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 3lja_1_E 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 0.000 176.592 176.600 -0.013 0.000 0.988 37 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 37 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 38 P HA -0.039 nan 4.420 nan 0.000 0.261 38 P C -0.053 177.247 177.300 0.001 0.000 1.165 38 P CA 0.467 63.571 63.100 0.007 0.000 0.759 38 P CB -0.013 31.689 31.700 0.002 0.000 0.772 39 H N 4.069 123.091 119.070 -0.081 0.000 2.897 39 H HA 0.181 4.737 4.556 -0.000 0.000 0.347 39 H C 0.020 175.256 175.328 -0.153 0.000 1.068 39 H CA 0.523 56.487 56.048 -0.139 0.000 1.426 39 H CB 0.616 30.271 29.762 -0.178 0.000 1.410 39 H HN 0.376 nan 8.280 nan 0.000 0.597 40 R N 4.176 124.305 120.500 -0.619 0.000 2.564 40 R HA 0.162 4.502 4.340 -0.000 0.000 0.284 40 R C -1.115 174.872 176.300 -0.523 0.000 1.031 40 R CA -0.767 55.117 56.100 -0.361 0.000 0.904 40 R CB 1.677 31.865 30.300 -0.188 0.000 1.199 40 R HN 0.523 nan 8.270 nan 0.000 0.443 41 Y N 1.577 121.828 120.300 -0.081 0.000 2.304 41 Y HA 0.268 4.818 4.550 -0.000 0.000 0.327 41 Y C 1.050 176.922 175.900 -0.047 0.000 1.209 41 Y CA -0.282 57.795 58.100 -0.038 0.000 1.299 41 Y CB 0.830 39.315 38.460 0.042 0.000 1.249 41 Y HN 0.221 nan 8.280 nan 0.000 0.519 42 R N 2.720 123.295 120.500 0.125 0.000 2.641 42 R HA 0.180 4.520 4.340 -0.000 0.000 0.269 42 R C -2.518 173.819 176.300 0.063 0.000 1.074 42 R CA -1.738 54.397 56.100 0.057 0.000 1.133 42 R CB -0.324 29.998 30.300 0.038 0.000 1.029 42 R HN 0.338 nan 8.270 nan 0.000 0.488 43 P HA -0.004 nan 4.420 nan 0.000 0.262 43 P C 0.461 177.773 177.300 0.020 0.000 1.199 43 P CA 0.906 64.022 63.100 0.027 0.000 0.763 43 P CB 0.660 32.369 31.700 0.015 0.000 0.790 44 G N 2.220 111.029 108.800 0.014 0.000 2.284 44 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.201 44 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.201 44 G C 1.130 176.025 174.900 -0.007 0.000 0.998 44 G CA 0.336 45.438 45.100 0.002 0.000 0.651 44 G HN 0.438 nan 8.290 nan 0.000 0.489 45 T N 0.878 115.431 114.554 -0.001 0.000 2.894 45 T HA 0.098 4.448 4.350 -0.000 0.000 0.258 45 T C 2.468 177.108 174.700 -0.100 0.000 1.043 45 T CA 1.691 63.769 62.100 -0.036 0.000 1.141 45 T CB 0.011 68.884 68.868 0.008 0.000 0.873 45 T HN 0.254 nan 8.240 nan 0.000 0.449 46 V N 1.845 121.710 119.914 -0.082 0.000 2.548 46 V HA -0.043 4.077 4.120 -0.000 0.000 0.249 46 V C 2.884 178.940 176.094 -0.064 0.000 1.055 46 V CA 1.331 63.569 62.300 -0.103 0.000 1.065 46 V CB -1.197 30.596 31.823 -0.050 0.000 0.681 46 V HN 0.477 nan 8.190 nan 0.000 0.462 47 A N 0.266 123.066 122.820 -0.035 0.000 1.883 47 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 47 A C 2.216 179.783 177.584 -0.030 0.000 1.186 47 A CA 1.984 54.007 52.037 -0.023 0.000 0.624 47 A CB -0.598 18.392 19.000 -0.017 0.000 0.822 47 A HN 0.499 nan 8.150 nan 0.000 0.444 48 L N -1.325 119.874 121.223 -0.040 0.000 2.141 48 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 48 L C 2.756 179.588 176.870 -0.064 0.000 1.094 48 L CA 1.340 56.155 54.840 -0.043 0.000 0.763 48 L CB -0.375 41.660 42.059 -0.040 0.000 0.908 48 L HN 0.451 nan 8.230 nan 0.000 0.437 49 R N 0.422 120.866 120.500 -0.093 0.000 2.092 49 R HA -0.172 4.168 4.340 -0.000 0.000 0.231 49 R C 1.985 178.207 176.300 -0.131 0.000 1.119 49 R CA 1.468 57.494 56.100 -0.123 0.000 0.970 49 R CB 0.039 30.239 30.300 -0.168 0.000 0.864 49 R HN 0.410 nan 8.270 nan 0.000 0.440 50 E N 0.069 120.209 120.200 -0.100 0.000 2.158 50 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 50 E C 1.979 178.554 176.600 -0.042 0.000 0.982 50 E CA 0.941 57.276 56.400 -0.108 0.000 0.823 50 E CB 0.035 29.754 29.700 0.032 0.000 0.766 50 E HN 0.367 nan 8.360 nan 0.000 0.468 51 I N 0.949 121.519 120.570 -0.001 0.000 2.208 51 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 51 I C 2.416 178.526 176.117 -0.012 0.000 1.097 51 I CA 1.260 62.574 61.300 0.022 0.000 1.363 51 I CB -0.241 37.762 38.000 0.005 0.000 1.051 51 I HN 0.039 nan 8.210 nan 0.000 0.413 52 R N 0.133 120.600 120.500 -0.056 0.000 2.092 52 R HA -0.150 4.190 4.340 -0.000 0.000 0.231 52 R C 2.448 178.689 176.300 -0.098 0.000 1.119 52 R CA 1.120 57.182 56.100 -0.064 0.000 0.970 52 R CB -0.305 29.953 30.300 -0.070 0.000 0.864 52 R HN 0.369 nan 8.270 nan 0.000 0.440 53 R N 0.151 120.537 120.500 -0.190 0.000 2.057 53 R HA -0.115 4.225 4.340 -0.000 0.000 0.229 53 R C 1.674 177.814 176.300 -0.267 0.000 1.136 53 R CA 1.411 57.333 56.100 -0.297 0.000 0.952 53 R CB -0.287 29.709 30.300 -0.506 0.000 0.848 53 R HN 0.249 nan 8.270 nan 0.000 0.430 54 Y N 0.661 120.944 120.300 -0.029 0.000 2.421 54 Y HA -0.091 4.459 4.550 -0.000 0.000 0.292 54 Y C 2.189 178.078 175.900 -0.019 0.000 1.136 54 Y CA 0.809 58.894 58.100 -0.025 0.000 1.255 54 Y CB 0.192 38.633 38.460 -0.031 0.000 0.991 54 Y HN 0.242 nan 8.280 nan 0.000 0.552 55 Q N -0.058 119.797 119.800 0.093 0.000 2.451 55 Q HA -0.090 4.250 4.340 -0.000 0.000 0.206 55 Q C 1.822 177.839 176.000 0.030 0.000 0.947 55 Q CA 0.541 56.377 55.803 0.055 0.000 0.937 55 Q CB 0.206 28.964 28.738 0.033 0.000 1.025 55 Q HN 0.388 nan 8.270 nan 0.000 0.511 56 K N 0.339 120.748 120.400 0.015 0.000 2.348 56 K HA 0.038 4.358 4.320 -0.000 0.000 0.194 56 K C 0.519 177.125 176.600 0.011 0.000 1.052 56 K CA 0.266 56.552 56.287 -0.001 0.000 1.004 56 K CB 0.644 33.127 32.500 -0.029 0.000 0.873 56 K HN 0.085 nan 8.250 nan 0.000 0.523 57 S N -0.861 114.860 115.700 0.035 0.000 2.722 57 S HA 0.201 4.670 4.470 -0.000 0.000 0.292 57 S C 0.635 175.268 174.600 0.056 0.000 1.135 57 S CA -0.277 57.951 58.200 0.046 0.000 1.003 57 S CB 1.552 64.791 63.200 0.065 0.000 1.067 57 S HN 0.171 nan 8.310 nan 0.000 0.546 58 T N -2.844 111.735 114.554 0.042 0.000 3.043 58 T HA 0.191 4.541 4.350 -0.000 0.000 0.272 58 T C 0.411 175.124 174.700 0.021 0.000 0.990 58 T CA -0.247 61.871 62.100 0.030 0.000 0.897 58 T CB -0.284 68.594 68.868 0.017 0.000 1.111 58 T HN 0.793 nan 8.240 nan 0.000 0.529 59 E N 2.154 122.372 120.200 0.031 0.000 2.408 59 E HA 0.122 4.472 4.350 -0.000 0.000 0.259 59 E C -0.273 176.322 176.600 -0.008 0.000 1.110 59 E CA -0.576 55.832 56.400 0.014 0.000 0.929 59 E CB 0.504 30.219 29.700 0.026 0.000 0.971 59 E HN 0.093 nan 8.360 nan 0.000 0.438 60 L N 1.854 123.057 121.223 -0.033 0.000 2.473 60 L HA 0.035 4.375 4.340 -0.000 0.000 0.268 60 L C 1.360 178.185 176.870 -0.076 0.000 1.215 60 L CA 0.360 55.157 54.840 -0.070 0.000 0.823 60 L CB -0.170 41.828 42.059 -0.102 0.000 1.099 60 L HN 0.699 nan 8.230 nan 0.000 0.483 61 L N 1.608 122.767 121.223 -0.107 0.000 2.840 61 L HA 0.320 4.659 4.340 -0.000 0.000 0.249 61 L C 0.300 177.110 176.870 -0.101 0.000 1.119 61 L CA -0.013 54.750 54.840 -0.129 0.000 0.930 61 L CB 0.298 42.238 42.059 -0.197 0.000 1.295 61 L HN 0.375 nan 8.230 nan 0.000 0.534 62 I N 0.962 121.473 120.570 -0.097 0.000 2.428 62 I HA 0.178 4.348 4.170 -0.000 0.000 0.289 62 I C 0.352 176.447 176.117 -0.036 0.000 1.019 62 I CA -0.640 60.629 61.300 -0.052 0.000 1.351 62 I CB 0.740 38.711 38.000 -0.049 0.000 1.412 62 I HN 0.039 nan 8.210 nan 0.000 0.513 63 R N 5.429 125.935 120.500 0.009 0.000 2.640 63 R HA 0.050 4.390 4.340 -0.000 0.000 0.270 63 R C 1.005 177.336 176.300 0.051 0.000 1.024 63 R CA -0.211 55.902 56.100 0.021 0.000 1.085 63 R CB 0.417 30.733 30.300 0.028 0.000 0.963 63 R HN 0.564 nan 8.270 nan 0.000 0.426 64 K N 1.755 122.177 120.400 0.037 0.000 1.978 64 K HA -0.185 4.135 4.320 -0.000 0.000 0.214 64 K C 1.938 178.593 176.600 0.093 0.000 1.049 64 K CA 1.216 57.539 56.287 0.059 0.000 0.939 64 K CB -0.382 32.138 32.500 0.034 0.000 0.721 64 K HN 0.314 nan 8.250 nan 0.000 0.441 65 L N 1.817 123.073 121.223 0.055 0.000 2.017 65 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 65 L C -1.083 175.810 176.870 0.037 0.000 1.073 65 L CA 1.821 56.683 54.840 0.038 0.000 0.745 65 L CB -1.415 40.656 42.059 0.020 0.000 0.894 65 L HN 0.072 nan 8.230 nan 0.000 0.432 66 P HA -0.192 nan 4.420 nan 0.000 0.218 66 P C 1.612 178.941 177.300 0.048 0.000 1.148 66 P CA 1.379 64.501 63.100 0.036 0.000 0.822 66 P CB -0.215 31.513 31.700 0.047 0.000 0.784 67 F N 0.473 120.400 119.950 -0.037 0.000 2.146 67 F HA -0.148 4.378 4.527 -0.000 0.000 0.298 67 F C 2.479 178.233 175.800 -0.076 0.000 1.096 67 F CA 1.441 59.414 58.000 -0.045 0.000 1.275 67 F CB -0.613 38.367 39.000 -0.034 0.000 1.008 67 F HN -0.150 nan 8.300 nan 0.000 0.480 68 Q N 0.260 120.065 119.800 0.008 0.000 2.061 68 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 68 Q C 2.402 178.266 176.000 -0.227 0.000 0.984 68 Q CA 2.001 57.730 55.803 -0.122 0.000 0.846 68 Q CB -0.183 28.530 28.738 -0.041 0.000 0.902 68 Q HN 0.378 nan 8.270 nan 0.000 0.421 69 R N -0.186 120.221 120.500 -0.154 0.000 2.096 69 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 69 R C 2.377 178.557 176.300 -0.200 0.000 1.127 69 R CA 1.113 57.124 56.100 -0.149 0.000 0.968 69 R CB -0.334 29.912 30.300 -0.089 0.000 0.861 69 R HN 0.286 nan 8.270 nan 0.000 0.440 70 L N 0.648 121.714 121.223 -0.261 0.000 2.017 70 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 70 L C 2.080 178.738 176.870 -0.352 0.000 1.073 70 L CA 1.565 56.226 54.840 -0.297 0.000 0.745 70 L CB -0.428 41.422 42.059 -0.349 0.000 0.894 70 L HN -0.119 nan 8.230 nan 0.000 0.432 71 V N 0.126 119.738 119.914 -0.503 0.000 2.287 71 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 71 V C 2.747 178.617 176.094 -0.373 0.000 1.053 71 V CA 2.232 64.252 62.300 -0.465 0.000 1.027 71 V CB -0.647 30.829 31.823 -0.578 0.000 0.646 71 V HN 0.478 nan 8.190 nan 0.000 0.447 72 R N -0.345 119.926 120.500 -0.382 0.000 2.092 72 R HA -0.178 4.162 4.340 -0.000 0.000 0.231 72 R C 2.353 178.589 176.300 -0.107 0.000 1.119 72 R CA 1.574 57.535 56.100 -0.231 0.000 0.970 72 R CB -0.275 29.913 30.300 -0.186 0.000 0.864 72 R HN 0.680 nan 8.270 nan 0.000 0.440 73 E N 1.308 121.427 120.200 -0.135 0.000 2.028 73 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 73 E C 1.928 178.460 176.600 -0.115 0.000 0.988 73 E CA 1.078 57.414 56.400 -0.107 0.000 0.799 73 E CB -0.019 29.613 29.700 -0.114 0.000 0.755 73 E HN 0.251 nan 8.360 nan 0.000 0.447 74 I N 1.263 121.751 120.570 -0.136 0.000 2.226 74 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 74 I C 2.637 178.693 176.117 -0.101 0.000 1.100 74 I CA 1.097 62.303 61.300 -0.156 0.000 1.374 74 I CB -0.354 37.575 38.000 -0.118 0.000 1.057 74 I HN 0.215 nan 8.210 nan 0.000 0.413 75 A N 0.073 122.926 122.820 0.055 0.000 1.877 75 A HA -0.301 4.019 4.320 -0.000 0.000 0.216 75 A C 2.339 180.022 177.584 0.165 0.000 1.186 75 A CA 1.957 54.140 52.037 0.243 0.000 0.620 75 A CB -0.793 18.467 19.000 0.433 0.000 0.822 75 A HN 0.527 nan 8.150 nan 0.000 0.443 76 Q N -0.708 119.140 119.800 0.081 0.000 2.226 76 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 76 Q C 0.867 176.861 176.000 -0.010 0.000 0.975 76 Q CA 1.561 57.393 55.803 0.048 0.000 0.866 76 Q CB -0.167 28.585 28.738 0.024 0.000 0.915 76 Q HN 0.581 nan 8.270 nan 0.000 0.440 77 D N -0.454 119.883 120.400 -0.104 0.000 2.264 77 D HA -0.110 4.530 4.640 -0.000 0.000 0.208 77 D C 1.191 177.376 176.300 -0.192 0.000 0.966 77 D CA 0.884 54.770 54.000 -0.190 0.000 0.864 77 D CB -0.125 40.496 40.800 -0.298 0.000 0.933 77 D HN 0.348 nan 8.370 nan 0.000 0.499 78 F N -0.088 119.868 119.950 0.010 0.000 2.317 78 F HA 0.080 4.607 4.527 -0.000 0.000 0.293 78 F C 0.994 176.796 175.800 0.004 0.000 1.085 78 F CA 0.077 58.081 58.000 0.006 0.000 1.390 78 F CB 0.510 39.515 39.000 0.009 0.000 1.077 78 F HN -0.263 nan 8.300 nan 0.000 0.517 79 K N -0.011 120.504 120.400 0.192 0.000 2.570 79 K HA 0.209 4.529 4.320 -0.000 0.000 0.256 79 K C -0.495 176.152 176.600 0.078 0.000 0.939 79 K CA -0.477 55.878 56.287 0.112 0.000 0.833 79 K CB 1.030 33.587 32.500 0.095 0.000 1.318 79 K HN -0.015 nan 8.250 nan 0.000 0.433 80 T N 0.396 114.980 114.554 0.050 0.000 2.754 80 T HA 0.244 4.594 4.350 -0.000 0.000 0.286 80 T C -0.363 174.357 174.700 0.034 0.000 0.997 80 T CA 0.036 62.160 62.100 0.039 0.000 0.982 80 T CB 0.310 69.193 68.868 0.025 0.000 1.027 80 T HN 0.744 nan 8.240 nan 0.000 0.529 81 D N -0.322 120.098 120.400 0.034 0.000 2.751 81 D HA -0.148 4.491 4.640 -0.000 0.000 0.233 81 D C -0.383 175.929 176.300 0.020 0.000 1.149 81 D CA 0.393 54.409 54.000 0.027 0.000 0.682 81 D CB -1.402 39.407 40.800 0.015 0.000 1.068 81 D HN 0.500 nan 8.370 nan 0.000 0.429 82 L N -0.170 121.074 121.223 0.036 0.000 2.357 82 L HA 0.443 4.783 4.340 -0.000 0.000 0.273 82 L C 1.176 178.067 176.870 0.035 0.000 1.080 82 L CA -0.373 54.462 54.840 -0.008 0.000 0.803 82 L CB 1.066 43.111 42.059 -0.022 0.000 1.174 82 L HN -0.161 nan 8.230 nan 0.000 0.443 83 R N 1.376 121.845 120.500 -0.052 0.000 2.919 83 R HA 0.684 5.024 4.340 -0.000 0.000 0.260 83 R C -1.608 174.638 176.300 -0.091 0.000 1.067 83 R CA -0.647 55.483 56.100 0.050 0.000 1.003 83 R CB 1.808 32.126 30.300 0.031 0.000 1.192 83 R HN 0.237 nan 8.270 nan 0.000 0.488 84 F N 0.522 120.480 119.950 0.013 0.000 2.557 84 F HA 0.291 4.818 4.527 -0.000 0.000 0.316 84 F C -0.020 175.791 175.800 0.019 0.000 1.141 84 F CA -0.741 57.269 58.000 0.017 0.000 0.922 84 F CB 2.184 41.197 39.000 0.021 0.000 1.194 84 F HN 0.230 nan 8.300 nan 0.000 0.443 85 Q N 1.188 121.078 119.800 0.150 0.000 2.395 85 Q HA 0.113 4.453 4.340 -0.000 0.000 0.271 85 Q C 1.165 177.253 176.000 0.148 0.000 1.026 85 Q CA 0.360 56.231 55.803 0.113 0.000 0.900 85 Q CB 1.048 29.827 28.738 0.069 0.000 1.266 85 Q HN 0.875 nan 8.270 nan 0.000 0.430 86 S N 0.211 115.974 115.700 0.105 0.000 2.382 86 S HA -0.193 4.277 4.470 -0.000 0.000 0.228 86 S C 1.872 176.528 174.600 0.093 0.000 1.027 86 S CA 1.314 59.571 58.200 0.095 0.000 0.991 86 S CB -0.314 62.925 63.200 0.065 0.000 0.823 86 S HN 0.718 nan 8.310 nan 0.000 0.469 87 S N 2.089 117.836 115.700 0.079 0.000 2.515 87 S HA 0.259 4.728 4.470 -0.000 0.000 0.231 87 S C 1.899 176.553 174.600 0.090 0.000 0.987 87 S CA 0.487 58.728 58.200 0.069 0.000 0.936 87 S CB -0.597 62.633 63.200 0.050 0.000 0.766 87 S HN 0.715 nan 8.310 nan 0.000 0.528 88 A N 1.612 124.507 122.820 0.125 0.000 1.930 88 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 88 A C 2.328 180.031 177.584 0.198 0.000 1.175 88 A CA 1.568 53.707 52.037 0.171 0.000 0.627 88 A CB -0.953 18.187 19.000 0.233 0.000 0.815 88 A HN 0.485 nan 8.150 nan 0.000 0.443 89 V N -0.183 119.840 119.914 0.181 0.000 2.379 89 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 89 V C 2.592 178.781 176.094 0.157 0.000 1.044 89 V CA 1.746 64.135 62.300 0.148 0.000 1.036 89 V CB -0.760 31.107 31.823 0.073 0.000 0.664 89 V HN 0.454 nan 8.190 nan 0.000 0.453 90 M N 0.454 120.114 119.600 0.100 0.000 2.149 90 M HA -0.110 4.369 4.480 -0.000 0.000 0.261 90 M C 2.394 178.721 176.300 0.045 0.000 1.064 90 M CA 2.112 57.442 55.300 0.051 0.000 1.102 90 M CB -1.637 30.984 32.600 0.034 0.000 1.369 90 M HN 0.410 nan 8.290 nan 0.000 0.408 91 A N 0.213 123.077 122.820 0.074 0.000 1.902 91 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 91 A C 2.343 179.976 177.584 0.082 0.000 1.181 91 A CA 1.301 53.378 52.037 0.066 0.000 0.623 91 A CB -0.907 18.136 19.000 0.072 0.000 0.818 91 A HN 0.469 nan 8.150 nan 0.000 0.443 92 L N -1.075 120.234 121.223 0.143 0.000 2.083 92 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 92 L C 2.853 179.825 176.870 0.170 0.000 1.083 92 L CA 1.747 56.710 54.840 0.205 0.000 0.752 92 L CB -0.431 41.806 42.059 0.298 0.000 0.899 92 L HN 0.535 nan 8.230 nan 0.000 0.433 93 Q N -0.329 119.477 119.800 0.011 0.000 2.119 93 Q HA -0.185 4.155 4.340 -0.000 0.000 0.201 93 Q C 2.133 177.982 176.000 -0.252 0.000 0.972 93 Q CA 1.105 56.615 55.803 -0.489 0.000 0.847 93 Q CB 0.220 28.543 28.738 -0.691 0.000 0.903 93 Q HN 0.412 nan 8.270 nan 0.000 0.433 94 E N -0.036 120.101 120.200 -0.105 0.000 2.106 94 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 94 E C 1.820 178.408 176.600 -0.020 0.000 0.984 94 E CA 0.971 57.336 56.400 -0.059 0.000 0.806 94 E CB -0.095 29.591 29.700 -0.023 0.000 0.750 94 E HN 0.419 nan 8.360 nan 0.000 0.458 95 A N 1.228 124.054 122.820 0.009 0.000 1.855 95 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 95 A C 2.503 180.128 177.584 0.069 0.000 1.191 95 A CA 1.759 53.822 52.037 0.043 0.000 0.613 95 A CB -0.580 18.450 19.000 0.049 0.000 0.829 95 A HN 0.169 nan 8.150 nan 0.000 0.442 96 S N -0.091 115.646 115.700 0.062 0.000 2.383 96 S HA -0.174 4.296 4.470 -0.000 0.000 0.229 96 S C 1.796 176.459 174.600 0.106 0.000 1.030 96 S CA 1.572 59.838 58.200 0.109 0.000 1.002 96 S CB -0.306 62.988 63.200 0.156 0.000 0.829 96 S HN 0.679 nan 8.310 nan 0.000 0.467 97 E N 1.005 121.208 120.200 0.005 0.000 2.158 97 E HA 0.032 4.382 4.350 -0.000 0.000 0.191 97 E C 2.353 178.975 176.600 0.037 0.000 0.982 97 E CA 0.757 57.158 56.400 0.001 0.000 0.823 97 E CB -0.193 29.465 29.700 -0.070 0.000 0.766 97 E HN 0.509 nan 8.360 nan 0.000 0.468 98 A N 0.881 123.729 122.820 0.046 0.000 1.930 98 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 98 A C 1.993 179.618 177.584 0.068 0.000 1.175 98 A CA 1.151 53.218 52.037 0.049 0.000 0.627 98 A CB -0.623 18.407 19.000 0.051 0.000 0.815 98 A HN 0.388 nan 8.150 nan 0.000 0.443 99 Y N 0.446 120.736 120.300 -0.016 0.000 2.133 99 Y HA -0.122 4.428 4.550 -0.000 0.000 0.287 99 Y C 1.951 177.814 175.900 -0.062 0.000 1.134 99 Y CA 1.871 59.954 58.100 -0.029 0.000 1.133 99 Y CB -0.334 38.113 38.460 -0.021 0.000 0.987 99 Y HN 0.186 nan 8.280 nan 0.000 0.502 100 L N -0.919 120.267 121.223 -0.062 0.000 2.046 100 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 100 L C 2.395 179.141 176.870 -0.207 0.000 1.077 100 L CA 1.133 55.828 54.840 -0.242 0.000 0.747 100 L CB -0.764 41.289 42.059 -0.009 0.000 0.896 100 L HN 0.158 nan 8.230 nan 0.000 0.432 101 V N 0.164 120.078 119.914 0.000 0.000 2.332 101 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 101 V C 2.688 178.791 176.094 0.015 0.000 1.055 101 V CA 1.934 64.292 62.300 0.096 0.000 1.038 101 V CB -0.745 31.117 31.823 0.066 0.000 0.651 101 V HN 0.501 nan 8.190 nan 0.000 0.450 102 A N -0.778 121.986 122.820 -0.093 0.000 1.968 102 A HA -0.099 4.220 4.320 -0.000 0.000 0.217 102 A C 2.088 179.558 177.584 -0.189 0.000 1.169 102 A CA 1.472 53.442 52.037 -0.112 0.000 0.638 102 A CB -0.423 18.509 19.000 -0.114 0.000 0.812 102 A HN 0.435 nan 8.150 nan 0.000 0.446 103 L N -1.136 119.862 121.223 -0.375 0.000 2.046 103 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 103 L C 2.157 178.862 176.870 -0.276 0.000 1.077 103 L CA 1.814 56.393 54.840 -0.436 0.000 0.747 103 L CB -0.745 40.886 42.059 -0.714 0.000 0.896 103 L HN 0.439 nan 8.230 nan 0.000 0.432 104 F N -0.155 119.724 119.950 -0.117 0.000 2.216 104 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 104 F C 2.358 178.127 175.800 -0.053 0.000 1.085 104 F CA 1.079 59.038 58.000 -0.069 0.000 1.326 104 F CB -0.214 38.754 39.000 -0.053 0.000 1.027 104 F HN 0.186 nan 8.300 nan 0.000 0.497 105 E N 0.291 120.557 120.200 0.110 0.000 2.051 105 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 105 E C 1.678 178.295 176.600 0.027 0.000 0.991 105 E CA 1.524 57.957 56.400 0.055 0.000 0.799 105 E CB -0.146 29.567 29.700 0.021 0.000 0.748 105 E HN 0.319 nan 8.360 nan 0.000 0.449 106 D N -0.222 120.171 120.400 -0.011 0.000 2.144 106 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 106 D C 1.941 178.238 176.300 -0.005 0.000 0.978 106 D CA 1.161 55.146 54.000 -0.026 0.000 0.833 106 D CB -0.425 40.337 40.800 -0.064 0.000 0.961 106 D HN 0.080 nan 8.370 nan 0.000 0.470 107 T N 0.640 115.201 114.554 0.011 0.000 2.788 107 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 107 T C 1.708 176.449 174.700 0.068 0.000 1.044 107 T CA 1.168 63.297 62.100 0.047 0.000 1.139 107 T CB -0.212 68.715 68.868 0.098 0.000 0.867 107 T HN 0.055 nan 8.240 nan 0.000 0.454 108 N N 0.728 119.474 118.700 0.077 0.000 2.188 108 N HA -0.016 4.724 4.740 -0.000 0.000 0.184 108 N C 1.581 177.119 175.510 0.048 0.000 1.018 108 N CA 0.595 53.683 53.050 0.063 0.000 0.858 108 N CB -0.449 38.073 38.487 0.057 0.000 0.989 108 N HN 0.125 nan 8.380 nan 0.000 0.426 109 L N 0.248 121.493 121.223 0.037 0.000 2.093 109 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 109 L C 2.317 179.217 176.870 0.049 0.000 1.085 109 L CA 0.956 55.815 54.840 0.032 0.000 0.755 109 L CB -1.008 41.054 42.059 0.006 0.000 0.904 109 L HN 0.270 nan 8.230 nan 0.000 0.435 110 C N -1.450 117.875 119.300 0.041 0.000 2.453 110 C HA -0.091 4.369 4.460 -0.000 0.000 0.277 110 C C 2.947 178.001 174.990 0.105 0.000 1.262 110 C CA 0.418 59.474 59.018 0.064 0.000 1.718 110 C CB -1.285 26.476 27.740 0.034 0.000 2.031 110 C HN 0.623 nan 8.230 nan 0.000 0.480 111 A N 0.909 123.774 122.820 0.075 0.000 1.859 111 A HA -0.206 4.113 4.320 -0.000 0.000 0.217 111 A C 2.004 179.628 177.584 0.065 0.000 1.198 111 A CA 2.019 54.094 52.037 0.063 0.000 0.629 111 A CB -0.757 18.273 19.000 0.049 0.000 0.830 111 A HN 0.594 nan 8.150 nan 0.000 0.446 112 I N -1.441 119.170 120.570 0.068 0.000 2.264 112 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 112 I C 2.469 178.635 176.117 0.081 0.000 1.111 112 I CA 1.803 63.139 61.300 0.060 0.000 1.382 112 I CB -0.443 37.591 38.000 0.056 0.000 1.060 112 I HN 0.559 nan 8.210 nan 0.000 0.418 113 H N 1.178 120.253 119.070 0.008 0.000 2.387 113 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 113 H C 1.988 177.320 175.328 0.006 0.000 1.090 113 H CA 1.576 57.628 56.048 0.007 0.000 1.332 113 H CB 0.074 29.840 29.762 0.006 0.000 1.386 113 H HN 0.301 nan 8.280 nan 0.000 0.516 114 A N -0.044 122.780 122.820 0.007 0.000 2.259 114 A HA 0.131 4.451 4.320 -0.000 0.000 0.208 114 A C 0.673 178.233 177.584 -0.041 0.000 1.201 114 A CA 0.440 52.452 52.037 -0.042 0.000 0.824 114 A CB -0.328 18.683 19.000 0.019 0.000 0.838 114 A HN 0.531 nan 8.150 nan 0.000 0.485 115 K N -0.995 119.383 120.400 -0.036 0.000 3.117 115 K HA -0.186 4.134 4.320 -0.000 0.000 0.269 115 K C 0.001 176.597 176.600 -0.007 0.000 1.098 115 K CA 1.088 57.361 56.287 -0.023 0.000 0.785 115 K CB -1.325 31.153 32.500 -0.037 0.000 1.242 115 K HN 0.717 nan 8.250 nan 0.000 0.491 116 R N -0.749 119.754 120.500 0.006 0.000 2.943 116 R HA 0.564 4.904 4.340 -0.000 0.000 0.246 116 R C 0.971 177.279 176.300 0.014 0.000 1.201 116 R CA -0.293 55.813 56.100 0.009 0.000 1.056 116 R CB 1.208 31.516 30.300 0.014 0.000 1.243 116 R HN 0.060 nan 8.270 nan 0.000 0.498 117 V N -3.431 116.490 119.914 0.011 0.000 3.398 117 V HA 0.271 4.391 4.120 -0.000 0.000 0.298 117 V C -0.218 175.882 176.094 0.010 0.000 1.496 117 V CA -0.126 62.181 62.300 0.011 0.000 1.044 117 V CB 1.026 32.852 31.823 0.006 0.000 0.880 117 V HN 0.583 nan 8.190 nan 0.000 0.443 118 T N 4.520 119.082 114.554 0.013 0.000 2.758 118 T HA 0.677 5.027 4.350 -0.000 0.000 0.285 118 T C 0.001 174.715 174.700 0.024 0.000 0.981 118 T CA -0.143 61.964 62.100 0.012 0.000 0.965 118 T CB 1.549 70.423 68.868 0.011 0.000 0.927 118 T HN 0.552 nan 8.240 nan 0.000 0.448 119 I N 1.510 122.097 120.570 0.028 0.000 2.556 119 I HA 0.532 4.702 4.170 -0.000 0.000 0.284 119 I C -0.205 175.945 176.117 0.054 0.000 1.114 119 I CA -0.322 61.011 61.300 0.053 0.000 1.418 119 I CB 0.291 38.343 38.000 0.087 0.000 1.394 119 I HN 0.474 nan 8.210 nan 0.000 0.552 120 M N 5.670 125.303 119.600 0.055 0.000 2.716 120 M HA 0.431 4.910 4.480 -0.000 0.000 0.307 120 M C -1.873 174.459 176.300 0.054 0.000 1.223 120 M CA -1.570 53.759 55.300 0.049 0.000 0.871 120 M CB 1.881 34.503 32.600 0.036 0.000 1.739 120 M HN 0.259 nan 8.290 nan 0.000 0.475 121 P HA -0.210 nan 4.420 nan 0.000 0.217 121 P C 0.630 177.950 177.300 0.033 0.000 1.148 121 P CA 1.464 64.590 63.100 0.043 0.000 0.828 121 P CB -0.144 31.577 31.700 0.035 0.000 0.783 122 K N -1.081 119.338 120.400 0.031 0.000 2.365 122 K HA -0.090 4.230 4.320 -0.000 0.000 0.199 122 K C 1.114 177.731 176.600 0.029 0.000 1.045 122 K CA 1.268 57.572 56.287 0.027 0.000 0.962 122 K CB -0.530 31.986 32.500 0.027 0.000 0.759 122 K HN 0.075 nan 8.250 nan 0.000 0.469 123 D N 1.498 121.920 120.400 0.036 0.000 2.194 123 D HA -0.006 4.634 4.640 -0.000 0.000 0.204 123 D C 2.032 178.344 176.300 0.020 0.000 0.964 123 D CA 0.825 54.846 54.000 0.036 0.000 0.846 123 D CB 0.038 40.868 40.800 0.050 0.000 0.962 123 D HN 0.272 nan 8.370 nan 0.000 0.490 124 I N 0.837 121.419 120.570 0.019 0.000 2.252 124 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 124 I C 2.374 178.483 176.117 -0.014 0.000 1.102 124 I CA 0.974 62.267 61.300 -0.013 0.000 1.385 124 I CB -0.206 37.786 38.000 -0.013 0.000 1.064 124 I HN -0.076 nan 8.210 nan 0.000 0.414 125 Q N 0.350 120.152 119.800 0.003 0.000 2.124 125 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 125 Q C 2.217 178.219 176.000 0.003 0.000 0.977 125 Q CA 1.573 57.379 55.803 0.006 0.000 0.850 125 Q CB -0.146 28.599 28.738 0.012 0.000 0.901 125 Q HN 0.387 nan 8.270 nan 0.000 0.429 126 L N -0.014 121.211 121.223 0.004 0.000 2.095 126 L HA 0.010 4.349 4.340 -0.000 0.000 0.204 126 L C 2.083 178.946 176.870 -0.012 0.000 1.080 126 L CA 1.673 56.514 54.840 0.001 0.000 0.759 126 L CB -0.611 41.453 42.059 0.009 0.000 0.914 126 L HN 0.117 nan 8.230 nan 0.000 0.439 127 A N 0.008 122.816 122.820 -0.019 0.000 1.908 127 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 127 A C 2.413 179.979 177.584 -0.031 0.000 1.181 127 A CA 2.071 54.088 52.037 -0.035 0.000 0.627 127 A CB -0.580 18.389 19.000 -0.052 0.000 0.818 127 A HN 0.534 nan 8.150 nan 0.000 0.445 128 R N -1.385 119.102 120.500 -0.022 0.000 2.115 128 R HA -0.021 4.319 4.340 -0.000 0.000 0.226 128 R C 2.459 178.761 176.300 0.004 0.000 1.100 128 R CA 1.234 57.332 56.100 -0.003 0.000 0.980 128 R CB -0.226 30.081 30.300 0.010 0.000 0.875 128 R HN 0.577 nan 8.270 nan 0.000 0.445 129 R N 1.135 121.635 120.500 0.000 0.000 2.075 129 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 129 R C 2.001 178.299 176.300 -0.002 0.000 1.126 129 R CA 1.269 57.370 56.100 0.002 0.000 0.963 129 R CB -0.123 30.179 30.300 0.002 0.000 0.858 129 R HN 0.141 nan 8.270 nan 0.000 0.435 130 I N 0.106 120.670 120.570 -0.010 0.000 2.353 130 I HA -0.183 3.986 4.170 -0.000 0.000 0.248 130 I C 2.139 178.249 176.117 -0.011 0.000 1.119 130 I CA 1.078 62.369 61.300 -0.015 0.000 1.417 130 I CB -0.161 37.822 38.000 -0.028 0.000 1.078 130 I HN 0.120 nan 8.210 nan 0.000 0.421 131 R N 0.826 121.320 120.500 -0.009 0.000 2.341 131 R HA -0.056 4.284 4.340 -0.000 0.000 0.213 131 R C 1.537 177.843 176.300 0.010 0.000 1.082 131 R CA 0.808 56.908 56.100 -0.001 0.000 1.017 131 R CB -0.249 30.053 30.300 0.003 0.000 0.860 131 R HN 0.568 nan 8.270 nan 0.000 0.473 132 G N 0.357 109.162 108.800 0.009 0.000 2.179 132 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 132 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 132 G C 0.623 175.533 174.900 0.017 0.000 0.977 132 G CA 0.525 45.632 45.100 0.011 0.000 0.641 132 G HN 0.461 nan 8.290 nan 0.000 0.533 133 E N -0.663 119.553 120.200 0.027 0.000 2.204 133 E HA -0.055 4.294 4.350 -0.000 0.000 0.194 133 E C 2.703 179.318 176.600 0.025 0.000 0.989 133 E CA 0.839 57.260 56.400 0.035 0.000 0.824 133 E CB -0.016 29.722 29.700 0.063 0.000 0.756 133 E HN 0.378 nan 8.360 nan 0.000 0.477 134 R N -0.442 120.070 120.500 0.019 0.000 2.040 134 R HA 0.351 4.691 4.340 -0.000 0.000 0.209 134 R C 0.529 176.836 176.300 0.011 0.000 1.281 134 R CA 0.929 57.039 56.100 0.015 0.000 1.064 134 R CB 0.126 30.434 30.300 0.014 0.000 0.950 134 R HN 0.061 nan 8.270 nan 0.000 0.462 135 A N 0.000 122.825 122.820 0.009 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.041 52.037 0.007 0.000 0.836 135 A CB 0.000 19.004 19.000 0.007 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486