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 3diw_1_B DATA FIRST_RESID 11 DATA SEQUENCE AVVQRVEIHK LRQGENLILG FSIGGGIDQD PSQNPFSEDK TDKGIYVTRV DATA SEQUENCE SEGGPAEIAG LQIGDKIMQV NGWDMTMVTH DQARKRLTKR SEEVVRLLVT DATA SEQUENCE RQSLQK 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.582 177.584 -0.004 0.000 1.274 11 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 11 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 12 V N 1.225 121.136 119.914 -0.005 0.000 2.808 12 V HA 0.755 4.873 4.120 -0.004 0.000 0.308 12 V C -0.207 175.878 176.094 -0.015 0.000 1.099 12 V CA -0.427 61.867 62.300 -0.009 0.000 0.920 12 V CB 2.155 33.973 31.823 -0.008 0.000 1.014 12 V HN 1.300 nan 8.190 nan 0.000 0.425 13 V N 2.133 122.036 119.914 -0.019 0.000 2.680 13 V HA 0.822 4.940 4.120 -0.004 0.000 0.309 13 V C -0.714 175.364 176.094 -0.027 0.000 1.052 13 V CA -0.695 61.589 62.300 -0.027 0.000 0.908 13 V CB 1.661 33.467 31.823 -0.029 0.000 1.001 13 V HN 0.989 nan 8.190 nan 0.000 0.431 14 Q N 2.907 122.687 119.800 -0.034 0.000 2.266 14 Q HA 0.550 4.888 4.340 -0.004 0.000 0.261 14 Q C -0.351 175.626 176.000 -0.037 0.000 0.985 14 Q CA -0.800 54.983 55.803 -0.032 0.000 0.873 14 Q CB 2.022 30.739 28.738 -0.034 0.000 1.306 14 Q HN 0.894 nan 8.270 nan 0.000 0.447 15 R N 2.340 122.823 120.500 -0.028 0.000 2.308 15 R HA 0.449 4.787 4.340 -0.004 0.000 0.305 15 R C -1.474 174.808 176.300 -0.031 0.000 1.053 15 R CA -0.291 55.794 56.100 -0.026 0.000 0.957 15 R CB 0.798 31.090 30.300 -0.014 0.000 1.022 15 R HN 0.504 nan 8.270 nan 0.000 0.461 16 V N 4.632 124.523 119.914 -0.039 0.000 2.443 16 V HA 0.235 4.353 4.120 -0.004 0.000 0.293 16 V C -0.608 175.474 176.094 -0.020 0.000 1.021 16 V CA -0.721 61.552 62.300 -0.046 0.000 0.848 16 V CB 1.637 33.403 31.823 -0.095 0.000 0.998 16 V HN 0.819 nan 8.190 nan 0.000 0.424 17 E N 5.256 125.467 120.200 0.017 0.000 2.081 17 E HA 0.501 4.849 4.350 -0.004 0.000 0.276 17 E C -0.947 175.736 176.600 0.139 0.000 0.950 17 E CA -0.334 56.106 56.400 0.066 0.000 0.776 17 E CB 1.858 31.620 29.700 0.102 0.000 1.094 17 E HN 0.576 nan 8.360 nan 0.000 0.402 18 I N 3.343 123.982 120.570 0.114 0.000 2.336 18 I HA 0.192 4.360 4.170 -0.004 0.000 0.292 18 I C 0.211 176.458 176.117 0.216 0.000 0.991 18 I CA -0.592 60.803 61.300 0.159 0.000 1.227 18 I CB 0.866 38.925 38.000 0.099 0.000 1.366 18 I HN 0.367 nan 8.210 nan 0.000 0.466 19 H N 6.397 125.480 119.070 0.021 0.000 2.640 19 H HA 0.265 4.818 4.556 -0.005 0.000 0.297 19 H C -0.426 174.918 175.328 0.028 0.000 1.073 19 H CA -0.921 55.140 56.048 0.021 0.000 1.305 19 H CB 1.051 30.821 29.762 0.013 0.000 1.404 19 H HN 0.425 nan 8.280 nan 0.000 0.459 20 K N 2.903 123.370 120.400 0.111 0.000 2.489 20 K HA 0.006 4.324 4.320 -0.004 0.000 0.278 20 K C -0.043 176.598 176.600 0.069 0.000 1.000 20 K CA -0.088 56.244 56.287 0.075 0.000 1.012 20 K CB 0.968 33.489 32.500 0.036 0.000 0.903 20 K HN 0.270 nan 8.250 nan 0.000 0.485 21 L N 5.021 126.276 121.223 0.054 0.000 2.257 21 L HA 0.205 4.543 4.340 -0.004 0.000 0.290 21 L C -0.449 176.436 176.870 0.025 0.000 1.044 21 L CA -0.216 54.649 54.840 0.041 0.000 0.810 21 L CB 0.597 42.678 42.059 0.035 0.000 1.193 21 L HN 0.602 nan 8.230 nan 0.000 0.425 22 R N 4.771 125.284 120.500 0.022 0.000 2.196 22 R HA 0.216 4.553 4.340 -0.004 0.000 0.340 22 R C -0.284 176.022 176.300 0.009 0.000 1.043 22 R CA -0.159 55.948 56.100 0.012 0.000 0.883 22 R CB 0.836 31.143 30.300 0.011 0.000 1.078 22 R HN 0.557 nan 8.270 nan 0.000 0.462 23 Q N 3.035 122.837 119.800 0.005 0.000 2.560 23 Q HA 0.224 4.561 4.340 -0.004 0.000 0.238 23 Q C 0.305 176.305 176.000 0.000 0.000 1.079 23 Q CA 0.118 55.922 55.803 0.003 0.000 0.866 23 Q CB 0.958 29.697 28.738 0.002 0.000 1.153 23 Q HN 0.905 nan 8.270 nan 0.000 0.530 24 G N 3.097 111.898 108.800 0.001 0.000 2.565 24 G HA2 -0.340 3.617 3.960 -0.004 0.000 0.295 24 G HA3 -0.340 3.617 3.960 -0.004 0.000 0.295 24 G C 0.391 175.289 174.900 -0.003 0.000 1.165 24 G CA 0.366 45.465 45.100 -0.001 0.000 0.977 24 G HN 0.632 nan 8.290 nan 0.000 0.546 25 E N 1.361 121.558 120.200 -0.005 0.000 2.474 25 E HA 0.102 4.450 4.350 -0.004 0.000 0.194 25 E C 0.950 177.544 176.600 -0.010 0.000 1.041 25 E CA 0.156 56.552 56.400 -0.007 0.000 0.874 25 E CB -0.076 29.619 29.700 -0.008 0.000 0.914 25 E HN 0.357 nan 8.360 nan 0.000 0.498 26 N N 1.084 119.779 118.700 -0.008 0.000 2.414 26 N HA 0.174 4.911 4.740 -0.004 0.000 0.256 26 N C -1.069 174.436 175.510 -0.009 0.000 1.029 26 N CA -0.118 52.925 53.050 -0.011 0.000 0.948 26 N CB 0.468 38.949 38.487 -0.010 0.000 1.102 26 N HN -0.099 nan 8.380 nan 0.000 0.496 27 L N 4.329 125.544 121.223 -0.014 0.000 2.296 27 L HA 0.555 4.893 4.340 -0.004 0.000 0.286 27 L C -0.179 176.682 176.870 -0.015 0.000 1.023 27 L CA -0.709 54.125 54.840 -0.010 0.000 0.812 27 L CB 1.150 43.201 42.059 -0.013 0.000 1.223 27 L HN 0.373 nan 8.230 nan 0.000 0.421 28 I N 3.525 124.094 120.570 -0.002 0.000 2.474 28 I HA 0.264 4.432 4.170 -0.004 0.000 0.294 28 I C 0.449 176.579 176.117 0.022 0.000 1.005 28 I CA -0.429 60.869 61.300 -0.003 0.000 1.113 28 I CB 2.496 40.499 38.000 0.005 0.000 1.289 28 I HN 0.641 nan 8.210 nan 0.000 0.436 29 L N 3.710 124.939 121.223 0.010 0.000 2.500 29 L HA 0.328 4.666 4.340 -0.004 0.000 0.219 29 L C 1.343 178.331 176.870 0.198 0.000 1.057 29 L CA 0.491 55.396 54.840 0.109 0.000 0.854 29 L CB 0.182 42.287 42.059 0.076 0.000 1.078 29 L HN 1.021 nan 8.230 nan 0.000 0.480 30 G N 1.067 109.924 108.800 0.094 0.000 2.142 30 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.225 30 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.225 30 G C -0.096 174.952 174.900 0.246 0.000 1.015 30 G CA 0.261 45.443 45.100 0.136 0.000 0.716 30 G HN 0.356 nan 8.290 nan 0.000 0.508 31 F N -1.703 118.244 119.950 -0.006 0.000 2.713 31 F HA 0.833 5.360 4.527 -0.001 0.000 0.311 31 F C -0.403 175.393 175.800 -0.007 0.000 1.141 31 F CA -1.029 56.965 58.000 -0.010 0.000 0.939 31 F CB 0.822 39.809 39.000 -0.022 0.000 1.325 31 F HN 0.150 nan 8.300 nan 0.000 0.453 32 S N 1.817 117.568 115.700 0.085 0.000 2.532 32 S HA 0.815 5.283 4.470 -0.004 0.000 0.301 32 S C -0.671 173.992 174.600 0.106 0.000 1.083 32 S CA -0.751 57.444 58.200 -0.009 0.000 1.025 32 S CB 1.661 64.887 63.200 0.043 0.000 1.056 32 S HN 0.794 nan 8.310 nan 0.000 0.494 33 I N -0.683 119.919 120.570 0.055 0.000 2.530 33 I HA 0.976 5.143 4.170 -0.004 0.000 0.297 33 I C 0.056 176.308 176.117 0.224 0.000 1.011 33 I CA -0.876 60.499 61.300 0.126 0.000 1.107 33 I CB 1.757 39.782 38.000 0.042 0.000 1.285 33 I HN 0.670 nan 8.210 nan 0.000 0.436 34 G N 2.397 111.349 108.800 0.253 0.000 2.533 34 G HA2 0.770 4.727 3.960 -0.004 0.000 0.304 34 G HA3 0.770 4.727 3.960 -0.004 0.000 0.304 34 G C -0.318 174.777 174.900 0.324 0.000 1.263 34 G CA -0.567 44.717 45.100 0.306 0.000 0.964 34 G HN 1.404 nan 8.290 nan 0.000 0.479 35 G N -1.247 107.736 108.800 0.304 0.000 2.582 35 G HA2 0.597 4.554 3.960 -0.004 0.000 0.222 35 G HA3 0.597 4.554 3.960 -0.004 0.000 0.222 35 G C 0.289 175.369 174.900 0.300 0.000 1.311 35 G CA 0.520 45.779 45.100 0.265 0.000 0.915 35 G HN 2.872 nan 8.290 nan 0.000 0.528 36 G N -2.289 106.632 108.800 0.202 0.000 2.335 36 G HA2 0.461 4.419 3.960 -0.004 0.000 0.592 36 G HA3 0.461 4.419 3.960 -0.004 0.000 0.592 36 G C 0.807 175.778 174.900 0.118 0.000 1.442 36 G CA 0.256 45.450 45.100 0.158 0.000 0.976 36 G HN 2.293 nan 8.290 nan 0.000 0.652 37 I N -1.623 119.002 120.570 0.092 0.000 2.850 37 I HA 0.010 4.178 4.170 -0.004 0.000 0.266 37 I C 1.596 177.750 176.117 0.062 0.000 1.257 37 I CA 1.941 63.285 61.300 0.072 0.000 1.465 37 I CB -0.206 37.830 38.000 0.060 0.000 1.091 37 I HN 0.469 nan 8.210 nan 0.000 0.467 38 D N 0.346 120.786 120.400 0.068 0.000 2.339 38 D HA 0.009 4.646 4.640 -0.004 0.000 0.217 38 D C 0.648 176.971 176.300 0.039 0.000 1.050 38 D CA 0.030 54.060 54.000 0.050 0.000 0.856 38 D CB 0.042 40.873 40.800 0.051 0.000 0.922 38 D HN 0.568 nan 8.370 nan 0.000 0.518 39 Q N 0.202 120.031 119.800 0.049 0.000 2.195 39 Q HA 0.242 4.580 4.340 -0.004 0.000 0.250 39 Q C -0.780 175.238 176.000 0.029 0.000 0.988 39 Q CA -0.825 54.995 55.803 0.028 0.000 0.911 39 Q CB 1.386 30.143 28.738 0.032 0.000 1.258 39 Q HN -0.060 nan 8.270 nan 0.000 0.475 40 D N 2.119 122.527 120.400 0.014 0.000 2.365 40 D HA 0.086 4.724 4.640 -0.004 0.000 0.237 40 D C -1.507 174.800 176.300 0.012 0.000 1.190 40 D CA -2.008 51.998 54.000 0.011 0.000 0.867 40 D CB 1.021 41.821 40.800 -0.001 0.000 1.050 40 D HN 0.218 nan 8.370 nan 0.000 0.491 41 P HA -0.171 nan 4.420 nan 0.000 0.219 41 P C 1.121 178.415 177.300 -0.010 0.000 1.146 41 P CA 0.775 63.884 63.100 0.015 0.000 0.808 41 P CB 0.125 31.844 31.700 0.031 0.000 0.779 42 S N -1.150 114.544 115.700 -0.009 0.000 2.507 42 S HA -0.086 4.382 4.470 -0.004 0.000 0.235 42 S C 1.686 176.266 174.600 -0.034 0.000 0.988 42 S CA 0.625 58.813 58.200 -0.020 0.000 0.944 42 S CB -0.731 62.460 63.200 -0.014 0.000 0.762 42 S HN 0.095 nan 8.310 nan 0.000 0.526 43 Q N 1.351 121.132 119.800 -0.032 0.000 2.220 43 Q HA 0.306 4.644 4.340 -0.004 0.000 0.205 43 Q C -0.330 175.635 176.000 -0.058 0.000 0.865 43 Q CA -0.057 55.720 55.803 -0.042 0.000 0.960 43 Q CB -0.152 28.569 28.738 -0.029 0.000 1.097 43 Q HN 0.529 nan 8.270 nan 0.000 0.493 44 N N 2.554 121.212 118.700 -0.070 0.000 2.420 44 N HA 0.090 4.828 4.740 -0.004 0.000 0.249 44 N C -1.815 173.590 175.510 -0.176 0.000 1.033 44 N CA -1.654 51.335 53.050 -0.102 0.000 0.944 44 N CB 1.394 39.800 38.487 -0.135 0.000 1.113 44 N HN -0.065 nan 8.380 nan 0.000 0.502 45 P HA 0.026 nan 4.420 nan 0.000 0.236 45 P C 0.653 177.670 177.300 -0.471 0.000 1.177 45 P CA 0.583 63.445 63.100 -0.398 0.000 0.773 45 P CB 0.126 31.511 31.700 -0.525 0.000 0.878 46 F N 0.911 120.740 119.950 -0.201 0.000 2.446 46 F HA 0.035 4.560 4.527 -0.003 0.000 0.292 46 F C 1.847 177.503 175.800 -0.241 0.000 1.096 46 F CA 0.258 58.141 58.000 -0.196 0.000 1.438 46 F CB -1.076 37.812 39.000 -0.187 0.000 1.107 46 F HN -0.154 nan 8.300 nan 0.000 0.546 47 S N 0.274 115.811 115.700 -0.271 0.000 2.572 47 S HA 0.003 4.470 4.470 -0.004 0.000 0.267 47 S C 0.985 175.584 174.600 -0.001 0.000 1.361 47 S CA -0.346 57.758 58.200 -0.160 0.000 1.009 47 S CB 0.999 64.085 63.200 -0.190 0.000 0.888 47 S HN 0.372 nan 8.310 nan 0.000 0.553 48 E N 0.028 120.267 120.200 0.066 0.000 2.110 48 E HA 0.026 4.373 4.350 -0.004 0.000 0.193 48 E C -0.083 176.537 176.600 0.033 0.000 0.950 48 E CA 0.254 56.686 56.400 0.053 0.000 0.840 48 E CB 0.160 29.904 29.700 0.073 0.000 0.809 48 E HN 0.731 nan 8.360 nan 0.000 0.465 49 D N 0.950 121.380 120.400 0.050 0.000 2.313 49 D HA 0.019 4.657 4.640 -0.004 0.000 0.239 49 D C 0.093 176.409 176.300 0.027 0.000 1.142 49 D CA -0.046 53.977 54.000 0.039 0.000 0.847 49 D CB 0.856 41.688 40.800 0.053 0.000 1.082 49 D HN -0.163 nan 8.370 nan 0.000 0.480 50 K N 2.154 122.559 120.400 0.008 0.000 2.591 50 K HA 0.003 4.321 4.320 -0.004 0.000 0.197 50 K C 1.255 177.860 176.600 0.009 0.000 1.026 50 K CA 0.243 56.526 56.287 -0.005 0.000 1.127 50 K CB -0.167 32.323 32.500 -0.016 0.000 0.871 50 K HN 0.493 nan 8.250 nan 0.000 0.507 51 T N -3.225 111.345 114.554 0.026 0.000 3.054 51 T HA 0.041 4.388 4.350 -0.004 0.000 0.255 51 T C 0.448 175.181 174.700 0.054 0.000 1.035 51 T CA -0.473 61.647 62.100 0.033 0.000 0.941 51 T CB 0.211 69.097 68.868 0.031 0.000 1.026 51 T HN -0.121 nan 8.240 nan 0.000 0.533 52 D N 2.142 122.585 120.400 0.072 0.000 2.363 52 D HA 0.157 4.795 4.640 -0.004 0.000 0.263 52 D C 0.281 176.665 176.300 0.140 0.000 1.258 52 D CA 0.068 54.144 54.000 0.126 0.000 0.907 52 D CB 1.033 41.949 40.800 0.194 0.000 1.107 52 D HN 0.189 nan 8.370 nan 0.000 0.495 53 K N 1.850 122.328 120.400 0.131 0.000 2.446 53 K HA 0.262 4.580 4.320 -0.004 0.000 0.203 53 K C 0.944 177.646 176.600 0.170 0.000 1.027 53 K CA -0.430 55.935 56.287 0.130 0.000 1.166 53 K CB 0.854 33.409 32.500 0.092 0.000 0.869 53 K HN 0.399 nan 8.250 nan 0.000 0.504 54 G N 0.499 109.439 108.800 0.233 0.000 2.683 54 G HA2 0.144 4.101 3.960 -0.004 0.000 0.260 54 G HA3 0.144 4.101 3.960 -0.004 0.000 0.260 54 G C -0.305 174.745 174.900 0.250 0.000 1.238 54 G CA -0.547 44.669 45.100 0.194 0.000 0.934 54 G HN 0.099 nan 8.290 nan 0.000 0.534 55 I N 0.547 121.173 120.570 0.093 0.000 2.304 55 I HA 0.277 4.445 4.170 -0.004 0.000 0.291 55 I C -0.756 175.363 176.117 0.004 0.000 1.018 55 I CA -0.598 60.763 61.300 0.103 0.000 1.260 55 I CB 0.346 38.364 38.000 0.029 0.000 1.390 55 I HN 0.303 nan 8.210 nan 0.000 0.475 56 Y N 4.396 124.722 120.300 0.043 0.000 2.446 56 Y HA 0.407 4.956 4.550 -0.002 0.000 0.338 56 Y C 0.311 176.169 175.900 -0.070 0.000 1.055 56 Y CA -0.939 57.145 58.100 -0.027 0.000 1.101 56 Y CB 2.133 40.579 38.460 -0.024 0.000 1.221 56 Y HN 0.176 nan 8.280 nan 0.000 0.460 57 V N 2.543 122.442 119.914 -0.026 0.000 2.427 57 V HA 0.041 4.159 4.120 -0.004 0.000 0.268 57 V C 0.753 176.695 176.094 -0.254 0.000 1.046 57 V CA 0.514 62.791 62.300 -0.038 0.000 0.970 57 V CB 0.668 32.427 31.823 -0.106 0.000 1.001 57 V HN 1.064 nan 8.190 nan 0.000 0.476 58 T N 2.571 117.045 114.554 -0.135 0.000 3.014 58 T HA 0.307 4.655 4.350 -0.004 0.000 0.250 58 T C 0.657 175.357 174.700 0.001 0.000 1.060 58 T CA -0.053 61.930 62.100 -0.196 0.000 1.040 58 T CB 0.343 69.272 68.868 0.101 0.000 0.971 58 T HN 0.559 nan 8.240 nan 0.000 0.497 59 R N -0.241 120.290 120.500 0.052 0.000 2.680 59 R HA 0.712 5.050 4.340 -0.004 0.000 0.269 59 R C -2.151 174.218 176.300 0.116 0.000 1.026 59 R CA -0.851 55.300 56.100 0.084 0.000 0.889 59 R CB 2.753 33.107 30.300 0.090 0.000 1.241 59 R HN 0.026 nan 8.270 nan 0.000 0.463 60 V N 1.608 121.577 119.914 0.092 0.000 2.488 60 V HA 0.218 4.336 4.120 -0.004 0.000 0.293 60 V C -0.359 175.783 176.094 0.079 0.000 1.027 60 V CA -0.795 61.566 62.300 0.102 0.000 0.862 60 V CB 2.024 33.874 31.823 0.045 0.000 1.008 60 V HN 0.824 nan 8.190 nan 0.000 0.428 61 S N 3.961 119.714 115.700 0.089 0.000 2.525 61 S HA 0.121 4.589 4.470 -0.004 0.000 0.285 61 S C 0.245 174.872 174.600 0.046 0.000 1.283 61 S CA -0.160 58.076 58.200 0.060 0.000 1.072 61 S CB 0.139 63.373 63.200 0.057 0.000 0.867 61 S HN 0.751 nan 8.310 nan 0.000 0.492 62 E N 1.442 121.663 120.200 0.035 0.000 2.417 62 E HA 0.273 4.621 4.350 -0.004 0.000 0.261 62 E C 1.294 177.907 176.600 0.022 0.000 1.000 62 E CA 0.516 56.932 56.400 0.026 0.000 0.919 62 E CB 0.161 29.874 29.700 0.022 0.000 0.955 62 E HN 0.943 nan 8.360 nan 0.000 0.455 63 G N 2.670 111.481 108.800 0.018 0.000 2.184 63 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.264 63 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.264 63 G C 0.583 175.494 174.900 0.018 0.000 0.975 63 G CA -0.102 45.006 45.100 0.014 0.000 0.642 63 G HN 0.795 nan 8.290 nan 0.000 0.536 64 G N 0.035 108.853 108.800 0.029 0.000 2.580 64 G HA2 0.638 4.596 3.960 -0.004 0.000 0.278 64 G HA3 0.638 4.596 3.960 -0.004 0.000 0.278 64 G C -0.267 174.658 174.900 0.043 0.000 1.212 64 G CA -0.202 44.923 45.100 0.041 0.000 0.939 64 G HN 0.104 nan 8.290 nan 0.000 0.513 65 P HA -0.170 nan 4.420 nan 0.000 0.215 65 P C 1.947 179.281 177.300 0.056 0.000 1.153 65 P CA 2.061 65.196 63.100 0.059 0.000 0.853 65 P CB 0.068 31.822 31.700 0.089 0.000 0.788 66 A N 0.438 123.313 122.820 0.091 0.000 1.902 66 A HA -0.228 4.090 4.320 -0.004 0.000 0.217 66 A C 2.434 180.002 177.584 -0.026 0.000 1.181 66 A CA 1.937 53.986 52.037 0.019 0.000 0.623 66 A CB -1.478 17.562 19.000 0.067 0.000 0.818 66 A HN 0.234 nan 8.150 nan 0.000 0.443 67 E N -0.250 119.954 120.200 0.006 0.000 2.051 67 E HA -0.174 4.174 4.350 -0.004 0.000 0.192 67 E C 1.901 178.490 176.600 -0.018 0.000 0.991 67 E CA 1.295 57.690 56.400 -0.008 0.000 0.799 67 E CB -0.237 29.468 29.700 0.009 0.000 0.748 67 E HN 0.654 nan 8.360 nan 0.000 0.449 68 I N 0.945 121.507 120.570 -0.013 0.000 2.264 68 I HA -0.279 3.889 4.170 -0.004 0.000 0.248 68 I C 2.413 178.508 176.117 -0.038 0.000 1.111 68 I CA 1.136 62.420 61.300 -0.027 0.000 1.382 68 I CB -0.253 37.727 38.000 -0.032 0.000 1.060 68 I HN 0.180 nan 8.210 nan 0.000 0.418 69 A N -0.024 122.776 122.820 -0.035 0.000 2.119 69 A HA 0.193 4.511 4.320 -0.004 0.000 0.216 69 A C 1.892 179.448 177.584 -0.047 0.000 1.152 69 A CA 1.065 53.081 52.037 -0.036 0.000 0.708 69 A CB -0.508 18.482 19.000 -0.017 0.000 0.805 69 A HN 0.606 nan 8.150 nan 0.000 0.460 70 G N -1.747 107.021 108.800 -0.053 0.000 2.144 70 G HA2 -0.164 3.794 3.960 -0.004 0.000 0.218 70 G HA3 -0.164 3.794 3.960 -0.004 0.000 0.218 70 G C 0.101 174.951 174.900 -0.083 0.000 0.988 70 G CA 0.066 45.132 45.100 -0.056 0.000 0.659 70 G HN 0.446 nan 8.290 nan 0.000 0.522 71 L N 0.504 121.654 121.223 -0.121 0.000 2.456 71 L HA 0.378 4.715 4.340 -0.004 0.000 0.272 71 L C 0.583 177.374 176.870 -0.132 0.000 1.189 71 L CA 0.423 55.152 54.840 -0.185 0.000 0.846 71 L CB 0.749 42.608 42.059 -0.333 0.000 1.111 71 L HN 0.373 nan 8.230 nan 0.000 0.475 72 Q N 3.702 123.426 119.800 -0.126 0.000 2.353 72 Q HA 0.439 4.777 4.340 -0.004 0.000 0.268 72 Q C -0.696 175.249 176.000 -0.091 0.000 1.045 72 Q CA -0.828 54.927 55.803 -0.080 0.000 0.811 72 Q CB 2.838 31.545 28.738 -0.051 0.000 1.305 72 Q HN 0.531 nan 8.270 nan 0.000 0.447 73 I N 1.583 122.116 120.570 -0.062 0.000 2.826 73 I HA -0.104 4.064 4.170 -0.004 0.000 0.295 73 I C 1.270 177.311 176.117 -0.127 0.000 1.213 73 I CA 1.519 62.761 61.300 -0.095 0.000 1.436 73 I CB 0.068 38.065 38.000 -0.006 0.000 1.348 73 I HN 1.081 nan 8.210 nan 0.000 0.570 74 G N 3.941 112.538 108.800 -0.339 0.000 2.213 74 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.236 74 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.236 74 G C 0.058 174.959 174.900 0.001 0.000 0.991 74 G CA -0.360 44.620 45.100 -0.200 0.000 0.629 74 G HN 0.595 nan 8.290 nan 0.000 0.517 75 D N 0.906 121.250 120.400 -0.094 0.000 2.443 75 D HA 0.384 5.022 4.640 -0.004 0.000 0.239 75 D C 0.560 176.705 176.300 -0.259 0.000 1.136 75 D CA 0.509 54.432 54.000 -0.129 0.000 0.879 75 D CB 0.935 41.640 40.800 -0.157 0.000 1.195 75 D HN 0.484 nan 8.370 nan 0.000 0.443 76 K N 2.778 122.947 120.400 -0.385 0.000 2.240 76 K HA 0.331 4.649 4.320 -0.004 0.000 0.271 76 K C -0.454 175.936 176.600 -0.351 0.000 1.018 76 K CA -0.589 55.279 56.287 -0.698 0.000 0.874 76 K CB 0.539 32.532 32.500 -0.845 0.000 1.098 76 K HN 0.376 nan 8.250 nan 0.000 0.458 77 I N 6.407 126.813 120.570 -0.274 0.000 2.379 77 I HA 0.007 4.175 4.170 -0.004 0.000 0.290 77 I C 1.168 177.221 176.117 -0.107 0.000 1.063 77 I CA -0.376 60.838 61.300 -0.144 0.000 1.351 77 I CB 0.982 38.938 38.000 -0.074 0.000 1.410 77 I HN 0.647 nan 8.210 nan 0.000 0.505 78 M N 4.253 123.804 119.600 -0.081 0.000 2.486 78 M HA 0.136 4.613 4.480 -0.004 0.000 0.264 78 M C 0.522 176.818 176.300 -0.007 0.000 1.125 78 M CA 0.968 56.240 55.300 -0.046 0.000 1.144 78 M CB -0.283 32.290 32.600 -0.045 0.000 1.353 78 M HN 0.631 nan 8.290 nan 0.000 0.466 79 Q N 0.128 119.929 119.800 0.001 0.000 2.386 79 Q HA 0.474 4.812 4.340 -0.004 0.000 0.274 79 Q C -2.104 173.926 176.000 0.050 0.000 1.011 79 Q CA -0.323 55.505 55.803 0.041 0.000 0.867 79 Q CB 2.995 31.752 28.738 0.031 0.000 1.409 79 Q HN -0.015 nan 8.270 nan 0.000 0.395 80 V N 4.417 124.391 119.914 0.099 0.000 2.443 80 V HA 0.340 4.458 4.120 -0.004 0.000 0.293 80 V C -0.471 175.715 176.094 0.153 0.000 1.021 80 V CA -0.705 61.648 62.300 0.089 0.000 0.848 80 V CB 1.545 33.401 31.823 0.053 0.000 0.998 80 V HN 0.979 nan 8.190 nan 0.000 0.424 81 N N 4.324 123.094 118.700 0.117 0.000 2.714 81 N HA -0.227 4.511 4.740 -0.004 0.000 0.252 81 N C 1.246 176.898 175.510 0.236 0.000 1.014 81 N CA 1.637 54.776 53.050 0.147 0.000 0.735 81 N CB -0.932 37.636 38.487 0.134 0.000 0.924 81 N HN 1.504 nan 8.380 nan 0.000 0.540 82 G N -2.786 106.102 108.800 0.146 0.000 2.225 82 G HA2 -0.329 3.628 3.960 -0.004 0.000 0.254 82 G HA3 -0.329 3.628 3.960 -0.004 0.000 0.254 82 G C -0.136 174.784 174.900 0.034 0.000 0.988 82 G CA 0.330 45.468 45.100 0.063 0.000 0.625 82 G HN 0.341 nan 8.290 nan 0.000 0.527 83 W N 1.952 123.244 121.300 -0.013 0.000 2.338 83 W HA 0.597 5.254 4.660 -0.004 0.000 0.307 83 W C 0.225 176.736 176.519 -0.013 0.000 1.167 83 W CA -0.864 56.474 57.345 -0.012 0.000 1.208 83 W CB 0.792 30.246 29.460 -0.010 0.000 1.228 83 W HN 0.093 nan 8.180 nan 0.000 0.499 84 D N 3.477 123.976 120.400 0.165 0.000 2.450 84 D HA -0.014 4.624 4.640 -0.004 0.000 0.247 84 D C 0.546 176.921 176.300 0.125 0.000 1.162 84 D CA 0.549 54.609 54.000 0.099 0.000 0.879 84 D CB 0.917 41.747 40.800 0.050 0.000 1.163 84 D HN 0.245 nan 8.370 nan 0.000 0.472 85 M N 2.545 122.192 119.600 0.078 0.000 2.313 85 M HA -0.022 4.456 4.480 -0.004 0.000 0.273 85 M C 1.750 178.074 176.300 0.039 0.000 1.049 85 M CA 0.171 55.507 55.300 0.059 0.000 1.004 85 M CB -0.412 32.208 32.600 0.034 0.000 1.461 85 M HN 0.487 nan 8.290 nan 0.000 0.514 86 T N -1.597 112.978 114.554 0.035 0.000 2.929 86 T HA -0.025 4.323 4.350 -0.004 0.000 0.271 86 T C 0.991 175.719 174.700 0.047 0.000 1.085 86 T CA 0.924 63.043 62.100 0.031 0.000 1.125 86 T CB 0.107 68.989 68.868 0.024 0.000 0.874 86 T HN 0.175 nan 8.240 nan 0.000 0.494 87 M N 2.338 121.970 119.600 0.053 0.000 2.850 87 M HA 0.426 4.904 4.480 -0.004 0.000 0.288 87 M C -0.906 175.431 176.300 0.061 0.000 1.450 87 M CA -1.020 54.313 55.300 0.056 0.000 0.555 87 M CB 1.128 33.757 32.600 0.049 0.000 1.507 87 M HN 0.237 nan 8.290 nan 0.000 0.415 88 V N -1.400 118.551 119.914 0.061 0.000 3.074 88 V HA 0.906 5.023 4.120 -0.004 0.000 0.314 88 V C 0.384 176.512 176.094 0.056 0.000 1.117 88 V CA -0.807 61.526 62.300 0.055 0.000 1.014 88 V CB 1.406 33.257 31.823 0.046 0.000 1.057 88 V HN 0.615 nan 8.190 nan 0.000 0.438 89 T N -1.825 112.759 114.554 0.050 0.000 2.828 89 T HA 0.251 4.599 4.350 -0.004 0.000 0.290 89 T C 0.949 175.695 174.700 0.076 0.000 1.019 89 T CA 0.946 63.087 62.100 0.069 0.000 1.031 89 T CB 0.533 69.436 68.868 0.059 0.000 1.001 89 T HN 1.000 nan 8.240 nan 0.000 0.531 90 H N 0.400 119.484 119.070 0.023 0.000 2.319 90 H HA -0.127 4.427 4.556 -0.003 0.000 0.297 90 H C 1.860 177.189 175.328 0.001 0.000 1.097 90 H CA 2.608 58.668 56.048 0.020 0.000 1.285 90 H CB -0.384 29.391 29.762 0.021 0.000 1.368 90 H HN 0.875 nan 8.280 nan 0.000 0.495 91 D N -0.680 119.762 120.400 0.070 0.000 2.144 91 D HA -0.133 4.505 4.640 -0.004 0.000 0.200 91 D C 2.127 178.389 176.300 -0.064 0.000 0.978 91 D CA 1.110 55.110 54.000 0.000 0.000 0.833 91 D CB -0.001 40.820 40.800 0.035 0.000 0.961 91 D HN 0.535 nan 8.370 nan 0.000 0.470 92 Q N -0.341 119.430 119.800 -0.049 0.000 2.124 92 Q HA -0.101 4.237 4.340 -0.004 0.000 0.202 92 Q C 2.188 178.121 176.000 -0.111 0.000 0.977 92 Q CA 1.400 57.160 55.803 -0.073 0.000 0.850 92 Q CB -0.130 28.587 28.738 -0.035 0.000 0.901 92 Q HN 0.332 nan 8.270 nan 0.000 0.429 93 A N 1.197 123.949 122.820 -0.113 0.000 1.873 93 A HA -0.209 4.109 4.320 -0.004 0.000 0.215 93 A C 2.027 179.515 177.584 -0.159 0.000 1.186 93 A CA 1.420 53.382 52.037 -0.125 0.000 0.616 93 A CB -0.531 18.390 19.000 -0.131 0.000 0.823 93 A HN 0.236 nan 8.150 nan 0.000 0.442 94 R N 0.015 120.389 120.500 -0.211 0.000 2.096 94 R HA -0.202 4.136 4.340 -0.004 0.000 0.240 94 R C 2.121 178.334 176.300 -0.146 0.000 1.139 94 R CA 2.117 58.101 56.100 -0.192 0.000 0.952 94 R CB -0.285 29.907 30.300 -0.180 0.000 0.854 94 R HN 0.528 nan 8.270 nan 0.000 0.436 95 K N -0.364 119.954 120.400 -0.136 0.000 2.063 95 K HA -0.112 4.206 4.320 -0.004 0.000 0.208 95 K C 2.290 178.788 176.600 -0.170 0.000 1.048 95 K CA 1.180 57.385 56.287 -0.137 0.000 0.928 95 K CB -0.101 32.319 32.500 -0.135 0.000 0.713 95 K HN 0.065 nan 8.250 nan 0.000 0.442 96 R N 0.828 121.208 120.500 -0.201 0.000 2.105 96 R HA -0.066 4.272 4.340 -0.004 0.000 0.239 96 R C 2.043 178.252 176.300 -0.153 0.000 1.135 96 R CA 1.227 57.182 56.100 -0.242 0.000 0.967 96 R CB -0.483 29.672 30.300 -0.242 0.000 0.861 96 R HN 0.255 nan 8.270 nan 0.000 0.442 97 L N 0.488 121.645 121.223 -0.110 0.000 2.591 97 L HA 0.015 4.353 4.340 -0.004 0.000 0.228 97 L C 0.942 177.765 176.870 -0.077 0.000 1.133 97 L CA 0.790 55.592 54.840 -0.064 0.000 0.880 97 L CB 0.084 42.114 42.059 -0.049 0.000 1.033 97 L HN 0.129 nan 8.230 nan 0.000 0.450 98 T N -4.540 109.956 114.554 -0.097 0.000 3.355 98 T HA 0.204 4.552 4.350 -0.004 0.000 0.276 98 T C 0.344 174.999 174.700 -0.076 0.000 1.003 98 T CA -0.650 61.399 62.100 -0.084 0.000 0.943 98 T CB -0.025 68.789 68.868 -0.090 0.000 1.158 98 T HN -0.195 nan 8.240 nan 0.000 0.513 99 K N 2.191 122.544 120.400 -0.078 0.000 2.278 99 K HA 0.281 4.599 4.320 -0.004 0.000 0.289 99 K C 1.312 177.883 176.600 -0.049 0.000 1.080 99 K CA -0.227 56.017 56.287 -0.072 0.000 0.934 99 K CB 0.745 33.197 32.500 -0.081 0.000 1.093 99 K HN 0.372 nan 8.250 nan 0.000 0.459 100 R N 1.221 121.695 120.500 -0.043 0.000 2.133 100 R HA -0.244 4.094 4.340 -0.004 0.000 0.245 100 R C 1.886 178.171 176.300 -0.025 0.000 1.137 100 R CA 2.587 58.668 56.100 -0.032 0.000 0.947 100 R CB -0.113 30.170 30.300 -0.029 0.000 0.865 100 R HN 0.693 nan 8.270 nan 0.000 0.437 101 S N 0.155 115.840 115.700 -0.024 0.000 2.465 101 S HA -0.118 4.350 4.470 -0.004 0.000 0.241 101 S C 0.208 174.796 174.600 -0.019 0.000 1.000 101 S CA 0.736 58.925 58.200 -0.018 0.000 0.964 101 S CB -0.234 62.957 63.200 -0.015 0.000 0.763 101 S HN 0.358 nan 8.310 nan 0.000 0.512 102 E N 0.749 120.935 120.200 -0.024 0.000 2.249 102 E HA 0.342 4.690 4.350 -0.004 0.000 0.280 102 E C 0.515 177.099 176.600 -0.027 0.000 1.016 102 E CA -0.330 56.055 56.400 -0.025 0.000 0.830 102 E CB 1.164 30.849 29.700 -0.025 0.000 1.081 102 E HN 0.249 nan 8.360 nan 0.000 0.395 103 E N 2.107 122.283 120.200 -0.040 0.000 2.256 103 E HA 0.031 4.379 4.350 -0.004 0.000 0.198 103 E C -0.245 176.301 176.600 -0.089 0.000 0.908 103 E CA 0.367 56.738 56.400 -0.047 0.000 0.915 103 E CB 0.651 30.323 29.700 -0.047 0.000 0.890 103 E HN 0.271 nan 8.360 nan 0.000 0.484 104 V N 2.573 122.400 119.914 -0.145 0.000 2.277 104 V HA 0.305 4.423 4.120 -0.004 0.000 0.269 104 V C -0.283 175.754 176.094 -0.095 0.000 1.036 104 V CA -0.712 61.454 62.300 -0.223 0.000 0.821 104 V CB 1.132 32.732 31.823 -0.371 0.000 1.052 104 V HN 0.131 nan 8.190 nan 0.000 0.462 105 V N 7.871 127.764 119.914 -0.034 0.000 2.408 105 V HA 0.401 4.518 4.120 -0.004 0.000 0.267 105 V C 0.484 176.584 176.094 0.010 0.000 1.047 105 V CA -0.321 61.983 62.300 0.006 0.000 0.937 105 V CB 0.649 32.501 31.823 0.047 0.000 0.999 105 V HN 0.838 nan 8.190 nan 0.000 0.472 106 R N 6.537 127.042 120.500 0.009 0.000 2.207 106 R HA 0.529 4.867 4.340 -0.004 0.000 0.334 106 R C -1.308 174.998 176.300 0.010 0.000 1.013 106 R CA -0.604 55.500 56.100 0.007 0.000 0.858 106 R CB 1.030 31.335 30.300 0.008 0.000 1.094 106 R HN 0.511 nan 8.270 nan 0.000 0.457 107 L N 3.643 124.859 121.223 -0.011 0.000 2.334 107 L HA 0.504 4.842 4.340 -0.004 0.000 0.273 107 L C -0.275 176.573 176.870 -0.036 0.000 1.013 107 L CA -0.482 54.343 54.840 -0.027 0.000 0.816 107 L CB 1.439 43.456 42.059 -0.071 0.000 1.278 107 L HN 0.414 nan 8.230 nan 0.000 0.431 108 L N 3.443 124.645 121.223 -0.034 0.000 2.319 108 L HA 0.738 5.076 4.340 -0.004 0.000 0.281 108 L C -0.630 176.203 176.870 -0.062 0.000 1.005 108 L CA -0.857 53.960 54.840 -0.039 0.000 0.828 108 L CB 1.737 43.782 42.059 -0.023 0.000 1.227 108 L HN 0.446 nan 8.230 nan 0.000 0.415 109 V N -0.088 119.781 119.914 -0.075 0.000 2.914 109 V HA 0.760 4.877 4.120 -0.004 0.000 0.314 109 V C -0.444 175.600 176.094 -0.084 0.000 1.084 109 V CA -0.459 61.781 62.300 -0.101 0.000 0.963 109 V CB 2.036 33.782 31.823 -0.128 0.000 1.025 109 V HN 0.701 nan 8.190 nan 0.000 0.432 110 T N 2.996 117.491 114.554 -0.098 0.000 2.863 110 T HA 0.799 5.147 4.350 -0.004 0.000 0.285 110 T C -0.519 174.144 174.700 -0.061 0.000 1.009 110 T CA -0.645 61.415 62.100 -0.067 0.000 0.989 110 T CB 1.236 70.069 68.868 -0.058 0.000 1.004 110 T HN 1.259 nan 8.240 nan 0.000 0.455 111 R N 2.949 123.433 120.500 -0.026 0.000 2.799 111 R HA 0.512 4.850 4.340 -0.004 0.000 0.270 111 R C 0.353 176.665 176.300 0.020 0.000 1.010 111 R CA -0.910 55.190 56.100 0.000 0.000 0.916 111 R CB 0.836 31.130 30.300 -0.009 0.000 1.228 111 R HN 0.368 nan 8.270 nan 0.000 0.469 112 Q N 0.608 120.435 119.800 0.044 0.000 2.152 112 Q HA -0.161 4.177 4.340 -0.004 0.000 0.206 112 Q C 1.711 177.728 176.000 0.028 0.000 0.985 112 Q CA 2.638 58.467 55.803 0.044 0.000 0.863 112 Q CB -0.185 28.589 28.738 0.059 0.000 0.904 112 Q HN 0.819 nan 8.270 nan 0.000 0.422 113 S N -0.917 114.796 115.700 0.022 0.000 2.607 113 S HA 0.017 4.485 4.470 -0.004 0.000 0.224 113 S C 1.391 175.995 174.600 0.007 0.000 0.969 113 S CA 0.198 58.406 58.200 0.014 0.000 0.927 113 S CB 0.033 63.239 63.200 0.011 0.000 0.772 113 S HN 0.166 nan 8.310 nan 0.000 0.533 114 L N 1.765 122.991 121.223 0.005 0.000 2.354 114 L HA 0.207 4.545 4.340 -0.004 0.000 0.212 114 L C 2.638 179.509 176.870 0.002 0.000 1.091 114 L CA 1.156 55.995 54.840 -0.001 0.000 0.828 114 L CB -0.652 41.402 42.059 -0.008 0.000 0.973 114 L HN 0.512 nan 8.230 nan 0.000 0.461 115 Q N -0.110 119.694 119.800 0.007 0.000 2.181 115 Q HA 0.014 4.351 4.340 -0.004 0.000 0.205 115 Q C 0.767 176.770 176.000 0.007 0.000 0.980 115 Q CA 1.587 57.395 55.803 0.008 0.000 0.862 115 Q CB -0.470 28.276 28.738 0.013 0.000 0.905 115 Q HN 0.320 nan 8.270 nan 0.000 0.429 116 K N 0.000 120.404 120.400 0.007 0.000 2.780 116 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 116 K CA 0.000 56.290 56.287 0.006 0.000 0.838 116 K CB 0.000 32.504 32.500 0.007 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543