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 1nr2_1_A DATA FIRST_RESID 8 DATA SEQUENCE REccLEYFKG AIPLRKLKTW YQTSEDcSRD AIVFVTVQGR AIcSDPNNKR DATA SEQUENCE VKNAVKYLQS LE 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 0.000 176.316 176.300 0.027 0.000 0.893 8 R CA 0.000 56.108 56.100 0.013 0.000 0.921 8 R CB 0.000 30.302 30.300 0.003 0.000 0.687 9 E N 0.424 120.642 120.200 0.030 0.000 1.820 9 E HA -0.233 4.118 4.350 0.000 0.000 0.296 9 E C -1.445 175.200 176.600 0.073 0.000 1.702 9 E CA 0.710 57.142 56.400 0.053 0.000 1.076 9 E CB -1.381 28.356 29.700 0.061 0.000 0.745 9 E HN 0.480 nan 8.360 nan 0.000 0.333 10 c N 3.768 122.403 118.600 0.059 0.000 2.667 10 c HA 0.681 5.251 4.570 0.000 0.000 0.323 10 c C 0.266 174.386 174.090 0.050 0.000 1.214 10 c CA -0.679 55.683 56.329 0.055 0.000 1.721 10 c CB 1.583 44.112 42.510 0.033 0.000 2.275 10 c HN 0.924 nan 8.230 nan 0.000 0.491 11 c N 1.727 120.354 118.600 0.045 0.000 2.341 11 c HA 0.448 5.018 4.570 0.000 0.000 0.338 11 c C 1.385 175.442 174.090 -0.055 0.000 1.257 11 c CA -0.329 56.010 56.329 0.016 0.000 1.883 11 c CB -0.182 42.367 42.510 0.065 0.000 2.334 11 c HN 0.874 nan 8.230 nan 0.000 0.524 12 L N 1.234 122.408 121.223 -0.081 0.000 2.425 12 L HA 0.281 4.621 4.340 0.000 0.000 0.215 12 L C 0.850 177.596 176.870 -0.206 0.000 1.065 12 L CA 0.903 55.678 54.840 -0.109 0.000 0.842 12 L CB -0.005 42.020 42.059 -0.057 0.000 1.033 12 L HN 0.691 nan 8.230 nan 0.000 0.474 13 E N -1.402 118.670 120.200 -0.213 0.000 2.356 13 E HA 0.390 4.741 4.350 0.000 0.000 0.275 13 E C -1.697 174.787 176.600 -0.192 0.000 0.904 13 E CA -0.636 55.608 56.400 -0.260 0.000 0.757 13 E CB 2.440 32.087 29.700 -0.088 0.000 1.232 13 E HN -0.078 nan 8.360 nan 0.000 0.442 14 Y N 0.275 120.622 120.300 0.080 0.000 2.432 14 Y HA 0.357 4.907 4.550 0.000 0.000 0.322 14 Y C -0.092 175.906 175.900 0.162 0.000 1.246 14 Y CA -1.000 57.169 58.100 0.115 0.000 1.268 14 Y CB 0.995 39.506 38.460 0.086 0.000 1.276 14 Y HN 0.463 nan 8.280 nan 0.000 0.499 15 F N 2.460 122.539 119.950 0.214 0.000 2.404 15 F HA 0.243 4.770 4.527 0.000 0.000 0.359 15 F C 0.454 176.311 175.800 0.095 0.000 1.134 15 F CA -0.584 57.487 58.000 0.118 0.000 1.160 15 F CB 0.413 39.467 39.000 0.090 0.000 1.186 15 F HN 0.472 nan 8.300 nan 0.000 0.526 16 K N 4.080 124.265 120.400 -0.359 0.000 2.476 16 K HA 0.213 4.533 4.320 0.000 0.000 0.196 16 K C 1.097 177.392 176.600 -0.508 0.000 1.025 16 K CA -0.042 56.067 56.287 -0.297 0.000 1.138 16 K CB 0.250 32.651 32.500 -0.166 0.000 0.860 16 K HN 0.673 nan 8.250 nan 0.000 0.515 17 G N 1.160 109.256 108.800 -1.174 0.000 2.553 17 G HA2 0.440 4.400 3.960 0.000 0.000 0.278 17 G HA3 0.440 4.400 3.960 0.000 0.000 0.278 17 G C -0.628 174.146 174.900 -0.211 0.000 1.349 17 G CA -0.615 43.993 45.100 -0.819 0.000 1.037 17 G HN 0.260 nan 8.290 nan 0.000 0.508 18 A N -1.067 121.751 122.820 -0.003 0.000 2.316 18 A HA 0.657 4.978 4.320 0.000 0.000 0.284 18 A C -0.177 177.450 177.584 0.072 0.000 1.115 18 A CA -0.480 51.569 52.037 0.020 0.000 0.812 18 A CB 0.364 19.362 19.000 -0.003 0.000 1.064 18 A HN 0.540 nan 8.150 nan 0.000 0.489 19 I N 2.297 122.853 120.570 -0.023 0.000 2.377 19 I HA 0.384 4.554 4.170 0.000 0.000 0.293 19 I C -2.145 173.898 176.117 -0.122 0.000 0.987 19 I CA -1.811 59.434 61.300 -0.093 0.000 1.185 19 I CB 1.797 39.668 38.000 -0.216 0.000 1.341 19 I HN 0.410 nan 8.210 nan 0.000 0.455 20 P HA 0.367 nan 4.420 nan 0.000 0.273 20 P C 0.546 177.760 177.300 -0.144 0.000 1.531 20 P CA -0.473 62.560 63.100 -0.111 0.000 1.027 20 P CB 0.881 32.541 31.700 -0.068 0.000 1.387 21 L N 1.273 122.369 121.223 -0.211 0.000 2.261 21 L HA -0.130 4.210 4.340 0.000 0.000 0.216 21 L C 2.130 178.916 176.870 -0.140 0.000 1.114 21 L CA 1.226 55.899 54.840 -0.279 0.000 0.777 21 L CB -0.227 41.480 42.059 -0.586 0.000 0.910 21 L HN 0.271 nan 8.230 nan 0.000 0.440 22 R N -0.539 119.901 120.500 -0.100 0.000 2.317 22 R HA 0.010 4.350 4.340 0.000 0.000 0.208 22 R C 1.815 178.129 176.300 0.023 0.000 0.914 22 R CA 0.274 56.377 56.100 0.005 0.000 1.060 22 R CB 0.217 30.512 30.300 -0.008 0.000 1.015 22 R HN 0.033 nan 8.270 nan 0.000 0.498 23 K N -0.261 120.137 120.400 -0.003 0.000 2.308 23 K HA 0.160 4.480 4.320 0.000 0.000 0.197 23 K C 0.310 176.929 176.600 0.032 0.000 1.049 23 K CA 0.276 56.566 56.287 0.006 0.000 0.991 23 K CB 0.303 32.791 32.500 -0.021 0.000 0.836 23 K HN 0.179 nan 8.250 nan 0.000 0.500 24 L N 1.039 122.289 121.223 0.045 0.000 2.453 24 L HA 0.078 4.418 4.340 0.000 0.000 0.261 24 L C 1.373 178.328 176.870 0.142 0.000 1.179 24 L CA -0.040 54.859 54.840 0.099 0.000 0.813 24 L CB 0.415 42.540 42.059 0.110 0.000 1.110 24 L HN -0.073 nan 8.230 nan 0.000 0.466 25 K N -0.237 120.262 120.400 0.164 0.000 2.474 25 K HA 0.170 4.491 4.320 0.000 0.000 0.202 25 K C -0.021 176.693 176.600 0.190 0.000 1.248 25 K CA 0.640 57.017 56.287 0.150 0.000 0.946 25 K CB 0.772 33.337 32.500 0.109 0.000 1.102 25 K HN 0.863 nan 8.250 nan 0.000 0.541 26 T N -2.209 112.495 114.554 0.249 0.000 2.665 26 T HA 0.517 4.867 4.350 0.000 0.000 0.303 26 T C -1.670 173.269 174.700 0.398 0.000 1.334 26 T CA -0.823 61.451 62.100 0.289 0.000 1.011 26 T CB 1.087 70.058 68.868 0.172 0.000 1.573 26 T HN 0.308 nan 8.240 nan 0.000 0.492 27 W N 0.008 121.346 121.300 0.063 0.000 3.074 27 W HA 0.730 5.390 4.660 -0.000 0.000 0.332 27 W C -2.612 173.896 176.519 -0.017 0.000 1.253 27 W CA -1.680 55.580 57.345 -0.142 0.000 1.180 27 W CB 0.350 29.597 29.460 -0.354 0.000 1.445 27 W HN 1.068 nan 8.180 nan 0.000 0.573 28 Y N -1.051 119.109 120.300 -0.233 0.000 2.677 28 Y HA 0.555 5.105 4.550 0.000 0.000 0.334 28 Y C -1.443 174.394 175.900 -0.104 0.000 1.196 28 Y CA -1.552 56.300 58.100 -0.413 0.000 1.059 28 Y CB 0.806 39.101 38.460 -0.276 0.000 1.315 28 Y HN 0.480 nan 8.280 nan 0.000 0.455 29 Q N 1.916 121.773 119.800 0.094 0.000 2.271 29 Q HA 0.457 4.797 4.340 0.000 0.000 0.258 29 Q C -0.230 175.893 176.000 0.206 0.000 0.936 29 Q CA -0.874 55.005 55.803 0.126 0.000 0.909 29 Q CB 1.975 30.784 28.738 0.118 0.000 1.253 29 Q HN 0.841 nan 8.270 nan 0.000 0.440 30 T N -0.400 114.259 114.554 0.175 0.000 2.724 30 T HA 0.077 4.428 4.350 0.000 0.000 0.324 30 T C 0.521 175.292 174.700 0.118 0.000 1.071 30 T CA -0.738 61.477 62.100 0.191 0.000 1.061 30 T CB 0.487 69.440 68.868 0.143 0.000 0.990 30 T HN 0.451 nan 8.240 nan 0.000 0.543 31 S N 0.699 116.451 115.700 0.088 0.000 2.569 31 S HA 0.035 4.505 4.470 0.000 0.000 0.274 31 S C 1.476 176.104 174.600 0.047 0.000 1.353 31 S CA -0.123 58.107 58.200 0.049 0.000 1.023 31 S CB 0.434 63.652 63.200 0.030 0.000 0.876 31 S HN 0.946 nan 8.310 nan 0.000 0.540 32 E N 0.523 120.742 120.200 0.033 0.000 2.481 32 E HA -0.132 4.218 4.350 0.000 0.000 0.195 32 E C 0.293 176.910 176.600 0.028 0.000 1.047 32 E CA 0.543 56.962 56.400 0.033 0.000 0.867 32 E CB 0.012 29.727 29.700 0.025 0.000 0.858 32 E HN 0.545 nan 8.360 nan 0.000 0.513 33 D N 0.709 121.124 120.400 0.025 0.000 2.183 33 D HA -0.048 4.592 4.640 0.000 0.000 0.203 33 D C 0.293 176.607 176.300 0.024 0.000 0.969 33 D CA 0.382 54.394 54.000 0.020 0.000 0.842 33 D CB -0.132 40.677 40.800 0.016 0.000 0.957 33 D HN 0.232 nan 8.370 nan 0.000 0.484 34 c N 1.348 119.966 118.600 0.031 0.000 2.596 34 c HA 0.008 4.578 4.570 0.000 0.000 0.414 34 c C 2.370 176.479 174.090 0.030 0.000 1.396 34 c CA -0.272 56.076 56.329 0.032 0.000 1.698 34 c CB 0.248 42.785 42.510 0.045 0.000 2.572 34 c HN 0.244 nan 8.230 nan 0.000 0.604 35 S N 1.623 117.336 115.700 0.021 0.000 2.383 35 S HA -0.149 4.322 4.470 0.000 0.000 0.229 35 S C 0.991 175.607 174.600 0.028 0.000 1.030 35 S CA 1.251 59.462 58.200 0.019 0.000 1.002 35 S CB -0.064 63.141 63.200 0.009 0.000 0.829 35 S HN 0.849 nan 8.310 nan 0.000 0.467 36 R N 1.089 121.605 120.500 0.027 0.000 2.387 36 R HA 0.311 4.651 4.340 0.000 0.000 0.314 36 R C -1.376 174.983 176.300 0.098 0.000 0.958 36 R CA -0.670 55.459 56.100 0.048 0.000 0.846 36 R CB 0.825 31.112 30.300 -0.023 0.000 1.147 36 R HN 0.172 nan 8.270 nan 0.000 0.447 37 D N 2.630 123.115 120.400 0.142 0.000 2.304 37 D HA 0.423 5.063 4.640 0.000 0.000 0.247 37 D C -0.555 175.901 176.300 0.260 0.000 1.089 37 D CA 0.097 54.187 54.000 0.151 0.000 0.910 37 D CB 1.803 42.668 40.800 0.108 0.000 1.199 37 D HN 0.689 nan 8.370 nan 0.000 0.426 38 A N 1.752 124.697 122.820 0.207 0.000 2.604 38 A HA 0.521 4.841 4.320 0.000 0.000 0.295 38 A C -1.028 176.597 177.584 0.068 0.000 1.067 38 A CA -0.711 51.465 52.037 0.231 0.000 0.683 38 A CB 1.224 20.464 19.000 0.399 0.000 1.281 38 A HN 0.510 nan 8.150 nan 0.000 0.407 39 I N 1.575 122.130 120.570 -0.026 0.000 2.331 39 I HA 0.362 4.533 4.170 0.000 0.000 0.292 39 I C -0.657 175.318 176.117 -0.236 0.000 0.998 39 I CA -0.759 60.451 61.300 -0.151 0.000 1.267 39 I CB 1.714 39.531 38.000 -0.306 0.000 1.386 39 I HN 0.325 nan 8.210 nan 0.000 0.476 40 V N 7.579 127.261 119.914 -0.387 0.000 2.350 40 V HA 0.304 4.424 4.120 0.000 0.000 0.276 40 V C -0.185 175.633 176.094 -0.460 0.000 1.028 40 V CA -0.404 61.641 62.300 -0.425 0.000 0.860 40 V CB 0.687 32.105 31.823 -0.676 0.000 0.990 40 V HN 0.351 nan 8.190 nan 0.000 0.453 41 F N 3.709 123.622 119.950 -0.061 0.000 2.379 41 F HA 0.586 5.114 4.527 0.001 0.000 0.332 41 F C 0.316 176.124 175.800 0.013 0.000 1.096 41 F CA -0.712 57.305 58.000 0.028 0.000 1.105 41 F CB 1.375 40.404 39.000 0.048 0.000 1.189 41 F HN 0.169 nan 8.300 nan 0.000 0.515 42 V N 1.199 121.267 119.914 0.257 0.000 2.417 42 V HA 0.381 4.501 4.120 0.000 0.000 0.291 42 V C 0.137 176.327 176.094 0.160 0.000 1.024 42 V CA -1.012 61.398 62.300 0.183 0.000 0.861 42 V CB 1.181 33.116 31.823 0.187 0.000 0.985 42 V HN 0.917 nan 8.190 nan 0.000 0.436 43 T N 0.993 115.609 114.554 0.103 0.000 2.754 43 T HA 0.256 4.606 4.350 0.000 0.000 0.286 43 T C 1.480 176.218 174.700 0.065 0.000 0.997 43 T CA 0.099 62.240 62.100 0.068 0.000 0.982 43 T CB 1.354 70.237 68.868 0.025 0.000 1.027 43 T HN 0.750 nan 8.240 nan 0.000 0.529 44 V N -0.448 119.497 119.914 0.050 0.000 2.568 44 V HA -0.162 3.959 4.120 0.000 0.000 0.253 44 V C 2.078 178.194 176.094 0.036 0.000 1.072 44 V CA 1.756 64.083 62.300 0.045 0.000 1.084 44 V CB -1.704 30.140 31.823 0.036 0.000 0.676 44 V HN 0.975 nan 8.190 nan 0.000 0.469 45 Q N 0.874 120.691 119.800 0.028 0.000 2.201 45 Q HA 0.438 4.779 4.340 0.000 0.000 0.217 45 Q C 1.374 177.390 176.000 0.026 0.000 0.860 45 Q CA 0.465 56.281 55.803 0.022 0.000 0.984 45 Q CB 0.384 29.128 28.738 0.012 0.000 1.095 45 Q HN 0.799 nan 8.270 nan 0.000 0.477 46 G N 1.404 110.228 108.800 0.039 0.000 2.205 46 G HA2 -0.294 3.666 3.960 0.000 0.000 0.261 46 G HA3 -0.294 3.666 3.960 0.000 0.000 0.261 46 G C 0.176 175.106 174.900 0.050 0.000 0.980 46 G CA 0.039 45.167 45.100 0.047 0.000 0.632 46 G HN 0.357 nan 8.290 nan 0.000 0.533 47 R N 0.574 121.095 120.500 0.036 0.000 2.560 47 R HA 0.659 4.999 4.340 0.000 0.000 0.270 47 R C 0.295 176.621 176.300 0.042 0.000 1.074 47 R CA 0.445 56.560 56.100 0.025 0.000 1.140 47 R CB 1.114 31.410 30.300 -0.007 0.000 1.073 47 R HN 0.561 nan 8.270 nan 0.000 0.527 48 A N 2.851 125.694 122.820 0.038 0.000 2.380 48 A HA 0.608 4.928 4.320 0.000 0.000 0.315 48 A C -0.680 176.922 177.584 0.030 0.000 1.101 48 A CA -0.788 51.284 52.037 0.058 0.000 0.771 48 A CB 1.214 20.261 19.000 0.078 0.000 1.287 48 A HN 0.531 nan 8.150 nan 0.000 0.436 49 I N 0.844 121.464 120.570 0.083 0.000 2.382 49 I HA 0.242 4.412 4.170 0.000 0.000 0.286 49 I C -0.508 175.720 176.117 0.186 0.000 1.002 49 I CA -0.388 60.976 61.300 0.106 0.000 1.135 49 I CB 0.741 38.816 38.000 0.126 0.000 1.288 49 I HN 0.466 nan 8.210 nan 0.000 0.448 50 c N 4.911 123.620 118.600 0.182 0.000 2.624 50 c HA 0.326 4.896 4.570 0.000 0.000 0.397 50 c C 0.926 175.233 174.090 0.362 0.000 1.331 50 c CA 0.262 56.737 56.329 0.244 0.000 1.716 50 c CB -0.905 41.745 42.510 0.234 0.000 2.452 50 c HN 0.772 nan 8.230 nan 0.000 0.586 51 S N 2.384 118.244 115.700 0.266 0.000 2.594 51 S HA 0.198 4.668 4.470 0.000 0.000 0.296 51 S C -0.659 173.741 174.600 -0.334 0.000 1.124 51 S CA -0.563 57.702 58.200 0.108 0.000 1.011 51 S CB 1.121 64.502 63.200 0.301 0.000 1.016 51 S HN 0.822 nan 8.310 nan 0.000 0.485 52 D N 3.205 123.066 120.400 -0.897 0.000 2.581 52 D HA 0.026 4.666 4.640 0.000 0.000 0.238 52 D C -1.699 174.363 176.300 -0.397 0.000 1.145 52 D CA -0.957 52.416 54.000 -1.044 0.000 0.866 52 D CB 0.974 41.328 40.800 -0.744 0.000 1.151 52 D HN 0.133 nan 8.370 nan 0.000 0.500 53 P HA 0.017 nan 4.420 nan 0.000 0.242 53 P C 0.429 177.660 177.300 -0.115 0.000 1.197 53 P CA 0.398 63.410 63.100 -0.147 0.000 0.765 53 P CB 0.344 31.995 31.700 -0.082 0.000 0.936 54 N N -1.448 117.172 118.700 -0.134 0.000 2.254 54 N HA 0.010 4.750 4.740 0.000 0.000 0.190 54 N C 0.391 175.853 175.510 -0.081 0.000 1.107 54 N CA 0.140 53.139 53.050 -0.085 0.000 0.869 54 N CB -0.185 38.264 38.487 -0.063 0.000 0.983 54 N HN 0.170 nan 8.380 nan 0.000 0.487 55 N N 2.115 120.752 118.700 -0.105 0.000 2.497 55 N HA -0.018 4.722 4.740 0.000 0.000 0.271 55 N C 1.119 176.595 175.510 -0.058 0.000 1.142 55 N CA 0.091 53.094 53.050 -0.077 0.000 0.965 55 N CB 1.287 39.724 38.487 -0.083 0.000 1.077 55 N HN 0.170 nan 8.380 nan 0.000 0.462 56 K N 4.022 124.393 120.400 -0.048 0.000 2.057 56 K HA -0.083 4.237 4.320 0.000 0.000 0.207 56 K C 1.262 177.836 176.600 -0.044 0.000 1.049 56 K CA 0.978 57.239 56.287 -0.043 0.000 0.931 56 K CB 0.018 32.496 32.500 -0.037 0.000 0.714 56 K HN 0.412 nan 8.250 nan 0.000 0.440 57 R N 1.001 121.472 120.500 -0.049 0.000 2.235 57 R HA 0.027 4.367 4.340 0.000 0.000 0.213 57 R C 2.186 178.454 176.300 -0.054 0.000 1.059 57 R CA 0.694 56.758 56.100 -0.059 0.000 0.997 57 R CB -0.527 29.732 30.300 -0.068 0.000 0.884 57 R HN 0.161 nan 8.270 nan 0.000 0.462 58 V N 1.298 121.200 119.914 -0.020 0.000 2.346 58 V HA -0.161 3.960 4.120 0.000 0.000 0.244 58 V C 2.095 178.219 176.094 0.050 0.000 1.037 58 V CA 1.477 63.820 62.300 0.072 0.000 1.029 58 V CB -0.286 31.573 31.823 0.060 0.000 0.663 58 V HN 0.245 nan 8.190 nan 0.000 0.454 59 K N 0.573 120.952 120.400 -0.035 0.000 2.147 59 K HA -0.222 4.098 4.320 0.000 0.000 0.205 59 K C 1.965 178.529 176.600 -0.060 0.000 1.049 59 K CA 1.829 58.072 56.287 -0.074 0.000 0.936 59 K CB -0.289 32.173 32.500 -0.063 0.000 0.722 59 K HN 0.439 nan 8.250 nan 0.000 0.446 60 N N 0.858 119.535 118.700 -0.038 0.000 2.250 60 N HA -0.086 4.654 4.740 0.000 0.000 0.181 60 N C 1.612 177.117 175.510 -0.008 0.000 1.017 60 N CA 1.127 54.160 53.050 -0.027 0.000 0.866 60 N CB -0.010 38.452 38.487 -0.041 0.000 0.985 60 N HN 0.162 nan 8.380 nan 0.000 0.429 61 A N -0.040 122.766 122.820 -0.024 0.000 1.933 61 A HA -0.049 4.271 4.320 0.000 0.000 0.218 61 A C 2.294 179.938 177.584 0.099 0.000 1.175 61 A CA 1.461 53.487 52.037 -0.017 0.000 0.628 61 A CB -0.800 18.017 19.000 -0.304 0.000 0.814 61 A HN 0.175 nan 8.150 nan 0.000 0.444 62 V N 0.468 120.367 119.914 -0.024 0.000 2.244 62 V HA -0.284 3.837 4.120 0.000 0.000 0.244 62 V C 2.424 178.408 176.094 -0.183 0.000 1.042 62 V CA 2.233 64.308 62.300 -0.375 0.000 1.006 62 V CB -0.791 30.600 31.823 -0.720 0.000 0.641 62 V HN 0.518 nan 8.190 nan 0.000 0.446 63 K N -0.623 119.723 120.400 -0.090 0.000 2.052 63 K HA -0.306 4.014 4.320 0.000 0.000 0.215 63 K C 2.103 178.725 176.600 0.036 0.000 1.053 63 K CA 2.630 58.908 56.287 -0.015 0.000 0.934 63 K CB -0.708 31.796 32.500 0.006 0.000 0.717 63 K HN 0.617 nan 8.250 nan 0.000 0.450 64 Y N 2.009 122.288 120.300 -0.035 0.000 1.979 64 Y HA -0.341 4.209 4.550 0.001 0.000 0.262 64 Y C 2.236 178.148 175.900 0.020 0.000 1.142 64 Y CA 1.754 59.847 58.100 -0.012 0.000 1.096 64 Y CB -0.609 37.835 38.460 -0.026 0.000 0.958 64 Y HN -0.036 nan 8.280 nan 0.000 0.484 65 L N 0.076 121.215 121.223 -0.140 0.000 2.012 65 L HA -0.429 3.911 4.340 0.000 0.000 0.236 65 L C 2.677 179.490 176.870 -0.095 0.000 1.099 65 L CA 2.135 56.906 54.840 -0.116 0.000 0.821 65 L CB -1.182 40.977 42.059 0.166 0.000 0.918 65 L HN 0.415 nan 8.230 nan 0.000 0.445 66 Q N 0.549 120.372 119.800 0.037 0.000 2.242 66 Q HA -0.249 4.092 4.340 0.000 0.000 0.211 66 Q C 1.919 177.910 176.000 -0.015 0.000 0.992 66 Q CA 2.465 58.311 55.803 0.071 0.000 0.889 66 Q CB -0.453 28.351 28.738 0.108 0.000 0.913 66 Q HN 0.638 nan 8.270 nan 0.000 0.422 67 S N -1.354 114.291 115.700 -0.092 0.000 2.603 67 S HA 0.068 4.539 4.470 0.000 0.000 0.220 67 S C 1.471 175.992 174.600 -0.132 0.000 0.967 67 S CA 0.311 58.454 58.200 -0.095 0.000 0.920 67 S CB -0.203 62.943 63.200 -0.090 0.000 0.773 67 S HN 0.472 nan 8.310 nan 0.000 0.529 68 L N 1.133 122.253 121.223 -0.171 0.000 2.492 68 L HA 0.222 4.562 4.340 0.000 0.000 0.223 68 L C 1.285 178.120 176.870 -0.059 0.000 1.132 68 L CA 0.302 55.055 54.840 -0.146 0.000 0.850 68 L CB -0.372 41.581 42.059 -0.176 0.000 0.966 68 L HN 0.573 nan 8.230 nan 0.000 0.454 69 E N 0.000 120.179 120.200 -0.035 0.000 0.000 69 E HA 0.000 4.350 4.350 0.000 0.000 0.000 69 E CA 0.000 56.394 56.400 -0.010 0.000 0.000 69 E CB 0.000 29.705 29.700 0.008 0.000 0.000 69 E HN 0.000 nan 8.360 nan 0.000 0.000