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 3cbi_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.657 174.600 0.094 0.000 1.055 1 S CA 0.000 58.212 58.200 0.020 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 2 L N 0.655 121.964 121.223 0.143 0.000 2.079 2 L HA 0.054 4.392 4.340 -0.003 0.000 0.210 2 L C 2.432 179.397 176.870 0.157 0.000 1.081 2 L CA 1.815 56.789 54.840 0.224 0.000 0.752 2 L CB -1.475 40.692 42.059 0.181 0.000 0.896 2 L HN 0.811 nan 8.230 nan 0.000 0.433 3 L N -0.676 120.590 121.223 0.072 0.000 2.083 3 L HA -0.193 4.145 4.340 -0.003 0.000 0.209 3 L C 2.341 179.237 176.870 0.043 0.000 1.083 3 L CA 1.632 56.495 54.840 0.039 0.000 0.752 3 L CB -0.383 41.678 42.059 0.003 0.000 0.899 3 L HN 0.202 nan 8.230 nan 0.000 0.433 4 E N -1.242 118.954 120.200 -0.007 0.000 2.072 4 E HA -0.169 4.180 4.350 -0.003 0.000 0.190 4 E C 1.896 178.617 176.600 0.201 0.000 0.982 4 E CA 1.143 57.545 56.400 0.003 0.000 0.803 4 E CB -0.460 28.928 29.700 -0.520 0.000 0.755 4 E HN 0.451 nan 8.360 nan 0.000 0.453 5 F N 0.954 120.939 119.950 0.059 0.000 2.161 5 F HA -0.062 4.464 4.527 -0.002 0.000 0.300 5 F C 2.051 177.885 175.800 0.056 0.000 1.089 5 F CA 1.701 59.764 58.000 0.104 0.000 1.282 5 F CB -0.792 38.307 39.000 0.165 0.000 1.010 5 F HN 0.055 nan 8.300 nan 0.000 0.485 6 G N -0.343 108.491 108.800 0.058 0.000 2.402 6 G HA2 -0.295 3.664 3.960 -0.003 0.000 0.216 6 G HA3 -0.295 3.664 3.960 -0.003 0.000 0.216 6 G C 1.786 176.667 174.900 -0.033 0.000 1.162 6 G CA 0.793 45.849 45.100 -0.074 0.000 0.777 6 G HN 0.387 nan 8.290 nan 0.000 0.539 7 K N -0.403 120.032 120.400 0.058 0.000 2.026 7 K HA -0.002 4.316 4.320 -0.003 0.000 0.208 7 K C 2.470 179.129 176.600 0.098 0.000 1.048 7 K CA 1.240 57.583 56.287 0.094 0.000 0.929 7 K CB -0.267 32.328 32.500 0.159 0.000 0.713 7 K HN 0.299 nan 8.250 nan 0.000 0.439 8 M N 0.484 120.149 119.600 0.108 0.000 2.255 8 M HA -0.259 4.219 4.480 -0.003 0.000 0.260 8 M C 1.810 178.076 176.300 -0.058 0.000 1.069 8 M CA 1.815 57.116 55.300 0.001 0.000 1.089 8 M CB -0.280 32.271 32.600 -0.081 0.000 1.269 8 M HN 0.148 nan 8.290 nan 0.000 0.434 9 I N 0.488 120.957 120.570 -0.168 0.000 2.181 9 I HA -0.322 3.847 4.170 -0.003 0.000 0.247 9 I C 2.274 178.313 176.117 -0.130 0.000 1.081 9 I CA 1.505 62.669 61.300 -0.228 0.000 1.340 9 I CB -1.467 36.267 38.000 -0.442 0.000 1.036 9 I HN 0.431 nan 8.210 nan 0.000 0.417 10 L N 0.371 121.547 121.223 -0.079 0.000 2.005 10 L HA -0.161 4.177 4.340 -0.003 0.000 0.207 10 L C 2.426 179.289 176.870 -0.013 0.000 1.072 10 L CA 1.694 56.512 54.840 -0.036 0.000 0.744 10 L CB -0.722 41.328 42.059 -0.015 0.000 0.895 10 L HN 0.271 nan 8.230 nan 0.000 0.433 11 E N -0.464 119.744 120.200 0.014 0.000 2.033 11 E HA -0.250 4.098 4.350 -0.003 0.000 0.199 11 E C 2.087 178.696 176.600 0.016 0.000 1.011 11 E CA 1.667 58.088 56.400 0.034 0.000 0.815 11 E CB -0.219 29.534 29.700 0.089 0.000 0.755 11 E HN 0.515 nan 8.360 nan 0.000 0.451 12 E N -0.208 119.993 120.200 0.001 0.000 2.051 12 E HA -0.137 4.212 4.350 -0.003 0.000 0.192 12 E C 2.329 178.924 176.600 -0.008 0.000 0.991 12 E CA 1.873 58.271 56.400 -0.005 0.000 0.799 12 E CB -0.338 29.351 29.700 -0.018 0.000 0.748 12 E HN 0.410 nan 8.360 nan 0.000 0.449 13 T N -2.404 112.137 114.554 -0.022 0.000 3.065 13 T HA 0.345 4.693 4.350 -0.003 0.000 0.252 13 T C 1.035 175.718 174.700 -0.028 0.000 1.099 13 T CA 0.608 62.696 62.100 -0.020 0.000 1.063 13 T CB 0.340 69.191 68.868 -0.027 0.000 0.948 13 T HN 0.317 nan 8.240 nan 0.000 0.506 17 L N 2.097 123.300 121.223 -0.034 0.000 2.397 17 L HA 0.146 4.484 4.340 -0.003 0.000 0.271 17 L C 1.665 178.536 176.870 0.001 0.000 1.148 17 L CA 0.118 54.947 54.840 -0.020 0.000 0.825 17 L CB 0.989 43.037 42.059 -0.020 0.000 1.117 17 L HN 1.020 nan 8.230 nan 0.000 0.456 18 A N 4.282 127.092 122.820 -0.017 0.000 1.903 18 A HA -0.205 4.114 4.320 -0.003 0.000 0.219 18 A C 1.963 179.554 177.584 0.011 0.000 1.191 18 A CA 1.784 53.805 52.037 -0.026 0.000 0.638 18 A CB -0.498 18.442 19.000 -0.100 0.000 0.823 18 A HN 0.780 nan 8.150 nan 0.000 0.451 19 I N 0.074 120.640 120.570 -0.007 0.000 2.086 19 I HA -0.132 4.036 4.170 -0.003 0.000 0.233 19 I C -0.302 175.808 176.117 -0.012 0.000 1.060 19 I CA 1.680 62.974 61.300 -0.010 0.000 1.326 19 I CB -0.838 37.154 38.000 -0.013 0.000 1.067 19 I HN 0.264 nan 8.210 nan 0.000 0.398 20 P HA -0.046 nan 4.420 nan 0.000 0.219 20 P C 1.599 178.896 177.300 -0.006 0.000 1.150 20 P CA 1.396 64.493 63.100 -0.005 0.000 0.814 20 P CB -0.024 31.677 31.700 0.001 0.000 0.787 21 S N -1.527 114.140 115.700 -0.054 0.000 2.419 21 S HA -0.104 4.365 4.470 -0.003 0.000 0.233 21 S C 0.847 175.148 174.600 -0.498 0.000 1.016 21 S CA 1.188 59.266 58.200 -0.203 0.000 0.974 21 S CB -0.648 62.369 63.200 -0.305 0.000 0.786 21 S HN 0.276 nan 8.310 nan 0.000 0.492 22 Y N -0.980 119.286 120.300 -0.056 0.000 2.729 22 Y HA 0.218 4.766 4.550 -0.002 0.000 0.266 22 Y C 1.820 177.699 175.900 -0.036 0.000 1.064 22 Y CA -0.077 57.949 58.100 -0.122 0.000 1.251 22 Y CB 0.120 38.296 38.460 -0.474 0.000 1.379 22 Y HN 0.261 nan 8.280 nan 0.000 0.569 23 S N -0.891 114.849 115.700 0.067 0.000 2.593 23 S HA 0.012 4.480 4.470 -0.003 0.000 0.217 23 S C 1.259 175.752 174.600 -0.177 0.000 0.966 23 S CA 0.790 58.975 58.200 -0.024 0.000 0.914 23 S CB -0.119 63.040 63.200 -0.068 0.000 0.776 23 S HN 0.261 nan 8.310 nan 0.000 0.523 24 S N -1.494 114.184 115.700 -0.037 0.000 2.820 24 S HA 0.273 4.742 4.470 -0.003 0.000 0.265 24 S C -0.035 174.858 174.600 0.490 0.000 1.043 24 S CA -0.575 57.621 58.200 -0.008 0.000 1.245 24 S CB -0.834 62.345 63.200 -0.035 0.000 1.187 24 S HN 0.390 nan 8.310 nan 0.000 0.673 25 Y N 3.918 124.338 120.300 0.201 0.000 2.993 25 Y HA 0.294 4.843 4.550 -0.002 0.000 0.340 25 Y C 1.556 177.573 175.900 0.194 0.000 1.273 25 Y CA 1.870 60.065 58.100 0.158 0.000 1.545 25 Y CB -0.348 38.151 38.460 0.065 0.000 1.275 25 Y HN 0.674 nan 8.280 nan 0.000 0.617 26 G N 3.217 112.040 108.800 0.038 0.000 2.568 26 G HA2 -0.368 3.590 3.960 -0.003 0.000 0.334 26 G HA3 -0.368 3.590 3.960 -0.003 0.000 0.334 26 G C 1.004 175.930 174.900 0.043 0.000 1.348 26 G CA 0.316 45.322 45.100 -0.156 0.000 0.949 26 G HN 0.958 nan 8.290 nan 0.000 0.532 27 c N -1.829 116.731 118.600 -0.067 0.000 2.590 27 c HA 0.363 4.932 4.570 -0.003 0.000 0.272 27 c C 2.140 176.088 174.090 -0.238 0.000 1.338 27 c CA 1.225 57.435 56.329 -0.198 0.000 1.746 27 c CB -1.018 41.284 42.510 -0.347 0.000 2.020 27 c HN 0.505 nan 8.230 nan 0.000 0.531 28 Y N -1.304 119.150 120.300 0.256 0.000 2.444 28 Y HA 0.242 4.791 4.550 -0.003 0.000 0.252 28 Y C 1.463 177.566 175.900 0.338 0.000 1.091 28 Y CA -0.314 57.967 58.100 0.301 0.000 1.276 28 Y CB 0.023 38.663 38.460 0.299 0.000 1.170 28 Y HN 0.100 nan 8.280 nan 0.000 0.517 29 c N 1.567 120.460 118.600 0.488 0.000 2.627 29 c HA 0.436 5.004 4.570 -0.003 0.000 0.404 29 c C 1.692 175.965 174.090 0.306 0.000 1.340 29 c CA 0.905 57.479 56.329 0.409 0.000 1.758 29 c CB -0.431 42.326 42.510 0.412 0.000 2.501 29 c HN 0.961 nan 8.230 nan 0.000 0.588 30 G N 3.619 112.551 108.800 0.221 0.000 4.655 30 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.220 30 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.220 30 G C 0.707 175.668 174.900 0.101 0.000 1.403 30 G CA 0.748 45.878 45.100 0.050 0.000 0.931 30 G HN 0.693 nan 8.290 nan 0.000 0.654 31 W N 0.922 122.309 121.300 0.145 0.000 2.418 31 W HA 0.369 5.027 4.660 -0.003 0.000 0.319 31 W C 2.319 178.909 176.519 0.118 0.000 1.183 31 W CA 2.532 59.941 57.345 0.107 0.000 1.327 31 W CB -1.064 28.430 29.460 0.056 0.000 1.163 31 W HN 1.706 nan 8.180 nan 0.000 0.479 32 G N -0.221 108.836 108.800 0.428 0.000 2.742 32 G HA2 0.060 4.018 3.960 -0.003 0.000 0.255 32 G HA3 0.060 4.018 3.960 -0.003 0.000 0.255 32 G C 1.024 176.013 174.900 0.149 0.000 1.322 32 G CA 1.379 46.699 45.100 0.367 0.000 0.967 32 G HN 1.347 nan 8.290 nan 0.000 0.556 33 G N 0.200 109.125 108.800 0.209 0.000 2.815 33 G HA2 0.092 4.050 3.960 -0.003 0.000 0.326 33 G HA3 0.092 4.050 3.960 -0.003 0.000 0.326 33 G C 0.355 175.325 174.900 0.117 0.000 1.191 33 G CA 2.703 47.876 45.100 0.122 0.000 0.965 33 G HN 2.282 nan 8.290 nan 0.000 0.564 34 K N 0.053 120.384 120.400 -0.114 0.000 2.466 34 K HA 0.857 5.176 4.320 -0.003 0.000 0.260 34 K C 0.208 176.668 176.600 -0.233 0.000 1.011 34 K CA 0.292 56.544 56.287 -0.059 0.000 0.871 34 K CB 1.453 33.955 32.500 0.003 0.000 1.404 34 K HN 2.479 nan 8.250 nan 0.000 0.450 35 G N -0.499 108.324 108.800 0.038 0.000 2.479 35 G HA2 0.074 4.032 3.960 -0.003 0.000 0.686 35 G HA3 0.074 4.032 3.960 -0.003 0.000 0.686 35 G C -1.323 173.684 174.900 0.180 0.000 1.295 35 G CA -0.708 44.411 45.100 0.032 0.000 0.922 35 G HN 0.681 nan 8.290 nan 0.000 0.582 36 T N 3.231 117.825 114.554 0.066 0.000 2.733 36 T HA 0.569 4.917 4.350 -0.003 0.000 0.294 36 T C -2.144 172.567 174.700 0.019 0.000 0.956 36 T CA -0.503 61.609 62.100 0.022 0.000 0.987 36 T CB 1.368 70.223 68.868 -0.022 0.000 0.920 36 T HN 0.467 nan 8.240 nan 0.000 0.470 37 P HA 0.043 nan 4.420 nan 0.000 0.261 37 P C 0.929 178.168 177.300 -0.103 0.000 1.173 37 P CA -0.192 62.935 63.100 0.045 0.000 0.760 37 P CB 0.622 32.321 31.700 -0.002 0.000 0.783 38 K N 2.107 122.362 120.400 -0.242 0.000 2.057 38 K HA -0.090 4.229 4.320 -0.003 0.000 0.207 38 K C 0.723 177.122 176.600 -0.335 0.000 1.049 38 K CA 1.813 57.816 56.287 -0.473 0.000 0.931 38 K CB -0.379 31.386 32.500 -1.226 0.000 0.714 38 K HN 0.713 nan 8.250 nan 0.000 0.440 39 D N -3.762 116.508 120.400 -0.217 0.000 2.946 39 D HA 0.314 4.953 4.640 -0.003 0.000 0.337 39 D C 0.611 176.912 176.300 0.002 0.000 1.332 39 D CA -0.018 53.940 54.000 -0.071 0.000 0.935 39 D CB -0.009 40.781 40.800 -0.017 0.000 1.440 39 D HN -0.121 nan 8.370 nan 0.000 0.540 40 A N -0.360 122.483 122.820 0.039 0.000 1.873 40 A HA -0.131 4.187 4.320 -0.003 0.000 0.218 40 A C 1.961 179.592 177.584 0.078 0.000 1.193 40 A CA 2.908 54.977 52.037 0.053 0.000 0.629 40 A CB -1.700 17.338 19.000 0.064 0.000 0.826 40 A HN 0.632 nan 8.150 nan 0.000 0.447 41 T N -0.268 114.340 114.554 0.090 0.000 2.833 41 T HA -0.136 4.212 4.350 -0.003 0.000 0.269 41 T C 1.623 176.389 174.700 0.110 0.000 1.054 41 T CA 1.468 63.628 62.100 0.101 0.000 1.135 41 T CB -0.332 68.455 68.868 -0.136 0.000 0.869 41 T HN 0.534 nan 8.240 nan 0.000 0.466 42 D N 0.676 121.138 120.400 0.104 0.000 2.277 42 D HA 0.004 4.643 4.640 -0.003 0.000 0.208 42 D C 2.230 178.660 176.300 0.217 0.000 0.962 42 D CA 0.558 54.679 54.000 0.201 0.000 0.865 42 D CB -0.049 40.819 40.800 0.112 0.000 0.939 42 D HN 0.212 nan 8.370 nan 0.000 0.510 43 R N -0.837 119.742 120.500 0.133 0.000 2.153 43 R HA 0.025 4.364 4.340 -0.003 0.000 0.218 43 R C 2.440 178.823 176.300 0.138 0.000 1.072 43 R CA 0.761 56.930 56.100 0.115 0.000 0.990 43 R CB -0.155 30.167 30.300 0.036 0.000 0.889 43 R HN 0.205 nan 8.270 nan 0.000 0.452 44 c N -0.868 117.789 118.600 0.096 0.000 2.436 44 c HA -0.150 4.419 4.570 -0.003 0.000 0.277 44 c C 2.706 176.808 174.090 0.020 0.000 1.241 44 c CA 0.387 56.706 56.329 -0.015 0.000 1.721 44 c CB -0.942 41.466 42.510 -0.171 0.000 2.043 44 c HN 0.628 nan 8.230 nan 0.000 0.472 45 c N 0.200 118.893 118.600 0.154 0.000 2.403 45 c HA -0.182 4.386 4.570 -0.003 0.000 0.277 45 c C 2.443 176.631 174.090 0.163 0.000 1.248 45 c CA 1.334 57.796 56.329 0.222 0.000 1.762 45 c CB -1.725 41.010 42.510 0.376 0.000 2.014 45 c HN 0.676 nan 8.230 nan 0.000 0.486 46 F N 1.499 121.447 119.950 -0.003 0.000 2.102 46 F HA -0.152 4.374 4.527 -0.002 0.000 0.298 46 F C 2.185 177.878 175.800 -0.178 0.000 1.105 46 F CA 1.960 59.808 58.000 -0.254 0.000 1.239 46 F CB -0.421 38.350 39.000 -0.382 0.000 0.991 46 F HN 0.061 nan 8.300 nan 0.000 0.474 47 V N 0.228 120.091 119.914 -0.084 0.000 2.358 47 V HA -0.319 3.799 4.120 -0.003 0.000 0.246 47 V C 2.581 178.546 176.094 -0.216 0.000 1.047 47 V CA 2.229 64.431 62.300 -0.162 0.000 1.035 47 V CB -1.202 30.590 31.823 -0.052 0.000 0.658 47 V HN 0.513 nan 8.190 nan 0.000 0.452 48 H N 0.326 119.233 119.070 -0.272 0.000 2.352 48 H HA -0.212 4.343 4.556 -0.002 0.000 0.299 48 H C 2.149 177.189 175.328 -0.480 0.000 1.097 48 H CA 2.155 57.973 56.048 -0.382 0.000 1.311 48 H CB -0.077 29.466 29.762 -0.365 0.000 1.377 48 H HN 0.429 nan 8.280 nan 0.000 0.504 49 D N 0.226 120.433 120.400 -0.322 0.000 2.092 49 D HA -0.152 4.486 4.640 -0.003 0.000 0.193 49 D C 2.545 178.649 176.300 -0.326 0.000 0.994 49 D CA 1.412 55.226 54.000 -0.309 0.000 0.828 49 D CB -0.554 40.136 40.800 -0.184 0.000 0.963 49 D HN 0.386 nan 8.370 nan 0.000 0.450 50 c N 0.584 118.932 118.600 -0.421 0.000 2.401 50 c HA -0.196 4.372 4.570 -0.003 0.000 0.276 50 c C 3.092 177.040 174.090 -0.236 0.000 1.233 50 c CA 0.301 56.416 56.329 -0.357 0.000 1.753 50 c CB -1.109 41.131 42.510 -0.450 0.000 2.029 50 c HN 0.512 nan 8.230 nan 0.000 0.478 51 c N -0.421 118.017 118.600 -0.270 0.000 2.429 51 c HA -0.134 4.435 4.570 -0.003 0.000 0.277 51 c C 2.598 176.636 174.090 -0.087 0.000 1.262 51 c CA 0.935 57.144 56.329 -0.201 0.000 1.733 51 c CB -1.470 40.882 42.510 -0.264 0.000 2.010 51 c HN 0.667 nan 8.230 nan 0.000 0.483 52 Y N 1.005 121.093 120.300 -0.354 0.000 2.421 52 Y HA 0.085 4.634 4.550 -0.002 0.000 0.292 52 Y C 2.586 178.376 175.900 -0.183 0.000 1.136 52 Y CA 1.046 58.974 58.100 -0.286 0.000 1.255 52 Y CB -1.432 36.844 38.460 -0.307 0.000 0.991 52 Y HN 0.440 nan 8.280 nan 0.000 0.552 53 G N -0.242 108.549 108.800 -0.015 0.000 2.421 53 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.217 53 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.217 53 G C 1.608 176.479 174.900 -0.047 0.000 1.143 53 G CA 0.518 45.594 45.100 -0.040 0.000 0.784 53 G HN 0.257 nan 8.290 nan 0.000 0.541 54 N N 0.182 118.847 118.700 -0.059 0.000 2.573 54 N HA 0.028 4.767 4.740 -0.003 0.000 0.187 54 N C 0.219 175.697 175.510 -0.054 0.000 1.107 54 N CA 0.413 53.429 53.050 -0.056 0.000 0.918 54 N CB -0.033 38.416 38.487 -0.063 0.000 0.966 54 N HN 0.272 nan 8.380 nan 0.000 0.448 55 L N 1.414 122.602 121.223 -0.058 0.000 2.342 55 L HA 0.510 4.849 4.340 -0.003 0.000 0.276 55 L C -2.429 174.401 176.870 -0.066 0.000 0.997 55 L CA -1.459 53.339 54.840 -0.070 0.000 0.838 55 L CB 2.402 44.400 42.059 -0.102 0.000 1.224 55 L HN -0.152 nan 8.230 nan 0.000 0.416 68 P HA -0.270 nan 4.420 nan 0.000 0.222 68 P C 1.191 178.308 177.300 -0.305 0.000 1.159 68 P CA 1.617 64.359 63.100 -0.596 0.000 0.920 68 P CB 0.476 31.319 31.700 -1.430 0.000 0.793 69 K N -0.575 119.733 120.400 -0.153 0.000 2.211 69 K HA -0.068 4.250 4.320 -0.003 0.000 0.203 69 K C 2.409 179.021 176.600 0.020 0.000 1.050 69 K CA 1.800 58.099 56.287 0.019 0.000 0.945 69 K CB -0.192 32.346 32.500 0.063 0.000 0.732 69 K HN 0.283 nan 8.250 nan 0.000 0.451 70 S N -0.128 115.563 115.700 -0.014 0.000 2.599 70 S HA -0.030 4.438 4.470 -0.003 0.000 0.236 70 S C 0.443 175.041 174.600 -0.004 0.000 1.077 70 S CA -0.276 57.923 58.200 -0.002 0.000 0.906 70 S CB 0.121 63.319 63.200 -0.003 0.000 0.804 70 S HN 0.054 nan 8.310 nan 0.000 0.497 71 D N 2.787 123.183 120.400 -0.007 0.000 2.412 71 D HA 0.136 4.774 4.640 -0.003 0.000 0.257 71 D C -0.244 176.085 176.300 0.049 0.000 1.217 71 D CA 0.276 54.286 54.000 0.017 0.000 0.897 71 D CB 0.425 41.233 40.800 0.013 0.000 1.132 71 D HN 0.339 nan 8.370 nan 0.000 0.493 72 R N 3.327 123.838 120.500 0.017 0.000 2.340 72 R HA 0.291 4.630 4.340 -0.003 0.000 0.300 72 R C -0.472 175.856 176.300 0.047 0.000 1.069 72 R CA -0.497 55.581 56.100 -0.035 0.000 0.984 72 R CB 0.660 30.932 30.300 -0.046 0.000 1.003 72 R HN 0.462 nan 8.270 nan 0.000 0.459 73 Y N -0.826 119.511 120.300 0.061 0.000 2.570 73 Y HA 0.522 5.071 4.550 -0.003 0.000 0.345 73 Y C -0.717 175.242 175.900 0.098 0.000 1.014 73 Y CA -1.557 56.585 58.100 0.071 0.000 1.063 73 Y CB 1.200 39.704 38.460 0.073 0.000 1.272 73 Y HN 0.106 nan 8.280 nan 0.000 0.477 74 K N 2.725 123.316 120.400 0.318 0.000 2.240 74 K HA 0.306 4.625 4.320 -0.003 0.000 0.271 74 K C -1.649 175.134 176.600 0.305 0.000 1.018 74 K CA -0.521 55.882 56.287 0.193 0.000 0.874 74 K CB 1.332 33.886 32.500 0.090 0.000 1.098 74 K HN 0.923 nan 8.250 nan 0.000 0.458 75 Y N 0.257 120.667 120.300 0.183 0.000 2.562 75 Y HA 0.567 5.115 4.550 -0.003 0.000 0.345 75 Y C -1.049 174.908 175.900 0.095 0.000 1.045 75 Y CA -1.343 56.849 58.100 0.154 0.000 1.028 75 Y CB 1.398 39.997 38.460 0.232 0.000 1.297 75 Y HN 0.507 nan 8.280 nan 0.000 0.463 76 K N 2.130 122.594 120.400 0.106 0.000 2.444 76 K HA 0.646 4.964 4.320 -0.003 0.000 0.252 76 K C -0.484 176.230 176.600 0.189 0.000 0.993 76 K CA -1.083 55.194 56.287 -0.017 0.000 0.847 76 K CB 2.656 35.145 32.500 -0.019 0.000 1.340 76 K HN 0.636 nan 8.250 nan 0.000 0.446 77 R N 0.187 120.761 120.500 0.123 0.000 1.967 77 R HA 0.251 4.590 4.340 -0.003 0.000 0.184 77 R C -0.378 175.975 176.300 0.088 0.000 1.350 77 R CA 0.764 56.951 56.100 0.146 0.000 1.232 77 R CB -0.451 29.921 30.300 0.119 0.000 0.813 77 R HN 0.518 nan 8.270 nan 0.000 0.512 78 V N 2.272 122.220 119.914 0.056 0.000 3.136 78 V HA -0.183 3.935 4.120 -0.003 0.000 0.448 78 V C -0.412 175.702 176.094 0.034 0.000 0.682 78 V CA 0.442 62.765 62.300 0.038 0.000 1.979 78 V CB -0.959 30.887 31.823 0.038 0.000 2.455 78 V HN 0.789 nan 8.190 nan 0.000 0.492 79 N N 1.921 120.637 118.700 0.026 0.000 2.577 79 N HA -0.228 4.511 4.740 -0.003 0.000 0.244 79 N C 1.217 176.740 175.510 0.022 0.000 1.205 79 N CA 2.795 55.857 53.050 0.021 0.000 0.740 79 N CB -0.500 37.996 38.487 0.016 0.000 1.123 79 N HN 1.801 nan 8.380 nan 0.000 0.562 80 G N -2.695 106.122 108.800 0.028 0.000 4.083 80 G HA2 0.215 4.173 3.960 -0.003 0.000 0.179 80 G HA3 0.215 4.173 3.960 -0.003 0.000 0.179 80 G C 0.081 175.000 174.900 0.031 0.000 2.061 80 G CA 0.219 45.334 45.100 0.026 0.000 1.122 80 G HN 0.686 nan 8.290 nan 0.000 0.350 81 A N 0.356 123.194 122.820 0.029 0.000 2.346 81 A HA 0.684 5.002 4.320 -0.003 0.000 0.255 81 A C 0.041 177.655 177.584 0.052 0.000 1.113 81 A CA 0.395 52.449 52.037 0.029 0.000 0.798 81 A CB 0.041 19.054 19.000 0.021 0.000 1.073 81 A HN 0.757 nan 8.150 nan 0.000 0.502 82 I N 0.167 120.763 120.570 0.043 0.000 2.378 82 I HA 0.376 4.544 4.170 -0.003 0.000 0.291 82 I C -0.925 175.238 176.117 0.076 0.000 0.992 82 I CA -0.506 60.838 61.300 0.073 0.000 1.154 82 I CB 1.906 39.901 38.000 -0.008 0.000 1.315 82 I HN 0.237 nan 8.210 nan 0.000 0.448 83 V N 5.711 125.711 119.914 0.143 0.000 2.409 83 V HA 0.311 4.429 4.120 -0.003 0.000 0.291 83 V C -0.174 176.017 176.094 0.162 0.000 1.020 83 V CA -0.599 61.767 62.300 0.111 0.000 0.848 83 V CB 1.598 33.471 31.823 0.085 0.000 0.990 83 V HN 0.820 nan 8.190 nan 0.000 0.430 84 c N 4.252 122.908 118.600 0.092 0.000 2.459 84 c HA 0.608 5.176 4.570 -0.003 0.000 0.374 84 c C 0.552 174.687 174.090 0.075 0.000 1.241 84 c CA -0.513 55.870 56.329 0.091 0.000 2.352 84 c CB 0.302 42.793 42.510 -0.031 0.000 2.490 84 c HN 0.909 nan 8.230 nan 0.000 0.583 85 E N 0.045 120.298 120.200 0.088 0.000 2.339 85 E HA 0.342 4.691 4.350 -0.003 0.000 0.262 85 E C -0.483 176.140 176.600 0.039 0.000 0.934 85 E CA -0.832 55.603 56.400 0.059 0.000 0.802 85 E CB 1.098 30.838 29.700 0.066 0.000 1.275 85 E HN 0.524 nan 8.360 nan 0.000 0.427 89 T N -1.353 113.205 114.554 0.006 0.000 3.241 89 T HA 0.534 4.882 4.350 -0.003 0.000 0.387 89 T C 1.313 176.002 174.700 -0.018 0.000 1.451 89 T CA 1.039 63.137 62.100 -0.003 0.000 1.363 89 T CB 0.630 69.499 68.868 0.002 0.000 1.074 89 T HN 2.435 nan 8.240 nan 0.000 0.598 90 S N 2.061 117.747 115.700 -0.024 0.000 2.746 90 S HA -0.437 4.032 4.470 -0.003 0.000 0.509 90 S C 1.998 176.567 174.600 -0.051 0.000 1.019 90 S CA 2.068 60.246 58.200 -0.037 0.000 3.072 90 S CB -1.832 61.349 63.200 -0.032 0.000 2.186 90 S HN 0.879 nan 8.310 nan 0.000 0.508 91 c N 2.450 121.021 118.600 -0.048 0.000 2.363 91 c HA -0.135 4.433 4.570 -0.003 0.000 0.274 91 c C 2.912 176.958 174.090 -0.074 0.000 1.183 91 c CA 1.741 58.032 56.329 -0.064 0.000 1.771 91 c CB -1.987 40.491 42.510 -0.053 0.000 2.059 91 c HN 0.836 nan 8.230 nan 0.000 0.455 92 E N -0.037 120.139 120.200 -0.039 0.000 2.058 92 E HA -0.210 4.139 4.350 -0.003 0.000 0.194 92 E C 1.952 178.484 176.600 -0.114 0.000 0.997 92 E CA 1.157 57.548 56.400 -0.015 0.000 0.801 92 E CB -0.298 29.433 29.700 0.053 0.000 0.746 92 E HN 0.572 nan 8.360 nan 0.000 0.450 93 N N 0.782 119.425 118.700 -0.095 0.000 2.058 93 N HA -0.128 4.611 4.740 -0.003 0.000 0.191 93 N C 1.742 177.149 175.510 -0.172 0.000 1.037 93 N CA 1.066 54.042 53.050 -0.124 0.000 0.848 93 N CB -0.111 38.333 38.487 -0.072 0.000 1.021 93 N HN 0.158 nan 8.380 nan 0.000 0.422 94 R N 0.438 120.857 120.500 -0.135 0.000 2.091 94 R HA -0.063 4.276 4.340 -0.003 0.000 0.238 94 R C 2.323 178.521 176.300 -0.169 0.000 1.136 94 R CA 0.953 56.974 56.100 -0.132 0.000 0.959 94 R CB -0.575 29.664 30.300 -0.103 0.000 0.856 94 R HN 0.290 nan 8.270 nan 0.000 0.437 95 I N 0.542 120.986 120.570 -0.210 0.000 2.179 95 I HA -0.351 3.818 4.170 -0.003 0.000 0.242 95 I C 2.898 178.811 176.117 -0.341 0.000 1.088 95 I CA 1.138 62.296 61.300 -0.236 0.000 1.357 95 I CB -0.344 37.531 38.000 -0.209 0.000 1.051 95 I HN 0.313 nan 8.210 nan 0.000 0.409 96 c N 1.105 119.309 118.600 -0.659 0.000 2.413 96 c HA -0.163 4.406 4.570 -0.003 0.000 0.276 96 c C 2.806 176.694 174.090 -0.337 0.000 1.248 96 c CA 1.152 56.990 56.329 -0.818 0.000 1.742 96 c CB -0.968 41.012 42.510 -0.883 0.000 2.017 96 c HN 0.444 nan 8.230 nan 0.000 0.481 97 E N -0.190 119.871 120.200 -0.232 0.000 2.150 97 E HA -0.144 4.204 4.350 -0.003 0.000 0.193 97 E C 2.282 178.814 176.600 -0.113 0.000 0.985 97 E CA 1.253 57.568 56.400 -0.143 0.000 0.814 97 E CB -0.771 28.862 29.700 -0.111 0.000 0.752 97 E HN 0.757 nan 8.360 nan 0.000 0.466 98 c N 1.360 119.894 118.600 -0.110 0.000 2.413 98 c HA -0.162 4.407 4.570 -0.003 0.000 0.278 98 c C 2.320 176.395 174.090 -0.025 0.000 1.224 98 c CA 1.006 57.285 56.329 -0.083 0.000 1.732 98 c CB -0.774 41.709 42.510 -0.046 0.000 2.050 98 c HN 0.424 nan 8.230 nan 0.000 0.463 99 D N 0.385 120.786 120.400 0.003 0.000 2.097 99 D HA -0.136 4.502 4.640 -0.003 0.000 0.195 99 D C 2.147 178.492 176.300 0.075 0.000 0.989 99 D CA 1.036 55.081 54.000 0.075 0.000 0.827 99 D CB -0.574 40.308 40.800 0.137 0.000 0.966 99 D HN 0.495 nan 8.370 nan 0.000 0.456 100 K N 0.825 121.205 120.400 -0.033 0.000 2.015 100 K HA -0.258 4.061 4.320 -0.003 0.000 0.216 100 K C 2.038 178.595 176.600 -0.072 0.000 1.052 100 K CA 1.790 58.032 56.287 -0.076 0.000 0.937 100 K CB -0.288 32.152 32.500 -0.100 0.000 0.719 100 K HN 0.057 nan 8.250 nan 0.000 0.446 101 A N 1.055 123.830 122.820 -0.076 0.000 1.869 101 A HA -0.234 4.084 4.320 -0.003 0.000 0.218 101 A C 2.418 179.913 177.584 -0.149 0.000 1.203 101 A CA 2.842 54.822 52.037 -0.095 0.000 0.638 101 A CB -1.186 17.762 19.000 -0.087 0.000 0.831 101 A HN 0.602 nan 8.150 nan 0.000 0.450 102 A N -0.480 122.250 122.820 -0.150 0.000 1.917 102 A HA 0.051 4.369 4.320 -0.003 0.000 0.219 102 A C 2.526 179.722 177.584 -0.646 0.000 1.182 102 A CA 2.638 54.459 52.037 -0.359 0.000 0.633 102 A CB -1.103 17.763 19.000 -0.224 0.000 0.819 102 A HN 1.269 nan 8.150 nan 0.000 0.448 103 A N -0.467 122.171 122.820 -0.303 0.000 1.930 103 A HA -0.009 4.309 4.320 -0.003 0.000 0.217 103 A C 2.038 179.517 177.584 -0.176 0.000 1.175 103 A CA 1.506 53.411 52.037 -0.221 0.000 0.627 103 A CB -0.411 18.539 19.000 -0.084 0.000 0.815 103 A HN 0.415 nan 8.150 nan 0.000 0.443 104 I N -0.541 119.936 120.570 -0.156 0.000 2.163 104 I HA -0.228 3.941 4.170 -0.003 0.000 0.240 104 I C 2.762 178.811 176.117 -0.112 0.000 1.081 104 I CA 1.090 62.330 61.300 -0.100 0.000 1.353 104 I CB -1.547 36.405 38.000 -0.081 0.000 1.054 104 I HN 0.519 nan 8.210 nan 0.000 0.407 105 c N 1.097 119.581 118.600 -0.194 0.000 2.401 105 c HA -0.261 4.307 4.570 -0.003 0.000 0.276 105 c C 2.903 176.935 174.090 -0.097 0.000 1.233 105 c CA 0.752 56.975 56.329 -0.177 0.000 1.753 105 c CB -1.245 41.106 42.510 -0.266 0.000 2.029 105 c HN 0.376 nan 8.230 nan 0.000 0.478 106 F N 1.025 120.904 119.950 -0.118 0.000 2.069 106 F HA -0.058 4.468 4.527 -0.002 0.000 0.298 106 F C 2.618 178.382 175.800 -0.060 0.000 1.113 106 F CA 1.977 59.898 58.000 -0.132 0.000 1.214 106 F CB -1.334 37.433 39.000 -0.388 0.000 0.978 106 F HN 0.252 nan 8.300 nan 0.000 0.474 107 R N 0.399 120.974 120.500 0.124 0.000 2.080 107 R HA -0.238 4.100 4.340 -0.003 0.000 0.236 107 R C 2.303 178.639 176.300 0.059 0.000 1.137 107 R CA 1.871 58.011 56.100 0.067 0.000 0.943 107 R CB -0.622 29.693 30.300 0.025 0.000 0.846 107 R HN 0.351 nan 8.270 nan 0.000 0.431 108 Q N -0.138 119.684 119.800 0.037 0.000 2.197 108 Q HA -0.189 4.149 4.340 -0.003 0.000 0.211 108 Q C 0.182 176.214 176.000 0.053 0.000 0.993 108 Q CA 1.731 57.551 55.803 0.029 0.000 0.883 108 Q CB 0.028 28.769 28.738 0.005 0.000 0.916 108 Q HN 0.411 nan 8.270 nan 0.000 0.418 109 N N -0.117 118.635 118.700 0.086 0.000 2.401 109 N HA 0.105 4.843 4.740 -0.003 0.000 0.264 109 N C 0.449 176.046 175.510 0.146 0.000 1.238 109 N CA -0.017 53.098 53.050 0.109 0.000 0.889 109 N CB 0.521 39.076 38.487 0.114 0.000 1.196 109 N HN 0.233 nan 8.380 nan 0.000 0.511 110 L N 0.187 121.483 121.223 0.123 0.000 2.450 110 L HA -0.092 4.246 4.340 -0.003 0.000 0.224 110 L C 1.837 178.792 176.870 0.143 0.000 1.149 110 L CA 0.836 55.747 54.840 0.118 0.000 0.816 110 L CB 0.005 42.097 42.059 0.056 0.000 0.932 110 L HN 0.202 nan 8.230 nan 0.000 0.449 111 N N -0.957 117.819 118.700 0.127 0.000 2.220 111 N HA -0.114 4.625 4.740 -0.003 0.000 0.182 111 N C 1.787 177.390 175.510 0.154 0.000 1.023 111 N CA 1.805 54.928 53.050 0.122 0.000 0.856 111 N CB -0.200 38.338 38.487 0.085 0.000 0.997 111 N HN 0.303 nan 8.380 nan 0.000 0.429 112 T N -1.457 113.189 114.554 0.153 0.000 3.228 112 T HA -0.107 4.242 4.350 -0.003 0.000 0.261 112 T C 0.509 175.341 174.700 0.221 0.000 1.171 112 T CA -0.145 62.050 62.100 0.158 0.000 1.056 112 T CB -0.986 67.960 68.868 0.129 0.000 0.938 112 T HN 0.129 nan 8.240 nan 0.000 0.539 113 Y N 3.264 123.644 120.300 0.134 0.000 2.496 113 Y HA 0.361 4.909 4.550 -0.003 0.000 0.334 113 Y C 0.281 176.303 175.900 0.204 0.000 1.080 113 Y CA -0.380 57.830 58.100 0.183 0.000 1.355 113 Y CB 0.403 38.912 38.460 0.081 0.000 1.193 113 Y HN 0.336 nan 8.280 nan 0.000 0.523 114 S N 5.127 120.727 115.700 -0.167 0.000 2.552 114 S HA 0.344 4.812 4.470 -0.003 0.000 0.314 114 S C 0.107 174.495 174.600 -0.354 0.000 1.099 114 S CA -1.019 57.091 58.200 -0.150 0.000 1.070 114 S CB 1.649 64.835 63.200 -0.022 0.000 0.998 114 S HN 0.841 nan 8.310 nan 0.000 0.474 115 K N 2.017 122.298 120.400 -0.198 0.000 2.442 115 K HA -0.154 4.165 4.320 -0.003 0.000 0.199 115 K C 1.754 178.227 176.600 -0.211 0.000 1.044 115 K CA 1.465 57.656 56.287 -0.161 0.000 0.941 115 K CB -0.266 32.211 32.500 -0.039 0.000 0.759 115 K HN 0.807 nan 8.250 nan 0.000 0.472 116 K N -0.271 119.969 120.400 -0.268 0.000 2.362 116 K HA -0.134 4.185 4.320 -0.003 0.000 0.200 116 K C 0.934 177.287 176.600 -0.411 0.000 1.046 116 K CA 1.363 57.446 56.287 -0.341 0.000 0.952 116 K CB -0.014 32.222 32.500 -0.441 0.000 0.753 116 K HN 0.087 nan 8.250 nan 0.000 0.466 117 Y N 0.109 120.166 120.300 -0.404 0.000 2.442 117 Y HA 0.355 4.904 4.550 -0.002 0.000 0.250 117 Y C 0.581 176.095 175.900 -0.643 0.000 1.113 117 Y CA -0.716 57.041 58.100 -0.571 0.000 1.273 117 Y CB 0.204 38.057 38.460 -1.011 0.000 1.138 117 Y HN -0.009 nan 8.280 nan 0.000 0.522 118 M N 1.053 120.404 119.600 -0.414 0.000 2.252 118 M HA 0.054 4.532 4.480 -0.003 0.000 0.348 118 M C 0.252 176.536 176.300 -0.027 0.000 1.334 118 M CA 0.603 55.790 55.300 -0.189 0.000 1.071 118 M CB 0.136 32.685 32.600 -0.085 0.000 1.763 118 M HN 0.403 nan 8.290 nan 0.000 0.452 119 L N 3.792 125.060 121.223 0.075 0.000 3.865 119 L HA -0.285 4.054 4.340 -0.003 0.000 0.408 119 L C -0.645 176.319 176.870 0.155 0.000 1.209 119 L CA 0.136 55.064 54.840 0.146 0.000 0.940 119 L CB -2.452 39.658 42.059 0.086 0.000 1.971 119 L HN 0.648 nan 8.230 nan 0.000 0.899 120 Y N 3.394 123.711 120.300 0.028 0.000 2.605 120 Y HA 0.115 4.663 4.550 -0.003 0.000 0.336 120 Y C -0.294 175.519 175.900 -0.145 0.000 1.111 120 Y CA -1.225 56.841 58.100 -0.057 0.000 1.422 120 Y CB 0.629 39.076 38.460 -0.022 0.000 1.193 120 Y HN 0.001 nan 8.280 nan 0.000 0.526 121 P HA -0.229 nan 4.420 nan 0.000 0.219 121 P C -0.344 176.237 177.300 -1.199 0.000 0.910 121 P CA 1.778 64.323 63.100 -0.925 0.000 1.033 121 P CB 0.471 31.042 31.700 -1.881 0.000 0.630 125 L N -0.171 120.992 121.223 -0.100 0.000 1.217 125 L HA 0.015 4.354 4.340 -0.003 0.000 0.503 125 L C -0.792 176.078 176.870 0.000 0.000 0.787 125 L CA 0.405 55.214 54.840 -0.051 0.000 2.047 125 L CB -0.635 41.339 42.059 -0.142 0.000 1.280 125 L HN 0.653 nan 8.230 nan 0.000 0.437 126 c N 3.680 122.239 118.600 -0.068 0.000 2.303 126 c HA 0.535 5.103 4.570 -0.003 0.000 0.341 126 c C 0.455 174.513 174.090 -0.054 0.000 1.244 126 c CA -0.400 55.887 56.329 -0.071 0.000 1.765 126 c CB 0.356 42.756 42.510 -0.182 0.000 2.379 126 c HN 0.220 nan 8.230 nan 0.000 0.530 127 K N 3.529 123.916 120.400 -0.021 0.000 2.507 127 K HA 0.765 5.083 4.320 -0.003 0.000 0.251 127 K C -0.268 176.341 176.600 0.015 0.000 0.943 127 K CA -0.256 56.030 56.287 -0.002 0.000 0.794 127 K CB 1.793 34.298 32.500 0.008 0.000 1.188 127 K HN 1.069 nan 8.250 nan 0.000 0.428 128 G N 1.780 110.596 108.800 0.027 0.000 2.555 128 G HA2 -0.174 3.785 3.960 -0.003 0.000 0.686 128 G HA3 -0.174 3.785 3.960 -0.003 0.000 0.686 128 G C -0.869 174.080 174.900 0.082 0.000 1.275 128 G CA -0.444 44.684 45.100 0.046 0.000 0.871 128 G HN 1.022 nan 8.290 nan 0.000 0.603 129 E N -0.664 119.581 120.200 0.074 0.000 2.392 129 E HA 0.652 5.000 4.350 -0.003 0.000 0.259 129 E C -0.183 176.479 176.600 0.103 0.000 1.108 129 E CA -0.538 55.918 56.400 0.093 0.000 0.916 129 E CB 0.794 30.533 29.700 0.065 0.000 0.989 129 E HN 0.872 nan 8.360 nan 0.000 0.432 130 L N 2.255 123.560 121.223 0.136 0.000 2.973 130 L HA 0.207 4.546 4.340 -0.003 0.000 0.254 130 L C -0.567 176.431 176.870 0.214 0.000 0.947 130 L CA -0.605 54.308 54.840 0.122 0.000 1.064 130 L CB 1.505 43.601 42.059 0.061 0.000 1.534 130 L HN 0.701 nan 8.230 nan 0.000 0.504 133 c N 0.000 118.664 118.600 0.107 0.000 2.653 133 c HA 0.000 4.568 4.570 -0.003 0.000 0.325 133 c CA 0.000 56.346 56.329 0.028 0.000 1.963 133 c CB 0.000 42.436 42.510 -0.124 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568