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 2p5l_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNKGQRHIKI REIITSNEIE TQDELVDMLK QDGYKVTQAT VSRDIKELHL DATA SEQUENCE VKVPTNNGSY KYSL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 N N -0.655 118.058 118.700 0.021 0.000 2.735 2 N HA -0.230 4.509 4.740 -0.002 0.000 0.248 2 N C 0.399 175.920 175.510 0.019 0.000 1.083 2 N CA 1.029 54.105 53.050 0.044 0.000 0.703 2 N CB -0.963 37.592 38.487 0.114 0.000 1.005 2 N HN 0.692 nan 8.380 nan 0.000 0.550 3 K N 0.845 121.197 120.400 -0.081 0.000 2.044 3 K HA -0.186 4.133 4.320 -0.002 0.000 0.210 3 K C 2.256 178.614 176.600 -0.404 0.000 1.049 3 K CA 1.967 58.096 56.287 -0.264 0.000 0.927 3 K CB -0.641 31.674 32.500 -0.307 0.000 0.713 3 K HN 0.370 nan 8.250 nan 0.000 0.443 4 G N 0.674 109.324 108.800 -0.250 0.000 2.553 4 G HA2 -0.407 3.552 3.960 -0.002 0.000 0.218 4 G HA3 -0.407 3.552 3.960 -0.002 0.000 0.218 4 G C 1.506 176.374 174.900 -0.054 0.000 1.195 4 G CA 1.290 46.298 45.100 -0.153 0.000 0.779 4 G HN 0.576 nan 8.290 nan 0.000 0.577 5 Q N -0.201 119.603 119.800 0.007 0.000 2.084 5 Q HA -0.085 4.254 4.340 -0.002 0.000 0.202 5 Q C 2.611 178.642 176.000 0.052 0.000 0.978 5 Q CA 1.459 57.309 55.803 0.079 0.000 0.844 5 Q CB -0.160 28.668 28.738 0.150 0.000 0.898 5 Q HN 0.535 nan 8.270 nan 0.000 0.426 6 R N -0.731 119.763 120.500 -0.010 0.000 2.096 6 R HA -0.216 4.123 4.340 -0.002 0.000 0.240 6 R C 2.002 178.229 176.300 -0.121 0.000 1.139 6 R CA 2.106 58.001 56.100 -0.342 0.000 0.952 6 R CB -0.367 29.789 30.300 -0.240 0.000 0.854 6 R HN 0.542 nan 8.270 nan 0.000 0.436 7 H N -0.446 118.548 119.070 -0.127 0.000 2.352 7 H HA -0.146 4.408 4.556 -0.003 0.000 0.299 7 H C 2.224 177.504 175.328 -0.079 0.000 1.097 7 H CA 1.555 57.549 56.048 -0.090 0.000 1.311 7 H CB -0.070 29.665 29.762 -0.046 0.000 1.377 7 H HN 0.261 nan 8.280 nan 0.000 0.504 8 I N 0.571 121.184 120.570 0.072 0.000 2.286 8 I HA -0.225 3.944 4.170 -0.002 0.000 0.248 8 I C 2.506 178.620 176.117 -0.005 0.000 1.115 8 I CA 1.008 62.327 61.300 0.031 0.000 1.392 8 I CB -0.058 37.965 38.000 0.038 0.000 1.065 8 I HN 0.060 nan 8.210 nan 0.000 0.418 9 K N 1.396 121.767 120.400 -0.047 0.000 2.026 9 K HA -0.104 4.215 4.320 -0.002 0.000 0.208 9 K C 1.881 178.427 176.600 -0.091 0.000 1.048 9 K CA 1.575 57.815 56.287 -0.078 0.000 0.929 9 K CB -0.390 31.995 32.500 -0.193 0.000 0.713 9 K HN 0.201 nan 8.250 nan 0.000 0.439 10 I N 0.252 120.749 120.570 -0.123 0.000 2.151 10 I HA -0.355 3.814 4.170 -0.002 0.000 0.243 10 I C 2.395 178.474 176.117 -0.063 0.000 1.080 10 I CA 1.445 62.681 61.300 -0.107 0.000 1.339 10 I CB -0.212 37.712 38.000 -0.126 0.000 1.039 10 I HN 0.164 nan 8.210 nan 0.000 0.409 11 R N 0.351 120.824 120.500 -0.045 0.000 2.096 11 R HA -0.191 4.148 4.340 -0.002 0.000 0.235 11 R C 2.198 178.493 176.300 -0.010 0.000 1.127 11 R CA 1.531 57.618 56.100 -0.021 0.000 0.968 11 R CB -0.198 30.095 30.300 -0.012 0.000 0.861 11 R HN 0.466 nan 8.270 nan 0.000 0.440 12 E N 0.245 120.439 120.200 -0.010 0.000 2.072 12 E HA -0.134 4.215 4.350 -0.002 0.000 0.191 12 E C 2.003 178.603 176.600 -0.000 0.000 0.985 12 E CA 0.974 57.374 56.400 0.000 0.000 0.801 12 E CB 0.006 29.710 29.700 0.007 0.000 0.750 12 E HN 0.291 nan 8.360 nan 0.000 0.452 13 I N 1.633 122.196 120.570 -0.012 0.000 2.142 13 I HA -0.264 3.905 4.170 -0.002 0.000 0.240 13 I C 2.681 178.799 176.117 0.002 0.000 1.078 13 I CA 1.160 62.455 61.300 -0.008 0.000 1.343 13 I CB -0.515 37.469 38.000 -0.027 0.000 1.046 13 I HN 0.228 nan 8.210 nan 0.000 0.405 14 I N -1.465 119.106 120.570 0.002 0.000 2.493 14 I HA -0.180 3.989 4.170 -0.002 0.000 0.254 14 I C 2.319 178.455 176.117 0.032 0.000 1.160 14 I CA 1.428 62.745 61.300 0.028 0.000 1.445 14 I CB -0.870 37.160 38.000 0.050 0.000 1.086 14 I HN 0.081 nan 8.210 nan 0.000 0.433 15 T N 1.424 115.991 114.554 0.021 0.000 2.777 15 T HA -0.120 4.229 4.350 -0.002 0.000 0.266 15 T C 2.059 176.770 174.700 0.019 0.000 1.040 15 T CA 2.072 64.184 62.100 0.020 0.000 1.141 15 T CB -0.270 68.607 68.868 0.014 0.000 0.868 15 T HN 0.717 nan 8.240 nan 0.000 0.444 16 S N 0.613 116.323 115.700 0.017 0.000 2.503 16 S HA 0.155 4.624 4.470 -0.002 0.000 0.217 16 S C 0.769 175.380 174.600 0.018 0.000 0.999 16 S CA -0.330 57.879 58.200 0.016 0.000 0.914 16 S CB 0.083 63.292 63.200 0.015 0.000 0.782 16 S HN 0.315 nan 8.310 nan 0.000 0.520 17 N N 1.048 119.761 118.700 0.022 0.000 2.453 17 N HA 0.380 5.119 4.740 -0.002 0.000 0.290 17 N C -1.484 174.048 175.510 0.036 0.000 1.250 17 N CA -0.517 52.548 53.050 0.025 0.000 0.815 17 N CB 1.294 39.794 38.487 0.022 0.000 1.381 17 N HN 0.133 nan 8.380 nan 0.000 0.510 18 E N 1.115 121.338 120.200 0.039 0.000 1.986 18 E HA 0.277 4.625 4.350 -0.002 0.000 0.264 18 E C -0.696 175.946 176.600 0.070 0.000 1.023 18 E CA -0.319 56.112 56.400 0.052 0.000 0.834 18 E CB 0.020 29.744 29.700 0.040 0.000 1.111 18 E HN 0.292 nan 8.360 nan 0.000 0.417 19 I N 4.347 124.978 120.570 0.101 0.000 2.304 19 I HA 0.106 4.275 4.170 -0.002 0.000 0.291 19 I C 0.831 177.081 176.117 0.222 0.000 1.018 19 I CA 0.137 61.509 61.300 0.120 0.000 1.260 19 I CB 1.231 39.282 38.000 0.085 0.000 1.390 19 I HN 0.658 nan 8.210 nan 0.000 0.475 20 E N 3.440 123.746 120.200 0.177 0.000 2.400 20 E HA 0.033 4.382 4.350 -0.002 0.000 0.195 20 E C 0.170 176.931 176.600 0.269 0.000 1.012 20 E CA 0.382 56.910 56.400 0.214 0.000 0.875 20 E CB 0.569 30.357 29.700 0.146 0.000 0.859 20 E HN 0.767 nan 8.360 nan 0.000 0.498 21 T N -3.322 111.358 114.554 0.210 0.000 2.840 21 T HA 0.157 4.506 4.350 -0.002 0.000 0.317 21 T C 0.365 175.044 174.700 -0.034 0.000 1.401 21 T CA -0.798 61.397 62.100 0.158 0.000 1.028 21 T CB 1.723 70.638 68.868 0.078 0.000 1.317 21 T HN -0.210 nan 8.240 nan 0.000 0.495 22 Q N 0.102 119.850 119.800 -0.087 0.000 2.226 22 Q HA -0.102 4.237 4.340 -0.002 0.000 0.204 22 Q C 1.182 177.117 176.000 -0.108 0.000 0.975 22 Q CA 1.582 57.268 55.803 -0.195 0.000 0.866 22 Q CB -0.109 28.541 28.738 -0.147 0.000 0.915 22 Q HN 0.640 nan 8.270 nan 0.000 0.440 23 D N 0.895 121.266 120.400 -0.049 0.000 2.097 23 D HA -0.155 4.484 4.640 -0.002 0.000 0.195 23 D C 1.576 177.858 176.300 -0.030 0.000 0.989 23 D CA 0.999 54.981 54.000 -0.030 0.000 0.827 23 D CB -0.045 40.750 40.800 -0.009 0.000 0.966 23 D HN 0.277 nan 8.370 nan 0.000 0.456 24 E N -0.208 119.978 120.200 -0.024 0.000 2.097 24 E HA -0.197 4.152 4.350 -0.002 0.000 0.196 24 E C 2.028 178.605 176.600 -0.039 0.000 1.000 24 E CA 0.530 56.920 56.400 -0.017 0.000 0.804 24 E CB -0.078 29.625 29.700 0.004 0.000 0.740 24 E HN 0.092 nan 8.360 nan 0.000 0.454 25 L N 0.411 121.582 121.223 -0.086 0.000 2.056 25 L HA -0.139 4.199 4.340 -0.002 0.000 0.207 25 L C 2.208 179.033 176.870 -0.075 0.000 1.078 25 L CA 1.278 56.053 54.840 -0.108 0.000 0.749 25 L CB -0.467 41.468 42.059 -0.207 0.000 0.901 25 L HN -0.048 nan 8.230 nan 0.000 0.433 26 V N 0.157 120.031 119.914 -0.067 0.000 2.252 26 V HA -0.353 3.766 4.120 -0.002 0.000 0.249 26 V C 2.361 178.451 176.094 -0.008 0.000 1.056 26 V CA 2.131 64.411 62.300 -0.033 0.000 1.022 26 V CB -0.845 30.962 31.823 -0.026 0.000 0.641 26 V HN 0.456 nan 8.190 nan 0.000 0.445 27 D N -0.444 119.951 120.400 -0.008 0.000 2.104 27 D HA -0.170 4.469 4.640 -0.002 0.000 0.194 27 D C 2.253 178.562 176.300 0.015 0.000 0.994 27 D CA 1.357 55.361 54.000 0.006 0.000 0.830 27 D CB -0.312 40.491 40.800 0.004 0.000 0.959 27 D HN 0.265 nan 8.370 nan 0.000 0.452 28 M N 0.160 119.763 119.600 0.005 0.000 2.106 28 M HA -0.133 4.346 4.480 -0.002 0.000 0.259 28 M C 2.521 178.843 176.300 0.037 0.000 1.068 28 M CA 0.976 56.285 55.300 0.014 0.000 1.100 28 M CB -0.955 31.643 32.600 -0.004 0.000 1.351 28 M HN 0.080 nan 8.290 nan 0.000 0.404 29 L N -0.179 121.061 121.223 0.029 0.000 2.027 29 L HA -0.224 4.115 4.340 -0.002 0.000 0.206 29 L C 2.616 179.590 176.870 0.173 0.000 1.074 29 L CA 1.267 56.155 54.840 0.079 0.000 0.745 29 L CB -0.557 41.501 42.059 -0.001 0.000 0.898 29 L HN 0.315 nan 8.230 nan 0.000 0.433 30 K N -0.289 120.173 120.400 0.103 0.000 2.032 30 K HA -0.262 4.057 4.320 -0.002 0.000 0.209 30 K C 2.137 178.778 176.600 0.068 0.000 1.048 30 K CA 1.576 57.913 56.287 0.083 0.000 0.927 30 K CB -0.220 32.308 32.500 0.046 0.000 0.712 30 K HN 0.374 nan 8.250 nan 0.000 0.441 31 Q N 0.596 120.430 119.800 0.058 0.000 2.096 31 Q HA -0.171 4.168 4.340 -0.002 0.000 0.204 31 Q C 1.550 177.584 176.000 0.056 0.000 0.982 31 Q CA 1.272 57.101 55.803 0.045 0.000 0.850 31 Q CB 0.014 28.773 28.738 0.036 0.000 0.901 31 Q HN 0.229 nan 8.270 nan 0.000 0.422 32 D N -1.560 118.901 120.400 0.101 0.000 2.336 32 D HA 0.018 4.657 4.640 -0.002 0.000 0.229 32 D C 0.439 176.802 176.300 0.104 0.000 1.061 32 D CA 0.798 54.876 54.000 0.130 0.000 0.875 32 D CB 0.321 41.236 40.800 0.192 0.000 0.904 32 D HN 0.470 nan 8.370 nan 0.000 0.525 33 G N 0.403 109.232 108.800 0.047 0.000 2.134 33 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.209 33 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.209 33 G C -0.294 174.459 174.900 -0.245 0.000 0.993 33 G CA -0.386 44.646 45.100 -0.112 0.000 0.669 33 G HN 0.282 nan 8.290 nan 0.000 0.519 34 Y N 0.519 120.818 120.300 -0.002 0.000 2.331 34 Y HA 0.533 5.081 4.550 -0.003 0.000 0.338 34 Y C 0.898 176.796 175.900 -0.003 0.000 0.992 34 Y CA -0.774 57.325 58.100 -0.002 0.000 1.121 34 Y CB 1.363 39.824 38.460 0.001 0.000 1.184 34 Y HN -0.007 nan 8.280 nan 0.000 0.469 35 K N 4.121 124.585 120.400 0.107 0.000 2.228 35 K HA 0.375 4.694 4.320 -0.002 0.000 0.284 35 K C -1.001 175.650 176.600 0.086 0.000 1.088 35 K CA -0.177 56.153 56.287 0.071 0.000 0.941 35 K CB -0.056 32.464 32.500 0.033 0.000 1.158 35 K HN 0.449 nan 8.250 nan 0.000 0.438 36 V N -0.392 119.565 119.914 0.072 0.000 3.114 36 V HA 0.556 4.675 4.120 -0.002 0.000 0.308 36 V C -0.099 176.010 176.094 0.026 0.000 1.168 36 V CA -1.169 61.161 62.300 0.050 0.000 1.015 36 V CB 1.777 33.627 31.823 0.045 0.000 1.050 36 V HN 0.698 nan 8.190 nan 0.000 0.433 37 T N -2.046 112.517 114.554 0.015 0.000 2.883 37 T HA 0.381 4.729 4.350 -0.002 0.000 0.284 37 T C 0.638 175.334 174.700 -0.007 0.000 1.041 37 T CA -0.213 61.889 62.100 0.004 0.000 1.007 37 T CB 1.976 70.847 68.868 0.006 0.000 1.220 37 T HN 0.749 nan 8.240 nan 0.000 0.552 38 Q N 0.165 119.957 119.800 -0.012 0.000 2.084 38 Q HA -0.151 4.188 4.340 -0.002 0.000 0.202 38 Q C 2.293 178.282 176.000 -0.019 0.000 0.978 38 Q CA 2.138 57.927 55.803 -0.023 0.000 0.844 38 Q CB -0.922 27.805 28.738 -0.019 0.000 0.898 38 Q HN 0.863 nan 8.270 nan 0.000 0.426 39 A N 0.274 123.090 122.820 -0.007 0.000 1.859 39 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 39 A C 2.341 179.925 177.584 0.001 0.000 1.198 39 A CA 2.381 54.417 52.037 -0.002 0.000 0.629 39 A CB -1.266 17.735 19.000 0.003 0.000 0.830 39 A HN 0.511 nan 8.150 nan 0.000 0.446 40 T N -0.525 114.032 114.554 0.005 0.000 2.759 40 T HA -0.120 4.229 4.350 -0.002 0.000 0.269 40 T C 1.836 176.540 174.700 0.006 0.000 1.042 40 T CA 1.560 63.669 62.100 0.015 0.000 1.140 40 T CB -0.383 68.498 68.868 0.022 0.000 0.864 40 T HN 0.158 nan 8.240 nan 0.000 0.455 41 V N 1.017 120.917 119.914 -0.022 0.000 2.427 41 V HA -0.144 3.975 4.120 -0.002 0.000 0.248 41 V C 2.662 178.717 176.094 -0.064 0.000 1.051 41 V CA 1.833 64.098 62.300 -0.059 0.000 1.048 41 V CB -0.699 31.064 31.823 -0.101 0.000 0.666 41 V HN 0.511 nan 8.190 nan 0.000 0.456 42 S N -0.079 115.596 115.700 -0.041 0.000 2.359 42 S HA -0.268 4.200 4.470 -0.002 0.000 0.224 42 S C 2.188 176.783 174.600 -0.009 0.000 1.035 42 S CA 1.958 60.145 58.200 -0.021 0.000 1.018 42 S CB -0.226 62.969 63.200 -0.007 0.000 0.876 42 S HN 0.587 nan 8.310 nan 0.000 0.448 43 R N 0.474 120.976 120.500 0.004 0.000 2.073 43 R HA -0.071 4.268 4.340 -0.002 0.000 0.234 43 R C 2.076 178.390 176.300 0.022 0.000 1.134 43 R CA 1.822 57.935 56.100 0.022 0.000 0.952 43 R CB -0.619 29.703 30.300 0.038 0.000 0.850 43 R HN 0.425 nan 8.270 nan 0.000 0.433 44 D N 0.576 120.986 120.400 0.018 0.000 2.116 44 D HA -0.168 4.471 4.640 -0.002 0.000 0.193 44 D C 1.771 177.965 176.300 -0.177 0.000 0.998 44 D CA 1.191 55.150 54.000 -0.068 0.000 0.836 44 D CB -0.124 40.652 40.800 -0.040 0.000 0.951 44 D HN 0.153 nan 8.370 nan 0.000 0.449 45 I N 0.192 120.704 120.570 -0.096 0.000 2.286 45 I HA -0.243 3.926 4.170 -0.002 0.000 0.248 45 I C 2.231 178.345 176.117 -0.004 0.000 1.115 45 I CA 1.039 62.307 61.300 -0.052 0.000 1.392 45 I CB -0.016 37.982 38.000 -0.004 0.000 1.065 45 I HN -0.050 nan 8.210 nan 0.000 0.418 46 K N 1.010 121.410 120.400 0.000 0.000 2.025 46 K HA -0.181 4.138 4.320 -0.002 0.000 0.207 46 K C 1.901 178.548 176.600 0.078 0.000 1.049 46 K CA 1.483 57.778 56.287 0.013 0.000 0.933 46 K CB 0.001 32.505 32.500 0.007 0.000 0.714 46 K HN 0.323 nan 8.250 nan 0.000 0.438 47 E N 0.508 120.741 120.200 0.056 0.000 2.106 47 E HA -0.159 4.190 4.350 -0.002 0.000 0.192 47 E C 1.910 178.564 176.600 0.091 0.000 0.984 47 E CA 0.936 57.393 56.400 0.096 0.000 0.806 47 E CB -0.027 29.734 29.700 0.101 0.000 0.750 47 E HN 0.323 nan 8.360 nan 0.000 0.458 48 L N 0.061 121.270 121.223 -0.024 0.000 2.492 48 L HA 0.000 4.339 4.340 -0.002 0.000 0.223 48 L C -0.018 176.922 176.870 0.117 0.000 1.132 48 L CA 0.191 54.999 54.840 -0.054 0.000 0.850 48 L CB -0.309 41.640 42.059 -0.183 0.000 0.966 48 L HN 0.245 nan 8.230 nan 0.000 0.454 49 H N -1.364 117.681 119.070 -0.041 0.000 2.862 49 H HA -0.144 4.411 4.556 -0.001 0.000 0.290 49 H C 0.184 175.511 175.328 -0.003 0.000 1.211 49 H CA 0.243 56.282 56.048 -0.015 0.000 1.140 49 H CB -2.191 27.564 29.762 -0.011 0.000 1.341 49 H HN 0.175 nan 8.280 nan 0.000 0.392 50 L N -0.138 121.147 121.223 0.105 0.000 2.472 50 L HA 0.420 4.759 4.340 -0.002 0.000 0.260 50 L C 1.031 177.960 176.870 0.098 0.000 1.209 50 L CA -0.185 54.717 54.840 0.102 0.000 0.817 50 L CB 0.817 42.947 42.059 0.118 0.000 1.106 50 L HN 0.154 nan 8.230 nan 0.000 0.479 51 V N -0.948 119.011 119.914 0.074 0.000 3.007 51 V HA 0.456 4.575 4.120 -0.002 0.000 0.311 51 V C -0.663 175.314 176.094 -0.196 0.000 1.120 51 V CA -1.149 61.133 62.300 -0.030 0.000 0.980 51 V CB 1.818 33.620 31.823 -0.035 0.000 1.033 51 V HN 0.719 nan 8.190 nan 0.000 0.429 52 K N 2.734 122.892 120.400 -0.404 0.000 2.263 52 K HA 0.618 4.937 4.320 -0.002 0.000 0.282 52 K C -0.948 175.521 176.600 -0.219 0.000 1.089 52 K CA -0.458 55.428 56.287 -0.668 0.000 0.907 52 K CB 1.107 33.083 32.500 -0.874 0.000 1.148 52 K HN 0.743 nan 8.250 nan 0.000 0.470 53 V N 6.649 126.492 119.914 -0.119 0.000 2.498 53 V HA 0.248 4.367 4.120 -0.002 0.000 0.279 53 V C -2.153 173.963 176.094 0.037 0.000 1.048 53 V CA -2.102 60.185 62.300 -0.021 0.000 0.967 53 V CB 0.967 32.773 31.823 -0.028 0.000 0.988 53 V HN 0.785 nan 8.190 nan 0.000 0.473 54 P HA 0.223 nan 4.420 nan 0.000 0.276 54 P C 0.240 177.433 177.300 -0.178 0.000 1.253 54 P CA -0.002 62.983 63.100 -0.192 0.000 0.766 54 P CB 0.476 32.094 31.700 -0.136 0.000 0.845 55 T N 0.166 114.591 114.554 -0.216 0.000 2.833 55 T HA 0.227 4.576 4.350 -0.002 0.000 0.292 55 T C 1.112 175.740 174.700 -0.120 0.000 1.031 55 T CA -0.300 61.725 62.100 -0.125 0.000 0.937 55 T CB 0.398 69.210 68.868 -0.093 0.000 1.256 55 T HN 0.092 nan 8.240 nan 0.000 0.551 56 N N 0.561 119.213 118.700 -0.080 0.000 2.405 56 N HA 0.018 4.757 4.740 -0.002 0.000 0.175 56 N C 1.203 176.674 175.510 -0.066 0.000 1.051 56 N CA 0.640 53.650 53.050 -0.067 0.000 0.899 56 N CB -0.525 37.935 38.487 -0.045 0.000 1.000 56 N HN 0.859 nan 8.380 nan 0.000 0.451 57 N N -0.406 118.254 118.700 -0.067 0.000 2.322 57 N HA 0.163 4.902 4.740 -0.002 0.000 0.216 57 N C 0.736 176.200 175.510 -0.077 0.000 1.144 57 N CA 0.389 53.404 53.050 -0.057 0.000 0.830 57 N CB 0.181 38.645 38.487 -0.039 0.000 1.034 57 N HN 0.008 nan 8.380 nan 0.000 0.484 58 G N -0.804 107.928 108.800 -0.114 0.000 2.147 58 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.244 58 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.244 58 G C 0.032 174.809 174.900 -0.205 0.000 1.005 58 G CA 0.431 45.445 45.100 -0.144 0.000 0.713 58 G HN 0.906 nan 8.290 nan 0.000 0.515 59 S N -1.496 114.052 115.700 -0.252 0.000 2.806 59 S HA 0.864 5.333 4.470 -0.002 0.000 0.306 59 S C -0.843 173.522 174.600 -0.392 0.000 1.167 59 S CA -1.118 56.935 58.200 -0.246 0.000 0.847 59 S CB 1.875 65.036 63.200 -0.065 0.000 1.216 59 S HN 0.606 nan 8.310 nan 0.000 0.532 60 Y N 0.801 121.088 120.300 -0.022 0.000 2.429 60 Y HA 0.716 5.270 4.550 0.007 0.000 0.342 60 Y C 0.105 175.984 175.900 -0.035 0.000 1.004 60 Y CA -0.677 57.393 58.100 -0.051 0.000 1.075 60 Y CB 1.991 40.407 38.460 -0.073 0.000 1.214 60 Y HN 0.911 nan 8.280 nan 0.000 0.455 61 K N 1.737 122.190 120.400 0.088 0.000 2.498 61 K HA 0.472 4.791 4.320 -0.002 0.000 0.254 61 K C -1.981 174.630 176.600 0.018 0.000 0.933 61 K CA -0.793 55.544 56.287 0.084 0.000 0.806 61 K CB 1.507 34.044 32.500 0.062 0.000 1.301 61 K HN 0.632 nan 8.250 nan 0.000 0.432 62 Y N 0.846 121.170 120.300 0.040 0.000 2.326 62 Y HA 0.308 4.854 4.550 -0.006 0.000 0.333 62 Y C 0.688 176.597 175.900 0.014 0.000 1.240 62 Y CA 0.800 58.913 58.100 0.021 0.000 1.365 62 Y CB 1.733 40.195 38.460 0.004 0.000 1.289 62 Y HN 0.747 nan 8.280 nan 0.000 0.548 63 S N 2.448 118.238 115.700 0.150 0.000 2.547 63 S HA 0.432 4.901 4.470 -0.002 0.000 0.270 63 S C -1.384 173.258 174.600 0.070 0.000 1.150 63 S CA -0.976 57.272 58.200 0.080 0.000 0.850 63 S CB 0.561 63.781 63.200 0.034 0.000 1.118 63 S HN 0.487 nan 8.310 nan 0.000 0.461 64 L N 0.000 121.252 121.223 0.049 0.000 2.949 64 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 64 L CA 0.000 54.863 54.840 0.039 0.000 0.813 64 L CB 0.000 42.074 42.059 0.025 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502