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 3abk_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 0.000 175.340 175.328 0.020 0.000 0.993 5 H CA 0.000 56.062 56.048 0.023 0.000 1.023 5 H CB 0.000 29.770 29.762 0.013 0.000 1.292 6 E N 0.268 120.539 120.200 0.118 0.000 2.423 6 E HA 0.423 4.773 4.350 -0.000 0.000 0.269 6 E C -0.313 176.329 176.600 0.071 0.000 0.948 6 E CA -0.990 55.456 56.400 0.076 0.000 0.802 6 E CB 2.278 32.019 29.700 0.069 0.000 1.339 6 E HN 0.471 nan 8.360 nan 0.000 0.445 7 T N -1.024 113.568 114.554 0.063 0.000 2.802 7 T HA 0.023 4.373 4.350 -0.000 0.000 0.305 7 T C 0.516 175.268 174.700 0.087 0.000 1.053 7 T CA -0.015 62.119 62.100 0.056 0.000 1.058 7 T CB 0.506 69.401 68.868 0.046 0.000 0.988 7 T HN 0.394 nan 8.240 nan 0.000 0.539 8 D N 1.245 121.681 120.400 0.060 0.000 2.133 8 D HA -0.094 4.546 4.640 -0.000 0.000 0.195 8 D C 1.979 178.379 176.300 0.167 0.000 0.997 8 D CA 1.532 55.587 54.000 0.093 0.000 0.840 8 D CB -0.197 40.630 40.800 0.046 0.000 0.947 8 D HN 0.743 nan 8.370 nan 0.000 0.452 9 E N 0.754 121.023 120.200 0.114 0.000 2.077 9 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 9 E C 2.048 178.719 176.600 0.118 0.000 0.989 9 E CA 0.858 57.321 56.400 0.106 0.000 0.800 9 E CB -0.212 29.529 29.700 0.069 0.000 0.746 9 E HN 0.431 nan 8.360 nan 0.000 0.452 10 E N -0.338 119.930 120.200 0.113 0.000 2.072 10 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 10 E C 1.781 178.454 176.600 0.122 0.000 0.985 10 E CA 0.725 57.179 56.400 0.090 0.000 0.801 10 E CB -0.215 29.527 29.700 0.070 0.000 0.750 10 E HN 0.227 nan 8.360 nan 0.000 0.452 11 F N 2.408 122.384 119.950 0.043 0.000 2.069 11 F HA -0.248 4.279 4.527 0.000 0.000 0.298 11 F C 1.685 177.609 175.800 0.205 0.000 1.113 11 F CA 1.748 59.805 58.000 0.094 0.000 1.214 11 F CB -0.060 38.978 39.000 0.064 0.000 0.978 11 F HN -0.098 nan 8.300 nan 0.000 0.474 12 D N 0.637 121.201 120.400 0.273 0.000 2.123 12 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 12 D C 2.347 178.717 176.300 0.115 0.000 0.992 12 D CA 1.559 55.676 54.000 0.194 0.000 0.833 12 D CB -0.732 40.197 40.800 0.215 0.000 0.954 12 D HN 0.425 nan 8.370 nan 0.000 0.455 13 A N 0.834 123.700 122.820 0.077 0.000 1.898 13 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 13 A C 2.158 179.735 177.584 -0.011 0.000 1.181 13 A CA 1.037 53.101 52.037 0.045 0.000 0.620 13 A CB -0.397 18.623 19.000 0.033 0.000 0.819 13 A HN 0.041 nan 8.150 nan 0.000 0.442 14 R N -1.350 119.094 120.500 -0.094 0.000 2.113 14 R HA -0.242 4.098 4.340 -0.000 0.000 0.244 14 R C 1.954 178.060 176.300 -0.324 0.000 1.142 14 R CA 2.315 58.261 56.100 -0.255 0.000 0.953 14 R CB -0.371 29.688 30.300 -0.401 0.000 0.860 14 R HN 0.749 nan 8.270 nan 0.000 0.438 15 W N -0.638 120.539 121.300 -0.206 0.000 2.480 15 W HA -0.043 4.617 4.660 -0.000 0.000 0.299 15 W C 2.264 178.807 176.519 0.040 0.000 1.187 15 W CA 0.207 57.440 57.345 -0.186 0.000 1.347 15 W CB -0.412 28.890 29.460 -0.263 0.000 1.121 15 W HN -0.175 nan 8.180 nan 0.000 0.533 16 V N 0.422 120.520 119.914 0.306 0.000 2.277 16 V HA -0.411 3.709 4.120 -0.000 0.000 0.253 16 V C 2.037 178.243 176.094 0.187 0.000 1.067 16 V CA 2.559 65.014 62.300 0.257 0.000 1.047 16 V CB -1.418 30.503 31.823 0.163 0.000 0.649 16 V HN 0.220 nan 8.190 nan 0.000 0.447 17 T N -1.653 112.950 114.554 0.081 0.000 2.777 17 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 17 T C 1.635 176.330 174.700 -0.009 0.000 1.040 17 T CA 1.748 63.861 62.100 0.021 0.000 1.141 17 T CB -0.351 68.496 68.868 -0.034 0.000 0.868 17 T HN 0.590 nan 8.240 nan 0.000 0.444 18 Y N 1.049 121.235 120.300 -0.191 0.000 2.040 18 Y HA -0.259 4.291 4.550 0.000 0.000 0.275 18 Y C 1.801 177.579 175.900 -0.204 0.000 1.171 18 Y CA 1.651 59.558 58.100 -0.321 0.000 1.123 18 Y CB -0.564 37.502 38.460 -0.656 0.000 0.963 18 Y HN 0.244 nan 8.280 nan 0.000 0.493 19 F N -0.264 119.863 119.950 0.295 0.000 2.502 19 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 19 F C 1.856 177.689 175.800 0.056 0.000 1.111 19 F CA 0.602 58.722 58.000 0.199 0.000 1.445 19 F CB -0.210 38.942 39.000 0.253 0.000 1.081 19 F HN 0.114 nan 8.300 nan 0.000 0.558 20 N N 0.499 119.311 118.700 0.186 0.000 2.463 20 N HA -0.075 4.665 4.740 -0.000 0.000 0.181 20 N C 0.501 176.031 175.510 0.034 0.000 1.078 20 N CA 0.267 53.379 53.050 0.105 0.000 0.902 20 N CB -0.099 38.436 38.487 0.081 0.000 0.970 20 N HN 0.095 nan 8.380 nan 0.000 0.451 21 K N 2.122 122.506 120.400 -0.028 0.000 2.473 21 K HA -0.068 4.252 4.320 -0.000 0.000 0.277 21 K C -1.653 174.932 176.600 -0.024 0.000 1.052 21 K CA -0.820 55.429 56.287 -0.063 0.000 1.114 21 K CB 0.979 33.389 32.500 -0.149 0.000 0.869 21 K HN -0.033 nan 8.250 nan 0.000 0.481 22 P HA -0.148 nan 4.420 nan 0.000 0.215 22 P C 0.045 177.347 177.300 0.002 0.000 1.157 22 P CA 1.235 64.336 63.100 0.002 0.000 0.863 22 P CB 0.082 31.783 31.700 0.001 0.000 0.787 23 D N -0.659 119.734 120.400 -0.010 0.000 2.434 23 D HA 0.014 4.654 4.640 -0.000 0.000 0.232 23 D C 0.649 176.944 176.300 -0.007 0.000 1.166 23 D CA -0.623 53.375 54.000 -0.004 0.000 0.830 23 D CB -1.316 39.479 40.800 -0.009 0.000 0.960 23 D HN 0.182 nan 8.370 nan 0.000 0.497 24 I N 2.069 122.629 120.570 -0.016 0.000 2.906 24 I HA -0.144 4.026 4.170 -0.000 0.000 0.302 24 I C 0.233 176.376 176.117 0.043 0.000 1.220 24 I CA 0.169 61.459 61.300 -0.017 0.000 1.441 24 I CB 0.380 38.375 38.000 -0.009 0.000 1.336 24 I HN 0.067 nan 8.210 nan 0.000 0.565 25 D N 6.108 126.552 120.400 0.074 0.000 2.529 25 D HA 0.337 4.977 4.640 -0.000 0.000 0.273 25 D C 0.669 177.066 176.300 0.161 0.000 1.197 25 D CA -0.053 54.013 54.000 0.110 0.000 1.070 25 D CB 0.963 41.825 40.800 0.104 0.000 1.134 25 D HN 0.494 nan 8.370 nan 0.000 0.590 26 A N -0.730 122.189 122.820 0.165 0.000 1.929 26 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 26 A C 1.974 179.679 177.584 0.202 0.000 1.176 26 A CA 1.093 53.224 52.037 0.156 0.000 0.628 26 A CB -1.434 17.645 19.000 0.131 0.000 0.816 26 A HN 0.740 nan 8.150 nan 0.000 0.444 27 W N 1.017 122.358 121.300 0.068 0.000 2.338 27 W HA -0.192 4.468 4.660 0.000 0.000 0.304 27 W C 1.963 178.552 176.519 0.117 0.000 1.212 27 W CA 2.062 59.453 57.345 0.077 0.000 1.264 27 W CB 0.033 29.527 29.460 0.055 0.000 1.142 27 W HN 0.466 nan 8.180 nan 0.000 0.512 28 E N -0.235 120.245 120.200 0.467 0.000 2.152 28 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 28 E C 1.991 178.790 176.600 0.332 0.000 0.983 28 E CA 1.084 57.722 56.400 0.396 0.000 0.818 28 E CB -0.488 29.388 29.700 0.294 0.000 0.758 28 E HN 0.215 nan 8.360 nan 0.000 0.467 29 L N 1.597 122.988 121.223 0.281 0.000 1.970 29 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 29 L C 2.147 179.156 176.870 0.231 0.000 1.071 29 L CA 1.852 56.896 54.840 0.340 0.000 0.751 29 L CB -0.207 41.975 42.059 0.205 0.000 0.889 29 L HN -0.053 nan 8.230 nan 0.000 0.432 30 R N -0.535 119.989 120.500 0.040 0.000 2.081 30 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 30 R C 2.336 178.528 176.300 -0.180 0.000 1.131 30 R CA 1.553 57.603 56.100 -0.084 0.000 0.960 30 R CB -0.458 29.743 30.300 -0.166 0.000 0.856 30 R HN 0.266 nan 8.270 nan 0.000 0.436 31 K N 0.625 120.797 120.400 -0.380 0.000 2.097 31 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 31 K C 2.020 178.557 176.600 -0.106 0.000 1.049 31 K CA 1.685 57.728 56.287 -0.406 0.000 0.933 31 K CB -0.551 31.508 32.500 -0.736 0.000 0.717 31 K HN 0.218 nan 8.250 nan 0.000 0.442 32 G N 0.357 109.199 108.800 0.070 0.000 2.404 32 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.215 32 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.215 32 G C 1.404 176.400 174.900 0.160 0.000 1.174 32 G CA 0.898 46.035 45.100 0.062 0.000 0.780 32 G HN 0.167 nan 8.290 nan 0.000 0.537 33 M N 1.091 120.828 119.600 0.227 0.000 2.099 33 M HA 0.005 4.485 4.480 -0.000 0.000 0.262 33 M C 2.266 178.532 176.300 -0.055 0.000 1.067 33 M CA 0.847 56.198 55.300 0.085 0.000 1.124 33 M CB -1.233 31.385 32.600 0.029 0.000 1.353 33 M HN 0.132 nan 8.290 nan 0.000 0.410 34 N N -0.078 118.581 118.700 -0.069 0.000 2.223 34 N HA -0.094 4.646 4.740 -0.000 0.000 0.185 34 N C 1.660 177.088 175.510 -0.137 0.000 1.016 34 N CA 1.587 54.573 53.050 -0.106 0.000 0.863 34 N CB -0.485 37.931 38.487 -0.117 0.000 0.983 34 N HN 0.366 nan 8.380 nan 0.000 0.429 35 T N 1.256 115.733 114.554 -0.129 0.000 2.894 35 T HA 0.022 4.372 4.350 -0.000 0.000 0.258 35 T C 1.950 176.437 174.700 -0.354 0.000 1.043 35 T CA 0.079 62.080 62.100 -0.166 0.000 1.141 35 T CB -0.220 68.649 68.868 0.001 0.000 0.873 35 T HN 0.046 nan 8.240 nan 0.000 0.449 36 L N 2.656 123.659 121.223 -0.367 0.000 2.013 36 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 36 L C 2.436 179.133 176.870 -0.289 0.000 1.073 36 L CA 1.745 56.290 54.840 -0.492 0.000 0.753 36 L CB -0.798 40.838 42.059 -0.704 0.000 0.890 36 L HN 0.278 nan 8.230 nan 0.000 0.432 37 V N -2.512 117.271 119.914 -0.219 0.000 3.444 37 V HA 0.108 4.228 4.120 -0.000 0.000 0.271 37 V C 2.102 178.102 176.094 -0.156 0.000 1.188 37 V CA 1.101 63.316 62.300 -0.141 0.000 1.168 37 V CB -1.633 30.126 31.823 -0.107 0.000 0.810 37 V HN 0.437 nan 8.190 nan 0.000 0.500 38 G N -1.165 107.466 108.800 -0.282 0.000 2.534 38 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.217 38 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.217 38 G C 0.375 175.155 174.900 -0.199 0.000 1.128 38 G CA 0.156 45.097 45.100 -0.265 0.000 0.784 38 G HN 0.582 nan 8.290 nan 0.000 0.542 39 Y N -0.211 120.086 120.300 -0.005 0.000 2.326 39 Y HA 0.355 4.905 4.550 0.000 0.000 0.324 39 Y C 0.175 176.052 175.900 -0.037 0.000 1.291 39 Y CA -2.093 56.001 58.100 -0.010 0.000 1.348 39 Y CB 0.790 39.249 38.460 -0.001 0.000 1.294 39 Y HN -0.088 nan 8.280 nan 0.000 0.525 40 D N 2.426 122.908 120.400 0.136 0.000 2.619 40 D HA 0.353 4.993 4.640 -0.000 0.000 0.224 40 D C -1.504 174.795 176.300 -0.002 0.000 1.133 40 D CA 0.043 54.067 54.000 0.040 0.000 1.017 40 D CB -1.121 39.687 40.800 0.013 0.000 1.077 40 D HN 0.458 nan 8.370 nan 0.000 0.503 41 L N -0.957 120.278 121.223 0.020 0.000 2.710 41 L HA 0.558 4.898 4.340 -0.000 0.000 0.260 41 L C -1.140 175.743 176.870 0.022 0.000 0.993 41 L CA -1.289 53.546 54.840 -0.008 0.000 0.877 41 L CB 1.316 43.347 42.059 -0.047 0.000 1.461 41 L HN -0.262 nan 8.230 nan 0.000 0.413 42 V N 0.906 120.830 119.914 0.017 0.000 2.432 42 V HA 0.476 4.596 4.120 -0.000 0.000 0.275 42 V C -1.981 174.145 176.094 0.053 0.000 1.043 42 V CA -1.255 61.067 62.300 0.037 0.000 0.925 42 V CB 0.695 32.546 31.823 0.047 0.000 0.985 42 V HN 0.717 nan 8.190 nan 0.000 0.466 43 P HA 0.082 nan 4.420 nan 0.000 0.264 43 P C 0.128 177.474 177.300 0.077 0.000 1.193 43 P CA -0.094 63.043 63.100 0.062 0.000 0.763 43 P CB 0.367 32.069 31.700 0.003 0.000 0.810 44 E N 4.682 124.946 120.200 0.107 0.000 2.534 44 E HA -0.105 4.245 4.350 -0.000 0.000 0.264 44 E C -1.403 175.241 176.600 0.073 0.000 0.981 44 E CA -0.628 55.837 56.400 0.108 0.000 0.948 44 E CB -0.237 29.538 29.700 0.126 0.000 0.934 44 E HN 0.343 nan 8.360 nan 0.000 0.459 45 P HA -0.245 nan 4.420 nan 0.000 0.217 45 P C 1.246 178.554 177.300 0.012 0.000 1.151 45 P CA 2.091 65.191 63.100 -0.001 0.000 0.849 45 P CB 0.123 31.794 31.700 -0.048 0.000 0.787 46 K N -0.423 120.004 120.400 0.046 0.000 2.097 46 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 46 K C 1.966 178.616 176.600 0.083 0.000 1.049 46 K CA 1.489 57.811 56.287 0.059 0.000 0.933 46 K CB -1.092 31.454 32.500 0.076 0.000 0.717 46 K HN 0.124 nan 8.250 nan 0.000 0.442 47 I N 1.095 121.728 120.570 0.106 0.000 2.202 47 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 47 I C 2.273 178.415 176.117 0.041 0.000 1.091 47 I CA 0.779 62.176 61.300 0.162 0.000 1.368 47 I CB -0.312 37.788 38.000 0.166 0.000 1.058 47 I HN 0.124 nan 8.210 nan 0.000 0.410 48 I N 0.938 121.492 120.570 -0.025 0.000 2.179 48 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 48 I C 2.325 178.374 176.117 -0.114 0.000 1.088 48 I CA 1.731 62.964 61.300 -0.112 0.000 1.357 48 I CB -1.374 36.581 38.000 -0.076 0.000 1.051 48 I HN 0.300 nan 8.210 nan 0.000 0.409 49 D N 1.054 121.423 120.400 -0.052 0.000 2.126 49 D HA -0.210 4.430 4.640 -0.000 0.000 0.190 49 D C 2.184 178.468 176.300 -0.026 0.000 1.001 49 D CA 2.039 56.017 54.000 -0.037 0.000 0.841 49 D CB 0.064 40.855 40.800 -0.014 0.000 0.949 49 D HN 0.276 nan 8.370 nan 0.000 0.446 50 A N 0.210 123.045 122.820 0.024 0.000 1.940 50 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 50 A C 2.367 179.955 177.584 0.007 0.000 1.176 50 A CA 2.470 54.559 52.037 0.088 0.000 0.631 50 A CB -1.065 18.081 19.000 0.243 0.000 0.814 50 A HN 0.376 nan 8.150 nan 0.000 0.446 51 A N -0.328 122.321 122.820 -0.286 0.000 1.897 51 A HA 0.061 4.381 4.320 -0.000 0.000 0.215 51 A C 2.138 179.547 177.584 -0.292 0.000 1.181 51 A CA 1.273 52.915 52.037 -0.658 0.000 0.620 51 A CB -0.567 17.626 19.000 -1.346 0.000 0.821 51 A HN 0.463 nan 8.150 nan 0.000 0.443 52 L N -0.912 120.186 121.223 -0.208 0.000 2.012 52 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 52 L C 2.832 179.667 176.870 -0.059 0.000 1.073 52 L CA 1.817 56.584 54.840 -0.122 0.000 0.748 52 L CB -0.523 41.476 42.059 -0.099 0.000 0.891 52 L HN 0.331 nan 8.230 nan 0.000 0.431 53 R N -0.228 120.253 120.500 -0.031 0.000 2.115 53 R HA -0.100 4.240 4.340 -0.000 0.000 0.230 53 R C 2.445 178.762 176.300 0.028 0.000 1.111 53 R CA 1.120 57.225 56.100 0.008 0.000 0.976 53 R CB -0.453 29.860 30.300 0.022 0.000 0.870 53 R HN 0.378 nan 8.270 nan 0.000 0.445 54 A N 0.520 123.364 122.820 0.039 0.000 1.902 54 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 54 A C 2.313 179.928 177.584 0.051 0.000 1.181 54 A CA 1.375 53.459 52.037 0.078 0.000 0.623 54 A CB -0.812 18.288 19.000 0.167 0.000 0.818 54 A HN 0.442 nan 8.150 nan 0.000 0.443 55 C N -1.245 118.062 119.300 0.011 0.000 2.413 55 C HA -0.071 4.389 4.460 -0.000 0.000 0.276 55 C C 2.794 177.803 174.990 0.032 0.000 1.248 55 C CA 1.399 60.422 59.018 0.008 0.000 1.742 55 C CB -1.211 26.506 27.740 -0.039 0.000 2.017 55 C HN 0.748 nan 8.230 nan 0.000 0.481 56 R N 1.450 121.968 120.500 0.030 0.000 2.082 56 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 56 R C 2.274 178.602 176.300 0.045 0.000 1.136 56 R CA 1.744 57.871 56.100 0.045 0.000 0.935 56 R CB -0.599 29.725 30.300 0.039 0.000 0.842 56 R HN 0.475 nan 8.270 nan 0.000 0.430 57 R N -0.246 120.279 120.500 0.042 0.000 2.193 57 R HA -0.049 4.291 4.340 -0.000 0.000 0.229 57 R C 1.540 177.866 176.300 0.044 0.000 1.110 57 R CA 1.178 57.302 56.100 0.041 0.000 0.988 57 R CB -0.215 30.110 30.300 0.041 0.000 0.871 57 R HN 0.285 nan 8.270 nan 0.000 0.458 58 L N 0.727 121.981 121.223 0.051 0.000 2.667 58 L HA 0.125 4.465 4.340 -0.000 0.000 0.232 58 L C -0.309 176.594 176.870 0.055 0.000 1.138 58 L CA -0.203 54.670 54.840 0.055 0.000 0.921 58 L CB 0.126 42.223 42.059 0.064 0.000 1.180 58 L HN 0.179 nan 8.230 nan 0.000 0.487 59 N N 1.315 120.048 118.700 0.056 0.000 2.740 59 N HA -0.221 4.519 4.740 -0.000 0.000 0.248 59 N C -0.339 175.218 175.510 0.079 0.000 1.062 59 N CA 1.000 54.088 53.050 0.063 0.000 0.704 59 N CB -1.118 37.399 38.487 0.050 0.000 0.968 59 N HN 0.336 nan 8.380 nan 0.000 0.547 60 D N -0.561 119.889 120.400 0.083 0.000 2.375 60 D HA 0.212 4.852 4.640 -0.000 0.000 0.259 60 D C 0.445 176.799 176.300 0.089 0.000 1.235 60 D CA -0.645 53.405 54.000 0.084 0.000 0.924 60 D CB -0.150 40.680 40.800 0.050 0.000 1.143 60 D HN 0.055 nan 8.370 nan 0.000 0.529 61 F N 3.584 123.536 119.950 0.004 0.000 2.163 61 F HA 0.053 4.580 4.527 -0.000 0.000 0.297 61 F C 1.942 177.740 175.800 -0.002 0.000 1.094 61 F CA 1.510 59.510 58.000 -0.000 0.000 1.290 61 F CB 0.161 39.161 39.000 0.001 0.000 1.017 61 F HN 0.401 nan 8.300 nan 0.000 0.483 62 A N -0.157 122.701 122.820 0.063 0.000 1.865 62 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 62 A C 2.321 179.823 177.584 -0.137 0.000 1.191 62 A CA 2.282 54.301 52.037 -0.030 0.000 0.623 62 A CB -1.353 17.680 19.000 0.055 0.000 0.826 62 A HN 0.426 nan 8.150 nan 0.000 0.444 63 S N -0.157 115.488 115.700 -0.092 0.000 2.447 63 S HA 0.086 4.556 4.470 -0.000 0.000 0.233 63 S C 2.101 176.608 174.600 -0.155 0.000 1.006 63 S CA 0.891 59.033 58.200 -0.096 0.000 0.957 63 S CB -0.322 62.848 63.200 -0.051 0.000 0.773 63 S HN 0.787 nan 8.310 nan 0.000 0.507 64 A N 1.207 123.889 122.820 -0.229 0.000 1.929 64 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 64 A C 2.277 179.688 177.584 -0.289 0.000 1.176 64 A CA 1.139 53.021 52.037 -0.258 0.000 0.628 64 A CB -0.682 18.143 19.000 -0.292 0.000 0.816 64 A HN 0.351 nan 8.150 nan 0.000 0.444 65 V N -0.051 119.628 119.914 -0.393 0.000 2.307 65 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 65 V C 2.600 178.602 176.094 -0.153 0.000 1.045 65 V CA 2.229 64.356 62.300 -0.288 0.000 1.024 65 V CB -0.836 30.809 31.823 -0.296 0.000 0.651 65 V HN 0.595 nan 8.190 nan 0.000 0.449 66 R N 0.419 120.835 120.500 -0.140 0.000 2.103 66 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 66 R C 2.022 178.265 176.300 -0.095 0.000 1.142 66 R CA 1.860 57.901 56.100 -0.098 0.000 0.960 66 R CB -0.742 29.507 30.300 -0.084 0.000 0.858 66 R HN 0.539 nan 8.270 nan 0.000 0.439 67 I N 0.017 120.519 120.570 -0.113 0.000 2.208 67 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 67 I C 2.032 178.110 176.117 -0.066 0.000 1.097 67 I CA 1.280 62.515 61.300 -0.108 0.000 1.363 67 I CB -0.276 37.633 38.000 -0.152 0.000 1.051 67 I HN 0.197 nan 8.210 nan 0.000 0.413 68 L N 0.163 121.361 121.223 -0.042 0.000 2.083 68 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 68 L C 2.517 179.421 176.870 0.057 0.000 1.083 68 L CA 1.477 56.359 54.840 0.070 0.000 0.752 68 L CB -0.642 41.465 42.059 0.080 0.000 0.899 68 L HN 0.295 nan 8.230 nan 0.000 0.433 69 E N -0.450 119.722 120.200 -0.047 0.000 2.058 69 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 69 E C 2.246 178.768 176.600 -0.130 0.000 0.997 69 E CA 1.408 57.735 56.400 -0.122 0.000 0.801 69 E CB -0.182 29.459 29.700 -0.099 0.000 0.746 69 E HN 0.230 nan 8.360 nan 0.000 0.450 70 V N 0.698 120.561 119.914 -0.085 0.000 2.626 70 V HA -0.176 3.944 4.120 -0.000 0.000 0.252 70 V C 2.128 178.188 176.094 -0.056 0.000 1.067 70 V CA 0.994 63.248 62.300 -0.077 0.000 1.081 70 V CB 0.061 31.840 31.823 -0.072 0.000 0.686 70 V HN 0.098 nan 8.190 nan 0.000 0.468 71 V N 0.325 120.227 119.914 -0.021 0.000 2.287 71 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 71 V C 2.418 178.526 176.094 0.023 0.000 1.053 71 V CA 2.664 64.990 62.300 0.044 0.000 1.027 71 V CB -0.761 31.144 31.823 0.137 0.000 0.646 71 V HN 0.630 nan 8.190 nan 0.000 0.447 72 K N 0.016 120.327 120.400 -0.148 0.000 2.057 72 K HA -0.265 4.055 4.320 -0.000 0.000 0.207 72 K C 1.919 178.421 176.600 -0.164 0.000 1.049 72 K CA 2.173 58.248 56.287 -0.352 0.000 0.931 72 K CB -0.307 31.595 32.500 -0.996 0.000 0.714 72 K HN 0.503 nan 8.250 nan 0.000 0.440 73 D N 0.401 120.715 120.400 -0.144 0.000 2.097 73 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 73 D C 1.686 177.961 176.300 -0.041 0.000 0.989 73 D CA 1.182 55.129 54.000 -0.088 0.000 0.827 73 D CB 0.201 40.951 40.800 -0.083 0.000 0.966 73 D HN 0.031 nan 8.370 nan 0.000 0.456 74 K N 0.058 120.442 120.400 -0.026 0.000 2.280 74 K HA -0.001 4.319 4.320 -0.000 0.000 0.202 74 K C 1.805 178.423 176.600 0.030 0.000 1.047 74 K CA 0.805 57.091 56.287 -0.001 0.000 0.942 74 K CB -0.301 32.198 32.500 -0.001 0.000 0.739 74 K HN 0.196 nan 8.250 nan 0.000 0.457 75 A N 0.673 123.519 122.820 0.043 0.000 2.119 75 A HA 0.150 4.470 4.320 -0.000 0.000 0.217 75 A C 1.412 179.073 177.584 0.129 0.000 1.153 75 A CA 1.334 53.428 52.037 0.095 0.000 0.692 75 A CB -0.505 18.565 19.000 0.115 0.000 0.799 75 A HN 0.376 nan 8.150 nan 0.000 0.458 76 G N 0.361 109.194 108.800 0.056 0.000 2.622 76 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.307 76 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.307 76 G C -0.621 174.275 174.900 -0.007 0.000 1.226 76 G CA 0.524 45.639 45.100 0.025 0.000 0.997 76 G HN 0.520 nan 8.290 nan 0.000 0.551 77 P HA 0.112 nan 4.420 nan 0.000 0.249 77 P C 0.079 177.263 177.300 -0.194 0.000 1.229 77 P CA 0.585 63.593 63.100 -0.153 0.000 0.788 77 P CB -0.036 31.529 31.700 -0.226 0.000 1.072 78 H N 1.605 120.679 119.070 0.006 0.000 3.092 78 H HA 0.161 4.717 4.556 -0.000 0.000 0.263 78 H C 1.250 176.597 175.328 0.031 0.000 1.611 78 H CA 0.029 56.085 56.048 0.013 0.000 1.457 78 H CB 0.468 30.237 29.762 0.010 0.000 1.731 78 H HN 0.191 nan 8.280 nan 0.000 0.532 79 K N 1.340 121.793 120.400 0.087 0.000 2.360 79 K HA -0.129 4.191 4.320 -0.000 0.000 0.201 79 K C 1.702 178.373 176.600 0.118 0.000 1.046 79 K CA 0.833 57.172 56.287 0.087 0.000 0.945 79 K CB 0.352 32.882 32.500 0.050 0.000 0.750 79 K HN 0.588 nan 8.250 nan 0.000 0.464 80 E N 1.369 121.639 120.200 0.117 0.000 2.371 80 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 80 E C 1.794 178.474 176.600 0.133 0.000 1.012 80 E CA 0.534 56.997 56.400 0.104 0.000 0.860 80 E CB -0.256 29.486 29.700 0.069 0.000 0.811 80 E HN 0.325 nan 8.360 nan 0.000 0.502 81 I N 0.359 121.020 120.570 0.152 0.000 2.233 81 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 81 I C 2.653 178.908 176.117 0.231 0.000 1.093 81 I CA 1.401 62.803 61.300 0.169 0.000 1.380 81 I CB -0.468 37.611 38.000 0.133 0.000 1.067 81 I HN 0.036 nan 8.210 nan 0.000 0.413 82 Y N 2.735 123.085 120.300 0.084 0.000 2.145 82 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 82 Y C -0.520 175.411 175.900 0.051 0.000 1.145 82 Y CA 1.608 59.741 58.100 0.055 0.000 1.148 82 Y CB -1.340 37.138 38.460 0.030 0.000 0.981 82 Y HN 0.093 nan 8.280 nan 0.000 0.507 83 P HA -0.234 nan 4.420 nan 0.000 0.216 83 P C 1.194 178.455 177.300 -0.066 0.000 1.150 83 P CA 1.793 64.824 63.100 -0.115 0.000 0.837 83 P CB -0.510 31.197 31.700 0.011 0.000 0.786 84 Y N 1.002 121.264 120.300 -0.063 0.000 2.128 84 Y HA -0.216 4.334 4.550 0.000 0.000 0.284 84 Y C 2.150 178.006 175.900 -0.073 0.000 1.154 84 Y CA 1.468 59.538 58.100 -0.050 0.000 1.149 84 Y CB -1.067 37.382 38.460 -0.018 0.000 0.976 84 Y HN -0.296 nan 8.280 nan 0.000 0.505 85 V N 0.562 120.411 119.914 -0.108 0.000 2.295 85 V HA -0.336 3.784 4.120 -0.000 0.000 0.246 85 V C 2.424 178.335 176.094 -0.305 0.000 1.049 85 V CA 1.847 64.018 62.300 -0.214 0.000 1.024 85 V CB -0.695 31.111 31.823 -0.027 0.000 0.648 85 V HN 0.453 nan 8.190 nan 0.000 0.447 86 I N -0.038 120.312 120.570 -0.365 0.000 2.226 86 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 86 I C 2.571 178.534 176.117 -0.258 0.000 1.100 86 I CA 1.857 62.949 61.300 -0.347 0.000 1.374 86 I CB -1.216 36.500 38.000 -0.474 0.000 1.057 86 I HN 0.513 nan 8.210 nan 0.000 0.413 87 Q N 1.044 120.688 119.800 -0.261 0.000 2.047 87 Q HA -0.274 4.066 4.340 -0.000 0.000 0.211 87 Q C 2.000 177.853 176.000 -0.244 0.000 1.005 87 Q CA 2.277 57.947 55.803 -0.221 0.000 0.866 87 Q CB -0.011 28.597 28.738 -0.216 0.000 0.938 87 Q HN 0.373 nan 8.270 nan 0.000 0.414 88 E N 0.228 120.204 120.200 -0.372 0.000 2.153 88 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 88 E C 1.947 178.431 176.600 -0.192 0.000 0.988 88 E CA 0.921 57.128 56.400 -0.321 0.000 0.811 88 E CB -0.096 29.324 29.700 -0.466 0.000 0.746 88 E HN 0.486 nan 8.360 nan 0.000 0.466 89 L N 0.028 121.142 121.223 -0.181 0.000 2.592 89 L HA 0.115 4.455 4.340 -0.000 0.000 0.227 89 L C 2.186 178.998 176.870 -0.096 0.000 1.127 89 L CA -0.132 54.635 54.840 -0.121 0.000 0.884 89 L CB -0.004 41.984 42.059 -0.117 0.000 1.065 89 L HN -0.067 nan 8.230 nan 0.000 0.457 90 R N 1.207 121.645 120.500 -0.103 0.000 2.096 90 R HA -0.161 4.179 4.340 -0.000 0.000 0.240 90 R C -0.559 175.711 176.300 -0.050 0.000 1.139 90 R CA 2.006 58.060 56.100 -0.076 0.000 0.952 90 R CB -1.345 28.908 30.300 -0.078 0.000 0.854 90 R HN 0.188 nan 8.270 nan 0.000 0.436 91 P HA -0.067 nan 4.420 nan 0.000 0.217 91 P C 0.855 178.140 177.300 -0.024 0.000 1.150 91 P CA 1.595 64.677 63.100 -0.031 0.000 0.832 91 P CB 0.011 31.693 31.700 -0.029 0.000 0.787 92 T N -0.429 114.107 114.554 -0.030 0.000 2.777 92 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 92 T C 1.723 176.414 174.700 -0.015 0.000 1.040 92 T CA 1.007 63.094 62.100 -0.022 0.000 1.141 92 T CB -0.848 68.003 68.868 -0.029 0.000 0.868 92 T HN 0.045 nan 8.240 nan 0.000 0.444 93 L N 0.920 122.128 121.223 -0.024 0.000 2.017 93 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 93 L C 2.415 179.290 176.870 0.009 0.000 1.073 93 L CA 1.564 56.398 54.840 -0.010 0.000 0.745 93 L CB -0.779 41.264 42.059 -0.026 0.000 0.894 93 L HN 0.365 nan 8.230 nan 0.000 0.432 94 N N -0.310 118.389 118.700 -0.002 0.000 2.043 94 N HA -0.269 4.471 4.740 -0.000 0.000 0.193 94 N C 1.826 177.342 175.510 0.009 0.000 1.037 94 N CA 1.400 54.453 53.050 0.004 0.000 0.851 94 N CB -0.128 38.355 38.487 -0.005 0.000 1.027 94 N HN 0.355 nan 8.380 nan 0.000 0.422 95 E N 1.142 121.345 120.200 0.005 0.000 2.085 95 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 95 E C 1.594 178.205 176.600 0.018 0.000 0.994 95 E CA 0.954 57.360 56.400 0.009 0.000 0.801 95 E CB 0.024 29.727 29.700 0.005 0.000 0.743 95 E HN 0.379 nan 8.360 nan 0.000 0.453 96 L N -0.591 120.648 121.223 0.026 0.000 2.558 96 L HA 0.194 4.534 4.340 -0.000 0.000 0.225 96 L C 1.328 178.242 176.870 0.073 0.000 1.128 96 L CA 0.340 55.208 54.840 0.045 0.000 0.868 96 L CB 0.091 42.176 42.059 0.043 0.000 1.006 96 L HN 0.394 nan 8.230 nan 0.000 0.454 97 G N 1.746 110.585 108.800 0.065 0.000 2.246 97 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.273 97 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.273 97 G C 0.039 175.052 174.900 0.188 0.000 1.055 97 G CA -0.076 45.073 45.100 0.083 0.000 0.851 97 G HN 0.312 nan 8.290 nan 0.000 0.500 98 I N 1.424 122.102 120.570 0.181 0.000 2.352 98 I HA 0.273 4.443 4.170 -0.000 0.000 0.290 98 I C 0.860 177.086 176.117 0.182 0.000 1.036 98 I CA -0.155 61.290 61.300 0.242 0.000 1.336 98 I CB 1.330 39.347 38.000 0.030 0.000 1.407 98 I HN 0.119 nan 8.210 nan 0.000 0.497 99 S N 3.908 119.786 115.700 0.297 0.000 2.586 99 S HA 0.271 4.741 4.470 -0.000 0.000 0.274 99 S C 0.343 174.995 174.600 0.086 0.000 1.281 99 S CA -0.823 57.484 58.200 0.178 0.000 1.035 99 S CB 1.087 64.424 63.200 0.229 0.000 0.962 99 S HN 0.754 nan 8.310 nan 0.000 0.512 100 T N 0.971 115.560 114.554 0.058 0.000 2.860 100 T HA 0.213 4.563 4.350 -0.000 0.000 0.299 100 T C -2.059 172.684 174.700 0.071 0.000 1.045 100 T CA -1.442 60.691 62.100 0.056 0.000 1.071 100 T CB 0.171 69.075 68.868 0.059 0.000 0.985 100 T HN 0.185 nan 8.240 nan 0.000 0.537 101 P HA -0.113 nan 4.420 nan 0.000 0.216 101 P C 1.305 178.641 177.300 0.061 0.000 1.153 101 P CA 1.147 64.279 63.100 0.053 0.000 0.858 101 P CB 0.050 31.768 31.700 0.030 0.000 0.789 102 E N -0.224 120.027 120.200 0.086 0.000 2.077 102 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 102 E C 1.901 178.535 176.600 0.057 0.000 0.989 102 E CA 1.176 57.619 56.400 0.072 0.000 0.800 102 E CB -0.882 28.876 29.700 0.096 0.000 0.746 102 E HN 0.405 nan 8.360 nan 0.000 0.452 103 E N -0.160 120.076 120.200 0.061 0.000 2.265 103 E HA -0.093 4.257 4.350 -0.000 0.000 0.196 103 E C 1.118 177.752 176.600 0.057 0.000 0.996 103 E CA 0.578 57.010 56.400 0.053 0.000 0.832 103 E CB 0.023 29.756 29.700 0.054 0.000 0.756 103 E HN 0.250 nan 8.360 nan 0.000 0.491 104 L N -1.133 120.129 121.223 0.065 0.000 2.667 104 L HA 0.298 4.638 4.340 -0.000 0.000 0.232 104 L C 1.280 178.178 176.870 0.046 0.000 1.138 104 L CA 0.120 55.000 54.840 0.066 0.000 0.921 104 L CB 0.322 42.440 42.059 0.097 0.000 1.180 104 L HN 0.176 nan 8.230 nan 0.000 0.487 105 G N 0.835 109.658 108.800 0.038 0.000 2.155 105 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.257 105 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.257 105 G C 0.693 175.606 174.900 0.021 0.000 0.983 105 G CA 0.398 45.514 45.100 0.027 0.000 0.676 105 G HN 0.371 nan 8.290 nan 0.000 0.528 106 L N 0.890 122.127 121.223 0.023 0.000 2.599 106 L HA 0.161 4.501 4.340 -0.000 0.000 0.230 106 L C 2.120 178.988 176.870 -0.004 0.000 1.141 106 L CA 0.866 55.712 54.840 0.011 0.000 0.877 106 L CB -0.040 42.027 42.059 0.012 0.000 1.009 106 L HN 0.406 nan 8.230 nan 0.000 0.447 107 D N 0.338 120.737 120.400 -0.001 0.000 2.349 107 D HA -0.073 4.567 4.640 -0.000 0.000 0.215 107 D C 0.546 176.839 176.300 -0.012 0.000 1.016 107 D CA 0.056 54.047 54.000 -0.016 0.000 0.870 107 D CB 0.053 40.848 40.800 -0.008 0.000 0.917 107 D HN 0.335 nan 8.370 nan 0.000 0.524 108 K N 0.928 121.326 120.400 -0.004 0.000 2.110 108 K HA 0.452 4.772 4.320 -0.000 0.000 0.263 108 K C 0.465 177.061 176.600 -0.007 0.000 0.975 108 K CA -1.011 55.273 56.287 -0.004 0.000 0.895 108 K CB 2.709 35.210 32.500 0.001 0.000 1.060 108 K HN -0.053 nan 8.250 nan 0.000 0.448 109 V N 0.000 119.909 119.914 -0.008 0.000 2.409 109 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 109 V CA 0.000 62.294 62.300 -0.011 0.000 1.235 109 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556