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 3hx1_1_A DATA FIRST_RESID 9 DATA SEQUENCE LQEHILIILD DAGRREVLLT ETFYTIGRSP RADIRIKSQF VSRIHAVLVR DATA SEQUENCE KXXXXXXAAY RIIDGDEDGQ SSVNGLXING KKVQEHIIQT GDEIVXGPQV DATA SEQUENCE SVRYEYRRR 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.767 176.870 -0.172 0.000 1.165 9 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 9 L CB 0.000 42.032 42.059 -0.046 0.000 0.961 10 Q N 2.278 121.891 119.800 -0.312 0.000 2.310 10 Q HA 0.059 4.399 4.340 0.000 0.000 0.315 10 Q C -0.044 175.641 176.000 -0.525 0.000 1.081 10 Q CA 0.898 56.322 55.803 -0.632 0.000 0.981 10 Q CB 0.643 28.559 28.738 -1.370 0.000 1.184 10 Q HN 0.529 nan 8.270 nan 0.000 0.389 11 E N 1.603 121.559 120.200 -0.406 0.000 2.277 11 E HA 0.343 4.693 4.350 0.000 0.000 0.266 11 E C -0.956 175.584 176.600 -0.099 0.000 0.901 11 E CA -0.999 55.291 56.400 -0.183 0.000 0.782 11 E CB 1.199 30.856 29.700 -0.072 0.000 1.228 11 E HN 0.492 nan 8.360 nan 0.000 0.424 12 H N 2.190 121.424 119.070 0.272 0.000 2.864 12 H HA 0.229 4.785 4.556 0.000 0.000 0.281 12 H C -0.345 175.010 175.328 0.045 0.000 1.093 12 H CA -0.124 56.078 56.048 0.256 0.000 1.453 12 H CB 0.287 30.335 29.762 0.476 0.000 1.462 12 H HN 0.337 nan 8.280 nan 0.000 0.480 13 I N 4.685 125.225 120.570 -0.050 0.000 2.433 13 I HA 0.108 4.279 4.170 0.000 0.000 0.292 13 I C -0.024 176.030 176.117 -0.105 0.000 1.001 13 I CA -0.854 60.397 61.300 -0.081 0.000 1.119 13 I CB 1.968 39.904 38.000 -0.108 0.000 1.289 13 I HN 0.313 nan 8.210 nan 0.000 0.438 14 L N 7.521 128.710 121.223 -0.057 0.000 2.294 14 L HA 0.498 4.838 4.340 0.000 0.000 0.283 14 L C -0.525 176.315 176.870 -0.049 0.000 1.015 14 L CA -0.273 54.545 54.840 -0.037 0.000 0.831 14 L CB 0.929 42.942 42.059 -0.078 0.000 1.217 14 L HN 0.302 nan 8.230 nan 0.000 0.420 15 I N 6.395 126.945 120.570 -0.034 0.000 2.322 15 I HA 0.281 4.451 4.170 0.000 0.000 0.292 15 I C -0.011 176.088 176.117 -0.030 0.000 1.060 15 I CA 0.315 61.595 61.300 -0.033 0.000 1.309 15 I CB 0.357 38.341 38.000 -0.027 0.000 1.415 15 I HN 0.372 nan 8.210 nan 0.000 0.492 16 I N 6.922 127.469 120.570 -0.040 0.000 2.359 16 I HA 0.359 4.529 4.170 0.000 0.000 0.294 16 I C -0.651 175.445 176.117 -0.034 0.000 0.987 16 I CA -0.816 60.459 61.300 -0.041 0.000 1.225 16 I CB 1.568 39.536 38.000 -0.054 0.000 1.366 16 I HN 0.330 nan 8.210 nan 0.000 0.466 17 L N 7.837 129.041 121.223 -0.030 0.000 2.343 17 L HA 0.598 4.938 4.340 0.000 0.000 0.278 17 L C -1.091 175.764 176.870 -0.024 0.000 0.996 17 L CA 0.121 54.947 54.840 -0.024 0.000 0.831 17 L CB 0.884 42.933 42.059 -0.016 0.000 1.232 17 L HN 0.714 nan 8.230 nan 0.000 0.413 18 D N 0.993 121.377 120.400 -0.026 0.000 2.825 18 D HA 0.284 4.925 4.640 0.000 0.000 0.327 18 D C 0.163 176.444 176.300 -0.032 0.000 1.277 18 D CA -0.483 53.499 54.000 -0.030 0.000 0.950 18 D CB 0.309 41.085 40.800 -0.040 0.000 1.438 18 D HN 0.260 nan 8.370 nan 0.000 0.526 19 D N -0.398 119.976 120.400 -0.044 0.000 2.254 19 D HA -0.098 4.542 4.640 0.000 0.000 0.201 19 D C 1.490 177.768 176.300 -0.037 0.000 0.998 19 D CA 2.026 55.997 54.000 -0.047 0.000 0.885 19 D CB -0.354 40.406 40.800 -0.068 0.000 0.915 19 D HN 0.513 nan 8.370 nan 0.000 0.460 20 A N -0.547 122.253 122.820 -0.034 0.000 2.275 20 A HA 0.533 4.853 4.320 0.000 0.000 0.212 20 A C 1.206 178.776 177.584 -0.024 0.000 1.201 20 A CA 0.839 52.860 52.037 -0.028 0.000 0.843 20 A CB -0.143 18.840 19.000 -0.028 0.000 0.873 20 A HN 0.333 nan 8.150 nan 0.000 0.492 21 G N -0.668 108.118 108.800 -0.023 0.000 2.582 21 G HA2 -0.083 3.877 3.960 0.000 0.000 0.222 21 G HA3 -0.083 3.877 3.960 0.000 0.000 0.222 21 G C -0.303 174.585 174.900 -0.021 0.000 1.311 21 G CA -0.297 44.792 45.100 -0.020 0.000 0.915 21 G HN 0.721 nan 8.290 nan 0.000 0.528 22 R N 0.584 121.072 120.500 -0.019 0.000 2.265 22 R HA 0.672 5.012 4.340 0.000 0.000 0.319 22 R C 0.675 176.961 176.300 -0.024 0.000 1.006 22 R CA -0.360 55.727 56.100 -0.021 0.000 0.880 22 R CB 0.533 30.822 30.300 -0.018 0.000 1.077 22 R HN 0.926 nan 8.270 nan 0.000 0.454 23 R N 1.774 122.257 120.500 -0.028 0.000 2.799 23 R HA 0.408 4.748 4.340 0.000 0.000 0.270 23 R C -1.312 174.966 176.300 -0.036 0.000 1.010 23 R CA -0.987 55.095 56.100 -0.030 0.000 0.916 23 R CB 1.623 31.904 30.300 -0.030 0.000 1.228 23 R HN 0.472 nan 8.270 nan 0.000 0.469 24 E N 0.862 121.040 120.200 -0.037 0.000 2.195 24 E HA 0.464 4.814 4.350 0.000 0.000 0.271 24 E C -1.173 175.398 176.600 -0.049 0.000 0.923 24 E CA -1.136 55.238 56.400 -0.043 0.000 0.790 24 E CB 2.642 32.318 29.700 -0.040 0.000 1.155 24 E HN 0.287 nan 8.360 nan 0.000 0.402 25 V N 3.264 123.140 119.914 -0.064 0.000 2.656 25 V HA 0.280 4.400 4.120 0.000 0.000 0.307 25 V C -0.792 175.260 176.094 -0.069 0.000 1.051 25 V CA -0.909 61.343 62.300 -0.080 0.000 0.893 25 V CB 1.773 33.516 31.823 -0.134 0.000 0.999 25 V HN 0.500 nan 8.190 nan 0.000 0.426 26 L N 5.153 126.353 121.223 -0.039 0.000 2.276 26 L HA 0.549 4.889 4.340 0.000 0.000 0.286 26 L C -0.666 176.215 176.870 0.018 0.000 1.061 26 L CA -0.051 54.795 54.840 0.010 0.000 0.807 26 L CB 1.029 43.111 42.059 0.039 0.000 1.177 26 L HN 0.516 nan 8.230 nan 0.000 0.429 27 L N 5.492 126.754 121.223 0.064 0.000 2.283 27 L HA 0.380 4.720 4.340 0.000 0.000 0.287 27 L C 0.980 178.068 176.870 0.365 0.000 1.073 27 L CA 0.653 55.538 54.840 0.076 0.000 0.822 27 L CB 0.773 42.758 42.059 -0.124 0.000 1.186 27 L HN 0.833 nan 8.230 nan 0.000 0.436 28 T N 0.928 115.755 114.554 0.456 0.000 3.019 28 T HA 0.199 4.549 4.350 0.000 0.000 0.247 28 T C 0.689 175.590 174.700 0.334 0.000 0.992 28 T CA -0.043 62.283 62.100 0.378 0.000 1.036 28 T CB 0.498 69.522 68.868 0.261 0.000 1.063 28 T HN 0.368 nan 8.240 nan 0.000 0.476 29 E N 1.121 121.483 120.200 0.271 0.000 2.359 29 E HA 0.310 4.660 4.350 0.000 0.000 0.255 29 E C 0.948 177.559 176.600 0.018 0.000 1.191 29 E CA -0.046 56.310 56.400 -0.073 0.000 0.952 29 E CB 0.457 29.849 29.700 -0.515 0.000 1.152 29 E HN -0.018 nan 8.360 nan 0.000 0.496 30 T N -0.088 114.440 114.554 -0.043 0.000 2.978 30 T HA 0.055 4.405 4.350 0.000 0.000 0.262 30 T C 0.067 174.847 174.700 0.133 0.000 1.063 30 T CA 0.707 62.828 62.100 0.035 0.000 1.140 30 T CB 0.009 68.886 68.868 0.016 0.000 0.886 30 T HN 0.302 nan 8.240 nan 0.000 0.470 31 F N 1.052 120.900 119.950 -0.170 0.000 2.569 31 F HA 0.564 5.091 4.527 0.000 0.000 0.312 31 F C -2.071 173.591 175.800 -0.231 0.000 1.109 31 F CA -1.637 56.308 58.000 -0.091 0.000 0.919 31 F CB 1.573 40.537 39.000 -0.061 0.000 1.211 31 F HN -0.097 nan 8.300 nan 0.000 0.446 32 Y N 2.430 122.426 120.300 -0.507 0.000 2.396 32 Y HA 0.394 4.944 4.550 0.000 0.000 0.332 32 Y C -0.104 175.499 175.900 -0.496 0.000 1.034 32 Y CA -1.049 56.857 58.100 -0.324 0.000 1.057 32 Y CB 2.204 40.543 38.460 -0.201 0.000 1.220 32 Y HN 0.679 nan 8.280 nan 0.000 0.440 33 T N 1.480 115.985 114.554 -0.082 0.000 2.922 33 T HA 0.857 5.207 4.350 0.000 0.000 0.285 33 T C -0.406 174.290 174.700 -0.005 0.000 1.005 33 T CA -0.548 61.512 62.100 -0.066 0.000 1.061 33 T CB 1.204 70.117 68.868 0.075 0.000 1.007 33 T HN 0.448 nan 8.240 nan 0.000 0.502 34 I N 0.908 121.476 120.570 -0.004 0.000 2.582 34 I HA 0.736 4.906 4.170 0.000 0.000 0.292 34 I C 0.480 176.625 176.117 0.048 0.000 1.066 34 I CA -0.691 60.611 61.300 0.003 0.000 1.053 34 I CB 2.214 40.200 38.000 -0.022 0.000 1.241 34 I HN 1.105 nan 8.210 nan 0.000 0.421 35 G N 3.913 112.734 108.800 0.035 0.000 2.320 35 G HA2 0.192 4.152 3.960 0.000 0.000 0.296 35 G HA3 0.192 4.152 3.960 0.000 0.000 0.296 35 G C -0.235 174.681 174.900 0.027 0.000 1.306 35 G CA -0.699 44.437 45.100 0.059 0.000 0.836 35 G HN 0.742 nan 8.290 nan 0.000 0.517 36 R N -0.656 119.864 120.500 0.033 0.000 2.275 36 R HA 0.315 4.655 4.340 0.000 0.000 0.199 36 R C 1.251 177.558 176.300 0.010 0.000 0.989 36 R CA 1.009 57.115 56.100 0.010 0.000 1.016 36 R CB -0.021 30.283 30.300 0.006 0.000 0.918 36 R HN 0.506 nan 8.270 nan 0.000 0.473 37 S N 0.764 116.477 115.700 0.023 0.000 2.617 37 S HA 0.256 4.726 4.470 0.000 0.000 0.269 37 S C -1.780 172.833 174.600 0.020 0.000 1.292 37 S CA -1.702 56.511 58.200 0.021 0.000 1.010 37 S CB 1.356 64.573 63.200 0.028 0.000 0.944 37 S HN -0.040 nan 8.310 nan 0.000 0.536 38 P HA 0.056 nan 4.420 nan 0.000 0.225 38 P C 1.242 178.559 177.300 0.029 0.000 1.148 38 P CA 0.756 63.867 63.100 0.019 0.000 0.779 38 P CB 0.107 31.816 31.700 0.016 0.000 0.780 39 R N -0.103 120.417 120.500 0.034 0.000 2.081 39 R HA 0.035 4.375 4.340 0.000 0.000 0.235 39 R C 1.000 177.335 176.300 0.057 0.000 1.131 39 R CA 0.609 56.736 56.100 0.044 0.000 0.960 39 R CB -0.773 29.554 30.300 0.045 0.000 0.856 39 R HN 0.132 nan 8.270 nan 0.000 0.436 40 A N 1.673 124.524 122.820 0.053 0.000 2.531 40 A HA -0.068 4.252 4.320 0.000 0.000 0.236 40 A C 0.444 178.066 177.584 0.065 0.000 1.062 40 A CA -0.036 52.036 52.037 0.059 0.000 0.760 40 A CB 0.239 19.264 19.000 0.042 0.000 0.995 40 A HN 0.244 nan 8.150 nan 0.000 0.501 41 D N 1.101 121.557 120.400 0.095 0.000 2.117 41 D HA -0.070 4.570 4.640 0.000 0.000 0.197 41 D C 0.297 176.635 176.300 0.065 0.000 0.987 41 D CA 1.562 55.640 54.000 0.131 0.000 0.829 41 D CB 0.032 40.996 40.800 0.273 0.000 0.961 41 D HN 0.577 nan 8.370 nan 0.000 0.460 42 I N 1.544 122.118 120.570 0.007 0.000 2.390 42 I HA 0.197 4.367 4.170 0.000 0.000 0.283 42 I C 0.012 176.105 176.117 -0.039 0.000 1.016 42 I CA -0.522 60.741 61.300 -0.062 0.000 1.151 42 I CB 1.545 39.449 38.000 -0.160 0.000 1.293 42 I HN -0.363 nan 8.210 nan 0.000 0.458 43 R N 5.619 126.102 120.500 -0.029 0.000 2.389 43 R HA 0.439 4.779 4.340 0.000 0.000 0.295 43 R C -0.884 175.395 176.300 -0.036 0.000 1.075 43 R CA -0.521 55.566 56.100 -0.022 0.000 1.005 43 R CB 1.006 31.297 30.300 -0.014 0.000 0.987 43 R HN 0.404 nan 8.270 nan 0.000 0.452 44 I N 3.353 123.902 120.570 -0.035 0.000 2.428 44 I HA 0.092 4.262 4.170 0.000 0.000 0.279 44 I C 0.170 176.261 176.117 -0.044 0.000 1.040 44 I CA -0.301 60.971 61.300 -0.048 0.000 1.171 44 I CB 1.230 39.191 38.000 -0.066 0.000 1.312 44 I HN 0.324 nan 8.210 nan 0.000 0.470 45 K N 4.872 125.245 120.400 -0.044 0.000 2.351 45 K HA 0.424 4.744 4.320 0.000 0.000 0.287 45 K C -0.282 176.275 176.600 -0.071 0.000 1.068 45 K CA 0.448 56.705 56.287 -0.050 0.000 0.998 45 K CB 0.231 32.703 32.500 -0.045 0.000 0.968 45 K HN 0.593 nan 8.250 nan 0.000 0.464 46 S N 2.231 117.878 115.700 -0.087 0.000 2.622 46 S HA 0.006 4.476 4.470 0.000 0.000 0.275 46 S C -0.024 174.474 174.600 -0.169 0.000 1.112 46 S CA -0.710 57.398 58.200 -0.154 0.000 0.837 46 S CB 1.105 64.231 63.200 -0.123 0.000 1.082 46 S HN 0.739 nan 8.310 nan 0.000 0.456 47 Q N 1.151 120.751 119.800 -0.334 0.000 2.398 47 Q HA 0.165 4.505 4.340 0.000 0.000 0.204 47 Q C 0.391 176.333 176.000 -0.097 0.000 0.932 47 Q CA 0.970 56.621 55.803 -0.253 0.000 0.916 47 Q CB -0.315 28.219 28.738 -0.340 0.000 1.024 47 Q HN 0.597 nan 8.270 nan 0.000 0.504 48 F N 0.970 120.925 119.950 0.008 0.000 2.780 48 F HA 0.217 4.744 4.527 0.000 0.000 0.299 48 F C 0.478 176.304 175.800 0.043 0.000 1.146 48 F CA -0.653 57.359 58.000 0.020 0.000 1.428 48 F CB 0.275 39.275 39.000 -0.000 0.000 1.115 48 F HN -0.163 nan 8.300 nan 0.000 0.583 49 V N 0.127 120.136 119.914 0.157 0.000 2.394 49 V HA 0.279 4.399 4.120 0.000 0.000 0.282 49 V C 0.510 176.730 176.094 0.210 0.000 1.031 49 V CA -0.978 61.405 62.300 0.138 0.000 0.881 49 V CB 1.327 33.141 31.823 -0.015 0.000 0.982 49 V HN 0.026 nan 8.190 nan 0.000 0.451 50 S N 4.257 120.184 115.700 0.379 0.000 2.589 50 S HA 0.176 4.646 4.470 0.000 0.000 0.265 50 S C 1.427 176.102 174.600 0.126 0.000 1.342 50 S CA -0.473 57.835 58.200 0.180 0.000 1.005 50 S CB 0.513 63.760 63.200 0.078 0.000 0.909 50 S HN 0.716 nan 8.310 nan 0.000 0.555 51 R N 0.199 120.742 120.500 0.073 0.000 2.103 51 R HA -0.048 4.292 4.340 0.000 0.000 0.242 51 R C 0.034 176.372 176.300 0.064 0.000 1.142 51 R CA 1.123 57.256 56.100 0.055 0.000 0.960 51 R CB -0.097 30.226 30.300 0.039 0.000 0.858 51 R HN 0.425 nan 8.270 nan 0.000 0.439 52 I N -0.162 120.449 120.570 0.068 0.000 2.521 52 I HA 0.071 4.241 4.170 0.000 0.000 0.277 52 I C 0.077 176.240 176.117 0.077 0.000 1.054 52 I CA -0.288 61.055 61.300 0.072 0.000 1.117 52 I CB 1.325 39.361 38.000 0.060 0.000 1.217 52 I HN 0.100 nan 8.210 nan 0.000 0.469 53 H N 4.602 123.681 119.070 0.013 0.000 2.465 53 H HA 0.488 5.044 4.556 0.000 0.000 0.289 53 H C 0.722 176.053 175.328 0.006 0.000 1.022 53 H CA 1.198 57.253 56.048 0.012 0.000 1.340 53 H CB 0.920 30.688 29.762 0.010 0.000 1.437 53 H HN 0.733 nan 8.280 nan 0.000 0.539 54 A N -0.635 122.259 122.820 0.123 0.000 2.493 54 A HA 0.548 4.868 4.320 0.000 0.000 0.300 54 A C -1.519 176.061 177.584 -0.007 0.000 1.152 54 A CA -0.108 51.965 52.037 0.060 0.000 0.643 54 A CB 0.592 19.651 19.000 0.098 0.000 1.316 54 A HN 0.353 nan 8.150 nan 0.000 0.469 55 V N -2.204 117.679 119.914 -0.052 0.000 3.049 55 V HA 0.858 4.978 4.120 0.000 0.000 0.309 55 V C -1.228 174.764 176.094 -0.170 0.000 1.148 55 V CA -0.754 61.420 62.300 -0.210 0.000 0.990 55 V CB 1.604 33.270 31.823 -0.261 0.000 1.039 55 V HN 0.893 nan 8.190 nan 0.000 0.430 56 L N 4.033 125.108 121.223 -0.247 0.000 2.349 56 L HA 0.815 5.155 4.340 0.000 0.000 0.278 56 L C -0.527 176.365 176.870 0.038 0.000 0.996 56 L CA -0.914 53.905 54.840 -0.035 0.000 0.825 56 L CB 1.944 44.005 42.059 0.004 0.000 1.243 56 L HN 0.838 nan 8.230 nan 0.000 0.412 57 V N 1.152 121.152 119.914 0.144 0.000 2.487 57 V HA 0.578 4.698 4.120 0.000 0.000 0.298 57 V C -0.325 175.792 176.094 0.039 0.000 1.028 57 V CA -0.826 61.574 62.300 0.165 0.000 0.860 57 V CB 1.696 33.626 31.823 0.178 0.000 0.991 57 V HN 0.831 nan 8.190 nan 0.000 0.427 58 R N 3.296 123.711 120.500 -0.142 0.000 2.390 58 R HA 0.645 4.985 4.340 0.000 0.000 0.291 58 R C 0.408 176.552 176.300 -0.261 0.000 1.070 58 R CA 0.448 56.219 56.100 -0.549 0.000 1.014 58 R CB 0.991 30.820 30.300 -0.785 0.000 1.007 58 R HN 1.063 nan 8.270 nan 0.000 0.466 67 A N 1.609 124.308 122.820 -0.201 0.000 3.158 67 A HA 0.953 5.273 4.320 0.000 0.000 0.217 67 A C -0.644 176.695 177.584 -0.408 0.000 1.469 67 A CA -0.483 51.375 52.037 -0.297 0.000 0.885 67 A CB 0.273 19.133 19.000 -0.233 0.000 1.662 67 A HN 1.047 nan 8.150 nan 0.000 0.512 68 Y N -0.356 119.741 120.300 -0.339 0.000 2.376 68 Y HA 0.580 5.130 4.550 0.000 0.000 0.325 68 Y C 0.680 176.456 175.900 -0.207 0.000 1.199 68 Y CA -0.064 57.893 58.100 -0.239 0.000 1.206 68 Y CB 1.155 39.482 38.460 -0.222 0.000 1.229 68 Y HN 0.693 nan 8.280 nan 0.000 0.480 69 R N 3.425 123.938 120.500 0.022 0.000 2.514 69 R HA 0.645 4.985 4.340 0.000 0.000 0.301 69 R C -1.706 174.615 176.300 0.035 0.000 0.962 69 R CA -0.700 55.396 56.100 -0.008 0.000 0.882 69 R CB 1.154 31.441 30.300 -0.022 0.000 1.143 69 R HN 0.883 nan 8.270 nan 0.000 0.452 70 I N 5.239 125.832 120.570 0.037 0.000 2.378 70 I HA 0.387 4.557 4.170 0.000 0.000 0.291 70 I C -1.418 174.727 176.117 0.047 0.000 0.992 70 I CA -1.088 60.234 61.300 0.037 0.000 1.154 70 I CB 1.204 39.225 38.000 0.036 0.000 1.315 70 I HN 0.643 nan 8.210 nan 0.000 0.448 71 I N 6.534 127.125 120.570 0.035 0.000 2.530 71 I HA 0.333 4.503 4.170 0.000 0.000 0.297 71 I C -0.308 175.831 176.117 0.036 0.000 1.011 71 I CA -0.403 60.922 61.300 0.041 0.000 1.107 71 I CB 1.666 39.696 38.000 0.049 0.000 1.285 71 I HN 0.523 nan 8.210 nan 0.000 0.436 72 D N 3.628 124.047 120.400 0.031 0.000 2.341 72 D HA 0.594 5.234 4.640 0.000 0.000 0.245 72 D C 0.231 176.524 176.300 -0.011 0.000 1.106 72 D CA 0.930 54.938 54.000 0.013 0.000 0.905 72 D CB 0.889 41.691 40.800 0.003 0.000 1.202 72 D HN 0.920 nan 8.370 nan 0.000 0.426 73 G N 2.735 111.503 108.800 -0.053 0.000 2.662 73 G HA2 0.016 3.976 3.960 0.000 0.000 0.686 73 G HA3 0.016 3.976 3.960 0.000 0.000 0.686 73 G C -0.501 174.397 174.900 -0.003 0.000 1.271 73 G CA -0.307 44.763 45.100 -0.050 0.000 0.816 73 G HN 0.806 nan 8.290 nan 0.000 0.608 74 D N -0.486 119.918 120.400 0.007 0.000 2.398 74 D HA 0.379 5.019 4.640 0.000 0.000 0.264 74 D C 1.363 177.714 176.300 0.084 0.000 1.263 74 D CA 0.151 54.180 54.000 0.048 0.000 1.037 74 D CB 0.412 41.237 40.800 0.041 0.000 1.101 74 D HN 0.609 nan 8.370 nan 0.000 0.551 75 E N -1.127 119.146 120.200 0.121 0.000 2.204 75 E HA -0.174 4.176 4.350 0.000 0.000 0.195 75 E C 0.828 177.475 176.600 0.077 0.000 0.990 75 E CA 1.063 57.551 56.400 0.147 0.000 0.821 75 E CB -0.081 29.713 29.700 0.156 0.000 0.750 75 E HN 0.446 nan 8.360 nan 0.000 0.477 76 D N -1.249 119.182 120.400 0.052 0.000 2.347 76 D HA 0.002 4.642 4.640 0.000 0.000 0.215 76 D C 0.973 177.289 176.300 0.027 0.000 0.976 76 D CA 0.975 54.993 54.000 0.030 0.000 0.884 76 D CB 0.347 41.160 40.800 0.022 0.000 0.915 76 D HN 0.299 nan 8.370 nan 0.000 0.526 77 G N 0.632 109.452 108.800 0.034 0.000 2.157 77 G HA2 -0.308 3.652 3.960 0.000 0.000 0.239 77 G HA3 -0.308 3.652 3.960 0.000 0.000 0.239 77 G C 0.225 175.131 174.900 0.009 0.000 0.982 77 G CA 0.073 45.188 45.100 0.025 0.000 0.650 77 G HN 0.425 nan 8.290 nan 0.000 0.527 78 Q N 1.383 121.186 119.800 0.005 0.000 2.294 78 Q HA 0.611 4.951 4.340 0.000 0.000 0.257 78 Q C 0.813 176.794 176.000 -0.031 0.000 0.955 78 Q CA 0.187 55.985 55.803 -0.009 0.000 0.936 78 Q CB 0.657 29.391 28.738 -0.006 0.000 1.188 78 Q HN 0.568 nan 8.270 nan 0.000 0.420 79 S N 2.235 117.908 115.700 -0.044 0.000 2.707 79 S HA 0.613 5.083 4.470 0.000 0.000 0.276 79 S C 0.025 174.559 174.600 -0.111 0.000 1.179 79 S CA -0.631 57.518 58.200 -0.085 0.000 0.992 79 S CB 1.406 64.566 63.200 -0.067 0.000 1.030 79 S HN 0.721 nan 8.310 nan 0.000 0.554 80 S N -0.258 115.324 115.700 -0.197 0.000 2.690 80 S HA 0.459 4.929 4.470 0.000 0.000 0.285 80 S C 0.905 175.451 174.600 -0.091 0.000 1.135 80 S CA -0.491 57.599 58.200 -0.184 0.000 1.020 80 S CB 0.675 63.624 63.200 -0.418 0.000 1.159 80 S HN 0.616 nan 8.310 nan 0.000 0.534 81 V N 0.728 120.622 119.914 -0.033 0.000 2.331 81 V HA 0.119 4.239 4.120 0.000 0.000 0.242 81 V C 1.305 177.403 176.094 0.007 0.000 1.034 81 V CA 1.866 64.162 62.300 -0.006 0.000 1.027 81 V CB -1.176 30.654 31.823 0.012 0.000 0.667 81 V HN 0.970 nan 8.190 nan 0.000 0.457 82 N N -0.355 118.376 118.700 0.051 0.000 2.414 82 N HA 0.518 5.258 4.740 0.000 0.000 0.256 82 N C 0.381 175.980 175.510 0.149 0.000 1.029 82 N CA 0.310 53.409 53.050 0.082 0.000 0.948 82 N CB 0.900 39.445 38.487 0.096 0.000 1.102 82 N HN 0.562 nan 8.380 nan 0.000 0.496 83 G N 0.445 109.301 108.800 0.094 0.000 3.229 83 G HA2 0.545 4.505 3.960 0.000 0.000 0.165 83 G HA3 0.545 4.505 3.960 0.000 0.000 0.165 83 G C 0.347 175.370 174.900 0.204 0.000 1.753 83 G CA -0.040 45.127 45.100 0.112 0.000 1.054 83 G HN 0.604 nan 8.290 nan 0.000 0.544 87 N N 4.088 122.754 118.700 -0.056 0.000 2.738 87 N HA -0.215 4.525 4.740 0.000 0.000 0.249 87 N C 0.970 176.464 175.510 -0.028 0.000 1.047 87 N CA 0.612 53.642 53.050 -0.033 0.000 0.707 87 N CB -0.597 37.875 38.487 -0.024 0.000 0.937 87 N HN 1.243 nan 8.380 nan 0.000 0.545 88 G N -0.644 108.138 108.800 -0.030 0.000 2.189 88 G HA2 -0.374 3.586 3.960 0.000 0.000 0.267 88 G HA3 -0.374 3.586 3.960 0.000 0.000 0.267 88 G C -0.039 174.846 174.900 -0.025 0.000 0.975 88 G CA 1.127 46.212 45.100 -0.025 0.000 0.644 88 G HN 0.509 nan 8.290 nan 0.000 0.537 89 K N -0.001 120.382 120.400 -0.029 0.000 2.345 89 K HA 0.523 4.843 4.320 0.000 0.000 0.255 89 K C -0.328 176.255 176.600 -0.028 0.000 0.934 89 K CA -1.038 55.235 56.287 -0.024 0.000 0.801 89 K CB 1.651 34.141 32.500 -0.017 0.000 1.137 89 K HN -0.002 nan 8.250 nan 0.000 0.424 90 K N 1.988 122.378 120.400 -0.017 0.000 2.416 90 K HA 0.103 4.423 4.320 0.000 0.000 0.283 90 K C -0.449 176.146 176.600 -0.007 0.000 1.037 90 K CA -0.123 56.157 56.287 -0.011 0.000 0.995 90 K CB 0.524 33.021 32.500 -0.004 0.000 0.938 90 K HN 0.455 nan 8.250 nan 0.000 0.475 91 V N 0.584 120.495 119.914 -0.006 0.000 3.001 91 V HA 0.395 4.515 4.120 0.000 0.000 0.314 91 V C 0.352 176.459 176.094 0.021 0.000 1.099 91 V CA -0.755 61.550 62.300 0.009 0.000 0.989 91 V CB 2.169 33.996 31.823 0.006 0.000 1.040 91 V HN 0.585 nan 8.190 nan 0.000 0.434 92 Q N 1.404 121.222 119.800 0.030 0.000 2.107 92 Q HA 0.219 4.559 4.340 0.000 0.000 0.195 92 Q C 0.407 176.433 176.000 0.042 0.000 0.964 92 Q CA 1.592 57.412 55.803 0.028 0.000 0.833 92 Q CB 0.206 28.958 28.738 0.023 0.000 0.910 92 Q HN 1.029 nan 8.270 nan 0.000 0.465 93 E N -0.721 119.513 120.200 0.057 0.000 2.393 93 E HA 0.593 4.943 4.350 0.000 0.000 0.273 93 E C -1.267 175.411 176.600 0.130 0.000 0.918 93 E CA -0.804 55.640 56.400 0.072 0.000 0.773 93 E CB 2.095 31.822 29.700 0.045 0.000 1.275 93 E HN 0.064 nan 8.360 nan 0.000 0.451 94 H N 0.556 119.619 119.070 -0.012 0.000 3.087 94 H HA 0.340 4.896 4.556 0.000 0.000 0.348 94 H C -1.533 173.772 175.328 -0.039 0.000 1.092 94 H CA -0.530 55.505 56.048 -0.021 0.000 1.285 94 H CB 1.245 30.996 29.762 -0.018 0.000 1.875 94 H HN 0.573 nan 8.280 nan 0.000 0.512 95 I N 6.658 126.959 120.570 -0.447 0.000 2.347 95 I HA 0.125 4.295 4.170 0.000 0.000 0.294 95 I C 0.303 176.159 176.117 -0.435 0.000 1.090 95 I CA -0.169 60.929 61.300 -0.337 0.000 1.314 95 I CB 0.126 37.966 38.000 -0.268 0.000 1.423 95 I HN 0.495 nan 8.210 nan 0.000 0.503 96 I N 7.096 127.533 120.570 -0.222 0.000 2.664 96 I HA -0.069 4.101 4.170 0.000 0.000 0.284 96 I C 0.418 176.373 176.117 -0.271 0.000 1.154 96 I CA 0.106 61.299 61.300 -0.178 0.000 1.402 96 I CB -0.165 37.643 38.000 -0.320 0.000 1.395 96 I HN 0.498 nan 8.210 nan 0.000 0.545 97 Q N 4.354 124.128 119.800 -0.043 0.000 2.230 97 Q HA 0.232 4.572 4.340 0.000 0.000 0.253 97 Q C 0.107 176.277 176.000 0.284 0.000 0.919 97 Q CA -0.569 55.273 55.803 0.065 0.000 0.908 97 Q CB 1.580 30.366 28.738 0.079 0.000 1.245 97 Q HN 0.577 nan 8.270 nan 0.000 0.437 98 T N 0.250 115.054 114.554 0.418 0.000 2.831 98 T HA 0.305 4.655 4.350 0.000 0.000 0.291 98 T C 0.994 175.842 174.700 0.248 0.000 0.981 98 T CA 1.539 63.912 62.100 0.456 0.000 1.174 98 T CB -0.375 68.683 68.868 0.316 0.000 0.929 98 T HN 0.801 nan 8.240 nan 0.000 0.532 99 G N 4.297 113.225 108.800 0.215 0.000 2.211 99 G HA2 -0.147 3.813 3.960 0.000 0.000 0.201 99 G HA3 -0.147 3.813 3.960 0.000 0.000 0.201 99 G C -0.191 174.783 174.900 0.124 0.000 0.997 99 G CA -0.194 44.983 45.100 0.128 0.000 0.652 99 G HN 0.698 nan 8.290 nan 0.000 0.500 100 D N 1.002 121.505 120.400 0.171 0.000 2.345 100 D HA 0.431 5.071 4.640 0.000 0.000 0.247 100 D C 0.182 176.534 176.300 0.087 0.000 1.108 100 D CA 0.300 54.375 54.000 0.125 0.000 0.894 100 D CB 1.364 42.258 40.800 0.157 0.000 1.203 100 D HN 0.447 nan 8.370 nan 0.000 0.430 101 E N 2.438 122.658 120.200 0.033 0.000 2.186 101 E HA 0.256 4.606 4.350 0.000 0.000 0.255 101 E C -0.930 175.658 176.600 -0.020 0.000 0.881 101 E CA -0.693 55.715 56.400 0.013 0.000 0.752 101 E CB 0.527 30.231 29.700 0.006 0.000 1.176 101 E HN 0.261 nan 8.360 nan 0.000 0.421 102 I N 5.339 125.897 120.570 -0.021 0.000 2.294 102 I HA 0.090 4.260 4.170 0.000 0.000 0.295 102 I C 0.272 176.364 176.117 -0.043 0.000 1.098 102 I CA -0.178 61.094 61.300 -0.047 0.000 1.277 102 I CB 0.809 38.784 38.000 -0.040 0.000 1.434 102 I HN 0.299 nan 8.210 nan 0.000 0.498 106 P HA 0.309 nan 4.420 nan 0.000 0.262 106 P C 0.211 177.640 177.300 0.214 0.000 1.199 106 P CA 0.772 63.833 63.100 -0.064 0.000 0.763 106 P CB 1.123 32.541 31.700 -0.470 0.000 0.790 107 Q N 0.263 120.124 119.800 0.101 0.000 2.324 107 Q HA -0.167 4.173 4.340 0.000 0.000 0.200 107 Q C -0.643 175.394 176.000 0.063 0.000 0.645 107 Q CA 1.104 56.961 55.803 0.090 0.000 1.377 107 Q CB -1.544 27.268 28.738 0.123 0.000 1.486 107 Q HN 0.338 nan 8.270 nan 0.000 0.796 108 V N 0.383 120.332 119.914 0.059 0.000 2.735 108 V HA 0.949 5.069 4.120 0.000 0.000 0.310 108 V C -1.051 175.032 176.094 -0.018 0.000 1.061 108 V CA 0.574 62.883 62.300 0.015 0.000 0.913 108 V CB 2.198 34.028 31.823 0.013 0.000 1.005 108 V HN 0.623 nan 8.190 nan 0.000 0.428 109 S N 4.702 120.385 115.700 -0.030 0.000 2.578 109 S HA 0.722 5.192 4.470 0.000 0.000 0.272 109 S C -1.178 173.403 174.600 -0.032 0.000 1.145 109 S CA -0.190 57.989 58.200 -0.035 0.000 0.835 109 S CB 1.311 64.498 63.200 -0.022 0.000 1.104 109 S HN 2.022 nan 8.310 nan 0.000 0.458 110 V N -0.433 119.464 119.914 -0.027 0.000 2.531 110 V HA 0.782 4.902 4.120 0.000 0.000 0.301 110 V C -0.492 175.611 176.094 0.016 0.000 1.034 110 V CA -0.853 61.438 62.300 -0.015 0.000 0.865 110 V CB 1.430 33.236 31.823 -0.027 0.000 0.995 110 V HN 1.023 nan 8.190 nan 0.000 0.424 111 R N 3.071 123.587 120.500 0.026 0.000 2.540 111 R HA 0.557 4.897 4.340 0.000 0.000 0.287 111 R C -1.536 174.828 176.300 0.106 0.000 0.980 111 R CA -0.611 55.524 56.100 0.059 0.000 0.966 111 R CB 2.378 32.696 30.300 0.030 0.000 1.106 111 R HN 0.905 nan 8.270 nan 0.000 0.480 112 Y N 0.810 121.123 120.300 0.023 0.000 2.446 112 Y HA 0.353 4.903 4.550 0.000 0.000 0.338 112 Y C -0.804 175.141 175.900 0.076 0.000 1.055 112 Y CA -0.459 57.669 58.100 0.046 0.000 1.101 112 Y CB 1.813 40.310 38.460 0.062 0.000 1.221 112 Y HN 0.538 nan 8.280 nan 0.000 0.460 113 E N 3.744 123.447 120.200 -0.829 0.000 2.343 113 E HA 0.122 4.472 4.350 0.000 0.000 0.278 113 E C -2.269 173.981 176.600 -0.583 0.000 0.910 113 E CA -0.948 55.148 56.400 -0.506 0.000 0.757 113 E CB 2.086 31.657 29.700 -0.215 0.000 1.218 113 E HN 0.577 nan 8.360 nan 0.000 0.435 114 Y N 3.141 123.221 120.300 -0.366 0.000 2.931 114 Y HA 0.295 4.845 4.550 0.000 0.000 0.330 114 Y C -0.307 175.510 175.900 -0.138 0.000 1.115 114 Y CA -0.785 57.195 58.100 -0.200 0.000 1.283 114 Y CB 0.141 38.614 38.460 0.021 0.000 1.215 114 Y HN 0.382 nan 8.280 nan 0.000 0.534 115 R N 2.926 123.281 120.500 -0.243 0.000 2.539 115 R HA 0.242 4.582 4.340 0.000 0.000 0.275 115 R C 1.306 177.414 176.300 -0.319 0.000 1.077 115 R CA -0.076 55.885 56.100 -0.231 0.000 1.097 115 R CB 0.828 31.034 30.300 -0.158 0.000 1.018 115 R HN 0.780 nan 8.270 nan 0.000 0.483 116 R N 2.434 122.794 120.500 -0.233 0.000 2.062 116 R HA 0.029 4.369 4.340 0.000 0.000 0.218 116 R C -0.068 176.144 176.300 -0.147 0.000 1.161 116 R CA 1.170 57.142 56.100 -0.213 0.000 0.994 116 R CB 0.020 30.227 30.300 -0.155 0.000 0.888 116 R HN 0.890 nan 8.270 nan 0.000 0.442 117 R N 0.000 120.436 120.500 -0.107 0.000 2.786 117 R HA 0.000 4.340 4.340 0.000 0.000 0.208 117 R CA 0.000 56.054 56.100 -0.077 0.000 0.921 117 R CB 0.000 30.255 30.300 -0.074 0.000 0.687 117 R HN 0.000 nan 8.270 nan 0.000 0.535