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 3ifd_1_A DATA FIRST_RESID 5 DATA SEQUENCE INAPVTccYN FTNRKISVQR LASYRRITSS KcPKEAVIFK TIVAKEIcAD DATA SEQUENCE PKQKWVQDSM DHLDKQ 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 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.119 176.117 0.003 0.000 1.063 5 I CA 0.000 61.301 61.300 0.002 0.000 1.566 5 I CB 0.000 38.001 38.000 0.001 0.000 1.214 6 N N 2.181 120.883 118.700 0.003 0.000 2.214 6 N HA 0.440 5.180 4.740 0.000 0.000 0.214 6 N C 0.275 175.787 175.510 0.004 0.000 1.132 6 N CA 0.270 53.322 53.050 0.003 0.000 0.856 6 N CB 1.218 39.707 38.487 0.003 0.000 1.020 6 N HN 0.316 nan 8.380 nan 0.000 0.509 7 A N 2.354 125.176 122.820 0.003 0.000 2.440 7 A HA 0.385 4.705 4.320 0.000 0.000 0.251 7 A C -1.674 175.913 177.584 0.006 0.000 1.089 7 A CA -0.751 51.288 52.037 0.003 0.000 0.779 7 A CB -0.144 18.857 19.000 0.001 0.000 1.022 7 A HN 0.027 nan 8.150 nan 0.000 0.492 8 P HA 0.221 nan 4.420 nan 0.000 0.272 8 P C -0.704 176.604 177.300 0.013 0.000 1.223 8 P CA -0.220 62.887 63.100 0.011 0.000 0.784 8 P CB 0.812 32.519 31.700 0.012 0.000 0.923 9 V N 2.237 122.162 119.914 0.019 0.000 2.328 9 V HA 0.276 4.397 4.120 0.000 0.000 0.278 9 V C -0.489 175.624 176.094 0.031 0.000 1.021 9 V CA -0.075 62.238 62.300 0.022 0.000 0.838 9 V CB 0.888 32.727 31.823 0.027 0.000 0.999 9 V HN 0.636 nan 8.190 nan 0.000 0.447 10 T N 6.351 120.917 114.554 0.021 0.000 2.771 10 T HA 0.562 4.912 4.350 0.000 0.000 0.281 10 T C -0.455 174.243 174.700 -0.004 0.000 0.982 10 T CA -0.275 61.839 62.100 0.023 0.000 0.978 10 T CB 0.796 69.673 68.868 0.016 0.000 0.930 10 T HN 0.752 nan 8.240 nan 0.000 0.447 11 c N 1.881 120.476 118.600 -0.009 0.000 2.971 11 c HA 0.699 5.269 4.570 0.000 0.000 0.310 11 c C 0.039 174.012 174.090 -0.194 0.000 1.285 11 c CA -0.871 55.362 56.329 -0.159 0.000 1.593 11 c CB 1.367 43.687 42.510 -0.317 0.000 2.076 11 c HN 0.902 nan 8.230 nan 0.000 0.472 12 c N 0.974 119.380 118.600 -0.323 0.000 2.351 12 c HA 0.492 5.063 4.570 0.000 0.000 0.326 12 c C 0.246 174.014 174.090 -0.537 0.000 1.272 12 c CA -0.228 55.960 56.329 -0.235 0.000 1.650 12 c CB -0.423 42.052 42.510 -0.059 0.000 2.257 12 c HN 1.001 nan 8.230 nan 0.000 0.505 13 Y N 1.195 121.412 120.300 -0.139 0.000 2.430 13 Y HA 0.238 4.788 4.550 0.000 0.000 0.248 13 Y C 0.976 176.734 175.900 -0.236 0.000 1.108 13 Y CA 0.040 58.036 58.100 -0.172 0.000 1.264 13 Y CB 0.232 38.636 38.460 -0.094 0.000 1.172 13 Y HN 0.663 nan 8.280 nan 0.000 0.520 14 N N -0.900 117.723 118.700 -0.128 0.000 2.525 14 N HA 0.435 5.175 4.740 0.000 0.000 0.270 14 N C -1.836 173.584 175.510 -0.150 0.000 1.321 14 N CA -0.573 52.377 53.050 -0.167 0.000 0.797 14 N CB 1.384 39.868 38.487 -0.005 0.000 1.529 14 N HN -0.141 nan 8.380 nan 0.000 0.491 15 F N 0.041 120.030 119.950 0.064 0.000 2.495 15 F HA 0.356 4.883 4.527 0.000 0.000 0.327 15 F C 1.003 176.872 175.800 0.115 0.000 1.103 15 F CA -1.053 56.994 58.000 0.078 0.000 0.949 15 F CB 2.080 41.117 39.000 0.061 0.000 1.142 15 F HN 0.237 nan 8.300 nan 0.000 0.457 16 T N 1.723 116.499 114.554 0.370 0.000 2.939 16 T HA -0.047 4.303 4.350 0.000 0.000 0.319 16 T C 0.803 175.669 174.700 0.277 0.000 1.082 16 T CA 0.044 62.318 62.100 0.289 0.000 1.133 16 T CB 0.189 69.241 68.868 0.308 0.000 1.019 16 T HN 0.567 nan 8.240 nan 0.000 0.548 17 N N 3.092 121.898 118.700 0.177 0.000 2.236 17 N HA 0.155 4.895 4.740 0.000 0.000 0.196 17 N C 0.275 175.814 175.510 0.049 0.000 1.114 17 N CA 0.048 53.176 53.050 0.131 0.000 0.859 17 N CB 0.439 38.980 38.487 0.090 0.000 0.982 17 N HN 0.494 nan 8.380 nan 0.000 0.493 18 R N 0.588 121.088 120.500 0.001 0.000 2.740 18 R HA 0.293 4.634 4.340 0.000 0.000 0.282 18 R C -0.402 175.607 176.300 -0.484 0.000 0.969 18 R CA -0.629 55.366 56.100 -0.176 0.000 0.918 18 R CB 2.017 32.241 30.300 -0.127 0.000 1.175 18 R HN -0.164 nan 8.270 nan 0.000 0.464 19 K N 3.656 123.572 120.400 -0.808 0.000 2.349 19 K HA 0.200 4.520 4.320 0.000 0.000 0.288 19 K C -0.603 175.465 176.600 -0.887 0.000 1.058 19 K CA -0.180 55.216 56.287 -1.486 0.000 0.953 19 K CB 0.448 32.297 32.500 -1.085 0.000 0.997 19 K HN 0.470 nan 8.250 nan 0.000 0.477 20 I N 3.373 123.405 120.570 -0.898 0.000 2.371 20 I HA 0.024 4.194 4.170 0.000 0.000 0.290 20 I C 0.373 176.302 176.117 -0.313 0.000 1.028 20 I CA -0.375 60.698 61.300 -0.378 0.000 1.345 20 I CB 1.439 39.337 38.000 -0.170 0.000 1.407 20 I HN 0.522 nan 8.210 nan 0.000 0.501 21 S N 4.777 120.340 115.700 -0.227 0.000 2.563 21 S HA -0.035 4.435 4.470 0.000 0.000 0.294 21 S C 1.606 176.102 174.600 -0.172 0.000 1.279 21 S CA -0.558 57.534 58.200 -0.181 0.000 1.069 21 S CB 0.899 64.020 63.200 -0.131 0.000 0.828 21 S HN 0.634 nan 8.310 nan 0.000 0.497 22 V N 2.004 121.794 119.914 -0.207 0.000 2.794 22 V HA -0.250 3.870 4.120 0.000 0.000 0.260 22 V C 1.664 177.666 176.094 -0.154 0.000 1.103 22 V CA 1.542 63.683 62.300 -0.265 0.000 1.125 22 V CB -1.049 30.423 31.823 -0.585 0.000 0.702 22 V HN 0.741 nan 8.190 nan 0.000 0.494 23 Q N 0.604 120.339 119.800 -0.109 0.000 2.230 23 Q HA 0.062 4.402 4.340 0.000 0.000 0.202 23 Q C 2.322 178.306 176.000 -0.026 0.000 0.963 23 Q CA 1.281 57.056 55.803 -0.047 0.000 0.866 23 Q CB -0.280 28.432 28.738 -0.043 0.000 0.931 23 Q HN 0.653 nan 8.270 nan 0.000 0.452 24 R N -0.306 120.168 120.500 -0.043 0.000 2.297 24 R HA 0.185 4.526 4.340 0.000 0.000 0.197 24 R C -0.172 176.130 176.300 0.004 0.000 0.943 24 R CA 0.098 56.186 56.100 -0.020 0.000 1.038 24 R CB 0.204 30.484 30.300 -0.034 0.000 0.957 24 R HN 0.175 nan 8.270 nan 0.000 0.484 25 L N 0.053 121.277 121.223 0.001 0.000 2.289 25 L HA 0.336 4.676 4.340 0.000 0.000 0.285 25 L C 0.871 177.799 176.870 0.097 0.000 1.049 25 L CA -0.415 54.454 54.840 0.048 0.000 0.804 25 L CB 1.693 43.753 42.059 0.001 0.000 1.195 25 L HN 0.004 nan 8.230 nan 0.000 0.428 26 A N 2.219 125.112 122.820 0.123 0.000 1.938 26 A HA 0.302 4.622 4.320 0.000 0.000 0.207 26 A C 0.852 178.519 177.584 0.139 0.000 1.292 26 A CA 0.866 52.970 52.037 0.112 0.000 0.700 26 A CB 0.203 19.254 19.000 0.084 0.000 0.947 26 A HN 0.709 nan 8.150 nan 0.000 0.476 27 S N -2.505 113.299 115.700 0.174 0.000 2.819 27 S HA 0.731 5.201 4.470 0.000 0.000 0.299 27 S C -0.800 173.990 174.600 0.316 0.000 1.192 27 S CA -0.133 58.165 58.200 0.164 0.000 0.847 27 S CB 0.945 64.161 63.200 0.027 0.000 1.224 27 S HN 1.335 nan 8.310 nan 0.000 0.537 28 Y N -1.200 119.168 120.300 0.112 0.000 2.638 28 Y HA 0.851 5.403 4.550 0.003 0.000 0.335 28 Y C -0.955 174.912 175.900 -0.055 0.000 1.155 28 Y CA -1.221 56.879 58.100 0.000 0.000 1.046 28 Y CB 1.055 39.431 38.460 -0.141 0.000 1.303 28 Y HN 1.115 nan 8.280 nan 0.000 0.460 29 R N 1.323 121.822 120.500 -0.002 0.000 2.808 29 R HA 0.699 5.039 4.340 0.000 0.000 0.272 29 R C -1.502 174.837 176.300 0.066 0.000 0.995 29 R CA -1.213 54.867 56.100 -0.034 0.000 0.917 29 R CB 2.248 32.502 30.300 -0.076 0.000 1.217 29 R HN 0.873 nan 8.270 nan 0.000 0.471 30 R N 1.188 121.718 120.500 0.050 0.000 2.428 30 R HA 0.417 4.757 4.340 0.000 0.000 0.294 30 R C -0.230 176.059 176.300 -0.018 0.000 1.000 30 R CA -0.885 55.215 56.100 0.001 0.000 0.960 30 R CB 1.067 31.371 30.300 0.007 0.000 1.076 30 R HN 0.412 nan 8.270 nan 0.000 0.475 31 I N 2.941 123.494 120.570 -0.028 0.000 2.315 31 I HA 0.111 4.282 4.170 0.000 0.000 0.291 31 I C 1.310 177.412 176.117 -0.025 0.000 1.006 31 I CA 0.088 61.373 61.300 -0.025 0.000 1.265 31 I CB 1.260 39.243 38.000 -0.028 0.000 1.387 31 I HN 0.788 nan 8.210 nan 0.000 0.475 32 T N 0.212 114.753 114.554 -0.022 0.000 3.016 32 T HA 0.083 4.433 4.350 0.000 0.000 0.271 32 T C 0.826 175.514 174.700 -0.019 0.000 0.968 32 T CA -0.244 61.844 62.100 -0.020 0.000 0.891 32 T CB 0.152 69.010 68.868 -0.017 0.000 1.149 32 T HN 0.422 nan 8.240 nan 0.000 0.524 33 S N 2.349 118.037 115.700 -0.021 0.000 2.558 33 S HA 0.153 4.623 4.470 0.000 0.000 0.288 33 S C 1.589 176.178 174.600 -0.019 0.000 1.318 33 S CA 0.184 58.373 58.200 -0.017 0.000 1.056 33 S CB 0.479 63.669 63.200 -0.016 0.000 0.853 33 S HN 0.591 nan 8.310 nan 0.000 0.505 34 S N 3.768 119.461 115.700 -0.012 0.000 2.561 34 S HA 0.045 4.515 4.470 0.000 0.000 0.225 34 S C 1.197 175.793 174.600 -0.006 0.000 0.977 34 S CA 0.233 58.428 58.200 -0.010 0.000 0.926 34 S CB -0.220 62.977 63.200 -0.005 0.000 0.769 34 S HN 0.807 nan 8.310 nan 0.000 0.533 35 K N 0.282 120.679 120.400 -0.005 0.000 2.288 35 K HA 0.128 4.448 4.320 0.000 0.000 0.201 35 K C 0.357 176.958 176.600 0.002 0.000 1.048 35 K CA 0.287 56.577 56.287 0.006 0.000 0.956 35 K CB -0.270 32.236 32.500 0.011 0.000 0.746 35 K HN 0.386 nan 8.250 nan 0.000 0.461 36 c N 1.809 120.389 118.600 -0.034 0.000 2.398 36 c HA 0.184 4.755 4.570 0.000 0.000 0.364 36 c C -0.682 173.353 174.090 -0.090 0.000 1.219 36 c CA -1.657 54.612 56.329 -0.099 0.000 2.312 36 c CB 1.194 43.616 42.510 -0.147 0.000 2.428 36 c HN 0.308 nan 8.230 nan 0.000 0.564 37 P HA -0.094 nan 4.420 nan 0.000 0.218 37 P C -0.035 177.220 177.300 -0.075 0.000 1.149 37 P CA 1.632 64.684 63.100 -0.080 0.000 0.817 37 P CB 0.189 31.837 31.700 -0.086 0.000 0.785 38 K N -1.548 118.790 120.400 -0.102 0.000 2.578 38 K HA 0.368 4.688 4.320 0.000 0.000 0.287 38 K C -0.974 175.626 176.600 0.001 0.000 1.010 38 K CA -0.926 55.345 56.287 -0.027 0.000 0.889 38 K CB 1.232 33.744 32.500 0.020 0.000 1.514 38 K HN -0.245 nan 8.250 nan 0.000 0.424 39 E N 0.202 120.422 120.200 0.034 0.000 2.384 39 E HA 0.361 4.711 4.350 0.000 0.000 0.266 39 E C -0.647 176.005 176.600 0.087 0.000 1.012 39 E CA -0.136 56.279 56.400 0.026 0.000 0.901 39 E CB 1.226 30.922 29.700 -0.006 0.000 0.967 39 E HN 0.577 nan 8.360 nan 0.000 0.435 40 A N 2.511 125.354 122.820 0.039 0.000 2.569 40 A HA 0.611 4.932 4.320 0.000 0.000 0.290 40 A C -1.178 176.345 177.584 -0.101 0.000 1.136 40 A CA -0.668 51.402 52.037 0.055 0.000 0.710 40 A CB 1.585 20.733 19.000 0.247 0.000 1.303 40 A HN 0.338 nan 8.150 nan 0.000 0.413 41 V N 0.933 120.719 119.914 -0.214 0.000 2.555 41 V HA 0.488 4.609 4.120 0.000 0.000 0.302 41 V C -0.685 175.246 176.094 -0.272 0.000 1.038 41 V CA -0.192 61.895 62.300 -0.354 0.000 0.887 41 V CB 1.456 32.853 31.823 -0.709 0.000 0.991 41 V HN 0.636 nan 8.190 nan 0.000 0.434 42 I N 4.731 125.176 120.570 -0.208 0.000 2.390 42 I HA 0.414 4.584 4.170 0.000 0.000 0.283 42 I C -0.556 175.507 176.117 -0.089 0.000 1.016 42 I CA -0.090 61.158 61.300 -0.087 0.000 1.151 42 I CB 0.912 38.915 38.000 0.005 0.000 1.293 42 I HN 0.404 nan 8.210 nan 0.000 0.458 43 F N 5.143 125.165 119.950 0.120 0.000 2.389 43 F HA 0.362 4.889 4.527 -0.001 0.000 0.337 43 F C 0.689 176.561 175.800 0.121 0.000 1.112 43 F CA -0.247 57.841 58.000 0.146 0.000 1.192 43 F CB 0.888 39.974 39.000 0.144 0.000 1.185 43 F HN 0.351 nan 8.300 nan 0.000 0.552 44 K N 1.525 122.119 120.400 0.325 0.000 2.292 44 K HA 0.352 4.672 4.320 0.000 0.000 0.257 44 K C -0.369 176.338 176.600 0.177 0.000 0.940 44 K CA -0.656 55.750 56.287 0.197 0.000 0.811 44 K CB 1.321 33.899 32.500 0.131 0.000 1.120 44 K HN 0.769 nan 8.250 nan 0.000 0.428 45 T N 0.434 115.066 114.554 0.131 0.000 2.824 45 T HA 0.212 4.562 4.350 0.000 0.000 0.277 45 T C 1.548 176.290 174.700 0.071 0.000 0.975 45 T CA -0.743 61.413 62.100 0.093 0.000 0.966 45 T CB 0.439 69.350 68.868 0.072 0.000 1.054 45 T HN 0.648 nan 8.240 nan 0.000 0.533 46 I N -1.255 119.346 120.570 0.052 0.000 3.456 46 I HA 0.166 4.336 4.170 0.000 0.000 0.291 46 I C 0.513 176.650 176.117 0.035 0.000 1.307 46 I CA 0.290 61.615 61.300 0.042 0.000 1.333 46 I CB -0.348 37.671 38.000 0.032 0.000 1.032 46 I HN 0.314 nan 8.210 nan 0.000 0.506 47 V N 1.474 121.411 119.914 0.038 0.000 3.253 47 V HA 0.452 4.572 4.120 0.000 0.000 0.320 47 V C 1.435 177.552 176.094 0.039 0.000 1.442 47 V CA 0.294 62.614 62.300 0.033 0.000 1.097 47 V CB -0.126 31.714 31.823 0.028 0.000 1.008 47 V HN 0.622 nan 8.190 nan 0.000 0.463 48 A N 0.337 123.185 122.820 0.047 0.000 2.847 48 A HA -0.278 4.042 4.320 0.000 0.000 0.263 48 A C 0.709 178.327 177.584 0.057 0.000 1.391 48 A CA 1.604 53.672 52.037 0.051 0.000 0.866 48 A CB -1.693 17.331 19.000 0.039 0.000 1.057 48 A HN 0.548 nan 8.150 nan 0.000 0.673 49 K N 0.584 121.023 120.400 0.065 0.000 2.218 49 K HA 0.384 4.705 4.320 0.000 0.000 0.276 49 K C -0.186 176.472 176.600 0.098 0.000 1.022 49 K CA -0.277 56.053 56.287 0.072 0.000 0.946 49 K CB 0.369 32.910 32.500 0.067 0.000 1.000 49 K HN 0.545 nan 8.250 nan 0.000 0.468 50 E N 4.456 124.715 120.200 0.097 0.000 2.145 50 E HA 0.304 4.654 4.350 0.000 0.000 0.270 50 E C -0.800 175.881 176.600 0.134 0.000 0.906 50 E CA -0.567 55.902 56.400 0.116 0.000 0.761 50 E CB 1.484 31.237 29.700 0.089 0.000 1.116 50 E HN 0.443 nan 8.360 nan 0.000 0.408 51 I N 2.547 123.227 120.570 0.183 0.000 2.447 51 I HA 0.226 4.396 4.170 0.000 0.000 0.287 51 I C -0.347 175.905 176.117 0.226 0.000 1.023 51 I CA -0.849 60.578 61.300 0.213 0.000 1.083 51 I CB 1.581 39.735 38.000 0.257 0.000 1.245 51 I HN 0.483 nan 8.210 nan 0.000 0.434 52 c N 5.510 124.235 118.600 0.208 0.000 2.632 52 c HA 0.672 5.242 4.570 0.000 0.000 0.415 52 c C 0.806 175.090 174.090 0.323 0.000 1.332 52 c CA -0.135 56.339 56.329 0.242 0.000 1.874 52 c CB -0.804 41.857 42.510 0.251 0.000 2.596 52 c HN 0.828 nan 8.230 nan 0.000 0.590 53 A N 2.712 125.615 122.820 0.138 0.000 2.475 53 A HA 0.579 4.900 4.320 0.000 0.000 0.301 53 A C -0.809 176.304 177.584 -0.786 0.000 1.059 53 A CA -0.393 51.580 52.037 -0.108 0.000 0.710 53 A CB 0.815 19.816 19.000 0.001 0.000 1.288 53 A HN 0.762 nan 8.150 nan 0.000 0.408 54 D N 2.660 122.421 120.400 -1.066 0.000 2.363 54 D HA 0.243 4.884 4.640 0.000 0.000 0.263 54 D C -1.482 174.368 176.300 -0.749 0.000 1.258 54 D CA -1.557 51.620 54.000 -1.370 0.000 0.907 54 D CB 1.123 41.470 40.800 -0.755 0.000 1.107 54 D HN 0.124 nan 8.370 nan 0.000 0.495 55 P HA -0.104 nan 4.420 nan 0.000 0.222 55 P C 0.680 177.798 177.300 -0.303 0.000 1.147 55 P CA 1.063 63.922 63.100 -0.401 0.000 0.790 55 P CB 0.227 31.759 31.700 -0.280 0.000 0.780 56 K N -0.895 119.344 120.400 -0.267 0.000 2.418 56 K HA 0.017 4.337 4.320 0.000 0.000 0.195 56 K C 0.907 177.409 176.600 -0.163 0.000 1.035 56 K CA 0.282 56.467 56.287 -0.170 0.000 1.003 56 K CB -0.048 32.387 32.500 -0.108 0.000 0.793 56 K HN 0.369 nan 8.250 nan 0.000 0.494 57 Q N 1.215 120.873 119.800 -0.236 0.000 2.288 57 Q HA 0.044 4.384 4.340 0.000 0.000 0.254 57 Q C 0.797 176.670 176.000 -0.211 0.000 0.932 57 Q CA -0.007 55.678 55.803 -0.197 0.000 0.902 57 Q CB 1.499 30.092 28.738 -0.242 0.000 1.203 57 Q HN 0.036 nan 8.270 nan 0.000 0.415 58 K N 3.744 124.100 120.400 -0.074 0.000 2.103 58 K HA -0.168 4.152 4.320 0.000 0.000 0.207 58 K C 1.732 178.330 176.600 -0.004 0.000 1.048 58 K CA 1.700 57.968 56.287 -0.032 0.000 0.930 58 K CB -0.064 32.450 32.500 0.024 0.000 0.716 58 K HN 0.840 nan 8.250 nan 0.000 0.444 59 W N 0.556 121.837 121.300 -0.031 0.000 2.363 59 W HA -0.149 4.511 4.660 -0.001 0.000 0.296 59 W C 1.270 177.773 176.519 -0.026 0.000 1.212 59 W CA 0.675 57.996 57.345 -0.040 0.000 1.260 59 W CB -0.781 28.648 29.460 -0.051 0.000 1.131 59 W HN -0.126 nan 8.180 nan 0.000 0.530 60 V N 2.513 121.835 119.914 -0.986 0.000 2.261 60 V HA -0.349 3.771 4.120 0.000 0.000 0.246 60 V C 2.812 178.720 176.094 -0.310 0.000 1.047 60 V CA 2.711 64.490 62.300 -0.868 0.000 1.015 60 V CB -1.255 30.021 31.823 -0.911 0.000 0.642 60 V HN 0.203 nan 8.190 nan 0.000 0.446 61 Q N -0.299 119.337 119.800 -0.275 0.000 2.096 61 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 61 Q C 2.050 177.998 176.000 -0.087 0.000 0.982 61 Q CA 1.821 57.518 55.803 -0.175 0.000 0.850 61 Q CB -0.326 28.329 28.738 -0.140 0.000 0.901 61 Q HN 0.604 nan 8.270 nan 0.000 0.422 62 D N 0.001 120.379 120.400 -0.037 0.000 2.144 62 D HA -0.086 4.554 4.640 0.000 0.000 0.199 62 D C 1.952 178.290 176.300 0.063 0.000 0.984 62 D CA 1.123 55.141 54.000 0.030 0.000 0.834 62 D CB -0.090 40.748 40.800 0.064 0.000 0.955 62 D HN 0.078 nan 8.370 nan 0.000 0.465 63 S N 0.004 115.732 115.700 0.046 0.000 2.387 63 S HA -0.038 4.432 4.470 0.000 0.000 0.226 63 S C 2.061 176.738 174.600 0.129 0.000 1.026 63 S CA 0.624 58.853 58.200 0.050 0.000 0.972 63 S CB -0.035 63.093 63.200 -0.120 0.000 0.814 63 S HN 0.269 nan 8.310 nan 0.000 0.477 64 M N 1.331 120.949 119.600 0.030 0.000 2.117 64 M HA -0.123 4.357 4.480 0.000 0.000 0.262 64 M C 1.637 177.971 176.300 0.057 0.000 1.065 64 M CA 1.246 56.443 55.300 -0.172 0.000 1.114 64 M CB -0.622 31.612 32.600 -0.610 0.000 1.361 64 M HN 0.127 nan 8.290 nan 0.000 0.408 65 D N -0.465 119.961 120.400 0.042 0.000 2.123 65 D HA -0.203 4.437 4.640 0.000 0.000 0.196 65 D C 1.907 178.274 176.300 0.111 0.000 0.992 65 D CA 1.188 55.230 54.000 0.072 0.000 0.833 65 D CB -0.538 40.290 40.800 0.048 0.000 0.954 65 D HN 0.417 nan 8.370 nan 0.000 0.455 66 H N 0.589 119.692 119.070 0.054 0.000 2.321 66 H HA -0.034 4.522 4.556 0.000 0.000 0.300 66 H C 2.280 177.660 175.328 0.088 0.000 1.087 66 H CA 0.957 57.041 56.048 0.059 0.000 1.319 66 H CB -0.200 29.590 29.762 0.046 0.000 1.379 66 H HN 0.135 nan 8.280 nan 0.000 0.501 67 L N 0.383 121.771 121.223 0.275 0.000 2.141 67 L HA -0.149 4.192 4.340 0.000 0.000 0.209 67 L C 2.183 179.159 176.870 0.178 0.000 1.094 67 L CA 0.962 55.960 54.840 0.262 0.000 0.763 67 L CB -0.316 41.998 42.059 0.425 0.000 0.908 67 L HN 0.172 nan 8.230 nan 0.000 0.437 68 D N 0.252 120.763 120.400 0.185 0.000 2.178 68 D HA -0.130 4.511 4.640 0.000 0.000 0.201 68 D C 1.951 178.272 176.300 0.037 0.000 0.980 68 D CA 1.214 55.283 54.000 0.116 0.000 0.842 68 D CB 0.184 41.054 40.800 0.117 0.000 0.948 68 D HN 0.373 nan 8.370 nan 0.000 0.472 69 K N 0.140 120.535 120.400 -0.008 0.000 2.312 69 K HA 0.230 4.550 4.320 0.000 0.000 0.223 69 K C 1.582 178.119 176.600 -0.104 0.000 1.043 69 K CA 0.350 56.601 56.287 -0.060 0.000 0.981 69 K CB -0.751 31.697 32.500 -0.087 0.000 1.142 69 K HN 0.018 nan 8.250 nan 0.000 0.463 70 Q N 0.000 119.651 119.800 -0.248 0.000 2.315 70 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 70 Q CA 0.000 55.642 55.803 -0.269 0.000 1.022 70 Q CB 0.000 28.340 28.738 -0.663 0.000 1.108 70 Q HN 0.000 nan 8.270 nan 0.000 0.481