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 3k86_1_B DATA FIRST_RESID 14 DATA SEQUENCE FETVASFDFR DALSKASTPV TVVATNGPFG LAGLTCSAVC SVCDRPPTVL DATA SEQUENCE LCINRKSYAA GIIKSNGVLS VNWLAAGQAV ISQTFAGVGS VPMEERFADK DATA SEQUENCE GWQTIATGAP YRMDAAVSFD CTIANIVDVG SHSVIFAEVV ARNHAEECTP DATA SEQUENCE LIYHRRQYAT TRSL 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 14 F HA 0.000 nan 4.527 nan 0.000 0.279 14 F C 0.000 175.800 175.800 0.000 0.000 0.967 14 F CA 0.000 58.002 58.000 0.003 0.000 1.383 14 F CB 0.000 39.003 39.000 0.004 0.000 1.145 15 E N 1.712 122.012 120.200 0.168 0.000 2.343 15 E HA 0.347 4.697 4.350 0.000 0.000 0.269 15 E C -0.002 176.653 176.600 0.092 0.000 1.047 15 E CA -0.284 56.175 56.400 0.098 0.000 0.874 15 E CB 1.424 31.163 29.700 0.065 0.000 1.033 15 E HN 0.616 nan 8.360 nan 0.000 0.409 16 T N -2.099 112.485 114.554 0.051 0.000 2.868 16 T HA 0.309 4.659 4.350 0.000 0.000 0.292 16 T C 0.904 175.621 174.700 0.028 0.000 1.028 16 T CA -0.992 61.121 62.100 0.022 0.000 1.059 16 T CB 0.743 69.597 68.868 -0.023 0.000 0.991 16 T HN 0.300 nan 8.240 nan 0.000 0.531 17 V N -0.140 119.792 119.914 0.030 0.000 2.999 17 V HA 0.547 4.667 4.120 0.000 0.000 0.307 17 V C 0.873 177.005 176.094 0.064 0.000 1.084 17 V CA -0.954 61.383 62.300 0.062 0.000 1.155 17 V CB -1.103 30.779 31.823 0.097 0.000 0.975 17 V HN 1.301 nan 8.190 nan 0.000 0.490 18 A N 3.152 126.029 122.820 0.095 0.000 2.531 18 A HA 0.340 4.660 4.320 0.000 0.000 0.236 18 A C 1.741 179.413 177.584 0.146 0.000 1.062 18 A CA 0.549 52.653 52.037 0.113 0.000 0.760 18 A CB 0.019 19.105 19.000 0.143 0.000 0.995 18 A HN 1.948 nan 8.150 nan 0.000 0.501 19 S N 2.164 117.939 115.700 0.126 0.000 2.383 19 S HA -0.227 4.243 4.470 0.000 0.000 0.229 19 S C 1.691 176.414 174.600 0.205 0.000 1.030 19 S CA 1.944 60.229 58.200 0.142 0.000 1.002 19 S CB -0.659 62.597 63.200 0.093 0.000 0.829 19 S HN 0.917 nan 8.310 nan 0.000 0.467 20 F N 2.677 122.679 119.950 0.088 0.000 2.126 20 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 20 F C 2.063 177.911 175.800 0.080 0.000 1.096 20 F CA 2.111 60.156 58.000 0.074 0.000 1.255 20 F CB -0.455 38.573 39.000 0.047 0.000 0.997 20 F HN 0.187 nan 8.300 nan 0.000 0.479 21 D N 0.035 120.613 120.400 0.297 0.000 2.117 21 D HA -0.248 4.392 4.640 0.000 0.000 0.197 21 D C 2.143 178.493 176.300 0.083 0.000 0.987 21 D CA 1.653 55.762 54.000 0.181 0.000 0.829 21 D CB -0.750 40.171 40.800 0.202 0.000 0.961 21 D HN 0.408 nan 8.370 nan 0.000 0.460 22 F N 1.901 121.832 119.950 -0.032 0.000 2.095 22 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 22 F C 2.523 178.261 175.800 -0.103 0.000 1.104 22 F CA 1.456 59.425 58.000 -0.052 0.000 1.232 22 F CB 0.102 39.081 39.000 -0.034 0.000 0.987 22 F HN -0.206 nan 8.300 nan 0.000 0.475 23 R N -0.054 120.380 120.500 -0.112 0.000 2.081 23 R HA -0.195 4.145 4.340 0.000 0.000 0.235 23 R C 1.949 178.045 176.300 -0.339 0.000 1.131 23 R CA 1.695 57.633 56.100 -0.270 0.000 0.960 23 R CB -0.759 29.414 30.300 -0.212 0.000 0.856 23 R HN 0.361 nan 8.270 nan 0.000 0.436 24 D N 0.533 120.699 120.400 -0.391 0.000 2.097 24 D HA -0.134 4.506 4.640 0.000 0.000 0.195 24 D C 1.794 177.969 176.300 -0.208 0.000 0.989 24 D CA 1.669 55.475 54.000 -0.324 0.000 0.827 24 D CB -0.052 40.566 40.800 -0.303 0.000 0.966 24 D HN 0.196 nan 8.370 nan 0.000 0.456 25 A N 0.367 123.076 122.820 -0.185 0.000 1.883 25 A HA -0.133 4.187 4.320 0.000 0.000 0.217 25 A C 2.528 179.991 177.584 -0.201 0.000 1.186 25 A CA 1.394 53.339 52.037 -0.154 0.000 0.624 25 A CB -0.997 17.930 19.000 -0.122 0.000 0.822 25 A HN 0.403 nan 8.150 nan 0.000 0.444 26 L N 0.600 121.628 121.223 -0.323 0.000 2.127 26 L HA -0.201 4.139 4.340 0.000 0.000 0.211 26 L C 2.917 179.688 176.870 -0.165 0.000 1.089 26 L CA 1.561 56.222 54.840 -0.297 0.000 0.757 26 L CB -0.542 41.258 42.059 -0.433 0.000 0.899 26 L HN 0.653 nan 8.230 nan 0.000 0.434 27 S N -0.611 114.990 115.700 -0.166 0.000 2.447 27 S HA -0.161 4.309 4.470 0.000 0.000 0.233 27 S C 1.752 176.264 174.600 -0.146 0.000 1.006 27 S CA 0.736 58.852 58.200 -0.140 0.000 0.957 27 S CB -0.196 62.908 63.200 -0.160 0.000 0.773 27 S HN 0.425 nan 8.310 nan 0.000 0.507 28 K N 1.076 121.414 120.400 -0.103 0.000 2.426 28 K HA 0.402 4.722 4.320 0.000 0.000 0.193 28 K C 0.855 177.508 176.600 0.088 0.000 1.028 28 K CA 0.339 56.605 56.287 -0.036 0.000 1.047 28 K CB 0.153 32.634 32.500 -0.032 0.000 0.821 28 K HN 0.502 nan 8.250 nan 0.000 0.513 29 A N 1.254 124.100 122.820 0.043 0.000 2.246 29 A HA 0.450 4.770 4.320 0.000 0.000 0.291 29 A C 0.124 177.796 177.584 0.147 0.000 1.103 29 A CA -0.505 51.567 52.037 0.059 0.000 0.844 29 A CB 0.643 19.637 19.000 -0.010 0.000 1.136 29 A HN 0.180 nan 8.150 nan 0.000 0.500 30 S N -0.953 114.793 115.700 0.076 0.000 2.600 30 S HA 0.857 5.327 4.470 0.000 0.000 0.300 30 S C -0.440 174.207 174.600 0.078 0.000 1.087 30 S CA 0.106 58.361 58.200 0.092 0.000 0.965 30 S CB 1.601 64.777 63.200 -0.040 0.000 1.089 30 S HN 1.622 nan 8.310 nan 0.000 0.496 31 T N -1.373 113.253 114.554 0.121 0.000 2.900 31 T HA 0.700 5.050 4.350 0.000 0.000 0.303 31 T C -3.362 171.422 174.700 0.140 0.000 1.142 31 T CA -1.793 60.374 62.100 0.111 0.000 1.007 31 T CB 1.491 70.415 68.868 0.094 0.000 1.156 31 T HN 0.535 nan 8.240 nan 0.000 0.490 32 P HA 0.336 nan 4.420 nan 0.000 0.274 32 P C -0.641 176.722 177.300 0.105 0.000 1.231 32 P CA -0.431 62.772 63.100 0.172 0.000 0.790 32 P CB 0.784 32.662 31.700 0.296 0.000 0.951 33 V N 2.627 122.608 119.914 0.112 0.000 2.383 33 V HA 0.343 4.463 4.120 0.000 0.000 0.275 33 V C 0.994 177.049 176.094 -0.064 0.000 1.036 33 V CA 0.092 62.421 62.300 0.048 0.000 0.889 33 V CB 0.837 32.748 31.823 0.146 0.000 0.985 33 V HN 0.815 nan 8.190 nan 0.000 0.459 34 T N 2.385 116.834 114.554 -0.175 0.000 2.930 34 T HA 0.796 5.146 4.350 0.000 0.000 0.290 34 T C -0.844 173.734 174.700 -0.203 0.000 1.052 34 T CA -0.750 61.175 62.100 -0.292 0.000 1.017 34 T CB 1.975 70.485 68.868 -0.596 0.000 1.137 34 T HN 0.250 nan 8.240 nan 0.000 0.511 35 V N 1.811 121.601 119.914 -0.208 0.000 2.495 35 V HA 0.565 4.685 4.120 0.000 0.000 0.298 35 V C -0.353 175.626 176.094 -0.192 0.000 1.031 35 V CA -0.802 61.370 62.300 -0.212 0.000 0.871 35 V CB 1.789 33.429 31.823 -0.305 0.000 0.988 35 V HN 0.893 nan 8.190 nan 0.000 0.432 36 V N 4.220 124.030 119.914 -0.173 0.000 2.398 36 V HA 0.856 4.976 4.120 0.000 0.000 0.286 36 V C 0.353 176.380 176.094 -0.112 0.000 1.026 36 V CA -0.155 62.066 62.300 -0.132 0.000 0.868 36 V CB 1.406 33.160 31.823 -0.114 0.000 0.982 36 V HN 1.042 nan 8.190 nan 0.000 0.443 37 A N 3.736 126.490 122.820 -0.111 0.000 2.430 37 A HA 0.964 5.284 4.320 0.000 0.000 0.300 37 A C -0.404 177.062 177.584 -0.196 0.000 1.124 37 A CA -0.574 51.385 52.037 -0.129 0.000 0.766 37 A CB 2.413 21.314 19.000 -0.165 0.000 1.328 37 A HN 0.714 nan 8.150 nan 0.000 0.424 38 T N -0.126 114.277 114.554 -0.252 0.000 2.843 38 T HA 0.627 4.977 4.350 0.000 0.000 0.302 38 T C -1.276 173.251 174.700 -0.289 0.000 1.232 38 T CA -0.622 61.348 62.100 -0.216 0.000 1.009 38 T CB 1.346 70.141 68.868 -0.123 0.000 1.254 38 T HN 0.919 nan 8.240 nan 0.000 0.504 39 N N 0.039 118.629 118.700 -0.184 0.000 2.823 39 N HA 0.631 5.371 4.740 0.000 0.000 0.251 39 N C -0.780 174.697 175.510 -0.053 0.000 1.392 39 N CA -0.122 52.836 53.050 -0.154 0.000 0.864 39 N CB 1.814 40.176 38.487 -0.208 0.000 1.481 39 N HN 1.125 nan 8.380 nan 0.000 0.508 40 G N 0.721 109.507 108.800 -0.023 0.000 2.351 40 G HA2 0.094 4.054 3.960 0.000 0.000 0.279 40 G HA3 0.094 4.054 3.960 0.000 0.000 0.279 40 G C -2.571 172.337 174.900 0.013 0.000 1.297 40 G CA -0.507 44.605 45.100 0.019 0.000 0.886 40 G HN 0.370 nan 8.290 nan 0.000 0.493 41 P HA 0.099 nan 4.420 nan 0.000 0.221 41 P C 1.147 178.271 177.300 -0.294 0.000 1.145 41 P CA 1.059 64.061 63.100 -0.163 0.000 0.795 41 P CB -0.046 31.503 31.700 -0.251 0.000 0.775 42 F N -1.279 118.644 119.950 -0.046 0.000 2.765 42 F HA 0.395 4.922 4.527 0.000 0.000 0.302 42 F C 1.660 177.423 175.800 -0.063 0.000 1.111 42 F CA 0.676 58.644 58.000 -0.053 0.000 1.359 42 F CB -0.351 38.608 39.000 -0.067 0.000 1.097 42 F HN -0.044 nan 8.300 nan 0.000 0.577 43 G N 0.350 109.180 108.800 0.050 0.000 2.498 43 G HA2 -0.040 3.920 3.960 0.000 0.000 0.651 43 G HA3 -0.040 3.920 3.960 0.000 0.000 0.651 43 G C -1.772 173.109 174.900 -0.031 0.000 1.284 43 G CA -1.251 43.854 45.100 0.008 0.000 0.950 43 G HN -0.077 nan 8.290 nan 0.000 0.511 44 L N 0.971 122.172 121.223 -0.036 0.000 2.334 44 L HA 0.912 5.252 4.340 0.000 0.000 0.277 44 L C 0.825 177.706 176.870 0.018 0.000 1.075 44 L CA 0.412 55.182 54.840 -0.117 0.000 0.804 44 L CB 0.883 42.887 42.059 -0.092 0.000 1.174 44 L HN 2.163 nan 8.230 nan 0.000 0.438 45 A N 2.118 124.946 122.820 0.014 0.000 2.597 45 A HA 0.853 5.173 4.320 0.000 0.000 0.292 45 A C -0.784 176.969 177.584 0.282 0.000 1.057 45 A CA 0.070 52.225 52.037 0.197 0.000 0.674 45 A CB 1.275 20.265 19.000 -0.016 0.000 1.278 45 A HN 0.998 nan 8.150 nan 0.000 0.416 46 G N -0.682 108.357 108.800 0.398 0.000 2.623 46 G HA2 0.822 4.782 3.960 0.000 0.000 0.290 46 G HA3 0.822 4.782 3.960 0.000 0.000 0.290 46 G C -1.257 173.841 174.900 0.329 0.000 1.437 46 G CA 0.115 45.396 45.100 0.302 0.000 0.798 46 G HN 2.098 nan 8.290 nan 0.000 0.488 47 L N -2.024 119.289 121.223 0.150 0.000 2.622 47 L HA 0.867 5.207 4.340 0.000 0.000 0.258 47 L C -0.591 176.305 176.870 0.044 0.000 0.996 47 L CA -0.950 53.991 54.840 0.168 0.000 0.858 47 L CB 1.678 43.793 42.059 0.093 0.000 1.449 47 L HN 0.637 nan 8.230 nan 0.000 0.411 48 T N 0.624 115.221 114.554 0.073 0.000 2.919 48 T HA 0.405 4.755 4.350 0.000 0.000 0.302 48 T C -0.625 174.045 174.700 -0.049 0.000 1.031 48 T CA 0.065 62.165 62.100 -0.001 0.000 1.127 48 T CB 0.327 69.211 68.868 0.026 0.000 0.952 48 T HN 0.710 nan 8.240 nan 0.000 0.540 49 C N 4.286 123.530 119.300 -0.093 0.000 2.516 49 C HA 0.611 5.071 4.460 0.000 0.000 0.338 49 C C 1.056 175.978 174.990 -0.113 0.000 1.132 49 C CA -0.382 58.579 59.018 -0.095 0.000 1.310 49 C CB 0.393 28.066 27.740 -0.112 0.000 1.898 49 C HN 0.968 nan 8.230 nan 0.000 0.452 50 S N 3.066 118.718 115.700 -0.081 0.000 2.572 50 S HA 0.466 4.936 4.470 0.000 0.000 0.228 50 S C 0.241 174.817 174.600 -0.041 0.000 0.963 50 S CA 0.319 58.480 58.200 -0.065 0.000 0.939 50 S CB 0.292 63.454 63.200 -0.063 0.000 0.804 50 S HN 1.460 nan 8.310 nan 0.000 0.480 51 A N 1.531 124.322 122.820 -0.049 0.000 2.893 51 A HA 0.677 4.997 4.320 0.000 0.000 0.333 51 A C -0.324 177.229 177.584 -0.051 0.000 1.152 51 A CA -0.620 51.397 52.037 -0.034 0.000 0.782 51 A CB 0.516 19.502 19.000 -0.023 0.000 1.108 51 A HN 1.072 nan 8.150 nan 0.000 0.469 52 V N -0.848 119.040 119.914 -0.042 0.000 2.925 52 V HA 0.922 5.042 4.120 0.000 0.000 0.311 52 V C -0.315 175.818 176.094 0.065 0.000 1.104 52 V CA -0.600 61.676 62.300 -0.039 0.000 0.954 52 V CB 0.790 32.512 31.823 -0.168 0.000 1.022 52 V HN 1.627 nan 8.190 nan 0.000 0.427 53 C N 1.520 120.878 119.300 0.097 0.000 3.321 53 C HA 0.918 5.378 4.460 0.000 0.000 0.329 53 C C 0.058 175.161 174.990 0.187 0.000 1.394 53 C CA 0.075 59.192 59.018 0.164 0.000 1.291 53 C CB 1.105 28.906 27.740 0.102 0.000 1.606 53 C HN 1.710 nan 8.230 nan 0.000 0.463 54 S N 0.773 116.591 115.700 0.197 0.000 2.586 54 S HA 0.645 5.115 4.470 0.000 0.000 0.274 54 S C 0.253 174.928 174.600 0.126 0.000 1.281 54 S CA -0.274 58.034 58.200 0.180 0.000 1.035 54 S CB 1.384 64.679 63.200 0.159 0.000 0.962 54 S HN 1.054 nan 8.310 nan 0.000 0.512 55 V N 0.346 120.333 119.914 0.123 0.000 2.840 55 V HA 0.238 4.358 4.120 0.000 0.000 0.234 55 V C 0.799 176.952 176.094 0.097 0.000 1.159 55 V CA 0.709 63.086 62.300 0.127 0.000 1.194 55 V CB -0.151 31.788 31.823 0.192 0.000 0.971 55 V HN 1.197 nan 8.190 nan 0.000 0.494 56 C N -0.475 118.873 119.300 0.080 0.000 3.311 56 C HA 0.642 5.102 4.460 0.000 0.000 0.325 56 C C 0.123 175.131 174.990 0.029 0.000 1.352 56 C CA -0.056 58.992 59.018 0.051 0.000 1.308 56 C CB 1.251 29.018 27.740 0.046 0.000 1.619 56 C HN 0.593 nan 8.230 nan 0.000 0.469 57 D N -0.646 119.763 120.400 0.014 0.000 2.398 57 D HA 0.178 4.818 4.640 0.000 0.000 0.210 57 D C 0.534 176.827 176.300 -0.013 0.000 1.094 57 D CA 0.211 54.208 54.000 -0.005 0.000 0.839 57 D CB 0.229 41.026 40.800 -0.005 0.000 0.963 57 D HN 0.627 nan 8.370 nan 0.000 0.506 58 R N 1.464 121.961 120.500 -0.005 0.000 2.631 58 R HA 0.314 4.654 4.340 0.000 0.000 0.289 58 R C -2.983 173.314 176.300 -0.005 0.000 1.303 58 R CA -1.304 54.791 56.100 -0.009 0.000 0.989 58 R CB 0.979 31.274 30.300 -0.007 0.000 1.208 58 R HN -0.004 nan 8.270 nan 0.000 0.461 59 P HA 0.275 nan 4.420 nan 0.000 0.271 59 P C -2.696 174.595 177.300 -0.016 0.000 1.218 59 P CA -1.403 61.688 63.100 -0.014 0.000 0.780 59 P CB 0.022 31.715 31.700 -0.011 0.000 0.901 60 P HA 0.097 nan 4.420 nan 0.000 0.270 60 P C -0.737 176.530 177.300 -0.054 0.000 1.242 60 P CA 0.391 63.452 63.100 -0.066 0.000 0.768 60 P CB 0.238 31.858 31.700 -0.133 0.000 0.820 61 T N 2.724 117.278 114.554 0.000 0.000 2.916 61 T HA 0.480 4.830 4.350 0.000 0.000 0.298 61 T C 0.020 174.782 174.700 0.102 0.000 1.031 61 T CA -0.517 61.621 62.100 0.063 0.000 0.993 61 T CB 1.544 70.483 68.868 0.117 0.000 1.045 61 T HN 0.284 nan 8.240 nan 0.000 0.454 62 V N 1.222 121.212 119.914 0.126 0.000 3.103 62 V HA 0.985 5.105 4.120 0.000 0.000 0.318 62 V C -1.075 175.055 176.094 0.060 0.000 1.114 62 V CA -1.271 61.122 62.300 0.156 0.000 1.020 62 V CB 1.412 33.405 31.823 0.283 0.000 1.085 62 V HN 0.800 nan 8.190 nan 0.000 0.446 63 L N 1.410 122.611 121.223 -0.036 0.000 2.350 63 L HA 1.010 5.350 4.340 0.000 0.000 0.260 63 L C -0.881 175.895 176.870 -0.156 0.000 1.015 63 L CA -1.022 53.669 54.840 -0.247 0.000 0.821 63 L CB 1.539 43.225 42.059 -0.621 0.000 1.370 63 L HN 0.963 nan 8.230 nan 0.000 0.416 64 L N -0.873 120.241 121.223 -0.181 0.000 2.434 64 L HA 0.912 5.252 4.340 0.000 0.000 0.260 64 L C -1.165 175.644 176.870 -0.102 0.000 0.983 64 L CA -0.513 54.255 54.840 -0.119 0.000 0.820 64 L CB 1.961 43.958 42.059 -0.103 0.000 1.361 64 L HN 0.737 nan 8.230 nan 0.000 0.410 65 C N 3.455 122.730 119.300 -0.040 0.000 2.319 65 C HA 0.866 5.326 4.460 0.000 0.000 0.323 65 C C 0.031 175.115 174.990 0.156 0.000 1.277 65 C CA -0.623 58.425 59.018 0.051 0.000 1.517 65 C CB 0.206 27.973 27.740 0.044 0.000 2.206 65 C HN 0.831 nan 8.230 nan 0.000 0.486 66 I N 0.729 121.371 120.570 0.118 0.000 2.730 66 I HA 0.519 4.689 4.170 0.000 0.000 0.298 66 I C -0.513 175.392 176.117 -0.353 0.000 1.089 66 I CA -0.507 60.779 61.300 -0.023 0.000 1.041 66 I CB 1.412 39.374 38.000 -0.063 0.000 1.235 66 I HN 0.459 nan 8.210 nan 0.000 0.423 67 N N 4.118 122.413 118.700 -0.675 0.000 2.468 67 N HA 0.107 4.847 4.740 0.000 0.000 0.265 67 N C 0.744 176.054 175.510 -0.333 0.000 1.199 67 N CA 0.344 52.895 53.050 -0.830 0.000 0.928 67 N CB 1.204 39.373 38.487 -0.529 0.000 1.059 67 N HN 0.711 nan 8.380 nan 0.000 0.467 68 R N 2.266 122.623 120.500 -0.238 0.000 2.159 68 R HA -0.090 4.250 4.340 0.000 0.000 0.237 68 R C 0.845 177.095 176.300 -0.084 0.000 1.131 68 R CA 1.051 57.080 56.100 -0.119 0.000 0.982 68 R CB 0.200 30.458 30.300 -0.070 0.000 0.868 68 R HN 0.414 nan 8.270 nan 0.000 0.453 69 K N 0.297 120.648 120.400 -0.080 0.000 2.439 69 K HA 0.080 4.400 4.320 0.000 0.000 0.197 69 K C 0.361 176.951 176.600 -0.016 0.000 1.041 69 K CA 0.378 56.643 56.287 -0.037 0.000 0.970 69 K CB 0.072 32.556 32.500 -0.027 0.000 0.773 69 K HN -0.040 nan 8.250 nan 0.000 0.479 70 S N 0.800 116.477 115.700 -0.038 0.000 2.562 70 S HA -0.039 4.431 4.470 0.000 0.000 0.281 70 S C 0.803 175.431 174.600 0.047 0.000 1.333 70 S CA -0.355 57.850 58.200 0.009 0.000 1.052 70 S CB 0.264 63.454 63.200 -0.018 0.000 0.884 70 S HN 0.301 nan 8.310 nan 0.000 0.506 71 Y N 3.262 123.549 120.300 -0.022 0.000 2.165 71 Y HA -0.221 4.329 4.550 0.000 0.000 0.286 71 Y C 2.184 178.081 175.900 -0.006 0.000 1.155 71 Y CA 1.834 59.928 58.100 -0.011 0.000 1.164 71 Y CB -0.804 37.653 38.460 -0.005 0.000 0.978 71 Y HN 0.737 nan 8.280 nan 0.000 0.513 72 A N 0.310 123.085 122.820 -0.074 0.000 2.015 72 A HA 0.002 4.322 4.320 0.000 0.000 0.219 72 A C 2.419 179.904 177.584 -0.165 0.000 1.163 72 A CA 1.499 53.441 52.037 -0.159 0.000 0.646 72 A CB -1.339 17.663 19.000 0.003 0.000 0.806 72 A HN 0.603 nan 8.150 nan 0.000 0.448 73 A N -0.315 122.433 122.820 -0.120 0.000 1.898 73 A HA 0.137 4.457 4.320 0.000 0.000 0.216 73 A C 2.387 179.886 177.584 -0.142 0.000 1.181 73 A CA 1.839 53.808 52.037 -0.113 0.000 0.620 73 A CB -1.315 17.625 19.000 -0.100 0.000 0.819 73 A HN 0.676 nan 8.150 nan 0.000 0.442 74 G N -0.013 108.690 108.800 -0.162 0.000 2.402 74 G HA2 -0.104 3.856 3.960 0.000 0.000 0.216 74 G HA3 -0.104 3.856 3.960 0.000 0.000 0.216 74 G C 1.332 176.087 174.900 -0.242 0.000 1.162 74 G CA 1.130 46.120 45.100 -0.182 0.000 0.777 74 G HN 0.344 nan 8.290 nan 0.000 0.539 75 I N 1.254 121.671 120.570 -0.255 0.000 2.179 75 I HA -0.074 4.096 4.170 0.000 0.000 0.242 75 I C 2.806 178.818 176.117 -0.174 0.000 1.088 75 I CA 0.387 61.560 61.300 -0.212 0.000 1.357 75 I CB -1.193 36.664 38.000 -0.238 0.000 1.051 75 I HN 0.162 nan 8.210 nan 0.000 0.409 76 I N 0.685 121.162 120.570 -0.154 0.000 2.118 76 I HA -0.346 3.824 4.170 0.000 0.000 0.241 76 I C 2.511 178.553 176.117 -0.124 0.000 1.070 76 I CA 1.618 62.849 61.300 -0.115 0.000 1.327 76 I CB -0.392 37.551 38.000 -0.094 0.000 1.034 76 I HN 0.219 nan 8.210 nan 0.000 0.405 77 K N 0.115 120.425 120.400 -0.151 0.000 2.097 77 K HA -0.070 4.250 4.320 0.000 0.000 0.205 77 K C 2.273 178.742 176.600 -0.218 0.000 1.050 77 K CA 1.470 57.669 56.287 -0.146 0.000 0.938 77 K CB -0.134 32.289 32.500 -0.129 0.000 0.718 77 K HN 0.189 nan 8.250 nan 0.000 0.442 78 S N 1.286 116.753 115.700 -0.389 0.000 2.406 78 S HA -0.046 4.424 4.470 0.000 0.000 0.228 78 S C 1.548 175.903 174.600 -0.409 0.000 1.020 78 S CA 0.876 58.657 58.200 -0.698 0.000 0.965 78 S CB -0.162 62.041 63.200 -1.662 0.000 0.798 78 S HN 0.281 nan 8.310 nan 0.000 0.488 79 N N 0.872 119.473 118.700 -0.165 0.000 2.244 79 N HA -0.017 4.723 4.740 0.000 0.000 0.183 79 N C 1.556 177.076 175.510 0.017 0.000 1.016 79 N CA 1.153 54.234 53.050 0.052 0.000 0.866 79 N CB -0.456 38.057 38.487 0.043 0.000 0.980 79 N HN 0.531 nan 8.380 nan 0.000 0.430 80 G N -0.398 108.384 108.800 -0.031 0.000 2.179 80 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 80 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 80 G C 0.086 174.995 174.900 0.016 0.000 0.977 80 G CA 0.789 45.885 45.100 -0.007 0.000 0.641 80 G HN 0.545 nan 8.290 nan 0.000 0.533 81 V N -2.050 117.875 119.914 0.017 0.000 3.078 81 V HA 0.983 5.103 4.120 0.000 0.000 0.311 81 V C -0.380 175.731 176.094 0.028 0.000 1.138 81 V CA -0.574 61.751 62.300 0.041 0.000 1.007 81 V CB 1.961 33.819 31.823 0.059 0.000 1.045 81 V HN 1.706 nan 8.190 nan 0.000 0.432 82 L N 0.331 121.593 121.223 0.066 0.000 2.775 82 L HA 0.981 5.321 4.340 0.000 0.000 0.263 82 L C -0.442 176.491 176.870 0.104 0.000 1.017 82 L CA -0.371 54.483 54.840 0.023 0.000 0.891 82 L CB 1.401 43.458 42.059 -0.003 0.000 1.482 82 L HN 1.126 nan 8.230 nan 0.000 0.410 83 S N -0.206 115.465 115.700 -0.049 0.000 2.568 83 S HA 0.949 5.419 4.470 0.000 0.000 0.302 83 S C -0.713 173.906 174.600 0.032 0.000 1.082 83 S CA -0.736 57.478 58.200 0.022 0.000 1.009 83 S CB 1.965 64.675 63.200 -0.816 0.000 1.069 83 S HN 0.762 nan 8.310 nan 0.000 0.500 84 V N 2.840 122.837 119.914 0.138 0.000 2.409 84 V HA 0.500 4.620 4.120 0.000 0.000 0.291 84 V C -0.743 175.304 176.094 -0.078 0.000 1.020 84 V CA -0.766 61.474 62.300 -0.100 0.000 0.848 84 V CB 1.313 32.999 31.823 -0.228 0.000 0.990 84 V HN 0.943 nan 8.190 nan 0.000 0.430 85 N N 4.410 122.999 118.700 -0.185 0.000 2.524 85 N HA 0.277 5.017 4.740 0.000 0.000 0.261 85 N C -1.050 174.400 175.510 -0.100 0.000 0.998 85 N CA -0.414 52.609 53.050 -0.046 0.000 0.915 85 N CB 1.762 40.209 38.487 -0.067 0.000 1.187 85 N HN 0.653 nan 8.380 nan 0.000 0.507 86 W N 3.771 124.994 121.300 -0.128 0.000 2.388 86 W HA 0.287 4.947 4.660 0.000 0.000 0.308 86 W C 0.412 176.871 176.519 -0.099 0.000 1.263 86 W CA -0.341 56.941 57.345 -0.105 0.000 1.286 86 W CB 0.760 30.143 29.460 -0.129 0.000 1.294 86 W HN 0.226 nan 8.180 nan 0.000 0.493 87 L N 3.423 124.697 121.223 0.084 0.000 2.436 87 L HA 0.408 4.748 4.340 0.000 0.000 0.265 87 L C 0.810 177.701 176.870 0.036 0.000 1.168 87 L CA -0.472 54.380 54.840 0.019 0.000 0.815 87 L CB 0.314 42.364 42.059 -0.015 0.000 1.109 87 L HN 0.357 nan 8.230 nan 0.000 0.462 88 A N 1.521 124.338 122.820 -0.004 0.000 2.252 88 A HA 0.617 4.937 4.320 0.000 0.000 0.305 88 A C 1.024 178.599 177.584 -0.014 0.000 1.097 88 A CA 0.184 52.218 52.037 -0.004 0.000 0.849 88 A CB 0.909 19.896 19.000 -0.021 0.000 1.142 88 A HN 0.893 nan 8.150 nan 0.000 0.499 89 A N 0.322 123.138 122.820 -0.006 0.000 1.986 89 A HA 0.022 4.342 4.320 0.000 0.000 0.220 89 A C 1.896 179.459 177.584 -0.035 0.000 1.171 89 A CA 2.213 54.246 52.037 -0.008 0.000 0.640 89 A CB -1.047 17.954 19.000 0.003 0.000 0.811 89 A HN 1.537 nan 8.150 nan 0.000 0.451 90 G N -1.584 107.194 108.800 -0.038 0.000 3.026 90 G HA2 0.168 4.128 3.960 0.000 0.000 0.208 90 G HA3 0.168 4.128 3.960 0.000 0.000 0.208 90 G C 0.920 175.780 174.900 -0.066 0.000 1.169 90 G CA 0.249 45.322 45.100 -0.046 0.000 0.788 90 G HN 0.642 nan 8.290 nan 0.000 0.533 91 Q N -0.137 119.613 119.800 -0.084 0.000 2.186 91 Q HA 0.397 4.737 4.340 0.000 0.000 0.241 91 Q C 2.078 177.993 176.000 -0.143 0.000 0.849 91 Q CA -0.107 55.643 55.803 -0.089 0.000 1.053 91 Q CB 1.020 29.714 28.738 -0.072 0.000 1.146 91 Q HN 0.337 nan 8.270 nan 0.000 0.475 92 A N 0.776 123.452 122.820 -0.241 0.000 1.978 92 A HA -0.176 4.144 4.320 0.000 0.000 0.220 92 A C 2.220 179.656 177.584 -0.245 0.000 1.170 92 A CA 1.900 53.656 52.037 -0.469 0.000 0.636 92 A CB -0.667 17.933 19.000 -0.667 0.000 0.810 92 A HN 0.369 nan 8.150 nan 0.000 0.448 93 V N -1.848 117.997 119.914 -0.115 0.000 2.515 93 V HA -0.208 3.912 4.120 0.000 0.000 0.250 93 V C 2.174 178.281 176.094 0.021 0.000 1.058 93 V CA 1.845 64.124 62.300 -0.035 0.000 1.064 93 V CB -0.959 30.854 31.823 -0.017 0.000 0.675 93 V HN 0.505 nan 8.190 nan 0.000 0.461 94 I N 1.150 121.748 120.570 0.046 0.000 2.179 94 I HA -0.209 3.961 4.170 0.000 0.000 0.242 94 I C 2.955 179.214 176.117 0.237 0.000 1.088 94 I CA 1.932 63.342 61.300 0.183 0.000 1.357 94 I CB -0.629 37.467 38.000 0.160 0.000 1.051 94 I HN 0.439 nan 8.210 nan 0.000 0.409 95 S N 0.341 116.103 115.700 0.103 0.000 2.359 95 S HA -0.252 4.218 4.470 0.000 0.000 0.223 95 S C 2.127 176.829 174.600 0.171 0.000 1.039 95 S CA 1.527 59.806 58.200 0.131 0.000 1.042 95 S CB -0.184 63.066 63.200 0.083 0.000 0.915 95 S HN 0.358 nan 8.310 nan 0.000 0.439 96 Q N 0.445 120.323 119.800 0.131 0.000 2.045 96 Q HA -0.118 4.222 4.340 0.000 0.000 0.206 96 Q C 2.465 178.499 176.000 0.057 0.000 0.991 96 Q CA 2.206 58.081 55.803 0.120 0.000 0.851 96 Q CB -1.583 27.210 28.738 0.091 0.000 0.911 96 Q HN 0.625 nan 8.270 nan 0.000 0.418 97 T N 0.817 115.384 114.554 0.022 0.000 2.699 97 T HA -0.157 4.193 4.350 0.000 0.000 0.268 97 T C 1.412 175.982 174.700 -0.217 0.000 1.036 97 T CA 1.355 63.385 62.100 -0.116 0.000 1.147 97 T CB -0.330 68.433 68.868 -0.175 0.000 0.862 97 T HN 0.168 nan 8.240 nan 0.000 0.446 98 F N 0.527 120.454 119.950 -0.038 0.000 2.797 98 F HA 0.418 4.945 4.527 0.000 0.000 0.302 98 F C 2.045 177.828 175.800 -0.030 0.000 1.130 98 F CA -0.216 57.754 58.000 -0.050 0.000 1.387 98 F CB -0.014 38.962 39.000 -0.040 0.000 1.107 98 F HN 0.110 nan 8.300 nan 0.000 0.577 99 A N -0.614 122.271 122.820 0.108 0.000 2.308 99 A HA 0.511 4.831 4.320 0.000 0.000 0.217 99 A C 1.883 179.475 177.584 0.013 0.000 1.216 99 A CA 0.652 52.721 52.037 0.053 0.000 0.864 99 A CB -0.690 18.334 19.000 0.040 0.000 0.902 99 A HN 0.490 nan 8.150 nan 0.000 0.499 100 G N -1.301 107.486 108.800 -0.020 0.000 2.157 100 G HA2 -0.196 3.764 3.960 0.000 0.000 0.239 100 G HA3 -0.196 3.764 3.960 0.000 0.000 0.239 100 G C 0.194 175.066 174.900 -0.047 0.000 0.982 100 G CA -0.001 45.069 45.100 -0.051 0.000 0.650 100 G HN 0.747 nan 8.290 nan 0.000 0.527 101 V N 0.859 120.756 119.914 -0.029 0.000 2.493 101 V HA 0.431 4.551 4.120 0.000 0.000 0.292 101 V C 1.839 177.907 176.094 -0.043 0.000 1.016 101 V CA 1.792 64.081 62.300 -0.019 0.000 1.097 101 V CB 0.549 32.380 31.823 0.012 0.000 0.947 101 V HN 1.975 nan 8.190 nan 0.000 0.479 102 G N 3.922 112.698 108.800 -0.040 0.000 2.175 102 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 102 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 102 G C 0.515 175.375 174.900 -0.067 0.000 0.982 102 G CA 0.204 45.275 45.100 -0.049 0.000 0.641 102 G HN 1.254 nan 8.290 nan 0.000 0.527 103 S N -1.661 113.993 115.700 -0.075 0.000 3.521 103 S HA -0.224 4.246 4.470 0.000 0.000 0.362 103 S C 0.881 175.415 174.600 -0.109 0.000 1.044 103 S CA 0.758 58.905 58.200 -0.088 0.000 1.091 103 S CB -1.309 61.849 63.200 -0.070 0.000 0.908 103 S HN 1.621 nan 8.310 nan 0.000 0.473 104 V N 2.197 122.027 119.914 -0.140 0.000 2.540 104 V HA 0.125 4.245 4.120 0.000 0.000 0.297 104 V C -1.426 174.565 176.094 -0.171 0.000 1.024 104 V CA -1.191 61.014 62.300 -0.159 0.000 1.105 104 V CB 0.014 31.711 31.823 -0.209 0.000 0.938 104 V HN 0.158 nan 8.190 nan 0.000 0.482 105 P HA 0.066 nan 4.420 nan 0.000 0.266 105 P C 0.657 177.887 177.300 -0.117 0.000 1.195 105 P CA -0.245 62.790 63.100 -0.108 0.000 0.768 105 P CB 0.463 32.120 31.700 -0.072 0.000 0.838 106 M N 2.953 122.515 119.600 -0.064 0.000 2.073 106 M HA -0.206 4.274 4.480 0.000 0.000 0.258 106 M C 1.566 177.897 176.300 0.052 0.000 1.070 106 M CA 1.996 57.294 55.300 -0.003 0.000 1.103 106 M CB -1.074 31.630 32.600 0.173 0.000 1.321 106 M HN 0.402 nan 8.290 nan 0.000 0.405 107 E N -0.878 119.376 120.200 0.090 0.000 2.118 107 E HA -0.274 4.076 4.350 0.000 0.000 0.195 107 E C 2.005 178.650 176.600 0.076 0.000 0.992 107 E CA 1.547 58.025 56.400 0.129 0.000 0.804 107 E CB -0.354 29.392 29.700 0.076 0.000 0.741 107 E HN 0.683 nan 8.360 nan 0.000 0.458 108 E N 1.136 121.327 120.200 -0.014 0.000 2.150 108 E HA -0.178 4.172 4.350 0.000 0.000 0.193 108 E C 1.947 178.473 176.600 -0.123 0.000 0.985 108 E CA 0.566 56.939 56.400 -0.045 0.000 0.814 108 E CB 0.108 29.772 29.700 -0.060 0.000 0.752 108 E HN 0.142 nan 8.360 nan 0.000 0.466 109 R N -0.651 119.674 120.500 -0.291 0.000 2.170 109 R HA -0.155 4.185 4.340 0.000 0.000 0.242 109 R C 1.265 177.217 176.300 -0.581 0.000 1.145 109 R CA 1.219 56.974 56.100 -0.575 0.000 0.984 109 R CB -0.213 29.398 30.300 -1.147 0.000 0.869 109 R HN 0.230 nan 8.270 nan 0.000 0.455 110 F N -0.507 119.334 119.950 -0.182 0.000 2.693 110 F HA 0.294 4.821 4.527 -0.000 0.000 0.303 110 F C 1.956 177.770 175.800 0.024 0.000 1.097 110 F CA -0.163 57.687 58.000 -0.249 0.000 1.330 110 F CB 0.082 38.892 39.000 -0.316 0.000 1.067 110 F HN -0.032 nan 8.300 nan 0.000 0.565 111 A N -0.856 122.053 122.820 0.149 0.000 1.969 111 A HA -0.153 4.167 4.320 0.000 0.000 0.218 111 A C 1.278 178.969 177.584 0.178 0.000 1.169 111 A CA 0.760 52.882 52.037 0.141 0.000 0.635 111 A CB -0.543 18.504 19.000 0.077 0.000 0.810 111 A HN 0.258 nan 8.150 nan 0.000 0.445 112 D N -0.016 120.518 120.400 0.224 0.000 2.488 112 D HA 0.013 4.653 4.640 0.000 0.000 0.238 112 D C 0.388 176.842 176.300 0.255 0.000 1.138 112 D CA 0.323 54.456 54.000 0.222 0.000 0.873 112 D CB 0.610 41.559 40.800 0.249 0.000 1.183 112 D HN 0.254 nan 8.370 nan 0.000 0.458 113 K N 2.025 122.522 120.400 0.162 0.000 2.525 113 K HA 0.036 4.356 4.320 0.000 0.000 0.192 113 K C 1.738 178.412 176.600 0.124 0.000 1.029 113 K CA 0.363 56.739 56.287 0.148 0.000 1.029 113 K CB 0.199 32.759 32.500 0.099 0.000 0.814 113 K HN 0.513 nan 8.250 nan 0.000 0.503 114 G N 0.353 109.201 108.800 0.080 0.000 2.598 114 G HA2 -0.158 3.802 3.960 0.000 0.000 0.215 114 G HA3 -0.158 3.802 3.960 0.000 0.000 0.215 114 G C -0.328 174.528 174.900 -0.074 0.000 1.131 114 G CA -0.210 44.868 45.100 -0.038 0.000 0.785 114 G HN 0.204 nan 8.290 nan 0.000 0.539 115 W N 1.012 122.384 121.300 0.121 0.000 2.332 115 W HA 0.605 5.265 4.660 0.000 0.000 0.306 115 W C 0.360 176.959 176.519 0.133 0.000 1.149 115 W CA -0.702 56.738 57.345 0.159 0.000 1.271 115 W CB 0.837 30.462 29.460 0.277 0.000 1.243 115 W HN -0.033 nan 8.180 nan 0.000 0.459 116 Q N 1.042 121.060 119.800 0.364 0.000 2.495 116 Q HA 0.408 4.748 4.340 0.000 0.000 0.287 116 Q C -0.121 176.050 176.000 0.284 0.000 1.078 116 Q CA -1.008 54.950 55.803 0.258 0.000 0.793 116 Q CB 2.486 31.332 28.738 0.181 0.000 1.459 116 Q HN 0.420 nan 8.270 nan 0.000 0.422 117 T N -1.985 112.697 114.554 0.213 0.000 2.899 117 T HA 0.554 4.904 4.350 0.000 0.000 0.284 117 T C 0.663 175.474 174.700 0.184 0.000 1.004 117 T CA -0.368 61.873 62.100 0.234 0.000 1.043 117 T CB 0.664 69.618 68.868 0.142 0.000 1.013 117 T HN 0.547 nan 8.240 nan 0.000 0.518 118 I N -0.077 120.573 120.570 0.133 0.000 3.809 118 I HA 0.361 4.531 4.170 0.000 0.000 0.245 118 I C 2.219 178.325 176.117 -0.019 0.000 1.119 118 I CA -0.087 61.206 61.300 -0.012 0.000 1.597 118 I CB -0.415 37.466 38.000 -0.199 0.000 1.605 118 I HN 0.746 nan 8.210 nan 0.000 0.441 119 A N 0.340 123.127 122.820 -0.054 0.000 1.964 119 A HA 0.059 4.379 4.320 0.000 0.000 0.198 119 A C 1.996 179.595 177.584 0.025 0.000 1.599 119 A CA 0.944 52.969 52.037 -0.020 0.000 0.968 119 A CB -0.684 18.285 19.000 -0.051 0.000 1.029 119 A HN 0.388 nan 8.150 nan 0.000 0.508 120 T N -4.091 110.500 114.554 0.062 0.000 3.043 120 T HA 0.383 4.733 4.350 0.000 0.000 0.263 120 T C 1.557 176.312 174.700 0.091 0.000 1.094 120 T CA 1.432 63.584 62.100 0.087 0.000 1.127 120 T CB 0.296 69.238 68.868 0.124 0.000 0.905 120 T HN 1.767 nan 8.240 nan 0.000 0.490 121 G N 1.258 110.129 108.800 0.118 0.000 2.232 121 G HA2 -0.022 3.938 3.960 0.000 0.000 0.226 121 G HA3 -0.022 3.938 3.960 0.000 0.000 0.226 121 G C 0.383 175.323 174.900 0.068 0.000 0.996 121 G CA -0.125 45.024 45.100 0.082 0.000 0.626 121 G HN 1.172 nan 8.290 nan 0.000 0.509 122 A N 1.446 124.344 122.820 0.131 0.000 2.498 122 A HA 0.597 4.917 4.320 0.000 0.000 0.239 122 A C -1.823 175.693 177.584 -0.113 0.000 1.068 122 A CA -0.342 51.676 52.037 -0.032 0.000 0.766 122 A CB 0.048 19.030 19.000 -0.030 0.000 1.003 122 A HN 0.186 nan 8.150 nan 0.000 0.497 123 P HA 0.217 nan 4.420 nan 0.000 0.271 123 P C -1.191 176.059 177.300 -0.085 0.000 1.226 123 P CA 0.614 63.646 63.100 -0.114 0.000 0.765 123 P CB 0.074 31.470 31.700 -0.508 0.000 0.835 124 Y N 2.069 122.621 120.300 0.420 0.000 2.352 124 Y HA 0.448 4.998 4.550 -0.000 0.000 0.339 124 Y C 1.064 177.029 175.900 0.108 0.000 0.992 124 Y CA -0.744 57.521 58.100 0.275 0.000 1.100 124 Y CB 1.576 40.115 38.460 0.131 0.000 1.192 124 Y HN 0.172 nan 8.280 nan 0.000 0.458 125 R N 3.296 123.640 120.500 -0.260 0.000 2.248 125 R HA 0.213 4.553 4.340 0.000 0.000 0.337 125 R C 0.336 176.459 176.300 -0.295 0.000 1.106 125 R CA -0.011 55.636 56.100 -0.756 0.000 0.959 125 R CB 0.163 29.731 30.300 -1.219 0.000 1.075 125 R HN 0.693 nan 8.270 nan 0.000 0.480 126 M N 2.001 121.489 119.600 -0.185 0.000 2.476 126 M HA -0.050 4.430 4.480 0.000 0.000 0.262 126 M C 0.419 176.672 176.300 -0.078 0.000 1.079 126 M CA 1.054 56.316 55.300 -0.063 0.000 1.104 126 M CB -0.473 32.121 32.600 -0.009 0.000 1.409 126 M HN 0.571 nan 8.290 nan 0.000 0.467 127 D N -0.355 119.965 120.400 -0.134 0.000 2.368 127 D HA 0.286 4.926 4.640 0.000 0.000 0.218 127 D C 0.378 176.614 176.300 -0.108 0.000 1.112 127 D CA -0.128 53.812 54.000 -0.101 0.000 0.834 127 D CB -0.307 40.435 40.800 -0.096 0.000 0.953 127 D HN 0.070 nan 8.370 nan 0.000 0.505 128 A N 0.246 122.989 122.820 -0.128 0.000 2.332 128 A HA 0.610 4.930 4.320 0.000 0.000 0.258 128 A C 1.757 179.313 177.584 -0.046 0.000 1.087 128 A CA 0.051 52.031 52.037 -0.094 0.000 0.802 128 A CB 0.574 19.515 19.000 -0.099 0.000 1.042 128 A HN 0.198 nan 8.150 nan 0.000 0.489 129 A N 0.628 123.438 122.820 -0.016 0.000 1.917 129 A HA 0.215 4.535 4.320 0.000 0.000 0.219 129 A C 0.788 178.331 177.584 -0.069 0.000 1.182 129 A CA 2.166 54.186 52.037 -0.029 0.000 0.633 129 A CB -0.478 18.515 19.000 -0.012 0.000 0.819 129 A HN 1.173 nan 8.150 nan 0.000 0.448 130 V N -1.218 118.673 119.914 -0.040 0.000 2.851 130 V HA 0.554 4.674 4.120 0.000 0.000 0.307 130 V C -0.774 175.325 176.094 0.010 0.000 1.129 130 V CA -0.334 61.872 62.300 -0.157 0.000 0.932 130 V CB 1.869 33.376 31.823 -0.528 0.000 1.024 130 V HN 0.269 nan 8.190 nan 0.000 0.426 131 S N 4.006 119.679 115.700 -0.044 0.000 2.647 131 S HA 0.811 5.281 4.470 0.000 0.000 0.300 131 S C -1.545 173.176 174.600 0.201 0.000 1.129 131 S CA -0.320 57.962 58.200 0.136 0.000 1.029 131 S CB 0.587 63.895 63.200 0.181 0.000 1.007 131 S HN 0.377 nan 8.310 nan 0.000 0.484 132 F N 2.913 123.078 119.950 0.358 0.000 2.427 132 F HA 0.427 4.954 4.527 -0.000 0.000 0.346 132 F C 0.397 176.412 175.800 0.358 0.000 1.120 132 F CA -1.585 56.562 58.000 0.245 0.000 1.033 132 F CB 1.497 40.673 39.000 0.294 0.000 1.126 132 F HN 0.496 nan 8.300 nan 0.000 0.462 133 D N 2.709 123.205 120.400 0.160 0.000 2.249 133 D HA 0.509 5.149 4.640 0.000 0.000 0.246 133 D C -1.124 175.256 176.300 0.134 0.000 1.114 133 D CA 0.152 54.130 54.000 -0.037 0.000 0.854 133 D CB 0.855 41.080 40.800 -0.958 0.000 1.132 133 D HN 0.473 nan 8.370 nan 0.000 0.461 134 C N 1.767 121.212 119.300 0.242 0.000 2.994 134 C HA 0.723 5.183 4.460 0.000 0.000 0.305 134 C C -0.128 174.926 174.990 0.106 0.000 1.251 134 C CA -0.931 58.167 59.018 0.134 0.000 1.478 134 C CB 1.475 29.305 27.740 0.151 0.000 1.922 134 C HN 0.715 nan 8.230 nan 0.000 0.472 135 T N -0.601 113.992 114.554 0.066 0.000 2.824 135 T HA 0.696 5.046 4.350 0.000 0.000 0.280 135 T C -0.442 174.291 174.700 0.055 0.000 0.995 135 T CA -0.404 61.729 62.100 0.054 0.000 1.009 135 T CB 0.595 69.485 68.868 0.037 0.000 0.955 135 T HN 0.524 nan 8.240 nan 0.000 0.452 136 I N 2.653 123.253 120.570 0.049 0.000 2.556 136 I HA 0.332 4.502 4.170 0.000 0.000 0.284 136 I C 1.236 177.386 176.117 0.056 0.000 1.114 136 I CA -0.312 61.022 61.300 0.057 0.000 1.418 136 I CB 1.096 39.118 38.000 0.037 0.000 1.394 136 I HN 0.977 nan 8.210 nan 0.000 0.552 137 A N 5.002 127.870 122.820 0.081 0.000 2.127 137 A HA 0.224 4.544 4.320 0.000 0.000 0.204 137 A C 0.488 178.099 177.584 0.045 0.000 1.243 137 A CA 0.335 52.406 52.037 0.055 0.000 0.887 137 A CB 0.216 19.247 19.000 0.052 0.000 0.933 137 A HN 0.709 nan 8.150 nan 0.000 0.479 138 N N -0.924 117.839 118.700 0.105 0.000 2.446 138 N HA 0.490 5.230 4.740 0.000 0.000 0.272 138 N C -2.011 173.630 175.510 0.218 0.000 1.127 138 N CA -0.298 52.798 53.050 0.077 0.000 0.896 138 N CB 1.169 39.583 38.487 -0.122 0.000 1.658 138 N HN 0.067 nan 8.380 nan 0.000 0.483 139 I N 2.006 122.664 120.570 0.146 0.000 2.478 139 I HA 0.430 4.600 4.170 0.000 0.000 0.287 139 I C -0.801 175.407 176.117 0.151 0.000 1.042 139 I CA -0.995 60.405 61.300 0.167 0.000 1.067 139 I CB 2.071 40.116 38.000 0.075 0.000 1.233 139 I HN 0.149 nan 8.210 nan 0.000 0.431 140 V N 4.917 124.960 119.914 0.215 0.000 2.444 140 V HA 0.316 4.436 4.120 0.000 0.000 0.294 140 V C -0.499 175.664 176.094 0.115 0.000 1.022 140 V CA -0.687 61.711 62.300 0.163 0.000 0.850 140 V CB 1.978 33.946 31.823 0.240 0.000 0.992 140 V HN 0.609 nan 8.190 nan 0.000 0.426 141 D N 3.779 124.224 120.400 0.075 0.000 2.280 141 D HA 0.448 5.088 4.640 0.000 0.000 0.243 141 D C -0.800 175.534 176.300 0.057 0.000 1.129 141 D CA 0.085 54.121 54.000 0.059 0.000 0.848 141 D CB 2.361 43.183 40.800 0.037 0.000 1.107 141 D HN 0.268 nan 8.370 nan 0.000 0.471 142 V N 2.378 122.331 119.914 0.066 0.000 2.482 142 V HA 0.500 4.620 4.120 0.000 0.000 0.295 142 V C 0.985 177.112 176.094 0.055 0.000 1.026 142 V CA -0.329 62.002 62.300 0.051 0.000 0.856 142 V CB 1.163 33.014 31.823 0.046 0.000 1.001 142 V HN 0.871 nan 8.190 nan 0.000 0.424 143 G N 5.070 113.891 108.800 0.036 0.000 2.634 143 G HA2 -0.336 3.624 3.960 0.000 0.000 0.309 143 G HA3 -0.336 3.624 3.960 0.000 0.000 0.309 143 G C 1.172 176.120 174.900 0.080 0.000 1.265 143 G CA 0.945 46.069 45.100 0.040 0.000 0.998 143 G HN 1.525 nan 8.290 nan 0.000 0.551 144 S N -0.122 115.663 115.700 0.142 0.000 2.562 144 S HA 0.277 4.747 4.470 0.000 0.000 0.221 144 S C 0.815 175.501 174.600 0.144 0.000 0.975 144 S CA 1.443 59.735 58.200 0.154 0.000 0.918 144 S CB 0.044 63.370 63.200 0.211 0.000 0.772 144 S HN 0.834 nan 8.310 nan 0.000 0.531 145 H N 0.903 119.976 119.070 0.004 0.000 2.573 145 H HA 0.670 5.226 4.556 0.000 0.000 0.351 145 H C -0.600 174.727 175.328 -0.002 0.000 1.163 145 H CA -0.696 55.352 56.048 -0.001 0.000 1.205 145 H CB 1.637 31.399 29.762 0.000 0.000 1.605 145 H HN 0.042 nan 8.280 nan 0.000 0.525 146 S N 1.137 116.877 115.700 0.067 0.000 2.457 146 S HA 0.314 4.784 4.470 0.000 0.000 0.289 146 S C -0.481 174.147 174.600 0.046 0.000 1.163 146 S CA -0.803 57.424 58.200 0.044 0.000 1.078 146 S CB 0.736 63.935 63.200 -0.002 0.000 0.987 146 S HN 0.300 nan 8.310 nan 0.000 0.482 147 V N 5.441 125.380 119.914 0.042 0.000 2.334 147 V HA 0.353 4.473 4.120 0.000 0.000 0.267 147 V C -0.184 175.869 176.094 -0.069 0.000 1.040 147 V CA -0.317 61.954 62.300 -0.048 0.000 0.866 147 V CB 0.170 31.971 31.823 -0.036 0.000 1.019 147 V HN 0.754 nan 8.190 nan 0.000 0.468 148 I N 5.641 126.125 120.570 -0.143 0.000 2.312 148 I HA 0.414 4.584 4.170 0.000 0.000 0.290 148 I C -0.552 175.474 176.117 -0.152 0.000 1.008 148 I CA -0.151 61.122 61.300 -0.046 0.000 1.226 148 I CB 1.055 39.039 38.000 -0.027 0.000 1.371 148 I HN 0.402 nan 8.210 nan 0.000 0.468 149 F N 5.485 125.448 119.950 0.021 0.000 2.410 149 F HA 0.645 5.172 4.527 -0.000 0.000 0.349 149 F C 0.565 176.380 175.800 0.025 0.000 1.117 149 F CA -0.432 57.584 58.000 0.027 0.000 1.104 149 F CB 1.305 40.318 39.000 0.021 0.000 1.122 149 F HN 0.425 nan 8.300 nan 0.000 0.483 150 A N 3.308 126.230 122.820 0.170 0.000 2.393 150 A HA 0.625 4.945 4.320 0.000 0.000 0.306 150 A C -0.876 176.764 177.584 0.094 0.000 1.050 150 A CA -0.810 51.297 52.037 0.116 0.000 0.724 150 A CB 0.993 20.048 19.000 0.091 0.000 1.248 150 A HN 0.742 nan 8.150 nan 0.000 0.424 151 E N 0.891 121.128 120.200 0.061 0.000 2.216 151 E HA 0.438 4.788 4.350 0.000 0.000 0.279 151 E C -0.824 175.764 176.600 -0.020 0.000 0.997 151 E CA -0.685 55.724 56.400 0.016 0.000 0.817 151 E CB 1.950 31.656 29.700 0.011 0.000 1.096 151 E HN 0.389 nan 8.360 nan 0.000 0.393 152 V N 3.925 123.778 119.914 -0.101 0.000 2.455 152 V HA 0.000 4.120 4.120 0.000 0.000 0.273 152 V C 1.055 177.069 176.094 -0.132 0.000 1.045 152 V CA -0.027 62.163 62.300 -0.182 0.000 0.976 152 V CB 0.925 32.439 31.823 -0.515 0.000 0.993 152 V HN 0.678 nan 8.190 nan 0.000 0.475 153 V N 1.737 121.600 119.914 -0.084 0.000 3.621 153 V HA 0.785 4.905 4.120 0.000 0.000 0.263 153 V C 0.566 176.612 176.094 -0.079 0.000 1.272 153 V CA 0.670 62.930 62.300 -0.066 0.000 1.080 153 V CB 0.079 31.881 31.823 -0.035 0.000 0.816 153 V HN 0.920 nan 8.190 nan 0.000 0.451 154 A N 1.121 123.878 122.820 -0.104 0.000 2.612 154 A HA 0.889 5.209 4.320 0.000 0.000 0.293 154 A C -0.690 176.849 177.584 -0.075 0.000 1.075 154 A CA -0.811 51.162 52.037 -0.108 0.000 0.680 154 A CB 1.582 20.488 19.000 -0.156 0.000 1.279 154 A HN 0.646 nan 8.150 nan 0.000 0.411 155 R N 1.018 121.475 120.500 -0.072 0.000 2.808 155 R HA 0.696 5.036 4.340 0.000 0.000 0.272 155 R C -1.376 174.733 176.300 -0.319 0.000 0.995 155 R CA -0.825 55.270 56.100 -0.007 0.000 0.917 155 R CB 1.721 32.111 30.300 0.149 0.000 1.217 155 R HN 0.676 nan 8.270 nan 0.000 0.471 156 N N 0.780 119.308 118.700 -0.286 0.000 2.284 156 N HA 0.220 4.960 4.740 0.000 0.000 0.300 156 N C -1.236 174.074 175.510 -0.334 0.000 1.047 156 N CA -0.631 52.147 53.050 -0.454 0.000 0.821 156 N CB 1.408 39.805 38.487 -0.150 0.000 1.337 156 N HN 0.715 nan 8.380 nan 0.000 0.482 157 H N 1.686 120.759 119.070 0.004 0.000 2.746 157 H HA 0.420 4.975 4.556 -0.000 0.000 0.269 157 H C -0.141 175.176 175.328 -0.019 0.000 1.248 157 H CA -0.604 55.437 56.048 -0.012 0.000 1.258 157 H CB 0.624 30.383 29.762 -0.004 0.000 1.441 157 H HN 0.442 nan 8.280 nan 0.000 0.508 158 A N 2.972 125.827 122.820 0.058 0.000 2.246 158 A HA 0.267 4.587 4.320 0.000 0.000 0.291 158 A C 0.290 177.886 177.584 0.019 0.000 1.103 158 A CA -0.738 51.315 52.037 0.027 0.000 0.844 158 A CB 0.755 19.749 19.000 -0.010 0.000 1.136 158 A HN 0.726 nan 8.150 nan 0.000 0.500 159 E N 0.383 120.586 120.200 0.005 0.000 2.167 159 E HA 0.306 4.656 4.350 0.000 0.000 0.284 159 E C -0.868 175.725 176.600 -0.011 0.000 1.016 159 E CA -0.148 56.251 56.400 -0.002 0.000 0.817 159 E CB 0.424 30.122 29.700 -0.003 0.000 1.080 159 E HN 0.643 nan 8.360 nan 0.000 0.397 160 E N 0.924 121.116 120.200 -0.013 0.000 2.238 160 E HA -0.252 4.098 4.350 0.000 0.000 0.219 160 E C -0.937 175.651 176.600 -0.020 0.000 1.275 160 E CA -0.026 56.364 56.400 -0.017 0.000 0.714 160 E CB -1.503 28.188 29.700 -0.014 0.000 1.154 160 E HN 0.370 nan 8.360 nan 0.000 0.363 161 C N 2.049 121.334 119.300 -0.026 0.000 2.289 161 C HA 0.174 4.634 4.460 0.000 0.000 0.340 161 C C 1.286 176.264 174.990 -0.020 0.000 1.152 161 C CA -0.391 58.612 59.018 -0.024 0.000 1.650 161 C CB -1.193 26.530 27.740 -0.027 0.000 2.203 161 C HN 0.428 nan 8.230 nan 0.000 0.511 162 T N 3.265 117.812 114.554 -0.013 0.000 2.933 162 T HA 0.175 4.525 4.350 0.000 0.000 0.306 162 T C -2.088 172.616 174.700 0.007 0.000 1.045 162 T CA -0.647 61.451 62.100 -0.004 0.000 1.143 162 T CB 0.108 68.975 68.868 -0.002 0.000 1.003 162 T HN 0.495 nan 8.240 nan 0.000 0.540 163 P HA 0.323 nan 4.420 nan 0.000 0.281 163 P C -0.704 176.634 177.300 0.062 0.000 1.249 163 P CA -0.895 62.234 63.100 0.048 0.000 0.810 163 P CB 0.809 32.543 31.700 0.056 0.000 1.008 164 L N 3.510 124.782 121.223 0.082 0.000 2.276 164 L HA 0.416 4.756 4.340 0.000 0.000 0.286 164 L C -0.379 176.595 176.870 0.172 0.000 1.061 164 L CA -0.248 54.657 54.840 0.109 0.000 0.807 164 L CB -0.205 41.896 42.059 0.070 0.000 1.177 164 L HN 0.255 nan 8.230 nan 0.000 0.429 165 I N 4.542 125.237 120.570 0.208 0.000 2.740 165 I HA 0.325 4.495 4.170 0.000 0.000 0.303 165 I C -1.433 174.877 176.117 0.322 0.000 1.044 165 I CA -0.860 60.569 61.300 0.215 0.000 1.064 165 I CB 2.025 40.102 38.000 0.129 0.000 1.249 165 I HN 0.490 nan 8.210 nan 0.000 0.433 166 Y N 4.910 125.279 120.300 0.115 0.000 2.364 166 Y HA 0.501 5.051 4.550 -0.000 0.000 0.340 166 Y C -0.781 175.177 175.900 0.097 0.000 0.975 166 Y CA -0.401 57.733 58.100 0.056 0.000 1.089 166 Y CB 0.958 39.413 38.460 -0.009 0.000 1.192 166 Y HN 0.476 nan 8.280 nan 0.000 0.454 167 H N 5.794 124.604 119.070 -0.433 0.000 3.099 167 H HA 0.320 4.876 4.556 0.000 0.000 0.342 167 H C -0.522 174.575 175.328 -0.386 0.000 1.054 167 H CA -0.704 55.174 56.048 -0.283 0.000 1.328 167 H CB 0.982 30.662 29.762 -0.137 0.000 1.876 167 H HN 0.897 nan 8.280 nan 0.000 0.495 168 R N 4.318 124.376 120.500 -0.738 0.000 3.322 168 R HA -0.215 4.125 4.340 0.000 0.000 0.253 168 R C 0.156 176.151 176.300 -0.508 0.000 0.987 168 R CA 0.919 56.656 56.100 -0.605 0.000 0.666 168 R CB -1.377 28.511 30.300 -0.686 0.000 1.072 168 R HN 0.863 nan 8.270 nan 0.000 0.447 169 R N -2.235 117.895 120.500 -0.617 0.000 3.953 169 R HA -0.229 4.111 4.340 0.000 0.000 0.340 169 R C -0.413 175.500 176.300 -0.645 0.000 1.195 169 R CA 1.719 57.496 56.100 -0.538 0.000 0.929 169 R CB -1.323 28.854 30.300 -0.205 0.000 1.402 169 R HN 0.645 nan 8.270 nan 0.000 0.540 170 Q N -0.448 118.835 119.800 -0.862 0.000 2.423 170 Q HA 0.423 4.763 4.340 0.000 0.000 0.278 170 Q C -0.985 174.705 176.000 -0.516 0.000 1.097 170 Q CA -0.972 54.514 55.803 -0.528 0.000 0.809 170 Q CB 1.438 30.029 28.738 -0.244 0.000 1.391 170 Q HN 0.007 nan 8.270 nan 0.000 0.428 171 Y N 0.524 120.809 120.300 -0.025 0.000 2.457 171 Y HA 0.446 4.996 4.550 -0.000 0.000 0.341 171 Y C 0.450 176.369 175.900 0.032 0.000 1.240 171 Y CA 0.221 58.374 58.100 0.088 0.000 1.437 171 Y CB 0.743 39.279 38.460 0.127 0.000 1.328 171 Y HN 0.686 nan 8.280 nan 0.000 0.588 172 A N 0.905 123.871 122.820 0.244 0.000 2.588 172 A HA 0.751 5.071 4.320 0.000 0.000 0.290 172 A C -0.711 176.944 177.584 0.118 0.000 1.136 172 A CA -0.363 51.756 52.037 0.136 0.000 0.681 172 A CB 1.834 20.890 19.000 0.094 0.000 1.282 172 A HN 0.597 nan 8.150 nan 0.000 0.421 173 T N -0.788 113.809 114.554 0.072 0.000 2.742 173 T HA 0.749 5.099 4.350 0.000 0.000 0.282 173 T C -0.189 174.530 174.700 0.031 0.000 1.025 173 T CA 0.430 62.562 62.100 0.053 0.000 1.020 173 T CB 1.366 70.257 68.868 0.038 0.000 1.317 173 T HN 1.560 nan 8.240 nan 0.000 0.538 174 T N 0.408 114.973 114.554 0.019 0.000 2.922 174 T HA 0.750 5.100 4.350 0.000 0.000 0.285 174 T C -0.159 174.541 174.700 0.001 0.000 1.005 174 T CA -0.866 61.237 62.100 0.005 0.000 1.061 174 T CB 0.835 69.703 68.868 0.001 0.000 1.007 174 T HN 0.872 nan 8.240 nan 0.000 0.502 175 R N 0.107 120.604 120.500 -0.005 0.000 2.867 175 R HA 0.716 5.056 4.340 0.000 0.000 0.268 175 R C -0.415 175.879 176.300 -0.009 0.000 1.014 175 R CA -0.950 55.146 56.100 -0.005 0.000 0.946 175 R CB 1.120 31.418 30.300 -0.004 0.000 1.208 175 R HN 0.714 nan 8.270 nan 0.000 0.477 176 S N 1.278 116.973 115.700 -0.008 0.000 2.600 176 S HA 0.262 4.732 4.470 0.000 0.000 0.265 176 S C 0.791 175.385 174.600 -0.011 0.000 1.325 176 S CA -0.925 57.269 58.200 -0.010 0.000 1.002 176 S CB 0.440 63.635 63.200 -0.009 0.000 0.921 176 S HN 0.451 nan 8.310 nan 0.000 0.554 177 L N 0.000 121.216 121.223 -0.012 0.000 2.949 177 L HA 0.000 4.340 4.340 0.000 0.000 0.249 177 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 177 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 177 L HN 0.000 nan 8.230 nan 0.000 0.502