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 2dyr_1_E DATA FIRST_RESID 5 DATA SEQUENCE HETDEEFDAR WVTYFNKPDI DAWELRKGMN TLVGYDLVPE PKIIDAALRA DATA SEQUENCE CRRLNDFASA VRILEVVKDK AGPHKEIYPY VIQELRPTLN ELGISTPEEL DATA SEQUENCE GLDKV 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.341 175.328 0.022 0.000 0.993 5 H CA 0.000 56.058 56.048 0.017 0.000 1.023 5 H CB 0.000 29.764 29.762 0.003 0.000 1.292 6 E N 0.380 120.688 120.200 0.181 0.000 2.429 6 E HA 0.327 4.677 4.350 -0.000 0.000 0.280 6 E C -1.019 175.613 176.600 0.053 0.000 1.068 6 E CA -0.505 55.951 56.400 0.094 0.000 0.837 6 E CB 2.225 31.982 29.700 0.095 0.000 1.357 6 E HN 0.426 nan 8.360 nan 0.000 0.455 7 T N -1.197 113.386 114.554 0.049 0.000 2.766 7 T HA 0.090 4.440 4.350 -0.000 0.000 0.295 7 T C 0.467 175.193 174.700 0.043 0.000 1.024 7 T CA 0.166 62.285 62.100 0.032 0.000 1.018 7 T CB 0.544 69.432 68.868 0.033 0.000 1.002 7 T HN 0.417 nan 8.240 nan 0.000 0.532 8 D N 0.682 121.094 120.400 0.019 0.000 2.123 8 D HA -0.067 4.573 4.640 -0.000 0.000 0.196 8 D C 2.047 178.424 176.300 0.127 0.000 0.992 8 D CA 1.414 55.434 54.000 0.032 0.000 0.833 8 D CB -0.250 40.549 40.800 -0.002 0.000 0.954 8 D HN 0.728 nan 8.370 nan 0.000 0.455 9 E N 0.647 120.902 120.200 0.093 0.000 2.150 9 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 9 E C 1.924 178.590 176.600 0.110 0.000 0.985 9 E CA 0.686 57.146 56.400 0.099 0.000 0.814 9 E CB -0.115 29.624 29.700 0.064 0.000 0.752 9 E HN 0.444 nan 8.360 nan 0.000 0.466 10 E N -0.532 119.732 120.200 0.106 0.000 2.152 10 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 10 E C 1.659 178.327 176.600 0.113 0.000 0.983 10 E CA 0.518 56.970 56.400 0.087 0.000 0.818 10 E CB -0.139 29.603 29.700 0.070 0.000 0.758 10 E HN 0.261 nan 8.360 nan 0.000 0.467 11 F N 2.444 122.403 119.950 0.016 0.000 2.060 11 F HA -0.181 4.346 4.527 0.000 0.000 0.295 11 F C 1.700 177.600 175.800 0.166 0.000 1.120 11 F CA 1.568 59.596 58.000 0.047 0.000 1.205 11 F CB -0.017 38.977 39.000 -0.011 0.000 0.986 11 F HN -0.147 nan 8.300 nan 0.000 0.470 12 D N 0.854 121.443 120.400 0.316 0.000 2.104 12 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 12 D C 2.370 178.747 176.300 0.130 0.000 0.994 12 D CA 1.657 55.795 54.000 0.230 0.000 0.830 12 D CB -0.853 40.090 40.800 0.239 0.000 0.959 12 D HN 0.411 nan 8.370 nan 0.000 0.452 13 A N 0.947 123.820 122.820 0.088 0.000 1.933 13 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 13 A C 2.176 179.756 177.584 -0.006 0.000 1.175 13 A CA 1.406 53.474 52.037 0.051 0.000 0.628 13 A CB -0.467 18.557 19.000 0.040 0.000 0.814 13 A HN 0.069 nan 8.150 nan 0.000 0.444 14 R N -1.478 118.970 120.500 -0.088 0.000 2.096 14 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 14 R C 1.905 177.991 176.300 -0.358 0.000 1.127 14 R CA 1.850 57.810 56.100 -0.233 0.000 0.968 14 R CB -0.355 29.750 30.300 -0.325 0.000 0.861 14 R HN 0.728 nan 8.270 nan 0.000 0.440 15 W N -0.313 120.862 121.300 -0.208 0.000 2.453 15 W HA -0.052 4.608 4.660 -0.000 0.000 0.289 15 W C 2.221 178.780 176.519 0.066 0.000 1.215 15 W CA 0.314 57.559 57.345 -0.167 0.000 1.297 15 W CB -0.163 29.147 29.460 -0.249 0.000 1.113 15 W HN -0.162 nan 8.180 nan 0.000 0.551 16 V N -0.087 119.990 119.914 0.272 0.000 2.358 16 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 16 V C 2.093 178.300 176.094 0.189 0.000 1.047 16 V CA 2.362 64.820 62.300 0.264 0.000 1.035 16 V CB -1.254 30.673 31.823 0.173 0.000 0.658 16 V HN 0.142 nan 8.190 nan 0.000 0.452 17 T N -0.860 113.746 114.554 0.086 0.000 2.720 17 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 17 T C 1.704 176.408 174.700 0.006 0.000 1.037 17 T CA 2.157 64.275 62.100 0.030 0.000 1.144 17 T CB -0.409 68.447 68.868 -0.019 0.000 0.864 17 T HN 0.588 nan 8.240 nan 0.000 0.444 18 Y N 0.924 121.119 120.300 -0.175 0.000 2.081 18 Y HA -0.195 4.355 4.550 0.000 0.000 0.280 18 Y C 1.833 177.623 175.900 -0.183 0.000 1.163 18 Y CA 1.449 59.369 58.100 -0.300 0.000 1.135 18 Y CB -0.571 37.507 38.460 -0.636 0.000 0.970 18 Y HN 0.246 nan 8.280 nan 0.000 0.498 19 F N -0.153 119.932 119.950 0.226 0.000 2.407 19 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 19 F C 1.754 177.579 175.800 0.041 0.000 1.097 19 F CA 0.593 58.687 58.000 0.157 0.000 1.422 19 F CB -0.194 38.952 39.000 0.244 0.000 1.067 19 F HN 0.091 nan 8.300 nan 0.000 0.539 20 N N 0.646 119.456 118.700 0.182 0.000 2.467 20 N HA -0.071 4.669 4.740 -0.000 0.000 0.184 20 N C 0.448 175.977 175.510 0.032 0.000 1.106 20 N CA 0.264 53.374 53.050 0.101 0.000 0.892 20 N CB -0.142 38.396 38.487 0.084 0.000 0.969 20 N HN 0.146 nan 8.380 nan 0.000 0.454 21 K N 2.228 122.614 120.400 -0.024 0.000 2.430 21 K HA -0.007 4.313 4.320 -0.000 0.000 0.280 21 K C -1.678 174.908 176.600 -0.024 0.000 1.063 21 K CA -1.028 55.224 56.287 -0.058 0.000 1.071 21 K CB 0.959 33.373 32.500 -0.143 0.000 0.899 21 K HN -0.092 nan 8.250 nan 0.000 0.473 22 P HA -0.218 nan 4.420 nan 0.000 0.216 22 P C 0.081 177.382 177.300 0.002 0.000 1.157 22 P CA 1.499 64.601 63.100 0.002 0.000 0.880 22 P CB 0.090 31.790 31.700 0.000 0.000 0.791 23 D N -0.913 119.481 120.400 -0.010 0.000 2.434 23 D HA 0.005 4.645 4.640 -0.000 0.000 0.232 23 D C 0.590 176.885 176.300 -0.009 0.000 1.166 23 D CA -0.428 53.569 54.000 -0.006 0.000 0.830 23 D CB -0.995 39.800 40.800 -0.010 0.000 0.960 23 D HN 0.213 nan 8.370 nan 0.000 0.497 24 I N 2.130 122.691 120.570 -0.015 0.000 2.752 24 I HA -0.087 4.083 4.170 -0.000 0.000 0.289 24 I C 0.015 176.154 176.117 0.036 0.000 1.197 24 I CA -0.162 61.124 61.300 -0.022 0.000 1.432 24 I CB 0.394 38.374 38.000 -0.033 0.000 1.359 24 I HN -0.013 nan 8.210 nan 0.000 0.571 25 D N 6.061 126.501 120.400 0.065 0.000 2.466 25 D HA 0.326 4.966 4.640 -0.000 0.000 0.262 25 D C 0.811 177.201 176.300 0.150 0.000 1.177 25 D CA -0.120 53.942 54.000 0.104 0.000 1.035 25 D CB 1.065 41.929 40.800 0.105 0.000 1.105 25 D HN 0.525 nan 8.370 nan 0.000 0.551 26 A N -0.323 122.587 122.820 0.150 0.000 1.908 26 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 26 A C 1.974 179.671 177.584 0.189 0.000 1.181 26 A CA 1.599 53.725 52.037 0.148 0.000 0.627 26 A CB -1.525 17.549 19.000 0.124 0.000 0.818 26 A HN 0.776 nan 8.150 nan 0.000 0.445 27 W N 0.815 122.151 121.300 0.060 0.000 2.335 27 W HA -0.195 4.465 4.660 0.000 0.000 0.311 27 W C 2.031 178.610 176.519 0.101 0.000 1.213 27 W CA 2.058 59.443 57.345 0.067 0.000 1.274 27 W CB -0.105 29.383 29.460 0.047 0.000 1.148 27 W HN 0.473 nan 8.180 nan 0.000 0.498 28 E N -0.079 120.400 120.200 0.464 0.000 2.204 28 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 28 E C 1.968 178.720 176.600 0.253 0.000 0.990 28 E CA 1.288 57.896 56.400 0.346 0.000 0.821 28 E CB -0.490 29.343 29.700 0.223 0.000 0.750 28 E HN 0.289 nan 8.360 nan 0.000 0.477 29 L N 1.292 122.650 121.223 0.224 0.000 2.005 29 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 29 L C 2.093 179.107 176.870 0.241 0.000 1.072 29 L CA 1.744 56.775 54.840 0.318 0.000 0.744 29 L CB -0.146 42.042 42.059 0.215 0.000 0.895 29 L HN -0.098 nan 8.230 nan 0.000 0.433 30 R N -0.367 120.161 120.500 0.045 0.000 2.081 30 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 30 R C 2.333 178.545 176.300 -0.147 0.000 1.131 30 R CA 1.519 57.581 56.100 -0.063 0.000 0.960 30 R CB -0.486 29.726 30.300 -0.147 0.000 0.856 30 R HN 0.228 nan 8.270 nan 0.000 0.436 31 K N 0.667 120.863 120.400 -0.340 0.000 2.063 31 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 31 K C 2.002 178.535 176.600 -0.112 0.000 1.048 31 K CA 1.814 57.853 56.287 -0.413 0.000 0.928 31 K CB -0.750 31.269 32.500 -0.802 0.000 0.713 31 K HN 0.221 nan 8.250 nan 0.000 0.442 32 G N 0.282 109.118 108.800 0.060 0.000 2.433 32 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 32 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 32 G C 1.407 176.430 174.900 0.204 0.000 1.186 32 G CA 1.004 46.154 45.100 0.083 0.000 0.779 32 G HN 0.179 nan 8.290 nan 0.000 0.543 33 M N 1.142 120.911 119.600 0.281 0.000 2.099 33 M HA -0.004 4.476 4.480 -0.000 0.000 0.262 33 M C 2.255 178.535 176.300 -0.034 0.000 1.067 33 M CA 0.848 56.222 55.300 0.124 0.000 1.124 33 M CB -1.281 31.366 32.600 0.078 0.000 1.353 33 M HN 0.136 nan 8.290 nan 0.000 0.410 34 N N -0.178 118.490 118.700 -0.052 0.000 2.223 34 N HA -0.092 4.648 4.740 -0.000 0.000 0.185 34 N C 1.666 177.097 175.510 -0.133 0.000 1.016 34 N CA 1.560 54.552 53.050 -0.097 0.000 0.863 34 N CB -0.456 37.965 38.487 -0.111 0.000 0.983 34 N HN 0.368 nan 8.380 nan 0.000 0.429 35 T N 1.262 115.741 114.554 -0.126 0.000 2.809 35 T HA 0.005 4.355 4.350 -0.000 0.000 0.260 35 T C 1.940 176.419 174.700 -0.368 0.000 1.039 35 T CA 0.164 62.160 62.100 -0.173 0.000 1.141 35 T CB -0.250 68.611 68.868 -0.011 0.000 0.869 35 T HN 0.043 nan 8.240 nan 0.000 0.437 36 L N 2.594 123.604 121.223 -0.355 0.000 2.079 36 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 36 L C 2.389 179.090 176.870 -0.281 0.000 1.081 36 L CA 1.572 56.125 54.840 -0.478 0.000 0.752 36 L CB -0.714 40.928 42.059 -0.696 0.000 0.896 36 L HN 0.283 nan 8.230 nan 0.000 0.433 37 V N -3.091 116.689 119.914 -0.223 0.000 3.444 37 V HA 0.136 4.256 4.120 -0.000 0.000 0.271 37 V C 2.055 178.054 176.094 -0.157 0.000 1.188 37 V CA 1.071 63.285 62.300 -0.143 0.000 1.168 37 V CB -1.536 30.224 31.823 -0.105 0.000 0.810 37 V HN 0.413 nan 8.190 nan 0.000 0.500 38 G N -1.445 107.182 108.800 -0.287 0.000 2.777 38 G HA2 0.083 4.043 3.960 -0.000 0.000 0.211 38 G HA3 0.083 4.043 3.960 -0.000 0.000 0.211 38 G C 0.334 175.120 174.900 -0.190 0.000 1.149 38 G CA -0.094 44.852 45.100 -0.256 0.000 0.785 38 G HN 0.548 nan 8.290 nan 0.000 0.536 39 Y N 0.145 120.434 120.300 -0.019 0.000 2.300 39 Y HA 0.321 4.871 4.550 0.000 0.000 0.328 39 Y C 0.278 176.147 175.900 -0.051 0.000 1.270 39 Y CA -1.888 56.196 58.100 -0.027 0.000 1.352 39 Y CB 0.659 39.104 38.460 -0.026 0.000 1.286 39 Y HN -0.090 nan 8.280 nan 0.000 0.536 40 D N 2.460 122.934 120.400 0.123 0.000 2.619 40 D HA 0.373 5.013 4.640 -0.000 0.000 0.224 40 D C -1.542 174.751 176.300 -0.012 0.000 1.133 40 D CA 0.030 54.050 54.000 0.033 0.000 1.017 40 D CB -1.103 39.704 40.800 0.011 0.000 1.077 40 D HN 0.450 nan 8.370 nan 0.000 0.503 41 L N -0.691 120.536 121.223 0.007 0.000 2.947 41 L HA 0.488 4.828 4.340 -0.000 0.000 0.267 41 L C -1.476 175.400 176.870 0.011 0.000 1.004 41 L CA -1.201 53.626 54.840 -0.022 0.000 0.937 41 L CB 1.098 43.104 42.059 -0.089 0.000 1.496 41 L HN -0.245 nan 8.230 nan 0.000 0.409 42 V N 1.014 120.934 119.914 0.011 0.000 2.370 42 V HA 0.585 4.705 4.120 -0.000 0.000 0.279 42 V C -2.021 174.095 176.094 0.037 0.000 1.029 42 V CA -1.339 60.978 62.300 0.029 0.000 0.870 42 V CB 1.110 32.962 31.823 0.048 0.000 0.984 42 V HN 0.778 nan 8.190 nan 0.000 0.451 43 P HA 0.057 nan 4.420 nan 0.000 0.264 43 P C 0.045 177.386 177.300 0.069 0.000 1.183 43 P CA 0.015 63.143 63.100 0.047 0.000 0.763 43 P CB 0.422 32.118 31.700 -0.007 0.000 0.807 44 E N 4.417 124.677 120.200 0.099 0.000 2.415 44 E HA -0.035 4.315 4.350 -0.000 0.000 0.262 44 E C -1.465 175.184 176.600 0.081 0.000 1.038 44 E CA -1.176 55.287 56.400 0.105 0.000 0.921 44 E CB -0.138 29.635 29.700 0.122 0.000 0.950 44 E HN 0.315 nan 8.360 nan 0.000 0.438 45 P HA -0.213 nan 4.420 nan 0.000 0.218 45 P C 1.133 178.446 177.300 0.022 0.000 1.146 45 P CA 1.874 64.985 63.100 0.019 0.000 0.813 45 P CB 0.157 31.844 31.700 -0.021 0.000 0.778 46 K N -0.662 119.770 120.400 0.054 0.000 2.209 46 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 46 K C 1.893 178.545 176.600 0.087 0.000 1.048 46 K CA 1.312 57.637 56.287 0.063 0.000 0.940 46 K CB -0.874 31.673 32.500 0.079 0.000 0.729 46 K HN 0.168 nan 8.250 nan 0.000 0.451 47 I N 1.272 121.905 120.570 0.106 0.000 2.233 47 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 47 I C 2.259 178.394 176.117 0.030 0.000 1.093 47 I CA 0.713 62.108 61.300 0.157 0.000 1.380 47 I CB -0.258 37.838 38.000 0.159 0.000 1.067 47 I HN 0.082 nan 8.210 nan 0.000 0.413 48 I N 0.959 121.511 120.570 -0.031 0.000 2.286 48 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 48 I C 2.270 178.315 176.117 -0.121 0.000 1.115 48 I CA 1.719 62.950 61.300 -0.115 0.000 1.392 48 I CB -1.388 36.567 38.000 -0.076 0.000 1.065 48 I HN 0.311 nan 8.210 nan 0.000 0.418 49 D N 1.123 121.488 120.400 -0.057 0.000 2.084 49 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 49 D C 2.214 178.491 176.300 -0.039 0.000 0.990 49 D CA 1.767 55.741 54.000 -0.044 0.000 0.826 49 D CB 0.114 40.905 40.800 -0.015 0.000 0.971 49 D HN 0.242 nan 8.370 nan 0.000 0.453 50 A N 0.398 123.222 122.820 0.006 0.000 1.940 50 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 50 A C 2.371 179.939 177.584 -0.026 0.000 1.176 50 A CA 2.398 54.475 52.037 0.067 0.000 0.631 50 A CB -1.075 18.055 19.000 0.217 0.000 0.814 50 A HN 0.353 nan 8.150 nan 0.000 0.446 51 A N -0.360 122.255 122.820 -0.342 0.000 1.898 51 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 51 A C 2.149 179.544 177.584 -0.314 0.000 1.181 51 A CA 1.372 52.961 52.037 -0.747 0.000 0.620 51 A CB -0.546 17.708 19.000 -1.244 0.000 0.819 51 A HN 0.466 nan 8.150 nan 0.000 0.442 52 L N -1.171 119.924 121.223 -0.214 0.000 2.083 52 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 52 L C 2.814 179.644 176.870 -0.067 0.000 1.083 52 L CA 1.345 56.107 54.840 -0.130 0.000 0.752 52 L CB -0.428 41.566 42.059 -0.107 0.000 0.899 52 L HN 0.352 nan 8.230 nan 0.000 0.433 53 R N -0.234 120.241 120.500 -0.041 0.000 2.148 53 R HA -0.047 4.293 4.340 -0.000 0.000 0.223 53 R C 2.420 178.732 176.300 0.020 0.000 1.088 53 R CA 1.022 57.121 56.100 -0.001 0.000 0.985 53 R CB -0.329 29.979 30.300 0.013 0.000 0.880 53 R HN 0.315 nan 8.270 nan 0.000 0.451 54 A N 0.457 123.294 122.820 0.029 0.000 1.930 54 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 54 A C 2.255 179.869 177.584 0.050 0.000 1.175 54 A CA 1.170 53.252 52.037 0.074 0.000 0.627 54 A CB -0.695 18.406 19.000 0.169 0.000 0.815 54 A HN 0.415 nan 8.150 nan 0.000 0.443 55 C N -1.199 118.107 119.300 0.010 0.000 2.429 55 C HA -0.055 4.405 4.460 -0.000 0.000 0.277 55 C C 2.795 177.801 174.990 0.026 0.000 1.262 55 C CA 1.401 60.423 59.018 0.006 0.000 1.733 55 C CB -1.146 26.569 27.740 -0.042 0.000 2.010 55 C HN 0.734 nan 8.230 nan 0.000 0.483 56 R N 1.417 121.932 120.500 0.024 0.000 2.073 56 R HA -0.055 4.285 4.340 -0.000 0.000 0.234 56 R C 2.282 178.607 176.300 0.042 0.000 1.134 56 R CA 1.604 57.728 56.100 0.040 0.000 0.952 56 R CB -0.554 29.767 30.300 0.034 0.000 0.850 56 R HN 0.481 nan 8.270 nan 0.000 0.433 57 R N -0.170 120.353 120.500 0.039 0.000 2.193 57 R HA -0.040 4.300 4.340 -0.000 0.000 0.229 57 R C 1.621 177.946 176.300 0.043 0.000 1.110 57 R CA 1.211 57.335 56.100 0.039 0.000 0.988 57 R CB -0.219 30.104 30.300 0.039 0.000 0.871 57 R HN 0.275 nan 8.270 nan 0.000 0.458 58 L N 0.815 122.068 121.223 0.049 0.000 2.628 58 L HA 0.108 4.448 4.340 -0.000 0.000 0.229 58 L C -0.241 176.662 176.870 0.054 0.000 1.137 58 L CA -0.181 54.691 54.840 0.053 0.000 0.909 58 L CB -0.046 42.050 42.059 0.062 0.000 1.137 58 L HN 0.168 nan 8.230 nan 0.000 0.470 59 N N 1.115 119.849 118.700 0.055 0.000 2.727 59 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 59 N C -0.256 175.303 175.510 0.081 0.000 1.048 59 N CA 0.923 54.012 53.050 0.065 0.000 0.714 59 N CB -1.149 37.370 38.487 0.053 0.000 0.959 59 N HN 0.324 nan 8.380 nan 0.000 0.544 60 D N -0.342 120.105 120.400 0.079 0.000 2.438 60 D HA 0.204 4.844 4.640 -0.000 0.000 0.257 60 D C 0.626 176.971 176.300 0.076 0.000 1.148 60 D CA -0.657 53.390 54.000 0.078 0.000 0.902 60 D CB -0.142 40.685 40.800 0.045 0.000 1.062 60 D HN 0.084 nan 8.370 nan 0.000 0.518 61 F N 3.628 123.581 119.950 0.006 0.000 2.113 61 F HA -0.022 4.505 4.527 -0.000 0.000 0.297 61 F C 1.995 177.796 175.800 0.001 0.000 1.103 61 F CA 1.659 59.660 58.000 0.002 0.000 1.248 61 F CB -0.000 39.001 39.000 0.002 0.000 0.999 61 F HN 0.382 nan 8.300 nan 0.000 0.475 62 A N -0.311 122.506 122.820 -0.006 0.000 1.917 62 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 62 A C 2.349 179.837 177.584 -0.160 0.000 1.182 62 A CA 2.236 54.227 52.037 -0.077 0.000 0.633 62 A CB -1.353 17.682 19.000 0.058 0.000 0.819 62 A HN 0.456 nan 8.150 nan 0.000 0.448 63 S N -0.312 115.323 115.700 -0.108 0.000 2.399 63 S HA 0.004 4.474 4.470 -0.000 0.000 0.231 63 S C 2.245 176.752 174.600 -0.156 0.000 1.022 63 S CA 1.032 59.172 58.200 -0.100 0.000 0.983 63 S CB -0.421 62.749 63.200 -0.048 0.000 0.803 63 S HN 0.809 nan 8.310 nan 0.000 0.480 64 A N 1.200 123.882 122.820 -0.230 0.000 1.877 64 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 64 A C 2.325 179.749 177.584 -0.267 0.000 1.186 64 A CA 1.565 53.450 52.037 -0.254 0.000 0.620 64 A CB -0.887 17.926 19.000 -0.312 0.000 0.822 64 A HN 0.351 nan 8.150 nan 0.000 0.443 65 V N -0.199 119.491 119.914 -0.373 0.000 2.358 65 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 65 V C 2.646 178.656 176.094 -0.141 0.000 1.047 65 V CA 2.316 64.456 62.300 -0.267 0.000 1.035 65 V CB -0.801 30.836 31.823 -0.309 0.000 0.658 65 V HN 0.603 nan 8.190 nan 0.000 0.452 66 R N 0.234 120.655 120.500 -0.133 0.000 2.096 66 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 66 R C 2.012 178.264 176.300 -0.080 0.000 1.127 66 R CA 1.629 57.676 56.100 -0.088 0.000 0.968 66 R CB -0.590 29.664 30.300 -0.076 0.000 0.861 66 R HN 0.521 nan 8.270 nan 0.000 0.440 67 I N -0.052 120.460 120.570 -0.096 0.000 2.286 67 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 67 I C 1.857 177.941 176.117 -0.054 0.000 1.115 67 I CA 1.061 62.306 61.300 -0.092 0.000 1.392 67 I CB -0.173 37.748 38.000 -0.132 0.000 1.065 67 I HN 0.192 nan 8.210 nan 0.000 0.418 68 L N 0.171 121.372 121.223 -0.036 0.000 2.056 68 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 68 L C 2.465 179.384 176.870 0.083 0.000 1.078 68 L CA 1.457 56.335 54.840 0.063 0.000 0.749 68 L CB -0.606 41.495 42.059 0.071 0.000 0.901 68 L HN 0.263 nan 8.230 nan 0.000 0.433 69 E N -0.443 119.747 120.200 -0.017 0.000 2.077 69 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 69 E C 2.254 178.793 176.600 -0.101 0.000 0.989 69 E CA 1.244 57.590 56.400 -0.090 0.000 0.800 69 E CB -0.139 29.512 29.700 -0.080 0.000 0.746 69 E HN 0.216 nan 8.360 nan 0.000 0.452 70 V N 0.598 120.473 119.914 -0.065 0.000 2.626 70 V HA -0.177 3.943 4.120 -0.000 0.000 0.252 70 V C 2.109 178.177 176.094 -0.043 0.000 1.067 70 V CA 1.010 63.273 62.300 -0.061 0.000 1.081 70 V CB 0.101 31.888 31.823 -0.060 0.000 0.686 70 V HN 0.104 nan 8.190 nan 0.000 0.468 71 V N 0.128 120.039 119.914 -0.006 0.000 2.295 71 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 71 V C 2.397 178.522 176.094 0.053 0.000 1.049 71 V CA 2.566 64.897 62.300 0.052 0.000 1.024 71 V CB -0.649 31.254 31.823 0.133 0.000 0.648 71 V HN 0.617 nan 8.190 nan 0.000 0.447 72 K N 0.110 120.476 120.400 -0.056 0.000 2.026 72 K HA -0.278 4.042 4.320 -0.000 0.000 0.208 72 K C 1.911 178.417 176.600 -0.157 0.000 1.048 72 K CA 2.304 58.422 56.287 -0.281 0.000 0.929 72 K CB -0.331 31.634 32.500 -0.892 0.000 0.713 72 K HN 0.531 nan 8.250 nan 0.000 0.439 73 D N 0.170 120.488 120.400 -0.136 0.000 2.117 73 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 73 D C 1.594 177.865 176.300 -0.048 0.000 0.987 73 D CA 1.124 55.069 54.000 -0.091 0.000 0.829 73 D CB 0.240 40.989 40.800 -0.084 0.000 0.961 73 D HN 0.050 nan 8.370 nan 0.000 0.460 74 K N 0.045 120.428 120.400 -0.028 0.000 2.362 74 K HA 0.011 4.331 4.320 -0.000 0.000 0.200 74 K C 1.772 178.388 176.600 0.026 0.000 1.046 74 K CA 0.712 56.997 56.287 -0.004 0.000 0.952 74 K CB -0.116 32.384 32.500 -0.001 0.000 0.753 74 K HN 0.202 nan 8.250 nan 0.000 0.466 75 A N 0.782 123.624 122.820 0.037 0.000 2.067 75 A HA 0.162 4.482 4.320 -0.000 0.000 0.217 75 A C 1.439 179.073 177.584 0.084 0.000 1.156 75 A CA 1.349 53.438 52.037 0.087 0.000 0.683 75 A CB -0.438 18.623 19.000 0.101 0.000 0.808 75 A HN 0.369 nan 8.150 nan 0.000 0.455 76 G N 0.223 109.030 108.800 0.012 0.000 2.591 76 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.298 76 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.298 76 G C -0.653 174.195 174.900 -0.086 0.000 1.195 76 G CA 0.487 45.566 45.100 -0.035 0.000 0.989 76 G HN 0.524 nan 8.290 nan 0.000 0.551 77 P HA 0.131 nan 4.420 nan 0.000 0.249 77 P C 0.044 177.164 177.300 -0.300 0.000 1.229 77 P CA 0.575 63.526 63.100 -0.247 0.000 0.788 77 P CB 0.016 31.551 31.700 -0.274 0.000 1.072 78 H N 1.390 120.461 119.070 0.002 0.000 3.092 78 H HA 0.189 4.745 4.556 -0.000 0.000 0.263 78 H C 1.085 176.429 175.328 0.027 0.000 1.611 78 H CA 0.040 56.094 56.048 0.010 0.000 1.457 78 H CB 0.220 29.986 29.762 0.006 0.000 1.731 78 H HN 0.189 nan 8.280 nan 0.000 0.532 79 K N 1.159 121.610 120.400 0.086 0.000 2.519 79 K HA -0.108 4.212 4.320 -0.000 0.000 0.196 79 K C 1.643 178.314 176.600 0.118 0.000 1.041 79 K CA 0.698 57.036 56.287 0.086 0.000 0.954 79 K CB 0.380 32.910 32.500 0.050 0.000 0.774 79 K HN 0.540 nan 8.250 nan 0.000 0.480 80 E N 0.920 121.192 120.200 0.121 0.000 2.442 80 E HA -0.063 4.287 4.350 -0.000 0.000 0.195 80 E C 1.563 178.241 176.600 0.130 0.000 1.030 80 E CA 0.495 56.959 56.400 0.107 0.000 0.869 80 E CB -0.105 29.637 29.700 0.071 0.000 0.857 80 E HN 0.341 nan 8.360 nan 0.000 0.505 81 I N 0.189 120.851 120.570 0.153 0.000 2.235 81 I HA -0.193 3.977 4.170 -0.000 0.000 0.241 81 I C 2.586 178.841 176.117 0.230 0.000 1.085 81 I CA 1.091 62.494 61.300 0.172 0.000 1.378 81 I CB -0.499 37.589 38.000 0.147 0.000 1.076 81 I HN -0.001 nan 8.210 nan 0.000 0.415 82 Y N 2.660 123.009 120.300 0.081 0.000 2.097 82 Y HA -0.223 4.327 4.550 -0.000 0.000 0.282 82 Y C -0.482 175.447 175.900 0.049 0.000 1.152 82 Y CA 2.017 60.148 58.100 0.052 0.000 1.136 82 Y CB -1.362 37.114 38.460 0.027 0.000 0.975 82 Y HN 0.076 nan 8.280 nan 0.000 0.498 83 P HA -0.203 nan 4.420 nan 0.000 0.219 83 P C 0.914 178.176 177.300 -0.063 0.000 1.146 83 P CA 1.738 64.786 63.100 -0.087 0.000 0.808 83 P CB -0.321 31.396 31.700 0.028 0.000 0.779 84 Y N -0.065 120.196 120.300 -0.065 0.000 2.220 84 Y HA -0.146 4.404 4.550 0.000 0.000 0.291 84 Y C 1.993 177.848 175.900 -0.074 0.000 1.129 84 Y CA 1.187 59.256 58.100 -0.052 0.000 1.161 84 Y CB -0.939 37.508 38.460 -0.021 0.000 0.997 84 Y HN -0.297 nan 8.280 nan 0.000 0.522 85 V N 0.665 120.479 119.914 -0.167 0.000 2.261 85 V HA -0.327 3.793 4.120 -0.000 0.000 0.246 85 V C 2.401 178.308 176.094 -0.312 0.000 1.047 85 V CA 1.889 64.055 62.300 -0.222 0.000 1.015 85 V CB -0.704 31.092 31.823 -0.044 0.000 0.642 85 V HN 0.431 nan 8.190 nan 0.000 0.446 86 I N -0.022 120.330 120.570 -0.362 0.000 2.361 86 I HA -0.264 3.906 4.170 -0.000 0.000 0.251 86 I C 2.498 178.453 176.117 -0.270 0.000 1.133 86 I CA 1.670 62.758 61.300 -0.353 0.000 1.413 86 I CB -1.157 36.551 38.000 -0.486 0.000 1.073 86 I HN 0.521 nan 8.210 nan 0.000 0.424 87 Q N 0.790 120.415 119.800 -0.292 0.000 2.046 87 Q HA -0.202 4.138 4.340 -0.000 0.000 0.200 87 Q C 1.883 177.719 176.000 -0.273 0.000 0.975 87 Q CA 1.362 57.016 55.803 -0.249 0.000 0.836 87 Q CB 0.162 28.758 28.738 -0.237 0.000 0.896 87 Q HN 0.365 nan 8.270 nan 0.000 0.428 88 E N 0.402 120.357 120.200 -0.409 0.000 2.268 88 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 88 E C 1.837 178.320 176.600 -0.195 0.000 0.995 88 E CA 0.709 56.912 56.400 -0.329 0.000 0.836 88 E CB 0.049 29.473 29.700 -0.459 0.000 0.763 88 E HN 0.452 nan 8.360 nan 0.000 0.491 89 L N -0.148 120.961 121.223 -0.188 0.000 2.567 89 L HA 0.116 4.456 4.340 -0.000 0.000 0.225 89 L C 2.266 179.073 176.870 -0.105 0.000 1.119 89 L CA -0.111 54.651 54.840 -0.130 0.000 0.871 89 L CB 0.036 42.015 42.059 -0.132 0.000 1.036 89 L HN -0.039 nan 8.230 nan 0.000 0.459 90 R N 1.112 121.544 120.500 -0.113 0.000 2.113 90 R HA -0.183 4.157 4.340 -0.000 0.000 0.244 90 R C -0.583 175.683 176.300 -0.056 0.000 1.142 90 R CA 2.063 58.113 56.100 -0.083 0.000 0.953 90 R CB -1.286 28.965 30.300 -0.082 0.000 0.860 90 R HN 0.183 nan 8.270 nan 0.000 0.438 91 P HA -0.087 nan 4.420 nan 0.000 0.215 91 P C 0.922 178.206 177.300 -0.028 0.000 1.153 91 P CA 1.671 64.751 63.100 -0.034 0.000 0.853 91 P CB 0.012 31.692 31.700 -0.033 0.000 0.788 92 T N -0.489 114.044 114.554 -0.034 0.000 2.777 92 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 92 T C 1.713 176.400 174.700 -0.022 0.000 1.040 92 T CA 0.994 63.078 62.100 -0.027 0.000 1.141 92 T CB -0.866 67.981 68.868 -0.035 0.000 0.868 92 T HN 0.039 nan 8.240 nan 0.000 0.444 93 L N 0.920 122.124 121.223 -0.031 0.000 2.083 93 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 93 L C 2.366 179.236 176.870 0.001 0.000 1.083 93 L CA 1.442 56.271 54.840 -0.018 0.000 0.752 93 L CB -0.706 41.334 42.059 -0.032 0.000 0.899 93 L HN 0.377 nan 8.230 nan 0.000 0.433 94 N N -0.485 118.210 118.700 -0.008 0.000 2.106 94 N HA -0.220 4.520 4.740 -0.000 0.000 0.188 94 N C 1.843 177.357 175.510 0.005 0.000 1.029 94 N CA 0.948 53.998 53.050 -0.001 0.000 0.848 94 N CB -0.011 38.471 38.487 -0.008 0.000 1.007 94 N HN 0.342 nan 8.380 nan 0.000 0.423 95 E N 1.427 121.628 120.200 0.001 0.000 2.038 95 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 95 E C 1.699 178.308 176.600 0.015 0.000 1.000 95 E CA 1.038 57.441 56.400 0.005 0.000 0.803 95 E CB -0.033 29.668 29.700 0.002 0.000 0.750 95 E HN 0.339 nan 8.360 nan 0.000 0.448 96 L N -0.468 120.767 121.223 0.020 0.000 2.478 96 L HA 0.116 4.456 4.340 -0.000 0.000 0.223 96 L C 1.417 178.325 176.870 0.063 0.000 1.140 96 L CA 0.440 55.303 54.840 0.037 0.000 0.842 96 L CB -0.095 41.984 42.059 0.033 0.000 0.953 96 L HN 0.470 nan 8.230 nan 0.000 0.452 97 G N 1.366 110.199 108.800 0.056 0.000 2.198 97 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 97 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 97 G C 0.044 175.037 174.900 0.156 0.000 1.042 97 G CA -0.191 44.954 45.100 0.075 0.000 0.791 97 G HN 0.313 nan 8.290 nan 0.000 0.502 98 I N 1.533 122.185 120.570 0.137 0.000 2.312 98 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 98 I C 0.693 176.889 176.117 0.132 0.000 1.031 98 I CA -0.295 61.109 61.300 0.173 0.000 1.293 98 I CB 1.416 39.429 38.000 0.021 0.000 1.403 98 I HN 0.088 nan 8.210 nan 0.000 0.484 99 S N 4.274 120.112 115.700 0.230 0.000 2.523 99 S HA 0.224 4.694 4.470 -0.000 0.000 0.275 99 S C 0.470 175.122 174.600 0.087 0.000 1.281 99 S CA -0.790 57.503 58.200 0.156 0.000 1.050 99 S CB 0.929 64.260 63.200 0.219 0.000 0.937 99 S HN 0.763 nan 8.310 nan 0.000 0.492 100 T N 1.608 116.194 114.554 0.053 0.000 2.802 100 T HA 0.189 4.539 4.350 -0.000 0.000 0.305 100 T C -2.076 172.667 174.700 0.071 0.000 1.053 100 T CA -1.352 60.778 62.100 0.050 0.000 1.058 100 T CB 0.111 69.009 68.868 0.050 0.000 0.988 100 T HN 0.180 nan 8.240 nan 0.000 0.539 101 P HA -0.052 nan 4.420 nan 0.000 0.218 101 P C 1.254 178.593 177.300 0.065 0.000 1.148 101 P CA 0.911 64.047 63.100 0.059 0.000 0.822 101 P CB 0.066 31.790 31.700 0.039 0.000 0.784 102 E N -0.069 120.185 120.200 0.090 0.000 2.047 102 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 102 E C 1.853 178.487 176.600 0.056 0.000 0.987 102 E CA 1.218 57.662 56.400 0.074 0.000 0.799 102 E CB -0.949 28.810 29.700 0.098 0.000 0.752 102 E HN 0.389 nan 8.360 nan 0.000 0.449 103 E N -0.077 120.158 120.200 0.058 0.000 2.265 103 E HA -0.113 4.237 4.350 -0.000 0.000 0.196 103 E C 1.389 178.022 176.600 0.055 0.000 0.996 103 E CA 0.578 57.008 56.400 0.050 0.000 0.832 103 E CB -0.013 29.718 29.700 0.052 0.000 0.756 103 E HN 0.231 nan 8.360 nan 0.000 0.491 104 L N -0.956 120.306 121.223 0.065 0.000 2.607 104 L HA 0.212 4.552 4.340 -0.000 0.000 0.228 104 L C 1.240 178.139 176.870 0.048 0.000 1.123 104 L CA 0.186 55.067 54.840 0.068 0.000 0.890 104 L CB 0.353 42.473 42.059 0.101 0.000 1.103 104 L HN 0.242 nan 8.230 nan 0.000 0.468 105 G N 0.676 109.499 108.800 0.039 0.000 2.153 105 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.252 105 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.252 105 G C 0.630 175.544 174.900 0.022 0.000 0.994 105 G CA 0.270 45.387 45.100 0.027 0.000 0.698 105 G HN 0.347 nan 8.290 nan 0.000 0.521 106 L N 0.656 121.894 121.223 0.024 0.000 2.591 106 L HA 0.196 4.536 4.340 -0.000 0.000 0.228 106 L C 2.015 178.883 176.870 -0.003 0.000 1.133 106 L CA 0.783 55.631 54.840 0.013 0.000 0.880 106 L CB 0.016 42.085 42.059 0.017 0.000 1.033 106 L HN 0.391 nan 8.230 nan 0.000 0.450 107 D N 0.381 120.781 120.400 -0.001 0.000 2.350 107 D HA -0.061 4.579 4.640 -0.000 0.000 0.213 107 D C 0.555 176.846 176.300 -0.014 0.000 1.031 107 D CA -0.039 53.952 54.000 -0.016 0.000 0.861 107 D CB 0.130 40.928 40.800 -0.004 0.000 0.926 107 D HN 0.317 nan 8.370 nan 0.000 0.520 108 K N 1.278 121.675 120.400 -0.005 0.000 2.183 108 K HA 0.426 4.746 4.320 -0.000 0.000 0.274 108 K C 0.641 177.236 176.600 -0.008 0.000 1.009 108 K CA -0.947 55.337 56.287 -0.005 0.000 0.888 108 K CB 2.555 35.056 32.500 0.001 0.000 1.078 108 K HN -0.064 nan 8.250 nan 0.000 0.459 109 V N 0.000 119.907 119.914 -0.011 0.000 2.409 109 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 109 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 109 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556