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 1zvg_1_A DATA FIRST_RESID 1 DATA SEQUENCE NSVRDAYIAD SHNcVYEcAR NEYcNDLcTK NGAKSGYcQW VGKYGNGcWc DATA SEQUENCE IELPDNVPIR VPGKcH 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.504 175.510 -0.011 0.000 1.280 1 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 1 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 2 S N -0.103 115.589 115.700 -0.014 0.000 2.605 2 S HA 0.184 4.654 4.470 0.000 0.000 0.217 2 S C 0.553 175.137 174.600 -0.028 0.000 0.958 2 S CA -0.077 58.111 58.200 -0.019 0.000 0.919 2 S CB -0.287 62.902 63.200 -0.018 0.000 0.780 2 S HN 0.472 nan 8.310 nan 0.000 0.507 3 V N -0.054 119.843 119.914 -0.028 0.000 3.078 3 V HA 0.900 5.020 4.120 0.000 0.000 0.311 3 V C -1.138 174.930 176.094 -0.044 0.000 1.138 3 V CA -1.276 60.999 62.300 -0.041 0.000 1.007 3 V CB 2.370 34.170 31.823 -0.038 0.000 1.045 3 V HN 0.273 nan 8.190 nan 0.000 0.432 4 R N 0.386 120.844 120.500 -0.071 0.000 2.692 4 R HA 0.544 4.884 4.340 0.000 0.000 0.269 4 R C -2.149 174.058 176.300 -0.154 0.000 1.030 4 R CA -0.482 55.570 56.100 -0.080 0.000 0.882 4 R CB 1.371 31.629 30.300 -0.071 0.000 1.250 4 R HN 0.690 nan 8.270 nan 0.000 0.465 5 D N 0.545 120.852 120.400 -0.155 0.000 2.232 5 D HA 0.757 5.397 4.640 0.000 0.000 0.242 5 D C -0.402 175.471 176.300 -0.712 0.000 1.093 5 D CA 0.130 53.934 54.000 -0.328 0.000 0.845 5 D CB 1.688 42.511 40.800 0.039 0.000 1.124 5 D HN 0.792 nan 8.370 nan 0.000 0.467 6 A N 1.710 123.718 122.820 -1.353 0.000 2.483 6 A HA 0.403 4.724 4.320 0.000 0.000 0.294 6 A C -1.696 175.214 177.584 -1.123 0.000 1.077 6 A CA -0.872 50.327 52.037 -1.397 0.000 0.633 6 A CB 0.242 18.974 19.000 -0.448 0.000 1.318 6 A HN 0.378 nan 8.150 nan 0.000 0.455 7 Y N 0.504 120.509 120.300 -0.491 0.000 2.465 7 Y HA 0.381 4.932 4.550 0.000 0.000 0.331 7 Y C 0.955 176.757 175.900 -0.163 0.000 1.102 7 Y CA 0.693 58.706 58.100 -0.146 0.000 1.358 7 Y CB 0.724 39.238 38.460 0.089 0.000 1.213 7 Y HN 0.612 nan 8.280 nan 0.000 0.525 8 I N 3.446 124.018 120.570 0.004 0.000 2.634 8 I HA 0.426 4.596 4.170 0.000 0.000 0.284 8 I C -0.152 176.074 176.117 0.181 0.000 1.124 8 I CA 0.094 61.396 61.300 0.004 0.000 1.417 8 I CB 0.344 38.275 38.000 -0.115 0.000 1.396 8 I HN 0.724 nan 8.210 nan 0.000 0.571 9 A N 5.507 128.415 122.820 0.146 0.000 2.485 9 A HA 0.597 4.917 4.320 0.000 0.000 0.292 9 A C -1.168 176.511 177.584 0.159 0.000 1.147 9 A CA -0.713 51.397 52.037 0.121 0.000 0.750 9 A CB 1.236 20.210 19.000 -0.042 0.000 1.331 9 A HN 0.773 nan 8.150 nan 0.000 0.419 10 D N -0.711 119.681 120.400 -0.013 0.000 2.539 10 D HA 0.295 4.935 4.640 0.000 0.000 0.280 10 D C 1.177 177.425 176.300 -0.086 0.000 1.208 10 D CA 0.355 54.343 54.000 -0.019 0.000 1.088 10 D CB 0.019 40.742 40.800 -0.129 0.000 1.149 10 D HN 0.477 nan 8.370 nan 0.000 0.596 11 S N -2.053 113.557 115.700 -0.150 0.000 2.603 11 S HA -0.108 4.362 4.470 0.000 0.000 0.229 11 S C 0.811 175.188 174.600 -0.372 0.000 0.972 11 S CA 0.267 58.319 58.200 -0.248 0.000 0.935 11 S CB -0.669 62.354 63.200 -0.294 0.000 0.769 11 S HN 0.497 nan 8.310 nan 0.000 0.536 12 H N 1.537 120.498 119.070 -0.181 0.000 2.594 12 H HA 0.330 4.886 4.556 0.000 0.000 0.279 12 H C 0.635 175.530 175.328 -0.722 0.000 1.042 12 H CA 0.001 55.824 56.048 -0.374 0.000 1.177 12 H CB -0.266 29.330 29.762 -0.276 0.000 1.524 12 H HN 0.572 nan 8.280 nan 0.000 0.537 13 N N 0.605 119.098 118.700 -0.345 0.000 2.780 13 N HA -0.169 4.571 4.740 0.000 0.000 0.248 13 N C -1.064 174.263 175.510 -0.305 0.000 1.102 13 N CA 0.124 52.987 53.050 -0.312 0.000 0.697 13 N CB -1.165 37.132 38.487 -0.317 0.000 1.028 13 N HN 0.147 nan 8.380 nan 0.000 0.554 14 c N 0.804 119.253 118.600 -0.252 0.000 2.382 14 c HA 0.624 5.194 4.570 0.000 0.000 0.327 14 c C 1.243 175.192 174.090 -0.235 0.000 1.250 14 c CA -1.029 55.153 56.329 -0.245 0.000 1.707 14 c CB 0.909 43.281 42.510 -0.230 0.000 2.272 14 c HN 0.252 nan 8.230 nan 0.000 0.506 15 V N 1.067 120.865 119.914 -0.194 0.000 3.319 15 V HA 0.353 4.473 4.120 0.000 0.000 0.303 15 V C -0.959 175.093 176.094 -0.071 0.000 1.094 15 V CA -0.193 62.073 62.300 -0.057 0.000 1.106 15 V CB 0.241 32.049 31.823 -0.025 0.000 1.099 15 V HN 0.735 nan 8.190 nan 0.000 0.476 16 Y N 0.899 121.237 120.300 0.064 0.000 2.385 16 Y HA 0.448 4.998 4.550 0.001 0.000 0.341 16 Y C 0.833 176.808 175.900 0.126 0.000 0.965 16 Y CA -0.350 57.811 58.100 0.102 0.000 1.180 16 Y CB 0.514 39.049 38.460 0.126 0.000 1.139 16 Y HN 0.740 nan 8.280 nan 0.000 0.502 17 E N 2.731 123.033 120.200 0.170 0.000 2.408 17 E HA 0.341 4.691 4.350 0.000 0.000 0.259 17 E C -0.598 176.044 176.600 0.072 0.000 1.110 17 E CA -0.087 56.368 56.400 0.092 0.000 0.929 17 E CB 0.642 30.357 29.700 0.025 0.000 0.971 17 E HN 0.697 nan 8.360 nan 0.000 0.438 18 c N -1.655 116.919 118.600 -0.043 0.000 3.086 18 c HA 0.783 5.354 4.570 0.000 0.000 0.311 18 c C 0.548 174.548 174.090 -0.150 0.000 1.260 18 c CA -0.504 55.755 56.329 -0.116 0.000 1.426 18 c CB 0.765 43.255 42.510 -0.033 0.000 1.826 18 c HN 0.766 nan 8.230 nan 0.000 0.474 19 A N 0.996 123.774 122.820 -0.071 0.000 2.287 19 A HA 0.528 4.848 4.320 0.000 0.000 0.214 19 A C 0.667 178.436 177.584 0.308 0.000 1.228 19 A CA 0.007 52.137 52.037 0.155 0.000 0.939 19 A CB 0.225 19.276 19.000 0.084 0.000 0.992 19 A HN 0.864 nan 8.150 nan 0.000 0.502 20 R N -0.354 120.252 120.500 0.177 0.000 2.673 20 R HA 0.359 4.699 4.340 0.000 0.000 0.281 20 R C -0.296 176.129 176.300 0.209 0.000 0.991 20 R CA -0.856 55.400 56.100 0.259 0.000 0.896 20 R CB 0.976 31.393 30.300 0.196 0.000 1.201 20 R HN 0.082 nan 8.270 nan 0.000 0.457 21 N N 1.556 120.413 118.700 0.261 0.000 2.166 21 N HA -0.155 4.585 4.740 0.000 0.000 0.186 21 N C 0.798 176.404 175.510 0.160 0.000 1.019 21 N CA 1.540 54.713 53.050 0.205 0.000 0.856 21 N CB 0.278 38.915 38.487 0.251 0.000 0.993 21 N HN 0.535 nan 8.380 nan 0.000 0.426 22 E N 0.176 120.471 120.200 0.159 0.000 2.085 22 E HA -0.190 4.160 4.350 0.000 0.000 0.194 22 E C 1.744 178.412 176.600 0.114 0.000 0.994 22 E CA 0.794 57.266 56.400 0.119 0.000 0.801 22 E CB -0.475 29.294 29.700 0.113 0.000 0.743 22 E HN 0.466 nan 8.360 nan 0.000 0.453 23 Y N 0.479 120.794 120.300 0.025 0.000 2.165 23 Y HA -0.321 4.229 4.550 0.000 0.000 0.286 23 Y C 2.058 177.939 175.900 -0.032 0.000 1.155 23 Y CA 1.486 59.586 58.100 0.000 0.000 1.164 23 Y CB -0.498 37.966 38.460 0.008 0.000 0.978 23 Y HN 0.089 nan 8.280 nan 0.000 0.513 24 c N 0.100 118.677 118.600 -0.040 0.000 2.457 24 c HA -0.108 4.462 4.570 0.000 0.000 0.278 24 c C 2.564 176.561 174.090 -0.156 0.000 1.309 24 c CA 1.329 57.559 56.329 -0.166 0.000 1.735 24 c CB -1.643 40.836 42.510 -0.053 0.000 1.992 24 c HN 0.693 nan 8.230 nan 0.000 0.493 25 N N 1.180 119.847 118.700 -0.055 0.000 2.120 25 N HA -0.160 4.580 4.740 0.000 0.000 0.188 25 N C 1.299 176.754 175.510 -0.092 0.000 1.024 25 N CA 1.887 54.913 53.050 -0.040 0.000 0.852 25 N CB -0.280 38.219 38.487 0.020 0.000 1.003 25 N HN 0.548 nan 8.380 nan 0.000 0.424 26 D N -0.614 119.719 120.400 -0.112 0.000 2.084 26 D HA -0.148 4.492 4.640 0.000 0.000 0.194 26 D C 1.932 178.107 176.300 -0.207 0.000 0.990 26 D CA 0.792 54.713 54.000 -0.131 0.000 0.826 26 D CB -0.279 40.455 40.800 -0.110 0.000 0.971 26 D HN 0.238 nan 8.370 nan 0.000 0.453 27 L N 0.159 121.175 121.223 -0.344 0.000 2.012 27 L HA -0.143 4.197 4.340 0.000 0.000 0.210 27 L C 2.249 178.926 176.870 -0.322 0.000 1.073 27 L CA 1.722 56.307 54.840 -0.425 0.000 0.748 27 L CB -0.775 40.871 42.059 -0.689 0.000 0.891 27 L HN 0.276 nan 8.230 nan 0.000 0.431 28 c N -0.715 117.722 118.600 -0.273 0.000 2.462 28 c HA -0.144 4.427 4.570 0.000 0.000 0.278 28 c C 2.860 176.856 174.090 -0.157 0.000 1.253 28 c CA 1.386 57.586 56.329 -0.214 0.000 1.713 28 c CB -1.439 40.960 42.510 -0.184 0.000 2.049 28 c HN 0.771 nan 8.230 nan 0.000 0.477 29 T N 1.222 115.701 114.554 -0.125 0.000 2.867 29 T HA -0.189 4.161 4.350 0.000 0.000 0.268 29 T C 1.587 176.233 174.700 -0.089 0.000 1.057 29 T CA 1.623 63.669 62.100 -0.089 0.000 1.136 29 T CB -0.500 68.331 68.868 -0.062 0.000 0.874 29 T HN 0.797 nan 8.240 nan 0.000 0.466 30 K N 1.080 121.416 120.400 -0.107 0.000 2.365 30 K HA 0.050 4.370 4.320 0.000 0.000 0.199 30 K C 1.578 178.121 176.600 -0.095 0.000 1.045 30 K CA 0.909 57.140 56.287 -0.093 0.000 0.962 30 K CB -0.178 32.262 32.500 -0.100 0.000 0.759 30 K HN 0.226 nan 8.250 nan 0.000 0.469 31 N N 0.445 119.075 118.700 -0.118 0.000 2.268 31 N HA 0.054 4.794 4.740 0.000 0.000 0.204 31 N C 0.413 175.868 175.510 -0.092 0.000 1.124 31 N CA 0.807 53.792 53.050 -0.110 0.000 0.838 31 N CB 1.291 39.692 38.487 -0.143 0.000 0.994 31 N HN 0.589 nan 8.380 nan 0.000 0.489 32 G N 0.119 108.870 108.800 -0.081 0.000 2.195 32 G HA2 -0.245 3.715 3.960 0.000 0.000 0.224 32 G HA3 -0.245 3.715 3.960 0.000 0.000 0.224 32 G C 0.347 175.206 174.900 -0.068 0.000 0.990 32 G CA 0.100 45.160 45.100 -0.066 0.000 0.639 32 G HN 0.557 nan 8.290 nan 0.000 0.514 33 A N -0.036 122.733 122.820 -0.085 0.000 2.327 33 A HA 0.706 5.026 4.320 0.000 0.000 0.255 33 A C 1.476 179.026 177.584 -0.057 0.000 1.099 33 A CA 0.824 52.812 52.037 -0.083 0.000 0.801 33 A CB 0.416 19.346 19.000 -0.115 0.000 1.062 33 A HN 0.088 nan 8.150 nan 0.000 0.496 34 K N -0.216 120.160 120.400 -0.040 0.000 2.186 34 K HA 0.067 4.387 4.320 0.000 0.000 0.202 34 K C 0.590 177.187 176.600 -0.005 0.000 1.052 34 K CA 1.419 57.696 56.287 -0.017 0.000 0.965 34 K CB -0.259 32.240 32.500 -0.001 0.000 0.746 34 K HN 0.929 nan 8.250 nan 0.000 0.457 35 S N -2.057 113.641 115.700 -0.003 0.000 2.655 35 S HA 0.689 5.159 4.470 0.000 0.000 0.266 35 S C -0.482 174.127 174.600 0.015 0.000 1.149 35 S CA -0.449 57.765 58.200 0.023 0.000 0.818 35 S CB 1.750 64.993 63.200 0.072 0.000 1.130 35 S HN 0.219 nan 8.310 nan 0.000 0.476 36 G N -0.229 108.602 108.800 0.053 0.000 2.576 36 G HA2 0.714 4.674 3.960 0.000 0.000 0.290 36 G HA3 0.714 4.674 3.960 0.000 0.000 0.290 36 G C -1.835 173.144 174.900 0.132 0.000 1.442 36 G CA -0.295 44.807 45.100 0.004 0.000 0.792 36 G HN 1.803 nan 8.290 nan 0.000 0.491 37 Y N -2.367 117.965 120.300 0.054 0.000 2.670 37 Y HA 0.721 5.271 4.550 -0.000 0.000 0.334 37 Y C -0.467 175.419 175.900 -0.024 0.000 1.185 37 Y CA -1.889 56.231 58.100 0.033 0.000 1.053 37 Y CB 0.868 39.361 38.460 0.056 0.000 1.298 37 Y HN 0.770 nan 8.280 nan 0.000 0.459 38 c N 2.599 121.247 118.600 0.082 0.000 2.415 38 c HA 0.432 5.002 4.570 0.000 0.000 0.369 38 c C -0.467 173.479 174.090 -0.239 0.000 1.279 38 c CA -0.012 56.142 56.329 -0.291 0.000 1.886 38 c CB -0.351 41.691 42.510 -0.780 0.000 2.468 38 c HN 0.800 nan 8.230 nan 0.000 0.553 39 Q N 4.863 124.533 119.800 -0.216 0.000 2.340 39 Q HA 0.198 4.538 4.340 0.000 0.000 0.259 39 Q C 0.232 176.181 176.000 -0.085 0.000 0.964 39 Q CA -0.250 55.532 55.803 -0.034 0.000 0.900 39 Q CB 1.123 29.828 28.738 -0.054 0.000 1.228 39 Q HN 0.872 nan 8.270 nan 0.000 0.449 40 W N 2.218 123.588 121.300 0.116 0.000 3.197 40 W HA 0.194 4.854 4.660 -0.000 0.000 0.274 40 W C 0.203 176.777 176.519 0.092 0.000 1.297 40 W CA 0.216 57.620 57.345 0.099 0.000 1.662 40 W CB 1.039 30.541 29.460 0.069 0.000 1.106 40 W HN 0.304 nan 8.180 nan 0.000 0.663 41 V N -0.417 119.656 119.914 0.265 0.000 2.969 41 V HA 0.836 4.956 4.120 0.000 0.000 0.304 41 V C -0.286 175.895 176.094 0.145 0.000 1.192 41 V CA -0.074 62.334 62.300 0.180 0.000 0.962 41 V CB 1.504 33.410 31.823 0.139 0.000 1.045 41 V HN 0.051 nan 8.190 nan 0.000 0.428 42 G N 4.027 112.919 108.800 0.152 0.000 2.340 42 G HA2 0.227 4.187 3.960 0.000 0.000 0.299 42 G HA3 0.227 4.187 3.960 0.000 0.000 0.299 42 G C -0.119 174.872 174.900 0.151 0.000 1.291 42 G CA 0.063 45.257 45.100 0.158 0.000 0.841 42 G HN 0.922 nan 8.290 nan 0.000 0.500 43 K N -1.310 119.172 120.400 0.137 0.000 2.113 43 K HA -0.091 4.229 4.320 0.000 0.000 0.208 43 K C 0.785 177.177 176.600 -0.346 0.000 1.047 43 K CA 1.872 58.077 56.287 -0.137 0.000 0.928 43 K CB -0.211 32.151 32.500 -0.231 0.000 0.716 43 K HN 0.438 nan 8.250 nan 0.000 0.446 44 Y N -0.342 119.981 120.300 0.038 0.000 2.660 44 Y HA 0.284 4.834 4.550 -0.000 0.000 0.254 44 Y C 0.735 176.586 175.900 -0.081 0.000 1.176 44 Y CA 0.061 58.060 58.100 -0.169 0.000 1.195 44 Y CB 1.036 39.176 38.460 -0.533 0.000 1.190 44 Y HN 0.317 nan 8.280 nan 0.000 0.535 45 G N 1.198 110.106 108.800 0.178 0.000 2.584 45 G HA2 -0.336 3.624 3.960 0.000 0.000 0.229 45 G HA3 -0.336 3.624 3.960 0.000 0.000 0.229 45 G C -0.398 174.656 174.900 0.257 0.000 1.320 45 G CA -0.440 44.766 45.100 0.176 0.000 0.891 45 G HN 0.457 nan 8.290 nan 0.000 0.573 46 N N 1.007 119.815 118.700 0.181 0.000 2.454 46 N HA 0.516 5.256 4.740 0.000 0.000 0.260 46 N C 0.372 176.008 175.510 0.209 0.000 1.218 46 N CA 1.786 54.922 53.050 0.143 0.000 0.904 46 N CB 0.473 39.004 38.487 0.073 0.000 1.065 46 N HN 1.814 nan 8.380 nan 0.000 0.462 47 G N 1.297 110.231 108.800 0.223 0.000 2.355 47 G HA2 0.156 4.116 3.960 0.000 0.000 0.296 47 G HA3 0.156 4.116 3.960 0.000 0.000 0.296 47 G C -1.261 173.737 174.900 0.165 0.000 1.507 47 G CA -0.887 44.399 45.100 0.310 0.000 0.823 47 G HN 0.731 nan 8.290 nan 0.000 0.569 48 c N 1.355 120.049 118.600 0.157 0.000 2.632 48 c HA 0.530 5.100 4.570 0.000 0.000 0.415 48 c C 0.249 174.283 174.090 -0.092 0.000 1.332 48 c CA -0.262 56.062 56.329 -0.008 0.000 1.874 48 c CB -0.162 42.332 42.510 -0.027 0.000 2.596 48 c HN 0.515 nan 8.230 nan 0.000 0.590 49 W N 3.731 124.712 121.300 -0.531 0.000 2.475 49 W HA 0.554 5.214 4.660 -0.000 0.000 0.317 49 W C -1.122 175.072 176.519 -0.541 0.000 1.046 49 W CA -0.625 56.326 57.345 -0.657 0.000 1.215 49 W CB 1.568 30.429 29.460 -0.999 0.000 1.335 49 W HN 0.578 nan 8.180 nan 0.000 0.471 50 c N 6.510 124.714 118.600 -0.659 0.000 2.411 50 c HA 0.524 5.094 4.570 0.000 0.000 0.330 50 c C 0.323 174.163 174.090 -0.417 0.000 1.224 50 c CA -0.732 55.345 56.329 -0.420 0.000 1.770 50 c CB 0.903 43.214 42.510 -0.333 0.000 2.297 50 c HN 0.323 nan 8.230 nan 0.000 0.507 51 I N 2.467 122.945 120.570 -0.153 0.000 2.321 51 I HA 0.229 4.399 4.170 0.000 0.000 0.291 51 I C 0.801 176.875 176.117 -0.071 0.000 0.998 51 I CA 0.127 61.399 61.300 -0.047 0.000 1.227 51 I CB 0.257 38.305 38.000 0.081 0.000 1.368 51 I HN 0.868 nan 8.210 nan 0.000 0.466 52 E N 2.939 123.094 120.200 -0.075 0.000 2.271 52 E HA -0.234 4.116 4.350 0.000 0.000 0.223 52 E C -0.593 175.955 176.600 -0.087 0.000 1.223 52 E CA 0.097 56.459 56.400 -0.063 0.000 0.704 52 E CB -0.835 28.848 29.700 -0.029 0.000 1.194 52 E HN 0.354 nan 8.360 nan 0.000 0.375 53 L N 0.902 122.048 121.223 -0.128 0.000 2.360 53 L HA 0.290 4.630 4.340 0.000 0.000 0.276 53 L C -2.243 174.570 176.870 -0.096 0.000 1.121 53 L CA -1.377 53.386 54.840 -0.128 0.000 0.845 53 L CB 0.587 42.541 42.059 -0.175 0.000 1.143 53 L HN -0.183 nan 8.230 nan 0.000 0.452 54 P HA 0.060 nan 4.420 nan 0.000 0.269 54 P C -0.475 176.790 177.300 -0.058 0.000 1.209 54 P CA -0.051 63.014 63.100 -0.059 0.000 0.776 54 P CB 0.441 32.110 31.700 -0.051 0.000 0.876 55 D N 1.261 121.634 120.400 -0.046 0.000 2.371 55 D HA -0.128 4.512 4.640 0.000 0.000 0.234 55 D C 0.642 176.920 176.300 -0.037 0.000 1.049 55 D CA 0.556 54.531 54.000 -0.041 0.000 0.907 55 D CB -0.914 39.867 40.800 -0.032 0.000 0.891 55 D HN 0.298 nan 8.370 nan 0.000 0.531 56 N N 0.378 119.056 118.700 -0.038 0.000 2.336 56 N HA -0.036 4.704 4.740 0.000 0.000 0.189 56 N C -0.138 175.350 175.510 -0.038 0.000 1.113 56 N CA -0.113 52.917 53.050 -0.034 0.000 0.858 56 N CB 0.372 38.840 38.487 -0.031 0.000 0.970 56 N HN 0.035 nan 8.380 nan 0.000 0.471 57 V N 2.042 121.928 119.914 -0.046 0.000 2.483 57 V HA 0.421 4.541 4.120 0.000 0.000 0.295 57 V C -2.251 173.815 176.094 -0.047 0.000 1.035 57 V CA -1.753 60.517 62.300 -0.049 0.000 0.896 57 V CB 1.674 33.457 31.823 -0.067 0.000 0.986 57 V HN 0.004 nan 8.190 nan 0.000 0.447 58 P HA 0.419 nan 4.420 nan 0.000 0.272 58 P C -0.651 176.627 177.300 -0.037 0.000 1.223 58 P CA -0.102 62.978 63.100 -0.033 0.000 0.784 58 P CB 0.547 32.230 31.700 -0.027 0.000 0.923 59 I N -2.132 118.410 120.570 -0.046 0.000 3.002 59 I HA 0.720 4.890 4.170 0.000 0.000 0.310 59 I C -0.182 175.898 176.117 -0.062 0.000 1.087 59 I CA -1.903 59.367 61.300 -0.050 0.000 1.017 59 I CB 2.160 40.119 38.000 -0.069 0.000 1.226 59 I HN -0.035 nan 8.210 nan 0.000 0.443 60 R N 3.108 123.562 120.500 -0.076 0.000 2.370 60 R HA 0.502 4.842 4.340 0.000 0.000 0.309 60 R C -0.815 175.372 176.300 -0.188 0.000 1.059 60 R CA -0.142 55.819 56.100 -0.231 0.000 0.981 60 R CB 0.295 30.330 30.300 -0.442 0.000 0.972 60 R HN 0.660 nan 8.270 nan 0.000 0.437 61 V N 2.251 122.057 119.914 -0.181 0.000 3.103 61 V HA 0.767 4.887 4.120 0.000 0.000 0.318 61 V C -2.343 173.716 176.094 -0.058 0.000 1.114 61 V CA -2.990 59.279 62.300 -0.052 0.000 1.020 61 V CB 1.688 33.505 31.823 -0.010 0.000 1.085 61 V HN 0.687 nan 8.190 nan 0.000 0.446 62 P HA 0.505 nan 4.420 nan 0.000 0.265 62 P C 0.392 177.722 177.300 0.050 0.000 1.187 62 P CA 1.825 64.996 63.100 0.119 0.000 0.766 62 P CB 0.340 32.115 31.700 0.125 0.000 0.820 63 G N 1.120 109.953 108.800 0.055 0.000 2.298 63 G HA2 0.100 4.060 3.960 0.000 0.000 0.309 63 G HA3 0.100 4.060 3.960 0.000 0.000 0.309 63 G C -1.459 173.458 174.900 0.027 0.000 1.279 63 G CA -0.547 44.581 45.100 0.046 0.000 1.042 63 G HN 0.719 nan 8.290 nan 0.000 0.480 64 K N -1.738 118.699 120.400 0.062 0.000 2.238 64 K HA 0.707 5.027 4.320 0.000 0.000 0.239 64 K C -0.041 176.563 176.600 0.008 0.000 0.987 64 K CA -0.459 55.852 56.287 0.039 0.000 0.857 64 K CB 1.923 34.464 32.500 0.068 0.000 1.154 64 K HN 1.228 nan 8.250 nan 0.000 0.439 65 c N 3.888 122.441 118.600 -0.078 0.000 2.464 65 c HA 0.389 4.959 4.570 0.000 0.000 0.370 65 c C 0.066 174.095 174.090 -0.102 0.000 1.267 65 c CA -0.108 56.111 56.329 -0.184 0.000 1.781 65 c CB -1.625 40.786 42.510 -0.165 0.000 2.431 65 c HN 0.958 nan 8.230 nan 0.000 0.556 66 H N 0.000 119.059 119.070 -0.018 0.000 2.539 66 H HA 0.000 4.556 4.556 0.000 0.000 0.296 66 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 66 H CB 0.000 29.773 29.762 0.018 0.000 1.292 66 H HN 0.000 nan 8.280 nan 0.000 0.496