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 3gn9_1_A DATA FIRST_RESID 26 DATA SEQUENCE GNKEKADQQK AITDIVALEN ALDMYKLDNS VYPTTDQGLE ALVTKPSSPE DATA SEQUENCE PRNYRNGGYI KRLPKDPWGN EYQYMSPGDK GTIDIFTLGA DGQEGGEGAA DATA SEQUENCE ADIGNWNMQD FQ 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 26 G C 0.000 174.928 174.900 0.046 0.000 0.946 26 G CA 0.000 45.128 45.100 0.046 0.000 0.502 27 N N 1.181 119.902 118.700 0.035 0.000 2.080 27 N HA -0.047 4.704 4.740 0.019 0.000 0.189 27 N C 1.908 177.435 175.510 0.027 0.000 1.036 27 N CA 1.329 54.396 53.050 0.028 0.000 0.846 27 N CB -0.185 38.313 38.487 0.019 0.000 1.015 27 N HN 0.365 nan 8.380 nan 0.000 0.423 28 K N 1.422 121.839 120.400 0.029 0.000 2.057 28 K HA -0.144 4.187 4.320 0.019 0.000 0.206 28 K C 1.856 178.482 176.600 0.043 0.000 1.050 28 K CA 1.050 57.351 56.287 0.023 0.000 0.935 28 K CB -0.044 32.471 32.500 0.024 0.000 0.715 28 K HN 0.237 nan 8.250 nan 0.000 0.439 29 E N 0.919 121.167 120.200 0.080 0.000 2.070 29 E HA -0.299 4.062 4.350 0.019 0.000 0.197 29 E C 1.950 178.617 176.600 0.112 0.000 1.004 29 E CA 1.806 58.284 56.400 0.130 0.000 0.805 29 E CB -0.024 29.753 29.700 0.130 0.000 0.744 29 E HN 0.076 nan 8.360 nan 0.000 0.451 30 K N 0.491 120.938 120.400 0.079 0.000 2.026 30 K HA -0.119 4.212 4.320 0.019 0.000 0.208 30 K C 1.932 178.556 176.600 0.041 0.000 1.048 30 K CA 1.649 57.977 56.287 0.069 0.000 0.929 30 K CB -0.577 31.954 32.500 0.052 0.000 0.713 30 K HN 0.239 nan 8.250 nan 0.000 0.439 31 A N 1.001 123.829 122.820 0.014 0.000 1.908 31 A HA -0.209 4.122 4.320 0.019 0.000 0.218 31 A C 1.793 179.342 177.584 -0.059 0.000 1.181 31 A CA 2.186 54.211 52.037 -0.020 0.000 0.627 31 A CB -0.799 18.183 19.000 -0.030 0.000 0.818 31 A HN 0.434 nan 8.150 nan 0.000 0.445 32 D N -0.490 119.861 120.400 -0.083 0.000 2.117 32 D HA -0.137 4.514 4.640 0.019 0.000 0.197 32 D C 2.231 178.438 176.300 -0.154 0.000 0.987 32 D CA 1.416 55.281 54.000 -0.225 0.000 0.829 32 D CB -0.424 40.184 40.800 -0.320 0.000 0.961 32 D HN 0.621 nan 8.370 nan 0.000 0.460 33 Q N -0.030 119.780 119.800 0.016 0.000 2.119 33 Q HA -0.188 4.163 4.340 0.019 0.000 0.201 33 Q C 2.108 178.109 176.000 0.002 0.000 0.972 33 Q CA 1.012 56.847 55.803 0.053 0.000 0.847 33 Q CB -0.060 28.751 28.738 0.122 0.000 0.903 33 Q HN 0.142 nan 8.270 nan 0.000 0.433 34 Q N 1.589 121.391 119.800 0.004 0.000 2.096 34 Q HA -0.218 4.133 4.340 0.019 0.000 0.204 34 Q C 1.830 177.812 176.000 -0.031 0.000 0.982 34 Q CA 1.811 57.611 55.803 -0.005 0.000 0.850 34 Q CB -0.088 28.649 28.738 -0.001 0.000 0.901 34 Q HN 0.049 nan 8.270 nan 0.000 0.422 35 K N 0.008 120.374 120.400 -0.056 0.000 2.032 35 K HA -0.061 4.270 4.320 0.019 0.000 0.209 35 K C 1.837 178.415 176.600 -0.036 0.000 1.048 35 K CA 1.762 58.011 56.287 -0.064 0.000 0.927 35 K CB -0.940 31.494 32.500 -0.110 0.000 0.712 35 K HN 0.241 nan 8.250 nan 0.000 0.441 36 A N 0.742 123.546 122.820 -0.026 0.000 1.892 36 A HA -0.172 4.159 4.320 0.019 0.000 0.218 36 A C 2.334 179.907 177.584 -0.019 0.000 1.188 36 A CA 2.068 54.151 52.037 0.075 0.000 0.631 36 A CB -0.816 18.250 19.000 0.110 0.000 0.822 36 A HN 0.386 nan 8.150 nan 0.000 0.447 37 I N -0.735 119.806 120.570 -0.049 0.000 2.179 37 I HA -0.236 3.946 4.170 0.019 0.000 0.242 37 I C 2.652 178.725 176.117 -0.074 0.000 1.088 37 I CA 1.817 63.078 61.300 -0.066 0.000 1.357 37 I CB -0.681 37.299 38.000 -0.034 0.000 1.051 37 I HN 0.262 nan 8.210 nan 0.000 0.409 38 T N 0.184 114.703 114.554 -0.059 0.000 2.720 38 T HA -0.208 4.154 4.350 0.019 0.000 0.268 38 T C 1.510 176.150 174.700 -0.100 0.000 1.037 38 T CA 1.756 63.818 62.100 -0.062 0.000 1.144 38 T CB -0.346 68.494 68.868 -0.046 0.000 0.864 38 T HN 0.317 nan 8.240 nan 0.000 0.444 39 D N 0.800 121.118 120.400 -0.137 0.000 2.097 39 D HA -0.009 4.642 4.640 0.019 0.000 0.195 39 D C 2.079 178.161 176.300 -0.364 0.000 0.989 39 D CA 0.792 54.641 54.000 -0.252 0.000 0.827 39 D CB -0.394 40.212 40.800 -0.324 0.000 0.966 39 D HN 0.368 nan 8.370 nan 0.000 0.456 40 I N 0.389 120.745 120.570 -0.356 0.000 2.226 40 I HA -0.220 3.961 4.170 0.019 0.000 0.245 40 I C 2.396 178.416 176.117 -0.163 0.000 1.100 40 I CA 0.519 61.645 61.300 -0.289 0.000 1.374 40 I CB -0.097 37.782 38.000 -0.200 0.000 1.057 40 I HN -0.112 nan 8.210 nan 0.000 0.413 41 V N 1.034 120.877 119.914 -0.118 0.000 2.295 41 V HA -0.319 3.812 4.120 0.019 0.000 0.246 41 V C 2.741 178.795 176.094 -0.066 0.000 1.049 41 V CA 2.076 64.335 62.300 -0.069 0.000 1.024 41 V CB -1.077 30.718 31.823 -0.047 0.000 0.648 41 V HN 0.504 nan 8.190 nan 0.000 0.447 42 A N -0.219 122.550 122.820 -0.084 0.000 1.883 42 A HA -0.192 4.139 4.320 0.019 0.000 0.217 42 A C 2.228 179.767 177.584 -0.074 0.000 1.186 42 A CA 2.027 54.023 52.037 -0.068 0.000 0.624 42 A CB -0.609 18.348 19.000 -0.072 0.000 0.822 42 A HN 0.502 nan 8.150 nan 0.000 0.444 43 L N -1.075 120.072 121.223 -0.127 0.000 2.017 43 L HA -0.215 4.136 4.340 0.019 0.000 0.208 43 L C 2.676 179.489 176.870 -0.096 0.000 1.073 43 L CA 1.890 56.649 54.840 -0.134 0.000 0.745 43 L CB -0.535 41.397 42.059 -0.212 0.000 0.894 43 L HN 0.553 nan 8.230 nan 0.000 0.432 44 E N 0.163 120.318 120.200 -0.075 0.000 2.085 44 E HA -0.235 4.126 4.350 0.019 0.000 0.194 44 E C 1.966 178.571 176.600 0.007 0.000 0.994 44 E CA 1.275 57.656 56.400 -0.031 0.000 0.801 44 E CB 0.130 29.820 29.700 -0.017 0.000 0.743 44 E HN 0.425 nan 8.360 nan 0.000 0.453 45 N N 0.440 119.142 118.700 0.003 0.000 2.069 45 N HA -0.172 4.579 4.740 0.019 0.000 0.191 45 N C 1.641 177.177 175.510 0.043 0.000 1.031 45 N CA 1.411 54.477 53.050 0.027 0.000 0.852 45 N CB -0.567 37.931 38.487 0.017 0.000 1.018 45 N HN 0.229 nan 8.380 nan 0.000 0.423 46 A N 1.101 123.936 122.820 0.027 0.000 1.902 46 A HA -0.070 4.262 4.320 0.019 0.000 0.217 46 A C 2.405 179.993 177.584 0.007 0.000 1.181 46 A CA 1.025 53.092 52.037 0.050 0.000 0.623 46 A CB -0.809 18.214 19.000 0.039 0.000 0.818 46 A HN 0.228 nan 8.150 nan 0.000 0.443 47 L N -0.539 120.678 121.223 -0.010 0.000 2.083 47 L HA -0.194 4.157 4.340 0.019 0.000 0.209 47 L C 2.078 179.091 176.870 0.238 0.000 1.083 47 L CA 1.419 56.282 54.840 0.039 0.000 0.752 47 L CB -0.556 41.485 42.059 -0.029 0.000 0.899 47 L HN 0.286 nan 8.230 nan 0.000 0.433 48 D N -0.335 120.192 120.400 0.213 0.000 2.144 48 D HA -0.172 4.480 4.640 0.019 0.000 0.199 48 D C 2.349 178.695 176.300 0.076 0.000 0.984 48 D CA 1.282 55.403 54.000 0.201 0.000 0.834 48 D CB -0.075 40.815 40.800 0.150 0.000 0.955 48 D HN 0.294 nan 8.370 nan 0.000 0.465 49 M N -0.732 118.901 119.600 0.055 0.000 2.117 49 M HA -0.188 4.303 4.480 0.019 0.000 0.262 49 M C 2.206 178.444 176.300 -0.103 0.000 1.065 49 M CA 1.196 56.528 55.300 0.054 0.000 1.114 49 M CB -0.459 32.258 32.600 0.194 0.000 1.361 49 M HN 0.078 nan 8.290 nan 0.000 0.408 50 Y N 1.142 121.100 120.300 -0.570 0.000 2.128 50 Y HA -0.301 4.256 4.550 0.012 0.000 0.284 50 Y C 2.562 178.263 175.900 -0.331 0.000 1.154 50 Y CA 1.947 59.541 58.100 -0.842 0.000 1.149 50 Y CB -0.077 37.938 38.460 -0.741 0.000 0.976 50 Y HN 0.082 nan 8.280 nan 0.000 0.505 51 K N 0.177 120.595 120.400 0.030 0.000 2.097 51 K HA -0.176 4.156 4.320 0.019 0.000 0.206 51 K C 1.977 178.498 176.600 -0.132 0.000 1.049 51 K CA 1.540 57.742 56.287 -0.141 0.000 0.933 51 K CB -0.291 31.885 32.500 -0.541 0.000 0.717 51 K HN 0.413 nan 8.250 nan 0.000 0.442 52 L N 0.937 122.110 121.223 -0.084 0.000 2.079 52 L HA -0.232 4.119 4.340 0.019 0.000 0.210 52 L C 1.896 178.736 176.870 -0.049 0.000 1.081 52 L CA 1.308 56.118 54.840 -0.049 0.000 0.752 52 L CB -0.290 41.765 42.059 -0.008 0.000 0.896 52 L HN 0.212 nan 8.230 nan 0.000 0.433 53 D N -0.682 119.682 120.400 -0.060 0.000 2.137 53 D HA -0.088 4.563 4.640 0.019 0.000 0.202 53 D C 1.690 177.933 176.300 -0.095 0.000 0.970 53 D CA 1.018 54.984 54.000 -0.057 0.000 0.837 53 D CB -0.038 40.754 40.800 -0.014 0.000 0.981 53 D HN 0.278 nan 8.370 nan 0.000 0.475 54 N N -0.573 118.031 118.700 -0.159 0.000 2.197 54 N HA -0.019 4.732 4.740 0.019 0.000 0.201 54 N C 0.616 176.084 175.510 -0.070 0.000 1.148 54 N CA 0.883 53.844 53.050 -0.148 0.000 0.883 54 N CB 1.195 39.485 38.487 -0.329 0.000 1.012 54 N HN 0.082 nan 8.380 nan 0.000 0.507 55 S N -1.476 114.178 115.700 -0.076 0.000 2.427 55 S HA -0.192 4.289 4.470 0.019 0.000 0.253 55 S C 0.130 174.685 174.600 -0.075 0.000 1.246 55 S CA 1.047 59.206 58.200 -0.067 0.000 1.421 55 S CB -2.253 60.925 63.200 -0.036 0.000 1.769 55 S HN 0.217 nan 8.310 nan 0.000 0.620 56 V N -2.041 117.850 119.914 -0.038 0.000 3.130 56 V HA 0.920 5.051 4.120 0.019 0.000 0.310 56 V C -0.141 175.989 176.094 0.059 0.000 1.158 56 V CA -1.582 60.712 62.300 -0.010 0.000 1.029 56 V CB 0.923 32.801 31.823 0.091 0.000 1.057 56 V HN 0.350 nan 8.190 nan 0.000 0.436 57 Y N 1.325 121.718 120.300 0.156 0.000 2.301 57 Y HA 0.604 5.165 4.550 0.018 0.000 0.328 57 Y C -2.031 173.882 175.900 0.022 0.000 1.242 57 Y CA -2.069 56.087 58.100 0.093 0.000 1.323 57 Y CB 0.334 38.856 38.460 0.103 0.000 1.266 57 Y HN 0.490 nan 8.280 nan 0.000 0.527 58 P HA -0.010 nan 4.420 nan 0.000 0.266 58 P C -0.174 177.248 177.300 0.204 0.000 1.193 58 P CA -0.107 62.941 63.100 -0.088 0.000 0.770 58 P CB 0.262 31.752 31.700 -0.350 0.000 0.836 59 T N -1.308 113.340 114.554 0.157 0.000 2.816 59 T HA 0.121 4.482 4.350 0.019 0.000 0.282 59 T C 1.315 176.109 174.700 0.157 0.000 0.993 59 T CA -0.202 61.975 62.100 0.127 0.000 0.994 59 T CB -0.210 68.707 68.868 0.082 0.000 1.025 59 T HN 0.298 nan 8.240 nan 0.000 0.529 60 T N 0.670 115.241 114.554 0.028 0.000 2.699 60 T HA -0.168 4.194 4.350 0.019 0.000 0.268 60 T C 1.537 176.294 174.700 0.095 0.000 1.036 60 T CA 2.095 64.207 62.100 0.020 0.000 1.147 60 T CB -0.662 68.181 68.868 -0.042 0.000 0.862 60 T HN 0.871 nan 8.240 nan 0.000 0.446 61 D N 0.359 120.799 120.400 0.068 0.000 2.149 61 D HA -0.058 4.593 4.640 0.019 0.000 0.201 61 D C 2.363 178.703 176.300 0.066 0.000 0.972 61 D CA 0.885 54.919 54.000 0.058 0.000 0.835 61 D CB -0.007 40.818 40.800 0.042 0.000 0.966 61 D HN 0.425 nan 8.370 nan 0.000 0.476 62 Q N -0.241 119.606 119.800 0.079 0.000 2.119 62 Q HA 0.133 4.484 4.340 0.019 0.000 0.201 62 Q C 1.243 177.275 176.000 0.053 0.000 0.972 62 Q CA 0.765 56.605 55.803 0.061 0.000 0.847 62 Q CB -0.041 28.733 28.738 0.060 0.000 0.903 62 Q HN 0.340 nan 8.270 nan 0.000 0.433 63 G N 0.063 108.932 108.800 0.115 0.000 2.796 63 G HA2 -0.310 3.661 3.960 0.019 0.000 0.226 63 G HA3 -0.310 3.661 3.960 0.019 0.000 0.226 63 G C 0.248 175.068 174.900 -0.135 0.000 1.381 63 G CA -0.177 44.986 45.100 0.104 0.000 0.867 63 G HN 0.255 nan 8.290 nan 0.000 0.552 64 L N -0.026 121.082 121.223 -0.193 0.000 2.275 64 L HA -0.012 4.339 4.340 0.019 0.000 0.215 64 L C 2.713 179.512 176.870 -0.120 0.000 1.119 64 L CA 1.814 56.487 54.840 -0.278 0.000 0.790 64 L CB -0.424 41.523 42.059 -0.187 0.000 0.919 64 L HN 0.684 nan 8.230 nan 0.000 0.443 65 E N 0.553 120.725 120.200 -0.048 0.000 2.267 65 E HA -0.207 4.154 4.350 0.019 0.000 0.197 65 E C 2.219 178.844 176.600 0.041 0.000 0.998 65 E CA 1.134 57.538 56.400 0.005 0.000 0.830 65 E CB -0.263 29.446 29.700 0.014 0.000 0.751 65 E HN 0.456 nan 8.360 nan 0.000 0.491 66 A N 0.276 123.103 122.820 0.011 0.000 2.070 66 A HA -0.125 4.206 4.320 0.019 0.000 0.220 66 A C 1.959 179.718 177.584 0.293 0.000 1.159 66 A CA 0.874 52.971 52.037 0.100 0.000 0.656 66 A CB -0.463 18.505 19.000 -0.053 0.000 0.800 66 A HN 0.239 nan 8.150 nan 0.000 0.453 67 L N -0.943 120.368 121.223 0.148 0.000 2.291 67 L HA -0.074 4.277 4.340 0.019 0.000 0.214 67 L C 2.022 179.096 176.870 0.340 0.000 1.120 67 L CA 0.494 55.494 54.840 0.267 0.000 0.799 67 L CB -0.166 41.940 42.059 0.079 0.000 0.925 67 L HN 0.257 nan 8.230 nan 0.000 0.446 68 V N -2.035 118.027 119.914 0.247 0.000 2.672 68 V HA 0.060 4.191 4.120 0.019 0.000 0.242 68 V C 0.965 177.199 176.094 0.233 0.000 1.059 68 V CA 1.218 63.633 62.300 0.192 0.000 1.081 68 V CB 0.328 32.213 31.823 0.103 0.000 0.752 68 V HN 0.562 nan 8.190 nan 0.000 0.472 69 T N -1.795 112.889 114.554 0.215 0.000 2.900 69 T HA 0.429 4.790 4.350 0.019 0.000 0.303 69 T C -0.746 173.885 174.700 -0.115 0.000 1.142 69 T CA -0.737 61.430 62.100 0.111 0.000 1.007 69 T CB 2.217 71.107 68.868 0.037 0.000 1.156 69 T HN 0.113 nan 8.240 nan 0.000 0.490 70 K N 2.942 123.028 120.400 -0.523 0.000 2.453 70 K HA 0.238 4.569 4.320 0.019 0.000 0.280 70 K C -1.906 174.493 176.600 -0.336 0.000 1.045 70 K CA -1.035 54.685 56.287 -0.946 0.000 1.059 70 K CB 0.181 32.207 32.500 -0.790 0.000 0.901 70 K HN 0.467 nan 8.250 nan 0.000 0.475 71 P HA 0.187 nan 4.420 nan 0.000 0.279 71 P C -0.957 176.329 177.300 -0.024 0.000 1.276 71 P CA -0.646 62.431 63.100 -0.038 0.000 0.801 71 P CB 1.328 33.061 31.700 0.055 0.000 1.127 72 S N -1.357 114.345 115.700 0.004 0.000 2.689 72 S HA 0.442 4.923 4.470 0.019 0.000 0.306 72 S C -0.489 174.129 174.600 0.032 0.000 1.104 72 S CA -0.444 57.762 58.200 0.011 0.000 0.973 72 S CB 0.729 63.931 63.200 0.004 0.000 1.121 72 S HN 0.527 nan 8.310 nan 0.000 0.523 73 S N 2.092 117.810 115.700 0.031 0.000 3.766 73 S HA -0.082 4.399 4.470 0.019 0.000 0.416 73 S C -2.457 172.171 174.600 0.048 0.000 0.902 73 S CA -0.094 58.127 58.200 0.034 0.000 1.283 73 S CB -1.527 61.690 63.200 0.027 0.000 0.891 73 S HN 0.571 nan 8.310 nan 0.000 0.556 74 P HA 0.434 nan 4.420 nan 0.000 0.296 74 P C -0.362 176.978 177.300 0.067 0.000 1.301 74 P CA -0.556 62.576 63.100 0.054 0.000 0.862 74 P CB 0.870 32.603 31.700 0.056 0.000 1.046 75 E N 4.215 124.443 120.200 0.047 0.000 2.290 75 E HA 0.172 4.533 4.350 0.019 0.000 0.277 75 E C -1.726 174.907 176.600 0.056 0.000 1.035 75 E CA -1.888 54.536 56.400 0.040 0.000 0.873 75 E CB 0.303 30.010 29.700 0.012 0.000 1.029 75 E HN 0.305 nan 8.360 nan 0.000 0.419 76 P HA 0.018 nan 4.420 nan 0.000 0.270 76 P C -0.378 176.951 177.300 0.049 0.000 1.223 76 P CA 0.083 63.226 63.100 0.071 0.000 0.785 76 P CB 0.688 32.427 31.700 0.064 0.000 0.923 77 R N 0.590 121.108 120.500 0.030 0.000 2.362 77 R HA 0.107 4.458 4.340 0.019 0.000 0.227 77 R C 0.574 176.889 176.300 0.026 0.000 0.905 77 R CA 0.176 56.291 56.100 0.026 0.000 1.067 77 R CB -0.004 30.306 30.300 0.016 0.000 1.078 77 R HN 0.406 nan 8.270 nan 0.000 0.516 78 N N 0.026 118.741 118.700 0.024 0.000 2.536 78 N HA -0.021 4.730 4.740 0.019 0.000 0.286 78 N C -1.489 174.041 175.510 0.034 0.000 1.577 78 N CA -0.412 52.647 53.050 0.016 0.000 0.883 78 N CB 0.163 38.640 38.487 -0.016 0.000 1.390 78 N HN 0.036 nan 8.380 nan 0.000 0.491 79 Y N 1.651 121.924 120.300 -0.045 0.000 2.544 79 Y HA 0.137 4.701 4.550 0.023 0.000 0.330 79 Y C 0.885 176.764 175.900 -0.035 0.000 1.136 79 Y CA -0.133 57.960 58.100 -0.011 0.000 1.417 79 Y CB 0.375 38.843 38.460 0.014 0.000 1.229 79 Y HN 0.095 nan 8.280 nan 0.000 0.532 80 R N 5.309 125.492 120.500 -0.529 0.000 2.484 80 R HA -0.064 4.287 4.340 0.019 0.000 0.293 80 R C -0.120 175.952 176.300 -0.379 0.000 1.023 80 R CA -0.304 55.476 56.100 -0.533 0.000 1.037 80 R CB -0.000 29.714 30.300 -0.975 0.000 0.951 80 R HN 0.767 nan 8.270 nan 0.000 0.418 81 N N 3.362 121.969 118.700 -0.154 0.000 2.276 81 N HA -0.087 4.664 4.740 0.019 0.000 0.279 81 N C 0.527 175.979 175.510 -0.096 0.000 1.379 81 N CA 1.795 54.809 53.050 -0.059 0.000 0.886 81 N CB 0.168 38.625 38.487 -0.050 0.000 1.199 81 N HN 0.824 nan 8.380 nan 0.000 0.493 82 G N 1.670 110.464 108.800 -0.010 0.000 2.157 82 G HA2 0.015 3.986 3.960 0.019 0.000 0.239 82 G HA3 0.015 3.986 3.960 0.019 0.000 0.239 82 G C 0.727 175.595 174.900 -0.053 0.000 0.982 82 G CA 0.322 45.413 45.100 -0.014 0.000 0.650 82 G HN 1.487 nan 8.290 nan 0.000 0.527 83 G N -1.443 107.260 108.800 -0.162 0.000 2.681 83 G HA2 -0.004 3.967 3.960 0.019 0.000 0.220 83 G HA3 -0.004 3.967 3.960 0.019 0.000 0.220 83 G C 0.103 174.689 174.900 -0.524 0.000 1.353 83 G CA 0.416 45.381 45.100 -0.225 0.000 0.872 83 G HN 1.068 nan 8.290 nan 0.000 0.557 84 Y N -0.705 119.571 120.300 -0.039 0.000 2.426 84 Y HA 0.645 5.202 4.550 0.011 0.000 0.249 84 Y C 1.226 177.120 175.900 -0.010 0.000 1.103 84 Y CA 0.351 58.430 58.100 -0.036 0.000 1.256 84 Y CB 0.873 39.335 38.460 0.004 0.000 1.208 84 Y HN 0.624 nan 8.280 nan 0.000 0.519 85 I N 0.503 121.142 120.570 0.115 0.000 2.841 85 I HA 0.152 4.333 4.170 0.019 0.000 0.298 85 I C 0.242 176.385 176.117 0.044 0.000 1.304 85 I CA -0.714 60.623 61.300 0.063 0.000 1.019 85 I CB 1.923 39.959 38.000 0.060 0.000 1.282 85 I HN 0.032 nan 8.210 nan 0.000 0.432 86 K N 5.327 125.741 120.400 0.023 0.000 2.228 86 K HA 0.063 4.394 4.320 0.019 0.000 0.202 86 K C 0.284 176.899 176.600 0.025 0.000 1.051 86 K CA 0.503 56.801 56.287 0.019 0.000 0.960 86 K CB 0.188 32.692 32.500 0.007 0.000 0.743 86 K HN 0.648 nan 8.250 nan 0.000 0.458 87 R N -0.221 120.294 120.500 0.025 0.000 2.690 87 R HA 0.331 4.682 4.340 0.019 0.000 0.269 87 R C -1.489 174.826 176.300 0.025 0.000 1.037 87 R CA -0.919 55.197 56.100 0.026 0.000 0.877 87 R CB 0.753 31.064 30.300 0.019 0.000 1.255 87 R HN -0.048 nan 8.270 nan 0.000 0.467 88 L N 2.658 123.898 121.223 0.029 0.000 2.331 88 L HA 0.439 4.791 4.340 0.019 0.000 0.278 88 L C -1.716 175.186 176.870 0.053 0.000 1.106 88 L CA -2.002 52.859 54.840 0.035 0.000 0.824 88 L CB 0.931 43.013 42.059 0.037 0.000 1.142 88 L HN 0.539 nan 8.230 nan 0.000 0.443 89 P HA 0.213 nan 4.420 nan 0.000 0.275 89 P C -0.962 176.457 177.300 0.199 0.000 1.228 89 P CA -0.456 62.715 63.100 0.117 0.000 0.786 89 P CB 1.196 32.966 31.700 0.117 0.000 0.927 90 K N 0.986 121.441 120.400 0.092 0.000 2.106 90 K HA 0.229 4.561 4.320 0.019 0.000 0.246 90 K C 0.351 176.866 176.600 -0.141 0.000 0.987 90 K CA -0.596 55.667 56.287 -0.040 0.000 0.904 90 K CB 0.544 33.004 32.500 -0.066 0.000 1.071 90 K HN 0.555 nan 8.250 nan 0.000 0.453 91 D N 0.557 120.651 120.400 -0.511 0.000 2.398 91 D HA 0.058 4.709 4.640 0.019 0.000 0.247 91 D C -1.979 174.127 176.300 -0.323 0.000 1.227 91 D CA -1.748 51.925 54.000 -0.544 0.000 0.980 91 D CB 0.107 40.447 40.800 -0.767 0.000 1.106 91 D HN 0.088 nan 8.370 nan 0.000 0.493 92 P HA -0.052 nan 4.420 nan 0.000 0.223 92 P C 0.371 177.168 177.300 -0.839 0.000 1.144 92 P CA 0.990 63.596 63.100 -0.824 0.000 0.783 92 P CB 0.027 30.892 31.700 -1.391 0.000 0.771 93 W N -1.530 119.713 121.300 -0.095 0.000 3.239 93 W HA 0.437 5.108 4.660 0.018 0.000 0.368 93 W C 0.947 177.416 176.519 -0.083 0.000 1.154 93 W CA 0.436 57.735 57.345 -0.077 0.000 1.860 93 W CB -0.460 28.957 29.460 -0.072 0.000 1.094 93 W HN 0.124 nan 8.180 nan 0.000 0.643 94 G N 1.506 110.306 108.800 0.000 0.000 2.157 94 G HA2 -0.264 3.707 3.960 0.019 0.000 0.248 94 G HA3 -0.264 3.707 3.960 0.019 0.000 0.248 94 G C 0.003 174.887 174.900 -0.027 0.000 0.979 94 G CA -0.231 44.858 45.100 -0.019 0.000 0.650 94 G HN 0.158 nan 8.290 nan 0.000 0.529 95 N N 0.728 119.403 118.700 -0.042 0.000 2.430 95 N HA 0.457 5.209 4.740 0.019 0.000 0.298 95 N C -0.018 175.387 175.510 -0.176 0.000 1.130 95 N CA -0.497 52.508 53.050 -0.074 0.000 0.894 95 N CB 1.095 39.558 38.487 -0.040 0.000 1.209 95 N HN 0.448 nan 8.380 nan 0.000 0.503 96 E N 0.571 120.694 120.200 -0.129 0.000 2.392 96 E HA 0.044 4.405 4.350 0.019 0.000 0.264 96 E C -0.408 176.072 176.600 -0.200 0.000 1.024 96 E CA 0.074 56.398 56.400 -0.127 0.000 0.903 96 E CB 0.409 30.081 29.700 -0.048 0.000 0.963 96 E HN 0.346 nan 8.360 nan 0.000 0.432 97 Y N 1.890 122.150 120.300 -0.068 0.000 2.578 97 Y HA -0.071 4.489 4.550 0.018 0.000 0.339 97 Y C 0.941 176.720 175.900 -0.201 0.000 1.231 97 Y CA 0.348 58.374 58.100 -0.123 0.000 1.461 97 Y CB 0.425 38.830 38.460 -0.092 0.000 1.323 97 Y HN 0.314 nan 8.280 nan 0.000 0.590 98 Q N 2.120 121.754 119.800 -0.275 0.000 2.214 98 Q HA 0.321 4.672 4.340 0.019 0.000 0.251 98 Q C -1.471 174.338 176.000 -0.319 0.000 0.936 98 Q CA -0.727 54.751 55.803 -0.542 0.000 0.894 98 Q CB 2.227 30.140 28.738 -1.375 0.000 1.252 98 Q HN 0.728 nan 8.270 nan 0.000 0.448 99 Y N 0.972 121.154 120.300 -0.197 0.000 2.441 99 Y HA 0.503 5.062 4.550 0.014 0.000 0.334 99 Y C -1.653 174.295 175.900 0.080 0.000 1.061 99 Y CA -0.592 57.504 58.100 -0.006 0.000 1.032 99 Y CB 1.489 39.928 38.460 -0.034 0.000 1.266 99 Y HN 0.626 nan 8.280 nan 0.000 0.441 100 M N 4.989 124.292 119.600 -0.496 0.000 2.327 100 M HA 0.488 4.979 4.480 0.019 0.000 0.298 100 M C -1.129 174.741 176.300 -0.716 0.000 1.065 100 M CA -0.742 54.276 55.300 -0.469 0.000 0.916 100 M CB 2.389 34.920 32.600 -0.115 0.000 1.630 100 M HN 0.605 nan 8.290 nan 0.000 0.442 101 S N 4.259 119.630 115.700 -0.548 0.000 2.737 101 S HA 0.574 5.055 4.470 0.019 0.000 0.269 101 S C -2.837 171.689 174.600 -0.124 0.000 1.150 101 S CA -1.094 56.919 58.200 -0.311 0.000 1.077 101 S CB 1.336 64.387 63.200 -0.248 0.000 1.075 101 S HN 0.424 nan 8.310 nan 0.000 0.476 102 P HA 0.300 nan 4.420 nan 0.000 0.271 102 P C 0.519 177.746 177.300 -0.122 0.000 1.216 102 P CA 0.036 63.088 63.100 -0.079 0.000 0.771 102 P CB 0.540 32.216 31.700 -0.041 0.000 0.864 103 G N 1.878 110.599 108.800 -0.131 0.000 2.562 103 G HA2 0.133 4.104 3.960 0.019 0.000 0.275 103 G HA3 0.133 4.104 3.960 0.019 0.000 0.275 103 G C 0.246 175.055 174.900 -0.151 0.000 1.196 103 G CA -0.336 44.676 45.100 -0.146 0.000 0.908 103 G HN 0.339 nan 8.290 nan 0.000 0.524 104 D N -0.730 119.541 120.400 -0.215 0.000 2.323 104 D HA 0.035 4.686 4.640 0.019 0.000 0.218 104 D C 2.092 178.209 176.300 -0.305 0.000 0.973 104 D CA 0.604 54.458 54.000 -0.243 0.000 0.890 104 D CB 0.359 40.992 40.800 -0.279 0.000 1.011 104 D HN 0.207 nan 8.370 nan 0.000 0.499 105 K N 0.207 120.343 120.400 -0.439 0.000 2.356 105 K HA 0.300 4.631 4.320 0.019 0.000 0.195 105 K C 1.104 177.578 176.600 -0.211 0.000 1.037 105 K CA 0.144 56.146 56.287 -0.475 0.000 1.014 105 K CB 1.572 33.450 32.500 -1.037 0.000 0.815 105 K HN 0.111 nan 8.250 nan 0.000 0.507 106 G N -0.710 108.009 108.800 -0.134 0.000 2.619 106 G HA2 0.151 4.122 3.960 0.019 0.000 0.305 106 G HA3 0.151 4.122 3.960 0.019 0.000 0.305 106 G C 0.379 175.254 174.900 -0.042 0.000 1.330 106 G CA -0.416 44.660 45.100 -0.039 0.000 0.789 106 G HN -0.177 nan 8.290 nan 0.000 0.487 107 T N 0.165 114.715 114.554 -0.008 0.000 2.684 107 T HA -0.054 4.307 4.350 0.019 0.000 0.267 107 T C 1.205 175.866 174.700 -0.064 0.000 1.036 107 T CA 1.994 64.095 62.100 0.000 0.000 1.148 107 T CB -0.600 68.312 68.868 0.074 0.000 0.863 107 T HN 0.652 nan 8.240 nan 0.000 0.436 108 I N -0.872 119.629 120.570 -0.116 0.000 2.545 108 I HA 0.627 4.808 4.170 0.019 0.000 0.292 108 I C -1.843 174.262 176.117 -0.021 0.000 1.040 108 I CA -1.243 59.955 61.300 -0.170 0.000 1.068 108 I CB 2.297 40.116 38.000 -0.301 0.000 1.251 108 I HN -0.274 nan 8.210 nan 0.000 0.424 109 D N 7.024 127.431 120.400 0.012 0.000 2.256 109 D HA 0.633 5.284 4.640 0.019 0.000 0.240 109 D C -0.570 176.013 176.300 0.472 0.000 1.062 109 D CA 0.129 54.303 54.000 0.290 0.000 0.832 109 D CB 2.416 43.344 40.800 0.213 0.000 1.135 109 D HN 0.496 nan 8.370 nan 0.000 0.484 110 I N 3.314 124.211 120.570 0.545 0.000 2.447 110 I HA 0.506 4.687 4.170 0.019 0.000 0.287 110 I C -0.618 175.771 176.117 0.453 0.000 1.023 110 I CA -0.963 60.584 61.300 0.412 0.000 1.083 110 I CB 0.748 38.857 38.000 0.181 0.000 1.245 110 I HN 0.241 nan 8.210 nan 0.000 0.434 111 F N 2.248 122.322 119.950 0.206 0.000 2.713 111 F HA 0.744 5.282 4.527 0.018 0.000 0.311 111 F C -0.859 175.097 175.800 0.259 0.000 1.141 111 F CA -0.901 57.184 58.000 0.140 0.000 0.939 111 F CB 1.816 40.914 39.000 0.164 0.000 1.325 111 F HN 0.255 nan 8.300 nan 0.000 0.453 112 T N 1.669 116.412 114.554 0.315 0.000 2.829 112 T HA 0.466 4.828 4.350 0.019 0.000 0.280 112 T C 0.131 174.952 174.700 0.202 0.000 0.999 112 T CA -0.709 61.498 62.100 0.178 0.000 0.983 112 T CB 1.200 70.191 68.868 0.205 0.000 0.968 112 T HN 0.794 nan 8.240 nan 0.000 0.446 113 L N 4.092 125.396 121.223 0.135 0.000 2.650 113 L HA 0.306 4.658 4.340 0.019 0.000 0.235 113 L C 1.616 178.410 176.870 -0.126 0.000 1.149 113 L CA 0.302 55.195 54.840 0.088 0.000 0.887 113 L CB -1.274 40.843 42.059 0.096 0.000 1.021 113 L HN 1.106 nan 8.230 nan 0.000 0.441 114 G N -0.180 108.451 108.800 -0.282 0.000 2.693 114 G HA2 -0.287 3.684 3.960 0.019 0.000 0.226 114 G HA3 -0.287 3.684 3.960 0.019 0.000 0.226 114 G C 0.720 174.897 174.900 -1.205 0.000 1.354 114 G CA -0.149 44.452 45.100 -0.831 0.000 0.873 114 G HN 0.194 nan 8.290 nan 0.000 0.562 115 A N -0.633 121.237 122.820 -1.585 0.000 2.024 115 A HA 0.034 4.365 4.320 0.019 0.000 0.220 115 A C 2.002 179.247 177.584 -0.563 0.000 1.164 115 A CA 2.650 53.853 52.037 -1.390 0.000 0.643 115 A CB -0.495 17.998 19.000 -0.846 0.000 0.806 115 A HN 1.460 nan 8.150 nan 0.000 0.451 116 D N -2.074 118.092 120.400 -0.389 0.000 2.349 116 D HA 0.222 4.873 4.640 0.019 0.000 0.215 116 D C 1.197 177.413 176.300 -0.140 0.000 1.016 116 D CA 0.803 54.684 54.000 -0.198 0.000 0.870 116 D CB -0.871 39.846 40.800 -0.138 0.000 0.917 116 D HN 0.760 nan 8.370 nan 0.000 0.524 117 G N 0.250 108.951 108.800 -0.166 0.000 2.225 117 G HA2 -0.329 3.642 3.960 0.019 0.000 0.267 117 G HA3 -0.329 3.642 3.960 0.019 0.000 0.267 117 G C -0.054 174.823 174.900 -0.038 0.000 1.024 117 G CA 0.717 45.766 45.100 -0.084 0.000 0.784 117 G HN 0.668 nan 8.290 nan 0.000 0.507 118 Q N -1.196 118.581 119.800 -0.038 0.000 2.511 118 Q HA 0.522 4.873 4.340 0.019 0.000 0.289 118 Q C -0.494 175.517 176.000 0.017 0.000 1.021 118 Q CA -0.853 54.950 55.803 -0.002 0.000 0.785 118 Q CB 1.340 30.070 28.738 -0.015 0.000 1.472 118 Q HN 0.342 nan 8.270 nan 0.000 0.411 119 E N 0.348 120.571 120.200 0.039 0.000 2.373 119 E HA 0.436 4.798 4.350 0.019 0.000 0.267 119 E C -0.058 176.559 176.600 0.029 0.000 1.032 119 E CA 0.997 57.427 56.400 0.049 0.000 0.889 119 E CB 0.425 30.149 29.700 0.041 0.000 0.984 119 E HN 0.829 nan 8.360 nan 0.000 0.425 120 G N 1.753 110.578 108.800 0.043 0.000 2.828 120 G HA2 0.232 4.203 3.960 0.019 0.000 0.463 120 G HA3 0.232 4.203 3.960 0.019 0.000 0.463 120 G C 0.194 175.105 174.900 0.018 0.000 1.394 120 G CA -0.549 44.573 45.100 0.036 0.000 0.862 120 G HN 1.404 nan 8.290 nan 0.000 0.540 121 G N -1.119 107.693 108.800 0.019 0.000 2.459 121 G HA2 0.518 4.490 3.960 0.019 0.000 0.685 121 G HA3 0.518 4.490 3.960 0.019 0.000 0.685 121 G C -0.703 174.214 174.900 0.028 0.000 1.303 121 G CA 0.712 45.815 45.100 0.005 0.000 0.907 121 G HN 1.303 nan 8.290 nan 0.000 0.632 122 E N -0.815 119.397 120.200 0.020 0.000 2.393 122 E HA 0.676 5.037 4.350 0.019 0.000 0.265 122 E C 1.071 177.695 176.600 0.040 0.000 0.941 122 E CA 0.341 56.765 56.400 0.040 0.000 0.801 122 E CB 1.943 31.657 29.700 0.024 0.000 1.313 122 E HN 2.268 nan 8.360 nan 0.000 0.435 123 G N 0.729 109.569 108.800 0.066 0.000 2.574 123 G HA2 -0.397 3.574 3.960 0.019 0.000 0.286 123 G HA3 -0.397 3.574 3.960 0.019 0.000 0.286 123 G C 0.847 175.798 174.900 0.085 0.000 1.212 123 G CA 0.594 45.738 45.100 0.074 0.000 0.979 123 G HN 0.813 nan 8.290 nan 0.000 0.557 124 A N -0.355 122.498 122.820 0.055 0.000 2.121 124 A HA 0.463 4.794 4.320 0.019 0.000 0.218 124 A C 2.679 180.137 177.584 -0.210 0.000 1.154 124 A CA 2.472 54.530 52.037 0.036 0.000 0.679 124 A CB -0.605 18.460 19.000 0.108 0.000 0.795 124 A HN 2.203 nan 8.150 nan 0.000 0.458 125 A N -0.606 122.112 122.820 -0.170 0.000 2.238 125 A HA 0.588 4.919 4.320 0.019 0.000 0.208 125 A C 1.308 178.799 177.584 -0.154 0.000 1.177 125 A CA 0.603 52.497 52.037 -0.237 0.000 0.804 125 A CB -0.700 18.212 19.000 -0.146 0.000 0.823 125 A HN 0.859 nan 8.150 nan 0.000 0.482 126 A N 0.692 123.483 122.820 -0.048 0.000 2.445 126 A HA 0.415 4.747 4.320 0.019 0.000 0.242 126 A C -0.566 177.009 177.584 -0.015 0.000 1.075 126 A CA -0.296 51.780 52.037 0.065 0.000 0.777 126 A CB 0.109 19.279 19.000 0.284 0.000 1.013 126 A HN 0.362 nan 8.150 nan 0.000 0.493 127 D N 0.731 121.160 120.400 0.050 0.000 2.304 127 D HA 0.466 5.117 4.640 0.019 0.000 0.250 127 D C -0.371 175.851 176.300 -0.130 0.000 1.107 127 D CA 0.630 54.642 54.000 0.020 0.000 0.885 127 D CB 1.082 41.968 40.800 0.144 0.000 1.192 127 D HN 0.367 nan 8.370 nan 0.000 0.436 128 I N 1.181 121.603 120.570 -0.247 0.000 2.447 128 I HA 0.508 4.689 4.170 0.019 0.000 0.287 128 I C 0.614 176.483 176.117 -0.413 0.000 1.023 128 I CA -0.555 60.441 61.300 -0.507 0.000 1.083 128 I CB 2.105 39.747 38.000 -0.597 0.000 1.245 128 I HN 0.288 nan 8.210 nan 0.000 0.434 129 G N 3.217 111.532 108.800 -0.808 0.000 2.733 129 G HA2 0.199 4.170 3.960 0.019 0.000 0.288 129 G HA3 0.199 4.170 3.960 0.019 0.000 0.288 129 G C 0.425 174.945 174.900 -0.633 0.000 1.373 129 G CA -0.591 43.930 45.100 -0.965 0.000 0.895 129 G HN 0.604 nan 8.290 nan 0.000 0.479 130 N N -1.089 117.479 118.700 -0.220 0.000 2.443 130 N HA -0.097 4.654 4.740 0.019 0.000 0.184 130 N C 1.641 177.180 175.510 0.048 0.000 1.037 130 N CA 1.751 54.786 53.050 -0.026 0.000 0.896 130 N CB -0.330 38.213 38.487 0.093 0.000 0.959 130 N HN 0.788 nan 8.380 nan 0.000 0.442 131 W N 1.564 122.893 121.300 0.047 0.000 2.737 131 W HA 0.286 4.956 4.660 0.017 0.000 0.262 131 W C 0.626 177.180 176.519 0.058 0.000 1.282 131 W CA 0.422 57.787 57.345 0.033 0.000 1.386 131 W CB -0.469 28.991 29.460 0.001 0.000 1.099 131 W HN 0.065 nan 8.180 nan 0.000 0.621 132 N N 0.292 118.785 118.700 -0.345 0.000 2.194 132 N HA 0.057 4.808 4.740 0.019 0.000 0.231 132 N C 0.962 176.505 175.510 0.055 0.000 1.247 132 N CA -0.082 52.919 53.050 -0.082 0.000 0.884 132 N CB -1.090 37.375 38.487 -0.037 0.000 1.146 132 N HN 0.193 nan 8.380 nan 0.000 0.516 133 M N 0.417 120.005 119.600 -0.019 0.000 2.089 133 M HA -0.258 4.234 4.480 0.019 0.000 0.257 133 M C 1.478 177.882 176.300 0.173 0.000 1.071 133 M CA 2.173 57.514 55.300 0.068 0.000 1.096 133 M CB -0.386 32.209 32.600 -0.009 0.000 1.330 133 M HN 0.118 nan 8.290 nan 0.000 0.403 134 Q N 0.655 120.510 119.800 0.092 0.000 2.242 134 Q HA -0.222 4.129 4.340 0.019 0.000 0.211 134 Q C 1.409 177.434 176.000 0.042 0.000 0.992 134 Q CA 1.813 57.654 55.803 0.063 0.000 0.889 134 Q CB -0.685 28.077 28.738 0.040 0.000 0.913 134 Q HN 0.510 nan 8.270 nan 0.000 0.422 135 D N -0.552 119.858 120.400 0.016 0.000 2.219 135 D HA -0.102 4.550 4.640 0.019 0.000 0.205 135 D C 0.224 176.329 176.300 -0.325 0.000 0.970 135 D CA 0.859 54.735 54.000 -0.207 0.000 0.851 135 D CB -0.063 40.490 40.800 -0.412 0.000 0.943 135 D HN 0.326 nan 8.370 nan 0.000 0.488 136 F N 0.057 119.999 119.950 -0.013 0.000 2.819 136 F HA 0.325 4.864 4.527 0.019 0.000 0.294 136 F C 0.956 176.757 175.800 0.001 0.000 1.166 136 F CA -0.560 57.439 58.000 -0.001 0.000 1.374 136 F CB 0.253 39.254 39.000 0.002 0.000 0.956 136 F HN -0.263 nan 8.300 nan 0.000 0.509 137 Q N 0.000 119.863 119.800 0.105 0.000 2.315 137 Q HA 0.000 4.351 4.340 0.019 0.000 0.214 137 Q CA 0.000 55.848 55.803 0.075 0.000 1.022 137 Q CB 0.000 28.776 28.738 0.063 0.000 1.108 137 Q HN 0.000 nan 8.270 nan 0.000 0.481