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 2x6g_1_F DATA FIRST_RESID 5 DATA SEQUENCE ADTPTAccFS YTSRQIPQNF IAAYFETSSQ cSKPGVIFLT KRSRQVcADP DATA SEQUENCE SEEWVQKYVS DLELSA 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.576 177.584 -0.013 0.000 1.274 5 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 5 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 6 D N 1.172 121.565 120.400 -0.011 0.000 2.751 6 D HA -0.144 4.496 4.640 0.000 0.000 0.233 6 D C 0.500 176.792 176.300 -0.012 0.000 1.149 6 D CA 1.984 55.978 54.000 -0.010 0.000 0.682 6 D CB -1.714 39.081 40.800 -0.007 0.000 1.068 6 D HN 0.825 nan 8.370 nan 0.000 0.429 7 T N -0.336 114.208 114.554 -0.017 0.000 2.918 7 T HA 0.437 4.787 4.350 0.000 0.000 0.302 7 T C -1.625 173.064 174.700 -0.018 0.000 1.045 7 T CA -1.289 60.798 62.100 -0.021 0.000 1.114 7 T CB 0.932 69.781 68.868 -0.032 0.000 0.965 7 T HN -0.103 nan 8.240 nan 0.000 0.540 8 P HA 0.276 nan 4.420 nan 0.000 0.269 8 P C -0.288 177.000 177.300 -0.020 0.000 1.209 8 P CA -0.365 62.728 63.100 -0.011 0.000 0.776 8 P CB 0.316 32.011 31.700 -0.008 0.000 0.876 9 T N -0.114 114.433 114.554 -0.012 0.000 2.823 9 T HA 0.644 4.995 4.350 0.000 0.000 0.279 9 T C -0.405 174.285 174.700 -0.017 0.000 0.998 9 T CA -0.827 61.259 62.100 -0.023 0.000 0.994 9 T CB 0.505 69.361 68.868 -0.021 0.000 0.960 9 T HN 0.423 nan 8.240 nan 0.000 0.448 10 A N 3.501 126.300 122.820 -0.035 0.000 2.404 10 A HA 0.560 4.880 4.320 0.000 0.000 0.273 10 A C 0.305 177.860 177.584 -0.049 0.000 1.144 10 A CA -0.531 51.489 52.037 -0.029 0.000 0.806 10 A CB -0.726 18.250 19.000 -0.040 0.000 1.080 10 A HN 0.991 nan 8.150 nan 0.000 0.509 11 c N 1.595 120.155 118.600 -0.067 0.000 2.561 11 c HA 0.561 5.131 4.570 0.000 0.000 0.319 11 c C 0.107 174.018 174.090 -0.298 0.000 1.198 11 c CA -0.690 55.510 56.329 -0.216 0.000 1.665 11 c CB 0.986 43.301 42.510 -0.323 0.000 2.258 11 c HN 0.844 nan 8.230 nan 0.000 0.493 12 c N 2.363 120.730 118.600 -0.388 0.000 2.255 12 c HA 0.430 5.000 4.570 0.000 0.000 0.326 12 c C 0.704 174.421 174.090 -0.621 0.000 1.258 12 c CA -0.289 55.832 56.329 -0.347 0.000 1.676 12 c CB -1.202 41.221 42.510 -0.145 0.000 2.314 12 c HN 0.926 nan 8.230 nan 0.000 0.509 13 F N 1.486 121.316 119.950 -0.201 0.000 2.717 13 F HA 0.151 4.678 4.527 0.000 0.000 0.297 13 F C 1.501 177.122 175.800 -0.299 0.000 1.113 13 F CA 0.166 58.043 58.000 -0.206 0.000 1.319 13 F CB 0.118 39.053 39.000 -0.108 0.000 1.097 13 F HN 0.612 nan 8.300 nan 0.000 0.595 14 S N -1.639 113.925 115.700 -0.228 0.000 2.618 14 S HA 0.711 5.181 4.470 0.000 0.000 0.277 14 S C -1.413 172.952 174.600 -0.391 0.000 1.138 14 S CA -0.642 57.379 58.200 -0.299 0.000 0.844 14 S CB 1.851 65.016 63.200 -0.057 0.000 1.127 14 S HN -0.003 nan 8.310 nan 0.000 0.474 15 Y N -0.097 120.250 120.300 0.079 0.000 2.536 15 Y HA 0.639 5.189 4.550 0.000 0.000 0.347 15 Y C 0.883 176.857 175.900 0.122 0.000 1.000 15 Y CA -0.975 57.182 58.100 0.094 0.000 1.051 15 Y CB 1.451 39.958 38.460 0.078 0.000 1.259 15 Y HN 0.788 nan 8.280 nan 0.000 0.468 16 T N 0.513 115.268 114.554 0.336 0.000 2.928 16 T HA 0.103 4.453 4.350 0.000 0.000 0.305 16 T C 1.078 175.939 174.700 0.268 0.000 1.035 16 T CA 0.474 62.731 62.100 0.262 0.000 1.145 16 T CB 0.305 69.339 68.868 0.276 0.000 0.963 16 T HN 0.852 nan 8.240 nan 0.000 0.545 17 S N 4.514 120.320 115.700 0.177 0.000 2.486 17 S HA 0.180 4.650 4.470 0.000 0.000 0.220 17 S C 0.714 175.359 174.600 0.075 0.000 1.011 17 S CA -0.244 58.044 58.200 0.145 0.000 0.921 17 S CB 0.057 63.318 63.200 0.102 0.000 0.785 17 S HN 0.743 nan 8.310 nan 0.000 0.517 18 R N 2.299 122.814 120.500 0.025 0.000 2.221 18 R HA 0.314 4.654 4.340 0.000 0.000 0.327 18 R C -0.178 175.951 176.300 -0.284 0.000 1.033 18 R CA -0.285 55.755 56.100 -0.099 0.000 0.887 18 R CB 0.627 30.891 30.300 -0.060 0.000 1.057 18 R HN 0.416 nan 8.270 nan 0.000 0.455 19 Q N 4.276 123.710 119.800 -0.610 0.000 2.271 19 Q HA 0.014 4.354 4.340 0.000 0.000 0.273 19 Q C -0.225 175.306 176.000 -0.781 0.000 1.051 19 Q CA -0.372 54.644 55.803 -1.310 0.000 0.901 19 Q CB 0.549 28.392 28.738 -1.492 0.000 1.174 19 Q HN 0.414 nan 8.270 nan 0.000 0.385 20 I N 7.222 127.373 120.570 -0.698 0.000 2.598 20 I HA 0.106 4.276 4.170 0.000 0.000 0.284 20 I C -1.966 173.978 176.117 -0.288 0.000 1.140 20 I CA -2.551 58.587 61.300 -0.270 0.000 1.420 20 I CB -0.272 37.712 38.000 -0.026 0.000 1.387 20 I HN 0.557 nan 8.210 nan 0.000 0.553 21 P HA -0.035 nan 4.420 nan 0.000 0.261 21 P C 0.694 177.640 177.300 -0.590 0.000 1.173 21 P CA 0.171 62.862 63.100 -0.682 0.000 0.760 21 P CB 0.502 31.371 31.700 -1.384 0.000 0.783 22 Q N 3.754 123.297 119.800 -0.429 0.000 2.119 22 Q HA -0.204 4.136 4.340 0.000 0.000 0.201 22 Q C 1.382 177.176 176.000 -0.342 0.000 0.972 22 Q CA 1.467 56.938 55.803 -0.553 0.000 0.847 22 Q CB -0.196 28.079 28.738 -0.770 0.000 0.903 22 Q HN 0.459 nan 8.270 nan 0.000 0.433 23 N N -0.180 118.364 118.700 -0.261 0.000 2.571 23 N HA -0.140 4.600 4.740 0.000 0.000 0.189 23 N C 0.737 176.377 175.510 0.217 0.000 1.154 23 N CA 0.759 53.782 53.050 -0.045 0.000 0.907 23 N CB -0.583 37.901 38.487 -0.006 0.000 0.977 23 N HN 0.398 nan 8.380 nan 0.000 0.449 24 F N 0.342 120.262 119.950 -0.050 0.000 2.664 24 F HA 0.245 4.773 4.527 0.001 0.000 0.296 24 F C 0.794 176.605 175.800 0.018 0.000 1.125 24 F CA -0.546 57.449 58.000 -0.008 0.000 1.444 24 F CB 0.410 39.413 39.000 0.005 0.000 1.114 24 F HN -0.072 nan 8.300 nan 0.000 0.576 25 I N 0.926 121.597 120.570 0.168 0.000 2.441 25 I HA 0.115 4.285 4.170 0.000 0.000 0.287 25 I C 0.952 177.149 176.117 0.134 0.000 1.049 25 I CA 0.143 61.535 61.300 0.154 0.000 1.381 25 I CB 1.140 39.192 38.000 0.087 0.000 1.409 25 I HN -0.025 nan 8.210 nan 0.000 0.523 26 A N 5.226 128.142 122.820 0.160 0.000 1.993 26 A HA 0.670 4.990 4.320 0.000 0.000 0.207 26 A C 0.918 178.569 177.584 0.112 0.000 1.224 26 A CA 0.769 52.879 52.037 0.121 0.000 0.749 26 A CB 0.300 19.368 19.000 0.114 0.000 0.884 26 A HN 0.803 nan 8.150 nan 0.000 0.467 27 A N -1.724 121.183 122.820 0.145 0.000 2.581 27 A HA 0.685 5.005 4.320 0.000 0.000 0.290 27 A C -1.203 176.403 177.584 0.036 0.000 1.119 27 A CA -0.152 51.887 52.037 0.003 0.000 0.670 27 A CB 0.468 19.398 19.000 -0.116 0.000 1.280 27 A HN 1.342 nan 8.150 nan 0.000 0.425 28 Y N -1.932 118.072 120.300 -0.492 0.000 2.597 28 Y HA 0.865 5.415 4.550 0.000 0.000 0.340 28 Y C -1.927 173.355 175.900 -1.030 0.000 1.097 28 Y CA -2.055 55.731 58.100 -0.522 0.000 1.037 28 Y CB 1.153 39.432 38.460 -0.302 0.000 1.305 28 Y HN 0.608 nan 8.280 nan 0.000 0.463 29 F N 1.097 120.952 119.950 -0.157 0.000 2.596 29 F HA 0.395 4.922 4.527 0.000 0.000 0.311 29 F C -0.562 175.220 175.800 -0.030 0.000 1.116 29 F CA -1.091 56.786 58.000 -0.204 0.000 0.957 29 F CB 2.150 41.058 39.000 -0.154 0.000 1.250 29 F HN 0.437 nan 8.300 nan 0.000 0.444 30 E N 1.626 121.923 120.200 0.161 0.000 2.313 30 E HA 0.246 4.596 4.350 0.000 0.000 0.276 30 E C -0.038 176.597 176.600 0.059 0.000 1.031 30 E CA -0.181 56.275 56.400 0.094 0.000 0.857 30 E CB 1.429 31.180 29.700 0.085 0.000 1.040 30 E HN 0.688 nan 8.360 nan 0.000 0.408 31 T N -0.391 114.175 114.554 0.019 0.000 2.868 31 T HA 0.102 4.452 4.350 0.000 0.000 0.292 31 T C 0.682 175.375 174.700 -0.012 0.000 1.028 31 T CA -0.781 61.316 62.100 -0.004 0.000 1.059 31 T CB 1.278 70.127 68.868 -0.032 0.000 0.991 31 T HN 0.286 nan 8.240 nan 0.000 0.531 32 S N 0.886 116.573 115.700 -0.022 0.000 2.558 32 S HA 0.067 4.537 4.470 0.000 0.000 0.288 32 S C 1.730 176.316 174.600 -0.023 0.000 1.318 32 S CA -0.136 58.053 58.200 -0.020 0.000 1.056 32 S CB -0.075 63.112 63.200 -0.023 0.000 0.853 32 S HN 1.028 nan 8.310 nan 0.000 0.505 33 S N 3.702 119.393 115.700 -0.014 0.000 2.465 33 S HA -0.165 4.305 4.470 0.000 0.000 0.241 33 S C 1.460 176.052 174.600 -0.014 0.000 1.000 33 S CA 1.122 59.314 58.200 -0.013 0.000 0.964 33 S CB -0.442 62.754 63.200 -0.008 0.000 0.763 33 S HN 0.866 nan 8.310 nan 0.000 0.512 34 Q N 0.094 119.886 119.800 -0.013 0.000 2.297 34 Q HA 0.104 4.444 4.340 0.000 0.000 0.204 34 Q C 0.673 176.666 176.000 -0.012 0.000 0.962 34 Q CA 0.380 56.179 55.803 -0.007 0.000 0.879 34 Q CB -0.339 28.397 28.738 -0.003 0.000 0.947 34 Q HN 0.580 nan 8.270 nan 0.000 0.462 35 c N 1.159 119.737 118.600 -0.037 0.000 2.703 35 c HA -0.020 4.550 4.570 0.000 0.000 0.411 35 c C 2.286 176.337 174.090 -0.064 0.000 1.290 35 c CA 0.103 56.386 56.329 -0.077 0.000 2.054 35 c CB 0.678 43.096 42.510 -0.153 0.000 2.732 35 c HN 0.565 nan 8.230 nan 0.000 0.650 36 S N 1.038 116.698 115.700 -0.068 0.000 2.382 36 S HA -0.071 4.399 4.470 0.000 0.000 0.228 36 S C 0.418 174.996 174.600 -0.037 0.000 1.027 36 S CA 1.128 59.324 58.200 -0.007 0.000 0.991 36 S CB -0.106 63.157 63.200 0.105 0.000 0.823 36 S HN 0.798 nan 8.310 nan 0.000 0.469 37 K N 1.983 122.312 120.400 -0.118 0.000 2.259 37 K HA 0.525 4.845 4.320 0.000 0.000 0.249 37 K C -3.104 173.478 176.600 -0.029 0.000 0.942 37 K CA -2.460 53.797 56.287 -0.051 0.000 0.816 37 K CB 1.452 33.915 32.500 -0.063 0.000 1.155 37 K HN 0.088 nan 8.250 nan 0.000 0.428 38 P HA 0.196 nan 4.420 nan 0.000 0.272 38 P C -0.453 176.883 177.300 0.061 0.000 1.223 38 P CA -0.303 62.801 63.100 0.007 0.000 0.784 38 P CB 0.740 32.428 31.700 -0.018 0.000 0.923 39 G N -0.640 108.169 108.800 0.016 0.000 2.673 39 G HA2 0.541 4.501 3.960 0.000 0.000 0.292 39 G HA3 0.541 4.501 3.960 0.000 0.000 0.292 39 G C -2.015 172.859 174.900 -0.043 0.000 1.450 39 G CA -0.452 44.682 45.100 0.057 0.000 0.837 39 G HN 0.391 nan 8.290 nan 0.000 0.505 40 V N 1.146 120.999 119.914 -0.101 0.000 2.656 40 V HA 0.560 4.680 4.120 0.000 0.000 0.307 40 V C -0.485 175.483 176.094 -0.210 0.000 1.051 40 V CA -0.620 61.552 62.300 -0.213 0.000 0.893 40 V CB 1.818 33.377 31.823 -0.439 0.000 0.999 40 V HN 0.652 nan 8.190 nan 0.000 0.426 41 I N 4.662 125.144 120.570 -0.146 0.000 2.362 41 I HA 0.461 4.631 4.170 0.000 0.000 0.289 41 I C -1.017 175.067 176.117 -0.055 0.000 0.994 41 I CA -0.223 61.071 61.300 -0.011 0.000 1.158 41 I CB 1.374 39.452 38.000 0.130 0.000 1.315 41 I HN 0.398 nan 8.210 nan 0.000 0.451 42 F N 6.441 126.534 119.950 0.239 0.000 2.404 42 F HA 0.427 4.954 4.527 -0.000 0.000 0.339 42 F C -0.090 175.855 175.800 0.243 0.000 1.105 42 F CA -0.687 57.463 58.000 0.249 0.000 1.087 42 F CB 1.320 40.490 39.000 0.283 0.000 1.143 42 F HN 0.228 nan 8.300 nan 0.000 0.491 43 L N 3.867 125.342 121.223 0.420 0.000 2.287 43 L HA 0.468 4.808 4.340 0.000 0.000 0.287 43 L C 0.367 177.403 176.870 0.277 0.000 1.022 43 L CA -0.219 54.812 54.840 0.317 0.000 0.814 43 L CB 0.879 43.127 42.059 0.314 0.000 1.217 43 L HN 0.772 nan 8.230 nan 0.000 0.420 44 T N 0.768 115.461 114.554 0.232 0.000 2.754 44 T HA 0.249 4.599 4.350 0.000 0.000 0.286 44 T C 1.133 175.912 174.700 0.131 0.000 0.997 44 T CA -0.338 61.877 62.100 0.191 0.000 0.982 44 T CB 0.683 69.650 68.868 0.165 0.000 1.027 44 T HN 0.656 nan 8.240 nan 0.000 0.529 45 K N -0.192 120.267 120.400 0.098 0.000 2.152 45 K HA -0.024 4.296 4.320 0.000 0.000 0.206 45 K C 2.174 178.793 176.600 0.031 0.000 1.048 45 K CA 0.946 57.268 56.287 0.057 0.000 0.933 45 K CB -0.021 32.499 32.500 0.034 0.000 0.721 45 K HN 0.325 nan 8.250 nan 0.000 0.447 46 R N 0.348 120.855 120.500 0.012 0.000 2.325 46 R HA 0.118 4.458 4.340 0.000 0.000 0.214 46 R C 0.145 176.466 176.300 0.035 0.000 0.961 46 R CA 0.217 56.321 56.100 0.006 0.000 1.086 46 R CB -0.041 30.244 30.300 -0.025 0.000 1.037 46 R HN 0.071 nan 8.270 nan 0.000 0.493 47 S N 0.336 116.074 115.700 0.064 0.000 3.593 47 S HA -0.179 4.291 4.470 0.000 0.000 0.301 47 S C 0.250 174.903 174.600 0.088 0.000 1.209 47 S CA 0.640 58.888 58.200 0.080 0.000 0.878 47 S CB -1.017 62.218 63.200 0.058 0.000 1.000 47 S HN 0.485 nan 8.310 nan 0.000 0.578 48 R N 1.128 121.689 120.500 0.101 0.000 2.308 48 R HA 0.344 4.684 4.340 0.000 0.000 0.305 48 R C 0.006 176.400 176.300 0.155 0.000 1.053 48 R CA -0.147 56.019 56.100 0.110 0.000 0.957 48 R CB 0.486 30.846 30.300 0.101 0.000 1.022 48 R HN 0.369 nan 8.270 nan 0.000 0.461 49 Q N 2.538 122.425 119.800 0.145 0.000 2.278 49 Q HA 0.369 4.709 4.340 0.000 0.000 0.257 49 Q C -1.188 174.923 176.000 0.186 0.000 0.928 49 Q CA -0.654 55.252 55.803 0.172 0.000 0.932 49 Q CB 2.270 31.084 28.738 0.127 0.000 1.221 49 Q HN 0.323 nan 8.270 nan 0.000 0.434 50 V N 2.008 122.070 119.914 0.247 0.000 2.525 50 V HA 0.248 4.368 4.120 0.000 0.000 0.299 50 V C -0.238 176.023 176.094 0.278 0.000 1.034 50 V CA -1.055 61.405 62.300 0.267 0.000 0.863 50 V CB 1.577 33.598 31.823 0.330 0.000 0.999 50 V HN 0.907 nan 8.190 nan 0.000 0.423 51 c N 4.396 123.132 118.600 0.228 0.000 2.653 51 c HA 0.699 5.270 4.570 0.000 0.000 0.421 51 c C 0.919 175.220 174.090 0.351 0.000 1.334 51 c CA 0.278 56.750 56.329 0.239 0.000 1.885 51 c CB -0.417 42.198 42.510 0.174 0.000 2.645 51 c HN 1.081 nan 8.230 nan 0.000 0.601 52 A N 2.861 125.847 122.820 0.277 0.000 2.539 52 A HA 0.618 4.938 4.320 0.000 0.000 0.296 52 A C -1.085 176.291 177.584 -0.346 0.000 1.073 52 A CA -0.384 51.714 52.037 0.102 0.000 0.700 52 A CB 0.991 20.031 19.000 0.067 0.000 1.296 52 A HN 0.754 nan 8.150 nan 0.000 0.405 53 D N 1.494 121.414 120.400 -0.801 0.000 2.295 53 D HA 0.397 5.037 4.640 0.000 0.000 0.248 53 D C -1.800 174.124 176.300 -0.627 0.000 1.154 53 D CA -1.699 51.620 54.000 -1.135 0.000 0.857 53 D CB 1.555 41.672 40.800 -1.139 0.000 1.117 53 D HN 0.086 nan 8.370 nan 0.000 0.468 54 P HA -0.023 nan 4.420 nan 0.000 0.230 54 P C 0.984 178.110 177.300 -0.291 0.000 1.158 54 P CA 0.545 63.441 63.100 -0.340 0.000 0.769 54 P CB 0.346 31.907 31.700 -0.232 0.000 0.807 55 S N -1.025 114.505 115.700 -0.283 0.000 2.447 55 S HA -0.051 4.420 4.470 0.000 0.000 0.233 55 S C 0.893 175.371 174.600 -0.203 0.000 1.006 55 S CA 0.768 58.848 58.200 -0.200 0.000 0.957 55 S CB -0.527 62.582 63.200 -0.152 0.000 0.773 55 S HN 0.234 nan 8.310 nan 0.000 0.507 56 E N 1.648 121.669 120.200 -0.299 0.000 2.289 56 E HA 0.114 4.464 4.350 0.000 0.000 0.278 56 E C 0.573 176.992 176.600 -0.302 0.000 1.032 56 E CA -0.183 56.050 56.400 -0.279 0.000 0.854 56 E CB 0.631 30.102 29.700 -0.382 0.000 1.046 56 E HN 0.140 nan 8.360 nan 0.000 0.409 57 E N 2.875 122.996 120.200 -0.131 0.000 2.110 57 E HA -0.166 4.184 4.350 0.000 0.000 0.193 57 E C 1.862 178.419 176.600 -0.073 0.000 0.988 57 E CA 0.828 57.177 56.400 -0.084 0.000 0.804 57 E CB -0.222 29.472 29.700 -0.010 0.000 0.745 57 E HN 0.723 nan 8.360 nan 0.000 0.458 58 W N 1.805 123.021 121.300 -0.140 0.000 2.350 58 W HA -0.174 4.486 4.660 0.000 0.000 0.289 58 W C 1.697 178.002 176.519 -0.357 0.000 1.215 58 W CA 1.706 58.899 57.345 -0.252 0.000 1.236 58 W CB -1.075 28.168 29.460 -0.361 0.000 1.130 58 W HN 0.008 nan 8.180 nan 0.000 0.541 59 V N 0.835 120.148 119.914 -1.003 0.000 2.323 59 V HA -0.270 3.850 4.120 0.000 0.000 0.244 59 V C 2.634 178.572 176.094 -0.261 0.000 1.041 59 V CA 1.999 63.830 62.300 -0.782 0.000 1.025 59 V CB -1.023 30.286 31.823 -0.857 0.000 0.656 59 V HN 0.136 nan 8.190 nan 0.000 0.451 60 Q N 0.510 120.160 119.800 -0.250 0.000 2.084 60 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 60 Q C 2.339 178.310 176.000 -0.048 0.000 0.978 60 Q CA 1.806 57.522 55.803 -0.145 0.000 0.844 60 Q CB -0.573 28.087 28.738 -0.130 0.000 0.898 60 Q HN 0.629 nan 8.270 nan 0.000 0.426 61 K N 0.713 121.123 120.400 0.017 0.000 2.020 61 K HA -0.165 4.155 4.320 0.000 0.000 0.212 61 K C 2.092 178.825 176.600 0.223 0.000 1.050 61 K CA 1.426 57.790 56.287 0.128 0.000 0.929 61 K CB -0.386 32.241 32.500 0.212 0.000 0.714 61 K HN 0.362 nan 8.250 nan 0.000 0.443 62 Y N 0.293 120.598 120.300 0.009 0.000 2.224 62 Y HA -0.217 4.333 4.550 -0.000 0.000 0.289 62 Y C 2.420 178.318 175.900 -0.004 0.000 1.146 62 Y CA 0.524 58.631 58.100 0.012 0.000 1.182 62 Y CB 0.055 38.488 38.460 -0.044 0.000 0.983 62 Y HN -0.149 nan 8.280 nan 0.000 0.524 63 V N -1.090 118.863 119.914 0.066 0.000 2.307 63 V HA -0.304 3.816 4.120 0.000 0.000 0.245 63 V C 2.417 178.397 176.094 -0.190 0.000 1.045 63 V CA 1.981 64.084 62.300 -0.328 0.000 1.024 63 V CB -0.790 30.667 31.823 -0.609 0.000 0.651 63 V HN 0.357 nan 8.190 nan 0.000 0.449 64 S N -0.216 115.430 115.700 -0.088 0.000 2.370 64 S HA -0.249 4.221 4.470 0.000 0.000 0.226 64 S C 1.764 176.358 174.600 -0.010 0.000 1.033 64 S CA 1.981 60.157 58.200 -0.039 0.000 1.011 64 S CB -0.451 62.736 63.200 -0.023 0.000 0.852 64 S HN 0.649 nan 8.310 nan 0.000 0.457 65 D N 1.129 121.529 120.400 -0.000 0.000 2.117 65 D HA -0.025 4.616 4.640 0.000 0.000 0.198 65 D C 2.012 178.313 176.300 0.001 0.000 0.982 65 D CA 0.852 54.846 54.000 -0.011 0.000 0.828 65 D CB -0.492 40.282 40.800 -0.044 0.000 0.967 65 D HN 0.372 nan 8.370 nan 0.000 0.464 66 L N 1.037 122.275 121.223 0.025 0.000 1.989 66 L HA -0.184 4.156 4.340 0.000 0.000 0.211 66 L C 2.470 179.390 176.870 0.083 0.000 1.071 66 L CA 1.216 56.102 54.840 0.076 0.000 0.749 66 L CB -0.301 41.867 42.059 0.183 0.000 0.890 66 L HN -0.026 nan 8.230 nan 0.000 0.431 67 E N 0.049 120.302 120.200 0.089 0.000 2.077 67 E HA -0.185 4.165 4.350 0.000 0.000 0.193 67 E C 2.274 178.900 176.600 0.044 0.000 0.989 67 E CA 1.184 57.635 56.400 0.085 0.000 0.800 67 E CB -0.212 29.539 29.700 0.085 0.000 0.746 67 E HN 0.518 nan 8.360 nan 0.000 0.452 68 L N 1.138 122.377 121.223 0.026 0.000 2.395 68 L HA -0.052 4.288 4.340 0.000 0.000 0.218 68 L C 2.219 179.096 176.870 0.012 0.000 1.130 68 L CA 0.956 55.805 54.840 0.015 0.000 0.826 68 L CB -0.275 41.788 42.059 0.006 0.000 0.941 68 L HN 0.081 nan 8.230 nan 0.000 0.451 69 S N -0.944 114.764 115.700 0.014 0.000 2.556 69 S HA 0.281 4.752 4.470 0.000 0.000 0.216 69 S C 1.085 175.694 174.600 0.014 0.000 0.970 69 S CA -0.053 58.152 58.200 0.009 0.000 0.912 69 S CB 0.022 63.223 63.200 0.001 0.000 0.790 69 S HN 0.213 nan 8.310 nan 0.000 0.504 70 A N 0.000 122.833 122.820 0.022 0.000 2.254 70 A HA 0.000 4.320 4.320 0.000 0.000 0.244 70 A CA 0.000 52.050 52.037 0.022 0.000 0.836 70 A CB 0.000 19.016 19.000 0.027 0.000 0.831 70 A HN 0.000 nan 8.150 nan 0.000 0.486