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 3ag2_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 0.000 175.352 175.328 0.041 0.000 0.993 5 H CA 0.000 56.074 56.048 0.043 0.000 1.023 5 H CB 0.000 29.787 29.762 0.041 0.000 1.292 6 E N 0.208 120.527 120.200 0.199 0.000 2.365 6 E HA 0.215 4.565 4.350 0.000 0.000 0.280 6 E C -1.047 175.605 176.600 0.087 0.000 1.188 6 E CA -0.377 56.094 56.400 0.118 0.000 0.931 6 E CB 0.906 30.677 29.700 0.119 0.000 1.201 6 E HN 0.470 nan 8.360 nan 0.000 0.423 7 T N -0.439 114.157 114.554 0.069 0.000 2.903 7 T HA 0.042 4.392 4.350 0.000 0.000 0.314 7 T C 0.517 175.257 174.700 0.067 0.000 1.078 7 T CA 0.510 62.642 62.100 0.053 0.000 1.114 7 T CB 0.447 69.343 68.868 0.046 0.000 0.987 7 T HN 0.448 nan 8.240 nan 0.000 0.548 8 D N 1.671 122.092 120.400 0.034 0.000 2.149 8 D HA -0.115 4.525 4.640 0.000 0.000 0.194 8 D C 1.968 178.340 176.300 0.120 0.000 1.001 8 D CA 1.707 55.732 54.000 0.043 0.000 0.849 8 D CB -0.192 40.610 40.800 0.004 0.000 0.939 8 D HN 0.786 nan 8.370 nan 0.000 0.449 9 E N 0.498 120.751 120.200 0.088 0.000 2.106 9 E HA -0.101 4.249 4.350 0.000 0.000 0.192 9 E C 2.036 178.696 176.600 0.100 0.000 0.984 9 E CA 0.736 57.190 56.400 0.090 0.000 0.806 9 E CB -0.115 29.620 29.700 0.059 0.000 0.750 9 E HN 0.402 nan 8.360 nan 0.000 0.458 10 E N -0.180 120.077 120.200 0.095 0.000 2.047 10 E HA -0.156 4.194 4.350 0.000 0.000 0.191 10 E C 1.692 178.352 176.600 0.100 0.000 0.987 10 E CA 0.822 57.270 56.400 0.079 0.000 0.799 10 E CB -0.229 29.512 29.700 0.067 0.000 0.752 10 E HN 0.199 nan 8.360 nan 0.000 0.449 11 F N 2.374 122.329 119.950 0.009 0.000 2.043 11 F HA -0.313 4.214 4.527 0.000 0.000 0.297 11 F C 1.762 177.641 175.800 0.132 0.000 1.118 11 F CA 2.022 60.044 58.000 0.035 0.000 1.202 11 F CB -0.164 38.821 39.000 -0.025 0.000 0.965 11 F HN -0.056 nan 8.300 nan 0.000 0.482 12 D N 0.370 120.959 120.400 0.316 0.000 2.123 12 D HA -0.185 4.455 4.640 0.000 0.000 0.196 12 D C 2.313 178.692 176.300 0.132 0.000 0.992 12 D CA 1.556 55.700 54.000 0.240 0.000 0.833 12 D CB -0.762 40.164 40.800 0.211 0.000 0.954 12 D HN 0.421 nan 8.370 nan 0.000 0.455 13 A N 0.769 123.637 122.820 0.080 0.000 1.898 13 A HA -0.153 4.167 4.320 0.000 0.000 0.216 13 A C 2.175 179.750 177.584 -0.014 0.000 1.181 13 A CA 1.143 53.206 52.037 0.044 0.000 0.620 13 A CB -0.404 18.616 19.000 0.033 0.000 0.819 13 A HN 0.049 nan 8.150 nan 0.000 0.442 14 R N -1.344 119.094 120.500 -0.102 0.000 2.103 14 R HA -0.219 4.121 4.340 0.000 0.000 0.242 14 R C 1.954 178.050 176.300 -0.341 0.000 1.142 14 R CA 2.022 57.972 56.100 -0.251 0.000 0.960 14 R CB -0.368 29.708 30.300 -0.374 0.000 0.858 14 R HN 0.737 nan 8.270 nan 0.000 0.439 15 W N -0.187 120.972 121.300 -0.235 0.000 2.407 15 W HA -0.116 4.544 4.660 0.000 0.000 0.305 15 W C 2.313 178.874 176.519 0.070 0.000 1.196 15 W CA 0.589 57.826 57.345 -0.180 0.000 1.311 15 W CB -0.528 28.777 29.460 -0.257 0.000 1.135 15 W HN -0.164 nan 8.180 nan 0.000 0.514 16 V N 0.383 120.477 119.914 0.301 0.000 2.231 16 V HA -0.413 3.707 4.120 0.000 0.000 0.250 16 V C 2.110 178.313 176.094 0.182 0.000 1.058 16 V CA 2.626 65.078 62.300 0.253 0.000 1.022 16 V CB -1.535 30.383 31.823 0.159 0.000 0.640 16 V HN 0.209 nan 8.190 nan 0.000 0.445 17 T N -1.262 113.339 114.554 0.079 0.000 2.759 17 T HA -0.274 4.076 4.350 0.000 0.000 0.269 17 T C 1.658 176.357 174.700 -0.003 0.000 1.042 17 T CA 2.200 64.314 62.100 0.023 0.000 1.140 17 T CB -0.438 68.413 68.868 -0.029 0.000 0.864 17 T HN 0.610 nan 8.240 nan 0.000 0.455 18 Y N 0.774 120.970 120.300 -0.174 0.000 2.097 18 Y HA -0.189 4.361 4.550 0.000 0.000 0.282 18 Y C 1.818 177.611 175.900 -0.178 0.000 1.152 18 Y CA 1.468 59.380 58.100 -0.313 0.000 1.136 18 Y CB -0.499 37.561 38.460 -0.667 0.000 0.975 18 Y HN 0.253 nan 8.280 nan 0.000 0.498 19 F N -0.275 119.799 119.950 0.208 0.000 2.512 19 F HA -0.083 4.444 4.527 -0.000 0.000 0.296 19 F C 1.856 177.678 175.800 0.037 0.000 1.110 19 F CA 0.451 58.542 58.000 0.152 0.000 1.446 19 F CB -0.227 38.918 39.000 0.241 0.000 1.092 19 F HN 0.050 nan 8.300 nan 0.000 0.554 20 N N 0.844 119.660 118.700 0.193 0.000 2.520 20 N HA -0.121 4.619 4.740 0.000 0.000 0.185 20 N C 0.540 176.067 175.510 0.029 0.000 1.068 20 N CA 0.448 53.556 53.050 0.097 0.000 0.911 20 N CB -0.259 38.275 38.487 0.079 0.000 0.961 20 N HN 0.156 nan 8.380 nan 0.000 0.446 21 K N 2.045 122.428 120.400 -0.028 0.000 2.405 21 K HA -0.038 4.282 4.320 0.000 0.000 0.276 21 K C -1.639 174.948 176.600 -0.023 0.000 1.099 21 K CA -1.009 55.242 56.287 -0.060 0.000 1.120 21 K CB 0.924 33.339 32.500 -0.142 0.000 0.877 21 K HN -0.058 nan 8.250 nan 0.000 0.472 22 P HA -0.191 nan 4.420 nan 0.000 0.216 22 P C 0.083 177.385 177.300 0.003 0.000 1.153 22 P CA 1.365 64.467 63.100 0.003 0.000 0.858 22 P CB 0.106 31.807 31.700 0.001 0.000 0.789 23 D N -1.052 119.342 120.400 -0.009 0.000 2.460 23 D HA 0.014 4.654 4.640 0.000 0.000 0.229 23 D C 0.611 176.907 176.300 -0.007 0.000 1.170 23 D CA -0.579 53.418 54.000 -0.004 0.000 0.827 23 D CB -1.081 39.714 40.800 -0.009 0.000 0.973 23 D HN 0.186 nan 8.370 nan 0.000 0.496 24 I N 2.186 122.748 120.570 -0.014 0.000 2.826 24 I HA -0.131 4.039 4.170 0.000 0.000 0.295 24 I C 0.073 176.216 176.117 0.043 0.000 1.213 24 I CA 0.150 61.441 61.300 -0.015 0.000 1.436 24 I CB 0.372 38.356 38.000 -0.026 0.000 1.348 24 I HN 0.048 nan 8.210 nan 0.000 0.570 25 D N 6.047 126.491 120.400 0.072 0.000 2.437 25 D HA 0.352 4.992 4.640 0.000 0.000 0.259 25 D C 0.676 177.072 176.300 0.161 0.000 1.118 25 D CA -0.130 53.936 54.000 0.109 0.000 1.017 25 D CB 1.276 42.138 40.800 0.103 0.000 1.120 25 D HN 0.505 nan 8.370 nan 0.000 0.541 26 A N -0.209 122.706 122.820 0.158 0.000 1.933 26 A HA -0.105 4.215 4.320 0.000 0.000 0.218 26 A C 1.963 179.666 177.584 0.200 0.000 1.175 26 A CA 1.318 53.447 52.037 0.152 0.000 0.628 26 A CB -1.488 17.587 19.000 0.124 0.000 0.814 26 A HN 0.773 nan 8.150 nan 0.000 0.444 27 W N 0.976 122.316 121.300 0.066 0.000 2.338 27 W HA -0.206 4.454 4.660 0.000 0.000 0.304 27 W C 1.999 178.584 176.519 0.110 0.000 1.212 27 W CA 2.057 59.446 57.345 0.074 0.000 1.264 27 W CB -0.003 29.488 29.460 0.053 0.000 1.142 27 W HN 0.488 nan 8.180 nan 0.000 0.512 28 E N -0.107 120.388 120.200 0.492 0.000 2.106 28 E HA -0.250 4.100 4.350 0.000 0.000 0.192 28 E C 1.997 178.775 176.600 0.297 0.000 0.984 28 E CA 1.331 57.958 56.400 0.379 0.000 0.806 28 E CB -0.586 29.256 29.700 0.238 0.000 0.750 28 E HN 0.265 nan 8.360 nan 0.000 0.458 29 L N 1.439 122.818 121.223 0.260 0.000 1.989 29 L HA -0.194 4.146 4.340 0.000 0.000 0.211 29 L C 2.153 179.177 176.870 0.257 0.000 1.071 29 L CA 1.808 56.853 54.840 0.343 0.000 0.749 29 L CB -0.147 42.048 42.059 0.226 0.000 0.890 29 L HN -0.079 nan 8.230 nan 0.000 0.431 30 R N -0.491 120.044 120.500 0.059 0.000 2.066 30 R HA -0.190 4.150 4.340 0.000 0.000 0.232 30 R C 2.343 178.568 176.300 -0.125 0.000 1.131 30 R CA 1.472 57.542 56.100 -0.049 0.000 0.955 30 R CB -0.425 29.790 30.300 -0.143 0.000 0.851 30 R HN 0.239 nan 8.270 nan 0.000 0.432 31 K N 0.521 120.731 120.400 -0.317 0.000 2.044 31 K HA -0.134 4.186 4.320 0.000 0.000 0.210 31 K C 1.972 178.532 176.600 -0.067 0.000 1.049 31 K CA 1.949 58.008 56.287 -0.379 0.000 0.927 31 K CB -0.756 31.324 32.500 -0.701 0.000 0.713 31 K HN 0.232 nan 8.250 nan 0.000 0.443 32 G N 0.005 108.876 108.800 0.117 0.000 2.404 32 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 32 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 32 G C 1.404 176.457 174.900 0.254 0.000 1.174 32 G CA 0.909 46.084 45.100 0.126 0.000 0.780 32 G HN 0.179 nan 8.290 nan 0.000 0.537 33 M N 1.091 120.882 119.600 0.319 0.000 2.132 33 M HA 0.025 4.505 4.480 0.000 0.000 0.263 33 M C 2.172 178.474 176.300 0.002 0.000 1.065 33 M CA 0.775 56.165 55.300 0.150 0.000 1.122 33 M CB -1.139 31.513 32.600 0.086 0.000 1.365 33 M HN 0.127 nan 8.290 nan 0.000 0.411 34 N N -0.222 118.467 118.700 -0.019 0.000 2.244 34 N HA -0.075 4.665 4.740 0.000 0.000 0.183 34 N C 1.657 177.120 175.510 -0.078 0.000 1.016 34 N CA 1.458 54.470 53.050 -0.063 0.000 0.866 34 N CB -0.415 38.018 38.487 -0.091 0.000 0.980 34 N HN 0.340 nan 8.380 nan 0.000 0.430 35 T N 1.380 115.902 114.554 -0.053 0.000 2.770 35 T HA -0.033 4.317 4.350 0.000 0.000 0.263 35 T C 1.917 176.537 174.700 -0.134 0.000 1.039 35 T CA 0.345 62.415 62.100 -0.049 0.000 1.142 35 T CB -0.272 68.664 68.868 0.112 0.000 0.868 35 T HN 0.056 nan 8.240 nan 0.000 0.435 36 L N 2.457 123.584 121.223 -0.161 0.000 2.131 36 L HA -0.026 4.314 4.340 0.000 0.000 0.210 36 L C 2.266 179.095 176.870 -0.068 0.000 1.092 36 L CA 1.445 56.144 54.840 -0.235 0.000 0.759 36 L CB -0.596 41.097 42.059 -0.610 0.000 0.903 36 L HN 0.279 nan 8.230 nan 0.000 0.435 37 V N -3.417 116.433 119.914 -0.106 0.000 3.573 37 V HA 0.270 4.390 4.120 0.000 0.000 0.270 37 V C 2.061 178.091 176.094 -0.107 0.000 1.221 37 V CA 0.766 63.022 62.300 -0.073 0.000 1.163 37 V CB -1.279 30.504 31.823 -0.067 0.000 0.847 37 V HN 0.360 nan 8.190 nan 0.000 0.468 38 G N -0.936 107.736 108.800 -0.213 0.000 2.572 38 G HA2 0.031 3.991 3.960 0.000 0.000 0.216 38 G HA3 0.031 3.991 3.960 0.000 0.000 0.216 38 G C 0.392 175.112 174.900 -0.301 0.000 1.133 38 G CA 0.093 45.027 45.100 -0.277 0.000 0.791 38 G HN 0.578 nan 8.290 nan 0.000 0.538 39 Y N -0.296 119.981 120.300 -0.038 0.000 2.334 39 Y HA 0.353 4.903 4.550 0.000 0.000 0.325 39 Y C 0.243 176.100 175.900 -0.072 0.000 1.308 39 Y CA -1.440 56.628 58.100 -0.053 0.000 1.389 39 Y CB 0.734 39.150 38.460 -0.074 0.000 1.328 39 Y HN -0.111 nan 8.280 nan 0.000 0.532 40 D N 2.193 122.662 120.400 0.117 0.000 2.631 40 D HA 0.366 5.006 4.640 0.000 0.000 0.227 40 D C -1.629 174.662 176.300 -0.016 0.000 1.146 40 D CA -0.021 53.996 54.000 0.027 0.000 1.009 40 D CB -1.040 39.765 40.800 0.009 0.000 1.057 40 D HN 0.460 nan 8.370 nan 0.000 0.509 41 L N -0.694 120.526 121.223 -0.005 0.000 2.866 41 L HA 0.500 4.840 4.340 0.000 0.000 0.262 41 L C -1.344 175.520 176.870 -0.010 0.000 0.986 41 L CA -1.233 53.581 54.840 -0.043 0.000 0.925 41 L CB 1.056 43.043 42.059 -0.119 0.000 1.484 41 L HN -0.243 nan 8.230 nan 0.000 0.414 42 V N 0.801 120.710 119.914 -0.008 0.000 2.407 42 V HA 0.569 4.689 4.120 0.000 0.000 0.278 42 V C -2.011 174.093 176.094 0.017 0.000 1.037 42 V CA -1.284 61.024 62.300 0.015 0.000 0.900 42 V CB 0.944 32.789 31.823 0.037 0.000 0.983 42 V HN 0.768 nan 8.190 nan 0.000 0.459 43 P HA 0.110 nan 4.420 nan 0.000 0.268 43 P C 0.077 177.408 177.300 0.052 0.000 1.204 43 P CA -0.140 62.975 63.100 0.026 0.000 0.768 43 P CB 0.402 32.093 31.700 -0.017 0.000 0.842 44 E N 4.474 124.720 120.200 0.078 0.000 2.467 44 E HA -0.079 4.271 4.350 0.000 0.000 0.264 44 E C -1.395 175.246 176.600 0.069 0.000 1.020 44 E CA -0.821 55.633 56.400 0.090 0.000 0.945 44 E CB -0.181 29.582 29.700 0.104 0.000 0.942 44 E HN 0.338 nan 8.360 nan 0.000 0.449 45 P HA -0.248 nan 4.420 nan 0.000 0.217 45 P C 1.208 178.516 177.300 0.013 0.000 1.148 45 P CA 2.037 65.140 63.100 0.005 0.000 0.834 45 P CB 0.094 31.770 31.700 -0.039 0.000 0.783 46 K N -0.571 119.857 120.400 0.046 0.000 2.211 46 K HA -0.065 4.255 4.320 0.000 0.000 0.203 46 K C 1.899 178.547 176.600 0.079 0.000 1.050 46 K CA 1.306 57.626 56.287 0.056 0.000 0.945 46 K CB -0.807 31.735 32.500 0.071 0.000 0.732 46 K HN 0.164 nan 8.250 nan 0.000 0.451 47 I N 1.051 121.679 120.570 0.097 0.000 2.277 47 I HA -0.189 3.981 4.170 0.000 0.000 0.243 47 I C 2.148 178.279 176.117 0.023 0.000 1.094 47 I CA 0.564 61.954 61.300 0.150 0.000 1.393 47 I CB -0.231 37.872 38.000 0.172 0.000 1.078 47 I HN 0.074 nan 8.210 nan 0.000 0.417 48 I N 1.011 121.560 120.570 -0.035 0.000 2.226 48 I HA -0.292 3.878 4.170 0.000 0.000 0.245 48 I C 2.302 178.346 176.117 -0.121 0.000 1.100 48 I CA 1.622 62.852 61.300 -0.117 0.000 1.374 48 I CB -1.433 36.520 38.000 -0.079 0.000 1.057 48 I HN 0.285 nan 8.210 nan 0.000 0.413 49 D N 1.151 121.515 120.400 -0.060 0.000 2.106 49 D HA -0.193 4.447 4.640 0.000 0.000 0.191 49 D C 2.184 178.463 176.300 -0.035 0.000 0.997 49 D CA 1.997 55.971 54.000 -0.042 0.000 0.834 49 D CB 0.060 40.852 40.800 -0.014 0.000 0.956 49 D HN 0.263 nan 8.370 nan 0.000 0.448 50 A N 0.222 123.046 122.820 0.008 0.000 1.933 50 A HA 0.045 4.365 4.320 0.000 0.000 0.218 50 A C 2.354 179.921 177.584 -0.029 0.000 1.175 50 A CA 2.348 54.425 52.037 0.067 0.000 0.628 50 A CB -0.954 18.172 19.000 0.210 0.000 0.814 50 A HN 0.352 nan 8.150 nan 0.000 0.444 51 A N -0.308 122.313 122.820 -0.331 0.000 1.897 51 A HA 0.052 4.372 4.320 0.000 0.000 0.215 51 A C 2.127 179.537 177.584 -0.291 0.000 1.181 51 A CA 1.298 52.903 52.037 -0.719 0.000 0.620 51 A CB -0.522 17.782 19.000 -1.159 0.000 0.821 51 A HN 0.459 nan 8.150 nan 0.000 0.443 52 L N -0.992 120.110 121.223 -0.200 0.000 2.083 52 L HA -0.170 4.170 4.340 0.000 0.000 0.209 52 L C 2.802 179.636 176.870 -0.059 0.000 1.083 52 L CA 1.318 56.085 54.840 -0.121 0.000 0.752 52 L CB -0.466 41.533 42.059 -0.099 0.000 0.899 52 L HN 0.356 nan 8.230 nan 0.000 0.433 53 R N -0.066 120.413 120.500 -0.034 0.000 2.115 53 R HA -0.072 4.268 4.340 0.000 0.000 0.230 53 R C 2.436 178.750 176.300 0.023 0.000 1.111 53 R CA 1.099 57.202 56.100 0.004 0.000 0.976 53 R CB -0.397 29.913 30.300 0.018 0.000 0.870 53 R HN 0.327 nan 8.270 nan 0.000 0.445 54 A N 0.729 123.569 122.820 0.033 0.000 1.898 54 A HA -0.159 4.161 4.320 0.000 0.000 0.216 54 A C 2.341 179.954 177.584 0.048 0.000 1.181 54 A CA 1.232 53.313 52.037 0.073 0.000 0.620 54 A CB -0.768 18.330 19.000 0.163 0.000 0.819 54 A HN 0.418 nan 8.150 nan 0.000 0.442 55 C N -1.141 118.165 119.300 0.009 0.000 2.413 55 C HA -0.101 4.359 4.460 0.000 0.000 0.276 55 C C 2.796 177.803 174.990 0.028 0.000 1.236 55 C CA 1.484 60.505 59.018 0.004 0.000 1.735 55 C CB -1.201 26.513 27.740 -0.044 0.000 2.031 55 C HN 0.735 nan 8.230 nan 0.000 0.474 56 R N 1.360 121.876 120.500 0.027 0.000 2.080 56 R HA -0.093 4.247 4.340 0.000 0.000 0.236 56 R C 2.315 178.641 176.300 0.044 0.000 1.137 56 R CA 1.715 57.840 56.100 0.043 0.000 0.943 56 R CB -0.612 29.710 30.300 0.036 0.000 0.846 56 R HN 0.489 nan 8.270 nan 0.000 0.431 57 R N -0.213 120.311 120.500 0.040 0.000 2.152 57 R HA -0.063 4.277 4.340 0.000 0.000 0.232 57 R C 1.677 178.003 176.300 0.044 0.000 1.117 57 R CA 1.302 57.425 56.100 0.039 0.000 0.981 57 R CB -0.250 30.073 30.300 0.040 0.000 0.870 57 R HN 0.279 nan 8.270 nan 0.000 0.451 58 L N 0.806 122.059 121.223 0.050 0.000 2.628 58 L HA 0.112 4.452 4.340 0.000 0.000 0.229 58 L C -0.238 176.665 176.870 0.055 0.000 1.137 58 L CA -0.178 54.695 54.840 0.054 0.000 0.909 58 L CB -0.018 42.079 42.059 0.064 0.000 1.137 58 L HN 0.159 nan 8.230 nan 0.000 0.470 59 N N 1.155 119.889 118.700 0.056 0.000 2.727 59 N HA -0.225 4.515 4.740 0.000 0.000 0.249 59 N C -0.251 175.308 175.510 0.082 0.000 1.048 59 N CA 0.969 54.058 53.050 0.065 0.000 0.714 59 N CB -1.111 37.408 38.487 0.053 0.000 0.959 59 N HN 0.340 nan 8.380 nan 0.000 0.544 60 D N -0.360 120.089 120.400 0.082 0.000 2.404 60 D HA 0.190 4.830 4.640 0.000 0.000 0.267 60 D C 0.658 177.008 176.300 0.083 0.000 1.194 60 D CA -0.686 53.363 54.000 0.082 0.000 0.910 60 D CB -0.230 40.599 40.800 0.049 0.000 1.090 60 D HN 0.071 nan 8.370 nan 0.000 0.511 61 F N 3.498 123.452 119.950 0.007 0.000 2.134 61 F HA -0.058 4.469 4.527 0.000 0.000 0.299 61 F C 1.908 177.709 175.800 0.001 0.000 1.097 61 F CA 1.819 59.820 58.000 0.003 0.000 1.264 61 F CB 0.022 39.024 39.000 0.003 0.000 1.001 61 F HN 0.368 nan 8.300 nan 0.000 0.479 62 A N -0.496 122.318 122.820 -0.011 0.000 1.902 62 A HA -0.158 4.162 4.320 0.000 0.000 0.217 62 A C 2.359 179.829 177.584 -0.190 0.000 1.181 62 A CA 1.962 53.936 52.037 -0.106 0.000 0.623 62 A CB -1.303 17.728 19.000 0.053 0.000 0.818 62 A HN 0.427 nan 8.150 nan 0.000 0.443 63 S N -0.145 115.485 115.700 -0.117 0.000 2.399 63 S HA -0.056 4.414 4.470 0.000 0.000 0.231 63 S C 2.240 176.738 174.600 -0.169 0.000 1.022 63 S CA 1.100 59.236 58.200 -0.106 0.000 0.983 63 S CB -0.428 62.740 63.200 -0.054 0.000 0.803 63 S HN 0.796 nan 8.310 nan 0.000 0.480 64 A N 1.162 123.834 122.820 -0.246 0.000 1.902 64 A HA -0.067 4.253 4.320 0.000 0.000 0.217 64 A C 2.320 179.732 177.584 -0.286 0.000 1.181 64 A CA 1.623 53.501 52.037 -0.264 0.000 0.623 64 A CB -0.884 17.942 19.000 -0.290 0.000 0.818 64 A HN 0.362 nan 8.150 nan 0.000 0.443 65 V N -0.082 119.583 119.914 -0.416 0.000 2.343 65 V HA -0.230 3.889 4.120 0.000 0.000 0.247 65 V C 2.637 178.637 176.094 -0.156 0.000 1.051 65 V CA 2.316 64.440 62.300 -0.295 0.000 1.036 65 V CB -0.850 30.773 31.823 -0.334 0.000 0.654 65 V HN 0.613 nan 8.190 nan 0.000 0.451 66 R N 0.400 120.812 120.500 -0.147 0.000 2.096 66 R HA -0.054 4.286 4.340 0.000 0.000 0.235 66 R C 2.001 178.249 176.300 -0.086 0.000 1.127 66 R CA 1.548 57.591 56.100 -0.095 0.000 0.968 66 R CB -0.652 29.599 30.300 -0.082 0.000 0.861 66 R HN 0.525 nan 8.270 nan 0.000 0.440 67 I N 0.040 120.549 120.570 -0.103 0.000 2.226 67 I HA -0.304 3.866 4.170 0.000 0.000 0.245 67 I C 1.943 178.026 176.117 -0.056 0.000 1.100 67 I CA 1.238 62.480 61.300 -0.096 0.000 1.374 67 I CB -0.236 37.682 38.000 -0.136 0.000 1.057 67 I HN 0.185 nan 8.210 nan 0.000 0.413 68 L N 0.118 121.318 121.223 -0.038 0.000 2.056 68 L HA -0.198 4.142 4.340 0.000 0.000 0.207 68 L C 2.501 179.411 176.870 0.067 0.000 1.078 68 L CA 1.414 56.293 54.840 0.065 0.000 0.749 68 L CB -0.633 41.474 42.059 0.080 0.000 0.901 68 L HN 0.269 nan 8.230 nan 0.000 0.433 69 E N -0.419 119.763 120.200 -0.029 0.000 2.085 69 E HA -0.250 4.100 4.350 0.000 0.000 0.194 69 E C 2.242 178.780 176.600 -0.102 0.000 0.994 69 E CA 1.422 57.762 56.400 -0.100 0.000 0.801 69 E CB -0.141 29.508 29.700 -0.084 0.000 0.743 69 E HN 0.240 nan 8.360 nan 0.000 0.453 70 V N 0.454 120.329 119.914 -0.065 0.000 2.548 70 V HA -0.160 3.960 4.120 0.000 0.000 0.249 70 V C 2.111 178.182 176.094 -0.038 0.000 1.055 70 V CA 0.962 63.227 62.300 -0.058 0.000 1.065 70 V CB 0.160 31.950 31.823 -0.055 0.000 0.681 70 V HN 0.094 nan 8.190 nan 0.000 0.462 71 V N 0.197 120.109 119.914 -0.004 0.000 2.343 71 V HA -0.281 3.839 4.120 0.000 0.000 0.247 71 V C 2.401 178.526 176.094 0.051 0.000 1.051 71 V CA 2.550 64.880 62.300 0.051 0.000 1.036 71 V CB -0.681 31.219 31.823 0.129 0.000 0.654 71 V HN 0.602 nan 8.190 nan 0.000 0.451 72 K N 0.114 120.475 120.400 -0.065 0.000 2.026 72 K HA -0.265 4.055 4.320 0.000 0.000 0.208 72 K C 1.939 178.456 176.600 -0.138 0.000 1.048 72 K CA 2.212 58.337 56.287 -0.270 0.000 0.929 72 K CB -0.299 31.721 32.500 -0.800 0.000 0.713 72 K HN 0.513 nan 8.250 nan 0.000 0.439 73 D N 0.265 120.592 120.400 -0.122 0.000 2.117 73 D HA -0.143 4.497 4.640 0.000 0.000 0.197 73 D C 1.648 177.925 176.300 -0.038 0.000 0.987 73 D CA 1.159 55.112 54.000 -0.080 0.000 0.829 73 D CB 0.213 40.969 40.800 -0.074 0.000 0.961 73 D HN 0.021 nan 8.370 nan 0.000 0.460 74 K N 0.006 120.394 120.400 -0.021 0.000 2.360 74 K HA -0.031 4.289 4.320 0.000 0.000 0.201 74 K C 1.719 178.335 176.600 0.028 0.000 1.046 74 K CA 0.792 57.079 56.287 -0.000 0.000 0.940 74 K CB -0.216 32.285 32.500 0.002 0.000 0.748 74 K HN 0.217 nan 8.250 nan 0.000 0.465 75 A N 0.484 123.329 122.820 0.041 0.000 2.123 75 A HA 0.199 4.519 4.320 0.000 0.000 0.214 75 A C 1.420 179.065 177.584 0.101 0.000 1.152 75 A CA 1.218 53.311 52.037 0.093 0.000 0.728 75 A CB -0.386 18.680 19.000 0.109 0.000 0.814 75 A HN 0.359 nan 8.150 nan 0.000 0.464 76 G N 0.515 109.333 108.800 0.031 0.000 2.651 76 G HA2 -0.346 3.614 3.960 0.000 0.000 0.315 76 G HA3 -0.346 3.614 3.960 0.000 0.000 0.315 76 G C -0.681 174.192 174.900 -0.045 0.000 1.258 76 G CA 0.582 45.678 45.100 -0.008 0.000 1.002 76 G HN 0.503 nan 8.290 nan 0.000 0.551 77 P HA 0.152 nan 4.420 nan 0.000 0.249 77 P C 0.106 177.265 177.300 -0.235 0.000 1.229 77 P CA 0.493 63.480 63.100 -0.189 0.000 0.788 77 P CB 0.022 31.573 31.700 -0.249 0.000 1.072 78 H N 1.442 120.513 119.070 0.002 0.000 3.045 78 H HA 0.174 4.730 4.556 -0.000 0.000 0.254 78 H C 1.191 176.535 175.328 0.027 0.000 1.747 78 H CA 0.090 56.144 56.048 0.010 0.000 1.444 78 H CB 0.260 30.026 29.762 0.006 0.000 1.778 78 H HN 0.194 nan 8.280 nan 0.000 0.544 79 K N 1.136 121.585 120.400 0.082 0.000 2.360 79 K HA -0.135 4.185 4.320 0.000 0.000 0.201 79 K C 1.784 178.454 176.600 0.116 0.000 1.046 79 K CA 0.920 57.255 56.287 0.081 0.000 0.940 79 K CB 0.338 32.864 32.500 0.044 0.000 0.748 79 K HN 0.568 nan 8.250 nan 0.000 0.465 80 E N 1.234 121.504 120.200 0.117 0.000 2.371 80 E HA -0.098 4.252 4.350 0.000 0.000 0.194 80 E C 1.687 178.367 176.600 0.134 0.000 1.012 80 E CA 0.628 57.092 56.400 0.107 0.000 0.860 80 E CB -0.175 29.568 29.700 0.071 0.000 0.811 80 E HN 0.348 nan 8.360 nan 0.000 0.502 81 I N 0.216 120.878 120.570 0.154 0.000 2.233 81 I HA -0.203 3.967 4.170 0.000 0.000 0.243 81 I C 2.618 178.874 176.117 0.233 0.000 1.093 81 I CA 1.211 62.613 61.300 0.170 0.000 1.380 81 I CB -0.486 37.594 38.000 0.133 0.000 1.067 81 I HN 0.017 nan 8.210 nan 0.000 0.413 82 Y N 2.772 123.121 120.300 0.082 0.000 2.114 82 Y HA -0.184 4.366 4.550 -0.000 0.000 0.284 82 Y C -0.533 175.397 175.900 0.050 0.000 1.143 82 Y CA 1.817 59.949 58.100 0.054 0.000 1.135 82 Y CB -1.425 37.052 38.460 0.029 0.000 0.980 82 Y HN 0.088 nan 8.280 nan 0.000 0.499 83 P HA -0.241 nan 4.420 nan 0.000 0.217 83 P C 1.083 178.340 177.300 -0.072 0.000 1.148 83 P CA 1.886 64.941 63.100 -0.074 0.000 0.828 83 P CB -0.421 31.306 31.700 0.045 0.000 0.783 84 Y N 0.251 120.508 120.300 -0.072 0.000 2.163 84 Y HA -0.161 4.389 4.550 0.000 0.000 0.288 84 Y C 2.081 177.926 175.900 -0.092 0.000 1.136 84 Y CA 1.325 59.389 58.100 -0.060 0.000 1.147 84 Y CB -0.933 37.511 38.460 -0.026 0.000 0.987 84 Y HN -0.291 nan 8.280 nan 0.000 0.509 85 V N 0.411 120.216 119.914 -0.182 0.000 2.427 85 V HA -0.280 3.840 4.120 0.000 0.000 0.248 85 V C 2.355 178.246 176.094 -0.340 0.000 1.051 85 V CA 1.545 63.693 62.300 -0.254 0.000 1.048 85 V CB -0.589 31.207 31.823 -0.046 0.000 0.666 85 V HN 0.425 nan 8.190 nan 0.000 0.456 86 I N 0.028 120.349 120.570 -0.414 0.000 2.252 86 I HA -0.254 3.916 4.170 0.000 0.000 0.245 86 I C 2.530 178.478 176.117 -0.282 0.000 1.102 86 I CA 1.652 62.720 61.300 -0.387 0.000 1.385 86 I CB -1.271 36.415 38.000 -0.523 0.000 1.064 86 I HN 0.485 nan 8.210 nan 0.000 0.414 87 Q N 1.142 120.771 119.800 -0.286 0.000 2.029 87 Q HA -0.259 4.081 4.340 0.000 0.000 0.209 87 Q C 1.908 177.746 176.000 -0.269 0.000 0.999 87 Q CA 2.169 57.827 55.803 -0.242 0.000 0.857 87 Q CB 0.001 28.596 28.738 -0.238 0.000 0.926 87 Q HN 0.409 nan 8.270 nan 0.000 0.415 88 E N 0.209 120.165 120.200 -0.408 0.000 2.204 88 E HA -0.128 4.222 4.350 0.000 0.000 0.195 88 E C 1.971 178.451 176.600 -0.201 0.000 0.990 88 E CA 0.786 56.987 56.400 -0.333 0.000 0.821 88 E CB -0.036 29.393 29.700 -0.451 0.000 0.750 88 E HN 0.490 nan 8.360 nan 0.000 0.477 89 L N -0.116 120.992 121.223 -0.192 0.000 2.529 89 L HA 0.094 4.434 4.340 0.000 0.000 0.223 89 L C 2.320 179.128 176.870 -0.102 0.000 1.113 89 L CA -0.079 54.683 54.840 -0.131 0.000 0.861 89 L CB -0.012 41.969 42.059 -0.130 0.000 1.012 89 L HN -0.039 nan 8.230 nan 0.000 0.461 90 R N 1.002 121.436 120.500 -0.110 0.000 2.140 90 R HA -0.199 4.141 4.340 0.000 0.000 0.250 90 R C -0.620 175.648 176.300 -0.053 0.000 1.150 90 R CA 2.121 58.173 56.100 -0.080 0.000 0.966 90 R CB -1.306 28.944 30.300 -0.085 0.000 0.869 90 R HN 0.224 nan 8.270 nan 0.000 0.445 91 P HA -0.063 nan 4.420 nan 0.000 0.217 91 P C 0.892 178.176 177.300 -0.026 0.000 1.150 91 P CA 1.514 64.594 63.100 -0.032 0.000 0.832 91 P CB 0.033 31.715 31.700 -0.030 0.000 0.787 92 T N -0.442 114.093 114.554 -0.033 0.000 2.821 92 T HA -0.052 4.298 4.350 0.000 0.000 0.267 92 T C 1.701 176.390 174.700 -0.017 0.000 1.046 92 T CA 0.949 63.034 62.100 -0.024 0.000 1.139 92 T CB -0.805 68.044 68.868 -0.033 0.000 0.871 92 T HN 0.032 nan 8.240 nan 0.000 0.454 93 L N 0.921 122.129 121.223 -0.025 0.000 2.017 93 L HA -0.133 4.207 4.340 0.000 0.000 0.208 93 L C 2.390 179.265 176.870 0.008 0.000 1.073 93 L CA 1.553 56.386 54.840 -0.011 0.000 0.745 93 L CB -0.762 41.281 42.059 -0.026 0.000 0.894 93 L HN 0.367 nan 8.230 nan 0.000 0.432 94 N N -0.332 118.366 118.700 -0.003 0.000 2.043 94 N HA -0.261 4.479 4.740 0.000 0.000 0.193 94 N C 1.833 177.347 175.510 0.007 0.000 1.037 94 N CA 1.327 54.378 53.050 0.002 0.000 0.851 94 N CB -0.123 38.360 38.487 -0.007 0.000 1.027 94 N HN 0.340 nan 8.380 nan 0.000 0.422 95 E N 1.112 121.314 120.200 0.003 0.000 2.058 95 E HA -0.182 4.168 4.350 0.000 0.000 0.194 95 E C 1.639 178.249 176.600 0.016 0.000 0.997 95 E CA 1.002 57.406 56.400 0.006 0.000 0.801 95 E CB 0.022 29.724 29.700 0.003 0.000 0.746 95 E HN 0.369 nan 8.360 nan 0.000 0.450 96 L N -0.842 120.394 121.223 0.023 0.000 2.509 96 L HA 0.186 4.526 4.340 0.000 0.000 0.222 96 L C 1.412 178.321 176.870 0.065 0.000 1.123 96 L CA 0.377 55.242 54.840 0.041 0.000 0.856 96 L CB 0.170 42.252 42.059 0.039 0.000 0.985 96 L HN 0.405 nan 8.230 nan 0.000 0.456 97 G N 1.507 110.342 108.800 0.059 0.000 2.176 97 G HA2 -0.289 3.671 3.960 0.000 0.000 0.252 97 G HA3 -0.289 3.671 3.960 0.000 0.000 0.252 97 G C 0.141 175.139 174.900 0.163 0.000 1.024 97 G CA -0.162 44.982 45.100 0.074 0.000 0.755 97 G HN 0.317 nan 8.290 nan 0.000 0.507 98 I N 1.850 122.518 120.570 0.163 0.000 2.436 98 I HA 0.218 4.388 4.170 0.000 0.000 0.289 98 I C 0.861 177.084 176.117 0.176 0.000 1.083 98 I CA -0.050 61.382 61.300 0.219 0.000 1.372 98 I CB 0.992 39.021 38.000 0.048 0.000 1.408 98 I HN 0.104 nan 8.210 nan 0.000 0.516 99 S N 4.281 120.155 115.700 0.289 0.000 2.565 99 S HA 0.235 4.705 4.470 0.000 0.000 0.274 99 S C 0.492 175.160 174.600 0.113 0.000 1.309 99 S CA -0.853 57.456 58.200 0.182 0.000 1.043 99 S CB 1.009 64.338 63.200 0.215 0.000 0.939 99 S HN 0.762 nan 8.310 nan 0.000 0.504 100 T N 0.930 115.527 114.554 0.072 0.000 2.813 100 T HA 0.220 4.570 4.350 0.000 0.000 0.297 100 T C -2.049 172.698 174.700 0.079 0.000 1.036 100 T CA -1.514 60.625 62.100 0.065 0.000 1.044 100 T CB 0.068 68.980 68.868 0.074 0.000 0.993 100 T HN 0.186 nan 8.240 nan 0.000 0.535 101 P HA -0.098 nan 4.420 nan 0.000 0.216 101 P C 1.272 178.608 177.300 0.060 0.000 1.150 101 P CA 1.104 64.235 63.100 0.052 0.000 0.843 101 P CB 0.044 31.757 31.700 0.022 0.000 0.787 102 E N -0.118 120.132 120.200 0.084 0.000 2.051 102 E HA -0.181 4.169 4.350 0.000 0.000 0.192 102 E C 1.956 178.590 176.600 0.056 0.000 0.991 102 E CA 1.210 57.652 56.400 0.069 0.000 0.799 102 E CB -0.892 28.866 29.700 0.096 0.000 0.748 102 E HN 0.394 nan 8.360 nan 0.000 0.449 103 E N 0.033 120.270 120.200 0.061 0.000 2.209 103 E HA -0.149 4.201 4.350 0.000 0.000 0.196 103 E C 1.563 178.197 176.600 0.057 0.000 0.993 103 E CA 0.709 57.142 56.400 0.054 0.000 0.819 103 E CB -0.081 29.654 29.700 0.059 0.000 0.745 103 E HN 0.245 nan 8.360 nan 0.000 0.477 104 L N -0.773 120.492 121.223 0.070 0.000 2.591 104 L HA 0.146 4.486 4.340 0.000 0.000 0.228 104 L C 1.451 178.351 176.870 0.049 0.000 1.133 104 L CA 0.319 55.202 54.840 0.072 0.000 0.880 104 L CB 0.060 42.183 42.059 0.107 0.000 1.033 104 L HN 0.295 nan 8.230 nan 0.000 0.450 105 G N 0.335 109.158 108.800 0.039 0.000 2.162 105 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 105 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 105 G C 0.761 175.674 174.900 0.021 0.000 0.976 105 G CA 0.353 45.469 45.100 0.027 0.000 0.655 105 G HN 0.348 nan 8.290 nan 0.000 0.533 106 L N 1.057 122.295 121.223 0.024 0.000 2.599 106 L HA 0.169 4.509 4.340 0.000 0.000 0.230 106 L C 2.079 178.945 176.870 -0.006 0.000 1.141 106 L CA 0.949 55.796 54.840 0.012 0.000 0.877 106 L CB -0.065 42.004 42.059 0.017 0.000 1.009 106 L HN 0.417 nan 8.230 nan 0.000 0.447 107 D N 0.481 120.878 120.400 -0.005 0.000 2.339 107 D HA -0.064 4.576 4.640 0.000 0.000 0.217 107 D C 0.519 176.810 176.300 -0.016 0.000 1.050 107 D CA -0.088 53.899 54.000 -0.022 0.000 0.856 107 D CB 0.083 40.872 40.800 -0.018 0.000 0.922 107 D HN 0.306 nan 8.370 nan 0.000 0.518 108 K N 1.264 121.660 120.400 -0.007 0.000 2.201 108 K HA 0.387 4.707 4.320 0.000 0.000 0.278 108 K C 0.741 177.335 176.600 -0.009 0.000 1.027 108 K CA -0.887 55.396 56.287 -0.006 0.000 0.909 108 K CB 2.386 34.886 32.500 -0.000 0.000 1.062 108 K HN -0.056 nan 8.250 nan 0.000 0.465 109 V N 0.000 119.907 119.914 -0.012 0.000 2.409 109 V HA 0.000 4.120 4.120 0.000 0.000 0.244 109 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 109 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556