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 1uuj_1_B DATA FIRST_RESID 2 DATA SEQUENCE VLSQRQRDEL NRAIADYLRS NGYEEAYSVF KKEAELDXNE ELDKKYAGLL DATA SEQUENCE EKKWTSVIRL QKKVXELESK LNEA 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 2 V HA 0.000 nan 4.120 nan 0.000 0.000 2 V C 0.000 176.105 176.094 0.019 0.000 0.000 2 V CA 0.000 62.309 62.300 0.015 0.000 0.000 2 V CB 0.000 31.831 31.823 0.013 0.000 0.000 3 L N 2.914 124.150 121.223 0.022 0.000 2.295 3 L HA 0.646 4.985 4.340 -0.002 0.000 0.285 3 L C 0.761 177.645 176.870 0.024 0.000 1.035 3 L CA -0.216 54.640 54.840 0.027 0.000 0.806 3 L CB 2.082 44.161 42.059 0.033 0.000 1.214 3 L HN 0.927 nan 8.230 nan 0.000 0.426 4 S N 1.235 116.949 115.700 0.024 0.000 2.589 4 S HA 0.024 4.492 4.470 -0.002 0.000 0.265 4 S C 0.729 175.343 174.600 0.023 0.000 1.342 4 S CA -0.436 57.777 58.200 0.021 0.000 1.005 4 S CB 1.234 64.447 63.200 0.022 0.000 0.909 4 S HN 0.650 nan 8.310 nan 0.000 0.555 5 Q N 1.390 121.202 119.800 0.019 0.000 2.135 5 Q HA -0.179 4.160 4.340 -0.002 0.000 0.204 5 Q C 2.392 178.406 176.000 0.024 0.000 0.981 5 Q CA 2.265 58.078 55.803 0.017 0.000 0.856 5 Q CB -0.430 28.314 28.738 0.010 0.000 0.902 5 Q HN 0.904 nan 8.270 nan 0.000 0.425 6 R N -0.593 119.924 120.500 0.029 0.000 2.073 6 R HA -0.161 4.178 4.340 -0.002 0.000 0.234 6 R C 2.107 178.439 176.300 0.054 0.000 1.134 6 R CA 1.687 57.811 56.100 0.040 0.000 0.952 6 R CB -0.655 29.669 30.300 0.039 0.000 0.850 6 R HN 0.292 nan 8.270 nan 0.000 0.433 7 Q N 0.299 120.128 119.800 0.049 0.000 2.124 7 Q HA -0.129 4.210 4.340 -0.002 0.000 0.202 7 Q C 2.337 178.375 176.000 0.063 0.000 0.977 7 Q CA 1.777 57.615 55.803 0.058 0.000 0.850 7 Q CB -0.139 28.627 28.738 0.048 0.000 0.901 7 Q HN 0.408 nan 8.270 nan 0.000 0.429 8 R N 0.573 121.103 120.500 0.050 0.000 2.073 8 R HA -0.138 4.201 4.340 -0.002 0.000 0.229 8 R C 1.351 177.680 176.300 0.048 0.000 1.120 8 R CA 1.547 57.677 56.100 0.050 0.000 0.967 8 R CB 0.124 30.446 30.300 0.036 0.000 0.862 8 R HN 0.198 nan 8.270 nan 0.000 0.436 9 D N 0.459 120.879 120.400 0.034 0.000 2.144 9 D HA -0.142 4.497 4.640 -0.002 0.000 0.200 9 D C 1.639 177.954 176.300 0.026 0.000 0.978 9 D CA 1.214 55.221 54.000 0.011 0.000 0.833 9 D CB -0.056 40.749 40.800 0.007 0.000 0.961 9 D HN 0.421 nan 8.370 nan 0.000 0.470 10 E N 0.131 120.386 120.200 0.091 0.000 2.072 10 E HA -0.144 4.205 4.350 -0.002 0.000 0.191 10 E C 2.088 178.784 176.600 0.161 0.000 0.985 10 E CA 0.289 56.804 56.400 0.191 0.000 0.801 10 E CB -0.063 29.773 29.700 0.227 0.000 0.750 10 E HN 0.094 nan 8.360 nan 0.000 0.452 11 L N 1.904 123.202 121.223 0.123 0.000 2.017 11 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 11 L C 1.593 178.537 176.870 0.123 0.000 1.073 11 L CA 1.811 56.721 54.840 0.118 0.000 0.745 11 L CB -0.551 41.565 42.059 0.096 0.000 0.894 11 L HN -0.003 nan 8.230 nan 0.000 0.432 12 N N -0.041 118.735 118.700 0.128 0.000 2.188 12 N HA -0.133 4.606 4.740 -0.002 0.000 0.184 12 N C 1.940 177.549 175.510 0.165 0.000 1.018 12 N CA 1.314 54.505 53.050 0.234 0.000 0.858 12 N CB -0.265 38.314 38.487 0.153 0.000 0.989 12 N HN 0.394 nan 8.380 nan 0.000 0.426 13 R N 0.543 121.008 120.500 -0.057 0.000 2.096 13 R HA 0.014 4.353 4.340 -0.002 0.000 0.235 13 R C 2.111 178.341 176.300 -0.117 0.000 1.127 13 R CA 1.277 57.214 56.100 -0.272 0.000 0.968 13 R CB -0.268 29.482 30.300 -0.915 0.000 0.861 13 R HN 0.190 nan 8.270 nan 0.000 0.440 14 A N 1.073 123.921 122.820 0.047 0.000 1.898 14 A HA -0.124 4.195 4.320 -0.002 0.000 0.216 14 A C 2.119 179.811 177.584 0.180 0.000 1.181 14 A CA 1.119 53.279 52.037 0.206 0.000 0.620 14 A CB -0.398 18.745 19.000 0.239 0.000 0.819 14 A HN 0.171 nan 8.150 nan 0.000 0.442 15 I N -0.247 120.407 120.570 0.140 0.000 2.179 15 I HA -0.287 3.882 4.170 -0.002 0.000 0.242 15 I C 3.019 179.262 176.117 0.211 0.000 1.088 15 I CA 1.032 62.383 61.300 0.085 0.000 1.357 15 I CB -0.398 37.553 38.000 -0.082 0.000 1.051 15 I HN 0.362 nan 8.210 nan 0.000 0.409 16 A N 0.726 123.743 122.820 0.329 0.000 1.873 16 A HA -0.364 3.955 4.320 -0.002 0.000 0.218 16 A C 1.992 179.824 177.584 0.413 0.000 1.193 16 A CA 2.611 54.915 52.037 0.445 0.000 0.629 16 A CB -1.033 18.182 19.000 0.357 0.000 0.826 16 A HN 0.548 nan 8.150 nan 0.000 0.447 17 D N -2.257 118.308 120.400 0.274 0.000 2.104 17 D HA -0.257 4.382 4.640 -0.002 0.000 0.194 17 D C 1.786 178.170 176.300 0.141 0.000 0.994 17 D CA 1.722 55.832 54.000 0.183 0.000 0.830 17 D CB -0.306 40.614 40.800 0.199 0.000 0.959 17 D HN 0.558 nan 8.370 nan 0.000 0.452 18 Y N 0.609 120.951 120.300 0.069 0.000 2.165 18 Y HA -0.165 4.384 4.550 -0.002 0.000 0.286 18 Y C 1.941 177.854 175.900 0.022 0.000 1.155 18 Y CA 1.583 59.698 58.100 0.026 0.000 1.164 18 Y CB -0.197 38.272 38.460 0.014 0.000 0.978 18 Y HN 0.054 nan 8.280 nan 0.000 0.513 19 L N -0.149 121.204 121.223 0.218 0.000 2.017 19 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 19 L C 2.732 179.593 176.870 -0.016 0.000 1.073 19 L CA 1.804 56.770 54.840 0.209 0.000 0.745 19 L CB -0.599 41.666 42.059 0.343 0.000 0.894 19 L HN 0.157 nan 8.230 nan 0.000 0.432 20 R N 0.365 120.817 120.500 -0.080 0.000 2.081 20 R HA -0.184 4.155 4.340 -0.002 0.000 0.235 20 R C 2.628 178.750 176.300 -0.296 0.000 1.131 20 R CA 1.813 57.722 56.100 -0.319 0.000 0.960 20 R CB -0.206 29.710 30.300 -0.640 0.000 0.856 20 R HN 0.440 nan 8.270 nan 0.000 0.436 21 S N 0.163 115.701 115.700 -0.270 0.000 2.382 21 S HA -0.083 4.386 4.470 -0.002 0.000 0.228 21 S C 1.455 175.834 174.600 -0.368 0.000 1.027 21 S CA 1.206 59.246 58.200 -0.267 0.000 0.991 21 S CB -0.315 62.778 63.200 -0.178 0.000 0.823 21 S HN 0.427 nan 8.310 nan 0.000 0.469 22 N N 1.251 119.616 118.700 -0.558 0.000 2.398 22 N HA 0.142 4.880 4.740 -0.002 0.000 0.188 22 N C 1.178 176.159 175.510 -0.882 0.000 1.122 22 N CA 0.787 53.374 53.050 -0.772 0.000 0.866 22 N CB 0.356 38.209 38.487 -1.058 0.000 0.970 22 N HN 0.733 nan 8.380 nan 0.000 0.462 23 G N 0.795 109.239 108.800 -0.592 0.000 2.141 23 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.242 23 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.242 23 G C -0.517 174.247 174.900 -0.227 0.000 0.982 23 G CA -0.328 44.551 45.100 -0.369 0.000 0.662 23 G HN 0.314 nan 8.290 nan 0.000 0.527 24 Y N 0.949 121.211 120.300 -0.062 0.000 2.735 24 Y HA 0.476 5.025 4.550 -0.002 0.000 0.354 24 Y C 1.521 177.448 175.900 0.045 0.000 1.288 24 Y CA -0.823 57.273 58.100 -0.007 0.000 1.836 24 Y CB 0.197 38.657 38.460 -0.001 0.000 1.920 24 Y HN 0.383 nan 8.280 nan 0.000 0.438 25 E N 1.094 121.383 120.200 0.149 0.000 2.106 25 E HA -0.188 4.161 4.350 -0.002 0.000 0.192 25 E C 1.990 178.716 176.600 0.210 0.000 0.984 25 E CA 1.421 57.905 56.400 0.140 0.000 0.806 25 E CB 0.199 29.929 29.700 0.050 0.000 0.750 25 E HN 0.668 nan 8.360 nan 0.000 0.458 26 E N -0.532 119.763 120.200 0.159 0.000 2.047 26 E HA -0.174 4.175 4.350 -0.002 0.000 0.191 26 E C 1.941 178.625 176.600 0.141 0.000 0.987 26 E CA 0.939 57.416 56.400 0.129 0.000 0.799 26 E CB -0.202 29.548 29.700 0.084 0.000 0.752 26 E HN 0.326 nan 8.360 nan 0.000 0.449 27 A N 0.535 123.447 122.820 0.153 0.000 1.908 27 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 27 A C 2.058 179.772 177.584 0.217 0.000 1.181 27 A CA 1.643 53.764 52.037 0.140 0.000 0.627 27 A CB -1.002 18.052 19.000 0.091 0.000 0.818 27 A HN 0.600 nan 8.150 nan 0.000 0.445 28 Y N 0.735 121.120 120.300 0.143 0.000 2.128 28 Y HA -0.203 4.346 4.550 -0.001 0.000 0.284 28 Y C 2.864 178.851 175.900 0.144 0.000 1.154 28 Y CA 1.883 60.081 58.100 0.162 0.000 1.149 28 Y CB -0.693 37.833 38.460 0.111 0.000 0.976 28 Y HN 0.302 nan 8.280 nan 0.000 0.505 29 S N -0.726 115.033 115.700 0.097 0.000 2.353 29 S HA -0.199 4.269 4.470 -0.002 0.000 0.222 29 S C 2.072 176.638 174.600 -0.055 0.000 1.035 29 S CA 1.860 60.046 58.200 -0.024 0.000 1.025 29 S CB -0.928 62.323 63.200 0.085 0.000 0.902 29 S HN 0.336 nan 8.310 nan 0.000 0.440 30 V N 1.155 121.085 119.914 0.028 0.000 2.343 30 V HA -0.093 4.026 4.120 -0.002 0.000 0.247 30 V C 2.065 178.184 176.094 0.041 0.000 1.051 30 V CA 2.069 64.388 62.300 0.032 0.000 1.036 30 V CB -0.857 31.002 31.823 0.060 0.000 0.654 30 V HN 0.634 nan 8.190 nan 0.000 0.451 31 F N 1.326 121.224 119.950 -0.087 0.000 2.146 31 F HA -0.115 4.412 4.527 -0.001 0.000 0.298 31 F C 2.405 178.120 175.800 -0.142 0.000 1.096 31 F CA 2.072 60.019 58.000 -0.089 0.000 1.275 31 F CB -0.350 38.617 39.000 -0.055 0.000 1.008 31 F HN 0.031 nan 8.300 nan 0.000 0.480 32 K N 0.497 120.696 120.400 -0.335 0.000 2.063 32 K HA -0.212 4.106 4.320 -0.002 0.000 0.208 32 K C 2.079 178.482 176.600 -0.329 0.000 1.048 32 K CA 1.763 57.787 56.287 -0.438 0.000 0.928 32 K CB -0.096 32.106 32.500 -0.497 0.000 0.713 32 K HN 0.242 nan 8.250 nan 0.000 0.442 33 K N 0.375 120.641 120.400 -0.224 0.000 2.025 33 K HA -0.119 4.200 4.320 -0.002 0.000 0.207 33 K C 2.114 178.616 176.600 -0.163 0.000 1.049 33 K CA 1.564 57.756 56.287 -0.158 0.000 0.933 33 K CB -0.028 32.414 32.500 -0.096 0.000 0.714 33 K HN 0.238 nan 8.250 nan 0.000 0.438 34 E N 0.174 120.275 120.200 -0.164 0.000 2.153 34 E HA -0.136 4.213 4.350 -0.002 0.000 0.194 34 E C 1.544 178.022 176.600 -0.204 0.000 0.988 34 E CA 0.964 57.284 56.400 -0.133 0.000 0.811 34 E CB 0.068 29.738 29.700 -0.050 0.000 0.746 34 E HN 0.304 nan 8.360 nan 0.000 0.466 35 A N 0.512 123.093 122.820 -0.398 0.000 2.275 35 A HA 0.008 4.327 4.320 -0.002 0.000 0.212 35 A C 0.021 177.425 177.584 -0.300 0.000 1.201 35 A CA -0.001 51.776 52.037 -0.434 0.000 0.843 35 A CB -0.076 18.388 19.000 -0.892 0.000 0.873 35 A HN 0.226 nan 8.150 nan 0.000 0.492 36 E N -0.497 119.553 120.200 -0.250 0.000 2.210 36 E HA -0.191 4.158 4.350 -0.002 0.000 0.201 36 E C -0.944 175.552 176.600 -0.173 0.000 1.339 36 E CA 0.292 56.587 56.400 -0.175 0.000 0.699 36 E CB -1.772 27.856 29.700 -0.119 0.000 1.126 36 E HN 0.606 nan 8.360 nan 0.000 0.355 37 L N 1.391 122.479 121.223 -0.224 0.000 2.264 37 L HA 0.356 4.695 4.340 -0.002 0.000 0.289 37 L C 0.584 177.366 176.870 -0.147 0.000 1.044 37 L CA -0.548 54.173 54.840 -0.199 0.000 0.807 37 L CB 0.829 42.734 42.059 -0.255 0.000 1.192 37 L HN 0.063 nan 8.230 nan 0.000 0.425 41 E N -0.970 119.267 120.200 0.062 0.000 2.268 41 E HA -0.171 4.177 4.350 -0.002 0.000 0.195 41 E C 0.627 177.259 176.600 0.054 0.000 0.995 41 E CA 1.203 57.633 56.400 0.051 0.000 0.836 41 E CB 0.032 29.749 29.700 0.028 0.000 0.763 41 E HN 0.589 nan 8.360 nan 0.000 0.491 42 E N 1.551 121.782 120.200 0.053 0.000 2.028 42 E HA -0.078 4.271 4.350 -0.002 0.000 0.190 42 E C 2.071 178.717 176.600 0.076 0.000 0.984 42 E CA 0.824 57.256 56.400 0.053 0.000 0.800 42 E CB -0.342 29.384 29.700 0.042 0.000 0.758 42 E HN 0.318 nan 8.360 nan 0.000 0.448 43 L N 0.713 121.992 121.223 0.094 0.000 2.079 43 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 43 L C 1.865 178.872 176.870 0.228 0.000 1.081 43 L CA 2.197 57.125 54.840 0.147 0.000 0.752 43 L CB -0.429 41.712 42.059 0.136 0.000 0.896 43 L HN 0.278 nan 8.230 nan 0.000 0.433 44 D N -0.113 120.396 120.400 0.182 0.000 2.182 44 D HA -0.248 4.391 4.640 -0.002 0.000 0.201 44 D C 2.080 178.497 176.300 0.195 0.000 0.986 44 D CA 1.338 55.465 54.000 0.212 0.000 0.847 44 D CB 0.126 41.003 40.800 0.128 0.000 0.942 44 D HN 0.226 nan 8.370 nan 0.000 0.467 45 K N -0.108 120.363 120.400 0.119 0.000 2.113 45 K HA -0.183 4.136 4.320 -0.002 0.000 0.208 45 K C 2.000 178.627 176.600 0.045 0.000 1.047 45 K CA 1.291 57.619 56.287 0.068 0.000 0.928 45 K CB -0.051 32.474 32.500 0.042 0.000 0.716 45 K HN 0.237 nan 8.250 nan 0.000 0.446 46 K N -0.510 119.912 120.400 0.036 0.000 2.365 46 K HA -0.108 4.211 4.320 -0.002 0.000 0.199 46 K C 1.026 177.438 176.600 -0.312 0.000 1.045 46 K CA 1.012 57.218 56.287 -0.135 0.000 0.962 46 K CB 0.086 32.471 32.500 -0.192 0.000 0.759 46 K HN 0.218 nan 8.250 nan 0.000 0.469 47 Y N 0.053 120.382 120.300 0.048 0.000 2.481 47 Y HA 0.306 4.855 4.550 -0.001 0.000 0.247 47 Y C 0.530 176.467 175.900 0.062 0.000 1.151 47 Y CA -0.782 57.355 58.100 0.062 0.000 1.238 47 Y CB 0.576 39.083 38.460 0.079 0.000 1.179 47 Y HN -0.116 nan 8.280 nan 0.000 0.524 48 A N 0.425 123.328 122.820 0.138 0.000 2.492 48 A HA 0.433 4.752 4.320 -0.002 0.000 0.254 48 A C 1.614 179.249 177.584 0.084 0.000 1.091 48 A CA 0.735 52.832 52.037 0.099 0.000 0.768 48 A CB -0.743 18.290 19.000 0.056 0.000 1.028 48 A HN 0.890 nan 8.150 nan 0.000 0.498 49 G N 1.299 110.157 108.800 0.097 0.000 2.175 49 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.265 49 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.265 49 G C 0.784 175.755 174.900 0.118 0.000 0.979 49 G CA 0.815 45.973 45.100 0.097 0.000 0.663 49 G HN 1.492 nan 8.290 nan 0.000 0.533 50 L N -0.151 121.154 121.223 0.137 0.000 2.056 50 L HA 0.303 4.642 4.340 -0.002 0.000 0.207 50 L C 2.490 179.447 176.870 0.145 0.000 1.078 50 L CA 2.652 57.568 54.840 0.127 0.000 0.749 50 L CB -0.496 41.644 42.059 0.135 0.000 0.901 50 L HN 0.331 nan 8.230 nan 0.000 0.433 51 L N -0.261 121.061 121.223 0.165 0.000 2.046 51 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 51 L C 2.419 179.367 176.870 0.130 0.000 1.077 51 L CA 1.790 56.702 54.840 0.120 0.000 0.747 51 L CB -0.621 41.461 42.059 0.038 0.000 0.896 51 L HN 0.382 nan 8.230 nan 0.000 0.432 52 E N -0.674 119.620 120.200 0.157 0.000 2.110 52 E HA -0.282 4.067 4.350 -0.002 0.000 0.193 52 E C 2.125 178.839 176.600 0.191 0.000 0.988 52 E CA 1.296 57.801 56.400 0.174 0.000 0.804 52 E CB -0.116 29.692 29.700 0.180 0.000 0.745 52 E HN 0.450 nan 8.360 nan 0.000 0.458 53 K N 1.432 121.920 120.400 0.146 0.000 2.026 53 K HA -0.242 4.077 4.320 -0.002 0.000 0.208 53 K C 2.177 178.849 176.600 0.120 0.000 1.048 53 K CA 1.600 57.956 56.287 0.115 0.000 0.929 53 K CB 0.014 32.563 32.500 0.082 0.000 0.713 53 K HN -0.173 nan 8.250 nan 0.000 0.439 54 K N 0.686 121.165 120.400 0.132 0.000 2.057 54 K HA -0.184 4.135 4.320 -0.002 0.000 0.207 54 K C 1.914 178.606 176.600 0.154 0.000 1.049 54 K CA 1.630 57.989 56.287 0.121 0.000 0.931 54 K CB -0.586 31.989 32.500 0.126 0.000 0.714 54 K HN 0.463 nan 8.250 nan 0.000 0.440 55 W N 1.678 122.980 121.300 0.003 0.000 2.355 55 W HA -0.237 4.422 4.660 -0.002 0.000 0.309 55 W C 1.662 178.182 176.519 0.003 0.000 1.206 55 W CA 2.778 60.120 57.345 -0.006 0.000 1.284 55 W CB -0.751 28.697 29.460 -0.020 0.000 1.145 55 W HN 0.352 nan 8.180 nan 0.000 0.502 56 T N -1.644 113.032 114.554 0.202 0.000 2.777 56 T HA -0.165 4.184 4.350 -0.002 0.000 0.266 56 T C 2.013 176.713 174.700 -0.001 0.000 1.040 56 T CA 1.761 63.916 62.100 0.092 0.000 1.141 56 T CB -0.890 68.058 68.868 0.134 0.000 0.868 56 T HN 0.002 nan 8.240 nan 0.000 0.444 57 S N 1.089 116.798 115.700 0.014 0.000 2.370 57 S HA -0.081 4.388 4.470 -0.002 0.000 0.226 57 S C 2.206 176.773 174.600 -0.056 0.000 1.033 57 S CA 1.335 59.529 58.200 -0.011 0.000 1.011 57 S CB -0.639 62.564 63.200 0.005 0.000 0.852 57 S HN 0.427 nan 8.310 nan 0.000 0.457 58 V N 1.683 121.540 119.914 -0.095 0.000 2.453 58 V HA -0.084 4.035 4.120 -0.002 0.000 0.247 58 V C 2.012 177.985 176.094 -0.201 0.000 1.048 58 V CA 1.272 63.484 62.300 -0.145 0.000 1.049 58 V CB -0.592 31.128 31.823 -0.173 0.000 0.672 58 V HN 0.445 nan 8.190 nan 0.000 0.457 59 I N -0.052 120.349 120.570 -0.280 0.000 2.286 59 I HA -0.244 3.925 4.170 -0.002 0.000 0.248 59 I C 2.745 178.778 176.117 -0.140 0.000 1.115 59 I CA 1.635 62.777 61.300 -0.264 0.000 1.392 59 I CB -0.376 37.435 38.000 -0.316 0.000 1.065 59 I HN 0.249 nan 8.210 nan 0.000 0.418 60 R N 1.359 121.801 120.500 -0.097 0.000 2.092 60 R HA -0.146 4.193 4.340 -0.002 0.000 0.231 60 R C 2.301 178.568 176.300 -0.055 0.000 1.119 60 R CA 1.297 57.363 56.100 -0.057 0.000 0.970 60 R CB -0.152 30.128 30.300 -0.034 0.000 0.864 60 R HN 0.311 nan 8.270 nan 0.000 0.440 61 L N 0.568 121.754 121.223 -0.062 0.000 2.093 61 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 61 L C 2.630 179.464 176.870 -0.060 0.000 1.085 61 L CA 1.456 56.264 54.840 -0.053 0.000 0.755 61 L CB -0.373 41.655 42.059 -0.051 0.000 0.904 61 L HN 0.314 nan 8.230 nan 0.000 0.435 62 Q N -0.115 119.635 119.800 -0.083 0.000 2.124 62 Q HA -0.206 4.133 4.340 -0.002 0.000 0.202 62 Q C 2.173 178.136 176.000 -0.062 0.000 0.977 62 Q CA 1.277 57.031 55.803 -0.081 0.000 0.850 62 Q CB -0.012 28.658 28.738 -0.114 0.000 0.901 62 Q HN 0.448 nan 8.270 nan 0.000 0.429 63 K N 0.613 120.977 120.400 -0.060 0.000 2.148 63 K HA -0.093 4.226 4.320 -0.002 0.000 0.204 63 K C 1.926 178.507 176.600 -0.032 0.000 1.050 63 K CA 0.833 57.094 56.287 -0.043 0.000 0.942 63 K CB 0.075 32.551 32.500 -0.039 0.000 0.724 63 K HN 0.104 nan 8.250 nan 0.000 0.446 64 K N 0.735 121.115 120.400 -0.033 0.000 2.103 64 K HA -0.010 4.309 4.320 -0.002 0.000 0.204 64 K C 1.206 177.791 176.600 -0.024 0.000 1.052 64 K CA 0.467 56.739 56.287 -0.025 0.000 0.945 64 K CB -0.029 32.457 32.500 -0.024 0.000 0.722 64 K HN -0.089 nan 8.250 nan 0.000 0.443 68 L N 1.880 123.095 121.223 -0.013 0.000 2.072 68 L HA -0.058 4.281 4.340 -0.002 0.000 0.205 68 L C 2.157 179.021 176.870 -0.011 0.000 1.079 68 L CA 1.180 56.013 54.840 -0.011 0.000 0.752 68 L CB -0.208 41.843 42.059 -0.012 0.000 0.906 68 L HN 0.134 nan 8.230 nan 0.000 0.436 69 E N -0.105 120.088 120.200 -0.012 0.000 2.110 69 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 69 E C 2.344 178.938 176.600 -0.009 0.000 0.988 69 E CA 1.620 58.014 56.400 -0.011 0.000 0.804 69 E CB -0.170 29.523 29.700 -0.013 0.000 0.745 69 E HN 0.511 nan 8.360 nan 0.000 0.458 70 S N 1.077 116.771 115.700 -0.009 0.000 2.387 70 S HA -0.104 4.365 4.470 -0.002 0.000 0.226 70 S C 1.885 176.481 174.600 -0.007 0.000 1.026 70 S CA 0.897 59.092 58.200 -0.008 0.000 0.972 70 S CB -0.035 63.160 63.200 -0.008 0.000 0.814 70 S HN 0.088 nan 8.310 nan 0.000 0.477 71 K N 0.084 120.480 120.400 -0.007 0.000 2.148 71 K HA 0.142 4.461 4.320 -0.002 0.000 0.204 71 K C 1.925 178.522 176.600 -0.006 0.000 1.050 71 K CA 0.959 57.242 56.287 -0.006 0.000 0.942 71 K CB -0.265 32.231 32.500 -0.006 0.000 0.724 71 K HN 0.253 nan 8.250 nan 0.000 0.446 72 L N 1.279 122.498 121.223 -0.006 0.000 2.240 72 L HA -0.047 4.292 4.340 -0.002 0.000 0.211 72 L C 1.366 178.233 176.870 -0.005 0.000 1.106 72 L CA 1.540 56.376 54.840 -0.006 0.000 0.793 72 L CB -0.312 41.743 42.059 -0.007 0.000 0.927 72 L HN 0.178 nan 8.230 nan 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