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 2pg4_1_A DATA FIRST_RESID 2 DATA SEQUENCE DDETLRLQFG HLIRILPTLL EFEKKGYEPS LAEIVKASGV SEKTFFXGLK DATA SEQUENCE DRLIRAGLVK EETLSYRVKT LKLTEKGRRL AECLEKCRDV L 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.303 176.300 0.004 0.000 2.045 2 D CA 0.000 54.002 54.000 0.003 0.000 0.868 2 D CB 0.000 40.801 40.800 0.002 0.000 0.688 3 D N 1.349 121.752 120.400 0.006 0.000 2.493 3 D HA -0.061 4.580 4.640 0.001 0.000 0.240 3 D C 1.190 177.496 176.300 0.010 0.000 1.142 3 D CA 0.494 54.499 54.000 0.008 0.000 0.872 3 D CB 1.087 41.893 40.800 0.011 0.000 1.173 3 D HN 0.033 nan 8.370 nan 0.000 0.467 4 E N 2.041 122.247 120.200 0.009 0.000 2.418 4 E HA -0.091 4.260 4.350 0.001 0.000 0.197 4 E C 1.175 177.785 176.600 0.017 0.000 1.026 4 E CA 0.387 56.793 56.400 0.010 0.000 0.862 4 E CB 0.312 30.014 29.700 0.004 0.000 0.799 4 E HN 0.538 nan 8.360 nan 0.000 0.518 5 T N 1.421 115.987 114.554 0.019 0.000 2.737 5 T HA -0.162 4.189 4.350 0.001 0.000 0.269 5 T C 1.900 176.622 174.700 0.037 0.000 1.040 5 T CA 0.931 63.049 62.100 0.030 0.000 1.142 5 T CB -0.127 68.759 68.868 0.031 0.000 0.861 5 T HN 0.225 nan 8.240 nan 0.000 0.456 6 L N 0.216 121.455 121.223 0.027 0.000 2.265 6 L HA -0.022 4.318 4.340 0.001 0.000 0.215 6 L C 2.587 179.473 176.870 0.027 0.000 1.117 6 L CA 1.151 56.006 54.840 0.024 0.000 0.782 6 L CB -0.441 41.625 42.059 0.013 0.000 0.914 6 L HN 0.173 nan 8.230 nan 0.000 0.441 7 R N -0.398 120.118 120.500 0.027 0.000 2.297 7 R HA 0.178 4.519 4.340 0.001 0.000 0.197 7 R C 0.442 176.767 176.300 0.042 0.000 0.943 7 R CA -0.016 56.101 56.100 0.028 0.000 1.038 7 R CB 0.039 30.352 30.300 0.021 0.000 0.957 7 R HN 0.266 nan 8.270 nan 0.000 0.484 8 L N 1.137 122.393 121.223 0.056 0.000 2.453 8 L HA 0.130 4.471 4.340 0.001 0.000 0.261 8 L C 0.749 177.670 176.870 0.085 0.000 1.179 8 L CA -0.255 54.633 54.840 0.081 0.000 0.813 8 L CB 0.423 42.534 42.059 0.086 0.000 1.110 8 L HN 0.069 nan 8.230 nan 0.000 0.466 9 Q N 0.309 120.158 119.800 0.081 0.000 2.299 9 Q HA 0.021 4.361 4.340 0.001 0.000 0.246 9 Q C 0.374 176.403 176.000 0.048 0.000 0.935 9 Q CA -0.304 55.495 55.803 -0.007 0.000 0.887 9 Q CB 0.969 29.546 28.738 -0.268 0.000 1.223 9 Q HN 0.543 nan 8.270 nan 0.000 0.439 10 F N 3.338 123.237 119.950 -0.086 0.000 2.113 10 F HA 0.016 4.543 4.527 0.001 0.000 0.297 10 F C 1.676 177.449 175.800 -0.046 0.000 1.103 10 F CA 2.056 60.028 58.000 -0.047 0.000 1.248 10 F CB -0.654 38.323 39.000 -0.039 0.000 0.999 10 F HN 0.774 nan 8.300 nan 0.000 0.475 11 G N -0.682 108.003 108.800 -0.192 0.000 2.476 11 G HA2 -0.320 3.640 3.960 0.001 0.000 0.218 11 G HA3 -0.320 3.640 3.960 0.001 0.000 0.218 11 G C 1.514 176.340 174.900 -0.123 0.000 1.164 11 G CA 1.336 46.293 45.100 -0.239 0.000 0.768 11 G HN 0.581 nan 8.290 nan 0.000 0.560 12 H N -0.069 118.967 119.070 -0.056 0.000 2.353 12 H HA -0.012 4.544 4.556 0.000 0.000 0.298 12 H C 2.680 177.981 175.328 -0.044 0.000 1.103 12 H CA 0.865 56.898 56.048 -0.026 0.000 1.293 12 H CB -0.064 29.703 29.762 0.007 0.000 1.372 12 H HN 0.239 nan 8.280 nan 0.000 0.501 13 L N 0.015 121.268 121.223 0.051 0.000 2.005 13 L HA -0.169 4.171 4.340 0.001 0.000 0.207 13 L C 2.507 179.324 176.870 -0.089 0.000 1.072 13 L CA 1.035 55.874 54.840 -0.002 0.000 0.744 13 L CB -0.234 41.840 42.059 0.024 0.000 0.895 13 L HN 0.257 nan 8.230 nan 0.000 0.433 14 I N -0.668 119.745 120.570 -0.263 0.000 2.567 14 I HA -0.267 3.903 4.170 0.001 0.000 0.257 14 I C 2.675 178.692 176.117 -0.165 0.000 1.184 14 I CA 1.139 62.255 61.300 -0.307 0.000 1.451 14 I CB -0.074 37.523 38.000 -0.671 0.000 1.089 14 I HN 0.162 nan 8.210 nan 0.000 0.441 15 R N 0.027 120.461 120.500 -0.109 0.000 2.052 15 R HA 0.036 4.376 4.340 0.001 0.000 0.224 15 R C 2.255 178.545 176.300 -0.016 0.000 1.149 15 R CA 1.511 57.582 56.100 -0.049 0.000 0.962 15 R CB -0.268 30.027 30.300 -0.008 0.000 0.856 15 R HN 0.294 nan 8.270 nan 0.000 0.433 16 I N 0.544 121.126 120.570 0.020 0.000 2.286 16 I HA -0.217 3.953 4.170 0.001 0.000 0.245 16 I C 1.899 178.045 176.117 0.049 0.000 1.104 16 I CA 0.757 62.088 61.300 0.052 0.000 1.397 16 I CB -0.044 38.016 38.000 0.100 0.000 1.072 16 I HN 0.078 nan 8.210 nan 0.000 0.417 17 L N 0.818 122.058 121.223 0.029 0.000 2.023 17 L HA -0.040 4.300 4.340 0.001 0.000 0.205 17 L C -0.328 176.554 176.870 0.021 0.000 1.073 17 L CA 2.232 57.091 54.840 0.032 0.000 0.745 17 L CB -1.837 40.237 42.059 0.026 0.000 0.900 17 L HN 0.063 nan 8.230 nan 0.000 0.435 18 P HA -0.143 nan 4.420 nan 0.000 0.216 18 P C 1.613 178.890 177.300 -0.039 0.000 1.150 18 P CA 1.594 64.680 63.100 -0.023 0.000 0.843 18 P CB -0.075 31.598 31.700 -0.045 0.000 0.787 19 T N -0.421 114.109 114.554 -0.039 0.000 2.684 19 T HA -0.132 4.219 4.350 0.001 0.000 0.267 19 T C 1.694 176.401 174.700 0.012 0.000 1.036 19 T CA 1.170 63.219 62.100 -0.084 0.000 1.148 19 T CB -0.912 67.941 68.868 -0.025 0.000 0.863 19 T HN 0.076 nan 8.240 nan 0.000 0.436 20 L N 0.203 121.506 121.223 0.133 0.000 2.093 20 L HA -0.018 4.322 4.340 0.001 0.000 0.208 20 L C 2.441 179.409 176.870 0.163 0.000 1.085 20 L CA 0.633 55.609 54.840 0.228 0.000 0.755 20 L CB -0.530 41.624 42.059 0.158 0.000 0.904 20 L HN 0.215 nan 8.230 nan 0.000 0.435 21 L N 0.105 121.376 121.223 0.079 0.000 2.083 21 L HA -0.212 4.128 4.340 0.001 0.000 0.209 21 L C 2.368 179.262 176.870 0.039 0.000 1.083 21 L CA 1.800 56.672 54.840 0.054 0.000 0.752 21 L CB -0.343 41.731 42.059 0.026 0.000 0.899 21 L HN 0.209 nan 8.230 nan 0.000 0.433 22 E N -1.527 118.660 120.200 -0.022 0.000 2.107 22 E HA -0.177 4.173 4.350 0.001 0.000 0.191 22 E C 2.060 178.630 176.600 -0.049 0.000 0.982 22 E CA 1.058 57.408 56.400 -0.084 0.000 0.809 22 E CB -0.186 29.398 29.700 -0.194 0.000 0.756 22 E HN 0.399 nan 8.360 nan 0.000 0.459 23 F N 1.559 121.535 119.950 0.044 0.000 2.095 23 F HA -0.175 4.352 4.527 0.000 0.000 0.298 23 F C 2.373 178.230 175.800 0.096 0.000 1.104 23 F CA 1.355 59.411 58.000 0.094 0.000 1.232 23 F CB -0.409 38.677 39.000 0.143 0.000 0.987 23 F HN 0.028 nan 8.300 nan 0.000 0.475 24 E N 0.384 120.745 120.200 0.267 0.000 2.077 24 E HA -0.214 4.136 4.350 0.001 0.000 0.193 24 E C 2.119 178.787 176.600 0.114 0.000 0.989 24 E CA 1.221 57.716 56.400 0.159 0.000 0.800 24 E CB 0.003 29.771 29.700 0.113 0.000 0.746 24 E HN 0.340 nan 8.360 nan 0.000 0.452 25 K N 0.292 120.745 120.400 0.087 0.000 2.147 25 K HA -0.144 4.176 4.320 0.001 0.000 0.205 25 K C 1.893 178.533 176.600 0.066 0.000 1.049 25 K CA 1.059 57.380 56.287 0.057 0.000 0.936 25 K CB -0.044 32.473 32.500 0.029 0.000 0.722 25 K HN 0.051 nan 8.250 nan 0.000 0.446 26 K N -0.303 120.155 120.400 0.095 0.000 2.487 26 K HA 0.012 4.332 4.320 0.001 0.000 0.192 26 K C 0.877 177.560 176.600 0.138 0.000 1.027 26 K CA 0.498 56.847 56.287 0.104 0.000 1.054 26 K CB 0.387 32.952 32.500 0.108 0.000 0.824 26 K HN 0.354 nan 8.250 nan 0.000 0.510 27 G N 1.284 110.170 108.800 0.144 0.000 2.143 27 G HA2 -0.319 3.642 3.960 0.001 0.000 0.248 27 G HA3 -0.319 3.642 3.960 0.001 0.000 0.248 27 G C -0.440 174.564 174.900 0.173 0.000 0.991 27 G CA 0.083 45.261 45.100 0.129 0.000 0.689 27 G HN 0.397 nan 8.290 nan 0.000 0.522 28 Y N 1.139 121.490 120.300 0.086 0.000 2.342 28 Y HA 0.574 5.124 4.550 0.000 0.000 0.334 28 Y C 0.259 176.139 175.900 -0.034 0.000 1.067 28 Y CA -1.003 57.125 58.100 0.046 0.000 1.128 28 Y CB 1.209 39.744 38.460 0.125 0.000 1.200 28 Y HN 0.210 nan 8.280 nan 0.000 0.464 29 E N 8.331 128.213 120.200 -0.530 0.000 2.028 29 E HA 0.238 4.589 4.350 0.001 0.000 0.266 29 E C -2.527 173.643 176.600 -0.717 0.000 0.962 29 E CA -2.072 54.044 56.400 -0.473 0.000 0.784 29 E CB 0.610 30.117 29.700 -0.322 0.000 1.114 29 E HN 0.395 nan 8.360 nan 0.000 0.414 30 P HA 0.042 nan 4.420 nan 0.000 0.286 30 P C -0.283 176.832 177.300 -0.309 0.000 1.261 30 P CA -0.527 62.233 63.100 -0.567 0.000 0.821 30 P CB 1.404 32.499 31.700 -1.008 0.000 1.013 31 S N 2.049 117.628 115.700 -0.202 0.000 2.600 31 S HA 0.142 4.612 4.470 0.001 0.000 0.265 31 S C 1.689 176.246 174.600 -0.070 0.000 1.325 31 S CA -0.633 57.506 58.200 -0.100 0.000 1.002 31 S CB -0.080 63.086 63.200 -0.056 0.000 0.921 31 S HN 0.376 nan 8.310 nan 0.000 0.554 32 L N 1.057 122.284 121.223 0.007 0.000 2.081 32 L HA -0.163 4.177 4.340 0.001 0.000 0.212 32 L C 3.029 179.845 176.870 -0.089 0.000 1.080 32 L CA 1.725 56.575 54.840 0.017 0.000 0.754 32 L CB -1.236 40.990 42.059 0.278 0.000 0.893 32 L HN 0.938 nan 8.230 nan 0.000 0.433 33 A N -0.054 122.783 122.820 0.028 0.000 1.898 33 A HA -0.204 4.116 4.320 0.001 0.000 0.216 33 A C 2.183 179.746 177.584 -0.036 0.000 1.181 33 A CA 1.608 53.656 52.037 0.019 0.000 0.620 33 A CB -0.371 18.649 19.000 0.034 0.000 0.819 33 A HN 0.449 nan 8.150 nan 0.000 0.442 34 E N -0.373 119.808 120.200 -0.032 0.000 2.106 34 E HA -0.100 4.251 4.350 0.001 0.000 0.192 34 E C 1.849 178.478 176.600 0.047 0.000 0.984 34 E CA 0.997 57.406 56.400 0.014 0.000 0.806 34 E CB -0.261 29.436 29.700 -0.005 0.000 0.750 34 E HN 0.694 nan 8.360 nan 0.000 0.458 35 I N 0.598 121.138 120.570 -0.049 0.000 2.163 35 I HA -0.287 3.884 4.170 0.001 0.000 0.243 35 I C 2.328 178.362 176.117 -0.139 0.000 1.085 35 I CA 0.888 62.179 61.300 -0.016 0.000 1.347 35 I CB -0.273 37.654 38.000 -0.121 0.000 1.044 35 I HN -0.002 nan 8.210 nan 0.000 0.408 36 V N 0.848 120.558 119.914 -0.339 0.000 2.295 36 V HA -0.298 3.823 4.120 0.001 0.000 0.246 36 V C 2.545 178.569 176.094 -0.117 0.000 1.049 36 V CA 1.989 64.088 62.300 -0.336 0.000 1.024 36 V CB -0.649 30.942 31.823 -0.386 0.000 0.648 36 V HN 0.354 nan 8.190 nan 0.000 0.447 37 K N 1.241 121.608 120.400 -0.054 0.000 2.009 37 K HA -0.124 4.196 4.320 0.001 0.000 0.210 37 K C 2.070 178.678 176.600 0.013 0.000 1.049 37 K CA 2.101 58.385 56.287 -0.004 0.000 0.929 37 K CB -0.985 31.527 32.500 0.020 0.000 0.714 37 K HN 0.375 nan 8.250 nan 0.000 0.440 38 A N 0.092 122.947 122.820 0.059 0.000 1.930 38 A HA -0.133 4.187 4.320 0.001 0.000 0.217 38 A C 2.216 179.789 177.584 -0.018 0.000 1.175 38 A CA 2.317 54.374 52.037 0.033 0.000 0.627 38 A CB -0.917 18.136 19.000 0.087 0.000 0.815 38 A HN 0.565 nan 8.150 nan 0.000 0.443 39 S N -2.025 113.670 115.700 -0.008 0.000 2.414 39 S HA 0.319 4.790 4.470 0.001 0.000 0.227 39 S C 1.619 176.207 174.600 -0.020 0.000 1.022 39 S CA 1.345 59.532 58.200 -0.022 0.000 0.958 39 S CB -0.406 62.784 63.200 -0.015 0.000 0.797 39 S HN 1.947 nan 8.310 nan 0.000 0.493 40 G N 0.785 109.574 108.800 -0.020 0.000 2.157 40 G HA2 -0.238 3.722 3.960 0.001 0.000 0.239 40 G HA3 -0.238 3.722 3.960 0.001 0.000 0.239 40 G C 0.218 175.125 174.900 0.011 0.000 0.982 40 G CA 0.172 45.268 45.100 -0.006 0.000 0.650 40 G HN 1.580 nan 8.290 nan 0.000 0.527 41 V N -0.090 119.828 119.914 0.007 0.000 3.051 41 V HA 0.785 4.905 4.120 0.001 0.000 0.306 41 V C 1.014 177.120 176.094 0.021 0.000 1.083 41 V CA 0.127 62.446 62.300 0.031 0.000 1.104 41 V CB 1.404 33.241 31.823 0.022 0.000 1.027 41 V HN 1.626 nan 8.190 nan 0.000 0.483 42 S N 1.232 116.959 115.700 0.046 0.000 2.580 42 S HA 0.269 4.739 4.470 0.001 0.000 0.274 42 S C 0.655 175.310 174.600 0.092 0.000 1.329 42 S CA 0.160 58.396 58.200 0.060 0.000 1.036 42 S CB 1.103 64.344 63.200 0.068 0.000 0.919 42 S HN 0.831 nan 8.310 nan 0.000 0.515 43 E N 1.751 122.027 120.200 0.126 0.000 2.085 43 E HA -0.121 4.230 4.350 0.001 0.000 0.194 43 E C 1.867 178.680 176.600 0.356 0.000 0.994 43 E CA 1.102 57.665 56.400 0.272 0.000 0.801 43 E CB -0.088 29.763 29.700 0.252 0.000 0.743 43 E HN 0.572 nan 8.360 nan 0.000 0.453 44 K N 0.324 120.848 120.400 0.208 0.000 2.002 44 K HA -0.111 4.210 4.320 0.001 0.000 0.209 44 K C 2.183 178.863 176.600 0.133 0.000 1.048 44 K CA 1.689 58.077 56.287 0.168 0.000 0.930 44 K CB -0.594 31.966 32.500 0.100 0.000 0.714 44 K HN 0.165 nan 8.250 nan 0.000 0.438 45 T N 1.213 115.818 114.554 0.084 0.000 2.699 45 T HA -0.181 4.169 4.350 0.001 0.000 0.268 45 T C 1.641 176.320 174.700 -0.035 0.000 1.036 45 T CA 1.598 63.702 62.100 0.006 0.000 1.147 45 T CB -0.416 68.420 68.868 -0.054 0.000 0.862 45 T HN 0.218 nan 8.240 nan 0.000 0.446 46 F N 0.760 120.609 119.950 -0.169 0.000 2.051 46 F HA 0.124 4.651 4.527 0.001 0.000 0.296 46 F C 0.766 176.354 175.800 -0.353 0.000 1.122 46 F CA 0.789 58.592 58.000 -0.329 0.000 1.201 46 F CB -0.292 38.422 39.000 -0.477 0.000 0.978 46 F HN 0.023 nan 8.300 nan 0.000 0.472 50 L N 1.965 123.028 121.223 -0.266 0.000 1.989 50 L HA 0.237 4.577 4.340 0.001 0.000 0.211 50 L C 2.540 179.161 176.870 -0.416 0.000 1.071 50 L CA 3.126 57.780 54.840 -0.311 0.000 0.749 50 L CB -0.630 41.219 42.059 -0.350 0.000 0.890 50 L HN 0.299 nan 8.230 nan 0.000 0.431 51 K N -0.713 119.221 120.400 -0.777 0.000 2.034 51 K HA -0.263 4.057 4.320 0.001 0.000 0.214 51 K C 1.778 178.151 176.600 -0.379 0.000 1.051 51 K CA 2.235 58.039 56.287 -0.804 0.000 0.931 51 K CB -0.269 31.536 32.500 -1.158 0.000 0.715 51 K HN 0.398 nan 8.250 nan 0.000 0.446 52 D N -0.230 119.994 120.400 -0.294 0.000 2.219 52 D HA -0.097 4.543 4.640 0.001 0.000 0.205 52 D C 1.994 178.222 176.300 -0.119 0.000 0.970 52 D CA 0.866 54.768 54.000 -0.164 0.000 0.851 52 D CB 0.004 40.732 40.800 -0.121 0.000 0.943 52 D HN 0.267 nan 8.370 nan 0.000 0.488 53 R N -0.065 120.360 120.500 -0.125 0.000 2.090 53 R HA 0.036 4.377 4.340 0.001 0.000 0.228 53 R C 2.401 178.665 176.300 -0.060 0.000 1.110 53 R CA 0.471 56.527 56.100 -0.074 0.000 0.973 53 R CB -0.202 30.064 30.300 -0.055 0.000 0.869 53 R HN 0.231 nan 8.270 nan 0.000 0.440 54 L N 0.360 121.532 121.223 -0.085 0.000 2.093 54 L HA -0.141 4.200 4.340 0.001 0.000 0.208 54 L C 2.313 179.157 176.870 -0.043 0.000 1.085 54 L CA 1.112 55.922 54.840 -0.051 0.000 0.755 54 L CB -0.357 41.668 42.059 -0.056 0.000 0.904 54 L HN 0.142 nan 8.230 nan 0.000 0.435 55 I N -0.584 119.948 120.570 -0.064 0.000 2.142 55 I HA -0.286 3.884 4.170 0.001 0.000 0.240 55 I C 2.818 178.916 176.117 -0.031 0.000 1.078 55 I CA 1.254 62.526 61.300 -0.045 0.000 1.343 55 I CB -0.386 37.581 38.000 -0.056 0.000 1.046 55 I HN 0.183 nan 8.210 nan 0.000 0.405 56 R N 0.862 121.341 120.500 -0.035 0.000 2.096 56 R HA -0.190 4.150 4.340 0.001 0.000 0.240 56 R C 2.209 178.500 176.300 -0.014 0.000 1.139 56 R CA 1.752 57.839 56.100 -0.023 0.000 0.952 56 R CB -0.607 29.678 30.300 -0.025 0.000 0.854 56 R HN 0.389 nan 8.270 nan 0.000 0.436 57 A N 0.046 122.859 122.820 -0.012 0.000 2.248 57 A HA 0.102 4.423 4.320 0.001 0.000 0.210 57 A C 1.354 178.939 177.584 0.002 0.000 1.174 57 A CA 0.993 53.029 52.037 -0.001 0.000 0.750 57 A CB -0.359 18.644 19.000 0.004 0.000 0.780 57 A HN 0.556 nan 8.150 nan 0.000 0.478 58 G N -1.595 107.204 108.800 -0.002 0.000 2.147 58 G HA2 -0.252 3.708 3.960 0.001 0.000 0.244 58 G HA3 -0.252 3.708 3.960 0.001 0.000 0.244 58 G C 0.613 175.517 174.900 0.007 0.000 1.005 58 G CA 0.520 45.621 45.100 0.002 0.000 0.713 58 G HN 0.481 nan 8.290 nan 0.000 0.515 59 L N -0.917 120.310 121.223 0.007 0.000 2.408 59 L HA 0.403 4.744 4.340 0.001 0.000 0.215 59 L C 1.228 178.108 176.870 0.016 0.000 1.081 59 L CA 1.042 55.891 54.840 0.015 0.000 0.840 59 L CB 0.339 42.410 42.059 0.018 0.000 1.002 59 L HN 0.505 nan 8.230 nan 0.000 0.468 60 V N -3.608 116.311 119.914 0.009 0.000 3.147 60 V HA 0.645 4.765 4.120 0.001 0.000 0.306 60 V C -1.290 174.806 176.094 0.002 0.000 1.209 60 V CA -1.007 61.301 62.300 0.012 0.000 1.023 60 V CB 2.416 34.251 31.823 0.020 0.000 1.059 60 V HN -0.117 nan 8.190 nan 0.000 0.435 61 K N 0.927 121.330 120.400 0.005 0.000 2.422 61 K HA 0.544 4.864 4.320 0.001 0.000 0.251 61 K C -0.805 175.797 176.600 0.002 0.000 0.933 61 K CA -0.409 55.878 56.287 -0.000 0.000 0.798 61 K CB 2.185 34.686 32.500 0.001 0.000 1.238 61 K HN 1.007 nan 8.250 nan 0.000 0.428 62 E N 2.228 122.427 120.200 -0.001 0.000 2.283 62 E HA 0.177 4.527 4.350 0.001 0.000 0.278 62 E C -0.878 175.724 176.600 0.003 0.000 1.027 62 E CA -0.163 56.240 56.400 0.005 0.000 0.843 62 E CB 0.799 30.501 29.700 0.003 0.000 1.062 62 E HN 0.461 nan 8.360 nan 0.000 0.401 63 E N 1.963 122.165 120.200 0.003 0.000 2.343 63 E HA 0.242 4.592 4.350 0.001 0.000 0.270 63 E C -1.097 175.501 176.600 -0.003 0.000 0.895 63 E CA -0.888 55.511 56.400 -0.002 0.000 0.767 63 E CB 2.048 31.744 29.700 -0.008 0.000 1.248 63 E HN 0.371 nan 8.360 nan 0.000 0.440 64 T N 2.042 116.595 114.554 -0.001 0.000 2.834 64 T HA 0.047 4.398 4.350 0.001 0.000 0.298 64 T C 0.750 175.442 174.700 -0.012 0.000 0.966 64 T CA 0.024 62.123 62.100 -0.001 0.000 1.141 64 T CB 0.470 69.344 68.868 0.010 0.000 0.905 64 T HN 0.273 nan 8.240 nan 0.000 0.535 65 L N 3.840 125.050 121.223 -0.022 0.000 2.187 65 L HA 0.285 4.626 4.340 0.001 0.000 0.197 65 L C 1.205 178.063 176.870 -0.020 0.000 1.090 65 L CA 1.241 56.057 54.840 -0.041 0.000 0.781 65 L CB -0.107 41.910 42.059 -0.068 0.000 0.956 65 L HN 0.802 nan 8.230 nan 0.000 0.463 66 S N -3.410 112.288 115.700 -0.002 0.000 2.903 66 S HA 0.277 4.747 4.470 0.001 0.000 0.314 66 S C -0.886 173.765 174.600 0.085 0.000 1.177 66 S CA -0.599 57.624 58.200 0.039 0.000 0.859 66 S CB 0.126 63.347 63.200 0.035 0.000 1.265 66 S HN 0.075 nan 8.310 nan 0.000 0.584 67 Y N 2.536 122.827 120.300 -0.016 0.000 2.802 67 Y HA 0.328 4.878 4.550 0.000 0.000 0.333 67 Y C 1.700 177.594 175.900 -0.010 0.000 1.244 67 Y CA 1.967 60.060 58.100 -0.011 0.000 1.558 67 Y CB -0.716 37.738 38.460 -0.011 0.000 1.233 67 Y HN 1.508 nan 8.280 nan 0.000 0.547 68 R N 1.261 121.516 120.500 -0.407 0.000 3.840 68 R HA -0.122 4.219 4.340 0.001 0.000 0.464 68 R C -0.915 175.280 176.300 -0.175 0.000 0.986 68 R CA 1.080 56.929 56.100 -0.418 0.000 1.305 68 R CB -2.956 26.989 30.300 -0.592 0.000 1.950 68 R HN 0.676 nan 8.270 nan 0.000 0.526 69 V N 1.860 121.718 119.914 -0.093 0.000 2.525 69 V HA 0.657 4.777 4.120 0.001 0.000 0.299 69 V C -0.425 175.655 176.094 -0.025 0.000 1.034 69 V CA -1.382 60.889 62.300 -0.047 0.000 0.863 69 V CB 1.962 33.760 31.823 -0.042 0.000 0.999 69 V HN 0.405 nan 8.190 nan 0.000 0.423 70 K N 1.745 122.145 120.400 -0.000 0.000 2.221 70 K HA 0.788 5.109 4.320 0.001 0.000 0.243 70 K C -0.272 176.331 176.600 0.005 0.000 0.968 70 K CA -0.539 55.756 56.287 0.013 0.000 0.846 70 K CB 2.474 35.003 32.500 0.049 0.000 1.141 70 K HN 0.709 nan 8.250 nan 0.000 0.434 71 T N 0.223 114.774 114.554 -0.006 0.000 2.887 71 T HA 0.650 5.001 4.350 0.001 0.000 0.292 71 T C -1.199 173.507 174.700 0.010 0.000 1.087 71 T CA -0.729 61.357 62.100 -0.023 0.000 1.009 71 T CB 0.838 69.659 68.868 -0.078 0.000 1.203 71 T HN 0.314 nan 8.240 nan 0.000 0.518 72 L N 2.910 124.144 121.223 0.019 0.000 2.322 72 L HA 0.603 4.944 4.340 0.001 0.000 0.281 72 L C 0.106 176.989 176.870 0.022 0.000 1.014 72 L CA -0.991 53.871 54.840 0.036 0.000 0.815 72 L CB 1.601 43.707 42.059 0.078 0.000 1.247 72 L HN 0.383 nan 8.230 nan 0.000 0.421 73 K N 3.864 124.275 120.400 0.018 0.000 2.206 73 K HA 0.495 4.816 4.320 0.001 0.000 0.264 73 K C -0.561 176.056 176.600 0.028 0.000 0.967 73 K CA -0.751 55.548 56.287 0.020 0.000 0.844 73 K CB 2.092 34.597 32.500 0.009 0.000 1.099 73 K HN 0.483 nan 8.250 nan 0.000 0.441 74 L N 2.556 123.802 121.223 0.037 0.000 2.485 74 L HA 0.009 4.349 4.340 0.001 0.000 0.275 74 L C 1.275 178.161 176.870 0.026 0.000 1.207 74 L CA 0.301 55.162 54.840 0.036 0.000 0.855 74 L CB 0.208 42.293 42.059 0.043 0.000 1.114 74 L HN 0.729 nan 8.230 nan 0.000 0.485 75 T N -1.847 112.720 114.554 0.022 0.000 2.824 75 T HA 0.105 4.456 4.350 0.001 0.000 0.277 75 T C 0.896 175.607 174.700 0.019 0.000 0.975 75 T CA -0.664 61.446 62.100 0.017 0.000 0.966 75 T CB 1.351 70.227 68.868 0.014 0.000 1.054 75 T HN 0.733 nan 8.240 nan 0.000 0.533 76 E N 0.483 120.693 120.200 0.016 0.000 2.058 76 E HA -0.257 4.093 4.350 0.001 0.000 0.194 76 E C 2.055 178.666 176.600 0.018 0.000 0.997 76 E CA 1.441 57.851 56.400 0.017 0.000 0.801 76 E CB -0.136 29.572 29.700 0.014 0.000 0.746 76 E HN 0.742 nan 8.360 nan 0.000 0.450 77 K N -0.317 120.093 120.400 0.017 0.000 2.063 77 K HA -0.131 4.189 4.320 0.001 0.000 0.208 77 K C 2.101 178.715 176.600 0.022 0.000 1.048 77 K CA 1.562 57.860 56.287 0.018 0.000 0.928 77 K CB -0.407 32.103 32.500 0.016 0.000 0.713 77 K HN 0.238 nan 8.250 nan 0.000 0.442 78 G N 0.891 109.705 108.800 0.023 0.000 2.408 78 G HA2 -0.267 3.693 3.960 0.001 0.000 0.217 78 G HA3 -0.267 3.693 3.960 0.001 0.000 0.217 78 G C 1.546 176.464 174.900 0.030 0.000 1.150 78 G CA 0.746 45.862 45.100 0.028 0.000 0.776 78 G HN 0.349 nan 8.290 nan 0.000 0.542 79 R N 0.237 120.754 120.500 0.028 0.000 2.090 79 R HA 0.072 4.412 4.340 0.001 0.000 0.228 79 R C 2.655 178.970 176.300 0.025 0.000 1.110 79 R CA 0.786 56.903 56.100 0.028 0.000 0.973 79 R CB -0.252 30.064 30.300 0.028 0.000 0.869 79 R HN 0.244 nan 8.270 nan 0.000 0.440 80 R N 0.187 120.701 120.500 0.023 0.000 2.083 80 R HA -0.151 4.190 4.340 0.001 0.000 0.237 80 R C 2.316 178.631 176.300 0.026 0.000 1.137 80 R CA 1.488 57.601 56.100 0.022 0.000 0.951 80 R CB -0.462 29.850 30.300 0.020 0.000 0.851 80 R HN 0.193 nan 8.270 nan 0.000 0.434 81 L N 0.671 121.912 121.223 0.030 0.000 2.056 81 L HA -0.058 4.282 4.340 0.001 0.000 0.207 81 L C 2.307 179.199 176.870 0.037 0.000 1.078 81 L CA 1.805 56.667 54.840 0.037 0.000 0.749 81 L CB -0.709 41.375 42.059 0.041 0.000 0.901 81 L HN 0.143 nan 8.230 nan 0.000 0.433 82 A N -0.711 122.127 122.820 0.031 0.000 1.903 82 A HA -0.270 4.050 4.320 0.001 0.000 0.219 82 A C 2.180 179.775 177.584 0.019 0.000 1.191 82 A CA 2.092 54.143 52.037 0.023 0.000 0.638 82 A CB -0.667 18.348 19.000 0.025 0.000 0.823 82 A HN 0.557 nan 8.150 nan 0.000 0.451 83 E N -0.606 119.606 120.200 0.021 0.000 2.077 83 E HA -0.173 4.177 4.350 0.001 0.000 0.193 83 E C 2.260 178.874 176.600 0.022 0.000 0.989 83 E CA 1.378 57.788 56.400 0.018 0.000 0.800 83 E CB -0.600 29.110 29.700 0.017 0.000 0.746 83 E HN 0.701 nan 8.360 nan 0.000 0.452 84 C N 0.698 120.016 119.300 0.030 0.000 2.429 84 C HA -0.077 4.383 4.460 0.001 0.000 0.277 84 C C 2.767 177.788 174.990 0.053 0.000 1.262 84 C CA 0.342 59.383 59.018 0.040 0.000 1.733 84 C CB -1.116 26.651 27.740 0.045 0.000 2.010 84 C HN 0.352 nan 8.230 nan 0.000 0.483 85 L N 0.752 122.007 121.223 0.052 0.000 2.362 85 L HA -0.095 4.245 4.340 0.001 0.000 0.219 85 L C 2.600 179.481 176.870 0.018 0.000 1.134 85 L CA 0.982 55.852 54.840 0.050 0.000 0.807 85 L CB -0.636 41.435 42.059 0.020 0.000 0.927 85 L HN 0.416 nan 8.230 nan 0.000 0.447 86 E N 0.338 120.545 120.200 0.012 0.000 2.107 86 E HA -0.139 4.211 4.350 0.001 0.000 0.191 86 E C 1.993 178.599 176.600 0.009 0.000 0.982 86 E CA 0.781 57.180 56.400 -0.001 0.000 0.809 86 E CB 0.109 29.806 29.700 -0.004 0.000 0.756 86 E HN 0.399 nan 8.360 nan 0.000 0.459 87 K N 0.474 120.888 120.400 0.023 0.000 2.116 87 K HA -0.007 4.314 4.320 0.001 0.000 0.203 87 K C 2.328 178.954 176.600 0.043 0.000 1.052 87 K CA 0.446 56.749 56.287 0.027 0.000 0.952 87 K CB -0.970 31.547 32.500 0.027 0.000 0.729 87 K HN 0.136 nan 8.250 nan 0.000 0.446 88 C N 1.167 120.510 119.300 0.071 0.000 2.413 88 C HA -0.080 4.380 4.460 0.001 0.000 0.276 88 C C 2.786 177.827 174.990 0.084 0.000 1.248 88 C CA 0.676 59.767 59.018 0.122 0.000 1.742 88 C CB -0.756 27.132 27.740 0.247 0.000 2.017 88 C HN 0.490 nan 8.230 nan 0.000 0.481 89 R N 0.643 121.163 120.500 0.033 0.000 2.105 89 R HA -0.134 4.206 4.340 0.001 0.000 0.239 89 R C 1.737 178.042 176.300 0.009 0.000 1.135 89 R CA 1.763 57.864 56.100 0.001 0.000 0.967 89 R CB -0.397 29.886 30.300 -0.028 0.000 0.861 89 R HN 0.579 nan 8.270 nan 0.000 0.442 90 D N 0.036 120.443 120.400 0.012 0.000 2.092 90 D HA -0.146 4.495 4.640 0.001 0.000 0.193 90 D C 1.998 178.308 176.300 0.016 0.000 0.994 90 D CA 1.127 55.132 54.000 0.009 0.000 0.828 90 D CB -0.482 40.323 40.800 0.009 0.000 0.963 90 D HN -0.022 nan 8.370 nan 0.000 0.450 91 V N 1.272 121.203 119.914 0.028 0.000 2.252 91 V HA -0.221 3.900 4.120 0.001 0.000 0.249 91 V C 1.672 177.786 176.094 0.033 0.000 1.056 91 V CA 1.240 63.559 62.300 0.031 0.000 1.022 91 V CB -0.537 31.311 31.823 0.042 0.000 0.641 91 V HN 0.122 nan 8.190 nan 0.000 0.445 92 L N 0.000 121.250 121.223 0.046 0.000 2.949 92 L HA 0.000 4.340 4.340 0.001 0.000 0.249 92 L CA 0.000 54.866 54.840 0.043 0.000 0.813 92 L CB 0.000 42.096 42.059 0.062 0.000 0.961 92 L HN 0.000 nan 8.230 nan 0.000 0.502