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 1h4z_1_A DATA FIRST_RESID 2 DATA SEQUENCE AFQLEMVTRE TVVIRLFGEL DHHAVEQIRA KISTAIFQGA VTTIIWNFER DATA SEQUENCE LSFMDSSGVG LVLGRMRELE AVAGRTILLN PSPTMRKVFQ FXXXGPWMMD DATA SEQUENCE ATEEEAIDRV RGI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.760 177.584 0.293 0.000 1.274 2 A CA 0.000 52.162 52.037 0.208 0.000 0.836 2 A CB 0.000 19.067 19.000 0.111 0.000 0.831 3 F N -1.686 118.306 119.950 0.070 0.000 2.741 3 F HA 0.832 5.359 4.527 0.000 0.000 0.311 3 F C -1.127 174.671 175.800 -0.002 0.000 1.149 3 F CA -0.614 57.412 58.000 0.044 0.000 0.930 3 F CB 1.091 40.113 39.000 0.036 0.000 1.312 3 F HN 0.696 nan 8.300 nan 0.000 0.450 4 Q N 1.849 121.754 119.800 0.174 0.000 2.416 4 Q HA 0.744 5.084 4.340 0.001 0.000 0.281 4 Q C -1.836 174.246 176.000 0.136 0.000 1.067 4 Q CA -1.025 54.801 55.803 0.037 0.000 0.809 4 Q CB 3.558 32.270 28.738 -0.043 0.000 1.418 4 Q HN 0.735 nan 8.270 nan 0.000 0.411 5 L N 1.468 122.739 121.223 0.080 0.000 2.386 5 L HA 0.621 4.961 4.340 0.001 0.000 0.271 5 L C -0.819 176.042 176.870 -0.015 0.000 0.993 5 L CA -0.516 54.342 54.840 0.029 0.000 0.819 5 L CB 2.092 44.182 42.059 0.053 0.000 1.294 5 L HN 0.716 nan 8.230 nan 0.000 0.414 6 E N 4.103 124.276 120.200 -0.045 0.000 2.466 6 E HA 0.194 4.545 4.350 0.001 0.000 0.308 6 E C -1.113 175.457 176.600 -0.050 0.000 0.933 6 E CA -0.899 55.477 56.400 -0.041 0.000 0.800 6 E CB 1.389 31.067 29.700 -0.037 0.000 1.434 6 E HN 0.465 nan 8.360 nan 0.000 0.389 7 M N 3.963 123.536 119.600 -0.046 0.000 2.366 7 M HA -0.072 4.408 4.480 0.001 0.000 0.414 7 M C 0.447 176.721 176.300 -0.044 0.000 1.578 7 M CA 0.780 56.052 55.300 -0.047 0.000 0.892 7 M CB 0.757 33.335 32.600 -0.037 0.000 2.082 7 M HN 0.566 nan 8.290 nan 0.000 0.498 8 V N 1.017 120.903 119.914 -0.047 0.000 3.432 8 V HA 0.501 4.621 4.120 0.001 0.000 0.298 8 V C 0.296 176.369 176.094 -0.036 0.000 1.464 8 V CA 0.113 62.390 62.300 -0.040 0.000 1.046 8 V CB 0.394 32.192 31.823 -0.041 0.000 0.887 8 V HN 0.812 nan 8.190 nan 0.000 0.441 9 T N 1.269 115.800 114.554 -0.038 0.000 3.401 9 T HA 0.228 4.578 4.350 0.001 0.000 0.405 9 T C -0.643 174.036 174.700 -0.035 0.000 1.688 9 T CA -0.634 61.445 62.100 -0.034 0.000 1.143 9 T CB 1.761 70.608 68.868 -0.035 0.000 1.526 9 T HN 0.671 nan 8.240 nan 0.000 0.472 10 R N 2.865 123.347 120.500 -0.031 0.000 4.326 10 R HA -0.193 4.147 4.340 0.001 0.000 0.141 10 R C 0.411 176.691 176.300 -0.033 0.000 0.356 10 R CA 2.048 58.130 56.100 -0.030 0.000 0.851 10 R CB -0.794 29.489 30.300 -0.028 0.000 1.039 10 R HN 0.920 nan 8.270 nan 0.000 0.246 11 E N 0.544 120.723 120.200 -0.035 0.000 3.496 11 E HA -0.219 4.131 4.350 0.001 0.000 0.300 11 E C -0.847 175.727 176.600 -0.044 0.000 0.877 11 E CA 1.603 57.981 56.400 -0.037 0.000 1.050 11 E CB -0.746 28.935 29.700 -0.032 0.000 1.532 11 E HN 0.764 nan 8.360 nan 0.000 0.447 12 T N 0.400 114.925 114.554 -0.049 0.000 2.797 12 T HA 0.536 4.887 4.350 0.001 0.000 0.279 12 T C -0.643 174.010 174.700 -0.077 0.000 0.991 12 T CA -0.479 61.585 62.100 -0.061 0.000 0.979 12 T CB 2.246 71.082 68.868 -0.054 0.000 0.943 12 T HN 0.034 nan 8.240 nan 0.000 0.444 13 V N 4.374 124.222 119.914 -0.110 0.000 2.604 13 V HA 0.625 4.745 4.120 0.001 0.000 0.305 13 V C -0.780 175.200 176.094 -0.190 0.000 1.043 13 V CA -0.579 61.638 62.300 -0.138 0.000 0.888 13 V CB 1.831 33.562 31.823 -0.154 0.000 0.995 13 V HN 0.724 nan 8.190 nan 0.000 0.429 14 V N 7.938 127.757 119.914 -0.159 0.000 2.394 14 V HA 0.476 4.596 4.120 0.001 0.000 0.282 14 V C 0.073 176.047 176.094 -0.200 0.000 1.031 14 V CA -0.362 61.836 62.300 -0.170 0.000 0.881 14 V CB 1.514 33.281 31.823 -0.093 0.000 0.982 14 V HN 0.683 nan 8.190 nan 0.000 0.451 15 I N 5.753 126.138 120.570 -0.307 0.000 2.307 15 I HA 0.421 4.591 4.170 0.001 0.000 0.287 15 I C 0.431 176.482 176.117 -0.110 0.000 1.054 15 I CA -0.388 60.754 61.300 -0.263 0.000 1.218 15 I CB 0.718 38.367 38.000 -0.584 0.000 1.398 15 I HN 0.487 nan 8.210 nan 0.000 0.475 16 R N 6.155 126.652 120.500 -0.004 0.000 2.298 16 R HA 0.557 4.898 4.340 0.001 0.000 0.310 16 R C -0.836 175.539 176.300 0.124 0.000 1.068 16 R CA -0.336 55.793 56.100 0.048 0.000 0.957 16 R CB 0.947 31.285 30.300 0.065 0.000 1.003 16 R HN 0.534 nan 8.270 nan 0.000 0.454 17 L N 4.159 125.447 121.223 0.108 0.000 2.317 17 L HA 0.569 4.909 4.340 0.001 0.000 0.281 17 L C -0.795 176.231 176.870 0.260 0.000 1.024 17 L CA -0.757 54.189 54.840 0.177 0.000 0.810 17 L CB 1.144 43.249 42.059 0.077 0.000 1.240 17 L HN 0.514 nan 8.230 nan 0.000 0.427 18 F N 2.106 122.128 119.950 0.119 0.000 2.588 18 F HA 0.677 5.204 4.527 0.000 0.000 0.318 18 F C 0.336 176.206 175.800 0.116 0.000 1.155 18 F CA 0.386 58.448 58.000 0.102 0.000 0.967 18 F CB 1.451 40.493 39.000 0.069 0.000 1.236 18 F HN 0.671 nan 8.300 nan 0.000 0.455 19 G N 5.113 113.724 108.800 -0.315 0.000 2.509 19 G HA2 -0.198 3.763 3.960 0.001 0.000 0.256 19 G HA3 -0.198 3.763 3.960 0.001 0.000 0.256 19 G C -0.761 174.203 174.900 0.106 0.000 1.152 19 G CA 0.006 45.042 45.100 -0.107 0.000 0.951 19 G HN 0.792 nan 8.290 nan 0.000 0.559 20 E N 0.082 120.393 120.200 0.185 0.000 2.156 20 E HA 0.549 4.900 4.350 0.001 0.000 0.279 20 E C -0.710 176.074 176.600 0.308 0.000 0.965 20 E CA -0.697 55.877 56.400 0.289 0.000 0.789 20 E CB 2.192 32.002 29.700 0.184 0.000 1.098 20 E HN 0.483 nan 8.360 nan 0.000 0.397 21 L N 4.422 125.841 121.223 0.326 0.000 2.264 21 L HA 0.210 4.550 4.340 0.001 0.000 0.287 21 L C -0.705 176.311 176.870 0.243 0.000 1.039 21 L CA -0.500 54.488 54.840 0.247 0.000 0.829 21 L CB 0.245 42.408 42.059 0.174 0.000 1.211 21 L HN 0.435 nan 8.230 nan 0.000 0.427 22 D N 0.822 121.374 120.400 0.253 0.000 2.358 22 D HA 0.011 4.651 4.640 0.001 0.000 0.244 22 D C 1.081 177.516 176.300 0.223 0.000 1.163 22 D CA 0.142 54.301 54.000 0.265 0.000 0.945 22 D CB 0.426 41.389 40.800 0.272 0.000 1.152 22 D HN 0.658 nan 8.370 nan 0.000 0.451 23 H N -0.726 118.429 119.070 0.142 0.000 2.426 23 H HA -0.265 4.292 4.556 0.001 0.000 0.298 23 H C 1.662 177.066 175.328 0.126 0.000 1.107 23 H CA 2.208 58.318 56.048 0.103 0.000 1.298 23 H CB 0.001 29.821 29.762 0.096 0.000 1.377 23 H HN 0.660 nan 8.280 nan 0.000 0.519 24 H N -0.235 118.982 119.070 0.245 0.000 2.423 24 H HA 0.068 4.625 4.556 0.001 0.000 0.297 24 H C 2.108 177.502 175.328 0.110 0.000 1.075 24 H CA 1.533 57.691 56.048 0.184 0.000 1.342 24 H CB -0.382 29.483 29.762 0.172 0.000 1.395 24 H HN 0.452 nan 8.280 nan 0.000 0.530 25 A N -0.049 122.743 122.820 -0.046 0.000 1.929 25 A HA -0.029 4.292 4.320 0.001 0.000 0.216 25 A C 2.668 180.117 177.584 -0.225 0.000 1.176 25 A CA 1.177 53.154 52.037 -0.100 0.000 0.628 25 A CB -0.867 18.221 19.000 0.148 0.000 0.816 25 A HN 0.315 nan 8.150 nan 0.000 0.444 26 V N 0.294 120.113 119.914 -0.158 0.000 2.324 26 V HA -0.328 3.792 4.120 0.001 0.000 0.250 26 V C 2.450 178.422 176.094 -0.204 0.000 1.060 26 V CA 2.508 64.699 62.300 -0.181 0.000 1.042 26 V CB -0.757 30.955 31.823 -0.184 0.000 0.650 26 V HN 0.657 nan 8.190 nan 0.000 0.450 27 E N -0.803 119.273 120.200 -0.206 0.000 2.051 27 E HA -0.257 4.093 4.350 0.001 0.000 0.192 27 E C 2.394 178.904 176.600 -0.149 0.000 0.991 27 E CA 1.323 57.634 56.400 -0.148 0.000 0.799 27 E CB -0.164 29.503 29.700 -0.055 0.000 0.748 27 E HN 0.617 nan 8.360 nan 0.000 0.449 28 Q N 0.212 119.878 119.800 -0.223 0.000 2.096 28 Q HA -0.190 4.150 4.340 0.001 0.000 0.204 28 Q C 2.297 178.185 176.000 -0.186 0.000 0.982 28 Q CA 1.152 56.868 55.803 -0.145 0.000 0.850 28 Q CB -0.083 28.629 28.738 -0.043 0.000 0.901 28 Q HN 0.371 nan 8.270 nan 0.000 0.422 29 I N -0.013 120.329 120.570 -0.381 0.000 2.179 29 I HA -0.287 3.883 4.170 0.001 0.000 0.242 29 I C 2.621 178.645 176.117 -0.155 0.000 1.088 29 I CA 1.009 62.078 61.300 -0.385 0.000 1.357 29 I CB -0.331 37.370 38.000 -0.499 0.000 1.051 29 I HN 0.154 nan 8.210 nan 0.000 0.409 30 R N 1.011 121.448 120.500 -0.105 0.000 2.159 30 R HA -0.192 4.149 4.340 0.001 0.000 0.237 30 R C 2.255 178.536 176.300 -0.031 0.000 1.131 30 R CA 1.459 57.536 56.100 -0.039 0.000 0.982 30 R CB -0.140 30.133 30.300 -0.044 0.000 0.868 30 R HN 0.403 nan 8.270 nan 0.000 0.453 31 A N 0.967 123.761 122.820 -0.043 0.000 1.854 31 A HA -0.134 4.187 4.320 0.001 0.000 0.214 31 A C 1.962 179.543 177.584 -0.006 0.000 1.192 31 A CA 1.317 53.342 52.037 -0.019 0.000 0.611 31 A CB -0.245 18.749 19.000 -0.009 0.000 0.832 31 A HN 0.252 nan 8.150 nan 0.000 0.442 32 K N -0.607 119.785 120.400 -0.014 0.000 2.057 32 K HA -0.038 4.282 4.320 0.001 0.000 0.206 32 K C 1.811 178.408 176.600 -0.005 0.000 1.050 32 K CA 1.213 57.501 56.287 0.001 0.000 0.935 32 K CB -0.218 32.289 32.500 0.012 0.000 0.715 32 K HN 0.375 nan 8.250 nan 0.000 0.439 33 I N 0.841 121.393 120.570 -0.029 0.000 2.193 33 I HA -0.164 4.007 4.170 0.001 0.000 0.240 33 I C 2.169 178.296 176.117 0.016 0.000 1.084 33 I CA 1.284 62.565 61.300 -0.031 0.000 1.365 33 I CB -1.292 36.666 38.000 -0.071 0.000 1.064 33 I HN -0.009 nan 8.210 nan 0.000 0.410 34 S N 0.572 116.290 115.700 0.029 0.000 2.387 34 S HA -0.181 4.290 4.470 0.001 0.000 0.230 34 S C 2.068 176.723 174.600 0.092 0.000 1.035 34 S CA 1.956 60.189 58.200 0.054 0.000 1.014 34 S CB -0.299 62.918 63.200 0.028 0.000 0.836 34 S HN 0.505 nan 8.310 nan 0.000 0.466 35 T N 2.076 116.678 114.554 0.080 0.000 2.674 35 T HA -0.052 4.299 4.350 0.001 0.000 0.265 35 T C 2.146 176.946 174.700 0.167 0.000 1.039 35 T CA 1.265 63.452 62.100 0.146 0.000 1.150 35 T CB -0.554 68.373 68.868 0.099 0.000 0.864 35 T HN 0.468 nan 8.240 nan 0.000 0.427 36 A N 0.915 123.784 122.820 0.080 0.000 1.948 36 A HA -0.081 4.239 4.320 0.001 0.000 0.220 36 A C 2.276 179.885 177.584 0.040 0.000 1.177 36 A CA 1.411 53.473 52.037 0.041 0.000 0.636 36 A CB -0.823 18.179 19.000 0.003 0.000 0.815 36 A HN 0.542 nan 8.150 nan 0.000 0.449 37 I N -1.952 118.657 120.570 0.065 0.000 2.163 37 I HA -0.192 3.979 4.170 0.001 0.000 0.240 37 I C 2.330 178.500 176.117 0.089 0.000 1.081 37 I CA 1.578 62.916 61.300 0.064 0.000 1.353 37 I CB -0.345 37.700 38.000 0.074 0.000 1.054 37 I HN 0.489 nan 8.210 nan 0.000 0.407 38 F N 1.685 121.636 119.950 0.002 0.000 2.269 38 F HA -0.220 4.307 4.527 0.001 0.000 0.301 38 F C 2.287 178.088 175.800 0.001 0.000 1.082 38 F CA 1.509 59.511 58.000 0.003 0.000 1.360 38 F CB -0.316 38.688 39.000 0.005 0.000 1.041 38 F HN 0.090 nan 8.300 nan 0.000 0.512 39 Q N 0.066 119.773 119.800 -0.155 0.000 2.424 39 Q HA 0.178 4.518 4.340 0.001 0.000 0.204 39 Q C 1.608 177.502 176.000 -0.176 0.000 0.933 39 Q CA 0.561 56.213 55.803 -0.252 0.000 0.929 39 Q CB 0.140 28.836 28.738 -0.070 0.000 1.037 39 Q HN 0.604 nan 8.270 nan 0.000 0.511 40 G N 0.432 109.165 108.800 -0.112 0.000 2.143 40 G HA2 -0.343 3.617 3.960 0.001 0.000 0.249 40 G HA3 -0.343 3.617 3.960 0.001 0.000 0.249 40 G C 0.729 175.597 174.900 -0.054 0.000 0.981 40 G CA 0.320 45.373 45.100 -0.079 0.000 0.665 40 G HN 0.456 nan 8.290 nan 0.000 0.528 41 A N -1.224 121.570 122.820 -0.043 0.000 2.123 41 A HA 0.630 4.951 4.320 0.001 0.000 0.214 41 A C 0.999 178.564 177.584 -0.032 0.000 1.152 41 A CA 1.548 53.565 52.037 -0.034 0.000 0.728 41 A CB 0.489 19.474 19.000 -0.026 0.000 0.814 41 A HN 1.119 nan 8.150 nan 0.000 0.464 42 V N 0.133 120.031 119.914 -0.028 0.000 2.577 42 V HA 0.408 4.528 4.120 0.001 0.000 0.303 42 V C 0.421 176.503 176.094 -0.021 0.000 1.042 42 V CA 0.217 62.498 62.300 -0.032 0.000 0.872 42 V CB 1.949 33.748 31.823 -0.039 0.000 0.998 42 V HN 0.432 nan 8.190 nan 0.000 0.423 43 T N -1.064 113.476 114.554 -0.023 0.000 3.144 43 T HA 0.264 4.614 4.350 0.001 0.000 0.290 43 T C 0.233 174.928 174.700 -0.008 0.000 0.966 43 T CA -0.175 61.920 62.100 -0.009 0.000 0.907 43 T CB 0.386 69.249 68.868 -0.009 0.000 1.152 43 T HN 0.533 nan 8.240 nan 0.000 0.532 44 T N 2.021 116.559 114.554 -0.026 0.000 3.071 44 T HA 0.599 4.949 4.350 0.001 0.000 0.311 44 T C -1.209 173.450 174.700 -0.067 0.000 1.042 44 T CA -0.481 61.603 62.100 -0.026 0.000 1.028 44 T CB 1.677 70.528 68.868 -0.029 0.000 1.068 44 T HN 0.235 nan 8.240 nan 0.000 0.451 45 I N 3.573 124.102 120.570 -0.069 0.000 2.436 45 I HA 0.495 4.665 4.170 0.001 0.000 0.289 45 I C -0.619 175.403 176.117 -0.158 0.000 1.010 45 I CA -0.879 60.297 61.300 -0.208 0.000 1.098 45 I CB 1.748 39.563 38.000 -0.308 0.000 1.266 45 I HN 0.493 nan 8.210 nan 0.000 0.434 46 I N 5.372 125.819 120.570 -0.206 0.000 2.312 46 I HA 0.203 4.373 4.170 0.001 0.000 0.290 46 I C -1.075 174.918 176.117 -0.207 0.000 1.008 46 I CA -0.353 60.893 61.300 -0.090 0.000 1.226 46 I CB 0.887 38.853 38.000 -0.056 0.000 1.371 46 I HN 0.464 nan 8.210 nan 0.000 0.468 47 W N 5.887 127.149 121.300 -0.064 0.000 2.308 47 W HA 0.287 4.947 4.660 0.000 0.000 0.311 47 W C 0.392 176.774 176.519 -0.229 0.000 1.088 47 W CA -0.437 56.773 57.345 -0.225 0.000 1.309 47 W CB 0.425 29.709 29.460 -0.294 0.000 1.229 47 W HN 0.359 nan 8.180 nan 0.000 0.427 48 N N 3.229 121.892 118.700 -0.062 0.000 2.437 48 N HA 0.147 4.888 4.740 0.001 0.000 0.243 48 N C -0.028 175.450 175.510 -0.053 0.000 1.041 48 N CA -0.223 52.833 53.050 0.010 0.000 0.940 48 N CB 0.284 38.791 38.487 0.032 0.000 1.133 48 N HN 0.260 nan 8.380 nan 0.000 0.506 49 F N 1.231 121.265 119.950 0.141 0.000 2.754 49 F HA 0.095 4.622 4.527 0.001 0.000 0.297 49 F C 2.059 177.911 175.800 0.086 0.000 1.122 49 F CA 0.027 58.097 58.000 0.117 0.000 1.400 49 F CB 0.050 39.105 39.000 0.091 0.000 1.117 49 F HN 0.582 nan 8.300 nan 0.000 0.587 50 E N 0.890 121.230 120.200 0.235 0.000 2.217 50 E HA -0.309 4.041 4.350 0.001 0.000 0.219 50 E C 1.802 178.460 176.600 0.096 0.000 1.070 50 E CA 2.004 58.495 56.400 0.151 0.000 0.889 50 E CB -0.040 29.733 29.700 0.122 0.000 0.768 50 E HN 0.078 nan 8.360 nan 0.000 0.465 51 R N -0.096 120.452 120.500 0.079 0.000 2.334 51 R HA 0.229 4.569 4.340 0.001 0.000 0.216 51 R C 0.164 176.381 176.300 -0.138 0.000 0.905 51 R CA -0.176 55.898 56.100 -0.043 0.000 1.064 51 R CB -0.499 29.839 30.300 0.063 0.000 1.046 51 R HN 0.298 nan 8.270 nan 0.000 0.508 52 L N 1.350 122.589 121.223 0.026 0.000 2.380 52 L HA 0.065 4.406 4.340 0.001 0.000 0.273 52 L C 1.007 177.909 176.870 0.054 0.000 1.138 52 L CA 0.456 55.336 54.840 0.068 0.000 0.832 52 L CB 1.325 43.505 42.059 0.202 0.000 1.124 52 L HN 0.043 nan 8.230 nan 0.000 0.454 53 S N 4.223 119.960 115.700 0.062 0.000 2.497 53 S HA 0.294 4.764 4.470 0.001 0.000 0.218 53 S C 0.040 174.790 174.600 0.250 0.000 1.023 53 S CA 0.014 58.271 58.200 0.095 0.000 0.913 53 S CB -0.179 63.039 63.200 0.030 0.000 0.800 53 S HN 0.642 nan 8.310 nan 0.000 0.505 54 F N 1.618 121.592 119.950 0.040 0.000 2.662 54 F HA 0.488 5.015 4.527 0.000 0.000 0.319 54 F C -1.820 174.026 175.800 0.076 0.000 1.079 54 F CA -1.187 56.845 58.000 0.052 0.000 1.062 54 F CB 0.788 39.809 39.000 0.035 0.000 1.299 54 F HN 0.134 nan 8.300 nan 0.000 0.487 55 M N 4.433 123.699 119.600 -0.556 0.000 2.591 55 M HA 0.544 5.024 4.480 0.001 0.000 0.306 55 M C -1.433 174.364 176.300 -0.839 0.000 1.190 55 M CA -0.732 54.276 55.300 -0.487 0.000 0.889 55 M CB 2.141 34.672 32.600 -0.116 0.000 1.728 55 M HN 0.648 nan 8.290 nan 0.000 0.458 56 D N 1.417 121.516 120.400 -0.502 0.000 2.433 56 D HA 0.196 4.837 4.640 0.001 0.000 0.255 56 D C 0.686 176.873 176.300 -0.189 0.000 1.226 56 D CA 0.020 53.824 54.000 -0.327 0.000 1.015 56 D CB 0.789 41.561 40.800 -0.047 0.000 1.091 56 D HN 0.841 nan 8.370 nan 0.000 0.527 57 S N -0.097 115.536 115.700 -0.111 0.000 2.402 57 S HA -0.253 4.217 4.470 0.001 0.000 0.233 57 S C 1.908 176.466 174.600 -0.070 0.000 1.030 57 S CA 1.531 59.679 58.200 -0.088 0.000 1.003 57 S CB -0.967 62.201 63.200 -0.053 0.000 0.813 57 S HN 0.634 nan 8.310 nan 0.000 0.477 58 S N 1.725 117.398 115.700 -0.045 0.000 2.469 58 S HA 0.070 4.541 4.470 0.001 0.000 0.238 58 S C 1.923 176.472 174.600 -0.085 0.000 0.998 58 S CA 0.679 58.839 58.200 -0.066 0.000 0.957 58 S CB -1.098 62.034 63.200 -0.113 0.000 0.764 58 S HN 0.640 nan 8.310 nan 0.000 0.514 59 G N 1.486 110.238 108.800 -0.080 0.000 2.422 59 G HA2 -0.070 3.890 3.960 0.001 0.000 0.218 59 G HA3 -0.070 3.890 3.960 0.001 0.000 0.218 59 G C 1.346 176.214 174.900 -0.055 0.000 1.140 59 G CA 0.793 45.855 45.100 -0.063 0.000 0.775 59 G HN 0.475 nan 8.290 nan 0.000 0.545 60 V N 1.404 121.281 119.914 -0.061 0.000 2.358 60 V HA -0.049 4.071 4.120 0.001 0.000 0.246 60 V C 3.075 179.153 176.094 -0.027 0.000 1.047 60 V CA 2.039 64.303 62.300 -0.061 0.000 1.035 60 V CB -0.856 30.859 31.823 -0.179 0.000 0.658 60 V HN 0.426 nan 8.190 nan 0.000 0.452 61 G N -0.389 108.383 108.800 -0.047 0.000 2.421 61 G HA2 -0.193 3.768 3.960 0.001 0.000 0.217 61 G HA3 -0.193 3.768 3.960 0.001 0.000 0.217 61 G C 1.560 176.443 174.900 -0.027 0.000 1.143 61 G CA 0.872 45.955 45.100 -0.029 0.000 0.784 61 G HN 0.435 nan 8.290 nan 0.000 0.541 62 L N 1.013 122.203 121.223 -0.056 0.000 1.989 62 L HA -0.080 4.260 4.340 0.001 0.000 0.211 62 L C 2.847 179.670 176.870 -0.077 0.000 1.071 62 L CA 1.763 56.573 54.840 -0.051 0.000 0.749 62 L CB -0.627 41.390 42.059 -0.070 0.000 0.890 62 L HN 0.075 nan 8.230 nan 0.000 0.431 63 V N -0.330 119.439 119.914 -0.242 0.000 2.307 63 V HA -0.274 3.847 4.120 0.001 0.000 0.245 63 V C 2.532 178.571 176.094 -0.091 0.000 1.045 63 V CA 2.020 64.055 62.300 -0.442 0.000 1.024 63 V CB -0.628 30.796 31.823 -0.665 0.000 0.651 63 V HN 0.466 nan 8.190 nan 0.000 0.449 64 L N 0.569 121.812 121.223 0.033 0.000 2.201 64 L HA -0.010 4.330 4.340 0.001 0.000 0.212 64 L C 2.584 179.490 176.870 0.061 0.000 1.105 64 L CA 1.478 56.367 54.840 0.081 0.000 0.775 64 L CB -1.083 41.035 42.059 0.098 0.000 0.913 64 L HN 0.431 nan 8.230 nan 0.000 0.440 65 G N -0.095 108.734 108.800 0.049 0.000 2.433 65 G HA2 -0.252 3.708 3.960 0.001 0.000 0.216 65 G HA3 -0.252 3.708 3.960 0.001 0.000 0.216 65 G C 1.666 176.615 174.900 0.082 0.000 1.186 65 G CA 0.412 45.545 45.100 0.054 0.000 0.779 65 G HN 0.174 nan 8.290 nan 0.000 0.543 66 R N -0.109 120.466 120.500 0.125 0.000 2.127 66 R HA 0.107 4.447 4.340 0.001 0.000 0.238 66 R C 2.732 179.121 176.300 0.149 0.000 1.134 66 R CA 1.040 57.241 56.100 0.168 0.000 0.975 66 R CB -0.437 30.049 30.300 0.311 0.000 0.865 66 R HN 0.415 nan 8.270 nan 0.000 0.447 67 M N -0.323 119.357 119.600 0.133 0.000 2.086 67 M HA -0.149 4.331 4.480 0.001 0.000 0.261 67 M C 1.882 178.233 176.300 0.085 0.000 1.067 67 M CA 1.516 56.881 55.300 0.109 0.000 1.116 67 M CB -0.187 32.464 32.600 0.084 0.000 1.348 67 M HN -0.037 nan 8.290 nan 0.000 0.407 68 R N 0.634 121.177 120.500 0.073 0.000 2.120 68 R HA -0.094 4.246 4.340 0.001 0.000 0.234 68 R C 1.789 178.126 176.300 0.061 0.000 1.123 68 R CA 1.243 57.378 56.100 0.059 0.000 0.975 68 R CB -0.807 29.522 30.300 0.048 0.000 0.866 68 R HN 0.582 nan 8.270 nan 0.000 0.446 69 E N 0.362 120.604 120.200 0.071 0.000 2.072 69 E HA -0.061 4.289 4.350 0.001 0.000 0.190 69 E C 2.116 178.760 176.600 0.072 0.000 0.982 69 E CA 0.682 57.126 56.400 0.073 0.000 0.803 69 E CB -0.050 29.699 29.700 0.081 0.000 0.755 69 E HN 0.211 nan 8.360 nan 0.000 0.453 70 L N 0.967 122.237 121.223 0.077 0.000 2.056 70 L HA -0.163 4.178 4.340 0.001 0.000 0.207 70 L C 2.612 179.518 176.870 0.061 0.000 1.078 70 L CA 0.955 55.836 54.840 0.069 0.000 0.749 70 L CB -0.367 41.740 42.059 0.081 0.000 0.901 70 L HN 0.179 nan 8.230 nan 0.000 0.433 71 E N 0.529 120.767 120.200 0.063 0.000 2.114 71 E HA -0.314 4.036 4.350 0.001 0.000 0.199 71 E C 2.109 178.737 176.600 0.047 0.000 1.008 71 E CA 1.630 58.063 56.400 0.055 0.000 0.810 71 E CB 0.009 29.740 29.700 0.052 0.000 0.739 71 E HN 0.509 nan 8.360 nan 0.000 0.456 72 A N 0.345 123.193 122.820 0.046 0.000 2.067 72 A HA -0.093 4.227 4.320 0.001 0.000 0.219 72 A C 2.026 179.631 177.584 0.036 0.000 1.158 72 A CA 1.318 53.379 52.037 0.041 0.000 0.661 72 A CB -0.096 18.931 19.000 0.045 0.000 0.801 72 A HN 0.250 nan 8.150 nan 0.000 0.452 73 V N -5.023 114.912 119.914 0.036 0.000 3.342 73 V HA 0.618 4.738 4.120 0.001 0.000 0.322 73 V C 1.083 177.191 176.094 0.023 0.000 1.370 73 V CA 0.158 62.473 62.300 0.025 0.000 1.170 73 V CB -1.148 30.688 31.823 0.021 0.000 1.101 73 V HN 1.533 nan 8.190 nan 0.000 0.442 74 A N -0.210 122.628 122.820 0.030 0.000 2.832 74 A HA -0.108 4.213 4.320 0.001 0.000 0.280 74 A C 1.103 178.705 177.584 0.031 0.000 1.464 74 A CA 0.913 52.969 52.037 0.031 0.000 0.804 74 A CB -1.975 17.038 19.000 0.022 0.000 1.020 74 A HN 1.580 nan 8.150 nan 0.000 0.563 75 G N -1.238 107.584 108.800 0.036 0.000 2.563 75 G HA2 0.610 4.570 3.960 0.001 0.000 0.283 75 G HA3 0.610 4.570 3.960 0.001 0.000 0.283 75 G C 0.064 174.996 174.900 0.054 0.000 1.309 75 G CA -0.328 44.793 45.100 0.035 0.000 1.022 75 G HN 0.823 nan 8.290 nan 0.000 0.501 76 R N -1.413 119.120 120.500 0.056 0.000 2.707 76 R HA 0.541 4.881 4.340 0.001 0.000 0.272 76 R C -1.458 174.903 176.300 0.102 0.000 1.011 76 R CA -0.729 55.422 56.100 0.086 0.000 0.893 76 R CB 2.127 32.467 30.300 0.066 0.000 1.233 76 R HN 0.467 nan 8.270 nan 0.000 0.464 77 T N 2.250 116.896 114.554 0.154 0.000 2.856 77 T HA 0.472 4.822 4.350 0.001 0.000 0.283 77 T C -0.834 173.998 174.700 0.219 0.000 1.008 77 T CA -0.596 61.619 62.100 0.192 0.000 0.997 77 T CB 1.380 70.376 68.868 0.213 0.000 0.992 77 T HN 0.312 nan 8.240 nan 0.000 0.454 78 I N 3.848 124.551 120.570 0.222 0.000 2.498 78 I HA 0.468 4.638 4.170 0.001 0.000 0.290 78 I C -1.474 174.804 176.117 0.269 0.000 1.032 78 I CA -1.257 60.179 61.300 0.228 0.000 1.073 78 I CB 1.376 39.474 38.000 0.162 0.000 1.251 78 I HN 0.594 nan 8.210 nan 0.000 0.426 79 L N 7.852 129.205 121.223 0.216 0.000 2.265 79 L HA 0.380 4.721 4.340 0.001 0.000 0.289 79 L C -0.665 176.353 176.870 0.246 0.000 1.033 79 L CA -0.731 54.263 54.840 0.256 0.000 0.814 79 L CB 1.525 43.579 42.059 -0.008 0.000 1.203 79 L HN 0.442 nan 8.230 nan 0.000 0.423 80 L N 5.782 127.200 121.223 0.324 0.000 2.276 80 L HA 0.464 4.805 4.340 0.001 0.000 0.286 80 L C -0.047 176.969 176.870 0.244 0.000 1.024 80 L CA 0.256 55.231 54.840 0.225 0.000 0.826 80 L CB 0.336 42.495 42.059 0.166 0.000 1.211 80 L HN 0.593 nan 8.230 nan 0.000 0.422 81 N N 2.728 121.530 118.700 0.169 0.000 2.815 81 N HA -0.119 4.622 4.740 0.001 0.000 0.248 81 N C -2.504 173.100 175.510 0.157 0.000 1.110 81 N CA 0.511 53.648 53.050 0.145 0.000 0.699 81 N CB -1.536 37.038 38.487 0.145 0.000 1.040 81 N HN 0.449 nan 8.380 nan 0.000 0.555 82 P HA 0.049 nan 4.420 nan 0.000 0.265 82 P C 0.839 178.120 177.300 -0.031 0.000 1.193 82 P CA 0.250 63.313 63.100 -0.061 0.000 0.765 82 P CB 0.720 32.319 31.700 -0.168 0.000 0.823 83 S N 4.734 120.408 115.700 -0.043 0.000 2.423 83 S HA 0.260 4.730 4.470 0.001 0.000 0.244 83 S C -1.467 173.099 174.600 -0.058 0.000 1.267 83 S CA -0.397 57.786 58.200 -0.027 0.000 0.988 83 S CB -1.317 61.877 63.200 -0.010 0.000 0.978 83 S HN 0.267 nan 8.310 nan 0.000 0.506 84 P HA 0.075 nan 4.420 nan 0.000 0.212 84 P C 2.064 179.301 177.300 -0.104 0.000 1.171 84 P CA 2.131 65.189 63.100 -0.070 0.000 0.892 84 P CB -0.913 30.759 31.700 -0.047 0.000 0.769 85 T N -1.579 112.921 114.554 -0.090 0.000 2.597 85 T HA -0.258 4.093 4.350 0.001 0.000 0.267 85 T C 1.925 176.526 174.700 -0.165 0.000 1.053 85 T CA 2.023 64.058 62.100 -0.109 0.000 1.165 85 T CB -1.317 67.504 68.868 -0.078 0.000 0.863 85 T HN -0.245 nan 8.240 nan 0.000 0.427 86 M N 1.308 120.810 119.600 -0.163 0.000 2.151 86 M HA -0.109 4.372 4.480 0.001 0.000 0.256 86 M C 2.557 178.796 176.300 -0.101 0.000 1.072 86 M CA 1.963 57.152 55.300 -0.184 0.000 1.090 86 M CB -1.324 31.111 32.600 -0.276 0.000 1.294 86 M HN 0.434 nan 8.290 nan 0.000 0.415 87 R N -0.120 120.309 120.500 -0.118 0.000 2.096 87 R HA -0.141 4.199 4.340 0.001 0.000 0.235 87 R C 2.242 178.423 176.300 -0.198 0.000 1.127 87 R CA 1.456 57.498 56.100 -0.096 0.000 0.968 87 R CB -0.004 30.233 30.300 -0.105 0.000 0.861 87 R HN 0.360 nan 8.270 nan 0.000 0.440 88 K N -0.278 119.943 120.400 -0.299 0.000 2.026 88 K HA -0.092 4.229 4.320 0.001 0.000 0.208 88 K C 1.944 178.125 176.600 -0.697 0.000 1.048 88 K CA 1.480 57.413 56.287 -0.590 0.000 0.929 88 K CB -0.053 32.157 32.500 -0.485 0.000 0.713 88 K HN 0.021 nan 8.250 nan 0.000 0.439 89 V N 0.786 120.473 119.914 -0.377 0.000 2.453 89 V HA -0.250 3.870 4.120 0.001 0.000 0.252 89 V C 1.842 177.651 176.094 -0.476 0.000 1.068 89 V CA 1.745 63.848 62.300 -0.329 0.000 1.070 89 V CB -0.456 31.092 31.823 -0.458 0.000 0.664 89 V HN 0.193 nan 8.190 nan 0.000 0.461 90 F N -0.568 119.270 119.950 -0.186 0.000 2.317 90 F HA 0.043 4.570 4.527 0.000 0.000 0.290 90 F C 2.422 178.144 175.800 -0.130 0.000 1.075 90 F CA 1.208 59.121 58.000 -0.145 0.000 1.380 90 F CB -0.676 38.212 39.000 -0.187 0.000 1.093 90 F HN 0.046 nan 8.300 nan 0.000 0.524 91 Q N 0.376 120.140 119.800 -0.060 0.000 1.935 91 Q HA -0.213 4.127 4.340 0.001 0.000 0.212 91 Q C 0.588 176.572 176.000 -0.026 0.000 1.008 91 Q CA 1.981 57.714 55.803 -0.116 0.000 0.868 91 Q CB -0.386 28.201 28.738 -0.252 0.000 0.946 91 Q HN 0.258 nan 8.270 nan 0.000 0.418 97 P HA 0.612 nan 4.420 nan 0.000 0.302 97 P C -1.042 176.142 177.300 -0.194 0.000 1.307 97 P CA -0.670 62.381 63.100 -0.081 0.000 0.754 97 P CB 0.794 32.438 31.700 -0.094 0.000 1.298 98 W N 0.005 121.302 121.300 -0.006 0.000 2.335 98 W HA 0.488 5.148 4.660 0.000 0.000 0.307 98 W C -0.251 176.269 176.519 0.002 0.000 1.117 98 W CA -0.161 57.186 57.345 0.003 0.000 1.228 98 W CB 0.843 30.311 29.460 0.013 0.000 1.240 98 W HN 0.053 nan 8.180 nan 0.000 0.468 99 M N 6.031 125.733 119.600 0.170 0.000 2.227 99 M HA 0.493 4.974 4.480 0.001 0.000 0.335 99 M C -0.323 176.079 176.300 0.170 0.000 1.053 99 M CA -0.528 54.846 55.300 0.123 0.000 0.973 99 M CB 1.068 33.679 32.600 0.018 0.000 1.623 99 M HN 0.307 nan 8.290 nan 0.000 0.434 100 M N 0.999 120.690 119.600 0.152 0.000 2.224 100 M HA 0.490 4.970 4.480 0.001 0.000 0.281 100 M C -1.579 174.779 176.300 0.096 0.000 1.025 100 M CA -0.785 54.593 55.300 0.129 0.000 0.954 100 M CB 1.775 34.454 32.600 0.132 0.000 1.639 100 M HN 0.357 nan 8.290 nan 0.000 0.461 101 D N 3.939 124.385 120.400 0.076 0.000 2.357 101 D HA 0.508 5.148 4.640 0.001 0.000 0.265 101 D C -0.408 175.926 176.300 0.058 0.000 1.334 101 D CA 0.803 54.842 54.000 0.065 0.000 0.984 101 D CB 0.825 41.655 40.800 0.050 0.000 1.077 101 D HN 0.793 nan 8.370 nan 0.000 0.514 102 A N 2.020 124.877 122.820 0.061 0.000 2.515 102 A HA 0.622 4.942 4.320 0.001 0.000 0.299 102 A C 0.093 177.706 177.584 0.048 0.000 1.179 102 A CA -0.716 51.349 52.037 0.048 0.000 0.656 102 A CB 1.142 20.167 19.000 0.042 0.000 1.306 102 A HN 0.342 nan 8.150 nan 0.000 0.459 103 T N -1.857 112.719 114.554 0.037 0.000 2.824 103 T HA 0.446 4.796 4.350 0.001 0.000 0.277 103 T C 0.663 175.381 174.700 0.029 0.000 0.975 103 T CA 0.401 62.521 62.100 0.034 0.000 0.966 103 T CB 0.755 69.638 68.868 0.025 0.000 1.054 103 T HN 0.591 nan 8.240 nan 0.000 0.533 104 E N 0.068 120.282 120.200 0.025 0.000 2.047 104 E HA -0.162 4.189 4.350 0.001 0.000 0.191 104 E C 2.013 178.615 176.600 0.004 0.000 0.987 104 E CA 1.002 57.410 56.400 0.014 0.000 0.799 104 E CB -0.106 29.599 29.700 0.008 0.000 0.752 104 E HN 0.823 nan 8.360 nan 0.000 0.449 105 E N 1.280 121.482 120.200 0.004 0.000 2.058 105 E HA -0.236 4.114 4.350 0.001 0.000 0.194 105 E C 1.958 178.556 176.600 -0.003 0.000 0.997 105 E CA 1.169 57.567 56.400 -0.002 0.000 0.801 105 E CB 0.094 29.794 29.700 -0.002 0.000 0.746 105 E HN 0.276 nan 8.360 nan 0.000 0.450 106 E N 0.269 120.471 120.200 0.004 0.000 2.033 106 E HA -0.255 4.095 4.350 0.001 0.000 0.199 106 E C 2.136 178.735 176.600 -0.001 0.000 1.011 106 E CA 1.138 57.540 56.400 0.003 0.000 0.815 106 E CB -0.298 29.409 29.700 0.012 0.000 0.755 106 E HN 0.326 nan 8.360 nan 0.000 0.451 107 A N 1.252 124.076 122.820 0.007 0.000 1.927 107 A HA -0.230 4.091 4.320 0.001 0.000 0.220 107 A C 2.233 179.808 177.584 -0.014 0.000 1.185 107 A CA 1.654 53.693 52.037 0.004 0.000 0.639 107 A CB -0.766 18.245 19.000 0.020 0.000 0.820 107 A HN 0.187 nan 8.150 nan 0.000 0.451 108 I N -0.640 119.920 120.570 -0.016 0.000 2.233 108 I HA -0.186 3.984 4.170 0.001 0.000 0.243 108 I C 1.985 178.085 176.117 -0.029 0.000 1.093 108 I CA 1.215 62.499 61.300 -0.026 0.000 1.380 108 I CB -0.525 37.461 38.000 -0.024 0.000 1.067 108 I HN 0.215 nan 8.210 nan 0.000 0.413 109 D N 1.107 121.493 120.400 -0.024 0.000 2.133 109 D HA -0.224 4.416 4.640 0.001 0.000 0.192 109 D C 2.328 178.606 176.300 -0.037 0.000 1.001 109 D CA 1.534 55.518 54.000 -0.027 0.000 0.844 109 D CB -0.224 40.564 40.800 -0.021 0.000 0.944 109 D HN 0.217 nan 8.370 nan 0.000 0.447 110 R N 0.038 120.514 120.500 -0.041 0.000 2.105 110 R HA -0.083 4.258 4.340 0.001 0.000 0.239 110 R C 2.434 178.687 176.300 -0.078 0.000 1.135 110 R CA 0.532 56.595 56.100 -0.062 0.000 0.967 110 R CB -0.337 29.925 30.300 -0.062 0.000 0.861 110 R HN 0.068 nan 8.270 nan 0.000 0.442 111 V N 0.902 120.776 119.914 -0.066 0.000 2.427 111 V HA -0.215 3.905 4.120 0.001 0.000 0.248 111 V C 2.103 178.161 176.094 -0.060 0.000 1.051 111 V CA 1.669 63.927 62.300 -0.069 0.000 1.048 111 V CB -0.398 31.393 31.823 -0.054 0.000 0.666 111 V HN 0.330 nan 8.190 nan 0.000 0.456 112 R N 0.695 121.166 120.500 -0.049 0.000 2.091 112 R HA -0.047 4.293 4.340 0.001 0.000 0.238 112 R C 1.462 177.735 176.300 -0.046 0.000 1.136 112 R CA 1.071 57.146 56.100 -0.042 0.000 0.959 112 R CB -0.772 29.508 30.300 -0.035 0.000 0.856 112 R HN 0.534 nan 8.270 nan 0.000 0.437 113 G N 0.913 109.682 108.800 -0.052 0.000 2.544 113 G HA2 0.443 4.404 3.960 0.001 0.000 0.242 113 G HA3 0.443 4.404 3.960 0.001 0.000 0.242 113 G C -0.056 174.804 174.900 -0.067 0.000 1.247 113 G CA -0.168 44.899 45.100 -0.055 0.000 0.840 113 G HN 0.204 nan 8.290 nan 0.000 0.578 114 I N 0.000 120.533 120.570 -0.061 0.000 2.984 114 I HA 0.000 4.170 4.170 0.001 0.000 0.288 114 I CA 0.000 61.261 61.300 -0.065 0.000 1.566 114 I CB 0.000 37.958 38.000 -0.070 0.000 1.214 114 I HN 0.000 nan 8.210 nan 0.000 0.494