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 2i2p_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK AA 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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 V N 1.534 121.422 119.914 -0.044 0.000 2.928 2 V HA 0.649 4.769 4.120 -0.000 0.000 0.307 2 V C 0.048 176.081 176.094 -0.101 0.000 1.105 2 V CA 1.914 64.145 62.300 -0.115 0.000 1.223 2 V CB 1.050 32.752 31.823 -0.201 0.000 0.930 2 V HN 0.909 nan 8.190 nan 0.000 0.499 3 T N 4.827 119.297 114.554 -0.141 0.000 2.722 3 T HA 0.429 4.779 4.350 -0.000 0.000 0.314 3 T C -1.346 173.292 174.700 -0.103 0.000 1.675 3 T CA -0.557 61.487 62.100 -0.093 0.000 1.003 3 T CB 0.780 69.621 68.868 -0.045 0.000 1.602 3 T HN 0.599 nan 8.240 nan 0.000 0.496 4 I N 3.660 124.195 120.570 -0.059 0.000 2.276 4 I HA 0.456 4.626 4.170 -0.000 0.000 0.290 4 I C 0.797 176.906 176.117 -0.012 0.000 1.109 4 I CA -0.515 60.764 61.300 -0.035 0.000 1.229 4 I CB 0.177 38.172 38.000 -0.008 0.000 1.452 4 I HN 0.590 nan 8.210 nan 0.000 0.497 5 R N 4.195 124.693 120.500 -0.003 0.000 2.719 5 R HA 0.847 5.187 4.340 -0.000 0.000 0.233 5 R C -0.897 175.426 176.300 0.038 0.000 1.257 5 R CA -1.032 55.073 56.100 0.008 0.000 1.109 5 R CB 0.663 30.965 30.300 0.004 0.000 1.447 5 R HN 0.245 nan 8.270 nan 0.000 0.537 6 L N -0.216 121.036 121.223 0.048 0.000 2.334 6 L HA 0.678 5.018 4.340 -0.000 0.000 0.275 6 L C -1.208 175.730 176.870 0.112 0.000 1.036 6 L CA -0.465 54.438 54.840 0.106 0.000 0.807 6 L CB 1.803 43.924 42.059 0.103 0.000 1.231 6 L HN 0.909 nan 8.230 nan 0.000 0.438 7 A N 4.648 127.540 122.820 0.121 0.000 2.411 7 A HA 0.546 4.866 4.320 -0.000 0.000 0.285 7 A C -0.553 176.952 177.584 -0.132 0.000 1.129 7 A CA -0.717 51.297 52.037 -0.038 0.000 0.736 7 A CB 0.613 19.536 19.000 -0.128 0.000 1.186 7 A HN 0.722 nan 8.150 nan 0.000 0.445 8 R N 1.997 122.382 120.500 -0.192 0.000 2.421 8 R HA 0.220 4.560 4.340 -0.000 0.000 0.305 8 R C -0.481 175.576 176.300 -0.404 0.000 1.039 8 R CA 0.338 56.209 56.100 -0.382 0.000 1.003 8 R CB 0.126 30.180 30.300 -0.410 0.000 0.959 8 R HN 0.824 nan 8.270 nan 0.000 0.427 9 H N 2.298 121.306 119.070 -0.103 0.000 3.052 9 H HA 0.202 4.758 4.556 -0.000 0.000 0.257 9 H C 0.221 175.521 175.328 -0.047 0.000 1.193 9 H CA 0.192 56.212 56.048 -0.046 0.000 1.072 9 H CB 1.325 31.096 29.762 0.015 0.000 1.685 9 H HN 0.757 nan 8.280 nan 0.000 0.630 10 G N 0.376 109.191 108.800 0.025 0.000 2.451 10 G HA2 0.504 4.464 3.960 -0.000 0.000 0.303 10 G HA3 0.504 4.464 3.960 -0.000 0.000 0.303 10 G C 0.216 175.088 174.900 -0.047 0.000 1.166 10 G CA 0.100 45.209 45.100 0.015 0.000 0.884 10 G HN 0.302 nan 8.290 nan 0.000 0.514 11 A N 0.941 123.734 122.820 -0.045 0.000 2.455 11 A HA 0.325 4.645 4.320 -0.000 0.000 0.244 11 A C 1.052 178.607 177.584 -0.048 0.000 1.099 11 A CA 0.014 52.023 52.037 -0.047 0.000 0.786 11 A CB 0.177 19.149 19.000 -0.046 0.000 1.051 11 A HN 0.652 nan 8.150 nan 0.000 0.508 12 K N 0.140 120.516 120.400 -0.041 0.000 2.414 12 K HA 0.017 4.337 4.320 -0.000 0.000 0.272 12 K C 0.310 176.892 176.600 -0.029 0.000 0.993 12 K CA 0.358 56.623 56.287 -0.037 0.000 0.964 12 K CB 0.248 32.731 32.500 -0.028 0.000 0.925 12 K HN 0.732 nan 8.250 nan 0.000 0.487 13 K N 1.054 121.439 120.400 -0.024 0.000 3.870 13 K HA -0.247 4.073 4.320 -0.000 0.000 0.370 13 K C -0.105 176.488 176.600 -0.011 0.000 0.607 13 K CA 1.874 58.154 56.287 -0.012 0.000 1.617 13 K CB -0.726 31.769 32.500 -0.009 0.000 1.221 13 K HN 0.735 nan 8.250 nan 0.000 0.485 14 R N 1.734 122.223 120.500 -0.019 0.000 3.050 14 R HA 0.228 4.568 4.340 -0.000 0.000 0.275 14 R C -2.394 173.890 176.300 -0.026 0.000 1.373 14 R CA -1.402 54.690 56.100 -0.013 0.000 1.612 14 R CB 1.121 31.416 30.300 -0.007 0.000 1.218 14 R HN 0.123 nan 8.270 nan 0.000 0.621 15 P HA -0.017 nan 4.420 nan 0.000 0.275 15 P C -0.898 176.322 177.300 -0.134 0.000 1.227 15 P CA -0.040 62.950 63.100 -0.182 0.000 0.781 15 P CB 0.699 32.209 31.700 -0.316 0.000 0.906 16 F N 4.025 123.789 119.950 -0.310 0.000 2.691 16 F HA 0.343 4.870 4.527 -0.000 0.000 0.371 16 F C -0.629 175.086 175.800 -0.143 0.000 1.159 16 F CA -1.020 56.869 58.000 -0.185 0.000 1.174 16 F CB 0.301 39.216 39.000 -0.142 0.000 1.419 16 F HN 0.147 nan 8.300 nan 0.000 0.514 17 Y N 2.241 122.434 120.300 -0.178 0.000 2.335 17 Y HA 0.324 4.873 4.550 -0.000 0.000 0.348 17 Y C 0.446 176.390 175.900 0.074 0.000 1.280 17 Y CA 0.091 58.183 58.100 -0.013 0.000 1.504 17 Y CB 0.445 38.936 38.460 0.052 0.000 1.366 17 Y HN 0.498 nan 8.280 nan 0.000 0.621 18 Q N 0.989 120.988 119.800 0.333 0.000 2.483 18 Q HA 0.430 4.770 4.340 -0.000 0.000 0.245 18 Q C -1.773 174.392 176.000 0.276 0.000 0.902 18 Q CA -0.597 55.422 55.803 0.360 0.000 0.767 18 Q CB 1.067 30.077 28.738 0.453 0.000 1.341 18 Q HN 0.563 nan 8.270 nan 0.000 0.453 19 V N 1.443 121.507 119.914 0.250 0.000 2.585 19 V HA 0.674 4.794 4.120 -0.000 0.000 0.296 19 V C 0.028 176.224 176.094 0.170 0.000 1.035 19 V CA -0.364 62.036 62.300 0.166 0.000 1.084 19 V CB 0.866 32.755 31.823 0.110 0.000 0.953 19 V HN 0.517 nan 8.190 nan 0.000 0.483 20 V N 4.379 124.374 119.914 0.135 0.000 3.120 20 V HA 0.522 4.642 4.120 -0.000 0.000 0.303 20 V C -0.485 175.641 176.094 0.053 0.000 1.238 20 V CA -0.557 61.833 62.300 0.151 0.000 1.008 20 V CB 2.685 34.677 31.823 0.281 0.000 1.064 20 V HN 0.838 nan 8.190 nan 0.000 0.434 21 V N 5.910 125.805 119.914 -0.031 0.000 2.372 21 V HA 0.800 4.920 4.120 -0.000 0.000 0.261 21 V C 0.643 176.610 176.094 -0.212 0.000 1.055 21 V CA 0.818 62.981 62.300 -0.228 0.000 0.930 21 V CB 0.184 31.675 31.823 -0.553 0.000 1.031 21 V HN 1.227 nan 8.190 nan 0.000 0.479 22 A N 4.279 127.014 122.820 -0.142 0.000 2.504 22 A HA 0.638 4.958 4.320 -0.000 0.000 0.285 22 A C -0.505 177.019 177.584 -0.099 0.000 1.261 22 A CA -0.706 51.283 52.037 -0.080 0.000 0.741 22 A CB 1.216 20.244 19.000 0.047 0.000 1.327 22 A HN 0.653 nan 8.150 nan 0.000 0.441 23 D N -0.257 120.111 120.400 -0.053 0.000 2.344 23 D HA 0.196 4.836 4.640 -0.000 0.000 0.244 23 D C 1.388 177.673 176.300 -0.026 0.000 1.134 23 D CA 0.523 54.497 54.000 -0.043 0.000 0.930 23 D CB 1.435 42.223 40.800 -0.020 0.000 1.175 23 D HN 0.493 nan 8.370 nan 0.000 0.437 24 S N 3.198 118.885 115.700 -0.022 0.000 2.355 24 S HA -0.184 4.286 4.470 -0.000 0.000 0.222 24 S C 1.451 176.047 174.600 -0.006 0.000 1.031 24 S CA 0.589 58.781 58.200 -0.014 0.000 0.993 24 S CB -0.191 63.002 63.200 -0.011 0.000 0.859 24 S HN 0.550 nan 8.310 nan 0.000 0.453 25 R N 2.112 122.610 120.500 -0.003 0.000 2.404 25 R HA 0.388 4.728 4.340 -0.000 0.000 0.236 25 R C -0.012 176.290 176.300 0.003 0.000 1.044 25 R CA -0.123 55.977 56.100 0.000 0.000 1.133 25 R CB -1.072 29.229 30.300 0.002 0.000 1.142 25 R HN 0.546 nan 8.270 nan 0.000 0.512 26 N N 0.180 118.882 118.700 0.004 0.000 2.513 26 N HA 0.370 5.110 4.740 -0.000 0.000 0.274 26 N C 0.082 175.595 175.510 0.005 0.000 1.189 26 N CA -0.194 52.862 53.050 0.011 0.000 0.975 26 N CB 0.779 39.278 38.487 0.020 0.000 1.157 26 N HN 0.233 nan 8.380 nan 0.000 0.465 27 A N 1.505 124.328 122.820 0.005 0.000 2.275 27 A HA -0.021 4.299 4.320 -0.000 0.000 0.276 27 A C 1.469 179.042 177.584 -0.017 0.000 1.232 27 A CA 0.201 52.235 52.037 -0.005 0.000 0.814 27 A CB 0.068 19.065 19.000 -0.005 0.000 1.145 27 A HN 0.963 nan 8.150 nan 0.000 0.508 28 R N -0.213 120.269 120.500 -0.031 0.000 2.132 28 R HA -0.165 4.175 4.340 -0.000 0.000 0.233 28 R C -0.162 176.088 176.300 -0.084 0.000 1.125 28 R CA 2.003 58.071 56.100 -0.054 0.000 0.914 28 R CB -0.432 29.827 30.300 -0.068 0.000 0.845 28 R HN 0.728 nan 8.270 nan 0.000 0.431 29 N N -0.044 118.592 118.700 -0.106 0.000 2.475 29 N HA 0.145 4.885 4.740 -0.000 0.000 0.272 29 N C -0.006 175.437 175.510 -0.112 0.000 1.482 29 N CA 0.367 53.331 53.050 -0.142 0.000 0.863 29 N CB 1.521 39.788 38.487 -0.368 0.000 1.400 29 N HN 0.384 nan 8.380 nan 0.000 0.489 30 G N 1.045 109.806 108.800 -0.066 0.000 2.908 30 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.188 30 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.188 30 G C 0.324 175.232 174.900 0.012 0.000 1.903 30 G CA -0.255 44.817 45.100 -0.046 0.000 0.883 30 G HN 0.252 nan 8.290 nan 0.000 0.515 31 R N 0.400 120.962 120.500 0.104 0.000 2.481 31 R HA 0.164 4.504 4.340 -0.000 0.000 0.291 31 R C -1.084 175.413 176.300 0.328 0.000 0.934 31 R CA 0.426 56.652 56.100 0.210 0.000 1.116 31 R CB -0.435 29.932 30.300 0.112 0.000 0.895 31 R HN 0.367 nan 8.270 nan 0.000 0.410 32 F N 2.776 122.727 119.950 0.000 0.000 2.688 32 F HA 0.336 4.864 4.527 0.000 0.000 0.308 32 F C -0.843 174.944 175.800 -0.022 0.000 1.117 32 F CA -1.578 56.412 58.000 -0.017 0.000 0.976 32 F CB 0.068 39.076 39.000 0.013 0.000 1.291 32 F HN 0.235 nan 8.300 nan 0.000 0.439 33 I N 1.379 121.817 120.570 -0.220 0.000 2.260 33 I HA 0.132 4.302 4.170 -0.000 0.000 0.237 33 I C -0.109 175.771 176.117 -0.395 0.000 1.075 33 I CA 1.149 62.268 61.300 -0.301 0.000 1.376 33 I CB -0.298 37.538 38.000 -0.272 0.000 1.107 33 I HN 0.718 nan 8.210 nan 0.000 0.420 34 E N -0.216 119.836 120.200 -0.246 0.000 2.347 34 E HA 0.329 4.679 4.350 -0.000 0.000 0.285 34 E C -0.573 176.075 176.600 0.079 0.000 0.925 34 E CA -0.794 55.540 56.400 -0.110 0.000 0.779 34 E CB 1.020 30.745 29.700 0.041 0.000 1.233 34 E HN 0.025 nan 8.360 nan 0.000 0.414 35 R N 2.575 123.196 120.500 0.201 0.000 2.351 35 R HA 0.248 4.588 4.340 -0.000 0.000 0.318 35 R C -0.960 175.457 176.300 0.194 0.000 1.055 35 R CA -0.322 55.941 56.100 0.272 0.000 0.968 35 R CB 0.900 31.410 30.300 0.350 0.000 0.974 35 R HN 0.501 nan 8.270 nan 0.000 0.439 36 V N 6.775 126.787 119.914 0.162 0.000 2.277 36 V HA 0.495 4.615 4.120 -0.000 0.000 0.269 36 V C 0.305 176.454 176.094 0.090 0.000 1.036 36 V CA 0.882 63.256 62.300 0.124 0.000 0.821 36 V CB 0.185 32.077 31.823 0.116 0.000 1.052 36 V HN 1.144 nan 8.190 nan 0.000 0.462 37 G N 5.699 114.541 108.800 0.070 0.000 2.752 37 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.234 37 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.234 37 G C -0.719 174.225 174.900 0.073 0.000 1.367 37 G CA 0.464 45.518 45.100 -0.077 0.000 0.879 37 G HN 1.906 nan 8.290 nan 0.000 0.563 38 F N -3.826 116.205 119.950 0.135 0.000 3.610 38 F HA 0.911 5.438 4.527 -0.000 0.000 0.325 38 F C -0.661 175.225 175.800 0.143 0.000 1.280 38 F CA -1.056 57.023 58.000 0.132 0.000 0.963 38 F CB 0.982 40.075 39.000 0.155 0.000 1.642 38 F HN 1.519 nan 8.300 nan 0.000 0.513 39 F N 1.865 121.991 119.950 0.294 0.000 2.922 39 F HA 0.375 4.902 4.527 -0.000 0.000 0.341 39 F C -2.251 173.424 175.800 -0.209 0.000 1.140 39 F CA -1.222 56.808 58.000 0.050 0.000 1.203 39 F CB 0.461 39.443 39.000 -0.030 0.000 1.491 39 F HN 0.635 nan 8.300 nan 0.000 0.670 40 N N 7.358 125.807 118.700 -0.417 0.000 2.501 40 N HA 0.568 5.308 4.740 -0.000 0.000 0.245 40 N C -2.884 172.336 175.510 -0.484 0.000 0.974 40 N CA -2.273 50.413 53.050 -0.606 0.000 0.941 40 N CB 1.655 40.034 38.487 -0.179 0.000 1.122 40 N HN 0.225 nan 8.380 nan 0.000 0.507 41 P HA 0.209 nan 4.420 nan 0.000 0.244 41 P C -0.147 177.098 177.300 -0.092 0.000 1.769 41 P CA 0.020 62.920 63.100 -0.334 0.000 1.102 41 P CB 0.260 31.762 31.700 -0.329 0.000 1.937 42 I N 0.473 121.027 120.570 -0.026 0.000 3.204 42 I HA 0.737 4.907 4.170 -0.000 0.000 0.255 42 I C 0.857 176.995 176.117 0.034 0.000 0.500 42 I CA -0.735 60.572 61.300 0.012 0.000 3.141 42 I CB -0.236 37.778 38.000 0.022 0.000 1.514 42 I HN 0.185 nan 8.210 nan 0.000 0.540 43 A N -0.499 122.345 122.820 0.040 0.000 5.135 43 A HA 0.351 4.671 4.320 -0.000 0.000 0.139 43 A C 0.597 178.205 177.584 0.039 0.000 1.111 43 A CA 0.809 52.872 52.037 0.043 0.000 1.215 43 A CB -0.873 18.149 19.000 0.037 0.000 1.926 43 A HN 0.835 nan 8.150 nan 0.000 0.927 44 S N -0.234 115.486 115.700 0.033 0.000 2.981 44 S HA -0.238 4.232 4.470 -0.000 0.000 0.274 44 S C 0.180 174.799 174.600 0.031 0.000 1.297 44 S CA 2.628 60.845 58.200 0.029 0.000 1.266 44 S CB -1.440 61.776 63.200 0.027 0.000 1.542 44 S HN 2.439 nan 8.310 nan 0.000 0.674 45 E N 0.266 120.488 120.200 0.037 0.000 2.811 45 E HA -0.240 4.110 4.350 -0.000 0.000 0.150 45 E C -0.205 176.419 176.600 0.039 0.000 1.823 45 E CA 1.174 57.596 56.400 0.038 0.000 0.661 45 E CB -0.681 29.037 29.700 0.030 0.000 1.086 45 E HN 0.626 nan 8.360 nan 0.000 0.354 46 K N 3.803 124.232 120.400 0.049 0.000 3.045 46 K HA 0.131 4.451 4.320 -0.000 0.000 0.214 46 K C 0.455 177.089 176.600 0.056 0.000 1.213 46 K CA -0.094 56.223 56.287 0.050 0.000 1.111 46 K CB 0.787 33.321 32.500 0.056 0.000 1.454 46 K HN 0.386 nan 8.250 nan 0.000 0.498 47 E N -0.205 120.023 120.200 0.048 0.000 4.153 47 E HA -0.336 4.014 4.350 -0.000 0.000 0.193 47 E C 0.435 177.068 176.600 0.056 0.000 1.249 47 E CA 2.285 58.713 56.400 0.047 0.000 2.292 47 E CB -0.779 28.949 29.700 0.047 0.000 1.844 47 E HN 0.726 nan 8.360 nan 0.000 0.356 48 E N -0.373 119.871 120.200 0.074 0.000 2.957 48 E HA 0.495 4.845 4.350 -0.000 0.000 0.169 48 E C 0.647 177.321 176.600 0.123 0.000 0.757 48 E CA 0.257 56.710 56.400 0.089 0.000 1.082 48 E CB 1.360 31.116 29.700 0.093 0.000 1.896 48 E HN 0.403 nan 8.360 nan 0.000 0.365 49 G N -0.425 108.482 108.800 0.179 0.000 2.370 49 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.174 49 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.174 49 G C -0.217 174.879 174.900 0.326 0.000 1.002 49 G CA 0.180 45.425 45.100 0.241 0.000 0.730 49 G HN 0.368 nan 8.290 nan 0.000 0.497 50 T N 1.135 115.834 114.554 0.242 0.000 3.365 50 T HA 0.372 4.722 4.350 -0.000 0.000 0.290 50 T C 0.379 175.041 174.700 -0.062 0.000 0.941 50 T CA -0.696 61.517 62.100 0.187 0.000 1.522 50 T CB 1.464 70.491 68.868 0.264 0.000 0.865 50 T HN 0.312 nan 8.240 nan 0.000 0.572 51 R N 1.736 122.019 120.500 -0.362 0.000 3.228 51 R HA 0.430 4.770 4.340 -0.000 0.000 0.219 51 R C 0.714 176.814 176.300 -0.332 0.000 1.071 51 R CA -0.525 55.351 56.100 -0.373 0.000 1.103 51 R CB 0.015 29.995 30.300 -0.534 0.000 0.854 51 R HN 0.463 nan 8.270 nan 0.000 0.479 52 L N -0.955 120.112 121.223 -0.260 0.000 4.496 52 L HA -0.003 4.337 4.340 -0.000 0.000 0.483 52 L C -1.105 175.717 176.870 -0.079 0.000 0.838 52 L CA 0.731 55.480 54.840 -0.152 0.000 2.078 52 L CB -0.291 41.705 42.059 -0.104 0.000 2.403 52 L HN 0.643 nan 8.230 nan 0.000 0.565 53 D N 0.774 121.131 120.400 -0.072 0.000 2.705 53 D HA -0.211 4.429 4.640 -0.000 0.000 0.240 53 D C 1.236 177.539 176.300 0.005 0.000 1.137 53 D CA 0.763 54.752 54.000 -0.019 0.000 0.677 53 D CB -0.960 39.846 40.800 0.010 0.000 1.049 53 D HN 0.169 nan 8.370 nan 0.000 0.427 54 L N 0.597 121.815 121.223 -0.008 0.000 2.011 54 L HA -0.288 4.052 4.340 -0.000 0.000 0.225 54 L C 2.387 179.273 176.870 0.028 0.000 1.084 54 L CA 2.741 57.584 54.840 0.005 0.000 0.791 54 L CB -0.906 41.150 42.059 -0.006 0.000 0.898 54 L HN 0.495 nan 8.230 nan 0.000 0.440 55 D N -1.514 118.900 120.400 0.023 0.000 2.172 55 D HA -0.253 4.387 4.640 -0.000 0.000 0.196 55 D C 2.165 178.504 176.300 0.065 0.000 0.999 55 D CA 1.400 55.419 54.000 0.031 0.000 0.856 55 D CB -0.352 40.454 40.800 0.011 0.000 0.934 55 D HN 0.269 nan 8.370 nan 0.000 0.453 56 R N -0.129 120.420 120.500 0.083 0.000 2.090 56 R HA -0.042 4.298 4.340 -0.000 0.000 0.228 56 R C 2.100 178.535 176.300 0.225 0.000 1.110 56 R CA 0.602 56.797 56.100 0.158 0.000 0.973 56 R CB -0.077 30.313 30.300 0.150 0.000 0.869 56 R HN 0.247 nan 8.270 nan 0.000 0.440 57 I N 0.904 121.562 120.570 0.147 0.000 2.087 57 I HA -0.303 3.867 4.170 -0.000 0.000 0.240 57 I C 2.534 178.744 176.117 0.155 0.000 1.054 57 I CA 1.778 63.160 61.300 0.137 0.000 1.311 57 I CB -1.649 36.393 38.000 0.070 0.000 1.024 57 I HN 0.145 nan 8.210 nan 0.000 0.402 58 A N 0.119 123.007 122.820 0.113 0.000 1.948 58 A HA -0.313 4.007 4.320 -0.000 0.000 0.220 58 A C 2.249 179.896 177.584 0.105 0.000 1.177 58 A CA 2.225 54.316 52.037 0.090 0.000 0.636 58 A CB -1.281 17.755 19.000 0.059 0.000 0.815 58 A HN 0.646 nan 8.150 nan 0.000 0.449 59 H N -2.435 116.649 119.070 0.024 0.000 2.437 59 H HA -0.232 4.324 4.556 -0.000 0.000 0.296 59 H C 1.536 176.758 175.328 -0.176 0.000 1.121 59 H CA 2.229 58.232 56.048 -0.076 0.000 1.255 59 H CB -0.291 29.430 29.762 -0.068 0.000 1.366 59 H HN 0.712 nan 8.280 nan 0.000 0.512 60 W N -0.704 120.492 121.300 -0.173 0.000 2.699 60 W HA 0.075 4.735 4.660 0.000 0.000 0.267 60 W C 2.619 179.073 176.519 -0.108 0.000 1.182 60 W CA 0.886 58.099 57.345 -0.220 0.000 1.453 60 W CB -0.268 29.102 29.460 -0.149 0.000 1.054 60 W HN 0.083 nan 8.180 nan 0.000 0.595 61 V N -0.536 119.483 119.914 0.174 0.000 2.636 61 V HA -0.209 3.911 4.120 -0.000 0.000 0.258 61 V C 1.919 178.046 176.094 0.054 0.000 1.092 61 V CA 2.195 64.556 62.300 0.101 0.000 1.110 61 V CB -1.772 30.093 31.823 0.070 0.000 0.685 61 V HN 0.216 nan 8.190 nan 0.000 0.481 62 G N -0.626 108.183 108.800 0.015 0.000 2.469 62 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 62 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 62 G C 1.348 176.243 174.900 -0.009 0.000 1.136 62 G CA 1.377 46.467 45.100 -0.017 0.000 0.759 62 G HN 0.612 nan 8.290 nan 0.000 0.562 63 Q N -0.789 119.017 119.800 0.011 0.000 2.050 63 Q HA 0.416 4.756 4.340 -0.000 0.000 0.200 63 Q C 1.821 177.856 176.000 0.058 0.000 0.988 63 Q CA 1.427 57.250 55.803 0.035 0.000 0.845 63 Q CB -0.183 28.596 28.738 0.068 0.000 0.917 63 Q HN 0.320 nan 8.270 nan 0.000 0.481 64 G N -1.073 107.785 108.800 0.097 0.000 5.482 64 G HA2 0.478 4.438 3.960 -0.000 0.000 0.208 64 G HA3 0.478 4.438 3.960 -0.000 0.000 0.208 64 G C -0.801 174.139 174.900 0.067 0.000 0.756 64 G CA -0.014 45.127 45.100 0.068 0.000 0.682 64 G HN 0.379 nan 8.290 nan 0.000 0.405 65 A N 1.519 124.395 122.820 0.094 0.000 2.541 65 A HA 0.459 4.779 4.320 -0.000 0.000 0.293 65 A C 1.300 178.899 177.584 0.025 0.000 1.307 65 A CA 0.521 52.593 52.037 0.058 0.000 0.978 65 A CB -0.535 18.528 19.000 0.106 0.000 1.111 65 A HN 0.726 nan 8.150 nan 0.000 0.535 66 T N 2.108 116.665 114.554 0.004 0.000 4.492 66 T HA 0.140 4.490 4.350 -0.000 0.000 0.222 66 T C 0.481 175.176 174.700 -0.009 0.000 0.836 66 T CA -0.185 61.915 62.100 -0.001 0.000 0.900 66 T CB -1.125 67.739 68.868 -0.006 0.000 1.399 66 T HN 0.601 nan 8.240 nan 0.000 0.877 67 I N 3.239 123.806 120.570 -0.004 0.000 2.978 67 I HA -0.044 4.126 4.170 -0.000 0.000 0.293 67 I C 1.010 177.116 176.117 -0.018 0.000 1.218 67 I CA -0.109 61.184 61.300 -0.010 0.000 1.393 67 I CB 0.081 38.079 38.000 -0.003 0.000 1.394 67 I HN 0.679 nan 8.210 nan 0.000 0.541 68 S N 5.323 121.009 115.700 -0.023 0.000 2.611 68 S HA -0.043 4.427 4.470 -0.000 0.000 0.252 68 S C 1.146 175.722 174.600 -0.040 0.000 1.369 68 S CA 0.102 58.285 58.200 -0.028 0.000 0.975 68 S CB 0.590 63.774 63.200 -0.027 0.000 0.937 68 S HN 0.789 nan 8.310 nan 0.000 0.584 69 D N 1.292 121.665 120.400 -0.044 0.000 2.119 69 D HA -0.249 4.391 4.640 -0.000 0.000 0.199 69 D C 1.893 178.143 176.300 -0.083 0.000 0.987 69 D CA 1.412 55.378 54.000 -0.056 0.000 0.858 69 D CB -0.980 39.789 40.800 -0.051 0.000 1.008 69 D HN 0.548 nan 8.370 nan 0.000 0.450 70 R N 0.539 120.978 120.500 -0.102 0.000 2.162 70 R HA -0.203 4.137 4.340 -0.000 0.000 0.245 70 R C 2.514 178.705 176.300 -0.182 0.000 1.129 70 R CA 2.177 58.182 56.100 -0.160 0.000 0.940 70 R CB -1.201 28.992 30.300 -0.178 0.000 0.875 70 R HN 0.281 nan 8.270 nan 0.000 0.437 71 V N 0.070 119.905 119.914 -0.133 0.000 2.287 71 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 71 V C 2.040 178.073 176.094 -0.102 0.000 1.053 71 V CA 2.450 64.681 62.300 -0.114 0.000 1.027 71 V CB -0.791 30.997 31.823 -0.057 0.000 0.646 71 V HN 0.537 nan 8.190 nan 0.000 0.447 72 A N -0.260 122.513 122.820 -0.079 0.000 1.972 72 A HA 0.002 4.322 4.320 -0.000 0.000 0.219 72 A C 2.416 179.951 177.584 -0.082 0.000 1.169 72 A CA 2.091 54.090 52.037 -0.064 0.000 0.635 72 A CB -0.955 18.016 19.000 -0.048 0.000 0.810 72 A HN 0.954 nan 8.150 nan 0.000 0.446 73 A N -0.124 122.630 122.820 -0.109 0.000 1.969 73 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 73 A C 2.087 179.581 177.584 -0.149 0.000 1.169 73 A CA 1.245 53.208 52.037 -0.123 0.000 0.635 73 A CB -0.535 18.379 19.000 -0.143 0.000 0.810 73 A HN 0.489 nan 8.150 nan 0.000 0.445 74 L N -0.260 120.851 121.223 -0.187 0.000 2.012 74 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 74 L C 2.449 179.242 176.870 -0.127 0.000 1.073 74 L CA 1.650 56.367 54.840 -0.205 0.000 0.748 74 L CB -0.898 41.028 42.059 -0.221 0.000 0.891 74 L HN 0.417 nan 8.230 nan 0.000 0.431 75 I N -0.306 120.207 120.570 -0.094 0.000 2.194 75 I HA -0.305 3.865 4.170 -0.000 0.000 0.246 75 I C 2.585 178.667 176.117 -0.058 0.000 1.093 75 I CA 1.326 62.588 61.300 -0.063 0.000 1.355 75 I CB -0.613 37.361 38.000 -0.044 0.000 1.046 75 I HN 0.268 nan 8.210 nan 0.000 0.413 76 K N 1.455 121.817 120.400 -0.064 0.000 2.005 76 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 76 K C 1.909 178.474 176.600 -0.058 0.000 1.044 76 K CA 1.344 57.599 56.287 -0.054 0.000 0.942 76 K CB -0.827 31.641 32.500 -0.053 0.000 0.727 76 K HN 0.394 nan 8.250 nan 0.000 0.439 77 E N 0.977 121.130 120.200 -0.079 0.000 2.147 77 E HA -0.149 4.201 4.350 -0.000 0.000 0.199 77 E C 0.785 177.350 176.600 -0.058 0.000 1.005 77 E CA 0.742 57.096 56.400 -0.078 0.000 0.810 77 E CB -0.049 29.576 29.700 -0.125 0.000 0.736 77 E HN -0.013 nan 8.360 nan 0.000 0.460 78 V N 1.496 121.374 119.914 -0.061 0.000 2.713 78 V HA 0.089 4.209 4.120 -0.000 0.000 0.307 78 V C -0.326 175.748 176.094 -0.033 0.000 1.052 78 V CA -0.844 61.430 62.300 -0.043 0.000 0.967 78 V CB 1.617 33.409 31.823 -0.051 0.000 1.019 78 V HN 0.115 nan 8.190 nan 0.000 0.459 79 N N 4.432 123.119 118.700 -0.022 0.000 2.349 79 N HA -0.060 4.680 4.740 -0.000 0.000 0.296 79 N C 0.991 176.489 175.510 -0.019 0.000 1.304 79 N CA 0.498 53.537 53.050 -0.017 0.000 1.051 79 N CB 0.166 38.646 38.487 -0.010 0.000 1.466 79 N HN 0.681 nan 8.380 nan 0.000 0.487 80 K N 1.453 121.840 120.400 -0.022 0.000 2.155 80 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 80 K C 1.168 177.760 176.600 -0.014 0.000 1.052 80 K CA 0.947 57.222 56.287 -0.020 0.000 0.948 80 K CB 0.222 32.708 32.500 -0.022 0.000 0.728 80 K HN 0.357 nan 8.250 nan 0.000 0.448 81 A N -0.096 122.717 122.820 -0.012 0.000 2.387 81 A HA 0.513 4.833 4.320 -0.000 0.000 0.234 81 A C 0.199 177.779 177.584 -0.007 0.000 1.253 81 A CA 0.139 52.171 52.037 -0.009 0.000 0.894 81 A CB 0.244 19.239 19.000 -0.009 0.000 0.963 81 A HN 0.345 nan 8.150 nan 0.000 0.508 82 A N 0.000 122.815 122.820 -0.008 0.000 2.254 82 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 82 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 82 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486