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 3abm_1_T DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG XGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 2 S N -1.063 114.616 115.700 -0.036 0.000 2.632 2 S HA 0.495 4.965 4.470 0.000 0.000 0.237 2 S C 1.265 175.843 174.600 -0.037 0.000 1.037 2 S CA 1.479 59.648 58.200 -0.051 0.000 1.009 2 S CB -0.013 63.145 63.200 -0.069 0.000 0.974 2 S HN 2.549 nan 8.310 nan 0.000 0.544 3 A N 1.093 123.894 122.820 -0.031 0.000 1.277 3 A HA -0.132 4.188 4.320 0.000 0.000 0.310 3 A C 1.205 178.767 177.584 -0.037 0.000 1.785 3 A CA 1.266 53.282 52.037 -0.034 0.000 1.093 3 A CB -1.877 17.098 19.000 -0.041 0.000 1.471 3 A HN 1.711 nan 8.150 nan 0.000 0.723 4 A N -2.584 120.210 122.820 -0.044 0.000 2.410 4 A HA 0.363 4.683 4.320 0.000 0.000 0.220 4 A C 0.557 178.110 177.584 -0.051 0.000 2.887 4 A CA 1.085 53.097 52.037 -0.042 0.000 1.569 4 A CB -0.591 18.387 19.000 -0.037 0.000 0.172 4 A HN 0.817 nan 8.150 nan 0.000 0.550 5 K N -1.213 119.148 120.400 -0.066 0.000 3.283 5 K HA 0.733 5.053 4.320 0.000 0.000 0.249 5 K C 1.338 177.898 176.600 -0.067 0.000 1.008 5 K CA 0.025 56.260 56.287 -0.088 0.000 1.687 5 K CB 0.337 32.752 32.500 -0.142 0.000 2.788 5 K HN 0.511 nan 8.250 nan 0.000 0.849 6 G N -0.261 108.498 108.800 -0.068 0.000 4.234 6 G HA2 -0.158 3.802 3.960 0.000 0.000 0.206 6 G HA3 -0.158 3.802 3.960 0.000 0.000 0.206 6 G C 0.619 175.527 174.900 0.014 0.000 1.204 6 G CA 0.694 45.777 45.100 -0.028 0.000 0.998 6 G HN 0.602 nan 8.290 nan 0.000 0.417 7 D N 0.757 121.140 120.400 -0.028 0.000 3.146 7 D HA -0.399 4.241 4.640 0.000 0.000 0.362 7 D C 1.586 177.918 176.300 0.053 0.000 1.082 7 D CA 3.145 57.133 54.000 -0.018 0.000 1.135 7 D CB -0.471 40.274 40.800 -0.091 0.000 1.068 7 D HN 0.544 nan 8.370 nan 0.000 0.500 8 H N -1.946 117.079 119.070 -0.075 0.000 4.542 8 H HA -0.273 4.283 4.556 0.000 0.000 0.185 8 H C 1.600 176.917 175.328 -0.018 0.000 0.835 8 H CA 1.701 57.723 56.048 -0.044 0.000 1.206 8 H CB -1.519 28.222 29.762 -0.035 0.000 1.067 8 H HN 0.387 nan 8.280 nan 0.000 0.359 9 G N -0.515 108.320 108.800 0.059 0.000 2.679 9 G HA2 -0.041 3.919 3.960 0.000 0.000 0.222 9 G HA3 -0.041 3.919 3.960 0.000 0.000 0.222 9 G C 0.920 175.835 174.900 0.025 0.000 1.164 9 G CA 1.577 46.700 45.100 0.037 0.000 0.769 9 G HN 0.919 nan 8.290 nan 0.000 0.610 13 A N -0.311 122.617 122.820 0.179 0.000 1.898 13 A HA 0.041 4.361 4.320 0.000 0.000 0.216 13 A C 2.219 179.909 177.584 0.177 0.000 1.181 13 A CA 2.186 54.331 52.037 0.179 0.000 0.620 13 A CB -0.444 18.619 19.000 0.104 0.000 0.819 13 A HN 0.656 nan 8.150 nan 0.000 0.442 14 R N -0.855 119.721 120.500 0.128 0.000 2.081 14 R HA -0.119 4.221 4.340 0.000 0.000 0.235 14 R C 2.198 178.582 176.300 0.140 0.000 1.131 14 R CA 2.044 58.212 56.100 0.112 0.000 0.960 14 R CB -0.563 29.782 30.300 0.074 0.000 0.856 14 R HN 0.488 nan 8.270 nan 0.000 0.436 15 T N -0.360 114.249 114.554 0.091 0.000 2.674 15 T HA -0.177 4.173 4.350 0.000 0.000 0.265 15 T C 1.211 175.829 174.700 -0.137 0.000 1.039 15 T CA 1.747 63.828 62.100 -0.032 0.000 1.150 15 T CB -0.334 68.398 68.868 -0.227 0.000 0.864 15 T HN 0.456 nan 8.240 nan 0.000 0.427 16 W N 1.597 122.911 121.300 0.022 0.000 2.374 16 W HA 0.030 4.690 4.660 -0.000 0.000 0.288 16 W C 2.698 179.206 176.519 -0.017 0.000 1.218 16 W CA 0.454 57.791 57.345 -0.013 0.000 1.245 16 W CB -0.188 29.252 29.460 -0.035 0.000 1.126 16 W HN 0.104 nan 8.180 nan 0.000 0.545 17 R N 0.343 120.970 120.500 0.211 0.000 2.075 17 R HA -0.180 4.160 4.340 0.000 0.000 0.232 17 R C 2.163 178.572 176.300 0.182 0.000 1.126 17 R CA 1.489 57.656 56.100 0.111 0.000 0.963 17 R CB -1.033 29.361 30.300 0.157 0.000 0.858 17 R HN 0.281 nan 8.270 nan 0.000 0.435 18 F N 1.226 121.199 119.950 0.038 0.000 2.095 18 F HA -0.247 4.280 4.527 0.000 0.000 0.298 18 F C 1.978 177.774 175.800 -0.006 0.000 1.104 18 F CA 0.956 58.978 58.000 0.038 0.000 1.232 18 F CB 0.009 38.996 39.000 -0.021 0.000 0.987 18 F HN 0.046 nan 8.300 nan 0.000 0.475 19 L N -0.209 121.042 121.223 0.046 0.000 2.083 19 L HA -0.243 4.097 4.340 0.000 0.000 0.209 19 L C 2.337 179.206 176.870 -0.001 0.000 1.083 19 L CA 1.673 56.467 54.840 -0.075 0.000 0.752 19 L CB -1.071 40.880 42.059 -0.181 0.000 0.899 19 L HN 0.140 nan 8.230 nan 0.000 0.433 20 T N -0.283 114.252 114.554 -0.032 0.000 2.652 20 T HA -0.201 4.149 4.350 0.000 0.000 0.267 20 T C 1.558 176.154 174.700 -0.174 0.000 1.039 20 T CA 1.781 63.763 62.100 -0.196 0.000 1.153 20 T CB -0.360 68.230 68.868 -0.465 0.000 0.863 20 T HN 0.209 nan 8.240 nan 0.000 0.428 21 F N 0.316 120.328 119.950 0.105 0.000 2.473 21 F HA 0.282 4.809 4.527 0.000 0.000 0.294 21 F C 2.568 178.426 175.800 0.097 0.000 1.103 21 F CA 0.154 58.206 58.000 0.087 0.000 1.442 21 F CB 0.051 39.095 39.000 0.075 0.000 1.097 21 F HN 0.229 nan 8.300 nan 0.000 0.547 22 G N -0.898 108.080 108.800 0.297 0.000 2.921 22 G HA2 0.095 4.055 3.960 0.000 0.000 0.213 22 G HA3 0.095 4.055 3.960 0.000 0.000 0.213 22 G C 1.033 175.990 174.900 0.095 0.000 1.143 22 G CA 0.362 45.603 45.100 0.235 0.000 0.764 22 G HN 0.250 nan 8.290 nan 0.000 0.542 23 L N -0.630 120.623 121.223 0.051 0.000 2.691 23 L HA 0.622 4.962 4.340 0.000 0.000 0.185 23 L C 2.626 179.501 176.870 0.009 0.000 1.081 23 L CA 1.400 56.240 54.840 0.001 0.000 0.865 23 L CB -0.436 41.590 42.059 -0.055 0.000 1.370 23 L HN 0.007 nan 8.230 nan 0.000 0.488 24 A N 0.200 123.025 122.820 0.009 0.000 1.872 24 A HA -0.014 4.306 4.320 0.000 0.000 0.214 24 A C 2.101 179.690 177.584 0.007 0.000 1.187 24 A CA 1.895 53.933 52.037 0.002 0.000 0.614 24 A CB -0.854 18.144 19.000 -0.003 0.000 0.826 24 A HN 0.439 nan 8.150 nan 0.000 0.442 25 L N -0.709 120.532 121.223 0.030 0.000 2.072 25 L HA -0.067 4.273 4.340 0.000 0.000 0.205 25 L C -0.535 176.364 176.870 0.047 0.000 1.079 25 L CA 1.001 55.872 54.840 0.052 0.000 0.752 25 L CB -1.617 40.512 42.059 0.118 0.000 0.906 25 L HN 0.209 nan 8.230 nan 0.000 0.436 26 P HA -0.154 nan 4.420 nan 0.000 0.217 26 P C 1.752 179.052 177.300 0.001 0.000 1.148 26 P CA 1.422 64.541 63.100 0.032 0.000 0.828 26 P CB 0.103 31.826 31.700 0.039 0.000 0.783 27 S N -1.116 114.580 115.700 -0.006 0.000 2.371 27 S HA -0.083 4.387 4.470 0.000 0.000 0.224 27 S C 1.974 176.546 174.600 -0.046 0.000 1.029 27 S CA 0.982 59.166 58.200 -0.027 0.000 0.978 27 S CB -1.060 62.126 63.200 -0.024 0.000 0.833 27 S HN -0.044 nan 8.310 nan 0.000 0.466 28 V N 2.254 122.144 119.914 -0.041 0.000 2.287 28 V HA -0.239 3.881 4.120 0.000 0.000 0.248 28 V C 2.657 178.699 176.094 -0.087 0.000 1.053 28 V CA 1.787 64.048 62.300 -0.065 0.000 1.027 28 V CB -1.252 30.544 31.823 -0.045 0.000 0.646 28 V HN 0.533 nan 8.190 nan 0.000 0.447 29 A N -0.130 122.658 122.820 -0.053 0.000 1.883 29 A HA -0.196 4.124 4.320 0.000 0.000 0.217 29 A C 2.227 179.763 177.584 -0.080 0.000 1.186 29 A CA 2.054 54.058 52.037 -0.055 0.000 0.624 29 A CB -0.631 18.360 19.000 -0.016 0.000 0.822 29 A HN 0.497 nan 8.150 nan 0.000 0.444 30 L N -0.728 120.456 121.223 -0.066 0.000 2.013 30 L HA -0.297 4.043 4.340 0.000 0.000 0.212 30 L C 2.707 179.505 176.870 -0.120 0.000 1.073 30 L CA 1.658 56.453 54.840 -0.076 0.000 0.753 30 L CB -0.795 41.231 42.059 -0.055 0.000 0.890 30 L HN 0.497 nan 8.230 nan 0.000 0.432 31 C N -1.059 118.158 119.300 -0.138 0.000 2.432 31 C HA -0.114 4.346 4.460 0.000 0.000 0.282 31 C C 2.876 177.691 174.990 -0.292 0.000 1.388 31 C CA 1.090 59.997 59.018 -0.185 0.000 1.777 31 C CB -0.983 26.660 27.740 -0.162 0.000 1.882 31 C HN 0.539 nan 8.230 nan 0.000 0.520 32 T N 0.922 115.287 114.554 -0.316 0.000 2.770 32 T HA -0.080 4.270 4.350 0.000 0.000 0.263 32 T C 1.897 176.326 174.700 -0.451 0.000 1.039 32 T CA 0.787 62.571 62.100 -0.527 0.000 1.142 32 T CB -0.260 68.364 68.868 -0.408 0.000 0.868 32 T HN 0.350 nan 8.240 nan 0.000 0.435 33 L N 2.092 123.190 121.223 -0.208 0.000 1.956 33 L HA -0.193 4.147 4.340 0.000 0.000 0.216 33 L C 2.444 179.251 176.870 -0.105 0.000 1.073 33 L CA 1.893 56.681 54.840 -0.087 0.000 0.762 33 L CB -1.122 40.902 42.059 -0.058 0.000 0.889 33 L HN 0.388 nan 8.230 nan 0.000 0.433 34 N N -0.754 117.843 118.700 -0.172 0.000 2.096 34 N HA -0.220 4.520 4.740 0.000 0.000 0.195 34 N C 1.677 177.012 175.510 -0.292 0.000 1.017 34 N CA 2.123 55.006 53.050 -0.278 0.000 0.870 34 N CB 0.164 38.481 38.487 -0.283 0.000 1.024 34 N HN 0.341 nan 8.380 nan 0.000 0.434 35 S N -0.672 114.886 115.700 -0.236 0.000 2.371 35 S HA -0.051 4.419 4.470 0.000 0.000 0.224 35 S C 0.606 175.383 174.600 0.295 0.000 1.029 35 S CA 0.658 58.797 58.200 -0.100 0.000 0.978 35 S CB -0.231 62.736 63.200 -0.389 0.000 0.833 35 S HN 0.464 nan 8.310 nan 0.000 0.466 36 W N 1.521 122.810 121.300 -0.019 0.000 2.708 36 W HA 0.536 5.196 4.660 0.000 0.000 0.440 36 W C 0.653 177.179 176.519 0.011 0.000 0.688 36 W CA -0.549 56.796 57.345 -0.001 0.000 2.213 36 W CB 0.116 29.572 29.460 -0.007 0.000 1.209 36 W HN 0.257 nan 8.180 nan 0.000 0.783 37 L N -1.347 120.040 121.223 0.274 0.000 1.492 37 L HA 0.090 4.430 4.340 0.000 0.000 0.135 37 L C 1.329 178.390 176.870 0.319 0.000 1.363 37 L CA 0.236 55.209 54.840 0.221 0.000 1.164 37 L CB -0.048 42.107 42.059 0.161 0.000 2.427 37 L HN -0.144 nan 8.230 nan 0.000 0.476 38 H N 1.056 120.185 119.070 0.098 0.000 2.574 38 H HA 0.296 4.852 4.556 0.000 0.000 0.277 38 H C 0.865 176.254 175.328 0.102 0.000 1.058 38 H CA 0.355 56.453 56.048 0.084 0.000 1.171 38 H CB -0.819 28.985 29.762 0.071 0.000 1.304 38 H HN 0.424 nan 8.280 nan 0.000 0.620 39 S N -1.142 114.694 115.700 0.228 0.000 2.690 39 S HA 0.669 5.139 4.470 0.000 0.000 0.285 39 S C 0.635 175.245 174.600 0.018 0.000 1.135 39 S CA -0.216 58.064 58.200 0.135 0.000 1.020 39 S CB 1.774 65.054 63.200 0.133 0.000 1.159 39 S HN 0.555 nan 8.310 nan 0.000 0.534 40 G N 0.123 108.865 108.800 -0.097 0.000 2.777 40 G HA2 0.036 3.996 3.960 0.000 0.000 0.686 40 G HA3 0.036 3.996 3.960 0.000 0.000 0.686 40 G C -0.898 173.946 174.900 -0.092 0.000 1.177 40 G CA -0.763 44.210 45.100 -0.211 0.000 0.775 40 G HN 0.969 nan 8.290 nan 0.000 0.613 41 H N 1.122 120.191 119.070 -0.002 0.000 2.707 41 H HA 0.434 4.990 4.556 0.000 0.000 0.359 41 H C 1.249 176.579 175.328 0.002 0.000 1.113 41 H CA 0.077 56.125 56.048 -0.001 0.000 1.422 41 H CB 0.744 30.498 29.762 -0.013 0.000 1.443 41 H HN 0.588 nan 8.280 nan 0.000 0.591 42 R N 1.339 121.925 120.500 0.144 0.000 2.368 42 R HA 0.073 4.413 4.340 0.000 0.000 0.302 42 R C 0.334 176.666 176.300 0.054 0.000 1.002 42 R CA -0.653 55.493 56.100 0.077 0.000 0.929 42 R CB 1.106 31.446 30.300 0.066 0.000 1.073 42 R HN 0.571 nan 8.270 nan 0.000 0.464 43 E N 4.890 125.111 120.200 0.036 0.000 2.463 43 E HA -0.097 4.253 4.350 0.000 0.000 0.248 43 E C -0.233 176.374 176.600 0.011 0.000 1.106 43 E CA 0.172 56.580 56.400 0.014 0.000 0.946 43 E CB 0.238 29.945 29.700 0.013 0.000 0.971 43 E HN 0.440 nan 8.360 nan 0.000 0.478 44 R N 4.932 125.419 120.500 -0.021 0.000 2.638 44 R HA 0.103 4.443 4.340 0.000 0.000 0.268 44 R C -2.077 174.251 176.300 0.047 0.000 1.006 44 R CA -0.778 55.318 56.100 -0.006 0.000 1.088 44 R CB -0.167 30.053 30.300 -0.134 0.000 0.950 44 R HN 0.149 nan 8.270 nan 0.000 0.419 45 P HA 0.176 nan 4.420 nan 0.000 0.282 45 P C -0.749 176.693 177.300 0.235 0.000 1.259 45 P CA -0.586 62.605 63.100 0.152 0.000 0.826 45 P CB 1.085 32.876 31.700 0.151 0.000 1.064 46 A N 2.169 125.097 122.820 0.179 0.000 2.587 46 A HA 0.061 4.381 4.320 0.000 0.000 0.233 46 A C -0.019 177.728 177.584 0.272 0.000 1.049 46 A CA -0.063 52.101 52.037 0.212 0.000 0.754 46 A CB -0.779 18.292 19.000 0.118 0.000 0.977 46 A HN 0.588 nan 8.150 nan 0.000 0.509 47 F N 1.970 122.015 119.950 0.157 0.000 2.443 47 F HA 0.596 5.123 4.527 0.000 0.000 0.353 47 F C -0.127 175.627 175.800 -0.077 0.000 1.101 47 F CA -0.179 57.818 58.000 -0.006 0.000 1.226 47 F CB 0.452 39.406 39.000 -0.077 0.000 1.140 47 F HN 0.403 nan 8.300 nan 0.000 0.557 48 I N 7.762 127.690 120.570 -1.071 0.000 2.548 48 I HA 0.247 4.417 4.170 0.000 0.000 0.287 48 I C -2.171 173.093 176.117 -1.422 0.000 1.103 48 I CA -1.893 58.787 61.300 -1.034 0.000 1.049 48 I CB 2.341 39.780 38.000 -0.934 0.000 1.232 48 I HN 0.430 nan 8.210 nan 0.000 0.429 49 P HA 0.044 nan 4.420 nan 0.000 0.231 49 P C -0.756 176.218 177.300 -0.542 0.000 1.756 49 P CA -0.031 62.597 63.100 -0.787 0.000 0.990 49 P CB -0.556 30.947 31.700 -0.328 0.000 1.973 50 Y N 0.709 120.775 120.300 -0.390 0.000 2.497 50 Y HA -0.032 4.518 4.550 0.000 0.000 0.334 50 Y C 2.302 178.092 175.900 -0.184 0.000 1.199 50 Y CA 0.427 58.423 58.100 -0.173 0.000 1.425 50 Y CB 0.216 38.566 38.460 -0.183 0.000 1.291 50 Y HN 0.329 nan 8.280 nan 0.000 0.562 51 H N 1.762 120.969 119.070 0.229 0.000 2.548 51 H HA -0.068 4.488 4.556 0.000 0.000 0.268 51 H C 1.478 176.890 175.328 0.140 0.000 0.975 51 H CA 1.131 57.258 56.048 0.133 0.000 1.195 51 H CB 0.291 30.121 29.762 0.113 0.000 1.397 51 H HN 0.781 nan 8.280 nan 0.000 0.572 52 H N -0.698 118.460 119.070 0.146 0.000 2.539 52 H HA 0.199 4.755 4.556 0.000 0.000 0.267 52 H C 0.497 175.855 175.328 0.049 0.000 0.982 52 H CA -0.003 56.086 56.048 0.068 0.000 1.146 52 H CB 0.086 29.859 29.762 0.018 0.000 1.382 52 H HN 0.148 nan 8.280 nan 0.000 0.577 53 L N 0.213 121.298 121.223 -0.230 0.000 2.279 53 L HA 0.415 4.755 4.340 0.000 0.000 0.262 53 L C 0.322 177.161 176.870 -0.051 0.000 1.019 53 L CA -1.499 53.236 54.840 -0.175 0.000 0.823 53 L CB 1.460 43.364 42.059 -0.259 0.000 1.358 53 L HN -0.076 nan 8.230 nan 0.000 0.432 54 R N 0.758 121.260 120.500 0.002 0.000 3.336 54 R HA -0.127 4.213 4.340 0.000 0.000 0.260 54 R C -0.614 175.700 176.300 0.023 0.000 1.032 54 R CA 0.264 56.389 56.100 0.042 0.000 0.693 54 R CB -1.900 28.431 30.300 0.051 0.000 1.134 54 R HN 0.309 nan 8.270 nan 0.000 0.433 55 I N 0.996 121.583 120.570 0.028 0.000 2.710 55 I HA -0.009 4.161 4.170 0.000 0.000 0.286 55 I C 0.807 176.890 176.117 -0.056 0.000 1.181 55 I CA 0.666 61.967 61.300 0.003 0.000 1.430 55 I CB 0.487 38.498 38.000 0.019 0.000 1.367 55 I HN 0.156 nan 8.210 nan 0.000 0.577 56 R N 4.555 125.002 120.500 -0.089 0.000 2.680 56 R HA 0.193 4.533 4.340 0.000 0.000 0.278 56 R C 0.649 176.863 176.300 -0.144 0.000 1.582 56 R CA -0.228 55.765 56.100 -0.179 0.000 1.177 56 R CB 1.060 31.265 30.300 -0.158 0.000 1.232 56 R HN 0.728 nan 8.270 nan 0.000 0.528 57 T N -2.101 112.361 114.554 -0.153 0.000 3.044 57 T HA 0.190 4.540 4.350 0.000 0.000 0.250 57 T C 0.617 175.231 174.700 -0.144 0.000 1.081 57 T CA 0.230 62.261 62.100 -0.115 0.000 1.040 57 T CB 0.848 69.669 68.868 -0.078 0.000 0.962 57 T HN 0.315 nan 8.240 nan 0.000 0.506 58 K N 1.249 121.516 120.400 -0.222 0.000 2.542 58 K HA 0.537 4.857 4.320 0.000 0.000 0.259 58 K C -3.331 173.064 176.600 -0.341 0.000 0.932 58 K CA -1.711 54.446 56.287 -0.216 0.000 0.820 58 K CB 1.693 34.095 32.500 -0.163 0.000 1.345 58 K HN -0.166 nan 8.250 nan 0.000 0.432 59 P HA 0.090 nan 4.420 nan 0.000 0.268 59 P C -0.823 176.224 177.300 -0.422 0.000 1.205 59 P CA 0.030 62.931 63.100 -0.332 0.000 0.771 59 P CB 0.218 31.805 31.700 -0.189 0.000 0.858 60 F N 0.135 119.830 119.950 -0.426 0.000 2.539 60 F HA -0.017 4.510 4.527 0.000 0.000 0.340 60 F C 1.689 177.061 175.800 -0.714 0.000 1.185 60 F CA 0.403 57.925 58.000 -0.797 0.000 1.333 60 F CB 0.136 38.257 39.000 -1.465 0.000 1.152 60 F HN 0.245 nan 8.300 nan 0.000 0.602 61 S N 1.128 116.598 115.700 -0.383 0.000 2.763 61 S HA 0.090 4.560 4.470 0.000 0.000 0.237 61 S C -1.031 173.695 174.600 0.209 0.000 0.966 61 S CA -0.316 57.879 58.200 -0.008 0.000 1.017 61 S CB -0.902 62.410 63.200 0.188 0.000 0.780 61 S HN 0.560 nan 8.310 nan 0.000 0.476 62 W N -1.817 119.553 121.300 0.116 0.000 3.074 62 W HA 0.702 5.362 4.660 -0.000 0.000 0.332 62 W C 0.330 176.856 176.519 0.011 0.000 1.253 62 W CA -0.542 56.822 57.345 0.032 0.000 1.180 62 W CB -0.068 29.374 29.460 -0.030 0.000 1.445 62 W HN 0.213 nan 8.180 nan 0.000 0.573 63 G N 1.997 110.931 108.800 0.222 0.000 2.566 63 G HA2 -0.358 3.602 3.960 0.000 0.000 0.280 63 G HA3 -0.358 3.602 3.960 0.000 0.000 0.280 63 G C 0.310 175.225 174.900 0.025 0.000 1.225 63 G CA 1.139 46.296 45.100 0.094 0.000 0.966 63 G HN 1.402 nan 8.290 nan 0.000 0.560 64 D N 1.070 121.484 120.400 0.023 0.000 2.325 64 D HA 0.388 5.028 4.640 0.000 0.000 0.234 64 D C 1.779 178.092 176.300 0.021 0.000 1.122 64 D CA 1.072 55.092 54.000 0.033 0.000 0.850 64 D CB -0.427 40.412 40.800 0.064 0.000 0.921 64 D HN 2.191 nan 8.370 nan 0.000 0.513 65 G N 0.887 109.672 108.800 -0.025 0.000 2.212 65 G HA2 -0.406 3.554 3.960 0.000 0.000 0.266 65 G HA3 -0.406 3.554 3.960 0.000 0.000 0.266 65 G C 0.946 175.848 174.900 0.003 0.000 0.978 65 G CA 0.469 45.519 45.100 -0.084 0.000 0.632 65 G HN 0.541 nan 8.290 nan 0.000 0.537 66 N N -0.330 118.435 118.700 0.108 0.000 2.177 66 N HA 0.228 4.968 4.740 0.000 0.000 0.218 66 N C 0.045 175.584 175.510 0.049 0.000 1.182 66 N CA -0.008 53.080 53.050 0.064 0.000 0.882 66 N CB 0.386 38.839 38.487 -0.057 0.000 1.052 66 N HN 0.547 nan 8.380 nan 0.000 0.519 67 H N -0.873 118.257 119.070 0.100 0.000 2.524 67 H HA 0.344 4.900 4.556 0.000 0.000 0.353 67 H C 0.130 175.458 175.328 -0.001 0.000 1.136 67 H CA -0.636 55.402 56.048 -0.016 0.000 1.193 67 H CB 1.419 31.090 29.762 -0.151 0.000 1.558 67 H HN 0.028 nan 8.280 nan 0.000 0.515 68 T N -0.710 113.900 114.554 0.094 0.000 2.813 68 T HA 0.006 4.356 4.350 0.000 0.000 0.297 68 T C 1.299 176.055 174.700 0.093 0.000 1.036 68 T CA -0.476 61.552 62.100 -0.120 0.000 1.044 68 T CB 0.529 69.418 68.868 0.035 0.000 0.993 68 T HN 0.495 nan 8.240 nan 0.000 0.535 69 F N 0.395 120.198 119.950 -0.245 0.000 2.126 69 F HA 0.105 4.632 4.527 0.000 0.000 0.299 69 F C 1.252 176.606 175.800 -0.743 0.000 1.096 69 F CA 1.237 58.719 58.000 -0.863 0.000 1.255 69 F CB -0.119 38.082 39.000 -1.332 0.000 0.997 69 F HN 0.592 nan 8.300 nan 0.000 0.479 70 F N -1.148 118.862 119.950 0.099 0.000 2.963 70 F HA 0.159 4.686 4.527 0.000 0.000 0.321 70 F C 0.139 175.984 175.800 0.075 0.000 1.234 70 F CA -0.806 57.228 58.000 0.056 0.000 1.296 70 F CB -0.750 38.298 39.000 0.079 0.000 0.981 70 F HN -0.177 nan 8.300 nan 0.000 0.507 71 H N 1.845 120.999 119.070 0.140 0.000 3.167 71 H HA -0.058 4.498 4.556 0.000 0.000 0.306 71 H C 0.042 175.448 175.328 0.130 0.000 0.965 71 H CA 0.523 56.657 56.048 0.144 0.000 1.408 71 H CB 0.366 30.238 29.762 0.184 0.000 1.406 71 H HN 0.190 nan 8.280 nan 0.000 0.576 72 N N 6.163 124.637 118.700 -0.377 0.000 2.511 72 N HA 0.188 4.928 4.740 0.000 0.000 0.249 72 N C -2.177 173.080 175.510 -0.421 0.000 0.971 72 N CA -2.448 50.438 53.050 -0.274 0.000 0.938 72 N CB 1.610 40.024 38.487 -0.121 0.000 1.131 72 N HN 0.408 nan 8.380 nan 0.000 0.505 73 P HA -0.103 nan 4.420 nan 0.000 0.217 73 P C 1.319 178.616 177.300 -0.004 0.000 1.148 73 P CA 0.898 63.976 63.100 -0.037 0.000 0.828 73 P CB 0.402 32.158 31.700 0.093 0.000 0.783 74 R N -0.001 120.460 120.500 -0.065 0.000 2.092 74 R HA -0.068 4.272 4.340 0.000 0.000 0.231 74 R C 1.615 177.880 176.300 -0.058 0.000 1.119 74 R CA 1.873 57.917 56.100 -0.093 0.000 0.970 74 R CB -0.430 29.778 30.300 -0.153 0.000 0.864 74 R HN 0.214 nan 8.270 nan 0.000 0.440 75 V N -3.321 116.599 119.914 0.010 0.000 3.562 75 V HA 0.291 4.411 4.120 0.000 0.000 0.270 75 V C -0.218 176.013 176.094 0.229 0.000 1.418 75 V CA -0.367 62.014 62.300 0.134 0.000 1.033 75 V CB 0.306 32.153 31.823 0.040 0.000 0.820 75 V HN -0.033 nan 8.190 nan 0.000 0.441 76 N N 3.545 122.300 118.700 0.091 0.000 2.546 76 N HA 0.471 5.211 4.740 0.000 0.000 0.238 76 N C -2.910 172.638 175.510 0.064 0.000 0.984 76 N CA -1.423 51.655 53.050 0.047 0.000 0.935 76 N CB 1.430 39.889 38.487 -0.046 0.000 1.122 76 N HN 0.369 nan 8.380 nan 0.000 0.510 77 P HA 0.174 nan 4.420 nan 0.000 0.274 77 P C 0.296 177.518 177.300 -0.130 0.000 1.231 77 P CA -0.315 62.563 63.100 -0.370 0.000 0.790 77 P CB 1.362 32.582 31.700 -0.800 0.000 0.951 78 L N 2.845 123.954 121.223 -0.189 0.000 2.482 78 L HA 0.188 4.528 4.340 0.000 0.000 0.242 78 L C -1.034 175.754 176.870 -0.136 0.000 1.210 78 L CA -1.848 52.894 54.840 -0.163 0.000 0.819 78 L CB -0.377 41.544 42.059 -0.229 0.000 1.203 78 L HN 0.214 nan 8.230 nan 0.000 0.495 79 P HA -0.127 nan 4.420 nan 0.000 0.221 79 P C 1.098 178.425 177.300 0.045 0.000 1.145 79 P CA 1.175 64.294 63.100 0.031 0.000 0.795 79 P CB -0.017 31.675 31.700 -0.013 0.000 0.775 80 T N -5.498 108.974 114.554 -0.136 0.000 3.086 80 T HA 0.514 4.864 4.350 0.000 0.000 0.250 80 T C 0.877 175.276 174.700 -0.502 0.000 1.074 80 T CA 0.223 62.217 62.100 -0.176 0.000 0.988 80 T CB -0.055 68.740 68.868 -0.121 0.000 0.988 80 T HN 0.267 nan 8.240 nan 0.000 0.530 81 G N 0.243 108.460 108.800 -0.972 0.000 2.334 81 G HA2 0.165 4.125 3.960 0.000 0.000 0.315 81 G HA3 0.165 4.125 3.960 0.000 0.000 0.315 81 G C -1.452 172.944 174.900 -0.839 0.000 1.284 81 G CA -1.169 42.885 45.100 -1.743 0.000 0.985 81 G HN 0.224 nan 8.290 nan 0.000 0.504 82 Y N 1.654 121.656 120.300 -0.497 0.000 2.480 82 Y HA 0.399 4.949 4.550 0.000 0.000 0.338 82 Y C 1.566 177.390 175.900 -0.127 0.000 1.220 82 Y CA 0.459 58.437 58.100 -0.204 0.000 1.430 82 Y CB 0.478 38.877 38.460 -0.102 0.000 1.311 82 Y HN 0.526 nan 8.280 nan 0.000 0.575 83 E N 1.921 122.210 120.200 0.148 0.000 2.392 83 E HA 0.088 4.438 4.350 0.000 0.000 0.259 83 E C -0.317 176.329 176.600 0.077 0.000 1.108 83 E CA -0.799 55.663 56.400 0.103 0.000 0.916 83 E CB 0.584 30.380 29.700 0.159 0.000 0.989 83 E HN 0.357 nan 8.360 nan 0.000 0.432 84 K N 0.000 120.430 120.400 0.050 0.000 2.780 84 K HA 0.000 4.320 4.320 0.000 0.000 0.191 84 K CA 0.000 56.303 56.287 0.027 0.000 0.838 84 K CB 0.000 32.512 32.500 0.019 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543