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 2qb0_1_A DATA FIRST_RESID 15 DATA SEQUENCE SIRLPAHLRL QPIYWSRDDV AQWLKWAENE FSLRPIDSNT FEMNGKALLL DATA SEQUENCE LTKEDFRYRS PHSGDELYEL LQHILKQ 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 15 S HA 0.000 nan 4.470 nan 0.000 0.000 15 S C 0.000 174.679 174.600 0.131 0.000 0.000 15 S CA 0.000 58.266 58.200 0.110 0.000 0.000 15 S CB 0.000 63.248 63.200 0.080 0.000 0.000 16 I N 2.623 123.296 120.570 0.171 0.000 2.330 16 I HA 0.693 4.863 4.170 -0.000 0.000 0.289 16 I C -0.010 176.226 176.117 0.199 0.000 1.001 16 I CA -0.822 60.621 61.300 0.238 0.000 1.193 16 I CB 1.185 39.404 38.000 0.363 0.000 1.345 16 I HN 0.312 nan 8.210 nan 0.000 0.461 17 R N 7.623 128.237 120.500 0.190 0.000 2.215 17 R HA 0.524 4.864 4.340 -0.000 0.000 0.337 17 R C -0.356 175.979 176.300 0.059 0.000 1.010 17 R CA -0.579 55.580 56.100 0.099 0.000 0.871 17 R CB 1.478 31.822 30.300 0.074 0.000 1.134 17 R HN 0.820 nan 8.270 nan 0.000 0.477 18 L N 0.735 121.830 121.223 -0.214 0.000 2.416 18 L HA 0.770 5.109 4.340 -0.000 0.000 0.263 18 L C -2.126 174.419 176.870 -0.543 0.000 1.065 18 L CA -2.556 51.833 54.840 -0.751 0.000 0.798 18 L CB 0.306 41.787 42.059 -0.965 0.000 1.267 18 L HN 0.176 nan 8.230 nan 0.000 0.467 19 P HA 0.078 nan 4.420 nan 0.000 0.268 19 P C 0.297 177.254 177.300 -0.572 0.000 1.208 19 P CA 0.105 62.851 63.100 -0.590 0.000 0.777 19 P CB 0.866 32.094 31.700 -0.786 0.000 0.875 20 A N 2.798 125.354 122.820 -0.440 0.000 1.892 20 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 20 A C 1.711 179.162 177.584 -0.221 0.000 1.188 20 A CA 2.335 54.222 52.037 -0.250 0.000 0.631 20 A CB -1.984 16.945 19.000 -0.118 0.000 0.822 20 A HN 0.833 nan 8.150 nan 0.000 0.447 21 H N -1.497 117.526 119.070 -0.078 0.000 2.543 21 H HA 0.206 4.762 4.556 -0.000 0.000 0.286 21 H C 1.169 176.434 175.328 -0.105 0.000 1.037 21 H CA 1.174 57.177 56.048 -0.075 0.000 1.250 21 H CB -0.399 29.315 29.762 -0.080 0.000 1.373 21 H HN 0.412 nan 8.280 nan 0.000 0.580 22 L N 0.067 121.159 121.223 -0.218 0.000 2.766 22 L HA 0.270 4.610 4.340 -0.000 0.000 0.242 22 L C 1.391 178.303 176.870 0.069 0.000 1.136 22 L CA -0.051 54.675 54.840 -0.191 0.000 0.933 22 L CB 0.241 42.023 42.059 -0.460 0.000 1.241 22 L HN 0.164 nan 8.230 nan 0.000 0.522 23 R N -0.041 120.466 120.500 0.011 0.000 2.339 23 R HA 0.052 4.392 4.340 -0.000 0.000 0.199 23 R C 0.163 176.539 176.300 0.126 0.000 1.018 23 R CA 0.111 56.240 56.100 0.049 0.000 1.036 23 R CB 0.009 30.302 30.300 -0.012 0.000 0.899 23 R HN 0.111 nan 8.270 nan 0.000 0.473 24 L N 1.482 122.842 121.223 0.229 0.000 2.418 24 L HA 0.055 4.395 4.340 -0.000 0.000 0.265 24 L C 0.281 177.291 176.870 0.234 0.000 1.143 24 L CA 0.102 55.096 54.840 0.256 0.000 0.809 24 L CB 1.018 43.267 42.059 0.317 0.000 1.124 24 L HN 0.018 nan 8.230 nan 0.000 0.456 25 Q N 5.011 124.890 119.800 0.131 0.000 2.286 25 Q HA -0.013 4.327 4.340 -0.000 0.000 0.290 25 Q C -1.509 174.155 176.000 -0.560 0.000 1.049 25 Q CA -1.052 54.654 55.803 -0.162 0.000 0.923 25 Q CB 0.312 28.963 28.738 -0.144 0.000 1.183 25 Q HN 0.449 nan 8.270 nan 0.000 0.383 26 P HA -0.223 nan 4.420 nan 0.000 0.219 26 P C 0.882 177.585 177.300 -0.994 0.000 1.144 26 P CA 1.208 63.188 63.100 -1.866 0.000 0.806 26 P CB 0.106 30.901 31.700 -1.508 0.000 0.771 27 I N -2.252 117.888 120.570 -0.716 0.000 2.614 27 I HA -0.213 3.957 4.170 -0.000 0.000 0.258 27 I C 1.113 176.968 176.117 -0.437 0.000 1.189 27 I CA 1.262 62.223 61.300 -0.566 0.000 1.462 27 I CB -0.008 37.616 38.000 -0.627 0.000 1.092 27 I HN -0.017 nan 8.210 nan 0.000 0.442 28 Y N -1.129 119.094 120.300 -0.128 0.000 2.457 28 Y HA 0.043 4.593 4.550 -0.000 0.000 0.263 28 Y C 0.297 176.299 175.900 0.170 0.000 1.164 28 Y CA -0.984 57.126 58.100 0.018 0.000 1.274 28 Y CB -0.101 38.377 38.460 0.031 0.000 1.097 28 Y HN 0.083 nan 8.280 nan 0.000 0.523 29 W N 2.582 123.911 121.300 0.049 0.000 2.251 29 W HA 0.201 4.861 4.660 -0.000 0.000 0.327 29 W C 0.841 177.381 176.519 0.035 0.000 1.361 29 W CA -1.170 56.190 57.345 0.025 0.000 1.234 29 W CB 0.243 29.678 29.460 -0.043 0.000 1.212 29 W HN -0.041 nan 8.180 nan 0.000 0.557 30 S N 2.417 118.264 115.700 0.246 0.000 2.634 30 S HA 0.246 4.716 4.470 -0.000 0.000 0.261 30 S C 1.376 176.063 174.600 0.144 0.000 1.271 30 S CA -0.463 57.830 58.200 0.154 0.000 0.985 30 S CB 1.222 64.481 63.200 0.099 0.000 0.968 30 S HN 0.484 nan 8.310 nan 0.000 0.568 31 R N 0.799 121.368 120.500 0.115 0.000 2.103 31 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 31 R C 1.119 177.480 176.300 0.102 0.000 1.142 31 R CA 2.543 58.711 56.100 0.114 0.000 0.960 31 R CB -1.165 29.189 30.300 0.090 0.000 0.858 31 R HN 0.804 nan 8.270 nan 0.000 0.439 32 D N 0.092 120.533 120.400 0.068 0.000 2.183 32 D HA -0.099 4.541 4.640 -0.000 0.000 0.203 32 D C 1.256 177.566 176.300 0.017 0.000 0.969 32 D CA 1.333 55.357 54.000 0.040 0.000 0.842 32 D CB -0.186 40.622 40.800 0.013 0.000 0.957 32 D HN 0.298 nan 8.370 nan 0.000 0.484 33 D N 0.087 120.484 120.400 -0.004 0.000 2.117 33 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 33 D C 2.364 178.575 176.300 -0.148 0.000 0.987 33 D CA 0.938 54.858 54.000 -0.133 0.000 0.829 33 D CB -0.311 40.363 40.800 -0.210 0.000 0.961 33 D HN 0.247 nan 8.370 nan 0.000 0.460 34 V N -0.143 119.798 119.914 0.044 0.000 2.515 34 V HA -0.058 4.062 4.120 -0.000 0.000 0.250 34 V C 2.176 178.429 176.094 0.264 0.000 1.058 34 V CA 1.826 64.253 62.300 0.212 0.000 1.064 34 V CB -0.632 31.376 31.823 0.310 0.000 0.675 34 V HN 0.104 nan 8.190 nan 0.000 0.461 35 A N -0.401 122.522 122.820 0.171 0.000 1.902 35 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 35 A C 2.118 179.777 177.584 0.125 0.000 1.181 35 A CA 2.049 54.176 52.037 0.150 0.000 0.623 35 A CB -0.641 18.424 19.000 0.109 0.000 0.818 35 A HN 0.590 nan 8.150 nan 0.000 0.443 36 Q N -1.797 118.058 119.800 0.092 0.000 2.119 36 Q HA -0.137 4.202 4.340 -0.000 0.000 0.201 36 Q C 1.645 177.748 176.000 0.172 0.000 0.972 36 Q CA 1.535 57.398 55.803 0.100 0.000 0.847 36 Q CB -0.434 28.338 28.738 0.056 0.000 0.903 36 Q HN 0.874 nan 8.270 nan 0.000 0.433 37 W N -0.158 121.098 121.300 -0.073 0.000 2.355 37 W HA -0.178 4.482 4.660 -0.000 0.000 0.309 37 W C 1.180 177.817 176.519 0.195 0.000 1.206 37 W CA 0.904 58.241 57.345 -0.013 0.000 1.284 37 W CB -0.376 28.941 29.460 -0.238 0.000 1.145 37 W HN 0.147 nan 8.180 nan 0.000 0.502 38 L N 1.519 122.755 121.223 0.023 0.000 2.012 38 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 38 L C 2.593 179.430 176.870 -0.056 0.000 1.073 38 L CA 2.334 57.092 54.840 -0.137 0.000 0.748 38 L CB -1.694 40.389 42.059 0.041 0.000 0.891 38 L HN 0.070 nan 8.230 nan 0.000 0.431 39 K N -1.876 118.552 120.400 0.047 0.000 2.097 39 K HA -0.254 4.066 4.320 -0.000 0.000 0.206 39 K C 2.238 178.875 176.600 0.061 0.000 1.049 39 K CA 1.535 57.853 56.287 0.052 0.000 0.933 39 K CB -0.360 32.186 32.500 0.076 0.000 0.717 39 K HN 0.354 nan 8.250 nan 0.000 0.442 40 W N 1.039 122.297 121.300 -0.070 0.000 2.378 40 W HA -0.145 4.515 4.660 -0.000 0.000 0.313 40 W C 1.924 178.379 176.519 -0.106 0.000 1.197 40 W CA 2.174 59.475 57.345 -0.073 0.000 1.304 40 W CB -0.516 28.923 29.460 -0.036 0.000 1.148 40 W HN 0.118 nan 8.180 nan 0.000 0.494 41 A N 0.256 122.974 122.820 -0.169 0.000 1.940 41 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 41 A C 1.992 179.456 177.584 -0.200 0.000 1.176 41 A CA 2.072 53.933 52.037 -0.294 0.000 0.631 41 A CB -1.197 17.636 19.000 -0.278 0.000 0.814 41 A HN 0.574 nan 8.150 nan 0.000 0.446 42 E N -0.258 119.842 120.200 -0.167 0.000 2.058 42 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 42 E C 1.965 178.468 176.600 -0.161 0.000 0.997 42 E CA 1.648 57.982 56.400 -0.111 0.000 0.801 42 E CB -0.214 29.445 29.700 -0.069 0.000 0.746 42 E HN 0.641 nan 8.360 nan 0.000 0.450 43 N N 0.207 118.767 118.700 -0.234 0.000 2.171 43 N HA -0.179 4.561 4.740 -0.000 0.000 0.184 43 N C 1.702 176.973 175.510 -0.399 0.000 1.021 43 N CA 1.461 54.357 53.050 -0.256 0.000 0.854 43 N CB -0.068 38.295 38.487 -0.207 0.000 0.994 43 N HN 0.102 nan 8.380 nan 0.000 0.426 44 E N -0.875 118.894 120.200 -0.718 0.000 2.150 44 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 44 E C 0.415 176.436 176.600 -0.966 0.000 0.985 44 E CA 1.256 57.035 56.400 -1.035 0.000 0.814 44 E CB -0.186 28.394 29.700 -1.867 0.000 0.752 44 E HN 0.474 nan 8.360 nan 0.000 0.466 45 F N -0.326 119.414 119.950 -0.351 0.000 2.661 45 F HA 0.350 4.877 4.527 -0.000 0.000 0.306 45 F C 0.455 176.158 175.800 -0.161 0.000 1.094 45 F CA 0.065 57.927 58.000 -0.230 0.000 1.254 45 F CB 0.277 39.144 39.000 -0.223 0.000 1.040 45 F HN -0.250 nan 8.300 nan 0.000 0.562 46 S N 1.380 117.047 115.700 -0.056 0.000 3.631 46 S HA -0.190 4.280 4.470 -0.000 0.000 0.366 46 S C 0.137 174.723 174.600 -0.022 0.000 0.993 46 S CA 0.094 58.264 58.200 -0.049 0.000 1.167 46 S CB -2.037 61.136 63.200 -0.045 0.000 0.909 46 S HN 0.264 nan 8.310 nan 0.000 0.478 47 L N 0.601 121.815 121.223 -0.016 0.000 2.454 47 L HA 0.482 4.822 4.340 -0.000 0.000 0.256 47 L C 1.314 178.165 176.870 -0.031 0.000 1.136 47 L CA -1.064 53.770 54.840 -0.010 0.000 0.804 47 L CB 0.286 42.348 42.059 0.005 0.000 1.181 47 L HN 0.145 nan 8.230 nan 0.000 0.469 48 R N 0.787 121.263 120.500 -0.040 0.000 2.679 48 R HA 0.167 4.507 4.340 -0.000 0.000 0.268 48 R C -2.260 174.027 176.300 -0.022 0.000 1.044 48 R CA -1.635 54.421 56.100 -0.073 0.000 1.105 48 R CB -0.461 29.733 30.300 -0.178 0.000 0.989 48 R HN 0.266 nan 8.270 nan 0.000 0.447 49 P HA 0.013 nan 4.420 nan 0.000 0.261 49 P C -0.322 176.998 177.300 0.034 0.000 1.183 49 P CA 0.417 63.517 63.100 0.001 0.000 0.761 49 P CB 0.345 32.042 31.700 -0.004 0.000 0.785 50 I N 2.690 123.286 120.570 0.042 0.000 2.331 50 I HA 0.196 4.366 4.170 -0.000 0.000 0.292 50 I C 0.775 176.935 176.117 0.071 0.000 0.998 50 I CA -0.696 60.650 61.300 0.076 0.000 1.267 50 I CB 0.746 38.801 38.000 0.091 0.000 1.386 50 I HN 0.327 nan 8.210 nan 0.000 0.476 51 D N 3.684 124.127 120.400 0.071 0.000 2.443 51 D HA 0.039 4.679 4.640 -0.000 0.000 0.239 51 D C 1.073 177.423 176.300 0.083 0.000 1.136 51 D CA 0.333 54.368 54.000 0.059 0.000 0.879 51 D CB 1.138 41.961 40.800 0.038 0.000 1.195 51 D HN 0.449 nan 8.370 nan 0.000 0.443 52 S N 2.220 117.964 115.700 0.072 0.000 2.442 52 S HA -0.122 4.348 4.470 -0.000 0.000 0.236 52 S C 0.919 175.580 174.600 0.101 0.000 1.007 52 S CA 0.602 58.856 58.200 0.089 0.000 0.965 52 S CB -0.191 63.048 63.200 0.065 0.000 0.773 52 S HN 0.535 nan 8.310 nan 0.000 0.504 53 N N 0.767 119.510 118.700 0.072 0.000 2.276 53 N HA 0.144 4.883 4.740 -0.000 0.000 0.212 53 N C 0.879 176.406 175.510 0.029 0.000 1.127 53 N CA 0.193 53.277 53.050 0.056 0.000 0.834 53 N CB -0.079 38.426 38.487 0.031 0.000 1.014 53 N HN 0.246 nan 8.380 nan 0.000 0.491 54 T N -0.661 113.923 114.554 0.050 0.000 2.857 54 T HA 0.052 4.402 4.350 -0.000 0.000 0.266 54 T C 0.231 174.741 174.700 -0.317 0.000 1.048 54 T CA 0.990 63.034 62.100 -0.093 0.000 1.139 54 T CB -0.098 68.781 68.868 0.019 0.000 0.874 54 T HN 0.169 nan 8.240 nan 0.000 0.455 55 F N 1.665 121.644 119.950 0.047 0.000 2.531 55 F HA 0.349 4.876 4.527 -0.000 0.000 0.333 55 F C 0.046 175.886 175.800 0.066 0.000 1.292 55 F CA -0.923 57.106 58.000 0.049 0.000 1.184 55 F CB 0.502 39.554 39.000 0.086 0.000 1.426 55 F HN -0.051 nan 8.300 nan 0.000 0.559 56 E N 4.804 125.086 120.200 0.137 0.000 1.999 56 E HA 0.264 4.614 4.350 -0.000 0.000 0.296 56 E C -0.047 176.619 176.600 0.110 0.000 1.187 56 E CA -0.071 56.395 56.400 0.111 0.000 1.229 56 E CB 0.167 29.903 29.700 0.061 0.000 1.131 56 E HN 0.580 nan 8.360 nan 0.000 0.478 57 M N -0.532 119.157 119.600 0.148 0.000 2.790 57 M HA 0.352 4.832 4.480 -0.000 0.000 0.272 57 M C -1.383 175.006 176.300 0.148 0.000 1.168 57 M CA -1.342 54.037 55.300 0.132 0.000 0.829 57 M CB 1.330 34.011 32.600 0.135 0.000 1.675 57 M HN -0.020 nan 8.290 nan 0.000 0.505 58 N N 0.849 119.622 118.700 0.122 0.000 2.405 58 N HA 0.505 5.245 4.740 -0.000 0.000 0.269 58 N C 0.876 176.465 175.510 0.132 0.000 1.249 58 N CA 0.137 53.268 53.050 0.135 0.000 0.974 58 N CB 0.041 38.594 38.487 0.109 0.000 1.204 58 N HN 0.887 nan 8.380 nan 0.000 0.565 59 G N -0.411 108.475 108.800 0.143 0.000 2.442 59 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 59 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 59 G C 1.190 176.052 174.900 -0.062 0.000 1.141 59 G CA 0.633 45.755 45.100 0.037 0.000 0.763 59 G HN 0.630 nan 8.290 nan 0.000 0.554 60 K N 0.440 120.815 120.400 -0.041 0.000 2.103 60 K HA -0.015 4.305 4.320 -0.000 0.000 0.207 60 K C 2.869 179.461 176.600 -0.013 0.000 1.048 60 K CA 1.095 57.349 56.287 -0.055 0.000 0.930 60 K CB -0.169 32.311 32.500 -0.033 0.000 0.716 60 K HN 0.303 nan 8.250 nan 0.000 0.444 61 A N 1.255 124.092 122.820 0.029 0.000 1.970 61 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 61 A C 1.984 179.620 177.584 0.088 0.000 1.170 61 A CA 0.596 52.667 52.037 0.057 0.000 0.645 61 A CB -0.354 18.689 19.000 0.072 0.000 0.816 61 A HN 0.195 nan 8.150 nan 0.000 0.447 62 L N -0.220 121.058 121.223 0.092 0.000 2.083 62 L HA -0.081 4.258 4.340 -0.000 0.000 0.209 62 L C 1.991 178.951 176.870 0.150 0.000 1.083 62 L CA 1.538 56.460 54.840 0.136 0.000 0.752 62 L CB -0.475 41.635 42.059 0.086 0.000 0.899 62 L HN 0.428 nan 8.230 nan 0.000 0.433 63 L N -0.865 120.378 121.223 0.033 0.000 2.552 63 L HA -0.141 4.198 4.340 -0.000 0.000 0.227 63 L C 2.276 179.186 176.870 0.066 0.000 1.146 63 L CA 0.161 55.005 54.840 0.005 0.000 0.858 63 L CB -0.120 41.875 42.059 -0.107 0.000 0.969 63 L HN 0.281 nan 8.230 nan 0.000 0.451 64 L N -0.668 120.611 121.223 0.092 0.000 2.307 64 L HA 0.032 4.372 4.340 -0.000 0.000 0.211 64 L C 0.976 177.928 176.870 0.137 0.000 1.099 64 L CA 0.072 54.964 54.840 0.087 0.000 0.816 64 L CB 0.072 42.166 42.059 0.059 0.000 0.952 64 L HN 0.160 nan 8.230 nan 0.000 0.455 65 L N 0.459 121.812 121.223 0.217 0.000 2.453 65 L HA 0.048 4.388 4.340 -0.000 0.000 0.272 65 L C 0.459 177.560 176.870 0.385 0.000 1.182 65 L CA 0.001 55.020 54.840 0.297 0.000 0.858 65 L CB 0.579 42.875 42.059 0.396 0.000 1.120 65 L HN 0.098 nan 8.230 nan 0.000 0.474 66 T N 1.953 116.659 114.554 0.253 0.000 2.824 66 T HA 0.064 4.414 4.350 -0.000 0.000 0.277 66 T C 1.081 175.800 174.700 0.032 0.000 0.975 66 T CA -0.715 61.458 62.100 0.122 0.000 0.966 66 T CB 1.497 70.385 68.868 0.033 0.000 1.054 66 T HN 0.559 nan 8.240 nan 0.000 0.533 67 K N 0.413 120.529 120.400 -0.474 0.000 2.097 67 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 67 K C 2.216 178.763 176.600 -0.089 0.000 1.049 67 K CA 1.422 57.315 56.287 -0.656 0.000 0.933 67 K CB -0.021 31.955 32.500 -0.874 0.000 0.717 67 K HN 0.690 nan 8.250 nan 0.000 0.442 68 E N 0.398 120.572 120.200 -0.044 0.000 2.118 68 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 68 E C 1.141 177.816 176.600 0.124 0.000 0.992 68 E CA 1.623 58.046 56.400 0.039 0.000 0.804 68 E CB 0.077 29.782 29.700 0.008 0.000 0.741 68 E HN 0.333 nan 8.360 nan 0.000 0.458 69 D N -0.238 120.250 120.400 0.146 0.000 2.117 69 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 69 D C 1.705 178.143 176.300 0.230 0.000 0.982 69 D CA 0.858 54.951 54.000 0.154 0.000 0.828 69 D CB -0.468 40.412 40.800 0.132 0.000 0.967 69 D HN 0.237 nan 8.370 nan 0.000 0.464 70 F N 1.294 121.371 119.950 0.213 0.000 2.134 70 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 70 F C 2.585 178.519 175.800 0.224 0.000 1.097 70 F CA 1.127 59.330 58.000 0.338 0.000 1.264 70 F CB 0.002 39.222 39.000 0.367 0.000 1.001 70 F HN -0.160 nan 8.300 nan 0.000 0.479 71 R N -1.166 119.527 120.500 0.321 0.000 2.081 71 R HA -0.223 4.116 4.340 -0.000 0.000 0.235 71 R C 2.112 178.489 176.300 0.128 0.000 1.131 71 R CA 1.790 57.999 56.100 0.183 0.000 0.960 71 R CB -0.909 29.462 30.300 0.118 0.000 0.856 71 R HN 0.352 nan 8.270 nan 0.000 0.436 72 Y N 1.564 121.878 120.300 0.023 0.000 2.200 72 Y HA -0.159 4.391 4.550 -0.000 0.000 0.290 72 Y C 2.234 178.091 175.900 -0.072 0.000 1.137 72 Y CA 1.507 59.590 58.100 -0.030 0.000 1.163 72 Y CB 0.084 38.523 38.460 -0.034 0.000 0.988 72 Y HN -0.127 nan 8.280 nan 0.000 0.518 73 R N -0.951 119.578 120.500 0.049 0.000 2.115 73 R HA 0.001 4.341 4.340 -0.000 0.000 0.226 73 R C 0.616 176.833 176.300 -0.139 0.000 1.100 73 R CA 1.135 57.136 56.100 -0.165 0.000 0.980 73 R CB -0.039 29.959 30.300 -0.504 0.000 0.875 73 R HN 0.097 nan 8.270 nan 0.000 0.445 74 S N 0.306 116.010 115.700 0.007 0.000 2.395 74 S HA 0.287 4.757 4.470 -0.000 0.000 0.207 74 S C -2.269 172.348 174.600 0.028 0.000 1.454 74 S CA -1.729 56.513 58.200 0.070 0.000 1.211 74 S CB 1.176 64.523 63.200 0.245 0.000 1.093 74 S HN -0.154 nan 8.310 nan 0.000 0.472 75 P HA -0.076 nan 4.420 nan 0.000 0.218 75 P C 0.518 177.706 177.300 -0.188 0.000 1.148 75 P CA 1.383 64.362 63.100 -0.203 0.000 0.822 75 P CB 0.036 31.509 31.700 -0.377 0.000 0.784 76 H N -2.636 116.449 119.070 0.026 0.000 2.465 76 H HA 0.212 4.768 4.556 -0.000 0.000 0.289 76 H C 1.154 176.504 175.328 0.037 0.000 1.022 76 H CA 1.073 57.136 56.048 0.024 0.000 1.340 76 H CB 0.276 30.046 29.762 0.013 0.000 1.437 76 H HN 0.013 nan 8.280 nan 0.000 0.539 77 S N -0.906 114.896 115.700 0.169 0.000 2.787 77 S HA 0.116 4.586 4.470 -0.000 0.000 0.255 77 S C 2.026 176.728 174.600 0.170 0.000 1.051 77 S CA 0.213 58.491 58.200 0.130 0.000 1.124 77 S CB 1.011 64.273 63.200 0.103 0.000 1.104 77 S HN 0.559 nan 8.310 nan 0.000 0.623 78 G N 3.621 112.560 108.800 0.230 0.000 2.529 78 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.219 78 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.219 78 G C 1.174 176.273 174.900 0.332 0.000 1.177 78 G CA 1.778 47.109 45.100 0.385 0.000 0.773 78 G HN 0.641 nan 8.290 nan 0.000 0.573 79 D N 1.053 121.560 120.400 0.179 0.000 2.117 79 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 79 D C 2.084 178.435 176.300 0.085 0.000 0.987 79 D CA 1.569 55.634 54.000 0.108 0.000 0.829 79 D CB -0.737 40.098 40.800 0.059 0.000 0.961 79 D HN 0.442 nan 8.370 nan 0.000 0.460 80 E N 0.247 120.472 120.200 0.041 0.000 2.051 80 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 80 E C 1.957 178.519 176.600 -0.064 0.000 0.991 80 E CA 0.730 57.093 56.400 -0.062 0.000 0.799 80 E CB -0.517 29.110 29.700 -0.122 0.000 0.748 80 E HN 0.187 nan 8.360 nan 0.000 0.449 81 L N 0.135 121.383 121.223 0.043 0.000 2.042 81 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 81 L C 2.394 179.351 176.870 0.144 0.000 1.076 81 L CA 1.983 56.904 54.840 0.134 0.000 0.749 81 L CB -1.488 40.762 42.059 0.318 0.000 0.893 81 L HN 0.354 nan 8.230 nan 0.000 0.432 82 Y N 0.480 120.591 120.300 -0.315 0.000 2.145 82 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 82 Y C 2.491 178.236 175.900 -0.259 0.000 1.145 82 Y CA 1.715 59.368 58.100 -0.745 0.000 1.148 82 Y CB 0.127 38.115 38.460 -0.786 0.000 0.981 82 Y HN 0.202 nan 8.280 nan 0.000 0.507 83 E N 0.414 120.601 120.200 -0.023 0.000 2.150 83 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 83 E C 2.348 178.976 176.600 0.048 0.000 0.985 83 E CA 0.901 57.309 56.400 0.013 0.000 0.814 83 E CB -0.516 29.229 29.700 0.076 0.000 0.752 83 E HN 0.564 nan 8.360 nan 0.000 0.466 84 L N 0.475 121.713 121.223 0.025 0.000 2.017 84 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 84 L C 2.434 179.453 176.870 0.248 0.000 1.073 84 L CA 0.909 55.833 54.840 0.140 0.000 0.745 84 L CB -0.177 42.003 42.059 0.201 0.000 0.894 84 L HN 0.165 nan 8.230 nan 0.000 0.432 85 L N -0.186 121.138 121.223 0.168 0.000 2.046 85 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 85 L C 2.621 179.386 176.870 -0.175 0.000 1.077 85 L CA 1.658 56.469 54.840 -0.049 0.000 0.747 85 L CB -0.619 41.305 42.059 -0.225 0.000 0.896 85 L HN 0.302 nan 8.230 nan 0.000 0.432 86 Q N -0.979 118.672 119.800 -0.247 0.000 2.170 86 Q HA -0.190 4.150 4.340 -0.000 0.000 0.203 86 Q C 2.254 178.176 176.000 -0.130 0.000 0.976 86 Q CA 1.664 57.321 55.803 -0.243 0.000 0.858 86 Q CB -0.646 27.924 28.738 -0.281 0.000 0.907 86 Q HN 0.695 nan 8.270 nan 0.000 0.433 87 H N -0.118 118.909 119.070 -0.072 0.000 2.395 87 H HA 0.054 4.609 4.556 -0.000 0.000 0.299 87 H C 2.207 177.538 175.328 0.005 0.000 1.070 87 H CA 0.823 56.866 56.048 -0.009 0.000 1.356 87 H CB 0.234 30.023 29.762 0.044 0.000 1.401 87 H HN 0.190 nan 8.280 nan 0.000 0.524 88 I N 0.764 121.411 120.570 0.128 0.000 2.179 88 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 88 I C 2.356 178.441 176.117 -0.053 0.000 1.088 88 I CA 0.950 62.287 61.300 0.062 0.000 1.357 88 I CB -0.186 37.860 38.000 0.075 0.000 1.051 88 I HN 0.134 nan 8.210 nan 0.000 0.409 89 L N 0.221 121.367 121.223 -0.129 0.000 2.083 89 L HA -0.202 4.137 4.340 -0.000 0.000 0.209 89 L C 2.615 179.412 176.870 -0.121 0.000 1.083 89 L CA 1.057 55.796 54.840 -0.167 0.000 0.752 89 L CB -0.599 41.333 42.059 -0.212 0.000 0.899 89 L HN 0.171 nan 8.230 nan 0.000 0.433 90 K N 0.354 120.687 120.400 -0.112 0.000 2.057 90 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 90 K C 1.059 177.621 176.600 -0.063 0.000 1.050 90 K CA 0.952 57.173 56.287 -0.109 0.000 0.935 90 K CB -0.024 32.373 32.500 -0.171 0.000 0.715 90 K HN 0.401 nan 8.250 nan 0.000 0.439 91 Q N 0.000 119.782 119.800 -0.030 0.000 0.000 91 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 91 Q CA 0.000 55.802 55.803 -0.002 0.000 0.000 91 Q CB 0.000 28.759 28.738 0.035 0.000 0.000 91 Q HN 0.000 nan 8.270 nan 0.000 0.000