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 1v55_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 56.056 56.048 0.012 0.000 1.023 5 H CB 0.000 29.762 29.762 0.001 0.000 1.292 6 E N 0.307 120.616 120.200 0.183 0.000 2.422 6 E HA 0.395 4.745 4.350 -0.000 0.000 0.280 6 E C -0.743 175.902 176.600 0.074 0.000 1.091 6 E CA -0.490 55.973 56.400 0.104 0.000 0.849 6 E CB 2.119 31.881 29.700 0.104 0.000 1.353 6 E HN 0.395 nan 8.360 nan 0.000 0.449 7 T N -1.328 113.265 114.554 0.065 0.000 2.788 7 T HA 0.139 4.489 4.350 -0.000 0.000 0.287 7 T C 0.434 175.176 174.700 0.068 0.000 1.007 7 T CA 0.097 62.226 62.100 0.049 0.000 1.005 7 T CB 0.649 69.543 68.868 0.044 0.000 1.012 7 T HN 0.410 nan 8.240 nan 0.000 0.530 8 D N 0.606 121.031 120.400 0.041 0.000 2.149 8 D HA -0.061 4.579 4.640 -0.000 0.000 0.198 8 D C 1.992 178.382 176.300 0.149 0.000 0.990 8 D CA 1.350 55.385 54.000 0.059 0.000 0.839 8 D CB -0.187 40.622 40.800 0.016 0.000 0.948 8 D HN 0.725 nan 8.370 nan 0.000 0.460 9 E N 0.594 120.859 120.200 0.108 0.000 2.150 9 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 9 E C 1.931 178.603 176.600 0.121 0.000 0.985 9 E CA 0.664 57.130 56.400 0.111 0.000 0.814 9 E CB -0.086 29.658 29.700 0.073 0.000 0.752 9 E HN 0.427 nan 8.360 nan 0.000 0.466 10 E N -0.381 119.890 120.200 0.117 0.000 2.152 10 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 10 E C 1.711 178.385 176.600 0.124 0.000 0.983 10 E CA 0.606 57.064 56.400 0.097 0.000 0.818 10 E CB -0.156 29.592 29.700 0.079 0.000 0.758 10 E HN 0.254 nan 8.360 nan 0.000 0.467 11 F N 2.555 122.526 119.950 0.035 0.000 2.060 11 F HA -0.191 4.336 4.527 0.000 0.000 0.295 11 F C 1.740 177.649 175.800 0.182 0.000 1.120 11 F CA 1.627 59.670 58.000 0.071 0.000 1.205 11 F CB -0.055 38.957 39.000 0.020 0.000 0.986 11 F HN -0.151 nan 8.300 nan 0.000 0.470 12 D N 0.792 121.369 120.400 0.295 0.000 2.133 12 D HA -0.213 4.427 4.640 -0.000 0.000 0.195 12 D C 2.328 178.702 176.300 0.124 0.000 0.997 12 D CA 1.634 55.760 54.000 0.209 0.000 0.840 12 D CB -0.770 40.168 40.800 0.230 0.000 0.947 12 D HN 0.424 nan 8.370 nan 0.000 0.452 13 A N 0.737 123.610 122.820 0.089 0.000 1.930 13 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 13 A C 2.178 179.764 177.584 0.003 0.000 1.175 13 A CA 1.197 53.268 52.037 0.056 0.000 0.627 13 A CB -0.410 18.618 19.000 0.046 0.000 0.815 13 A HN 0.062 nan 8.150 nan 0.000 0.443 14 R N -1.436 119.020 120.500 -0.073 0.000 2.091 14 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 14 R C 1.946 178.074 176.300 -0.286 0.000 1.136 14 R CA 1.961 57.939 56.100 -0.203 0.000 0.959 14 R CB -0.341 29.776 30.300 -0.306 0.000 0.856 14 R HN 0.729 nan 8.270 nan 0.000 0.437 15 W N -0.311 120.863 121.300 -0.209 0.000 2.418 15 W HA -0.087 4.573 4.660 -0.000 0.000 0.292 15 W C 2.214 178.762 176.519 0.048 0.000 1.213 15 W CA 0.415 57.655 57.345 -0.175 0.000 1.283 15 W CB -0.259 29.044 29.460 -0.261 0.000 1.119 15 W HN -0.144 nan 8.180 nan 0.000 0.542 16 V N -0.067 120.015 119.914 0.281 0.000 2.343 16 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 16 V C 2.078 178.288 176.094 0.193 0.000 1.051 16 V CA 2.370 64.832 62.300 0.270 0.000 1.036 16 V CB -1.334 30.594 31.823 0.175 0.000 0.654 16 V HN 0.159 nan 8.190 nan 0.000 0.451 17 T N -0.939 113.670 114.554 0.092 0.000 2.788 17 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 17 T C 1.696 176.393 174.700 -0.004 0.000 1.044 17 T CA 2.071 64.189 62.100 0.030 0.000 1.139 17 T CB -0.392 68.467 68.868 -0.016 0.000 0.867 17 T HN 0.594 nan 8.240 nan 0.000 0.454 18 Y N 0.908 121.105 120.300 -0.171 0.000 2.097 18 Y HA -0.172 4.378 4.550 0.000 0.000 0.282 18 Y C 1.823 177.609 175.900 -0.189 0.000 1.152 18 Y CA 1.428 59.344 58.100 -0.306 0.000 1.136 18 Y CB -0.542 37.530 38.460 -0.647 0.000 0.975 18 Y HN 0.240 nan 8.280 nan 0.000 0.498 19 F N -0.117 119.982 119.950 0.248 0.000 2.407 19 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 19 F C 1.805 177.634 175.800 0.049 0.000 1.097 19 F CA 0.583 58.689 58.000 0.177 0.000 1.422 19 F CB -0.210 38.942 39.000 0.253 0.000 1.067 19 F HN 0.097 nan 8.300 nan 0.000 0.539 20 N N 0.657 119.468 118.700 0.186 0.000 2.467 20 N HA -0.081 4.659 4.740 -0.000 0.000 0.184 20 N C 0.487 176.016 175.510 0.030 0.000 1.106 20 N CA 0.306 53.416 53.050 0.101 0.000 0.892 20 N CB -0.152 38.387 38.487 0.086 0.000 0.969 20 N HN 0.140 nan 8.380 nan 0.000 0.454 21 K N 2.165 122.547 120.400 -0.029 0.000 2.430 21 K HA -0.022 4.298 4.320 -0.000 0.000 0.280 21 K C -1.668 174.917 176.600 -0.024 0.000 1.063 21 K CA -1.028 55.221 56.287 -0.063 0.000 1.071 21 K CB 0.940 33.349 32.500 -0.152 0.000 0.899 21 K HN -0.088 nan 8.250 nan 0.000 0.473 22 P HA -0.220 nan 4.420 nan 0.000 0.215 22 P C 0.078 177.380 177.300 0.003 0.000 1.163 22 P CA 1.537 64.638 63.100 0.002 0.000 0.894 22 P CB 0.098 31.798 31.700 -0.001 0.000 0.791 23 D N -0.980 119.414 120.400 -0.009 0.000 2.434 23 D HA 0.010 4.650 4.640 -0.000 0.000 0.232 23 D C 0.589 176.886 176.300 -0.005 0.000 1.166 23 D CA -0.421 53.576 54.000 -0.004 0.000 0.830 23 D CB -1.051 39.743 40.800 -0.010 0.000 0.960 23 D HN 0.214 nan 8.370 nan 0.000 0.497 24 I N 2.143 122.707 120.570 -0.009 0.000 2.683 24 I HA -0.081 4.089 4.170 -0.000 0.000 0.286 24 I C 0.066 176.211 176.117 0.047 0.000 1.175 24 I CA -0.204 61.090 61.300 -0.010 0.000 1.429 24 I CB 0.386 38.376 38.000 -0.016 0.000 1.371 24 I HN -0.019 nan 8.210 nan 0.000 0.569 25 D N 6.113 126.560 120.400 0.077 0.000 2.466 25 D HA 0.318 4.958 4.640 -0.000 0.000 0.262 25 D C 0.837 177.231 176.300 0.156 0.000 1.177 25 D CA -0.079 53.988 54.000 0.111 0.000 1.035 25 D CB 0.924 41.792 40.800 0.114 0.000 1.105 25 D HN 0.523 nan 8.370 nan 0.000 0.551 26 A N -0.397 122.516 122.820 0.155 0.000 1.883 26 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 26 A C 2.013 179.708 177.584 0.184 0.000 1.186 26 A CA 1.670 53.796 52.037 0.148 0.000 0.624 26 A CB -1.617 17.458 19.000 0.124 0.000 0.822 26 A HN 0.778 nan 8.150 nan 0.000 0.444 27 W N 0.814 122.152 121.300 0.062 0.000 2.318 27 W HA -0.225 4.435 4.660 0.000 0.000 0.313 27 W C 2.073 178.654 176.519 0.104 0.000 1.221 27 W CA 2.176 59.563 57.345 0.069 0.000 1.266 27 W CB -0.102 29.387 29.460 0.048 0.000 1.150 27 W HN 0.488 nan 8.180 nan 0.000 0.496 28 E N -0.229 120.249 120.200 0.464 0.000 2.150 28 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 28 E C 1.984 178.755 176.600 0.284 0.000 0.985 28 E CA 1.299 57.920 56.400 0.369 0.000 0.814 28 E CB -0.498 29.358 29.700 0.260 0.000 0.752 28 E HN 0.283 nan 8.360 nan 0.000 0.466 29 L N 1.262 122.632 121.223 0.244 0.000 2.027 29 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 29 L C 2.087 179.095 176.870 0.230 0.000 1.074 29 L CA 1.712 56.747 54.840 0.325 0.000 0.745 29 L CB -0.124 42.064 42.059 0.214 0.000 0.898 29 L HN -0.093 nan 8.230 nan 0.000 0.433 30 R N -0.349 120.172 120.500 0.036 0.000 2.073 30 R HA -0.196 4.144 4.340 -0.000 0.000 0.234 30 R C 2.342 178.551 176.300 -0.152 0.000 1.134 30 R CA 1.571 57.624 56.100 -0.078 0.000 0.952 30 R CB -0.474 29.726 30.300 -0.167 0.000 0.850 30 R HN 0.228 nan 8.270 nan 0.000 0.433 31 K N 0.587 120.784 120.400 -0.337 0.000 2.063 31 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 31 K C 2.018 178.557 176.600 -0.103 0.000 1.048 31 K CA 1.826 57.882 56.287 -0.385 0.000 0.928 31 K CB -0.738 31.337 32.500 -0.710 0.000 0.713 31 K HN 0.225 nan 8.250 nan 0.000 0.442 32 G N 0.328 109.161 108.800 0.056 0.000 2.433 32 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 32 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 32 G C 1.417 176.453 174.900 0.226 0.000 1.186 32 G CA 1.027 46.176 45.100 0.081 0.000 0.779 32 G HN 0.181 nan 8.290 nan 0.000 0.543 33 M N 1.120 120.884 119.600 0.273 0.000 2.086 33 M HA -0.002 4.478 4.480 -0.000 0.000 0.261 33 M C 2.236 178.507 176.300 -0.048 0.000 1.067 33 M CA 0.872 56.238 55.300 0.110 0.000 1.116 33 M CB -1.237 31.397 32.600 0.056 0.000 1.348 33 M HN 0.139 nan 8.290 nan 0.000 0.407 34 N N -0.308 118.354 118.700 -0.063 0.000 2.309 34 N HA -0.082 4.658 4.740 -0.000 0.000 0.182 34 N C 1.636 177.060 175.510 -0.143 0.000 1.018 34 N CA 1.478 54.463 53.050 -0.107 0.000 0.876 34 N CB -0.411 38.007 38.487 -0.116 0.000 0.972 34 N HN 0.369 nan 8.380 nan 0.000 0.434 35 T N 1.233 115.707 114.554 -0.133 0.000 2.894 35 T HA 0.009 4.359 4.350 -0.000 0.000 0.258 35 T C 1.921 176.372 174.700 -0.416 0.000 1.043 35 T CA 0.131 62.121 62.100 -0.183 0.000 1.141 35 T CB -0.215 68.645 68.868 -0.013 0.000 0.873 35 T HN 0.045 nan 8.240 nan 0.000 0.449 36 L N 2.712 123.691 121.223 -0.407 0.000 2.079 36 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 36 L C 2.395 179.041 176.870 -0.374 0.000 1.081 36 L CA 1.591 56.078 54.840 -0.588 0.000 0.752 36 L CB -0.775 40.808 42.059 -0.792 0.000 0.896 36 L HN 0.278 nan 8.230 nan 0.000 0.433 37 V N -2.996 116.756 119.914 -0.271 0.000 3.305 37 V HA 0.128 4.248 4.120 -0.000 0.000 0.269 37 V C 2.097 178.084 176.094 -0.179 0.000 1.157 37 V CA 1.089 63.285 62.300 -0.173 0.000 1.157 37 V CB -1.623 30.126 31.823 -0.123 0.000 0.772 37 V HN 0.421 nan 8.190 nan 0.000 0.498 38 G N -1.444 107.169 108.800 -0.312 0.000 2.712 38 G HA2 0.072 4.032 3.960 -0.000 0.000 0.212 38 G HA3 0.072 4.032 3.960 -0.000 0.000 0.212 38 G C 0.329 175.128 174.900 -0.169 0.000 1.142 38 G CA -0.063 44.883 45.100 -0.256 0.000 0.789 38 G HN 0.548 nan 8.290 nan 0.000 0.535 39 Y N 0.053 120.341 120.300 -0.021 0.000 2.300 39 Y HA 0.332 4.882 4.550 -0.000 0.000 0.328 39 Y C 0.245 176.114 175.900 -0.053 0.000 1.270 39 Y CA -2.102 55.979 58.100 -0.030 0.000 1.352 39 Y CB 0.689 39.136 38.460 -0.021 0.000 1.286 39 Y HN -0.084 nan 8.280 nan 0.000 0.536 40 D N 2.467 122.936 120.400 0.115 0.000 2.619 40 D HA 0.375 5.015 4.640 -0.000 0.000 0.224 40 D C -1.477 174.816 176.300 -0.012 0.000 1.133 40 D CA 0.044 54.062 54.000 0.030 0.000 1.017 40 D CB -1.110 39.695 40.800 0.007 0.000 1.077 40 D HN 0.462 nan 8.370 nan 0.000 0.503 41 L N -0.912 120.316 121.223 0.009 0.000 2.947 41 L HA 0.497 4.837 4.340 -0.000 0.000 0.267 41 L C -1.521 175.359 176.870 0.016 0.000 1.004 41 L CA -1.197 53.634 54.840 -0.014 0.000 0.937 41 L CB 1.151 43.165 42.059 -0.074 0.000 1.496 41 L HN -0.251 nan 8.230 nan 0.000 0.409 42 V N 0.999 120.924 119.914 0.018 0.000 2.370 42 V HA 0.567 4.687 4.120 -0.000 0.000 0.279 42 V C -2.022 174.100 176.094 0.047 0.000 1.029 42 V CA -1.360 60.961 62.300 0.035 0.000 0.870 42 V CB 1.036 32.892 31.823 0.055 0.000 0.984 42 V HN 0.769 nan 8.190 nan 0.000 0.451 43 P HA 0.042 nan 4.420 nan 0.000 0.264 43 P C 0.067 177.413 177.300 0.076 0.000 1.183 43 P CA 0.066 63.199 63.100 0.055 0.000 0.763 43 P CB 0.429 32.124 31.700 -0.007 0.000 0.807 44 E N 4.402 124.667 120.200 0.109 0.000 2.415 44 E HA -0.029 4.321 4.350 -0.000 0.000 0.262 44 E C -1.469 175.181 176.600 0.084 0.000 1.038 44 E CA -1.189 55.279 56.400 0.113 0.000 0.921 44 E CB -0.137 29.641 29.700 0.131 0.000 0.950 44 E HN 0.317 nan 8.360 nan 0.000 0.438 45 P HA -0.217 nan 4.420 nan 0.000 0.217 45 P C 1.155 178.469 177.300 0.023 0.000 1.148 45 P CA 1.882 64.993 63.100 0.019 0.000 0.828 45 P CB 0.145 31.832 31.700 -0.023 0.000 0.783 46 K N -0.551 119.883 120.400 0.056 0.000 2.147 46 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 46 K C 1.903 178.557 176.600 0.090 0.000 1.049 46 K CA 1.357 57.684 56.287 0.066 0.000 0.936 46 K CB -0.912 31.637 32.500 0.082 0.000 0.722 46 K HN 0.171 nan 8.250 nan 0.000 0.446 47 I N 1.234 121.869 120.570 0.109 0.000 2.233 47 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 47 I C 2.271 178.408 176.117 0.033 0.000 1.093 47 I CA 0.703 62.100 61.300 0.162 0.000 1.380 47 I CB -0.265 37.830 38.000 0.158 0.000 1.067 47 I HN 0.084 nan 8.210 nan 0.000 0.413 48 I N 0.892 121.443 120.570 -0.031 0.000 2.286 48 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 48 I C 2.323 178.369 176.117 -0.119 0.000 1.115 48 I CA 1.599 62.829 61.300 -0.118 0.000 1.392 48 I CB -1.379 36.574 38.000 -0.079 0.000 1.065 48 I HN 0.300 nan 8.210 nan 0.000 0.418 49 D N 1.283 121.651 120.400 -0.054 0.000 2.092 49 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 49 D C 2.188 178.468 176.300 -0.032 0.000 0.994 49 D CA 1.912 55.888 54.000 -0.039 0.000 0.828 49 D CB 0.096 40.890 40.800 -0.009 0.000 0.963 49 D HN 0.242 nan 8.370 nan 0.000 0.450 50 A N 0.525 123.353 122.820 0.014 0.000 1.908 50 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 50 A C 2.409 179.983 177.584 -0.016 0.000 1.181 50 A CA 2.641 54.724 52.037 0.076 0.000 0.627 50 A CB -1.051 18.085 19.000 0.227 0.000 0.818 50 A HN 0.354 nan 8.150 nan 0.000 0.445 51 A N -0.416 122.211 122.820 -0.322 0.000 1.930 51 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 51 A C 2.146 179.553 177.584 -0.296 0.000 1.175 51 A CA 1.371 52.992 52.037 -0.693 0.000 0.627 51 A CB -0.539 17.721 19.000 -1.233 0.000 0.815 51 A HN 0.470 nan 8.150 nan 0.000 0.443 52 L N -1.155 119.946 121.223 -0.204 0.000 2.093 52 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 52 L C 2.803 179.635 176.870 -0.063 0.000 1.085 52 L CA 1.298 56.062 54.840 -0.126 0.000 0.755 52 L CB -0.426 41.570 42.059 -0.105 0.000 0.904 52 L HN 0.348 nan 8.230 nan 0.000 0.435 53 R N -0.175 120.303 120.500 -0.037 0.000 2.115 53 R HA -0.062 4.278 4.340 -0.000 0.000 0.230 53 R C 2.417 178.731 176.300 0.023 0.000 1.111 53 R CA 1.064 57.166 56.100 0.003 0.000 0.976 53 R CB -0.351 29.959 30.300 0.017 0.000 0.870 53 R HN 0.322 nan 8.270 nan 0.000 0.445 54 A N 0.445 123.284 122.820 0.032 0.000 1.930 54 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 54 A C 2.262 179.875 177.584 0.049 0.000 1.175 54 A CA 1.137 53.218 52.037 0.073 0.000 0.627 54 A CB -0.668 18.427 19.000 0.158 0.000 0.815 54 A HN 0.413 nan 8.150 nan 0.000 0.443 55 C N -1.191 118.115 119.300 0.010 0.000 2.429 55 C HA -0.052 4.408 4.460 -0.000 0.000 0.277 55 C C 2.793 177.799 174.990 0.027 0.000 1.262 55 C CA 1.395 60.416 59.018 0.005 0.000 1.733 55 C CB -1.132 26.583 27.740 -0.042 0.000 2.010 55 C HN 0.731 nan 8.230 nan 0.000 0.483 56 R N 1.434 121.949 120.500 0.025 0.000 2.073 56 R HA -0.051 4.289 4.340 -0.000 0.000 0.234 56 R C 2.280 178.605 176.300 0.042 0.000 1.134 56 R CA 1.606 57.731 56.100 0.041 0.000 0.952 56 R CB -0.576 29.745 30.300 0.035 0.000 0.850 56 R HN 0.474 nan 8.270 nan 0.000 0.433 57 R N -0.171 120.353 120.500 0.039 0.000 2.193 57 R HA -0.045 4.295 4.340 -0.000 0.000 0.229 57 R C 1.522 177.848 176.300 0.043 0.000 1.110 57 R CA 1.176 57.300 56.100 0.039 0.000 0.988 57 R CB -0.209 30.115 30.300 0.040 0.000 0.871 57 R HN 0.274 nan 8.270 nan 0.000 0.458 58 L N 0.775 122.027 121.223 0.049 0.000 2.628 58 L HA 0.118 4.458 4.340 -0.000 0.000 0.229 58 L C -0.239 176.663 176.870 0.053 0.000 1.137 58 L CA -0.194 54.678 54.840 0.053 0.000 0.909 58 L CB 0.021 42.117 42.059 0.061 0.000 1.137 58 L HN 0.161 nan 8.230 nan 0.000 0.470 59 N N 1.034 119.766 118.700 0.054 0.000 2.721 59 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 59 N C -0.226 175.331 175.510 0.079 0.000 1.072 59 N CA 0.952 54.039 53.050 0.063 0.000 0.710 59 N CB -1.136 37.382 38.487 0.051 0.000 0.993 59 N HN 0.331 nan 8.380 nan 0.000 0.547 60 D N -0.362 120.084 120.400 0.078 0.000 2.462 60 D HA 0.204 4.844 4.640 -0.000 0.000 0.249 60 D C 0.626 176.976 176.300 0.083 0.000 1.117 60 D CA -0.661 53.386 54.000 0.078 0.000 0.900 60 D CB -0.139 40.689 40.800 0.045 0.000 1.039 60 D HN 0.074 nan 8.370 nan 0.000 0.516 61 F N 3.683 123.635 119.950 0.004 0.000 2.113 61 F HA -0.023 4.504 4.527 -0.000 0.000 0.297 61 F C 1.994 177.792 175.800 -0.002 0.000 1.103 61 F CA 1.651 59.650 58.000 -0.000 0.000 1.248 61 F CB 0.007 39.007 39.000 0.000 0.000 0.999 61 F HN 0.387 nan 8.300 nan 0.000 0.475 62 A N -0.318 122.511 122.820 0.015 0.000 1.917 62 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 62 A C 2.347 179.835 177.584 -0.160 0.000 1.182 62 A CA 2.226 54.220 52.037 -0.072 0.000 0.633 62 A CB -1.348 17.688 19.000 0.059 0.000 0.819 62 A HN 0.455 nan 8.150 nan 0.000 0.448 63 S N -0.338 115.296 115.700 -0.110 0.000 2.399 63 S HA 0.010 4.480 4.470 -0.000 0.000 0.231 63 S C 2.228 176.732 174.600 -0.159 0.000 1.022 63 S CA 1.020 59.158 58.200 -0.104 0.000 0.983 63 S CB -0.396 62.772 63.200 -0.054 0.000 0.803 63 S HN 0.806 nan 8.310 nan 0.000 0.480 64 A N 1.100 123.781 122.820 -0.231 0.000 1.902 64 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 64 A C 2.305 179.728 177.584 -0.269 0.000 1.181 64 A CA 1.405 53.291 52.037 -0.252 0.000 0.623 64 A CB -0.781 18.043 19.000 -0.294 0.000 0.818 64 A HN 0.353 nan 8.150 nan 0.000 0.443 65 V N -0.225 119.465 119.914 -0.372 0.000 2.358 65 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 65 V C 2.631 178.636 176.094 -0.148 0.000 1.047 65 V CA 2.253 64.390 62.300 -0.272 0.000 1.035 65 V CB -0.777 30.854 31.823 -0.319 0.000 0.658 65 V HN 0.596 nan 8.190 nan 0.000 0.452 66 R N 0.277 120.692 120.500 -0.141 0.000 2.096 66 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 66 R C 2.009 178.254 176.300 -0.091 0.000 1.127 66 R CA 1.621 57.663 56.100 -0.097 0.000 0.968 66 R CB -0.575 29.675 30.300 -0.084 0.000 0.861 66 R HN 0.515 nan 8.270 nan 0.000 0.440 67 I N -0.076 120.430 120.570 -0.107 0.000 2.315 67 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 67 I C 1.827 177.904 176.117 -0.067 0.000 1.117 67 I CA 1.015 62.253 61.300 -0.103 0.000 1.404 67 I CB -0.151 37.763 38.000 -0.142 0.000 1.071 67 I HN 0.196 nan 8.210 nan 0.000 0.419 68 L N 0.154 121.348 121.223 -0.048 0.000 2.056 68 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 68 L C 2.452 179.356 176.870 0.056 0.000 1.078 68 L CA 1.406 56.274 54.840 0.046 0.000 0.749 68 L CB -0.571 41.520 42.059 0.053 0.000 0.901 68 L HN 0.254 nan 8.230 nan 0.000 0.433 69 E N -0.435 119.744 120.200 -0.035 0.000 2.077 69 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 69 E C 2.258 178.789 176.600 -0.116 0.000 0.989 69 E CA 1.274 57.612 56.400 -0.104 0.000 0.800 69 E CB -0.131 29.515 29.700 -0.090 0.000 0.746 69 E HN 0.218 nan 8.360 nan 0.000 0.452 70 V N 0.568 120.434 119.914 -0.079 0.000 2.515 70 V HA -0.187 3.933 4.120 -0.000 0.000 0.250 70 V C 2.160 178.220 176.094 -0.055 0.000 1.058 70 V CA 1.097 63.353 62.300 -0.073 0.000 1.064 70 V CB 0.075 31.855 31.823 -0.072 0.000 0.675 70 V HN 0.105 nan 8.190 nan 0.000 0.461 71 V N 0.158 120.060 119.914 -0.020 0.000 2.295 71 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 71 V C 2.413 178.529 176.094 0.037 0.000 1.049 71 V CA 2.611 64.933 62.300 0.037 0.000 1.024 71 V CB -0.697 31.193 31.823 0.113 0.000 0.648 71 V HN 0.616 nan 8.190 nan 0.000 0.447 72 K N 0.070 120.425 120.400 -0.075 0.000 2.026 72 K HA -0.282 4.038 4.320 -0.000 0.000 0.208 72 K C 1.936 178.436 176.600 -0.167 0.000 1.048 72 K CA 2.319 58.425 56.287 -0.302 0.000 0.929 72 K CB -0.337 31.635 32.500 -0.880 0.000 0.713 72 K HN 0.533 nan 8.250 nan 0.000 0.439 73 D N 0.192 120.505 120.400 -0.144 0.000 2.123 73 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 73 D C 1.621 177.890 176.300 -0.052 0.000 0.992 73 D CA 1.190 55.132 54.000 -0.097 0.000 0.833 73 D CB 0.216 40.962 40.800 -0.089 0.000 0.954 73 D HN 0.043 nan 8.370 nan 0.000 0.455 74 K N 0.056 120.435 120.400 -0.034 0.000 2.360 74 K HA -0.022 4.298 4.320 -0.000 0.000 0.201 74 K C 1.779 178.393 176.600 0.024 0.000 1.046 74 K CA 0.774 57.056 56.287 -0.008 0.000 0.945 74 K CB -0.214 32.283 32.500 -0.006 0.000 0.750 74 K HN 0.217 nan 8.250 nan 0.000 0.464 75 A N 0.653 123.493 122.820 0.034 0.000 2.067 75 A HA 0.166 4.486 4.320 -0.000 0.000 0.217 75 A C 1.466 179.100 177.584 0.083 0.000 1.156 75 A CA 1.353 53.442 52.037 0.085 0.000 0.683 75 A CB -0.437 18.622 19.000 0.099 0.000 0.808 75 A HN 0.368 nan 8.150 nan 0.000 0.455 76 G N 0.301 109.107 108.800 0.010 0.000 2.629 76 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.313 76 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.313 76 G C -0.625 174.222 174.900 -0.088 0.000 1.217 76 G CA 0.538 45.616 45.100 -0.037 0.000 0.994 76 G HN 0.537 nan 8.290 nan 0.000 0.549 77 P HA 0.126 nan 4.420 nan 0.000 0.249 77 P C 0.073 177.180 177.300 -0.321 0.000 1.229 77 P CA 0.769 63.711 63.100 -0.264 0.000 0.788 77 P CB -0.125 31.395 31.700 -0.301 0.000 1.072 78 H N 0.832 119.905 119.070 0.005 0.000 2.923 78 H HA 0.216 4.772 4.556 -0.000 0.000 0.251 78 H C 1.300 176.647 175.328 0.032 0.000 1.741 78 H CA -0.177 55.879 56.048 0.013 0.000 1.387 78 H CB 0.243 30.011 29.762 0.009 0.000 1.740 78 H HN -0.013 nan 8.280 nan 0.000 0.544 79 K N 1.477 121.928 120.400 0.086 0.000 2.442 79 K HA -0.142 4.178 4.320 -0.000 0.000 0.198 79 K C 1.643 178.315 176.600 0.121 0.000 1.044 79 K CA 0.899 57.239 56.287 0.088 0.000 0.948 79 K CB 0.273 32.804 32.500 0.051 0.000 0.762 79 K HN 0.641 nan 8.250 nan 0.000 0.472 80 E N 1.082 121.355 120.200 0.121 0.000 2.478 80 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 80 E C 1.569 178.252 176.600 0.137 0.000 1.045 80 E CA 0.539 57.005 56.400 0.110 0.000 0.868 80 E CB -0.172 29.573 29.700 0.075 0.000 0.885 80 E HN 0.350 nan 8.360 nan 0.000 0.505 81 I N 0.160 120.826 120.570 0.159 0.000 2.235 81 I HA -0.205 3.965 4.170 -0.000 0.000 0.241 81 I C 2.581 178.836 176.117 0.230 0.000 1.085 81 I CA 1.174 62.582 61.300 0.180 0.000 1.378 81 I CB -0.495 37.598 38.000 0.155 0.000 1.076 81 I HN 0.008 nan 8.210 nan 0.000 0.415 82 Y N 2.632 122.981 120.300 0.081 0.000 2.097 82 Y HA -0.215 4.335 4.550 -0.000 0.000 0.282 82 Y C -0.490 175.435 175.900 0.042 0.000 1.152 82 Y CA 1.953 60.082 58.100 0.048 0.000 1.136 82 Y CB -1.354 37.120 38.460 0.024 0.000 0.975 82 Y HN 0.081 nan 8.280 nan 0.000 0.498 83 P HA -0.204 nan 4.420 nan 0.000 0.219 83 P C 0.938 178.188 177.300 -0.083 0.000 1.146 83 P CA 1.741 64.778 63.100 -0.106 0.000 0.808 83 P CB -0.329 31.381 31.700 0.017 0.000 0.779 84 Y N -0.091 120.168 120.300 -0.068 0.000 2.220 84 Y HA -0.140 4.410 4.550 0.000 0.000 0.291 84 Y C 1.980 177.836 175.900 -0.074 0.000 1.129 84 Y CA 1.180 59.248 58.100 -0.053 0.000 1.161 84 Y CB -0.928 37.520 38.460 -0.020 0.000 0.997 84 Y HN -0.295 nan 8.280 nan 0.000 0.522 85 V N 0.669 120.451 119.914 -0.220 0.000 2.295 85 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 85 V C 2.413 178.308 176.094 -0.332 0.000 1.049 85 V CA 1.856 64.000 62.300 -0.260 0.000 1.024 85 V CB -0.669 31.122 31.823 -0.053 0.000 0.648 85 V HN 0.432 nan 8.190 nan 0.000 0.447 86 I N 0.098 120.442 120.570 -0.376 0.000 2.286 86 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 86 I C 2.538 178.490 176.117 -0.276 0.000 1.115 86 I CA 1.805 62.890 61.300 -0.358 0.000 1.392 86 I CB -1.167 36.540 38.000 -0.488 0.000 1.065 86 I HN 0.528 nan 8.210 nan 0.000 0.418 87 Q N 0.962 120.585 119.800 -0.294 0.000 2.050 87 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 87 Q C 1.869 177.713 176.000 -0.260 0.000 0.980 87 Q CA 1.518 57.176 55.803 -0.241 0.000 0.840 87 Q CB 0.105 28.712 28.738 -0.218 0.000 0.898 87 Q HN 0.377 nan 8.270 nan 0.000 0.424 88 E N 0.464 120.428 120.200 -0.394 0.000 2.204 88 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 88 E C 1.896 178.382 176.600 -0.190 0.000 0.989 88 E CA 0.703 56.913 56.400 -0.316 0.000 0.824 88 E CB 0.005 29.434 29.700 -0.452 0.000 0.756 88 E HN 0.463 nan 8.360 nan 0.000 0.477 89 L N -0.058 121.053 121.223 -0.187 0.000 2.567 89 L HA 0.089 4.429 4.340 -0.000 0.000 0.225 89 L C 2.245 179.054 176.870 -0.101 0.000 1.119 89 L CA -0.098 54.665 54.840 -0.128 0.000 0.871 89 L CB 0.025 42.005 42.059 -0.131 0.000 1.036 89 L HN -0.036 nan 8.230 nan 0.000 0.459 90 R N 1.074 121.508 120.500 -0.110 0.000 2.113 90 R HA -0.190 4.150 4.340 -0.000 0.000 0.244 90 R C -0.587 175.681 176.300 -0.053 0.000 1.142 90 R CA 2.128 58.180 56.100 -0.080 0.000 0.953 90 R CB -1.409 28.844 30.300 -0.080 0.000 0.860 90 R HN 0.196 nan 8.270 nan 0.000 0.438 91 P HA -0.068 nan 4.420 nan 0.000 0.216 91 P C 0.944 178.229 177.300 -0.025 0.000 1.153 91 P CA 1.621 64.702 63.100 -0.031 0.000 0.848 91 P CB 0.019 31.702 31.700 -0.029 0.000 0.787 92 T N -0.450 114.085 114.554 -0.031 0.000 2.777 92 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 92 T C 1.712 176.400 174.700 -0.020 0.000 1.040 92 T CA 1.018 63.104 62.100 -0.024 0.000 1.141 92 T CB -0.884 67.964 68.868 -0.032 0.000 0.868 92 T HN 0.032 nan 8.240 nan 0.000 0.444 93 L N 0.886 122.091 121.223 -0.030 0.000 2.046 93 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 93 L C 2.376 179.247 176.870 0.002 0.000 1.077 93 L CA 1.511 56.341 54.840 -0.017 0.000 0.747 93 L CB -0.727 41.313 42.059 -0.031 0.000 0.896 93 L HN 0.362 nan 8.230 nan 0.000 0.432 94 N N -0.451 118.245 118.700 -0.006 0.000 2.106 94 N HA -0.231 4.509 4.740 -0.000 0.000 0.188 94 N C 1.852 177.366 175.510 0.006 0.000 1.029 94 N CA 1.059 54.109 53.050 0.001 0.000 0.848 94 N CB -0.044 38.438 38.487 -0.007 0.000 1.007 94 N HN 0.332 nan 8.380 nan 0.000 0.423 95 E N 1.169 121.370 120.200 0.002 0.000 2.058 95 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 95 E C 1.530 178.139 176.600 0.016 0.000 0.997 95 E CA 1.039 57.443 56.400 0.006 0.000 0.801 95 E CB 0.001 29.703 29.700 0.003 0.000 0.746 95 E HN 0.364 nan 8.360 nan 0.000 0.450 96 L N -0.669 120.566 121.223 0.021 0.000 2.558 96 L HA 0.194 4.534 4.340 -0.000 0.000 0.225 96 L C 1.352 178.260 176.870 0.064 0.000 1.128 96 L CA 0.340 55.203 54.840 0.038 0.000 0.868 96 L CB 0.162 42.242 42.059 0.035 0.000 1.006 96 L HN 0.399 nan 8.230 nan 0.000 0.454 97 G N 1.498 110.332 108.800 0.057 0.000 2.198 97 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 97 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 97 G C 0.053 175.049 174.900 0.160 0.000 1.042 97 G CA -0.151 44.995 45.100 0.077 0.000 0.791 97 G HN 0.317 nan 8.290 nan 0.000 0.502 98 I N 1.642 122.298 120.570 0.143 0.000 2.312 98 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 98 I C 0.714 176.914 176.117 0.137 0.000 1.031 98 I CA -0.330 61.080 61.300 0.183 0.000 1.293 98 I CB 1.380 39.393 38.000 0.021 0.000 1.403 98 I HN 0.096 nan 8.210 nan 0.000 0.484 99 S N 4.220 120.063 115.700 0.239 0.000 2.545 99 S HA 0.217 4.687 4.470 -0.000 0.000 0.275 99 S C 0.492 175.143 174.600 0.085 0.000 1.299 99 S CA -0.821 57.474 58.200 0.159 0.000 1.048 99 S CB 0.880 64.214 63.200 0.223 0.000 0.938 99 S HN 0.762 nan 8.310 nan 0.000 0.496 100 T N 1.248 115.834 114.554 0.052 0.000 2.802 100 T HA 0.195 4.545 4.350 -0.000 0.000 0.305 100 T C -2.089 172.651 174.700 0.067 0.000 1.053 100 T CA -1.413 60.715 62.100 0.047 0.000 1.058 100 T CB 0.100 68.998 68.868 0.050 0.000 0.988 100 T HN 0.179 nan 8.240 nan 0.000 0.539 101 P HA -0.056 nan 4.420 nan 0.000 0.218 101 P C 1.258 178.594 177.300 0.060 0.000 1.148 101 P CA 0.919 64.051 63.100 0.052 0.000 0.822 101 P CB 0.066 31.784 31.700 0.030 0.000 0.784 102 E N -0.061 120.190 120.200 0.085 0.000 2.031 102 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 102 E C 1.877 178.509 176.600 0.054 0.000 0.994 102 E CA 1.237 57.679 56.400 0.070 0.000 0.800 102 E CB -0.944 28.812 29.700 0.093 0.000 0.752 102 E HN 0.371 nan 8.360 nan 0.000 0.447 103 E N -0.117 120.116 120.200 0.056 0.000 2.267 103 E HA -0.131 4.219 4.350 -0.000 0.000 0.197 103 E C 1.358 177.990 176.600 0.054 0.000 0.998 103 E CA 0.615 57.044 56.400 0.049 0.000 0.830 103 E CB -0.024 29.708 29.700 0.052 0.000 0.751 103 E HN 0.227 nan 8.360 nan 0.000 0.491 104 L N -0.998 120.264 121.223 0.065 0.000 2.607 104 L HA 0.207 4.547 4.340 -0.000 0.000 0.228 104 L C 1.248 178.147 176.870 0.047 0.000 1.123 104 L CA 0.183 55.064 54.840 0.068 0.000 0.890 104 L CB 0.336 42.457 42.059 0.103 0.000 1.103 104 L HN 0.247 nan 8.230 nan 0.000 0.468 105 G N 0.690 109.513 108.800 0.038 0.000 2.153 105 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.252 105 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.252 105 G C 0.628 175.540 174.900 0.021 0.000 0.994 105 G CA 0.285 45.401 45.100 0.026 0.000 0.698 105 G HN 0.357 nan 8.290 nan 0.000 0.521 106 L N 0.728 121.965 121.223 0.023 0.000 2.612 106 L HA 0.209 4.549 4.340 -0.000 0.000 0.230 106 L C 1.932 178.799 176.870 -0.005 0.000 1.140 106 L CA 0.742 55.588 54.840 0.010 0.000 0.896 106 L CB 0.042 42.109 42.059 0.014 0.000 1.065 106 L HN 0.399 nan 8.230 nan 0.000 0.447 107 D N 0.312 120.711 120.400 -0.003 0.000 2.349 107 D HA -0.047 4.593 4.640 -0.000 0.000 0.214 107 D C 0.521 176.812 176.300 -0.015 0.000 1.063 107 D CA -0.087 53.902 54.000 -0.017 0.000 0.847 107 D CB 0.217 41.014 40.800 -0.004 0.000 0.933 107 D HN 0.322 nan 8.370 nan 0.000 0.513 108 K N 1.153 121.549 120.400 -0.007 0.000 2.159 108 K HA 0.446 4.766 4.320 -0.000 0.000 0.266 108 K C 0.624 177.218 176.600 -0.009 0.000 0.975 108 K CA -0.961 55.322 56.287 -0.007 0.000 0.865 108 K CB 2.637 35.137 32.500 -0.000 0.000 1.087 108 K HN -0.080 nan 8.250 nan 0.000 0.446 109 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 62.293 62.300 -0.012 0.000 1.235 109 V CB 0.000 31.814 31.823 -0.014 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556