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 2xkh_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVNWAAVVDD FYQELFKAHP EYQNKFGFKG VALGSLKGNA AYKTQAGKTV DATA SEQUENCE DYINAAIGGS ADAAGLASRH KGRNVGSAEF HNAKACAAKA CSAHGAPDLG DATA SEQUENCE HAIDDILSHL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.205 176.300 -0.158 0.000 1.140 0 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 0 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 1 V N 2.853 122.584 119.914 -0.305 0.000 2.673 1 V HA -0.024 4.094 4.120 -0.002 0.000 0.303 1 V C 0.966 176.720 176.094 -0.568 0.000 1.046 1 V CA 0.120 62.057 62.300 -0.604 0.000 1.126 1 V CB 0.459 31.522 31.823 -1.267 0.000 0.934 1 V HN 0.794 nan 8.190 nan 0.000 0.487 2 N N 3.933 122.393 118.700 -0.399 0.000 2.971 2 N HA 0.044 4.783 4.740 -0.002 0.000 0.294 2 N C 0.774 176.135 175.510 -0.249 0.000 1.210 2 N CA 0.163 53.073 53.050 -0.233 0.000 1.157 2 N CB -0.237 38.184 38.487 -0.109 0.000 1.450 2 N HN 0.737 nan 8.380 nan 0.000 0.527 3 W N 1.936 123.198 121.300 -0.064 0.000 2.338 3 W HA -0.218 4.441 4.660 -0.002 0.000 0.304 3 W C 2.234 178.701 176.519 -0.086 0.000 1.212 3 W CA 1.005 58.301 57.345 -0.083 0.000 1.264 3 W CB -0.154 29.273 29.460 -0.055 0.000 1.142 3 W HN 0.524 nan 8.180 nan 0.000 0.512 4 A N 0.572 123.494 122.820 0.169 0.000 1.917 4 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 4 A C 2.023 179.644 177.584 0.062 0.000 1.182 4 A CA 2.583 54.684 52.037 0.108 0.000 0.633 4 A CB -1.296 17.755 19.000 0.085 0.000 0.819 4 A HN 0.254 nan 8.150 nan 0.000 0.448 5 A N -0.815 121.991 122.820 -0.024 0.000 1.930 5 A HA 0.084 4.402 4.320 -0.002 0.000 0.217 5 A C 2.204 179.636 177.584 -0.252 0.000 1.175 5 A CA 1.610 53.591 52.037 -0.094 0.000 0.627 5 A CB -0.762 18.177 19.000 -0.103 0.000 0.815 5 A HN 0.398 nan 8.150 nan 0.000 0.443 6 V N -0.521 119.188 119.914 -0.340 0.000 2.358 6 V HA -0.203 3.916 4.120 -0.002 0.000 0.246 6 V C 2.529 178.643 176.094 0.034 0.000 1.047 6 V CA 1.840 64.000 62.300 -0.232 0.000 1.035 6 V CB -0.786 31.025 31.823 -0.020 0.000 0.658 6 V HN 0.346 nan 8.190 nan 0.000 0.452 7 V N 0.334 120.296 119.914 0.080 0.000 2.332 7 V HA -0.271 3.848 4.120 -0.002 0.000 0.248 7 V C 2.323 178.541 176.094 0.206 0.000 1.055 7 V CA 2.222 64.580 62.300 0.098 0.000 1.038 7 V CB -0.674 31.204 31.823 0.093 0.000 0.651 7 V HN 0.566 nan 8.190 nan 0.000 0.450 8 D N -0.027 120.500 120.400 0.212 0.000 2.092 8 D HA -0.167 4.471 4.640 -0.002 0.000 0.193 8 D C 1.948 178.366 176.300 0.197 0.000 0.994 8 D CA 1.531 55.695 54.000 0.274 0.000 0.828 8 D CB -0.413 40.512 40.800 0.209 0.000 0.963 8 D HN 0.395 nan 8.370 nan 0.000 0.450 9 D N -0.251 120.241 120.400 0.154 0.000 2.123 9 D HA -0.151 4.488 4.640 -0.002 0.000 0.196 9 D C 1.839 178.192 176.300 0.089 0.000 0.992 9 D CA 0.386 54.469 54.000 0.138 0.000 0.833 9 D CB -0.520 40.405 40.800 0.208 0.000 0.954 9 D HN 0.184 nan 8.370 nan 0.000 0.455 10 F N 0.662 120.578 119.950 -0.057 0.000 2.091 10 F HA -0.312 4.213 4.527 -0.002 0.000 0.299 10 F C 2.035 177.677 175.800 -0.263 0.000 1.103 10 F CA 1.441 59.335 58.000 -0.175 0.000 1.228 10 F CB -0.586 38.247 39.000 -0.278 0.000 0.984 10 F HN -0.051 nan 8.300 nan 0.000 0.477 11 Y N 0.810 120.961 120.300 -0.249 0.000 2.274 11 Y HA -0.225 4.324 4.550 -0.002 0.000 0.290 11 Y C 2.620 178.273 175.900 -0.410 0.000 1.145 11 Y CA 1.492 59.306 58.100 -0.477 0.000 1.203 11 Y CB -1.068 37.374 38.460 -0.029 0.000 0.984 11 Y HN 0.188 nan 8.280 nan 0.000 0.533 12 Q N 0.195 119.970 119.800 -0.042 0.000 2.050 12 Q HA -0.169 4.170 4.340 -0.002 0.000 0.202 12 Q C 2.089 178.038 176.000 -0.084 0.000 0.980 12 Q CA 1.277 57.070 55.803 -0.017 0.000 0.840 12 Q CB -0.301 28.444 28.738 0.012 0.000 0.898 12 Q HN 0.485 nan 8.270 nan 0.000 0.424 13 E N 0.743 120.851 120.200 -0.154 0.000 2.051 13 E HA -0.153 4.196 4.350 -0.002 0.000 0.192 13 E C 2.153 178.624 176.600 -0.215 0.000 0.991 13 E CA 0.600 56.907 56.400 -0.156 0.000 0.799 13 E CB -0.404 29.213 29.700 -0.138 0.000 0.748 13 E HN 0.185 nan 8.360 nan 0.000 0.449 14 L N 0.182 121.139 121.223 -0.443 0.000 2.017 14 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 14 L C 2.166 178.947 176.870 -0.147 0.000 1.073 14 L CA 1.582 56.183 54.840 -0.398 0.000 0.745 14 L CB -0.459 41.105 42.059 -0.826 0.000 0.894 14 L HN -0.032 nan 8.230 nan 0.000 0.432 15 F N -0.073 119.878 119.950 0.001 0.000 2.325 15 F HA -0.030 4.496 4.527 -0.002 0.000 0.299 15 F C 2.463 178.237 175.800 -0.044 0.000 1.090 15 F CA 1.037 59.049 58.000 0.021 0.000 1.392 15 F CB -0.996 38.038 39.000 0.056 0.000 1.053 15 F HN 0.142 nan 8.300 nan 0.000 0.521 16 K N 0.534 120.982 120.400 0.080 0.000 2.057 16 K HA -0.080 4.239 4.320 -0.002 0.000 0.206 16 K C 2.159 178.705 176.600 -0.091 0.000 1.050 16 K CA 1.290 57.575 56.287 -0.004 0.000 0.935 16 K CB -0.162 32.322 32.500 -0.027 0.000 0.715 16 K HN 0.161 nan 8.250 nan 0.000 0.439 17 A N -0.003 122.712 122.820 -0.175 0.000 1.984 17 A HA -0.005 4.314 4.320 -0.002 0.000 0.214 17 A C 0.272 177.412 177.584 -0.741 0.000 1.173 17 A CA 0.578 52.361 52.037 -0.424 0.000 0.673 17 A CB -0.038 18.690 19.000 -0.453 0.000 0.830 17 A HN 0.398 nan 8.150 nan 0.000 0.453 18 H N -1.373 117.561 119.070 -0.227 0.000 2.380 18 H HA 0.211 4.766 4.556 -0.002 0.000 0.231 18 H C -2.353 172.855 175.328 -0.199 0.000 1.415 18 H CA -1.523 54.268 56.048 -0.427 0.000 1.433 18 H CB 0.606 29.631 29.762 -1.228 0.000 1.544 18 H HN 0.230 nan 8.280 nan 0.000 0.503 19 P HA -0.202 nan 4.420 nan 0.000 0.219 19 P C 1.795 179.156 177.300 0.101 0.000 1.146 19 P CA 1.178 64.327 63.100 0.081 0.000 0.808 19 P CB 0.407 32.121 31.700 0.024 0.000 0.779 20 E N -1.290 118.977 120.200 0.111 0.000 2.274 20 E HA -0.191 4.157 4.350 -0.002 0.000 0.194 20 E C 1.313 178.102 176.600 0.314 0.000 0.996 20 E CA 1.025 57.521 56.400 0.160 0.000 0.840 20 E CB -1.119 28.667 29.700 0.143 0.000 0.772 20 E HN 0.245 nan 8.360 nan 0.000 0.491 21 Y N 1.803 122.240 120.300 0.227 0.000 2.256 21 Y HA -0.167 4.382 4.550 -0.002 0.000 0.288 21 Y C 2.477 178.567 175.900 0.318 0.000 1.155 21 Y CA 1.252 59.546 58.100 0.324 0.000 1.203 21 Y CB -0.923 37.853 38.460 0.526 0.000 0.980 21 Y HN 0.230 nan 8.280 nan 0.000 0.530 22 Q N 0.140 120.062 119.800 0.204 0.000 2.364 22 Q HA -0.138 4.200 4.340 -0.002 0.000 0.207 22 Q C 1.276 177.243 176.000 -0.055 0.000 0.970 22 Q CA 0.825 56.481 55.803 -0.245 0.000 0.888 22 Q CB 0.024 28.381 28.738 -0.636 0.000 0.951 22 Q HN 0.395 nan 8.270 nan 0.000 0.469 23 N N 0.432 119.142 118.700 0.016 0.000 2.512 23 N HA -0.079 4.660 4.740 -0.002 0.000 0.183 23 N C 0.691 176.162 175.510 -0.065 0.000 1.073 23 N CA 0.811 53.847 53.050 -0.024 0.000 0.911 23 N CB 0.144 38.635 38.487 0.005 0.000 0.964 23 N HN 0.257 nan 8.380 nan 0.000 0.447 24 K N -0.438 119.916 120.400 -0.077 0.000 2.426 24 K HA 0.111 4.429 4.320 -0.002 0.000 0.193 24 K C -0.136 176.162 176.600 -0.504 0.000 1.028 24 K CA 0.208 56.331 56.287 -0.273 0.000 1.047 24 K CB 0.261 32.564 32.500 -0.328 0.000 0.821 24 K HN 0.032 nan 8.250 nan 0.000 0.513 25 F N -0.825 118.884 119.950 -0.402 0.000 2.457 25 F HA 0.305 4.832 4.527 -0.002 0.000 0.330 25 F C 1.746 177.220 175.800 -0.543 0.000 1.069 25 F CA -0.962 56.658 58.000 -0.632 0.000 1.009 25 F CB 0.570 38.701 39.000 -1.448 0.000 1.276 25 F HN -0.158 nan 8.300 nan 0.000 0.492 26 G N -0.066 108.604 108.800 -0.216 0.000 2.848 26 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.208 26 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.208 26 G C 0.611 175.514 174.900 0.005 0.000 1.152 26 G CA 0.116 45.173 45.100 -0.073 0.000 0.789 26 G HN 0.522 nan 8.290 nan 0.000 0.531 27 F N 0.155 120.152 119.950 0.078 0.000 2.668 27 F HA 0.482 5.008 4.527 -0.002 0.000 0.297 27 F C 0.833 176.604 175.800 -0.048 0.000 1.124 27 F CA -1.854 56.150 58.000 0.006 0.000 1.353 27 F CB -0.326 38.672 39.000 -0.005 0.000 0.992 27 F HN -0.135 nan 8.300 nan 0.000 0.524 28 K N 1.709 122.046 120.400 -0.104 0.000 2.550 28 K HA 0.211 4.530 4.320 -0.002 0.000 0.280 28 K C 1.330 177.922 176.600 -0.014 0.000 0.987 28 K CA 1.228 57.469 56.287 -0.077 0.000 1.048 28 K CB -0.044 32.410 32.500 -0.078 0.000 0.879 28 K HN 0.700 nan 8.250 nan 0.000 0.491 29 G N 1.981 110.768 108.800 -0.022 0.000 2.162 29 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.260 29 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.260 29 G C -0.075 174.825 174.900 -0.001 0.000 0.976 29 G CA 0.199 45.292 45.100 -0.011 0.000 0.655 29 G HN 0.536 nan 8.290 nan 0.000 0.533 30 V N 1.357 121.280 119.914 0.015 0.000 2.498 30 V HA 0.678 4.797 4.120 -0.002 0.000 0.279 30 V C 1.149 177.225 176.094 -0.030 0.000 1.048 30 V CA -0.369 61.934 62.300 0.005 0.000 0.967 30 V CB 1.244 33.087 31.823 0.033 0.000 0.988 30 V HN 1.126 nan 8.190 nan 0.000 0.473 31 A N 4.845 127.644 122.820 -0.036 0.000 2.540 31 A HA 0.246 4.565 4.320 -0.002 0.000 0.239 31 A C 1.312 178.854 177.584 -0.070 0.000 1.061 31 A CA -0.126 51.886 52.037 -0.042 0.000 0.758 31 A CB -0.030 18.949 19.000 -0.035 0.000 0.991 31 A HN 0.935 nan 8.150 nan 0.000 0.502 32 L N 2.659 123.850 121.223 -0.054 0.000 2.043 32 L HA -0.219 4.119 4.340 -0.002 0.000 0.212 32 L C 2.505 179.315 176.870 -0.100 0.000 1.075 32 L CA 1.907 56.710 54.840 -0.061 0.000 0.752 32 L CB -0.625 41.431 42.059 -0.004 0.000 0.891 32 L HN 0.927 nan 8.230 nan 0.000 0.432 33 G N -2.217 106.540 108.800 -0.072 0.000 2.848 33 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.208 33 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.208 33 G C 1.466 176.313 174.900 -0.088 0.000 1.152 33 G CA 0.426 45.484 45.100 -0.070 0.000 0.789 33 G HN 0.290 nan 8.290 nan 0.000 0.531 34 S N -0.444 115.190 115.700 -0.110 0.000 2.539 34 S HA 0.238 4.707 4.470 -0.002 0.000 0.221 34 S C 2.059 176.553 174.600 -0.177 0.000 0.987 34 S CA -0.506 57.630 58.200 -0.107 0.000 0.929 34 S CB 0.188 63.346 63.200 -0.070 0.000 0.832 34 S HN 0.286 nan 8.310 nan 0.000 0.492 35 L N 1.524 122.559 121.223 -0.313 0.000 2.081 35 L HA -0.157 4.182 4.340 -0.002 0.000 0.212 35 L C 2.149 178.716 176.870 -0.506 0.000 1.080 35 L CA 1.286 55.764 54.840 -0.604 0.000 0.754 35 L CB -0.399 40.993 42.059 -1.111 0.000 0.893 35 L HN 0.246 nan 8.230 nan 0.000 0.433 36 K N -0.295 119.918 120.400 -0.312 0.000 2.442 36 K HA -0.062 4.257 4.320 -0.002 0.000 0.198 36 K C 1.614 178.217 176.600 0.005 0.000 1.042 36 K CA 0.955 57.206 56.287 -0.060 0.000 0.958 36 K CB -0.179 32.311 32.500 -0.016 0.000 0.766 36 K HN 0.388 nan 8.250 nan 0.000 0.474 37 G N 0.934 109.713 108.800 -0.035 0.000 3.337 37 G HA2 -0.056 3.902 3.960 -0.002 0.000 0.246 37 G HA3 -0.056 3.902 3.960 -0.002 0.000 0.246 37 G C -0.119 174.789 174.900 0.013 0.000 1.131 37 G CA -0.333 44.766 45.100 -0.002 0.000 0.773 37 G HN 0.109 nan 8.290 nan 0.000 0.544 38 N N 0.626 119.339 118.700 0.022 0.000 2.417 38 N HA 0.391 5.129 4.740 -0.002 0.000 0.274 38 N C 1.279 176.852 175.510 0.106 0.000 0.987 38 N CA 0.036 53.119 53.050 0.056 0.000 0.912 38 N CB 1.942 40.455 38.487 0.043 0.000 1.177 38 N HN -0.086 nan 8.380 nan 0.000 0.490 39 A N 4.033 126.910 122.820 0.095 0.000 1.908 39 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 39 A C 2.051 179.708 177.584 0.121 0.000 1.181 39 A CA 2.133 54.225 52.037 0.092 0.000 0.627 39 A CB -0.764 18.280 19.000 0.072 0.000 0.818 39 A HN 0.784 nan 8.150 nan 0.000 0.445 40 A N -1.597 121.329 122.820 0.177 0.000 1.898 40 A HA -0.082 4.237 4.320 -0.002 0.000 0.216 40 A C 2.148 179.925 177.584 0.322 0.000 1.181 40 A CA 1.647 53.835 52.037 0.252 0.000 0.620 40 A CB -0.848 18.338 19.000 0.310 0.000 0.819 40 A HN 0.753 nan 8.150 nan 0.000 0.442 41 Y N 0.962 121.329 120.300 0.111 0.000 2.128 41 Y HA -0.243 4.305 4.550 -0.002 0.000 0.284 41 Y C 2.246 178.067 175.900 -0.131 0.000 1.154 41 Y CA 2.345 60.242 58.100 -0.339 0.000 1.149 41 Y CB -0.292 37.719 38.460 -0.748 0.000 0.976 41 Y HN 0.264 nan 8.280 nan 0.000 0.505 42 K N -0.746 119.639 120.400 -0.024 0.000 2.089 42 K HA -0.208 4.110 4.320 -0.002 0.000 0.210 42 K C 1.999 178.540 176.600 -0.098 0.000 1.048 42 K CA 2.195 58.448 56.287 -0.056 0.000 0.926 42 K CB -0.516 32.016 32.500 0.054 0.000 0.714 42 K HN 0.339 nan 8.250 nan 0.000 0.448 43 T N 1.207 115.746 114.554 -0.025 0.000 2.777 43 T HA -0.121 4.227 4.350 -0.002 0.000 0.266 43 T C 1.859 176.557 174.700 -0.003 0.000 1.040 43 T CA 1.026 63.130 62.100 0.006 0.000 1.141 43 T CB -0.068 68.831 68.868 0.052 0.000 0.868 43 T HN 0.166 nan 8.240 nan 0.000 0.444 44 Q N 0.823 120.619 119.800 -0.006 0.000 2.079 44 Q HA 0.087 4.425 4.340 -0.002 0.000 0.200 44 Q C 2.696 178.672 176.000 -0.039 0.000 0.974 44 Q CA 1.510 57.342 55.803 0.048 0.000 0.840 44 Q CB -0.860 28.011 28.738 0.222 0.000 0.898 44 Q HN 0.567 nan 8.270 nan 0.000 0.430 45 A N 0.690 123.323 122.820 -0.311 0.000 1.877 45 A HA -0.098 4.221 4.320 -0.002 0.000 0.216 45 A C 2.358 179.930 177.584 -0.021 0.000 1.186 45 A CA 1.876 53.801 52.037 -0.186 0.000 0.620 45 A CB -1.159 17.548 19.000 -0.488 0.000 0.822 45 A HN 0.447 nan 8.150 nan 0.000 0.443 46 G N -0.372 108.404 108.800 -0.041 0.000 2.440 46 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.218 46 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.218 46 G C 1.680 176.603 174.900 0.039 0.000 1.154 46 G CA 1.150 46.257 45.100 0.011 0.000 0.767 46 G HN 0.580 nan 8.290 nan 0.000 0.552 47 K N -0.137 120.294 120.400 0.053 0.000 2.097 47 K HA -0.057 4.262 4.320 -0.002 0.000 0.206 47 K C 2.760 179.428 176.600 0.114 0.000 1.049 47 K CA 1.524 57.861 56.287 0.083 0.000 0.933 47 K CB -0.259 32.297 32.500 0.094 0.000 0.717 47 K HN 0.246 nan 8.250 nan 0.000 0.442 48 T N 0.952 115.584 114.554 0.131 0.000 2.821 48 T HA -0.093 4.256 4.350 -0.002 0.000 0.267 48 T C 2.025 176.751 174.700 0.043 0.000 1.046 48 T CA 0.987 63.161 62.100 0.123 0.000 1.139 48 T CB -0.139 68.830 68.868 0.168 0.000 0.871 48 T HN -0.056 nan 8.240 nan 0.000 0.454 49 V N 2.136 122.069 119.914 0.031 0.000 2.307 49 V HA -0.165 3.954 4.120 -0.002 0.000 0.245 49 V C 2.380 178.447 176.094 -0.044 0.000 1.045 49 V CA 1.684 63.977 62.300 -0.011 0.000 1.024 49 V CB -0.592 31.262 31.823 0.051 0.000 0.651 49 V HN 0.408 nan 8.190 nan 0.000 0.449 50 D N -0.801 119.603 120.400 0.007 0.000 2.133 50 D HA -0.255 4.383 4.640 -0.002 0.000 0.192 50 D C 1.932 178.214 176.300 -0.030 0.000 1.001 50 D CA 1.917 55.916 54.000 -0.001 0.000 0.844 50 D CB -0.365 40.456 40.800 0.035 0.000 0.944 50 D HN 0.583 nan 8.370 nan 0.000 0.447 51 Y N 1.091 121.337 120.300 -0.089 0.000 2.200 51 Y HA -0.111 4.437 4.550 -0.002 0.000 0.290 51 Y C 2.290 178.076 175.900 -0.191 0.000 1.137 51 Y CA 1.031 59.068 58.100 -0.106 0.000 1.163 51 Y CB -0.295 38.126 38.460 -0.066 0.000 0.988 51 Y HN -0.086 nan 8.280 nan 0.000 0.518 52 I N 0.299 120.726 120.570 -0.238 0.000 2.163 52 I HA -0.390 3.778 4.170 -0.002 0.000 0.243 52 I C 1.830 177.621 176.117 -0.543 0.000 1.085 52 I CA 2.087 63.088 61.300 -0.499 0.000 1.347 52 I CB -0.546 37.029 38.000 -0.708 0.000 1.044 52 I HN 0.310 nan 8.210 nan 0.000 0.408 53 N N 0.549 119.005 118.700 -0.405 0.000 2.223 53 N HA -0.125 4.613 4.740 -0.002 0.000 0.185 53 N C 1.897 177.267 175.510 -0.233 0.000 1.016 53 N CA 1.099 53.987 53.050 -0.270 0.000 0.863 53 N CB -0.146 38.262 38.487 -0.132 0.000 0.983 53 N HN 0.345 nan 8.380 nan 0.000 0.429 54 A N 0.938 123.586 122.820 -0.286 0.000 1.929 54 A HA 0.100 4.418 4.320 -0.002 0.000 0.216 54 A C 2.292 179.654 177.584 -0.370 0.000 1.176 54 A CA 1.415 53.276 52.037 -0.294 0.000 0.628 54 A CB -0.726 18.095 19.000 -0.299 0.000 0.816 54 A HN 0.318 nan 8.150 nan 0.000 0.444 55 A N 0.194 122.685 122.820 -0.548 0.000 1.877 55 A HA -0.089 4.230 4.320 -0.002 0.000 0.216 55 A C 2.094 179.539 177.584 -0.232 0.000 1.186 55 A CA 1.571 53.337 52.037 -0.451 0.000 0.620 55 A CB -0.618 18.067 19.000 -0.526 0.000 0.822 55 A HN 0.492 nan 8.150 nan 0.000 0.443 56 I N -0.333 120.107 120.570 -0.217 0.000 2.315 56 I HA -0.162 4.007 4.170 -0.002 0.000 0.248 56 I C 2.627 178.706 176.117 -0.063 0.000 1.117 56 I CA 1.042 62.289 61.300 -0.089 0.000 1.404 56 I CB -0.574 37.384 38.000 -0.071 0.000 1.071 56 I HN 0.390 nan 8.210 nan 0.000 0.419 57 G N 0.014 108.755 108.800 -0.098 0.000 2.443 57 G HA2 0.012 3.971 3.960 -0.002 0.000 0.219 57 G HA3 0.012 3.971 3.960 -0.002 0.000 0.219 57 G C 1.433 176.295 174.900 -0.062 0.000 1.131 57 G CA 0.816 45.875 45.100 -0.068 0.000 0.775 57 G HN 0.601 nan 8.290 nan 0.000 0.547 58 G N -0.823 107.926 108.800 -0.084 0.000 2.159 58 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.227 58 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.227 58 G C 1.209 176.066 174.900 -0.071 0.000 0.986 58 G CA 1.112 46.173 45.100 -0.065 0.000 0.651 58 G HN 1.438 nan 8.290 nan 0.000 0.523 59 S N -0.645 114.996 115.700 -0.098 0.000 2.524 59 S HA 0.674 5.143 4.470 -0.002 0.000 0.215 59 S C 1.383 175.920 174.600 -0.104 0.000 0.986 59 S CA 1.338 59.488 58.200 -0.083 0.000 0.911 59 S CB 0.323 63.480 63.200 -0.071 0.000 0.805 59 S HN 1.899 nan 8.310 nan 0.000 0.501 60 A N 2.016 124.725 122.820 -0.185 0.000 2.520 60 A HA 0.322 4.641 4.320 -0.002 0.000 0.245 60 A C -0.002 177.550 177.584 -0.053 0.000 1.072 60 A CA -0.016 51.879 52.037 -0.237 0.000 0.761 60 A CB -0.061 18.560 19.000 -0.631 0.000 1.004 60 A HN 0.425 nan 8.150 nan 0.000 0.499 61 D N 2.686 123.123 120.400 0.061 0.000 2.456 61 D HA 0.483 5.121 4.640 -0.002 0.000 0.219 61 D C 1.007 177.352 176.300 0.074 0.000 1.126 61 D CA 0.383 54.406 54.000 0.039 0.000 0.890 61 D CB 0.922 41.727 40.800 0.010 0.000 1.025 61 D HN 0.454 nan 8.370 nan 0.000 0.511 62 A N 3.807 126.646 122.820 0.031 0.000 1.898 62 A HA -0.007 4.312 4.320 -0.002 0.000 0.216 62 A C 2.132 179.581 177.584 -0.226 0.000 1.181 62 A CA 1.591 53.638 52.037 0.016 0.000 0.620 62 A CB -0.544 18.505 19.000 0.082 0.000 0.819 62 A HN 0.596 nan 8.150 nan 0.000 0.442 63 A N -0.369 122.115 122.820 -0.559 0.000 1.908 63 A HA 0.053 4.371 4.320 -0.002 0.000 0.218 63 A C 2.407 179.809 177.584 -0.303 0.000 1.181 63 A CA 2.104 53.682 52.037 -0.764 0.000 0.627 63 A CB -1.418 17.087 19.000 -0.824 0.000 0.818 63 A HN 0.735 nan 8.150 nan 0.000 0.445 64 G N -0.448 108.241 108.800 -0.186 0.000 2.421 64 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.216 64 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.216 64 G C 1.488 176.341 174.900 -0.078 0.000 1.171 64 G CA 1.137 46.177 45.100 -0.099 0.000 0.775 64 G HN 0.446 nan 8.290 nan 0.000 0.543 65 L N 1.352 122.525 121.223 -0.083 0.000 2.042 65 L HA 0.086 4.424 4.340 -0.002 0.000 0.210 65 L C 3.131 179.991 176.870 -0.018 0.000 1.076 65 L CA 2.101 56.893 54.840 -0.080 0.000 0.749 65 L CB -0.669 41.206 42.059 -0.305 0.000 0.893 65 L HN 0.255 nan 8.230 nan 0.000 0.432 66 A N -1.724 121.001 122.820 -0.159 0.000 1.865 66 A HA -0.267 4.052 4.320 -0.002 0.000 0.217 66 A C 2.527 180.072 177.584 -0.066 0.000 1.191 66 A CA 2.094 54.022 52.037 -0.182 0.000 0.623 66 A CB -1.319 17.571 19.000 -0.183 0.000 0.826 66 A HN 0.498 nan 8.150 nan 0.000 0.444 67 S N -0.807 114.851 115.700 -0.069 0.000 2.387 67 S HA -0.219 4.249 4.470 -0.002 0.000 0.230 67 S C 2.164 176.743 174.600 -0.036 0.000 1.035 67 S CA 1.776 59.948 58.200 -0.046 0.000 1.014 67 S CB -0.335 62.832 63.200 -0.056 0.000 0.836 67 S HN 0.600 nan 8.310 nan 0.000 0.466 68 R N -1.075 119.402 120.500 -0.038 0.000 2.090 68 R HA 0.018 4.357 4.340 -0.002 0.000 0.228 68 R C 2.230 178.450 176.300 -0.133 0.000 1.110 68 R CA 1.501 57.551 56.100 -0.084 0.000 0.973 68 R CB -0.336 29.901 30.300 -0.105 0.000 0.869 68 R HN 0.548 nan 8.270 nan 0.000 0.440 69 H N 0.355 119.395 119.070 -0.050 0.000 2.357 69 H HA 0.003 4.558 4.556 -0.002 0.000 0.301 69 H C 1.789 177.106 175.328 -0.018 0.000 1.082 69 H CA 1.312 57.361 56.048 0.001 0.000 1.342 69 H CB 0.125 29.965 29.762 0.129 0.000 1.389 69 H HN 0.011 nan 8.280 nan 0.000 0.511 70 K N -0.179 120.263 120.400 0.071 0.000 2.127 70 K HA -0.141 4.178 4.320 -0.002 0.000 0.208 70 K C 2.174 178.766 176.600 -0.013 0.000 1.047 70 K CA 1.258 57.557 56.287 0.019 0.000 0.927 70 K CB -0.356 32.144 32.500 -0.001 0.000 0.716 70 K HN 0.405 nan 8.250 nan 0.000 0.450 71 G N 0.396 109.174 108.800 -0.037 0.000 2.776 71 G HA2 -0.154 3.804 3.960 -0.002 0.000 0.209 71 G HA3 -0.154 3.804 3.960 -0.002 0.000 0.209 71 G C 1.120 175.972 174.900 -0.081 0.000 1.145 71 G CA 0.043 45.108 45.100 -0.059 0.000 0.791 71 G HN 0.123 nan 8.290 nan 0.000 0.530 72 R N 0.096 120.543 120.500 -0.089 0.000 2.543 72 R HA 0.135 4.474 4.340 -0.002 0.000 0.323 72 R C 0.228 176.481 176.300 -0.078 0.000 1.002 72 R CA -0.479 55.552 56.100 -0.115 0.000 1.106 72 R CB -0.152 30.034 30.300 -0.192 0.000 1.280 72 R HN 0.141 nan 8.270 nan 0.000 0.549 73 N N 0.501 119.178 118.700 -0.040 0.000 2.735 73 N HA -0.134 4.604 4.740 -0.002 0.000 0.248 73 N C -0.926 174.577 175.510 -0.012 0.000 1.083 73 N CA 0.706 53.744 53.050 -0.020 0.000 0.703 73 N CB -1.271 37.201 38.487 -0.025 0.000 1.005 73 N HN -0.010 nan 8.380 nan 0.000 0.550 74 V N -0.443 119.484 119.914 0.021 0.000 2.384 74 V HA 0.844 4.962 4.120 -0.002 0.000 0.287 74 V C 1.143 177.323 176.094 0.143 0.000 1.020 74 V CA -0.023 62.314 62.300 0.061 0.000 0.850 74 V CB 1.806 33.711 31.823 0.138 0.000 0.987 74 V HN 0.365 nan 8.190 nan 0.000 0.436 75 G N 2.431 111.306 108.800 0.124 0.000 3.262 75 G HA2 0.424 4.383 3.960 -0.002 0.000 0.229 75 G HA3 0.424 4.383 3.960 -0.002 0.000 0.229 75 G C 0.841 175.843 174.900 0.171 0.000 1.280 75 G CA 0.314 45.485 45.100 0.118 0.000 0.951 75 G HN 0.469 nan 8.290 nan 0.000 0.589 76 S N 0.048 115.820 115.700 0.119 0.000 2.359 76 S HA -0.155 4.313 4.470 -0.002 0.000 0.224 76 S C 2.711 177.463 174.600 0.252 0.000 1.035 76 S CA 1.932 60.226 58.200 0.156 0.000 1.018 76 S CB -0.540 62.758 63.200 0.164 0.000 0.876 76 S HN 0.831 nan 8.310 nan 0.000 0.448 77 A N 1.238 124.181 122.820 0.205 0.000 1.933 77 A HA -0.139 4.179 4.320 -0.002 0.000 0.218 77 A C 2.010 179.696 177.584 0.169 0.000 1.175 77 A CA 1.704 53.862 52.037 0.201 0.000 0.628 77 A CB -0.569 18.513 19.000 0.137 0.000 0.814 77 A HN 0.451 nan 8.150 nan 0.000 0.444 78 E N -0.859 119.400 120.200 0.098 0.000 2.072 78 E HA -0.100 4.249 4.350 -0.002 0.000 0.191 78 E C 1.503 178.059 176.600 -0.074 0.000 0.985 78 E CA 1.285 57.658 56.400 -0.045 0.000 0.801 78 E CB -0.367 29.162 29.700 -0.286 0.000 0.750 78 E HN 0.687 nan 8.360 nan 0.000 0.452 79 F N -0.053 119.866 119.950 -0.053 0.000 2.456 79 F HA -0.079 4.447 4.527 -0.003 0.000 0.298 79 F C 2.223 177.958 175.800 -0.109 0.000 1.104 79 F CA 0.897 58.835 58.000 -0.102 0.000 1.435 79 F CB 0.051 38.936 39.000 -0.191 0.000 1.078 79 F HN 0.164 nan 8.300 nan 0.000 0.546 80 H N -0.029 119.134 119.070 0.155 0.000 2.357 80 H HA -0.099 4.455 4.556 -0.002 0.000 0.301 80 H C 1.776 177.159 175.328 0.091 0.000 1.082 80 H CA 1.737 57.851 56.048 0.109 0.000 1.342 80 H CB -0.652 29.164 29.762 0.090 0.000 1.389 80 H HN 0.379 nan 8.280 nan 0.000 0.511 81 N N 0.473 119.280 118.700 0.178 0.000 2.069 81 N HA -0.136 4.603 4.740 -0.002 0.000 0.191 81 N C 2.138 177.720 175.510 0.120 0.000 1.031 81 N CA 0.988 54.113 53.050 0.124 0.000 0.852 81 N CB -0.055 38.386 38.487 -0.078 0.000 1.018 81 N HN 0.225 nan 8.380 nan 0.000 0.423 82 A N 1.425 124.290 122.820 0.075 0.000 1.972 82 A HA -0.201 4.118 4.320 -0.002 0.000 0.219 82 A C 2.069 179.789 177.584 0.226 0.000 1.169 82 A CA 1.382 53.514 52.037 0.159 0.000 0.635 82 A CB -0.449 18.569 19.000 0.029 0.000 0.810 82 A HN 0.239 nan 8.150 nan 0.000 0.446 83 K N -0.217 120.267 120.400 0.139 0.000 2.097 83 K HA -0.062 4.257 4.320 -0.002 0.000 0.206 83 K C 2.095 178.779 176.600 0.140 0.000 1.049 83 K CA 1.238 57.598 56.287 0.123 0.000 0.933 83 K CB -0.344 32.219 32.500 0.105 0.000 0.717 83 K HN 0.353 nan 8.250 nan 0.000 0.442 84 A N 0.508 123.416 122.820 0.147 0.000 1.902 84 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 84 A C 2.360 180.019 177.584 0.125 0.000 1.181 84 A CA 1.703 53.817 52.037 0.128 0.000 0.623 84 A CB -0.930 18.146 19.000 0.127 0.000 0.818 84 A HN 0.565 nan 8.150 nan 0.000 0.443 85 C N -1.311 118.075 119.300 0.143 0.000 2.475 85 C HA 0.223 4.682 4.460 -0.002 0.000 0.279 85 C C 3.287 178.432 174.990 0.259 0.000 1.322 85 C CA 0.489 59.574 59.018 0.112 0.000 1.734 85 C CB -1.162 26.526 27.740 -0.087 0.000 2.005 85 C HN 0.702 nan 8.230 nan 0.000 0.495 86 A N 0.767 123.816 122.820 0.382 0.000 1.929 86 A HA 0.155 4.473 4.320 -0.002 0.000 0.216 86 A C 2.365 180.048 177.584 0.164 0.000 1.176 86 A CA 1.805 54.007 52.037 0.276 0.000 0.628 86 A CB -0.883 18.123 19.000 0.010 0.000 0.816 86 A HN 0.523 nan 8.150 nan 0.000 0.444 87 A N -0.026 122.877 122.820 0.138 0.000 1.873 87 A HA -0.243 4.075 4.320 -0.002 0.000 0.218 87 A C 2.147 179.798 177.584 0.112 0.000 1.193 87 A CA 2.083 54.188 52.037 0.114 0.000 0.629 87 A CB -0.548 18.512 19.000 0.100 0.000 0.826 87 A HN 0.512 nan 8.150 nan 0.000 0.447 88 K N -0.833 119.633 120.400 0.110 0.000 2.032 88 K HA -0.133 4.186 4.320 -0.002 0.000 0.209 88 K C 2.300 178.972 176.600 0.119 0.000 1.048 88 K CA 1.295 57.639 56.287 0.095 0.000 0.927 88 K CB -0.302 32.241 32.500 0.072 0.000 0.712 88 K HN 0.466 nan 8.250 nan 0.000 0.441 89 A N 0.511 123.426 122.820 0.158 0.000 1.929 89 A HA -0.139 4.179 4.320 -0.002 0.000 0.216 89 A C 2.402 180.122 177.584 0.226 0.000 1.176 89 A CA 1.289 53.447 52.037 0.201 0.000 0.628 89 A CB -0.758 18.376 19.000 0.224 0.000 0.816 89 A HN 0.427 nan 8.150 nan 0.000 0.444 90 C N -0.988 118.421 119.300 0.183 0.000 2.442 90 C HA -0.089 4.370 4.460 -0.002 0.000 0.279 90 C C 3.351 178.425 174.990 0.139 0.000 1.237 90 C CA 1.456 60.576 59.018 0.170 0.000 1.722 90 C CB -1.091 26.754 27.740 0.176 0.000 2.056 90 C HN 0.722 nan 8.230 nan 0.000 0.469 91 S N 1.338 117.105 115.700 0.112 0.000 2.387 91 S HA -0.205 4.264 4.470 -0.002 0.000 0.230 91 S C 1.908 176.540 174.600 0.054 0.000 1.035 91 S CA 1.946 60.191 58.200 0.074 0.000 1.014 91 S CB -0.385 62.852 63.200 0.062 0.000 0.836 91 S HN 0.618 nan 8.310 nan 0.000 0.466 92 A N 0.086 122.947 122.820 0.069 0.000 2.067 92 A HA -0.038 4.281 4.320 -0.002 0.000 0.219 92 A C 1.879 179.388 177.584 -0.125 0.000 1.158 92 A CA 1.272 53.305 52.037 -0.007 0.000 0.661 92 A CB -0.680 18.329 19.000 0.015 0.000 0.801 92 A HN 0.816 nan 8.150 nan 0.000 0.452 93 H N -1.633 117.430 119.070 -0.011 0.000 2.652 93 H HA 0.236 4.791 4.556 -0.002 0.000 0.274 93 H C 1.486 176.774 175.328 -0.067 0.000 1.021 93 H CA 0.416 56.437 56.048 -0.045 0.000 1.187 93 H CB 0.301 30.023 29.762 -0.066 0.000 1.505 93 H HN 0.589 nan 8.280 nan 0.000 0.530 94 G N 1.630 110.447 108.800 0.030 0.000 2.249 94 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.273 94 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.273 94 G C 0.336 175.227 174.900 -0.016 0.000 1.036 94 G CA 0.452 45.553 45.100 0.002 0.000 0.824 94 G HN 0.615 nan 8.290 nan 0.000 0.504 95 A N -0.088 122.726 122.820 -0.011 0.000 2.295 95 A HA 0.890 5.209 4.320 -0.002 0.000 0.318 95 A C -1.444 176.164 177.584 0.040 0.000 1.134 95 A CA -1.330 50.655 52.037 -0.087 0.000 0.827 95 A CB 0.857 19.715 19.000 -0.236 0.000 1.136 95 A HN 0.204 nan 8.150 nan 0.000 0.493 96 P HA 0.217 nan 4.420 nan 0.000 0.269 96 P C -0.716 176.729 177.300 0.240 0.000 1.215 96 P CA -0.086 63.115 63.100 0.168 0.000 0.780 96 P CB 0.275 32.101 31.700 0.211 0.000 0.898 97 D N 0.651 121.167 120.400 0.193 0.000 2.344 97 D HA 0.091 4.729 4.640 -0.002 0.000 0.244 97 D C 0.127 176.552 176.300 0.209 0.000 1.134 97 D CA -0.340 53.771 54.000 0.186 0.000 0.930 97 D CB 0.287 41.171 40.800 0.140 0.000 1.175 97 D HN 0.206 nan 8.370 nan 0.000 0.437 98 L N 1.758 123.034 121.223 0.090 0.000 2.818 98 L HA 0.321 4.660 4.340 -0.002 0.000 0.243 98 L C 2.161 178.952 176.870 -0.131 0.000 1.185 98 L CA -0.192 54.591 54.840 -0.095 0.000 0.988 98 L CB 0.178 42.129 42.059 -0.180 0.000 1.292 98 L HN 0.788 nan 8.230 nan 0.000 0.519 99 G N 0.646 109.465 108.800 0.033 0.000 2.469 99 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.219 99 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.219 99 G C 1.325 176.237 174.900 0.020 0.000 1.150 99 G CA 1.516 46.644 45.100 0.047 0.000 0.763 99 G HN 0.687 nan 8.290 nan 0.000 0.561 100 H N -0.314 118.763 119.070 0.012 0.000 2.353 100 H HA 0.348 4.903 4.556 -0.002 0.000 0.300 100 H C 2.613 177.939 175.328 -0.003 0.000 1.090 100 H CA 1.365 57.415 56.048 0.005 0.000 1.327 100 H CB -0.502 29.262 29.762 0.003 0.000 1.383 100 H HN 0.309 nan 8.280 nan 0.000 0.508 101 A N 1.418 123.809 122.820 -0.715 0.000 1.930 101 A HA -0.029 4.289 4.320 -0.002 0.000 0.217 101 A C 2.447 179.942 177.584 -0.148 0.000 1.175 101 A CA 1.473 53.279 52.037 -0.386 0.000 0.627 101 A CB -0.756 17.967 19.000 -0.462 0.000 0.815 101 A HN 0.493 nan 8.150 nan 0.000 0.443 102 I N -0.271 120.217 120.570 -0.137 0.000 2.394 102 I HA -0.201 3.968 4.170 -0.002 0.000 0.251 102 I C 1.713 177.794 176.117 -0.059 0.000 1.136 102 I CA 1.180 62.451 61.300 -0.049 0.000 1.425 102 I CB -0.375 37.615 38.000 -0.016 0.000 1.079 102 I HN 0.206 nan 8.210 nan 0.000 0.425 103 D N 0.982 121.353 120.400 -0.049 0.000 2.144 103 D HA -0.173 4.466 4.640 -0.002 0.000 0.199 103 D C 1.761 178.035 176.300 -0.044 0.000 0.984 103 D CA 1.174 55.151 54.000 -0.037 0.000 0.834 103 D CB -0.246 40.560 40.800 0.009 0.000 0.955 103 D HN 0.293 nan 8.370 nan 0.000 0.465 104 D N 0.098 120.484 120.400 -0.023 0.000 2.117 104 D HA -0.090 4.548 4.640 -0.002 0.000 0.197 104 D C 2.303 178.629 176.300 0.043 0.000 0.987 104 D CA 0.444 54.453 54.000 0.015 0.000 0.829 104 D CB -0.146 40.681 40.800 0.045 0.000 0.961 104 D HN 0.303 nan 8.370 nan 0.000 0.460 105 I N 0.669 121.217 120.570 -0.036 0.000 2.179 105 I HA -0.225 3.943 4.170 -0.002 0.000 0.242 105 I C 2.519 178.512 176.117 -0.207 0.000 1.088 105 I CA 0.645 61.854 61.300 -0.153 0.000 1.357 105 I CB -0.207 37.562 38.000 -0.384 0.000 1.051 105 I HN -0.063 nan 8.210 nan 0.000 0.409 106 L N 0.587 121.681 121.223 -0.216 0.000 2.079 106 L HA -0.231 4.107 4.340 -0.002 0.000 0.210 106 L C 2.694 179.479 176.870 -0.141 0.000 1.081 106 L CA 1.709 56.428 54.840 -0.201 0.000 0.752 106 L CB -0.602 41.337 42.059 -0.200 0.000 0.896 106 L HN 0.416 nan 8.230 nan 0.000 0.433 107 S N -1.982 113.627 115.700 -0.152 0.000 2.537 107 S HA -0.190 4.278 4.470 -0.002 0.000 0.240 107 S C 1.313 175.682 174.600 -0.385 0.000 0.981 107 S CA 1.028 59.083 58.200 -0.243 0.000 0.948 107 S CB -0.487 62.542 63.200 -0.285 0.000 0.759 107 S HN 0.579 nan 8.310 nan 0.000 0.531 108 H N -0.610 118.398 119.070 -0.103 0.000 2.827 108 H HA 0.518 5.072 4.556 -0.002 0.000 0.269 108 H C 0.444 175.710 175.328 -0.103 0.000 1.031 108 H CA -0.325 55.666 56.048 -0.095 0.000 1.202 108 H CB 0.363 30.063 29.762 -0.104 0.000 1.511 108 H HN 0.269 nan 8.280 nan 0.000 0.517 109 L N 0.000 121.197 121.223 -0.044 0.000 2.949 109 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 109 L CA 0.000 54.805 54.840 -0.059 0.000 0.813 109 L CB 0.000 41.980 42.059 -0.131 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502