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 3ms1_1_W DATA FIRST_RESID 10 DATA SEQUENCE TKNGRDSQAK RLGVKRYEGQ VVRAGNILVR QRGTRFKPGK NVGMGRDFTL DATA SEQUENCE FALVDGVVEF QDRGRLGRYV HVRPLA 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 10 T HA 0.000 nan 4.350 nan 0.000 0.000 10 T C 0.000 174.701 174.700 0.001 0.000 0.000 10 T CA 0.000 62.101 62.100 0.001 0.000 0.000 10 T CB 0.000 68.869 68.868 0.002 0.000 0.000 11 K N 0.897 121.298 120.400 0.002 0.000 3.009 11 K HA 0.447 4.767 4.320 0.000 0.000 0.228 11 K C -0.998 175.603 176.600 0.002 0.000 1.307 11 K CA -0.870 55.418 56.287 0.002 0.000 0.882 11 K CB -0.095 32.406 32.500 0.002 0.000 1.275 11 K HN 0.448 nan 8.250 nan 0.000 0.551 12 N N 0.474 119.175 118.700 0.002 0.000 2.209 12 N HA 0.002 4.742 4.740 0.000 0.000 0.249 12 N C 0.708 176.219 175.510 0.003 0.000 1.146 12 N CA 0.347 53.398 53.050 0.003 0.000 0.800 12 N CB 0.479 38.967 38.487 0.002 0.000 1.521 12 N HN 0.478 nan 8.380 nan 0.000 0.498 13 G N 2.031 110.833 108.800 0.003 0.000 2.401 13 G HA2 0.180 4.140 3.960 0.000 0.000 0.288 13 G HA3 0.180 4.140 3.960 0.000 0.000 0.288 13 G C -0.039 174.863 174.900 0.003 0.000 0.917 13 G CA 0.484 45.585 45.100 0.003 0.000 1.610 13 G HN 0.121 nan 8.290 nan 0.000 0.439 14 R N 1.200 121.702 120.500 0.003 0.000 2.634 14 R HA 0.457 4.797 4.340 0.000 0.000 0.263 14 R C -2.169 174.133 176.300 0.004 0.000 1.060 14 R CA -0.877 55.225 56.100 0.004 0.000 0.898 14 R CB 2.368 32.670 30.300 0.003 0.000 1.253 14 R HN 0.486 nan 8.270 nan 0.000 0.461 15 D N 0.772 121.175 120.400 0.005 0.000 2.334 15 D HA 0.019 4.659 4.640 0.000 0.000 0.182 15 D C -1.196 175.107 176.300 0.006 0.000 1.157 15 D CA -0.264 53.739 54.000 0.006 0.000 0.807 15 D CB 1.391 42.194 40.800 0.006 0.000 2.649 15 D HN 0.460 nan 8.370 nan 0.000 0.494 16 S N 2.651 118.355 115.700 0.006 0.000 2.549 16 S HA 0.319 4.789 4.470 0.000 0.000 0.283 16 S C 0.804 175.409 174.600 0.007 0.000 1.320 16 S CA -0.625 57.579 58.200 0.006 0.000 1.058 16 S CB 0.784 63.988 63.200 0.007 0.000 0.882 16 S HN 0.505 nan 8.310 nan 0.000 0.498 17 Q N 2.023 121.826 119.800 0.006 0.000 2.584 17 Q HA 0.416 4.756 4.340 0.000 0.000 0.235 17 Q C 0.081 176.087 176.000 0.008 0.000 1.079 17 Q CA -0.522 55.285 55.803 0.006 0.000 0.977 17 Q CB 0.207 28.948 28.738 0.005 0.000 1.293 17 Q HN 0.886 nan 8.270 nan 0.000 0.553 18 A N 1.572 124.398 122.820 0.009 0.000 2.488 18 A HA 0.082 4.402 4.320 0.000 0.000 0.249 18 A C 0.424 178.015 177.584 0.012 0.000 1.083 18 A CA -0.533 51.511 52.037 0.012 0.000 0.768 18 A CB 0.322 19.329 19.000 0.013 0.000 1.017 18 A HN 0.702 nan 8.150 nan 0.000 0.496 19 K N 1.472 121.881 120.400 0.015 0.000 2.361 19 K HA 0.014 4.334 4.320 0.000 0.000 0.196 19 K C 0.093 176.702 176.600 0.016 0.000 1.039 19 K CA 0.355 56.651 56.287 0.015 0.000 1.001 19 K CB -0.046 32.466 32.500 0.019 0.000 0.795 19 K HN 0.813 nan 8.250 nan 0.000 0.495 20 R N 0.942 121.453 120.500 0.018 0.000 3.079 20 R HA -0.187 4.153 4.340 0.000 0.000 0.254 20 R C -0.389 175.922 176.300 0.019 0.000 0.900 20 R CA 0.026 56.137 56.100 0.019 0.000 0.641 20 R CB -2.307 28.002 30.300 0.014 0.000 1.307 20 R HN -0.005 nan 8.270 nan 0.000 0.477 21 L N 0.101 121.340 121.223 0.027 0.000 2.994 21 L HA 0.798 5.138 4.340 0.000 0.000 0.198 21 L C 1.688 178.574 176.870 0.028 0.000 1.530 21 L CA 0.579 55.438 54.840 0.030 0.000 1.565 21 L CB 0.023 42.111 42.059 0.047 0.000 2.470 21 L HN 0.505 nan 8.230 nan 0.000 0.564 22 G N -1.476 107.346 108.800 0.037 0.000 2.627 22 G HA2 -0.130 3.830 3.960 0.000 0.000 0.214 22 G HA3 -0.130 3.830 3.960 0.000 0.000 0.214 22 G C -0.879 173.995 174.900 -0.043 0.000 1.331 22 G CA -0.622 44.498 45.100 0.035 0.000 0.891 22 G HN 0.504 nan 8.290 nan 0.000 0.539 23 V N 2.264 122.128 119.914 -0.083 0.000 2.446 23 V HA 0.233 4.353 4.120 0.000 0.000 0.276 23 V C 1.386 177.291 176.094 -0.315 0.000 1.030 23 V CA 0.724 62.878 62.300 -0.242 0.000 1.033 23 V CB 1.244 32.914 31.823 -0.255 0.000 0.993 23 V HN 0.721 nan 8.190 nan 0.000 0.477 24 K N 3.669 123.885 120.400 -0.307 0.000 2.121 24 K HA 0.205 4.525 4.320 0.000 0.000 0.203 24 K C 0.858 177.212 176.600 -0.410 0.000 1.041 24 K CA 0.491 56.619 56.287 -0.264 0.000 0.969 24 K CB 0.074 32.493 32.500 -0.135 0.000 0.799 24 K HN 0.351 nan 8.250 nan 0.000 0.456 25 R N 0.093 120.374 120.500 -0.365 0.000 2.486 25 R HA 0.359 4.699 4.340 0.000 0.000 0.286 25 R C -0.663 175.430 176.300 -0.346 0.000 0.999 25 R CA -0.340 55.594 56.100 -0.277 0.000 0.993 25 R CB 0.406 30.635 30.300 -0.118 0.000 1.084 25 R HN 0.009 nan 8.270 nan 0.000 0.487 26 Y N -0.705 119.678 120.300 0.138 0.000 2.587 26 Y HA 0.326 4.876 4.550 0.000 0.000 0.337 26 Y C 0.540 176.612 175.900 0.288 0.000 1.065 26 Y CA -1.041 57.191 58.100 0.219 0.000 1.126 26 Y CB 1.191 39.691 38.460 0.067 0.000 1.279 26 Y HN 0.500 nan 8.280 nan 0.000 0.489 27 E N 0.385 120.956 120.200 0.618 0.000 2.415 27 E HA 0.308 4.658 4.350 0.000 0.000 0.262 27 E C 0.734 177.471 176.600 0.229 0.000 1.038 27 E CA 1.053 57.708 56.400 0.425 0.000 0.921 27 E CB 0.252 30.227 29.700 0.459 0.000 0.950 27 E HN 0.890 nan 8.360 nan 0.000 0.438 28 G N 2.941 111.837 108.800 0.159 0.000 2.136 28 G HA2 -0.290 3.670 3.960 0.000 0.000 0.242 28 G HA3 -0.290 3.670 3.960 0.000 0.000 0.242 28 G C -0.128 174.829 174.900 0.095 0.000 0.989 28 G CA 0.284 45.448 45.100 0.105 0.000 0.682 28 G HN 0.530 nan 8.290 nan 0.000 0.522 29 Q N -0.133 119.732 119.800 0.108 0.000 2.293 29 Q HA 0.577 4.917 4.340 0.000 0.000 0.261 29 Q C 0.390 176.425 176.000 0.058 0.000 0.960 29 Q CA -0.842 55.014 55.803 0.089 0.000 0.882 29 Q CB 2.624 31.431 28.738 0.115 0.000 1.275 29 Q HN 0.174 nan 8.270 nan 0.000 0.445 30 V N 2.680 122.621 119.914 0.046 0.000 2.924 30 V HA 0.287 4.407 4.120 0.000 0.000 0.305 30 V C 0.238 176.349 176.094 0.028 0.000 1.073 30 V CA -0.218 62.101 62.300 0.033 0.000 1.098 30 V CB 0.985 32.825 31.823 0.028 0.000 1.000 30 V HN 0.617 nan 8.190 nan 0.000 0.484 31 V N 1.501 121.427 119.914 0.021 0.000 3.012 31 V HA 0.665 4.785 4.120 0.000 0.000 0.307 31 V C -0.111 175.994 176.094 0.018 0.000 1.166 31 V CA -1.166 61.145 62.300 0.018 0.000 0.974 31 V CB 1.918 33.748 31.823 0.012 0.000 1.040 31 V HN 0.681 nan 8.190 nan 0.000 0.428 32 R N 1.643 122.156 120.500 0.020 0.000 2.847 32 R HA 0.720 5.060 4.340 0.000 0.000 0.157 32 R C 0.343 176.661 176.300 0.029 0.000 0.803 32 R CA 0.386 56.499 56.100 0.022 0.000 1.442 32 R CB 0.216 30.528 30.300 0.020 0.000 0.748 32 R HN 1.184 nan 8.270 nan 0.000 0.554 33 A N -0.668 122.173 122.820 0.034 0.000 2.328 33 A HA 0.513 4.833 4.320 0.000 0.000 0.318 33 A C 0.407 178.035 177.584 0.074 0.000 1.347 33 A CA 0.282 52.350 52.037 0.050 0.000 0.842 33 A CB 0.635 19.660 19.000 0.041 0.000 1.148 33 A HN 0.712 nan 8.150 nan 0.000 0.499 34 G N 1.812 110.687 108.800 0.125 0.000 2.260 34 G HA2 -0.196 3.764 3.960 0.000 0.000 0.179 34 G HA3 -0.196 3.764 3.960 0.000 0.000 0.179 34 G C -0.036 174.957 174.900 0.155 0.000 1.002 34 G CA -0.308 44.900 45.100 0.180 0.000 0.677 34 G HN 0.708 nan 8.290 nan 0.000 0.486 35 N N 1.358 120.120 118.700 0.103 0.000 2.365 35 N HA 0.066 4.806 4.740 0.000 0.000 0.265 35 N C 0.623 176.196 175.510 0.105 0.000 1.288 35 N CA 0.421 53.511 53.050 0.067 0.000 0.869 35 N CB 0.803 39.311 38.487 0.036 0.000 1.071 35 N HN 0.347 nan 8.380 nan 0.000 0.480 36 I N 3.813 124.427 120.570 0.073 0.000 2.705 36 I HA -0.137 4.033 4.170 0.000 0.000 0.291 36 I C 1.810 177.941 176.117 0.024 0.000 1.146 36 I CA 0.015 61.367 61.300 0.086 0.000 1.383 36 I CB 0.126 38.142 38.000 0.026 0.000 1.454 36 I HN 0.433 nan 8.210 nan 0.000 0.581 37 L N 6.654 127.883 121.223 0.011 0.000 2.017 37 L HA -0.053 4.287 4.340 0.000 0.000 0.208 37 L C 0.478 177.268 176.870 -0.133 0.000 1.073 37 L CA 1.056 55.847 54.840 -0.082 0.000 0.745 37 L CB -0.333 41.646 42.059 -0.134 0.000 0.894 37 L HN 0.363 nan 8.230 nan 0.000 0.432 38 V N -0.508 119.340 119.914 -0.110 0.000 2.789 38 V HA 0.289 4.409 4.120 0.000 0.000 0.300 38 V C -0.563 175.504 176.094 -0.046 0.000 1.184 38 V CA -0.769 61.449 62.300 -0.137 0.000 0.930 38 V CB 2.310 33.967 31.823 -0.276 0.000 1.041 38 V HN 0.125 nan 8.190 nan 0.000 0.430 39 R N 3.366 123.853 120.500 -0.022 0.000 2.457 39 R HA 0.727 5.067 4.340 0.000 0.000 0.284 39 R C -0.396 175.940 176.300 0.061 0.000 1.024 39 R CA -0.496 55.623 56.100 0.031 0.000 1.025 39 R CB 1.560 31.875 30.300 0.024 0.000 1.063 39 R HN 0.871 nan 8.270 nan 0.000 0.493 40 Q N 0.810 120.678 119.800 0.113 0.000 2.565 40 Q HA 0.348 4.688 4.340 0.000 0.000 0.294 40 Q C -0.243 175.859 176.000 0.170 0.000 1.005 40 Q CA -1.048 54.843 55.803 0.145 0.000 0.771 40 Q CB 1.687 30.535 28.738 0.183 0.000 1.486 40 Q HN 0.407 nan 8.270 nan 0.000 0.422 41 R N -0.017 120.567 120.500 0.140 0.000 2.093 41 R HA 0.184 4.524 4.340 0.000 0.000 0.224 41 R C 0.998 177.425 176.300 0.211 0.000 1.101 41 R CA 1.518 57.706 56.100 0.147 0.000 0.979 41 R CB 0.080 30.430 30.300 0.084 0.000 0.877 41 R HN 0.766 nan 8.270 nan 0.000 0.441 42 G N -1.067 107.761 108.800 0.046 0.000 3.064 42 G HA2 0.019 3.979 3.960 0.000 0.000 0.151 42 G HA3 0.019 3.979 3.960 0.000 0.000 0.151 42 G C 0.080 174.578 174.900 -0.670 0.000 1.489 42 G CA -0.068 44.819 45.100 -0.355 0.000 1.066 42 G HN 0.112 nan 8.290 nan 0.000 0.740 43 T N 1.196 115.504 114.554 -0.410 0.000 3.571 43 T HA 0.271 4.621 4.350 0.000 0.000 0.292 43 T C 1.313 175.882 174.700 -0.219 0.000 0.994 43 T CA -0.463 61.441 62.100 -0.327 0.000 0.996 43 T CB 0.780 69.430 68.868 -0.365 0.000 1.185 43 T HN 0.204 nan 8.240 nan 0.000 0.482 44 R N 0.605 121.017 120.500 -0.146 0.000 2.249 44 R HA 0.075 4.415 4.340 0.000 0.000 0.230 44 R C -0.403 175.571 176.300 -0.543 0.000 1.121 44 R CA 1.077 57.027 56.100 -0.248 0.000 0.997 44 R CB -0.024 30.232 30.300 -0.074 0.000 0.867 44 R HN 0.312 nan 8.270 nan 0.000 0.465 45 F N -0.504 119.375 119.950 -0.120 0.000 2.608 45 F HA 0.369 4.896 4.527 0.000 0.000 0.309 45 F C -0.138 175.533 175.800 -0.214 0.000 1.103 45 F CA -1.100 56.816 58.000 -0.140 0.000 0.954 45 F CB 1.768 40.726 39.000 -0.070 0.000 1.267 45 F HN -0.405 nan 8.300 nan 0.000 0.444 46 K N 3.517 123.806 120.400 -0.185 0.000 2.106 46 K HA 0.480 4.800 4.320 0.000 0.000 0.246 46 K C -2.173 174.351 176.600 -0.127 0.000 0.987 46 K CA -1.675 54.430 56.287 -0.303 0.000 0.904 46 K CB 1.242 33.229 32.500 -0.854 0.000 1.071 46 K HN 0.207 nan 8.250 nan 0.000 0.453 47 P HA 0.052 nan 4.420 nan 0.000 0.330 47 P C 0.136 177.535 177.300 0.165 0.000 1.436 47 P CA 0.129 63.244 63.100 0.025 0.000 0.845 47 P CB 0.232 31.951 31.700 0.032 0.000 2.027 48 G N -2.187 106.743 108.800 0.218 0.000 2.356 48 G HA2 0.059 4.019 3.960 0.000 0.000 0.266 48 G HA3 0.059 4.019 3.960 0.000 0.000 0.266 48 G C -1.512 173.530 174.900 0.237 0.000 1.312 48 G CA -0.799 44.584 45.100 0.473 0.000 0.922 48 G HN 0.318 nan 8.290 nan 0.000 0.480 49 K N 1.760 122.254 120.400 0.156 0.000 2.402 49 K HA 0.196 4.516 4.320 0.000 0.000 0.279 49 K C -0.086 176.530 176.600 0.027 0.000 1.082 49 K CA 0.449 56.725 56.287 -0.019 0.000 1.080 49 K CB -0.091 32.312 32.500 -0.162 0.000 0.899 49 K HN 0.515 nan 8.250 nan 0.000 0.469 50 N N 0.615 119.307 118.700 -0.014 0.000 2.727 50 N HA -0.161 4.579 4.740 0.000 0.000 0.251 50 N C -1.487 173.976 175.510 -0.078 0.000 1.040 50 N CA 0.647 53.674 53.050 -0.038 0.000 0.712 50 N CB -1.039 37.433 38.487 -0.025 0.000 0.912 50 N HN 0.246 nan 8.380 nan 0.000 0.545 51 V N -0.580 119.266 119.914 -0.113 0.000 2.624 51 V HA 0.708 4.828 4.120 0.000 0.000 0.294 51 V C 0.774 176.681 176.094 -0.311 0.000 1.077 51 V CA -0.446 61.721 62.300 -0.222 0.000 0.905 51 V CB 1.933 33.671 31.823 -0.143 0.000 1.025 51 V HN 0.408 nan 8.190 nan 0.000 0.440 52 G N 3.997 112.400 108.800 -0.662 0.000 2.552 52 G HA2 0.913 4.873 3.960 0.000 0.000 0.318 52 G HA3 0.913 4.873 3.960 0.000 0.000 0.318 52 G C -0.713 173.816 174.900 -0.619 0.000 1.240 52 G CA -0.667 44.046 45.100 -0.644 0.000 1.002 52 G HN 0.880 nan 8.290 nan 0.000 0.493 53 M N -0.860 118.702 119.600 -0.064 0.000 2.622 53 M HA 0.781 5.261 4.480 0.000 0.000 0.276 53 M C -0.293 176.226 176.300 0.365 0.000 1.265 53 M CA -0.753 54.695 55.300 0.247 0.000 0.850 53 M CB 1.951 34.647 32.600 0.159 0.000 1.720 53 M HN 0.821 nan 8.290 nan 0.000 0.465 54 G N 0.656 109.620 108.800 0.273 0.000 3.075 54 G HA2 0.527 4.487 3.960 0.000 0.000 0.253 54 G HA3 0.527 4.487 3.960 0.000 0.000 0.253 54 G C -0.113 174.773 174.900 -0.023 0.000 1.353 54 G CA -0.935 44.230 45.100 0.108 0.000 1.051 54 G HN 0.876 nan 8.290 nan 0.000 0.553 55 R N -0.001 120.436 120.500 -0.105 0.000 2.083 55 R HA -0.099 4.241 4.340 0.000 0.000 0.237 55 R C 1.679 177.687 176.300 -0.487 0.000 1.137 55 R CA 1.735 57.691 56.100 -0.239 0.000 0.951 55 R CB -0.257 29.940 30.300 -0.172 0.000 0.851 55 R HN 0.649 nan 8.270 nan 0.000 0.434 56 D N 0.131 120.345 120.400 -0.310 0.000 2.338 56 D HA -0.126 4.514 4.640 0.000 0.000 0.239 56 D C -0.165 176.036 176.300 -0.166 0.000 1.095 56 D CA 0.109 53.930 54.000 -0.297 0.000 0.888 56 D CB -0.311 40.427 40.800 -0.103 0.000 0.899 56 D HN 0.206 nan 8.370 nan 0.000 0.525 57 F N -0.959 119.018 119.950 0.044 0.000 2.965 57 F HA -0.215 4.312 4.527 0.000 0.000 0.287 57 F C 0.293 176.133 175.800 0.066 0.000 0.790 57 F CA 0.269 58.300 58.000 0.051 0.000 1.279 57 F CB -2.951 36.072 39.000 0.039 0.000 1.409 57 F HN -0.128 nan 8.300 nan 0.000 0.446 58 T N 2.887 117.558 114.554 0.195 0.000 2.870 58 T HA 0.494 4.844 4.350 0.000 0.000 0.300 58 T C 0.649 175.498 174.700 0.248 0.000 0.989 58 T CA -0.239 61.968 62.100 0.178 0.000 1.139 58 T CB 0.635 69.573 68.868 0.116 0.000 0.920 58 T HN 0.151 nan 8.240 nan 0.000 0.537 59 L N 5.699 127.017 121.223 0.158 0.000 2.276 59 L HA 0.648 4.988 4.340 0.000 0.000 0.286 59 L C -0.315 176.646 176.870 0.151 0.000 1.061 59 L CA -0.749 54.139 54.840 0.080 0.000 0.807 59 L CB 0.196 42.231 42.059 -0.039 0.000 1.177 59 L HN 0.673 nan 8.230 nan 0.000 0.429 60 F N 1.202 121.129 119.950 -0.039 0.000 2.608 60 F HA 0.826 5.353 4.527 0.000 0.000 0.309 60 F C -0.240 175.540 175.800 -0.034 0.000 1.103 60 F CA -1.218 56.758 58.000 -0.040 0.000 0.954 60 F CB 0.942 39.926 39.000 -0.027 0.000 1.267 60 F HN 0.457 nan 8.300 nan 0.000 0.444 61 A N 3.042 125.882 122.820 0.034 0.000 2.445 61 A HA 0.505 4.825 4.320 0.000 0.000 0.242 61 A C 0.212 177.803 177.584 0.011 0.000 1.075 61 A CA -0.326 51.689 52.037 -0.036 0.000 0.777 61 A CB 0.337 19.342 19.000 0.008 0.000 1.013 61 A HN 1.019 nan 8.150 nan 0.000 0.493 62 L N 1.790 122.981 121.223 -0.053 0.000 2.609 62 L HA 0.171 4.511 4.340 0.000 0.000 0.230 62 L C 0.574 177.458 176.870 0.023 0.000 1.087 62 L CA 0.265 55.107 54.840 0.003 0.000 0.874 62 L CB 0.099 42.124 42.059 -0.055 0.000 1.114 62 L HN 0.715 nan 8.230 nan 0.000 0.488 63 V N -4.744 115.174 119.914 0.006 0.000 3.139 63 V HA 0.608 4.728 4.120 0.000 0.000 0.310 63 V C -1.493 174.609 176.094 0.013 0.000 1.260 63 V CA -0.916 61.390 62.300 0.009 0.000 1.064 63 V CB 1.842 33.665 31.823 -0.001 0.000 1.160 63 V HN -0.123 nan 8.190 nan 0.000 0.470 64 D N -0.093 120.314 120.400 0.011 0.000 2.278 64 D HA 0.834 5.474 4.640 0.000 0.000 0.245 64 D C 0.305 176.611 176.300 0.009 0.000 1.052 64 D CA 0.813 54.820 54.000 0.012 0.000 0.834 64 D CB 1.480 42.288 40.800 0.013 0.000 1.194 64 D HN 1.232 nan 8.370 nan 0.000 0.481 65 G N -0.071 108.735 108.800 0.010 0.000 2.552 65 G HA2 0.357 4.317 3.960 0.000 0.000 0.137 65 G HA3 0.357 4.317 3.960 0.000 0.000 0.137 65 G C -1.627 173.282 174.900 0.014 0.000 1.135 65 G CA -0.471 44.635 45.100 0.011 0.000 1.047 65 G HN 0.428 nan 8.290 nan 0.000 0.501 66 V N 0.363 120.287 119.914 0.016 0.000 2.823 66 V HA 0.662 4.782 4.120 0.000 0.000 0.312 66 V C 0.326 176.427 176.094 0.011 0.000 1.072 66 V CA -0.790 61.524 62.300 0.024 0.000 0.937 66 V CB 1.712 33.558 31.823 0.038 0.000 1.013 66 V HN 0.692 nan 8.190 nan 0.000 0.430 67 V N 3.276 123.194 119.914 0.008 0.000 2.775 67 V HA 0.423 4.543 4.120 0.000 0.000 0.299 67 V C 0.100 176.181 176.094 -0.021 0.000 1.062 67 V CA -0.074 62.190 62.300 -0.061 0.000 1.063 67 V CB 1.097 32.875 31.823 -0.075 0.000 0.994 67 V HN 1.112 nan 8.190 nan 0.000 0.483 68 E N 2.986 123.100 120.200 -0.144 0.000 2.343 68 E HA 0.597 4.947 4.350 0.000 0.000 0.278 68 E C -1.949 174.531 176.600 -0.200 0.000 0.910 68 E CA -0.766 55.635 56.400 0.002 0.000 0.757 68 E CB 1.745 31.511 29.700 0.110 0.000 1.218 68 E HN 0.310 nan 8.360 nan 0.000 0.435 69 F N 1.143 121.123 119.950 0.050 0.000 2.480 69 F HA 0.414 4.941 4.527 0.000 0.000 0.329 69 F C 0.050 175.913 175.800 0.106 0.000 1.091 69 F CA -0.612 57.419 58.000 0.051 0.000 0.972 69 F CB 2.275 41.327 39.000 0.087 0.000 1.150 69 F HN 0.539 nan 8.300 nan 0.000 0.467 70 Q N 2.859 122.829 119.800 0.285 0.000 2.589 70 Q HA 0.205 4.545 4.340 0.000 0.000 0.245 70 Q C -1.695 174.467 176.000 0.271 0.000 0.931 70 Q CA -0.659 55.308 55.803 0.273 0.000 0.730 70 Q CB 1.201 30.142 28.738 0.338 0.000 1.315 70 Q HN 0.712 nan 8.270 nan 0.000 0.469 71 D N 2.092 122.618 120.400 0.210 0.000 2.382 71 D HA 0.109 4.749 4.640 0.000 0.000 0.245 71 D C -0.184 176.206 176.300 0.150 0.000 1.120 71 D CA 0.318 54.416 54.000 0.164 0.000 0.890 71 D CB 0.722 41.585 40.800 0.105 0.000 1.201 71 D HN 0.553 nan 8.370 nan 0.000 0.433 72 R N 2.717 123.309 120.500 0.154 0.000 2.569 72 R HA 0.295 4.635 4.340 0.000 0.000 0.429 72 R C 1.114 177.469 176.300 0.092 0.000 0.994 72 R CA -0.059 56.116 56.100 0.124 0.000 1.089 72 R CB 0.641 31.029 30.300 0.148 0.000 1.420 72 R HN 0.724 nan 8.270 nan 0.000 0.615 73 G N 2.417 111.253 108.800 0.060 0.000 2.752 73 G HA2 -0.473 3.487 3.960 0.000 0.000 0.349 73 G HA3 -0.473 3.487 3.960 0.000 0.000 0.349 73 G C 1.239 176.157 174.900 0.029 0.000 1.181 73 G CA 0.881 46.000 45.100 0.032 0.000 0.949 73 G HN 0.308 nan 8.290 nan 0.000 0.562 74 R N 0.490 121.009 120.500 0.032 0.000 2.083 74 R HA 0.039 4.379 4.340 0.000 0.000 0.237 74 R C 2.899 179.226 176.300 0.045 0.000 1.137 74 R CA 1.790 57.906 56.100 0.027 0.000 0.951 74 R CB -1.266 29.050 30.300 0.026 0.000 0.851 74 R HN 0.618 nan 8.270 nan 0.000 0.434 75 L N -0.359 120.921 121.223 0.096 0.000 2.017 75 L HA -0.051 4.289 4.340 0.000 0.000 0.208 75 L C 1.446 178.400 176.870 0.140 0.000 1.073 75 L CA 1.363 56.312 54.840 0.181 0.000 0.745 75 L CB -0.658 41.584 42.059 0.305 0.000 0.894 75 L HN 0.483 nan 8.230 nan 0.000 0.432 76 G N -0.612 108.258 108.800 0.117 0.000 2.331 76 G HA2 -0.069 3.891 3.960 0.000 0.000 0.402 76 G HA3 -0.069 3.891 3.960 0.000 0.000 0.402 76 G C -1.090 173.806 174.900 -0.008 0.000 1.275 76 G CA -0.954 44.116 45.100 -0.050 0.000 1.003 76 G HN 0.112 nan 8.290 nan 0.000 0.500 77 R N 0.105 120.511 120.500 -0.157 0.000 2.196 77 R HA 0.530 4.870 4.340 0.000 0.000 0.340 77 R C -0.959 175.315 176.300 -0.043 0.000 1.043 77 R CA -0.280 55.803 56.100 -0.028 0.000 0.883 77 R CB 0.671 30.881 30.300 -0.149 0.000 1.078 77 R HN 0.431 nan 8.270 nan 0.000 0.462 78 Y N 1.024 121.364 120.300 0.065 0.000 2.453 78 Y HA 0.477 5.027 4.550 0.000 0.000 0.326 78 Y C 0.353 176.053 175.900 -0.332 0.000 1.186 78 Y CA -0.803 57.267 58.100 -0.050 0.000 1.200 78 Y CB 1.696 40.202 38.460 0.077 0.000 1.247 78 Y HN 0.150 nan 8.280 nan 0.000 0.482 79 V N 2.977 122.613 119.914 -0.463 0.000 2.686 79 V HA 0.454 4.574 4.120 0.000 0.000 0.306 79 V C -0.708 174.919 176.094 -0.778 0.000 1.065 79 V CA -0.889 60.956 62.300 -0.758 0.000 0.894 79 V CB 1.654 33.108 31.823 -0.616 0.000 1.004 79 V HN 0.864 nan 8.190 nan 0.000 0.424 80 H N 2.403 121.370 119.070 -0.172 0.000 2.977 80 H HA 0.756 5.312 4.556 0.000 0.000 0.350 80 H C -1.592 173.661 175.328 -0.126 0.000 1.238 80 H CA -0.858 55.119 56.048 -0.119 0.000 1.124 80 H CB 2.404 32.128 29.762 -0.063 0.000 1.866 80 H HN 0.357 nan 8.280 nan 0.000 0.550 81 V N 2.285 122.228 119.914 0.048 0.000 2.407 81 V HA 0.221 4.341 4.120 0.000 0.000 0.291 81 V C 0.201 176.305 176.094 0.016 0.000 1.018 81 V CA -0.933 61.370 62.300 0.006 0.000 0.842 81 V CB 1.334 33.144 31.823 -0.021 0.000 0.996 81 V HN 0.667 nan 8.190 nan 0.000 0.426 82 R N 5.630 126.142 120.500 0.019 0.000 2.296 82 R HA 0.402 4.742 4.340 0.000 0.000 0.323 82 R C -2.597 173.706 176.300 0.005 0.000 1.067 82 R CA -1.322 54.784 56.100 0.009 0.000 0.946 82 R CB 0.324 30.633 30.300 0.014 0.000 0.991 82 R HN 0.365 nan 8.270 nan 0.000 0.448 83 P HA 0.119 nan 4.420 nan 0.000 0.271 83 P C -0.969 176.332 177.300 0.002 0.000 1.218 83 P CA -0.318 62.783 63.100 0.000 0.000 0.780 83 P CB 0.919 32.617 31.700 -0.004 0.000 0.901 84 L N -1.616 119.610 121.223 0.005 0.000 2.845 84 L HA 0.907 5.247 4.340 0.000 0.000 0.256 84 L C -1.475 175.399 176.870 0.007 0.000 0.968 84 L CA -1.096 53.747 54.840 0.006 0.000 0.944 84 L CB 0.765 42.829 42.059 0.008 0.000 1.494 84 L HN 0.653 nan 8.230 nan 0.000 0.419 85 A N 0.000 122.824 122.820 0.006 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.041 52.037 0.006 0.000 0.836 85 A CB 0.000 19.004 19.000 0.006 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486