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 3e8f_1_B DATA FIRST_RESID 19 DATA SEQUENCE WKDKEFQVLF VLTILTLISG TIFYSTVEGL RPIDALYFSV VTLTTVGDGN DATA SEQUENCE FSPQTDFGKI FTILYIFIGI GLVFGFIHKL AVNVQLPSIL SNLVPR 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 19 W HA 0.000 nan 4.660 nan 0.000 0.303 19 W C 0.000 176.554 176.519 0.059 0.000 1.175 19 W CA 0.000 57.370 57.345 0.042 0.000 1.226 19 W CB 0.000 29.478 29.460 0.029 0.000 1.126 20 K N 0.599 121.030 120.400 0.051 0.000 2.281 20 K HA -0.114 4.205 4.320 -0.002 0.000 0.203 20 K C 1.431 178.092 176.600 0.103 0.000 1.046 20 K CA 2.086 58.413 56.287 0.067 0.000 0.938 20 K CB -0.162 32.355 32.500 0.028 0.000 0.737 20 K HN 0.531 nan 8.250 nan 0.000 0.458 21 D N 1.043 121.492 120.400 0.081 0.000 2.084 21 D HA -0.133 4.505 4.640 -0.002 0.000 0.196 21 D C 1.701 178.100 176.300 0.165 0.000 0.985 21 D CA 1.289 55.354 54.000 0.107 0.000 0.826 21 D CB 0.275 41.111 40.800 0.060 0.000 0.978 21 D HN -0.097 nan 8.370 nan 0.000 0.456 22 K N 0.574 121.043 120.400 0.114 0.000 2.097 22 K HA -0.128 4.191 4.320 -0.002 0.000 0.205 22 K C 2.098 178.768 176.600 0.117 0.000 1.050 22 K CA 0.822 57.171 56.287 0.103 0.000 0.938 22 K CB -0.572 31.970 32.500 0.069 0.000 0.718 22 K HN 0.458 nan 8.250 nan 0.000 0.442 23 E N 0.357 120.632 120.200 0.125 0.000 2.070 23 E HA -0.220 4.129 4.350 -0.002 0.000 0.197 23 E C 1.946 178.651 176.600 0.176 0.000 1.004 23 E CA 1.146 57.624 56.400 0.130 0.000 0.805 23 E CB -0.215 29.560 29.700 0.126 0.000 0.744 23 E HN 0.268 nan 8.360 nan 0.000 0.451 24 F N 1.360 121.364 119.950 0.090 0.000 2.113 24 F HA -0.171 4.355 4.527 -0.002 0.000 0.297 24 F C 2.349 178.273 175.800 0.208 0.000 1.103 24 F CA 1.785 59.865 58.000 0.134 0.000 1.248 24 F CB -0.098 38.940 39.000 0.064 0.000 0.999 24 F HN 0.034 nan 8.300 nan 0.000 0.475 25 Q N -0.125 119.710 119.800 0.058 0.000 2.084 25 Q HA -0.176 4.163 4.340 -0.002 0.000 0.202 25 Q C 2.310 178.318 176.000 0.013 0.000 0.978 25 Q CA 1.913 57.712 55.803 -0.006 0.000 0.844 25 Q CB -0.507 28.286 28.738 0.091 0.000 0.898 25 Q HN 0.377 nan 8.270 nan 0.000 0.426 26 V N 1.087 121.019 119.914 0.030 0.000 2.307 26 V HA -0.243 3.876 4.120 -0.002 0.000 0.245 26 V C 2.183 178.271 176.094 -0.010 0.000 1.045 26 V CA 1.482 63.794 62.300 0.020 0.000 1.024 26 V CB -0.455 31.389 31.823 0.035 0.000 0.651 26 V HN 0.343 nan 8.190 nan 0.000 0.449 27 L N -1.264 119.966 121.223 0.011 0.000 2.083 27 L HA -0.191 4.148 4.340 -0.002 0.000 0.209 27 L C 2.357 179.161 176.870 -0.110 0.000 1.083 27 L CA 1.760 56.617 54.840 0.029 0.000 0.752 27 L CB -0.530 41.639 42.059 0.183 0.000 0.899 27 L HN 0.385 nan 8.230 nan 0.000 0.433 28 F N 0.097 119.839 119.950 -0.347 0.000 2.102 28 F HA -0.212 4.313 4.527 -0.002 0.000 0.298 28 F C 2.249 177.793 175.800 -0.426 0.000 1.105 28 F CA 1.617 59.257 58.000 -0.600 0.000 1.239 28 F CB -0.344 38.330 39.000 -0.543 0.000 0.991 28 F HN -0.259 nan 8.300 nan 0.000 0.474 29 V N 0.841 120.621 119.914 -0.223 0.000 2.295 29 V HA -0.322 3.797 4.120 -0.002 0.000 0.246 29 V C 2.536 178.462 176.094 -0.280 0.000 1.049 29 V CA 2.093 64.251 62.300 -0.238 0.000 1.024 29 V CB -0.802 30.986 31.823 -0.059 0.000 0.648 29 V HN 0.391 nan 8.190 nan 0.000 0.447 30 L N -0.407 120.689 121.223 -0.213 0.000 2.042 30 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 30 L C 2.634 179.357 176.870 -0.246 0.000 1.076 30 L CA 2.065 56.800 54.840 -0.174 0.000 0.749 30 L CB -0.922 41.073 42.059 -0.106 0.000 0.893 30 L HN 0.367 nan 8.230 nan 0.000 0.432 31 T N -0.047 114.271 114.554 -0.392 0.000 2.708 31 T HA -0.126 4.223 4.350 -0.002 0.000 0.266 31 T C 1.933 176.366 174.700 -0.446 0.000 1.037 31 T CA 1.107 62.930 62.100 -0.463 0.000 1.146 31 T CB -0.053 68.343 68.868 -0.786 0.000 0.865 31 T HN 0.081 nan 8.240 nan 0.000 0.435 32 I N 1.219 121.431 120.570 -0.596 0.000 2.226 32 I HA -0.059 4.110 4.170 -0.002 0.000 0.245 32 I C 2.343 178.314 176.117 -0.243 0.000 1.100 32 I CA 1.200 62.221 61.300 -0.465 0.000 1.374 32 I CB -1.331 36.305 38.000 -0.607 0.000 1.057 32 I HN 0.275 nan 8.210 nan 0.000 0.413 33 L N 0.072 121.171 121.223 -0.207 0.000 2.131 33 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 33 L C 2.505 179.351 176.870 -0.041 0.000 1.092 33 L CA 1.343 56.123 54.840 -0.101 0.000 0.759 33 L CB -0.944 41.066 42.059 -0.082 0.000 0.903 33 L HN 0.232 nan 8.230 nan 0.000 0.435 34 T N 0.108 114.628 114.554 -0.058 0.000 2.777 34 T HA -0.091 4.258 4.350 -0.002 0.000 0.266 34 T C 1.959 176.742 174.700 0.138 0.000 1.040 34 T CA 1.051 63.172 62.100 0.036 0.000 1.141 34 T CB -0.117 68.721 68.868 -0.050 0.000 0.868 34 T HN 0.198 nan 8.240 nan 0.000 0.444 35 L N 0.192 121.433 121.223 0.031 0.000 2.156 35 L HA 0.081 4.420 4.340 -0.002 0.000 0.208 35 L C 2.327 179.256 176.870 0.098 0.000 1.095 35 L CA 0.841 55.735 54.840 0.089 0.000 0.770 35 L CB -0.460 41.580 42.059 -0.032 0.000 0.914 35 L HN 0.267 nan 8.230 nan 0.000 0.439 36 I N -0.920 119.671 120.570 0.035 0.000 2.252 36 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 36 I C 2.583 178.737 176.117 0.061 0.000 1.102 36 I CA 0.936 62.255 61.300 0.032 0.000 1.385 36 I CB -0.187 37.810 38.000 -0.005 0.000 1.064 36 I HN 0.162 nan 8.210 nan 0.000 0.414 37 S N 0.873 116.624 115.700 0.084 0.000 2.359 37 S HA -0.167 4.302 4.470 -0.002 0.000 0.224 37 S C 2.105 176.748 174.600 0.072 0.000 1.035 37 S CA 1.589 59.845 58.200 0.092 0.000 1.018 37 S CB -0.783 62.503 63.200 0.144 0.000 0.876 37 S HN 0.649 nan 8.310 nan 0.000 0.448 38 G N 0.912 109.782 108.800 0.117 0.000 2.408 38 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.217 38 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.217 38 G C 1.445 176.476 174.900 0.219 0.000 1.150 38 G CA 1.385 46.510 45.100 0.040 0.000 0.776 38 G HN 0.490 nan 8.290 nan 0.000 0.542 39 T N 1.401 116.068 114.554 0.188 0.000 2.746 39 T HA -0.039 4.310 4.350 -0.002 0.000 0.267 39 T C 2.362 177.103 174.700 0.069 0.000 1.039 39 T CA 0.888 63.081 62.100 0.156 0.000 1.142 39 T CB -0.145 68.781 68.868 0.098 0.000 0.866 39 T HN 0.246 nan 8.240 nan 0.000 0.444 40 I N 0.174 120.756 120.570 0.021 0.000 2.394 40 I HA -0.093 4.076 4.170 -0.002 0.000 0.251 40 I C 2.062 178.102 176.117 -0.128 0.000 1.136 40 I CA 1.151 62.428 61.300 -0.039 0.000 1.425 40 I CB -0.312 37.673 38.000 -0.026 0.000 1.079 40 I HN 0.177 nan 8.210 nan 0.000 0.425 41 F N 1.035 120.771 119.950 -0.358 0.000 2.098 41 F HA -0.205 4.321 4.527 -0.001 0.000 0.294 41 F C 2.222 177.661 175.800 -0.601 0.000 1.107 41 F CA 1.505 59.099 58.000 -0.677 0.000 1.234 41 F CB -0.468 37.702 39.000 -1.382 0.000 1.002 41 F HN -0.071 nan 8.300 nan 0.000 0.472 42 Y N 0.235 120.434 120.300 -0.168 0.000 2.439 42 Y HA -0.138 4.411 4.550 -0.002 0.000 0.292 42 Y C 2.794 178.549 175.900 -0.241 0.000 1.130 42 Y CA 1.004 59.002 58.100 -0.170 0.000 1.254 42 Y CB -0.595 37.915 38.460 0.083 0.000 1.000 42 Y HN 0.205 nan 8.280 nan 0.000 0.554 43 S N -1.531 114.122 115.700 -0.079 0.000 2.470 43 S HA -0.104 4.364 4.470 -0.002 0.000 0.225 43 S C 1.800 176.308 174.600 -0.154 0.000 1.006 43 S CA 1.037 59.179 58.200 -0.097 0.000 0.934 43 S CB -0.717 62.449 63.200 -0.056 0.000 0.778 43 S HN 0.504 nan 8.310 nan 0.000 0.517 44 T N -1.236 113.172 114.554 -0.243 0.000 3.042 44 T HA 0.264 4.613 4.350 -0.002 0.000 0.245 44 T C 1.652 176.171 174.700 -0.301 0.000 1.029 44 T CA 0.607 62.564 62.100 -0.237 0.000 1.120 44 T CB -0.394 68.341 68.868 -0.222 0.000 0.917 44 T HN 0.191 nan 8.240 nan 0.000 0.467 45 V N 1.370 120.961 119.914 -0.538 0.000 2.825 45 V HA 0.183 4.302 4.120 -0.002 0.000 0.246 45 V C 2.222 178.121 176.094 -0.324 0.000 1.068 45 V CA 0.950 62.921 62.300 -0.548 0.000 1.088 45 V CB -0.111 30.996 31.823 -1.193 0.000 0.733 45 V HN 0.392 nan 8.190 nan 0.000 0.468 46 E N 0.271 120.308 120.200 -0.272 0.000 2.481 46 E HA 0.214 4.563 4.350 -0.002 0.000 0.198 46 E C 1.467 178.036 176.600 -0.051 0.000 1.027 46 E CA 0.597 56.974 56.400 -0.039 0.000 0.900 46 E CB 0.507 30.313 29.700 0.177 0.000 0.993 46 E HN 0.538 nan 8.360 nan 0.000 0.482 47 G N 2.190 110.927 108.800 -0.105 0.000 2.366 47 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.299 47 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.299 47 G C 0.062 174.901 174.900 -0.102 0.000 1.020 47 G CA 0.486 45.532 45.100 -0.089 0.000 1.026 47 G HN 0.171 nan 8.290 nan 0.000 0.512 48 L N -0.759 120.385 121.223 -0.132 0.000 2.330 48 L HA 0.577 4.916 4.340 -0.002 0.000 0.271 48 L C 1.320 178.123 176.870 -0.112 0.000 1.013 48 L CA -1.289 53.448 54.840 -0.170 0.000 0.816 48 L CB 1.285 43.168 42.059 -0.293 0.000 1.287 48 L HN 0.145 nan 8.230 nan 0.000 0.435 49 R N 1.576 122.015 120.500 -0.102 0.000 2.734 49 R HA 0.059 4.398 4.340 -0.002 0.000 0.266 49 R C -1.618 174.656 176.300 -0.043 0.000 1.044 49 R CA -1.333 54.728 56.100 -0.065 0.000 1.128 49 R CB 0.429 30.693 30.300 -0.059 0.000 1.010 49 R HN 0.330 nan 8.270 nan 0.000 0.461 50 P HA -0.197 nan 4.420 nan 0.000 0.216 50 P C 1.152 178.467 177.300 0.025 0.000 1.150 50 P CA 1.029 64.130 63.100 0.003 0.000 0.843 50 P CB 0.086 31.786 31.700 0.000 0.000 0.787 51 I N -0.579 120.000 120.570 0.015 0.000 2.394 51 I HA -0.169 4.000 4.170 -0.002 0.000 0.251 51 I C 1.225 177.378 176.117 0.061 0.000 1.136 51 I CA 1.820 63.142 61.300 0.037 0.000 1.425 51 I CB -0.700 37.308 38.000 0.014 0.000 1.079 51 I HN -0.189 nan 8.210 nan 0.000 0.425 52 D N 0.492 120.897 120.400 0.008 0.000 2.194 52 D HA 0.045 4.684 4.640 -0.002 0.000 0.204 52 D C 2.243 178.570 176.300 0.044 0.000 0.964 52 D CA 1.273 55.268 54.000 -0.009 0.000 0.846 52 D CB -0.145 40.577 40.800 -0.130 0.000 0.962 52 D HN 0.429 nan 8.370 nan 0.000 0.490 53 A N 0.632 123.472 122.820 0.034 0.000 1.929 53 A HA -0.082 4.237 4.320 -0.002 0.000 0.216 53 A C 2.077 179.783 177.584 0.203 0.000 1.176 53 A CA 0.773 52.880 52.037 0.117 0.000 0.628 53 A CB -0.529 18.548 19.000 0.128 0.000 0.816 53 A HN 0.235 nan 8.150 nan 0.000 0.444 54 L N -1.564 119.754 121.223 0.157 0.000 2.027 54 L HA -0.104 4.235 4.340 -0.002 0.000 0.206 54 L C 2.274 179.230 176.870 0.143 0.000 1.074 54 L CA 2.368 57.294 54.840 0.142 0.000 0.745 54 L CB -1.050 41.071 42.059 0.103 0.000 0.898 54 L HN 0.500 nan 8.230 nan 0.000 0.433 55 Y N -0.725 119.608 120.300 0.056 0.000 2.128 55 Y HA -0.350 4.198 4.550 -0.002 0.000 0.284 55 Y C 2.388 178.331 175.900 0.071 0.000 1.154 55 Y CA 2.316 60.447 58.100 0.050 0.000 1.149 55 Y CB -0.628 37.858 38.460 0.042 0.000 0.976 55 Y HN 0.315 nan 8.280 nan 0.000 0.505 56 F N 0.222 120.226 119.950 0.091 0.000 2.171 56 F HA -0.171 4.355 4.527 -0.002 0.000 0.300 56 F C 2.396 178.164 175.800 -0.054 0.000 1.090 56 F CA 1.825 59.819 58.000 -0.011 0.000 1.293 56 F CB -0.740 38.193 39.000 -0.112 0.000 1.013 56 F HN -0.005 nan 8.300 nan 0.000 0.486 57 S N -0.189 115.498 115.700 -0.023 0.000 2.368 57 S HA -0.162 4.307 4.470 -0.002 0.000 0.225 57 S C 2.225 176.776 174.600 -0.082 0.000 1.030 57 S CA 1.381 59.635 58.200 0.091 0.000 0.999 57 S CB -0.634 62.758 63.200 0.320 0.000 0.844 57 S HN 0.248 nan 8.310 nan 0.000 0.459 58 V N 2.163 121.993 119.914 -0.140 0.000 2.261 58 V HA -0.157 3.962 4.120 -0.002 0.000 0.246 58 V C 2.532 178.455 176.094 -0.285 0.000 1.047 58 V CA 1.854 64.031 62.300 -0.206 0.000 1.015 58 V CB -0.964 30.736 31.823 -0.205 0.000 0.642 58 V HN 0.576 nan 8.190 nan 0.000 0.446 59 V N -2.283 117.393 119.914 -0.397 0.000 2.759 59 V HA -0.187 3.932 4.120 -0.002 0.000 0.256 59 V C 2.077 177.998 176.094 -0.288 0.000 1.080 59 V CA 2.411 64.503 62.300 -0.347 0.000 1.101 59 V CB -1.256 30.330 31.823 -0.394 0.000 0.698 59 V HN 0.551 nan 8.190 nan 0.000 0.477 60 T N 1.111 115.425 114.554 -0.399 0.000 2.809 60 T HA 0.161 4.510 4.350 -0.002 0.000 0.260 60 T C 1.824 176.380 174.700 -0.241 0.000 1.039 60 T CA 1.721 63.595 62.100 -0.377 0.000 1.141 60 T CB -0.284 68.229 68.868 -0.592 0.000 0.869 60 T HN 0.425 nan 8.240 nan 0.000 0.437 61 L N 1.576 122.647 121.223 -0.253 0.000 2.291 61 L HA 0.001 4.340 4.340 -0.002 0.000 0.214 61 L C 2.616 179.394 176.870 -0.154 0.000 1.120 61 L CA 1.162 55.858 54.840 -0.241 0.000 0.799 61 L CB -0.778 41.082 42.059 -0.332 0.000 0.925 61 L HN 0.431 nan 8.230 nan 0.000 0.446 62 T N -5.245 109.209 114.554 -0.167 0.000 3.107 62 T HA -0.005 4.343 4.350 -0.002 0.000 0.249 62 T C 1.193 175.983 174.700 0.150 0.000 1.096 62 T CA 0.695 62.703 62.100 -0.154 0.000 1.012 62 T CB -0.092 68.650 68.868 -0.210 0.000 0.977 62 T HN 0.430 nan 8.240 nan 0.000 0.527 63 T N -1.427 113.159 114.554 0.053 0.000 6.386 63 T HA -0.267 4.082 4.350 -0.002 0.000 0.278 63 T C 1.125 175.830 174.700 0.007 0.000 2.163 63 T CA 0.745 62.864 62.100 0.031 0.000 3.541 63 T CB -2.743 66.164 68.868 0.064 0.000 1.383 63 T HN 0.359 nan 8.240 nan 0.000 1.186 64 V N 1.497 121.403 119.914 -0.014 0.000 2.343 64 V HA 0.346 4.465 4.120 -0.002 0.000 0.247 64 V C 2.228 178.314 176.094 -0.012 0.000 1.051 64 V CA 2.154 64.446 62.300 -0.013 0.000 1.036 64 V CB -1.461 30.337 31.823 -0.042 0.000 0.654 64 V HN 2.048 nan 8.190 nan 0.000 0.451 65 G N 0.389 109.163 108.800 -0.044 0.000 2.712 65 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.686 65 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.686 65 G C -0.937 174.002 174.900 0.065 0.000 1.321 65 G CA -0.098 44.999 45.100 -0.005 0.000 0.813 65 G HN 0.414 nan 8.290 nan 0.000 0.599 66 D N 0.104 120.604 120.400 0.165 0.000 2.217 66 D HA 0.580 5.219 4.640 -0.002 0.000 0.243 66 D C 1.317 177.749 176.300 0.220 0.000 1.054 66 D CA 0.481 54.653 54.000 0.286 0.000 0.838 66 D CB 1.129 42.247 40.800 0.530 0.000 1.162 66 D HN 0.862 nan 8.370 nan 0.000 0.472 67 G N 2.834 111.745 108.800 0.184 0.000 3.088 67 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.212 67 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.212 67 G C 0.802 175.771 174.900 0.114 0.000 1.173 67 G CA -0.079 45.096 45.100 0.126 0.000 0.779 67 G HN 0.500 nan 8.290 nan 0.000 0.540 68 N N -1.202 117.588 118.700 0.150 0.000 2.113 68 N HA 0.093 4.832 4.740 -0.002 0.000 0.236 68 N C -0.770 174.833 175.510 0.156 0.000 1.263 68 N CA -0.319 52.806 53.050 0.125 0.000 0.831 68 N CB 0.948 39.499 38.487 0.107 0.000 1.259 68 N HN 0.245 nan 8.380 nan 0.000 0.469 69 F N 2.046 122.016 119.950 0.033 0.000 2.450 69 F HA 0.600 5.126 4.527 -0.002 0.000 0.332 69 F C -0.599 175.157 175.800 -0.074 0.000 1.093 69 F CA -0.372 57.588 58.000 -0.067 0.000 1.003 69 F CB 1.467 40.359 39.000 -0.180 0.000 1.151 69 F HN -0.296 nan 8.300 nan 0.000 0.474 70 S N 5.229 120.162 115.700 -1.278 0.000 2.572 70 S HA 0.401 4.870 4.470 -0.002 0.000 0.274 70 S C -2.885 170.975 174.600 -1.233 0.000 1.150 70 S CA -1.143 56.514 58.200 -0.905 0.000 0.944 70 S CB 2.067 65.061 63.200 -0.344 0.000 1.071 70 S HN 0.376 nan 8.310 nan 0.000 0.479 71 P HA 0.012 nan 4.420 nan 0.000 0.261 71 P C 0.389 177.578 177.300 -0.184 0.000 1.165 71 P CA 0.355 63.281 63.100 -0.289 0.000 0.759 71 P CB 0.447 32.214 31.700 0.112 0.000 0.772 72 Q N 0.772 120.536 119.800 -0.060 0.000 2.259 72 Q HA 0.012 4.351 4.340 -0.002 0.000 0.201 72 Q C 0.964 176.992 176.000 0.046 0.000 0.938 72 Q CA 1.146 56.943 55.803 -0.011 0.000 0.872 72 Q CB -0.393 28.364 28.738 0.032 0.000 0.971 72 Q HN 0.596 nan 8.270 nan 0.000 0.494 73 T N -1.216 113.394 114.554 0.094 0.000 2.899 73 T HA 0.179 4.528 4.350 -0.002 0.000 0.284 73 T C 0.378 175.178 174.700 0.167 0.000 1.004 73 T CA -0.518 61.657 62.100 0.125 0.000 1.043 73 T CB 1.039 69.997 68.868 0.151 0.000 1.013 73 T HN -0.166 nan 8.240 nan 0.000 0.518 74 D N -0.184 120.318 120.400 0.170 0.000 2.224 74 D HA 0.046 4.684 4.640 -0.002 0.000 0.205 74 D C 1.257 177.738 176.300 0.301 0.000 0.965 74 D CA 0.794 54.905 54.000 0.185 0.000 0.852 74 D CB -0.280 40.602 40.800 0.135 0.000 0.947 74 D HN 0.673 nan 8.370 nan 0.000 0.494 75 F N 0.448 120.483 119.950 0.141 0.000 2.259 75 F HA -0.001 4.525 4.527 -0.002 0.000 0.298 75 F C 2.200 178.210 175.800 0.351 0.000 1.088 75 F CA 0.718 58.838 58.000 0.200 0.000 1.358 75 F CB 0.300 39.395 39.000 0.158 0.000 1.040 75 F HN 0.012 nan 8.300 nan 0.000 0.505 76 G N 0.195 109.220 108.800 0.374 0.000 2.464 76 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.217 76 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.217 76 G C 1.538 176.664 174.900 0.376 0.000 1.138 76 G CA 0.289 45.649 45.100 0.434 0.000 0.793 76 G HN 0.261 nan 8.290 nan 0.000 0.539 77 K N 0.315 120.885 120.400 0.284 0.000 2.031 77 K HA 0.050 4.369 4.320 -0.002 0.000 0.205 77 K C 2.427 179.154 176.600 0.212 0.000 1.049 77 K CA 1.061 57.487 56.287 0.231 0.000 0.939 77 K CB -0.214 32.385 32.500 0.165 0.000 0.717 77 K HN 0.406 nan 8.250 nan 0.000 0.438 78 I N -0.071 120.628 120.570 0.215 0.000 2.546 78 I HA -0.151 4.018 4.170 -0.002 0.000 0.255 78 I C 1.858 178.052 176.117 0.128 0.000 1.163 78 I CA 1.456 62.861 61.300 0.176 0.000 1.457 78 I CB -0.950 37.169 38.000 0.198 0.000 1.092 78 I HN 0.033 nan 8.210 nan 0.000 0.434 79 F N 2.933 122.834 119.950 -0.080 0.000 2.128 79 F HA -0.127 4.399 4.527 -0.001 0.000 0.295 79 F C 2.367 178.072 175.800 -0.157 0.000 1.100 79 F CA 2.318 60.118 58.000 -0.335 0.000 1.260 79 F CB -0.659 37.692 39.000 -1.080 0.000 1.009 79 F HN 0.026 nan 8.300 nan 0.000 0.476 80 T N 1.885 116.538 114.554 0.166 0.000 2.720 80 T HA -0.208 4.141 4.350 -0.002 0.000 0.268 80 T C 2.124 176.897 174.700 0.120 0.000 1.037 80 T CA 2.039 64.310 62.100 0.286 0.000 1.144 80 T CB -0.528 68.622 68.868 0.469 0.000 0.864 80 T HN 0.298 nan 8.240 nan 0.000 0.444 81 I N 0.689 121.325 120.570 0.110 0.000 2.127 81 I HA -0.177 3.992 4.170 -0.002 0.000 0.241 81 I C 2.296 178.508 176.117 0.157 0.000 1.075 81 I CA 1.451 62.835 61.300 0.139 0.000 1.334 81 I CB -0.426 37.674 38.000 0.166 0.000 1.040 81 I HN 0.208 nan 8.210 nan 0.000 0.405 82 L N -0.818 120.426 121.223 0.036 0.000 2.093 82 L HA -0.239 4.100 4.340 -0.002 0.000 0.208 82 L C 2.621 179.449 176.870 -0.070 0.000 1.085 82 L CA 1.387 56.226 54.840 -0.002 0.000 0.755 82 L CB -0.730 41.268 42.059 -0.101 0.000 0.904 82 L HN 0.257 nan 8.230 nan 0.000 0.435 83 Y N 0.651 120.689 120.300 -0.437 0.000 2.181 83 Y HA -0.268 4.282 4.550 -0.001 0.000 0.288 83 Y C 2.486 178.263 175.900 -0.204 0.000 1.146 83 Y CA 1.364 59.187 58.100 -0.462 0.000 1.164 83 Y CB 0.101 38.163 38.460 -0.664 0.000 0.982 83 Y HN 0.022 nan 8.280 nan 0.000 0.515 84 I N -0.936 119.550 120.570 -0.139 0.000 2.142 84 I HA -0.335 3.834 4.170 -0.002 0.000 0.240 84 I C 1.865 177.831 176.117 -0.252 0.000 1.078 84 I CA 1.390 62.540 61.300 -0.249 0.000 1.343 84 I CB -0.482 37.360 38.000 -0.264 0.000 1.046 84 I HN 0.143 nan 8.210 nan 0.000 0.405 85 F N 0.348 120.237 119.950 -0.101 0.000 2.171 85 F HA -0.209 4.317 4.527 -0.002 0.000 0.300 85 F C 2.292 178.038 175.800 -0.091 0.000 1.090 85 F CA 1.188 59.141 58.000 -0.080 0.000 1.293 85 F CB -0.315 38.649 39.000 -0.060 0.000 1.013 85 F HN -0.005 nan 8.300 nan 0.000 0.486 86 I N -0.896 119.709 120.570 0.058 0.000 2.500 86 I HA -0.029 4.140 4.170 -0.002 0.000 0.252 86 I C 2.544 178.607 176.117 -0.089 0.000 1.142 86 I CA 1.390 62.682 61.300 -0.012 0.000 1.451 86 I CB -1.899 36.083 38.000 -0.030 0.000 1.093 86 I HN 0.133 nan 8.210 nan 0.000 0.430 87 G N 0.331 109.007 108.800 -0.207 0.000 2.656 87 G HA2 0.062 4.021 3.960 -0.002 0.000 0.211 87 G HA3 0.062 4.021 3.960 -0.002 0.000 0.211 87 G C 1.758 176.549 174.900 -0.181 0.000 1.137 87 G CA -0.059 44.874 45.100 -0.278 0.000 0.802 87 G HN 0.216 nan 8.290 nan 0.000 0.527 88 I N 1.624 122.118 120.570 -0.127 0.000 2.208 88 I HA -0.139 4.029 4.170 -0.002 0.000 0.245 88 I C 3.013 179.216 176.117 0.143 0.000 1.097 88 I CA 1.162 62.481 61.300 0.032 0.000 1.363 88 I CB -0.333 37.675 38.000 0.013 0.000 1.051 88 I HN 0.242 nan 8.210 nan 0.000 0.413 89 G N 1.100 109.937 108.800 0.062 0.000 2.446 89 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.217 89 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.217 89 G C 1.644 176.596 174.900 0.087 0.000 1.168 89 G CA 0.759 45.907 45.100 0.080 0.000 0.771 89 G HN 0.277 nan 8.290 nan 0.000 0.551 90 L N 0.696 121.937 121.223 0.031 0.000 2.027 90 L HA 0.034 4.373 4.340 -0.002 0.000 0.206 90 L C 2.916 179.810 176.870 0.039 0.000 1.074 90 L CA 1.464 56.316 54.840 0.020 0.000 0.745 90 L CB -0.620 41.414 42.059 -0.041 0.000 0.898 90 L HN 0.071 nan 8.230 nan 0.000 0.433 91 V N -0.521 119.373 119.914 -0.034 0.000 2.332 91 V HA -0.297 3.822 4.120 -0.002 0.000 0.248 91 V C 2.316 178.337 176.094 -0.123 0.000 1.055 91 V CA 2.129 64.366 62.300 -0.106 0.000 1.038 91 V CB -0.749 30.912 31.823 -0.271 0.000 0.651 91 V HN 0.380 nan 8.190 nan 0.000 0.450 92 F N 0.902 120.882 119.950 0.051 0.000 2.456 92 F HA 0.109 4.635 4.527 -0.002 0.000 0.298 92 F C 2.273 178.131 175.800 0.096 0.000 1.104 92 F CA 1.083 59.117 58.000 0.057 0.000 1.435 92 F CB -0.894 38.110 39.000 0.007 0.000 1.078 92 F HN 0.184 nan 8.300 nan 0.000 0.546 93 G N -0.700 108.239 108.800 0.232 0.000 2.408 93 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.217 93 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.217 93 G C 1.648 176.688 174.900 0.233 0.000 1.150 93 G CA 0.507 45.733 45.100 0.210 0.000 0.776 93 G HN 0.402 nan 8.290 nan 0.000 0.542 94 F N 1.141 121.132 119.950 0.067 0.000 2.113 94 F HA 0.060 4.586 4.527 -0.002 0.000 0.297 94 F C 2.428 178.291 175.800 0.106 0.000 1.103 94 F CA 1.092 59.129 58.000 0.061 0.000 1.248 94 F CB -0.033 38.953 39.000 -0.023 0.000 0.999 94 F HN 0.067 nan 8.300 nan 0.000 0.475 95 I N -0.075 120.434 120.570 -0.101 0.000 2.286 95 I HA -0.334 3.835 4.170 -0.002 0.000 0.248 95 I C 2.427 178.489 176.117 -0.091 0.000 1.115 95 I CA 1.776 62.965 61.300 -0.184 0.000 1.392 95 I CB -0.717 37.232 38.000 -0.085 0.000 1.065 95 I HN 0.276 nan 8.210 nan 0.000 0.418 96 H N 1.494 120.548 119.070 -0.027 0.000 2.321 96 H HA -0.169 4.386 4.556 -0.002 0.000 0.300 96 H C 2.083 177.392 175.328 -0.031 0.000 1.087 96 H CA 1.851 57.900 56.048 0.002 0.000 1.319 96 H CB 0.110 29.903 29.762 0.051 0.000 1.379 96 H HN -0.044 nan 8.280 nan 0.000 0.501 97 K N 0.049 120.386 120.400 -0.105 0.000 2.097 97 K HA -0.036 4.283 4.320 -0.002 0.000 0.205 97 K C 2.169 178.681 176.600 -0.148 0.000 1.050 97 K CA 0.958 57.188 56.287 -0.096 0.000 0.938 97 K CB -0.617 31.970 32.500 0.145 0.000 0.718 97 K HN 0.278 nan 8.250 nan 0.000 0.442 98 L N 0.382 121.470 121.223 -0.225 0.000 2.046 98 L HA -0.088 4.251 4.340 -0.002 0.000 0.208 98 L C 1.960 178.668 176.870 -0.271 0.000 1.077 98 L CA 2.024 56.698 54.840 -0.276 0.000 0.747 98 L CB -0.848 40.946 42.059 -0.441 0.000 0.896 98 L HN 0.152 nan 8.230 nan 0.000 0.432 99 A N -1.161 121.516 122.820 -0.239 0.000 1.873 99 A HA -0.112 4.207 4.320 -0.002 0.000 0.215 99 A C 2.185 179.644 177.584 -0.209 0.000 1.186 99 A CA 2.085 54.008 52.037 -0.189 0.000 0.616 99 A CB -0.981 17.937 19.000 -0.136 0.000 0.823 99 A HN 0.310 nan 8.150 nan 0.000 0.442 100 V N 0.485 120.225 119.914 -0.290 0.000 2.788 100 V HA -0.068 4.051 4.120 -0.002 0.000 0.251 100 V C 1.355 177.327 176.094 -0.203 0.000 1.068 100 V CA 1.597 63.745 62.300 -0.252 0.000 1.090 100 V CB -0.596 31.015 31.823 -0.352 0.000 0.710 100 V HN 0.557 nan 8.190 nan 0.000 0.467 101 N N -1.005 117.556 118.700 -0.232 0.000 2.205 101 N HA 0.154 4.893 4.740 -0.002 0.000 0.201 101 N C 0.968 176.294 175.510 -0.307 0.000 1.128 101 N CA 0.441 53.359 53.050 -0.220 0.000 0.867 101 N CB 1.756 40.140 38.487 -0.172 0.000 0.996 101 N HN 0.358 nan 8.380 nan 0.000 0.503 102 V N 0.235 119.942 119.914 -0.346 0.000 3.161 102 V HA 0.050 4.169 4.120 -0.002 0.000 0.221 102 V C 1.890 177.845 176.094 -0.232 0.000 1.296 102 V CA 0.334 62.412 62.300 -0.370 0.000 1.306 102 V CB -0.020 31.464 31.823 -0.565 0.000 1.171 102 V HN -0.035 nan 8.190 nan 0.000 0.513 103 Q N 0.064 119.744 119.800 -0.201 0.000 2.046 103 Q HA -0.165 4.173 4.340 -0.002 0.000 0.200 103 Q C 2.213 178.147 176.000 -0.110 0.000 0.975 103 Q CA 1.734 57.456 55.803 -0.134 0.000 0.836 103 Q CB -0.212 28.458 28.738 -0.113 0.000 0.896 103 Q HN 0.442 nan 8.270 nan 0.000 0.428 104 L N 1.352 122.505 121.223 -0.116 0.000 2.012 104 L HA -0.102 4.237 4.340 -0.002 0.000 0.210 104 L C -0.925 175.896 176.870 -0.082 0.000 1.073 104 L CA 2.032 56.818 54.840 -0.090 0.000 0.748 104 L CB -1.219 40.785 42.059 -0.091 0.000 0.891 104 L HN 0.039 nan 8.230 nan 0.000 0.431 105 P HA -0.138 nan 4.420 nan 0.000 0.217 105 P C 2.047 179.302 177.300 -0.075 0.000 1.150 105 P CA 1.687 64.737 63.100 -0.084 0.000 0.832 105 P CB -0.025 31.614 31.700 -0.101 0.000 0.787 106 S N -1.147 114.501 115.700 -0.086 0.000 2.368 106 S HA -0.104 4.365 4.470 -0.002 0.000 0.224 106 S C 1.850 176.417 174.600 -0.055 0.000 1.029 106 S CA 0.929 59.086 58.200 -0.072 0.000 0.988 106 S CB -0.977 62.175 63.200 -0.081 0.000 0.838 106 S HN -0.050 nan 8.310 nan 0.000 0.462 107 I N 1.277 121.813 120.570 -0.055 0.000 2.226 107 I HA -0.172 3.997 4.170 -0.002 0.000 0.245 107 I C 2.149 178.244 176.117 -0.037 0.000 1.100 107 I CA 1.021 62.295 61.300 -0.042 0.000 1.374 107 I CB -0.319 37.656 38.000 -0.042 0.000 1.057 107 I HN 0.315 nan 8.210 nan 0.000 0.413 108 L N 0.310 121.508 121.223 -0.041 0.000 2.046 108 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 108 L C 2.821 179.672 176.870 -0.032 0.000 1.077 108 L CA 1.737 56.556 54.840 -0.035 0.000 0.747 108 L CB -0.693 41.344 42.059 -0.037 0.000 0.896 108 L HN 0.366 nan 8.230 nan 0.000 0.432 109 S N -0.702 114.977 115.700 -0.036 0.000 2.402 109 S HA -0.115 4.354 4.470 -0.002 0.000 0.229 109 S C 1.629 176.212 174.600 -0.027 0.000 1.021 109 S CA 0.965 59.146 58.200 -0.031 0.000 0.974 109 S CB -0.431 62.747 63.200 -0.036 0.000 0.800 109 S HN 0.417 nan 8.310 nan 0.000 0.484 110 N N 1.206 119.889 118.700 -0.028 0.000 2.521 110 N HA 0.211 4.950 4.740 -0.002 0.000 0.188 110 N C 1.092 176.590 175.510 -0.020 0.000 1.146 110 N CA 0.469 53.505 53.050 -0.023 0.000 0.893 110 N CB -0.111 38.361 38.487 -0.024 0.000 0.975 110 N HN 0.475 nan 8.380 nan 0.000 0.451 111 L N 0.000 121.211 121.223 -0.020 0.000 2.664 111 L HA 0.206 4.545 4.340 -0.002 0.000 0.233 111 L C 0.170 177.030 176.870 -0.015 0.000 1.113 111 L CA 0.009 54.839 54.840 -0.017 0.000 0.896 111 L CB 0.640 42.688 42.059 -0.018 0.000 1.163 111 L HN -0.195 nan 8.230 nan 0.000 0.497 112 V N 3.052 122.956 119.914 -0.016 0.000 2.521 112 V HA 0.115 4.234 4.120 -0.002 0.000 0.286 112 V C -1.646 174.441 176.094 -0.012 0.000 1.034 112 V CA -1.068 61.224 62.300 -0.015 0.000 1.045 112 V CB 0.537 32.350 31.823 -0.016 0.000 0.974 112 V HN 0.107 nan 8.190 nan 0.000 0.480 113 P HA 0.453 nan 4.420 nan 0.000 0.279 113 P C -0.716 176.578 177.300 -0.009 0.000 1.239 113 P CA -0.472 62.623 63.100 -0.009 0.000 0.789 113 P CB 1.337 33.032 31.700 -0.008 0.000 0.933 114 R N 0.000 120.495 120.500 -0.008 0.000 2.786 114 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 114 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 114 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535