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_C DATA FIRST_RESID 2 DATA SEQUENCE VLSQRQRDEL NRAIADYLRS NGYEEAYSVF KKEAELDXNE ELDKKYAGLL DATA SEQUENCE EKKWTSVIRL QKKVXELESK LNEAKEEF 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 0.000 176.104 176.094 0.017 0.000 0.000 2 V CA 0.000 62.309 62.300 0.014 0.000 0.000 2 V CB 0.000 31.830 31.823 0.012 0.000 0.000 3 L N 3.513 124.749 121.223 0.021 0.000 2.418 3 L HA 0.333 4.673 4.340 0.000 0.000 0.274 3 L C 1.079 177.962 176.870 0.023 0.000 1.135 3 L CA 0.170 55.025 54.840 0.025 0.000 0.870 3 L CB 1.173 43.251 42.059 0.031 0.000 1.154 3 L HN 0.954 nan 8.230 nan 0.000 0.462 4 S N 1.791 117.505 115.700 0.023 0.000 2.587 4 S HA -0.048 4.422 4.470 0.000 0.000 0.260 4 S C 0.756 175.370 174.600 0.023 0.000 1.353 4 S CA -0.507 57.706 58.200 0.021 0.000 0.995 4 S CB 1.110 64.324 63.200 0.022 0.000 0.912 4 S HN 0.636 nan 8.310 nan 0.000 0.568 5 Q N 0.888 120.699 119.800 0.018 0.000 2.084 5 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 5 Q C 2.304 178.317 176.000 0.022 0.000 0.978 5 Q CA 1.927 57.740 55.803 0.016 0.000 0.844 5 Q CB -0.409 28.334 28.738 0.010 0.000 0.898 5 Q HN 0.809 nan 8.270 nan 0.000 0.426 6 R N -0.431 120.085 120.500 0.027 0.000 2.080 6 R HA -0.198 4.142 4.340 0.000 0.000 0.236 6 R C 2.212 178.543 176.300 0.052 0.000 1.137 6 R CA 2.067 58.189 56.100 0.038 0.000 0.943 6 R CB -0.116 30.207 30.300 0.039 0.000 0.846 6 R HN 0.409 nan 8.270 nan 0.000 0.431 7 Q N -0.666 119.163 119.800 0.049 0.000 2.119 7 Q HA -0.166 4.174 4.340 0.000 0.000 0.201 7 Q C 2.127 178.164 176.000 0.062 0.000 0.972 7 Q CA 1.431 57.270 55.803 0.060 0.000 0.847 7 Q CB -0.071 28.697 28.738 0.049 0.000 0.903 7 Q HN 0.144 nan 8.270 nan 0.000 0.433 8 R N 1.197 121.725 120.500 0.047 0.000 2.081 8 R HA -0.146 4.194 4.340 0.000 0.000 0.235 8 R C 1.234 177.560 176.300 0.044 0.000 1.131 8 R CA 1.807 57.934 56.100 0.046 0.000 0.960 8 R CB -0.322 29.998 30.300 0.034 0.000 0.856 8 R HN 0.152 nan 8.270 nan 0.000 0.436 9 D N 0.286 120.704 120.400 0.031 0.000 2.144 9 D HA -0.124 4.517 4.640 0.000 0.000 0.199 9 D C 1.585 177.887 176.300 0.003 0.000 0.984 9 D CA 1.247 55.251 54.000 0.006 0.000 0.834 9 D CB -0.059 40.743 40.800 0.004 0.000 0.955 9 D HN 0.457 nan 8.370 nan 0.000 0.465 10 E N -0.145 120.097 120.200 0.070 0.000 2.072 10 E HA -0.140 4.210 4.350 0.000 0.000 0.191 10 E C 2.050 178.734 176.600 0.141 0.000 0.985 10 E CA 0.312 56.814 56.400 0.170 0.000 0.801 10 E CB -0.060 29.783 29.700 0.239 0.000 0.750 10 E HN 0.139 nan 8.360 nan 0.000 0.452 11 L N 2.003 123.292 121.223 0.111 0.000 2.017 11 L HA -0.158 4.182 4.340 0.000 0.000 0.208 11 L C 1.626 178.551 176.870 0.092 0.000 1.073 11 L CA 1.725 56.627 54.840 0.105 0.000 0.745 11 L CB -0.567 41.543 42.059 0.086 0.000 0.894 11 L HN -0.011 nan 8.230 nan 0.000 0.432 12 N N 0.153 118.910 118.700 0.095 0.000 2.104 12 N HA -0.175 4.565 4.740 0.000 0.000 0.190 12 N C 1.922 177.518 175.510 0.143 0.000 1.024 12 N CA 1.507 54.677 53.050 0.199 0.000 0.853 12 N CB -0.292 38.283 38.487 0.147 0.000 1.008 12 N HN 0.432 nan 8.380 nan 0.000 0.424 13 R N 0.637 121.060 120.500 -0.128 0.000 2.096 13 R HA 0.031 4.371 4.340 0.000 0.000 0.235 13 R C 2.186 178.321 176.300 -0.275 0.000 1.127 13 R CA 1.228 57.089 56.100 -0.398 0.000 0.968 13 R CB -0.287 29.360 30.300 -1.087 0.000 0.861 13 R HN 0.188 nan 8.270 nan 0.000 0.440 14 A N 1.165 123.941 122.820 -0.075 0.000 1.902 14 A HA -0.127 4.193 4.320 0.000 0.000 0.217 14 A C 2.130 179.813 177.584 0.166 0.000 1.181 14 A CA 1.167 53.322 52.037 0.196 0.000 0.623 14 A CB -0.396 18.759 19.000 0.258 0.000 0.818 14 A HN 0.172 nan 8.150 nan 0.000 0.443 15 I N -0.374 120.270 120.570 0.123 0.000 2.202 15 I HA -0.243 3.928 4.170 0.000 0.000 0.242 15 I C 2.995 179.230 176.117 0.196 0.000 1.091 15 I CA 0.939 62.283 61.300 0.074 0.000 1.368 15 I CB -0.360 37.588 38.000 -0.086 0.000 1.058 15 I HN 0.351 nan 8.210 nan 0.000 0.410 16 A N 0.444 123.474 122.820 0.350 0.000 1.883 16 A HA -0.331 3.989 4.320 0.000 0.000 0.217 16 A C 1.997 179.792 177.584 0.352 0.000 1.186 16 A CA 2.548 54.893 52.037 0.512 0.000 0.624 16 A CB -0.880 18.413 19.000 0.487 0.000 0.822 16 A HN 0.423 nan 8.150 nan 0.000 0.444 17 D N -2.384 118.148 120.400 0.220 0.000 2.144 17 D HA -0.175 4.465 4.640 0.000 0.000 0.199 17 D C 1.683 178.033 176.300 0.083 0.000 0.984 17 D CA 1.391 55.458 54.000 0.111 0.000 0.834 17 D CB -0.222 40.678 40.800 0.166 0.000 0.955 17 D HN 0.561 nan 8.370 nan 0.000 0.465 18 Y N 0.698 121.029 120.300 0.052 0.000 2.145 18 Y HA -0.157 4.394 4.550 0.002 0.000 0.286 18 Y C 1.839 177.783 175.900 0.073 0.000 1.145 18 Y CA 1.484 59.610 58.100 0.043 0.000 1.148 18 Y CB -0.258 38.213 38.460 0.019 0.000 0.981 18 Y HN -0.001 nan 8.280 nan 0.000 0.507 19 L N -0.027 121.291 121.223 0.157 0.000 2.017 19 L HA -0.222 4.118 4.340 0.000 0.000 0.208 19 L C 2.795 179.647 176.870 -0.030 0.000 1.073 19 L CA 1.857 56.803 54.840 0.177 0.000 0.745 19 L CB -0.664 41.564 42.059 0.281 0.000 0.894 19 L HN 0.166 nan 8.230 nan 0.000 0.432 20 R N 0.439 120.771 120.500 -0.280 0.000 2.070 20 R HA -0.185 4.155 4.340 0.000 0.000 0.233 20 R C 2.558 178.656 176.300 -0.337 0.000 1.137 20 R CA 2.020 57.779 56.100 -0.569 0.000 0.945 20 R CB -0.262 29.336 30.300 -1.170 0.000 0.845 20 R HN 0.442 nan 8.270 nan 0.000 0.430 21 S N -0.154 115.379 115.700 -0.278 0.000 2.453 21 S HA -0.011 4.459 4.470 0.000 0.000 0.231 21 S C 1.216 175.657 174.600 -0.264 0.000 1.005 21 S CA 0.856 58.925 58.200 -0.219 0.000 0.949 21 S CB -0.070 63.048 63.200 -0.138 0.000 0.774 21 S HN 0.401 nan 8.310 nan 0.000 0.510 22 N N 0.815 119.293 118.700 -0.371 0.000 2.230 22 N HA 0.224 4.964 4.740 0.000 0.000 0.202 22 N C 1.017 176.145 175.510 -0.636 0.000 1.119 22 N CA 0.667 53.425 53.050 -0.485 0.000 0.851 22 N CB 0.909 39.009 38.487 -0.645 0.000 0.990 22 N HN 0.662 nan 8.380 nan 0.000 0.497 23 G N 0.867 109.388 108.800 -0.465 0.000 2.157 23 G HA2 -0.277 3.683 3.960 0.000 0.000 0.239 23 G HA3 -0.277 3.683 3.960 0.000 0.000 0.239 23 G C -0.408 174.262 174.900 -0.383 0.000 0.982 23 G CA -0.294 44.559 45.100 -0.410 0.000 0.650 23 G HN 0.361 nan 8.290 nan 0.000 0.527 24 Y N 1.661 121.906 120.300 -0.091 0.000 2.735 24 Y HA 0.417 4.968 4.550 0.001 0.000 0.354 24 Y C 1.609 177.527 175.900 0.030 0.000 1.288 24 Y CA -0.438 57.646 58.100 -0.028 0.000 1.836 24 Y CB 0.281 38.725 38.460 -0.025 0.000 1.920 24 Y HN 0.140 nan 8.280 nan 0.000 0.438 25 E N 0.550 120.817 120.200 0.111 0.000 2.158 25 E HA -0.154 4.196 4.350 0.000 0.000 0.191 25 E C 1.851 178.567 176.600 0.193 0.000 0.982 25 E CA 0.635 57.124 56.400 0.147 0.000 0.823 25 E CB 0.247 29.993 29.700 0.076 0.000 0.766 25 E HN 0.567 nan 8.360 nan 0.000 0.468 26 E N 1.329 121.612 120.200 0.139 0.000 2.072 26 E HA -0.061 4.289 4.350 0.000 0.000 0.191 26 E C 1.880 178.557 176.600 0.129 0.000 0.985 26 E CA 1.334 57.802 56.400 0.113 0.000 0.801 26 E CB -0.280 29.467 29.700 0.079 0.000 0.750 26 E HN 0.149 nan 8.360 nan 0.000 0.452 27 A N -0.219 122.693 122.820 0.154 0.000 1.933 27 A HA -0.199 4.121 4.320 0.000 0.000 0.218 27 A C 2.227 179.941 177.584 0.218 0.000 1.175 27 A CA 1.654 53.777 52.037 0.145 0.000 0.628 27 A CB -1.033 18.027 19.000 0.100 0.000 0.814 27 A HN 0.526 nan 8.150 nan 0.000 0.444 28 Y N 1.375 121.755 120.300 0.132 0.000 2.114 28 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 28 Y C 2.683 178.669 175.900 0.142 0.000 1.143 28 Y CA 1.761 59.956 58.100 0.158 0.000 1.135 28 Y CB -0.656 37.872 38.460 0.113 0.000 0.980 28 Y HN 0.289 nan 8.280 nan 0.000 0.499 29 S N -0.502 115.202 115.700 0.006 0.000 2.368 29 S HA -0.180 4.290 4.470 0.000 0.000 0.225 29 S C 2.144 176.692 174.600 -0.088 0.000 1.030 29 S CA 1.496 59.621 58.200 -0.125 0.000 0.999 29 S CB -0.717 62.479 63.200 -0.007 0.000 0.844 29 S HN 0.339 nan 8.310 nan 0.000 0.459 30 V N 1.029 120.951 119.914 0.013 0.000 2.379 30 V HA -0.092 4.029 4.120 0.000 0.000 0.245 30 V C 1.899 178.030 176.094 0.063 0.000 1.044 30 V CA 1.478 63.797 62.300 0.032 0.000 1.036 30 V CB -0.680 31.180 31.823 0.062 0.000 0.664 30 V HN 0.467 nan 8.190 nan 0.000 0.453 31 F N 1.337 121.246 119.950 -0.068 0.000 2.146 31 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 31 F C 2.312 178.051 175.800 -0.103 0.000 1.096 31 F CA 1.574 59.538 58.000 -0.061 0.000 1.275 31 F CB -0.406 38.582 39.000 -0.019 0.000 1.008 31 F HN 0.018 nan 8.300 nan 0.000 0.480 32 K N 0.216 120.446 120.400 -0.283 0.000 2.063 32 K HA -0.214 4.107 4.320 0.000 0.000 0.208 32 K C 2.143 178.565 176.600 -0.297 0.000 1.048 32 K CA 1.803 57.853 56.287 -0.394 0.000 0.928 32 K CB -0.189 32.057 32.500 -0.423 0.000 0.713 32 K HN 0.284 nan 8.250 nan 0.000 0.442 33 K N 0.773 121.053 120.400 -0.201 0.000 2.025 33 K HA -0.148 4.172 4.320 0.000 0.000 0.207 33 K C 2.106 178.626 176.600 -0.133 0.000 1.049 33 K CA 1.264 57.469 56.287 -0.138 0.000 0.933 33 K CB 0.003 32.452 32.500 -0.086 0.000 0.714 33 K HN 0.173 nan 8.250 nan 0.000 0.438 34 E N -0.049 120.078 120.200 -0.122 0.000 2.106 34 E HA -0.122 4.228 4.350 0.000 0.000 0.192 34 E C 1.541 178.054 176.600 -0.145 0.000 0.984 34 E CA 0.920 57.267 56.400 -0.088 0.000 0.806 34 E CB 0.096 29.796 29.700 0.001 0.000 0.750 34 E HN 0.300 nan 8.360 nan 0.000 0.458 35 A N 0.413 123.045 122.820 -0.313 0.000 2.275 35 A HA 0.013 4.333 4.320 0.000 0.000 0.212 35 A C 0.066 177.488 177.584 -0.269 0.000 1.201 35 A CA 0.046 51.868 52.037 -0.358 0.000 0.843 35 A CB -0.034 18.492 19.000 -0.789 0.000 0.873 35 A HN 0.241 nan 8.150 nan 0.000 0.492 36 E N -1.478 118.584 120.200 -0.231 0.000 2.210 36 E HA -0.211 4.139 4.350 0.000 0.000 0.201 36 E C -0.885 175.609 176.600 -0.175 0.000 1.339 36 E CA 0.206 56.505 56.400 -0.169 0.000 0.699 36 E CB -1.403 28.229 29.700 -0.114 0.000 1.126 36 E HN 0.380 nan 8.360 nan 0.000 0.355 37 L N 1.666 122.749 121.223 -0.234 0.000 2.280 37 L HA 0.319 4.659 4.340 0.000 0.000 0.287 37 L C 0.114 176.887 176.870 -0.162 0.000 1.023 37 L CA -0.230 54.479 54.840 -0.219 0.000 0.819 37 L CB 1.215 43.075 42.059 -0.331 0.000 1.212 37 L HN 0.019 nan 8.230 nan 0.000 0.420 41 E N 1.401 121.635 120.200 0.057 0.000 2.313 41 E HA 0.196 4.546 4.350 0.000 0.000 0.272 41 E C 0.510 177.149 176.600 0.065 0.000 1.038 41 E CA -0.378 56.057 56.400 0.058 0.000 0.863 41 E CB 1.455 31.193 29.700 0.063 0.000 1.060 41 E HN 0.043 nan 8.360 nan 0.000 0.402 42 E N 1.746 121.976 120.200 0.050 0.000 2.110 42 E HA -0.200 4.150 4.350 0.000 0.000 0.193 42 E C 1.955 178.587 176.600 0.053 0.000 0.988 42 E CA 0.705 57.132 56.400 0.045 0.000 0.804 42 E CB -0.051 29.668 29.700 0.030 0.000 0.745 42 E HN 0.492 nan 8.360 nan 0.000 0.458 43 L N 1.916 123.173 121.223 0.056 0.000 2.064 43 L HA -0.247 4.093 4.340 0.000 0.000 0.216 43 L C 1.669 178.609 176.870 0.117 0.000 1.077 43 L CA 1.728 56.606 54.840 0.064 0.000 0.766 43 L CB -0.303 41.799 42.059 0.072 0.000 0.890 43 L HN 0.012 nan 8.230 nan 0.000 0.435 44 D N -0.555 119.955 120.400 0.183 0.000 2.311 44 D HA -0.197 4.444 4.640 0.000 0.000 0.212 44 D C 2.007 178.477 176.300 0.283 0.000 0.972 44 D CA 0.923 55.112 54.000 0.314 0.000 0.887 44 D CB -0.073 40.852 40.800 0.208 0.000 0.915 44 D HN 0.473 nan 8.370 nan 0.000 0.497 45 K N 0.664 121.149 120.400 0.141 0.000 2.283 45 K HA -0.124 4.196 4.320 0.000 0.000 0.202 45 K C 2.002 178.634 176.600 0.054 0.000 1.048 45 K CA 0.604 56.946 56.287 0.092 0.000 0.948 45 K CB 0.011 32.542 32.500 0.051 0.000 0.742 45 K HN 0.153 nan 8.250 nan 0.000 0.458 46 K N 0.471 120.863 120.400 -0.013 0.000 2.218 46 K HA -0.199 4.122 4.320 0.000 0.000 0.205 46 K C 1.120 177.599 176.600 -0.201 0.000 1.046 46 K CA 1.540 57.735 56.287 -0.154 0.000 0.933 46 K CB -0.235 32.084 32.500 -0.300 0.000 0.728 46 K HN 0.126 nan 8.250 nan 0.000 0.454 47 Y N 1.033 121.363 120.300 0.050 0.000 2.583 47 Y HA 0.223 4.773 4.550 -0.000 0.000 0.293 47 Y C 0.934 176.872 175.900 0.063 0.000 1.157 47 Y CA 0.050 58.189 58.100 0.064 0.000 1.315 47 Y CB -0.154 38.355 38.460 0.081 0.000 1.021 47 Y HN 0.123 nan 8.280 nan 0.000 0.536 48 A N 0.570 123.475 122.820 0.141 0.000 2.537 48 A HA 0.365 4.685 4.320 0.000 0.000 0.260 48 A C 1.702 179.336 177.584 0.083 0.000 1.082 48 A CA 0.824 52.916 52.037 0.092 0.000 0.765 48 A CB -1.012 18.017 19.000 0.049 0.000 1.019 48 A HN 0.862 nan 8.150 nan 0.000 0.507 49 G N 1.482 110.344 108.800 0.104 0.000 2.189 49 G HA2 -0.294 3.666 3.960 0.000 0.000 0.267 49 G HA3 -0.294 3.666 3.960 0.000 0.000 0.267 49 G C 0.856 175.831 174.900 0.125 0.000 0.975 49 G CA 0.808 45.975 45.100 0.110 0.000 0.644 49 G HN 1.361 nan 8.290 nan 0.000 0.537 50 L N 0.052 121.355 121.223 0.133 0.000 2.046 50 L HA 0.239 4.580 4.340 0.000 0.000 0.208 50 L C 2.579 179.533 176.870 0.140 0.000 1.077 50 L CA 2.784 57.696 54.840 0.120 0.000 0.747 50 L CB -0.568 41.568 42.059 0.127 0.000 0.896 50 L HN 0.377 nan 8.230 nan 0.000 0.432 51 L N -0.360 120.961 121.223 0.162 0.000 2.017 51 L HA -0.213 4.127 4.340 0.000 0.000 0.208 51 L C 2.407 179.347 176.870 0.117 0.000 1.073 51 L CA 1.813 56.719 54.840 0.111 0.000 0.745 51 L CB -0.566 41.515 42.059 0.037 0.000 0.894 51 L HN 0.371 nan 8.230 nan 0.000 0.432 52 E N -0.657 119.632 120.200 0.149 0.000 2.110 52 E HA -0.292 4.058 4.350 0.000 0.000 0.193 52 E C 2.132 178.849 176.600 0.196 0.000 0.988 52 E CA 1.473 57.980 56.400 0.178 0.000 0.804 52 E CB -0.160 29.660 29.700 0.201 0.000 0.745 52 E HN 0.446 nan 8.360 nan 0.000 0.458 53 K N 1.393 121.881 120.400 0.147 0.000 2.002 53 K HA -0.183 4.137 4.320 0.000 0.000 0.209 53 K C 1.941 178.607 176.600 0.110 0.000 1.048 53 K CA 1.415 57.769 56.287 0.111 0.000 0.930 53 K CB 0.105 32.653 32.500 0.081 0.000 0.714 53 K HN -0.085 nan 8.250 nan 0.000 0.438 54 K N -0.069 120.403 120.400 0.120 0.000 2.097 54 K HA -0.193 4.127 4.320 0.000 0.000 0.206 54 K C 1.987 178.667 176.600 0.134 0.000 1.049 54 K CA 1.398 57.749 56.287 0.106 0.000 0.933 54 K CB -0.381 32.182 32.500 0.105 0.000 0.717 54 K HN 0.477 nan 8.250 nan 0.000 0.442 55 W N 2.582 123.874 121.300 -0.013 0.000 2.331 55 W HA -0.212 4.448 4.660 0.000 0.000 0.291 55 W C 1.097 177.609 176.519 -0.013 0.000 1.214 55 W CA 2.025 59.355 57.345 -0.025 0.000 1.228 55 W CB 0.069 29.502 29.460 -0.045 0.000 1.135 55 W HN 0.117 nan 8.180 nan 0.000 0.537 56 T N -3.469 111.112 114.554 0.045 0.000 3.176 56 T HA 0.192 4.543 4.350 0.000 0.000 0.263 56 T C 1.058 175.729 174.700 -0.048 0.000 1.021 56 T CA 0.232 62.309 62.100 -0.037 0.000 0.905 56 T CB 0.380 69.294 68.868 0.076 0.000 1.057 56 T HN -0.128 nan 8.240 nan 0.000 0.558 57 S N 0.263 115.932 115.700 -0.052 0.000 2.511 57 S HA 0.197 4.667 4.470 0.000 0.000 0.214 57 S C 1.916 176.483 174.600 -0.055 0.000 0.997 57 S CA -0.112 58.068 58.200 -0.033 0.000 0.908 57 S CB 0.072 63.267 63.200 -0.008 0.000 0.803 57 S HN 0.353 nan 8.310 nan 0.000 0.504 58 V N 2.088 121.946 119.914 -0.094 0.000 2.295 58 V HA -0.156 3.964 4.120 0.000 0.000 0.246 58 V C 2.103 178.157 176.094 -0.067 0.000 1.049 58 V CA 1.454 63.703 62.300 -0.086 0.000 1.024 58 V CB -0.435 31.315 31.823 -0.122 0.000 0.648 58 V HN 0.387 nan 8.190 nan 0.000 0.447 59 I N -0.153 120.374 120.570 -0.072 0.000 2.202 59 I HA -0.168 4.002 4.170 0.000 0.000 0.242 59 I C 2.529 178.623 176.117 -0.038 0.000 1.091 59 I CA 1.373 62.641 61.300 -0.054 0.000 1.368 59 I CB -1.164 36.803 38.000 -0.055 0.000 1.058 59 I HN 0.253 nan 8.210 nan 0.000 0.410 60 R N 0.459 120.938 120.500 -0.034 0.000 2.103 60 R HA -0.180 4.160 4.340 0.000 0.000 0.242 60 R C 2.301 178.589 176.300 -0.021 0.000 1.142 60 R CA 1.529 57.616 56.100 -0.023 0.000 0.960 60 R CB -0.270 30.020 30.300 -0.017 0.000 0.858 60 R HN 0.304 nan 8.270 nan 0.000 0.439 61 L N 0.144 121.353 121.223 -0.024 0.000 2.109 61 L HA -0.157 4.184 4.340 0.000 0.000 0.207 61 L C 2.602 179.460 176.870 -0.021 0.000 1.086 61 L CA 1.264 56.092 54.840 -0.020 0.000 0.760 61 L CB -0.346 41.702 42.059 -0.020 0.000 0.910 61 L HN 0.332 nan 8.230 nan 0.000 0.437 62 Q N 0.074 119.858 119.800 -0.027 0.000 2.050 62 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 62 Q C 2.214 178.201 176.000 -0.022 0.000 0.980 62 Q CA 1.569 57.357 55.803 -0.025 0.000 0.840 62 Q CB -0.044 28.676 28.738 -0.030 0.000 0.898 62 Q HN 0.414 nan 8.270 nan 0.000 0.424 63 K N 0.515 120.902 120.400 -0.022 0.000 2.063 63 K HA -0.197 4.123 4.320 0.000 0.000 0.208 63 K C 2.069 178.659 176.600 -0.016 0.000 1.048 63 K CA 1.246 57.522 56.287 -0.018 0.000 0.928 63 K CB -0.049 32.440 32.500 -0.017 0.000 0.713 63 K HN -0.105 nan 8.250 nan 0.000 0.442 64 K N 1.307 121.698 120.400 -0.015 0.000 2.057 64 K HA -0.046 4.274 4.320 0.000 0.000 0.206 64 K C 0.668 177.260 176.600 -0.014 0.000 1.050 64 K CA 0.729 57.008 56.287 -0.014 0.000 0.935 64 K CB -0.314 32.179 32.500 -0.012 0.000 0.715 64 K HN -0.129 nan 8.250 nan 0.000 0.439 68 L N 1.855 123.068 121.223 -0.017 0.000 2.072 68 L HA 0.016 4.356 4.340 0.000 0.000 0.205 68 L C 2.266 179.123 176.870 -0.021 0.000 1.079 68 L CA 1.569 56.398 54.840 -0.018 0.000 0.752 68 L CB -0.319 41.731 42.059 -0.016 0.000 0.906 68 L HN 0.194 nan 8.230 nan 0.000 0.436 69 E N -0.455 119.733 120.200 -0.021 0.000 2.130 69 E HA -0.276 4.074 4.350 0.000 0.000 0.196 69 E C 2.332 178.915 176.600 -0.028 0.000 0.998 69 E CA 1.652 58.038 56.400 -0.023 0.000 0.806 69 E CB -0.138 29.550 29.700 -0.020 0.000 0.738 69 E HN 0.329 nan 8.360 nan 0.000 0.459 70 S N 0.389 116.073 115.700 -0.026 0.000 2.355 70 S HA -0.155 4.315 4.470 0.000 0.000 0.222 70 S C 1.774 176.353 174.600 -0.035 0.000 1.031 70 S CA 1.204 59.387 58.200 -0.029 0.000 0.993 70 S CB 0.032 63.218 63.200 -0.024 0.000 0.859 70 S HN 0.107 nan 8.310 nan 0.000 0.453 71 K N 0.246 120.628 120.400 -0.031 0.000 2.063 71 K HA -0.077 4.243 4.320 0.000 0.000 0.208 71 K C 2.038 178.612 176.600 -0.043 0.000 1.048 71 K CA 1.299 57.566 56.287 -0.033 0.000 0.928 71 K CB -0.351 32.134 32.500 -0.026 0.000 0.713 71 K HN 0.268 nan 8.250 nan 0.000 0.442 72 L N 2.198 123.397 121.223 -0.042 0.000 2.056 72 L HA -0.154 4.186 4.340 0.000 0.000 0.207 72 L C 2.027 178.855 176.870 -0.070 0.000 1.078 72 L CA 1.613 56.424 54.840 -0.048 0.000 0.749 72 L CB -0.743 41.294 42.059 -0.038 0.000 0.901 72 L HN 0.258 nan 8.230 nan 0.000 0.433 73 N N -0.457 118.203 118.700 -0.067 0.000 2.120 73 N HA -0.258 4.482 4.740 0.000 0.000 0.188 73 N C 1.845 177.286 175.510 -0.116 0.000 1.024 73 N CA 1.442 54.440 53.050 -0.088 0.000 0.852 73 N CB 0.113 38.561 38.487 -0.064 0.000 1.003 73 N HN 0.376 nan 8.380 nan 0.000 0.424 74 E N 0.777 120.924 120.200 -0.089 0.000 2.077 74 E HA -0.027 4.323 4.350 0.000 0.000 0.193 74 E C 1.809 178.338 176.600 -0.117 0.000 0.989 74 E CA 1.419 57.764 56.400 -0.091 0.000 0.800 74 E CB -0.468 29.197 29.700 -0.058 0.000 0.746 74 E HN 0.439 nan 8.360 nan 0.000 0.452 75 A N 0.278 123.035 122.820 -0.105 0.000 1.969 75 A HA -0.170 4.150 4.320 0.000 0.000 0.218 75 A C 1.979 179.461 177.584 -0.170 0.000 1.169 75 A CA 1.728 53.704 52.037 -0.102 0.000 0.635 75 A CB -0.319 18.641 19.000 -0.067 0.000 0.810 75 A HN 0.183 nan 8.150 nan 0.000 0.445 76 K N -0.319 119.939 120.400 -0.236 0.000 2.167 76 K HA -0.007 4.313 4.320 0.000 0.000 0.203 76 K C 1.900 177.968 176.600 -0.887 0.000 1.052 76 K CA 1.156 57.193 56.287 -0.416 0.000 0.956 76 K CB -0.058 32.267 32.500 -0.291 0.000 0.735 76 K HN 0.567 nan 8.250 nan 0.000 0.451 77 E N 1.130 120.977 120.200 -0.588 0.000 2.072 77 E HA -0.157 4.193 4.350 0.000 0.000 0.191 77 E C 0.276 176.661 176.600 -0.358 0.000 0.985 77 E CA 0.965 57.054 56.400 -0.518 0.000 0.801 77 E CB 0.132 29.710 29.700 -0.203 0.000 0.750 77 E HN 0.341 nan 8.360 nan 0.000 0.452 78 E N 0.793 120.858 120.200 -0.224 0.000 2.422 78 E HA 0.061 4.412 4.350 0.000 0.000 0.267 78 E C -0.433 176.155 176.600 -0.020 0.000 1.466 78 E CA -0.443 55.921 56.400 -0.060 0.000 1.767 78 E CB -0.427 29.250 29.700 -0.037 0.000 1.471 78 E HN 0.077 nan 8.360 nan 0.000 0.446 79 F N 0.000 119.949 119.950 -0.001 0.000 2.286 79 F HA 0.000 4.527 4.527 0.000 0.000 0.279 79 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 79 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 79 F HN 0.000 nan 8.300 nan 0.000 0.574