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 2iqj_1_B DATA FIRST_RESID 10 DATA SEQUENCE DRYQAVLANL LLEEDNKFCA DCQSKGPRWA SWNIGVFICI RCAGIHRNLG DATA SEQUENCE VHISRVKSVN LDQWTQEQIQ CMQEMGNGKA NRLYEAYLPE TFRRPQIDPA DATA SEQUENCE VEGFIRDKYE KKKYMDRSLD INA 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.233 176.300 -0.111 0.000 2.045 10 D CA 0.000 53.965 54.000 -0.058 0.000 0.868 10 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 11 R N -0.061 120.341 120.500 -0.164 0.000 2.081 11 R HA -0.082 4.262 4.340 0.007 0.000 0.235 11 R C 1.110 177.095 176.300 -0.524 0.000 1.131 11 R CA 1.417 57.278 56.100 -0.398 0.000 0.960 11 R CB -0.613 29.353 30.300 -0.555 0.000 0.856 11 R HN 0.342 nan 8.270 nan 0.000 0.436 12 Y N -0.261 120.008 120.300 -0.051 0.000 2.682 12 Y HA 0.404 4.957 4.550 0.005 0.000 0.251 12 Y C 1.887 177.696 175.900 -0.152 0.000 1.172 12 Y CA -0.359 57.682 58.100 -0.100 0.000 1.186 12 Y CB -0.102 38.290 38.460 -0.113 0.000 1.216 12 Y HN 0.254 nan 8.280 nan 0.000 0.540 13 Q N 1.061 120.840 119.800 -0.036 0.000 2.061 13 Q HA -0.222 4.122 4.340 0.007 0.000 0.204 13 Q C 2.266 178.220 176.000 -0.076 0.000 0.984 13 Q CA 1.987 57.749 55.803 -0.069 0.000 0.846 13 Q CB 0.071 28.773 28.738 -0.060 0.000 0.902 13 Q HN 0.558 nan 8.270 nan 0.000 0.421 14 A N -0.222 122.564 122.820 -0.058 0.000 1.898 14 A HA -0.112 4.212 4.320 0.007 0.000 0.216 14 A C 2.215 179.768 177.584 -0.052 0.000 1.181 14 A CA 1.382 53.386 52.037 -0.054 0.000 0.620 14 A CB -0.720 18.253 19.000 -0.044 0.000 0.819 14 A HN 0.299 nan 8.150 nan 0.000 0.442 15 V N 0.157 120.054 119.914 -0.027 0.000 2.287 15 V HA -0.298 3.827 4.120 0.007 0.000 0.248 15 V C 2.581 178.628 176.094 -0.078 0.000 1.053 15 V CA 2.162 64.448 62.300 -0.024 0.000 1.027 15 V CB -0.821 31.022 31.823 0.033 0.000 0.646 15 V HN 0.568 nan 8.190 nan 0.000 0.447 16 L N -0.198 120.946 121.223 -0.131 0.000 2.093 16 L HA -0.135 4.210 4.340 0.007 0.000 0.208 16 L C 2.686 179.443 176.870 -0.189 0.000 1.085 16 L CA 1.445 56.168 54.840 -0.195 0.000 0.755 16 L CB -0.709 41.157 42.059 -0.321 0.000 0.904 16 L HN 0.362 nan 8.230 nan 0.000 0.435 17 A N 0.068 122.797 122.820 -0.153 0.000 1.902 17 A HA -0.208 4.117 4.320 0.007 0.000 0.217 17 A C 2.050 179.546 177.584 -0.146 0.000 1.181 17 A CA 1.800 53.748 52.037 -0.149 0.000 0.623 17 A CB -0.526 18.410 19.000 -0.108 0.000 0.818 17 A HN 0.424 nan 8.150 nan 0.000 0.443 18 N N 0.131 118.765 118.700 -0.110 0.000 2.166 18 N HA -0.086 4.658 4.740 0.007 0.000 0.186 18 N C 1.654 177.099 175.510 -0.108 0.000 1.019 18 N CA 1.216 54.212 53.050 -0.090 0.000 0.856 18 N CB -0.489 37.965 38.487 -0.055 0.000 0.993 18 N HN 0.505 nan 8.380 nan 0.000 0.426 19 L N 0.628 121.777 121.223 -0.124 0.000 2.079 19 L HA -0.102 4.242 4.340 0.007 0.000 0.210 19 L C 1.933 178.621 176.870 -0.304 0.000 1.081 19 L CA 0.824 55.584 54.840 -0.133 0.000 0.752 19 L CB -0.303 41.749 42.059 -0.011 0.000 0.896 19 L HN 0.121 nan 8.230 nan 0.000 0.433 20 L N -0.656 120.315 121.223 -0.419 0.000 2.552 20 L HA -0.115 4.230 4.340 0.007 0.000 0.227 20 L C 1.927 178.636 176.870 -0.268 0.000 1.146 20 L CA 0.322 54.881 54.840 -0.468 0.000 0.858 20 L CB -0.137 41.647 42.059 -0.460 0.000 0.969 20 L HN 0.298 nan 8.230 nan 0.000 0.451 21 L N -0.954 120.158 121.223 -0.185 0.000 2.509 21 L HA 0.053 4.397 4.340 0.007 0.000 0.222 21 L C 0.704 177.523 176.870 -0.085 0.000 1.123 21 L CA 0.020 54.787 54.840 -0.122 0.000 0.856 21 L CB -0.146 41.858 42.059 -0.091 0.000 0.985 21 L HN 0.197 nan 8.230 nan 0.000 0.456 22 E N 1.024 121.175 120.200 -0.081 0.000 2.376 22 E HA -0.046 4.308 4.350 0.007 0.000 0.266 22 E C 0.559 177.155 176.600 -0.008 0.000 1.009 22 E CA -0.366 56.019 56.400 -0.026 0.000 0.902 22 E CB 0.804 30.505 29.700 0.002 0.000 0.972 22 E HN 0.128 nan 8.360 nan 0.000 0.439 23 E N 2.884 123.105 120.200 0.035 0.000 2.070 23 E HA -0.228 4.126 4.350 0.007 0.000 0.197 23 E C 1.070 177.775 176.600 0.175 0.000 1.004 23 E CA 1.269 57.723 56.400 0.089 0.000 0.805 23 E CB -0.023 29.741 29.700 0.105 0.000 0.744 23 E HN 0.533 nan 8.360 nan 0.000 0.451 24 D N 0.768 121.263 120.400 0.160 0.000 2.218 24 D HA -0.103 4.541 4.640 0.007 0.000 0.204 24 D C 1.152 177.587 176.300 0.224 0.000 0.976 24 D CA 0.642 54.770 54.000 0.214 0.000 0.853 24 D CB -0.207 40.691 40.800 0.165 0.000 0.939 24 D HN 0.123 nan 8.370 nan 0.000 0.481 25 N N 0.569 119.334 118.700 0.108 0.000 2.398 25 N HA 0.004 4.748 4.740 0.007 0.000 0.188 25 N C 1.086 176.522 175.510 -0.124 0.000 1.122 25 N CA 0.127 53.190 53.050 0.021 0.000 0.866 25 N CB 0.302 38.698 38.487 -0.151 0.000 0.970 25 N HN 0.259 nan 8.380 nan 0.000 0.462 26 K N -0.177 120.116 120.400 -0.177 0.000 2.525 26 K HA 0.091 4.415 4.320 0.007 0.000 0.192 26 K C -0.439 175.650 176.600 -0.852 0.000 1.029 26 K CA 0.558 56.525 56.287 -0.534 0.000 1.029 26 K CB 0.181 32.264 32.500 -0.695 0.000 0.814 26 K HN 0.037 nan 8.250 nan 0.000 0.503 27 F N -0.844 119.135 119.950 0.047 0.000 2.578 27 F HA 0.199 4.731 4.527 0.009 0.000 0.311 27 F C 0.132 176.000 175.800 0.113 0.000 1.094 27 F CA -1.579 56.465 58.000 0.073 0.000 0.923 27 F CB 0.658 39.699 39.000 0.068 0.000 1.230 27 F HN -0.200 nan 8.300 nan 0.000 0.450 28 C N 2.559 122.033 119.300 0.291 0.000 2.596 28 C HA 0.386 4.850 4.460 0.007 0.000 0.414 28 C C 1.809 176.957 174.990 0.263 0.000 1.396 28 C CA 0.304 59.471 59.018 0.249 0.000 1.698 28 C CB -0.739 27.127 27.740 0.211 0.000 2.572 28 C HN 1.016 nan 8.230 nan 0.000 0.604 29 A N 3.871 126.842 122.820 0.252 0.000 2.024 29 A HA -0.118 4.206 4.320 0.007 0.000 0.220 29 A C 1.847 179.596 177.584 0.275 0.000 1.164 29 A CA 2.288 54.477 52.037 0.253 0.000 0.643 29 A CB -0.255 18.888 19.000 0.237 0.000 0.806 29 A HN 0.955 nan 8.150 nan 0.000 0.451 30 D N -1.580 118.997 120.400 0.294 0.000 2.725 30 D HA -0.004 4.641 4.640 0.007 0.000 0.269 30 D C 1.927 178.468 176.300 0.403 0.000 1.018 30 D CA 1.407 55.629 54.000 0.369 0.000 0.956 30 D CB -0.470 40.535 40.800 0.342 0.000 1.141 30 D HN 0.618 nan 8.370 nan 0.000 0.478 31 C N -0.237 119.229 119.300 0.276 0.000 2.926 31 C HA 0.346 4.811 4.460 0.007 0.000 0.272 31 C C 1.061 176.145 174.990 0.156 0.000 1.249 31 C CA -0.208 58.929 59.018 0.199 0.000 1.691 31 C CB -0.384 27.451 27.740 0.158 0.000 1.983 31 C HN 0.287 nan 8.230 nan 0.000 0.615 32 Q N 1.488 121.405 119.800 0.194 0.000 2.452 32 Q HA -0.197 4.147 4.340 0.007 0.000 0.248 32 Q C 0.507 176.657 176.000 0.251 0.000 0.874 32 Q CA 0.800 56.724 55.803 0.203 0.000 1.208 32 Q CB -1.824 26.963 28.738 0.082 0.000 1.569 32 Q HN 1.005 nan 8.270 nan 0.000 0.579 33 S N 0.086 115.913 115.700 0.211 0.000 2.579 33 S HA 0.297 4.771 4.470 0.007 0.000 0.275 33 S C 0.201 174.938 174.600 0.228 0.000 1.345 33 S CA -0.562 57.754 58.200 0.194 0.000 1.031 33 S CB 1.220 64.498 63.200 0.130 0.000 0.892 33 S HN 0.185 nan 8.310 nan 0.000 0.529 34 K N 1.175 121.683 120.400 0.181 0.000 2.350 34 K HA 0.416 4.740 4.320 0.007 0.000 0.279 34 K C 0.921 177.503 176.600 -0.031 0.000 1.027 34 K CA 0.568 56.878 56.287 0.039 0.000 0.969 34 K CB 0.391 32.910 32.500 0.031 0.000 0.954 34 K HN 1.157 nan 8.250 nan 0.000 0.474 35 G N 3.642 112.354 108.800 -0.145 0.000 2.326 35 G HA2 -0.149 3.815 3.960 0.007 0.000 0.286 35 G HA3 -0.149 3.815 3.960 0.007 0.000 0.286 35 G C -2.269 172.627 174.900 -0.008 0.000 1.096 35 G CA -0.836 44.203 45.100 -0.103 0.000 1.003 35 G HN 0.443 nan 8.290 nan 0.000 0.503 36 P HA 0.315 nan 4.420 nan 0.000 0.271 36 P C 0.331 177.718 177.300 0.146 0.000 1.216 36 P CA -0.193 62.993 63.100 0.143 0.000 0.771 36 P CB 0.961 32.779 31.700 0.196 0.000 0.864 37 R N 1.200 121.852 120.500 0.254 0.000 2.543 37 R HA 0.231 4.575 4.340 0.007 0.000 0.323 37 R C -0.425 175.866 176.300 -0.015 0.000 1.002 37 R CA -0.004 56.167 56.100 0.118 0.000 1.106 37 R CB -0.170 30.166 30.300 0.060 0.000 1.280 37 R HN 0.525 nan 8.270 nan 0.000 0.549 38 W N -0.121 121.294 121.300 0.192 0.000 3.017 38 W HA 0.723 5.388 4.660 0.009 0.000 0.341 38 W C -0.630 176.019 176.519 0.217 0.000 1.180 38 W CA -0.811 56.648 57.345 0.190 0.000 1.097 38 W CB 1.188 30.704 29.460 0.093 0.000 1.468 38 W HN -0.082 nan 8.180 nan 0.000 0.584 39 A N 0.730 123.788 122.820 0.397 0.000 2.574 39 A HA 0.604 4.928 4.320 0.007 0.000 0.297 39 A C -1.414 176.173 177.584 0.005 0.000 1.062 39 A CA -0.641 51.481 52.037 0.143 0.000 0.686 39 A CB 1.610 20.717 19.000 0.177 0.000 1.285 39 A HN 0.448 nan 8.150 nan 0.000 0.403 40 S N 2.422 117.994 115.700 -0.214 0.000 2.420 40 S HA 0.421 4.895 4.470 0.007 0.000 0.313 40 S C 0.699 175.163 174.600 -0.226 0.000 1.079 40 S CA -0.362 57.641 58.200 -0.329 0.000 1.104 40 S CB -0.010 62.893 63.200 -0.495 0.000 0.969 40 S HN 1.038 nan 8.310 nan 0.000 0.471 41 W N 6.518 127.713 121.300 -0.174 0.000 2.658 41 W HA 0.010 4.674 4.660 0.007 0.000 0.263 41 W C 1.225 177.689 176.519 -0.092 0.000 1.274 41 W CA 0.568 57.840 57.345 -0.121 0.000 1.343 41 W CB -0.855 28.482 29.460 -0.205 0.000 1.106 41 W HN 0.782 nan 8.180 nan 0.000 0.615 42 N N 2.249 120.683 118.700 -0.443 0.000 2.250 42 N HA -0.152 4.592 4.740 0.007 0.000 0.181 42 N C 1.599 177.033 175.510 -0.127 0.000 1.017 42 N CA 1.252 54.132 53.050 -0.283 0.000 0.866 42 N CB -1.024 37.120 38.487 -0.571 0.000 0.985 42 N HN 0.252 nan 8.380 nan 0.000 0.429 43 I N 0.213 120.665 120.570 -0.196 0.000 2.286 43 I HA 0.008 4.182 4.170 0.007 0.000 0.245 43 I C 1.269 177.386 176.117 0.001 0.000 1.104 43 I CA 1.216 62.450 61.300 -0.110 0.000 1.397 43 I CB -0.604 37.178 38.000 -0.363 0.000 1.072 43 I HN 0.390 nan 8.210 nan 0.000 0.417 44 G N 1.802 110.571 108.800 -0.053 0.000 2.207 44 G HA2 -0.147 3.817 3.960 0.007 0.000 0.216 44 G HA3 -0.147 3.817 3.960 0.007 0.000 0.216 44 G C -0.014 174.837 174.900 -0.082 0.000 1.053 44 G CA 0.042 45.126 45.100 -0.027 0.000 0.764 44 G HN 0.342 nan 8.290 nan 0.000 0.495 45 V N -2.758 117.061 119.914 -0.158 0.000 2.715 45 V HA 0.905 5.030 4.120 0.007 0.000 0.310 45 V C 0.048 176.024 176.094 -0.196 0.000 1.054 45 V CA -1.976 60.264 62.300 -0.100 0.000 0.928 45 V CB 1.663 33.468 31.823 -0.030 0.000 1.007 45 V HN 0.248 nan 8.190 nan 0.000 0.437 46 F N 4.635 124.631 119.950 0.078 0.000 2.410 46 F HA 0.792 5.321 4.527 0.004 0.000 0.349 46 F C 0.379 176.232 175.800 0.087 0.000 1.117 46 F CA -0.499 57.555 58.000 0.089 0.000 1.104 46 F CB 1.423 40.470 39.000 0.079 0.000 1.122 46 F HN 0.664 nan 8.300 nan 0.000 0.483 47 I N 0.502 121.231 120.570 0.264 0.000 3.174 47 I HA 0.680 4.854 4.170 0.007 0.000 0.313 47 I C -0.454 175.804 176.117 0.236 0.000 1.155 47 I CA -1.236 60.171 61.300 0.178 0.000 0.977 47 I CB 1.681 39.678 38.000 -0.005 0.000 1.248 47 I HN 0.609 nan 8.210 nan 0.000 0.453 48 C N 1.620 121.020 119.300 0.167 0.000 2.480 48 C HA 0.444 4.908 4.460 0.007 0.000 0.358 48 C C 1.877 176.853 174.990 -0.025 0.000 1.309 48 C CA -0.515 58.593 59.018 0.150 0.000 2.465 48 C CB 0.889 28.696 27.740 0.112 0.000 2.379 48 C HN 1.005 nan 8.230 nan 0.000 0.642 49 I N 0.784 121.278 120.570 -0.127 0.000 2.208 49 I HA -0.173 4.001 4.170 0.007 0.000 0.245 49 I C 2.857 178.732 176.117 -0.403 0.000 1.097 49 I CA 1.576 62.521 61.300 -0.591 0.000 1.363 49 I CB -0.447 37.405 38.000 -0.247 0.000 1.051 49 I HN 0.860 nan 8.210 nan 0.000 0.413 50 R N 0.620 121.020 120.500 -0.166 0.000 2.062 50 R HA -0.183 4.161 4.340 0.007 0.000 0.231 50 R C 2.293 178.552 176.300 -0.067 0.000 1.136 50 R CA 2.407 58.449 56.100 -0.097 0.000 0.948 50 R CB -1.129 29.158 30.300 -0.022 0.000 0.845 50 R HN 0.463 nan 8.270 nan 0.000 0.430 51 C N 0.580 119.872 119.300 -0.013 0.000 2.435 51 C HA 0.072 4.536 4.460 0.007 0.000 0.279 51 C C 2.918 177.947 174.990 0.065 0.000 1.321 51 C CA 0.610 59.675 59.018 0.078 0.000 1.752 51 C CB -1.080 26.749 27.740 0.148 0.000 1.959 51 C HN 0.630 nan 8.230 nan 0.000 0.500 52 A N 1.033 123.786 122.820 -0.111 0.000 1.940 52 A HA 0.000 4.325 4.320 0.007 0.000 0.219 52 A C 2.392 179.882 177.584 -0.158 0.000 1.176 52 A CA 2.122 54.047 52.037 -0.185 0.000 0.631 52 A CB -1.172 17.578 19.000 -0.417 0.000 0.814 52 A HN 0.552 nan 8.150 nan 0.000 0.446 53 G N -0.011 108.670 108.800 -0.198 0.000 2.418 53 G HA2 -0.182 3.783 3.960 0.007 0.000 0.217 53 G HA3 -0.182 3.783 3.960 0.007 0.000 0.217 53 G C 1.513 176.380 174.900 -0.056 0.000 1.158 53 G CA 1.151 46.170 45.100 -0.135 0.000 0.771 53 G HN 0.501 nan 8.290 nan 0.000 0.545 54 I N -0.360 120.199 120.570 -0.018 0.000 2.202 54 I HA -0.144 4.030 4.170 0.007 0.000 0.242 54 I C 2.559 178.655 176.117 -0.035 0.000 1.091 54 I CA 0.961 62.254 61.300 -0.011 0.000 1.368 54 I CB -0.429 37.579 38.000 0.013 0.000 1.058 54 I HN 0.176 nan 8.210 nan 0.000 0.410 55 H N 0.633 119.642 119.070 -0.102 0.000 2.319 55 H HA -0.233 4.328 4.556 0.008 0.000 0.297 55 H C 2.435 177.671 175.328 -0.153 0.000 1.097 55 H CA 1.946 57.901 56.048 -0.154 0.000 1.285 55 H CB -0.176 29.467 29.762 -0.199 0.000 1.368 55 H HN 0.249 nan 8.280 nan 0.000 0.495 56 R N 0.756 121.257 120.500 0.002 0.000 2.117 56 R HA -0.142 4.202 4.340 0.007 0.000 0.243 56 R C 1.528 177.798 176.300 -0.050 0.000 1.143 56 R CA 1.635 57.712 56.100 -0.038 0.000 0.968 56 R CB 0.049 30.326 30.300 -0.038 0.000 0.863 56 R HN 0.265 nan 8.270 nan 0.000 0.444 57 N N 0.306 118.976 118.700 -0.051 0.000 2.521 57 N HA -0.044 4.701 4.740 0.007 0.000 0.188 57 N C 1.306 176.777 175.510 -0.065 0.000 1.146 57 N CA 0.536 53.558 53.050 -0.047 0.000 0.893 57 N CB 0.108 38.572 38.487 -0.037 0.000 0.975 57 N HN 0.316 nan 8.380 nan 0.000 0.451 58 L N -0.528 120.627 121.223 -0.112 0.000 2.240 58 L HA 0.133 4.478 4.340 0.007 0.000 0.211 58 L C 0.960 177.723 176.870 -0.180 0.000 1.106 58 L CA 0.333 55.077 54.840 -0.159 0.000 0.793 58 L CB -0.504 41.409 42.059 -0.244 0.000 0.927 58 L HN 0.154 nan 8.230 nan 0.000 0.446 59 G N -0.718 107.999 108.800 -0.138 0.000 2.663 59 G HA2 -0.180 3.784 3.960 0.007 0.000 0.686 59 G HA3 -0.180 3.784 3.960 0.007 0.000 0.686 59 G C 0.203 175.007 174.900 -0.161 0.000 1.246 59 G CA -0.397 44.660 45.100 -0.071 0.000 0.795 59 G HN 0.027 nan 8.290 nan 0.000 0.627 60 V N -0.968 118.928 119.914 -0.030 0.000 2.970 60 V HA -0.027 4.097 4.120 0.007 0.000 0.260 60 V C 2.306 178.348 176.094 -0.087 0.000 1.100 60 V CA 2.364 64.610 62.300 -0.090 0.000 1.122 60 V CB -0.894 30.905 31.823 -0.039 0.000 0.721 60 V HN 1.261 nan 8.190 nan 0.000 0.483 61 H N 0.397 119.413 119.070 -0.091 0.000 2.457 61 H HA 0.054 4.614 4.556 0.007 0.000 0.294 61 H C 1.893 177.167 175.328 -0.090 0.000 1.064 61 H CA 1.868 57.870 56.048 -0.077 0.000 1.330 61 H CB -0.175 29.558 29.762 -0.049 0.000 1.395 61 H HN 0.512 nan 8.280 nan 0.000 0.541 62 I N -0.278 119.965 120.570 -0.546 0.000 2.899 62 I HA 0.066 4.240 4.170 0.007 0.000 0.257 62 I C 0.548 176.461 176.117 -0.340 0.000 1.115 62 I CA 0.196 61.245 61.300 -0.418 0.000 1.451 62 I CB 0.327 38.034 38.000 -0.488 0.000 1.251 62 I HN 0.084 nan 8.210 nan 0.000 0.456 63 S N 0.539 116.030 115.700 -0.347 0.000 2.536 63 S HA 0.573 5.047 4.470 0.007 0.000 0.271 63 S C -1.187 173.194 174.600 -0.364 0.000 1.134 63 S CA -0.687 57.307 58.200 -0.343 0.000 0.897 63 S CB 1.499 64.577 63.200 -0.203 0.000 1.094 63 S HN 0.147 nan 8.310 nan 0.000 0.473 64 R N 2.456 122.619 120.500 -0.562 0.000 2.502 64 R HA 0.643 4.987 4.340 0.007 0.000 0.300 64 R C -1.504 174.426 176.300 -0.616 0.000 0.984 64 R CA -0.767 54.954 56.100 -0.631 0.000 0.882 64 R CB 1.940 31.602 30.300 -1.062 0.000 1.180 64 R HN 0.367 nan 8.270 nan 0.000 0.444 65 V N 3.071 122.864 119.914 -0.202 0.000 2.581 65 V HA 0.483 4.607 4.120 0.007 0.000 0.303 65 V C -0.212 175.977 176.094 0.157 0.000 1.041 65 V CA -0.735 61.553 62.300 -0.020 0.000 0.907 65 V CB 2.130 33.970 31.823 0.029 0.000 0.994 65 V HN 0.661 nan 8.190 nan 0.000 0.442 66 K N 1.351 121.875 120.400 0.208 0.000 2.477 66 K HA 0.558 4.882 4.320 0.007 0.000 0.255 66 K C -0.724 175.970 176.600 0.158 0.000 0.952 66 K CA -0.536 55.819 56.287 0.112 0.000 0.826 66 K CB 2.198 34.511 32.500 -0.311 0.000 1.331 66 K HN 0.664 nan 8.250 nan 0.000 0.437 67 S N 0.948 116.507 115.700 -0.235 0.000 2.523 67 S HA 0.086 4.561 4.470 0.007 0.000 0.275 67 S C 1.189 175.708 174.600 -0.136 0.000 1.281 67 S CA -0.628 57.071 58.200 -0.836 0.000 1.050 67 S CB 0.870 63.396 63.200 -1.123 0.000 0.937 67 S HN 0.408 nan 8.310 nan 0.000 0.492 68 V N 4.625 124.466 119.914 -0.123 0.000 2.343 68 V HA -0.160 3.965 4.120 0.007 0.000 0.247 68 V C 1.898 177.998 176.094 0.011 0.000 1.051 68 V CA 2.369 64.722 62.300 0.089 0.000 1.036 68 V CB -0.932 30.908 31.823 0.029 0.000 0.654 68 V HN 1.011 nan 8.190 nan 0.000 0.451 69 N N -1.097 117.542 118.700 -0.102 0.000 2.254 69 N HA 0.110 4.854 4.740 0.007 0.000 0.190 69 N C 1.239 176.717 175.510 -0.053 0.000 1.107 69 N CA 0.381 53.389 53.050 -0.070 0.000 0.869 69 N CB 0.061 38.499 38.487 -0.081 0.000 0.983 69 N HN 0.392 nan 8.380 nan 0.000 0.487 70 L N -0.721 120.448 121.223 -0.090 0.000 2.388 70 L HA 0.259 4.603 4.340 0.007 0.000 0.209 70 L C 0.214 177.083 176.870 -0.002 0.000 1.061 70 L CA 0.268 55.075 54.840 -0.055 0.000 0.834 70 L CB 0.003 42.008 42.059 -0.090 0.000 1.029 70 L HN 0.108 nan 8.230 nan 0.000 0.473 71 D N 0.307 120.718 120.400 0.019 0.000 2.383 71 D HA 0.195 4.839 4.640 0.007 0.000 0.248 71 D C -0.334 176.048 176.300 0.137 0.000 1.170 71 D CA -0.038 53.976 54.000 0.023 0.000 0.977 71 D CB 1.018 41.764 40.800 -0.091 0.000 1.120 71 D HN 0.043 nan 8.370 nan 0.000 0.481 72 Q N 0.138 119.963 119.800 0.040 0.000 2.271 72 Q HA 0.340 4.684 4.340 0.007 0.000 0.258 72 Q C -1.007 175.011 176.000 0.029 0.000 0.936 72 Q CA -0.617 55.258 55.803 0.120 0.000 0.909 72 Q CB 1.553 30.321 28.738 0.049 0.000 1.253 72 Q HN 0.307 nan 8.270 nan 0.000 0.440 73 W N 0.933 122.225 121.300 -0.013 0.000 2.639 73 W HA 0.423 5.083 4.660 -0.001 0.000 0.347 73 W C 0.141 176.591 176.519 -0.115 0.000 1.067 73 W CA -0.604 56.664 57.345 -0.128 0.000 1.218 73 W CB 1.546 30.915 29.460 -0.152 0.000 1.393 73 W HN 0.512 nan 8.180 nan 0.000 0.557 74 T N -1.822 112.685 114.554 -0.078 0.000 2.927 74 T HA 0.160 4.514 4.350 0.007 0.000 0.281 74 T C 0.854 175.349 174.700 -0.342 0.000 0.998 74 T CA -0.561 61.464 62.100 -0.124 0.000 1.019 74 T CB 1.723 70.487 68.868 -0.173 0.000 1.061 74 T HN 0.637 nan 8.240 nan 0.000 0.518 75 Q N 0.199 119.829 119.800 -0.282 0.000 2.112 75 Q HA -0.235 4.110 4.340 0.007 0.000 0.206 75 Q C 1.740 177.611 176.000 -0.215 0.000 0.987 75 Q CA 2.184 57.788 55.803 -0.332 0.000 0.858 75 Q CB -0.172 28.534 28.738 -0.054 0.000 0.905 75 Q HN 0.845 nan 8.270 nan 0.000 0.420 76 E N 0.420 120.536 120.200 -0.139 0.000 2.077 76 E HA -0.193 4.161 4.350 0.007 0.000 0.193 76 E C 2.041 178.594 176.600 -0.078 0.000 0.989 76 E CA 1.511 57.860 56.400 -0.085 0.000 0.800 76 E CB -0.052 29.606 29.700 -0.070 0.000 0.746 76 E HN 0.436 nan 8.360 nan 0.000 0.452 77 Q N -0.106 119.598 119.800 -0.161 0.000 2.084 77 Q HA -0.147 4.197 4.340 0.007 0.000 0.202 77 Q C 2.029 178.108 176.000 0.132 0.000 0.978 77 Q CA 0.964 56.697 55.803 -0.116 0.000 0.844 77 Q CB -0.098 28.365 28.738 -0.458 0.000 0.898 77 Q HN 0.256 nan 8.270 nan 0.000 0.426 78 I N 1.010 121.590 120.570 0.017 0.000 2.208 78 I HA -0.291 3.883 4.170 0.007 0.000 0.245 78 I C 2.170 178.267 176.117 -0.033 0.000 1.097 78 I CA 1.679 62.927 61.300 -0.087 0.000 1.363 78 I CB -1.032 36.756 38.000 -0.353 0.000 1.051 78 I HN 0.346 nan 8.210 nan 0.000 0.413 79 Q N -0.573 119.207 119.800 -0.034 0.000 2.167 79 Q HA -0.180 4.164 4.340 0.007 0.000 0.202 79 Q C 2.535 178.562 176.000 0.044 0.000 0.970 79 Q CA 1.555 57.360 55.803 0.003 0.000 0.855 79 Q CB -0.162 28.574 28.738 -0.003 0.000 0.911 79 Q HN 0.512 nan 8.270 nan 0.000 0.438 80 C N 0.212 119.559 119.300 0.077 0.000 2.413 80 C HA -0.146 4.318 4.460 0.007 0.000 0.277 80 C C 2.485 177.533 174.990 0.097 0.000 1.265 80 C CA 0.579 59.666 59.018 0.116 0.000 1.752 80 C CB -0.628 27.236 27.740 0.206 0.000 1.998 80 C HN 0.553 nan 8.230 nan 0.000 0.489 81 M N 0.188 119.840 119.600 0.087 0.000 2.200 81 M HA -0.089 4.395 4.480 0.007 0.000 0.265 81 M C 2.136 178.482 176.300 0.076 0.000 1.066 81 M CA 1.430 56.749 55.300 0.033 0.000 1.127 81 M CB -1.495 31.085 32.600 -0.032 0.000 1.379 81 M HN 0.500 nan 8.290 nan 0.000 0.420 82 Q N 0.503 120.342 119.800 0.064 0.000 2.167 82 Q HA -0.170 4.174 4.340 0.007 0.000 0.202 82 Q C 1.675 177.713 176.000 0.063 0.000 0.970 82 Q CA 1.411 57.253 55.803 0.065 0.000 0.855 82 Q CB -0.172 28.589 28.738 0.038 0.000 0.911 82 Q HN 0.697 nan 8.270 nan 0.000 0.438 83 E N -0.798 119.437 120.200 0.059 0.000 2.502 83 E HA -0.074 4.280 4.350 0.007 0.000 0.194 83 E C 1.152 177.791 176.600 0.066 0.000 1.062 83 E CA 0.331 56.764 56.400 0.056 0.000 0.867 83 E CB 0.236 29.966 29.700 0.050 0.000 0.888 83 E HN 0.181 nan 8.360 nan 0.000 0.510 84 M N 0.306 119.954 119.600 0.080 0.000 2.630 84 M HA 0.429 4.914 4.480 0.007 0.000 0.221 84 M C -0.015 176.355 176.300 0.118 0.000 2.115 84 M CA 1.383 56.740 55.300 0.096 0.000 1.630 84 M CB 1.046 33.709 32.600 0.105 0.000 1.514 84 M HN 0.120 nan 8.290 nan 0.000 0.782 85 G N 1.131 110.010 108.800 0.132 0.000 2.795 85 G HA2 -0.215 3.750 3.960 0.007 0.000 0.664 85 G HA3 -0.215 3.750 3.960 0.007 0.000 0.664 85 G C -0.384 174.636 174.900 0.201 0.000 1.381 85 G CA -0.068 45.153 45.100 0.201 0.000 0.853 85 G HN 0.710 nan 8.290 nan 0.000 0.545 86 N N 0.421 119.266 118.700 0.243 0.000 2.331 86 N HA -0.013 4.731 4.740 0.007 0.000 0.180 86 N C 2.416 178.034 175.510 0.181 0.000 1.019 86 N CA 2.013 55.197 53.050 0.224 0.000 0.881 86 N CB -0.420 38.219 38.487 0.254 0.000 0.972 86 N HN 0.937 nan 8.380 nan 0.000 0.435 87 G N 0.956 109.848 108.800 0.153 0.000 2.404 87 G HA2 -0.228 3.736 3.960 0.007 0.000 0.214 87 G HA3 -0.228 3.736 3.960 0.007 0.000 0.214 87 G C 1.495 176.455 174.900 0.099 0.000 1.189 87 G CA 0.481 45.650 45.100 0.115 0.000 0.789 87 G HN 0.256 nan 8.290 nan 0.000 0.533 88 K N 0.522 120.982 120.400 0.100 0.000 2.097 88 K HA 0.046 4.370 4.320 0.007 0.000 0.205 88 K C 2.799 179.460 176.600 0.100 0.000 1.050 88 K CA 1.062 57.397 56.287 0.079 0.000 0.938 88 K CB -0.255 32.288 32.500 0.073 0.000 0.718 88 K HN 0.208 nan 8.250 nan 0.000 0.442 89 A N 1.955 124.880 122.820 0.176 0.000 1.940 89 A HA -0.228 4.096 4.320 0.007 0.000 0.219 89 A C 1.933 179.680 177.584 0.272 0.000 1.176 89 A CA 1.791 54.013 52.037 0.307 0.000 0.631 89 A CB -0.821 18.381 19.000 0.336 0.000 0.814 89 A HN 0.535 nan 8.150 nan 0.000 0.446 90 N N -0.148 118.656 118.700 0.173 0.000 2.120 90 N HA -0.178 4.567 4.740 0.007 0.000 0.188 90 N C 1.902 177.440 175.510 0.047 0.000 1.024 90 N CA 1.349 54.470 53.050 0.118 0.000 0.852 90 N CB -0.251 38.295 38.487 0.098 0.000 1.003 90 N HN 0.519 nan 8.380 nan 0.000 0.424 91 R N 0.015 120.528 120.500 0.022 0.000 2.148 91 R HA -0.095 4.249 4.340 0.007 0.000 0.227 91 R C 2.066 178.299 176.300 -0.112 0.000 1.103 91 R CA 0.699 56.776 56.100 -0.038 0.000 0.983 91 R CB -0.162 30.124 30.300 -0.023 0.000 0.874 91 R HN 0.264 nan 8.270 nan 0.000 0.451 92 L N -0.895 120.254 121.223 -0.123 0.000 2.062 92 L HA -0.028 4.317 4.340 0.007 0.000 0.202 92 L C 1.581 178.250 176.870 -0.334 0.000 1.079 92 L CA 1.684 56.349 54.840 -0.292 0.000 0.755 92 L CB -0.617 41.178 42.059 -0.439 0.000 0.913 92 L HN -0.018 nan 8.230 nan 0.000 0.445 93 Y N -0.004 120.264 120.300 -0.054 0.000 2.475 93 Y HA 0.099 4.654 4.550 0.008 0.000 0.289 93 Y C 1.590 177.442 175.900 -0.079 0.000 1.121 93 Y CA 0.809 58.860 58.100 -0.081 0.000 1.257 93 Y CB 0.031 38.431 38.460 -0.100 0.000 1.026 93 Y HN 0.363 nan 8.280 nan 0.000 0.555 94 E N -0.797 119.431 120.200 0.046 0.000 2.734 94 E HA 0.281 4.635 4.350 0.007 0.000 0.211 94 E C 1.608 178.168 176.600 -0.068 0.000 0.991 94 E CA 0.151 56.550 56.400 -0.001 0.000 1.065 94 E CB 0.453 30.168 29.700 0.025 0.000 1.047 94 E HN 0.311 nan 8.360 nan 0.000 0.470 95 A N 0.619 123.327 122.820 -0.186 0.000 1.892 95 A HA -0.203 4.122 4.320 0.007 0.000 0.218 95 A C 1.172 178.657 177.584 -0.165 0.000 1.188 95 A CA 1.466 53.309 52.037 -0.324 0.000 0.631 95 A CB -0.438 18.119 19.000 -0.737 0.000 0.822 95 A HN 0.289 nan 8.150 nan 0.000 0.447 96 Y N -1.593 118.747 120.300 0.067 0.000 2.571 96 Y HA 0.440 4.994 4.550 0.007 0.000 0.275 96 Y C 0.238 176.178 175.900 0.067 0.000 1.179 96 Y CA -1.688 56.463 58.100 0.085 0.000 1.242 96 Y CB -0.668 37.864 38.460 0.120 0.000 1.126 96 Y HN 0.195 nan 8.280 nan 0.000 0.524 97 L N 3.797 125.018 121.223 -0.003 0.000 2.369 97 L HA 0.348 4.692 4.340 0.007 0.000 0.279 97 L C -2.243 174.554 176.870 -0.121 0.000 1.108 97 L CA -1.917 52.709 54.840 -0.356 0.000 0.852 97 L CB 0.138 41.902 42.059 -0.492 0.000 1.169 97 L HN -0.075 nan 8.230 nan 0.000 0.452 98 P HA 0.098 nan 4.420 nan 0.000 0.265 98 P C 0.664 177.998 177.300 0.056 0.000 1.187 98 P CA 0.597 63.718 63.100 0.036 0.000 0.766 98 P CB 0.465 32.212 31.700 0.078 0.000 0.820 99 E N 1.468 121.696 120.200 0.047 0.000 2.209 99 E HA -0.207 4.148 4.350 0.007 0.000 0.196 99 E C 1.486 178.111 176.600 0.041 0.000 0.993 99 E CA 2.094 58.517 56.400 0.038 0.000 0.819 99 E CB -1.644 28.071 29.700 0.025 0.000 0.745 99 E HN 0.695 nan 8.360 nan 0.000 0.477 100 T N -2.140 112.445 114.554 0.052 0.000 3.160 100 T HA 0.191 4.545 4.350 0.007 0.000 0.257 100 T C 0.640 175.372 174.700 0.053 0.000 1.147 100 T CA 0.029 62.153 62.100 0.039 0.000 1.064 100 T CB -0.638 68.253 68.868 0.039 0.000 0.949 100 T HN 0.347 nan 8.240 nan 0.000 0.526 101 F N 3.393 123.294 119.950 -0.081 0.000 2.529 101 F HA 0.467 4.997 4.527 0.006 0.000 0.365 101 F C 0.761 176.476 175.800 -0.142 0.000 1.102 101 F CA -1.156 56.771 58.000 -0.121 0.000 1.271 101 F CB 0.281 39.171 39.000 -0.183 0.000 1.120 101 F HN 0.138 nan 8.300 nan 0.000 0.579 102 R N 6.276 126.238 120.500 -0.896 0.000 2.287 102 R HA 0.338 4.682 4.340 0.007 0.000 0.327 102 R C -0.038 175.579 176.300 -1.138 0.000 1.109 102 R CA -0.726 54.931 56.100 -0.739 0.000 1.013 102 R CB -0.117 29.915 30.300 -0.447 0.000 1.126 102 R HN 0.871 nan 8.270 nan 0.000 0.503 103 R N 4.387 124.385 120.500 -0.837 0.000 2.480 103 R HA 0.072 4.416 4.340 0.007 0.000 0.303 103 R C -1.823 174.206 176.300 -0.452 0.000 0.985 103 R CA -0.860 54.843 56.100 -0.662 0.000 1.051 103 R CB 0.511 30.655 30.300 -0.260 0.000 0.935 103 R HN 0.500 nan 8.270 nan 0.000 0.410 104 P HA 0.027 nan 4.420 nan 0.000 0.274 104 P C -0.768 176.491 177.300 -0.068 0.000 1.246 104 P CA -0.159 62.826 63.100 -0.192 0.000 0.795 104 P CB 1.200 32.842 31.700 -0.097 0.000 1.006 105 Q N 0.526 120.305 119.800 -0.036 0.000 2.279 105 Q HA 0.199 4.544 4.340 0.007 0.000 0.261 105 Q C 0.537 176.547 176.000 0.018 0.000 0.796 105 Q CA 0.044 55.848 55.803 0.001 0.000 0.971 105 Q CB -0.094 28.635 28.738 -0.016 0.000 1.179 105 Q HN 0.587 nan 8.270 nan 0.000 0.505 106 I N -0.885 119.690 120.570 0.008 0.000 2.499 106 I HA 0.398 4.572 4.170 0.007 0.000 0.296 106 I C 0.147 176.281 176.117 0.029 0.000 0.992 106 I CA -0.701 60.607 61.300 0.014 0.000 1.297 106 I CB 1.255 39.256 38.000 0.003 0.000 1.410 106 I HN -0.122 nan 8.210 nan 0.000 0.507 107 D N 5.408 125.825 120.400 0.027 0.000 2.177 107 D HA -0.173 4.471 4.640 0.007 0.000 0.189 107 D C -0.602 175.722 176.300 0.041 0.000 1.002 107 D CA 2.272 56.292 54.000 0.032 0.000 0.845 107 D CB -1.642 39.169 40.800 0.019 0.000 0.960 107 D HN 0.583 nan 8.370 nan 0.000 0.447 108 P HA -0.071 nan 4.420 nan 0.000 0.218 108 P C 1.093 178.427 177.300 0.056 0.000 1.149 108 P CA 1.872 64.995 63.100 0.037 0.000 0.817 108 P CB -0.019 31.696 31.700 0.026 0.000 0.785 109 A N 0.024 122.878 122.820 0.056 0.000 1.873 109 A HA -0.094 4.230 4.320 0.007 0.000 0.215 109 A C 2.461 180.128 177.584 0.137 0.000 1.186 109 A CA 1.696 53.778 52.037 0.075 0.000 0.616 109 A CB -1.598 17.420 19.000 0.031 0.000 0.823 109 A HN 0.050 nan 8.150 nan 0.000 0.442 110 V N 0.226 120.220 119.914 0.133 0.000 2.343 110 V HA -0.273 3.851 4.120 0.007 0.000 0.247 110 V C 2.386 178.596 176.094 0.194 0.000 1.051 110 V CA 2.281 64.707 62.300 0.210 0.000 1.036 110 V CB -0.920 31.000 31.823 0.161 0.000 0.654 110 V HN 0.640 nan 8.190 nan 0.000 0.451 111 E N 0.437 120.706 120.200 0.114 0.000 2.058 111 E HA -0.196 4.158 4.350 0.007 0.000 0.194 111 E C 2.337 178.981 176.600 0.072 0.000 0.997 111 E CA 1.438 57.879 56.400 0.068 0.000 0.801 111 E CB -0.567 29.157 29.700 0.040 0.000 0.746 111 E HN 0.641 nan 8.360 nan 0.000 0.450 112 G N 0.622 109.485 108.800 0.105 0.000 2.422 112 G HA2 -0.271 3.693 3.960 0.007 0.000 0.218 112 G HA3 -0.271 3.693 3.960 0.007 0.000 0.218 112 G C 1.345 176.347 174.900 0.170 0.000 1.146 112 G CA 0.465 45.632 45.100 0.112 0.000 0.769 112 G HN 0.208 nan 8.290 nan 0.000 0.547 113 F N 1.528 121.529 119.950 0.085 0.000 2.134 113 F HA 0.038 4.569 4.527 0.007 0.000 0.299 113 F C 2.417 178.237 175.800 0.033 0.000 1.097 113 F CA 0.850 58.918 58.000 0.113 0.000 1.264 113 F CB -0.287 38.822 39.000 0.182 0.000 1.001 113 F HN 0.107 nan 8.300 nan 0.000 0.479 114 I N -0.044 120.445 120.570 -0.135 0.000 2.226 114 I HA -0.292 3.882 4.170 0.007 0.000 0.245 114 I C 2.719 178.719 176.117 -0.196 0.000 1.100 114 I CA 1.474 62.634 61.300 -0.233 0.000 1.374 114 I CB -0.520 37.433 38.000 -0.078 0.000 1.057 114 I HN 0.098 nan 8.210 nan 0.000 0.413 115 R N 0.976 121.411 120.500 -0.109 0.000 2.073 115 R HA -0.201 4.143 4.340 0.007 0.000 0.234 115 R C 1.948 178.179 176.300 -0.115 0.000 1.134 115 R CA 1.987 58.032 56.100 -0.090 0.000 0.952 115 R CB -0.168 30.103 30.300 -0.048 0.000 0.850 115 R HN 0.265 nan 8.270 nan 0.000 0.433 116 D N 0.428 120.762 120.400 -0.109 0.000 2.116 116 D HA -0.186 4.458 4.640 0.007 0.000 0.193 116 D C 1.762 177.927 176.300 -0.225 0.000 0.998 116 D CA 1.440 55.359 54.000 -0.134 0.000 0.836 116 D CB -0.075 40.709 40.800 -0.027 0.000 0.951 116 D HN 0.259 nan 8.370 nan 0.000 0.449 117 K N -0.788 119.380 120.400 -0.385 0.000 2.002 117 K HA -0.154 4.170 4.320 0.007 0.000 0.209 117 K C 2.063 178.392 176.600 -0.451 0.000 1.048 117 K CA 1.227 57.175 56.287 -0.564 0.000 0.930 117 K CB -0.087 31.646 32.500 -1.279 0.000 0.714 117 K HN 0.239 nan 8.250 nan 0.000 0.438 118 Y N -0.376 119.804 120.300 -0.199 0.000 2.522 118 Y HA 0.086 4.642 4.550 0.009 0.000 0.277 118 Y C 2.170 177.998 175.900 -0.119 0.000 1.104 118 Y CA 0.312 58.288 58.100 -0.205 0.000 1.260 118 Y CB 0.147 38.390 38.460 -0.362 0.000 1.151 118 Y HN 0.142 nan 8.280 nan 0.000 0.539 119 E N 0.632 120.830 120.200 -0.002 0.000 2.110 119 E HA -0.047 4.307 4.350 0.007 0.000 0.193 119 E C 1.472 178.061 176.600 -0.018 0.000 0.950 119 E CA 0.406 56.794 56.400 -0.019 0.000 0.840 119 E CB 0.158 29.832 29.700 -0.044 0.000 0.809 119 E HN 0.243 nan 8.360 nan 0.000 0.465 120 K N 0.685 121.054 120.400 -0.051 0.000 2.366 120 K HA -0.001 4.323 4.320 0.007 0.000 0.198 120 K C 0.160 176.719 176.600 -0.068 0.000 1.044 120 K CA 0.458 56.706 56.287 -0.064 0.000 0.973 120 K CB 0.081 32.523 32.500 -0.097 0.000 0.767 120 K HN 0.063 nan 8.250 nan 0.000 0.475 121 K N 0.424 120.794 120.400 -0.050 0.000 3.012 121 K HA -0.266 4.058 4.320 0.007 0.000 0.259 121 K C 0.721 177.269 176.600 -0.086 0.000 0.989 121 K CA 0.683 56.959 56.287 -0.018 0.000 0.728 121 K CB -1.024 31.488 32.500 0.020 0.000 1.260 121 K HN 0.203 nan 8.250 nan 0.000 0.480 122 K N 0.129 120.393 120.400 -0.226 0.000 2.147 122 K HA -0.153 4.171 4.320 0.007 0.000 0.205 122 K C 0.743 177.081 176.600 -0.437 0.000 1.049 122 K CA 1.569 57.600 56.287 -0.428 0.000 0.936 122 K CB 0.035 32.084 32.500 -0.752 0.000 0.722 122 K HN 0.400 nan 8.250 nan 0.000 0.446 123 Y N -0.541 119.767 120.300 0.014 0.000 2.612 123 Y HA 0.258 4.812 4.550 0.007 0.000 0.250 123 Y C 0.263 176.136 175.900 -0.045 0.000 1.175 123 Y CA -0.515 57.619 58.100 0.057 0.000 1.205 123 Y CB 0.279 38.723 38.460 -0.026 0.000 1.201 123 Y HN -0.005 nan 8.280 nan 0.000 0.532 124 M N 1.329 120.957 119.600 0.046 0.000 2.216 124 M HA 0.196 4.680 4.480 0.007 0.000 0.356 124 M C -0.652 175.480 176.300 -0.281 0.000 1.205 124 M CA -0.320 54.893 55.300 -0.146 0.000 1.122 124 M CB 0.801 33.338 32.600 -0.105 0.000 1.571 124 M HN 0.033 nan 8.290 nan 0.000 0.464 125 D N 4.307 124.400 120.400 -0.511 0.000 2.352 125 D HA 0.146 4.790 4.640 0.007 0.000 0.245 125 D C 0.730 176.940 176.300 -0.150 0.000 1.224 125 D CA 0.186 53.967 54.000 -0.366 0.000 0.879 125 D CB 0.637 41.203 40.800 -0.391 0.000 1.057 125 D HN 0.677 nan 8.370 nan 0.000 0.491 126 R N 1.625 122.107 120.500 -0.030 0.000 2.189 126 R HA -0.082 4.262 4.340 0.007 0.000 0.218 126 R C 2.106 178.385 176.300 -0.035 0.000 1.074 126 R CA 0.914 56.993 56.100 -0.035 0.000 0.991 126 R CB -0.055 30.250 30.300 0.009 0.000 0.883 126 R HN 0.461 nan 8.270 nan 0.000 0.457 127 S N 1.004 116.695 115.700 -0.016 0.000 2.440 127 S HA -0.091 4.384 4.470 0.007 0.000 0.238 127 S C 1.760 176.337 174.600 -0.038 0.000 1.010 127 S CA 0.941 59.132 58.200 -0.016 0.000 0.972 127 S CB -0.214 62.988 63.200 0.003 0.000 0.774 127 S HN 0.286 nan 8.310 nan 0.000 0.501 128 L N 0.917 122.097 121.223 -0.072 0.000 2.592 128 L HA 0.288 4.632 4.340 0.007 0.000 0.227 128 L C 0.579 177.382 176.870 -0.112 0.000 1.127 128 L CA 0.038 54.824 54.840 -0.090 0.000 0.884 128 L CB -0.179 41.809 42.059 -0.119 0.000 1.065 128 L HN 0.162 nan 8.230 nan 0.000 0.457 129 D N 1.314 121.650 120.400 -0.107 0.000 2.713 129 D HA 0.054 4.698 4.640 0.007 0.000 0.229 129 D C 1.579 177.849 176.300 -0.051 0.000 1.136 129 D CA -0.019 53.917 54.000 -0.107 0.000 1.010 129 D CB 0.170 40.912 40.800 -0.097 0.000 1.084 129 D HN 0.352 nan 8.370 nan 0.000 0.495 130 I N -1.466 119.079 120.570 -0.041 0.000 2.493 130 I HA -0.111 4.064 4.170 0.007 0.000 0.254 130 I C 0.941 177.057 176.117 -0.001 0.000 1.160 130 I CA 0.803 62.093 61.300 -0.016 0.000 1.445 130 I CB -0.042 37.952 38.000 -0.010 0.000 1.086 130 I HN -0.059 nan 8.210 nan 0.000 0.433 131 N N 1.687 120.390 118.700 0.005 0.000 2.336 131 N HA 0.293 5.037 4.740 0.007 0.000 0.189 131 N C 0.634 176.156 175.510 0.019 0.000 1.113 131 N CA 0.539 53.601 53.050 0.019 0.000 0.858 131 N CB 0.522 39.029 38.487 0.034 0.000 0.970 131 N HN 0.529 nan 8.380 nan 0.000 0.471 132 A N 0.000 122.827 122.820 0.011 0.000 2.254 132 A HA 0.000 4.324 4.320 0.007 0.000 0.244 132 A CA 0.000 52.045 52.037 0.014 0.000 0.836 132 A CB 0.000 19.006 19.000 0.011 0.000 0.831 132 A HN 0.000 nan 8.150 nan 0.000 0.486