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 3fpu_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLAADTPTTc cFSYTSRQIP QNFIADYFET SSQcSKPGVI FLTKRSRQVc DATA SEQUENCE ADPSEEWVQK YVSDLE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.609 174.600 0.015 0.000 1.055 2 S CA 0.000 58.213 58.200 0.021 0.000 1.107 2 S CB 0.000 63.216 63.200 0.027 0.000 0.593 3 L N 1.996 123.227 121.223 0.015 0.000 2.312 3 L HA 0.640 4.980 4.340 0.000 0.000 0.281 3 L C 1.466 178.358 176.870 0.036 0.000 1.070 3 L CA -0.212 54.645 54.840 0.029 0.000 0.805 3 L CB 1.014 43.088 42.059 0.024 0.000 1.174 3 L HN 0.255 nan 8.230 nan 0.000 0.434 4 A N 2.741 125.610 122.820 0.083 0.000 1.969 4 A HA -0.103 4.217 4.320 0.000 0.000 0.218 4 A C 2.242 179.846 177.584 0.032 0.000 1.169 4 A CA 1.572 53.681 52.037 0.119 0.000 0.635 4 A CB -0.493 18.673 19.000 0.276 0.000 0.810 4 A HN 0.887 nan 8.150 nan 0.000 0.445 5 A N -0.324 122.543 122.820 0.078 0.000 2.125 5 A HA -0.116 4.204 4.320 0.000 0.000 0.219 5 A C 1.163 178.669 177.584 -0.129 0.000 1.156 5 A CA 1.562 53.566 52.037 -0.055 0.000 0.671 5 A CB -0.295 18.738 19.000 0.055 0.000 0.794 5 A HN 0.430 nan 8.150 nan 0.000 0.459 6 D N 0.047 120.399 120.400 -0.080 0.000 2.358 6 D HA 0.078 4.718 4.640 0.000 0.000 0.224 6 D C 0.601 176.847 176.300 -0.089 0.000 1.123 6 D CA 0.737 54.691 54.000 -0.077 0.000 0.833 6 D CB 0.061 40.837 40.800 -0.040 0.000 0.946 6 D HN 0.559 nan 8.370 nan 0.000 0.505 7 T N -1.503 112.973 114.554 -0.130 0.000 2.927 7 T HA 0.586 4.936 4.350 0.000 0.000 0.281 7 T C -2.485 172.119 174.700 -0.159 0.000 0.998 7 T CA -1.731 60.298 62.100 -0.118 0.000 1.019 7 T CB 1.614 70.424 68.868 -0.095 0.000 1.061 7 T HN -0.282 nan 8.240 nan 0.000 0.518 8 P HA 0.247 nan 4.420 nan 0.000 0.272 8 P C 0.241 177.453 177.300 -0.147 0.000 1.223 8 P CA -0.429 62.602 63.100 -0.114 0.000 0.784 8 P CB 0.162 31.819 31.700 -0.072 0.000 0.923 9 T N -0.910 113.559 114.554 -0.142 0.000 2.855 9 T HA 0.422 4.772 4.350 0.000 0.000 0.314 9 T C 0.261 174.901 174.700 -0.100 0.000 1.077 9 T CA -0.342 61.674 62.100 -0.140 0.000 1.095 9 T CB -0.070 68.730 68.868 -0.113 0.000 0.987 9 T HN 0.605 nan 8.240 nan 0.000 0.546 10 T N -1.649 112.850 114.554 -0.092 0.000 2.883 10 T HA 0.648 4.998 4.350 0.000 0.000 0.296 10 T C -0.620 174.020 174.700 -0.099 0.000 1.117 10 T CA -0.964 61.088 62.100 -0.080 0.000 1.006 10 T CB 1.055 69.890 68.868 -0.054 0.000 1.191 10 T HN 0.909 nan 8.240 nan 0.000 0.508 11 c N 0.513 119.022 118.600 -0.151 0.000 2.779 11 c HA 0.822 5.392 4.570 0.000 0.000 0.314 11 c C 0.022 173.927 174.090 -0.309 0.000 1.231 11 c CA -0.607 55.584 56.329 -0.231 0.000 1.652 11 c CB 1.309 43.619 42.510 -0.332 0.000 2.198 11 c HN 1.139 nan 8.230 nan 0.000 0.483 12 c N 1.178 119.588 118.600 -0.316 0.000 2.382 12 c HA 0.548 5.118 4.570 0.000 0.000 0.327 12 c C 0.612 174.411 174.090 -0.486 0.000 1.250 12 c CA -0.274 55.876 56.329 -0.297 0.000 1.707 12 c CB -0.010 42.441 42.510 -0.098 0.000 2.272 12 c HN 0.916 nan 8.230 nan 0.000 0.506 13 F N 1.250 121.094 119.950 -0.177 0.000 2.653 13 F HA 0.170 4.697 4.527 0.000 0.000 0.288 13 F C 1.492 177.084 175.800 -0.347 0.000 1.121 13 F CA 0.328 58.209 58.000 -0.198 0.000 1.384 13 F CB 0.006 38.939 39.000 -0.112 0.000 1.115 13 F HN 0.667 nan 8.300 nan 0.000 0.599 14 S N -2.089 113.464 115.700 -0.245 0.000 2.671 14 S HA 0.671 5.141 4.470 0.000 0.000 0.277 14 S C -1.599 172.746 174.600 -0.425 0.000 1.165 14 S CA -0.766 57.157 58.200 -0.462 0.000 0.822 14 S CB 1.918 65.039 63.200 -0.131 0.000 1.150 14 S HN -0.051 nan 8.310 nan 0.000 0.479 15 Y N 0.114 120.472 120.300 0.097 0.000 2.524 15 Y HA 0.670 5.220 4.550 0.000 0.000 0.344 15 Y C 0.995 176.979 175.900 0.140 0.000 1.012 15 Y CA -0.938 57.228 58.100 0.110 0.000 1.068 15 Y CB 1.250 39.769 38.460 0.098 0.000 1.249 15 Y HN 0.825 nan 8.280 nan 0.000 0.468 16 T N -0.006 114.761 114.554 0.355 0.000 2.946 16 T HA -0.033 4.317 4.350 0.000 0.000 0.312 16 T C 1.269 176.129 174.700 0.267 0.000 1.066 16 T CA 0.573 62.844 62.100 0.285 0.000 1.138 16 T CB 0.407 69.465 68.868 0.318 0.000 1.014 16 T HN 0.801 nan 8.240 nan 0.000 0.544 17 S N 2.854 118.657 115.700 0.172 0.000 2.470 17 S HA 0.137 4.607 4.470 0.000 0.000 0.225 17 S C 0.823 175.468 174.600 0.075 0.000 1.006 17 S CA 0.237 58.514 58.200 0.128 0.000 0.934 17 S CB -0.058 63.192 63.200 0.085 0.000 0.778 17 S HN 0.809 nan 8.310 nan 0.000 0.517 18 R N 0.426 120.941 120.500 0.025 0.000 2.888 18 R HA 0.507 4.847 4.340 0.000 0.000 0.266 18 R C -0.760 175.313 176.300 -0.379 0.000 1.020 18 R CA -0.880 55.144 56.100 -0.126 0.000 0.963 18 R CB 0.659 30.889 30.300 -0.116 0.000 1.197 18 R HN -0.018 nan 8.270 nan 0.000 0.481 19 Q N 1.774 121.134 119.800 -0.733 0.000 2.255 19 Q HA 0.110 4.450 4.340 0.000 0.000 0.280 19 Q C -0.551 175.043 176.000 -0.676 0.000 1.068 19 Q CA -0.022 54.968 55.803 -1.356 0.000 0.911 19 Q CB 0.494 28.520 28.738 -1.188 0.000 1.157 19 Q HN 0.475 nan 8.270 nan 0.000 0.380 20 I N 7.761 127.988 120.570 -0.572 0.000 2.529 20 I HA 0.149 4.319 4.170 0.000 0.000 0.284 20 I C -1.804 174.330 176.117 0.027 0.000 1.082 20 I CA -2.128 59.124 61.300 -0.081 0.000 1.406 20 I CB 0.678 38.775 38.000 0.161 0.000 1.405 20 I HN 0.552 nan 8.210 nan 0.000 0.548 21 P HA -0.080 nan 4.420 nan 0.000 0.261 21 P C 0.105 177.416 177.300 0.018 0.000 1.183 21 P CA 0.180 63.281 63.100 0.002 0.000 0.761 21 P CB 0.663 32.324 31.700 -0.064 0.000 0.785 22 Q N 3.935 123.668 119.800 -0.111 0.000 2.135 22 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 22 Q C 1.727 177.576 176.000 -0.251 0.000 0.981 22 Q CA 1.432 56.959 55.803 -0.460 0.000 0.856 22 Q CB -0.224 28.079 28.738 -0.726 0.000 0.902 22 Q HN 0.467 nan 8.270 nan 0.000 0.425 23 N N -0.771 117.870 118.700 -0.099 0.000 2.573 23 N HA -0.121 4.619 4.740 0.000 0.000 0.187 23 N C 0.689 176.243 175.510 0.073 0.000 1.107 23 N CA 0.162 53.193 53.050 -0.032 0.000 0.918 23 N CB 0.079 38.560 38.487 -0.009 0.000 0.966 23 N HN 0.225 nan 8.380 nan 0.000 0.448 24 F N 0.979 120.872 119.950 -0.095 0.000 2.765 24 F HA 0.358 4.885 4.527 -0.000 0.000 0.302 24 F C 0.286 176.065 175.800 -0.035 0.000 1.111 24 F CA -0.104 57.866 58.000 -0.049 0.000 1.359 24 F CB 0.262 39.243 39.000 -0.031 0.000 1.097 24 F HN -0.130 nan 8.300 nan 0.000 0.577 25 I N 0.186 120.716 120.570 -0.067 0.000 2.336 25 I HA 0.278 4.448 4.170 0.000 0.000 0.292 25 I C 0.968 177.033 176.117 -0.085 0.000 0.991 25 I CA -0.280 60.956 61.300 -0.108 0.000 1.227 25 I CB 1.706 39.612 38.000 -0.156 0.000 1.366 25 I HN 0.017 nan 8.210 nan 0.000 0.466 26 A N 3.944 126.722 122.820 -0.070 0.000 2.014 26 A HA 0.193 4.513 4.320 0.000 0.000 0.210 26 A C 0.402 177.972 177.584 -0.022 0.000 1.188 26 A CA 0.816 52.821 52.037 -0.053 0.000 0.731 26 A CB 0.180 19.136 19.000 -0.073 0.000 0.858 26 A HN 0.702 nan 8.150 nan 0.000 0.464 27 D N -3.738 116.661 120.400 -0.002 0.000 2.738 27 D HA 0.454 5.094 4.640 0.000 0.000 0.308 27 D C -1.655 174.641 176.300 -0.007 0.000 1.311 27 D CA -0.272 53.691 54.000 -0.062 0.000 0.799 27 D CB 0.884 41.528 40.800 -0.258 0.000 1.332 27 D HN 0.235 nan 8.370 nan 0.000 0.441 28 Y N -1.041 119.010 120.300 -0.414 0.000 2.597 28 Y HA 0.788 5.338 4.550 0.000 0.000 0.340 28 Y C -1.814 173.627 175.900 -0.766 0.000 1.097 28 Y CA -1.095 56.736 58.100 -0.449 0.000 1.037 28 Y CB 1.166 39.500 38.460 -0.211 0.000 1.305 28 Y HN 0.147 nan 8.280 nan 0.000 0.463 29 F N 0.480 120.334 119.950 -0.161 0.000 2.576 29 F HA 0.514 5.041 4.527 0.000 0.000 0.313 29 F C -0.591 175.153 175.800 -0.093 0.000 1.078 29 F CA -1.198 56.661 58.000 -0.236 0.000 0.921 29 F CB 2.411 41.326 39.000 -0.141 0.000 1.232 29 F HN 0.515 nan 8.300 nan 0.000 0.459 30 E N 0.761 121.024 120.200 0.104 0.000 2.175 30 E HA 0.410 4.760 4.350 0.000 0.000 0.278 30 E C -0.401 176.221 176.600 0.036 0.000 0.969 30 E CA -0.763 55.679 56.400 0.070 0.000 0.796 30 E CB 1.588 31.328 29.700 0.068 0.000 1.104 30 E HN 0.665 nan 8.360 nan 0.000 0.395 31 T N -0.076 114.484 114.554 0.011 0.000 2.828 31 T HA 0.106 4.456 4.350 0.000 0.000 0.290 31 T C 0.653 175.340 174.700 -0.022 0.000 1.019 31 T CA -0.874 61.217 62.100 -0.015 0.000 1.031 31 T CB 1.446 70.296 68.868 -0.030 0.000 1.001 31 T HN 0.285 nan 8.240 nan 0.000 0.531 32 S N 0.506 116.184 115.700 -0.036 0.000 2.560 32 S HA 0.103 4.573 4.470 0.000 0.000 0.284 32 S C 1.689 176.274 174.600 -0.026 0.000 1.327 32 S CA -0.151 58.030 58.200 -0.032 0.000 1.055 32 S CB -0.059 63.118 63.200 -0.039 0.000 0.868 32 S HN 0.986 nan 8.310 nan 0.000 0.506 33 S N 3.720 119.409 115.700 -0.018 0.000 2.469 33 S HA -0.109 4.361 4.470 0.000 0.000 0.238 33 S C 1.306 175.898 174.600 -0.014 0.000 0.998 33 S CA 0.767 58.959 58.200 -0.014 0.000 0.957 33 S CB -0.338 62.856 63.200 -0.010 0.000 0.764 33 S HN 0.860 nan 8.310 nan 0.000 0.514 34 Q N -0.028 119.761 119.800 -0.018 0.000 2.451 34 Q HA 0.178 4.518 4.340 0.000 0.000 0.206 34 Q C 0.371 176.357 176.000 -0.023 0.000 0.947 34 Q CA -0.107 55.686 55.803 -0.017 0.000 0.937 34 Q CB -0.198 28.530 28.738 -0.016 0.000 1.025 34 Q HN 0.559 nan 8.270 nan 0.000 0.511 35 c N 1.185 119.762 118.600 -0.039 0.000 2.727 35 c HA -0.031 4.539 4.570 0.000 0.000 0.401 35 c C 2.343 176.409 174.090 -0.040 0.000 1.294 35 c CA 0.262 56.552 56.329 -0.064 0.000 2.134 35 c CB 0.752 43.203 42.510 -0.098 0.000 2.724 35 c HN 0.585 nan 8.230 nan 0.000 0.677 36 S N 1.035 116.710 115.700 -0.042 0.000 2.399 36 S HA -0.091 4.379 4.470 0.000 0.000 0.231 36 S C 0.309 174.921 174.600 0.020 0.000 1.022 36 S CA 1.122 59.331 58.200 0.015 0.000 0.983 36 S CB -0.179 63.075 63.200 0.089 0.000 0.803 36 S HN 0.831 nan 8.310 nan 0.000 0.480 37 K N 1.557 121.950 120.400 -0.011 0.000 2.426 37 K HA 0.539 4.859 4.320 0.000 0.000 0.251 37 K C -3.055 173.571 176.600 0.042 0.000 0.941 37 K CA -2.628 53.683 56.287 0.039 0.000 0.808 37 K CB 1.618 34.153 32.500 0.058 0.000 1.265 37 K HN 0.034 nan 8.250 nan 0.000 0.432 38 P HA 0.116 nan 4.420 nan 0.000 0.270 38 P C -0.504 176.868 177.300 0.120 0.000 1.223 38 P CA -0.221 62.910 63.100 0.051 0.000 0.785 38 P CB 0.687 32.395 31.700 0.012 0.000 0.923 39 G N -0.294 108.533 108.800 0.046 0.000 2.752 39 G HA2 0.449 4.409 3.960 0.000 0.000 0.298 39 G HA3 0.449 4.409 3.960 0.000 0.000 0.298 39 G C -1.791 173.086 174.900 -0.037 0.000 1.434 39 G CA -0.376 44.772 45.100 0.080 0.000 1.004 39 G HN 0.359 nan 8.290 nan 0.000 0.560 40 V N 3.334 123.168 119.914 -0.133 0.000 2.435 40 V HA 0.493 4.613 4.120 0.000 0.000 0.290 40 V C -0.259 175.689 176.094 -0.243 0.000 1.030 40 V CA -0.925 61.231 62.300 -0.240 0.000 0.881 40 V CB 1.648 33.173 31.823 -0.495 0.000 0.983 40 V HN 0.607 nan 8.190 nan 0.000 0.445 41 I N 4.985 125.468 120.570 -0.145 0.000 2.321 41 I HA 0.415 4.585 4.170 0.000 0.000 0.291 41 I C -0.353 175.700 176.117 -0.106 0.000 0.998 41 I CA -0.322 60.965 61.300 -0.023 0.000 1.227 41 I CB 1.012 39.118 38.000 0.177 0.000 1.368 41 I HN 0.364 nan 8.210 nan 0.000 0.466 42 F N 6.223 126.263 119.950 0.149 0.000 2.399 42 F HA 0.420 4.947 4.527 0.000 0.000 0.334 42 F C 0.146 175.999 175.800 0.089 0.000 1.097 42 F CA -0.879 57.194 58.000 0.123 0.000 1.076 42 F CB 1.452 40.563 39.000 0.185 0.000 1.162 42 F HN 0.228 nan 8.300 nan 0.000 0.495 43 L N 3.831 125.192 121.223 0.230 0.000 2.280 43 L HA 0.488 4.828 4.340 0.000 0.000 0.287 43 L C 0.298 177.177 176.870 0.016 0.000 1.023 43 L CA -0.181 54.724 54.840 0.109 0.000 0.819 43 L CB 0.817 42.899 42.059 0.039 0.000 1.212 43 L HN 0.750 nan 8.230 nan 0.000 0.420 44 T N 0.948 115.454 114.554 -0.080 0.000 2.788 44 T HA 0.274 4.624 4.350 0.000 0.000 0.280 44 T C 1.013 175.465 174.700 -0.413 0.000 0.984 44 T CA -0.472 61.386 62.100 -0.403 0.000 0.972 44 T CB 0.679 69.127 68.868 -0.699 0.000 1.039 44 T HN 0.630 nan 8.240 nan 0.000 0.530 45 K N 0.090 120.101 120.400 -0.649 0.000 2.283 45 K HA 0.001 4.321 4.320 0.000 0.000 0.202 45 K C 1.860 178.333 176.600 -0.211 0.000 1.048 45 K CA 0.582 56.672 56.287 -0.328 0.000 0.948 45 K CB 0.015 32.376 32.500 -0.231 0.000 0.742 45 K HN 0.458 nan 8.250 nan 0.000 0.458 46 R N 0.398 120.736 120.500 -0.270 0.000 2.320 46 R HA 0.107 4.447 4.340 0.000 0.000 0.211 46 R C 0.294 176.571 176.300 -0.038 0.000 0.931 46 R CA 0.066 56.122 56.100 -0.073 0.000 1.071 46 R CB -0.051 30.271 30.300 0.037 0.000 1.025 46 R HN 0.036 nan 8.270 nan 0.000 0.495 47 S N 0.355 116.018 115.700 -0.061 0.000 3.315 47 S HA -0.194 4.276 4.470 0.000 0.000 0.283 47 S C 0.376 174.994 174.600 0.031 0.000 1.279 47 S CA 0.892 59.092 58.200 -0.000 0.000 0.984 47 S CB -1.137 62.073 63.200 0.017 0.000 1.184 47 S HN 0.555 nan 8.310 nan 0.000 0.653 48 R N 1.540 122.054 120.500 0.023 0.000 2.390 48 R HA 0.344 4.684 4.340 0.000 0.000 0.291 48 R C -0.135 176.226 176.300 0.101 0.000 1.070 48 R CA -0.096 56.046 56.100 0.070 0.000 1.014 48 R CB 0.452 30.808 30.300 0.093 0.000 1.007 48 R HN 0.369 nan 8.270 nan 0.000 0.466 49 Q N 2.732 122.605 119.800 0.123 0.000 2.290 49 Q HA 0.363 4.703 4.340 0.000 0.000 0.259 49 Q C -1.350 174.749 176.000 0.164 0.000 0.941 49 Q CA -0.640 55.259 55.803 0.161 0.000 0.912 49 Q CB 2.491 31.323 28.738 0.157 0.000 1.244 49 Q HN 0.376 nan 8.270 nan 0.000 0.441 50 V N 3.136 123.176 119.914 0.209 0.000 2.531 50 V HA 0.324 4.444 4.120 0.000 0.000 0.301 50 V C -0.695 175.535 176.094 0.227 0.000 1.034 50 V CA -0.652 61.785 62.300 0.229 0.000 0.865 50 V CB 1.423 33.423 31.823 0.294 0.000 0.995 50 V HN 0.960 nan 8.190 nan 0.000 0.424 51 c N 6.400 125.119 118.600 0.197 0.000 2.632 51 c HA 0.734 5.304 4.570 0.000 0.000 0.415 51 c C 0.825 175.099 174.090 0.307 0.000 1.332 51 c CA 0.340 56.796 56.329 0.212 0.000 1.874 51 c CB -0.536 42.085 42.510 0.185 0.000 2.596 51 c HN 1.098 nan 8.230 nan 0.000 0.590 52 A N 2.584 125.521 122.820 0.195 0.000 2.469 52 A HA 0.636 4.956 4.320 0.000 0.000 0.299 52 A C -0.971 176.408 177.584 -0.343 0.000 1.098 52 A CA -0.366 51.708 52.037 0.061 0.000 0.737 52 A CB 0.967 19.969 19.000 0.003 0.000 1.312 52 A HN 0.757 nan 8.150 nan 0.000 0.414 53 D N 1.937 121.938 120.400 -0.665 0.000 2.347 53 D HA 0.323 4.963 4.640 0.000 0.000 0.235 53 D C -1.588 174.342 176.300 -0.618 0.000 1.149 53 D CA -1.834 51.525 54.000 -1.069 0.000 0.850 53 D CB 1.346 41.481 40.800 -1.108 0.000 1.061 53 D HN 0.159 nan 8.370 nan 0.000 0.487 54 P HA -0.103 nan 4.420 nan 0.000 0.234 54 P C 1.001 178.130 177.300 -0.284 0.000 1.167 54 P CA 0.529 63.418 63.100 -0.351 0.000 0.763 54 P CB 0.119 31.672 31.700 -0.245 0.000 0.835 55 S N -1.639 113.897 115.700 -0.272 0.000 2.489 55 S HA -0.010 4.460 4.470 0.000 0.000 0.228 55 S C 0.809 175.300 174.600 -0.182 0.000 0.995 55 S CA -0.029 58.061 58.200 -0.184 0.000 0.934 55 S CB -0.735 62.384 63.200 -0.135 0.000 0.771 55 S HN 0.188 nan 8.310 nan 0.000 0.522 56 E N 1.499 121.541 120.200 -0.264 0.000 2.338 56 E HA 0.136 4.486 4.350 0.000 0.000 0.272 56 E C 0.727 177.170 176.600 -0.262 0.000 1.029 56 E CA -0.213 56.046 56.400 -0.234 0.000 0.872 56 E CB 0.759 30.289 29.700 -0.283 0.000 1.015 56 E HN 0.429 nan 8.360 nan 0.000 0.417 57 E N 4.480 124.622 120.200 -0.096 0.000 2.085 57 E HA -0.186 4.164 4.350 0.000 0.000 0.194 57 E C 1.633 178.195 176.600 -0.062 0.000 0.994 57 E CA 1.451 57.819 56.400 -0.053 0.000 0.801 57 E CB -0.005 29.709 29.700 0.024 0.000 0.743 57 E HN 0.788 nan 8.360 nan 0.000 0.453 58 W N 0.321 121.526 121.300 -0.158 0.000 2.374 58 W HA -0.109 4.551 4.660 -0.000 0.000 0.288 58 W C 1.466 177.726 176.519 -0.433 0.000 1.218 58 W CA 0.570 57.725 57.345 -0.316 0.000 1.245 58 W CB -0.912 28.287 29.460 -0.434 0.000 1.126 58 W HN -0.086 nan 8.180 nan 0.000 0.545 59 V N 2.299 121.635 119.914 -0.964 0.000 2.307 59 V HA -0.318 3.802 4.120 0.000 0.000 0.245 59 V C 2.808 178.739 176.094 -0.273 0.000 1.045 59 V CA 2.542 64.362 62.300 -0.799 0.000 1.024 59 V CB -1.111 30.156 31.823 -0.927 0.000 0.651 59 V HN 0.171 nan 8.190 nan 0.000 0.449 60 Q N -0.037 119.617 119.800 -0.243 0.000 2.084 60 Q HA -0.270 4.070 4.340 0.000 0.000 0.202 60 Q C 2.304 178.277 176.000 -0.047 0.000 0.978 60 Q CA 1.784 57.503 55.803 -0.140 0.000 0.844 60 Q CB -0.273 28.395 28.738 -0.116 0.000 0.898 60 Q HN 0.478 nan 8.270 nan 0.000 0.426 61 K N 0.254 120.663 120.400 0.015 0.000 2.032 61 K HA -0.191 4.129 4.320 0.000 0.000 0.209 61 K C 1.776 178.505 176.600 0.214 0.000 1.048 61 K CA 1.446 57.804 56.287 0.118 0.000 0.927 61 K CB -0.264 32.348 32.500 0.186 0.000 0.712 61 K HN 0.158 nan 8.250 nan 0.000 0.441 62 Y N 0.142 120.444 120.300 0.002 0.000 2.181 62 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 62 Y C 2.322 178.198 175.900 -0.040 0.000 1.146 62 Y CA 0.759 58.852 58.100 -0.013 0.000 1.164 62 Y CB -0.891 37.527 38.460 -0.071 0.000 0.982 62 Y HN -0.138 nan 8.280 nan 0.000 0.515 63 V N -0.996 118.953 119.914 0.059 0.000 2.255 63 V HA -0.320 3.800 4.120 0.000 0.000 0.247 63 V C 2.600 178.561 176.094 -0.221 0.000 1.051 63 V CA 2.179 64.258 62.300 -0.368 0.000 1.018 63 V CB -1.129 30.349 31.823 -0.576 0.000 0.641 63 V HN 0.411 nan 8.190 nan 0.000 0.445 64 S N -0.328 115.314 115.700 -0.096 0.000 2.374 64 S HA -0.255 4.215 4.470 0.000 0.000 0.227 64 S C 1.681 176.276 174.600 -0.008 0.000 1.037 64 S CA 2.013 60.192 58.200 -0.036 0.000 1.024 64 S CB -0.504 62.687 63.200 -0.014 0.000 0.861 64 S HN 0.676 nan 8.310 nan 0.000 0.456 65 D N 0.884 121.285 120.400 0.002 0.000 2.269 65 D HA 0.029 4.669 4.640 0.000 0.000 0.208 65 D C 0.907 177.204 176.300 -0.005 0.000 0.963 65 D CA 0.471 54.467 54.000 -0.006 0.000 0.864 65 D CB -0.265 40.520 40.800 -0.026 0.000 0.936 65 D HN 0.397 nan 8.370 nan 0.000 0.505 66 L N 1.670 122.899 121.223 0.010 0.000 2.873 66 L HA 0.011 4.351 4.340 0.000 0.000 0.252 66 L C -0.046 176.869 176.870 0.075 0.000 1.266 66 L CA -0.103 54.771 54.840 0.057 0.000 1.111 66 L CB -0.782 41.362 42.059 0.142 0.000 1.440 66 L HN -0.101 nan 8.230 nan 0.000 0.427 67 E N 0.000 120.224 120.200 0.040 0.000 2.725 67 E HA 0.000 4.350 4.350 0.000 0.000 0.291 67 E CA 0.000 56.423 56.400 0.039 0.000 0.976 67 E CB 0.000 29.723 29.700 0.038 0.000 0.812 67 E HN 0.000 nan 8.360 nan 0.000 0.440