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_H DATA FIRST_RESID 8 DATA SEQUENCE REccLEYFKG AIPLRKLKTW YQTSEDcSRD AIVFVTVQGR AIcSDPNNKR DATA SEQUENCE VKNAVKYLQS LER 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 0.000 176.315 176.300 0.025 0.000 0.893 8 R CA 0.000 56.110 56.100 0.017 0.000 0.921 8 R CB 0.000 30.308 30.300 0.014 0.000 0.687 9 E N 3.391 123.614 120.200 0.039 0.000 2.227 9 E HA 0.657 5.007 4.350 -0.000 0.000 0.268 9 E C -1.121 175.507 176.600 0.046 0.000 0.907 9 E CA -0.868 55.562 56.400 0.051 0.000 0.786 9 E CB 2.159 31.910 29.700 0.085 0.000 1.191 9 E HN 0.455 nan 8.360 nan 0.000 0.411 10 c N 1.877 120.500 118.600 0.038 0.000 2.563 10 c HA 0.477 5.047 4.570 -0.000 0.000 0.314 10 c C -0.173 173.931 174.090 0.024 0.000 1.199 10 c CA -0.937 55.406 56.329 0.024 0.000 1.564 10 c CB 1.116 43.633 42.510 0.011 0.000 2.173 10 c HN 0.941 nan 8.230 nan 0.000 0.485 11 c N 5.451 124.058 118.600 0.013 0.000 2.281 11 c HA 0.311 4.881 4.570 -0.000 0.000 0.336 11 c C 1.678 175.754 174.090 -0.025 0.000 1.217 11 c CA -0.414 55.922 56.329 0.012 0.000 1.730 11 c CB -1.227 41.303 42.510 0.034 0.000 2.338 11 c HN 0.935 nan 8.230 nan 0.000 0.521 12 L N 3.845 125.066 121.223 -0.003 0.000 2.042 12 L HA -0.002 4.338 4.340 -0.000 0.000 0.210 12 L C 1.326 178.165 176.870 -0.051 0.000 1.076 12 L CA 1.954 56.784 54.840 -0.016 0.000 0.749 12 L CB -0.914 41.151 42.059 0.010 0.000 0.893 12 L HN 0.918 nan 8.230 nan 0.000 0.432 13 E N -2.925 117.251 120.200 -0.039 0.000 2.392 13 E HA 0.165 4.515 4.350 -0.000 0.000 0.281 13 E C -1.359 175.260 176.600 0.031 0.000 1.088 13 E CA -0.763 55.578 56.400 -0.098 0.000 0.850 13 E CB 0.344 30.012 29.700 -0.053 0.000 1.267 13 E HN -0.014 nan 8.360 nan 0.000 0.438 14 Y N 0.867 121.204 120.300 0.061 0.000 2.497 14 Y HA 0.129 4.679 4.550 -0.000 0.000 0.334 14 Y C 0.706 176.692 175.900 0.145 0.000 1.199 14 Y CA -0.802 57.356 58.100 0.097 0.000 1.425 14 Y CB 0.404 38.905 38.460 0.068 0.000 1.291 14 Y HN 0.431 nan 8.280 nan 0.000 0.562 15 F N 3.783 123.856 119.950 0.205 0.000 2.545 15 F HA 0.175 4.702 4.527 0.000 0.000 0.348 15 F C -0.065 175.797 175.800 0.103 0.000 1.163 15 F CA -0.241 57.834 58.000 0.125 0.000 1.331 15 F CB 0.483 39.553 39.000 0.117 0.000 1.138 15 F HN 0.270 nan 8.300 nan 0.000 0.602 16 K N 3.124 123.148 120.400 -0.625 0.000 2.426 16 K HA 0.644 4.964 4.320 -0.000 0.000 0.254 16 K C -0.348 175.793 176.600 -0.766 0.000 0.936 16 K CA 0.048 56.057 56.287 -0.464 0.000 0.801 16 K CB 0.984 33.324 32.500 -0.267 0.000 1.139 16 K HN 1.003 nan 8.250 nan 0.000 0.424 17 G N 1.470 110.055 108.800 -0.358 0.000 2.408 17 G HA2 0.264 4.224 3.960 -0.000 0.000 0.682 17 G HA3 0.264 4.224 3.960 -0.000 0.000 0.682 17 G C -1.486 173.455 174.900 0.068 0.000 1.303 17 G CA -0.446 44.533 45.100 -0.201 0.000 0.966 17 G HN 0.667 nan 8.290 nan 0.000 0.560 18 A N -0.364 122.517 122.820 0.101 0.000 2.306 18 A HA 0.760 5.080 4.320 -0.000 0.000 0.314 18 A C -0.013 177.665 177.584 0.156 0.000 1.164 18 A CA -0.547 51.548 52.037 0.096 0.000 0.822 18 A CB 1.141 20.153 19.000 0.021 0.000 1.130 18 A HN 1.517 nan 8.150 nan 0.000 0.496 19 I N 3.074 123.672 120.570 0.046 0.000 2.406 19 I HA 0.405 4.575 4.170 -0.000 0.000 0.290 19 I C -2.340 173.706 176.117 -0.118 0.000 0.999 19 I CA -2.425 58.846 61.300 -0.048 0.000 1.124 19 I CB 1.633 39.522 38.000 -0.186 0.000 1.289 19 I HN 0.391 nan 8.210 nan 0.000 0.441 20 P HA 0.112 nan 4.420 nan 0.000 0.262 20 P C 1.104 178.298 177.300 -0.176 0.000 1.182 20 P CA -0.051 62.977 63.100 -0.119 0.000 0.761 20 P CB 0.596 32.250 31.700 -0.077 0.000 0.795 21 L N 2.893 123.965 121.223 -0.252 0.000 2.079 21 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 21 L C 2.492 179.248 176.870 -0.190 0.000 1.081 21 L CA 1.604 56.227 54.840 -0.361 0.000 0.752 21 L CB -0.704 40.919 42.059 -0.726 0.000 0.896 21 L HN 0.499 nan 8.230 nan 0.000 0.433 22 R N 0.750 121.174 120.500 -0.126 0.000 2.249 22 R HA -0.163 4.177 4.340 -0.000 0.000 0.230 22 R C 1.615 177.912 176.300 -0.005 0.000 1.121 22 R CA 1.177 57.257 56.100 -0.033 0.000 0.997 22 R CB -0.360 29.921 30.300 -0.033 0.000 0.867 22 R HN 0.368 nan 8.270 nan 0.000 0.465 23 K N 0.706 121.087 120.400 -0.032 0.000 2.393 23 K HA 0.206 4.526 4.320 -0.000 0.000 0.193 23 K C 0.139 176.739 176.600 -0.001 0.000 1.026 23 K CA 0.023 56.298 56.287 -0.020 0.000 1.064 23 K CB 0.313 32.787 32.500 -0.044 0.000 0.833 23 K HN 0.161 nan 8.250 nan 0.000 0.521 24 L N 1.569 122.799 121.223 0.012 0.000 2.290 24 L HA 0.172 4.512 4.340 -0.000 0.000 0.284 24 L C 1.301 178.254 176.870 0.138 0.000 1.078 24 L CA -0.155 54.723 54.840 0.063 0.000 0.815 24 L CB 1.154 43.239 42.059 0.043 0.000 1.162 24 L HN -0.016 nan 8.230 nan 0.000 0.435 25 K N 1.260 121.746 120.400 0.144 0.000 2.172 25 K HA 0.138 4.458 4.320 -0.000 0.000 0.203 25 K C 0.601 177.301 176.600 0.167 0.000 1.040 25 K CA 0.536 56.902 56.287 0.132 0.000 0.974 25 K CB 0.704 33.264 32.500 0.099 0.000 0.857 25 K HN 0.648 nan 8.250 nan 0.000 0.464 26 T N -1.029 113.662 114.554 0.227 0.000 2.671 26 T HA 0.439 4.789 4.350 -0.000 0.000 0.300 26 T C -2.244 172.717 174.700 0.436 0.000 1.238 26 T CA -0.867 61.397 62.100 0.273 0.000 1.020 26 T CB 0.985 69.924 68.868 0.119 0.000 1.503 26 T HN 0.389 nan 8.240 nan 0.000 0.497 27 W N 1.817 123.230 121.300 0.189 0.000 3.118 27 W HA 0.702 5.362 4.660 0.000 0.000 0.328 27 W C -2.408 174.202 176.519 0.151 0.000 1.239 27 W CA -1.314 56.087 57.345 0.093 0.000 1.176 27 W CB 0.336 29.807 29.460 0.018 0.000 1.433 27 W HN 0.883 nan 8.180 nan 0.000 0.562 28 Y N -0.485 119.743 120.300 -0.119 0.000 2.725 28 Y HA 0.649 5.199 4.550 0.000 0.000 0.333 28 Y C -1.781 174.138 175.900 0.033 0.000 1.242 28 Y CA -1.459 56.432 58.100 -0.347 0.000 1.059 28 Y CB 1.574 39.858 38.460 -0.293 0.000 1.306 28 Y HN 0.628 nan 8.280 nan 0.000 0.454 29 Q N 1.276 121.140 119.800 0.108 0.000 2.289 29 Q HA 0.628 4.968 4.340 -0.000 0.000 0.270 29 Q C -1.714 174.372 176.000 0.143 0.000 1.038 29 Q CA -0.622 55.234 55.803 0.088 0.000 0.812 29 Q CB 2.622 31.472 28.738 0.187 0.000 1.300 29 Q HN 0.907 nan 8.270 nan 0.000 0.427 30 T N 1.619 116.246 114.554 0.121 0.000 2.940 30 T HA 0.655 5.005 4.350 -0.000 0.000 0.288 30 T C -0.406 174.339 174.700 0.075 0.000 1.033 30 T CA -0.391 61.777 62.100 0.114 0.000 1.033 30 T CB 1.512 70.464 68.868 0.140 0.000 1.079 30 T HN 0.743 nan 8.240 nan 0.000 0.496 31 S N 0.834 116.571 115.700 0.061 0.000 2.837 31 S HA 0.857 5.327 4.470 -0.000 0.000 0.314 31 S C -0.751 173.874 174.600 0.042 0.000 1.098 31 S CA -0.760 57.470 58.200 0.051 0.000 0.903 31 S CB 1.298 64.526 63.200 0.046 0.000 1.310 31 S HN 0.824 nan 8.310 nan 0.000 0.581 32 E N -0.777 119.444 120.200 0.034 0.000 8.584 32 E HA -0.097 4.253 4.350 -0.000 0.000 0.512 32 E C -1.946 174.669 176.600 0.024 0.000 1.302 32 E CA 0.155 56.571 56.400 0.026 0.000 2.409 32 E CB -0.482 29.233 29.700 0.025 0.000 0.984 32 E HN 0.763 nan 8.360 nan 0.000 0.262 33 D N 0.974 121.384 120.400 0.017 0.000 2.425 33 D HA 0.156 4.796 4.640 -0.000 0.000 0.247 33 D C 0.939 177.245 176.300 0.010 0.000 1.147 33 D CA 1.096 55.103 54.000 0.012 0.000 0.879 33 D CB 0.536 41.340 40.800 0.008 0.000 1.179 33 D HN 0.921 nan 8.370 nan 0.000 0.456 34 c N 1.059 119.661 118.600 0.003 0.000 5.461 34 c HA -0.266 4.304 4.570 -0.000 0.000 0.227 34 c C 2.078 176.168 174.090 0.000 0.000 1.350 34 c CA 0.815 57.141 56.329 -0.005 0.000 1.285 34 c CB -2.605 39.904 42.510 -0.002 0.000 2.111 34 c HN 0.629 nan 8.230 nan 0.000 0.625 35 S N 1.105 116.815 115.700 0.018 0.000 2.453 35 S HA 0.088 4.558 4.470 -0.000 0.000 0.231 35 S C 1.122 175.748 174.600 0.043 0.000 1.005 35 S CA 1.357 59.578 58.200 0.035 0.000 0.949 35 S CB -0.646 62.584 63.200 0.049 0.000 0.774 35 S HN 1.166 nan 8.310 nan 0.000 0.510 36 R N 1.024 121.541 120.500 0.028 0.000 3.875 36 R HA -0.137 4.203 4.340 -0.000 0.000 0.321 36 R C -0.908 175.504 176.300 0.187 0.000 1.196 36 R CA 0.695 56.824 56.100 0.049 0.000 0.868 36 R CB -2.658 27.561 30.300 -0.134 0.000 1.333 36 R HN 0.515 nan 8.270 nan 0.000 0.522 37 D N -2.518 117.951 120.400 0.116 0.000 2.811 37 D HA -0.225 4.415 4.640 -0.000 0.000 0.231 37 D C 0.309 176.666 176.300 0.096 0.000 1.157 37 D CA 1.578 55.636 54.000 0.097 0.000 0.716 37 D CB -1.205 39.646 40.800 0.085 0.000 1.077 37 D HN 0.666 nan 8.370 nan 0.000 0.428 38 A N 0.287 123.180 122.820 0.122 0.000 2.445 38 A HA 0.340 4.660 4.320 -0.000 0.000 0.242 38 A C 0.844 178.387 177.584 -0.069 0.000 1.075 38 A CA -0.183 51.914 52.037 0.100 0.000 0.777 38 A CB 0.546 19.642 19.000 0.160 0.000 1.013 38 A HN 0.251 nan 8.150 nan 0.000 0.493 39 I N 2.810 123.278 120.570 -0.170 0.000 2.452 39 I HA 0.110 4.280 4.170 -0.000 0.000 0.287 39 I C -0.158 175.674 176.117 -0.476 0.000 1.079 39 I CA 0.262 61.369 61.300 -0.322 0.000 1.387 39 I CB 0.665 38.382 38.000 -0.472 0.000 1.404 39 I HN 0.252 nan 8.210 nan 0.000 0.522 40 V N 8.262 127.831 119.914 -0.575 0.000 2.333 40 V HA 0.295 4.415 4.120 -0.000 0.000 0.274 40 V C 0.031 175.827 176.094 -0.496 0.000 1.028 40 V CA -0.564 61.368 62.300 -0.612 0.000 0.851 40 V CB 0.438 31.638 31.823 -1.039 0.000 1.000 40 V HN 0.332 nan 8.190 nan 0.000 0.456 41 F N 3.488 123.408 119.950 -0.051 0.000 2.412 41 F HA 0.456 4.983 4.527 -0.000 0.000 0.348 41 F C 0.387 176.210 175.800 0.037 0.000 1.102 41 F CA -0.514 57.509 58.000 0.038 0.000 1.196 41 F CB 1.351 40.349 39.000 -0.002 0.000 1.144 41 F HN 0.189 nan 8.300 nan 0.000 0.541 42 V N 2.429 122.518 119.914 0.291 0.000 2.370 42 V HA 0.313 4.433 4.120 -0.000 0.000 0.283 42 V C 0.211 176.399 176.094 0.157 0.000 1.023 42 V CA -0.873 61.545 62.300 0.197 0.000 0.857 42 V CB 1.394 33.333 31.823 0.194 0.000 0.985 42 V HN 0.888 nan 8.190 nan 0.000 0.443 43 T N 1.650 116.261 114.554 0.095 0.000 2.847 43 T HA 0.357 4.707 4.350 -0.000 0.000 0.279 43 T C 1.182 175.914 174.700 0.054 0.000 0.984 43 T CA -0.466 61.669 62.100 0.058 0.000 0.988 43 T CB 1.540 70.417 68.868 0.014 0.000 1.040 43 T HN 0.161 nan 8.240 nan 0.000 0.528 44 V N 1.696 121.635 119.914 0.041 0.000 2.490 44 V HA -0.126 3.994 4.120 -0.000 0.000 0.250 44 V C 2.498 178.610 176.094 0.029 0.000 1.061 44 V CA 1.708 64.030 62.300 0.038 0.000 1.064 44 V CB -1.035 30.807 31.823 0.033 0.000 0.670 44 V HN 0.851 nan 8.190 nan 0.000 0.461 45 Q N 0.371 120.184 119.800 0.023 0.000 2.444 45 Q HA 0.315 4.655 4.340 -0.000 0.000 0.206 45 Q C 1.521 177.535 176.000 0.022 0.000 0.948 45 Q CA 0.791 56.605 55.803 0.019 0.000 0.946 45 Q CB 0.010 28.756 28.738 0.014 0.000 1.027 45 Q HN 0.618 nan 8.270 nan 0.000 0.513 46 G N 0.616 109.434 108.800 0.030 0.000 2.142 46 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.225 46 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.225 46 G C -0.313 174.609 174.900 0.036 0.000 1.015 46 G CA -0.342 44.778 45.100 0.034 0.000 0.716 46 G HN 0.215 nan 8.290 nan 0.000 0.508 47 R N -0.265 120.255 120.500 0.034 0.000 2.643 47 R HA 0.778 5.118 4.340 -0.000 0.000 0.272 47 R C 0.214 176.541 176.300 0.044 0.000 0.995 47 R CA -0.011 56.107 56.100 0.031 0.000 1.032 47 R CB 1.579 31.886 30.300 0.011 0.000 1.126 47 R HN 0.532 nan 8.270 nan 0.000 0.505 48 A N 2.495 125.343 122.820 0.047 0.000 2.324 48 A HA 0.609 4.929 4.320 -0.000 0.000 0.330 48 A C -0.416 177.173 177.584 0.008 0.000 1.165 48 A CA -0.701 51.372 52.037 0.059 0.000 0.813 48 A CB 0.657 19.712 19.000 0.091 0.000 1.197 48 A HN 0.657 nan 8.150 nan 0.000 0.484 49 I N 2.752 123.320 120.570 -0.003 0.000 2.448 49 I HA 0.215 4.385 4.170 -0.000 0.000 0.281 49 I C -0.044 176.075 176.117 0.002 0.000 1.027 49 I CA -0.501 60.752 61.300 -0.079 0.000 1.111 49 I CB 1.272 39.094 38.000 -0.297 0.000 1.236 49 I HN 0.821 nan 8.210 nan 0.000 0.452 50 c N 3.176 121.799 118.600 0.038 0.000 2.527 50 c HA 0.808 5.378 4.570 -0.000 0.000 0.396 50 c C 0.415 174.613 174.090 0.181 0.000 1.289 50 c CA -0.247 56.113 56.329 0.052 0.000 2.047 50 c CB 0.267 42.815 42.510 0.065 0.000 2.568 50 c HN 0.738 nan 8.230 nan 0.000 0.573 51 S N 0.925 116.686 115.700 0.101 0.000 2.546 51 S HA 0.392 4.862 4.470 -0.000 0.000 0.274 51 S C -1.100 173.314 174.600 -0.309 0.000 1.121 51 S CA -0.314 57.916 58.200 0.050 0.000 0.887 51 S CB 1.423 64.680 63.200 0.095 0.000 1.094 51 S HN 0.947 nan 8.310 nan 0.000 0.474 52 D N 2.973 122.980 120.400 -0.654 0.000 2.389 52 D HA 0.145 4.785 4.640 -0.000 0.000 0.263 52 D C -1.263 174.749 176.300 -0.480 0.000 1.255 52 D CA -1.643 51.684 54.000 -1.122 0.000 0.914 52 D CB 0.967 41.309 40.800 -0.763 0.000 1.116 52 D HN 0.083 nan 8.370 nan 0.000 0.502 53 P HA -0.079 nan 4.420 nan 0.000 0.226 53 P C 0.444 177.657 177.300 -0.144 0.000 1.153 53 P CA 0.612 63.593 63.100 -0.199 0.000 0.777 53 P CB 0.412 32.040 31.700 -0.120 0.000 0.794 54 N N -0.691 117.922 118.700 -0.145 0.000 2.353 54 N HA -0.011 4.729 4.740 -0.000 0.000 0.185 54 N C 0.701 176.164 175.510 -0.078 0.000 1.098 54 N CA 0.122 53.119 53.050 -0.087 0.000 0.872 54 N CB -0.282 38.170 38.487 -0.058 0.000 0.970 54 N HN 0.250 nan 8.380 nan 0.000 0.467 55 N N 1.916 120.558 118.700 -0.098 0.000 2.520 55 N HA 0.023 4.763 4.740 -0.000 0.000 0.273 55 N C 0.799 176.283 175.510 -0.043 0.000 1.155 55 N CA 0.064 53.076 53.050 -0.064 0.000 0.967 55 N CB 1.217 39.666 38.487 -0.064 0.000 1.092 55 N HN -0.036 nan 8.380 nan 0.000 0.457 56 K N 2.628 123.010 120.400 -0.031 0.000 2.057 56 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 56 K C 1.776 178.363 176.600 -0.022 0.000 1.049 56 K CA 1.159 57.430 56.287 -0.027 0.000 0.931 56 K CB -0.013 32.472 32.500 -0.024 0.000 0.714 56 K HN 0.496 nan 8.250 nan 0.000 0.440 57 R N 1.315 121.805 120.500 -0.016 0.000 2.081 57 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 57 R C 1.989 178.294 176.300 0.007 0.000 1.131 57 R CA 1.298 57.390 56.100 -0.014 0.000 0.960 57 R CB -0.651 29.642 30.300 -0.012 0.000 0.856 57 R HN -0.060 nan 8.270 nan 0.000 0.436 58 V N 1.008 120.950 119.914 0.047 0.000 2.287 58 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 58 V C 2.134 178.286 176.094 0.096 0.000 1.053 58 V CA 2.355 64.746 62.300 0.152 0.000 1.027 58 V CB -0.442 31.438 31.823 0.095 0.000 0.646 58 V HN 0.376 nan 8.190 nan 0.000 0.447 59 K N 0.150 120.544 120.400 -0.011 0.000 2.097 59 K HA -0.126 4.193 4.320 -0.000 0.000 0.205 59 K C 1.995 178.565 176.600 -0.051 0.000 1.050 59 K CA 1.449 57.697 56.287 -0.066 0.000 0.938 59 K CB -0.292 32.165 32.500 -0.073 0.000 0.718 59 K HN 0.394 nan 8.250 nan 0.000 0.442 60 N N 0.858 119.542 118.700 -0.026 0.000 2.223 60 N HA -0.128 4.612 4.740 -0.000 0.000 0.185 60 N C 1.582 177.091 175.510 -0.001 0.000 1.016 60 N CA 1.329 54.368 53.050 -0.020 0.000 0.863 60 N CB -0.233 38.238 38.487 -0.026 0.000 0.983 60 N HN 0.208 nan 8.380 nan 0.000 0.429 61 A N 0.368 123.184 122.820 -0.007 0.000 1.929 61 A HA 0.000 4.320 4.320 -0.000 0.000 0.216 61 A C 2.442 180.081 177.584 0.092 0.000 1.176 61 A CA 0.821 52.847 52.037 -0.017 0.000 0.628 61 A CB -0.576 18.261 19.000 -0.271 0.000 0.816 61 A HN 0.081 nan 8.150 nan 0.000 0.444 62 V N 0.310 120.240 119.914 0.027 0.000 2.343 62 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 62 V C 2.448 178.414 176.094 -0.213 0.000 1.051 62 V CA 2.412 64.523 62.300 -0.314 0.000 1.036 62 V CB -0.676 30.707 31.823 -0.733 0.000 0.654 62 V HN 0.548 nan 8.190 nan 0.000 0.451 63 K N -0.868 119.472 120.400 -0.100 0.000 2.063 63 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 63 K C 2.166 178.791 176.600 0.041 0.000 1.048 63 K CA 2.082 58.351 56.287 -0.030 0.000 0.928 63 K CB -0.459 32.033 32.500 -0.014 0.000 0.713 63 K HN 0.597 nan 8.250 nan 0.000 0.442 64 Y N 1.770 122.047 120.300 -0.039 0.000 2.081 64 Y HA -0.259 4.291 4.550 -0.000 0.000 0.280 64 Y C 1.737 177.652 175.900 0.025 0.000 1.163 64 Y CA 1.530 59.622 58.100 -0.014 0.000 1.135 64 Y CB -0.392 38.048 38.460 -0.033 0.000 0.970 64 Y HN -0.066 nan 8.280 nan 0.000 0.498 65 L N 0.124 121.298 121.223 -0.082 0.000 2.046 65 L HA -0.275 4.065 4.340 -0.000 0.000 0.208 65 L C 2.637 179.504 176.870 -0.006 0.000 1.077 65 L CA 1.793 56.577 54.840 -0.094 0.000 0.747 65 L CB -0.689 41.524 42.059 0.257 0.000 0.896 65 L HN 0.321 nan 8.230 nan 0.000 0.432 66 Q N -0.679 119.161 119.800 0.067 0.000 2.124 66 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 66 Q C 2.358 178.366 176.000 0.012 0.000 0.977 66 Q CA 1.858 57.721 55.803 0.100 0.000 0.850 66 Q CB -0.067 28.728 28.738 0.095 0.000 0.901 66 Q HN 0.439 nan 8.270 nan 0.000 0.429 67 S N 0.512 116.186 115.700 -0.044 0.000 2.436 67 S HA -0.051 4.419 4.470 -0.000 0.000 0.228 67 S C 1.724 176.269 174.600 -0.092 0.000 1.014 67 S CA 0.333 58.505 58.200 -0.047 0.000 0.950 67 S CB -0.029 63.159 63.200 -0.020 0.000 0.784 67 S HN 0.174 nan 8.310 nan 0.000 0.504 68 L N 2.077 123.177 121.223 -0.205 0.000 2.083 68 L HA -0.031 4.309 4.340 -0.000 0.000 0.209 68 L C 2.291 179.101 176.870 -0.100 0.000 1.083 68 L CA 1.631 56.344 54.840 -0.212 0.000 0.752 68 L CB -0.496 41.318 42.059 -0.409 0.000 0.899 68 L HN 0.181 nan 8.230 nan 0.000 0.433 69 E N -0.446 119.715 120.200 -0.065 0.000 2.153 69 E HA -0.125 4.224 4.350 -0.000 0.000 0.194 69 E C 0.181 176.774 176.600 -0.012 0.000 0.988 69 E CA 0.425 56.814 56.400 -0.019 0.000 0.811 69 E CB 0.231 29.942 29.700 0.017 0.000 0.746 69 E HN 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