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 3mgs_1_A DATA FIRST_RESID 37 DATA SEQUENCE KPHRYRPGTV ALREIRRYQK STELLIRKLP FQRLVREIAQ DFKTDLRFQS DATA SEQUENCE SAVMALQEAS EAYLVALFED TNLCAIHAKR VTIMPKDIQL ARRIRGERA 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 37 K HA 0.000 nan 4.320 nan 0.000 0.191 37 K C 0.000 176.597 176.600 -0.005 0.000 0.988 37 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 37 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 38 P HA 0.242 nan 4.420 nan 0.000 0.274 38 P C -0.846 176.456 177.300 0.003 0.000 1.256 38 P CA -0.441 62.662 63.100 0.005 0.000 0.795 38 P CB 0.401 32.100 31.700 -0.001 0.000 1.038 39 H N 1.832 120.847 119.070 -0.092 0.000 2.552 39 H HA 0.372 4.928 4.556 -0.001 0.000 0.311 39 H C -0.573 174.643 175.328 -0.187 0.000 1.071 39 H CA -0.362 55.594 56.048 -0.153 0.000 1.307 39 H CB 0.710 30.355 29.762 -0.194 0.000 1.416 39 H HN 0.302 nan 8.280 nan 0.000 0.464 40 R N 4.487 124.527 120.500 -0.767 0.000 2.621 40 R HA 0.231 4.571 4.340 -0.001 0.000 0.292 40 R C -1.045 174.842 176.300 -0.688 0.000 0.969 40 R CA -0.835 54.919 56.100 -0.576 0.000 0.887 40 R CB 1.957 32.114 30.300 -0.238 0.000 1.180 40 R HN 0.549 nan 8.270 nan 0.000 0.450 41 Y N 2.022 122.141 120.300 -0.303 0.000 2.299 41 Y HA 0.226 4.775 4.550 -0.001 0.000 0.326 41 Y C 0.908 176.752 175.900 -0.092 0.000 1.164 41 Y CA -0.660 57.349 58.100 -0.153 0.000 1.234 41 Y CB 0.834 39.273 38.460 -0.034 0.000 1.219 41 Y HN 0.182 nan 8.280 nan 0.000 0.497 42 R N 3.160 123.731 120.500 0.120 0.000 2.698 42 R HA 0.070 4.410 4.340 -0.001 0.000 0.266 42 R C -2.557 173.771 176.300 0.047 0.000 1.026 42 R CA -1.520 54.611 56.100 0.052 0.000 1.102 42 R CB -0.392 29.933 30.300 0.042 0.000 0.978 42 R HN 0.378 nan 8.270 nan 0.000 0.436 43 P HA 0.038 nan 4.420 nan 0.000 0.268 43 P C 0.726 178.032 177.300 0.010 0.000 1.204 43 P CA 0.711 63.821 63.100 0.016 0.000 0.768 43 P CB 0.581 32.286 31.700 0.008 0.000 0.842 44 G N 1.882 110.684 108.800 0.003 0.000 2.232 44 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.226 44 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.226 44 G C 1.247 176.135 174.900 -0.021 0.000 0.996 44 G CA 0.509 45.604 45.100 -0.008 0.000 0.626 44 G HN 0.465 nan 8.290 nan 0.000 0.509 45 T N 0.874 115.416 114.554 -0.020 0.000 2.812 45 T HA 0.030 4.380 4.350 -0.001 0.000 0.264 45 T C 2.554 177.180 174.700 -0.123 0.000 1.042 45 T CA 2.010 64.072 62.100 -0.064 0.000 1.140 45 T CB -0.140 68.701 68.868 -0.045 0.000 0.870 45 T HN 0.374 nan 8.240 nan 0.000 0.445 46 V N 1.787 121.639 119.914 -0.103 0.000 2.453 46 V HA -0.055 4.065 4.120 -0.001 0.000 0.247 46 V C 2.882 178.935 176.094 -0.068 0.000 1.048 46 V CA 1.327 63.560 62.300 -0.112 0.000 1.049 46 V CB -1.339 30.449 31.823 -0.058 0.000 0.672 46 V HN 0.473 nan 8.190 nan 0.000 0.457 47 A N 0.583 123.380 122.820 -0.039 0.000 1.873 47 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 47 A C 2.191 179.757 177.584 -0.030 0.000 1.193 47 A CA 1.952 53.975 52.037 -0.024 0.000 0.629 47 A CB -0.732 18.256 19.000 -0.021 0.000 0.826 47 A HN 0.368 nan 8.150 nan 0.000 0.447 48 L N -0.343 120.855 121.223 -0.041 0.000 2.021 48 L HA -0.213 4.127 4.340 -0.001 0.000 0.215 48 L C 2.561 179.396 176.870 -0.059 0.000 1.074 48 L CA 2.441 57.254 54.840 -0.044 0.000 0.760 48 L CB -1.296 40.734 42.059 -0.048 0.000 0.889 48 L HN 0.558 nan 8.230 nan 0.000 0.433 49 R N -0.477 119.970 120.500 -0.088 0.000 2.152 49 R HA -0.159 4.180 4.340 -0.001 0.000 0.232 49 R C 2.100 178.329 176.300 -0.118 0.000 1.117 49 R CA 1.303 57.335 56.100 -0.114 0.000 0.981 49 R CB 0.093 30.300 30.300 -0.156 0.000 0.870 49 R HN 0.499 nan 8.270 nan 0.000 0.451 50 E N -0.048 120.103 120.200 -0.080 0.000 2.076 50 E HA -0.110 4.240 4.350 -0.001 0.000 0.190 50 E C 1.993 178.599 176.600 0.010 0.000 0.979 50 E CA 1.080 57.441 56.400 -0.065 0.000 0.807 50 E CB -0.017 29.731 29.700 0.080 0.000 0.761 50 E HN 0.337 nan 8.360 nan 0.000 0.454 51 I N 1.181 121.770 120.570 0.032 0.000 2.151 51 I HA -0.331 3.839 4.170 -0.001 0.000 0.243 51 I C 2.525 178.649 176.117 0.010 0.000 1.080 51 I CA 1.349 62.676 61.300 0.043 0.000 1.339 51 I CB -0.287 37.720 38.000 0.011 0.000 1.039 51 I HN 0.047 nan 8.210 nan 0.000 0.409 52 R N 0.094 120.572 120.500 -0.036 0.000 2.096 52 R HA -0.170 4.170 4.340 -0.001 0.000 0.235 52 R C 2.461 178.712 176.300 -0.082 0.000 1.127 52 R CA 1.254 57.324 56.100 -0.050 0.000 0.968 52 R CB -0.352 29.912 30.300 -0.060 0.000 0.861 52 R HN 0.379 nan 8.270 nan 0.000 0.440 53 R N 0.114 120.517 120.500 -0.163 0.000 2.062 53 R HA -0.133 4.206 4.340 -0.001 0.000 0.229 53 R C 1.558 177.708 176.300 -0.249 0.000 1.128 53 R CA 1.505 57.440 56.100 -0.276 0.000 0.960 53 R CB -0.208 29.806 30.300 -0.477 0.000 0.855 53 R HN 0.272 nan 8.270 nan 0.000 0.432 54 Y N 0.536 120.819 120.300 -0.027 0.000 2.457 54 Y HA 0.006 4.555 4.550 -0.001 0.000 0.292 54 Y C 2.229 178.118 175.900 -0.018 0.000 1.125 54 Y CA 0.535 58.621 58.100 -0.024 0.000 1.254 54 Y CB 0.269 38.712 38.460 -0.029 0.000 1.012 54 Y HN 0.190 nan 8.280 nan 0.000 0.555 55 Q N 0.013 119.875 119.800 0.103 0.000 2.435 55 Q HA -0.136 4.203 4.340 -0.001 0.000 0.207 55 Q C 1.764 177.786 176.000 0.036 0.000 0.956 55 Q CA 0.862 56.702 55.803 0.061 0.000 0.917 55 Q CB 0.106 28.866 28.738 0.037 0.000 0.997 55 Q HN 0.377 nan 8.270 nan 0.000 0.497 56 K N 0.499 120.911 120.400 0.020 0.000 2.202 56 K HA -0.002 4.318 4.320 -0.001 0.000 0.201 56 K C 0.974 177.581 176.600 0.012 0.000 1.051 56 K CA 0.443 56.731 56.287 0.002 0.000 0.977 56 K CB 0.442 32.927 32.500 -0.026 0.000 0.792 56 K HN 0.115 nan 8.250 nan 0.000 0.469 57 S N -1.050 114.668 115.700 0.030 0.000 2.661 57 S HA 0.110 4.580 4.470 -0.001 0.000 0.265 57 S C 0.827 175.461 174.600 0.057 0.000 1.225 57 S CA 0.057 58.284 58.200 0.045 0.000 0.986 57 S CB 1.406 64.646 63.200 0.067 0.000 1.008 57 S HN 0.279 nan 8.310 nan 0.000 0.565 58 T N -3.128 111.453 114.554 0.046 0.000 3.087 58 T HA 0.182 4.531 4.350 -0.001 0.000 0.283 58 T C 0.222 174.937 174.700 0.025 0.000 0.956 58 T CA -0.221 61.899 62.100 0.033 0.000 0.894 58 T CB -0.272 68.608 68.868 0.020 0.000 1.160 58 T HN 0.793 nan 8.240 nan 0.000 0.532 59 E N 2.704 122.925 120.200 0.035 0.000 2.392 59 E HA 0.191 4.541 4.350 -0.001 0.000 0.264 59 E C -0.181 176.418 176.600 -0.001 0.000 1.024 59 E CA -0.427 55.984 56.400 0.019 0.000 0.903 59 E CB 0.758 30.477 29.700 0.033 0.000 0.963 59 E HN 0.514 nan 8.360 nan 0.000 0.432 60 L N 2.564 123.768 121.223 -0.031 0.000 2.483 60 L HA -0.023 4.316 4.340 -0.001 0.000 0.275 60 L C 1.319 178.148 176.870 -0.069 0.000 1.220 60 L CA -0.059 54.741 54.840 -0.067 0.000 0.833 60 L CB 0.114 42.107 42.059 -0.110 0.000 1.102 60 L HN 0.579 nan 8.230 nan 0.000 0.490 61 L N 2.657 123.823 121.223 -0.096 0.000 2.817 61 L HA 0.336 4.675 4.340 -0.001 0.000 0.248 61 L C 0.195 177.013 176.870 -0.088 0.000 1.133 61 L CA -0.027 54.744 54.840 -0.116 0.000 0.935 61 L CB 0.381 42.325 42.059 -0.191 0.000 1.266 61 L HN 0.459 nan 8.230 nan 0.000 0.535 62 I N 0.610 121.133 120.570 -0.078 0.000 2.385 62 I HA 0.226 4.396 4.170 -0.001 0.000 0.294 62 I C 0.240 176.338 176.117 -0.031 0.000 0.988 62 I CA -0.720 60.559 61.300 -0.035 0.000 1.265 62 I CB 1.276 39.273 38.000 -0.004 0.000 1.388 62 I HN 0.031 nan 8.210 nan 0.000 0.480 63 R N 4.551 125.056 120.500 0.008 0.000 2.504 63 R HA -0.048 4.292 4.340 -0.001 0.000 0.291 63 R C 1.226 177.550 176.300 0.040 0.000 0.974 63 R CA -0.026 56.085 56.100 0.018 0.000 1.077 63 R CB 0.197 30.514 30.300 0.027 0.000 0.926 63 R HN 0.540 nan 8.270 nan 0.000 0.407 64 K N 2.431 122.843 120.400 0.020 0.000 2.044 64 K HA -0.227 4.093 4.320 -0.001 0.000 0.210 64 K C 1.617 178.274 176.600 0.095 0.000 1.049 64 K CA 1.609 57.915 56.287 0.033 0.000 0.927 64 K CB -0.018 32.488 32.500 0.010 0.000 0.713 64 K HN 0.511 nan 8.250 nan 0.000 0.443 65 L N 0.872 122.134 121.223 0.066 0.000 2.068 65 L HA 0.019 4.358 4.340 -0.001 0.000 0.204 65 L C -1.366 175.539 176.870 0.058 0.000 1.076 65 L CA 1.152 56.026 54.840 0.055 0.000 0.753 65 L CB -0.810 41.267 42.059 0.030 0.000 0.910 65 L HN 0.064 nan 8.230 nan 0.000 0.439 66 P HA -0.236 nan 4.420 nan 0.000 0.217 66 P C 1.586 178.919 177.300 0.054 0.000 1.148 66 P CA 1.654 64.782 63.100 0.045 0.000 0.828 66 P CB -0.239 31.494 31.700 0.055 0.000 0.783 67 F N 0.256 120.184 119.950 -0.036 0.000 2.113 67 F HA -0.157 4.369 4.527 -0.001 0.000 0.297 67 F C 2.533 178.285 175.800 -0.079 0.000 1.103 67 F CA 1.521 59.493 58.000 -0.046 0.000 1.248 67 F CB -0.650 38.328 39.000 -0.036 0.000 0.999 67 F HN -0.155 nan 8.300 nan 0.000 0.475 68 Q N 0.118 119.980 119.800 0.104 0.000 2.135 68 Q HA -0.236 4.103 4.340 -0.001 0.000 0.204 68 Q C 2.460 178.355 176.000 -0.174 0.000 0.981 68 Q CA 1.593 57.365 55.803 -0.052 0.000 0.856 68 Q CB -0.132 28.608 28.738 0.003 0.000 0.902 68 Q HN 0.387 nan 8.270 nan 0.000 0.425 69 R N -0.128 120.304 120.500 -0.113 0.000 2.080 69 R HA -0.192 4.148 4.340 -0.001 0.000 0.236 69 R C 2.394 178.587 176.300 -0.178 0.000 1.137 69 R CA 1.441 57.471 56.100 -0.117 0.000 0.943 69 R CB -0.524 29.735 30.300 -0.067 0.000 0.846 69 R HN 0.261 nan 8.270 nan 0.000 0.431 70 L N 0.882 121.968 121.223 -0.229 0.000 2.012 70 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 70 L C 2.188 178.858 176.870 -0.333 0.000 1.073 70 L CA 1.574 56.250 54.840 -0.272 0.000 0.748 70 L CB -0.508 41.357 42.059 -0.323 0.000 0.891 70 L HN -0.065 nan 8.230 nan 0.000 0.431 71 V N -0.018 119.602 119.914 -0.490 0.000 2.252 71 V HA -0.355 3.764 4.120 -0.001 0.000 0.249 71 V C 2.735 178.624 176.094 -0.341 0.000 1.056 71 V CA 2.347 64.366 62.300 -0.470 0.000 1.022 71 V CB -0.682 30.774 31.823 -0.611 0.000 0.641 71 V HN 0.470 nan 8.190 nan 0.000 0.445 72 R N -0.387 119.900 120.500 -0.356 0.000 2.091 72 R HA -0.214 4.126 4.340 -0.001 0.000 0.238 72 R C 2.446 178.704 176.300 -0.070 0.000 1.136 72 R CA 1.827 57.819 56.100 -0.179 0.000 0.959 72 R CB -0.393 29.823 30.300 -0.139 0.000 0.856 72 R HN 0.670 nan 8.270 nan 0.000 0.437 73 E N 1.055 121.190 120.200 -0.109 0.000 2.051 73 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 73 E C 1.964 178.495 176.600 -0.115 0.000 0.991 73 E CA 1.222 57.565 56.400 -0.096 0.000 0.799 73 E CB -0.041 29.598 29.700 -0.101 0.000 0.748 73 E HN 0.305 nan 8.360 nan 0.000 0.449 74 I N 1.073 121.571 120.570 -0.120 0.000 2.226 74 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 74 I C 2.611 178.627 176.117 -0.168 0.000 1.100 74 I CA 1.110 62.326 61.300 -0.140 0.000 1.374 74 I CB -0.289 37.681 38.000 -0.050 0.000 1.057 74 I HN 0.180 nan 8.210 nan 0.000 0.413 75 A N -0.004 122.839 122.820 0.039 0.000 1.933 75 A HA -0.289 4.031 4.320 -0.001 0.000 0.218 75 A C 2.228 179.851 177.584 0.066 0.000 1.175 75 A CA 1.835 54.007 52.037 0.225 0.000 0.628 75 A CB -0.638 18.616 19.000 0.423 0.000 0.814 75 A HN 0.428 nan 8.150 nan 0.000 0.444 76 Q N 0.507 120.303 119.800 -0.008 0.000 2.181 76 Q HA -0.202 4.138 4.340 -0.001 0.000 0.205 76 Q C 1.156 177.082 176.000 -0.124 0.000 0.980 76 Q CA 2.042 57.825 55.803 -0.035 0.000 0.862 76 Q CB -0.356 28.360 28.738 -0.037 0.000 0.905 76 Q HN 0.663 nan 8.270 nan 0.000 0.429 77 D N -1.008 119.211 120.400 -0.302 0.000 2.218 77 D HA -0.145 4.495 4.640 -0.001 0.000 0.204 77 D C 1.140 177.205 176.300 -0.392 0.000 0.976 77 D CA 1.045 54.787 54.000 -0.430 0.000 0.853 77 D CB -0.075 40.316 40.800 -0.681 0.000 0.939 77 D HN 0.415 nan 8.370 nan 0.000 0.481 78 F N 0.006 119.961 119.950 0.009 0.000 2.505 78 F HA 0.223 4.750 4.527 -0.001 0.000 0.289 78 F C 1.242 177.042 175.800 -0.001 0.000 1.101 78 F CA -0.044 57.958 58.000 0.003 0.000 1.446 78 F CB 0.663 39.666 39.000 0.005 0.000 1.123 78 F HN -0.313 nan 8.300 nan 0.000 0.564 79 K N 0.208 120.701 120.400 0.154 0.000 2.562 79 K HA 0.287 4.607 4.320 -0.001 0.000 0.267 79 K C -1.013 175.617 176.600 0.050 0.000 0.938 79 K CA -0.552 55.785 56.287 0.082 0.000 0.840 79 K CB 1.869 34.412 32.500 0.070 0.000 1.390 79 K HN -0.002 nan 8.250 nan 0.000 0.428 80 T N -0.505 114.066 114.554 0.028 0.000 2.943 80 T HA 0.320 4.669 4.350 -0.001 0.000 0.284 80 T C -0.008 174.704 174.700 0.019 0.000 1.015 80 T CA -0.218 61.895 62.100 0.021 0.000 1.042 80 T CB 1.188 70.062 68.868 0.009 0.000 1.055 80 T HN 0.733 nan 8.240 nan 0.000 0.500 81 D N -0.032 120.382 120.400 0.024 0.000 2.718 81 D HA -0.141 4.498 4.640 -0.001 0.000 0.242 81 D C -0.789 175.524 176.300 0.021 0.000 1.123 81 D CA 0.366 54.380 54.000 0.022 0.000 0.690 81 D CB -1.470 39.337 40.800 0.012 0.000 1.059 81 D HN 0.666 nan 8.370 nan 0.000 0.429 82 L N 0.441 121.689 121.223 0.042 0.000 2.343 82 L HA 0.543 4.882 4.340 -0.001 0.000 0.275 82 L C 1.173 178.074 176.870 0.052 0.000 1.056 82 L CA -0.647 54.200 54.840 0.012 0.000 0.804 82 L CB 1.325 43.388 42.059 0.006 0.000 1.203 82 L HN -0.027 nan 8.230 nan 0.000 0.440 83 R N 1.582 122.066 120.500 -0.026 0.000 2.711 83 R HA 0.561 4.900 4.340 -0.001 0.000 0.284 83 R C -1.568 174.696 176.300 -0.060 0.000 0.968 83 R CA -0.570 55.556 56.100 0.044 0.000 0.924 83 R CB 1.990 32.304 30.300 0.023 0.000 1.162 83 R HN 0.267 nan 8.270 nan 0.000 0.465 84 F N 1.253 121.215 119.950 0.020 0.000 2.467 84 F HA 0.288 4.814 4.527 -0.001 0.000 0.336 84 F C 0.520 176.336 175.800 0.025 0.000 1.123 84 F CA -0.565 57.451 58.000 0.026 0.000 0.964 84 F CB 1.924 40.943 39.000 0.032 0.000 1.136 84 F HN 0.234 nan 8.300 nan 0.000 0.447 85 Q N 1.080 120.967 119.800 0.145 0.000 2.386 85 Q HA 0.021 4.360 4.340 -0.001 0.000 0.282 85 Q C 1.301 177.395 176.000 0.157 0.000 1.050 85 Q CA 0.459 56.331 55.803 0.115 0.000 0.918 85 Q CB 1.026 29.806 28.738 0.070 0.000 1.266 85 Q HN 0.881 nan 8.270 nan 0.000 0.423 86 S N 0.244 116.009 115.700 0.109 0.000 2.428 86 S HA -0.160 4.309 4.470 -0.001 0.000 0.230 86 S C 1.833 176.487 174.600 0.089 0.000 1.014 86 S CA 1.280 59.538 58.200 0.098 0.000 0.957 86 S CB -0.147 63.093 63.200 0.066 0.000 0.784 86 S HN 0.684 nan 8.310 nan 0.000 0.499 87 S N 2.466 118.213 115.700 0.078 0.000 2.383 87 S HA 0.124 4.593 4.470 -0.001 0.000 0.227 87 S C 2.140 176.793 174.600 0.088 0.000 1.026 87 S CA 0.795 59.035 58.200 0.066 0.000 0.981 87 S CB -1.049 62.180 63.200 0.049 0.000 0.818 87 S HN 0.820 nan 8.310 nan 0.000 0.472 88 A N 1.542 124.436 122.820 0.124 0.000 1.940 88 A HA 0.037 4.356 4.320 -0.001 0.000 0.219 88 A C 2.397 180.108 177.584 0.211 0.000 1.176 88 A CA 1.728 53.868 52.037 0.172 0.000 0.631 88 A CB -1.093 18.040 19.000 0.220 0.000 0.814 88 A HN 0.462 nan 8.150 nan 0.000 0.446 89 V N -0.256 119.777 119.914 0.199 0.000 2.358 89 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 89 V C 2.660 178.838 176.094 0.140 0.000 1.047 89 V CA 1.890 64.286 62.300 0.160 0.000 1.035 89 V CB -0.649 31.231 31.823 0.096 0.000 0.658 89 V HN 0.480 nan 8.190 nan 0.000 0.452 90 M N 0.123 119.771 119.600 0.079 0.000 2.086 90 M HA -0.128 4.351 4.480 -0.001 0.000 0.261 90 M C 2.460 178.772 176.300 0.020 0.000 1.067 90 M CA 2.175 57.487 55.300 0.019 0.000 1.116 90 M CB -1.769 30.839 32.600 0.013 0.000 1.348 90 M HN 0.379 nan 8.290 nan 0.000 0.407 91 A N 0.644 123.497 122.820 0.054 0.000 1.869 91 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 91 A C 2.367 179.992 177.584 0.068 0.000 1.203 91 A CA 2.014 54.084 52.037 0.055 0.000 0.638 91 A CB -1.251 17.790 19.000 0.068 0.000 0.831 91 A HN 0.495 nan 8.150 nan 0.000 0.450 92 L N -1.170 120.128 121.223 0.124 0.000 2.081 92 L HA -0.288 4.052 4.340 -0.001 0.000 0.212 92 L C 2.962 179.942 176.870 0.184 0.000 1.080 92 L CA 2.038 56.991 54.840 0.187 0.000 0.754 92 L CB -0.458 41.762 42.059 0.269 0.000 0.893 92 L HN 0.637 nan 8.230 nan 0.000 0.433 93 Q N -0.448 119.348 119.800 -0.007 0.000 2.083 93 Q HA -0.192 4.147 4.340 -0.001 0.000 0.198 93 Q C 2.157 178.029 176.000 -0.215 0.000 0.969 93 Q CA 1.027 56.554 55.803 -0.460 0.000 0.838 93 Q CB 0.175 28.392 28.738 -0.869 0.000 0.900 93 Q HN 0.351 nan 8.270 nan 0.000 0.436 94 E N 0.334 120.469 120.200 -0.107 0.000 2.070 94 E HA -0.235 4.114 4.350 -0.001 0.000 0.197 94 E C 1.818 178.417 176.600 -0.001 0.000 1.004 94 E CA 1.401 57.773 56.400 -0.047 0.000 0.805 94 E CB -0.285 29.404 29.700 -0.018 0.000 0.744 94 E HN 0.475 nan 8.360 nan 0.000 0.451 95 A N 0.695 123.532 122.820 0.028 0.000 1.898 95 A HA -0.110 4.210 4.320 -0.001 0.000 0.216 95 A C 2.490 180.133 177.584 0.098 0.000 1.181 95 A CA 1.717 53.789 52.037 0.059 0.000 0.620 95 A CB -0.349 18.684 19.000 0.056 0.000 0.819 95 A HN 0.187 nan 8.150 nan 0.000 0.442 96 S N -0.231 115.534 115.700 0.109 0.000 2.371 96 S HA -0.111 4.359 4.470 -0.001 0.000 0.224 96 S C 1.845 176.553 174.600 0.181 0.000 1.029 96 S CA 1.255 59.558 58.200 0.171 0.000 0.978 96 S CB -0.242 63.105 63.200 0.245 0.000 0.833 96 S HN 0.667 nan 8.310 nan 0.000 0.466 97 E N 1.495 121.742 120.200 0.079 0.000 2.047 97 E HA -0.056 4.294 4.350 -0.001 0.000 0.191 97 E C 2.472 179.111 176.600 0.065 0.000 0.987 97 E CA 0.888 57.319 56.400 0.052 0.000 0.799 97 E CB -0.306 29.378 29.700 -0.025 0.000 0.752 97 E HN 0.466 nan 8.360 nan 0.000 0.449 98 A N 1.430 124.287 122.820 0.062 0.000 1.884 98 A HA -0.274 4.046 4.320 -0.001 0.000 0.219 98 A C 2.114 179.742 177.584 0.073 0.000 1.197 98 A CA 1.948 54.021 52.037 0.060 0.000 0.637 98 A CB -1.134 17.902 19.000 0.061 0.000 0.827 98 A HN 0.450 nan 8.150 nan 0.000 0.450 99 Y N 0.331 120.630 120.300 -0.002 0.000 2.128 99 Y HA -0.199 4.350 4.550 -0.001 0.000 0.284 99 Y C 2.009 177.879 175.900 -0.050 0.000 1.154 99 Y CA 2.059 60.148 58.100 -0.019 0.000 1.149 99 Y CB -0.277 38.175 38.460 -0.013 0.000 0.976 99 Y HN 0.226 nan 8.280 nan 0.000 0.505 100 L N -1.274 119.901 121.223 -0.079 0.000 2.072 100 L HA -0.181 4.159 4.340 -0.001 0.000 0.205 100 L C 2.373 179.121 176.870 -0.203 0.000 1.079 100 L CA 0.981 55.667 54.840 -0.257 0.000 0.752 100 L CB -0.673 41.373 42.059 -0.022 0.000 0.906 100 L HN 0.146 nan 8.230 nan 0.000 0.436 101 V N 0.344 120.269 119.914 0.019 0.000 2.255 101 V HA -0.330 3.790 4.120 -0.001 0.000 0.247 101 V C 2.783 178.895 176.094 0.030 0.000 1.051 101 V CA 1.978 64.347 62.300 0.116 0.000 1.018 101 V CB -0.948 30.918 31.823 0.072 0.000 0.641 101 V HN 0.496 nan 8.190 nan 0.000 0.445 102 A N -0.323 122.458 122.820 -0.065 0.000 1.933 102 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 102 A C 2.164 179.650 177.584 -0.163 0.000 1.175 102 A CA 2.134 54.117 52.037 -0.089 0.000 0.628 102 A CB -0.574 18.372 19.000 -0.089 0.000 0.814 102 A HN 0.479 nan 8.150 nan 0.000 0.444 103 L N -1.415 119.599 121.223 -0.349 0.000 2.093 103 L HA -0.015 4.325 4.340 -0.001 0.000 0.208 103 L C 2.141 178.845 176.870 -0.276 0.000 1.085 103 L CA 1.744 56.329 54.840 -0.425 0.000 0.755 103 L CB -0.679 40.940 42.059 -0.733 0.000 0.904 103 L HN 0.403 nan 8.230 nan 0.000 0.435 104 F N 0.045 119.918 119.950 -0.128 0.000 2.216 104 F HA -0.183 4.343 4.527 -0.001 0.000 0.300 104 F C 2.326 178.093 175.800 -0.056 0.000 1.085 104 F CA 1.152 59.106 58.000 -0.077 0.000 1.326 104 F CB -0.136 38.827 39.000 -0.062 0.000 1.027 104 F HN 0.205 nan 8.300 nan 0.000 0.497 105 E N 0.297 120.562 120.200 0.109 0.000 2.031 105 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 105 E C 1.702 178.320 176.600 0.031 0.000 0.994 105 E CA 1.515 57.949 56.400 0.057 0.000 0.800 105 E CB -0.198 29.517 29.700 0.025 0.000 0.752 105 E HN 0.328 nan 8.360 nan 0.000 0.447 106 D N 0.053 120.448 120.400 -0.007 0.000 2.178 106 D HA -0.101 4.538 4.640 -0.001 0.000 0.201 106 D C 1.956 178.253 176.300 -0.004 0.000 0.980 106 D CA 1.122 55.111 54.000 -0.019 0.000 0.842 106 D CB -0.441 40.328 40.800 -0.051 0.000 0.948 106 D HN 0.098 nan 8.370 nan 0.000 0.472 107 T N 0.742 115.301 114.554 0.008 0.000 2.708 107 T HA -0.167 4.183 4.350 -0.001 0.000 0.266 107 T C 1.761 176.499 174.700 0.064 0.000 1.037 107 T CA 1.308 63.432 62.100 0.040 0.000 1.146 107 T CB -0.332 68.585 68.868 0.082 0.000 0.865 107 T HN 0.058 nan 8.240 nan 0.000 0.435 108 N N 0.820 119.569 118.700 0.080 0.000 2.205 108 N HA 0.010 4.749 4.740 -0.001 0.000 0.186 108 N C 1.684 177.224 175.510 0.050 0.000 1.015 108 N CA 0.869 53.956 53.050 0.063 0.000 0.862 108 N CB -0.432 38.088 38.487 0.056 0.000 0.986 108 N HN 0.337 nan 8.380 nan 0.000 0.429 109 L N -0.694 120.554 121.223 0.042 0.000 2.093 109 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 109 L C 2.079 178.984 176.870 0.059 0.000 1.085 109 L CA 0.716 55.582 54.840 0.043 0.000 0.755 109 L CB -0.285 41.788 42.059 0.024 0.000 0.904 109 L HN 0.333 nan 8.230 nan 0.000 0.435 110 C N -0.649 118.676 119.300 0.041 0.000 2.450 110 C HA -0.037 4.422 4.460 -0.001 0.000 0.279 110 C C 3.046 178.089 174.990 0.089 0.000 1.335 110 C CA 0.551 59.598 59.018 0.049 0.000 1.749 110 C CB -0.955 26.793 27.740 0.013 0.000 1.963 110 C HN 0.595 nan 8.230 nan 0.000 0.501 111 A N 0.719 123.580 122.820 0.069 0.000 1.897 111 A HA -0.042 4.277 4.320 -0.001 0.000 0.215 111 A C 1.983 179.605 177.584 0.063 0.000 1.181 111 A CA 1.295 53.369 52.037 0.061 0.000 0.620 111 A CB -0.555 18.474 19.000 0.048 0.000 0.821 111 A HN 0.551 nan 8.150 nan 0.000 0.443 112 I N -1.091 119.517 120.570 0.063 0.000 2.264 112 I HA -0.286 3.884 4.170 -0.001 0.000 0.248 112 I C 2.404 178.560 176.117 0.066 0.000 1.111 112 I CA 1.754 63.085 61.300 0.052 0.000 1.382 112 I CB -0.425 37.603 38.000 0.047 0.000 1.060 112 I HN 0.529 nan 8.210 nan 0.000 0.418 113 H N 0.887 119.961 119.070 0.008 0.000 2.457 113 H HA -0.065 4.491 4.556 -0.001 0.000 0.297 113 H C 1.784 177.116 175.328 0.006 0.000 1.092 113 H CA 1.458 57.510 56.048 0.006 0.000 1.309 113 H CB 0.175 29.941 29.762 0.006 0.000 1.382 113 H HN 0.326 nan 8.280 nan 0.000 0.535 114 A N -0.150 122.708 122.820 0.063 0.000 2.507 114 A HA 0.233 4.552 4.320 -0.001 0.000 0.270 114 A C 0.364 177.943 177.584 -0.008 0.000 1.318 114 A CA 0.009 52.057 52.037 0.017 0.000 0.924 114 A CB -0.172 18.863 19.000 0.057 0.000 1.061 114 A HN 0.484 nan 8.150 nan 0.000 0.516 115 K N -0.561 119.826 120.400 -0.022 0.000 3.117 115 K HA -0.179 4.140 4.320 -0.001 0.000 0.269 115 K C -0.155 176.444 176.600 -0.003 0.000 1.098 115 K CA 0.961 57.236 56.287 -0.019 0.000 0.785 115 K CB -1.328 31.154 32.500 -0.029 0.000 1.242 115 K HN 0.697 nan 8.250 nan 0.000 0.491 116 R N -0.503 120.003 120.500 0.009 0.000 2.939 116 R HA 0.514 4.854 4.340 -0.001 0.000 0.254 116 R C 1.039 177.348 176.300 0.014 0.000 1.123 116 R CA -0.309 55.798 56.100 0.012 0.000 1.020 116 R CB 1.292 31.603 30.300 0.018 0.000 1.206 116 R HN 0.056 nan 8.270 nan 0.000 0.491 117 V N -3.443 116.478 119.914 0.011 0.000 3.398 117 V HA 0.260 4.379 4.120 -0.001 0.000 0.298 117 V C -0.143 175.956 176.094 0.008 0.000 1.496 117 V CA -0.127 62.178 62.300 0.009 0.000 1.044 117 V CB 1.001 32.826 31.823 0.004 0.000 0.880 117 V HN 0.600 nan 8.190 nan 0.000 0.443 118 T N 4.475 119.037 114.554 0.012 0.000 2.788 118 T HA 0.676 5.025 4.350 -0.001 0.000 0.296 118 T C -0.011 174.703 174.700 0.023 0.000 1.009 118 T CA -0.143 61.964 62.100 0.012 0.000 0.949 118 T CB 1.431 70.305 68.868 0.011 0.000 0.946 118 T HN 0.552 nan 8.240 nan 0.000 0.453 119 I N 1.537 122.123 120.570 0.028 0.000 2.648 119 I HA 0.489 4.659 4.170 -0.001 0.000 0.284 119 I C -0.161 175.988 176.117 0.053 0.000 1.153 119 I CA -0.070 61.261 61.300 0.052 0.000 1.426 119 I CB 0.226 38.276 38.000 0.084 0.000 1.381 119 I HN 0.494 nan 8.210 nan 0.000 0.571 120 M N 5.633 125.265 119.600 0.054 0.000 2.690 120 M HA 0.419 4.898 4.480 -0.001 0.000 0.302 120 M C -1.865 174.464 176.300 0.049 0.000 1.234 120 M CA -1.573 53.755 55.300 0.046 0.000 0.853 120 M CB 2.163 34.784 32.600 0.034 0.000 1.748 120 M HN 0.276 nan 8.290 nan 0.000 0.469 121 P HA -0.227 nan 4.420 nan 0.000 0.216 121 P C 0.734 178.049 177.300 0.026 0.000 1.150 121 P CA 1.593 64.713 63.100 0.035 0.000 0.843 121 P CB -0.170 31.548 31.700 0.029 0.000 0.787 122 K N -0.743 119.672 120.400 0.024 0.000 2.152 122 K HA -0.169 4.150 4.320 -0.001 0.000 0.206 122 K C 1.278 177.889 176.600 0.019 0.000 1.048 122 K CA 1.678 57.977 56.287 0.020 0.000 0.933 122 K CB -0.835 31.677 32.500 0.021 0.000 0.721 122 K HN 0.104 nan 8.250 nan 0.000 0.447 123 D N 1.671 122.086 120.400 0.026 0.000 2.097 123 D HA -0.082 4.558 4.640 -0.001 0.000 0.197 123 D C 2.175 178.480 176.300 0.010 0.000 0.984 123 D CA 1.180 55.195 54.000 0.025 0.000 0.826 123 D CB -0.188 40.637 40.800 0.042 0.000 0.973 123 D HN 0.288 nan 8.370 nan 0.000 0.460 124 I N 0.909 121.485 120.570 0.010 0.000 2.226 124 I HA -0.292 3.878 4.170 -0.001 0.000 0.245 124 I C 2.507 178.610 176.117 -0.023 0.000 1.100 124 I CA 1.157 62.443 61.300 -0.023 0.000 1.374 124 I CB -0.310 37.671 38.000 -0.031 0.000 1.057 124 I HN -0.033 nan 8.210 nan 0.000 0.413 125 Q N 0.299 120.095 119.800 -0.006 0.000 2.084 125 Q HA -0.241 4.099 4.340 -0.001 0.000 0.202 125 Q C 2.246 178.242 176.000 -0.008 0.000 0.978 125 Q CA 1.600 57.401 55.803 -0.003 0.000 0.844 125 Q CB -0.221 28.520 28.738 0.004 0.000 0.898 125 Q HN 0.385 nan 8.270 nan 0.000 0.426 126 L N 0.513 121.731 121.223 -0.009 0.000 1.976 126 L HA -0.137 4.202 4.340 -0.001 0.000 0.209 126 L C 2.176 179.030 176.870 -0.026 0.000 1.071 126 L CA 2.185 57.016 54.840 -0.016 0.000 0.746 126 L CB -0.969 41.080 42.059 -0.017 0.000 0.890 126 L HN 0.154 nan 8.230 nan 0.000 0.432 127 A N -0.213 122.588 122.820 -0.031 0.000 1.903 127 A HA -0.301 4.018 4.320 -0.001 0.000 0.219 127 A C 2.445 180.008 177.584 -0.035 0.000 1.191 127 A CA 2.372 54.384 52.037 -0.041 0.000 0.638 127 A CB -0.719 18.248 19.000 -0.054 0.000 0.823 127 A HN 0.567 nan 8.150 nan 0.000 0.451 128 R N -1.307 119.176 120.500 -0.028 0.000 2.075 128 R HA -0.133 4.207 4.340 -0.001 0.000 0.232 128 R C 2.466 178.765 176.300 -0.001 0.000 1.126 128 R CA 1.527 57.623 56.100 -0.008 0.000 0.963 128 R CB -0.295 30.007 30.300 0.003 0.000 0.858 128 R HN 0.581 nan 8.270 nan 0.000 0.435 129 R N 1.546 122.042 120.500 -0.006 0.000 2.096 129 R HA -0.065 4.275 4.340 -0.001 0.000 0.235 129 R C 1.781 178.077 176.300 -0.008 0.000 1.127 129 R CA 1.561 57.658 56.100 -0.005 0.000 0.968 129 R CB -0.524 29.772 30.300 -0.006 0.000 0.861 129 R HN 0.228 nan 8.270 nan 0.000 0.440 130 I N 0.009 120.570 120.570 -0.016 0.000 2.617 130 I HA -0.079 4.091 4.170 -0.001 0.000 0.256 130 I C 2.066 178.175 176.117 -0.013 0.000 1.167 130 I CA 0.833 62.121 61.300 -0.020 0.000 1.469 130 I CB -0.181 37.799 38.000 -0.033 0.000 1.098 130 I HN 0.155 nan 8.210 nan 0.000 0.436 131 R N 0.863 121.358 120.500 -0.009 0.000 2.237 131 R HA -0.018 4.322 4.340 -0.001 0.000 0.219 131 R C 1.471 177.776 176.300 0.009 0.000 1.080 131 R CA 0.839 56.940 56.100 0.001 0.000 0.995 131 R CB -0.154 30.152 30.300 0.009 0.000 0.875 131 R HN 0.506 nan 8.270 nan 0.000 0.462 132 G N 0.543 109.346 108.800 0.006 0.000 2.141 132 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.242 132 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.242 132 G C 0.483 175.389 174.900 0.011 0.000 0.982 132 G CA 0.381 45.485 45.100 0.006 0.000 0.662 132 G HN 0.445 nan 8.290 nan 0.000 0.527 133 E N -0.558 119.654 120.200 0.019 0.000 2.285 133 E HA 0.054 4.404 4.350 -0.001 0.000 0.194 133 E C 2.538 179.147 176.600 0.016 0.000 0.997 133 E CA 0.798 57.213 56.400 0.025 0.000 0.845 133 E CB 0.026 29.757 29.700 0.052 0.000 0.782 133 E HN 0.639 nan 8.360 nan 0.000 0.491 134 R N -0.053 120.454 120.500 0.011 0.000 2.369 134 R HA 0.310 4.650 4.340 -0.001 0.000 0.210 134 R C 0.879 177.182 176.300 0.004 0.000 0.881 134 R CA 0.098 56.202 56.100 0.008 0.000 1.031 134 R CB 0.534 30.838 30.300 0.007 0.000 1.184 134 R HN -0.069 nan 8.270 nan 0.000 0.581 135 A N 0.000 122.822 122.820 0.003 0.000 2.254 135 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 135 A CA 0.000 52.038 52.037 0.001 0.000 0.836 135 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486