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 3mvd_1_F DATA FIRST_RESID 17 DATA SEQUENCE RHRKVLRDNI QGITKPAIRR LARRGGVKRI SGLIYEETRG VLKVFLENVI DATA SEQUENCE RDAVTYTEHA KRKTVTAMDV VYALKRQGRT LYGFGG 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.151 176.300 -0.249 0.000 0.893 17 R CA 0.000 55.979 56.100 -0.202 0.000 0.921 17 R CB 0.000 30.174 30.300 -0.210 0.000 0.687 18 H N 0.672 119.744 119.070 0.003 0.000 2.594 18 H HA 0.573 5.129 4.556 -0.000 0.000 0.304 18 H C 0.320 175.650 175.328 0.003 0.000 1.068 18 H CA 0.172 56.222 56.048 0.003 0.000 1.308 18 H CB 1.357 31.121 29.762 0.003 0.000 1.409 18 H HN 0.620 nan 8.280 nan 0.000 0.460 19 R N 1.814 122.381 120.500 0.113 0.000 2.369 19 R HA 0.447 4.787 4.340 -0.000 0.000 0.310 19 R C 0.322 176.657 176.300 0.059 0.000 1.141 19 R CA -0.672 55.467 56.100 0.065 0.000 1.116 19 R CB -0.742 29.581 30.300 0.038 0.000 1.135 19 R HN 0.749 nan 8.270 nan 0.000 0.529 20 K N 1.029 121.460 120.400 0.052 0.000 2.312 20 K HA 0.587 4.907 4.320 -0.000 0.000 0.287 20 K C -0.388 176.225 176.600 0.022 0.000 1.062 20 K CA -0.281 56.025 56.287 0.031 0.000 0.934 20 K CB 1.371 33.883 32.500 0.021 0.000 1.027 20 K HN 0.522 nan 8.250 nan 0.000 0.478 21 V N 4.773 124.697 119.914 0.017 0.000 2.357 21 V HA 0.351 4.471 4.120 -0.000 0.000 0.284 21 V C -0.023 176.077 176.094 0.010 0.000 1.018 21 V CA -0.730 61.578 62.300 0.014 0.000 0.841 21 V CB 0.950 32.781 31.823 0.013 0.000 0.991 21 V HN 0.798 nan 8.190 nan 0.000 0.437 22 L N 5.344 126.572 121.223 0.009 0.000 2.395 22 L HA 0.828 5.168 4.340 -0.000 0.000 0.269 22 L C 0.518 177.393 176.870 0.008 0.000 1.133 22 L CA 0.096 54.941 54.840 0.008 0.000 0.812 22 L CB 0.693 42.757 42.059 0.008 0.000 1.125 22 L HN 0.788 nan 8.230 nan 0.000 0.452 23 R N 0.609 121.113 120.500 0.007 0.000 2.566 23 R HA 0.424 4.764 4.340 -0.000 0.000 0.271 23 R C -0.371 175.933 176.300 0.007 0.000 1.071 23 R CA -0.641 55.463 56.100 0.007 0.000 0.915 23 R CB 0.704 31.008 30.300 0.006 0.000 1.228 23 R HN 0.708 nan 8.270 nan 0.000 0.449 24 D N 0.803 121.208 120.400 0.008 0.000 2.870 24 D HA -0.142 4.497 4.640 -0.000 0.000 0.228 24 D C 0.276 176.581 176.300 0.008 0.000 1.147 24 D CA 1.525 55.530 54.000 0.008 0.000 0.757 24 D CB -0.795 40.009 40.800 0.006 0.000 1.091 24 D HN 0.745 nan 8.370 nan 0.000 0.429 25 N N -0.145 118.561 118.700 0.010 0.000 2.467 25 N HA -0.028 4.712 4.740 -0.000 0.000 0.184 25 N C 1.835 177.353 175.510 0.014 0.000 1.106 25 N CA -0.020 53.036 53.050 0.010 0.000 0.892 25 N CB 0.261 38.755 38.487 0.011 0.000 0.969 25 N HN 0.329 nan 8.380 nan 0.000 0.454 26 I N 1.666 122.246 120.570 0.016 0.000 2.567 26 I HA -0.168 4.001 4.170 -0.000 0.000 0.257 26 I C 1.783 177.911 176.117 0.019 0.000 1.184 26 I CA 1.186 62.499 61.300 0.021 0.000 1.451 26 I CB -0.017 37.997 38.000 0.023 0.000 1.089 26 I HN -0.030 nan 8.210 nan 0.000 0.441 27 Q N -0.067 119.741 119.800 0.013 0.000 2.451 27 Q HA 0.126 4.465 4.340 -0.000 0.000 0.206 27 Q C 2.093 178.095 176.000 0.004 0.000 0.947 27 Q CA 0.880 56.688 55.803 0.008 0.000 0.937 27 Q CB -0.318 28.422 28.738 0.003 0.000 1.025 27 Q HN 0.599 nan 8.270 nan 0.000 0.511 28 G N 0.614 109.418 108.800 0.006 0.000 2.484 28 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.218 28 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.218 28 G C 0.823 175.727 174.900 0.006 0.000 1.130 28 G CA -0.054 45.049 45.100 0.005 0.000 0.784 28 G HN 0.196 nan 8.290 nan 0.000 0.543 29 I N 3.668 124.246 120.570 0.013 0.000 2.270 29 I HA 0.111 4.280 4.170 -0.000 0.000 0.300 29 I C 1.218 177.345 176.117 0.017 0.000 1.186 29 I CA -0.633 60.678 61.300 0.018 0.000 1.431 29 I CB -1.358 36.658 38.000 0.027 0.000 1.485 29 I HN 0.007 nan 8.210 nan 0.000 0.650 30 T N 1.133 115.688 114.554 0.002 0.000 2.802 30 T HA 0.079 4.429 4.350 -0.000 0.000 0.305 30 T C 1.354 176.036 174.700 -0.029 0.000 1.053 30 T CA -0.424 61.662 62.100 -0.023 0.000 1.058 30 T CB 1.592 70.439 68.868 -0.034 0.000 0.988 30 T HN 0.633 nan 8.240 nan 0.000 0.539 31 K N 1.194 121.519 120.400 -0.125 0.000 2.032 31 K HA -0.087 4.233 4.320 -0.000 0.000 0.209 31 K C -0.871 175.660 176.600 -0.116 0.000 1.048 31 K CA 1.377 57.492 56.287 -0.288 0.000 0.927 31 K CB -1.401 30.678 32.500 -0.701 0.000 0.712 31 K HN 0.424 nan 8.250 nan 0.000 0.441 32 P HA -0.167 nan 4.420 nan 0.000 0.215 32 P C 1.103 178.413 177.300 0.017 0.000 1.157 32 P CA 2.173 65.257 63.100 -0.028 0.000 0.874 32 P CB -0.149 31.531 31.700 -0.035 0.000 0.790 33 A N -0.728 122.100 122.820 0.014 0.000 1.908 33 A HA -0.195 4.124 4.320 -0.000 0.000 0.218 33 A C 2.238 179.850 177.584 0.047 0.000 1.181 33 A CA 1.619 53.670 52.037 0.024 0.000 0.627 33 A CB -1.669 17.340 19.000 0.016 0.000 0.818 33 A HN 0.126 nan 8.150 nan 0.000 0.445 34 I N -0.974 119.647 120.570 0.085 0.000 2.315 34 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 34 I C 2.752 178.940 176.117 0.117 0.000 1.117 34 I CA 1.291 62.660 61.300 0.115 0.000 1.404 34 I CB -0.374 37.756 38.000 0.217 0.000 1.071 34 I HN 0.307 nan 8.210 nan 0.000 0.419 35 R N 0.647 121.249 120.500 0.170 0.000 2.083 35 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 35 R C 2.468 178.805 176.300 0.062 0.000 1.137 35 R CA 1.363 57.545 56.100 0.137 0.000 0.951 35 R CB -0.392 29.996 30.300 0.147 0.000 0.851 35 R HN 0.352 nan 8.270 nan 0.000 0.434 36 R N 0.688 121.216 120.500 0.046 0.000 2.096 36 R HA -0.148 4.192 4.340 -0.000 0.000 0.240 36 R C 2.432 178.740 176.300 0.015 0.000 1.139 36 R CA 1.469 57.584 56.100 0.025 0.000 0.952 36 R CB -0.615 29.697 30.300 0.018 0.000 0.854 36 R HN 0.225 nan 8.270 nan 0.000 0.436 37 L N 0.227 121.458 121.223 0.014 0.000 2.012 37 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 37 L C 2.762 179.626 176.870 -0.009 0.000 1.073 37 L CA 1.458 56.296 54.840 -0.003 0.000 0.748 37 L CB -0.674 41.380 42.059 -0.010 0.000 0.891 37 L HN 0.267 nan 8.230 nan 0.000 0.431 38 A N -0.424 122.394 122.820 -0.005 0.000 1.940 38 A HA -0.188 4.131 4.320 -0.000 0.000 0.219 38 A C 2.373 179.951 177.584 -0.010 0.000 1.176 38 A CA 1.291 53.318 52.037 -0.016 0.000 0.631 38 A CB -0.404 18.582 19.000 -0.023 0.000 0.814 38 A HN 0.260 nan 8.150 nan 0.000 0.446 39 R N -0.536 119.965 120.500 0.001 0.000 2.073 39 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 39 R C 2.300 178.598 176.300 -0.003 0.000 1.134 39 R CA 1.698 57.799 56.100 0.002 0.000 0.952 39 R CB -0.711 29.595 30.300 0.009 0.000 0.850 39 R HN 0.682 nan 8.270 nan 0.000 0.433 40 R N 0.278 120.775 120.500 -0.005 0.000 2.193 40 R HA -0.070 4.270 4.340 -0.000 0.000 0.229 40 R C 1.892 178.185 176.300 -0.013 0.000 1.110 40 R CA 1.451 57.546 56.100 -0.007 0.000 0.988 40 R CB -0.337 29.959 30.300 -0.008 0.000 0.871 40 R HN 0.286 nan 8.270 nan 0.000 0.458 41 G N -1.269 107.521 108.800 -0.017 0.000 2.813 41 G HA2 0.118 4.077 3.960 -0.000 0.000 0.209 41 G HA3 0.118 4.077 3.960 -0.000 0.000 0.209 41 G C 0.822 175.711 174.900 -0.018 0.000 1.150 41 G CA 0.368 45.455 45.100 -0.021 0.000 0.785 41 G HN 0.529 nan 8.290 nan 0.000 0.535 42 G N -1.242 107.550 108.800 -0.014 0.000 2.141 42 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.231 42 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.231 42 G C 0.171 175.063 174.900 -0.013 0.000 0.984 42 G CA 0.006 45.099 45.100 -0.012 0.000 0.660 42 G HN 0.642 nan 8.290 nan 0.000 0.525 43 V N 0.838 120.743 119.914 -0.015 0.000 2.583 43 V HA 0.430 4.550 4.120 -0.000 0.000 0.287 43 V C 1.472 177.560 176.094 -0.011 0.000 1.051 43 V CA 1.005 63.294 62.300 -0.018 0.000 1.010 43 V CB 1.643 33.449 31.823 -0.029 0.000 0.988 43 V HN 0.401 nan 8.190 nan 0.000 0.478 44 K N 3.745 124.138 120.400 -0.010 0.000 2.329 44 K HA 0.263 4.583 4.320 -0.000 0.000 0.198 44 K C 0.910 177.510 176.600 -0.001 0.000 1.085 44 K CA 0.053 56.338 56.287 -0.004 0.000 0.961 44 K CB 0.512 33.010 32.500 -0.004 0.000 0.971 44 K HN 0.582 nan 8.250 nan 0.000 0.502 45 R N 0.850 121.345 120.500 -0.008 0.000 2.621 45 R HA 0.473 4.813 4.340 -0.000 0.000 0.292 45 R C -1.454 174.831 176.300 -0.026 0.000 0.969 45 R CA -0.507 55.589 56.100 -0.007 0.000 0.887 45 R CB 1.466 31.763 30.300 -0.006 0.000 1.180 45 R HN 0.056 nan 8.270 nan 0.000 0.450 46 I N 1.940 122.496 120.570 -0.024 0.000 2.478 46 I HA 0.194 4.364 4.170 -0.000 0.000 0.287 46 I C -0.004 176.061 176.117 -0.086 0.000 1.042 46 I CA -0.720 60.527 61.300 -0.089 0.000 1.067 46 I CB 2.095 40.016 38.000 -0.132 0.000 1.233 46 I HN 0.508 nan 8.210 nan 0.000 0.431 47 S N 3.498 119.128 115.700 -0.117 0.000 2.572 47 S HA 0.198 4.668 4.470 -0.000 0.000 0.279 47 S C 1.413 175.951 174.600 -0.103 0.000 1.341 47 S CA 0.246 58.401 58.200 -0.076 0.000 1.043 47 S CB 1.243 64.402 63.200 -0.068 0.000 0.887 47 S HN 0.852 nan 8.310 nan 0.000 0.516 48 G N 3.307 112.134 108.800 0.045 0.000 2.470 48 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.220 48 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.220 48 G C 1.100 176.083 174.900 0.137 0.000 1.121 48 G CA 0.485 45.703 45.100 0.198 0.000 0.766 48 G HN 0.714 nan 8.290 nan 0.000 0.553 49 L N 0.498 121.731 121.223 0.018 0.000 2.478 49 L HA 0.094 4.434 4.340 -0.000 0.000 0.223 49 L C 2.459 179.299 176.870 -0.051 0.000 1.140 49 L CA -0.213 54.631 54.840 0.006 0.000 0.842 49 L CB -0.189 41.866 42.059 -0.006 0.000 0.953 49 L HN 0.093 nan 8.230 nan 0.000 0.452 50 I N -0.437 120.023 120.570 -0.185 0.000 2.226 50 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 50 I C 2.471 178.453 176.117 -0.224 0.000 1.100 50 I CA 1.869 63.008 61.300 -0.269 0.000 1.374 50 I CB -0.893 36.841 38.000 -0.443 0.000 1.057 50 I HN 0.244 nan 8.210 nan 0.000 0.413 51 Y N 0.938 121.235 120.300 -0.005 0.000 2.165 51 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 51 Y C 2.688 178.586 175.900 -0.003 0.000 1.155 51 Y CA 1.543 59.640 58.100 -0.005 0.000 1.164 51 Y CB -0.488 37.970 38.460 -0.004 0.000 0.978 51 Y HN 0.153 nan 8.280 nan 0.000 0.513 52 E N 0.616 120.900 120.200 0.139 0.000 2.112 52 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 52 E C 1.957 178.583 176.600 0.042 0.000 0.979 52 E CA 1.098 57.546 56.400 0.080 0.000 0.814 52 E CB -0.066 29.673 29.700 0.065 0.000 0.762 52 E HN 0.371 nan 8.360 nan 0.000 0.460 53 E N -0.605 119.606 120.200 0.018 0.000 2.110 53 E HA -0.138 4.211 4.350 -0.000 0.000 0.193 53 E C 1.742 178.342 176.600 -0.000 0.000 0.988 53 E CA 1.897 58.297 56.400 0.000 0.000 0.804 53 E CB -0.428 29.259 29.700 -0.022 0.000 0.745 53 E HN 0.238 nan 8.360 nan 0.000 0.458 54 T N 0.200 114.752 114.554 -0.003 0.000 2.821 54 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 54 T C 1.730 176.440 174.700 0.017 0.000 1.046 54 T CA 1.209 63.307 62.100 -0.003 0.000 1.139 54 T CB -0.167 68.697 68.868 -0.006 0.000 0.871 54 T HN 0.195 nan 8.240 nan 0.000 0.454 55 R N 0.585 121.105 120.500 0.035 0.000 2.096 55 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 55 R C 2.851 179.173 176.300 0.035 0.000 1.127 55 R CA 1.322 57.444 56.100 0.038 0.000 0.968 55 R CB -0.702 29.624 30.300 0.044 0.000 0.861 55 R HN 0.423 nan 8.270 nan 0.000 0.440 56 G N 0.571 109.389 108.800 0.031 0.000 2.418 56 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 56 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 56 G C 1.488 176.411 174.900 0.039 0.000 1.158 56 G CA 0.611 45.729 45.100 0.031 0.000 0.771 56 G HN 0.117 nan 8.290 nan 0.000 0.545 57 V N 0.744 120.678 119.914 0.033 0.000 2.295 57 V HA -0.140 3.980 4.120 -0.000 0.000 0.246 57 V C 2.700 178.839 176.094 0.075 0.000 1.049 57 V CA 1.693 64.018 62.300 0.042 0.000 1.024 57 V CB -0.464 31.367 31.823 0.013 0.000 0.648 57 V HN 0.356 nan 8.190 nan 0.000 0.447 58 L N 0.217 121.472 121.223 0.052 0.000 2.079 58 L HA -0.190 4.149 4.340 -0.000 0.000 0.210 58 L C 2.381 179.335 176.870 0.140 0.000 1.081 58 L CA 2.158 57.045 54.840 0.078 0.000 0.752 58 L CB -0.713 41.367 42.059 0.035 0.000 0.896 58 L HN 0.241 nan 8.230 nan 0.000 0.433 59 K N -1.148 119.308 120.400 0.092 0.000 2.002 59 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 59 K C 1.912 178.563 176.600 0.083 0.000 1.048 59 K CA 1.910 58.244 56.287 0.078 0.000 0.930 59 K CB -0.169 32.361 32.500 0.050 0.000 0.714 59 K HN 0.274 nan 8.250 nan 0.000 0.438 60 V N 1.174 121.139 119.914 0.085 0.000 2.287 60 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 60 V C 2.060 178.208 176.094 0.090 0.000 1.053 60 V CA 2.086 64.429 62.300 0.072 0.000 1.027 60 V CB -0.669 31.195 31.823 0.069 0.000 0.646 60 V HN 0.343 nan 8.190 nan 0.000 0.447 61 F N 0.335 120.286 119.950 0.001 0.000 2.065 61 F HA -0.224 4.303 4.527 0.000 0.000 0.298 61 F C 2.105 177.905 175.800 0.000 0.000 1.112 61 F CA 1.872 59.873 58.000 0.000 0.000 1.212 61 F CB -0.267 38.732 39.000 -0.001 0.000 0.975 61 F HN 0.014 nan 8.300 nan 0.000 0.476 62 L N 0.005 121.301 121.223 0.122 0.000 2.056 62 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 62 L C 2.422 179.251 176.870 -0.068 0.000 1.078 62 L CA 1.622 56.469 54.840 0.011 0.000 0.749 62 L CB -0.751 41.371 42.059 0.104 0.000 0.901 62 L HN 0.195 nan 8.230 nan 0.000 0.433 63 E N 0.005 120.187 120.200 -0.031 0.000 2.085 63 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 63 E C 1.920 178.476 176.600 -0.074 0.000 0.994 63 E CA 1.359 57.737 56.400 -0.036 0.000 0.801 63 E CB -0.105 29.587 29.700 -0.013 0.000 0.743 63 E HN 0.478 nan 8.360 nan 0.000 0.453 64 N N 0.253 118.884 118.700 -0.115 0.000 2.106 64 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 64 N C 1.968 177.378 175.510 -0.167 0.000 1.029 64 N CA 0.955 53.924 53.050 -0.135 0.000 0.848 64 N CB -0.351 38.046 38.487 -0.151 0.000 1.007 64 N HN 0.019 nan 8.380 nan 0.000 0.423 65 V N 1.712 121.462 119.914 -0.274 0.000 2.323 65 V HA -0.101 4.018 4.120 -0.000 0.000 0.244 65 V C 2.309 178.338 176.094 -0.108 0.000 1.041 65 V CA 1.060 63.218 62.300 -0.236 0.000 1.025 65 V CB -0.395 31.200 31.823 -0.380 0.000 0.656 65 V HN 0.192 nan 8.190 nan 0.000 0.451 66 I N -0.198 120.315 120.570 -0.094 0.000 2.226 66 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 66 I C 2.777 178.883 176.117 -0.019 0.000 1.100 66 I CA 1.677 62.953 61.300 -0.040 0.000 1.374 66 I CB -0.466 37.517 38.000 -0.029 0.000 1.057 66 I HN 0.245 nan 8.210 nan 0.000 0.413 67 R N 1.120 121.600 120.500 -0.034 0.000 2.094 67 R HA -0.242 4.098 4.340 -0.000 0.000 0.239 67 R C 1.810 178.095 176.300 -0.024 0.000 1.137 67 R CA 2.477 58.560 56.100 -0.028 0.000 0.943 67 R CB -0.250 30.027 30.300 -0.039 0.000 0.850 67 R HN 0.294 nan 8.270 nan 0.000 0.433 68 D N -0.037 120.350 120.400 -0.021 0.000 2.144 68 D HA -0.076 4.563 4.640 -0.000 0.000 0.200 68 D C 1.728 178.095 176.300 0.111 0.000 0.978 68 D CA 1.383 55.377 54.000 -0.010 0.000 0.833 68 D CB -0.260 40.555 40.800 0.025 0.000 0.961 68 D HN 0.399 nan 8.370 nan 0.000 0.470 69 A N 0.454 123.356 122.820 0.137 0.000 1.883 69 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 69 A C 2.432 180.116 177.584 0.166 0.000 1.186 69 A CA 1.428 53.580 52.037 0.191 0.000 0.624 69 A CB -0.797 18.247 19.000 0.074 0.000 0.822 69 A HN 0.160 nan 8.150 nan 0.000 0.444 70 V N -0.292 119.670 119.914 0.080 0.000 2.515 70 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 70 V C 2.661 178.786 176.094 0.053 0.000 1.058 70 V CA 2.303 64.639 62.300 0.059 0.000 1.064 70 V CB -1.318 30.520 31.823 0.026 0.000 0.675 70 V HN 0.600 nan 8.190 nan 0.000 0.461 71 T N -0.787 113.769 114.554 0.003 0.000 2.759 71 T HA -0.219 4.130 4.350 -0.000 0.000 0.269 71 T C 1.735 176.400 174.700 -0.058 0.000 1.042 71 T CA 1.863 63.921 62.100 -0.071 0.000 1.140 71 T CB -0.384 68.371 68.868 -0.189 0.000 0.864 71 T HN 0.527 nan 8.240 nan 0.000 0.455 72 Y N 1.485 121.811 120.300 0.044 0.000 2.242 72 Y HA -0.134 4.416 4.550 -0.000 0.000 0.291 72 Y C 2.997 178.962 175.900 0.108 0.000 1.137 72 Y CA 1.031 59.172 58.100 0.069 0.000 1.181 72 Y CB -0.614 37.899 38.460 0.089 0.000 0.989 72 Y HN 0.186 nan 8.280 nan 0.000 0.527 73 T N -0.352 114.338 114.554 0.228 0.000 2.737 73 T HA -0.180 4.170 4.350 -0.000 0.000 0.265 73 T C 1.562 176.333 174.700 0.118 0.000 1.038 73 T CA 1.649 63.840 62.100 0.152 0.000 1.144 73 T CB -0.277 68.652 68.868 0.101 0.000 0.866 73 T HN 0.396 nan 8.240 nan 0.000 0.434 74 E N 0.056 120.313 120.200 0.095 0.000 2.110 74 E HA -0.190 4.159 4.350 -0.000 0.000 0.193 74 E C 2.100 178.745 176.600 0.075 0.000 0.988 74 E CA 1.124 57.562 56.400 0.064 0.000 0.804 74 E CB -0.206 29.519 29.700 0.041 0.000 0.745 74 E HN 0.613 nan 8.360 nan 0.000 0.458 75 H N 0.552 119.636 119.070 0.022 0.000 2.319 75 H HA -0.043 4.513 4.556 -0.000 0.000 0.299 75 H C 1.710 177.061 175.328 0.037 0.000 1.092 75 H CA 1.795 57.855 56.048 0.020 0.000 1.302 75 H CB -0.036 29.738 29.762 0.019 0.000 1.373 75 H HN 0.130 nan 8.280 nan 0.000 0.497 76 A N 0.225 123.121 122.820 0.126 0.000 2.239 76 A HA 0.033 4.353 4.320 -0.000 0.000 0.209 76 A C 0.733 178.321 177.584 0.006 0.000 1.171 76 A CA 0.637 52.712 52.037 0.065 0.000 0.768 76 A CB -0.388 18.693 19.000 0.136 0.000 0.790 76 A HN 0.597 nan 8.150 nan 0.000 0.478 77 K N -0.984 119.411 120.400 -0.009 0.000 3.096 77 K HA -0.181 4.139 4.320 -0.000 0.000 0.266 77 K C -0.321 176.286 176.600 0.011 0.000 1.043 77 K CA 0.843 57.123 56.287 -0.011 0.000 0.758 77 K CB -1.178 31.302 32.500 -0.034 0.000 1.260 77 K HN 0.644 nan 8.250 nan 0.000 0.481 78 R N 0.038 120.557 120.500 0.030 0.000 2.732 78 R HA 0.272 4.612 4.340 -0.000 0.000 0.278 78 R C 0.716 177.035 176.300 0.031 0.000 0.976 78 R CA -0.865 55.254 56.100 0.033 0.000 0.963 78 R CB 0.925 31.252 30.300 0.046 0.000 1.150 78 R HN -0.098 nan 8.270 nan 0.000 0.478 79 K N -0.162 120.253 120.400 0.025 0.000 2.379 79 K HA 0.114 4.434 4.320 -0.000 0.000 0.194 79 K C -0.167 176.448 176.600 0.025 0.000 1.031 79 K CA 0.680 56.980 56.287 0.022 0.000 1.037 79 K CB 0.844 33.354 32.500 0.017 0.000 0.824 79 K HN 0.429 nan 8.250 nan 0.000 0.516 80 T N 0.643 115.214 114.554 0.028 0.000 2.797 80 T HA 0.313 4.663 4.350 -0.000 0.000 0.279 80 T C -0.560 174.160 174.700 0.033 0.000 0.991 80 T CA -0.735 61.381 62.100 0.026 0.000 0.979 80 T CB 1.948 70.830 68.868 0.023 0.000 0.943 80 T HN -0.313 nan 8.240 nan 0.000 0.444 81 V N 5.039 124.970 119.914 0.028 0.000 2.439 81 V HA 0.238 4.357 4.120 -0.000 0.000 0.271 81 V C 1.228 177.331 176.094 0.015 0.000 1.040 81 V CA -0.419 61.898 62.300 0.029 0.000 1.002 81 V CB -0.051 31.784 31.823 0.020 0.000 1.000 81 V HN 1.101 nan 8.190 nan 0.000 0.477 82 T N 2.529 117.094 114.554 0.018 0.000 2.902 82 T HA 0.582 4.932 4.350 -0.000 0.000 0.280 82 T C 1.361 176.038 174.700 -0.038 0.000 0.992 82 T CA -0.079 62.021 62.100 -0.000 0.000 1.015 82 T CB 1.778 70.653 68.868 0.013 0.000 1.044 82 T HN 0.644 nan 8.240 nan 0.000 0.520 83 A N 1.666 124.458 122.820 -0.048 0.000 1.908 83 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 83 A C 2.389 179.876 177.584 -0.162 0.000 1.181 83 A CA 1.547 53.530 52.037 -0.091 0.000 0.627 83 A CB -0.921 18.069 19.000 -0.016 0.000 0.818 83 A HN 0.796 nan 8.150 nan 0.000 0.445 84 M N 0.039 119.525 119.600 -0.189 0.000 2.149 84 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 84 M C 1.473 177.479 176.300 -0.489 0.000 1.064 84 M CA 1.380 56.413 55.300 -0.445 0.000 1.102 84 M CB -1.617 30.767 32.600 -0.360 0.000 1.369 84 M HN 0.367 nan 8.290 nan 0.000 0.408 85 D N 0.216 120.518 120.400 -0.164 0.000 2.116 85 D HA -0.123 4.517 4.640 -0.000 0.000 0.193 85 D C 2.259 178.514 176.300 -0.075 0.000 0.998 85 D CA 1.219 55.192 54.000 -0.045 0.000 0.836 85 D CB -0.281 40.560 40.800 0.069 0.000 0.951 85 D HN 0.188 nan 8.370 nan 0.000 0.449 86 V N 0.676 120.526 119.914 -0.106 0.000 2.358 86 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 86 V C 2.695 178.709 176.094 -0.133 0.000 1.047 86 V CA 0.957 63.195 62.300 -0.104 0.000 1.035 86 V CB -0.477 31.260 31.823 -0.144 0.000 0.658 86 V HN 0.046 nan 8.190 nan 0.000 0.452 87 V N -0.775 119.005 119.914 -0.224 0.000 2.287 87 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 87 V C 2.178 178.176 176.094 -0.160 0.000 1.053 87 V CA 2.318 64.491 62.300 -0.212 0.000 1.027 87 V CB -0.890 30.753 31.823 -0.300 0.000 0.646 87 V HN 0.546 nan 8.190 nan 0.000 0.447 88 Y N 0.336 120.528 120.300 -0.179 0.000 2.181 88 Y HA -0.207 4.342 4.550 -0.000 0.000 0.288 88 Y C 2.601 178.428 175.900 -0.122 0.000 1.146 88 Y CA 0.906 58.839 58.100 -0.279 0.000 1.164 88 Y CB -0.531 37.478 38.460 -0.751 0.000 0.982 88 Y HN 0.236 nan 8.280 nan 0.000 0.515 89 A N 0.551 123.432 122.820 0.101 0.000 1.883 89 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 89 A C 2.192 179.827 177.584 0.084 0.000 1.186 89 A CA 1.688 53.842 52.037 0.196 0.000 0.624 89 A CB -1.127 17.957 19.000 0.141 0.000 0.822 89 A HN 0.474 nan 8.150 nan 0.000 0.444 90 L N -0.841 120.398 121.223 0.027 0.000 2.046 90 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 90 L C 2.646 179.543 176.870 0.044 0.000 1.077 90 L CA 2.006 56.855 54.840 0.014 0.000 0.747 90 L CB -0.416 41.650 42.059 0.012 0.000 0.896 90 L HN 0.466 nan 8.230 nan 0.000 0.432 91 K N 0.147 120.588 120.400 0.067 0.000 2.057 91 K HA -0.195 4.124 4.320 -0.000 0.000 0.207 91 K C 2.339 178.986 176.600 0.079 0.000 1.049 91 K CA 1.226 57.562 56.287 0.082 0.000 0.931 91 K CB -0.038 32.533 32.500 0.118 0.000 0.714 91 K HN 0.089 nan 8.250 nan 0.000 0.440 92 R N 0.368 120.928 120.500 0.101 0.000 2.127 92 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 92 R C 1.389 177.720 176.300 0.052 0.000 1.134 92 R CA 1.705 57.860 56.100 0.091 0.000 0.975 92 R CB 0.034 30.416 30.300 0.137 0.000 0.865 92 R HN 0.430 nan 8.270 nan 0.000 0.447 93 Q N -0.995 118.829 119.800 0.039 0.000 2.222 93 Q HA 0.145 4.485 4.340 -0.000 0.000 0.206 93 Q C 0.363 176.380 176.000 0.029 0.000 0.877 93 Q CA 0.342 56.157 55.803 0.019 0.000 0.958 93 Q CB 1.225 29.955 28.738 -0.014 0.000 1.075 93 Q HN 0.461 nan 8.270 nan 0.000 0.483 94 G N 2.316 111.137 108.800 0.035 0.000 2.246 94 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.273 94 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.273 94 G C 0.043 174.963 174.900 0.034 0.000 1.055 94 G CA -0.045 45.075 45.100 0.032 0.000 0.851 94 G HN 0.346 nan 8.290 nan 0.000 0.500 95 R N 0.291 120.815 120.500 0.039 0.000 2.701 95 R HA 0.219 4.558 4.340 -0.000 0.000 0.281 95 R C 0.216 176.532 176.300 0.027 0.000 1.367 95 R CA -0.348 55.778 56.100 0.044 0.000 1.510 95 R CB 0.418 30.776 30.300 0.096 0.000 1.306 95 R HN 0.258 nan 8.270 nan 0.000 0.682 96 T N 1.786 116.342 114.554 0.003 0.000 2.923 96 T HA -0.009 4.341 4.350 -0.000 0.000 0.304 96 T C -0.116 174.558 174.700 -0.044 0.000 1.044 96 T CA 0.436 62.536 62.100 -0.000 0.000 1.141 96 T CB 0.574 69.432 68.868 -0.016 0.000 1.023 96 T HN 0.103 nan 8.240 nan 0.000 0.533 97 L N 4.541 125.794 121.223 0.049 0.000 2.356 97 L HA 0.500 4.840 4.340 -0.000 0.000 0.277 97 L C -1.535 175.515 176.870 0.301 0.000 0.996 97 L CA -0.807 54.095 54.840 0.103 0.000 0.822 97 L CB 0.978 43.115 42.059 0.131 0.000 1.256 97 L HN 0.466 nan 8.230 nan 0.000 0.413 98 Y N 3.738 124.095 120.300 0.095 0.000 2.323 98 Y HA 0.635 5.185 4.550 -0.000 0.000 0.331 98 Y C 1.203 177.119 175.900 0.027 0.000 1.092 98 Y CA -1.088 57.044 58.100 0.054 0.000 1.150 98 Y CB 1.774 40.246 38.460 0.019 0.000 1.200 98 Y HN 0.749 nan 8.280 nan 0.000 0.472 99 G N 1.817 110.669 108.800 0.087 0.000 2.155 99 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.135 99 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.135 99 G C -0.257 174.286 174.900 -0.595 0.000 1.023 99 G CA -0.214 44.750 45.100 -0.226 0.000 0.688 99 G HN 0.574 nan 8.290 nan 0.000 0.499 100 F N -0.269 119.680 119.950 -0.003 0.000 3.021 100 F HA 0.489 5.016 4.527 -0.001 0.000 0.376 100 F C 1.182 176.945 175.800 -0.061 0.000 1.075 100 F CA 0.664 58.646 58.000 -0.029 0.000 1.073 100 F CB 1.390 40.371 39.000 -0.032 0.000 1.243 100 F HN 1.006 nan 8.300 nan 0.000 0.540 101 G N -0.133 108.706 108.800 0.066 0.000 2.340 101 G HA2 0.466 4.426 3.960 -0.000 0.000 0.527 101 G HA3 0.466 4.426 3.960 -0.000 0.000 0.527 101 G C -0.217 174.662 174.900 -0.036 0.000 1.381 101 G CA -0.158 44.938 45.100 -0.008 0.000 1.001 101 G HN 1.006 nan 8.290 nan 0.000 0.626 102 G N 0.000 108.774 108.800 -0.043 0.000 5.446 102 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 102 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925