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 2vub_1_G DATA FIRST_RESID 1 DATA SEQUENCE MQFKVYTYXX XXXYRLFVDV QSDIIDTPGR RMVIPLASAR LLSDKVSREL DATA SEQUENCE YPVVHIGDES WRMMTTDMAS VPVSVIGEEV ADLSHRENDI KNAINLMFWG DATA SEQUENCE I 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.390 176.300 0.150 0.000 1.140 1 M CA 0.000 55.379 55.300 0.131 0.000 0.988 1 M CB 0.000 32.724 32.600 0.207 0.000 1.302 2 Q N 1.121 120.959 119.800 0.063 0.000 2.492 2 Q HA 0.266 4.607 4.340 0.001 0.000 0.238 2 Q C -0.073 175.971 176.000 0.073 0.000 1.045 2 Q CA 0.606 56.382 55.803 -0.046 0.000 0.934 2 Q CB 0.576 29.199 28.738 -0.192 0.000 1.276 2 Q HN 0.552 nan 8.270 nan 0.000 0.521 3 F N -1.052 118.938 119.950 0.067 0.000 2.987 3 F HA -0.327 4.201 4.527 0.001 0.000 0.309 3 F C 0.116 175.914 175.800 -0.003 0.000 0.724 3 F CA 1.363 59.377 58.000 0.024 0.000 1.079 3 F CB -1.306 37.693 39.000 -0.001 0.000 1.432 3 F HN 0.476 nan 8.300 nan 0.000 0.351 4 K N -0.147 120.344 120.400 0.151 0.000 2.177 4 K HA 0.758 5.079 4.320 0.001 0.000 0.238 4 K C -0.212 176.296 176.600 -0.154 0.000 1.015 4 K CA -0.809 55.444 56.287 -0.057 0.000 0.922 4 K CB 1.989 34.370 32.500 -0.198 0.000 1.127 4 K HN -0.154 nan 8.250 nan 0.000 0.469 5 V N 2.076 121.717 119.914 -0.454 0.000 2.487 5 V HA 0.378 4.498 4.120 0.001 0.000 0.298 5 V C -1.290 174.367 176.094 -0.728 0.000 1.028 5 V CA -0.828 61.221 62.300 -0.419 0.000 0.860 5 V CB 0.638 32.274 31.823 -0.311 0.000 0.991 5 V HN 0.603 nan 8.190 nan 0.000 0.427 6 Y N 1.652 121.586 120.300 -0.611 0.000 2.693 6 Y HA 0.821 5.371 4.550 0.001 0.000 0.331 6 Y C 0.816 176.128 175.900 -0.980 0.000 1.092 6 Y CA -0.651 57.021 58.100 -0.713 0.000 1.131 6 Y CB 1.948 40.022 38.460 -0.643 0.000 1.318 6 Y HN 0.717 nan 8.280 nan 0.000 0.510 7 T N -3.401 110.898 114.554 -0.424 0.000 2.572 7 T HA 0.598 4.949 4.350 0.001 0.000 0.244 7 T C -1.302 173.403 174.700 0.009 0.000 0.860 7 T CA -0.491 61.465 62.100 -0.239 0.000 1.125 7 T CB 0.666 69.432 68.868 -0.169 0.000 1.491 7 T HN 0.368 nan 8.240 nan 0.000 0.532 15 R N 2.288 122.458 120.500 -0.549 0.000 2.064 15 R HA 0.238 4.578 4.340 0.001 0.000 0.228 15 R C -0.034 176.164 176.300 -0.170 0.000 1.144 15 R CA 2.015 57.920 56.100 -0.324 0.000 0.932 15 R CB -0.413 29.590 30.300 -0.495 0.000 0.833 15 R HN 0.408 nan 8.270 nan 0.000 0.429 16 L N -0.275 120.807 121.223 -0.235 0.000 1.216 16 L HA -0.191 4.150 4.340 0.001 0.000 0.393 16 L C -1.238 175.611 176.870 -0.036 0.000 1.003 16 L CA 0.716 55.375 54.840 -0.302 0.000 1.226 16 L CB -1.090 40.601 42.059 -0.614 0.000 0.676 16 L HN 0.430 nan 8.230 nan 0.000 0.362 17 F N 1.718 121.640 119.950 -0.047 0.000 2.641 17 F HA 0.827 5.355 4.527 0.001 0.000 0.308 17 F C -0.866 174.951 175.800 0.030 0.000 1.105 17 F CA -1.159 56.845 58.000 0.008 0.000 0.964 17 F CB 1.376 40.412 39.000 0.059 0.000 1.294 17 F HN -0.021 nan 8.300 nan 0.000 0.442 18 V N 1.929 122.032 119.914 0.315 0.000 2.398 18 V HA 0.313 4.434 4.120 0.001 0.000 0.286 18 V C -0.605 175.644 176.094 0.258 0.000 1.026 18 V CA -0.533 61.903 62.300 0.227 0.000 0.868 18 V CB 1.289 33.182 31.823 0.116 0.000 0.982 18 V HN 0.832 nan 8.190 nan 0.000 0.443 19 D N 3.668 124.239 120.400 0.284 0.000 2.343 19 D HA 0.172 4.812 4.640 0.001 0.000 0.255 19 D C 0.636 176.919 176.300 -0.027 0.000 1.187 19 D CA 0.004 54.092 54.000 0.148 0.000 0.875 19 D CB 1.834 42.761 40.800 0.211 0.000 1.136 19 D HN 0.484 nan 8.370 nan 0.000 0.469 20 V N 1.471 121.332 119.914 -0.088 0.000 3.380 20 V HA 0.272 4.393 4.120 0.001 0.000 0.307 20 V C 0.580 176.552 176.094 -0.203 0.000 1.434 20 V CA -0.525 61.649 62.300 -0.210 0.000 1.075 20 V CB -0.469 31.285 31.823 -0.115 0.000 0.954 20 V HN 0.458 nan 8.190 nan 0.000 0.444 21 Q N 1.238 120.953 119.800 -0.143 0.000 2.299 21 Q HA 0.429 4.769 4.340 0.001 0.000 0.246 21 Q C 0.422 176.349 176.000 -0.122 0.000 0.935 21 Q CA -0.035 55.701 55.803 -0.111 0.000 0.887 21 Q CB 1.392 30.080 28.738 -0.084 0.000 1.223 21 Q HN 0.584 nan 8.270 nan 0.000 0.439 22 S N 1.717 117.364 115.700 -0.088 0.000 2.568 22 S HA -0.041 4.430 4.470 0.001 0.000 0.282 22 S C 0.317 174.892 174.600 -0.042 0.000 1.338 22 S CA -0.171 57.993 58.200 -0.061 0.000 1.045 22 S CB 0.350 63.531 63.200 -0.033 0.000 0.873 22 S HN 0.723 nan 8.310 nan 0.000 0.516 23 D N 3.375 123.763 120.400 -0.020 0.000 2.347 23 D HA -0.037 4.604 4.640 0.001 0.000 0.215 23 D C 1.426 177.724 176.300 -0.003 0.000 0.976 23 D CA 0.667 54.664 54.000 -0.004 0.000 0.884 23 D CB 0.109 40.921 40.800 0.020 0.000 0.915 23 D HN 0.453 nan 8.370 nan 0.000 0.526 24 I N 1.082 121.649 120.570 -0.005 0.000 2.406 24 I HA -0.124 4.046 4.170 0.001 0.000 0.249 24 I C 0.908 177.017 176.117 -0.013 0.000 1.122 24 I CA 0.647 61.944 61.300 -0.005 0.000 1.431 24 I CB 0.099 38.098 38.000 -0.002 0.000 1.087 24 I HN -0.084 nan 8.210 nan 0.000 0.424 25 I N 1.647 122.205 120.570 -0.020 0.000 2.301 25 I HA 0.149 4.320 4.170 0.001 0.000 0.292 25 I C 0.244 176.342 176.117 -0.031 0.000 1.046 25 I CA 0.092 61.376 61.300 -0.026 0.000 1.282 25 I CB 0.088 38.068 38.000 -0.032 0.000 1.409 25 I HN 0.329 nan 8.210 nan 0.000 0.484 26 D N 1.241 121.624 120.400 -0.029 0.000 2.460 26 D HA -0.093 4.548 4.640 0.001 0.000 0.263 26 D C 1.468 177.748 176.300 -0.033 0.000 1.209 26 D CA 0.024 54.004 54.000 -0.033 0.000 0.818 26 D CB 0.183 40.968 40.800 -0.026 0.000 1.239 26 D HN 0.353 nan 8.370 nan 0.000 0.530 27 T N 0.243 114.780 114.554 -0.029 0.000 2.699 27 T HA -0.001 4.349 4.350 0.001 0.000 0.268 27 T C -1.380 173.301 174.700 -0.032 0.000 1.036 27 T CA 0.935 63.019 62.100 -0.027 0.000 1.147 27 T CB -1.078 67.776 68.868 -0.023 0.000 0.862 27 T HN 0.125 nan 8.240 nan 0.000 0.446 28 P HA 0.386 nan 4.420 nan 0.000 0.279 28 P C 0.286 177.556 177.300 -0.050 0.000 1.239 28 P CA -0.319 62.756 63.100 -0.041 0.000 0.789 28 P CB 0.794 32.468 31.700 -0.043 0.000 0.933 29 G N 2.440 111.211 108.800 -0.050 0.000 3.375 29 G HA2 0.049 4.009 3.960 0.001 0.000 0.247 29 G HA3 0.049 4.009 3.960 0.001 0.000 0.247 29 G C 0.289 175.143 174.900 -0.076 0.000 1.343 29 G CA -0.092 44.973 45.100 -0.059 0.000 1.368 29 G HN 0.364 nan 8.290 nan 0.000 0.549 30 R N -1.140 119.311 120.500 -0.081 0.000 2.771 30 R HA 0.670 5.010 4.340 0.001 0.000 0.274 30 R C -1.095 175.139 176.300 -0.109 0.000 0.987 30 R CA -0.997 55.043 56.100 -0.101 0.000 0.908 30 R CB 1.960 32.208 30.300 -0.086 0.000 1.213 30 R HN 0.110 nan 8.270 nan 0.000 0.468 31 R N 1.313 121.728 120.500 -0.141 0.000 2.686 31 R HA 0.419 4.760 4.340 0.001 0.000 0.283 31 R C -0.901 175.313 176.300 -0.144 0.000 0.978 31 R CA -0.638 55.379 56.100 -0.138 0.000 0.897 31 R CB 1.441 31.642 30.300 -0.165 0.000 1.192 31 R HN 0.392 nan 8.270 nan 0.000 0.457 32 M N 3.231 122.768 119.600 -0.106 0.000 2.188 32 M HA 0.309 4.789 4.480 0.001 0.000 0.354 32 M C -0.703 175.542 176.300 -0.091 0.000 1.342 32 M CA -0.180 55.068 55.300 -0.087 0.000 1.117 32 M CB 0.960 33.529 32.600 -0.051 0.000 1.670 32 M HN 0.293 nan 8.290 nan 0.000 0.466 33 V N 5.045 124.894 119.914 -0.107 0.000 2.962 33 V HA 0.584 4.704 4.120 0.001 0.000 0.313 33 V C -0.458 175.624 176.094 -0.020 0.000 1.099 33 V CA -0.775 61.478 62.300 -0.079 0.000 0.971 33 V CB 3.157 34.808 31.823 -0.286 0.000 1.028 33 V HN 0.699 nan 8.190 nan 0.000 0.430 34 I N 5.708 126.311 120.570 0.055 0.000 2.382 34 I HA 0.386 4.557 4.170 0.001 0.000 0.286 34 I C -2.396 173.797 176.117 0.127 0.000 1.002 34 I CA -1.944 59.397 61.300 0.068 0.000 1.135 34 I CB 2.544 40.581 38.000 0.060 0.000 1.288 34 I HN 0.429 nan 8.210 nan 0.000 0.448 35 P HA 0.207 nan 4.420 nan 0.000 0.271 35 P C -0.982 176.400 177.300 0.138 0.000 1.218 35 P CA -0.143 63.051 63.100 0.157 0.000 0.780 35 P CB 1.163 32.937 31.700 0.124 0.000 0.901 36 L N 1.597 122.892 121.223 0.119 0.000 2.331 36 L HA 0.740 5.081 4.340 0.001 0.000 0.275 36 L C 0.492 177.520 176.870 0.264 0.000 1.022 36 L CA -0.822 54.103 54.840 0.142 0.000 0.812 36 L CB 1.666 43.699 42.059 -0.043 0.000 1.257 36 L HN 0.420 nan 8.230 nan 0.000 0.435 37 A N 1.324 124.361 122.820 0.363 0.000 2.454 37 A HA 0.564 4.885 4.320 0.001 0.000 0.302 37 A C -0.459 177.313 177.584 0.312 0.000 1.079 37 A CA -0.512 51.722 52.037 0.329 0.000 0.731 37 A CB 1.846 20.930 19.000 0.140 0.000 1.299 37 A HN 0.568 nan 8.150 nan 0.000 0.413 38 S N 0.793 116.522 115.700 0.048 0.000 2.544 38 S HA 0.298 4.768 4.470 0.001 0.000 0.290 38 S C 1.490 175.967 174.600 -0.205 0.000 1.276 38 S CA 0.171 58.151 58.200 -0.366 0.000 1.075 38 S CB 0.373 63.351 63.200 -0.370 0.000 0.849 38 S HN 1.730 nan 8.310 nan 0.000 0.494 39 A N 5.915 128.583 122.820 -0.253 0.000 2.024 39 A HA -0.112 4.208 4.320 0.001 0.000 0.220 39 A C 2.071 179.582 177.584 -0.122 0.000 1.164 39 A CA 1.508 53.460 52.037 -0.142 0.000 0.643 39 A CB -0.402 18.511 19.000 -0.145 0.000 0.806 39 A HN 0.873 nan 8.150 nan 0.000 0.451 40 R N -0.814 119.595 120.500 -0.152 0.000 2.189 40 R HA 0.030 4.370 4.340 0.001 0.000 0.223 40 R C 1.348 177.596 176.300 -0.087 0.000 1.092 40 R CA 0.598 56.631 56.100 -0.111 0.000 0.989 40 R CB -0.552 29.676 30.300 -0.120 0.000 0.876 40 R HN 0.391 nan 8.270 nan 0.000 0.457 41 L N -0.481 120.688 121.223 -0.089 0.000 2.478 41 L HA 0.091 4.432 4.340 0.001 0.000 0.223 41 L C -0.085 176.743 176.870 -0.071 0.000 1.140 41 L CA 0.958 55.757 54.840 -0.069 0.000 0.842 41 L CB -0.445 41.580 42.059 -0.057 0.000 0.953 41 L HN 0.040 nan 8.230 nan 0.000 0.452 42 L N -1.733 119.443 121.223 -0.077 0.000 2.362 42 L HA 0.406 4.747 4.340 0.001 0.000 0.271 42 L C 0.565 177.397 176.870 -0.064 0.000 1.002 42 L CA -0.176 54.612 54.840 -0.086 0.000 0.818 42 L CB 1.807 43.796 42.059 -0.116 0.000 1.298 42 L HN -0.027 nan 8.230 nan 0.000 0.420 43 S N -0.250 115.416 115.700 -0.055 0.000 2.624 43 S HA 0.176 4.646 4.470 0.001 0.000 0.263 43 S C 0.435 175.020 174.600 -0.026 0.000 1.287 43 S CA -0.379 57.799 58.200 -0.037 0.000 0.990 43 S CB 0.640 63.822 63.200 -0.030 0.000 0.950 43 S HN 0.663 nan 8.310 nan 0.000 0.561 44 D N 0.402 120.794 120.400 -0.013 0.000 2.350 44 D HA 0.006 4.647 4.640 0.001 0.000 0.216 44 D C 1.385 177.690 176.300 0.007 0.000 0.968 44 D CA 0.608 54.608 54.000 -0.000 0.000 0.894 44 D CB 0.084 40.886 40.800 0.003 0.000 0.909 44 D HN 0.418 nan 8.370 nan 0.000 0.520 45 K N 0.234 120.634 120.400 0.001 0.000 2.439 45 K HA 0.051 4.372 4.320 0.001 0.000 0.197 45 K C 0.233 176.843 176.600 0.016 0.000 1.041 45 K CA 0.148 56.439 56.287 0.007 0.000 0.970 45 K CB -0.109 32.392 32.500 0.000 0.000 0.773 45 K HN 0.112 nan 8.250 nan 0.000 0.479 46 V N 2.649 122.569 119.914 0.011 0.000 2.455 46 V HA 0.017 4.137 4.120 0.001 0.000 0.273 46 V C 0.765 176.915 176.094 0.093 0.000 1.045 46 V CA -0.625 61.693 62.300 0.030 0.000 0.976 46 V CB 1.099 32.892 31.823 -0.050 0.000 0.993 46 V HN 0.214 nan 8.190 nan 0.000 0.475 47 S N 5.159 120.943 115.700 0.139 0.000 2.784 47 S HA -0.030 4.441 4.470 0.001 0.000 0.322 47 S C 1.305 175.993 174.600 0.147 0.000 1.234 47 S CA 0.134 58.411 58.200 0.128 0.000 1.064 47 S CB 0.006 63.270 63.200 0.106 0.000 0.787 47 S HN 0.711 nan 8.310 nan 0.000 0.506 48 R N 3.256 123.811 120.500 0.091 0.000 2.275 48 R HA 0.092 4.432 4.340 0.001 0.000 0.199 48 R C 2.069 178.402 176.300 0.055 0.000 0.989 48 R CA 0.622 56.773 56.100 0.084 0.000 1.016 48 R CB 0.045 30.385 30.300 0.066 0.000 0.918 48 R HN 0.743 nan 8.270 nan 0.000 0.473 49 E N 0.751 120.970 120.200 0.032 0.000 2.046 49 E HA -0.141 4.209 4.350 0.001 0.000 0.190 49 E C 1.570 178.140 176.600 -0.050 0.000 0.982 49 E CA 0.778 57.179 56.400 0.001 0.000 0.800 49 E CB 0.199 29.898 29.700 -0.001 0.000 0.756 49 E HN 0.099 nan 8.360 nan 0.000 0.449 50 L N -0.301 120.858 121.223 -0.107 0.000 2.127 50 L HA -0.018 4.323 4.340 0.001 0.000 0.203 50 L C 0.142 176.749 176.870 -0.438 0.000 1.080 50 L CA 1.396 56.045 54.840 -0.319 0.000 0.768 50 L CB 0.077 41.864 42.059 -0.453 0.000 0.924 50 L HN 0.061 nan 8.230 nan 0.000 0.444 51 Y N 0.771 121.068 120.300 -0.005 0.000 2.960 51 Y HA 0.449 4.999 4.550 0.001 0.000 0.343 51 Y C -2.160 173.750 175.900 0.016 0.000 1.106 51 Y CA -3.321 54.781 58.100 0.005 0.000 1.221 51 Y CB -0.398 38.064 38.460 0.003 0.000 1.232 51 Y HN 0.108 nan 8.280 nan 0.000 0.577 52 P HA -0.023 nan 4.420 nan 0.000 0.267 52 P C -0.525 176.829 177.300 0.090 0.000 1.200 52 P CA 0.099 63.250 63.100 0.085 0.000 0.772 52 P CB 0.928 32.665 31.700 0.062 0.000 0.855 53 V N 3.719 123.670 119.914 0.062 0.000 2.398 53 V HA 0.417 4.537 4.120 0.001 0.000 0.286 53 V C 0.505 176.573 176.094 -0.043 0.000 1.026 53 V CA -0.436 61.870 62.300 0.009 0.000 0.868 53 V CB 1.318 33.133 31.823 -0.012 0.000 0.982 53 V HN 0.401 nan 8.190 nan 0.000 0.443 54 V N 2.040 121.907 119.914 -0.078 0.000 3.046 54 V HA 0.761 4.881 4.120 0.001 0.000 0.316 54 V C -0.985 174.978 176.094 -0.218 0.000 1.104 54 V CA -0.815 61.450 62.300 -0.057 0.000 1.006 54 V CB 2.172 34.029 31.823 0.056 0.000 1.058 54 V HN 0.883 nan 8.190 nan 0.000 0.440 55 H N 1.862 121.056 119.070 0.207 0.000 2.495 55 H HA 0.809 5.365 4.556 0.001 0.000 0.348 55 H C -0.757 174.701 175.328 0.216 0.000 1.113 55 H CA -0.644 55.542 56.048 0.230 0.000 1.195 55 H CB 1.813 31.667 29.762 0.152 0.000 1.521 55 H HN 0.737 nan 8.280 nan 0.000 0.509 56 I N 2.065 122.855 120.570 0.365 0.000 2.540 56 I HA 0.305 4.475 4.170 0.001 0.000 0.280 56 I C 0.110 176.377 176.117 0.250 0.000 1.083 56 I CA -0.532 60.901 61.300 0.222 0.000 1.080 56 I CB 1.697 39.716 38.000 0.032 0.000 1.205 56 I HN 0.989 nan 8.210 nan 0.000 0.459 57 G N 5.074 113.974 108.800 0.168 0.000 2.374 57 G HA2 -0.233 3.727 3.960 0.001 0.000 0.289 57 G HA3 -0.233 3.727 3.960 0.001 0.000 0.289 57 G C 0.302 175.293 174.900 0.152 0.000 1.004 57 G CA 0.522 45.704 45.100 0.136 0.000 1.292 57 G HN 0.871 nan 8.290 nan 0.000 0.502 58 D N -1.049 119.433 120.400 0.138 0.000 3.507 58 D HA -0.168 4.472 4.640 0.001 0.000 0.208 58 D C 0.892 177.271 176.300 0.132 0.000 1.223 58 D CA 2.130 56.197 54.000 0.111 0.000 2.248 58 D CB -1.196 39.649 40.800 0.075 0.000 1.247 58 D HN 0.823 nan 8.370 nan 0.000 0.475 59 E N 1.305 121.586 120.200 0.134 0.000 2.408 59 E HA 0.418 4.768 4.350 0.001 0.000 0.259 59 E C -0.339 176.263 176.600 0.003 0.000 1.110 59 E CA 0.266 56.670 56.400 0.006 0.000 0.929 59 E CB 0.665 30.296 29.700 -0.115 0.000 0.971 59 E HN 0.030 nan 8.360 nan 0.000 0.438 60 S N 0.928 116.488 115.700 -0.233 0.000 2.475 60 S HA 0.451 4.922 4.470 0.001 0.000 0.298 60 S C -1.310 173.016 174.600 -0.456 0.000 1.119 60 S CA -0.708 57.342 58.200 -0.251 0.000 1.085 60 S CB 0.421 63.515 63.200 -0.178 0.000 1.028 60 S HN 0.321 nan 8.310 nan 0.000 0.489 61 W N 1.554 122.772 121.300 -0.136 0.000 2.936 61 W HA 0.562 5.222 4.660 0.001 0.000 0.338 61 W C -0.012 176.470 176.519 -0.062 0.000 1.121 61 W CA -0.895 56.409 57.345 -0.068 0.000 1.209 61 W CB 0.929 30.366 29.460 -0.039 0.000 1.420 61 W HN 0.215 nan 8.180 nan 0.000 0.516 62 R N 2.278 122.909 120.500 0.218 0.000 2.474 62 R HA 0.518 4.858 4.340 0.001 0.000 0.295 62 R C -0.416 175.998 176.300 0.191 0.000 0.980 62 R CA -0.944 55.246 56.100 0.151 0.000 0.934 62 R CB 1.586 31.936 30.300 0.083 0.000 1.101 62 R HN 0.531 nan 8.270 nan 0.000 0.469 63 M N 3.917 123.627 119.600 0.183 0.000 2.108 63 M HA 0.246 4.727 4.480 0.001 0.000 0.347 63 M C 0.101 176.552 176.300 0.251 0.000 1.326 63 M CA -0.332 55.071 55.300 0.171 0.000 1.126 63 M CB 0.920 33.592 32.600 0.120 0.000 1.606 63 M HN 0.111 nan 8.290 nan 0.000 0.462 64 M N 3.194 122.927 119.600 0.220 0.000 3.436 64 M HA 0.107 4.587 4.480 0.001 0.000 0.240 64 M C 1.169 177.592 176.300 0.205 0.000 1.469 64 M CA 0.236 55.702 55.300 0.276 0.000 1.622 64 M CB -1.420 31.273 32.600 0.154 0.000 1.098 64 M HN 0.615 nan 8.290 nan 0.000 0.568 65 T N 0.391 115.027 114.554 0.136 0.000 2.685 65 T HA -0.164 4.186 4.350 0.001 0.000 0.268 65 T C 1.743 176.395 174.700 -0.080 0.000 1.034 65 T CA 2.455 64.518 62.100 -0.063 0.000 1.149 65 T CB -0.299 68.408 68.868 -0.269 0.000 0.860 65 T HN 0.706 nan 8.240 nan 0.000 0.449 66 T N -0.394 114.155 114.554 -0.009 0.000 3.163 66 T HA -0.002 4.348 4.350 0.001 0.000 0.260 66 T C 0.637 175.341 174.700 0.007 0.000 1.156 66 T CA 0.716 62.801 62.100 -0.025 0.000 1.072 66 T CB -0.188 68.711 68.868 0.052 0.000 0.937 66 T HN 0.203 nan 8.240 nan 0.000 0.528 67 D N 0.456 120.880 120.400 0.040 0.000 2.424 67 D HA 0.296 4.937 4.640 0.001 0.000 0.220 67 D C 0.308 176.615 176.300 0.012 0.000 1.150 67 D CA -0.230 53.787 54.000 0.029 0.000 0.831 67 D CB -0.063 40.767 40.800 0.051 0.000 0.981 67 D HN 0.448 nan 8.370 nan 0.000 0.500 68 M N 1.344 120.940 119.600 -0.007 0.000 2.245 68 M HA 0.235 4.715 4.480 0.001 0.000 0.335 68 M C -0.529 175.763 176.300 -0.014 0.000 1.155 68 M CA 0.484 55.779 55.300 -0.010 0.000 1.055 68 M CB 0.391 32.981 32.600 -0.016 0.000 1.670 68 M HN 0.119 nan 8.290 nan 0.000 0.447 69 A N 3.395 126.196 122.820 -0.033 0.000 2.606 69 A HA 0.539 4.859 4.320 0.001 0.000 0.293 69 A C -1.156 176.379 177.584 -0.082 0.000 1.082 69 A CA -0.671 51.338 52.037 -0.047 0.000 0.685 69 A CB 1.676 20.648 19.000 -0.047 0.000 1.284 69 A HN 0.697 nan 8.150 nan 0.000 0.408 70 S N 0.096 115.751 115.700 -0.075 0.000 2.489 70 S HA 0.569 5.040 4.470 0.001 0.000 0.277 70 S C -0.736 173.788 174.600 -0.127 0.000 1.230 70 S CA -0.258 57.885 58.200 -0.095 0.000 1.053 70 S CB 0.163 63.324 63.200 -0.066 0.000 0.955 70 S HN 1.000 nan 8.310 nan 0.000 0.488 71 V N 7.959 127.761 119.914 -0.185 0.000 2.604 71 V HA 0.473 4.594 4.120 0.001 0.000 0.305 71 V C -2.328 173.643 176.094 -0.206 0.000 1.043 71 V CA -2.121 60.042 62.300 -0.228 0.000 0.888 71 V CB 2.215 33.795 31.823 -0.405 0.000 0.995 71 V HN 0.719 nan 8.190 nan 0.000 0.429 72 P HA 0.058 nan 4.420 nan 0.000 0.268 72 P C 0.967 178.171 177.300 -0.160 0.000 1.204 72 P CA -0.020 63.001 63.100 -0.131 0.000 0.768 72 P CB 0.732 32.377 31.700 -0.092 0.000 0.842 73 V N 1.406 121.238 119.914 -0.138 0.000 2.688 73 V HA -0.228 3.893 4.120 0.001 0.000 0.256 73 V C 1.784 177.805 176.094 -0.122 0.000 1.084 73 V CA 2.177 64.391 62.300 -0.144 0.000 1.103 73 V CB -1.842 29.911 31.823 -0.116 0.000 0.688 73 V HN 0.588 nan 8.190 nan 0.000 0.480 74 S N 1.475 117.118 115.700 -0.095 0.000 2.474 74 S HA -0.058 4.412 4.470 0.001 0.000 0.235 74 S C 1.657 176.212 174.600 -0.074 0.000 0.997 74 S CA 1.151 59.309 58.200 -0.069 0.000 0.949 74 S CB -0.332 62.840 63.200 -0.046 0.000 0.766 74 S HN 1.185 nan 8.310 nan 0.000 0.517 75 V N -1.818 118.024 119.914 -0.120 0.000 3.621 75 V HA 0.502 4.622 4.120 0.001 0.000 0.285 75 V C 0.524 176.460 176.094 -0.263 0.000 1.346 75 V CA -0.540 61.668 62.300 -0.153 0.000 1.104 75 V CB -0.771 30.963 31.823 -0.149 0.000 0.913 75 V HN 0.426 nan 8.190 nan 0.000 0.432 76 I N 2.654 123.108 120.570 -0.194 0.000 2.452 76 I HA 0.476 4.647 4.170 0.001 0.000 0.287 76 I C 1.408 177.483 176.117 -0.069 0.000 1.079 76 I CA 0.449 61.690 61.300 -0.099 0.000 1.387 76 I CB 0.802 38.704 38.000 -0.164 0.000 1.404 76 I HN 0.326 nan 8.210 nan 0.000 0.522 77 G N 6.097 114.877 108.800 -0.034 0.000 2.624 77 G HA2 0.142 4.103 3.960 0.001 0.000 0.217 77 G HA3 0.142 4.103 3.960 0.001 0.000 0.217 77 G C 0.021 174.972 174.900 0.085 0.000 1.506 77 G CA -0.370 44.739 45.100 0.015 0.000 1.072 77 G HN 0.509 nan 8.290 nan 0.000 0.568 78 E N 0.576 120.816 120.200 0.066 0.000 2.383 78 E HA 0.073 4.423 4.350 0.001 0.000 0.264 78 E C -0.034 176.582 176.600 0.026 0.000 1.050 78 E CA -0.052 56.389 56.400 0.067 0.000 0.896 78 E CB 1.156 30.870 29.700 0.024 0.000 0.982 78 E HN 0.453 nan 8.360 nan 0.000 0.424 79 E N 2.234 122.413 120.200 -0.034 0.000 2.299 79 E HA 0.026 4.376 4.350 0.001 0.000 0.272 79 E C 0.173 176.612 176.600 -0.268 0.000 1.043 79 E CA -0.138 56.050 56.400 -0.352 0.000 0.895 79 E CB 1.026 30.548 29.700 -0.296 0.000 1.011 79 E HN 0.212 nan 8.360 nan 0.000 0.432 80 V N 3.655 123.364 119.914 -0.341 0.000 3.085 80 V HA 0.350 4.471 4.120 0.001 0.000 0.245 80 V C 0.165 176.147 176.094 -0.186 0.000 1.114 80 V CA 1.312 63.480 62.300 -0.220 0.000 1.108 80 V CB 0.464 32.151 31.823 -0.227 0.000 0.798 80 V HN 0.737 nan 8.190 nan 0.000 0.471 81 A N -0.889 121.788 122.820 -0.237 0.000 2.564 81 A HA 0.599 4.920 4.320 0.001 0.000 0.291 81 A C -1.919 175.579 177.584 -0.143 0.000 1.102 81 A CA -0.310 51.641 52.037 -0.143 0.000 0.660 81 A CB 1.338 20.283 19.000 -0.093 0.000 1.283 81 A HN 0.150 nan 8.150 nan 0.000 0.430 82 D N 0.556 120.929 120.400 -0.046 0.000 2.629 82 D HA 0.513 5.154 4.640 0.001 0.000 0.250 82 D C -0.842 175.472 176.300 0.024 0.000 1.126 82 D CA -0.235 53.760 54.000 -0.008 0.000 0.852 82 D CB 1.420 42.232 40.800 0.020 0.000 1.335 82 D HN 0.411 nan 8.370 nan 0.000 0.518 83 L N 3.067 124.273 121.223 -0.028 0.000 3.062 83 L HA 0.146 4.486 4.340 0.001 0.000 0.255 83 L C 1.775 178.442 176.870 -0.338 0.000 1.274 83 L CA -0.270 54.436 54.840 -0.222 0.000 1.047 83 L CB 0.356 42.350 42.059 -0.108 0.000 1.402 83 L HN 0.230 nan 8.230 nan 0.000 0.550 84 S N -0.179 115.394 115.700 -0.212 0.000 2.400 84 S HA -0.171 4.300 4.470 0.001 0.000 0.232 84 S C 1.936 176.307 174.600 -0.381 0.000 1.025 84 S CA 1.430 59.411 58.200 -0.365 0.000 0.993 84 S CB -0.318 62.806 63.200 -0.126 0.000 0.808 84 S HN 0.651 nan 8.310 nan 0.000 0.478 85 H N 0.051 119.023 119.070 -0.164 0.000 2.545 85 H HA 0.159 4.715 4.556 0.001 0.000 0.282 85 H C 1.015 176.273 175.328 -0.117 0.000 1.020 85 H CA 0.617 56.593 56.048 -0.120 0.000 1.243 85 H CB -0.123 29.604 29.762 -0.058 0.000 1.377 85 H HN 0.164 nan 8.280 nan 0.000 0.581 86 R N 1.196 121.422 120.500 -0.456 0.000 2.468 86 R HA 0.058 4.398 4.340 0.001 0.000 0.280 86 R C 1.746 177.912 176.300 -0.223 0.000 0.963 86 R CA 0.166 56.111 56.100 -0.258 0.000 1.083 86 R CB 0.052 30.204 30.300 -0.247 0.000 1.200 86 R HN 0.592 nan 8.270 nan 0.000 0.541 87 E N 1.493 121.434 120.200 -0.433 0.000 2.136 87 E HA -0.276 4.075 4.350 0.001 0.000 0.202 87 E C 1.398 177.948 176.600 -0.084 0.000 1.019 87 E CA 1.576 57.668 56.400 -0.515 0.000 0.819 87 E CB -0.030 29.248 29.700 -0.704 0.000 0.739 87 E HN 0.391 nan 8.360 nan 0.000 0.458 88 N N -0.333 118.328 118.700 -0.065 0.000 2.120 88 N HA -0.160 4.580 4.740 0.001 0.000 0.188 88 N C 1.533 177.064 175.510 0.035 0.000 1.024 88 N CA 1.276 54.330 53.050 0.007 0.000 0.852 88 N CB 0.021 38.509 38.487 0.002 0.000 1.003 88 N HN 0.236 nan 8.380 nan 0.000 0.424 89 D N 0.827 121.242 120.400 0.024 0.000 2.117 89 D HA -0.083 4.557 4.640 0.001 0.000 0.198 89 D C 2.058 178.392 176.300 0.058 0.000 0.982 89 D CA 0.673 54.696 54.000 0.038 0.000 0.828 89 D CB -0.017 40.803 40.800 0.034 0.000 0.967 89 D HN 0.366 nan 8.370 nan 0.000 0.464 90 I N 1.082 121.708 120.570 0.093 0.000 2.226 90 I HA -0.246 3.925 4.170 0.001 0.000 0.245 90 I C 2.575 178.775 176.117 0.138 0.000 1.100 90 I CA 0.978 62.363 61.300 0.142 0.000 1.374 90 I CB -0.198 37.975 38.000 0.288 0.000 1.057 90 I HN -0.063 nan 8.210 nan 0.000 0.413 91 K N 1.258 121.759 120.400 0.169 0.000 2.063 91 K HA -0.198 4.123 4.320 0.001 0.000 0.208 91 K C 1.842 178.507 176.600 0.107 0.000 1.048 91 K CA 1.656 58.035 56.287 0.153 0.000 0.928 91 K CB -0.119 32.477 32.500 0.160 0.000 0.713 91 K HN 0.398 nan 8.250 nan 0.000 0.442 92 N N 0.067 118.815 118.700 0.079 0.000 2.188 92 N HA -0.150 4.590 4.740 0.001 0.000 0.184 92 N C 1.828 177.350 175.510 0.019 0.000 1.018 92 N CA 0.938 54.021 53.050 0.055 0.000 0.858 92 N CB -0.087 38.425 38.487 0.041 0.000 0.989 92 N HN 0.256 nan 8.380 nan 0.000 0.426 93 A N 1.877 124.696 122.820 -0.002 0.000 1.877 93 A HA -0.111 4.209 4.320 0.001 0.000 0.216 93 A C 2.180 179.702 177.584 -0.103 0.000 1.186 93 A CA 1.029 53.023 52.037 -0.072 0.000 0.620 93 A CB -0.657 18.300 19.000 -0.072 0.000 0.822 93 A HN 0.159 nan 8.150 nan 0.000 0.443 94 I N -0.064 120.486 120.570 -0.033 0.000 2.179 94 I HA -0.253 3.918 4.170 0.001 0.000 0.242 94 I C 2.095 178.232 176.117 0.034 0.000 1.088 94 I CA 1.249 62.542 61.300 -0.012 0.000 1.357 94 I CB -0.568 37.503 38.000 0.118 0.000 1.051 94 I HN 0.313 nan 8.210 nan 0.000 0.409 95 N N 0.874 119.635 118.700 0.101 0.000 2.223 95 N HA -0.155 4.586 4.740 0.001 0.000 0.185 95 N C 1.837 177.377 175.510 0.049 0.000 1.016 95 N CA 1.111 54.261 53.050 0.167 0.000 0.863 95 N CB -0.291 38.338 38.487 0.237 0.000 0.983 95 N HN 0.233 nan 8.380 nan 0.000 0.429 96 L N 1.093 122.303 121.223 -0.023 0.000 2.056 96 L HA 0.035 4.375 4.340 0.001 0.000 0.207 96 L C 2.224 178.989 176.870 -0.175 0.000 1.078 96 L CA 1.380 56.182 54.840 -0.063 0.000 0.749 96 L CB -0.779 41.235 42.059 -0.075 0.000 0.901 96 L HN 0.102 nan 8.230 nan 0.000 0.433 97 M N -1.897 117.514 119.600 -0.315 0.000 2.159 97 M HA -0.222 4.259 4.480 0.001 0.000 0.263 97 M C 1.741 177.674 176.300 -0.612 0.000 1.063 97 M CA 1.942 56.942 55.300 -0.499 0.000 1.110 97 M CB -0.104 32.079 32.600 -0.696 0.000 1.374 97 M HN 0.255 nan 8.290 nan 0.000 0.411 98 F N -1.646 117.991 119.950 -0.522 0.000 2.274 98 F HA 0.047 4.575 4.527 0.001 0.000 0.288 98 F C 1.155 176.354 175.800 -1.002 0.000 1.069 98 F CA 1.082 58.497 58.000 -0.975 0.000 1.343 98 F CB -0.588 37.481 39.000 -1.551 0.000 1.089 98 F HN 0.192 nan 8.300 nan 0.000 0.517 99 W N -0.086 121.320 121.300 0.177 0.000 3.239 99 W HA 0.479 5.139 4.660 0.001 0.000 0.368 99 W C 1.076 177.625 176.519 0.050 0.000 1.154 99 W CA 0.007 57.410 57.345 0.096 0.000 1.860 99 W CB -0.135 29.375 29.460 0.083 0.000 1.094 99 W HN 0.085 nan 8.180 nan 0.000 0.643 100 G N 2.603 111.462 108.800 0.100 0.000 2.367 100 G HA2 -0.247 3.713 3.960 0.001 0.000 0.295 100 G HA3 -0.247 3.713 3.960 0.001 0.000 0.295 100 G C -0.017 174.934 174.900 0.084 0.000 1.019 100 G CA 0.331 45.469 45.100 0.063 0.000 1.224 100 G HN 0.432 nan 8.290 nan 0.000 0.510 101 I N 0.000 120.612 120.570 0.070 0.000 2.984 101 I HA 0.000 4.171 4.170 0.001 0.000 0.288 101 I CA 0.000 61.343 61.300 0.072 0.000 1.566 101 I CB 0.000 38.032 38.000 0.053 0.000 1.214 101 I HN 0.000 nan 8.210 nan 0.000 0.494