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 1sg1_1_B DATA FIRST_RESID 9 DATA SEQUENCE RGEFSVcDSV SVWVGDKTTA TDIKGKEVMV LGEVNINNSV FKQYFFETKc DATA SEQUENCE RDXXXXXXGc RGIDSKHWNS YcTTTHTFVK ALTMDGKQAA WRFIRIDTAc DATA SEQUENCE VcVLSRKA 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 0.000 176.182 176.300 -0.196 0.000 0.893 9 R CA 0.000 56.015 56.100 -0.141 0.000 0.921 9 R CB 0.000 30.203 30.300 -0.162 0.000 0.687 10 G N 2.593 111.222 108.800 -0.286 0.000 2.176 10 G HA2 -0.265 3.696 3.960 0.000 0.000 0.252 10 G HA3 -0.265 3.696 3.960 0.000 0.000 0.252 10 G C -0.393 174.083 174.900 -0.708 0.000 1.024 10 G CA 1.025 45.909 45.100 -0.360 0.000 0.755 10 G HN 0.363 nan 8.290 nan 0.000 0.507 11 E N -1.091 118.613 120.200 -0.828 0.000 2.244 11 E HA 0.794 5.145 4.350 0.000 0.000 0.266 11 E C -0.607 175.396 176.600 -0.996 0.000 0.914 11 E CA -0.888 55.071 56.400 -0.735 0.000 0.794 11 E CB 1.475 30.988 29.700 -0.310 0.000 1.210 11 E HN 0.177 nan 8.360 nan 0.000 0.414 12 F N -0.305 119.639 119.950 -0.010 0.000 2.629 12 F HA 0.395 4.922 4.527 0.000 0.000 0.316 12 F C 0.114 175.904 175.800 -0.016 0.000 1.081 12 F CA -1.031 56.963 58.000 -0.011 0.000 0.954 12 F CB 1.698 40.693 39.000 -0.009 0.000 1.337 12 F HN 0.233 nan 8.300 nan 0.000 0.474 13 S N 0.116 115.920 115.700 0.174 0.000 2.652 13 S HA 0.366 4.837 4.470 0.000 0.000 0.270 13 S C 0.782 175.419 174.600 0.061 0.000 1.243 13 S CA -0.749 57.498 58.200 0.077 0.000 0.999 13 S CB 1.897 65.123 63.200 0.043 0.000 0.973 13 S HN 0.455 nan 8.310 nan 0.000 0.544 14 V N -0.022 119.903 119.914 0.018 0.000 2.446 14 V HA -0.002 4.118 4.120 0.000 0.000 0.244 14 V C 0.512 176.599 176.094 -0.013 0.000 1.039 14 V CA 0.940 63.238 62.300 -0.003 0.000 1.045 14 V CB -0.134 31.670 31.823 -0.032 0.000 0.681 14 V HN 0.864 nan 8.190 nan 0.000 0.459 15 c N 0.490 119.078 118.600 -0.019 0.000 2.441 15 c HA 0.497 5.067 4.570 0.000 0.000 0.318 15 c C -0.479 173.602 174.090 -0.014 0.000 1.222 15 c CA -1.327 54.988 56.329 -0.024 0.000 1.474 15 c CB 0.984 43.466 42.510 -0.047 0.000 2.125 15 c HN 0.395 nan 8.230 nan 0.000 0.479 16 D N 1.963 122.358 120.400 -0.008 0.000 2.255 16 D HA 0.532 5.173 4.640 0.000 0.000 0.249 16 D C -0.083 176.206 176.300 -0.017 0.000 1.078 16 D CA 0.464 54.462 54.000 -0.004 0.000 0.896 16 D CB 1.793 42.595 40.800 0.004 0.000 1.194 16 D HN 0.735 nan 8.370 nan 0.000 0.429 17 S N -0.654 115.033 115.700 -0.022 0.000 2.595 17 S HA 0.676 5.147 4.470 0.000 0.000 0.281 17 S C -0.703 173.871 174.600 -0.043 0.000 1.117 17 S CA -0.924 57.252 58.200 -0.041 0.000 0.873 17 S CB 1.923 65.088 63.200 -0.059 0.000 1.108 17 S HN 0.303 nan 8.310 nan 0.000 0.477 18 V N -0.131 119.745 119.914 -0.064 0.000 2.588 18 V HA 0.872 4.992 4.120 0.000 0.000 0.304 18 V C -0.900 175.113 176.094 -0.135 0.000 1.042 18 V CA -0.211 62.050 62.300 -0.065 0.000 0.877 18 V CB 1.506 33.306 31.823 -0.039 0.000 0.996 18 V HN 0.977 nan 8.190 nan 0.000 0.425 19 S N 4.640 120.243 115.700 -0.162 0.000 2.482 19 S HA 0.915 5.385 4.470 0.000 0.000 0.303 19 S C -0.455 173.983 174.600 -0.269 0.000 1.091 19 S CA -0.290 57.679 58.200 -0.385 0.000 1.057 19 S CB 1.563 64.407 63.200 -0.593 0.000 1.031 19 S HN 1.855 nan 8.310 nan 0.000 0.485 20 V N -0.470 119.223 119.914 -0.368 0.000 3.012 20 V HA 0.652 4.772 4.120 0.000 0.000 0.307 20 V C -1.893 174.173 176.094 -0.046 0.000 1.166 20 V CA -1.312 60.951 62.300 -0.061 0.000 0.974 20 V CB 1.043 32.886 31.823 0.033 0.000 1.040 20 V HN 0.917 nan 8.190 nan 0.000 0.428 21 W N 2.161 123.622 121.300 0.267 0.000 2.356 21 W HA 0.626 5.286 4.660 0.000 0.000 0.311 21 W C -0.057 176.614 176.519 0.253 0.000 1.328 21 W CA -0.158 57.368 57.345 0.302 0.000 1.251 21 W CB 1.503 31.070 29.460 0.179 0.000 1.280 21 W HN 0.562 nan 8.180 nan 0.000 0.524 22 V N 4.324 124.539 119.914 0.502 0.000 2.370 22 V HA 0.410 4.530 4.120 0.000 0.000 0.279 22 V C 0.732 177.130 176.094 0.507 0.000 1.029 22 V CA -0.231 62.316 62.300 0.412 0.000 0.870 22 V CB 1.132 33.123 31.823 0.280 0.000 0.984 22 V HN 0.822 nan 8.190 nan 0.000 0.451 23 G N 2.875 111.896 108.800 0.368 0.000 3.192 23 G HA2 0.126 4.086 3.960 0.000 0.000 0.239 23 G HA3 0.126 4.086 3.960 0.000 0.000 0.239 23 G C 0.245 175.149 174.900 0.008 0.000 1.084 23 G CA 0.229 45.375 45.100 0.076 0.000 0.784 23 G HN 0.806 nan 8.290 nan 0.000 0.540 24 D N -0.225 120.234 120.400 0.099 0.000 2.788 24 D HA 0.161 4.801 4.640 0.000 0.000 0.289 24 D C 0.427 176.772 176.300 0.075 0.000 1.340 24 D CA -0.628 53.409 54.000 0.061 0.000 0.831 24 D CB 0.162 40.993 40.800 0.052 0.000 1.103 24 D HN 0.112 nan 8.370 nan 0.000 0.476 25 K N 0.358 120.833 120.400 0.124 0.000 2.448 25 K HA 0.158 4.478 4.320 0.000 0.000 0.278 25 K C 0.579 177.201 176.600 0.036 0.000 1.009 25 K CA 0.570 56.905 56.287 0.080 0.000 0.995 25 K CB 0.618 33.170 32.500 0.088 0.000 0.917 25 K HN 0.181 nan 8.250 nan 0.000 0.481 26 T N -1.188 113.366 114.554 0.000 0.000 2.964 26 T HA 0.068 4.418 4.350 0.000 0.000 0.250 26 T C 0.399 175.079 174.700 -0.034 0.000 0.982 26 T CA 0.219 62.311 62.100 -0.013 0.000 0.959 26 T CB 0.132 68.996 68.868 -0.008 0.000 1.141 26 T HN 0.684 nan 8.240 nan 0.000 0.494 27 T N -0.310 114.216 114.554 -0.045 0.000 2.896 27 T HA 0.862 5.212 4.350 0.000 0.000 0.297 27 T C -1.097 173.553 174.700 -0.085 0.000 1.108 27 T CA -0.436 61.629 62.100 -0.057 0.000 1.004 27 T CB 2.176 71.019 68.868 -0.042 0.000 1.159 27 T HN 0.790 nan 8.240 nan 0.000 0.499 28 A N 0.869 123.637 122.820 -0.086 0.000 2.586 28 A HA 0.788 5.109 4.320 0.000 0.000 0.291 28 A C -0.351 177.187 177.584 -0.076 0.000 1.062 28 A CA -0.480 51.493 52.037 -0.106 0.000 0.666 28 A CB 1.057 19.957 19.000 -0.165 0.000 1.281 28 A HN 1.486 nan 8.150 nan 0.000 0.421 29 T N 0.766 115.275 114.554 -0.076 0.000 2.771 29 T HA 0.527 4.877 4.350 0.000 0.000 0.281 29 T C 0.060 174.749 174.700 -0.019 0.000 0.982 29 T CA 0.037 62.110 62.100 -0.045 0.000 0.978 29 T CB 0.336 69.179 68.868 -0.043 0.000 0.930 29 T HN 0.979 nan 8.240 nan 0.000 0.447 30 D N 3.493 123.902 120.400 0.015 0.000 2.312 30 D HA -0.050 4.590 4.640 0.000 0.000 0.244 30 D C 1.305 177.682 176.300 0.128 0.000 1.328 30 D CA -0.629 53.413 54.000 0.071 0.000 0.965 30 D CB 0.322 41.154 40.800 0.054 0.000 1.140 30 D HN 0.591 nan 8.370 nan 0.000 0.523 31 I N -1.188 119.474 120.570 0.154 0.000 3.176 31 I HA -0.102 4.068 4.170 0.000 0.000 0.275 31 I C 1.372 177.506 176.117 0.028 0.000 1.298 31 I CA 0.614 61.964 61.300 0.083 0.000 1.445 31 I CB -0.097 37.803 38.000 -0.167 0.000 1.075 31 I HN 0.232 nan 8.210 nan 0.000 0.482 32 K N 0.368 120.794 120.400 0.042 0.000 2.399 32 K HA 0.250 4.570 4.320 0.000 0.000 0.204 32 K C 1.132 177.753 176.600 0.034 0.000 1.023 32 K CA 0.526 56.830 56.287 0.028 0.000 1.127 32 K CB 0.540 33.053 32.500 0.022 0.000 0.856 32 K HN 0.432 nan 8.250 nan 0.000 0.514 33 G N 2.220 111.047 108.800 0.046 0.000 2.220 33 G HA2 -0.351 3.609 3.960 0.000 0.000 0.269 33 G HA3 -0.351 3.609 3.960 0.000 0.000 0.269 33 G C 0.132 175.042 174.900 0.018 0.000 0.977 33 G CA 0.389 45.509 45.100 0.034 0.000 0.634 33 G HN 0.331 nan 8.290 nan 0.000 0.539 34 K N 1.127 121.536 120.400 0.016 0.000 2.349 34 K HA 0.386 4.706 4.320 0.000 0.000 0.288 34 K C 0.597 177.196 176.600 -0.002 0.000 1.058 34 K CA -0.349 55.942 56.287 0.007 0.000 0.953 34 K CB 0.484 32.988 32.500 0.008 0.000 0.997 34 K HN 0.246 nan 8.250 nan 0.000 0.477 35 E N 2.513 122.708 120.200 -0.009 0.000 2.422 35 E HA 0.154 4.504 4.350 0.000 0.000 0.260 35 E C -1.161 175.426 176.600 -0.021 0.000 1.108 35 E CA -0.152 56.237 56.400 -0.019 0.000 0.943 35 E CB 0.903 30.592 29.700 -0.019 0.000 0.961 35 E HN 0.334 nan 8.360 nan 0.000 0.443 36 V N 3.127 123.022 119.914 -0.032 0.000 3.278 36 V HA 0.327 4.447 4.120 0.000 0.000 0.288 36 V C -1.445 174.621 176.094 -0.046 0.000 1.514 36 V CA -0.803 61.476 62.300 -0.035 0.000 1.051 36 V CB 1.805 33.607 31.823 -0.034 0.000 1.163 36 V HN 0.893 nan 8.190 nan 0.000 0.458 37 M N 4.227 123.799 119.600 -0.047 0.000 2.249 37 M HA 0.747 5.227 4.480 0.000 0.000 0.351 37 M C -1.503 174.758 176.300 -0.065 0.000 1.180 37 M CA 0.256 55.526 55.300 -0.050 0.000 1.127 37 M CB 1.438 34.013 32.600 -0.042 0.000 1.546 37 M HN 0.427 nan 8.290 nan 0.000 0.461 38 V N 6.080 125.957 119.914 -0.061 0.000 2.459 38 V HA 0.431 4.552 4.120 0.000 0.000 0.295 38 V C 0.026 176.094 176.094 -0.042 0.000 1.029 38 V CA -0.980 61.283 62.300 -0.062 0.000 0.874 38 V CB 1.374 33.161 31.823 -0.060 0.000 0.985 38 V HN 0.765 nan 8.190 nan 0.000 0.438 39 L N 3.016 124.200 121.223 -0.065 0.000 2.479 39 L HA 0.569 4.909 4.340 0.000 0.000 0.249 39 L C 1.258 178.112 176.870 -0.027 0.000 1.178 39 L CA 0.726 55.531 54.840 -0.058 0.000 0.811 39 L CB 0.751 42.752 42.059 -0.097 0.000 1.187 39 L HN 0.762 nan 8.230 nan 0.000 0.480 40 G N 0.120 108.902 108.800 -0.030 0.000 3.372 40 G HA2 0.133 4.093 3.960 0.000 0.000 0.178 40 G HA3 0.133 4.093 3.960 0.000 0.000 0.178 40 G C -0.356 174.526 174.900 -0.030 0.000 1.817 40 G CA -0.212 44.870 45.100 -0.030 0.000 0.996 40 G HN 0.555 nan 8.290 nan 0.000 0.559 41 E N -0.305 119.882 120.200 -0.022 0.000 2.467 41 E HA 0.325 4.675 4.350 0.000 0.000 0.264 41 E C 0.386 176.991 176.600 0.008 0.000 1.020 41 E CA 0.211 56.615 56.400 0.007 0.000 0.945 41 E CB 1.053 30.760 29.700 0.011 0.000 0.942 41 E HN 0.517 nan 8.360 nan 0.000 0.449 42 V N -0.444 119.498 119.914 0.047 0.000 3.074 42 V HA 0.603 4.723 4.120 0.000 0.000 0.314 42 V C -0.541 175.561 176.094 0.013 0.000 1.117 42 V CA -1.174 61.161 62.300 0.058 0.000 1.014 42 V CB 2.352 34.282 31.823 0.178 0.000 1.057 42 V HN 0.545 nan 8.190 nan 0.000 0.438 43 N N 1.798 120.514 118.700 0.025 0.000 2.518 43 N HA 0.514 5.254 4.740 0.000 0.000 0.254 43 N C -1.289 174.189 175.510 -0.054 0.000 0.979 43 N CA -0.428 52.588 53.050 -0.057 0.000 0.930 43 N CB 1.076 39.546 38.487 -0.028 0.000 1.152 43 N HN 0.840 nan 8.380 nan 0.000 0.505 44 I N 3.073 123.516 120.570 -0.212 0.000 2.555 44 I HA 0.237 4.407 4.170 0.000 0.000 0.275 44 I C -0.157 175.838 176.117 -0.203 0.000 1.082 44 I CA -0.410 60.775 61.300 -0.193 0.000 1.167 44 I CB 0.020 37.886 38.000 -0.225 0.000 1.312 44 I HN 0.564 nan 8.210 nan 0.000 0.493 45 N N 5.502 124.129 118.700 -0.121 0.000 2.846 45 N HA -0.180 4.560 4.740 0.000 0.000 0.249 45 N C -0.061 175.395 175.510 -0.090 0.000 1.090 45 N CA 0.159 53.156 53.050 -0.088 0.000 0.674 45 N CB -0.697 37.746 38.487 -0.074 0.000 0.938 45 N HN 0.763 nan 8.380 nan 0.000 0.559 46 N N -3.242 115.407 118.700 -0.085 0.000 2.936 46 N HA -0.192 4.548 4.740 0.000 0.000 0.236 46 N C -0.230 175.226 175.510 -0.090 0.000 0.930 46 N CA 1.834 54.843 53.050 -0.069 0.000 0.966 46 N CB -1.435 37.026 38.487 -0.043 0.000 1.090 46 N HN 0.761 nan 8.380 nan 0.000 0.592 47 S N -0.627 114.974 115.700 -0.166 0.000 2.578 47 S HA 0.781 5.251 4.470 0.000 0.000 0.301 47 S C 0.203 174.598 174.600 -0.342 0.000 1.091 47 S CA -0.388 57.694 58.200 -0.198 0.000 1.032 47 S CB 3.063 66.154 63.200 -0.182 0.000 1.064 47 S HN 0.541 nan 8.310 nan 0.000 0.508 48 V N 0.081 119.888 119.914 -0.180 0.000 2.435 48 V HA 0.735 4.855 4.120 0.000 0.000 0.290 48 V C -0.954 175.227 176.094 0.146 0.000 1.030 48 V CA -0.883 61.354 62.300 -0.106 0.000 0.881 48 V CB 0.270 32.091 31.823 -0.003 0.000 0.983 48 V HN 0.894 nan 8.190 nan 0.000 0.445 49 F N 2.053 122.029 119.950 0.042 0.000 2.546 49 F HA 0.598 5.125 4.527 0.000 0.000 0.320 49 F C 0.251 176.058 175.800 0.011 0.000 1.076 49 F CA -1.240 56.784 58.000 0.039 0.000 0.928 49 F CB 2.635 41.674 39.000 0.065 0.000 1.189 49 F HN 0.539 nan 8.300 nan 0.000 0.465 50 K N 1.675 122.180 120.400 0.174 0.000 2.144 50 K HA 0.205 4.525 4.320 0.000 0.000 0.270 50 K C -0.688 175.867 176.600 -0.076 0.000 1.005 50 K CA -0.479 55.787 56.287 -0.034 0.000 0.932 50 K CB 0.897 33.281 32.500 -0.192 0.000 1.021 50 K HN 0.585 nan 8.250 nan 0.000 0.462 51 Q N 3.109 122.807 119.800 -0.169 0.000 2.322 51 Q HA 0.166 4.506 4.340 0.000 0.000 0.256 51 Q C -1.292 174.444 176.000 -0.441 0.000 0.960 51 Q CA -0.257 55.419 55.803 -0.211 0.000 0.934 51 Q CB 0.866 29.577 28.738 -0.045 0.000 1.200 51 Q HN 0.462 nan 8.270 nan 0.000 0.435 52 Y N 1.715 121.742 120.300 -0.456 0.000 2.446 52 Y HA 0.484 5.034 4.550 0.000 0.000 0.345 52 Y C -0.804 174.790 175.900 -0.510 0.000 0.984 52 Y CA -0.910 57.040 58.100 -0.251 0.000 1.058 52 Y CB 1.409 39.861 38.460 -0.012 0.000 1.220 52 Y HN 0.437 nan 8.280 nan 0.000 0.455 53 F N 3.139 123.465 119.950 0.626 0.000 2.557 53 F HA 0.313 4.840 4.527 0.000 0.000 0.316 53 F C -0.949 174.888 175.800 0.062 0.000 1.141 53 F CA -1.078 57.123 58.000 0.336 0.000 0.922 53 F CB 1.108 40.215 39.000 0.179 0.000 1.194 53 F HN 0.252 nan 8.300 nan 0.000 0.443 54 F N 3.772 123.432 119.950 -0.484 0.000 2.404 54 F HA 0.331 4.858 4.527 0.000 0.000 0.359 54 F C 0.213 175.783 175.800 -0.384 0.000 1.134 54 F CA -0.594 56.791 58.000 -1.025 0.000 1.160 54 F CB 0.179 38.325 39.000 -1.425 0.000 1.186 54 F HN 0.513 nan 8.300 nan 0.000 0.526 55 E N 3.629 123.490 120.200 -0.566 0.000 2.175 55 E HA 0.412 4.762 4.350 0.000 0.000 0.278 55 E C -1.080 175.205 176.600 -0.526 0.000 0.969 55 E CA -0.499 55.660 56.400 -0.400 0.000 0.796 55 E CB 1.149 30.742 29.700 -0.178 0.000 1.104 55 E HN 0.545 nan 8.360 nan 0.000 0.395 56 T N 4.401 118.720 114.554 -0.391 0.000 2.841 56 T HA 0.427 4.777 4.350 0.000 0.000 0.285 56 T C -0.712 173.877 174.700 -0.185 0.000 0.991 56 T CA -0.798 61.107 62.100 -0.324 0.000 0.966 56 T CB 1.202 69.882 68.868 -0.314 0.000 0.962 56 T HN 0.334 nan 8.240 nan 0.000 0.438 57 K N 0.881 121.196 120.400 -0.142 0.000 2.378 57 K HA 0.752 5.072 4.320 0.000 0.000 0.244 57 K C -0.436 176.122 176.600 -0.069 0.000 1.039 57 K CA -0.855 55.377 56.287 -0.091 0.000 0.863 57 K CB 1.534 33.991 32.500 -0.072 0.000 1.326 57 K HN 0.524 nan 8.250 nan 0.000 0.460 58 c N 0.388 118.960 118.600 -0.047 0.000 2.551 58 c HA 0.443 5.013 4.570 0.000 0.000 0.377 58 c C 0.444 174.521 174.090 -0.022 0.000 1.622 58 c CA -0.608 55.702 56.329 -0.033 0.000 1.980 58 c CB -0.160 42.338 42.510 -0.021 0.000 1.946 58 c HN 0.734 nan 8.230 nan 0.000 0.525 59 R N 0.698 121.192 120.500 -0.011 0.000 2.593 59 R HA 0.374 4.714 4.340 0.000 0.000 0.258 59 R C -1.662 174.640 176.300 0.004 0.000 1.410 59 R CA 0.074 56.171 56.100 -0.005 0.000 1.537 59 R CB 0.510 30.806 30.300 -0.006 0.000 1.362 59 R HN 0.830 nan 8.270 nan 0.000 0.734 68 c N 1.049 119.658 118.600 0.014 0.000 2.520 68 c HA 0.795 5.366 4.570 0.000 0.000 0.376 68 c C 0.627 174.716 174.090 -0.003 0.000 1.268 68 c CA -0.379 55.944 56.329 -0.009 0.000 2.414 68 c CB 0.745 43.237 42.510 -0.031 0.000 2.521 68 c HN 0.664 nan 8.230 nan 0.000 0.618 69 R N 0.376 120.871 120.500 -0.009 0.000 2.387 69 R HA 0.515 4.855 4.340 0.000 0.000 0.314 69 R C 0.761 177.059 176.300 -0.003 0.000 0.958 69 R CA 0.661 56.756 56.100 -0.008 0.000 0.846 69 R CB 0.689 30.981 30.300 -0.013 0.000 1.147 69 R HN 1.200 nan 8.270 nan 0.000 0.447 70 G N 4.116 112.916 108.800 -0.000 0.000 2.176 70 G HA2 -0.234 3.726 3.960 0.000 0.000 0.232 70 G HA3 -0.234 3.726 3.960 0.000 0.000 0.232 70 G C 0.067 174.972 174.900 0.009 0.000 0.986 70 G CA 0.069 45.173 45.100 0.007 0.000 0.643 70 G HN 0.580 nan 8.290 nan 0.000 0.522 71 I N 1.639 122.214 120.570 0.007 0.000 2.529 71 I HA 0.427 4.597 4.170 0.000 0.000 0.284 71 I C -0.282 175.875 176.117 0.067 0.000 1.082 71 I CA -0.019 61.291 61.300 0.016 0.000 1.406 71 I CB 1.022 39.023 38.000 0.002 0.000 1.405 71 I HN 0.090 nan 8.210 nan 0.000 0.548 72 D N 5.246 125.719 120.400 0.122 0.000 2.398 72 D HA 0.061 4.701 4.640 0.000 0.000 0.250 72 D C 1.003 177.419 176.300 0.194 0.000 1.287 72 D CA 0.312 54.404 54.000 0.154 0.000 0.992 72 D CB 0.598 41.534 40.800 0.227 0.000 1.071 72 D HN 0.510 nan 8.370 nan 0.000 0.514 73 S N 3.394 119.156 115.700 0.103 0.000 2.399 73 S HA -0.188 4.282 4.470 0.000 0.000 0.231 73 S C 1.654 176.291 174.600 0.062 0.000 1.022 73 S CA 0.654 58.911 58.200 0.096 0.000 0.983 73 S CB -0.101 63.131 63.200 0.053 0.000 0.803 73 S HN 0.601 nan 8.310 nan 0.000 0.480 74 K N 0.091 120.478 120.400 -0.022 0.000 2.585 74 K HA -0.099 4.221 4.320 0.000 0.000 0.194 74 K C 1.042 177.573 176.600 -0.115 0.000 1.037 74 K CA 1.115 57.330 56.287 -0.120 0.000 0.964 74 K CB -0.021 32.329 32.500 -0.251 0.000 0.787 74 K HN 0.585 nan 8.250 nan 0.000 0.488 75 H N -3.216 115.851 119.070 -0.004 0.000 2.998 75 H HA 0.105 4.662 4.556 0.001 0.000 0.223 75 H C -0.630 174.512 175.328 -0.309 0.000 0.906 75 H CA -0.589 55.335 56.048 -0.207 0.000 1.014 75 H CB 0.524 30.108 29.762 -0.297 0.000 1.389 75 H HN 0.022 nan 8.280 nan 0.000 0.467 76 W N 1.426 122.811 121.300 0.141 0.000 2.781 76 W HA 0.437 5.097 4.660 0.000 0.000 0.345 76 W C -0.526 176.034 176.519 0.068 0.000 1.085 76 W CA -0.789 56.607 57.345 0.086 0.000 1.198 76 W CB 0.632 30.134 29.460 0.069 0.000 1.423 76 W HN -0.107 nan 8.180 nan 0.000 0.532 77 N N 1.111 120.007 118.700 0.328 0.000 2.492 77 N HA 0.613 5.353 4.740 0.000 0.000 0.289 77 N C -0.806 174.847 175.510 0.238 0.000 1.133 77 N CA -0.160 53.024 53.050 0.224 0.000 0.961 77 N CB 1.872 40.464 38.487 0.175 0.000 1.186 77 N HN 0.482 nan 8.380 nan 0.000 0.493 78 S N 0.207 116.033 115.700 0.210 0.000 2.537 78 S HA 0.675 5.145 4.470 0.000 0.000 0.271 78 S C -1.553 173.197 174.600 0.250 0.000 1.148 78 S CA -0.893 57.416 58.200 0.181 0.000 0.868 78 S CB 1.199 64.437 63.200 0.062 0.000 1.115 78 S HN 0.539 nan 8.310 nan 0.000 0.461 79 Y N -1.841 118.463 120.300 0.007 0.000 2.625 79 Y HA 0.829 5.379 4.550 0.000 0.000 0.338 79 Y C -0.997 174.895 175.900 -0.012 0.000 1.123 79 Y CA -1.734 56.366 58.100 -0.000 0.000 1.046 79 Y CB 0.267 38.728 38.460 0.003 0.000 1.299 79 Y HN 0.838 nan 8.280 nan 0.000 0.464 80 c N 1.949 120.545 118.600 -0.006 0.000 2.388 80 c HA 0.795 5.365 4.570 0.000 0.000 0.362 80 c C -0.153 173.892 174.090 -0.075 0.000 1.266 80 c CA -0.046 56.223 56.329 -0.099 0.000 2.028 80 c CB 0.329 42.820 42.510 -0.033 0.000 2.440 80 c HN 0.806 nan 8.230 nan 0.000 0.547 81 T N 1.241 115.700 114.554 -0.158 0.000 2.876 81 T HA 0.496 4.846 4.350 0.000 0.000 0.289 81 T C -0.171 174.479 174.700 -0.084 0.000 1.014 81 T CA -0.360 61.684 62.100 -0.092 0.000 0.986 81 T CB 1.649 70.420 68.868 -0.161 0.000 1.021 81 T HN 0.744 nan 8.240 nan 0.000 0.458 82 T N 1.263 115.788 114.554 -0.048 0.000 2.733 82 T HA 0.538 4.888 4.350 0.000 0.000 0.294 82 T C 0.575 175.225 174.700 -0.084 0.000 0.956 82 T CA -0.585 61.477 62.100 -0.063 0.000 0.987 82 T CB 0.088 68.930 68.868 -0.044 0.000 0.920 82 T HN 0.740 nan 8.240 nan 0.000 0.470 83 T N 2.195 116.668 114.554 -0.136 0.000 2.810 83 T HA 0.643 4.993 4.350 0.000 0.000 0.277 83 T C -0.240 174.337 174.700 -0.206 0.000 0.973 83 T CA -0.581 61.371 62.100 -0.246 0.000 0.949 83 T CB 0.533 69.259 68.868 -0.237 0.000 1.075 83 T HN 1.010 nan 8.240 nan 0.000 0.537 84 H N -2.829 116.133 119.070 -0.180 0.000 3.016 84 H HA 0.735 5.291 4.556 0.000 0.000 0.362 84 H C -0.235 174.873 175.328 -0.367 0.000 1.233 84 H CA -0.864 55.027 56.048 -0.262 0.000 1.124 84 H CB 1.186 30.762 29.762 -0.310 0.000 1.850 84 H HN 0.772 nan 8.280 nan 0.000 0.549 85 T N -0.224 114.239 114.554 -0.153 0.000 2.855 85 T HA 0.637 4.987 4.350 0.000 0.000 0.275 85 T C -1.305 173.126 174.700 -0.448 0.000 1.022 85 T CA -0.630 61.359 62.100 -0.185 0.000 0.977 85 T CB 0.373 69.240 68.868 -0.003 0.000 1.559 85 T HN 0.354 nan 8.240 nan 0.000 0.600 86 F N 0.602 120.621 119.950 0.115 0.000 2.617 86 F HA 0.586 5.113 4.527 0.000 0.000 0.325 86 F C -0.502 175.476 175.800 0.295 0.000 1.179 86 F CA -0.797 57.286 58.000 0.138 0.000 0.965 86 F CB 1.929 40.915 39.000 -0.023 0.000 1.232 86 F HN 0.216 nan 8.300 nan 0.000 0.461 87 V N 2.990 123.241 119.914 0.562 0.000 2.667 87 V HA 0.412 4.532 4.120 0.000 0.000 0.308 87 V C -0.149 176.315 176.094 0.617 0.000 1.048 87 V CA -1.260 61.394 62.300 0.591 0.000 0.928 87 V CB 2.188 34.330 31.823 0.531 0.000 1.004 87 V HN 0.541 nan 8.190 nan 0.000 0.444 88 K N 2.441 123.094 120.400 0.421 0.000 2.312 88 K HA 0.700 5.020 4.320 0.000 0.000 0.287 88 K C -0.364 176.492 176.600 0.427 0.000 1.062 88 K CA -0.010 56.278 56.287 0.002 0.000 0.934 88 K CB 1.036 33.347 32.500 -0.315 0.000 1.027 88 K HN 0.915 nan 8.250 nan 0.000 0.478 89 A N 3.627 126.619 122.820 0.287 0.000 2.566 89 A HA 0.466 4.786 4.320 0.000 0.000 0.292 89 A C -1.761 175.504 177.584 -0.531 0.000 1.112 89 A CA -0.845 51.225 52.037 0.056 0.000 0.707 89 A CB 1.114 20.268 19.000 0.257 0.000 1.302 89 A HN 0.645 nan 8.150 nan 0.000 0.409 90 L N 1.973 122.621 121.223 -0.960 0.000 2.283 90 L HA 0.571 4.912 4.340 0.000 0.000 0.287 90 L C 0.258 176.876 176.870 -0.421 0.000 1.073 90 L CA 0.631 54.889 54.840 -0.969 0.000 0.822 90 L CB 0.629 42.082 42.059 -1.011 0.000 1.186 90 L HN 0.791 nan 8.230 nan 0.000 0.436 91 T N 2.654 117.023 114.554 -0.308 0.000 2.824 91 T HA 0.424 4.774 4.350 0.000 0.000 0.282 91 T C -0.181 174.440 174.700 -0.132 0.000 0.993 91 T CA -0.762 61.236 62.100 -0.171 0.000 0.967 91 T CB 1.314 70.111 68.868 -0.119 0.000 0.960 91 T HN 0.596 nan 8.240 nan 0.000 0.441 92 M N 2.844 122.384 119.600 -0.100 0.000 2.120 92 M HA 0.239 4.719 4.480 0.000 0.000 0.354 92 M C 0.215 176.483 176.300 -0.054 0.000 1.287 92 M CA -0.110 55.146 55.300 -0.073 0.000 1.103 92 M CB 0.939 33.503 32.600 -0.061 0.000 1.623 92 M HN 0.970 nan 8.290 nan 0.000 0.471 93 D N 2.338 122.712 120.400 -0.043 0.000 2.201 93 D HA 0.209 4.849 4.640 0.000 0.000 0.209 93 D C 1.164 177.449 176.300 -0.024 0.000 0.961 93 D CA 1.664 55.646 54.000 -0.030 0.000 0.861 93 D CB 0.566 41.353 40.800 -0.022 0.000 0.997 93 D HN 0.877 nan 8.370 nan 0.000 0.486 94 G N -0.233 108.553 108.800 -0.023 0.000 4.366 94 G HA2 -0.148 3.812 3.960 0.000 0.000 0.194 94 G HA3 -0.148 3.812 3.960 0.000 0.000 0.194 94 G C 0.886 175.776 174.900 -0.017 0.000 1.275 94 G CA 0.244 45.333 45.100 -0.018 0.000 0.847 94 G HN 0.372 nan 8.290 nan 0.000 0.299 95 K N 0.630 121.022 120.400 -0.014 0.000 2.005 95 K HA 0.390 4.710 4.320 0.000 0.000 0.209 95 K C 0.804 177.395 176.600 -0.015 0.000 1.033 95 K CA 0.431 56.711 56.287 -0.011 0.000 1.012 95 K CB -0.418 32.078 32.500 -0.007 0.000 1.106 95 K HN 0.395 nan 8.250 nan 0.000 0.452 96 Q N 0.095 119.887 119.800 -0.014 0.000 2.195 96 Q HA 0.506 4.846 4.340 0.000 0.000 0.250 96 Q C -0.907 175.075 176.000 -0.030 0.000 0.988 96 Q CA -1.058 54.734 55.803 -0.017 0.000 0.911 96 Q CB 1.783 30.517 28.738 -0.007 0.000 1.258 96 Q HN 0.559 nan 8.270 nan 0.000 0.475 97 A N 0.428 123.223 122.820 -0.041 0.000 2.401 97 A HA 0.648 4.969 4.320 0.000 0.000 0.259 97 A C -0.723 176.821 177.584 -0.068 0.000 1.103 97 A CA 0.105 52.096 52.037 -0.078 0.000 0.789 97 A CB 0.275 19.216 19.000 -0.099 0.000 1.035 97 A HN 0.661 nan 8.150 nan 0.000 0.491 98 A N 1.312 124.070 122.820 -0.104 0.000 2.556 98 A HA 0.650 4.970 4.320 0.000 0.000 0.294 98 A C -1.599 175.913 177.584 -0.119 0.000 1.091 98 A CA -0.551 51.460 52.037 -0.043 0.000 0.704 98 A CB 0.728 19.731 19.000 0.004 0.000 1.300 98 A HN 0.861 nan 8.150 nan 0.000 0.406 99 W N 1.914 123.187 121.300 -0.045 0.000 2.332 99 W HA 0.603 5.263 4.660 0.000 0.000 0.306 99 W C 0.971 177.418 176.519 -0.121 0.000 1.149 99 W CA 0.272 57.570 57.345 -0.080 0.000 1.271 99 W CB 0.969 30.372 29.460 -0.095 0.000 1.243 99 W HN 0.797 nan 8.180 nan 0.000 0.459 100 R N 1.848 122.371 120.500 0.038 0.000 2.836 100 R HA 0.626 4.966 4.340 0.000 0.000 0.269 100 R C -1.422 174.858 176.300 -0.032 0.000 1.010 100 R CA -1.090 55.006 56.100 -0.006 0.000 0.930 100 R CB 1.068 31.390 30.300 0.036 0.000 1.218 100 R HN 0.152 nan 8.270 nan 0.000 0.473 101 F N 2.625 122.655 119.950 0.133 0.000 2.445 101 F HA 0.320 4.848 4.527 0.001 0.000 0.359 101 F C 0.883 176.787 175.800 0.173 0.000 1.101 101 F CA -0.518 57.584 58.000 0.170 0.000 1.177 101 F CB 0.783 39.852 39.000 0.115 0.000 1.110 101 F HN 0.375 nan 8.300 nan 0.000 0.522 102 I N 0.847 121.616 120.570 0.332 0.000 2.924 102 I HA 0.582 4.753 4.170 0.000 0.000 0.316 102 I C -0.097 176.129 176.117 0.182 0.000 1.014 102 I CA -1.222 60.182 61.300 0.173 0.000 1.106 102 I CB 1.427 39.408 38.000 -0.032 0.000 1.311 102 I HN 0.456 nan 8.210 nan 0.000 0.502 103 R N 3.271 123.755 120.500 -0.026 0.000 2.297 103 R HA 0.557 4.897 4.340 0.000 0.000 0.308 103 R C -1.394 174.747 176.300 -0.266 0.000 1.029 103 R CA -0.531 55.384 56.100 -0.309 0.000 0.929 103 R CB 0.894 30.910 30.300 -0.473 0.000 1.046 103 R HN 0.629 nan 8.270 nan 0.000 0.461 104 I N 4.124 124.549 120.570 -0.242 0.000 2.468 104 I HA 0.150 4.320 4.170 0.000 0.000 0.285 104 I C -0.757 175.303 176.117 -0.096 0.000 1.039 104 I CA -0.936 60.277 61.300 -0.144 0.000 1.074 104 I CB 1.756 39.721 38.000 -0.057 0.000 1.228 104 I HN 0.625 nan 8.210 nan 0.000 0.436 105 D N 4.112 124.457 120.400 -0.092 0.000 2.520 105 D HA 0.018 4.658 4.640 0.000 0.000 0.243 105 D C 0.969 177.197 176.300 -0.120 0.000 1.160 105 D CA 0.729 54.683 54.000 -0.076 0.000 0.877 105 D CB 1.281 42.029 40.800 -0.087 0.000 1.150 105 D HN 0.508 nan 8.370 nan 0.000 0.494 106 T N -0.112 114.380 114.554 -0.104 0.000 2.969 106 T HA 0.463 4.814 4.350 0.000 0.000 0.258 106 T C -0.116 174.515 174.700 -0.115 0.000 0.962 106 T CA 0.467 62.498 62.100 -0.116 0.000 0.903 106 T CB 0.428 69.255 68.868 -0.068 0.000 1.177 106 T HN 0.589 nan 8.240 nan 0.000 0.511 107 A N -0.454 122.301 122.820 -0.109 0.000 2.515 107 A HA 0.601 4.921 4.320 0.000 0.000 0.292 107 A C -1.699 175.829 177.584 -0.094 0.000 1.065 107 A CA -0.619 51.360 52.037 -0.097 0.000 0.641 107 A CB 0.615 19.567 19.000 -0.080 0.000 1.306 107 A HN 0.204 nan 8.150 nan 0.000 0.441 108 c N 1.651 120.201 118.600 -0.083 0.000 2.346 108 c HA 0.759 5.329 4.570 0.000 0.000 0.326 108 c C -0.469 173.567 174.090 -0.089 0.000 1.224 108 c CA 0.091 56.371 56.329 -0.082 0.000 1.408 108 c CB -0.452 42.019 42.510 -0.065 0.000 2.089 108 c HN 1.561 nan 8.230 nan 0.000 0.456 109 V N 3.698 123.544 119.914 -0.114 0.000 2.815 109 V HA 0.685 4.805 4.120 0.000 0.000 0.314 109 V C 0.223 176.215 176.094 -0.169 0.000 1.064 109 V CA -0.747 61.477 62.300 -0.127 0.000 0.952 109 V CB 0.983 32.727 31.823 -0.132 0.000 1.020 109 V HN 0.936 nan 8.190 nan 0.000 0.439 110 c N 3.661 122.162 118.600 -0.166 0.000 2.514 110 c HA 0.707 5.278 4.570 0.000 0.000 0.392 110 c C 0.219 174.153 174.090 -0.261 0.000 1.294 110 c CA 0.077 56.283 56.329 -0.205 0.000 1.957 110 c CB -0.277 42.143 42.510 -0.150 0.000 2.541 110 c HN 0.837 nan 8.230 nan 0.000 0.569 111 V N 7.726 127.406 119.914 -0.389 0.000 2.398 111 V HA 0.427 4.547 4.120 0.000 0.000 0.286 111 V C -0.119 175.842 176.094 -0.222 0.000 1.026 111 V CA -0.545 61.539 62.300 -0.360 0.000 0.868 111 V CB 1.314 32.800 31.823 -0.563 0.000 0.982 111 V HN 0.678 nan 8.190 nan 0.000 0.443 112 L N 3.648 124.784 121.223 -0.144 0.000 2.343 112 L HA 0.700 5.040 4.340 0.000 0.000 0.275 112 L C 0.244 177.189 176.870 0.124 0.000 1.056 112 L CA 0.486 55.284 54.840 -0.071 0.000 0.804 112 L CB 1.699 43.559 42.059 -0.332 0.000 1.203 112 L HN 0.734 nan 8.230 nan 0.000 0.440 113 S N 2.406 118.290 115.700 0.307 0.000 2.649 113 S HA 0.467 4.938 4.470 0.000 0.000 0.274 113 S C -0.804 174.039 174.600 0.405 0.000 1.176 113 S CA -0.866 57.533 58.200 0.331 0.000 0.988 113 S CB 0.653 63.995 63.200 0.237 0.000 1.071 113 S HN 0.550 nan 8.310 nan 0.000 0.478 114 R N 3.165 123.855 120.500 0.317 0.000 2.473 114 R HA 0.084 4.425 4.340 0.000 0.000 0.315 114 R C 0.182 176.477 176.300 -0.008 0.000 0.972 114 R CA 0.265 56.355 56.100 -0.015 0.000 1.047 114 R CB 0.185 30.400 30.300 -0.142 0.000 0.932 114 R HN 0.450 nan 8.270 nan 0.000 0.411 115 K N 2.483 122.859 120.400 -0.041 0.000 2.118 115 K HA 0.473 4.793 4.320 0.000 0.000 0.254 115 K C -0.168 176.403 176.600 -0.048 0.000 0.961 115 K CA 0.098 56.384 56.287 -0.001 0.000 0.876 115 K CB 1.302 33.833 32.500 0.052 0.000 1.077 115 K HN 0.651 nan 8.250 nan 0.000 0.440 116 A N 0.000 122.806 122.820 -0.024 0.000 2.254 116 A HA 0.000 4.320 4.320 0.000 0.000 0.244 116 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 116 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 116 A HN 0.000 nan 8.150 nan 0.000 0.486