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 3bov_1_A DATA FIRST_RESID 20 DATA SEQUENCE LFTVTAPKEV YTVDVGSSVS LEcDFDRREc TELEGIRASL QKVENDTSLQ DATA SEQUENCE SERATLLEEQ LPLGKALFHI PSVQVRDSGQ YRcLVIcGAA WDYKYLTVKV DATA SEQUENCE KASY 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 20 L HA 0.000 nan 4.340 nan 0.000 0.249 20 L C 0.000 176.896 176.870 0.043 0.000 1.165 20 L CA 0.000 54.852 54.840 0.021 0.000 0.813 20 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 21 F N 2.997 122.912 119.950 -0.058 0.000 2.506 21 F HA 0.451 4.980 4.527 0.003 0.000 0.371 21 F C 0.558 176.320 175.800 -0.064 0.000 1.078 21 F CA 0.252 58.232 58.000 -0.034 0.000 1.195 21 F CB 0.779 39.762 39.000 -0.029 0.000 1.099 21 F HN 0.468 nan 8.300 nan 0.000 0.548 22 T N 3.209 117.392 114.554 -0.619 0.000 2.906 22 T HA 0.738 5.090 4.350 0.004 0.000 0.295 22 T C -1.063 173.350 174.700 -0.479 0.000 1.075 22 T CA -0.967 60.873 62.100 -0.434 0.000 1.005 22 T CB 1.475 70.207 68.868 -0.228 0.000 1.136 22 T HN 0.340 nan 8.240 nan 0.000 0.498 23 V N 1.614 121.388 119.914 -0.234 0.000 2.581 23 V HA 0.718 4.840 4.120 0.004 0.000 0.303 23 V C 0.014 176.093 176.094 -0.024 0.000 1.041 23 V CA -0.481 61.779 62.300 -0.067 0.000 0.907 23 V CB 1.970 33.830 31.823 0.062 0.000 0.994 23 V HN 1.191 nan 8.190 nan 0.000 0.442 24 T N 3.114 117.678 114.554 0.017 0.000 2.893 24 T HA 0.717 5.069 4.350 0.004 0.000 0.291 24 T C -0.446 174.300 174.700 0.076 0.000 1.028 24 T CA -0.397 61.719 62.100 0.027 0.000 0.995 24 T CB 1.792 70.658 68.868 -0.003 0.000 1.051 24 T HN 0.893 nan 8.240 nan 0.000 0.470 25 A N 3.629 126.502 122.820 0.089 0.000 2.267 25 A HA 0.646 4.968 4.320 0.004 0.000 0.315 25 A C -1.548 176.093 177.584 0.094 0.000 1.297 25 A CA -1.588 50.525 52.037 0.126 0.000 0.865 25 A CB 0.546 19.643 19.000 0.162 0.000 1.165 25 A HN 0.567 nan 8.150 nan 0.000 0.513 26 P HA -0.083 nan 4.420 nan 0.000 0.218 26 P C 0.229 177.539 177.300 0.016 0.000 1.149 26 P CA 1.290 64.417 63.100 0.045 0.000 0.817 26 P CB 0.261 31.989 31.700 0.047 0.000 0.785 27 K N -0.497 119.919 120.400 0.026 0.000 2.427 27 K HA 0.206 4.528 4.320 0.004 0.000 0.252 27 K C 0.588 177.212 176.600 0.040 0.000 0.931 27 K CA -0.386 55.854 56.287 -0.078 0.000 0.793 27 K CB 1.884 34.149 32.500 -0.392 0.000 1.211 27 K HN -0.267 nan 8.250 nan 0.000 0.426 28 E N 1.103 121.323 120.200 0.033 0.000 2.276 28 E HA 0.052 4.404 4.350 0.004 0.000 0.193 28 E C -0.328 176.362 176.600 0.149 0.000 0.983 28 E CA 0.328 56.802 56.400 0.122 0.000 0.861 28 E CB 0.819 30.580 29.700 0.101 0.000 0.817 28 E HN 0.160 nan 8.360 nan 0.000 0.485 29 V N 1.376 121.317 119.914 0.046 0.000 2.531 29 V HA 0.261 4.384 4.120 0.004 0.000 0.301 29 V C -1.237 174.849 176.094 -0.014 0.000 1.034 29 V CA -0.735 61.617 62.300 0.087 0.000 0.865 29 V CB 0.940 32.794 31.823 0.052 0.000 0.995 29 V HN 0.072 nan 8.190 nan 0.000 0.424 30 Y N 2.326 122.653 120.300 0.045 0.000 2.328 30 Y HA 0.538 5.090 4.550 0.004 0.000 0.337 30 Y C 0.837 176.754 175.900 0.028 0.000 0.966 30 Y CA -0.693 57.426 58.100 0.030 0.000 1.136 30 Y CB 2.113 40.585 38.460 0.020 0.000 1.170 30 Y HN 0.680 nan 8.280 nan 0.000 0.470 31 T N 0.895 115.525 114.554 0.125 0.000 2.758 31 T HA 0.742 5.094 4.350 0.004 0.000 0.285 31 T C -0.786 173.963 174.700 0.082 0.000 0.981 31 T CA -0.678 61.474 62.100 0.087 0.000 0.965 31 T CB 0.702 69.597 68.868 0.045 0.000 0.927 31 T HN 0.299 nan 8.240 nan 0.000 0.448 32 V N 3.049 123.005 119.914 0.069 0.000 2.588 32 V HA 0.376 4.499 4.120 0.004 0.000 0.304 32 V C -0.466 175.640 176.094 0.020 0.000 1.042 32 V CA -1.137 61.191 62.300 0.046 0.000 0.877 32 V CB 1.908 33.755 31.823 0.039 0.000 0.996 32 V HN 0.899 nan 8.190 nan 0.000 0.425 33 D N 2.383 122.787 120.400 0.006 0.000 2.389 33 D HA 0.208 4.851 4.640 0.004 0.000 0.247 33 D C 0.226 176.513 176.300 -0.021 0.000 1.128 33 D CA -0.029 53.963 54.000 -0.014 0.000 0.884 33 D CB 1.782 42.570 40.800 -0.020 0.000 1.194 33 D HN 0.267 nan 8.370 nan 0.000 0.441 34 V N 2.021 121.913 119.914 -0.037 0.000 2.644 34 V HA 0.213 4.335 4.120 0.004 0.000 0.305 34 V C 1.713 177.786 176.094 -0.034 0.000 1.053 34 V CA 1.541 63.819 62.300 -0.037 0.000 1.186 34 V CB 0.439 32.225 31.823 -0.062 0.000 0.895 34 V HN 0.980 nan 8.190 nan 0.000 0.490 35 G N 3.732 112.517 108.800 -0.024 0.000 2.199 35 G HA2 -0.237 3.726 3.960 0.004 0.000 0.254 35 G HA3 -0.237 3.726 3.960 0.004 0.000 0.254 35 G C 0.322 175.211 174.900 -0.018 0.000 0.982 35 G CA 0.211 45.300 45.100 -0.019 0.000 0.632 35 G HN 0.794 nan 8.290 nan 0.000 0.529 36 S N -0.010 115.678 115.700 -0.020 0.000 2.690 36 S HA 0.759 5.231 4.470 0.004 0.000 0.291 36 S C 0.556 175.134 174.600 -0.036 0.000 1.138 36 S CA 0.157 58.348 58.200 -0.016 0.000 1.013 36 S CB 1.708 64.905 63.200 -0.006 0.000 1.053 36 S HN 1.367 nan 8.310 nan 0.000 0.539 37 S N 0.249 115.927 115.700 -0.036 0.000 2.632 37 S HA 0.739 5.211 4.470 0.004 0.000 0.271 37 S C -0.451 174.088 174.600 -0.101 0.000 1.260 37 S CA -0.633 57.500 58.200 -0.112 0.000 1.010 37 S CB 1.195 64.360 63.200 -0.058 0.000 0.965 37 S HN 0.627 nan 8.310 nan 0.000 0.534 38 V N 0.717 120.507 119.914 -0.207 0.000 2.932 38 V HA 0.654 4.776 4.120 0.004 0.000 0.307 38 V C -1.214 174.792 176.094 -0.147 0.000 1.147 38 V CA -0.475 61.759 62.300 -0.110 0.000 0.951 38 V CB 2.522 34.283 31.823 -0.103 0.000 1.031 38 V HN 1.056 nan 8.190 nan 0.000 0.426 39 S N 6.759 122.458 115.700 -0.002 0.000 2.594 39 S HA 0.611 5.083 4.470 0.004 0.000 0.322 39 S C -0.634 173.940 174.600 -0.044 0.000 1.085 39 S CA -0.400 57.833 58.200 0.054 0.000 1.116 39 S CB 0.774 64.069 63.200 0.158 0.000 0.979 39 S HN 0.590 nan 8.310 nan 0.000 0.465 40 L N 3.253 124.382 121.223 -0.158 0.000 2.290 40 L HA 0.475 4.818 4.340 0.004 0.000 0.284 40 L C 0.480 177.393 176.870 0.072 0.000 1.078 40 L CA -0.235 54.407 54.840 -0.329 0.000 0.815 40 L CB 0.659 42.483 42.059 -0.392 0.000 1.162 40 L HN 0.573 nan 8.230 nan 0.000 0.435 41 E N 2.835 123.140 120.200 0.176 0.000 2.199 41 E HA 0.513 4.865 4.350 0.004 0.000 0.269 41 E C -1.695 175.050 176.600 0.242 0.000 0.899 41 E CA -0.591 55.930 56.400 0.202 0.000 0.772 41 E CB 1.805 31.617 29.700 0.186 0.000 1.155 41 E HN 0.615 nan 8.360 nan 0.000 0.408 42 c N 3.833 122.577 118.600 0.240 0.000 2.535 42 c HA 0.460 5.032 4.570 0.004 0.000 0.319 42 c C -1.054 173.168 174.090 0.220 0.000 1.171 42 c CA -0.959 55.515 56.329 0.241 0.000 1.394 42 c CB 1.235 43.932 42.510 0.312 0.000 1.990 42 c HN 0.760 nan 8.230 nan 0.000 0.466 43 D N 1.842 122.330 120.400 0.147 0.000 2.217 43 D HA 0.750 5.392 4.640 0.004 0.000 0.248 43 D C -0.507 175.858 176.300 0.108 0.000 1.008 43 D CA 0.084 54.123 54.000 0.066 0.000 0.914 43 D CB 1.539 42.324 40.800 -0.026 0.000 1.182 43 D HN 0.511 nan 8.370 nan 0.000 0.451 44 F N -2.133 117.777 119.950 -0.068 0.000 2.662 44 F HA 0.381 4.910 4.527 0.004 0.000 0.312 44 F C -0.857 174.850 175.800 -0.156 0.000 1.113 44 F CA -1.160 56.727 58.000 -0.188 0.000 0.951 44 F CB 1.098 40.053 39.000 -0.075 0.000 1.344 44 F HN -0.120 nan 8.300 nan 0.000 0.462 45 D N 2.134 122.456 120.400 -0.130 0.000 2.470 45 D HA 0.119 4.761 4.640 0.004 0.000 0.226 45 D C 1.114 177.553 176.300 0.231 0.000 1.196 45 D CA 0.057 54.035 54.000 -0.037 0.000 0.979 45 D CB 1.117 41.883 40.800 -0.055 0.000 1.059 45 D HN 0.594 nan 8.370 nan 0.000 0.515 46 R N 2.328 122.822 120.500 -0.009 0.000 2.127 46 R HA -0.121 4.221 4.340 0.004 0.000 0.238 46 R C 1.627 178.025 176.300 0.162 0.000 1.134 46 R CA 1.277 57.460 56.100 0.139 0.000 0.975 46 R CB -0.060 30.172 30.300 -0.113 0.000 0.865 46 R HN 0.192 nan 8.270 nan 0.000 0.447 47 R N -0.131 120.421 120.500 0.086 0.000 2.249 47 R HA -0.128 4.215 4.340 0.004 0.000 0.230 47 R C 1.279 177.646 176.300 0.112 0.000 1.121 47 R CA 1.617 57.763 56.100 0.076 0.000 0.997 47 R CB -0.060 30.263 30.300 0.039 0.000 0.867 47 R HN 0.283 nan 8.270 nan 0.000 0.465 48 E N -1.120 119.193 120.200 0.188 0.000 2.447 48 E HA 0.031 4.384 4.350 0.004 0.000 0.195 48 E C -0.077 176.599 176.600 0.127 0.000 1.028 48 E CA 0.201 56.708 56.400 0.179 0.000 0.876 48 E CB 0.413 30.288 29.700 0.291 0.000 0.885 48 E HN 0.213 nan 8.360 nan 0.000 0.500 49 c N 0.777 119.477 118.600 0.166 0.000 2.364 49 c HA 0.703 5.275 4.570 0.004 0.000 0.356 49 c C 0.370 174.507 174.090 0.079 0.000 1.201 49 c CA -0.881 55.511 56.329 0.106 0.000 2.227 49 c CB 0.837 43.460 42.510 0.189 0.000 2.387 49 c HN 0.320 nan 8.230 nan 0.000 0.546 50 T N -1.666 112.912 114.554 0.041 0.000 2.921 50 T HA 0.325 4.677 4.350 0.004 0.000 0.297 50 T C -0.012 174.704 174.700 0.025 0.000 1.013 50 T CA -0.333 61.788 62.100 0.035 0.000 0.990 50 T CB 1.535 70.415 68.868 0.021 0.000 1.023 50 T HN 0.583 nan 8.240 nan 0.000 0.447 51 E N 1.179 121.397 120.200 0.030 0.000 2.515 51 E HA 0.001 4.354 4.350 0.004 0.000 0.201 51 E C 1.382 177.989 176.600 0.011 0.000 1.071 51 E CA 0.195 56.608 56.400 0.021 0.000 0.880 51 E CB -0.235 29.479 29.700 0.024 0.000 0.828 51 E HN 0.640 nan 8.360 nan 0.000 0.540 52 L N 0.254 121.484 121.223 0.011 0.000 1.993 52 L HA -0.074 4.268 4.340 0.004 0.000 0.206 52 L C 1.843 178.713 176.870 0.000 0.000 1.074 52 L CA 1.971 56.814 54.840 0.006 0.000 0.746 52 L CB -0.621 41.442 42.059 0.007 0.000 0.896 52 L HN 0.210 nan 8.230 nan 0.000 0.435 53 E N -0.559 119.639 120.200 -0.003 0.000 2.152 53 E HA 0.083 4.435 4.350 0.004 0.000 0.192 53 E C 0.526 177.116 176.600 -0.018 0.000 0.983 53 E CA 0.542 56.934 56.400 -0.012 0.000 0.818 53 E CB 0.147 29.836 29.700 -0.018 0.000 0.758 53 E HN 0.671 nan 8.360 nan 0.000 0.467 54 G N 0.859 109.650 108.800 -0.015 0.000 2.674 54 G HA2 -0.140 3.822 3.960 0.004 0.000 0.686 54 G HA3 -0.140 3.822 3.960 0.004 0.000 0.686 54 G C -1.106 173.772 174.900 -0.037 0.000 1.195 54 G CA -0.367 44.721 45.100 -0.020 0.000 0.776 54 G HN 0.179 nan 8.290 nan 0.000 0.654 55 I N 1.019 121.568 120.570 -0.035 0.000 2.608 55 I HA 0.885 5.057 4.170 0.004 0.000 0.295 55 I C -0.481 175.600 176.117 -0.062 0.000 1.049 55 I CA -1.362 59.897 61.300 -0.069 0.000 1.063 55 I CB 1.536 39.503 38.000 -0.054 0.000 1.248 55 I HN 0.625 nan 8.210 nan 0.000 0.424 56 R N 5.586 126.039 120.500 -0.077 0.000 2.621 56 R HA 0.758 5.101 4.340 0.004 0.000 0.284 56 R C -1.448 174.831 176.300 -0.035 0.000 0.998 56 R CA -0.854 55.223 56.100 -0.038 0.000 0.895 56 R CB 1.916 32.204 30.300 -0.020 0.000 1.195 56 R HN 0.704 nan 8.270 nan 0.000 0.450 57 A N 0.806 123.636 122.820 0.017 0.000 2.380 57 A HA 0.787 5.109 4.320 0.004 0.000 0.315 57 A C -0.818 176.901 177.584 0.226 0.000 1.101 57 A CA -0.639 51.469 52.037 0.119 0.000 0.771 57 A CB 1.969 21.032 19.000 0.106 0.000 1.287 57 A HN 0.513 nan 8.150 nan 0.000 0.436 58 S N 0.150 115.999 115.700 0.248 0.000 2.592 58 S HA 0.496 4.968 4.470 0.004 0.000 0.275 58 S C -1.894 172.572 174.600 -0.223 0.000 1.169 58 S CA -0.420 57.822 58.200 0.070 0.000 0.958 58 S CB 0.904 64.108 63.200 0.006 0.000 1.095 58 S HN 1.203 nan 8.310 nan 0.000 0.471 59 L N 5.175 126.084 121.223 -0.524 0.000 2.265 59 L HA 0.594 4.936 4.340 0.004 0.000 0.289 59 L C -0.624 176.115 176.870 -0.220 0.000 1.033 59 L CA 0.293 54.720 54.840 -0.688 0.000 0.814 59 L CB 1.121 42.501 42.059 -1.131 0.000 1.203 59 L HN 0.699 nan 8.230 nan 0.000 0.423 60 Q N 4.707 124.445 119.800 -0.103 0.000 2.331 60 Q HA 0.341 4.684 4.340 0.004 0.000 0.267 60 Q C -0.952 175.043 176.000 -0.009 0.000 1.006 60 Q CA -0.714 55.058 55.803 -0.050 0.000 0.818 60 Q CB 2.379 31.049 28.738 -0.113 0.000 1.276 60 Q HN 0.459 nan 8.270 nan 0.000 0.450 61 K N 1.989 122.346 120.400 -0.072 0.000 2.322 61 K HA 0.133 4.455 4.320 0.004 0.000 0.283 61 K C 0.583 177.030 176.600 -0.255 0.000 1.042 61 K CA -0.153 55.907 56.287 -0.378 0.000 0.958 61 K CB 0.896 33.148 32.500 -0.412 0.000 0.984 61 K HN 0.455 nan 8.250 nan 0.000 0.473 62 V N 2.945 122.699 119.914 -0.266 0.000 2.379 62 V HA -0.100 4.022 4.120 0.004 0.000 0.245 62 V C 0.549 176.566 176.094 -0.129 0.000 1.044 62 V CA 1.447 63.668 62.300 -0.131 0.000 1.036 62 V CB -0.282 31.499 31.823 -0.071 0.000 0.664 62 V HN 0.753 nan 8.190 nan 0.000 0.453 63 E N -0.012 120.090 120.200 -0.165 0.000 2.256 63 E HA 0.347 4.700 4.350 0.004 0.000 0.267 63 E C -0.621 175.909 176.600 -0.117 0.000 0.892 63 E CA -0.715 55.614 56.400 -0.119 0.000 0.775 63 E CB 1.286 30.925 29.700 -0.102 0.000 1.207 63 E HN 0.255 nan 8.360 nan 0.000 0.420 64 N N 1.998 120.649 118.700 -0.080 0.000 2.727 64 N HA -0.183 4.559 4.740 0.004 0.000 0.251 64 N C -1.151 174.321 175.510 -0.064 0.000 1.040 64 N CA 1.176 54.188 53.050 -0.064 0.000 0.712 64 N CB -0.667 37.786 38.487 -0.056 0.000 0.912 64 N HN 0.499 nan 8.380 nan 0.000 0.545 65 D N -1.308 119.054 120.400 -0.064 0.000 2.990 65 D HA 0.294 4.936 4.640 0.004 0.000 0.227 65 D C 0.995 177.269 176.300 -0.043 0.000 1.249 65 D CA -0.145 53.823 54.000 -0.053 0.000 0.891 65 D CB 0.962 41.722 40.800 -0.066 0.000 1.647 65 D HN 0.067 nan 8.370 nan 0.000 0.530 66 T N -0.788 113.748 114.554 -0.031 0.000 3.081 66 T HA 0.170 4.522 4.350 0.004 0.000 0.255 66 T C 0.713 175.398 174.700 -0.025 0.000 1.113 66 T CA 0.030 62.114 62.100 -0.027 0.000 1.082 66 T CB 0.051 68.907 68.868 -0.021 0.000 0.939 66 T HN 0.128 nan 8.240 nan 0.000 0.506 67 S N 1.471 117.157 115.700 -0.024 0.000 2.554 67 S HA 0.474 4.946 4.470 0.004 0.000 0.278 67 S C 0.898 175.480 174.600 -0.030 0.000 1.242 67 S CA -0.806 57.381 58.200 -0.021 0.000 1.051 67 S CB 1.581 64.774 63.200 -0.011 0.000 0.986 67 S HN 0.256 nan 8.310 nan 0.000 0.502 68 L N 2.638 123.841 121.223 -0.033 0.000 2.046 68 L HA 0.019 4.361 4.340 0.004 0.000 0.208 68 L C 0.936 177.779 176.870 -0.046 0.000 1.077 68 L CA 1.835 56.648 54.840 -0.045 0.000 0.747 68 L CB -0.235 41.796 42.059 -0.047 0.000 0.896 68 L HN 0.751 nan 8.230 nan 0.000 0.432 69 Q N -0.651 119.131 119.800 -0.030 0.000 2.306 69 Q HA 0.264 4.606 4.340 0.004 0.000 0.265 69 Q C -0.440 175.559 176.000 -0.002 0.000 1.022 69 Q CA -0.527 55.261 55.803 -0.025 0.000 0.853 69 Q CB 1.703 30.432 28.738 -0.016 0.000 1.327 69 Q HN 0.223 nan 8.270 nan 0.000 0.449 70 S N 2.008 117.716 115.700 0.013 0.000 2.544 70 S HA -0.035 4.437 4.470 0.004 0.000 0.290 70 S C 0.442 175.062 174.600 0.034 0.000 1.276 70 S CA 0.337 58.567 58.200 0.051 0.000 1.075 70 S CB 0.369 63.617 63.200 0.080 0.000 0.849 70 S HN 0.731 nan 8.310 nan 0.000 0.494 71 E N 3.627 123.847 120.200 0.034 0.000 2.435 71 E HA 0.027 4.380 4.350 0.004 0.000 0.195 71 E C 1.756 178.374 176.600 0.031 0.000 1.029 71 E CA 0.364 56.780 56.400 0.028 0.000 0.865 71 E CB 0.183 29.896 29.700 0.021 0.000 0.833 71 E HN 0.642 nan 8.360 nan 0.000 0.510 72 R N 0.295 120.814 120.500 0.033 0.000 2.290 72 R HA 0.227 4.570 4.340 0.004 0.000 0.197 72 R C 0.455 176.764 176.300 0.015 0.000 0.913 72 R CA -0.020 56.093 56.100 0.022 0.000 1.040 72 R CB 0.652 30.964 30.300 0.020 0.000 0.992 72 R HN -0.067 nan 8.270 nan 0.000 0.500 73 A N 0.828 123.661 122.820 0.023 0.000 2.295 73 A HA 0.557 4.879 4.320 0.004 0.000 0.318 73 A C -0.406 177.241 177.584 0.106 0.000 1.134 73 A CA -0.202 51.864 52.037 0.047 0.000 0.827 73 A CB 1.180 20.196 19.000 0.025 0.000 1.136 73 A HN 0.003 nan 8.150 nan 0.000 0.493 74 T N 1.764 116.403 114.554 0.142 0.000 2.861 74 T HA 0.434 4.786 4.350 0.004 0.000 0.287 74 T C -0.634 174.140 174.700 0.124 0.000 1.003 74 T CA -0.359 61.818 62.100 0.129 0.000 0.977 74 T CB 1.148 70.075 68.868 0.098 0.000 0.996 74 T HN 0.562 nan 8.240 nan 0.000 0.448 75 L N 3.981 125.255 121.223 0.085 0.000 2.410 75 L HA 0.379 4.722 4.340 0.004 0.000 0.273 75 L C -0.465 176.367 176.870 -0.062 0.000 1.144 75 L CA -0.091 54.716 54.840 -0.055 0.000 0.863 75 L CB 0.032 42.058 42.059 -0.055 0.000 1.140 75 L HN 0.589 nan 8.230 nan 0.000 0.463 76 L N 6.329 127.490 121.223 -0.104 0.000 2.356 76 L HA 0.204 4.546 4.340 0.004 0.000 0.282 76 L C 1.227 178.054 176.870 -0.072 0.000 1.132 76 L CA -0.091 54.701 54.840 -0.081 0.000 0.923 76 L CB -0.045 41.960 42.059 -0.090 0.000 1.278 76 L HN 0.748 nan 8.230 nan 0.000 0.436 77 E N 1.668 121.840 120.200 -0.046 0.000 2.204 77 E HA -0.213 4.139 4.350 0.004 0.000 0.195 77 E C 1.703 178.296 176.600 -0.012 0.000 0.990 77 E CA 1.130 57.515 56.400 -0.024 0.000 0.821 77 E CB 0.240 29.934 29.700 -0.011 0.000 0.750 77 E HN 0.686 nan 8.360 nan 0.000 0.477 78 E N 0.895 121.082 120.200 -0.023 0.000 2.265 78 E HA -0.221 4.131 4.350 0.004 0.000 0.196 78 E C 1.457 178.047 176.600 -0.016 0.000 0.996 78 E CA 0.901 57.291 56.400 -0.018 0.000 0.832 78 E CB -0.039 29.646 29.700 -0.025 0.000 0.756 78 E HN 0.268 nan 8.360 nan 0.000 0.491 79 Q N 0.360 120.147 119.800 -0.022 0.000 2.424 79 Q HA 0.165 4.507 4.340 0.004 0.000 0.204 79 Q C 2.428 178.429 176.000 0.002 0.000 0.933 79 Q CA 0.142 55.932 55.803 -0.022 0.000 0.929 79 Q CB 0.088 28.804 28.738 -0.036 0.000 1.037 79 Q HN 0.394 nan 8.270 nan 0.000 0.511 80 L N 0.847 122.099 121.223 0.049 0.000 2.083 80 L HA -0.152 4.190 4.340 0.004 0.000 0.209 80 L C -0.612 176.330 176.870 0.120 0.000 1.083 80 L CA 1.203 56.143 54.840 0.166 0.000 0.752 80 L CB -1.602 40.567 42.059 0.182 0.000 0.899 80 L HN 0.114 nan 8.230 nan 0.000 0.433 81 P HA -0.136 nan 4.420 nan 0.000 0.225 81 P C 1.405 178.677 177.300 -0.048 0.000 1.148 81 P CA 1.200 64.312 63.100 0.019 0.000 0.779 81 P CB 0.051 31.758 31.700 0.011 0.000 0.780 82 L N -2.235 118.938 121.223 -0.082 0.000 2.612 82 L HA 0.285 4.627 4.340 0.004 0.000 0.230 82 L C 1.294 178.002 176.870 -0.270 0.000 1.140 82 L CA 0.405 55.166 54.840 -0.132 0.000 0.896 82 L CB -1.065 40.939 42.059 -0.093 0.000 1.065 82 L HN 0.077 nan 8.230 nan 0.000 0.447 83 G N 1.041 109.557 108.800 -0.473 0.000 2.198 83 G HA2 -0.289 3.674 3.960 0.004 0.000 0.260 83 G HA3 -0.289 3.674 3.960 0.004 0.000 0.260 83 G C 0.080 174.487 174.900 -0.822 0.000 1.025 83 G CA 0.105 44.512 45.100 -1.156 0.000 0.769 83 G HN 0.435 nan 8.290 nan 0.000 0.507 84 K N -0.012 120.202 120.400 -0.310 0.000 2.413 84 K HA 0.662 4.985 4.320 0.004 0.000 0.257 84 K C 0.008 176.672 176.600 0.107 0.000 0.946 84 K CA -0.145 56.110 56.287 -0.054 0.000 0.823 84 K CB 2.101 34.566 32.500 -0.057 0.000 1.109 84 K HN 0.462 nan 8.250 nan 0.000 0.427 85 A N 4.171 127.090 122.820 0.164 0.000 2.294 85 A HA 0.424 4.746 4.320 0.004 0.000 0.316 85 A C -0.927 176.422 177.584 -0.392 0.000 1.359 85 A CA -0.551 51.417 52.037 -0.115 0.000 0.956 85 A CB -0.047 18.919 19.000 -0.055 0.000 1.155 85 A HN 0.520 nan 8.150 nan 0.000 0.544 86 L N 3.265 124.221 121.223 -0.445 0.000 2.298 86 L HA 0.558 4.901 4.340 0.004 0.000 0.284 86 L C -1.120 175.504 176.870 -0.411 0.000 1.013 86 L CA 0.087 54.751 54.840 -0.294 0.000 0.824 86 L CB 0.817 42.812 42.059 -0.105 0.000 1.221 86 L HN 0.586 nan 8.230 nan 0.000 0.418 87 F N 3.015 122.964 119.950 -0.002 0.000 2.361 87 F HA 0.363 4.892 4.527 0.004 0.000 0.364 87 F C 0.393 176.178 175.800 -0.026 0.000 1.117 87 F CA -0.527 57.458 58.000 -0.025 0.000 1.071 87 F CB 0.745 39.687 39.000 -0.095 0.000 1.188 87 F HN 0.397 nan 8.300 nan 0.000 0.464 88 H N 5.014 124.117 119.070 0.056 0.000 2.459 88 H HA 0.565 5.123 4.556 0.004 0.000 0.332 88 H C -1.066 174.262 175.328 -0.000 0.000 1.094 88 H CA -0.563 55.488 56.048 0.005 0.000 1.224 88 H CB 1.274 31.033 29.762 -0.005 0.000 1.449 88 H HN 0.598 nan 8.280 nan 0.000 0.484 89 I N 8.398 128.711 120.570 -0.429 0.000 2.382 89 I HA 0.190 4.362 4.170 0.004 0.000 0.285 89 I C -1.694 174.146 176.117 -0.460 0.000 1.007 89 I CA -2.053 59.061 61.300 -0.309 0.000 1.142 89 I CB 2.401 40.282 38.000 -0.199 0.000 1.289 89 I HN 0.495 nan 8.210 nan 0.000 0.453 90 P HA -0.040 nan 4.420 nan 0.000 0.224 90 P C 0.506 177.759 177.300 -0.077 0.000 1.157 90 P CA 0.644 63.658 63.100 -0.143 0.000 0.799 90 P CB 0.617 32.366 31.700 0.081 0.000 0.809 91 S N 0.131 115.791 115.700 -0.066 0.000 2.496 91 S HA 0.330 4.802 4.470 0.004 0.000 0.221 91 S C -0.614 173.963 174.600 -0.038 0.000 1.260 91 S CA -0.553 57.625 58.200 -0.037 0.000 1.181 91 S CB -0.008 63.185 63.200 -0.012 0.000 1.136 91 S HN -0.273 nan 8.310 nan 0.000 0.467 92 V N 5.454 125.341 119.914 -0.046 0.000 2.585 92 V HA 0.314 4.437 4.120 0.004 0.000 0.296 92 V C 0.164 176.252 176.094 -0.010 0.000 1.035 92 V CA 0.153 62.433 62.300 -0.033 0.000 1.084 92 V CB 1.165 32.966 31.823 -0.037 0.000 0.953 92 V HN 0.709 nan 8.190 nan 0.000 0.483 93 Q N 2.584 122.387 119.800 0.005 0.000 2.359 93 Q HA 0.439 4.782 4.340 0.004 0.000 0.275 93 Q C 0.988 177.007 176.000 0.030 0.000 1.082 93 Q CA -0.750 55.063 55.803 0.016 0.000 0.849 93 Q CB 1.944 30.693 28.738 0.019 0.000 1.377 93 Q HN 0.402 nan 8.270 nan 0.000 0.452 94 V N 1.321 121.257 119.914 0.037 0.000 2.380 94 V HA -0.268 3.854 4.120 0.004 0.000 0.251 94 V C 1.836 177.958 176.094 0.047 0.000 1.063 94 V CA 1.933 64.262 62.300 0.049 0.000 1.055 94 V CB -0.297 31.567 31.823 0.069 0.000 0.657 94 V HN 0.587 nan 8.190 nan 0.000 0.455 95 R N -0.073 120.451 120.500 0.040 0.000 2.323 95 R HA -0.052 4.290 4.340 0.004 0.000 0.198 95 R C 1.361 177.689 176.300 0.047 0.000 0.988 95 R CA 0.664 56.784 56.100 0.033 0.000 1.041 95 R CB -0.229 30.085 30.300 0.023 0.000 0.926 95 R HN 0.553 nan 8.270 nan 0.000 0.476 96 D N 0.822 121.264 120.400 0.070 0.000 2.363 96 D HA -0.048 4.595 4.640 0.004 0.000 0.220 96 D C 0.608 177.018 176.300 0.183 0.000 0.994 96 D CA 0.513 54.594 54.000 0.135 0.000 0.890 96 D CB 0.114 40.972 40.800 0.097 0.000 0.906 96 D HN 0.148 nan 8.370 nan 0.000 0.530 97 S N -0.156 115.608 115.700 0.106 0.000 2.572 97 S HA 0.490 4.962 4.470 0.004 0.000 0.279 97 S C 0.767 175.411 174.600 0.072 0.000 1.341 97 S CA 0.120 58.384 58.200 0.107 0.000 1.043 97 S CB 1.764 65.004 63.200 0.066 0.000 0.887 97 S HN 0.371 nan 8.310 nan 0.000 0.516 98 G N 0.804 109.659 108.800 0.092 0.000 2.331 98 G HA2 0.060 4.022 3.960 0.004 0.000 0.402 98 G HA3 0.060 4.022 3.960 0.004 0.000 0.402 98 G C -1.322 173.580 174.900 0.003 0.000 1.275 98 G CA -0.770 44.326 45.100 -0.007 0.000 1.003 98 G HN 0.936 nan 8.290 nan 0.000 0.500 99 Q N -0.794 118.954 119.800 -0.087 0.000 2.259 99 Q HA 0.694 5.036 4.340 0.004 0.000 0.246 99 Q C -1.180 174.716 176.000 -0.173 0.000 0.920 99 Q CA -0.493 55.313 55.803 0.004 0.000 0.895 99 Q CB 0.851 29.588 28.738 -0.001 0.000 1.220 99 Q HN 0.513 nan 8.270 nan 0.000 0.439 100 Y N 0.584 120.933 120.300 0.081 0.000 2.576 100 Y HA 0.440 4.993 4.550 0.004 0.000 0.346 100 Y C -0.469 175.464 175.900 0.055 0.000 1.018 100 Y CA -1.055 57.055 58.100 0.017 0.000 1.050 100 Y CB 1.790 40.204 38.460 -0.076 0.000 1.280 100 Y HN 0.505 nan 8.280 nan 0.000 0.474 101 R N 1.916 122.458 120.500 0.070 0.000 2.387 101 R HA 0.654 4.997 4.340 0.004 0.000 0.314 101 R C -1.375 174.836 176.300 -0.149 0.000 0.958 101 R CA -0.609 55.383 56.100 -0.181 0.000 0.846 101 R CB 0.696 30.735 30.300 -0.435 0.000 1.147 101 R HN 0.901 nan 8.270 nan 0.000 0.447 102 c N 5.021 123.568 118.600 -0.089 0.000 2.285 102 c HA 0.628 5.200 4.570 0.004 0.000 0.335 102 c C -0.353 173.789 174.090 0.088 0.000 1.267 102 c CA -1.225 55.074 56.329 -0.051 0.000 1.762 102 c CB -0.254 42.308 42.510 0.086 0.000 2.365 102 c HN 0.748 nan 8.230 nan 0.000 0.527 103 L N 5.392 126.667 121.223 0.088 0.000 2.341 103 L HA 0.875 5.217 4.340 0.004 0.000 0.278 103 L C -0.612 176.379 176.870 0.203 0.000 1.005 103 L CA -0.219 54.731 54.840 0.183 0.000 0.818 103 L CB 1.801 43.911 42.059 0.085 0.000 1.259 103 L HN 0.715 nan 8.230 nan 0.000 0.418 104 V N 6.060 126.125 119.914 0.253 0.000 2.656 104 V HA 0.560 4.683 4.120 0.004 0.000 0.307 104 V C -0.260 175.961 176.094 0.212 0.000 1.051 104 V CA -0.477 61.912 62.300 0.149 0.000 0.893 104 V CB 1.813 33.649 31.823 0.022 0.000 0.999 104 V HN 0.642 nan 8.190 nan 0.000 0.426 105 I N 2.983 123.567 120.570 0.023 0.000 2.465 105 I HA 0.527 4.699 4.170 0.004 0.000 0.291 105 I C -0.855 175.125 176.117 -0.228 0.000 1.014 105 I CA -0.238 61.035 61.300 -0.045 0.000 1.093 105 I CB 2.009 40.010 38.000 0.002 0.000 1.267 105 I HN 0.526 nan 8.210 nan 0.000 0.431 106 c N 5.528 123.873 118.600 -0.425 0.000 2.455 106 c HA 0.714 5.286 4.570 0.004 0.000 0.321 106 c C 1.039 174.984 174.090 -0.242 0.000 1.102 106 c CA 0.005 56.119 56.329 -0.358 0.000 1.413 106 c CB -0.214 41.987 42.510 -0.514 0.000 1.952 106 c HN 1.162 nan 8.230 nan 0.000 0.428 107 G N 3.382 112.108 108.800 -0.124 0.000 2.591 107 G HA2 -0.143 3.820 3.960 0.004 0.000 0.298 107 G HA3 -0.143 3.820 3.960 0.004 0.000 0.298 107 G C 1.076 175.952 174.900 -0.041 0.000 1.195 107 G CA 0.547 45.605 45.100 -0.070 0.000 0.989 107 G HN 1.428 nan 8.290 nan 0.000 0.551 108 A N 0.379 123.190 122.820 -0.014 0.000 2.195 108 A HA 0.729 5.051 4.320 0.004 0.000 0.210 108 A C 1.637 179.306 177.584 0.142 0.000 1.165 108 A CA 1.716 53.789 52.037 0.061 0.000 0.806 108 A CB -0.482 18.553 19.000 0.059 0.000 0.847 108 A HN 2.347 nan 8.150 nan 0.000 0.482 109 A N 0.707 123.516 122.820 -0.018 0.000 2.425 109 A HA 0.533 4.855 4.320 0.004 0.000 0.249 109 A C -0.042 177.492 177.584 -0.082 0.000 1.084 109 A CA 0.013 51.978 52.037 -0.121 0.000 0.781 109 A CB -0.026 18.779 19.000 -0.324 0.000 1.019 109 A HN 0.975 nan 8.150 nan 0.000 0.490 110 W N 0.859 122.150 121.300 -0.016 0.000 3.146 110 W HA 0.692 5.353 4.660 0.002 0.000 0.319 110 W C -1.881 174.829 176.519 0.319 0.000 1.258 110 W CA -0.728 56.697 57.345 0.135 0.000 1.189 110 W CB 0.905 30.407 29.460 0.071 0.000 1.412 110 W HN 0.685 nan 8.180 nan 0.000 0.567 111 D N 0.212 120.929 120.400 0.528 0.000 2.671 111 D HA 0.616 5.258 4.640 0.004 0.000 0.273 111 D C -1.751 174.775 176.300 0.375 0.000 1.264 111 D CA -0.135 53.983 54.000 0.198 0.000 0.788 111 D CB 2.042 42.819 40.800 -0.039 0.000 1.324 111 D HN 0.424 nan 8.370 nan 0.000 0.424 112 Y N -1.285 119.124 120.300 0.182 0.000 2.638 112 Y HA 0.783 5.335 4.550 0.004 0.000 0.335 112 Y C -1.413 174.469 175.900 -0.030 0.000 1.155 112 Y CA -0.912 57.232 58.100 0.074 0.000 1.046 112 Y CB 1.116 39.598 38.460 0.037 0.000 1.303 112 Y HN 0.091 nan 8.280 nan 0.000 0.460 113 K N 0.886 121.400 120.400 0.190 0.000 2.509 113 K HA 0.434 4.757 4.320 0.004 0.000 0.266 113 K C -1.989 174.592 176.600 -0.031 0.000 0.987 113 K CA -0.999 55.344 56.287 0.093 0.000 0.868 113 K CB 2.368 34.938 32.500 0.116 0.000 1.421 113 K HN 0.805 nan 8.250 nan 0.000 0.444 114 Y N 0.623 121.053 120.300 0.217 0.000 2.361 114 Y HA 0.504 5.056 4.550 0.003 0.000 0.332 114 Y C 0.283 176.280 175.900 0.162 0.000 1.101 114 Y CA -0.585 57.617 58.100 0.171 0.000 1.137 114 Y CB 1.187 39.734 38.460 0.145 0.000 1.207 114 Y HN 0.177 nan 8.280 nan 0.000 0.463 115 L N 1.915 123.334 121.223 0.326 0.000 2.354 115 L HA 0.705 5.047 4.340 0.004 0.000 0.264 115 L C -0.523 176.530 176.870 0.304 0.000 1.008 115 L CA -0.818 54.197 54.840 0.291 0.000 0.819 115 L CB 2.434 44.626 42.059 0.222 0.000 1.339 115 L HN 0.513 nan 8.230 nan 0.000 0.420 116 T N 1.076 115.799 114.554 0.282 0.000 2.841 116 T HA 0.509 4.861 4.350 0.004 0.000 0.283 116 T C -0.590 174.268 174.700 0.264 0.000 1.000 116 T CA -0.395 61.855 62.100 0.251 0.000 0.977 116 T CB 2.166 71.133 68.868 0.166 0.000 0.979 116 T HN 0.181 nan 8.240 nan 0.000 0.446 117 V N 4.374 124.443 119.914 0.258 0.000 2.370 117 V HA 0.422 4.544 4.120 0.004 0.000 0.283 117 V C -0.004 176.184 176.094 0.157 0.000 1.023 117 V CA -0.743 61.678 62.300 0.201 0.000 0.857 117 V CB 1.284 33.209 31.823 0.170 0.000 0.985 117 V HN 0.704 nan 8.190 nan 0.000 0.443 118 K N 3.913 124.391 120.400 0.130 0.000 2.265 118 K HA 0.655 4.977 4.320 0.004 0.000 0.267 118 K C -1.107 175.538 176.600 0.075 0.000 0.994 118 K CA -0.578 55.764 56.287 0.091 0.000 0.860 118 K CB 2.204 34.750 32.500 0.077 0.000 1.099 118 K HN 0.439 nan 8.250 nan 0.000 0.448 119 V N 4.384 124.335 119.914 0.062 0.000 2.398 119 V HA 0.251 4.373 4.120 0.004 0.000 0.286 119 V C -0.243 175.870 176.094 0.032 0.000 1.026 119 V CA -0.870 61.456 62.300 0.045 0.000 0.868 119 V CB 1.335 33.184 31.823 0.044 0.000 0.982 119 V HN 0.577 nan 8.190 nan 0.000 0.443 120 K N 3.837 124.246 120.400 0.014 0.000 2.185 120 K HA 0.822 5.144 4.320 0.004 0.000 0.269 120 K C -0.298 176.274 176.600 -0.047 0.000 0.987 120 K CA -0.178 56.108 56.287 -0.002 0.000 0.865 120 K CB 2.112 34.610 32.500 -0.003 0.000 1.090 120 K HN 0.765 nan 8.250 nan 0.000 0.450 121 A N 1.404 124.178 122.820 -0.078 0.000 2.401 121 A HA 0.663 4.985 4.320 0.004 0.000 0.310 121 A C -0.561 176.838 177.584 -0.309 0.000 1.075 121 A CA -0.656 51.231 52.037 -0.251 0.000 0.746 121 A CB 1.226 20.010 19.000 -0.359 0.000 1.277 121 A HN 0.678 nan 8.150 nan 0.000 0.425 122 S N 0.734 116.190 115.700 -0.407 0.000 2.521 122 S HA 0.850 5.322 4.470 0.004 0.000 0.295 122 S C -1.066 173.287 174.600 -0.412 0.000 1.098 122 S CA -0.443 57.590 58.200 -0.279 0.000 0.999 122 S CB 0.735 63.870 63.200 -0.110 0.000 1.034 122 S HN 0.576 nan 8.310 nan 0.000 0.483 123 Y N 0.000 120.304 120.300 0.007 0.000 2.660 123 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 123 Y CA 0.000 58.104 58.100 0.006 0.000 1.940 123 Y CB 0.000 38.463 38.460 0.006 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758