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 3m99_1_B DATA FIRST_RESID 7 DATA SEQUENCE TIDSISNGIL NNLLTTLIQD IVARETTQQQ LLKTRYPDLR SYYFDPNGSL DATA SEQUENCE DINGLQKQQE SSQYIHCENc GRDVSANRLA AHLQRcLSR 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.700 174.700 -0.001 0.000 1.109 7 T CA 0.000 62.100 62.100 -0.001 0.000 1.349 7 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 8 I N 1.279 121.849 120.570 -0.001 0.000 2.716 8 I HA 0.059 4.229 4.170 -0.000 0.000 0.259 8 I C 1.443 177.560 176.117 -0.001 0.000 1.172 8 I CA 1.381 62.680 61.300 -0.001 0.000 1.478 8 I CB -0.170 37.829 38.000 -0.000 0.000 1.104 8 I HN 0.155 nan 8.210 nan 0.000 0.439 9 D N -0.017 120.383 120.400 -0.001 0.000 2.379 9 D HA -0.016 4.623 4.640 -0.000 0.000 0.218 9 D C 2.168 178.468 176.300 -0.001 0.000 1.006 9 D CA 0.362 54.362 54.000 -0.001 0.000 0.893 9 D CB 0.050 40.850 40.800 -0.001 0.000 1.019 9 D HN -0.024 nan 8.370 nan 0.000 0.503 10 S N 0.828 116.527 115.700 -0.001 0.000 2.374 10 S HA -0.134 4.336 4.470 -0.000 0.000 0.227 10 S C 1.854 176.454 174.600 -0.001 0.000 1.037 10 S CA 0.743 58.942 58.200 -0.001 0.000 1.024 10 S CB -0.119 63.081 63.200 -0.001 0.000 0.861 10 S HN 0.231 nan 8.310 nan 0.000 0.456 11 I N 1.467 122.037 120.570 -0.001 0.000 2.286 11 I HA -0.056 4.114 4.170 -0.000 0.000 0.245 11 I C 2.400 178.517 176.117 -0.001 0.000 1.104 11 I CA 0.956 62.255 61.300 -0.001 0.000 1.397 11 I CB -1.650 36.350 38.000 -0.001 0.000 1.072 11 I HN 0.208 nan 8.210 nan 0.000 0.417 12 S N 1.380 117.079 115.700 -0.001 0.000 2.354 12 S HA -0.163 4.307 4.470 -0.000 0.000 0.219 12 S C 1.756 176.356 174.600 -0.001 0.000 1.035 12 S CA 1.360 59.559 58.200 -0.001 0.000 1.037 12 S CB -0.384 62.816 63.200 -0.001 0.000 0.956 12 S HN 0.451 nan 8.310 nan 0.000 0.428 13 N N 1.075 119.774 118.700 -0.001 0.000 2.348 13 N HA -0.082 4.658 4.740 -0.000 0.000 0.185 13 N C 1.725 177.235 175.510 -0.001 0.000 1.019 13 N CA 1.070 54.120 53.050 -0.001 0.000 0.880 13 N CB -0.507 37.980 38.487 -0.001 0.000 0.965 13 N HN 0.491 nan 8.380 nan 0.000 0.437 14 G N 1.851 110.651 108.800 -0.001 0.000 2.424 14 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.214 14 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.214 14 G C 1.526 176.426 174.900 -0.001 0.000 1.202 14 G CA 0.154 45.253 45.100 -0.001 0.000 0.793 14 G HN 0.149 nan 8.290 nan 0.000 0.534 15 I N 0.573 121.143 120.570 -0.001 0.000 2.248 15 I HA -0.141 4.028 4.170 -0.000 0.000 0.248 15 I C 2.677 178.793 176.117 -0.001 0.000 1.107 15 I CA 0.967 62.266 61.300 -0.001 0.000 1.373 15 I CB -0.990 37.010 38.000 -0.001 0.000 1.055 15 I HN 0.132 nan 8.210 nan 0.000 0.418 16 L N 1.322 122.545 121.223 -0.001 0.000 2.005 16 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 16 L C 2.257 179.126 176.870 -0.001 0.000 1.072 16 L CA 1.948 56.787 54.840 -0.001 0.000 0.744 16 L CB -0.895 41.164 42.059 -0.001 0.000 0.895 16 L HN 0.221 nan 8.230 nan 0.000 0.433 17 N N -0.642 118.057 118.700 -0.001 0.000 2.205 17 N HA -0.224 4.516 4.740 -0.000 0.000 0.186 17 N C 1.561 177.070 175.510 -0.001 0.000 1.015 17 N CA 1.569 54.618 53.050 -0.001 0.000 0.862 17 N CB -0.129 38.357 38.487 -0.001 0.000 0.986 17 N HN 0.369 nan 8.380 nan 0.000 0.429 18 N N -0.177 118.522 118.700 -0.001 0.000 2.080 18 N HA -0.006 4.734 4.740 -0.000 0.000 0.189 18 N C 1.542 177.051 175.510 -0.001 0.000 1.036 18 N CA 0.982 54.031 53.050 -0.001 0.000 0.846 18 N CB -0.308 38.178 38.487 -0.001 0.000 1.015 18 N HN 0.233 nan 8.380 nan 0.000 0.423 19 L N 0.245 121.467 121.223 -0.001 0.000 2.042 19 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 19 L C 2.122 178.991 176.870 -0.001 0.000 1.076 19 L CA 0.859 55.698 54.840 -0.001 0.000 0.749 19 L CB -0.433 41.626 42.059 -0.001 0.000 0.893 19 L HN 0.202 nan 8.230 nan 0.000 0.432 20 L N -0.601 120.622 121.223 -0.001 0.000 2.046 20 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 20 L C 2.846 179.715 176.870 -0.002 0.000 1.077 20 L CA 1.978 56.817 54.840 -0.002 0.000 0.747 20 L CB -0.771 41.287 42.059 -0.002 0.000 0.896 20 L HN 0.487 nan 8.230 nan 0.000 0.432 21 T N -4.622 109.931 114.554 -0.002 0.000 2.770 21 T HA -0.151 4.199 4.350 -0.000 0.000 0.263 21 T C 1.767 176.466 174.700 -0.002 0.000 1.039 21 T CA 1.524 63.623 62.100 -0.002 0.000 1.142 21 T CB -0.866 68.001 68.868 -0.002 0.000 0.868 21 T HN 0.213 nan 8.240 nan 0.000 0.435 22 T N 2.190 116.743 114.554 -0.002 0.000 2.778 22 T HA 0.027 4.377 4.350 -0.000 0.000 0.269 22 T C 1.806 176.505 174.700 -0.002 0.000 1.050 22 T CA 1.066 63.165 62.100 -0.002 0.000 1.137 22 T CB -0.448 68.419 68.868 -0.001 0.000 0.860 22 T HN 0.252 nan 8.240 nan 0.000 0.468 23 L N 0.146 121.368 121.223 -0.002 0.000 2.162 23 L HA 0.050 4.390 4.340 -0.000 0.000 0.205 23 L C 2.222 179.090 176.870 -0.002 0.000 1.086 23 L CA 0.740 55.579 54.840 -0.002 0.000 0.778 23 L CB -0.164 41.894 42.059 -0.002 0.000 0.928 23 L HN 0.185 nan 8.230 nan 0.000 0.446 24 I N -0.227 120.342 120.570 -0.002 0.000 2.226 24 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 24 I C 2.401 178.517 176.117 -0.002 0.000 1.100 24 I CA 1.461 62.759 61.300 -0.002 0.000 1.374 24 I CB -1.112 36.886 38.000 -0.003 0.000 1.057 24 I HN 0.444 nan 8.210 nan 0.000 0.413 25 Q N 0.199 119.998 119.800 -0.002 0.000 2.167 25 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 25 Q C 1.874 177.873 176.000 -0.002 0.000 0.970 25 Q CA 1.627 57.429 55.803 -0.002 0.000 0.855 25 Q CB -0.139 28.598 28.738 -0.002 0.000 0.911 25 Q HN 0.453 nan 8.270 nan 0.000 0.438 26 D N 0.895 121.294 120.400 -0.002 0.000 2.097 26 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 26 D C 1.775 178.074 176.300 -0.001 0.000 0.984 26 D CA 0.869 54.868 54.000 -0.001 0.000 0.826 26 D CB 0.027 40.826 40.800 -0.001 0.000 0.973 26 D HN 0.039 nan 8.370 nan 0.000 0.460 27 I N 0.726 121.295 120.570 -0.001 0.000 2.118 27 I HA -0.229 3.941 4.170 -0.000 0.000 0.241 27 I C 2.637 178.754 176.117 -0.002 0.000 1.070 27 I CA 0.769 62.068 61.300 -0.001 0.000 1.327 27 I CB -1.345 36.654 38.000 -0.002 0.000 1.034 27 I HN 0.033 nan 8.210 nan 0.000 0.405 28 V N 1.374 121.287 119.914 -0.002 0.000 2.358 28 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 28 V C 2.849 178.941 176.094 -0.002 0.000 1.047 28 V CA 1.625 63.923 62.300 -0.002 0.000 1.035 28 V CB -1.245 30.576 31.823 -0.003 0.000 0.658 28 V HN 0.473 nan 8.190 nan 0.000 0.452 29 A N 0.118 122.936 122.820 -0.002 0.000 1.986 29 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 29 A C 2.380 179.963 177.584 -0.002 0.000 1.171 29 A CA 2.012 54.047 52.037 -0.002 0.000 0.640 29 A CB -0.449 18.550 19.000 -0.002 0.000 0.811 29 A HN 0.572 nan 8.150 nan 0.000 0.451 30 R N -1.081 119.419 120.500 -0.001 0.000 2.173 30 R HA 0.021 4.361 4.340 -0.000 0.000 0.208 30 R C 1.813 178.114 176.300 0.001 0.000 1.035 30 R CA 0.767 56.867 56.100 0.000 0.000 1.004 30 R CB -0.079 30.221 30.300 0.001 0.000 0.917 30 R HN 0.437 nan 8.270 nan 0.000 0.462 31 E N 0.385 120.585 120.200 0.001 0.000 2.028 31 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 31 E C 2.166 178.766 176.600 0.001 0.000 0.984 31 E CA 2.050 58.451 56.400 0.001 0.000 0.800 31 E CB -0.592 29.108 29.700 -0.000 0.000 0.758 31 E HN 0.357 nan 8.360 nan 0.000 0.448 32 T N -1.054 113.499 114.554 -0.001 0.000 2.833 32 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 32 T C 2.054 176.752 174.700 -0.003 0.000 1.054 32 T CA 1.843 63.941 62.100 -0.003 0.000 1.135 32 T CB -0.570 68.296 68.868 -0.004 0.000 0.869 32 T HN -0.041 nan 8.240 nan 0.000 0.466 33 T N 1.947 116.499 114.554 -0.003 0.000 2.777 33 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 33 T C 2.182 176.879 174.700 -0.005 0.000 1.040 33 T CA 1.552 63.648 62.100 -0.005 0.000 1.141 33 T CB -0.283 68.582 68.868 -0.004 0.000 0.868 33 T HN 0.585 nan 8.240 nan 0.000 0.444 34 Q N 0.111 119.911 119.800 0.000 0.000 2.096 34 Q HA 0.005 4.345 4.340 -0.000 0.000 0.197 34 Q C 2.611 178.614 176.000 0.006 0.000 0.964 34 Q CA 0.717 56.523 55.803 0.005 0.000 0.838 34 Q CB -0.057 28.689 28.738 0.012 0.000 0.906 34 Q HN 0.315 nan 8.270 nan 0.000 0.444 35 Q N 0.946 120.749 119.800 0.006 0.000 2.079 35 Q HA -0.204 4.136 4.340 -0.000 0.000 0.200 35 Q C 2.000 178.000 176.000 -0.001 0.000 0.974 35 Q CA 1.430 57.237 55.803 0.007 0.000 0.840 35 Q CB -0.098 28.643 28.738 0.005 0.000 0.898 35 Q HN 0.439 nan 8.270 nan 0.000 0.430 36 Q N 0.041 119.837 119.800 -0.006 0.000 2.152 36 Q HA -0.203 4.137 4.340 -0.000 0.000 0.206 36 Q C 2.027 178.013 176.000 -0.024 0.000 0.985 36 Q CA 1.397 57.193 55.803 -0.013 0.000 0.863 36 Q CB -0.070 28.661 28.738 -0.013 0.000 0.904 36 Q HN 0.271 nan 8.270 nan 0.000 0.422 37 L N -0.017 121.189 121.223 -0.027 0.000 2.095 37 L HA -0.049 4.290 4.340 -0.000 0.000 0.204 37 L C 1.982 178.806 176.870 -0.075 0.000 1.080 37 L CA 1.365 56.175 54.840 -0.051 0.000 0.759 37 L CB -0.435 41.598 42.059 -0.044 0.000 0.914 37 L HN 0.296 nan 8.230 nan 0.000 0.439 38 L N -0.367 120.837 121.223 -0.033 0.000 2.012 38 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 38 L C 2.663 179.534 176.870 0.002 0.000 1.073 38 L CA 1.706 56.548 54.840 0.004 0.000 0.748 38 L CB -0.576 41.524 42.059 0.068 0.000 0.891 38 L HN 0.286 nan 8.230 nan 0.000 0.431 39 K N -0.786 119.614 120.400 0.000 0.000 2.026 39 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 39 K C 2.048 178.637 176.600 -0.019 0.000 1.048 39 K CA 1.890 58.180 56.287 0.005 0.000 0.929 39 K CB -0.316 32.184 32.500 0.001 0.000 0.713 39 K HN 0.303 nan 8.250 nan 0.000 0.439 40 T N 0.843 115.369 114.554 -0.046 0.000 2.777 40 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 40 T C 1.879 176.515 174.700 -0.106 0.000 1.040 40 T CA 1.249 63.312 62.100 -0.060 0.000 1.141 40 T CB -0.091 68.742 68.868 -0.059 0.000 0.868 40 T HN 0.290 nan 8.240 nan 0.000 0.444 41 R N 0.243 120.624 120.500 -0.197 0.000 2.062 41 R HA -0.013 4.327 4.340 -0.000 0.000 0.229 41 R C -0.071 175.972 176.300 -0.427 0.000 1.128 41 R CA 1.057 56.922 56.100 -0.391 0.000 0.960 41 R CB 0.013 29.939 30.300 -0.623 0.000 0.855 41 R HN 0.422 nan 8.270 nan 0.000 0.432 42 Y N 0.709 121.002 120.300 -0.013 0.000 2.863 42 Y HA 0.351 4.901 4.550 0.000 0.000 0.348 42 Y C -1.752 174.136 175.900 -0.019 0.000 1.028 42 Y CA -2.542 55.547 58.100 -0.017 0.000 1.213 42 Y CB 1.716 40.162 38.460 -0.024 0.000 1.120 42 Y HN 0.157 nan 8.280 nan 0.000 0.598 43 P HA -0.162 nan 4.420 nan 0.000 0.217 43 P C 0.090 177.422 177.300 0.053 0.000 1.150 43 P CA 1.400 64.532 63.100 0.054 0.000 0.832 43 P CB 0.437 32.156 31.700 0.032 0.000 0.787 44 D N 0.469 120.907 120.400 0.064 0.000 2.663 44 D HA 0.066 4.706 4.640 -0.000 0.000 0.243 44 D C 0.567 176.875 176.300 0.015 0.000 1.218 44 D CA -0.240 53.780 54.000 0.034 0.000 0.846 44 D CB -0.481 40.336 40.800 0.028 0.000 1.014 44 D HN 0.119 nan 8.370 nan 0.000 0.476 45 L N 1.700 122.938 121.223 0.025 0.000 2.654 45 L HA -0.041 4.299 4.340 -0.000 0.000 0.271 45 L C 0.320 177.150 176.870 -0.066 0.000 1.169 45 L CA 0.165 54.995 54.840 -0.016 0.000 0.947 45 L CB -0.048 42.018 42.059 0.013 0.000 1.232 45 L HN -0.126 nan 8.230 nan 0.000 0.486 46 R N 4.094 124.522 120.500 -0.119 0.000 2.205 46 R HA 0.287 4.627 4.340 -0.000 0.000 0.342 46 R C 0.415 176.574 176.300 -0.234 0.000 1.058 46 R CA -0.177 55.848 56.100 -0.125 0.000 0.904 46 R CB 0.432 30.672 30.300 -0.100 0.000 1.089 46 R HN 0.845 nan 8.270 nan 0.000 0.471 47 S N 2.768 118.360 115.700 -0.179 0.000 2.600 47 S HA 0.117 4.587 4.470 -0.000 0.000 0.265 47 S C -0.066 174.412 174.600 -0.204 0.000 1.325 47 S CA -0.497 57.557 58.200 -0.243 0.000 1.002 47 S CB 0.411 63.551 63.200 -0.100 0.000 0.921 47 S HN 0.436 nan 8.310 nan 0.000 0.554 48 Y N 0.531 120.859 120.300 0.047 0.000 2.359 48 Y HA 0.231 4.782 4.550 0.000 0.000 0.334 48 Y C 0.353 176.334 175.900 0.135 0.000 1.058 48 Y CA -0.614 57.538 58.100 0.086 0.000 1.244 48 Y CB 0.297 38.798 38.460 0.069 0.000 1.187 48 Y HN 0.712 nan 8.280 nan 0.000 0.510 49 Y N 4.398 124.827 120.300 0.214 0.000 2.526 49 Y HA 0.043 4.593 4.550 -0.000 0.000 0.330 49 Y C -0.632 175.399 175.900 0.219 0.000 1.156 49 Y CA -0.462 57.735 58.100 0.162 0.000 1.419 49 Y CB 0.224 38.741 38.460 0.095 0.000 1.250 49 Y HN 0.574 nan 8.280 nan 0.000 0.540 50 F N 7.244 127.006 119.950 -0.315 0.000 2.366 50 F HA 0.252 4.778 4.527 -0.000 0.000 0.357 50 F C -0.632 175.060 175.800 -0.180 0.000 1.107 50 F CA -1.303 56.617 58.000 -0.133 0.000 1.208 50 F CB -0.269 38.665 39.000 -0.110 0.000 1.464 50 F HN 0.499 nan 8.300 nan 0.000 0.501 51 D N 6.603 126.906 120.400 -0.161 0.000 2.434 51 D HA 0.089 4.729 4.640 -0.000 0.000 0.252 51 D C -1.715 174.210 176.300 -0.625 0.000 1.185 51 D CA -1.932 52.001 54.000 -0.113 0.000 0.886 51 D CB 1.320 42.222 40.800 0.170 0.000 1.148 51 D HN 0.290 nan 8.370 nan 0.000 0.483 52 P HA 0.001 nan 4.420 nan 0.000 0.252 52 P C -0.423 176.723 177.300 -0.258 0.000 1.265 52 P CA 0.309 63.096 63.100 -0.522 0.000 0.775 52 P CB 0.252 31.812 31.700 -0.232 0.000 1.128 53 N N -1.142 117.436 118.700 -0.203 0.000 2.145 53 N HA 0.106 4.846 4.740 -0.000 0.000 0.219 53 N C 1.363 176.827 175.510 -0.076 0.000 1.266 53 N CA 0.639 53.629 53.050 -0.100 0.000 0.902 53 N CB -0.083 38.367 38.487 -0.062 0.000 1.078 53 N HN 0.130 nan 8.380 nan 0.000 0.513 54 G N 0.987 109.729 108.800 -0.098 0.000 2.168 54 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.257 54 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.257 54 G C 0.897 175.780 174.900 -0.029 0.000 0.997 54 G CA 1.012 46.085 45.100 -0.044 0.000 0.708 54 G HN 0.454 nan 8.290 nan 0.000 0.520 55 S N -1.290 114.388 115.700 -0.036 0.000 2.501 55 S HA 0.469 4.939 4.470 -0.000 0.000 0.220 55 S C 1.029 175.607 174.600 -0.037 0.000 0.997 55 S CA 0.432 58.613 58.200 -0.032 0.000 0.919 55 S CB -0.027 63.154 63.200 -0.032 0.000 0.778 55 S HN 0.496 nan 8.310 nan 0.000 0.523 56 L N 1.552 122.756 121.223 -0.032 0.000 2.341 56 L HA 0.513 4.853 4.340 -0.000 0.000 0.267 56 L C -0.199 176.660 176.870 -0.019 0.000 1.009 56 L CA -1.229 53.572 54.840 -0.066 0.000 0.819 56 L CB 1.354 43.307 42.059 -0.176 0.000 1.323 56 L HN 0.039 nan 8.230 nan 0.000 0.425 57 D N 0.638 121.010 120.400 -0.046 0.000 2.300 57 D HA -0.031 4.609 4.640 -0.000 0.000 0.235 57 D C 1.385 177.730 176.300 0.076 0.000 1.338 57 D CA 0.246 54.245 54.000 -0.002 0.000 0.903 57 D CB 0.660 41.446 40.800 -0.024 0.000 1.180 57 D HN 0.493 nan 8.370 nan 0.000 0.485 58 I N -1.145 119.477 120.570 0.087 0.000 2.394 58 I HA -0.208 3.962 4.170 -0.000 0.000 0.251 58 I C 0.646 176.917 176.117 0.258 0.000 1.136 58 I CA 1.060 62.462 61.300 0.170 0.000 1.425 58 I CB -0.571 37.461 38.000 0.053 0.000 1.079 58 I HN 0.141 nan 8.210 nan 0.000 0.425 59 N N 1.365 120.151 118.700 0.143 0.000 2.453 59 N HA 0.282 5.022 4.740 -0.000 0.000 0.270 59 N C 0.916 176.393 175.510 -0.055 0.000 1.195 59 N CA -0.020 53.089 53.050 0.099 0.000 0.902 59 N CB 0.244 38.775 38.487 0.073 0.000 1.186 59 N HN 0.420 nan 8.380 nan 0.000 0.510 60 G N 0.118 108.810 108.800 -0.180 0.000 2.356 60 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.296 60 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.296 60 G C -0.456 174.221 174.900 -0.372 0.000 1.022 60 G CA 0.212 44.925 45.100 -0.643 0.000 0.961 60 G HN 0.444 nan 8.290 nan 0.000 0.510 61 L N -1.088 120.017 121.223 -0.195 0.000 2.334 61 L HA 0.552 4.892 4.340 -0.000 0.000 0.270 61 L C 0.770 177.575 176.870 -0.108 0.000 1.018 61 L CA -1.140 53.621 54.840 -0.132 0.000 0.811 61 L CB 1.573 43.584 42.059 -0.080 0.000 1.271 61 L HN 0.315 nan 8.230 nan 0.000 0.443 62 Q N 2.026 121.774 119.800 -0.086 0.000 2.373 62 Q HA 0.074 4.414 4.340 -0.000 0.000 0.255 62 Q C -0.318 175.653 176.000 -0.048 0.000 0.980 62 Q CA 0.028 55.793 55.803 -0.063 0.000 0.882 62 Q CB 0.876 29.582 28.738 -0.053 0.000 1.249 62 Q HN 0.329 nan 8.270 nan 0.000 0.438 63 K N 2.404 122.781 120.400 -0.039 0.000 2.485 63 K HA -0.121 4.199 4.320 -0.000 0.000 0.277 63 K C 0.406 176.989 176.600 -0.027 0.000 0.990 63 K CA 0.509 56.778 56.287 -0.030 0.000 0.994 63 K CB 0.540 33.026 32.500 -0.024 0.000 0.906 63 K HN 0.746 nan 8.250 nan 0.000 0.488 64 Q N 2.192 121.977 119.800 -0.025 0.000 2.079 64 Q HA -0.222 4.118 4.340 -0.000 0.000 0.200 64 Q C -0.154 175.834 176.000 -0.019 0.000 0.974 64 Q CA 1.267 57.056 55.803 -0.024 0.000 0.840 64 Q CB -0.018 28.705 28.738 -0.025 0.000 0.898 64 Q HN 0.790 nan 8.270 nan 0.000 0.430 65 Q N 1.378 121.169 119.800 -0.016 0.000 2.451 65 Q HA -0.158 4.181 4.340 -0.000 0.000 0.334 65 Q C -1.353 174.642 176.000 -0.009 0.000 1.462 65 Q CA 0.068 55.865 55.803 -0.011 0.000 0.876 65 Q CB -0.773 27.958 28.738 -0.011 0.000 1.125 65 Q HN 0.517 nan 8.270 nan 0.000 0.358 66 E N -0.033 120.162 120.200 -0.009 0.000 2.105 66 E HA 0.337 4.686 4.350 -0.000 0.000 0.285 66 E C 0.218 176.819 176.600 0.001 0.000 1.055 66 E CA 0.246 56.642 56.400 -0.008 0.000 0.843 66 E CB 1.852 31.546 29.700 -0.010 0.000 1.067 66 E HN 0.334 nan 8.360 nan 0.000 0.398 67 S N 2.917 118.622 115.700 0.009 0.000 3.171 67 S HA -0.023 4.447 4.470 -0.000 0.000 0.258 67 S C 1.533 176.150 174.600 0.029 0.000 1.083 67 S CA 0.524 58.733 58.200 0.014 0.000 0.801 67 S CB -0.154 63.053 63.200 0.011 0.000 0.831 67 S HN 0.372 nan 8.310 nan 0.000 0.462 68 S N 1.915 117.633 115.700 0.031 0.000 2.356 68 S HA 0.009 4.478 4.470 -0.000 0.000 0.223 68 S C 0.689 175.342 174.600 0.088 0.000 1.032 68 S CA 0.749 58.984 58.200 0.058 0.000 1.005 68 S CB -0.604 62.624 63.200 0.046 0.000 0.867 68 S HN 0.659 nan 8.310 nan 0.000 0.449 69 Q N 1.486 121.304 119.800 0.031 0.000 2.478 69 Q HA -0.009 4.331 4.340 -0.000 0.000 0.323 69 Q C -0.606 175.415 176.000 0.033 0.000 1.087 69 Q CA 0.383 56.173 55.803 -0.022 0.000 1.056 69 Q CB -0.054 28.653 28.738 -0.052 0.000 1.018 69 Q HN 0.626 nan 8.270 nan 0.000 0.387 70 Y N 0.826 121.119 120.300 -0.012 0.000 2.567 70 Y HA 0.814 5.364 4.550 -0.001 0.000 0.333 70 Y C -0.604 175.290 175.900 -0.010 0.000 1.106 70 Y CA -1.566 56.523 58.100 -0.018 0.000 1.157 70 Y CB 1.133 39.584 38.460 -0.015 0.000 1.277 70 Y HN 0.328 nan 8.280 nan 0.000 0.490 71 I N 1.996 122.668 120.570 0.169 0.000 2.478 71 I HA 0.174 4.344 4.170 -0.000 0.000 0.287 71 I C -1.155 175.066 176.117 0.174 0.000 1.042 71 I CA -0.894 60.462 61.300 0.093 0.000 1.067 71 I CB 1.666 39.675 38.000 0.016 0.000 1.233 71 I HN 0.771 nan 8.210 nan 0.000 0.431 72 H N 5.612 124.761 119.070 0.132 0.000 3.145 72 H HA 0.113 4.669 4.556 0.000 0.000 0.263 72 H C -0.309 175.047 175.328 0.047 0.000 1.057 72 H CA 0.201 56.312 56.048 0.104 0.000 1.477 72 H CB 0.499 30.327 29.762 0.110 0.000 1.529 72 H HN 0.704 nan 8.280 nan 0.000 0.508 73 C N 6.376 125.485 119.300 -0.318 0.000 2.585 73 C HA 0.076 4.536 4.460 -0.000 0.000 0.406 73 C C 1.561 176.402 174.990 -0.248 0.000 1.312 73 C CA -0.606 58.297 59.018 -0.193 0.000 1.924 73 C CB -0.386 27.292 27.740 -0.102 0.000 2.578 73 C HN 0.929 nan 8.230 nan 0.000 0.580 74 E N 3.463 123.630 120.200 -0.056 0.000 2.072 74 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 74 E C 1.650 178.251 176.600 0.001 0.000 0.985 74 E CA 1.402 57.809 56.400 0.010 0.000 0.801 74 E CB -0.297 29.434 29.700 0.052 0.000 0.750 74 E HN 0.713 nan 8.360 nan 0.000 0.452 75 N N 0.517 119.220 118.700 0.004 0.000 2.135 75 N HA -0.063 4.677 4.740 -0.000 0.000 0.186 75 N C 0.761 176.273 175.510 0.004 0.000 1.027 75 N CA 0.528 53.583 53.050 0.010 0.000 0.849 75 N CB -0.257 38.236 38.487 0.011 0.000 1.002 75 N HN 0.130 nan 8.380 nan 0.000 0.425 76 c N -0.273 118.332 118.600 0.009 0.000 2.595 76 c HA 0.453 5.023 4.570 -0.000 0.000 0.384 76 c C 2.015 176.063 174.090 -0.071 0.000 1.289 76 c CA -1.026 55.306 56.329 0.005 0.000 2.372 76 c CB 0.523 43.085 42.510 0.088 0.000 2.593 76 c HN 0.434 nan 8.230 nan 0.000 0.639 77 G N 0.308 109.086 108.800 -0.037 0.000 3.233 77 G HA2 0.255 4.215 3.960 -0.000 0.000 0.227 77 G HA3 0.255 4.215 3.960 -0.000 0.000 0.227 77 G C 0.447 175.324 174.900 -0.039 0.000 1.175 77 G CA 0.011 45.102 45.100 -0.015 0.000 0.781 77 G HN 0.691 nan 8.290 nan 0.000 0.542 78 R N -0.065 120.359 120.500 -0.126 0.000 2.875 78 R HA 0.578 4.918 4.340 -0.000 0.000 0.251 78 R C -1.290 174.915 176.300 -0.158 0.000 1.123 78 R CA -0.778 55.264 56.100 -0.097 0.000 1.064 78 R CB 0.595 30.858 30.300 -0.062 0.000 1.205 78 R HN -0.016 nan 8.270 nan 0.000 0.503 79 D N -0.429 119.908 120.400 -0.105 0.000 2.193 79 D HA 0.477 5.117 4.640 -0.000 0.000 0.249 79 D C -0.885 175.349 176.300 -0.111 0.000 1.034 79 D CA -0.415 53.547 54.000 -0.064 0.000 0.902 79 D CB 1.384 42.035 40.800 -0.248 0.000 1.182 79 D HN 0.004 nan 8.370 nan 0.000 0.436 80 V N 1.047 120.919 119.914 -0.071 0.000 2.638 80 V HA 0.266 4.386 4.120 -0.000 0.000 0.306 80 V C -0.060 176.020 176.094 -0.024 0.000 1.052 80 V CA -0.972 61.233 62.300 -0.159 0.000 0.885 80 V CB 2.013 33.589 31.823 -0.412 0.000 0.999 80 V HN 0.558 nan 8.190 nan 0.000 0.424 81 S N 3.191 118.885 115.700 -0.010 0.000 2.596 81 S HA 0.118 4.588 4.470 -0.000 0.000 0.298 81 S C 1.593 176.200 174.600 0.012 0.000 1.255 81 S CA 0.338 58.555 58.200 0.028 0.000 1.083 81 S CB 0.995 64.207 63.200 0.019 0.000 0.837 81 S HN 1.091 nan 8.310 nan 0.000 0.499 82 A N 4.450 127.282 122.820 0.020 0.000 1.940 82 A HA -0.232 4.087 4.320 -0.000 0.000 0.221 82 A C 1.968 179.555 177.584 0.004 0.000 1.190 82 A CA 1.978 54.016 52.037 0.002 0.000 0.647 82 A CB -0.652 18.342 19.000 -0.010 0.000 0.821 82 A HN 0.946 nan 8.150 nan 0.000 0.457 83 N N -1.003 117.702 118.700 0.007 0.000 2.575 83 N HA -0.084 4.656 4.740 -0.000 0.000 0.192 83 N C 0.730 176.249 175.510 0.014 0.000 1.200 83 N CA 0.666 53.721 53.050 0.009 0.000 0.897 83 N CB -0.166 38.326 38.487 0.008 0.000 0.990 83 N HN 0.570 nan 8.380 nan 0.000 0.449 84 R N -0.158 120.352 120.500 0.017 0.000 2.617 84 R HA 0.189 4.529 4.340 -0.000 0.000 0.432 84 R C 0.402 176.732 176.300 0.050 0.000 1.018 84 R CA -0.208 55.911 56.100 0.032 0.000 1.077 84 R CB 0.256 30.575 30.300 0.033 0.000 1.394 84 R HN 0.024 nan 8.270 nan 0.000 0.608 85 L N 0.164 121.410 121.223 0.039 0.000 2.249 85 L HA 0.269 4.609 4.340 -0.000 0.000 0.207 85 L C 2.010 178.934 176.870 0.090 0.000 1.090 85 L CA 1.622 56.495 54.840 0.056 0.000 0.802 85 L CB 0.022 42.094 42.059 0.022 0.000 0.947 85 L HN 0.194 nan 8.230 nan 0.000 0.453 86 A N -0.173 122.681 122.820 0.057 0.000 1.877 86 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 86 A C 2.417 180.030 177.584 0.049 0.000 1.186 86 A CA 1.711 53.775 52.037 0.045 0.000 0.620 86 A CB -1.105 17.911 19.000 0.027 0.000 0.822 86 A HN 0.501 nan 8.150 nan 0.000 0.443 87 A N -1.058 121.794 122.820 0.055 0.000 1.930 87 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 87 A C 1.988 179.607 177.584 0.058 0.000 1.175 87 A CA 1.987 54.051 52.037 0.045 0.000 0.627 87 A CB -0.838 18.187 19.000 0.043 0.000 0.815 87 A HN 0.813 nan 8.150 nan 0.000 0.443 88 H N -0.349 118.719 119.070 -0.003 0.000 2.389 88 H HA 0.064 4.619 4.556 -0.000 0.000 0.299 88 H C 1.666 176.989 175.328 -0.009 0.000 1.081 88 H CA 1.693 57.737 56.048 -0.006 0.000 1.345 88 H CB -0.165 29.593 29.762 -0.006 0.000 1.393 88 H HN 0.366 nan 8.280 nan 0.000 0.520 89 L N 0.046 121.288 121.223 0.031 0.000 2.156 89 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 89 L C 2.091 178.922 176.870 -0.065 0.000 1.095 89 L CA 0.963 55.789 54.840 -0.022 0.000 0.770 89 L CB -0.311 41.775 42.059 0.044 0.000 0.914 89 L HN 0.414 nan 8.230 nan 0.000 0.439 90 Q N 0.524 120.298 119.800 -0.042 0.000 2.541 90 Q HA -0.122 4.218 4.340 -0.000 0.000 0.215 90 Q C 0.981 176.944 176.000 -0.063 0.000 0.977 90 Q CA 0.675 56.454 55.803 -0.039 0.000 0.934 90 Q CB 0.145 28.872 28.738 -0.019 0.000 0.988 90 Q HN 0.599 nan 8.270 nan 0.000 0.521 91 R N -3.044 117.389 120.500 -0.112 0.000 2.504 91 R HA 0.210 4.550 4.340 -0.000 0.000 0.341 91 R C 1.236 177.431 176.300 -0.175 0.000 0.905 91 R CA -0.147 55.882 56.100 -0.119 0.000 1.133 91 R CB -0.706 29.536 30.300 -0.095 0.000 1.704 91 R HN 0.030 nan 8.270 nan 0.000 0.503 92 c N 0.369 118.819 118.600 -0.250 0.000 2.487 92 c HA 0.359 4.929 4.570 -0.000 0.000 0.311 92 c C 2.087 176.102 174.090 -0.126 0.000 1.367 92 c CA 0.038 56.208 56.329 -0.266 0.000 1.865 92 c CB -0.548 41.664 42.510 -0.497 0.000 2.277 92 c HN 0.567 nan 8.230 nan 0.000 0.521 93 L N 1.757 122.923 121.223 -0.095 0.000 2.072 93 L HA -0.055 4.285 4.340 -0.000 0.000 0.205 93 L C 2.922 179.768 176.870 -0.041 0.000 1.079 93 L CA 1.961 56.773 54.840 -0.048 0.000 0.752 93 L CB -0.498 41.543 42.059 -0.030 0.000 0.906 93 L HN 0.546 nan 8.230 nan 0.000 0.436 94 S N -0.526 115.146 115.700 -0.047 0.000 2.399 94 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 94 S C 1.434 176.013 174.600 -0.035 0.000 1.022 94 S CA 0.243 58.422 58.200 -0.036 0.000 0.983 94 S CB -0.255 62.923 63.200 -0.036 0.000 0.803 94 S HN 0.313 nan 8.310 nan 0.000 0.480 95 R N 0.000 120.473 120.500 -0.045 0.000 2.786 95 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 95 R CA 0.000 56.077 56.100 -0.038 0.000 0.921 95 R CB 0.000 30.271 30.300 -0.048 0.000 0.687 95 R HN 0.000 nan 8.270 nan 0.000 0.535