0.486 39 C N 1.116 120.397 119.300 -0.031 0.000 2.413 39 C HA -0.215 4.245 4.460 -0.000 0.000 0.276 39 C C 2.784 177.676 174.990 -0.164 0.000 1.248 39 C CA 1.727 60.684 59.018 -0.101 0.000 1.742 39 C CB -1.280 26.446 27.740 -0.024 0.000 2.017 39 C HN 0.493 nan 8.230 nan 0.000 0.481 40 K N -0.072 120.246 120.400 -0.136 0.000 2.057 40 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 40 K C 1.888 178.367 176.600 -0.202 0.000 1.050 40 K CA 1.473 57.682 56.287 -0.129 0.000 0.935 40 K CB -0.426 32.016 32.500 -0.097 0.000 0.715 40 K HN 0.528 nan 8.250 nan 0.000 0.439 41 L N 1.441 122.461 121.223 -0.338 0.000 2.017 41 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 41 L C 1.962 178.435 176.870 -0.661 0.000 1.073 41 L CA 1.502 56.008 54.840 -0.556 0.000 0.745 41 L CB -0.262 41.345 42.059 -0.753 0.000 0.894 41 L HN 0.099 nan 8.230 nan 0.000 0.432 42 I N -0.109 120.060 120.570 -0.668 0.000 2.264 42 I HA -0.256 3.913 4.170 -0.000 0.000 0.248 42 I C 2.422 178.440 176.117 -0.165 0.000 1.111 42 I CA 1.273 62.312 61.300 -0.436 0.000 1.382 42 I CB -1.328 36.406 38.000 -0.445 0.000 1.060 42 I HN 0.367 nan 8.210 nan 0.000 0.418 43 K N 0.015 120.336 120.400 -0.131 0.000 2.057 43 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 43 K C 2.167 178.788 176.600 0.035 0.000 1.050 43 K CA 1.203 57.472 56.287 -0.031 0.000 0.935 43 K CB -0.841 31.646 32.500 -0.021 0.000 0.715 43 K HN 0.298 nan 8.250 nan 0.000 0.439 44 Y N 0.664 120.901 120.300 -0.105 0.000 2.097 44 Y HA -0.246 4.304 4.550 -0.000 0.000 0.282 44 Y C 1.938 177.883 175.900 0.074 0.000 1.152 44 Y CA 1.386 59.458 58.100 -0.047 0.000 1.136 44 Y CB -0.628 37.753 38.460 -0.131 0.000 0.975 44 Y HN 0.042 nan 8.280 nan 0.000 0.498 45 W N 0.991 121.980 121.300 -0.518 0.000 2.364 45 W HA -0.168 4.491 4.660 -0.000 0.000 0.281 45 W C 1.889 178.267 176.519 -0.235 0.000 1.219 45 W CA 1.424 58.440 57.345 -0.549 0.000 1.220 45 W CB -1.150 28.064 29.460 -0.411 0.000 1.127 45 W HN 0.211 nan 8.180 nan 0.000 0.556 46 N N -0.438 118.302 118.700 0.068 0.000 2.412 46 N HA -0.056 4.683 4.740 -0.000 0.000 0.184 46 N C 1.220 176.750 175.510 0.033 0.000 1.101 46 N CA 0.812 53.893 53.050 0.051 0.000 0.881 46 N CB 0.012 38.525 38.487 0.043 0.000 0.969 46 N HN 0.340 nan 8.380 nan 0.000 0.459 47 E N -0.212 120.000 120.200 0.020 0.000 2.399 47 E HA 0.286 4.635 4.350 -0.000 0.000 0.205 47 E C 0.118 176.741 176.600 0.038 0.000 0.906 47 E CA -0.215 56.209 56.400 0.040 0.000 0.998 47 E CB 0.490 30.232 29.700 0.070 0.000 1.002 47 E HN 0.135 nan 8.360 nan 0.000 0.501 48 A N 2.021 124.835 122.820 -0.009 0.000 2.522 48 A HA 0.205 4.525 4.320 -0.000 0.000 0.256 48 A C 0.381 177.977 177.584 0.020 0.000 1.086 48 A CA 0.324 52.376 52.037 0.026 0.000 0.763 48 A CB -0.324 18.655 19.000 -0.035 0.000 1.024 48 A HN 0.149 nan 8.150 nan 0.000 0.502 49 T N -0.394 114.179 114.554 0.031 0.000 2.908 49 T HA 0.619 4.968 4.350 -0.000 0.000 0.290 49 T C -0.538 174.163 174.700 0.002 0.000 1.034 49 T CA -0.786 61.311 62.100 -0.006 0.000 1.010 49 T CB 1.402 70.275 68.868 0.009 0.000 1.068 49 T HN 0.490 nan 8.240 nan 0.000 0.481 50 V N 2.690 122.569 119.914 -0.057 0.000 2.407 50 V HA 0.306 4.425 4.120 -0.000 0.000 0.278 50 V C 0.003 176.115 176.094 0.031 0.000 1.037 50 V CA -1.106 61.183 62.300 -0.018 0.000 0.900 50 V CB 0.704 32.459 31.823 -0.115 0.000 0.983 50 V HN 0.991 nan 8.190 nan 0.000 0.459 51 W N 6.487 127.764 121.300 -0.038 0.000 2.435 51 W HA 0.007 4.667 4.660 -0.000 0.000 0.337 51 W C 0.195 176.699 176.519 -0.025 0.000 1.300 51 W CA 0.305 57.637 57.345 -0.021 0.000 1.298 51 W CB -0.058 29.398 29.460 -0.007 0.000 1.217 51 W HN 0.705 nan 8.180 nan 0.000 0.565 52 N N 5.023 123.332 118.700 -0.652 0.000 2.454 52 N HA 0.105 4.845 4.740 -0.000 0.000 0.291 52 N C -1.519 173.596 175.510 -0.658 0.000 1.079 52 N CA -0.682 51.932 53.050 -0.727 0.000 0.893 52 N CB 1.017 39.304 38.487 -0.332 0.000 1.512 52 N HN 0.451 nan 8.380 nan 0.000 0.497 58 K N 5.721 126.138 120.400 0.028 0.000 2.258 58 K HA 0.331 4.651 4.320 -0.000 0.000 0.284 58 K C -0.533 176.064 176.600 -0.005 0.000 1.051 58 K CA -0.420 55.871 56.287 0.007 0.000 0.923 58 K CB 0.572 33.088 32.500 0.026 0.000 1.046 58 K HN 0.476 nan 8.250 nan 0.000 0.474 59 I N 5.993 126.469 120.570 -0.158 0.000 2.307 59 I HA 0.166 4.336 4.170 -0.000 0.000 0.289 59 I C -0.091 175.814 176.117 -0.354 0.000 1.021 59 I CA -0.791 60.212 61.300 -0.495 0.000 1.224 59 I CB 1.306 38.952 38.000 -0.591 0.000 1.376 59 I HN 0.449 nan 8.210 nan 0.000 0.470 60 M N 5.581 125.028 119.600 -0.254 0.000 2.162 60 M HA 0.109 4.589 4.480 -0.000 0.000 0.356 60 M C 1.103 177.289 176.300 -0.190 0.000 1.303 60 M CA 0.242 55.482 55.300 -0.100 0.000 1.116 60 M CB 0.855 33.480 32.600 0.042 0.000 1.632 60 M HN 0.627 nan 8.290 nan 0.000 0.469 61 Q N 3.078 122.778 119.800 -0.165 0.000 2.124 61 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 61 Q C -0.691 175.047 176.000 -0.438 0.000 0.977 61 Q CA 1.543 57.174 55.803 -0.286 0.000 0.850 61 Q CB 0.329 28.905 28.738 -0.270 0.000 0.901 61 Q HN 0.621 nan 8.270 nan 0.000 0.429 62 Y N -0.079 120.058 120.300 -0.272 0.000 2.409 62 Y HA 0.371 4.920 4.550 -0.001 0.000 0.339 62 Y C -0.834 174.886 175.900 -0.300 0.000 1.033 62 Y CA -1.052 56.789 58.100 -0.432 0.000 1.094 62 Y CB 1.718 39.655 38.460 -0.871 0.000 1.210 62 Y HN 0.001 nan 8.280 nan 0.000 0.456 63 N N 3.130 121.738 118.700 -0.153 0.000 2.711 63 N HA 0.185 4.925 4.740 -0.000 0.000 0.263 63 N C -3.139 172.307 175.510 -0.107 0.000 1.667 63 N CA -1.261 51.749 53.050 -0.068 0.000 0.785 63 N CB 1.154 39.647 38.487 0.011 0.000 1.231 63 N HN 0.242 nan 8.380 nan 0.000 0.503 64 P HA 0.149 nan 4.420 nan 0.000 0.276 64 P C -0.686 176.625 177.300 0.019 0.000 1.253 64 P CA 0.010 63.055 63.100 -0.092 0.000 0.766 64 P CB 0.911 32.570 31.700 -0.068 0.000 0.845 65 M N 3.133 122.744 119.600 0.018 0.000 2.598 65 M HA 0.471 4.950 4.480 -0.000 0.000 0.317 65 M C -0.395 175.919 176.300 0.023 0.000 1.179 65 M CA -1.103 54.210 55.300 0.022 0.000 0.936 65 M CB 2.307 34.908 32.600 0.002 0.000 1.713 65 M HN 0.051 nan 8.290 nan 0.000 0.460 66 V N 2.893 122.805 119.914 -0.002 0.000 2.735 66 V HA 0.564 4.684 4.120 -0.000 0.000 0.310 66 V C -0.376 175.649 176.094 -0.114 0.000 1.061 66 V CA -0.728 61.548 62.300 -0.040 0.000 0.913 66 V CB 2.701 34.504 31.823 -0.033 0.000 1.005 66 V HN 0.730 nan 8.190 nan 0.000 0.428 67 I N 3.668 124.164 120.570 -0.124 0.000 2.359 67 I HA 0.486 4.656 4.170 -0.000 0.000 0.294 67 I C -0.659 175.325 176.117 -0.222 0.000 0.987 67 I CA -0.589 60.617 61.300 -0.156 0.000 1.225 67 I CB 1.840 39.791 38.000 -0.081 0.000 1.366 67 I HN 0.277 nan 8.210 nan 0.000 0.466 68 V N 4.941 124.626 119.914 -0.381 0.000 2.495 68 V HA 0.214 4.334 4.120 -0.000 0.000 0.298 68 V C -0.347 175.570 176.094 -0.295 0.000 1.031 68 V CA -0.663 61.404 62.300 -0.389 0.000 0.871 68 V CB 2.008 33.468 31.823 -0.605 0.000 0.988 68 V HN 0.623 nan 8.190 nan 0.000 0.432 69 D N 3.684 123.887 120.400 -0.327 0.000 2.393 69 D HA 0.147 4.786 4.640 -0.000 0.000 0.232 69 D C 0.936 177.067 176.300 -0.281 0.000 1.192 69 D CA -0.305 53.335 54.000 -0.599 0.000 0.882 69 D CB 1.457 42.021 40.800 -0.394 0.000 1.038 69 D HN 0.481 nan 8.370 nan 0.000 0.499 70 K N 4.198 124.482 120.400 -0.194 0.000 2.103 70 K HA -0.177 4.142 4.320 -0.000 0.000 0.207 70 K C 1.874 178.447 176.600 -0.045 0.000 1.048 70 K CA 1.342 57.627 56.287 -0.004 0.000 0.930 70 K CB -0.079 32.459 32.500 0.064 0.000 0.716 70 K HN 0.398 nan 8.250 nan 0.000 0.444 71 R N -0.322 120.117 120.500 -0.102 0.000 2.096 71 R HA -0.126 4.214 4.340 -0.000 0.000 0.240 71 R C 1.252 177.534 176.300 -0.029 0.000 1.139 71 R CA 2.237 58.301 56.100 -0.060 0.000 0.952 71 R CB -0.477 29.782 30.300 -0.069 0.000 0.854 71 R HN 0.474 nan 8.270 nan 0.000 0.436 72 T N -2.371 112.167 114.554 -0.026 0.000 3.054 72 T HA 0.175 4.525 4.350 -0.000 0.000 0.255 72 T C -0.158 174.545 174.700 0.005 0.000 1.035 72 T CA -0.226 61.877 62.100 0.004 0.000 0.941 72 T CB 0.449 69.338 68.868 0.035 0.000 1.026 72 T HN 0.241 nan 8.240 nan 0.000 0.533 73 E N 1.024 121.221 120.200 -0.006 0.000 2.440 73 E HA -0.133 4.217 4.350 -0.000 0.000 0.246 73 E C -0.625 175.967 176.600 -0.013 0.000 1.165 73 E CA 0.784 57.187 56.400 0.005 0.000 0.726 73 E CB -2.416 27.297 29.700 0.023 0.000 1.271 73 E HN 0.622 nan 8.360 nan 0.000 0.397 74 T N -0.126 114.407 114.554 -0.034 0.000 2.829 74 T HA 0.423 4.773 4.350 -0.000 0.000 0.282 74 T C 0.505 175.130 174.700 -0.125 0.000 0.990 74 T CA -0.566 61.516 62.100 -0.030 0.000 1.028 74 T CB 2.125 71.032 68.868 0.064 0.000 0.951 74 T HN -0.064 nan 8.240 nan 0.000 0.460 75 V N 3.299 123.153 119.914 -0.101 0.000 2.439 75 V HA 0.295 4.415 4.120 -0.000 0.000 0.271 75 V C 1.168 177.128 176.094 -0.225 0.000 1.040 75 V CA 0.033 62.248 62.300 -0.142 0.000 1.002 75 V CB 0.552 32.333 31.823 -0.070 0.000 1.000 75 V HN 1.150 nan 8.190 nan 0.000 0.477 76 A N 4.477 127.071 122.820 -0.377 0.000 2.030 76 A HA 0.716 5.036 4.320 -0.000 0.000 0.215 76 A C 0.977 178.438 177.584 -0.206 0.000 1.164 76 A CA 0.935 52.618 52.037 -0.591 0.000 0.697 76 A CB 0.162 18.646 19.000 -0.859 0.000 0.827 76 A HN 1.217 nan 8.150 nan 0.000 0.457 77 A N -2.484 120.254 122.820 -0.136 0.000 2.601 77 A HA 0.643 4.962 4.320 -0.000 0.000 0.291 77 A C -0.562 176.998 177.584 -0.041 0.000 1.075 77 A CA 0.294 52.292 52.037 -0.065 0.000 0.671 77 A CB 0.546 19.508 19.000 -0.063 0.000 1.277 77 A HN 0.548 nan 8.150 nan 0.000 0.417 78 T N -0.889 113.661 114.554 -0.008 0.000 2.894 78 T HA 0.798 5.147 4.350 -0.000 0.000 0.309 78 T C -0.372 174.346 174.700 0.029 0.000 1.208 78 T CA 0.353 62.465 62.100 0.019 0.000 1.016 78 T CB 1.696 70.595 68.868 0.050 0.000 1.192 78 T HN 2.325 nan 8.240 nan 0.000 0.491 79 G N 2.279 111.099 108.800 0.032 0.000 2.646 79 G HA2 0.580 4.539 3.960 -0.000 0.000 0.291 79 G HA3 0.580 4.539 3.960 -0.000 0.000 0.291 79 G C -1.987 172.917 174.900 0.007 0.000 1.445 79 G CA -0.568 44.550 45.100 0.029 0.000 0.814 79 G HN 0.771 nan 8.290 nan 0.000 0.495 80 N N -0.875 117.817 118.700 -0.013 0.000 2.416 80 N HA 0.677 5.417 4.740 -0.000 0.000 0.276 80 N C -1.750 173.723 175.510 -0.062 0.000 1.261 80 N CA -0.668 52.341 53.050 -0.069 0.000 0.790 80 N CB 2.395 40.808 38.487 -0.123 0.000 1.554 80 N HN 0.666 nan 8.380 nan 0.000 0.481 81 I N 1.924 122.442 120.570 -0.086 0.000 2.512 81 I HA 0.472 4.642 4.170 -0.000 0.000 0.287 81 I C -1.409 174.642 176.117 -0.111 0.000 1.069 81 I CA -0.722 60.539 61.300 -0.064 0.000 1.056 81 I CB 1.006 38.983 38.000 -0.038 0.000 1.229 81 I HN 0.395 nan 8.210 nan 0.000 0.429 82 I N 8.476 128.974 120.570 -0.120 0.000 2.359 82 I HA 0.379 4.549 4.170 -0.000 0.000 0.294 82 I C -0.237 175.815 176.117 -0.109 0.000 0.987 82 I CA -0.433 60.714 61.300 -0.255 0.000 1.225 82 I CB 1.371 39.166 38.000 -0.343 0.000 1.366 82 I HN 0.293 nan 8.210 nan 0.000 0.466 83 I N 5.535 125.999 120.570 -0.176 0.000 2.359 83 I HA 0.375 4.545 4.170 -0.000 0.000 0.294 83 I C 0.168 176.245 176.117 -0.068 0.000 0.987 83 I CA -0.434 60.815 61.300 -0.085 0.000 1.225 83 I CB 1.121 39.017 38.000 -0.173 0.000 1.366 83 I HN 0.644 nan 8.210 nan 0.000 0.466 84 E N 6.575 126.801 120.200 0.042 0.000 2.210 84 E HA 0.397 4.746 4.350 -0.000 0.000 0.266 84 E C -0.977 175.675 176.600 0.088 0.000 0.883 84 E CA -0.840 55.598 56.400 0.064 0.000 0.761 84 E CB 2.253 32.057 29.700 0.173 0.000 1.156 84 E HN 0.532 nan 8.360 nan 0.000 0.412 85 R N 3.672 124.227 120.500 0.092 0.000 2.312 85 R HA 0.343 4.683 4.340 -0.000 0.000 0.311 85 R C -0.458 175.933 176.300 0.151 0.000 1.004 85 R CA -0.265 55.916 56.100 0.134 0.000 0.902 85 R CB 0.928 31.335 30.300 0.179 0.000 1.073 85 R HN 0.468 nan 8.270 nan 0.000 0.457 86 K N 3.016 123.519 120.400 0.172 0.000 2.312 86 K HA 0.381 4.701 4.320 -0.000 0.000 0.236 86 K C 0.654 177.337 176.600 0.139 0.000 1.079 86 K CA -0.838 55.544 56.287 0.159 0.000 0.900 86 K CB 1.192 33.814 32.500 0.203 0.000 1.297 86 K HN 0.443 nan 8.250 nan 0.000 0.498 87 I N 0.975 121.608 120.570 0.106 0.000 3.172 87 I HA 0.040 4.210 4.170 -0.000 0.000 0.278 87 I C 1.032 177.177 176.117 0.047 0.000 1.174 87 I CA 0.057 61.402 61.300 0.075 0.000 1.445 87 I CB 0.298 38.327 38.000 0.048 0.000 1.175 87 I HN 0.503 nan 8.210 nan 0.000 0.447 88 I N -0.635 119.962 120.570 0.046 0.000 3.112 88 I HA -0.007 4.162 4.170 -0.000 0.000 0.284 88 I C 0.212 176.299 176.117 -0.051 0.000 1.227 88 I CA -0.111 61.172 61.300 -0.029 0.000 1.369 88 I CB -0.182 37.824 38.000 0.010 0.000 1.376 88 I HN 0.312 nan 8.210 nan 0.000 0.608 89 H N 0.971 119.905 119.070 -0.227 0.000 2.770 89 H HA -0.140 4.415 4.556 -0.001 0.000 0.309 89 H C -0.403 174.819 175.328 -0.177 0.000 1.206 89 H CA 1.026 56.878 56.048 -0.325 0.000 1.147 89 H CB -1.813 27.464 29.762 -0.808 0.000 1.422 89 H HN 0.779 nan 8.280 nan 0.000 0.420 90 E N -0.517 119.654 120.200 -0.049 0.000 2.240 90 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 90 E C -0.147 176.477 176.600 0.041 0.000 1.385 90 E CA 0.635 57.033 56.400 -0.003 0.000 0.686 90 E CB -1.113 28.583 29.700 -0.007 0.000 1.125 90 E HN 0.654 nan 8.360 nan 0.000 0.359 91 L N -2.142 119.122 121.223 0.067 0.000 3.597 91 L HA -0.242 4.098 4.340 -0.000 0.000 0.440 91 L C 1.045 177.984 176.870 0.116 0.000 1.277 91 L CA 0.829 55.744 54.840 0.125 0.000 0.852 91 L CB -2.180 39.993 42.059 0.190 0.000 1.708 91 L HN 0.523 nan 8.230 nan 0.000 0.885 92 G N 0.368 109.239 108.800 0.117 0.000 2.636 92 G HA2 0.487 4.447 3.960 -0.000 0.000 0.246 92 G HA3 0.487 4.447 3.960 -0.000 0.000 0.246 92 G C -0.129 174.931 174.900 0.266 0.000 1.216 92 G CA -0.556 44.654 45.100 0.184 0.000 0.854 92 G HN 0.188 nan 8.290 nan 0.000 0.572 93 L N -0.065 121.332 121.223 0.289 0.000 2.317 93 L HA 0.444 4.784 4.340 -0.000 0.000 0.281 93 L C -0.128 176.791 176.870 0.081 0.000 1.024 93 L CA -0.773 54.164 54.840 0.162 0.000 0.810 93 L CB 1.888 43.998 42.059 0.085 0.000 1.240 93 L HN 0.541 nan 8.230 nan 0.000 0.427 94 C N 2.672 121.971 119.300 -0.000 0.000 2.408 94 C HA 0.838 5.297 4.460 -0.000 0.000 0.321 94 C C 0.563 175.450 174.990 -0.172 0.000 1.245 94 C CA -0.426 58.459 59.018 -0.222 0.000 1.523 94 C CB 0.492 28.114 27.740 -0.197 0.000 2.178 94 C HN 0.908 nan 8.230 nan 0.000 0.488 95 G N 4.113 112.763 108.800 -0.250 0.000 2.367 95 G HA2 0.534 4.493 3.960 -0.000 0.000 0.314 95 G HA3 0.534 4.493 3.960 -0.000 0.000 0.314 95 G C -0.870 173.852 174.900 -0.298 0.000 1.130 95 G CA -0.091 44.916 45.100 -0.156 0.000 0.864 95 G HN 0.906 nan 8.290 nan 0.000 0.486 96 H N 2.330 121.343 119.070 -0.095 0.000 2.762 96 H HA 0.249 4.805 4.556 -0.000 0.000 0.310 96 H C -0.300 174.977 175.328 -0.086 0.000 1.004 96 H CA -0.320 55.677 56.048 -0.085 0.000 1.267 96 H CB 1.698 31.408 29.762 -0.086 0.000 1.437 96 H HN 0.258 nan 8.280 nan 0.000 0.498 97 I N 3.674 124.239 120.570 -0.009 0.000 2.441 97 I HA 0.061 4.231 4.170 -0.000 0.000 0.287 97 I C 0.269 176.368 176.117 -0.030 0.000 1.049 97 I CA 0.233 61.514 61.300 -0.032 0.000 1.381 97 I CB 0.649 38.611 38.000 -0.063 0.000 1.409 97 I HN 0.442 nan 8.210 nan 0.000 0.523 98 E N 4.581 124.775 120.200 -0.011 0.000 2.408 98 E HA 0.216 4.566 4.350 -0.000 0.000 0.275 98 E C -1.047 175.569 176.600 0.027 0.000 0.935 98 E CA -0.667 55.737 56.400 0.007 0.000 0.775 98 E CB 1.703 31.418 29.700 0.026 0.000 1.277 98 E HN 0.479 nan 8.360 nan 0.000 0.455 99 D N 0.969 121.394 120.400 0.042 0.000 2.697 99 D HA -0.159 4.481 4.640 -0.000 0.000 0.238 99 D C -0.195 176.139 176.300 0.055 0.000 1.152 99 D CA 0.661 54.698 54.000 0.061 0.000 0.666 99 D CB -0.923 39.936 40.800 0.098 0.000 1.037 99 D HN 0.235 nan 8.370 nan 0.000 0.423 100 I N 0.335 120.936 120.570 0.052 0.000 2.416 100 I HA 0.469 4.639 4.170 -0.000 0.000 0.288 100 I C 0.967 177.097 176.117 0.022 0.000 1.051 100 I CA -0.506 60.825 61.300 0.052 0.000 1.375 100 I CB 0.778 38.841 38.000 0.106 0.000 1.407 100 I HN 0.226 nan 8.210 nan 0.000 0.516 101 A N 6.691 129.514 122.820 0.005 0.000 2.465 101 A HA 0.676 4.996 4.320 -0.000 0.000 0.292 101 A C -1.193 176.377 177.584 -0.024 0.000 1.041 101 A CA -0.479 51.551 52.037 -0.012 0.000 0.718 101 A CB 1.416 20.421 19.000 0.009 0.000 1.266 101 A HN 0.333 nan 8.150 nan 0.000 0.403 102 V N 3.534 123.420 119.914 -0.046 0.000 2.448 102 V HA 0.316 4.436 4.120 -0.000 0.000 0.295 102 V C -0.036 176.067 176.094 0.014 0.000 1.025 102 V CA -1.142 61.140 62.300 -0.029 0.000 0.859 102 V CB 1.672 33.453 31.823 -0.070 0.000 0.988 102 V HN 0.893 nan 8.190 nan 0.000 0.431 103 N N 2.216 120.961 118.700 0.075 0.000 2.454 103 N HA -0.007 4.733 4.740 -0.000 0.000 0.254 103 N C 1.511 177.089 175.510 0.114 0.000 1.228 103 N CA 0.423 53.545 53.050 0.121 0.000 0.900 103 N CB 1.244 39.866 38.487 0.226 0.000 1.089 103 N HN 0.759 nan 8.380 nan 0.000 0.449 104 S N 2.100 117.829 115.700 0.048 0.000 2.368 104 S HA -0.177 4.293 4.470 -0.000 0.000 0.226 104 S C 1.492 176.080 174.600 -0.021 0.000 1.044 104 S CA 1.263 59.465 58.200 0.004 0.000 1.062 104 S CB 0.042 63.234 63.200 -0.012 0.000 0.931 104 S HN 0.449 nan 8.310 nan 0.000 0.440 105 K N -0.299 120.069 120.400 -0.054 0.000 2.281 105 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 105 K C 1.040 177.430 176.600 -0.350 0.000 1.046 105 K CA 1.152 57.305 56.287 -0.222 0.000 0.938 105 K CB -0.338 31.960 32.500 -0.337 0.000 0.737 105 K HN 0.653 nan 8.250 nan 0.000 0.458 106 Y N 0.524 120.826 120.300 0.004 0.000 2.467 106 Y HA 0.150 4.700 4.550 -0.000 0.000 0.250 106 Y C 0.742 176.607 175.900 -0.059 0.000 1.155 106 Y CA -0.449 57.648 58.100 -0.005 0.000 1.249 106 Y CB 0.544 39.019 38.460 0.024 0.000 1.146 106 Y HN -0.002 nan 8.280 nan 0.000 0.524 107 Q N -0.305 119.518 119.800 0.038 0.000 2.382 107 Q HA 0.382 4.721 4.340 -0.000 0.000 0.229 107 Q C 1.103 177.082 176.000 -0.035 0.000 1.006 107 Q CA 0.487 56.277 55.803 -0.021 0.000 0.916 107 Q CB 0.804 29.510 28.738 -0.054 0.000 1.235 107 Q HN 0.504 nan 8.270 nan 0.000 0.512 108 G N 0.561 109.333 108.800 -0.046 0.000 2.153 108 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.252 108 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.252 108 G C 0.299 175.181 174.900 -0.030 0.000 0.994 108 G CA 0.484 45.564 45.100 -0.033 0.000 0.698 108 G HN 0.641 nan 8.290 nan 0.000 0.521 109 Q N -1.196 118.579 119.800 -0.042 0.000 2.149 109 Q HA 0.434 4.774 4.340 -0.000 0.000 0.221 109 Q C 1.728 177.679 176.000 -0.081 0.000 0.807 109 Q CA 0.352 56.117 55.803 -0.064 0.000 1.000 109 Q CB 1.150 29.831 28.738 -0.094 0.000 1.157 109 Q HN 1.433 nan 8.270 nan 0.000 0.487 110 G N 1.044 109.816 108.800 -0.047 0.000 2.157 110 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.248 110 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.248 110 G C 0.692 175.566 174.900 -0.045 0.000 0.979 110 G CA 0.266 45.349 45.100 -0.028 0.000 0.650 110 G HN 0.331 nan 8.290 nan 0.000 0.529 111 L N 0.341 121.512 121.223 -0.087 0.000 2.179 111 L HA 0.161 4.500 4.340 -0.000 0.000 0.208 111 L C 3.026 179.880 176.870 -0.026 0.000 1.096 111 L CA 1.422 56.198 54.840 -0.108 0.000 0.779 111 L CB -0.661 41.288 42.059 -0.182 0.000 0.922 111 L HN 0.316 nan 8.230 nan 0.000 0.443 112 G N 0.336 109.143 108.800 0.012 0.000 2.421 112 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.216 112 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.216 112 G C 1.669 176.742 174.900 0.289 0.000 1.171 112 G CA 0.808 45.961 45.100 0.090 0.000 0.775 112 G HN 0.271 nan 8.290 nan 0.000 0.543 113 K N 0.030 120.596 120.400 0.277 0.000 2.026 113 K HA 0.034 4.354 4.320 -0.000 0.000 0.208 113 K C 2.526 179.142 176.600 0.027 0.000 1.048 113 K CA 0.920 57.246 56.287 0.065 0.000 0.929 113 K CB -0.288 32.201 32.500 -0.019 0.000 0.713 113 K HN 0.337 nan 8.250 nan 0.000 0.439 114 L N 0.964 122.198 121.223 0.020 0.000 2.083 114 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 114 L C 2.502 179.380 176.870 0.013 0.000 1.083 114 L CA 0.459 55.300 54.840 0.003 0.000 0.752 114 L CB -0.478 41.570 42.059 -0.018 0.000 0.899 114 L HN 0.269 nan 8.230 nan 0.000 0.433 115 L N -0.046 121.191 121.223 0.024 0.000 2.012 115 L HA -0.225 4.114 4.340 -0.000 0.000 0.210 115 L C 2.400 179.296 176.870 0.043 0.000 1.073 115 L CA 1.854 56.709 54.840 0.026 0.000 0.748 115 L CB -0.475 41.601 42.059 0.029 0.000 0.891 115 L HN 0.063 nan 8.230 nan 0.000 0.431 116 I N -0.003 120.614 120.570 0.078 0.000 2.226 116 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 116 I C 2.200 178.356 176.117 0.065 0.000 1.100 116 I CA 1.277 62.631 61.300 0.089 0.000 1.374 116 I CB -1.593 36.464 38.000 0.096 0.000 1.057 116 I HN 0.326 nan 8.210 nan 0.000 0.413 117 D N 0.501 120.923 120.400 0.036 0.000 2.123 117 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 117 D C 2.255 178.548 176.300 -0.012 0.000 0.992 117 D CA 0.992 54.999 54.000 0.012 0.000 0.833 117 D CB -0.128 40.674 40.800 0.003 0.000 0.954 117 D HN 0.340 nan 8.370 nan 0.000 0.455 118 Q N 0.006 119.801 119.800 -0.008 0.000 2.119 118 Q HA -0.012 4.328 4.340 -0.000 0.000 0.201 118 Q C 2.622 178.594 176.000 -0.048 0.000 0.972 118 Q CA 0.420 56.208 55.803 -0.024 0.000 0.847 118 Q CB -0.233 28.498 28.738 -0.011 0.000 0.903 118 Q HN 0.390 nan 8.270 nan 0.000 0.433 119 L N -0.349 120.853 121.223 -0.034 0.000 2.056 119 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 119 L C 2.429 179.234 176.870 -0.108 0.000 1.078 119 L CA 0.663 55.472 54.840 -0.052 0.000 0.749 119 L CB -0.521 41.528 42.059 -0.017 0.000 0.901 119 L HN 0.004 nan 8.230 nan 0.000 0.433 120 V N -0.504 119.337 119.914 -0.121 0.000 2.343 120 V HA -0.296 3.823 4.120 -0.000 0.000 0.247 120 V C 2.555 178.426 176.094 -0.372 0.000 1.051 120 V CA 2.352 64.460 62.300 -0.320 0.000 1.036 120 V CB -0.668 30.980 31.823 -0.292 0.000 0.654 120 V HN 0.482 nan 8.190 nan 0.000 0.451 121 T N -0.021 114.431 114.554 -0.171 0.000 2.788 121 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 121 T C 1.810 176.435 174.700 -0.126 0.000 1.044 121 T CA 1.575 63.624 62.100 -0.085 0.000 1.139 121 T CB -0.246 68.595 68.868 -0.046 0.000 0.867 121 T HN 0.335 nan 8.240 nan 0.000 0.454 122 I N 0.994 121.457 120.570 -0.179 0.000 2.179 122 I HA -0.123 4.047 4.170 -0.000 0.000 0.242 122 I C 2.829 178.757 176.117 -0.315 0.000 1.088 122 I CA 1.326 62.446 61.300 -0.300 0.000 1.357 122 I CB -0.597 37.263 38.000 -0.234 0.000 1.051 122 I HN 0.312 nan 8.210 nan 0.000 0.409 123 G N 0.487 109.186 108.800 -0.168 0.000 2.421 123 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 123 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 123 G C 1.444 176.394 174.900 0.083 0.000 1.171 123 G CA 0.470 45.543 45.100 -0.043 0.000 0.775 123 G HN 0.184 nan 8.290 nan 0.000 0.543 124 F N 1.629 121.542 119.950 -0.061 0.000 2.186 124 F HA 0.052 4.578 4.527 -0.001 0.000 0.299 124 F C 2.315 178.087 175.800 -0.048 0.000 1.090 124 F CA 0.541 58.508 58.000 -0.054 0.000 1.307 124 F CB -0.564 38.394 39.000 -0.071 0.000 1.019 124 F HN 0.098 nan 8.300 nan 0.000 0.489 125 D N -1.247 119.205 120.400 0.086 0.000 2.178 125 D HA -0.182 4.458 4.640 -0.000 0.000 0.201 125 D C 2.007 178.329 176.300 0.037 0.000 0.980 125 D CA 1.111 55.105 54.000 -0.011 0.000 0.842 125 D CB -0.398 40.322 40.800 -0.133 0.000 0.948 125 D HN 0.233 nan 8.370 nan 0.000 0.472 126 Y N -0.214 120.105 120.300 0.031 0.000 2.509 126 Y HA 0.193 4.743 4.550 -0.000 0.000 0.293 126 Y C 2.008 177.913 175.900 0.009 0.000 1.133 126 Y CA 0.740 58.843 58.100 0.004 0.000 1.283 126 Y CB 0.005 38.458 38.460 -0.011 0.000 1.001 126 Y HN 0.063 nan 8.280 nan 0.000 0.555 127 G N -1.617 107.302 108.800 0.199 0.000 2.148 127 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.203 127 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.203 127 G C -0.011 174.974 174.900 0.142 0.000 0.993 127 G CA -0.370 44.805 45.100 0.125 0.000 0.661 127 G HN 0.209 nan 8.290 nan 0.000 0.518 128 C N 1.160 120.572 119.300 0.187 0.000 2.596 128 C HA 0.342 4.802 4.460 -0.000 0.000 0.414 128 C C 1.967 177.044 174.990 0.143 0.000 1.396 128 C CA 0.758 59.857 59.018 0.134 0.000 1.698 128 C CB -1.094 26.694 27.740 0.080 0.000 2.572 128 C HN 0.628 nan 8.230 nan 0.000 0.604 129 Y N 1.932 122.239 120.300 0.012 0.000 2.519 129 Y HA 0.202 4.751 4.550 -0.001 0.000 0.287 129 Y C 0.692 176.568 175.900 -0.039 0.000 1.128 129 Y CA 0.304 58.364 58.100 -0.068 0.000 1.282 129 Y CB -0.263 38.086 38.460 -0.185 0.000 1.027 129 Y HN 0.696 nan 8.280 nan 0.000 0.551 130 K N 0.119 120.135 120.400 -0.640 0.000 2.575 130 K HA 0.619 4.939 4.320 -0.000 0.000 0.279 130 K C -1.932 174.449 176.600 -0.365 0.000 0.969 130 K CA -0.832 55.186 56.287 -0.447 0.000 0.868 130 K CB 1.659 33.785 32.500 -0.623 0.000 1.457 130 K HN 0.136 nan 8.250 nan 0.000 0.426 131 I N 3.144 123.555 120.570 -0.264 0.000 2.499 131 I HA 0.459 4.628 4.170 -0.000 0.000 0.288 131 I C -0.412 175.648 176.117 -0.094 0.000 1.048 131 I CA -0.975 60.185 61.300 -0.233 0.000 1.062 131 I CB 1.859 39.697 38.000 -0.269 0.000 1.238 131 I HN 0.677 nan 8.210 nan 0.000 0.426 132 I N 4.655 125.145 120.570 -0.133 0.000 3.067 132 I HA 0.875 5.045 4.170 -0.000 0.000 0.312 132 I C -1.461 174.613 176.117 -0.072 0.000 1.073 132 I CA -1.032 60.240 61.300 -0.047 0.000 1.016 132 I CB 2.288 40.205 38.000 -0.138 0.000 1.227 132 I HN 0.504 nan 8.210 nan 0.000 0.456 133 L N -0.425 120.728 121.223 -0.117 0.000 2.775 133 L HA 0.684 5.024 4.340 -0.000 0.000 0.263 133 L C -1.914 174.827 176.870 -0.215 0.000 1.017 133 L CA -0.599 54.117 54.840 -0.207 0.000 0.891 133 L CB 1.749 43.555 42.059 -0.422 0.000 1.482 133 L HN 0.480 nan 8.230 nan 0.000 0.410 134 D N 0.815 121.103 120.400 -0.186 0.000 2.362 134 D HA 0.707 5.346 4.640 -0.000 0.000 0.247 134 D C -0.850 175.341 176.300 -0.181 0.000 1.050 134 D CA -0.017 53.898 54.000 -0.143 0.000 0.839 134 D CB 2.223 42.987 40.800 -0.061 0.000 1.283 134 D HN 1.019 nan 8.370 nan 0.000 0.477 135 C N -0.054 119.155 119.300 -0.152 0.000 3.154 135 C HA 0.586 5.046 4.460 -0.000 0.000 0.312 135 C C -0.394 174.597 174.990 0.002 0.000 1.349 135 C CA -0.920 58.051 59.018 -0.078 0.000 1.518 135 C CB 1.820 29.508 27.740 -0.086 0.000 1.934 135 C HN 0.410 nan 8.230 nan 0.000 0.462 136 D N 0.914 121.340 120.400 0.043 0.000 2.339 136 D HA 0.188 4.828 4.640 -0.000 0.000 0.245 136 D C 0.936 177.270 176.300 0.056 0.000 1.115 136 D CA 0.150 54.174 54.000 0.040 0.000 0.917 136 D CB 1.062 41.885 40.800 0.037 0.000 1.192 136 D HN 0.874 nan 8.370 nan 0.000 0.428 137 E N 1.790 122.016 120.200 0.043 0.000 2.130 137 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 137 E C 1.494 178.130 176.600 0.060 0.000 0.998 137 E CA 1.736 58.165 56.400 0.049 0.000 0.806 137 E CB -0.036 29.685 29.700 0.034 0.000 0.738 137 E HN 0.518 nan 8.360 nan 0.000 0.459 138 K N -0.715 119.715 120.400 0.051 0.000 2.442 138 K HA -0.026 4.294 4.320 -0.000 0.000 0.198 138 K C 0.828 177.468 176.600 0.066 0.000 1.042 138 K CA 1.099 57.414 56.287 0.047 0.000 0.958 138 K CB 0.051 32.567 32.500 0.026 0.000 0.766 138 K HN 0.016 nan 8.250 nan 0.000 0.474 139 N N 0.815 119.580 118.700 0.109 0.000 2.236 139 N HA 0.025 4.765 4.740 -0.000 0.000 0.196 139 N C 1.384 177.066 175.510 0.287 0.000 1.114 139 N CA 0.111 53.264 53.050 0.171 0.000 0.859 139 N CB 0.607 39.222 38.487 0.213 0.000 0.982 139 N HN -0.026 nan 8.380 nan 0.000 0.493 140 V N 1.687 121.727 119.914 0.211 0.000 2.282 140 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 140 V C 2.201 178.401 176.094 0.177 0.000 1.057 140 V CA 1.701 64.126 62.300 0.208 0.000 1.032 140 V CB -0.290 31.606 31.823 0.122 0.000 0.645 140 V HN 0.274 nan 8.190 nan 0.000 0.447 141 K N -0.783 119.693 120.400 0.126 0.000 2.103 141 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 141 K C 2.054 178.696 176.600 0.071 0.000 1.048 141 K CA 1.975 58.314 56.287 0.087 0.000 0.930 141 K CB -0.387 32.154 32.500 0.068 0.000 0.716 141 K HN 0.518 nan 8.250 nan 0.000 0.444 142 F N 0.486 120.389 119.950 -0.079 0.000 2.134 142 F HA -0.229 4.298 4.527 -0.001 0.000 0.299 142 F C 1.724 177.378 175.800 -0.243 0.000 1.097 142 F CA 1.401 59.282 58.000 -0.199 0.000 1.264 142 F CB -0.390 38.410 39.000 -0.332 0.000 1.001 142 F HN -0.013 nan 8.300 nan 0.000 0.479 143 Y N 0.857 121.076 120.300 -0.135 0.000 2.293 143 Y HA -0.133 4.417 4.550 -0.000 0.000 0.291 143 Y C 2.413 178.249 175.900 -0.107 0.000 1.137 143 Y CA 1.618 59.548 58.100 -0.282 0.000 1.202 143 Y CB -0.513 37.842 38.460 -0.175 0.000 0.990 143 Y HN 0.169 nan 8.280 nan 0.000 0.537 144 E N 0.282 120.530 120.200 0.081 0.000 2.110 144 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 144 E C 1.797 178.394 176.600 -0.004 0.000 0.988 144 E CA 1.072 57.517 56.400 0.075 0.000 0.804 144 E CB -0.132 29.604 29.700 0.061 0.000 0.745 144 E HN 0.439 nan 8.360 nan 0.000 0.458 145 K N -0.099 120.242 120.400 -0.100 0.000 2.439 145 K HA -0.028 4.292 4.320 -0.000 0.000 0.197 145 K C 1.517 178.014 176.600 -0.171 0.000 1.041 145 K CA 0.474 56.683 56.287 -0.130 0.000 0.970 145 K CB 0.120 32.535 32.500 -0.143 0.000 0.773 145 K HN 0.170 nan 8.250 nan 0.000 0.479 146 C N -0.049 119.123 119.300 -0.213 0.000 2.697 146 C HA 0.206 4.666 4.460 -0.000 0.000 0.267 146 C C 1.470 176.519 174.990 0.100 0.000 1.278 146 C CA 0.282 59.241 59.018 -0.098 0.000 1.708 146 C CB -0.627 27.027 27.740 -0.142 0.000 1.860 146 C HN 0.758 nan 8.230 nan 0.000 0.589 147 G N -0.219 108.629 108.800 0.080 0.000 2.179 147 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.220 147 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.220 147 G C -0.114 174.758 174.900 -0.046 0.000 0.990 147 G CA -0.466 44.635 45.100 0.002 0.000 0.646 147 G HN 0.359 nan 8.290 nan 0.000 0.517 148 F N 2.024 121.962 119.950 -0.020 0.000 2.370 148 F HA 0.679 5.206 4.527 -0.001 0.000 0.324 148 F C 1.064 176.866 175.800 0.004 0.000 1.116 148 F CA 0.000 57.998 58.000 -0.003 0.000 1.123 148 F CB 1.775 40.785 39.000 0.017 0.000 1.238 148 F HN 0.301 nan 8.300 nan 0.000 0.536 149 S N 0.209 116.006 115.700 0.162 0.000 2.570 149 S HA 0.379 4.849 4.470 -0.000 0.000 0.286 149 S C -0.922 173.736 174.600 0.097 0.000 1.099 149 S CA -1.212 57.047 58.200 0.099 0.000 0.913 149 S CB 1.303 64.528 63.200 0.042 0.000 1.085 149 S HN 0.660 nan 8.310 nan 0.000 0.480 150 N N 0.640 119.384 118.700 0.074 0.000 2.434 150 N HA 0.361 5.100 4.740 -0.000 0.000 0.268 150 N C 0.699 176.235 175.510 0.044 0.000 1.256 150 N CA 0.175 53.258 53.050 0.056 0.000 0.914 150 N CB 0.413 38.928 38.487 0.048 0.000 1.088 150 N HN 0.780 nan 8.380 nan 0.000 0.478 151 A N 2.705 125.548 122.820 0.039 0.000 2.419 151 A HA 0.497 4.817 4.320 -0.000 0.000 0.233 151 A C 0.722 178.323 177.584 0.028 0.000 1.217 151 A CA 0.494 52.551 52.037 0.032 0.000 0.944 151 A CB 0.250 19.268 19.000 0.031 0.000 1.025 151 A HN 0.794 nan 8.150 nan 0.000 0.524 152 G N -1.692 107.123 108.800 0.024 0.000 2.323 152 G HA2 0.431 4.391 3.960 -0.000 0.000 0.291 152 G HA3 0.431 4.391 3.960 -0.000 0.000 0.291 152 G C -1.766 173.144 174.900 0.017 0.000 1.278 152 G CA 0.050 45.163 45.100 0.022 0.000 0.860 152 G HN 0.511 nan 8.290 nan 0.000 0.504 153 V N 0.774 120.699 119.914 0.017 0.000 2.459 153 V HA 0.566 4.686 4.120 -0.000 0.000 0.295 153 V C 0.131 176.233 176.094 0.013 0.000 1.029 153 V CA -0.660 61.649 62.300 0.014 0.000 0.874 153 V CB 1.592 33.424 31.823 0.016 0.000 0.985 153 V HN 0.777 nan 8.190 nan 0.000 0.438 154 E N 5.030 125.235 120.200 0.009 0.000 2.229 154 E HA 0.376 4.725 4.350 -0.000 0.000 0.283 154 E C -1.105 175.502 176.600 0.012 0.000 1.030 154 E CA -0.621 55.785 56.400 0.009 0.000 0.836 154 E CB 0.810 30.511 29.700 0.001 0.000 1.068 154 E HN 0.462 nan 8.360 nan 0.000 0.401 155 M N 3.786 123.395 119.600 0.016 0.000 2.364 155 M HA 0.250 4.730 4.480 -0.000 0.000 0.334 155 M C -0.375 175.935 176.300 0.016 0.000 1.107 155 M CA -0.601 54.708 55.300 0.016 0.000 0.988 155 M CB 1.417 34.027 32.600 0.017 0.000 1.673 155 M HN 0.569 nan 8.290 nan 0.000 0.441 156 Q N 2.181 121.990 119.800 0.015 0.000 2.451 156 Q HA 0.899 5.239 4.340 -0.000 0.000 0.281 156 Q C -1.741 174.268 176.000 0.015 0.000 1.099 156 Q CA -0.939 54.873 55.803 0.015 0.000 0.806 156 Q CB 3.372 32.119 28.738 0.015 0.000 1.419 156 Q HN 0.797 nan 8.270 nan 0.000 0.427 157 I N 0.884 121.463 120.570 0.015 0.000 2.571 157 I HA 0.494 4.663 4.170 -0.000 0.000 0.289 157 I C -1.467 174.659 176.117 0.014 0.000 1.115 157 I CA -0.770 60.538 61.300 0.014 0.000 1.045 157 I CB 1.914 39.922 38.000 0.013 0.000 1.238 157 I HN 0.707 nan 8.210 nan 0.000 0.424 158 R N 5.887 126.395 120.500 0.013 0.000 2.589 158 R HA 0.453 4.793 4.340 -0.000 0.000 0.293 158 R C -0.428 175.879 176.300 0.012 0.000 0.963 158 R CA -0.915 55.194 56.100 0.013 0.000 0.905 158 R CB 2.242 32.550 30.300 0.013 0.000 1.144 158 R HN 0.522 nan 8.270 nan 0.000 0.459 159 K N 0.000 120.407 120.400 0.012 0.000 2.780 159 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 159 K CA 0.000 56.293 56.287 0.010 0.000 0.838 159 K CB 0.000 32.506 32.500 0.010 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543