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 3vub_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQFKVYTYKR ESRYRLFVDV 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 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.367 55.300 0.112 0.000 0.988 1 M CB 0.000 32.672 32.600 0.119 0.000 1.302 2 Q N 2.703 122.464 119.800 -0.065 0.000 2.286 2 Q HA 0.159 4.491 4.340 -0.014 0.000 0.290 2 Q C -0.640 175.229 176.000 -0.218 0.000 1.049 2 Q CA 1.287 56.911 55.803 -0.297 0.000 0.923 2 Q CB 0.191 28.614 28.738 -0.525 0.000 1.183 2 Q HN 0.681 nan 8.270 nan 0.000 0.383 3 F N 0.303 120.284 119.950 0.052 0.000 2.656 3 F HA -0.262 4.256 4.527 -0.014 0.000 0.381 3 F C 0.083 175.863 175.800 -0.032 0.000 0.603 3 F CA 0.737 58.744 58.000 0.011 0.000 1.335 3 F CB -1.186 37.816 39.000 0.003 0.000 1.836 3 F HN 0.477 nan 8.300 nan 0.000 0.290 4 K N 1.264 121.712 120.400 0.079 0.000 2.185 4 K HA 0.670 4.982 4.320 -0.014 0.000 0.271 4 K C 0.192 176.602 176.600 -0.318 0.000 1.013 4 K CA -0.396 55.797 56.287 -0.158 0.000 0.943 4 K CB 1.636 33.987 32.500 -0.249 0.000 0.998 4 K HN -0.051 nan 8.250 nan 0.000 0.468 5 V N 3.900 123.498 119.914 -0.527 0.000 2.435 5 V HA 0.395 4.507 4.120 -0.014 0.000 0.290 5 V C -0.869 174.711 176.094 -0.856 0.000 1.030 5 V CA -0.722 61.261 62.300 -0.529 0.000 0.881 5 V CB 0.617 32.221 31.823 -0.365 0.000 0.983 5 V HN 0.559 nan 8.190 nan 0.000 0.445 6 Y N 1.085 120.918 120.300 -0.779 0.000 2.605 6 Y HA 0.629 5.171 4.550 -0.013 0.000 0.343 6 Y C 0.473 175.803 175.900 -0.949 0.000 1.036 6 Y CA -0.837 56.760 58.100 -0.839 0.000 1.065 6 Y CB 2.067 39.968 38.460 -0.932 0.000 1.288 6 Y HN 0.517 nan 8.280 nan 0.000 0.481 7 T N -0.037 114.316 114.554 -0.336 0.000 2.927 7 T HA 0.474 4.816 4.350 -0.014 0.000 0.281 7 T C -1.301 173.396 174.700 -0.003 0.000 0.998 7 T CA -0.358 61.647 62.100 -0.158 0.000 1.019 7 T CB 0.265 69.119 68.868 -0.024 0.000 1.061 7 T HN 0.387 nan 8.240 nan 0.000 0.518 8 Y N 2.072 122.489 120.300 0.196 0.000 2.308 8 Y HA 0.361 4.907 4.550 -0.007 0.000 0.329 8 Y C 1.636 177.619 175.900 0.138 0.000 1.111 8 Y CA -0.362 57.892 58.100 0.256 0.000 1.179 8 Y CB 1.198 39.793 38.460 0.226 0.000 1.201 8 Y HN 0.631 nan 8.280 nan 0.000 0.483 9 K N 1.962 122.524 120.400 0.271 0.000 2.305 9 K HA 0.083 4.394 4.320 -0.014 0.000 0.199 9 K C 0.127 176.809 176.600 0.137 0.000 1.047 9 K CA 0.740 57.123 56.287 0.159 0.000 0.976 9 K CB 0.272 32.840 32.500 0.113 0.000 0.765 9 K HN 0.594 nan 8.250 nan 0.000 0.474 10 R N 1.105 121.702 120.500 0.162 0.000 2.711 10 R HA 0.179 4.511 4.340 -0.014 0.000 0.284 10 R C -0.543 175.786 176.300 0.048 0.000 0.968 10 R CA -0.766 55.387 56.100 0.088 0.000 0.924 10 R CB 1.441 31.779 30.300 0.063 0.000 1.162 10 R HN -0.020 nan 8.270 nan 0.000 0.465 11 E N 1.243 121.445 120.200 0.004 0.000 2.529 11 E HA -0.012 4.329 4.350 -0.014 0.000 0.259 11 E C -0.420 176.102 176.600 -0.131 0.000 0.966 11 E CA 0.690 57.064 56.400 -0.043 0.000 0.937 11 E CB 1.247 30.927 29.700 -0.033 0.000 0.923 11 E HN 0.404 nan 8.360 nan 0.000 0.468 12 S N 1.474 117.042 115.700 -0.220 0.000 2.671 12 S HA 0.336 4.798 4.470 -0.014 0.000 0.277 12 S C 0.580 174.997 174.600 -0.306 0.000 1.165 12 S CA -0.717 57.272 58.200 -0.352 0.000 0.822 12 S CB 1.521 64.243 63.200 -0.796 0.000 1.150 12 S HN 0.458 nan 8.310 nan 0.000 0.479 13 R N 0.323 120.609 120.500 -0.357 0.000 2.096 13 R HA 0.099 4.431 4.340 -0.014 0.000 0.235 13 R C -0.422 175.534 176.300 -0.572 0.000 1.127 13 R CA 1.855 57.663 56.100 -0.487 0.000 0.968 13 R CB -0.591 29.322 30.300 -0.645 0.000 0.861 13 R HN 0.602 nan 8.270 nan 0.000 0.440 14 Y N -1.612 118.648 120.300 -0.066 0.000 2.621 14 Y HA 0.456 5.001 4.550 -0.008 0.000 0.334 14 Y C 1.064 177.050 175.900 0.143 0.000 1.074 14 Y CA -1.063 57.094 58.100 0.095 0.000 1.149 14 Y CB 1.398 39.985 38.460 0.213 0.000 1.302 14 Y HN -0.252 nan 8.280 nan 0.000 0.501 15 R N 0.092 120.868 120.500 0.461 0.000 2.307 15 R HA 0.409 4.741 4.340 -0.014 0.000 0.200 15 R C -0.806 175.721 176.300 0.378 0.000 0.893 15 R CA 0.241 56.583 56.100 0.402 0.000 1.042 15 R CB 0.574 31.035 30.300 0.267 0.000 1.059 15 R HN 0.420 nan 8.270 nan 0.000 0.530 16 L N 0.522 121.920 121.223 0.292 0.000 2.393 16 L HA 0.574 4.906 4.340 -0.014 0.000 0.260 16 L C -1.246 175.678 176.870 0.091 0.000 1.002 16 L CA -1.359 53.455 54.840 -0.043 0.000 0.818 16 L CB 2.094 43.933 42.059 -0.368 0.000 1.369 16 L HN -0.102 nan 8.230 nan 0.000 0.412 17 F N 0.200 120.061 119.950 -0.148 0.000 2.619 17 F HA 0.745 5.266 4.527 -0.011 0.000 0.308 17 F C -1.395 174.376 175.800 -0.048 0.000 1.097 17 F CA -1.208 56.734 58.000 -0.096 0.000 0.953 17 F CB 1.384 40.274 39.000 -0.184 0.000 1.287 17 F HN 0.097 nan 8.300 nan 0.000 0.446 18 V N 2.489 122.534 119.914 0.219 0.000 2.398 18 V HA 0.358 4.470 4.120 -0.014 0.000 0.286 18 V C -0.814 175.443 176.094 0.272 0.000 1.026 18 V CA -0.327 62.070 62.300 0.162 0.000 0.868 18 V CB 1.191 33.071 31.823 0.096 0.000 0.982 18 V HN 0.918 nan 8.190 nan 0.000 0.443 19 D N 4.569 125.145 120.400 0.294 0.000 2.371 19 D HA 0.109 4.740 4.640 -0.014 0.000 0.256 19 D C 0.675 176.987 176.300 0.021 0.000 1.193 19 D CA 0.388 54.511 54.000 0.205 0.000 0.881 19 D CB 1.798 42.754 40.800 0.259 0.000 1.143 19 D HN 0.557 nan 8.370 nan 0.000 0.473 20 V N 1.449 121.349 119.914 -0.023 0.000 3.477 20 V HA 0.241 4.353 4.120 -0.014 0.000 0.297 20 V C 0.662 176.664 176.094 -0.155 0.000 1.433 20 V CA -0.511 61.716 62.300 -0.122 0.000 1.052 20 V CB -0.506 31.324 31.823 0.012 0.000 0.895 20 V HN 0.507 nan 8.190 nan 0.000 0.438 21 Q N 1.643 121.375 119.800 -0.113 0.000 2.327 21 Q HA 0.376 4.707 4.340 -0.014 0.000 0.254 21 Q C 0.486 176.408 176.000 -0.129 0.000 0.952 21 Q CA 0.124 55.872 55.803 -0.091 0.000 0.884 21 Q CB 1.246 29.950 28.738 -0.057 0.000 1.224 21 Q HN 0.627 nan 8.270 nan 0.000 0.422 22 S N 2.384 118.029 115.700 -0.092 0.000 2.560 22 S HA -0.039 4.422 4.470 -0.014 0.000 0.284 22 S C 0.299 174.860 174.600 -0.065 0.000 1.327 22 S CA -0.311 57.840 58.200 -0.082 0.000 1.055 22 S CB 0.437 63.613 63.200 -0.040 0.000 0.868 22 S HN 0.721 nan 8.310 nan 0.000 0.506 23 D N 2.751 123.117 120.400 -0.056 0.000 2.348 23 D HA -0.016 4.615 4.640 -0.014 0.000 0.216 23 D C 1.472 177.761 176.300 -0.019 0.000 0.970 23 D CA 0.924 54.905 54.000 -0.033 0.000 0.889 23 D CB -0.141 40.648 40.800 -0.019 0.000 0.912 23 D HN 0.779 nan 8.370 nan 0.000 0.524 24 I N -2.709 117.851 120.570 -0.017 0.000 3.883 24 I HA 0.106 4.268 4.170 -0.014 0.000 0.326 24 I C 0.094 176.203 176.117 -0.014 0.000 1.283 24 I CA -0.077 61.217 61.300 -0.011 0.000 1.161 24 I CB 0.320 38.317 38.000 -0.005 0.000 1.012 24 I HN -0.301 nan 8.210 nan 0.000 0.421 25 I N 3.182 123.740 120.570 -0.019 0.000 2.301 25 I HA 0.249 4.411 4.170 -0.014 0.000 0.292 25 I C -0.475 175.629 176.117 -0.021 0.000 1.046 25 I CA 0.060 61.348 61.300 -0.020 0.000 1.282 25 I CB 0.536 38.522 38.000 -0.023 0.000 1.409 25 I HN 0.089 nan 8.210 nan 0.000 0.484 26 D N 5.756 126.145 120.400 -0.018 0.000 2.347 26 D HA 0.254 4.886 4.640 -0.014 0.000 0.235 26 D C -0.097 176.191 176.300 -0.019 0.000 1.149 26 D CA -0.028 53.961 54.000 -0.018 0.000 0.850 26 D CB 0.841 41.633 40.800 -0.014 0.000 1.061 26 D HN 0.564 nan 8.370 nan 0.000 0.487 27 T N 1.438 115.978 114.554 -0.023 0.000 3.226 27 T HA 0.443 4.785 4.350 -0.014 0.000 0.378 27 T C -2.606 172.078 174.700 -0.026 0.000 1.380 27 T CA -1.940 60.146 62.100 -0.024 0.000 1.396 27 T CB 1.001 69.853 68.868 -0.027 0.000 1.044 27 T HN 0.068 nan 8.240 nan 0.000 0.586 28 P HA 0.189 nan 4.420 nan 0.000 0.257 28 P C 1.297 178.582 177.300 -0.025 0.000 1.153 28 P CA 1.563 64.650 63.100 -0.021 0.000 0.762 28 P CB -0.130 31.561 31.700 -0.016 0.000 0.743 29 G N 2.495 111.278 108.800 -0.029 0.000 2.162 29 G HA2 -0.271 3.681 3.960 -0.014 0.000 0.260 29 G HA3 -0.271 3.681 3.960 -0.014 0.000 0.260 29 G C 0.120 174.995 174.900 -0.043 0.000 0.976 29 G CA -0.148 44.932 45.100 -0.032 0.000 0.655 29 G HN 0.627 nan 8.290 nan 0.000 0.533 30 R N -1.294 119.177 120.500 -0.048 0.000 2.764 30 R HA 0.830 5.161 4.340 -0.014 0.000 0.270 30 R C -0.815 175.444 176.300 -0.068 0.000 1.014 30 R CA -1.153 54.910 56.100 -0.061 0.000 0.904 30 R CB 1.448 31.718 30.300 -0.050 0.000 1.236 30 R HN 0.101 nan 8.270 nan 0.000 0.466 31 R N 1.059 121.506 120.500 -0.089 0.000 2.626 31 R HA 0.328 4.660 4.340 -0.014 0.000 0.274 31 R C -1.201 175.045 176.300 -0.089 0.000 1.031 31 R CA -1.166 54.885 56.100 -0.083 0.000 0.898 31 R CB 1.965 32.211 30.300 -0.090 0.000 1.222 31 R HN 0.507 nan 8.270 nan 0.000 0.455 32 M N 3.073 122.638 119.600 -0.057 0.000 2.162 32 M HA 0.342 4.814 4.480 -0.014 0.000 0.356 32 M C -0.547 175.735 176.300 -0.030 0.000 1.303 32 M CA -0.422 54.853 55.300 -0.041 0.000 1.116 32 M CB 0.811 33.402 32.600 -0.014 0.000 1.632 32 M HN 0.447 nan 8.290 nan 0.000 0.469 33 V N 3.599 123.488 119.914 -0.041 0.000 3.160 33 V HA 0.749 4.861 4.120 -0.014 0.000 0.310 33 V C -1.045 175.081 176.094 0.053 0.000 1.181 33 V CA -0.935 61.373 62.300 0.014 0.000 1.047 33 V CB 2.271 34.029 31.823 -0.108 0.000 1.068 33 V HN 0.806 nan 8.190 nan 0.000 0.441 34 I N 2.038 122.680 120.570 0.119 0.000 2.447 34 I HA 0.522 4.684 4.170 -0.014 0.000 0.287 34 I C -2.670 173.536 176.117 0.148 0.000 1.023 34 I CA -2.077 59.286 61.300 0.105 0.000 1.083 34 I CB 2.610 40.656 38.000 0.076 0.000 1.245 34 I HN 0.494 nan 8.210 nan 0.000 0.434 35 P HA 0.275 nan 4.420 nan 0.000 0.272 35 P C -1.048 176.214 177.300 -0.062 0.000 1.230 35 P CA -0.190 62.995 63.100 0.140 0.000 0.788 35 P CB 0.652 32.442 31.700 0.149 0.000 0.949 36 L N 1.209 122.413 121.223 -0.032 0.000 2.341 36 L HA 0.733 5.064 4.340 -0.014 0.000 0.278 36 L C 0.098 177.006 176.870 0.062 0.000 1.005 36 L CA -0.859 53.976 54.840 -0.008 0.000 0.818 36 L CB 1.805 43.852 42.059 -0.019 0.000 1.259 36 L HN 0.342 nan 8.230 nan 0.000 0.418 37 A N 1.823 124.690 122.820 0.079 0.000 2.340 37 A HA 0.582 4.894 4.320 -0.014 0.000 0.331 37 A C -0.146 177.606 177.584 0.280 0.000 1.140 37 A CA -0.481 51.681 52.037 0.209 0.000 0.801 37 A CB 1.702 20.721 19.000 0.031 0.000 1.234 37 A HN 0.597 nan 8.150 nan 0.000 0.469 38 S N 0.915 116.697 115.700 0.136 0.000 2.525 38 S HA 0.296 4.758 4.470 -0.014 0.000 0.285 38 S C 1.280 175.743 174.600 -0.229 0.000 1.283 38 S CA 0.135 58.111 58.200 -0.374 0.000 1.072 38 S CB 0.419 63.411 63.200 -0.347 0.000 0.867 38 S HN 1.448 nan 8.310 nan 0.000 0.492 39 A N 5.681 128.317 122.820 -0.308 0.000 2.072 39 A HA 0.069 4.381 4.320 -0.014 0.000 0.216 39 A C 2.116 179.611 177.584 -0.148 0.000 1.156 39 A CA 0.767 52.700 52.037 -0.173 0.000 0.701 39 A CB -0.345 18.564 19.000 -0.152 0.000 0.816 39 A HN 0.942 nan 8.150 nan 0.000 0.458 40 R N -0.319 120.068 120.500 -0.189 0.000 2.122 40 R HA -0.166 4.166 4.340 -0.014 0.000 0.236 40 R C 2.040 178.288 176.300 -0.087 0.000 1.129 40 R CA 1.996 58.017 56.100 -0.132 0.000 0.925 40 R CB -0.405 29.807 30.300 -0.146 0.000 0.850 40 R HN 0.453 nan 8.270 nan 0.000 0.431 41 L N 1.416 122.592 121.223 -0.080 0.000 2.275 41 L HA -0.010 4.321 4.340 -0.014 0.000 0.215 41 L C 0.176 177.018 176.870 -0.046 0.000 1.119 41 L CA 1.031 55.839 54.840 -0.053 0.000 0.790 41 L CB -0.664 41.371 42.059 -0.041 0.000 0.919 41 L HN 0.113 nan 8.230 nan 0.000 0.443 42 L N -0.045 121.145 121.223 -0.055 0.000 2.476 42 L HA 0.076 4.407 4.340 -0.014 0.000 0.264 42 L C 0.972 177.812 176.870 -0.051 0.000 1.224 42 L CA 0.658 55.466 54.840 -0.054 0.000 0.821 42 L CB 0.137 42.157 42.059 -0.065 0.000 1.101 42 L HN 0.026 nan 8.230 nan 0.000 0.488 43 S N -0.745 114.923 115.700 -0.053 0.000 2.584 43 S HA 0.132 4.593 4.470 -0.014 0.000 0.273 43 S C 0.611 175.187 174.600 -0.040 0.000 1.311 43 S CA -0.197 57.977 58.200 -0.043 0.000 1.034 43 S CB 0.425 63.600 63.200 -0.041 0.000 0.939 43 S HN 0.694 nan 8.310 nan 0.000 0.513 44 D N 2.473 122.857 120.400 -0.026 0.000 2.348 44 D HA 0.060 4.692 4.640 -0.014 0.000 0.211 44 D C 1.098 177.394 176.300 -0.008 0.000 0.998 44 D CA 0.442 54.433 54.000 -0.016 0.000 0.873 44 D CB 0.084 40.878 40.800 -0.010 0.000 0.925 44 D HN 0.489 nan 8.370 nan 0.000 0.524 45 K N 0.471 120.865 120.400 -0.010 0.000 2.486 45 K HA 0.084 4.396 4.320 -0.014 0.000 0.194 45 K C 0.004 176.607 176.600 0.006 0.000 1.033 45 K CA 0.032 56.318 56.287 -0.001 0.000 1.004 45 K CB 0.514 33.012 32.500 -0.003 0.000 0.798 45 K HN 0.111 nan 8.250 nan 0.000 0.495 46 V N 2.445 122.355 119.914 -0.007 0.000 2.521 46 V HA -0.058 4.053 4.120 -0.014 0.000 0.286 46 V C 0.660 176.797 176.094 0.073 0.000 1.034 46 V CA -0.226 62.076 62.300 0.003 0.000 1.045 46 V CB 1.207 32.974 31.823 -0.094 0.000 0.974 46 V HN 0.218 nan 8.190 nan 0.000 0.480 47 S N 5.105 120.888 115.700 0.138 0.000 2.596 47 S HA 0.020 4.482 4.470 -0.014 0.000 0.298 47 S C 1.264 175.961 174.600 0.162 0.000 1.255 47 S CA 0.055 58.336 58.200 0.135 0.000 1.083 47 S CB 0.016 63.287 63.200 0.119 0.000 0.837 47 S HN 0.702 nan 8.310 nan 0.000 0.499 48 R N 2.918 123.469 120.500 0.085 0.000 2.240 48 R HA 0.027 4.359 4.340 -0.014 0.000 0.203 48 R C 1.702 178.021 176.300 0.032 0.000 1.011 48 R CA 0.909 57.050 56.100 0.069 0.000 1.007 48 R CB 0.002 30.326 30.300 0.042 0.000 0.911 48 R HN 0.621 nan 8.270 nan 0.000 0.468 49 E N 0.562 120.768 120.200 0.010 0.000 2.072 49 E HA -0.152 4.190 4.350 -0.014 0.000 0.191 49 E C 1.485 178.035 176.600 -0.083 0.000 0.985 49 E CA 0.829 57.214 56.400 -0.026 0.000 0.801 49 E CB 0.021 29.708 29.700 -0.022 0.000 0.750 49 E HN 0.071 nan 8.360 nan 0.000 0.452 50 L N -1.047 120.093 121.223 -0.139 0.000 2.307 50 L HA 0.085 4.417 4.340 -0.014 0.000 0.211 50 L C -0.191 176.351 176.870 -0.546 0.000 1.099 50 L CA 1.103 55.714 54.840 -0.381 0.000 0.816 50 L CB 0.230 41.980 42.059 -0.514 0.000 0.952 50 L HN 0.048 nan 8.230 nan 0.000 0.455 51 Y N 0.207 120.485 120.300 -0.037 0.000 2.748 51 Y HA 0.464 5.005 4.550 -0.015 0.000 0.359 51 Y C -2.268 173.612 175.900 -0.032 0.000 1.030 51 Y CA -3.178 54.900 58.100 -0.036 0.000 1.169 51 Y CB -0.013 38.427 38.460 -0.034 0.000 1.127 51 Y HN 0.035 nan 8.280 nan 0.000 0.644 52 P HA -0.017 nan 4.420 nan 0.000 0.267 52 P C -0.397 176.916 177.300 0.021 0.000 1.200 52 P CA 0.114 63.229 63.100 0.024 0.000 0.772 52 P CB 0.983 32.676 31.700 -0.011 0.000 0.855 53 V N 3.982 123.886 119.914 -0.016 0.000 2.394 53 V HA 0.353 4.465 4.120 -0.014 0.000 0.282 53 V C 0.524 176.516 176.094 -0.170 0.000 1.031 53 V CA -0.370 61.886 62.300 -0.073 0.000 0.881 53 V CB 1.320 33.095 31.823 -0.080 0.000 0.982 53 V HN 0.380 nan 8.190 nan 0.000 0.451 54 V N 2.118 121.929 119.914 -0.171 0.000 3.019 54 V HA 0.703 4.814 4.120 -0.014 0.000 0.317 54 V C -0.878 175.053 176.094 -0.271 0.000 1.094 54 V CA -0.882 61.309 62.300 -0.181 0.000 1.000 54 V CB 2.013 33.814 31.823 -0.036 0.000 1.060 54 V HN 0.879 nan 8.190 nan 0.000 0.443 55 H N 2.287 121.474 119.070 0.196 0.000 2.587 55 H HA 0.812 5.360 4.556 -0.013 0.000 0.325 55 H C -0.683 174.777 175.328 0.220 0.000 1.012 55 H CA -0.297 55.887 56.048 0.226 0.000 1.213 55 H CB 1.457 31.304 29.762 0.141 0.000 1.431 55 H HN 0.694 nan 8.280 nan 0.000 0.492 56 I N 1.217 122.030 120.570 0.405 0.000 2.619 56 I HA 0.368 4.529 4.170 -0.014 0.000 0.292 56 I C 0.528 176.843 176.117 0.330 0.000 1.100 56 I CA -0.926 60.506 61.300 0.220 0.000 1.043 56 I CB 2.331 40.276 38.000 -0.092 0.000 1.239 56 I HN 0.897 nan 8.210 nan 0.000 0.420 57 G N 3.512 112.420 108.800 0.181 0.000 2.356 57 G HA2 -0.262 3.689 3.960 -0.014 0.000 0.296 57 G HA3 -0.262 3.689 3.960 -0.014 0.000 0.296 57 G C 0.222 175.236 174.900 0.191 0.000 1.022 57 G CA 0.554 45.758 45.100 0.174 0.000 0.961 57 G HN 0.899 nan 8.290 nan 0.000 0.510 58 D N -1.367 119.129 120.400 0.159 0.000 2.983 58 D HA -0.151 4.481 4.640 -0.014 0.000 0.225 58 D C 0.531 176.907 176.300 0.127 0.000 1.174 58 D CA 2.101 56.171 54.000 0.118 0.000 0.831 58 D CB -0.837 40.005 40.800 0.071 0.000 1.104 58 D HN 0.893 nan 8.370 nan 0.000 0.421 59 E N -0.993 119.329 120.200 0.204 0.000 2.416 59 E HA 0.549 4.891 4.350 -0.014 0.000 0.273 59 E C -0.796 175.851 176.600 0.079 0.000 0.935 59 E CA -0.704 55.740 56.400 0.073 0.000 0.784 59 E CB 1.675 31.331 29.700 -0.075 0.000 1.301 59 E HN -0.151 nan 8.360 nan 0.000 0.454 60 S N 0.740 116.348 115.700 -0.154 0.000 2.541 60 S HA 0.498 4.960 4.470 -0.014 0.000 0.283 60 S C -1.351 172.944 174.600 -0.509 0.000 1.196 60 S CA -0.615 57.483 58.200 -0.171 0.000 1.062 60 S CB 0.399 63.553 63.200 -0.077 0.000 1.009 60 S HN 0.274 nan 8.310 nan 0.000 0.502 61 W N 1.386 122.623 121.300 -0.105 0.000 2.936 61 W HA 0.540 5.190 4.660 -0.016 0.000 0.338 61 W C -0.085 176.380 176.519 -0.090 0.000 1.121 61 W CA -0.894 56.409 57.345 -0.070 0.000 1.209 61 W CB 0.903 30.332 29.460 -0.050 0.000 1.420 61 W HN 0.214 nan 8.180 nan 0.000 0.516 62 R N 2.623 123.209 120.500 0.143 0.000 2.346 62 R HA 0.414 4.745 4.340 -0.014 0.000 0.311 62 R C -0.427 175.921 176.300 0.079 0.000 0.983 62 R CA -1.103 55.039 56.100 0.071 0.000 0.880 62 R CB 1.769 32.072 30.300 0.006 0.000 1.100 62 R HN 0.664 nan 8.270 nan 0.000 0.453 63 M N 4.260 123.912 119.600 0.087 0.000 2.220 63 M HA 0.140 4.611 4.480 -0.014 0.000 0.343 63 M C -0.159 176.218 176.300 0.128 0.000 1.470 63 M CA 0.076 55.418 55.300 0.070 0.000 1.161 63 M CB 0.471 33.102 32.600 0.051 0.000 1.737 63 M HN 0.250 nan 8.290 nan 0.000 0.464 64 M N 5.046 124.670 119.600 0.041 0.000 3.596 64 M HA 0.097 4.569 4.480 -0.014 0.000 0.219 64 M C 1.102 177.472 176.300 0.116 0.000 1.471 64 M CA 0.236 55.593 55.300 0.095 0.000 1.644 64 M CB -1.478 31.025 32.600 -0.161 0.000 1.083 64 M HN 0.683 nan 8.290 nan 0.000 0.579 65 T N 0.427 115.039 114.554 0.097 0.000 2.685 65 T HA -0.166 4.176 4.350 -0.014 0.000 0.268 65 T C 1.688 176.345 174.700 -0.073 0.000 1.034 65 T CA 2.470 64.530 62.100 -0.067 0.000 1.149 65 T CB -0.293 68.415 68.868 -0.266 0.000 0.860 65 T HN 0.704 nan 8.240 nan 0.000 0.449 66 T N -0.583 113.970 114.554 -0.003 0.000 3.215 66 T HA 0.060 4.402 4.350 -0.014 0.000 0.254 66 T C 0.893 175.621 174.700 0.046 0.000 1.149 66 T CA 0.390 62.485 62.100 -0.009 0.000 1.042 66 T CB -0.038 68.859 68.868 0.047 0.000 0.966 66 T HN 0.307 nan 8.240 nan 0.000 0.534 67 D N 0.521 120.967 120.400 0.077 0.000 2.440 67 D HA 0.212 4.844 4.640 -0.014 0.000 0.216 67 D C 0.407 176.760 176.300 0.088 0.000 1.150 67 D CA -0.216 53.849 54.000 0.108 0.000 0.832 67 D CB 0.286 41.193 40.800 0.178 0.000 0.992 67 D HN 0.455 nan 8.370 nan 0.000 0.502 68 M N 1.617 121.247 119.600 0.050 0.000 2.245 68 M HA 0.160 4.631 4.480 -0.014 0.000 0.335 68 M C -0.498 175.831 176.300 0.048 0.000 1.155 68 M CA 0.704 56.033 55.300 0.048 0.000 1.055 68 M CB 0.351 32.974 32.600 0.038 0.000 1.670 68 M HN 0.038 nan 8.290 nan 0.000 0.447 69 A N 2.904 125.744 122.820 0.033 0.000 2.586 69 A HA 0.578 4.890 4.320 -0.014 0.000 0.291 69 A C -0.880 176.688 177.584 -0.027 0.000 1.062 69 A CA -0.423 51.623 52.037 0.014 0.000 0.666 69 A CB 0.880 19.893 19.000 0.023 0.000 1.281 69 A HN 0.865 nan 8.150 nan 0.000 0.421 70 S N -0.088 115.592 115.700 -0.034 0.000 2.586 70 S HA 0.729 5.190 4.470 -0.014 0.000 0.274 70 S C 0.022 174.565 174.600 -0.094 0.000 1.281 70 S CA 0.092 58.253 58.200 -0.065 0.000 1.035 70 S CB 0.943 64.116 63.200 -0.044 0.000 0.962 70 S HN 2.130 nan 8.310 nan 0.000 0.512 71 V N -1.198 118.625 119.914 -0.151 0.000 2.789 71 V HA 0.772 4.884 4.120 -0.014 0.000 0.311 71 V C -2.892 173.123 176.094 -0.131 0.000 1.073 71 V CA -2.752 59.449 62.300 -0.165 0.000 0.921 71 V CB 1.578 33.199 31.823 -0.337 0.000 1.009 71 V HN 0.836 nan 8.190 nan 0.000 0.426 72 P HA 0.161 nan 4.420 nan 0.000 0.275 72 P C 1.172 178.432 177.300 -0.067 0.000 1.228 72 P CA 0.185 63.248 63.100 -0.061 0.000 0.786 72 P CB 1.766 33.446 31.700 -0.034 0.000 0.927 73 V N 0.606 120.482 119.914 -0.063 0.000 2.688 73 V HA -0.218 3.894 4.120 -0.014 0.000 0.256 73 V C 2.093 178.165 176.094 -0.037 0.000 1.084 73 V CA 2.237 64.498 62.300 -0.065 0.000 1.103 73 V CB -2.179 29.609 31.823 -0.059 0.000 0.688 73 V HN 0.640 nan 8.190 nan 0.000 0.480 74 S N 1.416 117.103 115.700 -0.020 0.000 2.474 74 S HA -0.076 4.386 4.470 -0.014 0.000 0.235 74 S C 1.740 176.352 174.600 0.021 0.000 0.997 74 S CA 1.229 59.428 58.200 -0.000 0.000 0.949 74 S CB -0.310 62.891 63.200 0.001 0.000 0.766 74 S HN 1.225 nan 8.310 nan 0.000 0.517 75 V N -1.566 118.364 119.914 0.027 0.000 3.660 75 V HA 0.478 4.589 4.120 -0.014 0.000 0.276 75 V C 0.568 176.736 176.094 0.123 0.000 1.317 75 V CA -0.504 61.847 62.300 0.084 0.000 1.097 75 V CB -0.786 31.105 31.823 0.113 0.000 0.863 75 V HN 0.435 nan 8.190 nan 0.000 0.438 76 I N 2.800 123.409 120.570 0.066 0.000 2.505 76 I HA 0.430 4.591 4.170 -0.014 0.000 0.287 76 I C 1.363 177.518 176.117 0.062 0.000 1.104 76 I CA 0.669 62.025 61.300 0.093 0.000 1.387 76 I CB 0.377 38.324 38.000 -0.089 0.000 1.404 76 I HN 0.321 nan 8.210 nan 0.000 0.528 77 G N 5.265 114.121 108.800 0.094 0.000 2.829 77 G HA2 0.256 4.208 3.960 -0.014 0.000 0.173 77 G HA3 0.256 4.208 3.960 -0.014 0.000 0.173 77 G C -0.342 174.614 174.900 0.094 0.000 1.476 77 G CA -0.374 44.774 45.100 0.079 0.000 1.072 77 G HN 0.522 nan 8.290 nan 0.000 0.577 78 E N 0.372 120.607 120.200 0.058 0.000 2.392 78 E HA 0.255 4.597 4.350 -0.014 0.000 0.264 78 E C 0.055 176.661 176.600 0.009 0.000 1.024 78 E CA 0.062 56.485 56.400 0.039 0.000 0.903 78 E CB 1.104 30.804 29.700 -0.001 0.000 0.963 78 E HN 0.456 nan 8.360 nan 0.000 0.432 79 E N 2.065 122.248 120.200 -0.029 0.000 2.229 79 E HA 0.131 4.473 4.350 -0.014 0.000 0.283 79 E C 0.248 176.702 176.600 -0.244 0.000 1.030 79 E CA -0.297 55.927 56.400 -0.293 0.000 0.836 79 E CB 0.664 30.190 29.700 -0.290 0.000 1.068 79 E HN 0.441 nan 8.360 nan 0.000 0.401 80 V N 1.240 120.969 119.914 -0.308 0.000 3.635 80 V HA 0.641 4.752 4.120 -0.014 0.000 0.266 80 V C 0.315 176.289 176.094 -0.200 0.000 1.316 80 V CA 0.528 62.699 62.300 -0.214 0.000 1.060 80 V CB 0.072 31.774 31.823 -0.203 0.000 0.820 80 V HN 0.585 nan 8.190 nan 0.000 0.447 81 A N -0.101 122.568 122.820 -0.253 0.000 2.564 81 A HA 0.724 5.036 4.320 -0.014 0.000 0.291 81 A C -2.226 175.259 177.584 -0.165 0.000 1.102 81 A CA -0.005 51.930 52.037 -0.171 0.000 0.660 81 A CB 1.505 20.422 19.000 -0.138 0.000 1.283 81 A HN 0.207 nan 8.150 nan 0.000 0.430 82 D N 0.300 120.666 120.400 -0.057 0.000 2.696 82 D HA 0.508 5.140 4.640 -0.014 0.000 0.251 82 D C -0.584 175.790 176.300 0.123 0.000 1.188 82 D CA -0.228 53.776 54.000 0.006 0.000 0.876 82 D CB 1.336 42.145 40.800 0.015 0.000 1.334 82 D HN 0.340 nan 8.370 nan 0.000 0.540 83 L N 2.904 124.176 121.223 0.082 0.000 2.791 83 L HA 0.079 4.411 4.340 -0.014 0.000 0.239 83 L C 1.957 178.711 176.870 -0.194 0.000 1.203 83 L CA -0.050 54.761 54.840 -0.048 0.000 1.002 83 L CB 0.070 42.081 42.059 -0.080 0.000 1.295 83 L HN 0.355 nan 8.230 nan 0.000 0.504 84 S N -0.907 114.783 115.700 -0.017 0.000 2.442 84 S HA -0.217 4.244 4.470 -0.014 0.000 0.236 84 S C 1.896 176.364 174.600 -0.221 0.000 1.007 84 S CA 1.102 59.179 58.200 -0.205 0.000 0.965 84 S CB -0.501 62.722 63.200 0.038 0.000 0.773 84 S HN 0.651 nan 8.310 nan 0.000 0.504 85 H N 0.581 119.557 119.070 -0.158 0.000 2.547 85 H HA 0.255 4.803 4.556 -0.014 0.000 0.272 85 H C 0.950 176.199 175.328 -0.131 0.000 0.989 85 H CA 0.397 56.375 56.048 -0.117 0.000 1.214 85 H CB -0.304 29.421 29.762 -0.061 0.000 1.389 85 H HN 0.292 nan 8.280 nan 0.000 0.577 86 R N 1.167 121.333 120.500 -0.557 0.000 2.546 86 R HA 0.075 4.407 4.340 -0.014 0.000 0.320 86 R C 1.574 177.651 176.300 -0.373 0.000 1.021 86 R CA 0.187 56.038 56.100 -0.415 0.000 1.088 86 R CB 0.228 30.261 30.300 -0.445 0.000 1.278 86 R HN 0.560 nan 8.270 nan 0.000 0.557 87 E N 1.546 121.448 120.200 -0.496 0.000 2.114 87 E HA -0.263 4.079 4.350 -0.014 0.000 0.199 87 E C 1.587 178.043 176.600 -0.241 0.000 1.008 87 E CA 1.598 57.641 56.400 -0.596 0.000 0.810 87 E CB -0.026 29.311 29.700 -0.605 0.000 0.739 87 E HN 0.309 nan 8.360 nan 0.000 0.456 88 N N -0.031 118.575 118.700 -0.157 0.000 2.069 88 N HA -0.188 4.544 4.740 -0.014 0.000 0.191 88 N C 1.309 176.788 175.510 -0.052 0.000 1.031 88 N CA 1.726 54.733 53.050 -0.071 0.000 0.852 88 N CB -0.126 38.330 38.487 -0.052 0.000 1.018 88 N HN 0.220 nan 8.380 nan 0.000 0.423 89 D N 0.754 121.111 120.400 -0.073 0.000 2.144 89 D HA -0.043 4.589 4.640 -0.014 0.000 0.200 89 D C 2.076 178.353 176.300 -0.039 0.000 0.978 89 D CA 0.497 54.467 54.000 -0.051 0.000 0.833 89 D CB -0.124 40.642 40.800 -0.058 0.000 0.961 89 D HN 0.423 nan 8.370 nan 0.000 0.470 90 I N 0.753 121.295 120.570 -0.047 0.000 2.202 90 I HA -0.227 3.934 4.170 -0.014 0.000 0.242 90 I C 2.457 178.611 176.117 0.063 0.000 1.091 90 I CA 0.904 62.214 61.300 0.017 0.000 1.368 90 I CB -0.152 37.889 38.000 0.068 0.000 1.058 90 I HN -0.071 nan 8.210 nan 0.000 0.410 91 K N 1.231 121.674 120.400 0.071 0.000 2.032 91 K HA -0.251 4.060 4.320 -0.014 0.000 0.209 91 K C 2.099 178.743 176.600 0.073 0.000 1.048 91 K CA 1.716 58.065 56.287 0.103 0.000 0.927 91 K CB -0.212 32.345 32.500 0.095 0.000 0.712 91 K HN 0.267 nan 8.250 nan 0.000 0.441 92 N N 0.182 118.903 118.700 0.036 0.000 2.120 92 N HA -0.170 4.562 4.740 -0.014 0.000 0.188 92 N C 1.664 177.170 175.510 -0.006 0.000 1.024 92 N CA 1.343 54.407 53.050 0.023 0.000 0.852 92 N CB -0.062 38.428 38.487 0.005 0.000 1.003 92 N HN 0.309 nan 8.380 nan 0.000 0.424 93 A N 1.439 124.239 122.820 -0.034 0.000 1.877 93 A HA -0.069 4.243 4.320 -0.014 0.000 0.216 93 A C 2.328 179.836 177.584 -0.127 0.000 1.186 93 A CA 0.906 52.882 52.037 -0.101 0.000 0.620 93 A CB -0.600 18.332 19.000 -0.113 0.000 0.822 93 A HN 0.332 nan 8.150 nan 0.000 0.443 94 I N 0.036 120.575 120.570 -0.051 0.000 2.179 94 I HA -0.262 3.900 4.170 -0.014 0.000 0.242 94 I C 2.118 178.234 176.117 -0.001 0.000 1.088 94 I CA 1.273 62.552 61.300 -0.034 0.000 1.357 94 I CB -0.534 37.532 38.000 0.111 0.000 1.051 94 I HN 0.293 nan 8.210 nan 0.000 0.409 95 N N 0.876 119.637 118.700 0.101 0.000 2.166 95 N HA -0.179 4.552 4.740 -0.014 0.000 0.186 95 N C 1.816 177.355 175.510 0.047 0.000 1.019 95 N CA 1.165 54.331 53.050 0.192 0.000 0.856 95 N CB -0.482 38.157 38.487 0.255 0.000 0.993 95 N HN 0.215 nan 8.380 nan 0.000 0.426 96 L N 1.103 122.307 121.223 -0.032 0.000 2.046 96 L HA -0.020 4.312 4.340 -0.014 0.000 0.208 96 L C 2.269 179.017 176.870 -0.203 0.000 1.077 96 L CA 1.398 56.190 54.840 -0.079 0.000 0.747 96 L CB -0.630 41.372 42.059 -0.095 0.000 0.896 96 L HN 0.157 nan 8.230 nan 0.000 0.432 97 M N -1.967 117.416 119.600 -0.362 0.000 2.149 97 M HA -0.247 4.225 4.480 -0.014 0.000 0.261 97 M C 1.721 177.620 176.300 -0.668 0.000 1.064 97 M CA 1.998 56.964 55.300 -0.557 0.000 1.102 97 M CB -0.119 32.014 32.600 -0.777 0.000 1.369 97 M HN 0.253 nan 8.290 nan 0.000 0.408 98 F N -1.708 117.908 119.950 -0.557 0.000 2.274 98 F HA 0.064 4.581 4.527 -0.015 0.000 0.288 98 F C 1.292 176.528 175.800 -0.940 0.000 1.069 98 F CA 1.015 58.401 58.000 -1.023 0.000 1.343 98 F CB -0.684 37.225 39.000 -1.819 0.000 1.089 98 F HN 0.205 nan 8.300 nan 0.000 0.517 99 W N 0.112 121.522 121.300 0.184 0.000 3.220 99 W HA 0.491 5.144 4.660 -0.012 0.000 0.328 99 W C 1.482 178.031 176.519 0.050 0.000 1.205 99 W CA 0.226 57.632 57.345 0.101 0.000 1.773 99 W CB -0.527 28.987 29.460 0.090 0.000 1.086 99 W HN 0.236 nan 8.180 nan 0.000 0.622 100 G N 2.469 111.333 108.800 0.107 0.000 2.566 100 G HA2 -0.399 3.552 3.960 -0.014 0.000 0.280 100 G HA3 -0.399 3.552 3.960 -0.014 0.000 0.280 100 G C 0.343 175.292 174.900 0.082 0.000 1.225 100 G CA 0.097 45.234 45.100 0.062 0.000 0.966 100 G HN 0.325 nan 8.290 nan 0.000 0.560 101 I N 0.000 120.609 120.570 0.065 0.000 2.984 101 I HA 0.000 4.162 4.170 -0.014 0.000 0.288 101 I CA 0.000 61.334 61.300 0.056 0.000 1.566 101 I CB 0.000 38.026 38.000 0.043 0.000 1.214 101 I HN 0.000 nan 8.210 nan 0.000 0.494