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 1rpu_1_B DATA FIRST_RESID 8 DATA SEQUENCE NDTREQANGE RWDGGSGGIT SPFKLPDESP SWTEWRLYND EXXXXXXNPL DATA SEQUENCE GFKESWGFGK VVFKRYLRYD RTEASLHRVL GSWTGDSVNY AASRFLGANQ DATA SEQUENCE VGCTYSIRFR GVSVTISGGS RTLQHLCEMA IRSKQELLQL TP 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.502 175.510 -0.013 0.000 1.280 8 N CA 0.000 53.044 53.050 -0.009 0.000 0.885 8 N CB 0.000 nan 38.487 nan 0.000 1.341 9 D N -1.048 119.350 120.400 -0.003 0.000 2.144 9 D HA -0.003 4.637 4.640 -0.000 0.000 0.207 9 D C 1.822 178.118 176.300 -0.008 0.000 0.970 9 D CA 2.878 56.877 54.000 -0.002 0.000 0.853 9 D CB -0.020 40.786 40.800 0.011 0.000 1.007 9 D HN 0.614 nan 8.370 nan 0.000 0.469 10 T N -0.079 114.480 114.554 0.009 0.000 2.822 10 T HA -0.213 4.137 4.350 -0.000 0.000 0.270 10 T C 1.903 176.551 174.700 -0.086 0.000 1.064 10 T CA 1.208 63.317 62.100 0.014 0.000 1.131 10 T CB -0.319 68.601 68.868 0.087 0.000 0.858 10 T HN 0.187 nan 8.240 nan 0.000 0.483 11 R N 0.851 121.293 120.500 -0.097 0.000 2.090 11 R HA -0.053 4.287 4.340 -0.000 0.000 0.228 11 R C 2.322 178.532 176.300 -0.151 0.000 1.110 11 R CA 1.202 57.207 56.100 -0.158 0.000 0.973 11 R CB -0.071 30.165 30.300 -0.107 0.000 0.869 11 R HN 0.212 nan 8.270 nan 0.000 0.440 12 E N 0.649 120.798 120.200 -0.086 0.000 2.216 12 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 12 E C 1.747 178.316 176.600 -0.052 0.000 0.988 12 E CA 1.222 57.588 56.400 -0.057 0.000 0.834 12 E CB 0.164 29.849 29.700 -0.026 0.000 0.772 12 E HN 0.412 nan 8.360 nan 0.000 0.479 13 Q N -0.770 118.996 119.800 -0.056 0.000 2.172 13 Q HA 0.010 4.350 4.340 -0.000 0.000 0.200 13 Q C 2.033 177.979 176.000 -0.088 0.000 0.964 13 Q CA 1.080 56.867 55.803 -0.027 0.000 0.855 13 Q CB -0.010 28.737 28.738 0.015 0.000 0.918 13 Q HN 0.309 nan 8.270 nan 0.000 0.444 14 A N 1.636 124.303 122.820 -0.255 0.000 1.897 14 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 14 A C 1.943 179.298 177.584 -0.382 0.000 1.181 14 A CA 1.369 53.055 52.037 -0.585 0.000 0.620 14 A CB -0.616 17.736 19.000 -1.081 0.000 0.821 14 A HN 0.331 nan 8.150 nan 0.000 0.443 15 N N 0.534 119.092 118.700 -0.236 0.000 2.043 15 N HA -0.146 4.594 4.740 -0.000 0.000 0.193 15 N C 1.925 177.421 175.510 -0.023 0.000 1.037 15 N CA 2.001 54.984 53.050 -0.112 0.000 0.851 15 N CB -0.665 37.799 38.487 -0.039 0.000 1.027 15 N HN 0.338 nan 8.380 nan 0.000 0.422 16 G N 1.118 109.949 108.800 0.052 0.000 2.470 16 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 16 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 16 G C 1.371 176.335 174.900 0.106 0.000 1.121 16 G CA 0.535 45.746 45.100 0.184 0.000 0.766 16 G HN 0.446 nan 8.290 nan 0.000 0.553 17 E N 1.159 121.373 120.200 0.023 0.000 2.171 17 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 17 E C 2.368 178.953 176.600 -0.026 0.000 0.997 17 E CA 1.009 57.447 56.400 0.063 0.000 0.810 17 E CB -0.283 29.518 29.700 0.169 0.000 0.738 17 E HN 0.552 nan 8.360 nan 0.000 0.467 18 R N -0.557 119.798 120.500 -0.242 0.000 2.117 18 R HA -0.165 4.175 4.340 -0.000 0.000 0.243 18 R C 1.457 177.420 176.300 -0.561 0.000 1.143 18 R CA 2.042 57.803 56.100 -0.565 0.000 0.968 18 R CB -0.363 29.296 30.300 -1.069 0.000 0.863 18 R HN 0.209 nan 8.270 nan 0.000 0.444 19 W N 0.025 121.340 121.300 0.026 0.000 3.239 19 W HA 0.222 4.882 4.660 0.000 0.000 0.348 19 W C 0.687 177.223 176.519 0.027 0.000 1.183 19 W CA -0.841 56.514 57.345 0.017 0.000 1.819 19 W CB 0.442 29.902 29.460 0.000 0.000 1.091 19 W HN -0.013 nan 8.180 nan 0.000 0.629 20 D N 0.461 120.964 120.400 0.173 0.000 2.378 20 D HA -0.032 4.608 4.640 -0.000 0.000 0.222 20 D C 2.301 178.670 176.300 0.116 0.000 0.980 20 D CA 1.664 55.745 54.000 0.135 0.000 0.907 20 D CB -0.495 40.371 40.800 0.109 0.000 0.899 20 D HN 0.235 nan 8.370 nan 0.000 0.527 21 G N 0.831 109.701 108.800 0.117 0.000 4.217 21 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.366 21 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.366 21 G C 0.910 175.855 174.900 0.075 0.000 1.707 21 G CA 0.859 46.017 45.100 0.097 0.000 1.697 21 G HN 0.592 nan 8.290 nan 0.000 0.855 22 G N -0.568 108.276 108.800 0.072 0.000 3.628 22 G HA2 0.626 4.586 3.960 -0.000 0.000 0.328 22 G HA3 0.626 4.586 3.960 -0.000 0.000 0.328 22 G C 0.108 175.046 174.900 0.063 0.000 1.200 22 G CA 1.201 46.338 45.100 0.062 0.000 1.364 22 G HN 1.670 nan 8.290 nan 0.000 0.503 23 S N -0.969 114.772 115.700 0.068 0.000 3.339 23 S HA -0.078 4.391 4.470 -0.000 0.000 0.856 23 S C 1.133 175.777 174.600 0.074 0.000 1.139 23 S CA 0.530 58.772 58.200 0.070 0.000 1.044 23 S CB -0.747 62.489 63.200 0.059 0.000 0.721 23 S HN 1.653 nan 8.310 nan 0.000 0.267 24 G N 0.013 108.861 108.800 0.081 0.000 3.738 24 G HA2 0.554 4.514 3.960 -0.000 0.000 0.241 24 G HA3 0.554 4.514 3.960 -0.000 0.000 0.241 24 G C 1.055 176.002 174.900 0.078 0.000 1.068 24 G CA 0.994 46.143 45.100 0.082 0.000 0.899 24 G HN 2.161 nan 8.290 nan 0.000 0.519 25 G N 0.309 109.155 108.800 0.076 0.000 2.253 25 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.251 25 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.251 25 G C 0.465 175.414 174.900 0.081 0.000 0.998 25 G CA 0.400 45.542 45.100 0.069 0.000 0.621 25 G HN 0.955 nan 8.290 nan 0.000 0.524 26 I N 2.801 123.437 120.570 0.111 0.000 2.428 26 I HA 0.480 4.650 4.170 -0.000 0.000 0.289 26 I C 0.566 176.785 176.117 0.170 0.000 1.019 26 I CA -0.352 61.041 61.300 0.156 0.000 1.351 26 I CB 0.907 39.030 38.000 0.204 0.000 1.412 26 I HN 0.119 nan 8.210 nan 0.000 0.513 27 T N 5.773 120.408 114.554 0.135 0.000 2.817 27 T HA 0.104 4.454 4.350 -0.000 0.000 0.295 27 T C -0.021 174.763 174.700 0.141 0.000 0.958 27 T CA -0.196 61.911 62.100 0.013 0.000 1.157 27 T CB 0.452 69.161 68.868 -0.264 0.000 0.898 27 T HN 0.610 nan 8.240 nan 0.000 0.536 28 S N 3.369 119.065 115.700 -0.007 0.000 2.536 28 S HA 0.520 4.989 4.470 -0.000 0.000 0.298 28 S C -1.752 172.626 174.600 -0.369 0.000 1.083 28 S CA -2.027 56.055 58.200 -0.197 0.000 0.995 28 S CB 1.668 64.936 63.200 0.113 0.000 1.058 28 S HN 0.428 nan 8.310 nan 0.000 0.488 29 P HA 0.107 nan 4.420 nan 0.000 0.229 29 P C -0.076 176.944 177.300 -0.467 0.000 1.160 29 P CA 0.414 63.136 63.100 -0.630 0.000 0.777 29 P CB -0.039 31.128 31.700 -0.890 0.000 0.814 30 F N 0.628 120.538 119.950 -0.067 0.000 2.379 30 F HA 0.283 4.810 4.527 -0.000 0.000 0.332 30 F C 1.874 177.719 175.800 0.076 0.000 1.096 30 F CA -0.426 57.629 58.000 0.091 0.000 1.105 30 F CB 1.346 40.415 39.000 0.116 0.000 1.189 30 F HN -0.367 nan 8.300 nan 0.000 0.515 31 K N 2.440 123.036 120.400 0.327 0.000 2.374 31 K HA 0.336 4.655 4.320 -0.000 0.000 0.202 31 K C -0.475 176.215 176.600 0.150 0.000 1.040 31 K CA 0.173 56.571 56.287 0.185 0.000 1.085 31 K CB 0.773 33.353 32.500 0.134 0.000 0.873 31 K HN 0.475 nan 8.250 nan 0.000 0.539 32 L N 2.169 123.496 121.223 0.175 0.000 2.365 32 L HA 0.425 4.764 4.340 -0.000 0.000 0.273 32 L C -2.613 174.285 176.870 0.046 0.000 1.000 32 L CA -2.385 52.508 54.840 0.089 0.000 0.819 32 L CB 1.890 43.990 42.059 0.068 0.000 1.284 32 L HN -0.257 nan 8.230 nan 0.000 0.418 33 P HA -0.003 nan 4.420 nan 0.000 0.268 33 P C -0.642 176.627 177.300 -0.052 0.000 1.205 33 P CA -0.211 62.889 63.100 0.000 0.000 0.771 33 P CB 0.500 32.213 31.700 0.022 0.000 0.858 34 D N 2.189 122.529 120.400 -0.099 0.000 2.364 34 D HA -0.078 4.562 4.640 -0.000 0.000 0.236 34 D C -0.066 176.207 176.300 -0.045 0.000 1.221 34 D CA 0.665 54.576 54.000 -0.147 0.000 0.891 34 D CB 0.653 41.300 40.800 -0.255 0.000 1.190 34 D HN 0.430 nan 8.370 nan 0.000 0.449 35 E N 0.404 120.602 120.200 -0.004 0.000 3.067 35 E HA 0.106 4.455 4.350 -0.000 0.000 0.188 35 E C -0.640 176.030 176.600 0.116 0.000 0.964 35 E CA -0.353 56.084 56.400 0.062 0.000 1.286 35 E CB 0.752 30.480 29.700 0.047 0.000 1.051 35 E HN 0.195 nan 8.360 nan 0.000 0.465 36 S N 3.894 119.645 115.700 0.086 0.000 2.552 36 S HA 0.082 4.552 4.470 -0.000 0.000 0.289 36 S C -1.700 172.879 174.600 -0.035 0.000 1.304 36 S CA -0.530 57.637 58.200 -0.054 0.000 1.063 36 S CB 0.108 63.350 63.200 0.070 0.000 0.848 36 S HN 0.199 nan 8.310 nan 0.000 0.499 37 P HA 0.227 nan 4.420 nan 0.000 0.282 37 P C -0.347 176.979 177.300 0.042 0.000 1.249 37 P CA -0.640 62.458 63.100 -0.004 0.000 0.806 37 P CB 0.865 32.581 31.700 0.028 0.000 0.984 38 S N 1.348 117.098 115.700 0.082 0.000 2.576 38 S HA -0.034 4.436 4.470 -0.000 0.000 0.272 38 S C 0.952 175.679 174.600 0.210 0.000 1.352 38 S CA -0.574 57.691 58.200 0.107 0.000 1.021 38 S CB 0.035 63.289 63.200 0.090 0.000 0.887 38 S HN 0.656 nan 8.310 nan 0.000 0.542 39 W N 2.211 123.511 121.300 -0.000 0.000 2.350 39 W HA -0.101 4.558 4.660 -0.000 0.000 0.289 39 W C 2.050 178.663 176.519 0.157 0.000 1.215 39 W CA 1.798 59.173 57.345 0.049 0.000 1.236 39 W CB -1.490 27.964 29.460 -0.010 0.000 1.130 39 W HN 0.782 nan 8.180 nan 0.000 0.541 40 T N -0.153 114.453 114.554 0.087 0.000 2.777 40 T HA -0.239 4.111 4.350 -0.000 0.000 0.266 40 T C 1.598 176.310 174.700 0.021 0.000 1.040 40 T CA 1.742 63.800 62.100 -0.071 0.000 1.141 40 T CB -0.374 68.467 68.868 -0.045 0.000 0.868 40 T HN 0.354 nan 8.240 nan 0.000 0.444 41 E N -0.603 119.655 120.200 0.098 0.000 2.150 41 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 41 E C 1.931 178.644 176.600 0.188 0.000 0.985 41 E CA 0.759 57.226 56.400 0.111 0.000 0.814 41 E CB -0.124 29.634 29.700 0.097 0.000 0.752 41 E HN 0.642 nan 8.360 nan 0.000 0.466 42 W N 1.473 122.801 121.300 0.046 0.000 2.378 42 W HA -0.061 4.599 4.660 -0.000 0.000 0.313 42 W C 2.247 178.828 176.519 0.103 0.000 1.197 42 W CA 1.619 59.023 57.345 0.098 0.000 1.304 42 W CB -0.106 29.433 29.460 0.132 0.000 1.148 42 W HN -0.090 nan 8.180 nan 0.000 0.494 43 R N -0.116 120.499 120.500 0.193 0.000 2.091 43 R HA -0.221 4.119 4.340 -0.000 0.000 0.238 43 R C 2.214 178.433 176.300 -0.135 0.000 1.136 43 R CA 1.897 57.954 56.100 -0.071 0.000 0.959 43 R CB -1.161 29.053 30.300 -0.143 0.000 0.856 43 R HN 0.263 nan 8.270 nan 0.000 0.437 44 L N -0.211 120.979 121.223 -0.056 0.000 2.012 44 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 44 L C 2.176 179.031 176.870 -0.025 0.000 1.073 44 L CA 1.733 56.550 54.840 -0.038 0.000 0.748 44 L CB -0.543 41.520 42.059 0.006 0.000 0.891 44 L HN 0.138 nan 8.230 nan 0.000 0.431 45 Y N 0.301 120.524 120.300 -0.130 0.000 2.242 45 Y HA -0.138 4.411 4.550 -0.000 0.000 0.291 45 Y C 1.728 177.503 175.900 -0.209 0.000 1.137 45 Y CA 1.442 59.463 58.100 -0.131 0.000 1.181 45 Y CB -0.257 38.149 38.460 -0.091 0.000 0.989 45 Y HN 0.305 nan 8.280 nan 0.000 0.527 46 N N 1.150 119.660 118.700 -0.316 0.000 2.482 46 N HA -0.049 4.691 4.740 -0.000 0.000 0.220 46 N C -0.225 175.097 175.510 -0.312 0.000 1.255 46 N CA 0.744 53.535 53.050 -0.431 0.000 0.850 46 N CB -0.064 38.010 38.487 -0.687 0.000 1.127 46 N HN 0.536 nan 8.380 nan 0.000 0.475 47 D N -0.340 119.897 120.400 -0.273 0.000 2.410 47 D HA 0.028 4.668 4.640 -0.000 0.000 0.275 47 D C -0.086 176.093 176.300 -0.202 0.000 1.152 47 D CA 0.149 54.033 54.000 -0.194 0.000 0.825 47 D CB 1.270 41.986 40.800 -0.140 0.000 1.312 47 D HN -0.003 nan 8.370 nan 0.000 0.532 56 P HA 0.216 nan 4.420 nan 0.000 0.278 56 P C 0.628 178.174 177.300 0.410 0.000 1.258 56 P CA -0.419 62.911 63.100 0.383 0.000 0.811 56 P CB 1.186 33.073 31.700 0.312 0.000 1.063 57 L N 0.466 121.871 121.223 0.303 0.000 2.046 57 L HA 0.104 4.443 4.340 -0.000 0.000 0.208 57 L C 1.130 178.138 176.870 0.229 0.000 1.077 57 L CA 2.567 57.415 54.840 0.013 0.000 0.747 57 L CB -1.281 40.714 42.059 -0.106 0.000 0.896 57 L HN 0.822 nan 8.230 nan 0.000 0.432 58 G N -3.161 105.847 108.800 0.346 0.000 2.635 58 G HA2 0.398 4.358 3.960 -0.000 0.000 0.194 58 G HA3 0.398 4.358 3.960 -0.000 0.000 0.194 58 G C -1.454 173.495 174.900 0.081 0.000 1.198 58 G CA 0.042 45.200 45.100 0.098 0.000 0.972 58 G HN 0.225 nan 8.290 nan 0.000 0.520 59 F N -1.006 118.648 119.950 -0.493 0.000 2.685 59 F HA 0.900 5.427 4.527 -0.000 0.000 0.315 59 F C -0.888 174.620 175.800 -0.486 0.000 1.126 59 F CA -1.379 56.452 58.000 -0.282 0.000 0.950 59 F CB 2.144 41.028 39.000 -0.193 0.000 1.360 59 F HN 0.555 nan 8.300 nan 0.000 0.469 60 K N 1.241 121.642 120.400 0.001 0.000 2.345 60 K HA 0.507 4.827 4.320 -0.000 0.000 0.255 60 K C -1.445 175.206 176.600 0.084 0.000 0.934 60 K CA -0.401 55.850 56.287 -0.060 0.000 0.801 60 K CB 1.947 34.483 32.500 0.060 0.000 1.137 60 K HN 0.931 nan 8.250 nan 0.000 0.424 61 E N 1.160 121.364 120.200 0.006 0.000 2.392 61 E HA 0.571 4.921 4.350 -0.000 0.000 0.269 61 E C -1.429 175.141 176.600 -0.050 0.000 0.924 61 E CA -1.150 55.237 56.400 -0.022 0.000 0.784 61 E CB 1.937 31.807 29.700 0.283 0.000 1.292 61 E HN 0.487 nan 8.360 nan 0.000 0.447 62 S N 0.253 115.839 115.700 -0.189 0.000 2.535 62 S HA 0.489 4.959 4.470 -0.000 0.000 0.272 62 S C -1.968 172.517 174.600 -0.191 0.000 1.149 62 S CA -0.959 57.241 58.200 -0.000 0.000 0.888 62 S CB 0.581 63.734 63.200 -0.078 0.000 1.110 62 S HN 0.638 nan 8.310 nan 0.000 0.463 63 W N 1.200 122.483 121.300 -0.027 0.000 2.587 63 W HA 0.707 5.366 4.660 -0.000 0.000 0.324 63 W C 0.327 176.584 176.519 -0.438 0.000 1.040 63 W CA -0.345 56.793 57.345 -0.344 0.000 1.222 63 W CB 2.601 31.668 29.460 -0.655 0.000 1.381 63 W HN 1.133 nan 8.180 nan 0.000 0.483 64 G N 2.318 110.936 108.800 -0.302 0.000 2.617 64 G HA2 0.750 4.709 3.960 -0.000 0.000 0.306 64 G HA3 0.750 4.709 3.960 -0.000 0.000 0.306 64 G C -2.020 172.589 174.900 -0.484 0.000 1.360 64 G CA -0.689 44.209 45.100 -0.336 0.000 0.983 64 G HN 0.329 nan 8.290 nan 0.000 0.496 65 F N 2.108 122.120 119.950 0.104 0.000 2.513 65 F HA 0.568 5.095 4.527 -0.000 0.000 0.358 65 F C 1.023 176.839 175.800 0.027 0.000 1.118 65 F CA 0.194 58.244 58.000 0.083 0.000 1.037 65 F CB 1.802 40.864 39.000 0.103 0.000 1.276 65 F HN 1.091 nan 8.300 nan 0.000 0.446 66 G N 3.243 112.139 108.800 0.159 0.000 2.527 66 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.268 66 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.268 66 G C 0.734 175.648 174.900 0.023 0.000 1.175 66 G CA 0.279 45.431 45.100 0.087 0.000 0.962 66 G HN 0.726 nan 8.290 nan 0.000 0.560 67 K N -0.048 120.349 120.400 -0.005 0.000 2.387 67 K HA 0.448 4.768 4.320 -0.000 0.000 0.198 67 K C 0.468 177.000 176.600 -0.114 0.000 1.022 67 K CA 0.367 56.624 56.287 -0.050 0.000 1.128 67 K CB 0.765 33.241 32.500 -0.040 0.000 0.853 67 K HN 0.368 nan 8.250 nan 0.000 0.523 68 V N 2.880 122.710 119.914 -0.140 0.000 2.299 68 V HA 0.115 4.235 4.120 -0.000 0.000 0.255 68 V C -0.207 175.702 176.094 -0.309 0.000 1.100 68 V CA -0.618 61.489 62.300 -0.322 0.000 0.938 68 V CB 0.572 32.084 31.823 -0.518 0.000 1.139 68 V HN 0.023 nan 8.190 nan 0.000 0.490 69 V N 5.552 125.264 119.914 -0.337 0.000 2.394 69 V HA 0.544 4.664 4.120 -0.000 0.000 0.282 69 V C -0.254 175.677 176.094 -0.273 0.000 1.031 69 V CA -0.417 61.760 62.300 -0.205 0.000 0.881 69 V CB 1.191 32.934 31.823 -0.133 0.000 0.982 69 V HN 0.558 nan 8.190 nan 0.000 0.451 70 F N 3.181 123.119 119.950 -0.019 0.000 2.507 70 F HA 0.763 5.290 4.527 -0.000 0.000 0.327 70 F C 0.358 176.278 175.800 0.200 0.000 1.068 70 F CA -0.913 57.155 58.000 0.113 0.000 0.965 70 F CB 1.710 40.862 39.000 0.253 0.000 1.192 70 F HN 0.306 nan 8.300 nan 0.000 0.476 71 K N 1.533 122.069 120.400 0.227 0.000 2.509 71 K HA 0.745 5.065 4.320 -0.000 0.000 0.266 71 K C -1.058 175.320 176.600 -0.370 0.000 0.987 71 K CA -1.312 54.962 56.287 -0.021 0.000 0.868 71 K CB 3.135 35.581 32.500 -0.090 0.000 1.421 71 K HN 0.434 nan 8.250 nan 0.000 0.444 72 R N 0.781 121.006 120.500 -0.459 0.000 2.692 72 R HA 0.300 4.640 4.340 -0.000 0.000 0.269 72 R C -1.874 174.220 176.300 -0.344 0.000 1.030 72 R CA -0.801 54.984 56.100 -0.526 0.000 0.882 72 R CB 1.619 31.390 30.300 -0.880 0.000 1.250 72 R HN 0.736 nan 8.270 nan 0.000 0.465 73 Y N 1.863 121.928 120.300 -0.393 0.000 2.346 73 Y HA 0.550 5.100 4.550 0.000 0.000 0.332 73 Y C -1.395 174.262 175.900 -0.405 0.000 0.985 73 Y CA -0.615 57.270 58.100 -0.358 0.000 1.112 73 Y CB 1.241 39.584 38.460 -0.195 0.000 1.170 73 Y HN 0.468 nan 8.280 nan 0.000 0.447 74 L N 6.320 126.983 121.223 -0.933 0.000 2.362 74 L HA 0.617 4.957 4.340 -0.000 0.000 0.271 74 L C -0.418 176.174 176.870 -0.462 0.000 1.002 74 L CA -1.264 53.224 54.840 -0.587 0.000 0.818 74 L CB 1.604 43.287 42.059 -0.627 0.000 1.298 74 L HN 0.545 nan 8.230 nan 0.000 0.420 75 R N 1.735 122.175 120.500 -0.100 0.000 2.537 75 R HA 0.222 4.561 4.340 -0.000 0.000 0.280 75 R C -1.244 175.130 176.300 0.122 0.000 1.058 75 R CA -0.193 55.927 56.100 0.033 0.000 1.057 75 R CB 0.543 30.879 30.300 0.059 0.000 0.973 75 R HN 0.452 nan 8.270 nan 0.000 0.438 76 Y N 2.427 122.740 120.300 0.022 0.000 2.396 76 Y HA 0.125 4.675 4.550 -0.000 0.000 0.332 76 Y C -0.420 175.543 175.900 0.105 0.000 1.034 76 Y CA -1.570 56.567 58.100 0.062 0.000 1.057 76 Y CB 1.307 39.809 38.460 0.069 0.000 1.220 76 Y HN 0.664 nan 8.280 nan 0.000 0.440 77 D N 3.102 123.257 120.400 -0.408 0.000 2.433 77 D HA 0.152 4.792 4.640 -0.000 0.000 0.211 77 D C 0.020 176.022 176.300 -0.495 0.000 1.114 77 D CA 0.123 53.935 54.000 -0.313 0.000 0.837 77 D CB 0.150 40.884 40.800 -0.109 0.000 0.984 77 D HN 0.666 nan 8.370 nan 0.000 0.505 78 R N -0.476 119.360 120.500 -1.106 0.000 3.493 78 R HA -0.088 4.252 4.340 -0.000 0.000 0.297 78 R C -0.611 175.577 176.300 -0.187 0.000 1.145 78 R CA 0.912 56.617 56.100 -0.658 0.000 0.792 78 R CB -3.017 27.131 30.300 -0.254 0.000 1.368 78 R HN 0.518 nan 8.270 nan 0.000 0.454 79 T N -3.918 110.563 114.554 -0.121 0.000 2.885 79 T HA 0.319 4.669 4.350 -0.000 0.000 0.285 79 T C 1.080 175.817 174.700 0.061 0.000 1.019 79 T CA -1.011 61.084 62.100 -0.008 0.000 1.010 79 T CB 2.417 71.281 68.868 -0.007 0.000 1.022 79 T HN 0.093 nan 8.240 nan 0.000 0.466 80 E N 1.581 121.818 120.200 0.062 0.000 2.114 80 E HA -0.253 4.097 4.350 -0.000 0.000 0.199 80 E C 2.144 178.809 176.600 0.107 0.000 1.008 80 E CA 2.048 58.495 56.400 0.079 0.000 0.810 80 E CB -0.702 29.025 29.700 0.044 0.000 0.739 80 E HN 0.853 nan 8.360 nan 0.000 0.456 81 A N 0.428 123.301 122.820 0.089 0.000 1.865 81 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 81 A C 2.502 180.167 177.584 0.136 0.000 1.191 81 A CA 2.476 54.578 52.037 0.108 0.000 0.623 81 A CB -1.026 18.018 19.000 0.073 0.000 0.826 81 A HN 0.362 nan 8.150 nan 0.000 0.444 82 S N -0.945 114.831 115.700 0.126 0.000 2.382 82 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 82 S C 1.931 176.685 174.600 0.258 0.000 1.027 82 S CA 1.462 59.764 58.200 0.171 0.000 0.991 82 S CB -0.488 62.794 63.200 0.138 0.000 0.823 82 S HN 0.519 nan 8.310 nan 0.000 0.469 83 L N 1.535 122.935 121.223 0.294 0.000 2.046 83 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 83 L C 2.171 179.115 176.870 0.125 0.000 1.077 83 L CA 2.635 57.615 54.840 0.233 0.000 0.747 83 L CB -1.162 41.019 42.059 0.203 0.000 0.896 83 L HN 0.528 nan 8.230 nan 0.000 0.432 84 H N -0.472 118.623 119.070 0.042 0.000 2.389 84 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 84 H C 2.437 177.770 175.328 0.008 0.000 1.081 84 H CA 2.020 58.071 56.048 0.005 0.000 1.345 84 H CB -0.028 29.739 29.762 0.007 0.000 1.393 84 H HN 0.357 nan 8.280 nan 0.000 0.520 85 R N 0.251 120.710 120.500 -0.068 0.000 2.075 85 R HA -0.121 4.219 4.340 -0.000 0.000 0.230 85 R C 2.386 178.639 176.300 -0.079 0.000 1.140 85 R CA 2.283 58.310 56.100 -0.122 0.000 0.928 85 R CB -0.576 29.724 30.300 0.001 0.000 0.834 85 R HN 0.355 nan 8.270 nan 0.000 0.429 86 V N -0.490 119.438 119.914 0.023 0.000 2.568 86 V HA -0.159 3.961 4.120 -0.000 0.000 0.253 86 V C 2.143 178.245 176.094 0.013 0.000 1.072 86 V CA 1.591 63.937 62.300 0.077 0.000 1.084 86 V CB -0.729 31.222 31.823 0.213 0.000 0.676 86 V HN 0.304 nan 8.190 nan 0.000 0.469 87 L N 1.070 122.239 121.223 -0.089 0.000 2.456 87 L HA 0.071 4.411 4.340 -0.000 0.000 0.224 87 L C 2.376 179.099 176.870 -0.245 0.000 1.148 87 L CA 1.130 55.867 54.840 -0.172 0.000 0.825 87 L CB -0.672 41.309 42.059 -0.130 0.000 0.937 87 L HN 0.565 nan 8.230 nan 0.000 0.450 88 G N -1.530 107.157 108.800 -0.189 0.000 3.088 88 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.217 88 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.217 88 G C 1.576 176.446 174.900 -0.049 0.000 1.159 88 G CA 0.551 45.548 45.100 -0.172 0.000 0.760 88 G HN 0.428 nan 8.290 nan 0.000 0.550 89 S N 0.141 115.873 115.700 0.055 0.000 2.461 89 S HA -0.060 4.410 4.470 -0.000 0.000 0.246 89 S C 0.818 175.723 174.600 0.508 0.000 1.007 89 S CA 0.868 59.244 58.200 0.295 0.000 0.976 89 S CB -0.551 62.910 63.200 0.435 0.000 0.763 89 S HN 0.770 nan 8.310 nan 0.000 0.508 90 W N -0.628 120.789 121.300 0.196 0.000 3.275 90 W HA 0.572 5.232 4.660 -0.000 0.000 0.306 90 W C -1.135 175.395 176.519 0.017 0.000 1.259 90 W CA -0.419 56.977 57.345 0.085 0.000 1.194 90 W CB 0.352 29.847 29.460 0.058 0.000 1.375 90 W HN 0.135 nan 8.180 nan 0.000 0.564 91 T N -2.547 112.135 114.554 0.214 0.000 2.838 91 T HA 0.529 4.879 4.350 -0.000 0.000 0.292 91 T C 0.929 175.734 174.700 0.176 0.000 1.113 91 T CA 0.043 62.172 62.100 0.049 0.000 1.008 91 T CB 1.600 70.459 68.868 -0.015 0.000 1.259 91 T HN 0.800 nan 8.240 nan 0.000 0.520 92 G N 0.335 109.188 108.800 0.089 0.000 2.440 92 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 92 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 92 G C 0.993 175.893 174.900 -0.001 0.000 1.154 92 G CA 1.026 46.169 45.100 0.070 0.000 0.767 92 G HN 0.825 nan 8.290 nan 0.000 0.552 93 D N 0.894 121.291 120.400 -0.006 0.000 2.084 93 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 93 D C 3.012 179.304 176.300 -0.013 0.000 0.990 93 D CA 1.839 55.828 54.000 -0.019 0.000 0.826 93 D CB -0.567 40.221 40.800 -0.020 0.000 0.971 93 D HN 0.466 nan 8.370 nan 0.000 0.453 94 S N 0.703 116.400 115.700 -0.004 0.000 2.383 94 S HA -0.141 4.329 4.470 -0.000 0.000 0.229 94 S C 2.299 176.804 174.600 -0.158 0.000 1.030 94 S CA 1.219 59.406 58.200 -0.022 0.000 1.002 94 S CB -0.746 62.459 63.200 0.008 0.000 0.829 94 S HN 0.087 nan 8.310 nan 0.000 0.467 95 V N 2.928 122.700 119.914 -0.237 0.000 2.283 95 V HA -0.129 3.991 4.120 -0.000 0.000 0.243 95 V C 2.772 178.623 176.094 -0.405 0.000 1.039 95 V CA 1.901 63.904 62.300 -0.495 0.000 1.016 95 V CB -0.984 30.374 31.823 -0.774 0.000 0.650 95 V HN 0.515 nan 8.190 nan 0.000 0.449 96 N N -0.580 117.969 118.700 -0.253 0.000 2.084 96 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 96 N C 1.868 177.275 175.510 -0.172 0.000 1.030 96 N CA 1.890 54.818 53.050 -0.205 0.000 0.849 96 N CB -0.418 38.002 38.487 -0.111 0.000 1.012 96 N HN 0.570 nan 8.380 nan 0.000 0.423 97 Y N 1.984 122.141 120.300 -0.239 0.000 2.049 97 Y HA -0.149 4.401 4.550 -0.000 0.000 0.277 97 Y C 2.359 178.084 175.900 -0.291 0.000 1.143 97 Y CA 1.549 59.515 58.100 -0.224 0.000 1.115 97 Y CB -1.058 37.302 38.460 -0.167 0.000 0.975 97 Y HN 0.068 nan 8.280 nan 0.000 0.487 98 A N 0.517 123.030 122.820 -0.512 0.000 2.042 98 A HA -0.176 4.144 4.320 -0.000 0.000 0.222 98 A C 2.440 179.659 177.584 -0.608 0.000 1.167 98 A CA 2.291 53.971 52.037 -0.596 0.000 0.649 98 A CB -1.452 17.281 19.000 -0.445 0.000 0.809 98 A HN 0.660 nan 8.150 nan 0.000 0.457 99 A N 0.143 122.492 122.820 -0.784 0.000 1.929 99 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 99 A C 2.455 179.732 177.584 -0.512 0.000 1.176 99 A CA 1.862 53.297 52.037 -1.003 0.000 0.628 99 A CB -0.949 17.455 19.000 -0.994 0.000 0.816 99 A HN 0.975 nan 8.150 nan 0.000 0.444 100 S N 0.314 115.772 115.700 -0.403 0.000 2.374 100 S HA -0.210 4.260 4.470 -0.000 0.000 0.227 100 S C 1.678 176.054 174.600 -0.372 0.000 1.037 100 S CA 1.199 59.234 58.200 -0.275 0.000 1.024 100 S CB -0.545 62.574 63.200 -0.135 0.000 0.861 100 S HN 0.488 nan 8.310 nan 0.000 0.456 101 R N 0.602 120.711 120.500 -0.652 0.000 2.369 101 R HA 0.153 4.493 4.340 -0.000 0.000 0.200 101 R C 0.127 175.749 176.300 -1.130 0.000 1.046 101 R CA 0.495 56.068 56.100 -0.879 0.000 1.057 101 R CB -0.819 28.813 30.300 -1.114 0.000 0.888 101 R HN 0.701 nan 8.270 nan 0.000 0.474 102 F N -2.004 117.863 119.950 -0.140 0.000 2.975 102 F HA 0.018 4.545 4.527 -0.000 0.000 0.366 102 F C 1.613 177.378 175.800 -0.058 0.000 1.071 102 F CA -0.547 57.416 58.000 -0.062 0.000 1.102 102 F CB -0.548 38.452 39.000 0.000 0.000 1.176 102 F HN -0.206 nan 8.300 nan 0.000 0.545 103 L N 0.997 122.216 121.223 -0.006 0.000 2.077 103 L HA -0.109 4.230 4.340 -0.000 0.000 0.231 103 L C 1.969 178.862 176.870 0.038 0.000 1.100 103 L CA 2.326 57.162 54.840 -0.007 0.000 0.819 103 L CB -1.766 40.259 42.059 -0.056 0.000 0.913 103 L HN 0.410 nan 8.230 nan 0.000 0.446 104 G N -2.050 106.767 108.800 0.027 0.000 2.176 104 G HA2 0.040 4.000 3.960 -0.000 0.000 0.253 104 G HA3 0.040 4.000 3.960 -0.000 0.000 0.253 104 G C 1.185 176.097 174.900 0.021 0.000 0.979 104 G CA 1.471 46.593 45.100 0.037 0.000 0.641 104 G HN 1.862 nan 8.290 nan 0.000 0.530 105 A N -1.889 120.937 122.820 0.009 0.000 4.395 105 A HA -0.314 4.005 4.320 -0.000 0.000 0.264 105 A C 0.676 178.267 177.584 0.013 0.000 0.822 105 A CA 2.673 54.713 52.037 0.005 0.000 1.118 105 A CB -1.682 17.320 19.000 0.003 0.000 1.060 105 A HN 1.946 nan 8.150 nan 0.000 0.780 106 N N -1.066 117.647 118.700 0.022 0.000 2.335 106 N HA 0.539 5.278 4.740 -0.000 0.000 0.304 106 N C -0.592 174.939 175.510 0.034 0.000 1.135 106 N CA -0.121 52.944 53.050 0.025 0.000 0.817 106 N CB 1.289 39.791 38.487 0.026 0.000 1.294 106 N HN 0.506 nan 8.380 nan 0.000 0.497 107 Q N 0.990 120.811 119.800 0.035 0.000 2.311 107 Q HA 0.411 4.750 4.340 -0.000 0.000 0.272 107 Q C -0.819 175.213 176.000 0.053 0.000 1.012 107 Q CA -0.316 55.514 55.803 0.044 0.000 0.891 107 Q CB 0.438 29.200 28.738 0.040 0.000 1.201 107 Q HN 0.422 nan 8.270 nan 0.000 0.391 108 V N 0.744 120.701 119.914 0.071 0.000 3.040 108 V HA 0.849 4.969 4.120 -0.000 0.000 0.312 108 V C 0.125 176.275 176.094 0.093 0.000 1.115 108 V CA -0.662 61.687 62.300 0.081 0.000 0.998 108 V CB 1.709 33.594 31.823 0.103 0.000 1.042 108 V HN 0.832 nan 8.190 nan 0.000 0.433 109 G N 1.196 110.044 108.800 0.079 0.000 2.394 109 G HA2 0.439 4.399 3.960 -0.000 0.000 0.298 109 G HA3 0.439 4.399 3.960 -0.000 0.000 0.298 109 G C 0.019 174.977 174.900 0.097 0.000 1.087 109 G CA -0.092 45.053 45.100 0.076 0.000 1.035 109 G HN 0.989 nan 8.290 nan 0.000 0.420 110 C N 1.233 120.613 119.300 0.134 0.000 2.403 110 C HA 0.891 5.351 4.460 -0.000 0.000 0.361 110 C C 0.737 175.784 174.990 0.095 0.000 1.274 110 C CA -0.147 58.974 59.018 0.171 0.000 2.433 110 C CB 1.234 29.152 27.740 0.298 0.000 2.323 110 C HN 0.768 nan 8.230 nan 0.000 0.614 111 T N 0.052 114.639 114.554 0.055 0.000 2.886 111 T HA 0.441 4.791 4.350 -0.000 0.000 0.330 111 T C -1.914 172.642 174.700 -0.241 0.000 1.488 111 T CA -0.348 61.716 62.100 -0.059 0.000 1.054 111 T CB 1.173 69.984 68.868 -0.094 0.000 1.348 111 T HN 0.596 nan 8.240 nan 0.000 0.489 112 Y N 0.862 120.835 120.300 -0.545 0.000 2.433 112 Y HA 0.679 5.229 4.550 -0.000 0.000 0.337 112 Y C -1.129 174.476 175.900 -0.491 0.000 1.026 112 Y CA -0.406 57.140 58.100 -0.923 0.000 1.037 112 Y CB 1.877 39.452 38.460 -1.474 0.000 1.245 112 Y HN 0.665 nan 8.280 nan 0.000 0.443 113 S N 6.581 121.630 115.700 -1.085 0.000 2.549 113 S HA 0.733 5.203 4.470 -0.000 0.000 0.280 113 S C -1.710 172.419 174.600 -0.785 0.000 1.109 113 S CA -0.724 57.069 58.200 -0.679 0.000 0.905 113 S CB 1.764 64.746 63.200 -0.363 0.000 1.081 113 S HN 0.712 nan 8.310 nan 0.000 0.477 114 I N 1.880 122.189 120.570 -0.435 0.000 2.752 114 I HA 0.595 4.765 4.170 -0.000 0.000 0.295 114 I C -1.472 174.610 176.117 -0.059 0.000 1.219 114 I CA -0.609 60.553 61.300 -0.228 0.000 1.030 114 I CB 1.679 39.569 38.000 -0.183 0.000 1.259 114 I HN 0.609 nan 8.210 nan 0.000 0.423 115 R N 6.377 126.913 120.500 0.059 0.000 2.532 115 R HA 0.546 4.886 4.340 -0.000 0.000 0.297 115 R C -2.433 174.033 176.300 0.277 0.000 0.984 115 R CA -0.486 55.685 56.100 0.118 0.000 0.884 115 R CB 1.868 32.224 30.300 0.092 0.000 1.182 115 R HN 0.589 nan 8.270 nan 0.000 0.442 116 F N 3.745 123.723 119.950 0.046 0.000 2.588 116 F HA 0.380 4.907 4.527 -0.000 0.000 0.318 116 F C -0.285 175.565 175.800 0.083 0.000 1.155 116 F CA -0.694 57.357 58.000 0.085 0.000 0.967 116 F CB 1.179 40.195 39.000 0.026 0.000 1.236 116 F HN 0.737 nan 8.300 nan 0.000 0.455 117 R N 4.154 124.399 120.500 -0.425 0.000 3.336 117 R HA -0.170 4.170 4.340 -0.000 0.000 0.260 117 R C 1.009 177.235 176.300 -0.123 0.000 1.032 117 R CA 0.996 56.879 56.100 -0.362 0.000 0.693 117 R CB -1.626 28.352 30.300 -0.536 0.000 1.134 117 R HN 1.637 nan 8.270 nan 0.000 0.433 118 G N -1.676 107.103 108.800 -0.036 0.000 2.212 118 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.266 118 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.266 118 G C 0.179 175.086 174.900 0.010 0.000 0.978 118 G CA 0.234 45.333 45.100 -0.001 0.000 0.632 118 G HN 0.329 nan 8.290 nan 0.000 0.537 119 V N 1.094 121.018 119.914 0.017 0.000 2.435 119 V HA 0.742 4.862 4.120 -0.000 0.000 0.290 119 V C 0.393 176.510 176.094 0.038 0.000 1.030 119 V CA 0.067 62.383 62.300 0.026 0.000 0.881 119 V CB 1.723 33.563 31.823 0.029 0.000 0.983 119 V HN 0.766 nan 8.190 nan 0.000 0.445 120 S N 4.609 120.320 115.700 0.017 0.000 2.482 120 S HA 0.791 5.261 4.470 -0.000 0.000 0.303 120 S C -1.014 173.576 174.600 -0.016 0.000 1.091 120 S CA -0.495 57.705 58.200 -0.001 0.000 1.057 120 S CB 1.728 64.920 63.200 -0.012 0.000 1.031 120 S HN 0.467 nan 8.310 nan 0.000 0.485 121 V N 4.096 123.988 119.914 -0.037 0.000 2.487 121 V HA 0.575 4.695 4.120 -0.000 0.000 0.298 121 V C -0.314 175.731 176.094 -0.081 0.000 1.028 121 V CA -0.556 61.724 62.300 -0.033 0.000 0.860 121 V CB 1.868 33.691 31.823 0.001 0.000 0.991 121 V HN 0.997 nan 8.190 nan 0.000 0.427 122 T N 6.056 120.572 114.554 -0.064 0.000 2.840 122 T HA 0.566 4.916 4.350 -0.000 0.000 0.287 122 T C -0.529 174.145 174.700 -0.044 0.000 0.991 122 T CA -0.312 61.732 62.100 -0.094 0.000 0.964 122 T CB 1.055 69.868 68.868 -0.091 0.000 0.954 122 T HN 0.309 nan 8.240 nan 0.000 0.438 123 I N 3.342 123.891 120.570 -0.035 0.000 2.312 123 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 123 I C 0.314 176.429 176.117 -0.003 0.000 1.008 123 I CA -0.453 60.851 61.300 0.007 0.000 1.226 123 I CB 0.834 38.859 38.000 0.041 0.000 1.371 123 I HN 0.512 nan 8.210 nan 0.000 0.468 124 S N 4.324 120.032 115.700 0.014 0.000 2.454 124 S HA 0.906 5.376 4.470 -0.000 0.000 0.306 124 S C 0.251 174.882 174.600 0.053 0.000 1.100 124 S CA -0.647 57.567 58.200 0.023 0.000 1.087 124 S CB 2.259 65.464 63.200 0.009 0.000 1.019 124 S HN 0.921 nan 8.310 nan 0.000 0.480 125 G N 0.764 109.608 108.800 0.074 0.000 2.632 125 G HA2 0.594 4.554 3.960 -0.000 0.000 0.292 125 G HA3 0.594 4.554 3.960 -0.000 0.000 0.292 125 G C -0.518 174.439 174.900 0.096 0.000 1.465 125 G CA -0.591 44.562 45.100 0.088 0.000 0.824 125 G HN 0.841 nan 8.290 nan 0.000 0.509 126 G N -0.212 108.639 108.800 0.085 0.000 2.467 126 G HA2 0.436 4.396 3.960 -0.000 0.000 0.257 126 G HA3 0.436 4.396 3.960 -0.000 0.000 0.257 126 G C 1.264 176.220 174.900 0.094 0.000 1.227 126 G CA 0.701 45.850 45.100 0.082 0.000 0.835 126 G HN 1.196 nan 8.290 nan 0.000 0.556 127 S N 1.535 117.293 115.700 0.097 0.000 2.409 127 S HA -0.332 4.138 4.470 -0.000 0.000 0.237 127 S C 2.786 177.422 174.600 0.061 0.000 1.060 127 S CA 1.948 60.204 58.200 0.093 0.000 1.052 127 S CB -0.643 62.603 63.200 0.077 0.000 0.871 127 S HN 0.956 nan 8.310 nan 0.000 0.465 128 R N 1.460 121.991 120.500 0.052 0.000 2.105 128 R HA -0.086 4.254 4.340 -0.000 0.000 0.239 128 R C 2.417 178.739 176.300 0.035 0.000 1.135 128 R CA 2.050 58.171 56.100 0.035 0.000 0.967 128 R CB -2.157 28.165 30.300 0.037 0.000 0.861 128 R HN 0.785 nan 8.270 nan 0.000 0.442 129 T N -1.846 112.749 114.554 0.069 0.000 3.169 129 T HA 0.127 4.477 4.350 -0.000 0.000 0.250 129 T C 1.745 176.497 174.700 0.086 0.000 1.111 129 T CA 0.579 62.736 62.100 0.095 0.000 1.010 129 T CB 0.009 68.966 68.868 0.149 0.000 0.984 129 T HN 0.237 nan 8.240 nan 0.000 0.537 130 L N 1.150 122.416 121.223 0.071 0.000 2.197 130 L HA -0.107 4.233 4.340 -0.000 0.000 0.215 130 L C 2.477 179.379 176.870 0.054 0.000 1.095 130 L CA 1.869 56.763 54.840 0.091 0.000 0.764 130 L CB -0.775 41.321 42.059 0.060 0.000 0.897 130 L HN 0.306 nan 8.230 nan 0.000 0.436 131 Q N -1.469 118.306 119.800 -0.042 0.000 2.172 131 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 131 Q C 2.103 178.079 176.000 -0.039 0.000 0.964 131 Q CA 1.663 57.411 55.803 -0.091 0.000 0.855 131 Q CB -0.197 28.413 28.738 -0.212 0.000 0.918 131 Q HN 0.644 nan 8.270 nan 0.000 0.444 132 H N -0.444 118.672 119.070 0.076 0.000 2.403 132 H HA 0.045 4.601 4.556 -0.000 0.000 0.298 132 H C 1.957 177.348 175.328 0.105 0.000 1.059 132 H CA 1.156 57.250 56.048 0.077 0.000 1.363 132 H CB -0.094 29.704 29.762 0.060 0.000 1.410 132 H HN 0.235 nan 8.280 nan 0.000 0.528 133 L N -0.123 121.245 121.223 0.242 0.000 2.043 133 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 133 L C 2.703 179.732 176.870 0.263 0.000 1.075 133 L CA 1.290 56.266 54.840 0.227 0.000 0.752 133 L CB -0.721 41.496 42.059 0.263 0.000 0.891 133 L HN 0.290 nan 8.230 nan 0.000 0.432 134 C N -0.346 119.132 119.300 0.296 0.000 2.422 134 C HA -0.140 4.319 4.460 -0.000 0.000 0.279 134 C C 2.656 177.834 174.990 0.314 0.000 1.305 134 C CA 0.571 59.815 59.018 0.376 0.000 1.757 134 C CB -0.719 27.195 27.740 0.290 0.000 1.962 134 C HN 0.504 nan 8.230 nan 0.000 0.499 135 E N -0.054 120.276 120.200 0.217 0.000 2.028 135 E HA -0.148 4.201 4.350 -0.000 0.000 0.191 135 E C 2.357 179.041 176.600 0.139 0.000 0.988 135 E CA 1.121 57.619 56.400 0.163 0.000 0.799 135 E CB -0.089 29.712 29.700 0.168 0.000 0.755 135 E HN 0.417 nan 8.360 nan 0.000 0.447 136 M N 0.128 119.812 119.600 0.140 0.000 2.086 136 M HA -0.102 4.378 4.480 -0.000 0.000 0.261 136 M C 2.416 178.780 176.300 0.108 0.000 1.067 136 M CA 1.380 56.742 55.300 0.102 0.000 1.116 136 M CB -1.051 31.604 32.600 0.090 0.000 1.348 136 M HN 0.156 nan 8.290 nan 0.000 0.407 137 A N 0.049 122.941 122.820 0.120 0.000 1.908 137 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 137 A C 2.194 179.873 177.584 0.158 0.000 1.181 137 A CA 1.683 53.755 52.037 0.058 0.000 0.627 137 A CB -0.892 17.923 19.000 -0.309 0.000 0.818 137 A HN 0.406 nan 8.150 nan 0.000 0.445 138 I N -0.369 120.330 120.570 0.216 0.000 2.315 138 I HA -0.150 4.019 4.170 -0.000 0.000 0.248 138 I C 2.403 178.524 176.117 0.008 0.000 1.117 138 I CA 1.232 62.556 61.300 0.041 0.000 1.404 138 I CB -0.373 37.561 38.000 -0.110 0.000 1.071 138 I HN 0.253 nan 8.210 nan 0.000 0.419 139 R N -0.465 120.057 120.500 0.036 0.000 2.075 139 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 139 R C 2.352 178.667 176.300 0.024 0.000 1.126 139 R CA 1.614 57.726 56.100 0.020 0.000 0.963 139 R CB -0.554 29.763 30.300 0.029 0.000 0.858 139 R HN 0.306 nan 8.270 nan 0.000 0.435 140 S N 1.063 116.796 115.700 0.054 0.000 2.370 140 S HA -0.184 4.286 4.470 -0.000 0.000 0.226 140 S C 1.794 176.418 174.600 0.039 0.000 1.033 140 S CA 1.328 59.563 58.200 0.058 0.000 1.011 140 S CB -0.123 63.136 63.200 0.097 0.000 0.852 140 S HN 0.308 nan 8.310 nan 0.000 0.457 141 K N 1.140 121.577 120.400 0.062 0.000 2.002 141 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 141 K C 2.370 178.891 176.600 -0.132 0.000 1.048 141 K CA 1.440 57.716 56.287 -0.019 0.000 0.930 141 K CB -0.219 32.313 32.500 0.052 0.000 0.714 141 K HN 0.335 nan 8.250 nan 0.000 0.438 142 Q N 0.378 120.120 119.800 -0.097 0.000 2.014 142 Q HA -0.239 4.101 4.340 -0.000 0.000 0.207 142 Q C 2.068 178.023 176.000 -0.074 0.000 0.993 142 Q CA 2.341 58.084 55.803 -0.100 0.000 0.850 142 Q CB -0.143 28.559 28.738 -0.060 0.000 0.916 142 Q HN 0.464 nan 8.270 nan 0.000 0.417 143 E N 0.453 120.632 120.200 -0.035 0.000 2.023 143 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 143 E C 2.054 178.657 176.600 0.004 0.000 1.003 143 E CA 1.143 57.539 56.400 -0.006 0.000 0.809 143 E CB -0.307 29.398 29.700 0.008 0.000 0.755 143 E HN 0.164 nan 8.360 nan 0.000 0.449 144 L N 1.268 122.486 121.223 -0.008 0.000 2.043 144 L HA -0.184 4.155 4.340 -0.000 0.000 0.212 144 L C 2.036 178.944 176.870 0.063 0.000 1.075 144 L CA 1.650 56.507 54.840 0.028 0.000 0.752 144 L CB -0.300 41.760 42.059 0.001 0.000 0.891 144 L HN 0.134 nan 8.230 nan 0.000 0.432 145 L N -1.156 119.991 121.223 -0.127 0.000 2.552 145 L HA -0.080 4.260 4.340 -0.000 0.000 0.227 145 L C 1.616 178.532 176.870 0.077 0.000 1.146 145 L CA 0.462 55.149 54.840 -0.255 0.000 0.858 145 L CB -0.371 41.238 42.059 -0.750 0.000 0.969 145 L HN 0.442 nan 8.230 nan 0.000 0.451 146 Q N -0.193 119.660 119.800 0.088 0.000 2.188 146 Q HA 0.260 4.600 4.340 -0.000 0.000 0.212 146 Q C 0.018 176.100 176.000 0.135 0.000 0.846 146 Q CA -0.230 55.649 55.803 0.127 0.000 0.989 146 Q CB 0.842 29.621 28.738 0.069 0.000 1.114 146 Q HN 0.431 nan 8.270 nan 0.000 0.488 147 L N 0.898 122.222 121.223 0.168 0.000 2.380 147 L HA 0.206 4.546 4.340 -0.000 0.000 0.273 147 L C 0.253 177.204 176.870 0.134 0.000 1.138 147 L CA 0.322 55.239 54.840 0.128 0.000 0.832 147 L CB 1.148 43.278 42.059 0.118 0.000 1.124 147 L HN -0.095 nan 8.230 nan 0.000 0.454 148 T N 3.419 118.024 114.554 0.085 0.000 2.881 148 T HA 0.554 4.904 4.350 -0.000 0.000 0.290 148 T C -1.912 172.812 174.700 0.040 0.000 1.000 148 T CA -1.167 60.975 62.100 0.070 0.000 0.978 148 T CB 1.286 70.192 68.868 0.064 0.000 0.997 148 T HN 0.443 nan 8.240 nan 0.000 0.443 149 P HA 0.000 nan 4.420 nan 0.000 0.216 149 P CA 0.000 63.107 63.100 0.012 0.000 0.800 149 P CB 0.000 31.702 31.700 0.003 0.000 0.726