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 3ofx_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 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 V N 2.593 122.491 119.914 -0.028 0.000 2.843 2 V HA 0.758 4.878 4.120 0.000 0.000 0.305 2 V C 0.035 176.081 176.094 -0.080 0.000 1.065 2 V CA 0.516 62.766 62.300 -0.084 0.000 1.116 2 V CB 0.863 32.600 31.823 -0.144 0.000 0.968 2 V HN 0.910 nan 8.190 nan 0.000 0.487 3 T N 4.662 119.152 114.554 -0.106 0.000 2.901 3 T HA 0.666 5.016 4.350 0.000 0.000 0.293 3 T C -0.400 174.232 174.700 -0.112 0.000 1.084 3 T CA -0.486 61.567 62.100 -0.079 0.000 1.008 3 T CB 1.716 70.559 68.868 -0.042 0.000 1.170 3 T HN 0.667 nan 8.240 nan 0.000 0.509 4 I N 2.886 123.410 120.570 -0.077 0.000 2.502 4 I HA 0.390 4.560 4.170 0.000 0.000 0.276 4 I C 0.331 176.421 176.117 -0.045 0.000 1.057 4 I CA -0.645 60.609 61.300 -0.078 0.000 1.163 4 I CB 0.387 38.355 38.000 -0.053 0.000 1.288 4 I HN 0.489 nan 8.210 nan 0.000 0.479 5 R N 4.134 124.616 120.500 -0.029 0.000 3.029 5 R HA 0.723 5.063 4.340 0.000 0.000 0.239 5 R C -1.347 174.978 176.300 0.043 0.000 1.351 5 R CA -1.057 55.046 56.100 0.005 0.000 1.052 5 R CB 1.179 31.492 30.300 0.021 0.000 1.354 5 R HN 0.077 nan 8.270 nan 0.000 0.499 6 L N 1.203 122.485 121.223 0.098 0.000 2.265 6 L HA 0.460 4.800 4.340 0.000 0.000 0.288 6 L C -0.418 176.594 176.870 0.237 0.000 1.058 6 L CA -0.351 54.615 54.840 0.211 0.000 0.809 6 L CB 1.094 43.344 42.059 0.318 0.000 1.179 6 L HN 0.867 nan 8.230 nan 0.000 0.429 7 A N 5.504 128.458 122.820 0.224 0.000 2.256 7 A HA 0.495 4.816 4.320 0.000 0.000 0.317 7 A C 0.276 178.012 177.584 0.253 0.000 1.318 7 A CA -0.697 51.481 52.037 0.234 0.000 0.894 7 A CB 0.218 19.389 19.000 0.284 0.000 1.165 7 A HN 0.692 nan 8.150 nan 0.000 0.525 8 R N 1.795 122.303 120.500 0.014 0.000 2.537 8 R HA 0.192 4.532 4.340 0.000 0.000 0.280 8 R C -0.376 175.898 176.300 -0.044 0.000 1.058 8 R CA 0.287 56.238 56.100 -0.248 0.000 1.057 8 R CB 0.151 30.227 30.300 -0.374 0.000 0.973 8 R HN 0.934 nan 8.270 nan 0.000 0.438 9 H N 2.038 121.052 119.070 -0.095 0.000 3.566 9 H HA 0.053 4.609 4.556 0.000 0.000 0.259 9 H C 1.151 176.488 175.328 0.015 0.000 1.184 9 H CA 0.358 56.414 56.048 0.014 0.000 1.107 9 H CB 1.248 31.080 29.762 0.116 0.000 1.726 9 H HN 0.883 nan 8.280 nan 0.000 0.743 10 G N 2.080 110.932 108.800 0.086 0.000 2.910 10 G HA2 0.162 4.122 3.960 0.000 0.000 0.206 10 G HA3 0.162 4.122 3.960 0.000 0.000 0.206 10 G C 0.119 175.027 174.900 0.013 0.000 1.406 10 G CA 1.112 46.258 45.100 0.076 0.000 0.816 10 G HN 0.499 nan 8.290 nan 0.000 0.669 11 A N -2.163 120.651 122.820 -0.010 0.000 1.466 11 A HA 0.407 4.727 4.320 0.000 0.000 0.232 11 A C 0.015 177.592 177.584 -0.013 0.000 0.829 11 A CA 0.225 52.251 52.037 -0.018 0.000 0.563 11 A CB -0.708 18.281 19.000 -0.019 0.000 0.755 11 A HN 0.927 nan 8.150 nan 0.000 0.326 12 K N 1.808 122.199 120.400 -0.016 0.000 2.356 12 K HA -0.130 4.190 4.320 0.000 0.000 0.252 12 K C 0.848 177.447 176.600 -0.000 0.000 1.187 12 K CA 1.802 58.083 56.287 -0.010 0.000 1.227 12 K CB -0.157 32.337 32.500 -0.009 0.000 0.758 12 K HN 0.767 nan 8.250 nan 0.000 0.510 13 K N 1.482 121.886 120.400 0.006 0.000 3.576 13 K HA -0.181 4.139 4.320 0.000 0.000 0.266 13 K C -0.433 176.181 176.600 0.023 0.000 0.969 13 K CA 1.580 57.877 56.287 0.016 0.000 1.137 13 K CB -0.829 31.677 32.500 0.011 0.000 1.294 13 K HN 0.769 nan 8.250 nan 0.000 0.536 14 R N 1.651 122.163 120.500 0.020 0.000 2.587 14 R HA 0.235 4.575 4.340 0.000 0.000 0.283 14 R C -2.388 173.940 176.300 0.046 0.000 1.472 14 R CA -1.491 54.629 56.100 0.033 0.000 1.578 14 R CB 1.429 31.743 30.300 0.024 0.000 1.130 14 R HN 0.048 nan 8.270 nan 0.000 0.602 15 P HA -0.044 nan 4.420 nan 0.000 0.271 15 P C -0.682 176.697 177.300 0.131 0.000 1.238 15 P CA 0.124 63.240 63.100 0.027 0.000 0.794 15 P CB 0.650 32.398 31.700 0.081 0.000 0.959 16 F N 0.783 120.667 119.950 -0.110 0.000 3.395 16 F HA 0.305 4.832 4.527 0.000 0.000 0.382 16 F C -1.283 174.522 175.800 0.008 0.000 1.264 16 F CA -0.797 57.198 58.000 -0.008 0.000 1.277 16 F CB 0.199 39.187 39.000 -0.019 0.000 1.780 16 F HN 0.085 nan 8.300 nan 0.000 0.691 17 Y N 2.749 122.868 120.300 -0.301 0.000 2.296 17 Y HA 0.487 5.037 4.550 0.000 0.000 0.343 17 Y C 0.336 176.138 175.900 -0.163 0.000 1.292 17 Y CA -0.132 57.915 58.100 -0.088 0.000 1.490 17 Y CB 0.610 39.096 38.460 0.044 0.000 1.359 17 Y HN 0.573 nan 8.280 nan 0.000 0.599 18 Q N 0.842 120.736 119.800 0.156 0.000 2.709 18 Q HA 0.365 4.705 4.340 0.000 0.000 0.232 18 Q C -1.677 174.351 176.000 0.047 0.000 0.856 18 Q CA -0.478 55.368 55.803 0.072 0.000 0.788 18 Q CB 1.317 30.026 28.738 -0.049 0.000 1.386 18 Q HN 0.631 nan 8.270 nan 0.000 0.453 19 V N 4.012 123.953 119.914 0.044 0.000 2.557 19 V HA 0.582 4.702 4.120 0.000 0.000 0.301 19 V C -0.709 175.337 176.094 -0.080 0.000 1.026 19 V CA 0.712 63.008 62.300 -0.008 0.000 1.137 19 V CB 0.836 32.641 31.823 -0.031 0.000 0.917 19 V HN 0.620 nan 8.190 nan 0.000 0.484 20 V N 6.175 126.028 119.914 -0.102 0.000 3.216 20 V HA 0.695 4.815 4.120 0.000 0.000 0.302 20 V C -0.887 175.120 176.094 -0.144 0.000 1.286 20 V CA -0.346 61.840 62.300 -0.191 0.000 1.048 20 V CB 2.740 34.339 31.823 -0.374 0.000 1.081 20 V HN 0.898 nan 8.190 nan 0.000 0.442 21 V N 3.456 123.257 119.914 -0.187 0.000 2.459 21 V HA 1.032 5.152 4.120 0.000 0.000 0.295 21 V C 0.288 176.263 176.094 -0.197 0.000 1.029 21 V CA 0.414 62.541 62.300 -0.288 0.000 0.874 21 V CB 0.781 32.211 31.823 -0.655 0.000 0.985 21 V HN 1.531 nan 8.190 nan 0.000 0.438 22 A N 2.844 125.560 122.820 -0.173 0.000 2.540 22 A HA 0.597 4.917 4.320 0.000 0.000 0.291 22 A C -1.271 176.259 177.584 -0.091 0.000 1.083 22 A CA -0.632 51.356 52.037 -0.082 0.000 0.650 22 A CB 1.138 20.177 19.000 0.065 0.000 1.292 22 A HN 0.694 nan 8.150 nan 0.000 0.435 23 D N 1.109 121.477 120.400 -0.054 0.000 2.389 23 D HA 0.226 4.866 4.640 0.000 0.000 0.263 23 D C 1.690 177.977 176.300 -0.021 0.000 1.255 23 D CA 0.944 54.921 54.000 -0.038 0.000 0.914 23 D CB 0.677 41.464 40.800 -0.022 0.000 1.116 23 D HN 0.648 nan 8.370 nan 0.000 0.502 24 S N 4.692 120.378 115.700 -0.024 0.000 2.399 24 S HA -0.345 4.125 4.470 0.000 0.000 0.235 24 S C 1.677 176.277 174.600 -0.001 0.000 1.063 24 S CA 1.155 59.349 58.200 -0.011 0.000 1.070 24 S CB -0.358 62.836 63.200 -0.011 0.000 0.904 24 S HN 0.665 nan 8.310 nan 0.000 0.456 25 R N 2.045 122.544 120.500 -0.002 0.000 2.341 25 R HA 0.151 4.491 4.340 0.000 0.000 0.213 25 R C 0.276 176.578 176.300 0.003 0.000 1.082 25 R CA 0.600 56.700 56.100 0.001 0.000 1.017 25 R CB -0.560 29.740 30.300 -0.001 0.000 0.860 25 R HN 0.619 nan 8.270 nan 0.000 0.473 26 N N 0.262 118.965 118.700 0.005 0.000 2.463 26 N HA 0.292 5.032 4.740 0.000 0.000 0.270 26 N C -0.433 175.088 175.510 0.018 0.000 1.205 26 N CA -0.468 52.587 53.050 0.009 0.000 0.974 26 N CB 0.716 39.209 38.487 0.009 0.000 1.197 26 N HN 0.047 nan 8.380 nan 0.000 0.504 27 A N 0.533 123.363 122.820 0.018 0.000 2.475 27 A HA -0.047 4.273 4.320 0.000 0.000 0.239 27 A C 1.487 179.096 177.584 0.043 0.000 1.087 27 A CA 0.025 52.075 52.037 0.023 0.000 0.779 27 A CB 0.110 19.119 19.000 0.014 0.000 1.036 27 A HN 0.944 nan 8.150 nan 0.000 0.506 28 R N 0.324 120.849 120.500 0.043 0.000 2.237 28 R HA -0.057 4.283 4.340 0.000 0.000 0.219 28 R C -0.196 176.161 176.300 0.095 0.000 1.080 28 R CA 1.772 57.911 56.100 0.065 0.000 0.995 28 R CB -0.185 30.147 30.300 0.054 0.000 0.875 28 R HN 0.793 nan 8.270 nan 0.000 0.462 29 N N 0.142 118.888 118.700 0.076 0.000 2.291 29 N HA 0.113 4.853 4.740 0.000 0.000 0.244 29 N C -0.123 175.456 175.510 0.115 0.000 1.216 29 N CA 0.111 53.226 53.050 0.109 0.000 0.879 29 N CB 1.606 40.082 38.487 -0.018 0.000 1.167 29 N HN 0.220 nan 8.380 nan 0.000 0.515 30 G N 0.532 109.388 108.800 0.093 0.000 2.736 30 G HA2 0.275 4.235 3.960 0.000 0.000 0.229 30 G HA3 0.275 4.235 3.960 0.000 0.000 0.229 30 G C -0.067 174.835 174.900 0.005 0.000 1.380 30 G CA -0.597 44.523 45.100 0.034 0.000 1.040 30 G HN 0.156 nan 8.290 nan 0.000 0.568 31 R N -0.495 119.959 120.500 -0.076 0.000 2.474 31 R HA 0.057 4.397 4.340 0.000 0.000 0.290 31 R C -0.866 175.397 176.300 -0.061 0.000 0.918 31 R CA 0.542 56.548 56.100 -0.158 0.000 1.130 31 R CB -0.506 29.737 30.300 -0.095 0.000 0.881 31 R HN 0.377 nan 8.270 nan 0.000 0.416 32 F N 3.027 122.975 119.950 -0.003 0.000 2.588 32 F HA 0.436 4.963 4.527 0.000 0.000 0.310 32 F C 0.311 176.090 175.800 -0.035 0.000 1.082 32 F CA -1.548 56.435 58.000 -0.029 0.000 0.929 32 F CB 0.759 39.751 39.000 -0.012 0.000 1.254 32 F HN 0.251 nan 8.300 nan 0.000 0.455 33 I N 0.436 121.133 120.570 0.211 0.000 2.286 33 I HA -0.023 4.147 4.170 0.000 0.000 0.245 33 I C 0.199 176.479 176.117 0.272 0.000 1.104 33 I CA 1.240 62.617 61.300 0.128 0.000 1.397 33 I CB -0.132 37.804 38.000 -0.107 0.000 1.072 33 I HN 0.823 nan 8.210 nan 0.000 0.417 34 E N 0.824 121.173 120.200 0.247 0.000 2.400 34 E HA 0.273 4.623 4.350 0.000 0.000 0.285 34 E C -0.586 175.978 176.600 -0.061 0.000 1.005 34 E CA -0.861 55.671 56.400 0.219 0.000 0.816 34 E CB 1.459 31.317 29.700 0.263 0.000 1.220 34 E HN -0.040 nan 8.360 nan 0.000 0.426 35 R N 1.943 122.313 120.500 -0.215 0.000 2.594 35 R HA 0.299 4.639 4.340 0.000 0.000 0.272 35 R C -0.678 175.576 176.300 -0.077 0.000 1.074 35 R CA 0.059 55.974 56.100 -0.308 0.000 1.105 35 R CB 1.376 31.495 30.300 -0.303 0.000 1.008 35 R HN 0.511 nan 8.270 nan 0.000 0.472 36 V N 2.564 122.443 119.914 -0.059 0.000 3.590 36 V HA 0.300 4.420 4.120 0.000 0.000 0.389 36 V C -0.249 175.840 176.094 -0.008 0.000 1.545 36 V CA 0.670 62.974 62.300 0.007 0.000 1.448 36 V CB 0.453 32.301 31.823 0.041 0.000 1.105 36 V HN 1.095 nan 8.190 nan 0.000 0.537 37 G N 0.903 109.704 108.800 0.001 0.000 2.359 37 G HA2 0.372 4.332 3.960 0.000 0.000 0.314 37 G HA3 0.372 4.332 3.960 0.000 0.000 0.314 37 G C -1.399 173.530 174.900 0.048 0.000 1.364 37 G CA -0.070 45.002 45.100 -0.046 0.000 0.978 37 G HN 0.988 nan 8.290 nan 0.000 0.615 38 F N -1.880 118.069 119.950 -0.002 0.000 2.662 38 F HA 0.909 5.436 4.527 0.000 0.000 0.312 38 F C -1.495 174.277 175.800 -0.045 0.000 1.113 38 F CA -2.268 55.697 58.000 -0.058 0.000 0.951 38 F CB 2.020 41.018 39.000 -0.004 0.000 1.344 38 F HN 0.924 nan 8.300 nan 0.000 0.462 39 F N 3.240 123.101 119.950 -0.147 0.000 2.828 39 F HA 0.437 4.964 4.527 0.000 0.000 0.355 39 F C -1.484 174.173 175.800 -0.240 0.000 1.200 39 F CA -1.112 56.779 58.000 -0.180 0.000 1.062 39 F CB 0.947 39.837 39.000 -0.184 0.000 1.351 39 F HN 0.677 nan 8.300 nan 0.000 0.504 40 N N 8.426 126.850 118.700 -0.460 0.000 2.469 40 N HA 0.297 5.038 4.740 0.000 0.000 0.239 40 N C -1.816 173.321 175.510 -0.621 0.000 1.053 40 N CA -2.364 50.421 53.050 -0.441 0.000 0.937 40 N CB 1.405 39.932 38.487 0.067 0.000 1.163 40 N HN 0.388 nan 8.380 nan 0.000 0.509 41 P HA -0.117 nan 4.420 nan 0.000 0.225 41 P C 0.939 178.134 177.300 -0.174 0.000 1.148 41 P CA 0.678 63.401 63.100 -0.629 0.000 0.779 41 P CB 0.647 32.112 31.700 -0.392 0.000 0.780 42 I N -0.122 120.384 120.570 -0.107 0.000 5.336 42 I HA 0.170 4.340 4.170 0.000 0.000 0.226 42 I C 2.268 178.393 176.117 0.013 0.000 0.934 42 I CA 0.739 62.032 61.300 -0.013 0.000 1.596 42 I CB -1.738 36.274 38.000 0.020 0.000 1.414 42 I HN 0.059 nan 8.210 nan 0.000 0.450 43 A N 0.380 123.226 122.820 0.043 0.000 1.693 43 A HA -0.292 4.028 4.320 0.000 0.000 0.227 43 A C 0.816 178.432 177.584 0.054 0.000 0.457 43 A CA 3.083 55.160 52.037 0.068 0.000 1.106 43 A CB -2.068 16.982 19.000 0.083 0.000 1.453 43 A HN 2.073 nan 8.150 nan 0.000 0.714 44 S N -1.323 114.403 115.700 0.044 0.000 3.425 44 S HA -0.106 4.364 4.470 0.000 0.000 0.815 44 S C -0.576 174.048 174.600 0.039 0.000 1.102 44 S CA 1.194 59.417 58.200 0.037 0.000 1.114 44 S CB -1.129 62.090 63.200 0.031 0.000 0.716 44 S HN 2.190 nan 8.310 nan 0.000 0.321 45 E N 1.895 122.114 120.200 0.032 0.000 1.833 45 E HA 0.236 4.586 4.350 0.000 0.000 0.258 45 E C 0.429 177.047 176.600 0.029 0.000 1.257 45 E CA 0.445 56.864 56.400 0.030 0.000 1.003 45 E CB -0.328 29.387 29.700 0.024 0.000 1.068 45 E HN 0.596 nan 8.360 nan 0.000 0.422 46 K N 1.682 122.104 120.400 0.035 0.000 1.730 46 K HA 0.246 4.566 4.320 0.000 0.000 0.299 46 K C 0.644 177.267 176.600 0.038 0.000 0.885 46 K CA -0.569 55.739 56.287 0.034 0.000 0.489 46 K CB 0.063 32.584 32.500 0.034 0.000 3.192 46 K HN 0.009 nan 8.250 nan 0.000 1.133 47 E N -0.104 120.122 120.200 0.043 0.000 2.318 47 E HA 0.078 4.429 4.350 0.000 0.000 0.193 47 E C -0.169 176.468 176.600 0.061 0.000 0.998 47 E CA 0.621 57.048 56.400 0.045 0.000 0.859 47 E CB 0.413 30.137 29.700 0.040 0.000 0.812 47 E HN 0.375 nan 8.360 nan 0.000 0.492 48 E N -1.752 118.495 120.200 0.078 0.000 2.446 48 E HA 0.527 4.877 4.350 0.000 0.000 0.267 48 E C 0.009 176.683 176.600 0.122 0.000 0.955 48 E CA -0.258 56.209 56.400 0.112 0.000 0.842 48 E CB 1.595 31.389 29.700 0.156 0.000 1.504 48 E HN -0.059 nan 8.360 nan 0.000 0.438 49 G N -0.668 108.229 108.800 0.161 0.000 4.309 49 G HA2 0.134 4.094 3.960 0.000 0.000 0.201 49 G HA3 0.134 4.094 3.960 0.000 0.000 0.201 49 G C -0.598 174.412 174.900 0.184 0.000 1.024 49 G CA 0.389 45.585 45.100 0.159 0.000 1.007 49 G HN 0.514 nan 8.290 nan 0.000 0.348 50 T N 0.992 115.585 114.554 0.065 0.000 3.237 50 T HA 0.576 4.926 4.350 0.000 0.000 0.319 50 T C -1.174 173.329 174.700 -0.328 0.000 1.037 50 T CA -0.553 61.485 62.100 -0.103 0.000 1.048 50 T CB 2.426 71.304 68.868 0.017 0.000 1.081 50 T HN 0.430 nan 8.240 nan 0.000 0.455 51 R N 3.282 123.297 120.500 -0.808 0.000 2.514 51 R HA 0.771 5.111 4.340 0.000 0.000 0.301 51 R C -1.828 174.198 176.300 -0.457 0.000 0.962 51 R CA -0.810 54.929 56.100 -0.601 0.000 0.882 51 R CB 0.861 30.778 30.300 -0.639 0.000 1.143 51 R HN 0.397 nan 8.270 nan 0.000 0.452 52 L N 3.471 124.553 121.223 -0.234 0.000 2.482 52 L HA 0.196 4.536 4.340 0.000 0.000 0.269 52 L C -0.865 175.958 176.870 -0.077 0.000 0.967 52 L CA -0.442 54.309 54.840 -0.148 0.000 0.851 52 L CB 1.848 43.830 42.059 -0.129 0.000 1.242 52 L HN 0.606 nan 8.230 nan 0.000 0.404 53 D N 3.206 123.582 120.400 -0.041 0.000 2.545 53 D HA 0.120 4.761 4.640 0.000 0.000 0.227 53 D C 1.106 177.410 176.300 0.006 0.000 1.150 53 D CA 0.071 54.066 54.000 -0.007 0.000 1.046 53 D CB 0.388 41.198 40.800 0.018 0.000 1.098 53 D HN 0.385 nan 8.370 nan 0.000 0.502 54 L N 1.607 122.825 121.223 -0.008 0.000 2.187 54 L HA -0.161 4.179 4.340 0.000 0.000 0.213 54 L C 2.173 179.057 176.870 0.023 0.000 1.100 54 L CA 1.281 56.122 54.840 0.002 0.000 0.765 54 L CB -0.432 41.618 42.059 -0.014 0.000 0.904 54 L HN 0.384 nan 8.230 nan 0.000 0.437 55 D N -0.823 119.587 120.400 0.016 0.000 2.144 55 D HA -0.182 4.458 4.640 0.000 0.000 0.200 55 D C 2.042 178.368 176.300 0.043 0.000 0.978 55 D CA 0.802 54.812 54.000 0.018 0.000 0.833 55 D CB -0.264 40.531 40.800 -0.009 0.000 0.961 55 D HN 0.252 nan 8.370 nan 0.000 0.470 56 R N 0.654 121.186 120.500 0.054 0.000 2.062 56 R HA 0.097 4.437 4.340 0.000 0.000 0.229 56 R C 2.747 179.193 176.300 0.244 0.000 1.128 56 R CA 0.186 56.351 56.100 0.109 0.000 0.960 56 R CB -0.895 29.477 30.300 0.121 0.000 0.855 56 R HN 0.326 nan 8.270 nan 0.000 0.432 57 I N 0.957 121.643 120.570 0.193 0.000 2.091 57 I HA -0.314 3.856 4.170 0.000 0.000 0.239 57 I C 2.327 178.549 176.117 0.175 0.000 1.061 57 I CA 1.827 63.242 61.300 0.191 0.000 1.317 57 I CB -0.480 37.571 38.000 0.086 0.000 1.031 57 I HN 0.114 nan 8.210 nan 0.000 0.401 58 A N -0.606 122.281 122.820 0.112 0.000 2.178 58 A HA -0.264 4.056 4.320 0.000 0.000 0.218 58 A C 2.041 179.681 177.584 0.094 0.000 1.157 58 A CA 1.923 54.008 52.037 0.081 0.000 0.689 58 A CB -1.007 18.022 19.000 0.049 0.000 0.787 58 A HN 0.684 nan 8.150 nan 0.000 0.465 59 H N -3.210 115.865 119.070 0.009 0.000 2.431 59 H HA -0.028 4.528 4.556 0.000 0.000 0.295 59 H C 1.673 176.949 175.328 -0.087 0.000 1.038 59 H CA 1.183 57.186 56.048 -0.075 0.000 1.360 59 H CB -0.314 29.354 29.762 -0.157 0.000 1.433 59 H HN 0.547 nan 8.280 nan 0.000 0.536 60 W N 0.480 121.713 121.300 -0.113 0.000 2.402 60 W HA -0.088 4.572 4.660 0.000 0.000 0.286 60 W C 2.161 178.602 176.519 -0.131 0.000 1.221 60 W CA 1.295 58.548 57.345 -0.153 0.000 1.257 60 W CB 0.124 29.576 29.460 -0.013 0.000 1.120 60 W HN 0.091 nan 8.180 nan 0.000 0.551 61 V N -0.159 119.837 119.914 0.136 0.000 2.667 61 V HA -0.138 3.982 4.120 0.000 0.000 0.252 61 V C 2.357 178.449 176.094 -0.004 0.000 1.065 61 V CA 1.740 64.079 62.300 0.065 0.000 1.083 61 V CB -1.584 30.269 31.823 0.050 0.000 0.692 61 V HN 0.335 nan 8.190 nan 0.000 0.468 62 G N -0.538 108.217 108.800 -0.075 0.000 2.442 62 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 62 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 62 G C 1.472 176.291 174.900 -0.135 0.000 1.141 62 G CA 0.696 45.726 45.100 -0.118 0.000 0.763 62 G HN 0.499 nan 8.290 nan 0.000 0.554 63 Q N -0.605 119.084 119.800 -0.186 0.000 2.403 63 Q HA 0.359 4.699 4.340 0.000 0.000 0.203 63 Q C 1.130 177.144 176.000 0.023 0.000 0.932 63 Q CA 0.524 56.268 55.803 -0.097 0.000 0.945 63 Q CB 0.380 29.029 28.738 -0.149 0.000 1.045 63 Q HN 0.517 nan 8.270 nan 0.000 0.511 64 G N -0.124 108.698 108.800 0.036 0.000 2.545 64 G HA2 -0.031 3.929 3.960 0.000 0.000 0.279 64 G HA3 -0.031 3.929 3.960 0.000 0.000 0.279 64 G C -0.196 174.752 174.900 0.080 0.000 1.131 64 G CA -0.047 45.083 45.100 0.050 0.000 1.100 64 G HN 0.466 nan 8.290 nan 0.000 0.525 65 A N 0.243 123.126 122.820 0.104 0.000 2.256 65 A HA 1.021 5.341 4.320 0.000 0.000 0.318 65 A C 0.854 178.457 177.584 0.032 0.000 1.103 65 A CA 0.553 52.630 52.037 0.066 0.000 0.860 65 A CB 1.079 20.121 19.000 0.071 0.000 1.182 65 A HN 1.991 nan 8.150 nan 0.000 0.501 66 T N -1.996 112.561 114.554 0.005 0.000 2.923 66 T HA 0.696 5.046 4.350 0.000 0.000 0.281 66 T C -0.603 174.091 174.700 -0.009 0.000 0.995 66 T CA -0.411 61.688 62.100 -0.001 0.000 0.985 66 T CB 0.860 69.725 68.868 -0.005 0.000 1.114 66 T HN 0.448 nan 8.240 nan 0.000 0.548 67 I N 1.331 121.894 120.570 -0.013 0.000 2.499 67 I HA 0.378 4.549 4.170 0.000 0.000 0.288 67 I C -0.070 176.031 176.117 -0.027 0.000 1.048 67 I CA -0.252 61.035 61.300 -0.021 0.000 1.062 67 I CB 2.163 40.149 38.000 -0.022 0.000 1.238 67 I HN 0.866 nan 8.210 nan 0.000 0.426 68 S N 4.747 120.429 115.700 -0.031 0.000 2.546 68 S HA 0.007 4.477 4.470 0.000 0.000 0.290 68 S C 0.781 175.353 174.600 -0.046 0.000 1.290 68 S CA -0.293 57.889 58.200 -0.030 0.000 1.069 68 S CB 0.240 63.424 63.200 -0.026 0.000 0.846 68 S HN 0.672 nan 8.310 nan 0.000 0.495 69 D N 1.648 122.024 120.400 -0.040 0.000 2.384 69 D HA -0.134 4.506 4.640 0.000 0.000 0.222 69 D C 1.296 177.551 176.300 -0.075 0.000 0.976 69 D CA 0.527 54.497 54.000 -0.050 0.000 0.915 69 D CB -0.013 40.765 40.800 -0.037 0.000 0.896 69 D HN 0.382 nan 8.370 nan 0.000 0.523 70 R N -0.033 120.415 120.500 -0.087 0.000 2.362 70 R HA 0.251 4.591 4.340 0.000 0.000 0.227 70 R C 1.132 177.315 176.300 -0.196 0.000 0.905 70 R CA 0.198 56.213 56.100 -0.142 0.000 1.067 70 R CB -0.022 30.200 30.300 -0.130 0.000 1.078 70 R HN 0.127 nan 8.270 nan 0.000 0.516 71 V N -0.398 119.431 119.914 -0.142 0.000 2.922 71 V HA 0.195 4.315 4.120 0.000 0.000 0.242 71 V C 1.976 177.991 176.094 -0.131 0.000 1.094 71 V CA 1.127 63.338 62.300 -0.149 0.000 1.106 71 V CB 0.240 32.006 31.823 -0.096 0.000 0.799 71 V HN 0.367 nan 8.190 nan 0.000 0.474 72 A N 0.616 123.378 122.820 -0.098 0.000 1.917 72 A HA -0.225 4.095 4.320 0.000 0.000 0.219 72 A C 2.393 179.916 177.584 -0.103 0.000 1.182 72 A CA 2.436 54.424 52.037 -0.082 0.000 0.633 72 A CB -0.809 18.155 19.000 -0.061 0.000 0.819 72 A HN 0.580 nan 8.150 nan 0.000 0.448 73 A N -0.265 122.479 122.820 -0.127 0.000 1.883 73 A HA -0.082 4.239 4.320 0.000 0.000 0.217 73 A C 2.195 179.671 177.584 -0.180 0.000 1.186 73 A CA 1.614 53.565 52.037 -0.144 0.000 0.624 73 A CB -0.622 18.281 19.000 -0.162 0.000 0.822 73 A HN 0.487 nan 8.150 nan 0.000 0.444 74 L N -0.844 120.231 121.223 -0.247 0.000 2.056 74 L HA -0.170 4.170 4.340 0.000 0.000 0.207 74 L C 2.546 179.305 176.870 -0.186 0.000 1.078 74 L CA 1.293 55.961 54.840 -0.286 0.000 0.749 74 L CB -0.767 41.046 42.059 -0.410 0.000 0.901 74 L HN 0.380 nan 8.230 nan 0.000 0.433 75 I N 0.288 120.770 120.570 -0.147 0.000 2.076 75 I HA -0.292 3.878 4.170 0.000 0.000 0.237 75 I C 2.166 178.232 176.117 -0.084 0.000 1.059 75 I CA 1.340 62.579 61.300 -0.102 0.000 1.317 75 I CB -0.280 37.675 38.000 -0.076 0.000 1.037 75 I HN 0.067 nan 8.210 nan 0.000 0.398 76 K N 0.845 121.198 120.400 -0.078 0.000 2.632 76 K HA -0.100 4.220 4.320 0.000 0.000 0.196 76 K C 1.414 177.972 176.600 -0.069 0.000 1.023 76 K CA 0.766 57.015 56.287 -0.063 0.000 1.098 76 K CB -0.198 32.270 32.500 -0.054 0.000 0.862 76 K HN 0.256 nan 8.250 nan 0.000 0.504 77 E N -1.069 119.079 120.200 -0.087 0.000 2.357 77 E HA 0.021 4.371 4.350 0.000 0.000 0.202 77 E C 0.542 177.097 176.600 -0.075 0.000 0.855 77 E CA 0.321 56.668 56.400 -0.088 0.000 1.048 77 E CB 0.175 29.799 29.700 -0.127 0.000 1.037 77 E HN 0.043 nan 8.360 nan 0.000 0.499 78 V N 2.776 122.639 119.914 -0.085 0.000 3.570 78 V HA -0.036 4.085 4.120 0.000 0.000 0.293 78 V C 0.249 176.311 176.094 -0.053 0.000 1.237 78 V CA 0.717 62.976 62.300 -0.069 0.000 1.226 78 V CB -1.348 30.425 31.823 -0.083 0.000 1.028 78 V HN 0.263 nan 8.190 nan 0.000 0.430 79 N N 1.194 119.864 118.700 -0.049 0.000 1.911 79 N HA -0.363 4.377 4.740 0.000 0.000 0.160 79 N C 1.215 176.703 175.510 -0.037 0.000 0.585 79 N CA 2.316 55.343 53.050 -0.038 0.000 1.293 79 N CB -0.946 37.523 38.487 -0.029 0.000 1.355 79 N HN 0.573 nan 8.380 nan 0.000 0.425 80 K N -1.708 118.673 120.400 -0.031 0.000 1.302 80 K HA 0.199 4.519 4.320 0.000 0.000 0.079 80 K C -0.039 176.548 176.600 -0.021 0.000 2.369 80 K CA 0.797 57.068 56.287 -0.028 0.000 1.020 80 K CB -0.759 31.726 32.500 -0.025 0.000 2.630 80 K HN 0.400 nan 8.250 nan 0.000 0.345 81 A N 0.983 123.792 122.820 -0.018 0.000 2.508 81 A HA 0.770 5.090 4.320 0.000 0.000 0.257 81 A C 0.173 177.749 177.584 -0.013 0.000 1.226 81 A CA 0.566 52.594 52.037 -0.014 0.000 0.947 81 A CB 0.701 19.694 19.000 -0.012 0.000 1.079 81 A HN 0.360 nan 8.150 nan 0.000 0.531 82 A N 0.000 122.811 122.820 -0.014 0.000 2.254 82 A HA 0.000 4.320 4.320 0.000 0.000 0.244 82 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 82 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486