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 2qy7_1_C DATA FIRST_RESID 20 DATA SEQUENCE NYSEIESKVR EATNDDPWGP SGQLMGEIAK ATFMYEQFPE LMNMLWSRML DATA SEQUENCE KDNKKNWRRV YKSLLLLAYL IRNGSERVVT SAREHIYDLR SLENYHFVDE DATA SEQUENCE HGKDQGINIR QKVKELVEFA QDDDRLREER KKAKKN 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 20 N HA 0.000 nan 4.740 nan 0.000 0.220 20 N C 0.000 175.204 175.510 -0.511 0.000 1.280 20 N CA 0.000 52.804 53.050 -0.410 0.000 0.885 20 N CB 0.000 38.384 38.487 -0.171 0.000 1.341 21 Y N 0.464 120.755 120.300 -0.014 0.000 2.528 21 Y HA 0.381 4.937 4.550 0.010 0.000 0.335 21 Y C 1.180 177.069 175.900 -0.019 0.000 1.093 21 Y CA -0.596 57.492 58.100 -0.019 0.000 1.134 21 Y CB 1.392 39.838 38.460 -0.024 0.000 1.253 21 Y HN 0.488 nan 8.280 nan 0.000 0.478 22 S N -0.229 115.555 115.700 0.140 0.000 2.596 22 S HA 0.012 4.489 4.470 0.011 0.000 0.260 22 S C 1.175 175.812 174.600 0.063 0.000 1.336 22 S CA -0.099 58.143 58.200 0.069 0.000 0.993 22 S CB 1.011 64.234 63.200 0.038 0.000 0.923 22 S HN 0.930 nan 8.310 nan 0.000 0.567 23 E N -0.141 120.079 120.200 0.032 0.000 2.085 23 E HA -0.213 4.143 4.350 0.011 0.000 0.194 23 E C 1.703 178.304 176.600 0.000 0.000 0.994 23 E CA 1.407 57.817 56.400 0.018 0.000 0.801 23 E CB -0.204 29.503 29.700 0.012 0.000 0.743 23 E HN 0.700 nan 8.360 nan 0.000 0.453 24 I N 1.483 122.049 120.570 -0.005 0.000 2.353 24 I HA -0.178 3.999 4.170 0.011 0.000 0.248 24 I C 1.786 177.871 176.117 -0.054 0.000 1.119 24 I CA 1.384 62.667 61.300 -0.027 0.000 1.417 24 I CB -0.154 37.831 38.000 -0.026 0.000 1.078 24 I HN 0.130 nan 8.210 nan 0.000 0.421 25 E N -0.192 119.986 120.200 -0.037 0.000 2.085 25 E HA -0.206 4.151 4.350 0.011 0.000 0.194 25 E C 2.230 178.743 176.600 -0.144 0.000 0.994 25 E CA 1.666 58.022 56.400 -0.074 0.000 0.801 25 E CB -0.236 29.476 29.700 0.021 0.000 0.743 25 E HN 0.439 nan 8.360 nan 0.000 0.453 26 S N 0.766 116.417 115.700 -0.081 0.000 2.382 26 S HA -0.141 4.335 4.470 0.011 0.000 0.228 26 S C 1.781 176.319 174.600 -0.103 0.000 1.027 26 S CA 1.019 59.160 58.200 -0.099 0.000 0.991 26 S CB -0.066 63.127 63.200 -0.013 0.000 0.823 26 S HN 0.169 nan 8.310 nan 0.000 0.469 27 K N 0.679 121.031 120.400 -0.080 0.000 2.057 27 K HA -0.015 4.311 4.320 0.011 0.000 0.206 27 K C 2.032 178.566 176.600 -0.111 0.000 1.050 27 K CA 1.056 57.295 56.287 -0.079 0.000 0.935 27 K CB -0.290 32.174 32.500 -0.060 0.000 0.715 27 K HN 0.139 nan 8.250 nan 0.000 0.439 28 V N 1.312 121.147 119.914 -0.132 0.000 2.343 28 V HA -0.267 3.859 4.120 0.011 0.000 0.247 28 V C 2.169 178.156 176.094 -0.178 0.000 1.051 28 V CA 1.741 63.944 62.300 -0.162 0.000 1.036 28 V CB -0.474 31.242 31.823 -0.178 0.000 0.654 28 V HN 0.279 nan 8.190 nan 0.000 0.451 29 R N -0.128 120.251 120.500 -0.202 0.000 2.081 29 R HA -0.191 4.155 4.340 0.011 0.000 0.235 29 R C 2.427 178.630 176.300 -0.161 0.000 1.131 29 R CA 1.688 57.658 56.100 -0.216 0.000 0.960 29 R CB -0.377 29.734 30.300 -0.315 0.000 0.856 29 R HN 0.690 nan 8.270 nan 0.000 0.436 30 E N 0.942 121.062 120.200 -0.133 0.000 2.058 30 E HA -0.220 4.136 4.350 0.011 0.000 0.194 30 E C 1.819 178.361 176.600 -0.096 0.000 0.997 30 E CA 1.445 57.788 56.400 -0.095 0.000 0.801 30 E CB -0.087 29.570 29.700 -0.071 0.000 0.746 30 E HN 0.374 nan 8.360 nan 0.000 0.450 31 A N 0.310 123.060 122.820 -0.117 0.000 2.067 31 A HA -0.090 4.236 4.320 0.011 0.000 0.219 31 A C 1.979 179.470 177.584 -0.155 0.000 1.158 31 A CA 1.640 53.597 52.037 -0.133 0.000 0.661 31 A CB -0.426 18.482 19.000 -0.155 0.000 0.801 31 A HN 0.430 nan 8.150 nan 0.000 0.452 32 T N -1.181 113.278 114.554 -0.159 0.000 3.269 32 T HA 0.255 4.611 4.350 0.011 0.000 0.269 32 T C 0.181 174.785 174.700 -0.160 0.000 0.993 32 T CA -0.250 61.745 62.100 -0.174 0.000 0.909 32 T CB -1.026 67.733 68.868 -0.182 0.000 1.115 32 T HN 0.537 nan 8.240 nan 0.000 0.543 33 N N 0.723 119.344 118.700 -0.132 0.000 2.317 33 N HA 0.095 4.842 4.740 0.011 0.000 0.245 33 N C 0.296 175.726 175.510 -0.134 0.000 1.294 33 N CA -0.372 52.611 53.050 -0.112 0.000 0.924 33 N CB 0.339 38.781 38.487 -0.074 0.000 1.186 33 N HN -0.111 nan 8.380 nan 0.000 0.495 34 D N -1.477 118.853 120.400 -0.116 0.000 2.355 34 D HA 0.004 4.650 4.640 0.011 0.000 0.218 34 D C -0.576 175.649 176.300 -0.125 0.000 1.004 34 D CA 0.520 54.432 54.000 -0.146 0.000 0.880 34 D CB -0.332 40.406 40.800 -0.103 0.000 0.911 34 D HN 0.545 nan 8.370 nan 0.000 0.528 35 D N 1.392 121.751 120.400 -0.068 0.000 2.414 35 D HA 0.034 4.681 4.640 0.011 0.000 0.242 35 D C -1.713 174.580 176.300 -0.011 0.000 1.129 35 D CA -1.372 52.620 54.000 -0.013 0.000 0.885 35 D CB 0.810 41.633 40.800 0.039 0.000 1.198 35 D HN 0.049 nan 8.370 nan 0.000 0.437 36 P HA 0.094 nan 4.420 nan 0.000 0.261 36 P C -0.803 176.590 177.300 0.155 0.000 1.650 36 P CA -0.146 62.985 63.100 0.052 0.000 0.846 36 P CB -0.511 31.238 31.700 0.081 0.000 1.758 37 W N 0.179 121.449 121.300 -0.051 0.000 3.217 37 W HA 0.507 5.173 4.660 0.010 0.000 0.323 37 W C -0.134 176.346 176.519 -0.064 0.000 1.216 37 W CA 0.832 58.151 57.345 -0.042 0.000 1.194 37 W CB 2.041 31.480 29.460 -0.035 0.000 1.397 37 W HN 0.367 nan 8.180 nan 0.000 0.537 38 G N 3.475 111.815 108.800 -0.767 0.000 2.685 38 G HA2 -0.059 3.907 3.960 0.011 0.000 0.387 38 G HA3 -0.059 3.907 3.960 0.011 0.000 0.387 38 G C -2.864 171.782 174.900 -0.422 0.000 1.324 38 G CA -0.769 43.943 45.100 -0.647 0.000 0.878 38 G HN 0.463 nan 8.290 nan 0.000 0.527 39 P HA 0.448 nan 4.420 nan 0.000 0.274 39 P C 0.561 177.654 177.300 -0.345 0.000 1.231 39 P CA 0.300 63.244 63.100 -0.259 0.000 0.790 39 P CB 1.043 32.611 31.700 -0.220 0.000 0.951 40 S N 0.134 115.742 115.700 -0.153 0.000 2.573 40 S HA 0.172 4.648 4.470 0.011 0.000 0.277 40 S C 1.818 176.312 174.600 -0.176 0.000 1.346 40 S CA 0.083 58.236 58.200 -0.080 0.000 1.034 40 S CB 0.019 63.337 63.200 0.196 0.000 0.879 40 S HN 0.637 nan 8.310 nan 0.000 0.528 41 G N 1.039 109.751 108.800 -0.146 0.000 2.476 41 G HA2 -0.328 3.638 3.960 0.011 0.000 0.218 41 G HA3 -0.328 3.638 3.960 0.011 0.000 0.218 41 G C 1.326 176.122 174.900 -0.174 0.000 1.164 41 G CA 1.278 46.270 45.100 -0.181 0.000 0.768 41 G HN 0.789 nan 8.290 nan 0.000 0.560 42 Q N -0.219 119.542 119.800 -0.064 0.000 2.096 42 Q HA -0.062 4.285 4.340 0.011 0.000 0.204 42 Q C 2.348 178.305 176.000 -0.072 0.000 0.982 42 Q CA 1.433 57.213 55.803 -0.038 0.000 0.850 42 Q CB -0.502 28.238 28.738 0.004 0.000 0.901 42 Q HN 0.401 nan 8.270 nan 0.000 0.422 43 L N -0.445 120.725 121.223 -0.089 0.000 2.056 43 L HA -0.049 4.298 4.340 0.011 0.000 0.207 43 L C 2.076 178.845 176.870 -0.169 0.000 1.078 43 L CA 1.823 56.604 54.840 -0.099 0.000 0.749 43 L CB -0.435 41.578 42.059 -0.076 0.000 0.901 43 L HN 0.366 nan 8.230 nan 0.000 0.433 44 M N -1.094 118.313 119.600 -0.323 0.000 2.159 44 M HA -0.105 4.382 4.480 0.011 0.000 0.263 44 M C 2.138 178.222 176.300 -0.359 0.000 1.063 44 M CA 1.539 56.532 55.300 -0.511 0.000 1.110 44 M CB -1.012 30.940 32.600 -1.079 0.000 1.374 44 M HN 0.468 nan 8.290 nan 0.000 0.411 45 G N 0.274 108.921 108.800 -0.255 0.000 2.418 45 G HA2 -0.206 3.760 3.960 0.011 0.000 0.217 45 G HA3 -0.206 3.760 3.960 0.011 0.000 0.217 45 G C 1.334 176.289 174.900 0.093 0.000 1.158 45 G CA 0.816 45.970 45.100 0.089 0.000 0.771 45 G HN 0.492 nan 8.290 nan 0.000 0.545 46 E N 0.013 120.225 120.200 0.020 0.000 2.047 46 E HA -0.053 4.303 4.350 0.011 0.000 0.191 46 E C 2.533 179.161 176.600 0.047 0.000 0.987 46 E CA 0.635 57.054 56.400 0.033 0.000 0.799 46 E CB -0.150 29.551 29.700 0.002 0.000 0.752 46 E HN 0.484 nan 8.360 nan 0.000 0.449 47 I N 1.270 121.848 120.570 0.014 0.000 2.226 47 I HA -0.282 3.894 4.170 0.011 0.000 0.245 47 I C 2.599 178.763 176.117 0.079 0.000 1.100 47 I CA 0.959 62.268 61.300 0.014 0.000 1.374 47 I CB -0.391 37.582 38.000 -0.046 0.000 1.057 47 I HN 0.084 nan 8.210 nan 0.000 0.413 48 A N 0.941 123.850 122.820 0.148 0.000 1.908 48 A HA -0.256 4.070 4.320 0.011 0.000 0.218 48 A C 2.324 180.089 177.584 0.301 0.000 1.181 48 A CA 1.834 54.005 52.037 0.223 0.000 0.627 48 A CB -0.513 18.694 19.000 0.344 0.000 0.818 48 A HN 0.348 nan 8.150 nan 0.000 0.445 49 K N -0.469 120.096 120.400 0.276 0.000 2.057 49 K HA -0.088 4.238 4.320 0.011 0.000 0.207 49 K C 2.276 179.059 176.600 0.306 0.000 1.049 49 K CA 1.161 57.630 56.287 0.303 0.000 0.931 49 K CB -0.346 32.247 32.500 0.155 0.000 0.714 49 K HN 0.455 nan 8.250 nan 0.000 0.440 50 A N 1.342 124.273 122.820 0.184 0.000 1.972 50 A HA -0.166 4.160 4.320 0.011 0.000 0.219 50 A C 2.215 179.891 177.584 0.155 0.000 1.169 50 A CA 2.138 54.259 52.037 0.140 0.000 0.635 50 A CB -1.090 17.953 19.000 0.073 0.000 0.810 50 A HN 0.521 nan 8.150 nan 0.000 0.446 51 T N -3.348 111.282 114.554 0.127 0.000 2.929 51 T HA -0.106 4.250 4.350 0.011 0.000 0.271 51 T C 1.360 176.018 174.700 -0.070 0.000 1.085 51 T CA 1.380 63.541 62.100 0.102 0.000 1.125 51 T CB -0.644 68.219 68.868 -0.008 0.000 0.874 51 T HN 0.337 nan 8.240 nan 0.000 0.494 52 F N 0.744 120.751 119.950 0.094 0.000 2.615 52 F HA 0.456 4.988 4.527 0.009 0.000 0.297 52 F C 1.215 177.063 175.800 0.079 0.000 1.124 52 F CA -0.188 57.843 58.000 0.051 0.000 1.451 52 F CB -0.452 38.569 39.000 0.036 0.000 1.103 52 F HN 0.093 nan 8.300 nan 0.000 0.569 53 M N 0.573 120.320 119.600 0.245 0.000 2.193 53 M HA 0.036 4.522 4.480 0.011 0.000 0.342 53 M C 1.239 177.641 176.300 0.170 0.000 1.413 53 M CA -0.356 55.059 55.300 0.191 0.000 1.191 53 M CB 0.160 32.841 32.600 0.134 0.000 1.633 53 M HN 0.284 nan 8.290 nan 0.000 0.458 54 Y N 2.587 122.942 120.300 0.093 0.000 2.241 54 Y HA -0.231 4.323 4.550 0.006 0.000 0.286 54 Y C 1.403 177.371 175.900 0.112 0.000 1.166 54 Y CA 1.858 60.004 58.100 0.077 0.000 1.203 54 Y CB -0.073 38.414 38.460 0.045 0.000 0.977 54 Y HN 0.663 nan 8.280 nan 0.000 0.529 55 E N -0.293 119.497 120.200 -0.683 0.000 2.299 55 E HA -0.115 4.242 4.350 0.011 0.000 0.193 55 E C 2.009 178.479 176.600 -0.217 0.000 0.998 55 E CA 0.576 56.580 56.400 -0.660 0.000 0.851 55 E CB 0.059 29.429 29.700 -0.550 0.000 0.795 55 E HN 0.698 nan 8.360 nan 0.000 0.492 56 Q N -0.536 119.217 119.800 -0.078 0.000 2.354 56 Q HA -0.053 4.293 4.340 0.011 0.000 0.203 56 Q C 1.711 177.723 176.000 0.021 0.000 0.933 56 Q CA 0.263 56.057 55.803 -0.014 0.000 0.901 56 Q CB 0.049 28.798 28.738 0.019 0.000 1.007 56 Q HN 0.224 nan 8.270 nan 0.000 0.495 57 F N 2.465 122.375 119.950 -0.066 0.000 2.065 57 F HA -0.152 4.380 4.527 0.009 0.000 0.298 57 F C -1.092 174.689 175.800 -0.031 0.000 1.112 57 F CA 1.429 59.401 58.000 -0.048 0.000 1.212 57 F CB -1.021 37.958 39.000 -0.034 0.000 0.975 57 F HN 0.028 nan 8.300 nan 0.000 0.476 58 P HA -0.174 nan 4.420 nan 0.000 0.215 58 P C 1.236 178.424 177.300 -0.187 0.000 1.157 58 P CA 2.258 65.250 63.100 -0.181 0.000 0.868 58 P CB -0.102 31.605 31.700 0.012 0.000 0.788 59 E N -0.600 119.529 120.200 -0.119 0.000 2.072 59 E HA -0.145 4.211 4.350 0.011 0.000 0.191 59 E C 2.032 178.552 176.600 -0.132 0.000 0.985 59 E CA 0.604 56.951 56.400 -0.088 0.000 0.801 59 E CB -0.738 28.932 29.700 -0.049 0.000 0.750 59 E HN 0.169 nan 8.360 nan 0.000 0.452 60 L N 0.339 121.455 121.223 -0.179 0.000 1.989 60 L HA -0.245 4.101 4.340 0.011 0.000 0.211 60 L C 2.232 178.924 176.870 -0.296 0.000 1.071 60 L CA 1.229 55.943 54.840 -0.209 0.000 0.749 60 L CB -0.062 41.882 42.059 -0.192 0.000 0.890 60 L HN 0.215 nan 8.230 nan 0.000 0.431 61 M N -0.221 119.118 119.600 -0.434 0.000 2.132 61 M HA -0.187 4.300 4.480 0.011 0.000 0.263 61 M C 1.982 178.151 176.300 -0.218 0.000 1.065 61 M CA 1.792 56.817 55.300 -0.459 0.000 1.122 61 M CB -1.718 30.514 32.600 -0.613 0.000 1.365 61 M HN 0.407 nan 8.290 nan 0.000 0.411 62 N N -0.199 118.438 118.700 -0.104 0.000 2.104 62 N HA -0.214 4.533 4.740 0.011 0.000 0.190 62 N C 1.647 177.149 175.510 -0.013 0.000 1.024 62 N CA 1.341 54.400 53.050 0.015 0.000 0.853 62 N CB -0.203 38.287 38.487 0.006 0.000 1.008 62 N HN 0.152 nan 8.380 nan 0.000 0.424 63 M N 1.188 120.737 119.600 -0.085 0.000 2.175 63 M HA 0.005 4.491 4.480 0.011 0.000 0.264 63 M C 1.814 178.024 176.300 -0.150 0.000 1.063 63 M CA 1.167 56.407 55.300 -0.099 0.000 1.119 63 M CB -0.346 32.181 32.600 -0.122 0.000 1.377 63 M HN 0.211 nan 8.290 nan 0.000 0.415 64 L N -1.081 119.991 121.223 -0.252 0.000 1.989 64 L HA -0.217 4.129 4.340 0.011 0.000 0.211 64 L C 1.980 178.663 176.870 -0.311 0.000 1.071 64 L CA 1.897 56.517 54.840 -0.366 0.000 0.749 64 L CB -0.491 41.230 42.059 -0.564 0.000 0.890 64 L HN 0.460 nan 8.230 nan 0.000 0.431 65 W N -0.783 120.412 121.300 -0.175 0.000 2.363 65 W HA -0.196 4.470 4.660 0.009 0.000 0.296 65 W C 3.072 179.528 176.519 -0.105 0.000 1.212 65 W CA 0.957 58.200 57.345 -0.170 0.000 1.260 65 W CB -0.444 28.856 29.460 -0.267 0.000 1.131 65 W HN 0.221 nan 8.180 nan 0.000 0.530 66 S N 0.484 116.252 115.700 0.113 0.000 2.356 66 S HA -0.164 4.312 4.470 0.011 0.000 0.223 66 S C 2.089 176.704 174.600 0.024 0.000 1.032 66 S CA 1.082 59.321 58.200 0.064 0.000 1.005 66 S CB -0.180 63.043 63.200 0.038 0.000 0.867 66 S HN 0.060 nan 8.310 nan 0.000 0.449 67 R N 0.506 120.986 120.500 -0.034 0.000 2.120 67 R HA 0.025 4.371 4.340 0.011 0.000 0.234 67 R C 2.350 178.625 176.300 -0.041 0.000 1.123 67 R CA 1.298 57.360 56.100 -0.062 0.000 0.975 67 R CB -0.837 29.389 30.300 -0.124 0.000 0.866 67 R HN 0.553 nan 8.270 nan 0.000 0.446 68 M N -0.207 119.378 119.600 -0.025 0.000 2.193 68 M HA -0.056 4.431 4.480 0.011 0.000 0.265 68 M C 1.441 177.784 176.300 0.070 0.000 1.071 68 M CA 1.596 56.897 55.300 0.002 0.000 1.140 68 M CB 0.290 32.909 32.600 0.030 0.000 1.369 68 M HN 0.044 nan 8.290 nan 0.000 0.423 69 L N -1.405 119.886 121.223 0.113 0.000 2.717 69 L HA 0.229 4.576 4.340 0.011 0.000 0.239 69 L C 0.404 177.346 176.870 0.119 0.000 1.086 69 L CA -0.079 54.843 54.840 0.137 0.000 0.897 69 L CB 0.383 42.536 42.059 0.157 0.000 1.214 69 L HN -0.039 nan 8.230 nan 0.000 0.508 70 K N 1.523 121.981 120.400 0.097 0.000 2.211 70 K HA 0.131 4.457 4.320 0.011 0.000 0.275 70 K C -0.743 175.908 176.600 0.085 0.000 1.024 70 K CA -0.442 55.896 56.287 0.085 0.000 0.887 70 K CB 0.925 33.468 32.500 0.071 0.000 1.084 70 K HN 0.002 nan 8.250 nan 0.000 0.463 71 D N 2.675 123.129 120.400 0.091 0.000 2.735 71 D HA -0.172 4.475 4.640 0.011 0.000 0.235 71 D C 0.267 176.636 176.300 0.114 0.000 1.175 71 D CA 0.886 54.942 54.000 0.093 0.000 0.683 71 D CB -0.685 40.159 40.800 0.074 0.000 1.008 71 D HN 0.706 nan 8.370 nan 0.000 0.416 72 N N -0.843 117.951 118.700 0.157 0.000 2.205 72 N HA -0.023 4.724 4.740 0.011 0.000 0.201 72 N C 1.025 176.728 175.510 0.323 0.000 1.128 72 N CA -0.215 52.957 53.050 0.203 0.000 0.867 72 N CB 0.265 38.876 38.487 0.206 0.000 0.996 72 N HN 0.130 nan 8.380 nan 0.000 0.503 73 K N 0.485 121.043 120.400 0.262 0.000 2.432 73 K HA 0.118 4.444 4.320 0.011 0.000 0.196 73 K C 0.733 177.536 176.600 0.338 0.000 1.038 73 K CA 0.586 57.024 56.287 0.251 0.000 0.986 73 K CB 0.272 32.848 32.500 0.127 0.000 0.782 73 K HN 0.277 nan 8.250 nan 0.000 0.485 74 K N -0.159 120.428 120.400 0.313 0.000 2.373 74 K HA 0.124 4.450 4.320 0.011 0.000 0.200 74 K C 0.112 176.904 176.600 0.320 0.000 1.054 74 K CA 0.010 56.524 56.287 0.379 0.000 1.065 74 K CB 0.677 33.316 32.500 0.232 0.000 0.886 74 K HN 0.014 nan 8.250 nan 0.000 0.546 75 N N 1.550 120.361 118.700 0.186 0.000 2.918 75 N HA 0.028 4.775 4.740 0.011 0.000 0.270 75 N C 0.404 175.851 175.510 -0.106 0.000 1.536 75 N CA -0.201 52.844 53.050 -0.009 0.000 0.877 75 N CB 0.520 38.996 38.487 -0.019 0.000 1.190 75 N HN 0.317 nan 8.380 nan 0.000 0.492 76 W N 2.257 123.310 121.300 -0.411 0.000 2.358 76 W HA -0.052 4.615 4.660 0.012 0.000 0.303 76 W C 1.067 177.427 176.519 -0.265 0.000 1.208 76 W CA 0.525 57.643 57.345 -0.378 0.000 1.274 76 W CB -0.482 28.571 29.460 -0.678 0.000 1.138 76 W HN 0.216 nan 8.180 nan 0.000 0.515 77 R N 0.682 120.298 120.500 -1.475 0.000 2.105 77 R HA -0.164 4.182 4.340 0.011 0.000 0.239 77 R C 2.595 178.563 176.300 -0.552 0.000 1.135 77 R CA 1.909 57.238 56.100 -1.285 0.000 0.967 77 R CB -0.645 28.957 30.300 -1.163 0.000 0.861 77 R HN 0.223 nan 8.270 nan 0.000 0.442 78 R N 0.808 121.070 120.500 -0.397 0.000 2.096 78 R HA -0.157 4.190 4.340 0.011 0.000 0.240 78 R C 2.060 178.237 176.300 -0.205 0.000 1.139 78 R CA 1.819 57.773 56.100 -0.244 0.000 0.952 78 R CB -0.210 29.989 30.300 -0.168 0.000 0.854 78 R HN 0.063 nan 8.270 nan 0.000 0.436 79 V N 0.061 119.858 119.914 -0.194 0.000 2.307 79 V HA -0.238 3.888 4.120 0.011 0.000 0.245 79 V C 2.048 178.065 176.094 -0.128 0.000 1.045 79 V CA 1.800 63.996 62.300 -0.173 0.000 1.024 79 V CB -0.846 30.799 31.823 -0.297 0.000 0.651 79 V HN 0.365 nan 8.190 nan 0.000 0.449 80 Y N 1.292 121.448 120.300 -0.239 0.000 2.128 80 Y HA -0.257 4.300 4.550 0.011 0.000 0.284 80 Y C 2.530 178.316 175.900 -0.189 0.000 1.154 80 Y CA 1.847 59.847 58.100 -0.167 0.000 1.149 80 Y CB -0.274 38.107 38.460 -0.132 0.000 0.976 80 Y HN 0.167 nan 8.280 nan 0.000 0.505 81 K N -0.497 119.765 120.400 -0.231 0.000 2.148 81 K HA -0.139 4.188 4.320 0.011 0.000 0.204 81 K C 2.354 178.786 176.600 -0.280 0.000 1.050 81 K CA 1.444 57.558 56.287 -0.289 0.000 0.942 81 K CB -0.276 32.079 32.500 -0.241 0.000 0.724 81 K HN 0.447 nan 8.250 nan 0.000 0.446 82 S N 1.073 116.627 115.700 -0.244 0.000 2.402 82 S HA -0.082 4.395 4.470 0.011 0.000 0.229 82 S C 2.003 176.449 174.600 -0.258 0.000 1.021 82 S CA 0.722 58.776 58.200 -0.244 0.000 0.974 82 S CB -0.419 62.652 63.200 -0.216 0.000 0.800 82 S HN 0.174 nan 8.310 nan 0.000 0.484 83 L N 0.606 121.680 121.223 -0.249 0.000 2.056 83 L HA 0.039 4.385 4.340 0.011 0.000 0.207 83 L C 2.651 179.362 176.870 -0.264 0.000 1.078 83 L CA 1.050 55.753 54.840 -0.228 0.000 0.749 83 L CB -0.609 41.335 42.059 -0.192 0.000 0.901 83 L HN 0.299 nan 8.230 nan 0.000 0.433 84 L N -0.627 120.367 121.223 -0.382 0.000 2.083 84 L HA -0.243 4.104 4.340 0.011 0.000 0.209 84 L C 2.548 179.302 176.870 -0.193 0.000 1.083 84 L CA 0.811 55.455 54.840 -0.326 0.000 0.752 84 L CB -0.465 41.343 42.059 -0.419 0.000 0.899 84 L HN 0.268 nan 8.230 nan 0.000 0.433 85 L N -0.308 120.789 121.223 -0.211 0.000 2.027 85 L HA -0.178 4.168 4.340 0.011 0.000 0.206 85 L C 2.281 179.086 176.870 -0.108 0.000 1.074 85 L CA 1.550 56.294 54.840 -0.159 0.000 0.745 85 L CB -0.539 41.397 42.059 -0.204 0.000 0.898 85 L HN 0.110 nan 8.230 nan 0.000 0.433 86 L N 0.128 121.245 121.223 -0.176 0.000 2.083 86 L HA -0.084 4.262 4.340 0.011 0.000 0.209 86 L C 2.489 179.330 176.870 -0.050 0.000 1.083 86 L CA 2.077 56.814 54.840 -0.171 0.000 0.752 86 L CB -1.142 40.757 42.059 -0.265 0.000 0.899 86 L HN 0.306 nan 8.230 nan 0.000 0.433 87 A N -1.476 121.328 122.820 -0.027 0.000 1.902 87 A HA -0.290 4.037 4.320 0.011 0.000 0.217 87 A C 2.314 179.943 177.584 0.075 0.000 1.181 87 A CA 1.809 53.872 52.037 0.044 0.000 0.623 87 A CB -1.193 17.801 19.000 -0.010 0.000 0.818 87 A HN 0.630 nan 8.150 nan 0.000 0.443 88 Y N 0.420 120.685 120.300 -0.059 0.000 2.181 88 Y HA -0.136 4.420 4.550 0.010 0.000 0.288 88 Y C 1.970 177.862 175.900 -0.013 0.000 1.146 88 Y CA 1.866 59.941 58.100 -0.041 0.000 1.164 88 Y CB -0.136 38.281 38.460 -0.072 0.000 0.982 88 Y HN 0.225 nan 8.280 nan 0.000 0.515 89 L N -0.572 120.732 121.223 0.135 0.000 2.109 89 L HA -0.188 4.159 4.340 0.011 0.000 0.207 89 L C 2.264 179.133 176.870 -0.002 0.000 1.086 89 L CA 1.023 55.899 54.840 0.059 0.000 0.760 89 L CB -0.474 41.595 42.059 0.017 0.000 0.910 89 L HN 0.260 nan 8.230 nan 0.000 0.437 90 I N -0.367 120.212 120.570 0.015 0.000 2.361 90 I HA -0.264 3.912 4.170 0.011 0.000 0.251 90 I C 2.655 178.786 176.117 0.022 0.000 1.133 90 I CA 1.274 62.581 61.300 0.013 0.000 1.413 90 I CB -0.213 37.807 38.000 0.033 0.000 1.073 90 I HN 0.233 nan 8.210 nan 0.000 0.424 91 R N 0.138 120.664 120.500 0.042 0.000 2.112 91 R HA 0.043 4.389 4.340 0.011 0.000 0.216 91 R C 1.494 177.748 176.300 -0.077 0.000 1.080 91 R CA 0.843 56.954 56.100 0.018 0.000 0.996 91 R CB 0.014 30.302 30.300 -0.021 0.000 0.902 91 R HN 0.369 nan 8.270 nan 0.000 0.449 92 N N -0.553 118.052 118.700 -0.159 0.000 2.210 92 N HA 0.069 4.815 4.740 0.011 0.000 0.203 92 N C 0.532 176.084 175.510 0.070 0.000 1.175 92 N CA 0.243 53.212 53.050 -0.136 0.000 0.894 92 N CB 1.286 39.493 38.487 -0.467 0.000 1.041 92 N HN 0.084 nan 8.380 nan 0.000 0.506 93 G N 0.284 109.091 108.800 0.010 0.000 2.532 93 G HA2 0.246 4.213 3.960 0.011 0.000 0.291 93 G HA3 0.246 4.213 3.960 0.011 0.000 0.291 93 G C -0.135 174.519 174.900 -0.409 0.000 1.349 93 G CA -0.207 44.829 45.100 -0.106 0.000 1.038 93 G HN 0.056 nan 8.290 nan 0.000 0.518 94 S N -1.386 113.722 115.700 -0.987 0.000 2.559 94 S HA -0.052 4.424 4.470 0.011 0.000 0.282 94 S C 1.489 175.866 174.600 -0.371 0.000 1.336 94 S CA 0.363 57.989 58.200 -0.956 0.000 1.037 94 S CB 0.857 63.525 63.200 -0.888 0.000 0.853 94 S HN 0.603 nan 8.310 nan 0.000 0.523 95 E N 2.743 122.804 120.200 -0.232 0.000 2.209 95 E HA -0.130 4.226 4.350 0.011 0.000 0.196 95 E C 2.039 178.538 176.600 -0.168 0.000 0.993 95 E CA 1.524 57.841 56.400 -0.137 0.000 0.819 95 E CB -0.057 29.595 29.700 -0.081 0.000 0.745 95 E HN 0.701 nan 8.360 nan 0.000 0.477 96 R N -0.678 119.629 120.500 -0.323 0.000 2.152 96 R HA -0.089 4.257 4.340 0.011 0.000 0.232 96 R C 2.230 178.507 176.300 -0.038 0.000 1.117 96 R CA 1.159 57.019 56.100 -0.400 0.000 0.981 96 R CB -0.253 29.365 30.300 -1.135 0.000 0.870 96 R HN 0.114 nan 8.270 nan 0.000 0.451 97 V N 0.413 120.355 119.914 0.047 0.000 2.343 97 V HA -0.226 3.901 4.120 0.011 0.000 0.247 97 V C 2.312 178.486 176.094 0.134 0.000 1.051 97 V CA 1.635 64.065 62.300 0.217 0.000 1.036 97 V CB -0.372 31.508 31.823 0.095 0.000 0.654 97 V HN 0.118 nan 8.190 nan 0.000 0.451 98 V N 0.044 119.978 119.914 0.033 0.000 2.287 98 V HA -0.288 3.839 4.120 0.011 0.000 0.248 98 V C 2.564 178.688 176.094 0.050 0.000 1.053 98 V CA 2.684 64.986 62.300 0.003 0.000 1.027 98 V CB -1.206 30.583 31.823 -0.058 0.000 0.646 98 V HN 0.613 nan 8.190 nan 0.000 0.447 99 T N -0.761 113.829 114.554 0.059 0.000 2.746 99 T HA -0.206 4.150 4.350 0.011 0.000 0.267 99 T C 2.146 176.941 174.700 0.158 0.000 1.039 99 T CA 1.832 63.977 62.100 0.074 0.000 1.142 99 T CB -0.324 68.575 68.868 0.051 0.000 0.866 99 T HN 0.488 nan 8.240 nan 0.000 0.444 100 S N 0.993 116.864 115.700 0.285 0.000 2.348 100 S HA -0.105 4.372 4.470 0.011 0.000 0.221 100 S C 2.453 177.367 174.600 0.524 0.000 1.033 100 S CA 1.396 59.872 58.200 0.461 0.000 1.010 100 S CB -0.642 62.905 63.200 0.578 0.000 0.891 100 S HN 0.522 nan 8.310 nan 0.000 0.442 101 A N 1.695 124.785 122.820 0.450 0.000 1.908 101 A HA -0.130 4.197 4.320 0.011 0.000 0.218 101 A C 2.264 179.965 177.584 0.195 0.000 1.181 101 A CA 1.575 53.869 52.037 0.428 0.000 0.627 101 A CB -0.625 18.522 19.000 0.244 0.000 0.818 101 A HN 0.617 nan 8.150 nan 0.000 0.445 102 R N -0.417 120.142 120.500 0.098 0.000 2.092 102 R HA -0.075 4.271 4.340 0.011 0.000 0.231 102 R C 1.825 178.100 176.300 -0.043 0.000 1.119 102 R CA 1.336 57.435 56.100 -0.001 0.000 0.970 102 R CB -0.266 30.026 30.300 -0.013 0.000 0.864 102 R HN 0.653 nan 8.270 nan 0.000 0.440 103 E N -0.206 119.971 120.200 -0.038 0.000 2.347 103 E HA -0.101 4.255 4.350 0.011 0.000 0.196 103 E C 0.690 177.053 176.600 -0.395 0.000 1.008 103 E CA 0.698 56.990 56.400 -0.180 0.000 0.852 103 E CB 0.148 29.733 29.700 -0.193 0.000 0.783 103 E HN 0.551 nan 8.360 nan 0.000 0.505 104 H N -0.393 118.540 119.070 -0.227 0.000 2.486 104 H HA 0.124 4.687 4.556 0.010 0.000 0.284 104 H C 1.519 176.673 175.328 -0.290 0.000 1.103 104 H CA -0.222 55.574 56.048 -0.420 0.000 1.089 104 H CB 0.480 29.582 29.762 -1.100 0.000 1.603 104 H HN 0.081 nan 8.280 nan 0.000 0.557 105 I N 0.411 120.886 120.570 -0.158 0.000 2.335 105 I HA -0.288 3.888 4.170 0.011 0.000 0.251 105 I C 1.477 177.379 176.117 -0.358 0.000 1.129 105 I CA 1.596 62.739 61.300 -0.262 0.000 1.402 105 I CB -0.158 37.607 38.000 -0.392 0.000 1.069 105 I HN 0.156 nan 8.210 nan 0.000 0.424 106 Y N -0.282 120.007 120.300 -0.018 0.000 2.420 106 Y HA -0.102 4.454 4.550 0.010 0.000 0.292 106 Y C 2.237 178.138 175.900 0.002 0.000 1.119 106 Y CA 0.593 58.689 58.100 -0.006 0.000 1.229 106 Y CB -0.370 38.078 38.460 -0.020 0.000 1.026 106 Y HN 0.147 nan 8.280 nan 0.000 0.554 107 D N 0.445 120.891 120.400 0.077 0.000 2.117 107 D HA -0.169 4.477 4.640 0.011 0.000 0.197 107 D C 2.153 178.507 176.300 0.090 0.000 0.987 107 D CA 1.164 55.193 54.000 0.049 0.000 0.829 107 D CB -0.342 40.422 40.800 -0.060 0.000 0.961 107 D HN 0.317 nan 8.370 nan 0.000 0.460 108 L N 0.495 121.768 121.223 0.083 0.000 2.017 108 L HA -0.131 4.215 4.340 0.011 0.000 0.208 108 L C 2.578 179.515 176.870 0.112 0.000 1.073 108 L CA 1.126 56.048 54.840 0.137 0.000 0.745 108 L CB -0.213 41.931 42.059 0.143 0.000 0.894 108 L HN -0.044 nan 8.230 nan 0.000 0.432 109 R N -0.226 120.326 120.500 0.086 0.000 2.193 109 R HA -0.133 4.214 4.340 0.011 0.000 0.229 109 R C 2.404 178.787 176.300 0.137 0.000 1.110 109 R CA 1.447 57.613 56.100 0.111 0.000 0.988 109 R CB -0.445 29.936 30.300 0.134 0.000 0.871 109 R HN 0.488 nan 8.270 nan 0.000 0.458 110 S N 0.583 116.368 115.700 0.143 0.000 2.469 110 S HA -0.050 4.426 4.470 0.011 0.000 0.238 110 S C 1.752 176.451 174.600 0.165 0.000 0.998 110 S CA 0.747 59.032 58.200 0.141 0.000 0.957 110 S CB -0.151 63.127 63.200 0.129 0.000 0.764 110 S HN 0.282 nan 8.310 nan 0.000 0.514 111 L N 0.553 121.881 121.223 0.174 0.000 2.592 111 L HA 0.267 4.613 4.340 0.011 0.000 0.227 111 L C 2.169 179.164 176.870 0.209 0.000 1.127 111 L CA 0.285 55.254 54.840 0.215 0.000 0.884 111 L CB -0.249 41.904 42.059 0.158 0.000 1.065 111 L HN 0.326 nan 8.230 nan 0.000 0.457 112 E N 0.377 120.675 120.200 0.163 0.000 2.409 112 E HA -0.082 4.274 4.350 0.011 0.000 0.198 112 E C 0.774 177.461 176.600 0.146 0.000 1.024 112 E CA 0.506 56.991 56.400 0.141 0.000 0.861 112 E CB 0.130 29.897 29.700 0.113 0.000 0.788 112 E HN 0.471 nan 8.360 nan 0.000 0.521 113 N N 0.111 118.908 118.700 0.162 0.000 2.282 113 N HA -0.009 4.738 4.740 0.011 0.000 0.240 113 N C -0.799 174.826 175.510 0.191 0.000 1.182 113 N CA -0.145 52.994 53.050 0.148 0.000 0.874 113 N CB 0.499 39.046 38.487 0.100 0.000 1.126 113 N HN 0.126 nan 8.380 nan 0.000 0.516 114 Y N 2.008 122.382 120.300 0.123 0.000 2.717 114 Y HA -0.112 4.444 4.550 0.011 0.000 0.330 114 Y C 0.221 176.224 175.900 0.172 0.000 1.217 114 Y CA 0.382 58.572 58.100 0.151 0.000 1.506 114 Y CB 0.105 38.654 38.460 0.149 0.000 1.268 114 Y HN 0.173 nan 8.280 nan 0.000 0.561 115 H N 6.762 125.603 119.070 -0.382 0.000 2.481 115 H HA 0.472 5.034 4.556 0.011 0.000 0.333 115 H C -1.989 173.227 175.328 -0.186 0.000 1.066 115 H CA -0.889 55.036 56.048 -0.204 0.000 1.209 115 H CB 0.656 30.316 29.762 -0.170 0.000 1.445 115 H HN 0.615 nan 8.280 nan 0.000 0.488 116 F N 5.081 124.589 119.950 -0.737 0.000 2.670 116 F HA 0.405 4.939 4.527 0.011 0.000 0.332 116 F C -1.983 173.481 175.800 -0.560 0.000 1.179 116 F CA -0.673 56.997 58.000 -0.551 0.000 1.076 116 F CB 1.231 40.151 39.000 -0.133 0.000 1.322 116 F HN 0.393 nan 8.300 nan 0.000 0.515 117 V N 5.224 124.675 119.914 -0.773 0.000 2.444 117 V HA 0.304 4.430 4.120 0.011 0.000 0.294 117 V C -0.549 175.250 176.094 -0.491 0.000 1.022 117 V CA -0.740 61.289 62.300 -0.453 0.000 0.850 117 V CB 1.576 33.206 31.823 -0.323 0.000 0.992 117 V HN 0.740 nan 8.190 nan 0.000 0.426 118 D N 3.989 124.278 120.400 -0.186 0.000 2.393 118 D HA 0.129 4.775 4.640 0.011 0.000 0.246 118 D C 0.130 176.297 176.300 -0.221 0.000 1.275 118 D CA -0.490 53.462 54.000 -0.080 0.000 0.979 118 D CB 0.566 41.392 40.800 0.043 0.000 1.101 118 D HN 0.381 nan 8.370 nan 0.000 0.505 119 E N -0.350 119.688 120.200 -0.270 0.000 2.383 119 E HA 0.005 4.361 4.350 0.011 0.000 0.264 119 E C 0.462 176.616 176.600 -0.743 0.000 1.050 119 E CA 0.029 56.213 56.400 -0.359 0.000 0.896 119 E CB 0.007 29.556 29.700 -0.252 0.000 0.982 119 E HN 0.784 nan 8.360 nan 0.000 0.424 120 H N -0.137 118.931 119.070 -0.003 0.000 2.921 120 H HA -0.246 4.317 4.556 0.011 0.000 0.281 120 H C 0.800 176.117 175.328 -0.018 0.000 1.165 120 H CA 0.775 56.819 56.048 -0.006 0.000 1.151 120 H CB -2.115 27.649 29.762 0.004 0.000 1.311 120 H HN 0.895 nan 8.280 nan 0.000 0.361 121 G N 0.425 109.193 108.800 -0.054 0.000 2.147 121 G HA2 -0.360 3.607 3.960 0.011 0.000 0.244 121 G HA3 -0.360 3.607 3.960 0.011 0.000 0.244 121 G C 0.088 174.956 174.900 -0.054 0.000 1.005 121 G CA 0.702 45.772 45.100 -0.050 0.000 0.713 121 G HN 0.912 nan 8.290 nan 0.000 0.515 122 K N 0.803 121.163 120.400 -0.066 0.000 2.258 122 K HA 0.415 4.742 4.320 0.011 0.000 0.284 122 K C -0.045 176.468 176.600 -0.145 0.000 1.051 122 K CA -0.644 55.595 56.287 -0.080 0.000 0.923 122 K CB 0.588 33.056 32.500 -0.053 0.000 1.046 122 K HN 0.030 nan 8.250 nan 0.000 0.474 123 D N 4.141 124.455 120.400 -0.144 0.000 2.346 123 D HA -0.032 4.615 4.640 0.011 0.000 0.267 123 D C 0.148 176.287 176.300 -0.268 0.000 1.320 123 D CA 0.365 54.256 54.000 -0.182 0.000 0.951 123 D CB 0.951 41.679 40.800 -0.119 0.000 1.079 123 D HN 0.519 nan 8.370 nan 0.000 0.509 124 Q N 2.595 122.154 119.800 -0.401 0.000 2.402 124 Q HA 0.091 4.437 4.340 0.011 0.000 0.206 124 Q C 1.941 177.573 176.000 -0.614 0.000 0.919 124 Q CA 0.497 55.802 55.803 -0.830 0.000 0.923 124 Q CB 0.325 27.986 28.738 -1.796 0.000 1.048 124 Q HN 0.670 nan 8.270 nan 0.000 0.515 125 G N 1.550 110.218 108.800 -0.221 0.000 2.450 125 G HA2 -0.256 3.711 3.960 0.011 0.000 0.220 125 G HA3 -0.256 3.711 3.960 0.011 0.000 0.220 125 G C 1.486 176.416 174.900 0.051 0.000 1.130 125 G CA 0.474 45.632 45.100 0.096 0.000 0.760 125 G HN 0.380 nan 8.290 nan 0.000 0.557 126 I N 0.650 121.185 120.570 -0.058 0.000 2.335 126 I HA -0.196 3.980 4.170 0.011 0.000 0.251 126 I C 2.281 178.378 176.117 -0.032 0.000 1.129 126 I CA 1.064 62.347 61.300 -0.029 0.000 1.402 126 I CB -0.058 37.910 38.000 -0.053 0.000 1.069 126 I HN 0.074 nan 8.210 nan 0.000 0.424 127 N N 0.940 119.561 118.700 -0.131 0.000 2.120 127 N HA -0.167 4.579 4.740 0.011 0.000 0.188 127 N C 1.808 177.374 175.510 0.094 0.000 1.024 127 N CA 1.413 54.376 53.050 -0.145 0.000 0.852 127 N CB -0.242 37.936 38.487 -0.514 0.000 1.003 127 N HN 0.315 nan 8.380 nan 0.000 0.424 128 I N 1.853 122.502 120.570 0.132 0.000 2.142 128 I HA -0.193 3.984 4.170 0.011 0.000 0.240 128 I C 2.301 178.513 176.117 0.158 0.000 1.078 128 I CA 1.059 62.476 61.300 0.194 0.000 1.343 128 I CB -1.079 36.928 38.000 0.012 0.000 1.046 128 I HN 0.123 nan 8.210 nan 0.000 0.405 129 R N 0.405 120.993 120.500 0.146 0.000 2.083 129 R HA -0.206 4.140 4.340 0.011 0.000 0.237 129 R C 2.235 178.602 176.300 0.111 0.000 1.137 129 R CA 1.502 57.682 56.100 0.133 0.000 0.951 129 R CB -0.460 29.915 30.300 0.125 0.000 0.851 129 R HN 0.551 nan 8.270 nan 0.000 0.434 130 Q N 0.419 120.280 119.800 0.102 0.000 2.079 130 Q HA -0.171 4.175 4.340 0.011 0.000 0.200 130 Q C 2.108 178.172 176.000 0.106 0.000 0.974 130 Q CA 1.265 57.122 55.803 0.090 0.000 0.840 130 Q CB -0.092 28.691 28.738 0.074 0.000 0.898 130 Q HN 0.049 nan 8.270 nan 0.000 0.430 131 K N 0.910 121.403 120.400 0.155 0.000 2.057 131 K HA -0.120 4.206 4.320 0.011 0.000 0.207 131 K C 1.826 178.476 176.600 0.083 0.000 1.049 131 K CA 0.987 57.355 56.287 0.135 0.000 0.931 131 K CB -0.623 32.000 32.500 0.204 0.000 0.714 131 K HN 0.077 nan 8.250 nan 0.000 0.440 132 V N 0.705 120.676 119.914 0.095 0.000 2.427 132 V HA -0.210 3.916 4.120 0.011 0.000 0.248 132 V C 1.768 177.911 176.094 0.082 0.000 1.051 132 V CA 1.821 64.171 62.300 0.083 0.000 1.048 132 V CB -0.260 31.619 31.823 0.093 0.000 0.666 132 V HN 0.371 nan 8.190 nan 0.000 0.456 133 K N -0.239 120.210 120.400 0.082 0.000 2.032 133 K HA -0.174 4.153 4.320 0.011 0.000 0.209 133 K C 2.084 178.726 176.600 0.071 0.000 1.048 133 K CA 1.851 58.182 56.287 0.073 0.000 0.927 133 K CB -0.252 32.289 32.500 0.069 0.000 0.712 133 K HN 0.532 nan 8.250 nan 0.000 0.441 134 E N 0.919 121.159 120.200 0.066 0.000 2.058 134 E HA -0.229 4.127 4.350 0.011 0.000 0.194 134 E C 2.092 178.751 176.600 0.097 0.000 0.997 134 E CA 1.006 57.441 56.400 0.059 0.000 0.801 134 E CB -0.333 29.384 29.700 0.028 0.000 0.746 134 E HN 0.144 nan 8.360 nan 0.000 0.450 135 L N 1.114 122.397 121.223 0.101 0.000 2.027 135 L HA -0.116 4.231 4.340 0.011 0.000 0.206 135 L C 2.452 179.411 176.870 0.148 0.000 1.074 135 L CA 1.201 56.132 54.840 0.151 0.000 0.745 135 L CB -0.715 41.403 42.059 0.099 0.000 0.898 135 L HN -0.093 nan 8.230 nan 0.000 0.433 136 V N -0.358 119.613 119.914 0.095 0.000 2.332 136 V HA -0.324 3.802 4.120 0.011 0.000 0.248 136 V C 2.536 178.662 176.094 0.054 0.000 1.055 136 V CA 1.997 64.329 62.300 0.052 0.000 1.038 136 V CB -0.504 31.336 31.823 0.029 0.000 0.651 136 V HN 0.494 nan 8.190 nan 0.000 0.450 137 E N -0.968 119.283 120.200 0.086 0.000 2.077 137 E HA -0.216 4.140 4.350 0.011 0.000 0.193 137 E C 2.022 178.709 176.600 0.146 0.000 0.989 137 E CA 1.414 57.870 56.400 0.093 0.000 0.800 137 E CB -0.192 29.561 29.700 0.088 0.000 0.746 137 E HN 0.588 nan 8.360 nan 0.000 0.452 138 F N 1.229 121.179 119.950 0.000 0.000 2.113 138 F HA -0.073 4.461 4.527 0.011 0.000 0.297 138 F C 2.091 177.889 175.800 -0.003 0.000 1.103 138 F CA 1.372 59.370 58.000 -0.003 0.000 1.248 138 F CB -0.623 38.373 39.000 -0.007 0.000 0.999 138 F HN -0.053 nan 8.300 nan 0.000 0.475 139 A N -0.437 122.324 122.820 -0.098 0.000 2.067 139 A HA -0.169 4.157 4.320 0.011 0.000 0.219 139 A C 2.017 179.520 177.584 -0.135 0.000 1.158 139 A CA 1.490 53.410 52.037 -0.194 0.000 0.661 139 A CB -0.674 18.282 19.000 -0.072 0.000 0.801 139 A HN 0.624 nan 8.150 nan 0.000 0.452 140 Q N -0.931 118.828 119.800 -0.069 0.000 2.360 140 Q HA 0.015 4.361 4.340 0.011 0.000 0.202 140 Q C -0.381 175.598 176.000 -0.036 0.000 0.915 140 Q CA 0.076 55.849 55.803 -0.050 0.000 0.943 140 Q CB 0.373 29.093 28.738 -0.029 0.000 1.064 140 Q HN 0.475 nan 8.270 nan 0.000 0.511 141 D N 0.773 121.148 120.400 -0.041 0.000 2.493 141 D HA 0.029 4.675 4.640 0.011 0.000 0.235 141 D C 0.061 176.330 176.300 -0.052 0.000 1.117 141 D CA -0.120 53.873 54.000 -0.012 0.000 0.930 141 D CB 0.586 41.419 40.800 0.055 0.000 1.010 141 D HN -0.038 nan 8.370 nan 0.000 0.514 142 D N 1.864 122.233 120.400 -0.052 0.000 2.144 142 D HA -0.190 4.456 4.640 0.011 0.000 0.199 142 D C 1.206 177.484 176.300 -0.037 0.000 0.984 142 D CA 0.868 54.831 54.000 -0.062 0.000 0.834 142 D CB 0.393 41.166 40.800 -0.044 0.000 0.955 142 D HN 0.557 nan 8.370 nan 0.000 0.465 143 D N 0.320 120.714 120.400 -0.010 0.000 2.092 143 D HA -0.186 4.460 4.640 0.011 0.000 0.193 143 D C 2.183 178.498 176.300 0.025 0.000 0.994 143 D CA 1.232 55.237 54.000 0.007 0.000 0.828 143 D CB 0.073 40.882 40.800 0.015 0.000 0.963 143 D HN 0.018 nan 8.370 nan 0.000 0.450 144 R N -0.328 120.201 120.500 0.049 0.000 2.062 144 R HA -0.024 4.323 4.340 0.011 0.000 0.229 144 R C 2.588 178.977 176.300 0.147 0.000 1.128 144 R CA 0.768 56.938 56.100 0.118 0.000 0.960 144 R CB -0.472 29.939 30.300 0.185 0.000 0.855 144 R HN 0.284 nan 8.270 nan 0.000 0.432 145 L N 1.070 122.295 121.223 0.003 0.000 1.990 145 L HA -0.279 4.067 4.340 0.011 0.000 0.213 145 L C 2.932 179.772 176.870 -0.049 0.000 1.072 145 L CA 1.715 56.442 54.840 -0.189 0.000 0.755 145 L CB -0.450 41.378 42.059 -0.385 0.000 0.889 145 L HN 0.317 nan 8.230 nan 0.000 0.432 146 R N -0.086 120.393 120.500 -0.035 0.000 2.083 146 R HA -0.207 4.139 4.340 0.011 0.000 0.237 146 R C 1.981 178.291 176.300 0.016 0.000 1.137 146 R CA 1.770 57.863 56.100 -0.013 0.000 0.951 146 R CB -0.342 29.950 30.300 -0.013 0.000 0.851 146 R HN 0.409 nan 8.270 nan 0.000 0.434 147 E N 0.698 120.919 120.200 0.034 0.000 2.072 147 E HA -0.141 4.216 4.350 0.011 0.000 0.191 147 E C 1.983 178.614 176.600 0.052 0.000 0.985 147 E CA 0.852 57.275 56.400 0.039 0.000 0.801 147 E CB -0.140 29.584 29.700 0.040 0.000 0.750 147 E HN 0.405 nan 8.360 nan 0.000 0.452 148 E N 0.610 120.866 120.200 0.094 0.000 2.058 148 E HA -0.176 4.181 4.350 0.011 0.000 0.194 148 E C 2.196 178.842 176.600 0.076 0.000 0.997 148 E CA 0.864 57.331 56.400 0.112 0.000 0.801 148 E CB -0.165 29.691 29.700 0.261 0.000 0.746 148 E HN 0.219 nan 8.360 nan 0.000 0.450 149 R N 0.722 121.262 120.500 0.068 0.000 2.075 149 R HA -0.071 4.275 4.340 0.011 0.000 0.232 149 R C 2.509 178.824 176.300 0.025 0.000 1.126 149 R CA 1.029 57.151 56.100 0.036 0.000 0.963 149 R CB -0.212 30.097 30.300 0.016 0.000 0.858 149 R HN 0.037 nan 8.270 nan 0.000 0.435 150 K N 1.503 121.916 120.400 0.022 0.000 2.032 150 K HA -0.198 4.129 4.320 0.011 0.000 0.209 150 K C 1.775 178.381 176.600 0.011 0.000 1.048 150 K CA 1.635 57.931 56.287 0.015 0.000 0.927 150 K CB 0.071 32.579 32.500 0.013 0.000 0.712 150 K HN 0.060 nan 8.250 nan 0.000 0.441 151 K N -0.185 120.223 120.400 0.013 0.000 2.097 151 K HA -0.085 4.241 4.320 0.011 0.000 0.205 151 K C 2.138 178.738 176.600 -0.001 0.000 1.050 151 K CA 1.080 57.371 56.287 0.006 0.000 0.938 151 K CB -0.101 32.403 32.500 0.007 0.000 0.718 151 K HN 0.198 nan 8.250 nan 0.000 0.442 152 A N 1.854 124.672 122.820 -0.003 0.000 1.933 152 A HA -0.176 4.151 4.320 0.011 0.000 0.218 152 A C 1.849 179.426 177.584 -0.011 0.000 1.175 152 A CA 1.402 53.428 52.037 -0.020 0.000 0.628 152 A CB -0.240 18.738 19.000 -0.038 0.000 0.814 152 A HN 0.172 nan 8.150 nan 0.000 0.444 153 K N -0.244 120.156 120.400 0.001 0.000 2.211 153 K HA -0.113 4.214 4.320 0.011 0.000 0.203 153 K C 1.847 178.441 176.600 -0.011 0.000 1.050 153 K CA 1.371 57.657 56.287 -0.001 0.000 0.945 153 K CB -0.072 32.432 32.500 0.006 0.000 0.732 153 K HN 0.501 nan 8.250 nan 0.000 0.451 154 K N 0.601 120.997 120.400 -0.007 0.000 1.997 154 K HA 0.003 4.329 4.320 0.011 0.000 0.212 154 K C 1.005 177.600 176.600 -0.008 0.000 1.033 154 K CA 0.334 56.617 56.287 -0.008 0.000 0.950 154 K CB -0.232 32.265 32.500 -0.005 0.000 0.751 154 K HN 0.086 nan 8.250 nan 0.000 0.444 155 N N 0.000 118.696 118.700 -0.006 0.000 1.763 155 N HA 0.000 4.746 4.740 0.011 0.000 0.220 155 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 155 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 155 N HN 0.000 nan 8.380 nan 0.000 0.667