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 1x9f_1_I DATA FIRST_RESID 5 DATA SEQUENCE DCcSYEDRRE IRHIWDDVWS SSFTDRRVAI VRAVFDDLFK HYPTSKALFE DATA SEQUENCE RVKIDEPESG EFKSHLVRVA NGLKLLINLL DDTLVLQSHL GHLADQHIQR DATA SEQUENCE KGVTKEYFRG IGEAFARVLP QVLSCFNVDA WNRcFHRLVA RIAKDLP 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.274 176.300 -0.043 0.000 2.045 5 D CA 0.000 53.970 54.000 -0.049 0.000 0.868 5 D CB 0.000 40.773 40.800 -0.044 0.000 0.688 6 C N 0.705 119.984 119.300 -0.035 0.000 2.364 6 C HA 0.632 5.092 4.460 0.000 0.000 0.356 6 C C 1.198 176.163 174.990 -0.041 0.000 1.201 6 C CA -0.911 58.087 59.018 -0.034 0.000 2.227 6 C CB 1.058 28.784 27.740 -0.022 0.000 2.387 6 C HN 0.642 nan 8.230 nan 0.000 0.546 7 c N 4.269 122.840 118.600 -0.049 0.000 2.345 7 c HA 0.424 4.994 4.570 0.000 0.000 0.349 7 c C 1.206 175.276 174.090 -0.033 0.000 1.130 7 c CA -0.122 56.171 56.329 -0.059 0.000 1.574 7 c CB -2.270 40.186 42.510 -0.089 0.000 2.108 7 c HN 1.060 nan 8.230 nan 0.000 0.516 8 S N 4.435 120.126 115.700 -0.016 0.000 2.596 8 S HA 0.082 4.552 4.470 0.000 0.000 0.260 8 S C 0.755 175.380 174.600 0.041 0.000 1.336 8 S CA -0.107 58.109 58.200 0.026 0.000 0.993 8 S CB 0.215 63.434 63.200 0.032 0.000 0.923 8 S HN 0.822 nan 8.310 nan 0.000 0.567 9 Y N 1.291 121.577 120.300 -0.024 0.000 2.224 9 Y HA -0.061 4.489 4.550 0.000 0.000 0.289 9 Y C 2.225 178.119 175.900 -0.010 0.000 1.146 9 Y CA 2.238 60.326 58.100 -0.018 0.000 1.182 9 Y CB -0.407 38.044 38.460 -0.016 0.000 0.983 9 Y HN 0.831 nan 8.280 nan 0.000 0.524 10 E N 0.044 120.312 120.200 0.114 0.000 2.106 10 E HA -0.184 4.166 4.350 0.000 0.000 0.192 10 E C 1.772 178.364 176.600 -0.014 0.000 0.984 10 E CA 1.511 57.942 56.400 0.051 0.000 0.806 10 E CB -0.218 29.519 29.700 0.061 0.000 0.750 10 E HN 0.482 nan 8.360 nan 0.000 0.458 11 D N 0.318 120.704 120.400 -0.023 0.000 2.097 11 D HA -0.113 4.527 4.640 0.000 0.000 0.195 11 D C 1.912 178.176 176.300 -0.059 0.000 0.989 11 D CA 0.909 54.890 54.000 -0.032 0.000 0.827 11 D CB -0.229 40.547 40.800 -0.041 0.000 0.966 11 D HN 0.096 nan 8.370 nan 0.000 0.456 12 R N 0.356 120.779 120.500 -0.129 0.000 2.091 12 R HA -0.091 4.249 4.340 0.000 0.000 0.238 12 R C 2.397 178.600 176.300 -0.162 0.000 1.136 12 R CA 1.099 57.092 56.100 -0.179 0.000 0.959 12 R CB -0.148 29.986 30.300 -0.278 0.000 0.856 12 R HN 0.114 nan 8.270 nan 0.000 0.437 13 R N 0.854 121.233 120.500 -0.202 0.000 2.090 13 R HA -0.104 4.236 4.340 0.000 0.000 0.228 13 R C 1.962 178.274 176.300 0.020 0.000 1.110 13 R CA 1.169 57.199 56.100 -0.116 0.000 0.973 13 R CB 0.054 30.281 30.300 -0.121 0.000 0.869 13 R HN 0.148 nan 8.270 nan 0.000 0.440 14 E N 0.595 120.816 120.200 0.036 0.000 2.058 14 E HA -0.216 4.134 4.350 0.000 0.000 0.194 14 E C 2.008 178.732 176.600 0.207 0.000 0.997 14 E CA 1.511 57.981 56.400 0.117 0.000 0.801 14 E CB -0.127 29.619 29.700 0.077 0.000 0.746 14 E HN 0.430 nan 8.360 nan 0.000 0.450 15 I N 0.600 121.270 120.570 0.166 0.000 2.226 15 I HA -0.271 3.899 4.170 0.000 0.000 0.245 15 I C 2.627 178.915 176.117 0.284 0.000 1.100 15 I CA 0.894 62.357 61.300 0.271 0.000 1.374 15 I CB -0.164 37.940 38.000 0.172 0.000 1.057 15 I HN 0.012 nan 8.210 nan 0.000 0.413 16 R N -0.245 120.356 120.500 0.168 0.000 2.096 16 R HA -0.291 4.049 4.340 0.000 0.000 0.240 16 R C 2.376 178.824 176.300 0.247 0.000 1.139 16 R CA 2.321 58.528 56.100 0.179 0.000 0.952 16 R CB -0.878 29.473 30.300 0.086 0.000 0.854 16 R HN 0.493 nan 8.270 nan 0.000 0.436 17 H N 0.856 120.019 119.070 0.156 0.000 2.293 17 H HA -0.091 4.465 4.556 0.000 0.000 0.300 17 H C 1.943 177.387 175.328 0.192 0.000 1.082 17 H CA 1.811 57.947 56.048 0.146 0.000 1.308 17 H CB -0.110 29.716 29.762 0.106 0.000 1.375 17 H HN 0.002 nan 8.280 nan 0.000 0.495 18 I N 0.332 120.917 120.570 0.025 0.000 2.113 18 I HA -0.355 3.815 4.170 0.000 0.000 0.242 18 I C 2.488 178.675 176.117 0.116 0.000 1.064 18 I CA 1.491 62.839 61.300 0.080 0.000 1.320 18 I CB -1.616 36.655 38.000 0.451 0.000 1.028 18 I HN 0.604 nan 8.210 nan 0.000 0.406 19 W N 1.947 123.284 121.300 0.063 0.000 2.350 19 W HA -0.237 4.423 4.660 0.000 0.000 0.289 19 W C 1.959 178.530 176.519 0.086 0.000 1.215 19 W CA 1.313 58.712 57.345 0.089 0.000 1.236 19 W CB -0.117 29.406 29.460 0.106 0.000 1.130 19 W HN 0.258 nan 8.180 nan 0.000 0.541 20 D N 0.310 120.767 120.400 0.096 0.000 2.221 20 D HA -0.181 4.459 4.640 0.000 0.000 0.204 20 D C 1.255 177.512 176.300 -0.072 0.000 0.982 20 D CA 1.675 55.693 54.000 0.029 0.000 0.857 20 D CB -0.511 40.319 40.800 0.050 0.000 0.934 20 D HN 0.231 nan 8.370 nan 0.000 0.475 21 D N -0.781 119.532 120.400 -0.145 0.000 2.216 21 D HA -0.072 4.568 4.640 0.000 0.000 0.208 21 D C 2.296 178.457 176.300 -0.232 0.000 0.960 21 D CA 0.551 54.451 54.000 -0.166 0.000 0.861 21 D CB 0.153 40.851 40.800 -0.170 0.000 0.985 21 D HN 0.195 nan 8.370 nan 0.000 0.493 22 V N -1.857 117.847 119.914 -0.350 0.000 2.379 22 V HA -0.037 4.083 4.120 0.000 0.000 0.245 22 V C 0.848 176.680 176.094 -0.436 0.000 1.044 22 V CA 0.663 62.694 62.300 -0.449 0.000 1.036 22 V CB -0.487 30.951 31.823 -0.642 0.000 0.664 22 V HN 0.215 nan 8.190 nan 0.000 0.453 23 W N 2.135 122.993 121.300 -0.737 0.000 1.738 23 W HA 0.559 5.219 4.660 0.000 0.000 0.399 23 W C 0.878 177.243 176.519 -0.256 0.000 0.744 23 W CA 0.108 57.138 57.345 -0.526 0.000 1.695 23 W CB 0.798 29.864 29.460 -0.657 0.000 1.820 23 W HN 0.421 nan 8.180 nan 0.000 0.262 24 S N 2.366 117.926 115.700 -0.233 0.000 3.145 24 S HA 0.106 4.576 4.470 0.000 0.000 0.174 24 S C 0.917 175.427 174.600 -0.151 0.000 0.981 24 S CA 0.571 58.695 58.200 -0.127 0.000 1.620 24 S CB -0.565 62.565 63.200 -0.115 0.000 0.569 24 S HN 0.407 nan 8.310 nan 0.000 0.523 25 S N 1.553 117.195 115.700 -0.098 0.000 2.605 25 S HA -0.074 4.396 4.470 0.000 0.000 0.309 25 S C 0.492 175.063 174.600 -0.050 0.000 1.257 25 S CA 0.409 58.614 58.200 0.009 0.000 1.033 25 S CB -0.162 63.095 63.200 0.096 0.000 0.742 25 S HN 0.920 nan 8.310 nan 0.000 0.487 26 S N 1.473 117.181 115.700 0.014 0.000 2.768 26 S HA 0.381 4.851 4.470 0.000 0.000 0.246 26 S C -0.458 173.953 174.600 -0.315 0.000 1.006 26 S CA -0.724 57.401 58.200 -0.124 0.000 1.075 26 S CB -0.978 62.148 63.200 -0.123 0.000 0.786 26 S HN 0.554 nan 8.310 nan 0.000 0.468 27 F N 0.857 120.729 119.950 -0.131 0.000 2.556 27 F HA 0.441 4.968 4.527 0.000 0.000 0.327 27 F C 1.615 177.312 175.800 -0.173 0.000 1.059 27 F CA -1.062 56.868 58.000 -0.118 0.000 0.953 27 F CB 1.494 40.433 39.000 -0.101 0.000 1.227 27 F HN 0.031 nan 8.300 nan 0.000 0.478 28 T N -2.635 111.945 114.554 0.043 0.000 3.067 28 T HA -0.016 4.334 4.350 0.000 0.000 0.257 28 T C 0.996 175.650 174.700 -0.078 0.000 1.105 28 T CA 0.738 62.799 62.100 -0.065 0.000 1.104 28 T CB -0.328 68.516 68.868 -0.041 0.000 0.925 28 T HN 0.465 nan 8.240 nan 0.000 0.498 29 D N 1.730 122.112 120.400 -0.030 0.000 2.154 29 D HA -0.165 4.475 4.640 0.000 0.000 0.190 29 D C 2.177 178.416 176.300 -0.101 0.000 1.003 29 D CA 1.313 55.278 54.000 -0.058 0.000 0.849 29 D CB -0.126 40.636 40.800 -0.062 0.000 0.942 29 D HN 0.307 nan 8.370 nan 0.000 0.446 30 R N 0.401 120.816 120.500 -0.142 0.000 2.066 30 R HA -0.074 4.266 4.340 0.000 0.000 0.232 30 R C 2.331 178.507 176.300 -0.206 0.000 1.131 30 R CA 1.311 57.304 56.100 -0.178 0.000 0.955 30 R CB 0.030 30.202 30.300 -0.212 0.000 0.851 30 R HN 0.231 nan 8.270 nan 0.000 0.432 31 R N -0.170 120.159 120.500 -0.284 0.000 2.148 31 R HA -0.010 4.330 4.340 0.000 0.000 0.223 31 R C 1.802 178.025 176.300 -0.128 0.000 1.088 31 R CA 1.209 57.142 56.100 -0.278 0.000 0.985 31 R CB -0.443 29.510 30.300 -0.578 0.000 0.880 31 R HN 0.060 nan 8.270 nan 0.000 0.451 32 V N 1.992 121.840 119.914 -0.111 0.000 2.255 32 V HA -0.254 3.866 4.120 0.000 0.000 0.247 32 V C 2.751 178.815 176.094 -0.051 0.000 1.051 32 V CA 2.178 64.439 62.300 -0.064 0.000 1.018 32 V CB -0.793 31.002 31.823 -0.047 0.000 0.641 32 V HN 0.592 nan 8.190 nan 0.000 0.445 33 A N -0.475 122.305 122.820 -0.066 0.000 1.930 33 A HA -0.134 4.186 4.320 0.000 0.000 0.217 33 A C 2.173 179.712 177.584 -0.075 0.000 1.175 33 A CA 1.767 53.769 52.037 -0.058 0.000 0.627 33 A CB -0.515 18.444 19.000 -0.068 0.000 0.815 33 A HN 0.514 nan 8.150 nan 0.000 0.443 34 I N -0.561 119.950 120.570 -0.099 0.000 2.202 34 I HA -0.190 3.980 4.170 0.000 0.000 0.242 34 I C 2.291 178.326 176.117 -0.137 0.000 1.091 34 I CA 1.078 62.303 61.300 -0.125 0.000 1.368 34 I CB -0.218 37.705 38.000 -0.128 0.000 1.058 34 I HN 0.143 nan 8.210 nan 0.000 0.410 35 V N 0.713 120.586 119.914 -0.068 0.000 2.427 35 V HA -0.242 3.878 4.120 0.000 0.000 0.248 35 V C 2.578 178.662 176.094 -0.016 0.000 1.051 35 V CA 1.653 63.912 62.300 -0.069 0.000 1.048 35 V CB -0.817 31.058 31.823 0.087 0.000 0.666 35 V HN 0.402 nan 8.190 nan 0.000 0.456 36 R N 0.444 120.961 120.500 0.028 0.000 2.081 36 R HA -0.180 4.160 4.340 0.000 0.000 0.235 36 R C 2.301 178.616 176.300 0.026 0.000 1.131 36 R CA 1.751 57.908 56.100 0.094 0.000 0.960 36 R CB -0.412 29.937 30.300 0.081 0.000 0.856 36 R HN 0.481 nan 8.270 nan 0.000 0.436 37 A N 0.286 123.067 122.820 -0.064 0.000 1.933 37 A HA -0.094 4.226 4.320 0.000 0.000 0.218 37 A C 2.268 179.726 177.584 -0.210 0.000 1.175 37 A CA 1.514 53.487 52.037 -0.107 0.000 0.628 37 A CB -0.498 18.429 19.000 -0.122 0.000 0.814 37 A HN 0.231 nan 8.150 nan 0.000 0.444 38 V N -1.208 118.487 119.914 -0.366 0.000 2.332 38 V HA -0.266 3.854 4.120 0.000 0.000 0.248 38 V C 2.313 178.043 176.094 -0.607 0.000 1.055 38 V CA 2.185 64.107 62.300 -0.629 0.000 1.038 38 V CB -0.983 30.183 31.823 -1.095 0.000 0.651 38 V HN 0.550 nan 8.190 nan 0.000 0.450 39 F N 0.443 120.136 119.950 -0.428 0.000 2.163 39 F HA -0.095 4.432 4.527 0.000 0.000 0.297 39 F C 2.323 177.649 175.800 -0.790 0.000 1.094 39 F CA 1.442 59.019 58.000 -0.705 0.000 1.290 39 F CB -0.707 37.930 39.000 -0.605 0.000 1.017 39 F HN 0.187 nan 8.300 nan 0.000 0.483 40 D N 0.119 120.447 120.400 -0.120 0.000 2.133 40 D HA -0.231 4.409 4.640 0.000 0.000 0.195 40 D C 2.057 178.363 176.300 0.011 0.000 0.997 40 D CA 1.579 55.602 54.000 0.038 0.000 0.840 40 D CB -0.553 40.287 40.800 0.068 0.000 0.947 40 D HN 0.289 nan 8.370 nan 0.000 0.452 41 D N 0.291 120.657 120.400 -0.058 0.000 2.097 41 D HA -0.143 4.497 4.640 0.000 0.000 0.195 41 D C 2.307 178.698 176.300 0.153 0.000 0.989 41 D CA 0.442 54.472 54.000 0.051 0.000 0.827 41 D CB -0.102 40.662 40.800 -0.059 0.000 0.966 41 D HN 0.102 nan 8.370 nan 0.000 0.456 42 L N 0.308 121.484 121.223 -0.078 0.000 2.012 42 L HA -0.191 4.149 4.340 0.000 0.000 0.210 42 L C 2.192 179.211 176.870 0.248 0.000 1.073 42 L CA 1.646 56.503 54.840 0.028 0.000 0.748 42 L CB -0.958 40.971 42.059 -0.216 0.000 0.891 42 L HN -0.046 nan 8.230 nan 0.000 0.431 43 F N -0.017 120.062 119.950 0.214 0.000 2.451 43 F HA -0.073 4.454 4.527 0.000 0.000 0.299 43 F C 2.457 178.323 175.800 0.109 0.000 1.101 43 F CA 1.065 59.158 58.000 0.155 0.000 1.436 43 F CB -1.021 38.044 39.000 0.108 0.000 1.074 43 F HN 0.219 nan 8.300 nan 0.000 0.553 44 K N -0.450 120.101 120.400 0.252 0.000 2.186 44 K HA -0.106 4.214 4.320 0.000 0.000 0.202 44 K C 1.403 177.937 176.600 -0.110 0.000 1.052 44 K CA 1.196 57.506 56.287 0.039 0.000 0.965 44 K CB -0.064 32.407 32.500 -0.048 0.000 0.746 44 K HN 0.256 nan 8.250 nan 0.000 0.457 45 H N -2.007 117.104 119.070 0.069 0.000 2.547 45 H HA 0.096 4.652 4.556 0.000 0.000 0.272 45 H C -0.409 174.664 175.328 -0.425 0.000 0.971 45 H CA 0.634 56.600 56.048 -0.137 0.000 1.245 45 H CB 0.449 30.163 29.762 -0.080 0.000 1.440 45 H HN 0.066 nan 8.280 nan 0.000 0.540 46 Y N 0.031 120.491 120.300 0.266 0.000 2.513 46 Y HA 0.228 4.778 4.550 0.000 0.000 0.341 46 Y C -1.993 174.039 175.900 0.220 0.000 1.075 46 Y CA -2.549 55.712 58.100 0.269 0.000 1.190 46 Y CB 1.146 39.821 38.460 0.357 0.000 1.111 46 Y HN 0.056 nan 8.280 nan 0.000 0.644 47 P HA -0.192 nan 4.420 nan 0.000 0.218 47 P C 1.500 178.873 177.300 0.121 0.000 1.148 47 P CA 1.995 65.202 63.100 0.178 0.000 0.822 47 P CB 0.033 31.789 31.700 0.094 0.000 0.784 48 T N -2.384 112.267 114.554 0.161 0.000 3.007 48 T HA -0.087 4.263 4.350 0.000 0.000 0.270 48 T C 1.919 176.650 174.700 0.052 0.000 1.107 48 T CA 1.320 63.497 62.100 0.129 0.000 1.118 48 T CB -1.204 67.791 68.868 0.211 0.000 0.889 48 T HN 0.248 nan 8.240 nan 0.000 0.506 49 S N 1.354 117.005 115.700 -0.082 0.000 2.447 49 S HA -0.045 4.425 4.470 0.000 0.000 0.233 49 S C 1.959 176.579 174.600 0.033 0.000 1.006 49 S CA 0.828 58.821 58.200 -0.346 0.000 0.957 49 S CB -0.490 62.350 63.200 -0.599 0.000 0.773 49 S HN 0.611 nan 8.310 nan 0.000 0.507 50 K N 1.484 121.839 120.400 -0.075 0.000 2.209 50 K HA 0.094 4.414 4.320 0.000 0.000 0.204 50 K C 2.006 178.498 176.600 -0.181 0.000 1.048 50 K CA 0.918 56.919 56.287 -0.477 0.000 0.940 50 K CB -0.509 31.472 32.500 -0.865 0.000 0.729 50 K HN 0.493 nan 8.250 nan 0.000 0.451 51 A N 0.589 123.339 122.820 -0.117 0.000 2.209 51 A HA -0.009 4.311 4.320 0.000 0.000 0.212 51 A C 1.674 179.184 177.584 -0.124 0.000 1.158 51 A CA 0.645 52.624 52.037 -0.096 0.000 0.742 51 A CB -0.318 18.646 19.000 -0.059 0.000 0.790 51 A HN 0.289 nan 8.150 nan 0.000 0.472 52 L N -2.052 119.044 121.223 -0.211 0.000 2.552 52 L HA 0.055 4.395 4.340 0.000 0.000 0.227 52 L C 0.644 177.117 176.870 -0.662 0.000 1.146 52 L CA 0.491 55.058 54.840 -0.454 0.000 0.858 52 L CB -0.151 41.540 42.059 -0.613 0.000 0.969 52 L HN 0.432 nan 8.230 nan 0.000 0.451 53 F N -1.164 118.726 119.950 -0.101 0.000 2.772 53 F HA 0.167 4.694 4.527 0.000 0.000 0.302 53 F C 1.645 177.359 175.800 -0.143 0.000 1.136 53 F CA -0.253 57.667 58.000 -0.133 0.000 1.322 53 F CB 0.006 38.948 39.000 -0.098 0.000 0.967 53 F HN -0.015 nan 8.300 nan 0.000 0.513 54 E N 0.165 120.344 120.200 -0.034 0.000 2.208 54 E HA -0.107 4.243 4.350 0.000 0.000 0.193 54 E C 2.268 178.849 176.600 -0.031 0.000 0.988 54 E CA 0.221 56.591 56.400 -0.050 0.000 0.828 54 E CB 0.040 29.702 29.700 -0.063 0.000 0.763 54 E HN 0.191 nan 8.360 nan 0.000 0.478 55 R N 1.304 121.786 120.500 -0.031 0.000 2.115 55 R HA -0.090 4.250 4.340 0.000 0.000 0.230 55 R C 1.944 178.254 176.300 0.017 0.000 1.111 55 R CA 1.253 57.345 56.100 -0.014 0.000 0.976 55 R CB -0.034 30.250 30.300 -0.027 0.000 0.870 55 R HN 0.223 nan 8.270 nan 0.000 0.445 56 V N -1.515 118.422 119.914 0.039 0.000 3.514 56 V HA 0.244 4.364 4.120 0.000 0.000 0.301 56 V C 0.072 176.277 176.094 0.186 0.000 1.346 56 V CA -0.207 62.158 62.300 0.109 0.000 1.156 56 V CB -0.584 31.267 31.823 0.046 0.000 1.029 56 V HN 0.170 nan 8.190 nan 0.000 0.428 57 K N 0.193 120.626 120.400 0.055 0.000 3.162 57 K HA -0.218 4.102 4.320 0.000 0.000 0.268 57 K C 0.829 177.271 176.600 -0.264 0.000 1.062 57 K CA 0.919 57.182 56.287 -0.040 0.000 0.769 57 K CB -2.032 30.477 32.500 0.014 0.000 1.274 57 K HN 0.721 nan 8.250 nan 0.000 0.478 58 I N -0.431 119.852 120.570 -0.478 0.000 2.300 58 I HA -0.347 3.823 4.170 0.000 0.000 0.252 58 I C 2.121 177.905 176.117 -0.555 0.000 1.119 58 I CA 1.947 62.672 61.300 -0.958 0.000 1.384 58 I CB -0.526 37.089 38.000 -0.641 0.000 1.062 58 I HN 0.305 nan 8.210 nan 0.000 0.426 59 D N 1.575 121.788 120.400 -0.312 0.000 2.265 59 D HA -0.225 4.415 4.640 0.000 0.000 0.208 59 D C 0.545 176.743 176.300 -0.171 0.000 0.977 59 D CA 1.137 55.015 54.000 -0.204 0.000 0.871 59 D CB -0.418 40.302 40.800 -0.133 0.000 0.925 59 D HN 0.624 nan 8.370 nan 0.000 0.485 60 E N 1.183 121.275 120.200 -0.179 0.000 2.916 60 E HA 0.147 4.497 4.350 0.000 0.000 0.217 60 E C -1.884 174.653 176.600 -0.105 0.000 1.100 60 E CA -1.674 54.663 56.400 -0.104 0.000 0.891 60 E CB 1.666 31.341 29.700 -0.043 0.000 1.311 60 E HN 0.120 nan 8.360 nan 0.000 0.421 61 P HA -0.131 nan 4.420 nan 0.000 0.231 61 P C 0.206 177.618 177.300 0.186 0.000 1.158 61 P CA 0.962 64.022 63.100 -0.068 0.000 0.763 61 P CB 0.483 32.144 31.700 -0.064 0.000 0.805 62 E N -0.728 119.536 120.200 0.106 0.000 2.651 62 E HA 0.079 4.429 4.350 0.000 0.000 0.208 62 E C 1.377 178.035 176.600 0.097 0.000 0.997 62 E CA 0.174 56.638 56.400 0.106 0.000 1.020 62 E CB 0.282 30.018 29.700 0.059 0.000 1.052 62 E HN 0.307 nan 8.360 nan 0.000 0.465 63 S N -0.721 115.051 115.700 0.121 0.000 2.461 63 S HA 0.076 4.546 4.470 0.000 0.000 0.228 63 S C 1.703 176.361 174.600 0.095 0.000 1.005 63 S CA 0.996 59.252 58.200 0.093 0.000 0.942 63 S CB 0.195 63.446 63.200 0.086 0.000 0.776 63 S HN 0.323 nan 8.310 nan 0.000 0.514 64 G N 2.283 111.153 108.800 0.116 0.000 2.527 64 G HA2 -0.351 3.609 3.960 0.000 0.000 0.218 64 G HA3 -0.351 3.609 3.960 0.000 0.000 0.218 64 G C 0.962 175.919 174.900 0.095 0.000 1.177 64 G CA 0.343 45.493 45.100 0.084 0.000 0.695 64 G HN 0.575 nan 8.290 nan 0.000 0.517 65 E N 0.172 120.441 120.200 0.114 0.000 2.106 65 E HA 0.006 4.356 4.350 0.000 0.000 0.192 65 E C 2.215 178.928 176.600 0.189 0.000 0.984 65 E CA 1.279 57.756 56.400 0.128 0.000 0.806 65 E CB -0.237 29.531 29.700 0.112 0.000 0.750 65 E HN 0.647 nan 8.360 nan 0.000 0.458 66 F N 2.347 122.333 119.950 0.060 0.000 2.187 66 F HA 0.067 4.594 4.527 0.000 0.000 0.295 66 F C 2.131 177.989 175.800 0.097 0.000 1.091 66 F CA 0.994 59.037 58.000 0.072 0.000 1.308 66 F CB 0.071 39.083 39.000 0.020 0.000 1.030 66 F HN -0.212 nan 8.300 nan 0.000 0.487 67 K N -0.004 120.412 120.400 0.027 0.000 2.097 67 K HA -0.159 4.161 4.320 0.000 0.000 0.206 67 K C 2.317 178.873 176.600 -0.073 0.000 1.049 67 K CA 1.658 57.907 56.287 -0.062 0.000 0.933 67 K CB -0.382 32.136 32.500 0.029 0.000 0.717 67 K HN 0.405 nan 8.250 nan 0.000 0.442 68 S N -0.018 115.680 115.700 -0.003 0.000 2.406 68 S HA -0.175 4.295 4.470 0.000 0.000 0.228 68 S C 1.942 176.548 174.600 0.010 0.000 1.020 68 S CA 1.167 59.377 58.200 0.017 0.000 0.965 68 S CB -0.390 62.841 63.200 0.052 0.000 0.798 68 S HN 0.424 nan 8.310 nan 0.000 0.488 69 H N 1.888 120.910 119.070 -0.081 0.000 2.353 69 H HA 0.093 4.649 4.556 0.000 0.000 0.300 69 H C 1.792 177.047 175.328 -0.122 0.000 1.090 69 H CA 1.965 57.962 56.048 -0.085 0.000 1.327 69 H CB -0.530 29.163 29.762 -0.115 0.000 1.383 69 H HN 0.378 nan 8.280 nan 0.000 0.508 70 L N -0.582 120.413 121.223 -0.380 0.000 2.083 70 L HA -0.138 4.202 4.340 0.000 0.000 0.209 70 L C 2.504 179.318 176.870 -0.094 0.000 1.083 70 L CA 0.975 55.639 54.840 -0.293 0.000 0.752 70 L CB -0.329 41.555 42.059 -0.291 0.000 0.899 70 L HN 0.223 nan 8.230 nan 0.000 0.433 71 V N -0.400 119.479 119.914 -0.058 0.000 2.427 71 V HA -0.218 3.902 4.120 0.000 0.000 0.248 71 V C 2.588 178.743 176.094 0.102 0.000 1.051 71 V CA 1.483 63.809 62.300 0.043 0.000 1.048 71 V CB -0.603 31.238 31.823 0.029 0.000 0.666 71 V HN 0.390 nan 8.190 nan 0.000 0.456 72 R N -0.373 120.143 120.500 0.028 0.000 2.096 72 R HA -0.116 4.224 4.340 0.000 0.000 0.235 72 R C 2.215 178.580 176.300 0.107 0.000 1.127 72 R CA 1.401 57.541 56.100 0.068 0.000 0.968 72 R CB -0.409 29.917 30.300 0.045 0.000 0.861 72 R HN 0.429 nan 8.270 nan 0.000 0.440 73 V N 0.747 120.692 119.914 0.051 0.000 2.323 73 V HA -0.202 3.918 4.120 0.000 0.000 0.244 73 V C 2.472 178.742 176.094 0.294 0.000 1.041 73 V CA 1.836 64.244 62.300 0.179 0.000 1.025 73 V CB -0.775 31.165 31.823 0.196 0.000 0.656 73 V HN 0.369 nan 8.190 nan 0.000 0.451 74 A N 0.730 123.750 122.820 0.334 0.000 1.873 74 A HA -0.326 3.994 4.320 0.000 0.000 0.218 74 A C 2.018 179.956 177.584 0.589 0.000 1.193 74 A CA 2.724 55.102 52.037 0.568 0.000 0.629 74 A CB -0.970 18.340 19.000 0.516 0.000 0.826 74 A HN 0.611 nan 8.150 nan 0.000 0.447 75 N N -0.346 118.652 118.700 0.496 0.000 2.309 75 N HA -0.013 4.727 4.740 0.000 0.000 0.182 75 N C 1.682 177.244 175.510 0.087 0.000 1.018 75 N CA 1.171 54.388 53.050 0.278 0.000 0.876 75 N CB -0.346 38.313 38.487 0.288 0.000 0.972 75 N HN 0.489 nan 8.380 nan 0.000 0.434 76 G N 0.251 109.142 108.800 0.152 0.000 2.408 76 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 76 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 76 G C 1.397 176.341 174.900 0.072 0.000 1.150 76 G CA 0.375 45.560 45.100 0.141 0.000 0.776 76 G HN 0.212 nan 8.290 nan 0.000 0.542 77 L N 0.731 122.006 121.223 0.088 0.000 2.072 77 L HA 0.177 4.517 4.340 0.000 0.000 0.205 77 L C 2.612 179.308 176.870 -0.290 0.000 1.079 77 L CA 2.065 56.889 54.840 -0.028 0.000 0.752 77 L CB -0.525 41.622 42.059 0.148 0.000 0.906 77 L HN 0.191 nan 8.230 nan 0.000 0.436 78 K N -0.165 120.064 120.400 -0.285 0.000 2.063 78 K HA -0.191 4.129 4.320 0.000 0.000 0.208 78 K C 2.098 178.447 176.600 -0.419 0.000 1.048 78 K CA 1.853 57.819 56.287 -0.537 0.000 0.928 78 K CB -0.812 30.991 32.500 -1.161 0.000 0.713 78 K HN 0.418 nan 8.250 nan 0.000 0.442 79 L N 0.268 121.324 121.223 -0.278 0.000 2.012 79 L HA -0.189 4.151 4.340 0.000 0.000 0.210 79 L C 2.172 178.897 176.870 -0.242 0.000 1.073 79 L CA 1.658 56.355 54.840 -0.238 0.000 0.748 79 L CB -0.280 41.653 42.059 -0.209 0.000 0.891 79 L HN 0.287 nan 8.230 nan 0.000 0.431 80 L N -0.631 120.467 121.223 -0.209 0.000 2.046 80 L HA -0.269 4.071 4.340 0.000 0.000 0.208 80 L C 2.568 179.265 176.870 -0.288 0.000 1.077 80 L CA 0.819 55.543 54.840 -0.195 0.000 0.747 80 L CB -0.563 41.389 42.059 -0.180 0.000 0.896 80 L HN 0.253 nan 8.230 nan 0.000 0.432 81 I N 0.080 120.385 120.570 -0.441 0.000 2.208 81 I HA -0.291 3.879 4.170 0.000 0.000 0.245 81 I C 1.996 177.928 176.117 -0.307 0.000 1.097 81 I CA 1.568 62.576 61.300 -0.487 0.000 1.363 81 I CB -1.305 36.133 38.000 -0.936 0.000 1.051 81 I HN 0.396 nan 8.210 nan 0.000 0.413 82 N N 0.459 118.994 118.700 -0.276 0.000 2.521 82 N HA -0.067 4.673 4.740 0.000 0.000 0.188 82 N C 1.248 176.672 175.510 -0.144 0.000 1.146 82 N CA 0.359 53.305 53.050 -0.174 0.000 0.893 82 N CB 0.454 38.847 38.487 -0.157 0.000 0.975 82 N HN 0.209 nan 8.380 nan 0.000 0.451 83 L N 0.249 121.377 121.223 -0.158 0.000 2.664 83 L HA 0.240 4.580 4.340 0.000 0.000 0.233 83 L C 1.688 178.492 176.870 -0.110 0.000 1.113 83 L CA 0.341 55.108 54.840 -0.121 0.000 0.896 83 L CB -0.092 41.897 42.059 -0.117 0.000 1.163 83 L HN 0.068 nan 8.230 nan 0.000 0.497 84 L N -0.543 120.596 121.223 -0.139 0.000 2.551 84 L HA -0.160 4.180 4.340 0.000 0.000 0.230 84 L C 1.143 177.944 176.870 -0.115 0.000 1.163 84 L CA 0.940 55.696 54.840 -0.141 0.000 0.826 84 L CB -0.105 41.848 42.059 -0.177 0.000 0.943 84 L HN 0.237 nan 8.230 nan 0.000 0.452 85 D N -1.303 119.046 120.400 -0.085 0.000 2.469 85 D HA 0.048 4.688 4.640 0.000 0.000 0.213 85 D C 0.029 176.323 176.300 -0.009 0.000 1.135 85 D CA 0.222 54.198 54.000 -0.040 0.000 0.834 85 D CB 0.589 41.366 40.800 -0.038 0.000 1.009 85 D HN 0.129 nan 8.370 nan 0.000 0.507 86 D N 0.412 120.795 120.400 -0.030 0.000 2.502 86 D HA 0.038 4.678 4.640 0.000 0.000 0.301 86 D C 1.285 177.571 176.300 -0.024 0.000 1.202 86 D CA 0.116 54.103 54.000 -0.022 0.000 0.878 86 D CB 1.348 42.129 40.800 -0.032 0.000 1.062 86 D HN 0.095 nan 8.370 nan 0.000 0.499 87 T N -1.794 112.751 114.554 -0.014 0.000 2.833 87 T HA -0.120 4.230 4.350 0.000 0.000 0.269 87 T C 2.068 176.757 174.700 -0.019 0.000 1.054 87 T CA 0.606 62.694 62.100 -0.020 0.000 1.135 87 T CB 0.040 68.904 68.868 -0.007 0.000 0.869 87 T HN 0.243 nan 8.240 nan 0.000 0.466 88 L N 0.501 121.717 121.223 -0.013 0.000 2.072 88 L HA 0.000 4.340 4.340 0.000 0.000 0.205 88 L C 2.962 179.826 176.870 -0.009 0.000 1.079 88 L CA 0.708 55.541 54.840 -0.012 0.000 0.752 88 L CB -0.582 41.471 42.059 -0.009 0.000 0.906 88 L HN 0.168 nan 8.230 nan 0.000 0.436 89 V N 0.170 120.077 119.914 -0.012 0.000 2.332 89 V HA -0.307 3.813 4.120 0.000 0.000 0.248 89 V C 2.437 178.537 176.094 0.010 0.000 1.055 89 V CA 1.753 64.048 62.300 -0.009 0.000 1.038 89 V CB -0.489 31.317 31.823 -0.028 0.000 0.651 89 V HN 0.338 nan 8.190 nan 0.000 0.450 90 L N 0.082 121.301 121.223 -0.007 0.000 2.012 90 L HA -0.249 4.091 4.340 0.000 0.000 0.210 90 L C 2.516 179.389 176.870 0.005 0.000 1.073 90 L CA 2.449 57.288 54.840 -0.000 0.000 0.748 90 L CB -0.839 41.196 42.059 -0.041 0.000 0.891 90 L HN 0.402 nan 8.230 nan 0.000 0.431 91 Q N -1.099 118.691 119.800 -0.016 0.000 2.045 91 Q HA -0.270 4.070 4.340 0.000 0.000 0.206 91 Q C 2.400 178.390 176.000 -0.016 0.000 0.991 91 Q CA 2.468 58.254 55.803 -0.028 0.000 0.851 91 Q CB -0.317 28.405 28.738 -0.027 0.000 0.911 91 Q HN 0.672 nan 8.270 nan 0.000 0.418 92 S N -0.618 115.086 115.700 0.007 0.000 2.351 92 S HA -0.277 4.193 4.470 0.000 0.000 0.220 92 S C 1.899 176.527 174.600 0.047 0.000 1.035 92 S CA 1.828 60.042 58.200 0.023 0.000 1.031 92 S CB -0.589 62.628 63.200 0.029 0.000 0.928 92 S HN 0.708 nan 8.310 nan 0.000 0.433 93 H N 0.387 119.445 119.070 -0.020 0.000 2.387 93 H HA 0.011 4.567 4.556 0.000 0.000 0.299 93 H C 1.887 177.233 175.328 0.030 0.000 1.099 93 H CA 1.760 57.804 56.048 -0.007 0.000 1.315 93 H CB -0.578 29.154 29.762 -0.051 0.000 1.380 93 H HN 0.312 nan 8.280 nan 0.000 0.513 94 L N 0.169 121.287 121.223 -0.174 0.000 2.079 94 L HA -0.055 4.285 4.340 0.000 0.000 0.210 94 L C 2.685 179.437 176.870 -0.197 0.000 1.081 94 L CA 1.943 56.648 54.840 -0.224 0.000 0.752 94 L CB -1.327 40.646 42.059 -0.143 0.000 0.896 94 L HN 0.559 nan 8.230 nan 0.000 0.433 95 G N -2.300 106.428 108.800 -0.119 0.000 2.418 95 G HA2 -0.356 3.604 3.960 0.000 0.000 0.217 95 G HA3 -0.356 3.604 3.960 0.000 0.000 0.217 95 G C 1.584 176.443 174.900 -0.069 0.000 1.158 95 G CA 0.988 46.038 45.100 -0.084 0.000 0.771 95 G HN 0.538 nan 8.290 nan 0.000 0.545 96 H N -0.177 118.803 119.070 -0.150 0.000 2.319 96 H HA -0.062 4.494 4.556 0.000 0.000 0.297 96 H C 2.358 177.612 175.328 -0.122 0.000 1.097 96 H CA 1.704 57.683 56.048 -0.116 0.000 1.285 96 H CB -0.160 29.553 29.762 -0.081 0.000 1.368 96 H HN 0.237 nan 8.280 nan 0.000 0.495 97 L N 0.228 121.378 121.223 -0.121 0.000 2.093 97 L HA -0.018 4.322 4.340 0.000 0.000 0.208 97 L C 2.522 179.435 176.870 0.072 0.000 1.085 97 L CA 1.724 56.553 54.840 -0.018 0.000 0.755 97 L CB -1.138 40.852 42.059 -0.116 0.000 0.904 97 L HN 0.449 nan 8.230 nan 0.000 0.435 98 A N -0.674 122.108 122.820 -0.063 0.000 1.883 98 A HA -0.253 4.067 4.320 0.000 0.000 0.217 98 A C 2.003 179.576 177.584 -0.018 0.000 1.186 98 A CA 2.062 54.057 52.037 -0.070 0.000 0.624 98 A CB -0.869 18.053 19.000 -0.129 0.000 0.822 98 A HN 0.501 nan 8.150 nan 0.000 0.444 99 D N -0.498 119.857 120.400 -0.076 0.000 2.144 99 D HA -0.148 4.492 4.640 0.000 0.000 0.199 99 D C 2.157 178.405 176.300 -0.086 0.000 0.984 99 D CA 1.440 55.384 54.000 -0.092 0.000 0.834 99 D CB -0.454 40.258 40.800 -0.148 0.000 0.955 99 D HN 0.651 nan 8.370 nan 0.000 0.465 100 Q N -0.570 119.165 119.800 -0.107 0.000 2.124 100 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 100 Q C 1.742 177.677 176.000 -0.107 0.000 0.977 100 Q CA 1.109 56.843 55.803 -0.115 0.000 0.850 100 Q CB -0.100 28.569 28.738 -0.115 0.000 0.901 100 Q HN 0.510 nan 8.270 nan 0.000 0.429 101 H N -0.478 118.616 119.070 0.039 0.000 2.482 101 H HA 0.065 4.621 4.556 0.000 0.000 0.286 101 H C 1.687 177.053 175.328 0.063 0.000 1.017 101 H CA 0.739 56.851 56.048 0.107 0.000 1.322 101 H CB 0.210 30.107 29.762 0.224 0.000 1.426 101 H HN 0.134 nan 8.280 nan 0.000 0.546 102 I N 0.445 121.078 120.570 0.105 0.000 2.454 102 I HA -0.241 3.929 4.170 0.000 0.000 0.254 102 I C 1.489 177.621 176.117 0.024 0.000 1.156 102 I CA 1.314 62.642 61.300 0.047 0.000 1.433 102 I CB -0.115 37.888 38.000 0.005 0.000 1.082 102 I HN 0.323 nan 8.210 nan 0.000 0.432 103 Q N 0.425 120.227 119.800 0.003 0.000 2.444 103 Q HA 0.046 4.386 4.340 0.000 0.000 0.206 103 Q C 0.078 176.071 176.000 -0.011 0.000 0.948 103 Q CA 0.255 56.050 55.803 -0.013 0.000 0.946 103 Q CB 0.344 29.063 28.738 -0.032 0.000 1.027 103 Q HN 0.225 nan 8.270 nan 0.000 0.513 104 R N 1.736 122.238 120.500 0.004 0.000 2.287 104 R HA 0.192 4.532 4.340 0.000 0.000 0.316 104 R C -0.566 175.752 176.300 0.030 0.000 1.050 104 R CA -0.289 55.811 56.100 -0.001 0.000 0.983 104 R CB 0.506 30.795 30.300 -0.018 0.000 1.140 104 R HN 0.064 nan 8.270 nan 0.000 0.528 105 K N 0.467 120.877 120.400 0.017 0.000 2.448 105 K HA 0.173 4.493 4.320 0.000 0.000 0.278 105 K C 0.741 177.368 176.600 0.044 0.000 1.009 105 K CA 1.277 57.582 56.287 0.030 0.000 0.995 105 K CB 0.355 32.864 32.500 0.016 0.000 0.917 105 K HN 0.688 nan 8.250 nan 0.000 0.481 106 G N 2.182 111.026 108.800 0.073 0.000 2.307 106 G HA2 -0.227 3.733 3.960 0.000 0.000 0.210 106 G HA3 -0.227 3.733 3.960 0.000 0.000 0.210 106 G C -0.268 174.762 174.900 0.217 0.000 1.005 106 G CA -0.106 45.066 45.100 0.121 0.000 0.634 106 G HN 0.552 nan 8.290 nan 0.000 0.496 107 V N 3.396 123.435 119.914 0.208 0.000 2.479 107 V HA 0.519 4.639 4.120 0.000 0.000 0.281 107 V C 1.019 177.254 176.094 0.234 0.000 1.031 107 V CA 0.906 63.400 62.300 0.322 0.000 1.038 107 V CB 0.619 32.655 31.823 0.355 0.000 0.981 107 V HN 0.870 nan 8.190 nan 0.000 0.478 108 T N 1.629 116.289 114.554 0.177 0.000 2.926 108 T HA 0.454 4.804 4.350 0.000 0.000 0.289 108 T C 0.823 175.572 174.700 0.081 0.000 1.054 108 T CA -0.944 61.150 62.100 -0.010 0.000 1.015 108 T CB 1.854 70.540 68.868 -0.304 0.000 1.167 108 T HN 0.431 nan 8.240 nan 0.000 0.526 109 K N 0.162 120.570 120.400 0.014 0.000 2.103 109 K HA -0.164 4.156 4.320 0.000 0.000 0.207 109 K C 2.139 178.754 176.600 0.026 0.000 1.048 109 K CA 1.685 57.988 56.287 0.028 0.000 0.930 109 K CB -0.125 32.361 32.500 -0.023 0.000 0.716 109 K HN 0.796 nan 8.250 nan 0.000 0.444 110 E N 0.036 120.186 120.200 -0.082 0.000 2.077 110 E HA -0.205 4.145 4.350 0.000 0.000 0.193 110 E C 1.699 178.187 176.600 -0.187 0.000 0.989 110 E CA 1.205 57.530 56.400 -0.124 0.000 0.800 110 E CB 0.007 29.612 29.700 -0.159 0.000 0.746 110 E HN 0.291 nan 8.360 nan 0.000 0.452 111 Y N -0.643 119.577 120.300 -0.134 0.000 2.293 111 Y HA -0.133 4.417 4.550 0.000 0.000 0.291 111 Y C 1.999 177.780 175.900 -0.198 0.000 1.137 111 Y CA 0.701 58.660 58.100 -0.236 0.000 1.202 111 Y CB -0.725 37.705 38.460 -0.050 0.000 0.990 111 Y HN 0.120 nan 8.280 nan 0.000 0.537 112 F N -0.313 119.670 119.950 0.056 0.000 2.259 112 F HA -0.097 4.430 4.527 0.000 0.000 0.298 112 F C 2.601 178.402 175.800 0.001 0.000 1.088 112 F CA 1.037 59.052 58.000 0.026 0.000 1.358 112 F CB -0.187 38.789 39.000 -0.040 0.000 1.040 112 F HN -0.124 nan 8.300 nan 0.000 0.505 113 R N 0.343 120.908 120.500 0.109 0.000 2.073 113 R HA -0.137 4.203 4.340 0.000 0.000 0.234 113 R C 2.452 178.777 176.300 0.041 0.000 1.134 113 R CA 1.516 57.641 56.100 0.042 0.000 0.952 113 R CB -0.993 29.325 30.300 0.030 0.000 0.850 113 R HN 0.390 nan 8.270 nan 0.000 0.433 114 G N 0.935 109.669 108.800 -0.109 0.000 2.418 114 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 114 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 114 G C 1.374 176.271 174.900 -0.006 0.000 1.158 114 G CA 0.655 45.684 45.100 -0.118 0.000 0.771 114 G HN 0.340 nan 8.290 nan 0.000 0.545 115 I N 1.398 121.964 120.570 -0.006 0.000 2.394 115 I HA 0.062 4.232 4.170 0.000 0.000 0.251 115 I C 2.759 179.023 176.117 0.245 0.000 1.136 115 I CA 1.389 62.707 61.300 0.030 0.000 1.425 115 I CB -0.268 37.733 38.000 0.002 0.000 1.079 115 I HN 0.121 nan 8.210 nan 0.000 0.425 116 G N -0.252 108.765 108.800 0.361 0.000 2.421 116 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 116 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 116 G C 1.510 176.534 174.900 0.207 0.000 1.171 116 G CA 0.866 46.182 45.100 0.360 0.000 0.775 116 G HN 0.482 nan 8.290 nan 0.000 0.543 117 E N 0.612 120.899 120.200 0.145 0.000 2.150 117 E HA 0.043 4.393 4.350 0.000 0.000 0.193 117 E C 2.850 179.443 176.600 -0.012 0.000 0.985 117 E CA 0.672 57.122 56.400 0.084 0.000 0.814 117 E CB -0.147 29.584 29.700 0.053 0.000 0.752 117 E HN 0.422 nan 8.360 nan 0.000 0.466 118 A N 0.825 123.605 122.820 -0.067 0.000 1.873 118 A HA -0.137 4.183 4.320 0.000 0.000 0.215 118 A C 1.916 179.359 177.584 -0.234 0.000 1.186 118 A CA 0.978 52.897 52.037 -0.197 0.000 0.616 118 A CB -0.781 18.036 19.000 -0.305 0.000 0.823 118 A HN 0.183 nan 8.150 nan 0.000 0.442 119 F N 0.282 120.123 119.950 -0.183 0.000 2.126 119 F HA -0.176 4.352 4.527 0.000 0.000 0.299 119 F C 2.800 178.484 175.800 -0.192 0.000 1.096 119 F CA 1.200 59.061 58.000 -0.233 0.000 1.255 119 F CB -0.195 38.629 39.000 -0.293 0.000 0.997 119 F HN 0.271 nan 8.300 nan 0.000 0.479 120 A N -0.505 122.405 122.820 0.151 0.000 2.019 120 A HA -0.197 4.123 4.320 0.000 0.000 0.219 120 A C 2.122 179.756 177.584 0.084 0.000 1.164 120 A CA 1.758 53.901 52.037 0.175 0.000 0.644 120 A CB -0.570 18.562 19.000 0.221 0.000 0.805 120 A HN 0.354 nan 8.150 nan 0.000 0.449 121 R N -1.569 118.933 120.500 0.003 0.000 2.156 121 R HA 0.143 4.483 4.340 0.000 0.000 0.207 121 R C 1.750 178.007 176.300 -0.070 0.000 1.040 121 R CA 0.925 57.012 56.100 -0.022 0.000 1.013 121 R CB 0.079 30.353 30.300 -0.044 0.000 0.931 121 R HN 0.308 nan 8.270 nan 0.000 0.465 122 V N 0.458 120.289 119.914 -0.139 0.000 2.426 122 V HA -0.085 4.035 4.120 0.000 0.000 0.242 122 V C 2.085 178.029 176.094 -0.251 0.000 1.036 122 V CA 1.059 63.243 62.300 -0.194 0.000 1.044 122 V CB -0.205 31.456 31.823 -0.270 0.000 0.688 122 V HN 0.258 nan 8.190 nan 0.000 0.462 123 L N 1.006 122.018 121.223 -0.351 0.000 2.013 123 L HA -0.134 4.206 4.340 0.000 0.000 0.212 123 L C -0.005 176.507 176.870 -0.597 0.000 1.073 123 L CA 1.891 56.338 54.840 -0.654 0.000 0.753 123 L CB -1.872 39.438 42.059 -1.248 0.000 0.890 123 L HN 0.371 nan 8.230 nan 0.000 0.432 124 P HA -0.187 nan 4.420 nan 0.000 0.226 124 P C 1.189 178.440 177.300 -0.081 0.000 1.146 124 P CA 1.340 64.415 63.100 -0.042 0.000 0.773 124 P CB 0.033 31.800 31.700 0.112 0.000 0.772 125 Q N -0.528 119.195 119.800 -0.130 0.000 2.402 125 Q HA 0.015 4.355 4.340 0.000 0.000 0.206 125 Q C 1.960 177.883 176.000 -0.128 0.000 0.919 125 Q CA 0.567 56.308 55.803 -0.103 0.000 0.923 125 Q CB 0.133 28.815 28.738 -0.094 0.000 1.048 125 Q HN 0.218 nan 8.270 nan 0.000 0.515 126 V N -2.023 117.777 119.914 -0.190 0.000 3.307 126 V HA 0.255 4.375 4.120 0.000 0.000 0.253 126 V C 0.502 176.486 176.094 -0.182 0.000 1.149 126 V CA 0.035 62.220 62.300 -0.192 0.000 1.112 126 V CB -0.218 31.464 31.823 -0.234 0.000 0.777 126 V HN 0.178 nan 8.190 nan 0.000 0.464 127 L N -1.716 119.391 121.223 -0.194 0.000 2.445 127 L HA 0.869 5.209 4.340 0.000 0.000 0.262 127 L C -0.698 176.151 176.870 -0.035 0.000 0.974 127 L CA -0.488 54.278 54.840 -0.123 0.000 0.822 127 L CB 2.035 44.002 42.059 -0.153 0.000 1.339 127 L HN -0.070 nan 8.230 nan 0.000 0.409 128 S N -0.324 115.380 115.700 0.008 0.000 2.672 128 S HA 0.390 4.860 4.470 0.000 0.000 0.276 128 S C 0.310 174.971 174.600 0.102 0.000 1.207 128 S CA -0.231 58.001 58.200 0.054 0.000 1.002 128 S CB 1.307 64.526 63.200 0.032 0.000 0.998 128 S HN 0.999 nan 8.310 nan 0.000 0.542 129 C N 0.822 120.190 119.300 0.113 0.000 4.365 129 C HA -0.175 4.285 4.460 0.000 0.000 0.299 129 C C 0.007 175.120 174.990 0.205 0.000 1.409 129 C CA -0.160 58.938 59.018 0.133 0.000 2.007 129 C CB -2.828 24.990 27.740 0.130 0.000 1.264 129 C HN 0.739 nan 8.230 nan 0.000 0.777 130 F N 2.534 122.504 119.950 0.034 0.000 2.411 130 F HA 0.369 4.896 4.527 0.000 0.000 0.355 130 F C 0.514 176.348 175.800 0.057 0.000 1.117 130 F CA -1.089 56.930 58.000 0.031 0.000 1.139 130 F CB 0.188 39.168 39.000 -0.035 0.000 1.120 130 F HN 0.305 nan 8.300 nan 0.000 0.493 131 N N 5.844 124.308 118.700 -0.393 0.000 2.549 131 N HA 0.046 4.786 4.740 0.000 0.000 0.267 131 N C 1.122 176.223 175.510 -0.682 0.000 1.182 131 N CA -0.320 52.507 53.050 -0.371 0.000 1.019 131 N CB 0.587 38.986 38.487 -0.146 0.000 1.380 131 N HN 0.729 nan 8.380 nan 0.000 0.505 132 V N 3.262 122.805 119.914 -0.619 0.000 2.407 132 V HA -0.222 3.898 4.120 0.000 0.000 0.248 132 V C 1.194 177.228 176.094 -0.099 0.000 1.055 132 V CA 1.978 64.022 62.300 -0.427 0.000 1.049 132 V CB -0.236 31.545 31.823 -0.071 0.000 0.662 132 V HN 0.646 nan 8.190 nan 0.000 0.455 133 D N 0.557 120.902 120.400 -0.091 0.000 2.097 133 D HA -0.116 4.524 4.640 0.000 0.000 0.195 133 D C 2.221 178.498 176.300 -0.039 0.000 0.989 133 D CA 1.804 55.777 54.000 -0.045 0.000 0.827 133 D CB -0.469 40.303 40.800 -0.047 0.000 0.966 133 D HN 0.538 nan 8.370 nan 0.000 0.456 134 A N 0.559 123.350 122.820 -0.048 0.000 1.933 134 A HA -0.169 4.151 4.320 0.000 0.000 0.218 134 A C 2.098 179.692 177.584 0.016 0.000 1.175 134 A CA 1.193 53.216 52.037 -0.024 0.000 0.628 134 A CB -1.106 17.885 19.000 -0.015 0.000 0.814 134 A HN 0.497 nan 8.150 nan 0.000 0.444 135 W N 1.280 122.501 121.300 -0.132 0.000 2.355 135 W HA -0.192 4.468 4.660 0.000 0.000 0.309 135 W C 1.627 178.190 176.519 0.073 0.000 1.206 135 W CA 1.834 59.171 57.345 -0.014 0.000 1.284 135 W CB -0.702 28.766 29.460 0.012 0.000 1.145 135 W HN 0.537 nan 8.180 nan 0.000 0.502 136 N N 0.179 118.972 118.700 0.154 0.000 2.166 136 N HA -0.197 4.543 4.740 0.000 0.000 0.186 136 N C 1.923 177.378 175.510 -0.092 0.000 1.019 136 N CA 1.394 54.503 53.050 0.097 0.000 0.856 136 N CB -0.370 38.148 38.487 0.051 0.000 0.993 136 N HN 0.048 nan 8.380 nan 0.000 0.426 137 R N 0.265 120.683 120.500 -0.135 0.000 2.081 137 R HA -0.012 4.328 4.340 0.000 0.000 0.235 137 R C 1.901 178.140 176.300 -0.102 0.000 1.131 137 R CA 1.297 57.311 56.100 -0.144 0.000 0.960 137 R CB -0.179 30.059 30.300 -0.103 0.000 0.856 137 R HN 0.315 nan 8.270 nan 0.000 0.436 138 c N -1.098 117.414 118.600 -0.147 0.000 2.492 138 c HA 0.076 4.646 4.570 0.000 0.000 0.279 138 c C 2.215 176.157 174.090 -0.246 0.000 1.335 138 c CA -0.291 55.919 56.329 -0.199 0.000 1.734 138 c CB -0.865 41.497 42.510 -0.247 0.000 2.027 138 c HN 0.476 nan 8.230 nan 0.000 0.496 139 F N 1.392 121.051 119.950 -0.486 0.000 2.134 139 F HA -0.177 4.350 4.527 0.000 0.000 0.299 139 F C 2.440 178.154 175.800 -0.143 0.000 1.097 139 F CA 2.010 59.736 58.000 -0.457 0.000 1.264 139 F CB -0.463 38.170 39.000 -0.612 0.000 1.001 139 F HN 0.315 nan 8.300 nan 0.000 0.479 140 H N -0.728 118.297 119.070 -0.076 0.000 2.353 140 H HA -0.093 4.463 4.556 0.000 0.000 0.300 140 H C 2.458 177.690 175.328 -0.160 0.000 1.090 140 H CA 1.629 57.633 56.048 -0.073 0.000 1.327 140 H CB -0.334 29.424 29.762 -0.006 0.000 1.383 140 H HN 0.024 nan 8.280 nan 0.000 0.508 141 R N 0.889 121.363 120.500 -0.043 0.000 2.081 141 R HA -0.093 4.247 4.340 0.000 0.000 0.235 141 R C 2.180 178.363 176.300 -0.196 0.000 1.131 141 R CA 1.139 57.174 56.100 -0.108 0.000 0.960 141 R CB -0.590 29.647 30.300 -0.105 0.000 0.856 141 R HN 0.346 nan 8.270 nan 0.000 0.436 142 L N 0.039 121.088 121.223 -0.289 0.000 2.017 142 L HA -0.158 4.182 4.340 0.000 0.000 0.208 142 L C 2.594 179.217 176.870 -0.411 0.000 1.073 142 L CA 1.016 55.638 54.840 -0.363 0.000 0.745 142 L CB -0.532 41.244 42.059 -0.473 0.000 0.894 142 L HN -0.040 nan 8.230 nan 0.000 0.432 143 V N 0.153 119.767 119.914 -0.500 0.000 2.407 143 V HA -0.299 3.821 4.120 0.000 0.000 0.248 143 V C 2.785 178.654 176.094 -0.375 0.000 1.055 143 V CA 1.707 63.728 62.300 -0.465 0.000 1.049 143 V CB -0.893 30.704 31.823 -0.376 0.000 0.662 143 V HN 0.485 nan 8.190 nan 0.000 0.455 144 A N 0.418 123.082 122.820 -0.260 0.000 1.892 144 A HA -0.314 4.006 4.320 0.000 0.000 0.218 144 A C 2.314 179.769 177.584 -0.215 0.000 1.188 144 A CA 2.502 54.424 52.037 -0.192 0.000 0.631 144 A CB -0.534 18.393 19.000 -0.121 0.000 0.822 144 A HN 0.483 nan 8.150 nan 0.000 0.447 145 R N 0.106 120.470 120.500 -0.227 0.000 2.073 145 R HA 0.063 4.403 4.340 0.000 0.000 0.229 145 R C 1.775 177.912 176.300 -0.272 0.000 1.120 145 R CA 1.688 57.661 56.100 -0.212 0.000 0.967 145 R CB -0.782 29.408 30.300 -0.183 0.000 0.862 145 R HN 0.547 nan 8.270 nan 0.000 0.436 146 I N 0.200 120.541 120.570 -0.381 0.000 2.286 146 I HA -0.172 3.998 4.170 0.000 0.000 0.248 146 I C 1.649 177.426 176.117 -0.567 0.000 1.115 146 I CA 1.529 62.533 61.300 -0.493 0.000 1.392 146 I CB -0.228 37.365 38.000 -0.679 0.000 1.065 146 I HN 0.244 nan 8.210 nan 0.000 0.418 147 A N -0.225 122.239 122.820 -0.594 0.000 2.423 147 A HA 0.054 4.374 4.320 0.000 0.000 0.246 147 A C 2.032 179.469 177.584 -0.243 0.000 1.278 147 A CA -0.186 51.568 52.037 -0.472 0.000 0.903 147 A CB -0.273 18.427 19.000 -0.502 0.000 0.997 147 A HN 0.217 nan 8.150 nan 0.000 0.510 148 K N 0.482 120.755 120.400 -0.211 0.000 2.089 148 K HA -0.197 4.123 4.320 0.000 0.000 0.210 148 K C 0.128 176.667 176.600 -0.101 0.000 1.048 148 K CA 1.951 58.155 56.287 -0.137 0.000 0.926 148 K CB 0.018 32.444 32.500 -0.122 0.000 0.714 148 K HN 0.416 nan 8.250 nan 0.000 0.448 149 D N -0.189 120.153 120.400 -0.097 0.000 2.440 149 D HA 0.053 4.693 4.640 0.000 0.000 0.216 149 D C 1.412 177.683 176.300 -0.049 0.000 1.150 149 D CA -0.029 53.933 54.000 -0.064 0.000 0.832 149 D CB 0.431 41.199 40.800 -0.054 0.000 0.992 149 D HN 0.200 nan 8.370 nan 0.000 0.502 150 L N 1.190 122.377 121.223 -0.059 0.000 2.056 150 L HA 0.005 4.345 4.340 0.000 0.000 0.207 150 L C -0.951 175.915 176.870 -0.006 0.000 1.078 150 L CA 0.846 55.673 54.840 -0.021 0.000 0.749 150 L CB -1.493 40.554 42.059 -0.019 0.000 0.901 150 L HN 0.047 nan 8.230 nan 0.000 0.433 151 P HA 0.000 nan 4.420 nan 0.000 0.216 151 P CA 0.000 63.085 63.100 -0.026 0.000 0.800 151 P CB 0.000 31.682 31.700 -0.030 0.000 0.726