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 3efx_1_K DATA FIRST_RESID 1 DATA SEQUENCE APQNITELcS EYHNTQIYTI NDKILSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EXXXXXXXXX XKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPNSIAAIS DATA SEQUENCE MA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 P HA 0.290 nan 4.420 nan 0.000 0.267 2 P C 0.064 177.364 177.300 -0.000 0.000 1.200 2 P CA 0.012 63.113 63.100 0.002 0.000 0.772 2 P CB 0.417 32.123 31.700 0.010 0.000 0.855 3 Q N 0.657 120.454 119.800 -0.004 0.000 2.319 3 Q HA 0.091 4.431 4.340 0.000 0.000 0.209 3 Q C -0.019 175.976 176.000 -0.008 0.000 0.884 3 Q CA 0.234 56.034 55.803 -0.006 0.000 0.938 3 Q CB 0.091 28.826 28.738 -0.006 0.000 1.098 3 Q HN 0.653 nan 8.270 nan 0.000 0.517 4 N N -1.551 117.143 118.700 -0.011 0.000 3.020 4 N HA 0.147 4.887 4.740 0.000 0.000 0.248 4 N C -0.056 175.442 175.510 -0.020 0.000 1.480 4 N CA -0.704 52.337 53.050 -0.016 0.000 0.874 4 N CB 0.254 38.730 38.487 -0.018 0.000 1.433 4 N HN -0.089 nan 8.380 nan 0.000 0.530 5 I N -0.501 120.051 120.570 -0.030 0.000 2.394 5 I HA -0.201 3.969 4.170 0.000 0.000 0.251 5 I C 0.987 177.077 176.117 -0.045 0.000 1.136 5 I CA 1.496 62.770 61.300 -0.044 0.000 1.425 5 I CB -0.098 37.867 38.000 -0.059 0.000 1.079 5 I HN 0.709 nan 8.210 nan 0.000 0.425 6 T N 0.525 115.057 114.554 -0.038 0.000 2.701 6 T HA -0.184 4.167 4.350 0.000 0.000 0.263 6 T C 1.640 176.326 174.700 -0.024 0.000 1.040 6 T CA 1.663 63.742 62.100 -0.036 0.000 1.147 6 T CB -0.250 68.598 68.868 -0.033 0.000 0.865 6 T HN 0.446 nan 8.240 nan 0.000 0.426 7 E N 0.697 120.887 120.200 -0.017 0.000 2.130 7 E HA -0.125 4.226 4.350 0.000 0.000 0.196 7 E C 2.192 178.794 176.600 0.003 0.000 0.998 7 E CA 0.873 57.267 56.400 -0.010 0.000 0.806 7 E CB -0.287 29.407 29.700 -0.010 0.000 0.738 7 E HN 0.349 nan 8.360 nan 0.000 0.459 8 L N 0.297 121.526 121.223 0.011 0.000 2.056 8 L HA -0.170 4.171 4.340 0.000 0.000 0.207 8 L C 2.533 179.463 176.870 0.101 0.000 1.078 8 L CA 1.148 56.020 54.840 0.054 0.000 0.749 8 L CB -0.233 41.845 42.059 0.033 0.000 0.901 8 L HN 0.258 nan 8.230 nan 0.000 0.433 9 c N -0.648 117.963 118.600 0.019 0.000 2.425 9 c HA -0.153 4.417 4.570 0.000 0.000 0.277 9 c C 3.066 177.193 174.090 0.061 0.000 1.280 9 c CA 1.383 57.711 56.329 -0.002 0.000 1.744 9 c CB -0.805 41.658 42.510 -0.078 0.000 1.989 9 c HN 0.659 nan 8.230 nan 0.000 0.491 10 S N 0.253 115.967 115.700 0.023 0.000 2.420 10 S HA -0.196 4.274 4.470 0.000 0.000 0.237 10 S C 1.472 176.056 174.600 -0.028 0.000 1.023 10 S CA 1.423 59.625 58.200 0.003 0.000 0.991 10 S CB -0.452 62.741 63.200 -0.012 0.000 0.792 10 S HN 0.730 nan 8.310 nan 0.000 0.488 11 E N -0.718 119.452 120.200 -0.049 0.000 2.478 11 E HA -0.011 4.339 4.350 0.000 0.000 0.198 11 E C -0.642 175.627 176.600 -0.553 0.000 1.046 11 E CA 0.482 56.711 56.400 -0.285 0.000 0.870 11 E CB 0.126 29.596 29.700 -0.383 0.000 0.818 11 E HN 0.541 nan 8.360 nan 0.000 0.527 12 Y N -0.349 119.871 120.300 -0.132 0.000 2.485 12 Y HA 0.244 4.794 4.550 0.000 0.000 0.345 12 Y C 0.511 176.355 175.900 -0.095 0.000 0.998 12 Y CA -1.191 56.832 58.100 -0.128 0.000 1.059 12 Y CB 0.995 39.461 38.460 0.010 0.000 1.234 12 Y HN -0.041 nan 8.280 nan 0.000 0.461 13 H N 2.128 121.373 119.070 0.292 0.000 2.562 13 H HA 0.176 4.733 4.556 0.001 0.000 0.352 13 H C 0.066 175.581 175.328 0.311 0.000 1.125 13 H CA -0.097 56.084 56.048 0.223 0.000 1.379 13 H CB 0.677 30.538 29.762 0.166 0.000 1.464 13 H HN 0.700 nan 8.280 nan 0.000 0.563 14 N N 0.322 119.234 118.700 0.354 0.000 2.780 14 N HA -0.156 4.585 4.740 0.000 0.000 0.248 14 N C -0.390 175.306 175.510 0.311 0.000 1.102 14 N CA 1.154 54.395 53.050 0.318 0.000 0.697 14 N CB -1.331 37.364 38.487 0.346 0.000 1.028 14 N HN 0.806 nan 8.380 nan 0.000 0.554 15 T N -2.286 112.367 114.554 0.165 0.000 2.907 15 T HA 0.681 5.032 4.350 0.000 0.000 0.292 15 T C -0.163 174.544 174.700 0.011 0.000 1.043 15 T CA -0.789 61.310 62.100 -0.002 0.000 1.003 15 T CB 3.173 71.925 68.868 -0.193 0.000 1.084 15 T HN 0.298 nan 8.240 nan 0.000 0.483 16 Q N 1.142 120.937 119.800 -0.010 0.000 2.553 16 Q HA 0.604 4.944 4.340 0.000 0.000 0.293 16 Q C -1.533 174.438 176.000 -0.048 0.000 1.038 16 Q CA -1.272 54.512 55.803 -0.031 0.000 0.777 16 Q CB 1.650 30.363 28.738 -0.041 0.000 1.487 16 Q HN 0.564 nan 8.270 nan 0.000 0.426 17 I N 1.834 122.351 120.570 -0.090 0.000 2.353 17 I HA 0.307 4.478 4.170 0.000 0.000 0.293 17 I C -0.965 175.078 176.117 -0.124 0.000 0.992 17 I CA -0.587 60.665 61.300 -0.081 0.000 1.268 17 I CB 0.592 38.542 38.000 -0.083 0.000 1.387 17 I HN 0.637 nan 8.210 nan 0.000 0.478 18 Y N 3.743 123.986 120.300 -0.095 0.000 2.331 18 Y HA 0.232 4.782 4.550 0.000 0.000 0.338 18 Y C 0.742 176.576 175.900 -0.111 0.000 0.976 18 Y CA -0.330 57.732 58.100 -0.064 0.000 1.137 18 Y CB 1.563 40.019 38.460 -0.007 0.000 1.172 18 Y HN 0.407 nan 8.280 nan 0.000 0.478 19 T N 5.777 120.340 114.554 0.015 0.000 2.723 19 T HA 0.227 4.578 4.350 0.000 0.000 0.297 19 T C 1.152 175.833 174.700 -0.032 0.000 0.925 19 T CA -0.146 61.938 62.100 -0.026 0.000 1.030 19 T CB 0.308 69.154 68.868 -0.037 0.000 0.905 19 T HN 0.500 nan 8.240 nan 0.000 0.502 20 I N 1.946 122.453 120.570 -0.104 0.000 2.685 20 I HA 0.086 4.256 4.170 0.000 0.000 0.251 20 I C 0.978 177.018 176.117 -0.129 0.000 1.102 20 I CA 0.308 61.482 61.300 -0.209 0.000 1.442 20 I CB -0.685 37.007 38.000 -0.512 0.000 1.194 20 I HN 0.599 nan 8.210 nan 0.000 0.448 21 N N 3.054 121.703 118.700 -0.086 0.000 2.699 21 N HA -0.213 4.528 4.740 0.000 0.000 0.256 21 N C -0.460 175.050 175.510 -0.000 0.000 0.993 21 N CA 1.164 54.195 53.050 -0.031 0.000 0.759 21 N CB -0.859 37.616 38.487 -0.019 0.000 0.906 21 N HN 0.528 nan 8.380 nan 0.000 0.541 22 D N -0.468 119.946 120.400 0.023 0.000 2.623 22 D HA 0.236 4.876 4.640 0.000 0.000 0.241 22 D C -0.746 175.696 176.300 0.238 0.000 1.241 22 D CA -0.700 53.368 54.000 0.113 0.000 0.788 22 D CB 1.108 41.990 40.800 0.136 0.000 1.413 22 D HN 0.198 nan 8.370 nan 0.000 0.429 23 K N 1.367 121.896 120.400 0.216 0.000 2.219 23 K HA 0.434 4.754 4.320 0.000 0.000 0.258 23 K C 0.081 176.857 176.600 0.294 0.000 1.008 23 K CA -0.525 55.888 56.287 0.210 0.000 0.928 23 K CB 0.762 33.313 32.500 0.084 0.000 0.983 23 K HN 0.371 nan 8.250 nan 0.000 0.484 24 I N 2.989 123.662 120.570 0.172 0.000 2.618 24 I HA -0.119 4.051 4.170 0.000 0.000 0.284 24 I C 1.272 177.421 176.117 0.055 0.000 1.146 24 I CA -0.265 60.977 61.300 -0.097 0.000 1.425 24 I CB 0.594 38.595 38.000 0.001 0.000 1.383 24 I HN 0.680 nan 8.210 nan 0.000 0.562 25 L N 5.940 127.117 121.223 -0.077 0.000 2.068 25 L HA 0.045 4.385 4.340 0.000 0.000 0.204 25 L C 0.937 177.884 176.870 0.128 0.000 1.076 25 L CA 1.357 56.232 54.840 0.058 0.000 0.753 25 L CB -0.006 42.062 42.059 0.016 0.000 0.910 25 L HN 0.772 nan 8.230 nan 0.000 0.439 26 S N -2.113 113.561 115.700 -0.044 0.000 2.540 26 S HA 0.418 4.888 4.470 0.000 0.000 0.275 26 S C -1.256 173.154 174.600 -0.317 0.000 1.123 26 S CA -0.631 57.462 58.200 -0.178 0.000 0.907 26 S CB 1.159 64.279 63.200 -0.133 0.000 1.081 26 S HN 0.154 nan 8.310 nan 0.000 0.476 27 Y N 1.871 121.738 120.300 -0.722 0.000 2.341 27 Y HA 0.653 5.204 4.550 0.001 0.000 0.338 27 Y C -0.729 174.966 175.900 -0.342 0.000 0.965 27 Y CA -0.106 57.676 58.100 -0.531 0.000 1.108 27 Y CB 2.046 40.100 38.460 -0.677 0.000 1.180 27 Y HN 0.858 nan 8.280 nan 0.000 0.458 28 T N 6.639 120.713 114.554 -0.799 0.000 2.861 28 T HA 0.423 4.773 4.350 0.000 0.000 0.287 28 T C -1.355 172.919 174.700 -0.710 0.000 1.003 28 T CA -0.864 60.903 62.100 -0.555 0.000 0.977 28 T CB 1.430 70.108 68.868 -0.317 0.000 0.996 28 T HN 0.739 nan 8.240 nan 0.000 0.448 29 E N 0.854 120.804 120.200 -0.416 0.000 2.383 29 E HA 0.678 5.029 4.350 0.000 0.000 0.275 29 E C -1.521 175.008 176.600 -0.119 0.000 0.918 29 E CA -0.859 55.384 56.400 -0.263 0.000 0.764 29 E CB 2.090 31.700 29.700 -0.149 0.000 1.252 29 E HN 0.449 nan 8.360 nan 0.000 0.449 30 S N 2.078 117.729 115.700 -0.082 0.000 2.538 30 S HA 0.374 4.844 4.470 0.000 0.000 0.288 30 S C -0.125 174.458 174.600 -0.028 0.000 1.108 30 S CA -0.786 57.382 58.200 -0.053 0.000 0.971 30 S CB 0.981 64.145 63.200 -0.059 0.000 1.041 30 S HN 0.608 nan 8.310 nan 0.000 0.483 31 L N 2.905 124.118 121.223 -0.018 0.000 2.667 31 L HA 0.725 5.066 4.340 0.000 0.000 0.232 31 L C 0.763 177.626 176.870 -0.011 0.000 1.138 31 L CA -0.206 54.629 54.840 -0.009 0.000 0.921 31 L CB -0.522 41.536 42.059 -0.003 0.000 1.180 31 L HN 0.554 nan 8.230 nan 0.000 0.487 32 A N 0.836 123.646 122.820 -0.017 0.000 2.425 32 A HA 0.571 4.892 4.320 0.000 0.000 0.249 32 A C 1.046 178.622 177.584 -0.014 0.000 1.084 32 A CA 0.118 52.146 52.037 -0.016 0.000 0.781 32 A CB -0.332 18.656 19.000 -0.019 0.000 1.019 32 A HN 0.430 nan 8.150 nan 0.000 0.490 33 G N 0.994 109.787 108.800 -0.012 0.000 2.109 33 G HA2 0.246 4.207 3.960 0.000 0.000 0.249 33 G HA3 0.246 4.207 3.960 0.000 0.000 0.249 33 G C 0.597 175.490 174.900 -0.012 0.000 1.126 33 G CA 0.631 45.724 45.100 -0.010 0.000 0.923 33 G HN 1.027 nan 8.290 nan 0.000 0.439 34 K N 0.471 120.864 120.400 -0.012 0.000 3.426 34 K HA -0.183 4.137 4.320 0.000 0.000 0.315 34 K C 0.818 177.409 176.600 -0.016 0.000 1.293 34 K CA 1.313 57.592 56.287 -0.013 0.000 0.955 34 K CB -0.558 31.934 32.500 -0.013 0.000 1.238 34 K HN 0.468 nan 8.250 nan 0.000 0.441 35 R N 1.009 121.498 120.500 -0.018 0.000 2.727 35 R HA 0.100 4.440 4.340 0.000 0.000 0.410 35 R C -0.786 175.500 176.300 -0.024 0.000 1.101 35 R CA -0.088 55.999 56.100 -0.023 0.000 1.045 35 R CB 0.453 30.737 30.300 -0.026 0.000 1.380 35 R HN 0.191 nan 8.270 nan 0.000 0.587 36 E N 2.157 122.346 120.200 -0.017 0.000 1.999 36 E HA 0.099 4.449 4.350 0.000 0.000 0.296 36 E C 0.633 177.225 176.600 -0.014 0.000 1.187 36 E CA 0.121 56.513 56.400 -0.014 0.000 1.229 36 E CB -0.021 29.676 29.700 -0.006 0.000 1.131 36 E HN 0.305 nan 8.360 nan 0.000 0.478 37 M N -1.338 118.245 119.600 -0.028 0.000 2.719 37 M HA 0.881 5.361 4.480 0.000 0.000 0.291 37 M C -1.188 175.069 176.300 -0.071 0.000 1.264 37 M CA -1.325 53.956 55.300 -0.032 0.000 0.811 37 M CB 1.993 34.573 32.600 -0.033 0.000 1.756 37 M HN 0.046 nan 8.290 nan 0.000 0.464 38 A N 1.355 124.127 122.820 -0.080 0.000 2.401 38 A HA 0.910 5.230 4.320 0.000 0.000 0.310 38 A C -1.249 176.236 177.584 -0.165 0.000 1.075 38 A CA -0.851 51.073 52.037 -0.188 0.000 0.746 38 A CB 1.445 20.349 19.000 -0.159 0.000 1.277 38 A HN 0.851 nan 8.150 nan 0.000 0.425 39 I N 2.503 122.909 120.570 -0.272 0.000 2.499 39 I HA 0.463 4.633 4.170 0.000 0.000 0.288 39 I C -0.572 175.416 176.117 -0.215 0.000 1.048 39 I CA -0.487 60.707 61.300 -0.177 0.000 1.062 39 I CB 1.813 39.717 38.000 -0.161 0.000 1.238 39 I HN 0.728 nan 8.210 nan 0.000 0.426 40 I N 2.476 122.993 120.570 -0.088 0.000 2.693 40 I HA 0.849 5.020 4.170 0.000 0.000 0.303 40 I C -0.158 175.873 176.117 -0.143 0.000 1.025 40 I CA -0.325 60.901 61.300 -0.122 0.000 1.086 40 I CB 2.330 40.286 38.000 -0.073 0.000 1.268 40 I HN 0.618 nan 8.210 nan 0.000 0.440 41 T N 0.622 115.013 114.554 -0.272 0.000 2.887 41 T HA 0.731 5.081 4.350 0.000 0.000 0.292 41 T C -0.964 173.468 174.700 -0.447 0.000 1.087 41 T CA -0.584 61.381 62.100 -0.226 0.000 1.009 41 T CB 1.774 70.567 68.868 -0.126 0.000 1.203 41 T HN 0.512 nan 8.240 nan 0.000 0.518 42 F N 0.193 120.165 119.950 0.037 0.000 2.603 42 F HA 0.508 5.035 4.527 0.000 0.000 0.317 42 F C 1.489 177.311 175.800 0.037 0.000 1.066 42 F CA -1.368 56.671 58.000 0.065 0.000 0.941 42 F CB 2.400 41.458 39.000 0.098 0.000 1.291 42 F HN 0.825 nan 8.300 nan 0.000 0.472 43 K N -0.198 120.354 120.400 0.253 0.000 2.442 43 K HA -0.144 4.176 4.320 0.000 0.000 0.198 43 K C 0.716 177.385 176.600 0.116 0.000 1.042 43 K CA 1.714 58.086 56.287 0.142 0.000 0.958 43 K CB -0.319 32.252 32.500 0.117 0.000 0.766 43 K HN 0.616 nan 8.250 nan 0.000 0.474 44 N N 0.375 119.161 118.700 0.142 0.000 2.398 44 N HA 0.033 4.773 4.740 0.000 0.000 0.188 44 N C 0.985 176.537 175.510 0.070 0.000 1.122 44 N CA 0.757 53.863 53.050 0.093 0.000 0.866 44 N CB 0.530 39.069 38.487 0.086 0.000 0.970 44 N HN 0.442 nan 8.380 nan 0.000 0.462 45 G N -1.555 107.287 108.800 0.069 0.000 2.176 45 G HA2 -0.129 3.831 3.960 0.000 0.000 0.232 45 G HA3 -0.129 3.831 3.960 0.000 0.000 0.232 45 G C 0.124 175.002 174.900 -0.036 0.000 0.986 45 G CA -0.001 45.109 45.100 0.017 0.000 0.643 45 G HN 0.770 nan 8.290 nan 0.000 0.522 46 A N 0.393 123.203 122.820 -0.017 0.000 2.409 46 A HA 0.704 5.025 4.320 0.000 0.000 0.262 46 A C 0.492 177.900 177.584 -0.294 0.000 1.113 46 A CA 1.106 53.004 52.037 -0.232 0.000 0.790 46 A CB 0.506 19.399 19.000 -0.178 0.000 1.046 46 A HN 0.767 nan 8.150 nan 0.000 0.496 47 T N 2.539 116.740 114.554 -0.589 0.000 2.824 47 T HA 0.667 5.018 4.350 0.000 0.000 0.282 47 T C -0.976 173.270 174.700 -0.755 0.000 0.993 47 T CA 0.069 61.896 62.100 -0.456 0.000 0.967 47 T CB 0.448 69.162 68.868 -0.256 0.000 0.960 47 T HN 0.383 nan 8.240 nan 0.000 0.441 48 F N 1.424 121.367 119.950 -0.012 0.000 2.603 48 F HA 0.578 5.106 4.527 0.001 0.000 0.317 48 F C 0.147 175.939 175.800 -0.014 0.000 1.066 48 F CA -1.165 56.831 58.000 -0.007 0.000 0.941 48 F CB 1.987 41.005 39.000 0.030 0.000 1.291 48 F HN 0.501 nan 8.300 nan 0.000 0.472 49 Q N 0.166 120.091 119.800 0.208 0.000 2.359 49 Q HA 0.863 5.203 4.340 0.000 0.000 0.275 49 Q C -1.999 174.074 176.000 0.121 0.000 1.082 49 Q CA -1.074 54.793 55.803 0.106 0.000 0.849 49 Q CB 2.504 31.277 28.738 0.060 0.000 1.377 49 Q HN 0.452 nan 8.270 nan 0.000 0.452 50 V N 1.842 121.801 119.914 0.074 0.000 2.384 50 V HA 0.257 4.377 4.120 0.000 0.000 0.287 50 V C -0.146 175.977 176.094 0.049 0.000 1.020 50 V CA -0.596 61.751 62.300 0.080 0.000 0.850 50 V CB 1.199 33.066 31.823 0.073 0.000 0.987 50 V HN 0.815 nan 8.190 nan 0.000 0.436 63 K N 1.156 121.570 120.400 0.023 0.000 2.097 63 K HA 0.442 4.762 4.320 0.000 0.000 0.206 63 K C 2.600 179.216 176.600 0.027 0.000 1.049 63 K CA 2.345 58.646 56.287 0.023 0.000 0.933 63 K CB -1.107 31.405 32.500 0.020 0.000 0.717 63 K HN 1.268 nan 8.250 nan 0.000 0.442 64 A N 0.754 123.592 122.820 0.031 0.000 1.930 64 A HA 0.058 4.378 4.320 0.000 0.000 0.217 64 A C 2.429 180.036 177.584 0.039 0.000 1.175 64 A CA 1.430 53.487 52.037 0.033 0.000 0.627 64 A CB -0.324 18.699 19.000 0.038 0.000 0.815 64 A HN 0.499 nan 8.150 nan 0.000 0.443 65 I N -0.213 120.382 120.570 0.043 0.000 2.179 65 I HA -0.227 3.943 4.170 0.000 0.000 0.242 65 I C 2.444 178.589 176.117 0.046 0.000 1.088 65 I CA 1.293 62.623 61.300 0.049 0.000 1.357 65 I CB -0.308 37.717 38.000 0.043 0.000 1.051 65 I HN 0.283 nan 8.210 nan 0.000 0.409 66 E N 0.608 120.831 120.200 0.038 0.000 2.051 66 E HA -0.255 4.095 4.350 0.000 0.000 0.192 66 E C 2.158 178.781 176.600 0.038 0.000 0.991 66 E CA 1.059 57.482 56.400 0.038 0.000 0.799 66 E CB -0.477 29.241 29.700 0.029 0.000 0.748 66 E HN 0.454 nan 8.360 nan 0.000 0.449 67 R N 0.386 120.905 120.500 0.032 0.000 2.091 67 R HA -0.180 4.160 4.340 0.000 0.000 0.238 67 R C 2.341 178.660 176.300 0.032 0.000 1.136 67 R CA 1.867 57.984 56.100 0.027 0.000 0.959 67 R CB -0.242 30.071 30.300 0.022 0.000 0.856 67 R HN 0.067 nan 8.270 nan 0.000 0.437 68 M N 1.253 120.877 119.600 0.040 0.000 2.080 68 M HA -0.151 4.329 4.480 0.000 0.000 0.260 68 M C 1.690 178.033 176.300 0.071 0.000 1.068 68 M CA 1.901 57.230 55.300 0.048 0.000 1.109 68 M CB -0.060 32.571 32.600 0.052 0.000 1.342 68 M HN 0.060 nan 8.290 nan 0.000 0.405 69 K N -0.359 120.094 120.400 0.088 0.000 2.097 69 K HA -0.141 4.179 4.320 0.000 0.000 0.205 69 K C 1.627 178.284 176.600 0.095 0.000 1.050 69 K CA 1.412 57.785 56.287 0.143 0.000 0.938 69 K CB -0.382 32.207 32.500 0.149 0.000 0.718 69 K HN 0.364 nan 8.250 nan 0.000 0.442 70 D N 0.423 120.852 120.400 0.048 0.000 2.116 70 D HA -0.143 4.497 4.640 0.000 0.000 0.193 70 D C 1.871 178.160 176.300 -0.018 0.000 0.998 70 D CA 1.469 55.471 54.000 0.004 0.000 0.836 70 D CB -0.515 40.290 40.800 0.008 0.000 0.951 70 D HN 0.115 nan 8.370 nan 0.000 0.449 71 T N 0.937 115.495 114.554 0.007 0.000 2.746 71 T HA -0.058 4.293 4.350 0.000 0.000 0.267 71 T C 2.193 176.896 174.700 0.006 0.000 1.039 71 T CA 0.551 62.654 62.100 0.006 0.000 1.142 71 T CB -0.229 68.649 68.868 0.018 0.000 0.866 71 T HN 0.117 nan 8.240 nan 0.000 0.444 72 L N 0.341 121.584 121.223 0.034 0.000 2.056 72 L HA -0.032 4.308 4.340 0.000 0.000 0.207 72 L C 2.867 179.674 176.870 -0.105 0.000 1.078 72 L CA 1.257 56.136 54.840 0.064 0.000 0.749 72 L CB -0.496 41.687 42.059 0.207 0.000 0.901 72 L HN 0.154 nan 8.230 nan 0.000 0.433 73 R N 0.402 120.688 120.500 -0.355 0.000 2.080 73 R HA -0.229 4.111 4.340 0.000 0.000 0.236 73 R C 2.318 178.469 176.300 -0.249 0.000 1.137 73 R CA 1.927 57.614 56.100 -0.687 0.000 0.943 73 R CB -0.313 29.624 30.300 -0.604 0.000 0.846 73 R HN 0.178 nan 8.270 nan 0.000 0.431 74 I N 0.897 121.386 120.570 -0.135 0.000 2.315 74 I HA -0.130 4.041 4.170 0.000 0.000 0.248 74 I C 2.089 178.179 176.117 -0.045 0.000 1.117 74 I CA 1.456 62.713 61.300 -0.071 0.000 1.404 74 I CB -0.316 37.655 38.000 -0.049 0.000 1.071 74 I HN 0.302 nan 8.210 nan 0.000 0.419 75 A N -0.309 122.499 122.820 -0.020 0.000 1.883 75 A HA -0.306 4.014 4.320 0.000 0.000 0.217 75 A C 2.390 179.978 177.584 0.007 0.000 1.186 75 A CA 2.086 54.128 52.037 0.009 0.000 0.624 75 A CB -1.373 17.657 19.000 0.050 0.000 0.822 75 A HN 0.604 nan 8.150 nan 0.000 0.444 76 Y N 0.525 120.777 120.300 -0.080 0.000 2.097 76 Y HA -0.193 4.357 4.550 0.000 0.000 0.282 76 Y C 1.972 177.831 175.900 -0.067 0.000 1.152 76 Y CA 2.029 60.086 58.100 -0.072 0.000 1.136 76 Y CB -0.458 37.943 38.460 -0.099 0.000 0.975 76 Y HN 0.200 nan 8.280 nan 0.000 0.498 77 L N -0.225 120.898 121.223 -0.166 0.000 2.127 77 L HA -0.201 4.139 4.340 0.000 0.000 0.211 77 L C 2.197 178.941 176.870 -0.209 0.000 1.089 77 L CA 1.978 56.692 54.840 -0.210 0.000 0.757 77 L CB -0.840 41.185 42.059 -0.056 0.000 0.899 77 L HN 0.458 nan 8.230 nan 0.000 0.434 78 T N -4.697 109.768 114.554 -0.149 0.000 3.086 78 T HA 0.094 4.444 4.350 0.000 0.000 0.250 78 T C 0.626 175.260 174.700 -0.110 0.000 1.074 78 T CA -0.205 61.830 62.100 -0.108 0.000 0.988 78 T CB 0.020 68.850 68.868 -0.063 0.000 0.988 78 T HN 0.379 nan 8.240 nan 0.000 0.530 79 E N 0.278 120.381 120.200 -0.160 0.000 2.586 79 E HA -0.189 4.161 4.350 0.000 0.000 0.259 79 E C 0.303 176.880 176.600 -0.038 0.000 1.107 79 E CA 0.123 56.454 56.400 -0.114 0.000 0.754 79 E CB -2.153 27.485 29.700 -0.103 0.000 1.335 79 E HN 0.851 nan 8.360 nan 0.000 0.411 80 A N 1.572 124.379 122.820 -0.021 0.000 2.520 80 A HA 0.132 4.453 4.320 0.000 0.000 0.245 80 A C 0.511 178.123 177.584 0.046 0.000 1.072 80 A CA 0.282 52.325 52.037 0.009 0.000 0.761 80 A CB 0.371 19.378 19.000 0.011 0.000 1.004 80 A HN 0.239 nan 8.150 nan 0.000 0.499 81 K N 2.917 123.342 120.400 0.042 0.000 2.402 81 K HA 0.289 4.609 4.320 0.000 0.000 0.285 81 K C -0.681 175.958 176.600 0.065 0.000 1.054 81 K CA -0.209 56.114 56.287 0.060 0.000 1.001 81 K CB 0.183 32.703 32.500 0.035 0.000 0.946 81 K HN 0.432 nan 8.250 nan 0.000 0.473 82 V N 5.381 125.360 119.914 0.107 0.000 2.455 82 V HA -0.005 4.115 4.120 0.000 0.000 0.273 82 V C 1.381 177.475 176.094 0.000 0.000 1.045 82 V CA -0.040 62.307 62.300 0.079 0.000 0.976 82 V CB 1.020 32.953 31.823 0.182 0.000 0.993 82 V HN 0.959 nan 8.190 nan 0.000 0.475 83 E N 4.702 124.893 120.200 -0.016 0.000 2.011 83 E HA 0.022 4.372 4.350 0.000 0.000 0.191 83 E C 0.348 176.909 176.600 -0.065 0.000 0.979 83 E CA 0.834 57.213 56.400 -0.035 0.000 0.822 83 E CB 0.357 30.041 29.700 -0.026 0.000 0.782 83 E HN 0.641 nan 8.360 nan 0.000 0.459 84 K N 0.061 120.420 120.400 -0.068 0.000 2.385 84 K HA 0.502 4.822 4.320 0.000 0.000 0.248 84 K C -1.172 175.359 176.600 -0.116 0.000 0.955 84 K CA -0.548 55.688 56.287 -0.084 0.000 0.816 84 K CB 2.269 34.729 32.500 -0.067 0.000 1.250 84 K HN 0.053 nan 8.250 nan 0.000 0.434 85 L N 1.367 122.497 121.223 -0.155 0.000 2.362 85 L HA 0.438 4.779 4.340 0.000 0.000 0.275 85 L C -0.739 176.018 176.870 -0.189 0.000 0.998 85 L CA -1.020 53.680 54.840 -0.234 0.000 0.820 85 L CB 1.923 43.697 42.059 -0.475 0.000 1.270 85 L HN 0.684 nan 8.230 nan 0.000 0.415 86 c N 5.364 123.834 118.600 -0.216 0.000 2.303 86 c HA 0.699 5.269 4.570 0.000 0.000 0.341 86 c C 0.211 174.098 174.090 -0.338 0.000 1.244 86 c CA -0.481 55.701 56.329 -0.246 0.000 1.765 86 c CB -0.367 41.974 42.510 -0.282 0.000 2.379 86 c HN 0.597 nan 8.230 nan 0.000 0.530 87 V N 4.943 124.711 119.914 -0.243 0.000 2.914 87 V HA 0.689 4.809 4.120 0.000 0.000 0.314 87 V C -0.650 175.352 176.094 -0.153 0.000 1.084 87 V CA -0.930 61.262 62.300 -0.180 0.000 0.963 87 V CB 1.595 33.433 31.823 0.025 0.000 1.025 87 V HN 0.895 nan 8.190 nan 0.000 0.432 88 W N 3.534 124.872 121.300 0.062 0.000 2.311 88 W HA 0.314 4.974 4.660 0.000 0.000 0.310 88 W C 0.568 177.158 176.519 0.117 0.000 1.274 88 W CA -0.004 57.388 57.345 0.079 0.000 1.215 88 W CB 1.169 30.660 29.460 0.052 0.000 1.227 88 W HN 1.027 nan 8.180 nan 0.000 0.523 89 N N 1.013 119.910 118.700 0.329 0.000 2.270 89 N HA -0.137 4.603 4.740 0.000 0.000 0.198 89 N C 0.271 175.900 175.510 0.198 0.000 1.117 89 N CA 0.057 53.257 53.050 0.251 0.000 0.845 89 N CB -0.412 38.206 38.487 0.219 0.000 0.980 89 N HN 0.238 nan 8.380 nan 0.000 0.486 90 N N -0.641 118.183 118.700 0.207 0.000 2.327 90 N HA 0.155 4.895 4.740 0.000 0.000 0.231 90 N C -0.443 175.127 175.510 0.101 0.000 1.130 90 N CA -0.057 53.073 53.050 0.132 0.000 0.845 90 N CB -0.173 38.381 38.487 0.112 0.000 1.073 90 N HN 0.405 nan 8.380 nan 0.000 0.496 91 K N -0.611 119.865 120.400 0.127 0.000 2.469 91 K HA 0.720 5.041 4.320 0.000 0.000 0.254 91 K C -0.977 175.675 176.600 0.087 0.000 0.939 91 K CA -0.696 55.647 56.287 0.092 0.000 0.812 91 K CB 0.969 33.530 32.500 0.101 0.000 1.301 91 K HN 0.172 nan 8.250 nan 0.000 0.433 92 T N 4.016 118.600 114.554 0.051 0.000 2.809 92 T HA 0.576 4.927 4.350 0.000 0.000 0.284 92 T C -2.354 172.354 174.700 0.013 0.000 0.992 92 T CA -1.088 61.029 62.100 0.028 0.000 0.957 92 T CB 1.337 70.213 68.868 0.014 0.000 0.942 92 T HN 0.602 nan 8.240 nan 0.000 0.439 93 P HA 0.183 nan 4.420 nan 0.000 0.270 93 P C 0.040 177.387 177.300 0.079 0.000 1.227 93 P CA -0.577 62.521 63.100 -0.003 0.000 0.788 93 P CB 0.418 32.098 31.700 -0.034 0.000 0.926 94 N N -0.140 118.628 118.700 0.113 0.000 2.345 94 N HA 0.063 4.803 4.740 0.000 0.000 0.243 94 N C -0.013 175.693 175.510 0.327 0.000 1.246 94 N CA 0.474 53.681 53.050 0.262 0.000 0.863 94 N CB -0.095 38.608 38.487 0.360 0.000 1.096 94 N HN 0.225 nan 8.380 nan 0.000 0.446 95 S N 1.338 117.237 115.700 0.331 0.000 2.437 95 S HA 0.486 4.956 4.470 0.000 0.000 0.305 95 S C -0.064 174.722 174.600 0.310 0.000 1.109 95 S CA -0.831 57.569 58.200 0.334 0.000 1.099 95 S CB 0.108 63.532 63.200 0.374 0.000 1.004 95 S HN 0.351 nan 8.310 nan 0.000 0.475 96 I N 4.777 125.453 120.570 0.176 0.000 2.517 96 I HA 0.201 4.371 4.170 0.000 0.000 0.285 96 I C 1.201 177.308 176.117 -0.016 0.000 1.106 96 I CA -0.164 61.134 61.300 -0.004 0.000 1.402 96 I CB 1.051 39.034 38.000 -0.028 0.000 1.399 96 I HN 0.830 nan 8.210 nan 0.000 0.535 97 A N 5.393 128.007 122.820 -0.343 0.000 1.973 97 A HA 0.694 5.014 4.320 0.000 0.000 0.210 97 A C 0.917 178.312 177.584 -0.315 0.000 1.200 97 A CA 0.834 52.536 52.037 -0.558 0.000 0.707 97 A CB 0.211 18.370 19.000 -1.401 0.000 0.862 97 A HN 0.749 nan 8.150 nan 0.000 0.461 98 A N -1.204 121.452 122.820 -0.274 0.000 2.609 98 A HA 0.710 5.030 4.320 0.000 0.000 0.291 98 A C -1.290 176.209 177.584 -0.142 0.000 1.096 98 A CA -0.291 51.642 52.037 -0.173 0.000 0.684 98 A CB 0.797 19.694 19.000 -0.171 0.000 1.282 98 A HN 0.669 nan 8.150 nan 0.000 0.412 99 I N 0.843 121.359 120.570 -0.090 0.000 2.686 99 I HA 0.662 4.833 4.170 0.000 0.000 0.295 99 I C -0.300 175.788 176.117 -0.049 0.000 1.114 99 I CA -0.279 60.980 61.300 -0.068 0.000 1.038 99 I CB 2.258 40.241 38.000 -0.029 0.000 1.238 99 I HN 0.891 nan 8.210 nan 0.000 0.420 100 S N 7.209 122.882 115.700 -0.045 0.000 2.536 100 S HA 0.778 5.249 4.470 0.000 0.000 0.298 100 S C -0.841 173.750 174.600 -0.015 0.000 1.083 100 S CA -0.862 57.320 58.200 -0.029 0.000 0.995 100 S CB 1.954 65.133 63.200 -0.034 0.000 1.058 100 S HN 0.618 nan 8.310 nan 0.000 0.488 101 M N 2.114 121.711 119.600 -0.006 0.000 2.393 101 M HA 0.757 5.237 4.480 0.000 0.000 0.299 101 M C -0.417 175.882 176.300 -0.001 0.000 1.103 101 M CA -0.572 54.730 55.300 0.004 0.000 0.910 101 M CB 2.324 34.931 32.600 0.013 0.000 1.659 101 M HN 1.007 nan 8.290 nan 0.000 0.445 102 A N 0.000 122.820 122.820 -0.000 0.000 2.254 102 A HA 0.000 4.320 4.320 0.000 0.000 0.244 102 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 102 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 102 A HN 0.000 nan 8.150 nan 0.000 0.486