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 1ozb_1_B DATA FIRST_RESID 15 DATA SEQUENCE QPVLQIQRIY VKDVSFEAPN LPHIFQQEWK PKLGFDLSTE TTQVGDDLYE DATA SEQUENCE VVLNISVETT LEDSGDVAFI CEVKQAGVFT ISGLEDVQMA HCLTSQCPNM DATA SEQUENCE LFPYARELVS NLVNRGTFPA LNLSPVNFDA LFVEYMN 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 176.005 176.000 0.009 0.000 1.003 15 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 15 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 16 P HA 0.416 nan 4.420 nan 0.000 0.266 16 P C -0.489 176.815 177.300 0.006 0.000 1.186 16 P CA 0.068 63.170 63.100 0.003 0.000 0.767 16 P CB 1.233 32.928 31.700 -0.007 0.000 0.820 17 V N 3.791 123.711 119.914 0.010 0.000 2.808 17 V HA 0.546 4.666 4.120 -0.000 0.000 0.308 17 V C -1.573 174.533 176.094 0.021 0.000 1.099 17 V CA -0.893 61.418 62.300 0.019 0.000 0.920 17 V CB 2.047 33.888 31.823 0.030 0.000 1.014 17 V HN 0.518 nan 8.190 nan 0.000 0.425 18 L N 5.658 126.898 121.223 0.029 0.000 2.471 18 L HA 0.763 5.103 4.340 -0.000 0.000 0.263 18 L C -0.896 176.026 176.870 0.087 0.000 0.985 18 L CA 0.093 54.960 54.840 0.044 0.000 0.868 18 L CB 1.559 43.621 42.059 0.005 0.000 1.203 18 L HN 0.796 nan 8.230 nan 0.000 0.429 19 Q N 3.506 123.380 119.800 0.123 0.000 2.365 19 Q HA 0.630 4.970 4.340 -0.000 0.000 0.269 19 Q C -1.114 174.962 176.000 0.126 0.000 1.061 19 Q CA -0.296 55.571 55.803 0.107 0.000 0.816 19 Q CB 2.658 31.435 28.738 0.065 0.000 1.325 19 Q HN 0.682 nan 8.270 nan 0.000 0.446 20 I N 3.711 124.309 120.570 0.047 0.000 2.312 20 I HA 0.125 4.295 4.170 -0.000 0.000 0.291 20 I C 0.843 176.864 176.117 -0.160 0.000 1.031 20 I CA -0.375 60.836 61.300 -0.149 0.000 1.293 20 I CB 1.266 39.194 38.000 -0.119 0.000 1.403 20 I HN 0.515 nan 8.210 nan 0.000 0.484 21 Q N 4.992 124.659 119.800 -0.222 0.000 2.200 21 Q HA 0.229 4.569 4.340 -0.000 0.000 0.197 21 Q C 0.638 176.563 176.000 -0.125 0.000 0.953 21 Q CA 0.932 56.661 55.803 -0.123 0.000 0.851 21 Q CB 0.481 29.175 28.738 -0.073 0.000 0.938 21 Q HN 0.568 nan 8.270 nan 0.000 0.488 22 R N -0.145 120.244 120.500 -0.185 0.000 2.629 22 R HA 0.396 4.736 4.340 -0.000 0.000 0.266 22 R C -1.635 174.558 176.300 -0.177 0.000 1.051 22 R CA -0.363 55.681 56.100 -0.092 0.000 0.895 22 R CB 1.314 31.644 30.300 0.049 0.000 1.246 22 R HN -0.023 nan 8.270 nan 0.000 0.459 23 I N 5.106 125.572 120.570 -0.174 0.000 2.418 23 I HA 0.414 4.584 4.170 -0.000 0.000 0.287 23 I C -0.851 175.165 176.117 -0.168 0.000 1.008 23 I CA -0.640 60.433 61.300 -0.378 0.000 1.104 23 I CB 1.030 38.647 38.000 -0.638 0.000 1.264 23 I HN 0.645 nan 8.210 nan 0.000 0.438 24 Y N 3.789 123.973 120.300 -0.193 0.000 2.670 24 Y HA 0.745 5.295 4.550 -0.000 0.000 0.334 24 Y C -1.313 174.545 175.900 -0.070 0.000 1.185 24 Y CA -1.372 56.661 58.100 -0.112 0.000 1.053 24 Y CB 1.021 39.431 38.460 -0.083 0.000 1.298 24 Y HN 0.084 nan 8.280 nan 0.000 0.459 25 V N 2.539 122.532 119.914 0.133 0.000 2.394 25 V HA 0.308 4.428 4.120 -0.000 0.000 0.282 25 V C 0.263 176.463 176.094 0.176 0.000 1.031 25 V CA -0.643 61.705 62.300 0.081 0.000 0.881 25 V CB 1.440 33.301 31.823 0.064 0.000 0.982 25 V HN 0.905 nan 8.190 nan 0.000 0.451 26 K N 2.120 122.607 120.400 0.144 0.000 2.211 26 K HA 0.169 4.489 4.320 -0.000 0.000 0.201 26 K C -0.055 176.604 176.600 0.098 0.000 1.052 26 K CA 0.552 56.935 56.287 0.160 0.000 0.973 26 K CB 0.312 32.905 32.500 0.155 0.000 0.766 26 K HN 0.722 nan 8.250 nan 0.000 0.466 27 D N -0.486 119.962 120.400 0.080 0.000 2.803 27 D HA 0.260 4.900 4.640 -0.000 0.000 0.218 27 D C -1.858 174.485 176.300 0.071 0.000 1.245 27 D CA -0.491 53.550 54.000 0.069 0.000 0.821 27 D CB 1.993 42.831 40.800 0.063 0.000 1.626 27 D HN -0.257 nan 8.370 nan 0.000 0.487 28 V N 1.446 121.404 119.914 0.074 0.000 2.888 28 V HA 0.840 4.960 4.120 -0.000 0.000 0.309 28 V C -0.581 175.573 176.094 0.100 0.000 1.114 28 V CA -0.704 61.648 62.300 0.087 0.000 0.940 28 V CB 2.110 33.980 31.823 0.079 0.000 1.021 28 V HN 0.608 nan 8.190 nan 0.000 0.426 29 S N 2.988 118.765 115.700 0.129 0.000 2.572 29 S HA 0.793 5.263 4.470 -0.000 0.000 0.274 29 S C -1.511 173.226 174.600 0.228 0.000 1.150 29 S CA -0.432 57.855 58.200 0.144 0.000 0.944 29 S CB 1.749 65.009 63.200 0.100 0.000 1.071 29 S HN 0.736 nan 8.310 nan 0.000 0.479 30 F N 2.534 122.523 119.950 0.066 0.000 2.607 30 F HA 0.526 5.053 4.527 -0.000 0.000 0.322 30 F C -1.166 174.691 175.800 0.096 0.000 1.176 30 F CA -0.304 57.744 58.000 0.080 0.000 0.977 30 F CB 1.197 40.228 39.000 0.051 0.000 1.242 30 F HN 0.550 nan 8.300 nan 0.000 0.465 31 E N 4.719 124.595 120.200 -0.539 0.000 2.256 31 E HA 0.716 5.066 4.350 -0.000 0.000 0.268 31 E C -1.343 174.988 176.600 -0.447 0.000 0.877 31 E CA -1.281 54.913 56.400 -0.343 0.000 0.757 31 E CB 2.160 31.779 29.700 -0.136 0.000 1.183 31 E HN 0.631 nan 8.360 nan 0.000 0.418 32 A N 4.042 126.745 122.820 -0.194 0.000 3.030 32 A HA 0.392 4.712 4.320 -0.000 0.000 0.335 32 A C -2.038 175.549 177.584 0.004 0.000 1.089 32 A CA -1.273 50.758 52.037 -0.010 0.000 0.807 32 A CB 0.167 19.320 19.000 0.256 0.000 1.099 32 A HN 0.384 nan 8.150 nan 0.000 0.474 33 P HA -0.165 nan 4.420 nan 0.000 0.215 33 P C 0.473 177.758 177.300 -0.025 0.000 1.163 33 P CA 1.296 64.384 63.100 -0.019 0.000 0.894 33 P CB 0.113 31.796 31.700 -0.027 0.000 0.791 34 N N -0.233 118.409 118.700 -0.097 0.000 2.466 34 N HA 0.119 4.859 4.740 -0.000 0.000 0.251 34 N C -0.366 174.744 175.510 -0.666 0.000 1.164 34 N CA 0.127 52.993 53.050 -0.307 0.000 0.888 34 N CB -0.203 38.123 38.487 -0.269 0.000 1.177 34 N HN 0.134 nan 8.380 nan 0.000 0.498 35 L N 1.602 122.616 121.223 -0.349 0.000 2.343 35 L HA 0.374 4.714 4.340 -0.000 0.000 0.275 35 L C -0.841 175.944 176.870 -0.142 0.000 1.056 35 L CA -1.477 53.127 54.840 -0.394 0.000 0.804 35 L CB 0.996 42.902 42.059 -0.254 0.000 1.203 35 L HN -0.006 nan 8.230 nan 0.000 0.440 36 P HA 0.033 nan 4.420 nan 0.000 0.261 36 P C 0.922 178.107 177.300 -0.191 0.000 1.268 36 P CA 0.368 63.342 63.100 -0.210 0.000 0.833 36 P CB 0.085 31.848 31.700 0.104 0.000 1.231 37 H N 0.173 119.196 119.070 -0.079 0.000 2.422 37 H HA -0.089 4.467 4.556 -0.000 0.000 0.298 37 H C 1.727 177.054 175.328 -0.001 0.000 1.098 37 H CA 0.635 56.678 56.048 -0.009 0.000 1.315 37 H CB -1.076 28.688 29.762 0.003 0.000 1.382 37 H HN 0.066 nan 8.280 nan 0.000 0.523 38 I N 1.352 121.671 120.570 -0.417 0.000 2.502 38 I HA -0.213 3.957 4.170 -0.000 0.000 0.258 38 I C 1.841 178.022 176.117 0.108 0.000 1.172 38 I CA 0.852 62.063 61.300 -0.149 0.000 1.430 38 I CB -0.837 37.059 38.000 -0.174 0.000 1.086 38 I HN 0.100 nan 8.210 nan 0.000 0.440 39 F N -0.443 119.578 119.950 0.118 0.000 2.641 39 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 39 F C 2.239 178.110 175.800 0.118 0.000 1.146 39 F CA 0.259 58.329 58.000 0.116 0.000 1.464 39 F CB -0.189 38.829 39.000 0.030 0.000 1.101 39 F HN 0.195 nan 8.300 nan 0.000 0.585 40 Q N -0.304 119.663 119.800 0.279 0.000 2.408 40 Q HA 0.023 4.363 4.340 -0.000 0.000 0.205 40 Q C 0.519 176.627 176.000 0.180 0.000 0.919 40 Q CA 0.133 56.057 55.803 0.202 0.000 0.932 40 Q CB 0.289 29.126 28.738 0.165 0.000 1.058 40 Q HN 0.470 nan 8.270 nan 0.000 0.517 41 Q N 0.833 120.753 119.800 0.200 0.000 2.382 41 Q HA 0.124 4.464 4.340 -0.000 0.000 0.229 41 Q C -0.469 175.652 176.000 0.202 0.000 1.006 41 Q CA -0.029 55.874 55.803 0.166 0.000 0.916 41 Q CB 0.701 29.524 28.738 0.141 0.000 1.235 41 Q HN 0.121 nan 8.270 nan 0.000 0.512 42 E N 1.074 121.362 120.200 0.148 0.000 2.290 42 E HA -0.039 4.311 4.350 -0.000 0.000 0.277 42 E C -0.766 175.951 176.600 0.195 0.000 1.035 42 E CA -0.092 56.406 56.400 0.164 0.000 0.873 42 E CB 0.650 30.408 29.700 0.097 0.000 1.029 42 E HN 0.525 nan 8.360 nan 0.000 0.419 43 W N 5.595 126.944 121.300 0.082 0.000 2.229 43 W HA 0.005 4.665 4.660 -0.000 0.000 0.475 43 W C -0.694 175.858 176.519 0.056 0.000 0.936 43 W CA -0.011 57.388 57.345 0.089 0.000 1.783 43 W CB -0.108 29.421 29.460 0.115 0.000 1.760 43 W HN 0.305 nan 8.180 nan 0.000 0.318 44 K N 6.580 126.784 120.400 -0.327 0.000 2.499 44 K HA 0.217 4.537 4.320 -0.000 0.000 0.215 44 K C -2.275 174.039 176.600 -0.477 0.000 1.041 44 K CA -1.554 54.558 56.287 -0.291 0.000 1.031 44 K CB 1.178 33.593 32.500 -0.141 0.000 1.479 44 K HN 0.110 nan 8.250 nan 0.000 0.518 45 P HA 0.051 nan 4.420 nan 0.000 0.275 45 P C -1.002 176.096 177.300 -0.336 0.000 1.227 45 P CA -0.272 62.441 63.100 -0.645 0.000 0.781 45 P CB 0.971 32.262 31.700 -0.682 0.000 0.906 46 K N 3.314 123.531 120.400 -0.305 0.000 2.559 46 K HA 0.366 4.686 4.320 -0.000 0.000 0.249 46 K C -1.078 175.415 176.600 -0.178 0.000 0.958 46 K CA -0.907 55.265 56.287 -0.191 0.000 0.901 46 K CB 0.695 33.094 32.500 -0.168 0.000 1.124 46 K HN 0.337 nan 8.250 nan 0.000 0.437 47 L N 3.597 124.754 121.223 -0.110 0.000 2.265 47 L HA 0.538 4.878 4.340 -0.000 0.000 0.288 47 L C -0.174 176.698 176.870 0.003 0.000 1.058 47 L CA 0.207 55.011 54.840 -0.060 0.000 0.809 47 L CB 1.276 43.332 42.059 -0.005 0.000 1.179 47 L HN 0.683 nan 8.230 nan 0.000 0.429 48 G N 4.427 113.237 108.800 0.016 0.000 2.368 48 G HA2 0.470 4.430 3.960 -0.000 0.000 0.320 48 G HA3 0.470 4.430 3.960 -0.000 0.000 0.320 48 G C -1.627 173.379 174.900 0.177 0.000 1.158 48 G CA -0.306 44.831 45.100 0.061 0.000 0.912 48 G HN 0.498 nan 8.290 nan 0.000 0.456 49 F N 2.862 122.820 119.950 0.014 0.000 2.499 49 F HA 0.461 4.988 4.527 -0.000 0.000 0.333 49 F C -1.083 174.738 175.800 0.036 0.000 1.138 49 F CA -1.320 56.705 58.000 0.042 0.000 0.945 49 F CB 1.910 40.941 39.000 0.052 0.000 1.181 49 F HN 0.303 nan 8.300 nan 0.000 0.435 50 D N 6.744 126.852 120.400 -0.487 0.000 2.350 50 D HA 0.537 5.177 4.640 -0.000 0.000 0.245 50 D C -1.203 174.723 176.300 -0.623 0.000 1.036 50 D CA -0.240 53.490 54.000 -0.451 0.000 0.848 50 D CB 2.973 43.661 40.800 -0.186 0.000 1.307 50 D HN 0.660 nan 8.370 nan 0.000 0.469 51 L N 0.856 121.811 121.223 -0.447 0.000 2.434 51 L HA 0.619 4.959 4.340 -0.000 0.000 0.260 51 L C -1.301 175.515 176.870 -0.088 0.000 0.983 51 L CA -0.197 54.477 54.840 -0.277 0.000 0.820 51 L CB 1.872 43.746 42.059 -0.307 0.000 1.361 51 L HN 0.592 nan 8.230 nan 0.000 0.410 52 S N 1.225 116.926 115.700 0.003 0.000 2.578 52 S HA 0.763 5.233 4.470 -0.000 0.000 0.272 52 S C -0.973 173.669 174.600 0.070 0.000 1.145 52 S CA 0.011 58.234 58.200 0.038 0.000 0.835 52 S CB 1.810 65.020 63.200 0.016 0.000 1.104 52 S HN 0.953 nan 8.310 nan 0.000 0.458 53 T N -1.213 113.379 114.554 0.063 0.000 2.906 53 T HA 0.879 5.229 4.350 -0.000 0.000 0.295 53 T C -1.213 173.498 174.700 0.019 0.000 1.075 53 T CA -0.587 61.536 62.100 0.038 0.000 1.005 53 T CB 1.753 70.629 68.868 0.013 0.000 1.136 53 T HN 1.161 nan 8.240 nan 0.000 0.498 54 E N 0.233 120.438 120.200 0.009 0.000 2.363 54 E HA 0.586 4.936 4.350 -0.000 0.000 0.281 54 E C -1.511 175.098 176.600 0.016 0.000 0.953 54 E CA -1.046 55.365 56.400 0.018 0.000 0.778 54 E CB 1.813 31.535 29.700 0.037 0.000 1.220 54 E HN 0.588 nan 8.360 nan 0.000 0.431 55 T N 1.182 115.751 114.554 0.026 0.000 2.924 55 T HA 0.684 5.034 4.350 -0.000 0.000 0.291 55 T C -0.794 173.957 174.700 0.086 0.000 1.045 55 T CA -0.660 61.473 62.100 0.055 0.000 1.015 55 T CB 1.889 70.780 68.868 0.039 0.000 1.103 55 T HN 0.501 nan 8.240 nan 0.000 0.496 56 T N 1.821 116.443 114.554 0.113 0.000 3.172 56 T HA 0.286 4.636 4.350 -0.000 0.000 0.320 56 T C -1.098 173.636 174.700 0.056 0.000 1.085 56 T CA -0.662 61.487 62.100 0.081 0.000 1.052 56 T CB 2.012 70.916 68.868 0.060 0.000 1.107 56 T HN 0.622 nan 8.240 nan 0.000 0.458 57 Q N 2.166 121.948 119.800 -0.030 0.000 2.296 57 Q HA 0.475 4.815 4.340 -0.000 0.000 0.262 57 Q C 0.240 176.147 176.000 -0.155 0.000 0.981 57 Q CA -0.113 55.538 55.803 -0.254 0.000 0.905 57 Q CB 0.950 29.469 28.738 -0.366 0.000 1.186 57 Q HN 0.516 nan 8.270 nan 0.000 0.399 58 V N 3.184 123.004 119.914 -0.156 0.000 3.380 58 V HA 0.522 4.642 4.120 -0.000 0.000 0.307 58 V C 0.048 176.088 176.094 -0.089 0.000 1.434 58 V CA 0.952 63.207 62.300 -0.076 0.000 1.075 58 V CB 0.338 32.153 31.823 -0.013 0.000 0.954 58 V HN 0.867 nan 8.190 nan 0.000 0.444 59 G N -0.900 107.810 108.800 -0.150 0.000 2.340 59 G HA2 0.208 4.168 3.960 -0.000 0.000 0.299 59 G HA3 0.208 4.168 3.960 -0.000 0.000 0.299 59 G C -1.901 172.912 174.900 -0.145 0.000 1.291 59 G CA -0.651 44.383 45.100 -0.110 0.000 0.841 59 G HN -0.012 nan 8.290 nan 0.000 0.500 60 D N 1.515 121.869 120.400 -0.077 0.000 2.346 60 D HA 0.325 4.965 4.640 -0.000 0.000 0.260 60 D C -0.194 176.095 176.300 -0.017 0.000 1.252 60 D CA 0.552 54.522 54.000 -0.050 0.000 0.895 60 D CB 1.047 41.839 40.800 -0.013 0.000 1.097 60 D HN 0.418 nan 8.370 nan 0.000 0.489 61 D N 1.113 121.515 120.400 0.004 0.000 3.079 61 D HA -0.199 4.441 4.640 -0.000 0.000 0.214 61 D C -0.151 176.307 176.300 0.263 0.000 1.145 61 D CA 0.734 54.868 54.000 0.224 0.000 0.958 61 D CB -1.094 39.804 40.800 0.163 0.000 1.117 61 D HN 0.455 nan 8.370 nan 0.000 0.416 62 L N 0.715 121.912 121.223 -0.043 0.000 2.305 62 L HA 0.414 4.754 4.340 -0.000 0.000 0.284 62 L C -0.635 176.155 176.870 -0.133 0.000 1.013 62 L CA -0.767 54.102 54.840 0.048 0.000 0.819 62 L CB 0.978 43.037 42.059 0.000 0.000 1.227 62 L HN -0.169 nan 8.230 nan 0.000 0.417 63 Y N 1.091 121.453 120.300 0.103 0.000 2.462 63 Y HA 0.345 4.895 4.550 -0.000 0.000 0.346 63 Y C 0.006 176.002 175.900 0.161 0.000 0.976 63 Y CA -1.167 56.995 58.100 0.103 0.000 1.044 63 Y CB 1.776 40.279 38.460 0.072 0.000 1.230 63 Y HN 0.441 nan 8.280 nan 0.000 0.455 64 E N 2.738 123.092 120.200 0.256 0.000 2.081 64 E HA 0.534 4.884 4.350 -0.000 0.000 0.276 64 E C -1.599 175.114 176.600 0.188 0.000 0.950 64 E CA -0.469 56.062 56.400 0.219 0.000 0.776 64 E CB 0.996 30.798 29.700 0.171 0.000 1.094 64 E HN 0.518 nan 8.360 nan 0.000 0.402 65 V N 4.768 124.813 119.914 0.219 0.000 2.427 65 V HA 0.305 4.425 4.120 -0.000 0.000 0.286 65 V C -0.094 176.028 176.094 0.048 0.000 1.034 65 V CA -0.728 61.627 62.300 0.091 0.000 0.893 65 V CB 1.640 33.444 31.823 -0.033 0.000 0.982 65 V HN 0.487 nan 8.190 nan 0.000 0.452 66 V N 5.810 125.732 119.914 0.013 0.000 2.487 66 V HA 0.444 4.564 4.120 -0.000 0.000 0.298 66 V C -0.553 175.548 176.094 0.012 0.000 1.028 66 V CA -0.604 61.696 62.300 0.001 0.000 0.860 66 V CB 1.738 33.572 31.823 0.020 0.000 0.991 66 V HN 0.660 nan 8.190 nan 0.000 0.427 67 L N 6.003 127.241 121.223 0.025 0.000 2.280 67 L HA 0.602 4.942 4.340 -0.000 0.000 0.287 67 L C -0.274 176.651 176.870 0.092 0.000 1.023 67 L CA 0.052 54.939 54.840 0.079 0.000 0.819 67 L CB 1.120 43.253 42.059 0.123 0.000 1.212 67 L HN 0.561 nan 8.230 nan 0.000 0.420 68 N N 7.001 125.753 118.700 0.087 0.000 2.419 68 N HA 0.489 5.229 4.740 -0.000 0.000 0.277 68 N C -0.972 174.578 175.510 0.066 0.000 1.006 68 N CA -0.155 52.936 53.050 0.068 0.000 0.923 68 N CB 2.127 40.639 38.487 0.041 0.000 1.140 68 N HN 0.567 nan 8.380 nan 0.000 0.488 69 I N 0.651 121.271 120.570 0.083 0.000 2.498 69 I HA 0.193 4.363 4.170 -0.000 0.000 0.290 69 I C -0.308 175.853 176.117 0.074 0.000 1.032 69 I CA -0.498 60.848 61.300 0.078 0.000 1.073 69 I CB 2.041 40.185 38.000 0.240 0.000 1.251 69 I HN 0.267 nan 8.210 nan 0.000 0.426 70 S N 5.057 120.757 115.700 -0.001 0.000 2.519 70 S HA 0.732 5.202 4.470 -0.000 0.000 0.309 70 S C -1.026 173.647 174.600 0.121 0.000 1.100 70 S CA -0.433 57.797 58.200 0.051 0.000 1.059 70 S CB 1.497 64.694 63.200 -0.005 0.000 1.008 70 S HN 0.303 nan 8.310 nan 0.000 0.478 71 V N 4.585 124.623 119.914 0.207 0.000 2.577 71 V HA 0.564 4.684 4.120 -0.000 0.000 0.303 71 V C -0.477 175.735 176.094 0.197 0.000 1.042 71 V CA -0.632 61.837 62.300 0.282 0.000 0.872 71 V CB 1.794 33.861 31.823 0.408 0.000 0.998 71 V HN 0.893 nan 8.190 nan 0.000 0.423 72 E N 2.523 122.771 120.200 0.080 0.000 2.246 72 E HA 0.613 4.963 4.350 -0.000 0.000 0.266 72 E C -1.322 175.135 176.600 -0.238 0.000 0.880 72 E CA -0.394 55.960 56.400 -0.076 0.000 0.762 72 E CB 2.046 31.709 29.700 -0.062 0.000 1.180 72 E HN 0.631 nan 8.360 nan 0.000 0.416 73 T N 3.149 117.367 114.554 -0.561 0.000 2.812 73 T HA 0.434 4.784 4.350 -0.000 0.000 0.282 73 T C -0.671 173.694 174.700 -0.560 0.000 0.990 73 T CA -0.584 61.129 62.100 -0.644 0.000 0.960 73 T CB 1.381 69.604 68.868 -1.075 0.000 0.948 73 T HN 0.569 nan 8.240 nan 0.000 0.438 74 T N 1.037 115.350 114.554 -0.401 0.000 2.908 74 T HA 0.733 5.083 4.350 -0.000 0.000 0.290 74 T C -0.692 173.793 174.700 -0.360 0.000 1.034 74 T CA -0.986 60.918 62.100 -0.326 0.000 1.010 74 T CB 1.017 69.757 68.868 -0.214 0.000 1.068 74 T HN 0.151 nan 8.240 nan 0.000 0.481 75 L N 3.076 124.116 121.223 -0.305 0.000 2.265 75 L HA 0.309 4.649 4.340 -0.000 0.000 0.288 75 L C 1.877 178.634 176.870 -0.189 0.000 1.058 75 L CA -0.084 54.579 54.840 -0.295 0.000 0.809 75 L CB 0.730 42.670 42.059 -0.199 0.000 1.179 75 L HN 0.954 nan 8.230 nan 0.000 0.429 76 E N 1.560 121.651 120.200 -0.181 0.000 2.058 76 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 76 E C 0.151 176.703 176.600 -0.080 0.000 0.997 76 E CA 1.509 57.837 56.400 -0.120 0.000 0.801 76 E CB -0.242 29.392 29.700 -0.110 0.000 0.746 76 E HN 0.712 nan 8.360 nan 0.000 0.450 77 D N 0.887 121.247 120.400 -0.066 0.000 2.663 77 D HA -0.003 4.637 4.640 -0.000 0.000 0.243 77 D C 0.727 177.010 176.300 -0.028 0.000 1.218 77 D CA 0.583 54.560 54.000 -0.038 0.000 0.846 77 D CB 0.432 41.219 40.800 -0.022 0.000 1.014 77 D HN 0.252 nan 8.370 nan 0.000 0.476 78 S N -3.141 112.536 115.700 -0.039 0.000 2.099 78 S HA 0.260 4.730 4.470 -0.000 0.000 0.253 78 S C 1.727 176.305 174.600 -0.037 0.000 0.937 78 S CA 0.326 58.511 58.200 -0.025 0.000 1.507 78 S CB -0.481 62.713 63.200 -0.009 0.000 1.110 78 S HN 0.751 nan 8.310 nan 0.000 0.532 79 G N 1.684 110.448 108.800 -0.060 0.000 2.212 79 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.266 79 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.266 79 G C -0.349 174.506 174.900 -0.074 0.000 0.978 79 G CA 0.414 45.473 45.100 -0.068 0.000 0.632 79 G HN 0.653 nan 8.290 nan 0.000 0.537 80 D N 0.367 120.729 120.400 -0.063 0.000 2.472 80 D HA 0.370 5.010 4.640 -0.000 0.000 0.237 80 D C 0.965 177.200 176.300 -0.108 0.000 1.141 80 D CA 0.137 54.101 54.000 -0.060 0.000 0.875 80 D CB 1.243 42.026 40.800 -0.028 0.000 1.192 80 D HN 0.283 nan 8.370 nan 0.000 0.450 81 V N 1.957 121.808 119.914 -0.106 0.000 2.488 81 V HA 0.330 4.450 4.120 -0.000 0.000 0.277 81 V C 1.246 177.236 176.094 -0.172 0.000 1.046 81 V CA -0.219 61.985 62.300 -0.159 0.000 0.986 81 V CB 0.921 32.666 31.823 -0.130 0.000 0.989 81 V HN 0.705 nan 8.190 nan 0.000 0.475 82 A N 5.322 127.971 122.820 -0.285 0.000 1.878 82 A HA 0.470 4.790 4.320 -0.000 0.000 0.213 82 A C 0.530 177.928 177.584 -0.311 0.000 1.192 82 A CA 1.115 52.993 52.037 -0.265 0.000 0.619 82 A CB 0.074 18.857 19.000 -0.362 0.000 0.837 82 A HN 1.184 nan 8.150 nan 0.000 0.446 83 F N -2.585 117.147 119.950 -0.363 0.000 2.725 83 F HA 0.682 5.209 4.527 -0.000 0.000 0.309 83 F C -1.679 173.955 175.800 -0.278 0.000 1.132 83 F CA -2.230 55.526 58.000 -0.407 0.000 0.957 83 F CB 0.650 39.339 39.000 -0.518 0.000 1.286 83 F HN -0.101 nan 8.300 nan 0.000 0.440 84 I N 2.553 123.118 120.570 -0.008 0.000 2.509 84 I HA 0.529 4.699 4.170 -0.000 0.000 0.293 84 I C -0.965 175.217 176.117 0.108 0.000 1.020 84 I CA -0.760 60.569 61.300 0.049 0.000 1.088 84 I CB 1.333 39.316 38.000 -0.028 0.000 1.267 84 I HN 0.987 nan 8.210 nan 0.000 0.430 85 C N 6.177 125.628 119.300 0.253 0.000 2.516 85 C HA 0.549 5.009 4.460 -0.000 0.000 0.338 85 C C -0.690 174.430 174.990 0.217 0.000 1.132 85 C CA -0.194 59.004 59.018 0.300 0.000 1.310 85 C CB 1.007 29.015 27.740 0.447 0.000 1.898 85 C HN 0.894 nan 8.230 nan 0.000 0.452 86 E N 3.898 124.200 120.200 0.170 0.000 2.210 86 E HA 0.656 5.006 4.350 -0.000 0.000 0.266 86 E C -1.259 175.415 176.600 0.123 0.000 0.883 86 E CA -0.593 55.884 56.400 0.127 0.000 0.761 86 E CB 2.415 32.169 29.700 0.090 0.000 1.156 86 E HN 0.480 nan 8.360 nan 0.000 0.412 87 V N 2.912 122.894 119.914 0.114 0.000 2.656 87 V HA 0.314 4.434 4.120 -0.000 0.000 0.307 87 V C -0.536 175.608 176.094 0.083 0.000 1.051 87 V CA -0.785 61.574 62.300 0.099 0.000 0.893 87 V CB 2.105 33.991 31.823 0.105 0.000 0.999 87 V HN 0.548 nan 8.190 nan 0.000 0.426 88 K N 3.350 123.790 120.400 0.067 0.000 2.484 88 K HA 0.443 4.763 4.320 -0.000 0.000 0.226 88 K C -0.580 176.035 176.600 0.025 0.000 1.031 88 K CA -0.539 55.779 56.287 0.052 0.000 1.026 88 K CB 0.901 33.433 32.500 0.053 0.000 1.412 88 K HN 0.670 nan 8.250 nan 0.000 0.492 89 Q N 2.473 122.284 119.800 0.019 0.000 2.279 89 Q HA 0.527 4.867 4.340 -0.000 0.000 0.256 89 Q C -1.437 174.495 176.000 -0.113 0.000 0.937 89 Q CA -0.149 55.633 55.803 -0.035 0.000 0.933 89 Q CB 1.640 30.394 28.738 0.026 0.000 1.189 89 Q HN 0.626 nan 8.270 nan 0.000 0.417 90 A N 2.379 125.018 122.820 -0.302 0.000 2.485 90 A HA 1.002 5.322 4.320 -0.000 0.000 0.292 90 A C -0.635 176.554 177.584 -0.658 0.000 1.147 90 A CA -0.248 51.529 52.037 -0.433 0.000 0.750 90 A CB 1.846 20.537 19.000 -0.515 0.000 1.331 90 A HN 0.843 nan 8.150 nan 0.000 0.419 91 G N -1.058 107.483 108.800 -0.432 0.000 2.742 91 G HA2 0.560 4.520 3.960 -0.000 0.000 0.296 91 G HA3 0.560 4.520 3.960 -0.000 0.000 0.296 91 G C -1.816 172.911 174.900 -0.288 0.000 1.436 91 G CA -0.356 44.453 45.100 -0.485 0.000 0.928 91 G HN 0.964 nan 8.290 nan 0.000 0.520 92 V N 1.611 121.320 119.914 -0.341 0.000 2.370 92 V HA 0.633 4.753 4.120 -0.000 0.000 0.279 92 V C -0.830 175.071 176.094 -0.320 0.000 1.029 92 V CA -0.383 61.864 62.300 -0.088 0.000 0.870 92 V CB 0.511 32.361 31.823 0.046 0.000 0.984 92 V HN 0.516 nan 8.190 nan 0.000 0.451 93 F N 1.521 121.514 119.950 0.072 0.000 2.561 93 F HA 0.552 5.079 4.527 -0.000 0.000 0.321 93 F C 0.633 176.504 175.800 0.118 0.000 1.065 93 F CA -0.831 57.203 58.000 0.057 0.000 0.934 93 F CB 1.910 40.913 39.000 0.005 0.000 1.215 93 F HN 0.218 nan 8.300 nan 0.000 0.471 94 T N 4.129 118.840 114.554 0.263 0.000 2.753 94 T HA 0.649 4.999 4.350 -0.000 0.000 0.297 94 T C -0.337 174.467 174.700 0.173 0.000 0.981 94 T CA -0.205 62.019 62.100 0.207 0.000 0.956 94 T CB -0.195 68.746 68.868 0.123 0.000 0.936 94 T HN 0.292 nan 8.240 nan 0.000 0.463 95 I N 3.212 123.886 120.570 0.173 0.000 2.498 95 I HA 0.625 4.795 4.170 -0.000 0.000 0.290 95 I C -0.077 176.068 176.117 0.046 0.000 1.032 95 I CA -0.721 60.583 61.300 0.006 0.000 1.073 95 I CB 2.080 39.926 38.000 -0.257 0.000 1.251 95 I HN 0.661 nan 8.210 nan 0.000 0.426 96 S N 2.730 118.442 115.700 0.020 0.000 2.552 96 S HA 0.738 5.208 4.470 -0.000 0.000 0.272 96 S C -0.090 174.519 174.600 0.016 0.000 1.150 96 S CA -0.106 58.119 58.200 0.041 0.000 0.849 96 S CB 1.798 65.041 63.200 0.072 0.000 1.113 96 S HN 1.504 nan 8.310 nan 0.000 0.458 97 G N 0.762 109.574 108.800 0.019 0.000 2.203 97 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.231 97 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.231 97 G C -0.545 174.355 174.900 -0.001 0.000 1.058 97 G CA 0.144 45.250 45.100 0.011 0.000 0.781 97 G HN 1.055 nan 8.290 nan 0.000 0.496 98 L N -1.014 120.206 121.223 -0.005 0.000 2.401 98 L HA 0.678 5.018 4.340 -0.000 0.000 0.266 98 L C 0.167 177.039 176.870 0.004 0.000 0.991 98 L CA -1.323 53.509 54.840 -0.013 0.000 0.818 98 L CB 1.857 43.893 42.059 -0.038 0.000 1.321 98 L HN 0.040 nan 8.230 nan 0.000 0.413 99 E N 0.728 120.934 120.200 0.010 0.000 2.392 99 E HA 0.027 4.377 4.350 -0.000 0.000 0.259 99 E C 0.313 176.937 176.600 0.040 0.000 1.108 99 E CA -0.016 56.399 56.400 0.025 0.000 0.916 99 E CB 0.743 30.458 29.700 0.025 0.000 0.989 99 E HN 0.456 nan 8.360 nan 0.000 0.432 100 D N 1.354 121.786 120.400 0.054 0.000 2.191 100 D HA -0.218 4.422 4.640 -0.000 0.000 0.190 100 D C 1.640 178.010 176.300 0.117 0.000 1.007 100 D CA 1.700 55.748 54.000 0.079 0.000 0.865 100 D CB -0.246 40.600 40.800 0.077 0.000 0.929 100 D HN 0.239 nan 8.370 nan 0.000 0.447 101 V N 0.718 120.707 119.914 0.124 0.000 2.323 101 V HA -0.208 3.912 4.120 -0.000 0.000 0.244 101 V C 2.475 178.678 176.094 0.182 0.000 1.041 101 V CA 1.377 63.799 62.300 0.204 0.000 1.025 101 V CB -0.564 31.366 31.823 0.178 0.000 0.656 101 V HN 0.161 nan 8.190 nan 0.000 0.451 102 Q N -0.519 119.323 119.800 0.071 0.000 2.077 102 Q HA -0.275 4.065 4.340 -0.000 0.000 0.206 102 Q C 2.225 178.217 176.000 -0.014 0.000 0.989 102 Q CA 2.142 57.942 55.803 -0.004 0.000 0.853 102 Q CB -0.516 28.209 28.738 -0.022 0.000 0.907 102 Q HN 0.600 nan 8.270 nan 0.000 0.418 103 M N 0.610 120.205 119.600 -0.008 0.000 2.117 103 M HA -0.061 4.419 4.480 -0.000 0.000 0.262 103 M C 1.992 178.253 176.300 -0.065 0.000 1.065 103 M CA 1.753 57.013 55.300 -0.067 0.000 1.114 103 M CB -0.428 32.137 32.600 -0.059 0.000 1.361 103 M HN 0.161 nan 8.290 nan 0.000 0.408 104 A N -1.061 121.798 122.820 0.066 0.000 1.933 104 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 104 A C 2.297 179.902 177.584 0.036 0.000 1.175 104 A CA 1.954 54.065 52.037 0.124 0.000 0.628 104 A CB -1.351 17.916 19.000 0.444 0.000 0.814 104 A HN 0.784 nan 8.150 nan 0.000 0.444 105 H N -0.925 118.002 119.070 -0.238 0.000 2.389 105 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 105 H C 2.233 177.278 175.328 -0.472 0.000 1.081 105 H CA 1.861 57.408 56.048 -0.835 0.000 1.345 105 H CB -0.451 28.622 29.762 -1.147 0.000 1.393 105 H HN 0.501 nan 8.280 nan 0.000 0.520 106 C N 0.821 119.942 119.300 -0.298 0.000 2.440 106 C HA -0.029 4.431 4.460 -0.000 0.000 0.278 106 C C 2.885 177.621 174.990 -0.424 0.000 1.295 106 C CA 0.630 59.448 59.018 -0.333 0.000 1.738 106 C CB -1.307 26.292 27.740 -0.236 0.000 1.987 106 C HN 0.554 nan 8.230 nan 0.000 0.492 107 L N 0.600 121.601 121.223 -0.370 0.000 2.375 107 L HA 0.049 4.389 4.340 -0.000 0.000 0.215 107 L C 2.557 179.215 176.870 -0.353 0.000 1.108 107 L CA 1.729 56.351 54.840 -0.364 0.000 0.830 107 L CB -0.544 41.343 42.059 -0.287 0.000 0.959 107 L HN 0.543 nan 8.230 nan 0.000 0.457 108 T N -6.375 107.967 114.554 -0.354 0.000 3.001 108 T HA 0.093 4.443 4.350 -0.000 0.000 0.251 108 T C 1.506 176.063 174.700 -0.239 0.000 1.040 108 T CA 0.584 62.521 62.100 -0.271 0.000 0.985 108 T CB 0.759 69.489 68.868 -0.231 0.000 1.011 108 T HN 0.125 nan 8.240 nan 0.000 0.509 109 S N -0.074 115.367 115.700 -0.431 0.000 3.608 109 S HA 0.149 4.619 4.470 -0.000 0.000 0.234 109 S C 1.821 176.095 174.600 -0.543 0.000 1.077 109 S CA -0.003 57.931 58.200 -0.443 0.000 0.827 109 S CB -0.237 62.597 63.200 -0.610 0.000 0.964 109 S HN 0.346 nan 8.310 nan 0.000 0.547 110 Q N 0.497 119.929 119.800 -0.614 0.000 1.985 110 Q HA -0.186 4.154 4.340 -0.000 0.000 0.207 110 Q C 2.417 178.158 176.000 -0.432 0.000 0.996 110 Q CA 2.246 57.794 55.803 -0.426 0.000 0.851 110 Q CB -0.588 27.942 28.738 -0.346 0.000 0.921 110 Q HN 0.632 nan 8.270 nan 0.000 0.418 111 C N 0.109 119.075 119.300 -0.556 0.000 2.436 111 C HA -0.104 4.356 4.460 -0.000 0.000 0.277 111 C C -0.296 174.398 174.990 -0.493 0.000 1.241 111 C CA 0.685 59.285 59.018 -0.697 0.000 1.721 111 C CB -1.514 25.597 27.740 -1.048 0.000 2.043 111 C HN 0.425 nan 8.230 nan 0.000 0.472 112 P HA -0.143 nan 4.420 nan 0.000 0.216 112 P C 1.372 178.152 177.300 -0.867 0.000 1.150 112 P CA 1.418 64.116 63.100 -0.670 0.000 0.843 112 P CB -0.405 30.775 31.700 -0.866 0.000 0.787 113 N N -0.943 117.193 118.700 -0.942 0.000 2.244 113 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 113 N C 1.592 177.073 175.510 -0.048 0.000 1.016 113 N CA 1.138 53.897 53.050 -0.484 0.000 0.866 113 N CB -0.265 38.085 38.487 -0.228 0.000 0.980 113 N HN 0.138 nan 8.380 nan 0.000 0.430 114 M N 0.310 119.880 119.600 -0.050 0.000 2.254 114 M HA -0.060 4.420 4.480 -0.000 0.000 0.265 114 M C 1.919 178.386 176.300 0.280 0.000 1.066 114 M CA 0.916 56.296 55.300 0.135 0.000 1.123 114 M CB 0.050 32.752 32.600 0.171 0.000 1.388 114 M HN 0.150 nan 8.290 nan 0.000 0.425 115 L N -1.461 119.883 121.223 0.202 0.000 2.240 115 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 115 L C 2.316 179.390 176.870 0.340 0.000 1.106 115 L CA 0.452 55.452 54.840 0.266 0.000 0.793 115 L CB -0.622 41.503 42.059 0.110 0.000 0.927 115 L HN 0.172 nan 8.230 nan 0.000 0.446 116 F N 2.747 122.791 119.950 0.158 0.000 2.043 116 F HA -0.185 4.342 4.527 -0.000 0.000 0.297 116 F C -0.421 175.487 175.800 0.180 0.000 1.118 116 F CA 1.893 60.032 58.000 0.232 0.000 1.202 116 F CB -1.656 37.561 39.000 0.362 0.000 0.965 116 F HN 0.036 nan 8.300 nan 0.000 0.482 117 P HA -0.240 nan 4.420 nan 0.000 0.217 117 P C 1.370 178.511 177.300 -0.265 0.000 1.148 117 P CA 1.970 64.923 63.100 -0.245 0.000 0.828 117 P CB -0.510 31.108 31.700 -0.136 0.000 0.783 118 Y N 0.663 120.911 120.300 -0.087 0.000 2.163 118 Y HA -0.088 4.462 4.550 -0.000 0.000 0.288 118 Y C 2.902 178.747 175.900 -0.092 0.000 1.136 118 Y CA 1.455 59.513 58.100 -0.069 0.000 1.147 118 Y CB -1.381 37.059 38.460 -0.035 0.000 0.987 118 Y HN -0.060 nan 8.280 nan 0.000 0.509 119 A N 0.107 122.972 122.820 0.075 0.000 1.933 119 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 119 A C 2.238 179.768 177.584 -0.089 0.000 1.175 119 A CA 1.733 53.782 52.037 0.020 0.000 0.628 119 A CB -0.707 18.342 19.000 0.082 0.000 0.814 119 A HN 0.420 nan 8.150 nan 0.000 0.444 120 R N -0.564 119.754 120.500 -0.303 0.000 2.083 120 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 120 R C 2.276 178.474 176.300 -0.171 0.000 1.137 120 R CA 1.683 57.579 56.100 -0.340 0.000 0.951 120 R CB -0.232 29.702 30.300 -0.610 0.000 0.851 120 R HN 0.566 nan 8.270 nan 0.000 0.434 121 E N 0.645 120.752 120.200 -0.154 0.000 2.153 121 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 121 E C 1.888 178.446 176.600 -0.070 0.000 0.988 121 E CA 0.945 57.282 56.400 -0.105 0.000 0.811 121 E CB -0.059 29.576 29.700 -0.107 0.000 0.746 121 E HN 0.263 nan 8.360 nan 0.000 0.466 122 L N 0.335 121.533 121.223 -0.042 0.000 2.056 122 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 122 L C 2.375 179.219 176.870 -0.044 0.000 1.078 122 L CA 1.237 56.061 54.840 -0.025 0.000 0.749 122 L CB -0.648 41.420 42.059 0.015 0.000 0.901 122 L HN -0.070 nan 8.230 nan 0.000 0.433 123 V N -0.098 119.801 119.914 -0.024 0.000 2.295 123 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 123 V C 2.799 178.846 176.094 -0.078 0.000 1.049 123 V CA 1.804 64.098 62.300 -0.010 0.000 1.024 123 V CB -1.170 30.686 31.823 0.055 0.000 0.648 123 V HN 0.736 nan 8.190 nan 0.000 0.447 124 S N 0.469 116.124 115.700 -0.075 0.000 2.382 124 S HA -0.275 4.195 4.470 -0.000 0.000 0.228 124 S C 1.967 176.490 174.600 -0.129 0.000 1.027 124 S CA 1.733 59.881 58.200 -0.087 0.000 0.991 124 S CB -0.783 62.376 63.200 -0.069 0.000 0.823 124 S HN 0.625 nan 8.310 nan 0.000 0.469 125 N N 1.913 120.536 118.700 -0.128 0.000 2.058 125 N HA -0.035 4.705 4.740 -0.000 0.000 0.191 125 N C 1.810 177.181 175.510 -0.233 0.000 1.037 125 N CA 1.763 54.727 53.050 -0.144 0.000 0.848 125 N CB -0.525 37.897 38.487 -0.107 0.000 1.021 125 N HN 0.489 nan 8.380 nan 0.000 0.422 126 L N 0.478 121.515 121.223 -0.309 0.000 2.046 126 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 126 L C 2.509 178.819 176.870 -0.933 0.000 1.077 126 L CA 0.723 55.198 54.840 -0.609 0.000 0.747 126 L CB -0.407 41.294 42.059 -0.596 0.000 0.896 126 L HN -0.018 nan 8.230 nan 0.000 0.432 127 V N 0.138 119.672 119.914 -0.633 0.000 2.343 127 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 127 V C 2.236 178.208 176.094 -0.203 0.000 1.051 127 V CA 2.167 64.189 62.300 -0.464 0.000 1.036 127 V CB -0.785 30.814 31.823 -0.374 0.000 0.654 127 V HN 0.537 nan 8.190 nan 0.000 0.451 128 N N 0.416 118.999 118.700 -0.194 0.000 2.205 128 N HA -0.193 4.547 4.740 -0.000 0.000 0.186 128 N C 1.894 177.304 175.510 -0.167 0.000 1.015 128 N CA 1.420 54.385 53.050 -0.142 0.000 0.862 128 N CB -0.204 38.208 38.487 -0.126 0.000 0.986 128 N HN 0.406 nan 8.380 nan 0.000 0.429 129 R N -1.229 119.135 120.500 -0.226 0.000 2.237 129 R HA 0.060 4.400 4.340 -0.000 0.000 0.219 129 R C 1.631 177.856 176.300 -0.126 0.000 1.080 129 R CA 1.037 57.026 56.100 -0.186 0.000 0.995 129 R CB -0.163 30.005 30.300 -0.219 0.000 0.875 129 R HN 0.225 nan 8.270 nan 0.000 0.462 130 G N 0.493 109.234 108.800 -0.099 0.000 3.141 130 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.218 130 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.218 130 G C 0.344 175.036 174.900 -0.347 0.000 1.170 130 G CA 0.443 45.560 45.100 0.028 0.000 0.769 130 G HN 0.303 nan 8.290 nan 0.000 0.546 131 T N -2.350 112.037 114.554 -0.279 0.000 4.039 131 T HA -0.260 4.090 4.350 -0.000 0.000 0.352 131 T C 0.117 174.520 174.700 -0.495 0.000 0.756 131 T CA 0.611 62.488 62.100 -0.371 0.000 1.923 131 T CB -2.973 65.632 68.868 -0.438 0.000 1.848 131 T HN 0.207 nan 8.240 nan 0.000 0.835 132 F N 1.636 121.546 119.950 -0.067 0.000 2.440 132 F HA 0.619 5.146 4.527 0.000 0.000 0.328 132 F C -1.474 174.189 175.800 -0.227 0.000 1.070 132 F CA -2.656 55.257 58.000 -0.145 0.000 1.011 132 F CB 1.022 40.117 39.000 0.158 0.000 1.226 132 F HN -0.019 nan 8.300 nan 0.000 0.491 133 P HA 0.072 nan 4.420 nan 0.000 0.268 133 P C -0.826 176.514 177.300 0.067 0.000 1.205 133 P CA -0.287 62.739 63.100 -0.122 0.000 0.771 133 P CB 0.471 32.026 31.700 -0.241 0.000 0.858 134 A N 3.034 125.873 122.820 0.032 0.000 2.616 134 A HA 0.061 4.381 4.320 -0.000 0.000 0.234 134 A C 0.036 177.688 177.584 0.112 0.000 1.024 134 A CA 0.427 52.493 52.037 0.049 0.000 0.758 134 A CB -0.756 18.255 19.000 0.017 0.000 0.939 134 A HN 0.599 nan 8.150 nan 0.000 0.510 135 L N 3.324 124.605 121.223 0.098 0.000 2.427 135 L HA 0.442 4.782 4.340 -0.000 0.000 0.264 135 L C -1.207 175.696 176.870 0.055 0.000 0.989 135 L CA -0.342 54.574 54.840 0.127 0.000 0.865 135 L CB 1.251 43.446 42.059 0.226 0.000 1.209 135 L HN 0.619 nan 8.230 nan 0.000 0.430 136 N N 6.126 124.846 118.700 0.033 0.000 2.558 136 N HA 0.366 5.106 4.740 -0.000 0.000 0.242 136 N C -0.598 174.908 175.510 -0.008 0.000 0.979 136 N CA -0.407 52.642 53.050 -0.003 0.000 0.931 136 N CB 1.914 40.398 38.487 -0.006 0.000 1.122 136 N HN 0.613 nan 8.380 nan 0.000 0.508 137 L N 1.351 122.556 121.223 -0.030 0.000 2.615 137 L HA -0.074 4.266 4.340 -0.000 0.000 0.284 137 L C 1.031 177.929 176.870 0.047 0.000 1.237 137 L CA 0.583 55.389 54.840 -0.057 0.000 0.905 137 L CB 0.033 42.066 42.059 -0.043 0.000 1.149 137 L HN 0.351 nan 8.230 nan 0.000 0.499 138 S N 3.952 119.634 115.700 -0.029 0.000 2.579 138 S HA 0.191 4.661 4.470 -0.000 0.000 0.275 138 S C -1.995 172.652 174.600 0.078 0.000 1.345 138 S CA -0.935 57.273 58.200 0.013 0.000 1.031 138 S CB 0.637 63.803 63.200 -0.056 0.000 0.892 138 S HN 0.438 nan 8.310 nan 0.000 0.529 139 P HA 0.092 nan 4.420 nan 0.000 0.265 139 P C -1.200 175.930 177.300 -0.283 0.000 1.187 139 P CA -0.024 63.058 63.100 -0.030 0.000 0.766 139 P CB 0.328 32.032 31.700 0.007 0.000 0.820 140 V N 3.832 123.355 119.914 -0.653 0.000 2.417 140 V HA 0.240 4.360 4.120 -0.000 0.000 0.291 140 V C 0.434 176.162 176.094 -0.610 0.000 1.024 140 V CA -0.606 61.259 62.300 -0.725 0.000 0.861 140 V CB 1.510 32.617 31.823 -1.194 0.000 0.985 140 V HN 0.531 nan 8.190 nan 0.000 0.436 141 N N 3.776 122.241 118.700 -0.391 0.000 2.482 141 N HA 0.210 4.950 4.740 -0.000 0.000 0.242 141 N C 0.525 175.898 175.510 -0.227 0.000 1.100 141 N CA -0.085 52.844 53.050 -0.201 0.000 0.946 141 N CB 0.452 38.880 38.487 -0.098 0.000 1.227 141 N HN 0.575 nan 8.380 nan 0.000 0.508 142 F N 0.918 120.818 119.950 -0.083 0.000 2.546 142 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 142 F C 1.841 177.637 175.800 -0.007 0.000 1.120 142 F CA 0.369 58.330 58.000 -0.066 0.000 1.456 142 F CB 0.302 39.234 39.000 -0.114 0.000 1.088 142 F HN 0.376 nan 8.300 nan 0.000 0.572 143 D N 0.247 120.747 120.400 0.166 0.000 2.219 143 D HA -0.120 4.520 4.640 -0.000 0.000 0.205 143 D C 2.339 178.767 176.300 0.213 0.000 0.970 143 D CA 1.116 55.246 54.000 0.218 0.000 0.851 143 D CB -0.200 40.717 40.800 0.194 0.000 0.943 143 D HN 0.301 nan 8.370 nan 0.000 0.488 144 A N 0.791 123.675 122.820 0.107 0.000 1.972 144 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 144 A C 2.271 179.910 177.584 0.091 0.000 1.169 144 A CA 0.682 52.761 52.037 0.069 0.000 0.635 144 A CB -0.586 18.417 19.000 0.005 0.000 0.810 144 A HN 0.203 nan 8.150 nan 0.000 0.446 145 L N -1.889 119.404 121.223 0.116 0.000 2.478 145 L HA -0.023 4.317 4.340 -0.000 0.000 0.223 145 L C 2.215 179.221 176.870 0.227 0.000 1.140 145 L CA 0.494 55.420 54.840 0.145 0.000 0.842 145 L CB -0.284 41.874 42.059 0.166 0.000 0.953 145 L HN 0.527 nan 8.230 nan 0.000 0.452 146 F N -0.017 119.989 119.950 0.093 0.000 2.220 146 F HA -0.041 4.486 4.527 -0.000 0.000 0.290 146 F C 2.135 178.028 175.800 0.155 0.000 1.080 146 F CA 0.955 59.029 58.000 0.123 0.000 1.318 146 F CB -0.313 38.765 39.000 0.130 0.000 1.063 146 F HN -0.267 nan 8.300 nan 0.000 0.498 147 V N 0.967 120.875 119.914 -0.011 0.000 2.392 147 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 147 V C 2.201 178.228 176.094 -0.112 0.000 1.059 147 V CA 2.362 64.582 62.300 -0.133 0.000 1.051 147 V CB -0.792 31.027 31.823 -0.007 0.000 0.658 147 V HN 0.367 nan 8.190 nan 0.000 0.455 148 E N -0.959 119.230 120.200 -0.018 0.000 2.072 148 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 148 E C 2.135 178.732 176.600 -0.004 0.000 0.985 148 E CA 1.540 57.938 56.400 -0.003 0.000 0.801 148 E CB -0.289 29.434 29.700 0.038 0.000 0.750 148 E HN 0.732 nan 8.360 nan 0.000 0.452 149 Y N 1.246 121.495 120.300 -0.086 0.000 2.181 149 Y HA -0.250 4.300 4.550 -0.000 0.000 0.288 149 Y C 2.126 177.947 175.900 -0.130 0.000 1.146 149 Y CA 1.388 59.446 58.100 -0.072 0.000 1.164 149 Y CB 0.003 38.461 38.460 -0.004 0.000 0.982 149 Y HN -0.029 nan 8.280 nan 0.000 0.515 150 M N 0.633 120.078 119.600 -0.259 0.000 2.080 150 M HA -0.205 4.275 4.480 -0.000 0.000 0.260 150 M C 0.747 176.883 176.300 -0.273 0.000 1.068 150 M CA 1.162 56.264 55.300 -0.329 0.000 1.109 150 M CB -1.569 30.796 32.600 -0.391 0.000 1.342 150 M HN 0.235 nan 8.290 nan 0.000 0.405 151 N N 0.000 118.576 118.700 -0.206 0.000 1.763 151 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 151 N CA 0.000 52.959 53.050 -0.152 0.000 0.885 151 N CB 0.000 38.423 38.487 -0.106 0.000 1.341 151 N HN 0.000 nan 8.380 nan 0.000 0.667