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 2vkn_1_A DATA FIRST_RESID 1 DATA SEQUENCE DNFIYKAKAL YPYDADDDDA YEISFEQNEI LQVSDIEGRW WKARRANGET DATA SEQUENCE GIIPSNYVQL IDGPEE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.161 176.300 -0.231 0.000 2.045 1 D CA 0.000 53.868 54.000 -0.220 0.000 0.868 1 D CB 0.000 40.590 40.800 -0.350 0.000 0.688 2 N N -0.510 117.992 118.700 -0.330 0.000 2.515 2 N HA 0.103 4.828 4.740 -0.026 0.000 0.185 2 N C 0.403 175.843 175.510 -0.116 0.000 1.109 2 N CA 0.553 53.480 53.050 -0.206 0.000 0.903 2 N CB -0.544 37.834 38.487 -0.181 0.000 0.969 2 N HN 0.162 nan 8.380 nan 0.000 0.450 3 F N 0.859 120.747 119.950 -0.104 0.000 2.572 3 F HA 0.338 4.849 4.527 -0.027 0.000 0.370 3 F C 1.005 176.647 175.800 -0.264 0.000 1.103 3 F CA -1.519 56.337 58.000 -0.241 0.000 1.286 3 F CB 0.271 39.056 39.000 -0.359 0.000 1.105 3 F HN 0.333 nan 8.300 nan 0.000 0.583 4 I N 1.255 121.740 120.570 -0.142 0.000 2.603 4 I HA 0.662 4.816 4.170 -0.026 0.000 0.300 4 I C -1.661 174.227 176.117 -0.382 0.000 1.017 4 I CA -0.878 60.337 61.300 -0.142 0.000 1.098 4 I CB 2.195 40.171 38.000 -0.040 0.000 1.279 4 I HN 0.392 nan 8.210 nan 0.000 0.437 5 Y N 2.707 122.972 120.300 -0.059 0.000 2.633 5 Y HA 0.565 5.099 4.550 -0.027 0.000 0.339 5 Y C -0.339 175.533 175.900 -0.048 0.000 1.045 5 Y CA -0.903 57.146 58.100 -0.084 0.000 1.098 5 Y CB 1.800 40.172 38.460 -0.145 0.000 1.296 5 Y HN 0.493 nan 8.280 nan 0.000 0.494 6 K N 1.161 121.643 120.400 0.136 0.000 2.292 6 K HA 0.863 5.167 4.320 -0.026 0.000 0.257 6 K C -1.537 175.116 176.600 0.088 0.000 0.940 6 K CA -0.613 55.721 56.287 0.078 0.000 0.811 6 K CB 1.324 33.847 32.500 0.038 0.000 1.120 6 K HN 0.802 nan 8.250 nan 0.000 0.428 7 A N 3.596 126.460 122.820 0.073 0.000 2.401 7 A HA 0.495 4.799 4.320 -0.026 0.000 0.310 7 A C -1.408 176.175 177.584 -0.001 0.000 1.075 7 A CA -0.782 51.296 52.037 0.068 0.000 0.746 7 A CB 1.371 20.452 19.000 0.135 0.000 1.277 7 A HN 0.704 nan 8.150 nan 0.000 0.425 8 K N 1.647 122.036 120.400 -0.018 0.000 2.274 8 K HA 0.645 4.949 4.320 -0.026 0.000 0.262 8 K C -0.175 176.382 176.600 -0.071 0.000 0.961 8 K CA -0.492 55.771 56.287 -0.041 0.000 0.833 8 K CB 1.518 34.001 32.500 -0.029 0.000 1.102 8 K HN 0.929 nan 8.250 nan 0.000 0.436 9 A N 4.963 127.743 122.820 -0.067 0.000 2.492 9 A HA 0.164 4.469 4.320 -0.026 0.000 0.254 9 A C 0.810 178.374 177.584 -0.034 0.000 1.091 9 A CA -0.153 51.880 52.037 -0.005 0.000 0.768 9 A CB 0.006 19.126 19.000 0.200 0.000 1.028 9 A HN 0.949 nan 8.150 nan 0.000 0.498 10 L N 1.487 122.615 121.223 -0.158 0.000 2.270 10 L HA 0.089 4.413 4.340 -0.026 0.000 0.210 10 L C -0.226 176.198 176.870 -0.744 0.000 1.104 10 L CA 0.788 55.296 54.840 -0.553 0.000 0.804 10 L CB -0.358 41.175 42.059 -0.877 0.000 0.937 10 L HN 0.800 nan 8.230 nan 0.000 0.450 11 Y N -2.696 117.684 120.300 0.134 0.000 2.625 11 Y HA 0.491 5.026 4.550 -0.026 0.000 0.338 11 Y C -2.607 173.488 175.900 0.325 0.000 1.123 11 Y CA -3.189 55.000 58.100 0.149 0.000 1.046 11 Y CB 0.202 38.658 38.460 -0.007 0.000 1.299 11 Y HN -0.315 nan 8.280 nan 0.000 0.464 12 P HA 0.120 nan 4.420 nan 0.000 0.274 12 P C -1.505 175.871 177.300 0.128 0.000 1.231 12 P CA 0.028 63.251 63.100 0.204 0.000 0.790 12 P CB 0.710 32.478 31.700 0.114 0.000 0.951 13 Y N 0.606 120.559 120.300 -0.579 0.000 2.442 13 Y HA 0.393 4.929 4.550 -0.025 0.000 0.344 13 Y C -1.184 174.411 175.900 -0.509 0.000 0.976 13 Y CA -0.997 56.671 58.100 -0.721 0.000 1.040 13 Y CB 1.534 39.169 38.460 -1.376 0.000 1.228 13 Y HN 0.228 nan 8.280 nan 0.000 0.451 14 D N 4.709 124.576 120.400 -0.887 0.000 2.427 14 D HA 0.495 5.119 4.640 -0.026 0.000 0.226 14 D C -0.485 175.259 176.300 -0.927 0.000 1.076 14 D CA -0.069 53.535 54.000 -0.660 0.000 0.849 14 D CB 1.302 41.869 40.800 -0.388 0.000 1.052 14 D HN 0.741 nan 8.370 nan 0.000 0.515 15 A N 2.848 125.305 122.820 -0.604 0.000 2.498 15 A HA 0.072 4.376 4.320 -0.026 0.000 0.239 15 A C 0.583 178.034 177.584 -0.221 0.000 1.068 15 A CA -0.009 51.842 52.037 -0.310 0.000 0.766 15 A CB 0.308 19.291 19.000 -0.028 0.000 1.003 15 A HN 0.426 nan 8.150 nan 0.000 0.497 16 D N 0.445 120.760 120.400 -0.142 0.000 2.357 16 D HA 0.056 4.681 4.640 -0.026 0.000 0.242 16 D C 0.316 176.567 176.300 -0.083 0.000 1.153 16 D CA 0.153 54.090 54.000 -0.104 0.000 0.918 16 D CB 1.167 41.924 40.800 -0.071 0.000 1.181 16 D HN 0.608 nan 8.370 nan 0.000 0.435 17 D N 0.097 120.450 120.400 -0.077 0.000 2.194 17 D HA -0.101 4.523 4.640 -0.026 0.000 0.204 17 D C 1.143 177.393 176.300 -0.082 0.000 0.964 17 D CA 0.708 54.666 54.000 -0.070 0.000 0.846 17 D CB 0.317 41.081 40.800 -0.060 0.000 0.962 17 D HN 0.305 nan 8.370 nan 0.000 0.490 18 D N 0.528 120.881 120.400 -0.079 0.000 2.117 18 D HA -0.104 4.521 4.640 -0.026 0.000 0.197 18 D C -0.147 176.083 176.300 -0.118 0.000 0.987 18 D CA 0.977 54.926 54.000 -0.086 0.000 0.829 18 D CB -0.317 40.443 40.800 -0.067 0.000 0.961 18 D HN 0.480 nan 8.370 nan 0.000 0.460 19 D N -0.414 119.916 120.400 -0.117 0.000 2.485 19 D HA 0.444 5.068 4.640 -0.026 0.000 0.221 19 D C -0.004 176.190 176.300 -0.178 0.000 1.112 19 D CA -0.471 53.434 54.000 -0.159 0.000 0.911 19 D CB 1.305 42.030 40.800 -0.126 0.000 1.019 19 D HN -0.093 nan 8.370 nan 0.000 0.516 20 A N 1.650 124.284 122.820 -0.309 0.000 2.327 20 A HA 0.056 4.360 4.320 -0.026 0.000 0.228 20 A C 0.194 177.647 177.584 -0.218 0.000 1.275 20 A CA -0.046 51.838 52.037 -0.255 0.000 0.875 20 A CB -0.469 18.376 19.000 -0.259 0.000 0.925 20 A HN 0.552 nan 8.150 nan 0.000 0.493 21 Y N 0.213 120.507 120.300 -0.009 0.000 2.458 21 Y HA 0.206 4.749 4.550 -0.011 0.000 0.254 21 Y C 0.793 176.723 175.900 0.050 0.000 1.120 21 Y CA -0.893 57.213 58.100 0.009 0.000 1.282 21 Y CB -0.067 38.382 38.460 -0.019 0.000 1.109 21 Y HN 0.362 nan 8.280 nan 0.000 0.526 22 E N 1.382 121.687 120.200 0.174 0.000 2.373 22 E HA 0.370 4.704 4.350 -0.026 0.000 0.263 22 E C -0.311 176.424 176.600 0.225 0.000 1.073 22 E CA -0.378 56.164 56.400 0.237 0.000 0.894 22 E CB 1.146 31.008 29.700 0.269 0.000 1.008 22 E HN 0.233 nan 8.360 nan 0.000 0.420 23 I N -2.013 118.736 120.570 0.298 0.000 2.693 23 I HA 0.499 4.653 4.170 -0.026 0.000 0.303 23 I C -0.263 176.039 176.117 0.309 0.000 1.025 23 I CA -0.895 60.562 61.300 0.261 0.000 1.086 23 I CB 2.113 40.266 38.000 0.255 0.000 1.268 23 I HN 0.186 nan 8.210 nan 0.000 0.440 24 S N 3.202 119.000 115.700 0.164 0.000 2.652 24 S HA 0.804 5.258 4.470 -0.026 0.000 0.270 24 S C -0.612 174.104 174.600 0.194 0.000 1.243 24 S CA -0.393 57.820 58.200 0.023 0.000 0.999 24 S CB 1.010 64.170 63.200 -0.067 0.000 0.973 24 S HN 0.604 nan 8.310 nan 0.000 0.544 25 F N -1.331 118.704 119.950 0.143 0.000 2.741 25 F HA 0.780 5.292 4.527 -0.024 0.000 0.313 25 F C -0.871 175.004 175.800 0.125 0.000 1.153 25 F CA -1.332 56.743 58.000 0.125 0.000 0.931 25 F CB 0.748 39.828 39.000 0.134 0.000 1.335 25 F HN 0.305 nan 8.300 nan 0.000 0.460 26 E N 0.384 120.803 120.200 0.365 0.000 2.227 26 E HA 0.305 4.639 4.350 -0.026 0.000 0.268 26 E C -1.170 175.604 176.600 0.291 0.000 0.990 26 E CA -0.979 55.563 56.400 0.237 0.000 0.856 26 E CB 1.417 31.208 29.700 0.151 0.000 1.159 26 E HN 0.642 nan 8.360 nan 0.000 0.401 27 Q N 1.679 121.604 119.800 0.208 0.000 2.300 27 Q HA -0.010 4.314 4.340 -0.026 0.000 0.280 27 Q C -0.560 175.503 176.000 0.105 0.000 1.033 27 Q CA 0.888 56.791 55.803 0.166 0.000 0.903 27 Q CB -0.042 28.767 28.738 0.118 0.000 1.195 27 Q HN 0.710 nan 8.270 nan 0.000 0.386 28 N N 0.899 119.640 118.700 0.068 0.000 2.965 28 N HA -0.230 4.494 4.740 -0.026 0.000 0.232 28 N C -0.902 174.634 175.510 0.043 0.000 0.913 28 N CA 0.816 53.885 53.050 0.032 0.000 0.981 28 N CB -0.653 37.847 38.487 0.023 0.000 1.077 28 N HN 0.737 nan 8.380 nan 0.000 0.589 29 E N 1.416 121.663 120.200 0.079 0.000 2.384 29 E HA 0.116 4.450 4.350 -0.026 0.000 0.266 29 E C -0.202 176.411 176.600 0.021 0.000 1.012 29 E CA -0.269 56.173 56.400 0.070 0.000 0.901 29 E CB 0.493 30.272 29.700 0.131 0.000 0.967 29 E HN 0.058 nan 8.360 nan 0.000 0.435 30 I N 6.010 126.590 120.570 0.017 0.000 2.342 30 I HA 0.215 4.369 4.170 -0.026 0.000 0.291 30 I C 0.022 176.140 176.117 0.001 0.000 1.010 30 I CA -0.274 61.028 61.300 0.002 0.000 1.308 30 I CB 0.379 38.386 38.000 0.010 0.000 1.400 30 I HN 0.534 nan 8.210 nan 0.000 0.488 31 L N 5.951 127.165 121.223 -0.016 0.000 2.362 31 L HA 0.452 4.776 4.340 -0.026 0.000 0.271 31 L C 0.066 176.951 176.870 0.026 0.000 1.002 31 L CA -0.766 54.069 54.840 -0.008 0.000 0.818 31 L CB 1.772 43.788 42.059 -0.073 0.000 1.298 31 L HN 0.481 nan 8.230 nan 0.000 0.420 32 Q N 2.278 122.102 119.800 0.040 0.000 2.267 32 Q HA 0.531 4.855 4.340 -0.026 0.000 0.255 32 Q C -0.695 175.352 176.000 0.078 0.000 0.923 32 Q CA -0.477 55.358 55.803 0.054 0.000 0.925 32 Q CB 2.148 30.910 28.738 0.040 0.000 1.195 32 Q HN 0.502 nan 8.270 nan 0.000 0.417 33 V N -0.935 119.041 119.914 0.102 0.000 3.040 33 V HA 0.942 5.046 4.120 -0.026 0.000 0.312 33 V C -0.536 175.621 176.094 0.103 0.000 1.115 33 V CA -0.645 61.727 62.300 0.120 0.000 0.998 33 V CB 2.022 33.954 31.823 0.182 0.000 1.042 33 V HN 0.883 nan 8.190 nan 0.000 0.433 34 S N 0.094 115.831 115.700 0.062 0.000 2.656 34 S HA 0.602 5.056 4.470 -0.026 0.000 0.273 34 S C -0.685 173.889 174.600 -0.042 0.000 1.168 34 S CA -0.007 58.225 58.200 0.053 0.000 0.817 34 S CB 1.771 65.012 63.200 0.069 0.000 1.146 34 S HN 1.307 nan 8.310 nan 0.000 0.475 35 D N 0.450 120.828 120.400 -0.037 0.000 2.705 35 D HA -0.125 4.499 4.640 -0.026 0.000 0.240 35 D C 0.613 176.790 176.300 -0.204 0.000 1.137 35 D CA 1.049 55.016 54.000 -0.056 0.000 0.677 35 D CB -1.200 39.612 40.800 0.020 0.000 1.049 35 D HN 0.780 nan 8.370 nan 0.000 0.427 36 I N -2.550 117.734 120.570 -0.476 0.000 3.810 36 I HA 0.064 4.218 4.170 -0.026 0.000 0.322 36 I C 1.447 177.335 176.117 -0.382 0.000 1.288 36 I CA -0.019 60.649 61.300 -1.053 0.000 1.143 36 I CB 0.124 37.071 38.000 -1.754 0.000 1.012 36 I HN -0.206 nan 8.210 nan 0.000 0.423 37 E N 2.226 122.348 120.200 -0.129 0.000 2.204 37 E HA 0.091 4.425 4.350 -0.026 0.000 0.194 37 E C 1.402 178.064 176.600 0.103 0.000 0.989 37 E CA 1.129 57.527 56.400 -0.003 0.000 0.824 37 E CB -0.018 29.689 29.700 0.011 0.000 0.756 37 E HN 0.736 nan 8.360 nan 0.000 0.477 38 G N -0.905 108.007 108.800 0.187 0.000 2.971 38 G HA2 0.260 4.204 3.960 -0.026 0.000 0.235 38 G HA3 0.260 4.204 3.960 -0.026 0.000 0.235 38 G C 0.278 175.383 174.900 0.341 0.000 1.351 38 G CA -0.596 44.645 45.100 0.236 0.000 1.039 38 G HN -0.075 nan 8.290 nan 0.000 0.563 39 R N -1.578 119.056 120.500 0.223 0.000 2.112 39 R HA 0.069 4.393 4.340 -0.026 0.000 0.216 39 R C -0.189 175.973 176.300 -0.230 0.000 1.080 39 R CA 0.462 56.561 56.100 -0.001 0.000 0.996 39 R CB 0.200 30.499 30.300 -0.001 0.000 0.902 39 R HN 0.437 nan 8.270 nan 0.000 0.449 40 W N 0.377 121.716 121.300 0.065 0.000 2.349 40 W HA 0.243 4.891 4.660 -0.021 0.000 0.309 40 W C -0.571 176.118 176.519 0.284 0.000 1.083 40 W CA -0.843 56.536 57.345 0.057 0.000 1.224 40 W CB 0.717 30.212 29.460 0.058 0.000 1.256 40 W HN -0.038 nan 8.180 nan 0.000 0.461 41 W N 2.558 123.954 121.300 0.160 0.000 2.516 41 W HA 0.460 5.105 4.660 -0.026 0.000 0.343 41 W C 0.014 176.607 176.519 0.124 0.000 1.094 41 W CA -2.355 55.050 57.345 0.099 0.000 1.250 41 W CB 0.687 30.158 29.460 0.018 0.000 1.308 41 W HN 0.061 nan 8.180 nan 0.000 0.588 42 K N 1.781 122.365 120.400 0.306 0.000 2.276 42 K HA 0.641 4.945 4.320 -0.026 0.000 0.283 42 K C -0.121 176.594 176.600 0.192 0.000 1.044 42 K CA -0.280 56.129 56.287 0.203 0.000 0.944 42 K CB 0.952 33.526 32.500 0.124 0.000 1.012 42 K HN 0.441 nan 8.250 nan 0.000 0.472 43 A N 3.187 126.110 122.820 0.172 0.000 2.454 43 A HA 0.632 4.936 4.320 -0.026 0.000 0.302 43 A C -1.120 176.531 177.584 0.112 0.000 1.079 43 A CA -0.824 51.297 52.037 0.138 0.000 0.731 43 A CB 1.479 20.557 19.000 0.130 0.000 1.299 43 A HN 0.791 nan 8.150 nan 0.000 0.413 44 R N 1.326 121.878 120.500 0.088 0.000 2.532 44 R HA 0.498 4.822 4.340 -0.026 0.000 0.297 44 R C -0.670 175.672 176.300 0.070 0.000 0.984 44 R CA -0.554 55.593 56.100 0.078 0.000 0.884 44 R CB 1.209 31.546 30.300 0.061 0.000 1.182 44 R HN 0.890 nan 8.270 nan 0.000 0.442 45 R N 2.046 122.595 120.500 0.082 0.000 2.577 45 R HA 0.261 4.585 4.340 -0.026 0.000 0.269 45 R C 1.119 177.456 176.300 0.061 0.000 1.084 45 R CA 0.275 56.422 56.100 0.078 0.000 1.163 45 R CB 0.776 31.137 30.300 0.103 0.000 1.100 45 R HN 0.805 nan 8.270 nan 0.000 0.547 46 A N 1.911 124.764 122.820 0.054 0.000 1.948 46 A HA -0.246 4.058 4.320 -0.026 0.000 0.220 46 A C 1.555 179.165 177.584 0.043 0.000 1.177 46 A CA 2.086 54.149 52.037 0.044 0.000 0.636 46 A CB -0.710 18.314 19.000 0.040 0.000 0.815 46 A HN 0.873 nan 8.150 nan 0.000 0.449 47 N N -1.121 117.610 118.700 0.051 0.000 2.521 47 N HA 0.219 4.943 4.740 -0.026 0.000 0.188 47 N C 1.066 176.604 175.510 0.046 0.000 1.146 47 N CA 1.482 54.560 53.050 0.047 0.000 0.893 47 N CB -0.399 38.118 38.487 0.051 0.000 0.975 47 N HN 0.870 nan 8.380 nan 0.000 0.451 48 G N -0.643 108.186 108.800 0.049 0.000 2.234 48 G HA2 -0.296 3.648 3.960 -0.026 0.000 0.235 48 G HA3 -0.296 3.648 3.960 -0.026 0.000 0.235 48 G C -0.267 174.668 174.900 0.058 0.000 0.997 48 G CA 0.067 45.196 45.100 0.048 0.000 0.623 48 G HN 0.484 nan 8.290 nan 0.000 0.514 49 E N 1.014 121.254 120.200 0.068 0.000 2.481 49 E HA 0.399 4.733 4.350 -0.026 0.000 0.263 49 E C -0.156 176.501 176.600 0.094 0.000 0.992 49 E CA 1.028 57.477 56.400 0.082 0.000 0.938 49 E CB 0.482 30.239 29.700 0.095 0.000 0.933 49 E HN 0.160 nan 8.360 nan 0.000 0.453 50 T N 0.830 115.444 114.554 0.100 0.000 2.912 50 T HA 0.671 5.006 4.350 -0.026 0.000 0.299 50 T C -0.364 174.413 174.700 0.128 0.000 1.052 50 T CA -0.193 61.969 62.100 0.104 0.000 0.996 50 T CB 1.799 70.714 68.868 0.079 0.000 1.070 50 T HN 0.707 nan 8.240 nan 0.000 0.465 51 G N 1.527 110.415 108.800 0.146 0.000 2.323 51 G HA2 0.448 4.393 3.960 -0.026 0.000 0.291 51 G HA3 0.448 4.393 3.960 -0.026 0.000 0.291 51 G C -1.641 173.383 174.900 0.208 0.000 1.278 51 G CA -0.532 44.675 45.100 0.177 0.000 0.860 51 G HN 0.967 nan 8.290 nan 0.000 0.504 52 I N -1.026 119.694 120.570 0.251 0.000 2.676 52 I HA 0.898 5.052 4.170 -0.026 0.000 0.309 52 I C -0.046 176.328 176.117 0.429 0.000 0.990 52 I CA -1.292 60.202 61.300 0.323 0.000 1.168 52 I CB 1.764 39.952 38.000 0.313 0.000 1.343 52 I HN 0.764 nan 8.210 nan 0.000 0.482 53 I N 0.739 121.566 120.570 0.429 0.000 2.769 53 I HA 0.640 4.794 4.170 -0.026 0.000 0.298 53 I C -2.822 173.213 176.117 -0.136 0.000 1.128 53 I CA -2.446 59.018 61.300 0.273 0.000 1.031 53 I CB 2.337 40.447 38.000 0.183 0.000 1.235 53 I HN 0.324 nan 8.210 nan 0.000 0.423 54 P HA 0.094 nan 4.420 nan 0.000 0.276 54 P C 0.590 177.427 177.300 -0.771 0.000 1.264 54 P CA -0.134 62.232 63.100 -1.222 0.000 0.769 54 P CB 1.338 32.236 31.700 -1.337 0.000 0.840 55 S N 3.167 118.277 115.700 -0.984 0.000 2.442 55 S HA -0.176 4.278 4.470 -0.026 0.000 0.236 55 S C 1.428 175.588 174.600 -0.734 0.000 1.007 55 S CA 0.908 58.336 58.200 -1.286 0.000 0.965 55 S CB -1.026 61.033 63.200 -1.902 0.000 0.773 55 S HN 0.486 nan 8.310 nan 0.000 0.504 56 N N 0.815 119.253 118.700 -0.436 0.000 2.512 56 N HA -0.114 4.610 4.740 -0.026 0.000 0.183 56 N C 0.979 176.464 175.510 -0.041 0.000 1.073 56 N CA 0.808 53.737 53.050 -0.202 0.000 0.911 56 N CB -0.922 37.475 38.487 -0.150 0.000 0.964 56 N HN 0.630 nan 8.380 nan 0.000 0.447 57 Y N 0.630 120.835 120.300 -0.158 0.000 2.490 57 Y HA 0.152 4.688 4.550 -0.023 0.000 0.281 57 Y C 1.095 177.011 175.900 0.027 0.000 1.174 57 Y CA -0.338 57.832 58.100 0.117 0.000 1.295 57 Y CB 0.616 39.211 38.460 0.224 0.000 1.062 57 Y HN 0.008 nan 8.280 nan 0.000 0.522 58 V N -2.153 117.726 119.914 -0.058 0.000 3.102 58 V HA 0.525 4.629 4.120 -0.026 0.000 0.312 58 V C -1.048 174.978 176.094 -0.113 0.000 1.135 58 V CA -1.088 61.136 62.300 -0.126 0.000 1.022 58 V CB 2.126 33.828 31.823 -0.201 0.000 1.056 58 V HN -0.063 nan 8.190 nan 0.000 0.436 59 Q N 1.637 121.403 119.800 -0.057 0.000 2.340 59 Q HA 0.533 4.857 4.340 -0.026 0.000 0.268 59 Q C -1.667 174.367 176.000 0.056 0.000 1.031 59 Q CA -0.987 54.811 55.803 -0.008 0.000 0.804 59 Q CB 2.031 30.746 28.738 -0.039 0.000 1.286 59 Q HN 0.808 nan 8.270 nan 0.000 0.448 60 L N 5.445 126.732 121.223 0.106 0.000 2.455 60 L HA 0.084 4.409 4.340 -0.026 0.000 0.272 60 L C 0.700 177.598 176.870 0.046 0.000 1.174 60 L CA 0.970 55.865 54.840 0.091 0.000 0.869 60 L CB 0.695 42.784 42.059 0.049 0.000 1.130 60 L HN 0.793 nan 8.230 nan 0.000 0.474 61 I N -1.694 118.903 120.570 0.046 0.000 4.592 61 I HA 0.485 4.639 4.170 -0.026 0.000 0.329 61 I C 0.018 176.150 176.117 0.025 0.000 1.309 61 I CA -0.016 61.299 61.300 0.025 0.000 1.243 61 I CB 0.997 39.005 38.000 0.013 0.000 1.241 61 I HN 0.355 nan 8.210 nan 0.000 0.434 62 D N 0.192 120.619 120.400 0.044 0.000 2.639 62 D HA 0.652 5.276 4.640 -0.026 0.000 0.271 62 D C -0.480 175.857 176.300 0.061 0.000 1.254 62 D CA 0.841 54.858 54.000 0.028 0.000 0.810 62 D CB 2.459 43.260 40.800 0.001 0.000 1.351 62 D HN 0.411 nan 8.370 nan 0.000 0.427 63 G N 0.784 109.568 108.800 -0.027 0.000 2.423 63 G HA2 0.131 4.075 3.960 -0.026 0.000 0.684 63 G HA3 0.131 4.075 3.960 -0.026 0.000 0.684 63 G C -2.772 172.025 174.900 -0.172 0.000 1.309 63 G CA -0.652 44.349 45.100 -0.165 0.000 0.950 63 G HN 0.471 nan 8.290 nan 0.000 0.587 64 P HA 0.625 nan 4.420 nan 0.000 0.276 64 P C -0.967 175.912 177.300 -0.701 0.000 1.244 64 P CA -0.048 62.431 63.100 -1.034 0.000 0.801 64 P CB 1.611 32.294 31.700 -1.696 0.000 1.006 65 E N 0.690 120.572 120.200 -0.529 0.000 2.293 65 E HA 0.345 4.680 4.350 -0.026 0.000 0.270 65 E C -0.562 176.035 176.600 -0.004 0.000 0.879 65 E CA -0.688 55.580 56.400 -0.221 0.000 0.756 65 E CB 2.571 32.179 29.700 -0.154 0.000 1.208 65 E HN 0.440 nan 8.360 nan 0.000 0.428 66 E N 0.000 120.243 120.200 0.071 0.000 2.725 66 E HA 0.000 4.334 4.350 -0.026 0.000 0.291 66 E CA 0.000 56.460 56.400 0.100 0.000 0.976 66 E CB 0.000 29.757 29.700 0.096 0.000 0.812 66 E HN 0.000 nan 8.360 nan 0.000 0.440