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 3knk_1_S DATA FIRST_RESID 9 DATA SEQUENCE RRKFRVRNRI KRTGRLRLSV FRSLKHIYAQ IIDDEKGVTL VSASSLALKL DATA SEQUENCE KGNKTEVARQ VGRALAEKAL ALGIKQVAFD RGPYKYHGRV KALAEGAREG DATA SEQUENCE G 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 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.275 176.300 -0.042 0.000 0.893 9 R CA 0.000 56.074 56.100 -0.043 0.000 0.921 9 R CB 0.000 30.273 30.300 -0.045 0.000 0.687 10 R N -1.644 118.825 120.500 -0.051 0.000 4.053 10 R HA 0.621 4.961 4.340 -0.000 0.000 0.029 10 R C 1.686 177.947 176.300 -0.065 0.000 0.820 10 R CA 2.116 58.190 56.100 -0.043 0.000 2.812 10 R CB -2.066 28.211 30.300 -0.037 0.000 0.871 10 R HN 2.157 nan 8.270 nan 0.000 0.516 11 K N 0.037 120.371 120.400 -0.110 0.000 2.469 11 K HA 0.058 4.378 4.320 -0.000 0.000 0.121 11 K C 0.606 177.146 176.600 -0.100 0.000 1.360 11 K CA 2.466 58.632 56.287 -0.202 0.000 0.739 11 K CB -2.662 29.601 32.500 -0.395 0.000 0.492 11 K HN 2.129 nan 8.250 nan 0.000 1.030 12 F N -0.365 119.590 119.950 0.009 0.000 2.408 12 F HA 0.762 5.289 4.527 -0.000 0.000 0.344 12 F C 1.207 177.012 175.800 0.009 0.000 1.112 12 F CA -1.850 56.160 58.000 0.015 0.000 1.096 12 F CB 1.508 40.524 39.000 0.026 0.000 1.129 12 F HN 0.497 nan 8.300 nan 0.000 0.486 13 R N 1.869 122.544 120.500 0.291 0.000 2.073 13 R HA 0.104 4.444 4.340 -0.000 0.000 0.229 13 R C 1.099 177.511 176.300 0.186 0.000 1.120 13 R CA 1.584 57.797 56.100 0.187 0.000 0.967 13 R CB -0.525 29.837 30.300 0.103 0.000 0.862 13 R HN 0.787 nan 8.270 nan 0.000 0.436 14 V N -1.478 118.519 119.914 0.138 0.000 0.655 14 V HA -0.442 3.678 4.120 -0.000 0.000 0.092 14 V C -0.147 175.941 176.094 -0.009 0.000 1.262 14 V CA 1.638 63.948 62.300 0.016 0.000 3.210 14 V CB -0.901 30.933 31.823 0.019 0.000 0.439 14 V HN 0.449 nan 8.190 nan 0.000 0.432 15 R N 1.034 121.529 120.500 -0.008 0.000 2.353 15 R HA -0.255 4.085 4.340 -0.000 0.000 0.199 15 R C 0.626 176.898 176.300 -0.047 0.000 0.679 15 R CA 1.297 57.382 56.100 -0.026 0.000 0.456 15 R CB -2.367 27.932 30.300 -0.002 0.000 1.356 15 R HN 0.885 nan 8.270 nan 0.000 0.539 16 N N 0.531 119.170 118.700 -0.103 0.000 2.376 16 N HA -0.058 4.682 4.740 -0.000 0.000 0.177 16 N C 0.755 176.188 175.510 -0.128 0.000 1.024 16 N CA 0.682 53.651 53.050 -0.135 0.000 0.893 16 N CB 0.201 38.488 38.487 -0.332 0.000 0.980 16 N HN 0.542 nan 8.380 nan 0.000 0.439 17 R N 0.656 121.076 120.500 -0.132 0.000 2.649 17 R HA 0.240 4.580 4.340 -0.000 0.000 0.270 17 R C -0.203 176.059 176.300 -0.064 0.000 1.105 17 R CA -0.363 55.675 56.100 -0.103 0.000 1.193 17 R CB 0.587 30.822 30.300 -0.108 0.000 1.120 17 R HN -0.097 nan 8.270 nan 0.000 0.561 18 I N -0.069 120.472 120.570 -0.048 0.000 5.992 18 I HA -0.208 3.962 4.170 -0.000 0.000 0.126 18 I C -0.355 175.745 176.117 -0.029 0.000 1.819 18 I CA 1.114 62.395 61.300 -0.031 0.000 2.037 18 I CB -1.360 36.625 38.000 -0.024 0.000 3.421 18 I HN 1.112 nan 8.210 nan 0.000 0.169 19 K N 1.725 122.105 120.400 -0.033 0.000 2.839 19 K HA 0.134 4.454 4.320 -0.000 0.000 0.182 19 K C -0.801 175.781 176.600 -0.030 0.000 1.579 19 K CA -0.430 55.840 56.287 -0.028 0.000 0.669 19 K CB 0.433 32.915 32.500 -0.031 0.000 1.276 19 K HN 0.110 nan 8.250 nan 0.000 0.410 20 R N 1.068 121.552 120.500 -0.026 0.000 2.412 20 R HA 0.341 4.681 4.340 -0.000 0.000 0.304 20 R C -0.140 176.152 176.300 -0.014 0.000 1.066 20 R CA -0.569 55.518 56.100 -0.023 0.000 0.923 20 R CB 1.403 31.685 30.300 -0.029 0.000 1.156 20 R HN 0.280 nan 8.270 nan 0.000 0.513 21 T N -0.950 113.598 114.554 -0.009 0.000 3.010 21 T HA 0.048 4.397 4.350 -0.000 0.000 0.252 21 T C 1.422 176.121 174.700 -0.002 0.000 0.963 21 T CA 0.559 62.656 62.100 -0.005 0.000 0.952 21 T CB 0.507 69.372 68.868 -0.005 0.000 1.182 21 T HN 0.640 nan 8.240 nan 0.000 0.495 22 G N 2.268 111.068 108.800 0.000 0.000 2.959 22 G HA2 0.033 3.993 3.960 -0.000 0.000 0.203 22 G HA3 0.033 3.993 3.960 -0.000 0.000 0.203 22 G C 0.300 175.204 174.900 0.008 0.000 1.176 22 G CA -0.127 44.976 45.100 0.005 0.000 0.860 22 G HN 0.458 nan 8.290 nan 0.000 0.507 23 R N -2.634 117.869 120.500 0.004 0.000 3.280 23 R HA -0.172 4.168 4.340 -0.000 0.000 0.657 23 R C -0.128 176.178 176.300 0.010 0.000 0.350 23 R CA 0.319 56.422 56.100 0.005 0.000 2.009 23 R CB -0.545 29.758 30.300 0.005 0.000 0.869 23 R HN 0.255 nan 8.270 nan 0.000 0.635 24 L N -0.062 121.166 121.223 0.010 0.000 3.040 24 L HA -0.224 4.116 4.340 -0.000 0.000 0.594 24 L C 0.083 176.965 176.870 0.020 0.000 1.002 24 L CA 1.294 56.144 54.840 0.016 0.000 1.305 24 L CB -0.782 41.291 42.059 0.023 0.000 1.539 24 L HN 0.656 nan 8.230 nan 0.000 0.746 25 R N 3.787 124.293 120.500 0.010 0.000 2.210 25 R HA 0.382 4.722 4.340 -0.000 0.000 0.338 25 R C 0.313 176.620 176.300 0.012 0.000 1.062 25 R CA -0.590 55.511 56.100 0.002 0.000 0.902 25 R CB 0.920 31.208 30.300 -0.020 0.000 1.050 25 R HN 0.436 nan 8.270 nan 0.000 0.461 26 L N 2.992 124.235 121.223 0.032 0.000 2.352 26 L HA 0.198 4.538 4.340 -0.000 0.000 0.272 26 L C -0.246 176.604 176.870 -0.033 0.000 1.109 26 L CA -0.016 54.858 54.840 0.057 0.000 0.952 26 L CB 0.907 43.068 42.059 0.169 0.000 1.314 26 L HN 0.495 nan 8.230 nan 0.000 0.427 27 S N 2.610 118.284 115.700 -0.043 0.000 2.586 27 S HA 0.642 5.112 4.470 -0.000 0.000 0.274 27 S C -0.472 174.099 174.600 -0.049 0.000 1.281 27 S CA -0.499 57.645 58.200 -0.093 0.000 1.035 27 S CB 1.188 64.347 63.200 -0.068 0.000 0.962 27 S HN 0.369 nan 8.310 nan 0.000 0.512 28 V N 5.278 125.144 119.914 -0.081 0.000 2.577 28 V HA 0.467 4.587 4.120 -0.000 0.000 0.303 28 V C -0.680 175.494 176.094 0.134 0.000 1.042 28 V CA -0.823 61.495 62.300 0.030 0.000 0.872 28 V CB 1.406 33.213 31.823 -0.027 0.000 0.998 28 V HN 0.892 nan 8.190 nan 0.000 0.423 29 F N 4.352 124.307 119.950 0.009 0.000 2.458 29 F HA 0.863 5.390 4.527 -0.000 0.000 0.330 29 F C 0.039 175.864 175.800 0.041 0.000 1.082 29 F CA -0.872 57.114 58.000 -0.023 0.000 0.995 29 F CB 1.619 40.549 39.000 -0.116 0.000 1.170 29 F HN 0.506 nan 8.300 nan 0.000 0.478 30 R N 3.383 123.822 120.500 -0.102 0.000 2.561 30 R HA 0.458 4.798 4.340 -0.000 0.000 0.297 30 R C -1.855 174.106 176.300 -0.565 0.000 0.969 30 R CA -0.516 55.431 56.100 -0.255 0.000 0.879 30 R CB 1.811 32.095 30.300 -0.027 0.000 1.178 30 R HN 0.574 nan 8.270 nan 0.000 0.445 31 S N 4.309 119.755 115.700 -0.424 0.000 2.575 31 S HA 0.319 4.789 4.470 -0.000 0.000 0.278 31 S C 1.081 175.640 174.600 -0.068 0.000 1.139 31 S CA -0.751 57.268 58.200 -0.301 0.000 0.954 31 S CB 0.764 63.718 63.200 -0.410 0.000 1.054 31 S HN 0.716 nan 8.310 nan 0.000 0.483 32 L N 2.972 124.179 121.223 -0.026 0.000 2.318 32 L HA -0.291 4.049 4.340 -0.000 0.000 0.227 32 L C 1.935 178.806 176.870 0.001 0.000 1.110 32 L CA 1.560 56.401 54.840 0.003 0.000 0.840 32 L CB -0.466 41.606 42.059 0.022 0.000 0.913 32 L HN 0.592 nan 8.230 nan 0.000 0.451 33 K N -2.036 118.386 120.400 0.038 0.000 2.438 33 K HA 0.248 4.568 4.320 -0.000 0.000 0.206 33 K C 0.253 176.673 176.600 -0.300 0.000 1.081 33 K CA 0.122 56.361 56.287 -0.080 0.000 1.053 33 K CB 0.707 33.181 32.500 -0.044 0.000 0.908 33 K HN 0.449 nan 8.250 nan 0.000 0.556 34 H N -0.905 118.150 119.070 -0.025 0.000 3.199 34 H HA 0.447 5.003 4.556 -0.000 0.000 0.292 34 H C -0.967 174.354 175.328 -0.012 0.000 1.600 34 H CA -0.873 55.174 56.048 -0.002 0.000 1.235 34 H CB 2.304 32.124 29.762 0.096 0.000 1.839 34 H HN -0.084 nan 8.280 nan 0.000 0.623 35 I N 1.015 121.727 120.570 0.237 0.000 2.740 35 I HA 0.119 4.289 4.170 -0.000 0.000 0.275 35 I C -1.808 174.480 176.117 0.284 0.000 1.453 35 I CA -0.415 60.997 61.300 0.186 0.000 1.151 35 I CB 0.289 38.340 38.000 0.085 0.000 1.477 35 I HN 0.308 nan 8.210 nan 0.000 0.428 36 Y N 5.849 126.177 120.300 0.047 0.000 2.436 36 Y HA 0.886 5.436 4.550 -0.000 0.000 0.336 36 Y C 0.675 176.642 175.900 0.112 0.000 1.318 36 Y CA -0.758 57.405 58.100 0.105 0.000 1.493 36 Y CB 1.165 39.730 38.460 0.176 0.000 1.547 36 Y HN 0.676 nan 8.280 nan 0.000 0.549 37 A N 0.654 123.636 122.820 0.271 0.000 2.528 37 A HA 0.529 4.849 4.320 -0.000 0.000 0.306 37 A C -1.486 176.173 177.584 0.124 0.000 1.042 37 A CA -0.909 51.229 52.037 0.168 0.000 0.950 37 A CB 0.444 19.529 19.000 0.141 0.000 1.374 37 A HN 0.672 nan 8.150 nan 0.000 0.387 38 Q N 1.817 121.673 119.800 0.093 0.000 2.399 38 Q HA 0.675 5.015 4.340 -0.000 0.000 0.276 38 Q C -0.701 175.326 176.000 0.047 0.000 1.098 38 Q CA -1.036 54.806 55.803 0.066 0.000 0.827 38 Q CB 2.434 31.204 28.738 0.054 0.000 1.386 38 Q HN 0.596 nan 8.270 nan 0.000 0.443 39 I N 2.737 123.332 120.570 0.041 0.000 2.442 39 I HA 0.266 4.436 4.170 -0.000 0.000 0.279 39 I C -0.380 175.750 176.117 0.021 0.000 1.081 39 I CA -0.207 61.114 61.300 0.035 0.000 1.197 39 I CB 0.068 38.092 38.000 0.039 0.000 1.394 39 I HN 0.614 nan 8.210 nan 0.000 0.488 40 I N 4.172 124.749 120.570 0.010 0.000 2.270 40 I HA 0.000 4.170 4.170 -0.000 0.000 0.300 40 I C 0.562 176.678 176.117 -0.000 0.000 1.186 40 I CA -0.228 61.072 61.300 0.001 0.000 1.431 40 I CB -0.098 37.895 38.000 -0.012 0.000 1.485 40 I HN 0.407 nan 8.210 nan 0.000 0.650 41 D N 5.068 125.470 120.400 0.004 0.000 2.349 41 D HA 0.016 4.656 4.640 -0.000 0.000 0.266 41 D C 0.282 176.581 176.300 -0.002 0.000 1.293 41 D CA 0.157 54.159 54.000 0.003 0.000 0.926 41 D CB 0.558 41.361 40.800 0.006 0.000 1.090 41 D HN 0.350 nan 8.370 nan 0.000 0.502 42 D N 1.909 122.305 120.400 -0.006 0.000 2.105 42 D HA 0.017 4.657 4.640 -0.000 0.000 0.277 42 D C 0.371 176.667 176.300 -0.006 0.000 1.144 42 D CA -0.120 53.875 54.000 -0.009 0.000 1.004 42 D CB 0.044 40.837 40.800 -0.013 0.000 1.150 42 D HN 0.405 nan 8.370 nan 0.000 0.494 43 E N 0.126 120.322 120.200 -0.007 0.000 2.162 43 E HA -0.325 4.025 4.350 -0.000 0.000 0.209 43 E C 0.220 176.818 176.600 -0.004 0.000 1.328 43 E CA 1.040 57.437 56.400 -0.005 0.000 0.712 43 E CB -0.505 29.192 29.700 -0.004 0.000 1.107 43 E HN 0.391 nan 8.360 nan 0.000 0.347 44 K N -2.762 117.635 120.400 -0.004 0.000 2.866 44 K HA 0.026 4.346 4.320 -0.000 0.000 0.277 44 K C 0.735 177.333 176.600 -0.004 0.000 2.969 44 K CA 0.515 56.800 56.287 -0.003 0.000 1.556 44 K CB -0.537 31.962 32.500 -0.001 0.000 3.184 44 K HN 0.260 nan 8.250 nan 0.000 0.294 45 G N 0.898 109.696 108.800 -0.004 0.000 2.198 45 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.156 45 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.156 45 G C -0.584 174.314 174.900 -0.003 0.000 1.012 45 G CA -0.012 45.085 45.100 -0.005 0.000 0.692 45 G HN 0.201 nan 8.290 nan 0.000 0.492 46 V N 1.570 121.485 119.914 0.001 0.000 2.686 46 V HA 0.558 4.678 4.120 -0.000 0.000 0.295 46 V C 0.781 176.879 176.094 0.007 0.000 1.057 46 V CA 0.290 62.592 62.300 0.004 0.000 1.012 46 V CB 1.674 33.500 31.823 0.005 0.000 1.006 46 V HN 0.235 nan 8.190 nan 0.000 0.477 47 T N 6.294 120.854 114.554 0.010 0.000 3.005 47 T HA 0.218 4.568 4.350 -0.000 0.000 0.323 47 T C 1.088 175.799 174.700 0.018 0.000 1.131 47 T CA -0.304 61.806 62.100 0.016 0.000 0.977 47 T CB 0.467 69.348 68.868 0.021 0.000 1.055 47 T HN 0.380 nan 8.240 nan 0.000 0.562 48 L N 3.765 124.999 121.223 0.018 0.000 1.997 48 L HA -0.079 4.261 4.340 -0.000 0.000 0.216 48 L C 0.932 177.815 176.870 0.022 0.000 1.074 48 L CA 1.764 56.615 54.840 0.018 0.000 0.763 48 L CB -0.329 41.741 42.059 0.019 0.000 0.890 48 L HN 0.385 nan 8.230 nan 0.000 0.434 49 V N -2.286 117.645 119.914 0.028 0.000 3.078 49 V HA 0.663 4.783 4.120 -0.000 0.000 0.311 49 V C -0.499 175.620 176.094 0.040 0.000 1.138 49 V CA -0.456 61.863 62.300 0.032 0.000 1.007 49 V CB 2.117 33.959 31.823 0.032 0.000 1.045 49 V HN 0.244 nan 8.190 nan 0.000 0.432 50 S N 0.897 116.622 115.700 0.041 0.000 2.627 50 S HA 0.980 5.450 4.470 -0.000 0.000 0.283 50 S C -0.767 173.860 174.600 0.045 0.000 1.127 50 S CA -0.357 57.875 58.200 0.053 0.000 0.863 50 S CB 2.307 65.540 63.200 0.055 0.000 1.121 50 S HN 1.953 nan 8.310 nan 0.000 0.479 51 A N 1.463 124.314 122.820 0.051 0.000 2.513 51 A HA 0.684 5.004 4.320 -0.000 0.000 0.285 51 A C -0.257 177.328 177.584 0.002 0.000 1.047 51 A CA -0.616 51.437 52.037 0.027 0.000 0.864 51 A CB 0.624 19.648 19.000 0.040 0.000 1.373 51 A HN 1.439 nan 8.150 nan 0.000 0.403 52 S N 1.375 117.032 115.700 -0.070 0.000 2.646 52 S HA 0.689 5.159 4.470 -0.000 0.000 0.276 52 S C 1.068 175.574 174.600 -0.156 0.000 1.222 52 S CA 0.219 58.288 58.200 -0.218 0.000 1.014 52 S CB 1.688 64.698 63.200 -0.316 0.000 0.991 52 S HN 1.252 nan 8.310 nan 0.000 0.533 53 S N 0.423 116.005 115.700 -0.195 0.000 2.303 53 S HA 0.080 4.550 4.470 -0.000 0.000 0.170 53 S C 1.516 176.097 174.600 -0.031 0.000 1.226 53 S CA 0.047 58.213 58.200 -0.057 0.000 1.750 53 S CB -0.685 62.525 63.200 0.016 0.000 0.714 53 S HN 0.612 nan 8.310 nan 0.000 0.383 54 L N 1.762 123.021 121.223 0.061 0.000 2.465 54 L HA 0.157 4.497 4.340 -0.000 0.000 0.224 54 L C 2.541 179.448 176.870 0.062 0.000 1.145 54 L CA 1.303 56.167 54.840 0.040 0.000 0.834 54 L CB -2.063 39.966 42.059 -0.049 0.000 0.944 54 L HN 0.592 nan 8.230 nan 0.000 0.451 55 A N -0.721 122.092 122.820 -0.013 0.000 2.239 55 A HA -0.082 4.238 4.320 -0.000 0.000 0.209 55 A C 2.247 179.783 177.584 -0.080 0.000 1.171 55 A CA 0.841 52.813 52.037 -0.108 0.000 0.768 55 A CB -0.182 18.631 19.000 -0.312 0.000 0.790 55 A HN 0.423 nan 8.150 nan 0.000 0.478 56 L N -3.242 117.944 121.223 -0.061 0.000 2.453 56 L HA 0.315 4.655 4.340 -0.000 0.000 0.190 56 L C 1.536 178.392 176.870 -0.024 0.000 1.093 56 L CA 1.444 56.258 54.840 -0.042 0.000 0.834 56 L CB 0.209 42.243 42.059 -0.042 0.000 1.090 56 L HN 0.361 nan 8.230 nan 0.000 0.489 57 K N -2.706 117.681 120.400 -0.022 0.000 2.963 57 K HA 0.089 4.409 4.320 -0.000 0.000 0.284 57 K C -0.952 175.633 176.600 -0.026 0.000 2.944 57 K CA 0.017 56.294 56.287 -0.017 0.000 1.586 57 K CB -0.094 32.397 32.500 -0.015 0.000 3.161 57 K HN -0.089 nan 8.250 nan 0.000 0.322 58 L N 2.389 123.595 121.223 -0.028 0.000 1.204 58 L HA -0.268 4.072 4.340 -0.000 0.000 0.371 58 L C 0.365 177.210 176.870 -0.043 0.000 1.004 58 L CA 1.380 56.199 54.840 -0.035 0.000 1.196 58 L CB -0.821 41.213 42.059 -0.042 0.000 0.067 58 L HN 0.496 nan 8.230 nan 0.000 0.280 59 K N 1.120 121.496 120.400 -0.040 0.000 2.722 59 K HA 0.289 4.609 4.320 -0.000 0.000 0.298 59 K C 1.107 177.675 176.600 -0.054 0.000 1.093 59 K CA 0.850 57.113 56.287 -0.040 0.000 0.935 59 K CB -0.238 32.242 32.500 -0.034 0.000 1.038 59 K HN 0.876 nan 8.250 nan 0.000 0.465 60 G N -0.599 108.172 108.800 -0.048 0.000 3.695 60 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.277 60 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.277 60 G C 0.520 175.389 174.900 -0.052 0.000 1.001 60 G CA -0.216 44.850 45.100 -0.055 0.000 0.837 60 G HN 0.606 nan 8.290 nan 0.000 0.492 61 N N 0.007 118.678 118.700 -0.047 0.000 2.202 61 N HA 0.017 4.757 4.740 -0.000 0.000 0.191 61 N C 1.256 176.737 175.510 -0.047 0.000 1.054 61 N CA 0.896 53.921 53.050 -0.041 0.000 0.877 61 N CB 0.124 38.590 38.487 -0.035 0.000 1.057 61 N HN -0.012 nan 8.380 nan 0.000 0.456 62 K N -1.987 118.384 120.400 -0.048 0.000 8.039 62 K HA -0.107 4.213 4.320 -0.000 0.000 0.194 62 K C 1.689 178.265 176.600 -0.040 0.000 1.599 62 K CA 1.161 57.418 56.287 -0.049 0.000 0.949 62 K CB -1.685 30.789 32.500 -0.043 0.000 0.400 62 K HN 0.423 nan 8.250 nan 0.000 0.421 63 T N 1.476 116.007 114.554 -0.039 0.000 2.620 63 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 63 T C 1.678 176.355 174.700 -0.040 0.000 1.044 63 T CA 2.217 64.291 62.100 -0.043 0.000 1.161 63 T CB -0.353 68.485 68.868 -0.050 0.000 0.862 63 T HN 0.470 nan 8.240 nan 0.000 0.438 64 E N 0.491 120.669 120.200 -0.037 0.000 2.347 64 E HA -0.050 4.300 4.350 -0.000 0.000 0.196 64 E C 1.925 178.508 176.600 -0.028 0.000 1.008 64 E CA 0.367 56.748 56.400 -0.032 0.000 0.852 64 E CB -0.018 29.664 29.700 -0.030 0.000 0.783 64 E HN 0.450 nan 8.360 nan 0.000 0.505 65 V N 0.452 120.348 119.914 -0.031 0.000 2.649 65 V HA -0.065 4.055 4.120 -0.000 0.000 0.248 65 V C 2.264 178.346 176.094 -0.019 0.000 1.054 65 V CA 1.219 63.500 62.300 -0.031 0.000 1.073 65 V CB -0.139 31.657 31.823 -0.046 0.000 0.699 65 V HN 0.348 nan 8.190 nan 0.000 0.463 66 A N 0.311 123.123 122.820 -0.014 0.000 1.858 66 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 66 A C 2.378 179.967 177.584 0.010 0.000 1.190 66 A CA 1.501 53.542 52.037 0.006 0.000 0.617 66 A CB -0.522 18.482 19.000 0.006 0.000 0.827 66 A HN 0.345 nan 8.150 nan 0.000 0.443 67 R N -0.258 120.239 120.500 -0.004 0.000 2.168 67 R HA -0.245 4.095 4.340 -0.000 0.000 0.242 67 R C 2.384 178.685 176.300 0.002 0.000 1.123 67 R CA 2.231 58.328 56.100 -0.005 0.000 0.928 67 R CB -1.122 29.169 30.300 -0.017 0.000 0.873 67 R HN 0.776 nan 8.270 nan 0.000 0.434 68 Q N -0.176 119.621 119.800 -0.004 0.000 2.029 68 Q HA -0.180 4.160 4.340 -0.000 0.000 0.209 68 Q C 2.181 178.184 176.000 0.005 0.000 0.999 68 Q CA 2.030 57.831 55.803 -0.003 0.000 0.857 68 Q CB -0.633 28.099 28.738 -0.010 0.000 0.926 68 Q HN 0.260 nan 8.270 nan 0.000 0.415 69 V N 0.956 120.875 119.914 0.008 0.000 2.324 69 V HA -0.227 3.893 4.120 -0.000 0.000 0.250 69 V C 2.108 178.223 176.094 0.035 0.000 1.060 69 V CA 2.535 64.845 62.300 0.017 0.000 1.042 69 V CB -1.121 30.713 31.823 0.018 0.000 0.650 69 V HN 0.555 nan 8.190 nan 0.000 0.450 70 G N -0.162 108.665 108.800 0.044 0.000 2.574 70 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.220 70 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.220 70 G C 1.647 176.573 174.900 0.045 0.000 1.173 70 G CA 1.276 46.413 45.100 0.061 0.000 0.772 70 G HN 0.551 nan 8.290 nan 0.000 0.585 71 R N 0.587 121.103 120.500 0.027 0.000 2.091 71 R HA -0.008 4.332 4.340 -0.000 0.000 0.238 71 R C 3.074 179.386 176.300 0.020 0.000 1.136 71 R CA 1.208 57.320 56.100 0.019 0.000 0.959 71 R CB -0.494 29.812 30.300 0.009 0.000 0.856 71 R HN 0.374 nan 8.270 nan 0.000 0.437 72 A N 1.343 124.175 122.820 0.019 0.000 1.873 72 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 72 A C 2.167 179.766 177.584 0.024 0.000 1.193 72 A CA 1.411 53.458 52.037 0.017 0.000 0.629 72 A CB -0.743 18.264 19.000 0.012 0.000 0.826 72 A HN 0.317 nan 8.150 nan 0.000 0.447 73 L N -1.114 120.131 121.223 0.037 0.000 2.083 73 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 73 L C 2.936 179.831 176.870 0.041 0.000 1.083 73 L CA 1.090 55.958 54.840 0.046 0.000 0.752 73 L CB -0.548 41.552 42.059 0.068 0.000 0.899 73 L HN 0.502 nan 8.230 nan 0.000 0.433 74 A N 0.157 123.000 122.820 0.038 0.000 1.849 74 A HA -0.315 4.005 4.320 -0.000 0.000 0.216 74 A C 1.951 179.549 177.584 0.023 0.000 1.225 74 A CA 2.077 54.132 52.037 0.031 0.000 0.653 74 A CB -0.985 18.030 19.000 0.024 0.000 0.844 74 A HN 0.493 nan 8.150 nan 0.000 0.453 75 E N -0.301 119.909 120.200 0.018 0.000 2.253 75 E HA -0.233 4.117 4.350 -0.000 0.000 0.202 75 E C 1.607 178.216 176.600 0.015 0.000 1.014 75 E CA 1.454 57.862 56.400 0.014 0.000 0.823 75 E CB -0.217 29.489 29.700 0.010 0.000 0.736 75 E HN 0.553 nan 8.360 nan 0.000 0.478 76 K N -0.696 119.715 120.400 0.019 0.000 2.551 76 K HA 0.042 4.362 4.320 -0.000 0.000 0.192 76 K C 1.158 177.771 176.600 0.021 0.000 1.027 76 K CA 0.352 56.651 56.287 0.019 0.000 1.059 76 K CB 0.452 32.965 32.500 0.022 0.000 0.831 76 K HN 0.059 nan 8.250 nan 0.000 0.508 77 A N 0.228 123.061 122.820 0.022 0.000 1.989 77 A HA 0.133 4.453 4.320 -0.000 0.000 0.201 77 A C 1.659 179.253 177.584 0.017 0.000 1.720 77 A CA -0.202 51.848 52.037 0.022 0.000 0.956 77 A CB -0.274 18.743 19.000 0.028 0.000 1.094 77 A HN 0.075 nan 8.150 nan 0.000 0.561 78 L N 0.517 121.750 121.223 0.016 0.000 1.952 78 L HA -0.270 4.070 4.340 -0.000 0.000 0.231 78 L C 2.665 179.542 176.870 0.010 0.000 1.088 78 L CA 1.894 56.742 54.840 0.012 0.000 0.802 78 L CB -1.003 41.063 42.059 0.011 0.000 0.903 78 L HN 0.347 nan 8.230 nan 0.000 0.439 79 A N -1.053 121.773 122.820 0.009 0.000 2.272 79 A HA -0.061 4.259 4.320 -0.000 0.000 0.213 79 A C 1.965 179.554 177.584 0.008 0.000 1.183 79 A CA 1.260 53.302 52.037 0.008 0.000 0.719 79 A CB -0.552 18.452 19.000 0.007 0.000 0.771 79 A HN 0.426 nan 8.150 nan 0.000 0.484 80 L N -2.694 118.536 121.223 0.010 0.000 2.701 80 L HA 0.444 4.784 4.340 -0.000 0.000 0.238 80 L C 1.166 178.042 176.870 0.011 0.000 1.106 80 L CA 1.385 56.231 54.840 0.011 0.000 0.898 80 L CB 0.502 42.569 42.059 0.013 0.000 1.188 80 L HN 0.572 nan 8.230 nan 0.000 0.508 81 G N 0.148 108.954 108.800 0.011 0.000 2.189 81 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.113 81 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.113 81 G C -0.097 174.811 174.900 0.012 0.000 1.038 81 G CA -0.058 45.048 45.100 0.010 0.000 0.704 81 G HN 0.108 nan 8.290 nan 0.000 0.490 82 I N -1.082 119.497 120.570 0.014 0.000 3.108 82 I HA 0.704 4.874 4.170 -0.000 0.000 0.312 82 I C 0.731 176.857 176.117 0.016 0.000 1.095 82 I CA -0.922 60.389 61.300 0.017 0.000 1.000 82 I CB 2.170 40.183 38.000 0.022 0.000 1.229 82 I HN 0.101 nan 8.210 nan 0.000 0.454 83 K N 1.070 121.480 120.400 0.017 0.000 2.055 83 K HA 0.080 4.400 4.320 -0.000 0.000 0.128 83 K C -0.826 175.783 176.600 0.014 0.000 1.918 83 K CA -0.088 56.207 56.287 0.014 0.000 0.985 83 K CB 0.697 33.202 32.500 0.010 0.000 1.971 83 K HN 0.602 nan 8.250 nan 0.000 0.385 84 Q N 0.694 120.505 119.800 0.019 0.000 2.443 84 Q HA 0.352 4.692 4.340 -0.000 0.000 0.241 84 Q C -1.130 174.886 176.000 0.027 0.000 0.880 84 Q CA -0.549 55.266 55.803 0.019 0.000 0.974 84 Q CB 1.644 30.390 28.738 0.013 0.000 1.482 84 Q HN 0.031 nan 8.270 nan 0.000 0.448 85 V N 0.060 119.997 119.914 0.038 0.000 6.890 85 V HA 1.093 5.213 4.120 -0.000 0.000 0.285 85 V C -0.618 175.510 176.094 0.057 0.000 1.685 85 V CA -0.343 61.986 62.300 0.050 0.000 0.613 85 V CB 0.717 32.583 31.823 0.072 0.000 1.612 85 V HN 0.943 nan 8.190 nan 0.000 0.363 86 A N -1.039 121.835 122.820 0.090 0.000 2.605 86 A HA 0.768 5.088 4.320 -0.000 0.000 0.294 86 A C -1.560 176.145 177.584 0.201 0.000 1.062 86 A CA -0.302 51.797 52.037 0.102 0.000 0.682 86 A CB 1.308 20.338 19.000 0.049 0.000 1.278 86 A HN 0.748 nan 8.150 nan 0.000 0.410 87 F N 0.830 120.769 119.950 -0.018 0.000 2.348 87 F HA 0.623 5.150 4.527 -0.000 0.000 0.308 87 F C 0.844 176.617 175.800 -0.045 0.000 1.175 87 F CA 0.029 58.026 58.000 -0.005 0.000 1.080 87 F CB 1.180 40.190 39.000 0.016 0.000 1.341 87 F HN 0.795 nan 8.300 nan 0.000 0.518 88 D N -0.412 119.567 120.400 -0.702 0.000 3.766 88 D HA 0.178 4.818 4.640 -0.000 0.000 0.154 88 D C -0.906 175.038 176.300 -0.594 0.000 1.496 88 D CA -0.013 53.672 54.000 -0.525 0.000 1.389 88 D CB 0.890 41.475 40.800 -0.358 0.000 1.737 88 D HN 0.277 nan 8.370 nan 0.000 0.404 89 R N 0.422 120.680 120.500 -0.403 0.000 1.430 89 R HA -0.099 4.241 4.340 -0.000 0.000 0.404 89 R C 0.572 176.719 176.300 -0.254 0.000 1.314 89 R CA 0.750 56.725 56.100 -0.208 0.000 1.171 89 R CB -1.469 28.836 30.300 0.009 0.000 3.410 89 R HN 0.615 nan 8.270 nan 0.000 0.488 90 G N 5.918 114.615 108.800 -0.172 0.000 2.529 90 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.167 90 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.167 90 G C -1.463 173.403 174.900 -0.057 0.000 1.615 90 G CA 0.583 45.574 45.100 -0.182 0.000 0.885 90 G HN 0.500 nan 8.290 nan 0.000 0.394 91 P HA -0.044 nan 4.420 nan 0.000 0.261 91 P C 0.779 178.134 177.300 0.092 0.000 1.288 91 P CA 0.474 63.515 63.100 -0.098 0.000 0.751 91 P CB -0.599 30.846 31.700 -0.426 0.000 1.103 92 Y N 1.044 121.290 120.300 -0.090 0.000 1.681 92 Y HA -0.288 4.262 4.550 -0.000 0.000 0.166 92 Y C 0.822 176.744 175.900 0.037 0.000 0.885 92 Y CA 0.904 58.995 58.100 -0.015 0.000 0.810 92 Y CB -1.762 36.696 38.460 -0.004 0.000 0.765 92 Y HN 0.091 nan 8.280 nan 0.000 0.630 93 K N -1.644 118.023 120.400 -1.221 0.000 4.683 93 K HA -0.224 4.096 4.320 -0.000 0.000 0.872 93 K C -1.218 175.083 176.600 -0.499 0.000 1.421 93 K CA 0.757 56.520 56.287 -0.874 0.000 1.471 93 K CB -2.197 30.124 32.500 -0.298 0.000 2.620 93 K HN 0.679 nan 8.250 nan 0.000 0.261 94 Y N 4.081 123.974 120.300 -0.679 0.000 2.847 94 Y HA 0.110 4.660 4.550 -0.000 0.000 0.370 94 Y C 0.247 176.164 175.900 0.029 0.000 1.335 94 Y CA 1.958 59.987 58.100 -0.119 0.000 1.693 94 Y CB -0.003 38.469 38.460 0.020 0.000 1.209 94 Y HN 0.670 nan 8.280 nan 0.000 0.517 95 H N 2.608 121.531 119.070 -0.245 0.000 2.951 95 H HA 0.429 4.985 4.556 -0.000 0.000 0.292 95 H C 0.686 175.902 175.328 -0.187 0.000 1.412 95 H CA -0.196 55.724 56.048 -0.213 0.000 1.206 95 H CB 0.506 30.197 29.762 -0.118 0.000 1.862 95 H HN 0.672 nan 8.280 nan 0.000 0.502 96 G N 1.825 110.200 108.800 -0.708 0.000 2.879 96 G HA2 -0.493 3.467 3.960 -0.000 0.000 0.353 96 G HA3 -0.493 3.467 3.960 -0.000 0.000 0.353 96 G C 0.955 175.720 174.900 -0.225 0.000 1.182 96 G CA 1.625 46.512 45.100 -0.354 0.000 0.957 96 G HN 0.900 nan 8.290 nan 0.000 0.587 97 R N 1.087 121.520 120.500 -0.112 0.000 2.447 97 R HA 0.289 4.629 4.340 -0.000 0.000 0.215 97 R C 1.336 177.595 176.300 -0.068 0.000 1.130 97 R CA 0.679 56.743 56.100 -0.060 0.000 1.075 97 R CB -1.343 28.960 30.300 0.005 0.000 0.824 97 R HN 1.216 nan 8.270 nan 0.000 0.484 98 V N 2.522 122.315 119.914 -0.203 0.000 3.014 98 V HA -0.203 3.917 4.120 -0.000 0.000 0.287 98 V C 0.602 176.647 176.094 -0.082 0.000 1.114 98 V CA 0.604 62.730 62.300 -0.290 0.000 1.259 98 V CB 0.028 31.589 31.823 -0.437 0.000 0.794 98 V HN 0.402 nan 8.190 nan 0.000 0.438 99 K N 5.358 125.798 120.400 0.067 0.000 2.589 99 K HA 0.019 4.339 4.320 -0.000 0.000 0.195 99 K C 1.436 178.036 176.600 0.000 0.000 1.040 99 K CA 0.942 57.288 56.287 0.099 0.000 0.950 99 K CB -1.105 31.569 32.500 0.290 0.000 0.781 99 K HN 1.117 nan 8.250 nan 0.000 0.486 100 A N 2.706 125.500 122.820 -0.042 0.000 3.574 100 A HA -0.110 4.210 4.320 -0.000 0.000 0.296 100 A C 0.521 178.088 177.584 -0.028 0.000 2.193 100 A CA 0.410 52.422 52.037 -0.041 0.000 1.319 100 A CB -1.455 17.520 19.000 -0.040 0.000 0.683 100 A HN 0.265 nan 8.150 nan 0.000 0.472 101 L N -2.183 119.026 121.223 -0.023 0.000 2.352 101 L HA 0.875 5.215 4.340 -0.000 0.000 0.269 101 L C 0.809 177.672 176.870 -0.013 0.000 1.034 101 L CA -0.195 54.640 54.840 -0.008 0.000 0.806 101 L CB -0.074 41.992 42.059 0.012 0.000 1.244 101 L HN 0.337 nan 8.230 nan 0.000 0.447 102 A N 1.414 124.229 122.820 -0.007 0.000 1.935 102 A HA -0.022 4.298 4.320 -0.000 0.000 0.211 102 A C 1.612 179.194 177.584 -0.004 0.000 1.388 102 A CA 0.997 53.030 52.037 -0.007 0.000 0.600 102 A CB -0.784 18.213 19.000 -0.005 0.000 1.011 102 A HN 0.897 nan 8.150 nan 0.000 0.481 103 E N -0.045 120.156 120.200 0.002 0.000 2.435 103 E HA -0.264 4.086 4.350 -0.000 0.000 0.242 103 E C 1.267 177.871 176.600 0.007 0.000 1.125 103 E CA 1.384 57.787 56.400 0.005 0.000 1.067 103 E CB -1.726 27.981 29.700 0.010 0.000 0.903 103 E HN 0.602 nan 8.360 nan 0.000 0.466 104 G N 0.355 109.160 108.800 0.009 0.000 2.248 104 G HA2 0.195 4.155 3.960 -0.000 0.000 0.260 104 G HA3 0.195 4.155 3.960 -0.000 0.000 0.260 104 G C 0.413 175.313 174.900 -0.000 0.000 1.214 104 G CA 0.470 45.577 45.100 0.011 0.000 0.979 104 G HN 0.302 nan 8.290 nan 0.000 0.454 105 A N 3.621 126.444 122.820 0.005 0.000 2.630 105 A HA 0.271 4.591 4.320 -0.000 0.000 0.290 105 A C 1.956 179.540 177.584 0.000 0.000 1.267 105 A CA -0.292 51.745 52.037 -0.000 0.000 0.950 105 A CB -0.022 18.980 19.000 0.002 0.000 1.144 105 A HN 0.613 nan 8.150 nan 0.000 0.527 106 R N 0.652 121.153 120.500 0.002 0.000 2.200 106 R HA 0.036 4.376 4.340 -0.000 0.000 0.208 106 R C -0.707 175.587 176.300 -0.010 0.000 1.033 106 R CA 1.266 57.370 56.100 0.006 0.000 1.000 106 R CB -0.119 30.197 30.300 0.027 0.000 0.906 106 R HN 0.388 nan 8.270 nan 0.000 0.462 107 E N -2.703 117.480 120.200 -0.028 0.000 7.533 107 E HA -0.058 4.292 4.350 -0.000 0.000 0.371 107 E C 0.030 176.581 176.600 -0.082 0.000 0.627 107 E CA 1.116 57.490 56.400 -0.044 0.000 1.217 107 E CB -1.152 28.530 29.700 -0.030 0.000 0.935 107 E HN 0.373 nan 8.360 nan 0.000 0.262 108 G N 0.934 109.675 108.800 -0.098 0.000 2.268 108 G HA2 0.096 4.056 3.960 -0.000 0.000 0.240 108 G HA3 0.096 4.056 3.960 -0.000 0.000 0.240 108 G C 0.862 175.609 174.900 -0.255 0.000 1.010 108 G CA 0.712 45.722 45.100 -0.150 0.000 0.618 108 G HN 1.697 nan 8.290 nan 0.000 0.516 109 G N 0.000 108.620 108.800 -0.301 0.000 5.446 109 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 109 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 109 G CA 0.000 nan 45.100 nan 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925