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 1dok_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQPDAINAPV TccYNFTNRK ISVQRLASYR RITSSKcPKE AVIFKTIVAK DATA SEQUENCE EIcADPKQKW VQDSMDHLDK QT 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 0 M HA 0.000 nan 4.480 nan 0.000 0.000 0 M C 0.000 176.299 176.300 -0.001 0.000 0.000 0 M CA 0.000 55.299 55.300 -0.002 0.000 0.000 0 M CB 0.000 32.599 32.600 -0.002 0.000 0.000 1 Q N 4.441 124.241 119.800 -0.001 0.000 2.373 1 Q HA 0.377 4.717 4.340 -0.000 0.000 0.255 1 Q C -1.832 174.168 176.000 0.000 0.000 0.980 1 Q CA -0.844 54.959 55.803 -0.000 0.000 0.882 1 Q CB 0.215 28.953 28.738 -0.000 0.000 1.249 1 Q HN 0.460 nan 8.270 nan 0.000 0.438 2 P HA -0.255 nan 4.420 nan 0.000 0.217 2 P C 0.163 177.464 177.300 0.001 0.000 1.158 2 P CA 1.373 64.474 63.100 0.001 0.000 0.887 2 P CB 0.244 31.944 31.700 0.001 0.000 0.792 3 D N -1.033 119.368 120.400 0.001 0.000 2.190 3 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 3 D C 1.934 178.236 176.300 0.002 0.000 0.992 3 D CA 1.599 55.600 54.000 0.002 0.000 0.854 3 D CB -0.710 40.091 40.800 0.001 0.000 0.936 3 D HN 0.128 nan 8.370 nan 0.000 0.462 4 A N 0.839 123.660 122.820 0.002 0.000 1.972 4 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 4 A C 2.119 179.705 177.584 0.002 0.000 1.169 4 A CA 0.679 52.717 52.037 0.002 0.000 0.635 4 A CB -0.396 18.605 19.000 0.001 0.000 0.810 4 A HN 0.148 nan 8.150 nan 0.000 0.446 5 I N 0.541 121.112 120.570 0.002 0.000 2.361 5 I HA -0.150 4.020 4.170 -0.000 0.000 0.251 5 I C 0.814 176.933 176.117 0.005 0.000 1.133 5 I CA 1.113 62.415 61.300 0.003 0.000 1.413 5 I CB -1.222 36.780 38.000 0.003 0.000 1.073 5 I HN 0.293 nan 8.210 nan 0.000 0.424 6 N N 1.217 119.920 118.700 0.004 0.000 2.268 6 N HA 0.162 4.902 4.740 -0.000 0.000 0.204 6 N C 0.476 175.990 175.510 0.006 0.000 1.124 6 N CA 0.044 53.097 53.050 0.005 0.000 0.838 6 N CB 0.453 38.942 38.487 0.004 0.000 0.994 6 N HN 0.177 nan 8.380 nan 0.000 0.489 7 A N 2.044 124.868 122.820 0.007 0.000 2.340 7 A HA 0.431 4.751 4.320 -0.000 0.000 0.268 7 A C -1.745 175.846 177.584 0.011 0.000 1.100 7 A CA -0.934 51.107 52.037 0.008 0.000 0.803 7 A CB 0.008 19.011 19.000 0.006 0.000 1.043 7 A HN 0.027 nan 8.150 nan 0.000 0.488 8 P HA 0.342 nan 4.420 nan 0.000 0.272 8 P C -0.877 176.436 177.300 0.022 0.000 1.230 8 P CA -0.092 63.020 63.100 0.019 0.000 0.788 8 P CB 0.749 32.461 31.700 0.019 0.000 0.949 9 V N 1.418 121.351 119.914 0.031 0.000 2.604 9 V HA 0.294 4.414 4.120 -0.000 0.000 0.305 9 V C 0.346 176.465 176.094 0.042 0.000 1.043 9 V CA -0.436 61.881 62.300 0.029 0.000 0.888 9 V CB 1.943 33.782 31.823 0.027 0.000 0.995 9 V HN 0.556 nan 8.190 nan 0.000 0.429 10 T N 3.845 118.415 114.554 0.027 0.000 2.743 10 T HA 0.506 4.856 4.350 -0.000 0.000 0.293 10 T C -0.275 174.421 174.700 -0.007 0.000 0.945 10 T CA -0.100 62.019 62.100 0.030 0.000 1.030 10 T CB 0.369 69.250 68.868 0.022 0.000 0.912 10 T HN 0.812 nan 8.240 nan 0.000 0.483 11 c N 1.898 120.479 118.600 -0.032 0.000 3.108 11 c HA 0.690 5.260 4.570 -0.000 0.000 0.321 11 c C -0.020 173.878 174.090 -0.320 0.000 1.357 11 c CA -0.923 55.275 56.329 -0.219 0.000 1.562 11 c CB 1.431 43.689 42.510 -0.420 0.000 2.003 11 c HN 0.821 nan 8.230 nan 0.000 0.460 12 c N 0.738 119.067 118.600 -0.451 0.000 2.322 12 c HA 0.542 5.112 4.570 -0.000 0.000 0.324 12 c C 0.125 173.776 174.090 -0.732 0.000 1.284 12 c CA -0.186 55.911 56.329 -0.387 0.000 1.606 12 c CB -0.736 41.697 42.510 -0.129 0.000 2.251 12 c HN 0.981 nan 8.230 nan 0.000 0.502 13 Y N 0.959 121.132 120.300 -0.213 0.000 2.467 13 Y HA 0.224 4.774 4.550 -0.000 0.000 0.259 13 Y C 0.740 176.449 175.900 -0.319 0.000 1.084 13 Y CA -0.104 57.849 58.100 -0.245 0.000 1.275 13 Y CB 0.054 38.437 38.460 -0.130 0.000 1.208 13 Y HN 0.609 nan 8.280 nan 0.000 0.511 14 N N -0.331 118.274 118.700 -0.157 0.000 2.314 14 N HA 0.441 5.181 4.740 -0.000 0.000 0.304 14 N C -1.770 173.666 175.510 -0.123 0.000 1.073 14 N CA -0.484 52.495 53.050 -0.118 0.000 0.822 14 N CB 1.383 39.885 38.487 0.025 0.000 1.280 14 N HN -0.215 nan 8.380 nan 0.000 0.489 15 F N 0.209 120.202 119.950 0.071 0.000 2.482 15 F HA 0.385 4.911 4.527 -0.000 0.000 0.331 15 F C 0.898 176.771 175.800 0.121 0.000 1.115 15 F CA -1.096 56.953 58.000 0.081 0.000 0.955 15 F CB 1.795 40.831 39.000 0.061 0.000 1.136 15 F HN 0.255 nan 8.300 nan 0.000 0.452 16 T N 3.313 118.096 114.554 0.380 0.000 2.928 16 T HA 0.030 4.380 4.350 -0.000 0.000 0.305 16 T C 1.262 176.150 174.700 0.314 0.000 1.035 16 T CA -0.172 62.108 62.100 0.300 0.000 1.145 16 T CB 0.174 69.232 68.868 0.316 0.000 0.963 16 T HN 0.704 nan 8.240 nan 0.000 0.545 17 N N 3.852 122.677 118.700 0.208 0.000 2.409 17 N HA 0.008 4.748 4.740 -0.000 0.000 0.174 17 N C 0.720 176.287 175.510 0.096 0.000 1.037 17 N CA 0.031 53.186 53.050 0.176 0.000 0.898 17 N CB -0.099 38.458 38.487 0.116 0.000 1.010 17 N HN 0.351 nan 8.380 nan 0.000 0.445 18 R N 2.123 122.628 120.500 0.008 0.000 2.308 18 R HA 0.179 4.519 4.340 -0.000 0.000 0.305 18 R C -0.136 175.876 176.300 -0.479 0.000 1.053 18 R CA -0.569 55.430 56.100 -0.169 0.000 0.957 18 R CB 0.690 30.913 30.300 -0.129 0.000 1.022 18 R HN 0.061 nan 8.270 nan 0.000 0.461 19 K N 4.320 124.223 120.400 -0.828 0.000 2.448 19 K HA 0.058 4.378 4.320 -0.000 0.000 0.278 19 K C -0.604 175.384 176.600 -1.021 0.000 1.009 19 K CA 0.138 55.434 56.287 -1.651 0.000 0.995 19 K CB 0.382 32.200 32.500 -1.138 0.000 0.917 19 K HN 0.579 nan 8.250 nan 0.000 0.481 20 I N 2.831 122.743 120.570 -1.097 0.000 2.412 20 I HA 0.036 4.206 4.170 -0.000 0.000 0.296 20 I C 0.324 176.242 176.117 -0.331 0.000 0.987 20 I CA -0.585 60.442 61.300 -0.455 0.000 1.180 20 I CB 1.844 39.699 38.000 -0.242 0.000 1.340 20 I HN 0.635 nan 8.210 nan 0.000 0.455 21 S N 4.258 119.818 115.700 -0.232 0.000 2.549 21 S HA 0.041 4.511 4.470 -0.000 0.000 0.286 21 S C 1.343 175.838 174.600 -0.175 0.000 1.314 21 S CA -0.604 57.485 58.200 -0.185 0.000 1.062 21 S CB 1.070 64.185 63.200 -0.140 0.000 0.865 21 S HN 0.513 nan 8.310 nan 0.000 0.498 22 V N 4.080 123.866 119.914 -0.213 0.000 2.720 22 V HA -0.177 3.943 4.120 -0.000 0.000 0.256 22 V C 2.198 178.188 176.094 -0.174 0.000 1.082 22 V CA 1.883 64.012 62.300 -0.285 0.000 1.101 22 V CB -1.318 30.118 31.823 -0.645 0.000 0.693 22 V HN 1.002 nan 8.190 nan 0.000 0.479 23 Q N 0.820 120.549 119.800 -0.117 0.000 2.297 23 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 23 Q C 2.231 178.230 176.000 -0.001 0.000 0.962 23 Q CA 1.456 57.247 55.803 -0.019 0.000 0.879 23 Q CB -0.404 28.320 28.738 -0.023 0.000 0.947 23 Q HN 0.630 nan 8.270 nan 0.000 0.462 24 R N 0.347 120.827 120.500 -0.034 0.000 2.310 24 R HA 0.276 4.616 4.340 -0.000 0.000 0.202 24 R C -0.089 176.212 176.300 0.002 0.000 0.933 24 R CA -0.126 55.964 56.100 -0.017 0.000 1.054 24 R CB 0.275 30.552 30.300 -0.038 0.000 0.985 24 R HN 0.186 nan 8.270 nan 0.000 0.489 25 L N -0.072 121.155 121.223 0.005 0.000 2.289 25 L HA 0.353 4.693 4.340 -0.000 0.000 0.285 25 L C 0.775 177.716 176.870 0.118 0.000 1.049 25 L CA -0.468 54.399 54.840 0.045 0.000 0.804 25 L CB 1.793 43.837 42.059 -0.026 0.000 1.195 25 L HN 0.063 nan 8.230 nan 0.000 0.428 26 A N 2.282 125.184 122.820 0.136 0.000 1.963 26 A HA 0.312 4.632 4.320 -0.000 0.000 0.207 26 A C 0.798 178.473 177.584 0.152 0.000 1.243 26 A CA 0.905 53.016 52.037 0.123 0.000 0.728 26 A CB 0.237 19.293 19.000 0.093 0.000 0.895 26 A HN 0.730 nan 8.150 nan 0.000 0.467 27 S N -2.736 113.091 115.700 0.213 0.000 2.703 27 S HA 0.642 5.112 4.470 -0.000 0.000 0.273 27 S C -0.894 173.932 174.600 0.376 0.000 1.178 27 S CA -0.112 58.222 58.200 0.223 0.000 0.838 27 S CB 0.663 63.903 63.200 0.068 0.000 1.178 27 S HN 1.476 nan 8.310 nan 0.000 0.494 28 Y N -1.002 119.374 120.300 0.126 0.000 2.656 28 Y HA 0.867 5.416 4.550 -0.001 0.000 0.334 28 Y C -1.240 174.622 175.900 -0.063 0.000 1.179 28 Y CA -1.141 56.957 58.100 -0.005 0.000 1.050 28 Y CB 0.996 39.367 38.460 -0.149 0.000 1.308 28 Y HN 1.167 nan 8.280 nan 0.000 0.456 29 R N 1.498 121.992 120.500 -0.010 0.000 2.643 29 R HA 0.666 5.005 4.340 -0.000 0.000 0.269 29 R C -1.744 174.573 176.300 0.028 0.000 1.037 29 R CA -1.154 54.898 56.100 -0.080 0.000 0.894 29 R CB 2.201 32.450 30.300 -0.085 0.000 1.238 29 R HN 0.853 nan 8.270 nan 0.000 0.459 30 R N 1.811 122.328 120.500 0.028 0.000 2.428 30 R HA 0.419 4.759 4.340 -0.000 0.000 0.294 30 R C -0.161 176.126 176.300 -0.021 0.000 1.000 30 R CA -0.942 55.159 56.100 0.002 0.000 0.960 30 R CB 1.111 31.421 30.300 0.017 0.000 1.076 30 R HN 0.407 nan 8.270 nan 0.000 0.475 31 I N 2.669 123.222 120.570 -0.029 0.000 2.342 31 I HA 0.105 4.274 4.170 -0.000 0.000 0.291 31 I C 1.276 177.377 176.117 -0.026 0.000 1.010 31 I CA 0.288 61.571 61.300 -0.029 0.000 1.308 31 I CB 1.279 39.258 38.000 -0.035 0.000 1.400 31 I HN 0.808 nan 8.210 nan 0.000 0.488 32 T N 0.152 114.692 114.554 -0.024 0.000 3.130 32 T HA 0.079 4.429 4.350 -0.000 0.000 0.288 32 T C 0.682 175.372 174.700 -0.018 0.000 0.936 32 T CA -0.285 61.803 62.100 -0.020 0.000 0.897 32 T CB 0.021 68.879 68.868 -0.016 0.000 1.178 32 T HN 0.439 nan 8.240 nan 0.000 0.543 33 S N 2.358 118.046 115.700 -0.019 0.000 2.552 33 S HA 0.155 4.625 4.470 -0.000 0.000 0.289 33 S C 1.720 176.312 174.600 -0.013 0.000 1.304 33 S CA 0.263 58.454 58.200 -0.015 0.000 1.063 33 S CB 0.563 63.755 63.200 -0.014 0.000 0.848 33 S HN 0.602 nan 8.310 nan 0.000 0.499 34 S N 4.382 120.077 115.700 -0.008 0.000 2.474 34 S HA -0.015 4.455 4.470 -0.000 0.000 0.235 34 S C 1.412 176.011 174.600 -0.001 0.000 0.997 34 S CA 0.325 58.522 58.200 -0.005 0.000 0.949 34 S CB -0.177 63.021 63.200 -0.002 0.000 0.766 34 S HN 0.721 nan 8.310 nan 0.000 0.517 35 K N 0.821 121.222 120.400 0.001 0.000 2.228 35 K HA 0.214 4.534 4.320 -0.000 0.000 0.202 35 K C 0.882 177.488 176.600 0.010 0.000 1.051 35 K CA 0.044 56.337 56.287 0.010 0.000 0.960 35 K CB -1.090 31.420 32.500 0.017 0.000 0.743 35 K HN 0.438 nan 8.250 nan 0.000 0.458 36 c N 2.964 121.554 118.600 -0.017 0.000 2.657 36 c HA 0.105 4.675 4.570 -0.000 0.000 0.404 36 c C -0.231 173.826 174.090 -0.055 0.000 1.291 36 c CA -1.364 54.929 56.329 -0.060 0.000 2.218 36 c CB 0.908 43.352 42.510 -0.110 0.000 2.687 36 c HN 0.329 nan 8.230 nan 0.000 0.634 37 P HA -0.113 nan 4.420 nan 0.000 0.215 37 P C -0.164 177.111 177.300 -0.042 0.000 1.157 37 P CA 1.713 64.783 63.100 -0.049 0.000 0.868 37 P CB 0.166 31.834 31.700 -0.053 0.000 0.788 38 K N -1.115 119.247 120.400 -0.062 0.000 2.536 38 K HA 0.446 4.766 4.320 -0.000 0.000 0.269 38 K C -0.790 175.827 176.600 0.028 0.000 0.965 38 K CA -0.964 55.326 56.287 0.005 0.000 0.860 38 K CB 1.640 34.175 32.500 0.057 0.000 1.423 38 K HN -0.221 nan 8.250 nan 0.000 0.438 39 E N 0.256 120.480 120.200 0.039 0.000 2.415 39 E HA 0.308 4.657 4.350 -0.000 0.000 0.262 39 E C -0.577 176.069 176.600 0.076 0.000 1.038 39 E CA 0.089 56.501 56.400 0.020 0.000 0.921 39 E CB 0.910 30.602 29.700 -0.013 0.000 0.950 39 E HN 0.604 nan 8.360 nan 0.000 0.438 40 A N 2.007 124.846 122.820 0.030 0.000 2.599 40 A HA 0.596 4.916 4.320 -0.000 0.000 0.290 40 A C -1.442 176.093 177.584 -0.082 0.000 1.101 40 A CA -0.678 51.390 52.037 0.052 0.000 0.674 40 A CB 1.549 20.702 19.000 0.255 0.000 1.277 40 A HN 0.310 nan 8.150 nan 0.000 0.419 41 V N 1.008 120.815 119.914 -0.179 0.000 2.604 41 V HA 0.505 4.625 4.120 -0.000 0.000 0.305 41 V C -0.689 175.248 176.094 -0.261 0.000 1.043 41 V CA -0.240 61.876 62.300 -0.306 0.000 0.888 41 V CB 1.624 33.071 31.823 -0.626 0.000 0.995 41 V HN 0.670 nan 8.190 nan 0.000 0.429 42 I N 4.621 125.078 120.570 -0.189 0.000 2.355 42 I HA 0.432 4.602 4.170 -0.000 0.000 0.288 42 I C -0.934 175.146 176.117 -0.061 0.000 0.999 42 I CA -0.209 61.054 61.300 -0.062 0.000 1.163 42 I CB 1.234 39.240 38.000 0.011 0.000 1.316 42 I HN 0.395 nan 8.210 nan 0.000 0.454 43 F N 5.262 125.285 119.950 0.123 0.000 2.399 43 F HA 0.431 4.958 4.527 -0.000 0.000 0.334 43 F C 0.397 176.270 175.800 0.120 0.000 1.097 43 F CA -0.635 57.451 58.000 0.144 0.000 1.076 43 F CB 1.281 40.370 39.000 0.147 0.000 1.162 43 F HN 0.283 nan 8.300 nan 0.000 0.495 44 K N 1.737 122.344 120.400 0.345 0.000 2.274 44 K HA 0.425 4.745 4.320 -0.000 0.000 0.262 44 K C -0.244 176.465 176.600 0.182 0.000 0.961 44 K CA -0.500 55.910 56.287 0.204 0.000 0.833 44 K CB 0.993 33.577 32.500 0.140 0.000 1.102 44 K HN 0.759 nan 8.250 nan 0.000 0.436 45 T N 1.036 115.670 114.554 0.134 0.000 2.824 45 T HA 0.203 4.553 4.350 -0.000 0.000 0.277 45 T C 1.745 176.487 174.700 0.071 0.000 0.975 45 T CA -0.563 61.592 62.100 0.091 0.000 0.966 45 T CB 0.433 69.342 68.868 0.069 0.000 1.054 45 T HN 0.617 nan 8.240 nan 0.000 0.533 46 I N -0.259 120.343 120.570 0.052 0.000 2.454 46 I HA -0.037 4.133 4.170 -0.000 0.000 0.254 46 I C 1.920 178.059 176.117 0.037 0.000 1.156 46 I CA 1.211 62.537 61.300 0.043 0.000 1.433 46 I CB -0.893 37.126 38.000 0.033 0.000 1.082 46 I HN 0.513 nan 8.210 nan 0.000 0.432 47 V N -1.250 118.686 119.914 0.036 0.000 3.620 47 V HA 0.592 4.712 4.120 -0.000 0.000 0.286 47 V C 1.487 177.604 176.094 0.038 0.000 1.288 47 V CA 0.083 62.403 62.300 0.032 0.000 1.178 47 V CB -0.798 31.041 31.823 0.027 0.000 0.986 47 V HN 0.656 nan 8.190 nan 0.000 0.431 48 A N -0.553 122.296 122.820 0.047 0.000 3.172 48 A HA -0.300 4.019 4.320 -0.000 0.000 0.263 48 A C 0.829 178.449 177.584 0.060 0.000 1.215 48 A CA 1.618 53.686 52.037 0.051 0.000 1.065 48 A CB -2.317 16.706 19.000 0.040 0.000 1.148 48 A HN 0.889 nan 8.150 nan 0.000 0.904 49 K N 0.855 121.294 120.400 0.065 0.000 2.295 49 K HA 0.348 4.667 4.320 -0.000 0.000 0.270 49 K C -0.101 176.559 176.600 0.100 0.000 1.011 49 K CA 0.060 56.391 56.287 0.074 0.000 0.953 49 K CB 0.258 32.799 32.500 0.069 0.000 0.956 49 K HN 0.508 nan 8.250 nan 0.000 0.477 50 E N 4.168 124.429 120.200 0.101 0.000 2.158 50 E HA 0.327 4.677 4.350 -0.000 0.000 0.271 50 E C -0.785 175.899 176.600 0.140 0.000 0.911 50 E CA -0.578 55.895 56.400 0.122 0.000 0.767 50 E CB 1.445 31.201 29.700 0.093 0.000 1.120 50 E HN 0.454 nan 8.360 nan 0.000 0.405 51 I N 1.951 122.636 120.570 0.192 0.000 2.582 51 I HA 0.268 4.438 4.170 -0.000 0.000 0.292 51 I C -0.441 175.818 176.117 0.236 0.000 1.066 51 I CA -0.950 60.479 61.300 0.215 0.000 1.053 51 I CB 1.957 40.109 38.000 0.253 0.000 1.241 51 I HN 0.475 nan 8.210 nan 0.000 0.421 52 c N 5.010 123.744 118.600 0.225 0.000 2.499 52 c HA 0.733 5.303 4.570 -0.000 0.000 0.386 52 c C 0.697 174.995 174.090 0.346 0.000 1.293 52 c CA -0.160 56.327 56.329 0.263 0.000 1.884 52 c CB -0.403 42.264 42.510 0.261 0.000 2.509 52 c HN 0.806 nan 8.230 nan 0.000 0.566 53 A N 2.644 125.563 122.820 0.165 0.000 2.435 53 A HA 0.618 4.937 4.320 -0.000 0.000 0.304 53 A C -0.907 176.265 177.584 -0.687 0.000 1.064 53 A CA -0.390 51.602 52.037 -0.075 0.000 0.727 53 A CB 0.921 19.915 19.000 -0.010 0.000 1.284 53 A HN 0.772 nan 8.150 nan 0.000 0.415 54 D N 2.615 122.403 120.400 -1.020 0.000 2.325 54 D HA 0.317 4.956 4.640 -0.000 0.000 0.251 54 D C -1.442 174.418 176.300 -0.733 0.000 1.196 54 D CA -1.823 51.363 54.000 -1.358 0.000 0.866 54 D CB 1.210 41.414 40.800 -0.994 0.000 1.101 54 D HN 0.181 nan 8.370 nan 0.000 0.476 55 P HA -0.074 nan 4.420 nan 0.000 0.234 55 P C 0.318 177.442 177.300 -0.293 0.000 1.167 55 P CA 0.647 63.511 63.100 -0.393 0.000 0.763 55 P CB 0.236 31.760 31.700 -0.293 0.000 0.835 56 K N -0.800 119.436 120.400 -0.273 0.000 2.444 56 K HA 0.090 4.410 4.320 -0.000 0.000 0.193 56 K C 0.868 177.373 176.600 -0.158 0.000 1.024 56 K CA 0.121 56.305 56.287 -0.171 0.000 1.077 56 K CB 0.199 32.631 32.500 -0.115 0.000 0.833 56 K HN 0.283 nan 8.250 nan 0.000 0.517 57 Q N 0.935 120.593 119.800 -0.238 0.000 2.230 57 Q HA 0.116 4.455 4.340 -0.000 0.000 0.253 57 Q C 0.522 176.395 176.000 -0.210 0.000 0.919 57 Q CA -0.076 55.612 55.803 -0.192 0.000 0.908 57 Q CB 2.057 30.629 28.738 -0.276 0.000 1.245 57 Q HN -0.001 nan 8.270 nan 0.000 0.437 58 K N 3.241 123.601 120.400 -0.067 0.000 2.032 58 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 58 K C 1.841 178.438 176.600 -0.006 0.000 1.048 58 K CA 1.751 58.022 56.287 -0.028 0.000 0.927 58 K CB -0.076 32.445 32.500 0.035 0.000 0.712 58 K HN 0.781 nan 8.250 nan 0.000 0.441 59 W N 0.727 122.005 121.300 -0.037 0.000 2.350 59 W HA -0.151 4.508 4.660 -0.000 0.000 0.289 59 W C 1.208 177.711 176.519 -0.027 0.000 1.215 59 W CA 0.635 57.953 57.345 -0.045 0.000 1.236 59 W CB -0.855 28.572 29.460 -0.056 0.000 1.130 59 W HN -0.120 nan 8.180 nan 0.000 0.541 60 V N 2.045 121.532 119.914 -0.712 0.000 2.379 60 V HA -0.285 3.834 4.120 -0.000 0.000 0.245 60 V C 2.732 178.678 176.094 -0.247 0.000 1.044 60 V CA 2.360 64.273 62.300 -0.644 0.000 1.036 60 V CB -1.025 30.292 31.823 -0.843 0.000 0.664 60 V HN 0.157 nan 8.190 nan 0.000 0.453 61 Q N -0.208 119.454 119.800 -0.230 0.000 2.119 61 Q HA -0.207 4.133 4.340 -0.000 0.000 0.201 61 Q C 2.027 177.981 176.000 -0.076 0.000 0.972 61 Q CA 1.696 57.406 55.803 -0.154 0.000 0.847 61 Q CB -0.226 28.436 28.738 -0.126 0.000 0.903 61 Q HN 0.570 nan 8.270 nan 0.000 0.433 62 D N -0.084 120.299 120.400 -0.029 0.000 2.144 62 D HA -0.079 4.561 4.640 -0.000 0.000 0.200 62 D C 1.918 178.251 176.300 0.055 0.000 0.978 62 D CA 1.022 55.037 54.000 0.025 0.000 0.833 62 D CB -0.078 40.753 40.800 0.051 0.000 0.961 62 D HN 0.040 nan 8.370 nan 0.000 0.470 63 S N -0.061 115.673 115.700 0.057 0.000 2.383 63 S HA -0.045 4.424 4.470 -0.000 0.000 0.227 63 S C 2.030 176.715 174.600 0.141 0.000 1.026 63 S CA 0.631 58.876 58.200 0.076 0.000 0.981 63 S CB -0.022 63.151 63.200 -0.046 0.000 0.818 63 S HN 0.265 nan 8.310 nan 0.000 0.472 64 M N 1.225 120.830 119.600 0.009 0.000 2.117 64 M HA -0.127 4.353 4.480 -0.000 0.000 0.262 64 M C 1.555 177.865 176.300 0.017 0.000 1.065 64 M CA 1.276 56.438 55.300 -0.230 0.000 1.114 64 M CB -0.573 31.702 32.600 -0.542 0.000 1.361 64 M HN 0.143 nan 8.290 nan 0.000 0.408 65 D N -0.850 119.572 120.400 0.036 0.000 2.144 65 D HA -0.191 4.448 4.640 -0.000 0.000 0.199 65 D C 1.747 178.117 176.300 0.117 0.000 0.984 65 D CA 1.425 55.468 54.000 0.071 0.000 0.834 65 D CB -0.569 40.260 40.800 0.049 0.000 0.955 65 D HN 0.509 nan 8.370 nan 0.000 0.465 66 H N 0.025 119.125 119.070 0.049 0.000 2.387 66 H HA -0.064 4.492 4.556 -0.000 0.000 0.299 66 H C 1.779 177.158 175.328 0.084 0.000 1.090 66 H CA 1.074 57.154 56.048 0.055 0.000 1.332 66 H CB -0.072 29.715 29.762 0.041 0.000 1.386 66 H HN -0.043 nan 8.280 nan 0.000 0.516 67 L N 0.625 121.939 121.223 0.152 0.000 2.109 67 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 67 L C 1.621 178.556 176.870 0.108 0.000 1.086 67 L CA 1.436 56.365 54.840 0.148 0.000 0.760 67 L CB -0.725 41.575 42.059 0.401 0.000 0.910 67 L HN 0.377 nan 8.230 nan 0.000 0.437 68 D N -0.251 120.239 120.400 0.149 0.000 2.224 68 D HA -0.152 4.487 4.640 -0.000 0.000 0.205 68 D C 2.087 178.405 176.300 0.031 0.000 0.965 68 D CA 0.800 54.864 54.000 0.106 0.000 0.852 68 D CB 0.092 40.970 40.800 0.131 0.000 0.947 68 D HN 0.465 nan 8.370 nan 0.000 0.494 69 K N 0.654 121.054 120.400 -0.000 0.000 2.147 69 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 69 K C 0.774 177.348 176.600 -0.043 0.000 1.049 69 K CA 0.643 56.916 56.287 -0.023 0.000 0.936 69 K CB -0.148 32.331 32.500 -0.034 0.000 0.722 69 K HN 0.113 nan 8.250 nan 0.000 0.446 70 Q N 1.542 121.297 119.800 -0.075 0.000 2.373 70 Q HA 0.127 4.467 4.340 -0.000 0.000 0.255 70 Q C -0.193 175.788 176.000 -0.033 0.000 0.980 70 Q CA 0.214 55.978 55.803 -0.066 0.000 0.882 70 Q CB 1.438 30.120 28.738 -0.094 0.000 1.249 70 Q HN 0.448 nan 8.270 nan 0.000 0.438 71 T N 0.000 114.539 114.554 -0.026 0.000 3.816 71 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 71 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 71 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 71 T HN 0.000 nan 8.240 nan 0.000 0.658