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 1nr4_1_B DATA FIRST_RESID 8 DATA SEQUENCE REccLEYFKG AIPLRKLKTW YQTSEDcSRD AIVFVTVQGR AIcSDPNNKR DATA SEQUENCE VKNAVKYLQS LERS 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.313 176.300 0.022 0.000 0.893 8 R CA 0.000 56.109 56.100 0.016 0.000 0.921 8 R CB 0.000 30.305 30.300 0.007 0.000 0.687 9 E N 0.717 120.939 120.200 0.036 0.000 2.207 9 E HA 0.657 5.635 4.350 1.047 0.000 0.270 9 E C -0.787 175.839 176.600 0.043 0.000 0.927 9 E CA -0.862 55.567 56.400 0.049 0.000 0.799 9 E CB 1.961 31.712 29.700 0.085 0.000 1.172 9 E HN 0.013 nan 8.360 nan 0.000 0.404 10 c N 2.116 120.737 118.600 0.036 0.000 2.498 10 c HA 0.437 5.635 4.570 1.047 0.000 0.316 10 c C -0.119 173.984 174.090 0.022 0.000 1.209 10 c CA -0.939 55.403 56.329 0.022 0.000 1.518 10 c CB 1.003 43.519 42.510 0.010 0.000 2.147 10 c HN 0.932 nan 8.230 nan 0.000 0.483 11 c N 5.735 124.341 118.600 0.010 0.000 2.281 11 c HA 0.305 5.503 4.570 1.047 0.000 0.336 11 c C 1.626 175.698 174.090 -0.029 0.000 1.217 11 c CA -0.385 55.948 56.329 0.007 0.000 1.730 11 c CB -1.202 41.324 42.510 0.027 0.000 2.338 11 c HN 0.937 nan 8.230 nan 0.000 0.521 12 L N 3.909 125.127 121.223 -0.008 0.000 2.056 12 L HA 0.057 5.025 4.340 1.047 0.000 0.207 12 L C 1.341 178.177 176.870 -0.058 0.000 1.078 12 L CA 1.813 56.640 54.840 -0.022 0.000 0.749 12 L CB -0.847 41.215 42.059 0.005 0.000 0.901 12 L HN 0.885 nan 8.230 nan 0.000 0.433 13 E N -2.546 117.628 120.200 -0.044 0.000 2.390 13 E HA 0.203 5.181 4.350 1.047 0.000 0.280 13 E C -1.364 175.249 176.600 0.022 0.000 0.992 13 E CA -0.771 55.571 56.400 -0.098 0.000 0.790 13 E CB 0.620 30.289 29.700 -0.052 0.000 1.248 13 E HN -0.014 nan 8.360 nan 0.000 0.447 14 Y N 0.923 121.265 120.300 0.070 0.000 2.578 14 Y HA 0.089 5.260 4.550 1.036 0.000 0.339 14 Y C 0.716 176.714 175.900 0.163 0.000 1.231 14 Y CA -0.758 57.406 58.100 0.105 0.000 1.461 14 Y CB 0.398 38.907 38.460 0.081 0.000 1.323 14 Y HN 0.458 nan 8.280 nan 0.000 0.590 15 F N 3.453 123.536 119.950 0.222 0.000 2.545 15 F HA 0.152 5.319 4.527 1.066 0.000 0.348 15 F C -0.336 175.531 175.800 0.110 0.000 1.163 15 F CA -0.648 57.433 58.000 0.134 0.000 1.331 15 F CB 0.351 39.425 39.000 0.125 0.000 1.138 15 F HN 0.332 nan 8.300 nan 0.000 0.602 16 K N 3.740 123.801 120.400 -0.566 0.000 2.376 16 K HA 0.663 5.611 4.320 1.047 0.000 0.257 16 K C -0.190 175.873 176.600 -0.896 0.000 0.939 16 K CA -0.435 55.559 56.287 -0.489 0.000 0.809 16 K CB 1.509 33.846 32.500 -0.272 0.000 1.121 16 K HN 1.009 nan 8.250 nan 0.000 0.425 17 G N 1.146 109.661 108.800 -0.475 0.000 2.434 17 G HA2 0.164 4.752 3.960 1.047 0.000 0.671 17 G HA3 0.164 4.752 3.960 1.047 0.000 0.671 17 G C -1.423 173.444 174.900 -0.055 0.000 1.280 17 G CA -0.594 44.316 45.100 -0.318 0.000 0.975 17 G HN 0.701 nan 8.290 nan 0.000 0.510 18 A N -0.812 122.030 122.820 0.038 0.000 2.304 18 A HA 0.801 5.749 4.320 1.047 0.000 0.301 18 A C -0.244 177.447 177.584 0.177 0.000 1.132 18 A CA 0.012 52.097 52.037 0.081 0.000 0.819 18 A CB 1.335 20.341 19.000 0.010 0.000 1.094 18 A HN 2.178 nan 8.150 nan 0.000 0.492 19 I N 2.592 123.203 120.570 0.069 0.000 2.410 19 I HA 0.547 5.345 4.170 1.047 0.000 0.286 19 I C -2.532 173.518 176.117 -0.112 0.000 1.009 19 I CA -2.849 58.436 61.300 -0.025 0.000 1.111 19 I CB 1.353 39.250 38.000 -0.170 0.000 1.262 19 I HN 0.351 nan 8.210 nan 0.000 0.443 20 P HA 0.218 nan 4.420 nan 0.000 0.268 20 P C 0.987 178.187 177.300 -0.168 0.000 1.204 20 P CA -0.217 62.815 63.100 -0.114 0.000 0.768 20 P CB 0.658 32.315 31.700 -0.073 0.000 0.842 21 L N 2.449 123.527 121.223 -0.243 0.000 2.079 21 L HA -0.213 4.755 4.340 1.047 0.000 0.210 21 L C 2.420 179.183 176.870 -0.178 0.000 1.081 21 L CA 1.509 56.139 54.840 -0.349 0.000 0.752 21 L CB -0.706 40.908 42.059 -0.741 0.000 0.896 21 L HN 0.508 nan 8.230 nan 0.000 0.433 22 R N 0.603 121.026 120.500 -0.128 0.000 2.241 22 R HA -0.138 4.830 4.340 1.047 0.000 0.224 22 R C 1.598 177.895 176.300 -0.004 0.000 1.101 22 R CA 0.979 57.059 56.100 -0.033 0.000 0.995 22 R CB -0.375 29.906 30.300 -0.031 0.000 0.870 22 R HN 0.358 nan 8.270 nan 0.000 0.463 23 K N 0.915 121.296 120.400 -0.031 0.000 2.426 23 K HA 0.184 5.132 4.320 1.047 0.000 0.193 23 K C 0.244 176.844 176.600 0.001 0.000 1.028 23 K CA 0.147 56.424 56.287 -0.018 0.000 1.047 23 K CB 0.208 32.685 32.500 -0.039 0.000 0.821 23 K HN 0.197 nan 8.250 nan 0.000 0.513 24 L N 1.182 122.418 121.223 0.021 0.000 2.292 24 L HA 0.198 5.166 4.340 1.047 0.000 0.284 24 L C 1.310 178.263 176.870 0.139 0.000 1.065 24 L CA -0.209 54.675 54.840 0.074 0.000 0.806 24 L CB 1.276 43.377 42.059 0.070 0.000 1.175 24 L HN -0.061 nan 8.230 nan 0.000 0.431 25 K N 0.845 121.333 120.400 0.147 0.000 2.240 25 K HA 0.159 5.107 4.320 1.047 0.000 0.202 25 K C 0.535 177.235 176.600 0.166 0.000 1.053 25 K CA 0.474 56.841 56.287 0.133 0.000 0.973 25 K CB 0.803 33.364 32.500 0.101 0.000 0.924 25 K HN 0.681 nan 8.250 nan 0.000 0.477 26 T N -1.053 113.640 114.554 0.232 0.000 2.665 26 T HA 0.423 5.401 4.350 1.047 0.000 0.303 26 T C -2.275 172.683 174.700 0.430 0.000 1.334 26 T CA -0.835 61.432 62.100 0.277 0.000 1.011 26 T CB 0.927 69.874 68.868 0.131 0.000 1.573 26 T HN 0.370 nan 8.240 nan 0.000 0.492 27 W N 1.669 123.065 121.300 0.161 0.000 3.075 27 W HA 0.709 5.996 4.660 1.045 0.000 0.334 27 W C -2.454 174.136 176.519 0.119 0.000 1.243 27 W CA -1.336 56.045 57.345 0.059 0.000 1.170 27 W CB 0.340 29.783 29.460 -0.028 0.000 1.452 27 W HN 0.895 nan 8.180 nan 0.000 0.572 28 Y N -0.434 119.755 120.300 -0.185 0.000 2.638 28 Y HA 0.637 5.180 4.550 -0.011 0.000 0.335 28 Y C -1.708 174.157 175.900 -0.058 0.000 1.155 28 Y CA -1.427 56.413 58.100 -0.434 0.000 1.046 28 Y CB 1.654 39.922 38.460 -0.319 0.000 1.303 28 Y HN 0.643 nan 8.280 nan 0.000 0.460 29 Q N 1.521 121.330 119.800 0.014 0.000 2.305 29 Q HA 0.616 5.584 4.340 1.047 0.000 0.271 29 Q C -1.690 174.372 176.000 0.103 0.000 1.046 29 Q CA -0.630 55.204 55.803 0.051 0.000 0.798 29 Q CB 2.599 31.444 28.738 0.178 0.000 1.286 29 Q HN 0.925 nan 8.270 nan 0.000 0.435 30 T N 1.329 115.938 114.554 0.092 0.000 2.918 30 T HA 0.398 5.376 4.350 1.047 0.000 0.286 30 T C 0.317 175.057 174.700 0.066 0.000 1.026 30 T CA -0.211 61.948 62.100 0.098 0.000 1.031 30 T CB 1.388 70.335 68.868 0.131 0.000 1.046 30 T HN 0.677 nan 8.240 nan 0.000 0.479 31 S N -0.156 115.576 115.700 0.054 0.000 2.900 31 S HA 0.274 5.372 4.470 1.047 0.000 0.253 31 S C 0.106 174.729 174.600 0.038 0.000 1.029 31 S CA -0.528 57.700 58.200 0.047 0.000 1.096 31 S CB 0.223 63.449 63.200 0.044 0.000 1.067 31 S HN 0.425 nan 8.310 nan 0.000 0.610 32 E N 2.851 123.072 120.200 0.035 0.000 2.391 32 E HA 0.312 5.290 4.350 1.047 0.000 0.255 32 E C -0.250 176.365 176.600 0.024 0.000 1.187 32 E CA -0.482 55.934 56.400 0.026 0.000 0.941 32 E CB 0.255 29.969 29.700 0.024 0.000 1.010 32 E HN 0.494 nan 8.360 nan 0.000 0.458 33 D N -0.433 119.977 120.400 0.017 0.000 2.525 33 D HA -0.089 5.179 4.640 1.047 0.000 0.235 33 D C 0.665 176.971 176.300 0.011 0.000 1.137 33 D CA 1.245 55.252 54.000 0.013 0.000 0.868 33 D CB 0.146 40.951 40.800 0.009 0.000 1.180 33 D HN 0.646 nan 8.370 nan 0.000 0.465 34 c N 1.818 120.420 118.600 0.004 0.000 4.933 34 c HA -0.256 4.942 4.570 1.047 0.000 0.249 34 c C 1.941 176.031 174.090 0.000 0.000 1.406 34 c CA 1.119 57.445 56.329 -0.004 0.000 1.505 34 c CB -3.201 39.308 42.510 -0.001 0.000 1.870 34 c HN 0.707 nan 8.230 nan 0.000 0.651 35 S N 0.825 116.535 115.700 0.017 0.000 2.436 35 S HA 0.109 5.207 4.470 1.047 0.000 0.228 35 S C 1.162 175.788 174.600 0.043 0.000 1.014 35 S CA 1.317 59.537 58.200 0.034 0.000 0.950 35 S CB -0.600 62.628 63.200 0.047 0.000 0.784 35 S HN 1.150 nan 8.310 nan 0.000 0.504 36 R N 0.684 121.204 120.500 0.032 0.000 3.951 36 R HA -0.136 4.832 4.340 1.047 0.000 0.352 36 R C -0.923 175.485 176.300 0.181 0.000 1.178 36 R CA 0.662 56.796 56.100 0.057 0.000 0.949 36 R CB -2.597 27.633 30.300 -0.117 0.000 1.452 36 R HN 0.439 nan 8.270 nan 0.000 0.540 37 D N -2.054 118.413 120.400 0.112 0.000 2.811 37 D HA -0.208 5.060 4.640 1.047 0.000 0.231 37 D C 0.265 176.623 176.300 0.096 0.000 1.157 37 D CA 1.669 55.725 54.000 0.094 0.000 0.716 37 D CB -1.087 39.763 40.800 0.085 0.000 1.077 37 D HN 0.656 nan 8.370 nan 0.000 0.428 38 A N 0.200 123.096 122.820 0.127 0.000 2.407 38 A HA 0.385 5.333 4.320 1.047 0.000 0.248 38 A C 0.752 178.299 177.584 -0.062 0.000 1.082 38 A CA -0.250 51.854 52.037 0.111 0.000 0.785 38 A CB 0.561 19.673 19.000 0.185 0.000 1.020 38 A HN 0.218 nan 8.150 nan 0.000 0.489 39 I N 2.574 123.047 120.570 -0.162 0.000 2.396 39 I HA 0.139 4.937 4.170 1.047 0.000 0.289 39 I C -0.096 175.729 176.117 -0.486 0.000 1.056 39 I CA 0.161 61.268 61.300 -0.322 0.000 1.365 39 I CB 0.659 38.367 38.000 -0.487 0.000 1.407 39 I HN 0.236 nan 8.210 nan 0.000 0.509 40 V N 8.242 127.807 119.914 -0.581 0.000 2.350 40 V HA 0.323 5.071 4.120 1.047 0.000 0.276 40 V C -0.073 175.730 176.094 -0.486 0.000 1.028 40 V CA -0.535 61.408 62.300 -0.595 0.000 0.860 40 V CB 0.792 32.033 31.823 -0.970 0.000 0.990 40 V HN 0.338 nan 8.190 nan 0.000 0.453 41 F N 3.619 123.540 119.950 -0.048 0.000 2.404 41 F HA 0.479 5.639 4.527 1.055 0.000 0.345 41 F C 0.321 176.144 175.800 0.039 0.000 1.110 41 F CA -0.703 57.321 58.000 0.039 0.000 1.130 41 F CB 1.593 40.592 39.000 -0.001 0.000 1.129 41 F HN 0.179 nan 8.300 nan 0.000 0.500 42 V N 2.898 122.986 119.914 0.290 0.000 2.370 42 V HA 0.265 5.013 4.120 1.047 0.000 0.279 42 V C 0.291 176.480 176.094 0.158 0.000 1.029 42 V CA -0.762 61.655 62.300 0.195 0.000 0.870 42 V CB 1.252 33.189 31.823 0.190 0.000 0.984 42 V HN 0.883 nan 8.190 nan 0.000 0.451 43 T N 1.883 116.495 114.554 0.096 0.000 2.847 43 T HA 0.344 5.322 4.350 1.047 0.000 0.279 43 T C 1.195 175.927 174.700 0.054 0.000 0.984 43 T CA -0.542 61.593 62.100 0.060 0.000 0.988 43 T CB 1.549 70.426 68.868 0.015 0.000 1.040 43 T HN 0.152 nan 8.240 nan 0.000 0.528 44 V N 1.510 121.450 119.914 0.043 0.000 2.594 44 V HA -0.133 4.615 4.120 1.047 0.000 0.253 44 V C 2.554 178.665 176.094 0.029 0.000 1.069 44 V CA 1.691 64.013 62.300 0.038 0.000 1.082 44 V CB -1.069 30.774 31.823 0.034 0.000 0.680 44 V HN 0.850 nan 8.190 nan 0.000 0.469 45 Q N 0.236 120.050 119.800 0.023 0.000 2.482 45 Q HA 0.250 5.218 4.340 1.047 0.000 0.209 45 Q C 1.602 177.615 176.000 0.022 0.000 0.961 45 Q CA 0.766 56.581 55.803 0.019 0.000 0.945 45 Q CB 0.003 28.749 28.738 0.013 0.000 1.012 45 Q HN 0.668 nan 8.270 nan 0.000 0.515 46 G N 0.659 109.477 108.800 0.030 0.000 2.160 46 G HA2 -0.298 4.290 3.960 1.047 0.000 0.244 46 G HA3 -0.298 4.290 3.960 1.047 0.000 0.244 46 G C -0.172 174.748 174.900 0.034 0.000 1.022 46 G CA -0.078 45.042 45.100 0.033 0.000 0.741 46 G HN 0.221 nan 8.290 nan 0.000 0.508 47 R N -0.487 120.033 120.500 0.033 0.000 2.856 47 R HA 0.823 5.791 4.340 1.047 0.000 0.258 47 R C -0.008 176.319 176.300 0.045 0.000 1.066 47 R CA -0.166 55.953 56.100 0.031 0.000 1.045 47 R CB 1.604 31.912 30.300 0.014 0.000 1.178 47 R HN 0.589 nan 8.270 nan 0.000 0.499 48 A N 1.656 124.502 122.820 0.044 0.000 2.342 48 A HA 0.605 5.553 4.320 1.047 0.000 0.323 48 A C -0.540 177.047 177.584 0.006 0.000 1.125 48 A CA -0.695 51.376 52.037 0.056 0.000 0.785 48 A CB 0.685 19.739 19.000 0.090 0.000 1.221 48 A HN 0.616 nan 8.150 nan 0.000 0.463 49 I N 2.948 123.514 120.570 -0.006 0.000 2.420 49 I HA 0.227 5.025 4.170 1.047 0.000 0.282 49 I C 0.048 176.172 176.117 0.012 0.000 1.019 49 I CA -0.523 60.727 61.300 -0.083 0.000 1.130 49 I CB 1.258 39.066 38.000 -0.322 0.000 1.262 49 I HN 0.806 nan 8.210 nan 0.000 0.454 50 c N 3.318 121.941 118.600 0.038 0.000 2.527 50 c HA 0.804 6.002 4.570 1.047 0.000 0.396 50 c C 0.433 174.640 174.090 0.195 0.000 1.289 50 c CA -0.238 56.126 56.329 0.059 0.000 2.047 50 c CB 0.098 42.647 42.510 0.066 0.000 2.568 50 c HN 0.743 nan 8.230 nan 0.000 0.573 51 S N 0.819 116.598 115.700 0.132 0.000 2.595 51 S HA 0.418 5.516 4.470 1.047 0.000 0.281 51 S C -1.104 173.350 174.600 -0.244 0.000 1.117 51 S CA -0.346 57.923 58.200 0.114 0.000 0.873 51 S CB 1.419 64.728 63.200 0.183 0.000 1.108 51 S HN 0.929 nan 8.310 nan 0.000 0.477 52 D N 2.846 122.892 120.400 -0.589 0.000 2.363 52 D HA 0.162 5.430 4.640 1.047 0.000 0.263 52 D C -1.248 174.762 176.300 -0.483 0.000 1.258 52 D CA -1.715 51.609 54.000 -1.127 0.000 0.907 52 D CB 0.988 41.335 40.800 -0.755 0.000 1.107 52 D HN 0.086 nan 8.370 nan 0.000 0.495 53 P HA -0.077 nan 4.420 nan 0.000 0.226 53 P C 0.402 177.617 177.300 -0.142 0.000 1.153 53 P CA 0.518 63.502 63.100 -0.192 0.000 0.777 53 P CB 0.480 32.111 31.700 -0.115 0.000 0.794 54 N N -0.499 118.109 118.700 -0.153 0.000 2.336 54 N HA -0.008 5.360 4.740 1.047 0.000 0.189 54 N C 0.699 176.161 175.510 -0.080 0.000 1.113 54 N CA 0.161 53.156 53.050 -0.091 0.000 0.858 54 N CB -0.280 38.170 38.487 -0.061 0.000 0.970 54 N HN 0.273 nan 8.380 nan 0.000 0.471 55 N N 1.793 120.434 118.700 -0.099 0.000 2.514 55 N HA 0.050 5.418 4.740 1.047 0.000 0.277 55 N C 0.731 176.216 175.510 -0.042 0.000 1.126 55 N CA -0.054 52.958 53.050 -0.064 0.000 0.978 55 N CB 1.259 39.708 38.487 -0.064 0.000 1.106 55 N HN -0.052 nan 8.380 nan 0.000 0.461 56 K N 3.021 123.402 120.400 -0.032 0.000 2.057 56 K HA -0.094 4.854 4.320 1.047 0.000 0.207 56 K C 1.734 178.320 176.600 -0.023 0.000 1.049 56 K CA 1.089 57.359 56.287 -0.028 0.000 0.931 56 K CB 0.093 32.578 32.500 -0.025 0.000 0.714 56 K HN 0.562 nan 8.250 nan 0.000 0.440 57 R N 0.673 121.162 120.500 -0.018 0.000 2.096 57 R HA -0.090 4.878 4.340 1.047 0.000 0.235 57 R C 2.361 178.662 176.300 0.001 0.000 1.127 57 R CA 1.074 57.163 56.100 -0.018 0.000 0.968 57 R CB -0.481 29.809 30.300 -0.016 0.000 0.861 57 R HN 0.007 nan 8.270 nan 0.000 0.440 58 V N 1.591 121.529 119.914 0.040 0.000 2.295 58 V HA -0.255 4.493 4.120 1.047 0.000 0.246 58 V C 2.139 178.287 176.094 0.091 0.000 1.049 58 V CA 1.751 64.137 62.300 0.144 0.000 1.024 58 V CB -0.378 31.510 31.823 0.107 0.000 0.648 58 V HN 0.309 nan 8.190 nan 0.000 0.447 59 K N 0.230 120.625 120.400 -0.008 0.000 2.063 59 K HA -0.179 4.769 4.320 1.047 0.000 0.208 59 K C 2.009 178.581 176.600 -0.048 0.000 1.048 59 K CA 1.654 57.907 56.287 -0.057 0.000 0.928 59 K CB -0.334 32.130 32.500 -0.060 0.000 0.713 59 K HN 0.421 nan 8.250 nan 0.000 0.442 60 N N 0.917 119.602 118.700 -0.025 0.000 2.223 60 N HA -0.132 5.236 4.740 1.047 0.000 0.185 60 N C 1.664 177.175 175.510 0.002 0.000 1.016 60 N CA 1.317 54.356 53.050 -0.018 0.000 0.863 60 N CB -0.286 38.184 38.487 -0.028 0.000 0.983 60 N HN 0.205 nan 8.380 nan 0.000 0.429 61 A N 0.607 123.424 122.820 -0.006 0.000 1.898 61 A HA -0.036 4.912 4.320 1.047 0.000 0.216 61 A C 2.482 180.128 177.584 0.104 0.000 1.181 61 A CA 1.047 53.083 52.037 -0.001 0.000 0.620 61 A CB -0.681 18.149 19.000 -0.283 0.000 0.819 61 A HN 0.090 nan 8.150 nan 0.000 0.442 62 V N 0.300 120.225 119.914 0.019 0.000 2.343 62 V HA -0.293 4.455 4.120 1.047 0.000 0.247 62 V C 2.437 178.391 176.094 -0.233 0.000 1.051 62 V CA 2.416 64.499 62.300 -0.360 0.000 1.036 62 V CB -0.716 30.665 31.823 -0.736 0.000 0.654 62 V HN 0.563 nan 8.190 nan 0.000 0.451 63 K N -0.761 119.575 120.400 -0.106 0.000 2.063 63 K HA -0.236 4.712 4.320 1.047 0.000 0.208 63 K C 2.176 178.799 176.600 0.038 0.000 1.048 63 K CA 2.028 58.295 56.287 -0.034 0.000 0.928 63 K CB -0.488 32.003 32.500 -0.014 0.000 0.713 63 K HN 0.566 nan 8.250 nan 0.000 0.442 64 Y N 1.867 122.142 120.300 -0.041 0.000 2.114 64 Y HA -0.255 4.920 4.550 1.042 0.000 0.282 64 Y C 1.735 177.649 175.900 0.024 0.000 1.165 64 Y CA 1.528 59.619 58.100 -0.014 0.000 1.148 64 Y CB -0.365 38.076 38.460 -0.031 0.000 0.972 64 Y HN -0.066 nan 8.280 nan 0.000 0.504 65 L N -0.065 121.056 121.223 -0.170 0.000 2.056 65 L HA -0.244 4.724 4.340 1.047 0.000 0.207 65 L C 2.610 179.460 176.870 -0.034 0.000 1.078 65 L CA 1.638 56.380 54.840 -0.163 0.000 0.749 65 L CB -0.630 41.543 42.059 0.190 0.000 0.901 65 L HN 0.298 nan 8.230 nan 0.000 0.433 66 Q N -0.697 119.131 119.800 0.045 0.000 2.124 66 Q HA -0.163 4.805 4.340 1.047 0.000 0.202 66 Q C 2.382 178.390 176.000 0.013 0.000 0.977 66 Q CA 1.733 57.595 55.803 0.098 0.000 0.850 66 Q CB -0.044 28.757 28.738 0.105 0.000 0.901 66 Q HN 0.408 nan 8.270 nan 0.000 0.429 67 S N 0.660 116.337 115.700 -0.038 0.000 2.428 67 S HA -0.076 5.022 4.470 1.047 0.000 0.230 67 S C 1.710 176.265 174.600 -0.075 0.000 1.014 67 S CA 0.466 58.644 58.200 -0.037 0.000 0.957 67 S CB -0.051 63.141 63.200 -0.014 0.000 0.784 67 S HN 0.199 nan 8.310 nan 0.000 0.499 68 L N 2.027 123.147 121.223 -0.172 0.000 2.109 68 L HA 0.033 5.001 4.340 1.047 0.000 0.207 68 L C 2.049 178.867 176.870 -0.086 0.000 1.086 68 L CA 1.692 56.422 54.840 -0.184 0.000 0.760 68 L CB -0.561 41.265 42.059 -0.389 0.000 0.910 68 L HN 0.200 nan 8.230 nan 0.000 0.437 69 E N -0.076 120.090 120.200 -0.055 0.000 2.085 69 E HA -0.192 4.786 4.350 1.047 0.000 0.194 69 E C 0.752 177.348 176.600 -0.007 0.000 0.994 69 E CA 1.120 57.512 56.400 -0.014 0.000 0.801 69 E CB -0.030 29.682 29.700 0.020 0.000 0.743 69 E HN 0.430 nan 8.360 nan 0.000 0.453 70 R N 0.543 121.040 120.500 -0.005 0.000 2.790 70 R HA 0.266 5.234 4.340 1.047 0.000 0.274 70 R C -1.059 175.241 176.300 -0.001 0.000 1.334 70 R CA -0.151 55.951 56.100 0.002 0.000 1.543 70 R CB 0.468 30.776 30.300 0.012 0.000 1.154 70 R HN 0.007 nan 8.270 nan 0.000 0.601 71 S N 0.000 115.698 115.700 -0.003 0.000 2.498 71 S HA 0.000 5.098 4.470 1.047 0.000 0.327 71 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 71 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 71 S HN 0.000 nan 8.310 nan 0.000 0.517