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 3i5i_1_B DATA FIRST_RESID 7 DATA SEQUENCE RVKLSQRQMQ ELKEAFTMID QDRDGFIGME DLKDMFSSLG RVPPDDELNA DATA SEQUENCE MLKECPGQLN FTAFLTLFGE KVSGTDPEDA LRNAFSMFDE DGQGFIPEDY DATA SEQUENCE LKDLLENMGD NFSKEEIKNV WKDAPLKNKQ FNYNKMVDIK GKAED 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.293 176.300 -0.012 0.000 0.893 7 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 7 R CB 0.000 30.291 30.300 -0.014 0.000 0.687 8 V N 1.473 121.379 119.914 -0.013 0.000 2.764 8 V HA -0.155 3.966 4.120 0.001 0.000 0.261 8 V C 1.278 177.367 176.094 -0.007 0.000 1.108 8 V CA 1.766 64.057 62.300 -0.014 0.000 1.129 8 V CB -0.630 31.186 31.823 -0.012 0.000 0.701 8 V HN 0.191 nan 8.190 nan 0.000 0.495 9 K N 0.675 121.072 120.400 -0.004 0.000 2.703 9 K HA 0.068 4.388 4.320 0.001 0.000 0.197 9 K C 0.410 177.013 176.600 0.006 0.000 1.016 9 K CA 0.342 56.630 56.287 0.001 0.000 0.981 9 K CB -1.449 31.051 32.500 0.000 0.000 0.805 9 K HN 0.683 nan 8.250 nan 0.000 0.490 10 L N 0.669 121.895 121.223 0.004 0.000 2.389 10 L HA 0.153 4.493 4.340 0.001 0.000 0.265 10 L C 0.307 177.185 176.870 0.014 0.000 1.167 10 L CA -0.093 54.754 54.840 0.012 0.000 1.045 10 L CB -0.259 41.799 42.059 -0.002 0.000 1.351 10 L HN 0.142 nan 8.230 nan 0.000 0.419 11 S N 1.784 117.497 115.700 0.022 0.000 2.546 11 S HA 0.151 4.622 4.470 0.001 0.000 0.265 11 S C 0.946 175.567 174.600 0.036 0.000 1.190 11 S CA 0.112 58.326 58.200 0.023 0.000 1.014 11 S CB 0.363 63.576 63.200 0.022 0.000 1.087 11 S HN 0.697 nan 8.310 nan 0.000 0.525 12 Q N -0.027 119.793 119.800 0.033 0.000 2.020 12 Q HA -0.081 4.259 4.340 0.001 0.000 0.198 12 Q C 2.211 178.238 176.000 0.046 0.000 0.974 12 Q CA 1.018 56.845 55.803 0.040 0.000 0.829 12 Q CB -0.161 28.595 28.738 0.029 0.000 0.894 12 Q HN 0.576 nan 8.270 nan 0.000 0.433 13 R N 0.441 120.964 120.500 0.039 0.000 2.105 13 R HA -0.142 4.198 4.340 0.001 0.000 0.239 13 R C 2.112 178.445 176.300 0.055 0.000 1.135 13 R CA 1.651 57.775 56.100 0.041 0.000 0.967 13 R CB -0.344 29.976 30.300 0.034 0.000 0.861 13 R HN 0.444 nan 8.270 nan 0.000 0.442 14 Q N -1.017 118.818 119.800 0.058 0.000 2.187 14 Q HA 0.087 4.428 4.340 0.001 0.000 0.199 14 Q C 1.629 177.690 176.000 0.102 0.000 0.957 14 Q CA 0.886 56.734 55.803 0.074 0.000 0.857 14 Q CB 0.154 28.927 28.738 0.058 0.000 0.929 14 Q HN 0.306 nan 8.270 nan 0.000 0.453 15 M N -0.443 119.215 119.600 0.098 0.000 2.541 15 M HA -0.022 4.459 4.480 0.001 0.000 0.252 15 M C 1.541 177.941 176.300 0.166 0.000 1.125 15 M CA 0.808 56.198 55.300 0.149 0.000 1.091 15 M CB 0.264 32.943 32.600 0.131 0.000 1.420 15 M HN 0.107 nan 8.290 nan 0.000 0.486 16 Q N 0.715 120.571 119.800 0.094 0.000 2.394 16 Q HA 0.052 4.393 4.340 0.001 0.000 0.218 16 Q C 1.719 177.750 176.000 0.052 0.000 0.907 16 Q CA 0.836 56.664 55.803 0.041 0.000 0.919 16 Q CB 0.290 29.039 28.738 0.019 0.000 1.051 16 Q HN 0.305 nan 8.270 nan 0.000 0.538 17 E N 0.028 120.276 120.200 0.081 0.000 2.204 17 E HA -0.128 4.223 4.350 0.001 0.000 0.195 17 E C 1.353 178.042 176.600 0.148 0.000 0.990 17 E CA 0.858 57.314 56.400 0.094 0.000 0.821 17 E CB 0.103 29.860 29.700 0.094 0.000 0.750 17 E HN 0.422 nan 8.360 nan 0.000 0.477 18 L N 0.174 121.513 121.223 0.194 0.000 2.418 18 L HA -0.064 4.276 4.340 0.001 0.000 0.218 18 L C 2.332 179.377 176.870 0.292 0.000 1.125 18 L CA 0.343 55.375 54.840 0.319 0.000 0.835 18 L CB -0.085 42.161 42.059 0.311 0.000 0.953 18 L HN -0.048 nan 8.230 nan 0.000 0.454 19 K N 0.767 121.200 120.400 0.054 0.000 2.007 19 K HA -0.124 4.197 4.320 0.001 0.000 0.206 19 K C 1.926 178.501 176.600 -0.042 0.000 1.047 19 K CA 1.382 57.535 56.287 -0.224 0.000 0.937 19 K CB -0.016 32.294 32.500 -0.317 0.000 0.718 19 K HN 0.094 nan 8.250 nan 0.000 0.438 20 E N 0.027 120.229 120.200 0.004 0.000 2.110 20 E HA -0.177 4.173 4.350 0.001 0.000 0.193 20 E C 1.873 178.497 176.600 0.040 0.000 0.988 20 E CA 1.063 57.471 56.400 0.013 0.000 0.804 20 E CB -0.159 29.548 29.700 0.012 0.000 0.745 20 E HN 0.416 nan 8.360 nan 0.000 0.458 21 A N 1.487 124.370 122.820 0.105 0.000 1.851 21 A HA -0.223 4.097 4.320 0.001 0.000 0.216 21 A C 2.018 179.632 177.584 0.050 0.000 1.195 21 A CA 1.772 53.890 52.037 0.136 0.000 0.622 21 A CB -1.012 18.169 19.000 0.302 0.000 0.831 21 A HN 0.414 nan 8.150 nan 0.000 0.444 22 F N 1.419 121.236 119.950 -0.223 0.000 2.293 22 F HA -0.074 4.454 4.527 0.000 0.000 0.300 22 F C 1.975 177.575 175.800 -0.334 0.000 1.086 22 F CA 2.104 59.779 58.000 -0.542 0.000 1.375 22 F CB -1.010 37.456 39.000 -0.890 0.000 1.045 22 F HN 0.142 nan 8.300 nan 0.000 0.516 23 T N 0.909 115.406 114.554 -0.096 0.000 2.995 23 T HA -0.075 4.275 4.350 0.001 0.000 0.269 23 T C 1.950 176.499 174.700 -0.251 0.000 1.091 23 T CA 1.415 63.372 62.100 -0.239 0.000 1.128 23 T CB -0.143 68.708 68.868 -0.028 0.000 0.891 23 T HN 0.339 nan 8.240 nan 0.000 0.492 24 M N 0.240 119.727 119.600 -0.188 0.000 2.191 24 M HA 0.198 4.678 4.480 0.001 0.000 0.262 24 M C 1.982 178.168 176.300 -0.190 0.000 1.083 24 M CA 1.187 56.398 55.300 -0.149 0.000 1.154 24 M CB -0.227 32.318 32.600 -0.092 0.000 1.344 24 M HN 0.120 nan 8.290 nan 0.000 0.431 25 I N 0.484 120.921 120.570 -0.221 0.000 2.730 25 I HA -0.276 3.895 4.170 0.001 0.000 0.266 25 I C 0.728 176.695 176.117 -0.251 0.000 1.228 25 I CA 0.553 61.719 61.300 -0.224 0.000 1.445 25 I CB -0.767 37.084 38.000 -0.248 0.000 1.102 25 I HN 0.278 nan 8.210 nan 0.000 0.464 26 D N 0.378 120.589 120.400 -0.315 0.000 2.393 26 D HA 0.109 4.750 4.640 0.001 0.000 0.246 26 D C 0.304 176.497 176.300 -0.178 0.000 1.275 26 D CA 0.481 54.296 54.000 -0.309 0.000 0.979 26 D CB 0.723 41.301 40.800 -0.369 0.000 1.101 26 D HN -0.065 nan 8.370 nan 0.000 0.505 27 Q N 1.083 120.796 119.800 -0.146 0.000 2.020 27 Q HA 0.013 4.353 4.340 0.001 0.000 0.253 27 Q C -2.257 173.693 176.000 -0.084 0.000 0.617 27 Q CA -0.041 55.708 55.803 -0.089 0.000 0.492 27 Q CB -0.865 27.830 28.738 -0.072 0.000 0.496 27 Q HN 0.305 nan 8.270 nan 0.000 0.344 28 D N 0.629 120.976 120.400 -0.089 0.000 2.350 28 D HA 0.435 5.075 4.640 0.001 0.000 0.238 28 D C -0.002 176.300 176.300 0.004 0.000 0.989 28 D CA -0.626 53.338 54.000 -0.060 0.000 0.921 28 D CB 0.969 41.695 40.800 -0.123 0.000 1.297 28 D HN 0.336 nan 8.370 nan 0.000 0.490 29 R N 1.126 121.653 120.500 0.045 0.000 3.097 29 R HA 0.049 4.390 4.340 0.001 0.000 0.212 29 R C -0.800 175.656 176.300 0.261 0.000 1.651 29 R CA -0.284 55.885 56.100 0.115 0.000 1.134 29 R CB -0.962 29.405 30.300 0.112 0.000 1.241 29 R HN 0.179 nan 8.270 nan 0.000 0.640 30 D N 2.212 122.711 120.400 0.165 0.000 2.882 30 D HA -0.181 4.460 4.640 0.001 0.000 0.213 30 D C 0.916 177.345 176.300 0.215 0.000 1.239 30 D CA 2.216 56.320 54.000 0.173 0.000 0.611 30 D CB -1.046 39.858 40.800 0.173 0.000 0.984 30 D HN 0.938 nan 8.370 nan 0.000 0.396 31 G N -0.028 108.832 108.800 0.101 0.000 2.545 31 G HA2 -0.176 3.784 3.960 0.001 0.000 0.279 31 G HA3 -0.176 3.784 3.960 0.001 0.000 0.279 31 G C -0.361 174.321 174.900 -0.362 0.000 1.131 31 G CA -0.637 44.458 45.100 -0.009 0.000 1.100 31 G HN 0.323 nan 8.290 nan 0.000 0.525 32 F N 0.799 120.732 119.950 -0.028 0.000 2.941 32 F HA 0.367 4.894 4.527 0.001 0.000 0.359 32 F C 0.584 176.316 175.800 -0.114 0.000 1.231 32 F CA -1.302 56.702 58.000 0.006 0.000 1.089 32 F CB 1.155 40.165 39.000 0.017 0.000 1.407 32 F HN 0.115 nan 8.300 nan 0.000 0.538 33 I N 3.179 123.711 120.570 -0.064 0.000 3.076 33 I HA -0.038 4.133 4.170 0.001 0.000 0.287 33 I C 1.018 177.148 176.117 0.020 0.000 1.204 33 I CA 0.841 62.063 61.300 -0.131 0.000 1.370 33 I CB -0.752 37.194 38.000 -0.089 0.000 1.444 33 I HN 0.643 nan 8.210 nan 0.000 0.549 34 G N 6.410 115.206 108.800 -0.006 0.000 2.462 34 G HA2 0.421 4.381 3.960 0.001 0.000 0.319 34 G HA3 0.421 4.381 3.960 0.001 0.000 0.319 34 G C 0.995 175.919 174.900 0.040 0.000 1.171 34 G CA -0.643 44.482 45.100 0.041 0.000 0.920 34 G HN 0.517 nan 8.290 nan 0.000 0.499 35 M N -0.108 119.524 119.600 0.053 0.000 2.106 35 M HA -0.120 4.360 4.480 0.001 0.000 0.259 35 M C 2.257 178.588 176.300 0.052 0.000 1.068 35 M CA 1.634 56.971 55.300 0.061 0.000 1.100 35 M CB -0.467 32.163 32.600 0.049 0.000 1.351 35 M HN 0.674 nan 8.290 nan 0.000 0.404 36 E N 0.304 120.522 120.200 0.030 0.000 2.028 36 E HA -0.168 4.183 4.350 0.001 0.000 0.190 36 E C 1.608 178.210 176.600 0.004 0.000 0.984 36 E CA 1.067 57.478 56.400 0.018 0.000 0.800 36 E CB -0.218 29.485 29.700 0.006 0.000 0.758 36 E HN 0.475 nan 8.360 nan 0.000 0.448 37 D N 1.038 121.427 120.400 -0.019 0.000 2.203 37 D HA -0.170 4.471 4.640 0.001 0.000 0.199 37 D C 2.044 178.312 176.300 -0.055 0.000 0.997 37 D CA 0.801 54.764 54.000 -0.061 0.000 0.863 37 D CB -0.146 40.591 40.800 -0.106 0.000 0.928 37 D HN 0.160 nan 8.370 nan 0.000 0.458 38 L N 0.405 121.623 121.223 -0.008 0.000 2.034 38 L HA -0.099 4.241 4.340 0.001 0.000 0.203 38 L C 2.377 179.309 176.870 0.104 0.000 1.074 38 L CA 1.027 55.884 54.840 0.028 0.000 0.748 38 L CB -0.285 41.843 42.059 0.115 0.000 0.905 38 L HN -0.032 nan 8.230 nan 0.000 0.439 39 K N -0.064 120.410 120.400 0.124 0.000 2.152 39 K HA -0.190 4.130 4.320 0.001 0.000 0.206 39 K C 1.530 178.188 176.600 0.097 0.000 1.048 39 K CA 1.402 57.772 56.287 0.139 0.000 0.933 39 K CB -0.157 32.395 32.500 0.086 0.000 0.721 39 K HN 0.281 nan 8.250 nan 0.000 0.447 40 D N 0.385 120.812 120.400 0.045 0.000 2.219 40 D HA -0.120 4.520 4.640 0.001 0.000 0.205 40 D C 1.703 178.007 176.300 0.007 0.000 0.970 40 D CA 0.922 54.932 54.000 0.017 0.000 0.851 40 D CB 0.066 40.860 40.800 -0.011 0.000 0.943 40 D HN 0.083 nan 8.370 nan 0.000 0.488 41 M N -0.751 118.840 119.600 -0.015 0.000 2.155 41 M HA 0.061 4.542 4.480 0.001 0.000 0.258 41 M C 1.230 177.520 176.300 -0.017 0.000 1.092 41 M CA 1.150 56.408 55.300 -0.071 0.000 1.153 41 M CB -0.674 31.815 32.600 -0.185 0.000 1.316 41 M HN -0.175 nan 8.290 nan 0.000 0.431 42 F N 0.408 120.366 119.950 0.013 0.000 2.481 42 F HA -0.149 4.378 4.527 0.001 0.000 0.297 42 F C 2.677 178.484 175.800 0.011 0.000 1.095 42 F CA 1.322 59.333 58.000 0.017 0.000 1.465 42 F CB -1.148 37.865 39.000 0.021 0.000 1.098 42 F HN 0.339 nan 8.300 nan 0.000 0.585 43 S N -1.240 114.559 115.700 0.165 0.000 2.341 43 S HA -0.093 4.377 4.470 0.001 0.000 0.216 43 S C 2.273 176.915 174.600 0.069 0.000 1.034 43 S CA 1.230 59.489 58.200 0.099 0.000 0.964 43 S CB -0.381 62.857 63.200 0.063 0.000 0.882 43 S HN 0.197 nan 8.310 nan 0.000 0.469 44 S N 1.531 117.256 115.700 0.043 0.000 2.547 44 S HA 0.197 4.668 4.470 0.001 0.000 0.235 44 S C 1.527 176.146 174.600 0.032 0.000 0.980 44 S CA 0.283 58.498 58.200 0.024 0.000 0.941 44 S CB -0.236 62.965 63.200 0.002 0.000 0.763 44 S HN 0.397 nan 8.310 nan 0.000 0.532 45 L N 0.247 121.505 121.223 0.058 0.000 2.202 45 L HA 0.152 4.493 4.340 0.001 0.000 0.205 45 L C 1.318 178.245 176.870 0.096 0.000 1.083 45 L CA 0.842 55.728 54.840 0.077 0.000 0.790 45 L CB -0.927 41.209 42.059 0.129 0.000 0.942 45 L HN 0.490 nan 8.230 nan 0.000 0.452 46 G N 0.907 109.772 108.800 0.108 0.000 2.734 46 G HA2 -0.210 3.751 3.960 0.001 0.000 0.277 46 G HA3 -0.210 3.751 3.960 0.001 0.000 0.277 46 G C 0.436 175.386 174.900 0.083 0.000 1.099 46 G CA 0.048 45.196 45.100 0.081 0.000 1.218 46 G HN 0.288 nan 8.290 nan 0.000 0.554 47 R N -1.291 119.261 120.500 0.087 0.000 3.578 47 R HA 0.470 4.811 4.340 0.001 0.000 0.131 47 R C -0.003 176.279 176.300 -0.030 0.000 0.722 47 R CA 0.764 56.887 56.100 0.039 0.000 1.328 47 R CB 1.238 31.581 30.300 0.071 0.000 1.650 47 R HN 0.973 nan 8.270 nan 0.000 0.485 48 V N 2.617 122.485 119.914 -0.077 0.000 2.841 48 V HA 0.005 4.125 4.120 0.001 0.000 0.238 48 V C -2.976 172.996 176.094 -0.204 0.000 1.914 48 V CA -0.984 61.252 62.300 -0.107 0.000 0.761 48 V CB 1.790 33.557 31.823 -0.094 0.000 1.223 48 V HN 0.206 nan 8.190 nan 0.000 0.570 49 P HA 0.680 nan 4.420 nan 0.000 0.284 49 P C -2.850 174.398 177.300 -0.087 0.000 1.459 49 P CA -1.448 61.567 63.100 -0.141 0.000 0.982 49 P CB 1.081 32.759 31.700 -0.036 0.000 1.184 50 P HA 0.282 nan 4.420 nan 0.000 0.301 50 P C 0.377 177.658 177.300 -0.030 0.000 1.348 50 P CA -0.337 62.729 63.100 -0.057 0.000 0.826 50 P CB 1.250 32.911 31.700 -0.064 0.000 0.945 51 D N 1.435 121.828 120.400 -0.012 0.000 2.212 51 D HA -0.219 4.422 4.640 0.001 0.000 0.197 51 D C 1.366 177.671 176.300 0.008 0.000 1.004 51 D CA 1.468 55.470 54.000 0.004 0.000 0.864 51 D CB -0.177 40.627 40.800 0.006 0.000 1.027 51 D HN 0.434 nan 8.370 nan 0.000 0.455 52 D N 0.570 120.973 120.400 0.004 0.000 2.370 52 D HA -0.214 4.427 4.640 0.001 0.000 0.190 52 D C 1.898 178.206 176.300 0.012 0.000 1.019 52 D CA 1.475 55.480 54.000 0.008 0.000 0.869 52 D CB -0.192 40.609 40.800 0.002 0.000 0.944 52 D HN 0.414 nan 8.370 nan 0.000 0.456 53 E N -0.147 120.054 120.200 0.003 0.000 2.002 53 E HA -0.208 4.143 4.350 0.001 0.000 0.205 53 E C 2.315 178.930 176.600 0.025 0.000 1.020 53 E CA 0.810 57.212 56.400 0.003 0.000 0.856 53 E CB -0.496 29.189 29.700 -0.025 0.000 0.788 53 E HN 0.181 nan 8.360 nan 0.000 0.477 54 L N 1.969 123.205 121.223 0.021 0.000 2.198 54 L HA -0.338 4.002 4.340 0.001 0.000 0.218 54 L C 1.941 178.860 176.870 0.081 0.000 1.084 54 L CA 1.951 56.831 54.840 0.067 0.000 0.779 54 L CB -0.507 41.591 42.059 0.065 0.000 0.890 54 L HN 0.246 nan 8.230 nan 0.000 0.439 55 N N -1.190 117.544 118.700 0.057 0.000 2.250 55 N HA -0.140 4.600 4.740 0.001 0.000 0.181 55 N C 1.852 177.398 175.510 0.060 0.000 1.017 55 N CA 0.865 53.949 53.050 0.056 0.000 0.866 55 N CB -0.042 38.469 38.487 0.039 0.000 0.985 55 N HN 0.498 nan 8.380 nan 0.000 0.429 56 A N 1.156 124.006 122.820 0.051 0.000 2.024 56 A HA -0.142 4.179 4.320 0.001 0.000 0.220 56 A C 2.144 179.770 177.584 0.070 0.000 1.164 56 A CA 1.095 53.162 52.037 0.050 0.000 0.643 56 A CB -0.463 18.559 19.000 0.037 0.000 0.806 56 A HN 0.385 nan 8.150 nan 0.000 0.451 57 M N -0.997 118.659 119.600 0.093 0.000 2.319 57 M HA -0.009 4.471 4.480 0.001 0.000 0.265 57 M C 2.017 178.393 176.300 0.127 0.000 1.068 57 M CA 0.864 56.239 55.300 0.126 0.000 1.118 57 M CB -0.178 32.523 32.600 0.168 0.000 1.395 57 M HN 0.409 nan 8.290 nan 0.000 0.435 58 L N 0.542 121.830 121.223 0.110 0.000 1.973 58 L HA -0.229 4.112 4.340 0.001 0.000 0.208 58 L C 2.218 179.142 176.870 0.090 0.000 1.073 58 L CA 1.775 56.679 54.840 0.106 0.000 0.746 58 L CB -0.806 41.307 42.059 0.089 0.000 0.891 58 L HN 0.330 nan 8.230 nan 0.000 0.433 59 K N 0.021 120.463 120.400 0.071 0.000 2.227 59 K HA -0.299 4.021 4.320 0.001 0.000 0.208 59 K C 1.601 178.237 176.600 0.060 0.000 1.045 59 K CA 2.110 58.432 56.287 0.057 0.000 0.931 59 K CB -0.544 31.983 32.500 0.045 0.000 0.721 59 K HN 0.465 nan 8.250 nan 0.000 0.469 60 E N 0.705 120.949 120.200 0.072 0.000 2.070 60 E HA -0.179 4.171 4.350 0.001 0.000 0.197 60 E C 1.287 177.930 176.600 0.072 0.000 1.004 60 E CA 1.320 57.764 56.400 0.073 0.000 0.805 60 E CB -0.291 29.465 29.700 0.093 0.000 0.744 60 E HN 0.584 nan 8.360 nan 0.000 0.451 61 C N 0.151 119.504 119.300 0.087 0.000 2.466 61 C HA 0.291 4.751 4.460 0.001 0.000 0.379 61 C C -1.316 173.714 174.990 0.068 0.000 1.251 61 C CA -1.988 57.077 59.018 0.078 0.000 2.263 61 C CB 1.171 28.972 27.740 0.101 0.000 2.511 61 C HN 0.079 nan 8.230 nan 0.000 0.573 62 P HA 0.114 nan 4.420 nan 0.000 0.216 62 P C 0.591 177.924 177.300 0.055 0.000 1.167 62 P CA 2.501 65.629 63.100 0.046 0.000 0.914 62 P CB -0.103 31.621 31.700 0.039 0.000 0.793 63 G N -2.616 106.227 108.800 0.071 0.000 2.476 63 G HA2 0.370 4.330 3.960 0.001 0.000 0.309 63 G HA3 0.370 4.330 3.960 0.001 0.000 0.309 63 G C -1.695 173.275 174.900 0.118 0.000 1.575 63 G CA -0.480 44.669 45.100 0.080 0.000 0.913 63 G HN 0.089 nan 8.290 nan 0.000 0.623 64 Q N -0.761 119.133 119.800 0.156 0.000 2.344 64 Q HA -0.175 4.165 4.340 0.001 0.000 0.320 64 Q C -0.798 175.409 176.000 0.346 0.000 1.238 64 Q CA -0.072 55.903 55.803 0.286 0.000 0.798 64 Q CB -0.414 28.485 28.738 0.269 0.000 0.929 64 Q HN 1.079 nan 8.270 nan 0.000 0.314 65 L N 5.158 126.581 121.223 0.333 0.000 2.356 65 L HA 0.209 4.550 4.340 0.001 0.000 0.282 65 L C 0.844 177.743 176.870 0.048 0.000 1.132 65 L CA 0.177 55.139 54.840 0.203 0.000 0.923 65 L CB 0.236 42.423 42.059 0.213 0.000 1.278 65 L HN 0.531 nan 8.230 nan 0.000 0.436 66 N N 3.998 122.613 118.700 -0.141 0.000 2.173 66 N HA -0.031 4.710 4.740 0.001 0.000 0.195 66 N C 0.796 176.229 175.510 -0.128 0.000 1.049 66 N CA 1.306 54.129 53.050 -0.378 0.000 0.977 66 N CB -0.426 37.836 38.487 -0.375 0.000 1.163 66 N HN 0.547 nan 8.380 nan 0.000 0.505 67 F N -1.447 118.229 119.950 -0.456 0.000 2.828 67 F HA 0.330 4.857 4.527 0.001 0.000 0.368 67 F C 1.519 177.161 175.800 -0.264 0.000 0.877 67 F CA 0.067 57.705 58.000 -0.602 0.000 1.071 67 F CB -0.312 37.938 39.000 -1.250 0.000 1.006 67 F HN 0.001 nan 8.300 nan 0.000 0.598 68 T N 1.075 115.374 114.554 -0.426 0.000 2.759 68 T HA -0.074 4.276 4.350 0.001 0.000 0.269 68 T C 2.046 176.541 174.700 -0.343 0.000 1.042 68 T CA 1.733 63.583 62.100 -0.417 0.000 1.140 68 T CB -0.504 68.253 68.868 -0.186 0.000 0.864 68 T HN 0.364 nan 8.240 nan 0.000 0.455 69 A N 0.075 122.769 122.820 -0.209 0.000 2.072 69 A HA 0.220 4.541 4.320 0.001 0.000 0.216 69 A C 1.820 179.338 177.584 -0.109 0.000 1.156 69 A CA 0.300 52.272 52.037 -0.109 0.000 0.701 69 A CB -0.638 18.359 19.000 -0.006 0.000 0.816 69 A HN 0.428 nan 8.150 nan 0.000 0.458 70 F N 0.697 120.416 119.950 -0.384 0.000 2.186 70 F HA -0.018 4.510 4.527 0.001 0.000 0.299 70 F C 1.779 177.223 175.800 -0.593 0.000 1.090 70 F CA 1.162 58.897 58.000 -0.441 0.000 1.307 70 F CB -0.137 38.661 39.000 -0.335 0.000 1.019 70 F HN 0.136 nan 8.300 nan 0.000 0.489 71 L N -1.415 119.435 121.223 -0.621 0.000 2.179 71 L HA -0.129 4.211 4.340 0.001 0.000 0.208 71 L C 2.200 178.898 176.870 -0.286 0.000 1.096 71 L CA 1.311 55.843 54.840 -0.514 0.000 0.779 71 L CB -1.073 40.656 42.059 -0.550 0.000 0.922 71 L HN 0.010 nan 8.230 nan 0.000 0.443 72 T N 0.437 114.843 114.554 -0.247 0.000 2.857 72 T HA -0.136 4.214 4.350 0.001 0.000 0.266 72 T C 1.851 176.513 174.700 -0.063 0.000 1.048 72 T CA 1.009 63.033 62.100 -0.127 0.000 1.139 72 T CB -0.119 68.687 68.868 -0.103 0.000 0.874 72 T HN 0.120 nan 8.240 nan 0.000 0.455 73 L N 0.552 121.730 121.223 -0.075 0.000 2.083 73 L HA 0.068 4.409 4.340 0.001 0.000 0.209 73 L C 0.786 177.786 176.870 0.217 0.000 1.083 73 L CA 1.597 56.470 54.840 0.055 0.000 0.752 73 L CB -0.631 41.471 42.059 0.071 0.000 0.899 73 L HN 0.134 nan 8.230 nan 0.000 0.433 74 F N 0.472 120.283 119.950 -0.231 0.000 2.869 74 F HA 0.330 4.857 4.527 0.001 0.000 0.298 74 F C 1.687 177.404 175.800 -0.138 0.000 1.235 74 F CA -0.543 57.332 58.000 -0.207 0.000 1.402 74 F CB -1.242 37.585 39.000 -0.287 0.000 1.142 74 F HN 0.117 nan 8.300 nan 0.000 0.529 75 G N 0.180 109.013 108.800 0.054 0.000 3.678 75 G HA2 0.222 4.183 3.960 0.001 0.000 0.287 75 G HA3 0.222 4.183 3.960 0.001 0.000 0.287 75 G C 0.845 175.736 174.900 -0.015 0.000 1.280 75 G CA -0.147 44.956 45.100 0.005 0.000 1.118 75 G HN 0.576 nan 8.290 nan 0.000 0.563 76 E N -1.457 118.722 120.200 -0.036 0.000 2.576 76 E HA 0.188 4.538 4.350 0.001 0.000 0.214 76 E C 1.618 178.171 176.600 -0.079 0.000 0.859 76 E CA -0.334 56.033 56.400 -0.056 0.000 1.399 76 E CB 0.177 29.836 29.700 -0.068 0.000 1.374 76 E HN 0.182 nan 8.360 nan 0.000 0.718 77 K N 1.561 121.901 120.400 -0.101 0.000 2.005 77 K HA 0.002 4.323 4.320 0.001 0.000 0.206 77 K C 1.988 178.554 176.600 -0.056 0.000 1.044 77 K CA 1.394 57.611 56.287 -0.117 0.000 0.942 77 K CB 0.114 32.510 32.500 -0.173 0.000 0.727 77 K HN 0.008 nan 8.250 nan 0.000 0.439 78 V N 1.298 121.195 119.914 -0.029 0.000 2.568 78 V HA -0.262 3.858 4.120 0.001 0.000 0.253 78 V C 2.052 178.135 176.094 -0.018 0.000 1.072 78 V CA 1.747 64.038 62.300 -0.015 0.000 1.084 78 V CB -0.595 31.223 31.823 -0.007 0.000 0.676 78 V HN 0.295 nan 8.190 nan 0.000 0.469 79 S N 0.677 116.363 115.700 -0.024 0.000 2.456 79 S HA -0.199 4.271 4.470 0.001 0.000 0.232 79 S C 1.891 176.479 174.600 -0.019 0.000 1.046 79 S CA 1.923 60.110 58.200 -0.022 0.000 1.175 79 S CB -0.985 62.199 63.200 -0.027 0.000 1.129 79 S HN 0.699 nan 8.310 nan 0.000 0.420 80 G N -0.647 108.140 108.800 -0.022 0.000 2.622 80 G HA2 0.033 3.993 3.960 0.001 0.000 0.206 80 G HA3 0.033 3.993 3.960 0.001 0.000 0.206 80 G C 0.606 175.499 174.900 -0.012 0.000 1.458 80 G CA 1.182 46.272 45.100 -0.017 0.000 0.919 80 G HN 0.513 nan 8.290 nan 0.000 0.508 81 T N 0.787 115.333 114.554 -0.012 0.000 5.060 81 T HA -0.164 4.186 4.350 0.001 0.000 0.309 81 T C 0.262 174.964 174.700 0.003 0.000 1.248 81 T CA 1.004 63.100 62.100 -0.006 0.000 2.322 81 T CB -1.374 67.488 68.868 -0.009 0.000 1.982 81 T HN 0.504 nan 8.240 nan 0.000 0.955 82 D N 1.758 122.160 120.400 0.003 0.000 2.406 82 D HA 0.169 4.809 4.640 0.001 0.000 0.234 82 D C -1.465 174.846 176.300 0.017 0.000 1.196 82 D CA -0.482 53.522 54.000 0.007 0.000 0.881 82 D CB 0.496 41.298 40.800 0.003 0.000 1.205 82 D HN 0.288 nan 8.370 nan 0.000 0.453 83 P HA 0.033 nan 4.420 nan 0.000 0.275 83 P C 0.774 178.097 177.300 0.038 0.000 1.266 83 P CA -0.347 62.769 63.100 0.027 0.000 0.793 83 P CB 0.582 32.298 31.700 0.026 0.000 1.074 84 E N 0.240 120.463 120.200 0.038 0.000 2.017 84 E HA -0.322 4.028 4.350 0.001 0.000 0.220 84 E C 1.016 177.652 176.600 0.059 0.000 1.032 84 E CA 1.771 58.198 56.400 0.044 0.000 0.888 84 E CB -1.287 28.436 29.700 0.038 0.000 0.801 84 E HN 0.351 nan 8.360 nan 0.000 0.503 85 D N 1.513 121.948 120.400 0.057 0.000 2.087 85 D HA -0.206 4.435 4.640 0.001 0.000 0.192 85 D C 2.177 178.521 176.300 0.072 0.000 0.993 85 D CA 1.799 55.840 54.000 0.069 0.000 0.828 85 D CB -0.940 39.894 40.800 0.057 0.000 0.968 85 D HN 0.427 nan 8.370 nan 0.000 0.448 86 A N 1.156 124.007 122.820 0.052 0.000 1.969 86 A HA -0.265 4.055 4.320 0.001 0.000 0.223 86 A C 2.420 180.034 177.584 0.050 0.000 1.218 86 A CA 1.739 53.801 52.037 0.041 0.000 0.667 86 A CB -1.155 17.861 19.000 0.026 0.000 0.826 86 A HN 0.291 nan 8.150 nan 0.000 0.472 87 L N -1.511 119.758 121.223 0.077 0.000 2.093 87 L HA -0.187 4.153 4.340 0.001 0.000 0.208 87 L C 2.952 179.957 176.870 0.226 0.000 1.085 87 L CA 1.325 56.243 54.840 0.130 0.000 0.755 87 L CB -0.396 41.774 42.059 0.186 0.000 0.904 87 L HN 0.441 nan 8.230 nan 0.000 0.435 88 R N -0.258 120.357 120.500 0.192 0.000 2.070 88 R HA -0.215 4.126 4.340 0.001 0.000 0.232 88 R C 1.985 178.350 176.300 0.109 0.000 1.138 88 R CA 1.910 58.142 56.100 0.221 0.000 0.936 88 R CB -0.888 29.554 30.300 0.236 0.000 0.839 88 R HN 0.492 nan 8.270 nan 0.000 0.429 89 N N 0.342 119.098 118.700 0.093 0.000 2.061 89 N HA -0.217 4.524 4.740 0.001 0.000 0.193 89 N C 1.880 177.396 175.510 0.011 0.000 1.030 89 N CA 1.265 54.347 53.050 0.054 0.000 0.856 89 N CB -0.044 38.471 38.487 0.048 0.000 1.023 89 N HN 0.237 nan 8.380 nan 0.000 0.424 90 A N 0.688 123.507 122.820 -0.003 0.000 1.869 90 A HA -0.216 4.104 4.320 0.001 0.000 0.218 90 A C 1.958 179.494 177.584 -0.080 0.000 1.203 90 A CA 1.662 53.663 52.037 -0.060 0.000 0.638 90 A CB -1.362 17.534 19.000 -0.174 0.000 0.831 90 A HN 0.431 nan 8.150 nan 0.000 0.450 91 F N 0.904 120.735 119.950 -0.198 0.000 2.126 91 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 91 F C 2.842 178.394 175.800 -0.413 0.000 1.096 91 F CA 1.583 59.372 58.000 -0.352 0.000 1.255 91 F CB -0.523 38.059 39.000 -0.697 0.000 0.997 91 F HN 0.179 nan 8.300 nan 0.000 0.479 92 S N 0.824 116.294 115.700 -0.383 0.000 2.401 92 S HA -0.371 4.099 4.470 0.001 0.000 0.236 92 S C 2.001 176.630 174.600 0.049 0.000 1.058 92 S CA 2.059 60.189 58.200 -0.116 0.000 1.151 92 S CB -0.801 62.427 63.200 0.045 0.000 1.049 92 S HN 0.351 nan 8.310 nan 0.000 0.432 93 M N 0.123 119.724 119.600 0.001 0.000 2.152 93 M HA -0.223 4.257 4.480 0.001 0.000 0.251 93 M C 1.281 177.383 176.300 -0.331 0.000 1.080 93 M CA 1.847 57.031 55.300 -0.192 0.000 1.079 93 M CB -0.933 31.465 32.600 -0.336 0.000 1.317 93 M HN 0.261 nan 8.290 nan 0.000 0.404 94 F N -0.125 119.854 119.950 0.049 0.000 2.676 94 F HA 0.158 4.686 4.527 0.001 0.000 0.300 94 F C 0.289 176.260 175.800 0.286 0.000 1.160 94 F CA -0.404 57.689 58.000 0.156 0.000 1.401 94 F CB -0.497 38.478 39.000 -0.041 0.000 1.037 94 F HN 0.048 nan 8.300 nan 0.000 0.522 95 D N -0.066 120.523 120.400 0.316 0.000 2.505 95 D HA 0.217 4.857 4.640 0.001 0.000 0.250 95 D C 0.475 176.896 176.300 0.202 0.000 1.164 95 D CA -0.205 53.997 54.000 0.337 0.000 0.870 95 D CB 1.003 42.099 40.800 0.494 0.000 1.160 95 D HN 0.222 nan 8.370 nan 0.000 0.549 96 E N 1.778 122.068 120.200 0.151 0.000 2.127 96 E HA 0.005 4.355 4.350 0.001 0.000 0.191 96 E C 0.044 176.681 176.600 0.062 0.000 0.964 96 E CA 0.041 56.488 56.400 0.078 0.000 0.832 96 E CB 0.343 30.069 29.700 0.044 0.000 0.790 96 E HN 0.368 nan 8.360 nan 0.000 0.465 97 D N 1.608 122.048 120.400 0.065 0.000 2.422 97 D HA 0.064 4.704 4.640 0.001 0.000 0.227 97 D C -0.136 176.166 176.300 0.004 0.000 1.190 97 D CA -0.074 53.943 54.000 0.028 0.000 0.905 97 D CB 0.310 41.124 40.800 0.024 0.000 1.034 97 D HN 0.093 nan 8.370 nan 0.000 0.507 98 G N 4.763 113.557 108.800 -0.009 0.000 2.502 98 G HA2 -0.159 3.802 3.960 0.001 0.000 0.280 98 G HA3 -0.159 3.802 3.960 0.001 0.000 0.280 98 G C 0.312 175.095 174.900 -0.195 0.000 0.611 98 G CA 0.569 45.638 45.100 -0.051 0.000 1.103 98 G HN 0.720 nan 8.290 nan 0.000 0.271 99 Q N 0.292 119.898 119.800 -0.324 0.000 3.237 99 Q HA -0.206 4.134 4.340 0.001 0.000 0.048 99 Q C 1.283 176.709 176.000 -0.956 0.000 1.717 99 Q CA 1.286 56.473 55.803 -1.026 0.000 0.236 99 Q CB -1.057 27.086 28.738 -0.991 0.000 0.680 99 Q HN 2.112 nan 8.270 nan 0.000 0.329 100 G N -0.417 107.450 108.800 -1.554 0.000 2.253 100 G HA2 -0.216 3.745 3.960 0.001 0.000 0.209 100 G HA3 -0.216 3.745 3.960 0.001 0.000 0.209 100 G C 0.140 174.914 174.900 -0.211 0.000 0.997 100 G CA 0.253 45.037 45.100 -0.526 0.000 0.640 100 G HN 0.867 nan 8.290 nan 0.000 0.496 101 F N -1.161 118.790 119.950 0.002 0.000 2.183 101 F HA -0.240 4.287 4.527 0.000 0.000 0.318 101 F C 1.089 177.050 175.800 0.267 0.000 0.276 101 F CA 1.004 59.084 58.000 0.133 0.000 0.912 101 F CB -1.356 37.668 39.000 0.040 0.000 4.135 101 F HN 0.251 nan 8.300 nan 0.000 0.137 102 I N 2.746 123.683 120.570 0.612 0.000 2.428 102 I HA 0.324 4.495 4.170 0.001 0.000 0.296 102 I C -2.416 173.976 176.117 0.459 0.000 0.985 102 I CA -1.723 59.897 61.300 0.533 0.000 1.260 102 I CB 1.240 39.592 38.000 0.585 0.000 1.389 102 I HN 0.005 nan 8.210 nan 0.000 0.484 103 P HA 0.022 nan 4.420 nan 0.000 0.268 103 P C 0.644 178.136 177.300 0.320 0.000 1.282 103 P CA 0.107 63.392 63.100 0.309 0.000 0.880 103 P CB 0.482 32.324 31.700 0.235 0.000 0.971 104 E N 3.869 124.254 120.200 0.309 0.000 2.332 104 E HA -0.425 3.926 4.350 0.001 0.000 0.243 104 E C 0.848 177.614 176.600 0.278 0.000 1.088 104 E CA 2.364 58.953 56.400 0.315 0.000 1.048 104 E CB -0.189 29.680 29.700 0.281 0.000 0.911 104 E HN 0.475 nan 8.360 nan 0.000 0.487 105 D N -0.381 120.145 120.400 0.210 0.000 2.177 105 D HA -0.266 4.374 4.640 0.001 0.000 0.189 105 D C 1.860 178.302 176.300 0.237 0.000 1.002 105 D CA 1.879 55.986 54.000 0.178 0.000 0.845 105 D CB -1.100 39.781 40.800 0.135 0.000 0.960 105 D HN 0.471 nan 8.370 nan 0.000 0.447 106 Y N 1.232 121.590 120.300 0.097 0.000 1.997 106 Y HA -0.336 4.213 4.550 -0.000 0.000 0.265 106 Y C 2.790 178.723 175.900 0.056 0.000 1.193 106 Y CA 1.136 59.290 58.100 0.090 0.000 1.106 106 Y CB -0.458 38.079 38.460 0.128 0.000 0.940 106 Y HN -0.073 nan 8.280 nan 0.000 0.494 107 L N 0.778 122.034 121.223 0.055 0.000 2.189 107 L HA -0.287 4.053 4.340 0.001 0.000 0.214 107 L C 2.491 179.280 176.870 -0.135 0.000 1.097 107 L CA 1.893 56.628 54.840 -0.175 0.000 0.764 107 L CB -0.380 41.552 42.059 -0.212 0.000 0.900 107 L HN 0.263 nan 8.230 nan 0.000 0.436 108 K N -0.602 119.833 120.400 0.059 0.000 2.021 108 K HA -0.202 4.119 4.320 0.001 0.000 0.205 108 K C 1.753 178.370 176.600 0.029 0.000 1.047 108 K CA 1.602 57.958 56.287 0.115 0.000 0.943 108 K CB -0.119 32.520 32.500 0.232 0.000 0.725 108 K HN 0.195 nan 8.250 nan 0.000 0.439 109 D N 0.302 120.738 120.400 0.059 0.000 2.309 109 D HA -0.131 4.509 4.640 0.001 0.000 0.212 109 D C 1.649 177.930 176.300 -0.032 0.000 0.968 109 D CA 0.432 54.460 54.000 0.047 0.000 0.882 109 D CB 0.205 41.076 40.800 0.118 0.000 0.918 109 D HN 0.113 nan 8.370 nan 0.000 0.503 110 L N -0.473 120.669 121.223 -0.136 0.000 2.102 110 L HA 0.129 4.470 4.340 0.001 0.000 0.202 110 L C 1.959 178.606 176.870 -0.371 0.000 1.076 110 L CA 1.214 55.873 54.840 -0.302 0.000 0.761 110 L CB -0.148 41.589 42.059 -0.538 0.000 0.921 110 L HN 0.107 nan 8.230 nan 0.000 0.444 111 L N -1.569 119.401 121.223 -0.422 0.000 2.298 111 L HA 0.014 4.354 4.340 0.001 0.000 0.209 111 L C 2.309 178.944 176.870 -0.392 0.000 1.084 111 L CA 0.626 55.074 54.840 -0.654 0.000 0.816 111 L CB -0.394 41.093 42.059 -0.953 0.000 0.967 111 L HN 0.306 nan 8.230 nan 0.000 0.460 112 E N 1.644 121.749 120.200 -0.158 0.000 2.072 112 E HA -0.166 4.184 4.350 0.001 0.000 0.190 112 E C 0.662 177.259 176.600 -0.005 0.000 0.982 112 E CA 1.492 57.889 56.400 -0.005 0.000 0.803 112 E CB 0.276 30.011 29.700 0.058 0.000 0.755 112 E HN 0.595 nan 8.360 nan 0.000 0.453 113 N N -0.891 117.791 118.700 -0.029 0.000 2.240 113 N HA 0.197 4.937 4.740 0.001 0.000 0.240 113 N C -0.734 174.761 175.510 -0.025 0.000 1.277 113 N CA -0.053 52.990 53.050 -0.012 0.000 0.873 113 N CB 0.703 39.197 38.487 0.011 0.000 1.222 113 N HN -0.023 nan 8.380 nan 0.000 0.507 114 M N 0.350 119.911 119.600 -0.065 0.000 2.327 114 M HA 0.595 5.075 4.480 0.001 0.000 0.298 114 M C 0.408 176.647 176.300 -0.102 0.000 1.065 114 M CA -0.420 54.842 55.300 -0.063 0.000 0.916 114 M CB 2.370 34.934 32.600 -0.059 0.000 1.630 114 M HN 0.297 nan 8.290 nan 0.000 0.442 115 G N 2.024 110.783 108.800 -0.069 0.000 2.553 115 G HA2 -0.184 3.776 3.960 0.001 0.000 0.242 115 G HA3 -0.184 3.776 3.960 0.001 0.000 0.242 115 G C -0.759 174.106 174.900 -0.059 0.000 1.277 115 G CA -0.601 44.452 45.100 -0.080 0.000 0.910 115 G HN 0.712 nan 8.290 nan 0.000 0.576 116 D N 2.941 123.306 120.400 -0.058 0.000 2.662 116 D HA 0.148 4.788 4.640 0.001 0.000 0.228 116 D C 1.031 177.360 176.300 0.048 0.000 1.093 116 D CA 0.005 54.004 54.000 -0.001 0.000 1.075 116 D CB -0.970 39.841 40.800 0.019 0.000 1.122 116 D HN 0.398 nan 8.370 nan 0.000 0.475 117 N N 0.975 119.691 118.700 0.026 0.000 1.862 117 N HA -0.222 4.518 4.740 0.001 0.000 0.319 117 N C 0.088 175.754 175.510 0.259 0.000 1.216 117 N CA 0.791 53.883 53.050 0.070 0.000 0.806 117 N CB 0.276 38.795 38.487 0.052 0.000 1.023 117 N HN 0.165 nan 8.380 nan 0.000 0.495 118 F N 0.338 120.257 119.950 -0.051 0.000 2.403 118 F HA 0.260 4.787 4.527 -0.001 0.000 0.326 118 F C 1.064 176.849 175.800 -0.025 0.000 1.081 118 F CA -1.246 56.725 58.000 -0.049 0.000 1.041 118 F CB 0.875 39.835 39.000 -0.067 0.000 1.234 118 F HN 0.191 nan 8.300 nan 0.000 0.503 119 S N 1.962 117.701 115.700 0.065 0.000 2.601 119 S HA 0.183 4.653 4.470 0.001 0.000 0.271 119 S C 1.156 175.793 174.600 0.061 0.000 1.305 119 S CA -0.735 57.484 58.200 0.031 0.000 1.022 119 S CB 1.050 64.230 63.200 -0.034 0.000 0.940 119 S HN 0.476 nan 8.310 nan 0.000 0.525 120 K N 1.300 121.736 120.400 0.060 0.000 2.360 120 K HA -0.125 4.196 4.320 0.001 0.000 0.201 120 K C 1.338 177.978 176.600 0.066 0.000 1.046 120 K CA 1.115 57.449 56.287 0.078 0.000 0.945 120 K CB -0.030 32.505 32.500 0.058 0.000 0.750 120 K HN 0.633 nan 8.250 nan 0.000 0.464 121 E N 0.693 120.908 120.200 0.025 0.000 2.122 121 E HA -0.101 4.249 4.350 0.001 0.000 0.190 121 E C 1.624 178.206 176.600 -0.030 0.000 0.977 121 E CA 0.587 56.988 56.400 0.002 0.000 0.820 121 E CB 0.130 29.818 29.700 -0.019 0.000 0.770 121 E HN 0.343 nan 8.360 nan 0.000 0.462 122 E N 0.802 120.952 120.200 -0.083 0.000 2.152 122 E HA -0.099 4.251 4.350 0.001 0.000 0.192 122 E C 2.072 178.616 176.600 -0.094 0.000 0.983 122 E CA 0.441 56.710 56.400 -0.218 0.000 0.818 122 E CB -0.004 29.366 29.700 -0.549 0.000 0.758 122 E HN 0.230 nan 8.360 nan 0.000 0.467 123 I N 1.675 122.289 120.570 0.074 0.000 2.127 123 I HA -0.340 3.831 4.170 0.001 0.000 0.241 123 I C 2.574 178.781 176.117 0.151 0.000 1.075 123 I CA 1.485 62.888 61.300 0.171 0.000 1.334 123 I CB -0.208 37.972 38.000 0.301 0.000 1.040 123 I HN 0.002 nan 8.210 nan 0.000 0.405 124 K N 1.140 121.676 120.400 0.227 0.000 2.002 124 K HA -0.199 4.122 4.320 0.001 0.000 0.209 124 K C 1.865 178.534 176.600 0.115 0.000 1.048 124 K CA 1.815 58.262 56.287 0.266 0.000 0.930 124 K CB -0.212 32.392 32.500 0.173 0.000 0.714 124 K HN 0.173 nan 8.250 nan 0.000 0.438 125 N N 0.329 119.046 118.700 0.029 0.000 2.396 125 N HA -0.165 4.576 4.740 0.001 0.000 0.191 125 N C 1.403 176.894 175.510 -0.032 0.000 1.015 125 N CA 1.410 54.452 53.050 -0.014 0.000 0.893 125 N CB -0.077 38.369 38.487 -0.067 0.000 0.956 125 N HN 0.157 nan 8.380 nan 0.000 0.445 126 V N -1.876 117.992 119.914 -0.076 0.000 2.922 126 V HA 0.018 4.138 4.120 0.001 0.000 0.242 126 V C 1.665 177.644 176.094 -0.193 0.000 1.094 126 V CA 0.350 62.544 62.300 -0.178 0.000 1.106 126 V CB -0.396 31.230 31.823 -0.329 0.000 0.799 126 V HN 0.231 nan 8.190 nan 0.000 0.474 127 W N 0.944 122.264 121.300 0.033 0.000 2.381 127 W HA -0.066 4.595 4.660 0.002 0.000 0.301 127 W C 2.392 178.939 176.519 0.047 0.000 1.205 127 W CA 1.113 58.480 57.345 0.037 0.000 1.285 127 W CB -0.325 29.148 29.460 0.022 0.000 1.133 127 W HN 0.065 nan 8.180 nan 0.000 0.521 128 K N 0.078 120.623 120.400 0.241 0.000 2.023 128 K HA -0.333 3.988 4.320 0.001 0.000 0.227 128 K C 1.559 178.234 176.600 0.126 0.000 1.054 128 K CA 2.233 58.610 56.287 0.151 0.000 0.977 128 K CB -0.941 31.616 32.500 0.094 0.000 0.733 128 K HN 0.134 nan 8.250 nan 0.000 0.451 129 D N -0.115 120.341 120.400 0.093 0.000 2.087 129 D HA -0.064 4.577 4.640 0.001 0.000 0.203 129 D C -0.219 176.146 176.300 0.108 0.000 0.976 129 D CA 1.327 55.372 54.000 0.076 0.000 0.865 129 D CB -0.475 40.352 40.800 0.045 0.000 1.005 129 D HN 0.288 nan 8.370 nan 0.000 0.449 130 A N 0.697 123.590 122.820 0.122 0.000 1.747 130 A HA -0.129 4.191 4.320 0.001 0.000 0.343 130 A C -2.308 175.390 177.584 0.190 0.000 1.103 130 A CA 0.417 52.581 52.037 0.211 0.000 1.580 130 A CB -1.033 18.120 19.000 0.255 0.000 0.636 130 A HN 0.328 nan 8.150 nan 0.000 0.198 131 P HA 0.636 nan 4.420 nan 0.000 0.282 131 P C -0.318 177.049 177.300 0.112 0.000 1.262 131 P CA 0.094 63.196 63.100 0.002 0.000 0.773 131 P CB 0.663 32.237 31.700 -0.210 0.000 0.879 132 L N 2.404 123.712 121.223 0.142 0.000 2.720 132 L HA 0.653 4.993 4.340 0.001 0.000 0.261 132 L C -0.146 176.812 176.870 0.147 0.000 1.046 132 L CA -0.899 54.068 54.840 0.212 0.000 0.886 132 L CB 2.190 44.434 42.059 0.307 0.000 1.493 132 L HN 0.304 nan 8.230 nan 0.000 0.407 133 K N -0.538 119.955 120.400 0.154 0.000 3.238 133 K HA 0.100 4.421 4.320 0.001 0.000 0.324 133 K C -0.818 175.851 176.600 0.115 0.000 1.064 133 K CA -0.962 55.391 56.287 0.109 0.000 0.782 133 K CB 0.904 33.454 32.500 0.084 0.000 1.465 133 K HN 0.709 nan 8.250 nan 0.000 0.412 134 N N 1.958 120.708 118.700 0.084 0.000 2.649 134 N HA -0.244 4.497 4.740 0.001 0.000 0.255 134 N C -0.795 174.772 175.510 0.095 0.000 0.991 134 N CA 1.033 54.129 53.050 0.076 0.000 0.814 134 N CB -0.554 37.973 38.487 0.067 0.000 0.960 134 N HN 0.363 nan 8.380 nan 0.000 0.551 135 K N -1.577 118.886 120.400 0.105 0.000 3.012 135 K HA -0.282 4.038 4.320 0.001 0.000 0.259 135 K C -0.221 176.482 176.600 0.172 0.000 0.989 135 K CA 1.063 57.420 56.287 0.117 0.000 0.728 135 K CB -1.339 31.204 32.500 0.073 0.000 1.260 135 K HN 0.703 nan 8.250 nan 0.000 0.480 136 Q N -0.106 119.820 119.800 0.212 0.000 2.331 136 Q HA 0.465 4.806 4.340 0.001 0.000 0.272 136 Q C -1.217 174.997 176.000 0.358 0.000 1.062 136 Q CA -0.834 55.129 55.803 0.266 0.000 0.806 136 Q CB 1.337 30.194 28.738 0.197 0.000 1.312 136 Q HN 0.108 nan 8.270 nan 0.000 0.431 137 F N 2.599 122.687 119.950 0.230 0.000 2.370 137 F HA 0.441 4.969 4.527 0.002 0.000 0.319 137 F C -0.330 175.612 175.800 0.236 0.000 1.129 137 F CA -0.397 57.727 58.000 0.205 0.000 1.109 137 F CB 1.040 40.152 39.000 0.187 0.000 1.262 137 F HN 0.517 nan 8.300 nan 0.000 0.534 138 N N 3.242 121.542 118.700 -0.667 0.000 2.443 138 N HA 0.077 4.818 4.740 0.001 0.000 0.269 138 N C -0.021 174.609 175.510 -1.466 0.000 0.985 138 N CA -0.332 52.282 53.050 -0.726 0.000 0.921 138 N CB 0.875 39.092 38.487 -0.449 0.000 1.195 138 N HN 0.702 nan 8.380 nan 0.000 0.492 139 Y N 3.287 122.498 120.300 -1.815 0.000 2.262 139 Y HA 0.319 4.870 4.550 0.000 0.000 0.295 139 Y C 1.252 176.425 175.900 -1.212 0.000 1.121 139 Y CA 0.819 58.054 58.100 -1.442 0.000 1.144 139 Y CB -0.489 37.482 38.460 -0.816 0.000 1.043 139 Y HN 0.341 nan 8.280 nan 0.000 0.528 140 N N 1.309 119.212 118.700 -1.327 0.000 2.585 140 N HA -0.145 4.596 4.740 0.001 0.000 0.188 140 N C 1.476 176.687 175.510 -0.498 0.000 1.102 140 N CA 1.139 53.829 53.050 -0.600 0.000 0.920 140 N CB -0.089 38.143 38.487 -0.424 0.000 0.963 140 N HN 0.609 nan 8.380 nan 0.000 0.447 141 K N -0.377 119.616 120.400 -0.679 0.000 2.128 141 K HA 0.096 4.416 4.320 0.001 0.000 0.202 141 K C 1.869 178.232 176.600 -0.393 0.000 1.050 141 K CA 0.328 56.346 56.287 -0.448 0.000 0.966 141 K CB 0.108 32.339 32.500 -0.447 0.000 0.759 141 K HN -0.126 nan 8.250 nan 0.000 0.454 142 M N 0.814 120.085 119.600 -0.549 0.000 2.193 142 M HA -0.049 4.431 4.480 0.001 0.000 0.265 142 M C 2.022 178.147 176.300 -0.291 0.000 1.071 142 M CA 0.983 56.047 55.300 -0.393 0.000 1.140 142 M CB -0.303 32.031 32.600 -0.442 0.000 1.369 142 M HN 0.019 nan 8.290 nan 0.000 0.423 143 V N 1.001 120.688 119.914 -0.378 0.000 2.324 143 V HA -0.327 3.793 4.120 0.001 0.000 0.250 143 V C 2.060 178.096 176.094 -0.097 0.000 1.060 143 V CA 1.981 64.191 62.300 -0.151 0.000 1.042 143 V CB -0.658 31.121 31.823 -0.072 0.000 0.650 143 V HN 0.398 nan 8.190 nan 0.000 0.450 144 D N -0.123 120.191 120.400 -0.143 0.000 2.108 144 D HA -0.177 4.463 4.640 0.001 0.000 0.190 144 D C 2.089 178.347 176.300 -0.070 0.000 0.995 144 D CA 1.917 55.859 54.000 -0.096 0.000 0.834 144 D CB -0.267 40.463 40.800 -0.117 0.000 0.967 144 D HN 0.397 nan 8.370 nan 0.000 0.446 145 I N 1.126 121.645 120.570 -0.084 0.000 2.113 145 I HA -0.346 3.824 4.170 0.001 0.000 0.242 145 I C 2.303 178.402 176.117 -0.030 0.000 1.057 145 I CA 1.204 62.473 61.300 -0.051 0.000 1.314 145 I CB -0.404 37.566 38.000 -0.049 0.000 1.022 145 I HN -0.024 nan 8.210 nan 0.000 0.408 146 K N 1.109 121.495 120.400 -0.022 0.000 1.987 146 K HA -0.258 4.063 4.320 0.001 0.000 0.232 146 K C 1.861 178.458 176.600 -0.005 0.000 1.034 146 K CA 2.064 58.352 56.287 0.002 0.000 1.013 146 K CB -1.674 30.843 32.500 0.028 0.000 0.736 146 K HN 0.524 nan 8.250 nan 0.000 0.446 147 G N 0.053 108.851 108.800 -0.003 0.000 2.705 147 G HA2 -0.153 3.808 3.960 0.001 0.000 0.214 147 G HA3 -0.153 3.808 3.960 0.001 0.000 0.214 147 G C -0.424 174.471 174.900 -0.008 0.000 1.321 147 G CA 0.893 45.992 45.100 -0.003 0.000 0.826 147 G HN 0.338 nan 8.290 nan 0.000 0.595 148 K N -1.452 118.942 120.400 -0.009 0.000 0.952 148 K HA 0.069 4.390 4.320 0.001 0.000 1.060 148 K C 0.232 176.829 176.600 -0.005 0.000 0.518 148 K CA 0.226 56.507 56.287 -0.010 0.000 0.758 148 K CB -0.721 31.776 32.500 -0.005 0.000 3.537 148 K HN 0.412 nan 8.250 nan 0.000 0.102 149 A N 1.806 124.619 122.820 -0.012 0.000 1.887 149 A HA 0.180 4.500 4.320 0.001 0.000 0.210 149 A C 0.945 178.524 177.584 -0.009 0.000 1.221 149 A CA 2.127 54.158 52.037 -0.010 0.000 0.635 149 A CB 0.127 19.117 19.000 -0.018 0.000 0.881 149 A HN 0.865 nan 8.150 nan 0.000 0.456 150 E N -1.768 118.422 120.200 -0.017 0.000 2.235 150 E HA -0.155 4.195 4.350 0.001 0.000 0.229 150 E C -1.334 175.254 176.600 -0.020 0.000 2.080 150 E CA 0.509 56.901 56.400 -0.013 0.000 1.606 150 E CB -1.459 28.238 29.700 -0.004 0.000 1.250 150 E HN 0.418 nan 8.360 nan 0.000 0.779 151 D N 0.000 120.392 120.400 -0.014 0.000 6.856 151 D HA 0.000 4.640 4.640 0.001 0.000 0.175 151 D CA 0.000 53.991 54.000 -0.016 0.000 0.868 151 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 151 D HN 0.000 nan 8.370 nan 0.000 0.683