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 2f4e_1_B DATA FIRST_RESID 34 DATA SEQUENCE GNVPPKVDSE AEVLDEKVSK QIIKEGHGSK PSKYSTCFLH YRAWTKNSQH DATA SEQUENCE KFEDTWHEQQ PIELVLGKEK KELAGLAIGV ASMKSGERAL VHVGWELAYG DATA SEQUENCE KEGNFSFPNV PPMADLLYEV EVIGFDE 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 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 34 G C 0.000 174.931 174.900 0.052 0.000 0.946 34 G CA 0.000 45.113 45.100 0.021 0.000 0.502 35 N N 0.915 119.692 118.700 0.128 0.000 2.648 35 N HA 0.373 5.110 4.740 -0.006 0.000 0.261 35 N C -1.285 174.432 175.510 0.346 0.000 1.138 35 N CA -0.334 52.888 53.050 0.287 0.000 0.804 35 N CB 2.292 40.928 38.487 0.248 0.000 1.237 35 N HN 0.622 nan 8.380 nan 0.000 0.532 36 V N 3.887 124.023 119.914 0.370 0.000 2.385 36 V HA 0.450 4.567 4.120 -0.006 0.000 0.277 36 V C -2.122 173.803 176.094 -0.280 0.000 1.012 36 V CA -1.645 60.693 62.300 0.063 0.000 0.832 36 V CB 1.481 33.326 31.823 0.036 0.000 1.028 36 V HN 0.344 nan 8.190 nan 0.000 0.436 37 P HA 0.322 nan 4.420 nan 0.000 0.278 37 P C -2.732 174.167 177.300 -0.668 0.000 1.270 37 P CA -0.461 61.792 63.100 -1.412 0.000 0.800 37 P CB -0.164 30.893 31.700 -1.073 0.000 1.142 38 P HA 0.523 nan 4.420 nan 0.000 0.289 38 P C -1.344 175.846 177.300 -0.185 0.000 1.302 38 P CA -0.535 62.402 63.100 -0.271 0.000 0.923 38 P CB 1.374 32.952 31.700 -0.203 0.000 1.238 39 K N 0.458 120.795 120.400 -0.105 0.000 2.541 39 K HA 0.606 4.922 4.320 -0.006 0.000 0.250 39 K C -1.358 175.226 176.600 -0.027 0.000 0.950 39 K CA -0.688 55.564 56.287 -0.057 0.000 0.805 39 K CB 1.290 33.755 32.500 -0.058 0.000 1.166 39 K HN 0.345 nan 8.250 nan 0.000 0.430 40 V N 2.994 122.909 119.914 0.003 0.000 2.604 40 V HA 0.246 4.362 4.120 -0.006 0.000 0.305 40 V C 0.346 176.447 176.094 0.012 0.000 1.043 40 V CA -0.540 61.768 62.300 0.013 0.000 0.888 40 V CB 1.768 33.613 31.823 0.035 0.000 0.995 40 V HN 1.005 nan 8.190 nan 0.000 0.429 41 D N 1.657 122.058 120.400 0.003 0.000 2.119 41 D HA 0.011 4.648 4.640 -0.006 0.000 0.199 41 D C 0.908 177.208 176.300 0.001 0.000 0.987 41 D CA 1.828 55.827 54.000 -0.002 0.000 0.858 41 D CB 0.163 40.961 40.800 -0.004 0.000 1.008 41 D HN 0.566 nan 8.370 nan 0.000 0.450 42 S N -2.596 113.108 115.700 0.006 0.000 2.761 42 S HA 0.363 4.829 4.470 -0.006 0.000 0.290 42 S C -1.893 172.714 174.600 0.012 0.000 1.222 42 S CA -0.102 58.102 58.200 0.007 0.000 0.954 42 S CB 1.143 64.339 63.200 -0.006 0.000 1.281 42 S HN 0.456 nan 8.310 nan 0.000 0.527 43 E N -0.338 119.866 120.200 0.007 0.000 5.688 43 E HA 0.044 4.390 4.350 -0.006 0.000 0.186 43 E C -0.887 175.723 176.600 0.018 0.000 1.158 43 E CA 0.546 56.951 56.400 0.008 0.000 1.304 43 E CB -1.597 28.108 29.700 0.008 0.000 0.990 43 E HN 0.937 nan 8.360 nan 0.000 0.358 44 A N 4.172 126.998 122.820 0.011 0.000 2.289 44 A HA 0.531 4.847 4.320 -0.006 0.000 0.298 44 A C 0.144 177.739 177.584 0.019 0.000 1.208 44 A CA -0.226 51.826 52.037 0.024 0.000 0.845 44 A CB 0.572 19.567 19.000 -0.010 0.000 1.125 44 A HN 0.475 nan 8.150 nan 0.000 0.517 45 E N 1.648 121.866 120.200 0.030 0.000 2.227 45 E HA 0.393 4.740 4.350 -0.006 0.000 0.282 45 E C -0.967 175.643 176.600 0.017 0.000 1.015 45 E CA -0.739 55.671 56.400 0.017 0.000 0.823 45 E CB 1.800 31.509 29.700 0.016 0.000 1.081 45 E HN 0.351 nan 8.360 nan 0.000 0.396 46 V N 5.158 125.075 119.914 0.005 0.000 2.389 46 V HA 0.037 4.153 4.120 -0.006 0.000 0.264 46 V C 0.930 177.021 176.094 -0.006 0.000 1.049 46 V CA 0.030 62.331 62.300 0.000 0.000 0.932 46 V CB 0.239 32.057 31.823 -0.008 0.000 1.011 46 V HN 0.705 nan 8.190 nan 0.000 0.475 47 L N 2.690 123.910 121.223 -0.005 0.000 2.513 47 L HA 0.428 4.765 4.340 -0.006 0.000 0.222 47 L C 0.518 177.373 176.870 -0.025 0.000 1.096 47 L CA 0.494 55.324 54.840 -0.017 0.000 0.857 47 L CB 0.172 42.220 42.059 -0.018 0.000 1.026 47 L HN 0.681 nan 8.230 nan 0.000 0.469 48 D N -1.999 118.388 120.400 -0.022 0.000 2.710 48 D HA 0.068 4.705 4.640 -0.006 0.000 0.276 48 D C 0.326 176.607 176.300 -0.032 0.000 1.267 48 D CA -0.518 53.464 54.000 -0.031 0.000 0.772 48 D CB 1.017 41.795 40.800 -0.038 0.000 1.299 48 D HN -0.128 nan 8.370 nan 0.000 0.421 49 E N -0.227 119.947 120.200 -0.042 0.000 2.085 49 E HA -0.124 4.223 4.350 -0.006 0.000 0.194 49 E C 0.450 177.016 176.600 -0.057 0.000 0.994 49 E CA 0.913 57.284 56.400 -0.048 0.000 0.801 49 E CB 0.176 29.841 29.700 -0.059 0.000 0.743 49 E HN 0.139 nan 8.360 nan 0.000 0.453 50 K N 0.459 120.817 120.400 -0.069 0.000 2.570 50 K HA 0.247 4.563 4.320 -0.006 0.000 0.210 50 K C -0.594 175.991 176.600 -0.026 0.000 1.048 50 K CA -0.077 56.163 56.287 -0.078 0.000 1.167 50 K CB 1.164 33.578 32.500 -0.144 0.000 0.892 50 K HN -0.098 nan 8.250 nan 0.000 0.480 51 V N 0.541 120.453 119.914 -0.004 0.000 2.817 51 V HA 0.369 4.486 4.120 -0.006 0.000 0.303 51 V C -0.814 175.305 176.094 0.042 0.000 1.151 51 V CA -0.904 61.414 62.300 0.030 0.000 0.929 51 V CB 2.245 34.072 31.823 0.006 0.000 1.030 51 V HN 0.341 nan 8.190 nan 0.000 0.427 52 S N 3.480 119.236 115.700 0.093 0.000 2.579 52 S HA 0.863 5.330 4.470 -0.006 0.000 0.272 52 S C -1.204 173.493 174.600 0.162 0.000 1.141 52 S CA -0.893 57.367 58.200 0.100 0.000 0.843 52 S CB 2.696 65.944 63.200 0.080 0.000 1.122 52 S HN 0.800 nan 8.310 nan 0.000 0.468 53 K N 0.339 120.814 120.400 0.124 0.000 2.435 53 K HA 0.492 4.809 4.320 -0.006 0.000 0.251 53 K C -1.622 175.048 176.600 0.117 0.000 0.954 53 K CA -0.530 55.827 56.287 0.117 0.000 0.820 53 K CB 1.929 34.462 32.500 0.054 0.000 1.292 53 K HN 0.820 nan 8.250 nan 0.000 0.436 54 Q N 3.531 123.399 119.800 0.113 0.000 2.303 54 Q HA 0.357 4.694 4.340 -0.006 0.000 0.267 54 Q C -0.772 175.265 176.000 0.061 0.000 1.011 54 Q CA -0.554 55.304 55.803 0.093 0.000 0.740 54 Q CB 1.927 30.748 28.738 0.138 0.000 1.250 54 Q HN 0.544 nan 8.270 nan 0.000 0.458 55 I N 3.325 123.921 120.570 0.043 0.000 2.556 55 I HA -0.000 4.166 4.170 -0.006 0.000 0.284 55 I C 1.006 177.141 176.117 0.030 0.000 1.114 55 I CA 0.383 61.703 61.300 0.033 0.000 1.418 55 I CB 0.637 38.649 38.000 0.021 0.000 1.394 55 I HN 0.691 nan 8.210 nan 0.000 0.552 56 I N 4.195 124.785 120.570 0.033 0.000 2.947 56 I HA 0.103 4.270 4.170 -0.006 0.000 0.263 56 I C 0.912 177.041 176.117 0.021 0.000 1.130 56 I CA 0.534 61.850 61.300 0.027 0.000 1.448 56 I CB 0.160 38.179 38.000 0.033 0.000 1.222 56 I HN 0.463 nan 8.210 nan 0.000 0.453 57 K N 1.892 122.307 120.400 0.025 0.000 2.443 57 K HA 0.338 4.654 4.320 -0.006 0.000 0.252 57 K C -1.155 175.443 176.600 -0.004 0.000 0.933 57 K CA -0.347 55.948 56.287 0.014 0.000 0.792 57 K CB 2.357 34.875 32.500 0.029 0.000 1.185 57 K HN -0.023 nan 8.250 nan 0.000 0.425 58 E N 0.816 120.993 120.200 -0.038 0.000 2.343 58 E HA 0.353 4.699 4.350 -0.006 0.000 0.269 58 E C -0.014 176.483 176.600 -0.172 0.000 1.047 58 E CA -0.251 56.099 56.400 -0.084 0.000 0.874 58 E CB 1.022 30.665 29.700 -0.095 0.000 1.033 58 E HN 0.735 nan 8.360 nan 0.000 0.409 59 G N 1.523 110.221 108.800 -0.170 0.000 2.705 59 G HA2 0.378 4.335 3.960 -0.006 0.000 0.299 59 G HA3 0.378 4.335 3.960 -0.006 0.000 0.299 59 G C -1.111 173.559 174.900 -0.384 0.000 1.315 59 G CA -0.369 44.597 45.100 -0.223 0.000 1.045 59 G HN 0.575 nan 8.290 nan 0.000 0.517 60 H N -2.119 116.968 119.070 0.030 0.000 2.771 60 H HA 0.667 5.220 4.556 -0.005 0.000 0.344 60 H C 0.915 176.267 175.328 0.038 0.000 1.260 60 H CA 0.278 56.341 56.048 0.026 0.000 1.276 60 H CB 1.294 31.061 29.762 0.009 0.000 1.881 60 H HN 1.187 nan 8.280 nan 0.000 0.615 61 G N 0.064 108.977 108.800 0.189 0.000 2.552 61 G HA2 -0.186 3.770 3.960 -0.006 0.000 0.265 61 G HA3 -0.186 3.770 3.960 -0.006 0.000 0.265 61 G C -0.362 174.622 174.900 0.139 0.000 1.234 61 G CA -0.056 45.126 45.100 0.137 0.000 0.944 61 G HN 1.098 nan 8.290 nan 0.000 0.568 62 S N -0.628 115.182 115.700 0.183 0.000 2.638 62 S HA 0.752 5.218 4.470 -0.006 0.000 0.302 62 S C -0.192 174.536 174.600 0.214 0.000 1.096 62 S CA -0.471 57.819 58.200 0.151 0.000 0.953 62 S CB 2.174 65.434 63.200 0.099 0.000 1.107 62 S HN 0.862 nan 8.310 nan 0.000 0.503 63 K N 1.818 122.261 120.400 0.072 0.000 2.380 63 K HA 0.252 4.569 4.320 -0.006 0.000 0.267 63 K C -2.121 174.307 176.600 -0.287 0.000 0.990 63 K CA -1.235 55.026 56.287 -0.043 0.000 0.946 63 K CB -0.150 32.306 32.500 -0.074 0.000 0.937 63 K HN 0.498 nan 8.250 nan 0.000 0.491 64 P HA -0.057 nan 4.420 nan 0.000 0.272 64 P C -0.657 176.360 177.300 -0.470 0.000 1.254 64 P CA -0.249 62.203 63.100 -1.079 0.000 0.795 64 P CB 0.595 31.453 31.700 -1.402 0.000 1.022 65 S N -1.136 114.351 115.700 -0.355 0.000 2.651 65 S HA 0.413 4.879 4.470 -0.006 0.000 0.291 65 S C -0.108 174.322 174.600 -0.284 0.000 1.141 65 S CA -0.936 57.117 58.200 -0.244 0.000 1.027 65 S CB 0.733 63.844 63.200 -0.148 0.000 1.043 65 S HN 0.263 nan 8.310 nan 0.000 0.530 66 K N 0.609 120.788 120.400 -0.369 0.000 2.542 66 K HA -0.019 4.297 4.320 -0.006 0.000 0.276 66 K C -0.575 175.732 176.600 -0.488 0.000 0.963 66 K CA 0.408 56.334 56.287 -0.600 0.000 0.975 66 K CB -0.363 31.493 32.500 -1.073 0.000 0.901 66 K HN 0.708 nan 8.250 nan 0.000 0.506 67 Y N -2.425 117.823 120.300 -0.087 0.000 4.929 67 Y HA -0.302 4.245 4.550 -0.005 0.000 0.253 67 Y C 0.311 176.164 175.900 -0.079 0.000 0.946 67 Y CA 0.434 58.490 58.100 -0.073 0.000 1.905 67 Y CB -2.605 35.824 38.460 -0.052 0.000 1.400 67 Y HN 0.476 nan 8.280 nan 0.000 0.531 68 S N 0.378 116.067 115.700 -0.019 0.000 2.579 68 S HA 0.356 4.822 4.470 -0.006 0.000 0.275 68 S C 0.782 175.348 174.600 -0.056 0.000 1.345 68 S CA -0.010 58.163 58.200 -0.046 0.000 1.031 68 S CB 0.931 64.029 63.200 -0.171 0.000 0.892 68 S HN 0.247 nan 8.310 nan 0.000 0.529 69 T N 2.794 117.319 114.554 -0.048 0.000 2.744 69 T HA 0.363 4.709 4.350 -0.006 0.000 0.291 69 T C -0.278 174.282 174.700 -0.233 0.000 0.957 69 T CA -0.353 61.643 62.100 -0.174 0.000 1.002 69 T CB -0.137 68.612 68.868 -0.200 0.000 0.919 69 T HN 0.634 nan 8.240 nan 0.000 0.468 70 C N 4.153 123.276 119.300 -0.295 0.000 2.351 70 C HA 0.625 5.081 4.460 -0.006 0.000 0.326 70 C C -0.293 174.460 174.990 -0.395 0.000 1.272 70 C CA -1.174 57.734 59.018 -0.182 0.000 1.650 70 C CB -0.545 27.170 27.740 -0.041 0.000 2.257 70 C HN 0.780 nan 8.230 nan 0.000 0.505 71 F N 4.266 124.237 119.950 0.035 0.000 2.404 71 F HA 0.741 5.264 4.527 -0.006 0.000 0.354 71 F C 0.276 176.037 175.800 -0.065 0.000 1.122 71 F CA -0.513 57.465 58.000 -0.036 0.000 1.080 71 F CB 0.775 39.742 39.000 -0.056 0.000 1.131 71 F HN 0.503 nan 8.300 nan 0.000 0.471 72 L N 0.366 121.605 121.223 0.028 0.000 2.568 72 L HA 0.699 5.036 4.340 -0.006 0.000 0.257 72 L C -1.469 175.294 176.870 -0.178 0.000 1.024 72 L CA -0.988 53.828 54.840 -0.040 0.000 0.854 72 L CB 2.138 44.214 42.059 0.029 0.000 1.460 72 L HN 0.310 nan 8.230 nan 0.000 0.409 73 H N 0.335 119.238 119.070 -0.279 0.000 2.573 73 H HA 0.769 5.322 4.556 -0.005 0.000 0.351 73 H C -1.573 173.439 175.328 -0.525 0.000 1.163 73 H CA -0.150 55.449 56.048 -0.748 0.000 1.205 73 H CB 2.057 30.831 29.762 -1.646 0.000 1.605 73 H HN 0.770 nan 8.280 nan 0.000 0.525 74 Y N -0.719 119.353 120.300 -0.380 0.000 2.620 74 Y HA 0.527 5.073 4.550 -0.007 0.000 0.331 74 Y C -1.653 174.345 175.900 0.163 0.000 1.173 74 Y CA -1.089 57.024 58.100 0.022 0.000 1.076 74 Y CB 1.151 39.648 38.460 0.060 0.000 1.336 74 Y HN 0.430 nan 8.280 nan 0.000 0.459 75 R N 2.118 122.909 120.500 0.485 0.000 2.534 75 R HA 0.900 5.236 4.340 -0.006 0.000 0.301 75 R C -1.230 175.153 176.300 0.139 0.000 0.961 75 R CA -1.051 55.139 56.100 0.149 0.000 0.871 75 R CB 2.243 32.640 30.300 0.162 0.000 1.170 75 R HN 0.949 nan 8.270 nan 0.000 0.446 76 A N 2.884 125.506 122.820 -0.330 0.000 2.350 76 A HA 0.757 5.074 4.320 -0.006 0.000 0.324 76 A C -1.643 175.405 177.584 -0.894 0.000 1.118 76 A CA -0.549 51.150 52.037 -0.563 0.000 0.783 76 A CB 0.676 19.174 19.000 -0.838 0.000 1.236 76 A HN 0.668 nan 8.150 nan 0.000 0.457 77 W N -0.181 120.873 121.300 -0.410 0.000 3.031 77 W HA 0.600 5.261 4.660 0.001 0.000 0.337 77 W C -0.074 176.498 176.519 0.087 0.000 1.187 77 W CA -0.431 56.837 57.345 -0.128 0.000 1.166 77 W CB 1.181 30.596 29.460 -0.074 0.000 1.437 77 W HN 0.713 nan 8.180 nan 0.000 0.551 78 T N -0.464 114.367 114.554 0.461 0.000 2.799 78 T HA 0.295 4.641 4.350 -0.006 0.000 0.286 78 T C 0.838 175.690 174.700 0.254 0.000 0.973 78 T CA -0.831 61.475 62.100 0.344 0.000 1.035 78 T CB 1.730 70.778 68.868 0.300 0.000 0.932 78 T HN 0.282 nan 8.240 nan 0.000 0.469 79 K N 2.884 123.401 120.400 0.195 0.000 2.063 79 K HA -0.139 4.178 4.320 -0.006 0.000 0.208 79 K C 1.798 178.469 176.600 0.119 0.000 1.048 79 K CA 1.442 57.813 56.287 0.141 0.000 0.928 79 K CB -0.631 31.953 32.500 0.140 0.000 0.713 79 K HN 0.634 nan 8.250 nan 0.000 0.442 80 N N 0.963 119.736 118.700 0.122 0.000 2.058 80 N HA -0.202 4.534 4.740 -0.006 0.000 0.200 80 N C 1.767 177.327 175.510 0.083 0.000 1.033 80 N CA 2.629 55.733 53.050 0.090 0.000 0.880 80 N CB -0.566 37.968 38.487 0.078 0.000 1.069 80 N HN 0.332 nan 8.380 nan 0.000 0.461 81 S N -2.321 113.446 115.700 0.112 0.000 2.559 81 S HA 0.211 4.677 4.470 -0.006 0.000 0.226 81 S C -0.142 174.553 174.600 0.159 0.000 1.030 81 S CA -0.357 57.909 58.200 0.110 0.000 0.956 81 S CB 0.356 63.611 63.200 0.093 0.000 0.900 81 S HN 0.304 nan 8.310 nan 0.000 0.510 82 Q N 1.406 121.336 119.800 0.216 0.000 2.447 82 Q HA -0.191 4.146 4.340 -0.006 0.000 0.316 82 Q C -0.541 175.716 176.000 0.427 0.000 1.448 82 Q CA 0.700 56.676 55.803 0.289 0.000 0.804 82 Q CB -2.101 26.718 28.738 0.135 0.000 1.107 82 Q HN 0.880 nan 8.270 nan 0.000 0.373 83 H N 1.206 120.469 119.070 0.322 0.000 2.638 83 H HA 0.334 4.886 4.556 -0.006 0.000 0.303 83 H C -0.422 174.995 175.328 0.148 0.000 1.034 83 H CA -0.863 55.312 56.048 0.212 0.000 1.225 83 H CB 0.954 30.792 29.762 0.126 0.000 1.394 83 H HN 0.208 nan 8.280 nan 0.000 0.477 84 K N 5.503 125.618 120.400 -0.476 0.000 2.363 84 K HA -0.013 4.304 4.320 -0.006 0.000 0.289 84 K C 0.000 176.018 176.600 -0.969 0.000 1.063 84 K CA -0.257 55.359 56.287 -1.119 0.000 0.967 84 K CB -0.009 31.583 32.500 -1.514 0.000 0.987 84 K HN 0.604 nan 8.250 nan 0.000 0.473 85 F N 1.804 121.238 119.950 -0.860 0.000 2.682 85 F HA 0.439 4.962 4.527 -0.006 0.000 0.308 85 F C -0.487 175.116 175.800 -0.329 0.000 1.093 85 F CA -0.833 56.792 58.000 -0.624 0.000 1.244 85 F CB 0.470 39.241 39.000 -0.382 0.000 1.052 85 F HN 0.400 nan 8.300 nan 0.000 0.573 86 E N 0.802 120.631 120.200 -0.619 0.000 2.347 86 E HA 0.319 4.665 4.350 -0.006 0.000 0.285 86 E C -2.120 174.226 176.600 -0.422 0.000 0.925 86 E CA -0.358 55.803 56.400 -0.398 0.000 0.779 86 E CB 1.288 30.801 29.700 -0.312 0.000 1.233 86 E HN 0.171 nan 8.360 nan 0.000 0.414 87 D N 3.197 123.415 120.400 -0.303 0.000 2.351 87 D HA 0.070 4.707 4.640 -0.006 0.000 0.235 87 D C 0.527 176.760 176.300 -0.112 0.000 1.331 87 D CA 0.148 54.035 54.000 -0.187 0.000 0.959 87 D CB 0.872 41.590 40.800 -0.137 0.000 1.432 87 D HN 0.522 nan 8.370 nan 0.000 0.544 88 T N -0.099 114.307 114.554 -0.247 0.000 2.788 88 T HA -0.131 4.216 4.350 -0.006 0.000 0.268 88 T C 1.858 176.502 174.700 -0.094 0.000 1.044 88 T CA 0.626 62.617 62.100 -0.183 0.000 1.139 88 T CB -0.232 68.490 68.868 -0.244 0.000 0.867 88 T HN 0.423 nan 8.240 nan 0.000 0.454 89 W N 1.545 122.677 121.300 -0.280 0.000 2.333 89 W HA -0.122 4.535 4.660 -0.004 0.000 0.316 89 W C 2.529 178.950 176.519 -0.164 0.000 1.215 89 W CA 1.495 58.595 57.345 -0.408 0.000 1.278 89 W CB -1.302 27.929 29.460 -0.382 0.000 1.154 89 W HN 0.513 nan 8.180 nan 0.000 0.486 90 H N 1.182 120.302 119.070 0.083 0.000 2.255 90 H HA -0.263 4.290 4.556 -0.006 0.000 0.290 90 H C 1.907 177.241 175.328 0.011 0.000 1.087 90 H CA 3.061 59.119 56.048 0.017 0.000 1.213 90 H CB -0.536 29.208 29.762 -0.031 0.000 1.349 90 H HN 0.255 nan 8.280 nan 0.000 0.487 91 E N 1.723 121.894 120.200 -0.050 0.000 2.463 91 E HA -0.111 4.235 4.350 -0.006 0.000 0.191 91 E C -0.267 176.309 176.600 -0.040 0.000 1.083 91 E CA 0.482 56.834 56.400 -0.079 0.000 0.872 91 E CB -0.307 29.425 29.700 0.053 0.000 0.966 91 E HN 0.800 nan 8.360 nan 0.000 0.491 92 Q N 0.250 120.043 119.800 -0.013 0.000 2.431 92 Q HA -0.280 4.056 4.340 -0.006 0.000 0.344 92 Q C -0.774 175.274 176.000 0.079 0.000 1.384 92 Q CA 0.843 56.679 55.803 0.054 0.000 0.984 92 Q CB -1.964 26.785 28.738 0.019 0.000 1.204 92 Q HN 0.328 nan 8.270 nan 0.000 0.392 93 Q N 0.090 119.954 119.800 0.106 0.000 2.650 93 Q HA 0.430 4.767 4.340 -0.006 0.000 0.239 93 Q C -2.763 173.206 176.000 -0.052 0.000 0.893 93 Q CA -1.858 53.960 55.803 0.025 0.000 0.755 93 Q CB 1.809 30.551 28.738 0.007 0.000 1.349 93 Q HN 0.160 nan 8.270 nan 0.000 0.461 94 P HA 0.122 nan 4.420 nan 0.000 0.267 94 P C -0.583 176.623 177.300 -0.156 0.000 1.200 94 P CA -0.037 62.760 63.100 -0.504 0.000 0.772 94 P CB 0.444 31.814 31.700 -0.550 0.000 0.855 95 I N -1.964 118.547 120.570 -0.098 0.000 2.822 95 I HA 0.595 4.761 4.170 -0.006 0.000 0.312 95 I C -0.085 176.039 176.117 0.013 0.000 1.011 95 I CA -0.924 60.380 61.300 0.007 0.000 1.105 95 I CB 1.631 39.676 38.000 0.075 0.000 1.291 95 I HN 0.184 nan 8.210 nan 0.000 0.474 96 E N 3.401 123.590 120.200 -0.018 0.000 2.158 96 E HA 0.455 4.802 4.350 -0.006 0.000 0.271 96 E C -1.820 174.687 176.600 -0.154 0.000 0.911 96 E CA -0.824 55.471 56.400 -0.175 0.000 0.767 96 E CB 1.515 31.136 29.700 -0.132 0.000 1.120 96 E HN 0.641 nan 8.360 nan 0.000 0.405 97 L N 6.390 127.482 121.223 -0.217 0.000 2.343 97 L HA 0.398 4.734 4.340 -0.006 0.000 0.278 97 L C -1.462 175.310 176.870 -0.164 0.000 0.996 97 L CA -0.810 53.941 54.840 -0.149 0.000 0.831 97 L CB 1.544 43.524 42.059 -0.132 0.000 1.232 97 L HN 0.385 nan 8.230 nan 0.000 0.413 98 V N 6.545 126.389 119.914 -0.116 0.000 2.320 98 V HA 0.260 4.376 4.120 -0.006 0.000 0.265 98 V C 0.766 176.829 176.094 -0.052 0.000 1.048 98 V CA -0.700 61.549 62.300 -0.086 0.000 0.865 98 V CB 1.094 32.882 31.823 -0.057 0.000 1.043 98 V HN 0.575 nan 8.190 nan 0.000 0.474 99 L N 5.707 126.895 121.223 -0.059 0.000 2.737 99 L HA 0.237 4.573 4.340 -0.006 0.000 0.275 99 L C 1.463 178.350 176.870 0.029 0.000 1.179 99 L CA 1.460 56.269 54.840 -0.050 0.000 0.970 99 L CB -0.468 41.530 42.059 -0.102 0.000 1.268 99 L HN 0.984 nan 8.230 nan 0.000 0.485 100 G N 2.584 111.393 108.800 0.016 0.000 2.561 100 G HA2 -0.209 3.747 3.960 -0.006 0.000 0.203 100 G HA3 -0.209 3.747 3.960 -0.006 0.000 0.203 100 G C 0.826 175.744 174.900 0.029 0.000 1.101 100 G CA -0.458 44.681 45.100 0.065 0.000 0.711 100 G HN 0.464 nan 8.290 nan 0.000 0.511 101 K N 2.176 122.584 120.400 0.014 0.000 2.493 101 K HA 0.195 4.511 4.320 -0.006 0.000 0.207 101 K C 0.919 177.509 176.600 -0.015 0.000 1.033 101 K CA 0.191 56.475 56.287 -0.005 0.000 1.161 101 K CB 0.551 33.044 32.500 -0.012 0.000 0.873 101 K HN 0.790 nan 8.250 nan 0.000 0.491 102 E N 1.167 121.352 120.200 -0.025 0.000 2.392 102 E HA 0.047 4.393 4.350 -0.006 0.000 0.256 102 E C -0.253 176.331 176.600 -0.026 0.000 1.145 102 E CA -0.211 56.167 56.400 -0.036 0.000 0.929 102 E CB 0.789 30.451 29.700 -0.063 0.000 0.998 102 E HN -0.261 nan 8.360 nan 0.000 0.442 103 K N 1.777 122.166 120.400 -0.018 0.000 2.494 103 K HA -0.077 4.240 4.320 -0.006 0.000 0.273 103 K C 0.904 177.488 176.600 -0.026 0.000 0.970 103 K CA 0.151 56.435 56.287 -0.004 0.000 0.963 103 K CB 0.388 32.900 32.500 0.020 0.000 0.913 103 K HN 0.592 nan 8.250 nan 0.000 0.502 104 K N 1.962 122.353 120.400 -0.016 0.000 2.057 104 K HA -0.146 4.171 4.320 -0.006 0.000 0.206 104 K C 1.298 177.854 176.600 -0.074 0.000 1.050 104 K CA 1.415 57.685 56.287 -0.029 0.000 0.935 104 K CB 0.197 32.694 32.500 -0.005 0.000 0.715 104 K HN 0.591 nan 8.250 nan 0.000 0.439 105 E N 1.019 121.146 120.200 -0.121 0.000 2.505 105 E HA -0.131 4.215 4.350 -0.006 0.000 0.197 105 E C 0.980 177.437 176.600 -0.237 0.000 1.111 105 E CA 0.553 56.760 56.400 -0.322 0.000 0.887 105 E CB 0.028 29.321 29.700 -0.679 0.000 0.913 105 E HN 0.399 nan 8.360 nan 0.000 0.517 106 L N -0.238 120.911 121.223 -0.123 0.000 3.016 106 L HA 0.343 4.679 4.340 -0.006 0.000 0.267 106 L C 2.009 178.794 176.870 -0.141 0.000 1.182 106 L CA 0.324 55.089 54.840 -0.126 0.000 0.997 106 L CB 0.284 42.275 42.059 -0.114 0.000 1.354 106 L HN 0.064 nan 8.230 nan 0.000 0.569 107 A N 0.829 123.588 122.820 -0.101 0.000 1.986 107 A HA -0.148 4.169 4.320 -0.006 0.000 0.220 107 A C 2.249 179.776 177.584 -0.096 0.000 1.171 107 A CA 2.101 54.086 52.037 -0.087 0.000 0.640 107 A CB -0.711 18.252 19.000 -0.062 0.000 0.811 107 A HN 0.436 nan 8.150 nan 0.000 0.451 108 G N -0.518 108.231 108.800 -0.084 0.000 2.394 108 G HA2 -0.050 3.907 3.960 -0.006 0.000 0.215 108 G HA3 -0.050 3.907 3.960 -0.006 0.000 0.215 108 G C 1.460 176.265 174.900 -0.159 0.000 1.165 108 G CA 1.008 46.069 45.100 -0.065 0.000 0.784 108 G HN 0.486 nan 8.290 nan 0.000 0.535 109 L N 1.410 122.436 121.223 -0.329 0.000 2.046 109 L HA 0.156 4.492 4.340 -0.006 0.000 0.208 109 L C 3.029 179.702 176.870 -0.328 0.000 1.077 109 L CA 2.091 56.600 54.840 -0.552 0.000 0.747 109 L CB -0.586 40.910 42.059 -0.939 0.000 0.896 109 L HN 0.224 nan 8.230 nan 0.000 0.432 110 A N -0.324 122.350 122.820 -0.243 0.000 1.933 110 A HA -0.184 4.133 4.320 -0.006 0.000 0.218 110 A C 2.258 179.757 177.584 -0.142 0.000 1.175 110 A CA 2.077 54.010 52.037 -0.174 0.000 0.628 110 A CB -0.886 18.032 19.000 -0.136 0.000 0.814 110 A HN 0.525 nan 8.150 nan 0.000 0.444 111 I N -0.544 119.950 120.570 -0.126 0.000 2.394 111 I HA -0.156 4.011 4.170 -0.006 0.000 0.251 111 I C 2.567 178.628 176.117 -0.092 0.000 1.136 111 I CA 0.944 62.186 61.300 -0.098 0.000 1.425 111 I CB -0.427 37.527 38.000 -0.076 0.000 1.079 111 I HN 0.408 nan 8.210 nan 0.000 0.425 112 G N 0.437 109.171 108.800 -0.109 0.000 2.395 112 G HA2 -0.124 3.833 3.960 -0.006 0.000 0.214 112 G HA3 -0.124 3.833 3.960 -0.006 0.000 0.214 112 G C 1.688 176.537 174.900 -0.084 0.000 1.177 112 G CA 0.536 45.584 45.100 -0.087 0.000 0.794 112 G HN 0.199 nan 8.290 nan 0.000 0.532 113 V N 1.891 121.735 119.914 -0.116 0.000 2.295 113 V HA -0.142 3.975 4.120 -0.006 0.000 0.246 113 V C 3.332 179.376 176.094 -0.083 0.000 1.049 113 V CA 1.876 64.124 62.300 -0.087 0.000 1.024 113 V CB -0.986 30.770 31.823 -0.112 0.000 0.648 113 V HN 0.441 nan 8.190 nan 0.000 0.447 114 A N 0.555 123.307 122.820 -0.113 0.000 2.148 114 A HA -0.215 4.102 4.320 -0.006 0.000 0.222 114 A C 2.300 179.814 177.584 -0.118 0.000 1.161 114 A CA 2.217 54.172 52.037 -0.138 0.000 0.662 114 A CB -0.522 18.396 19.000 -0.136 0.000 0.799 114 A HN 0.741 nan 8.150 nan 0.000 0.466 115 S N -2.110 113.544 115.700 -0.075 0.000 2.539 115 S HA 0.460 4.926 4.470 -0.006 0.000 0.221 115 S C 0.471 175.061 174.600 -0.016 0.000 0.987 115 S CA -0.455 57.715 58.200 -0.050 0.000 0.929 115 S CB -0.240 62.939 63.200 -0.036 0.000 0.832 115 S HN 0.408 nan 8.310 nan 0.000 0.492 116 M N 1.731 121.331 119.600 0.001 0.000 2.409 116 M HA 0.473 4.950 4.480 -0.006 0.000 0.329 116 M C -0.238 176.146 176.300 0.139 0.000 1.180 116 M CA -0.371 54.962 55.300 0.055 0.000 1.053 116 M CB 1.698 34.334 32.600 0.061 0.000 1.586 116 M HN 0.014 nan 8.290 nan 0.000 0.461 117 K N 0.418 120.908 120.400 0.149 0.000 2.139 117 K HA 0.373 4.689 4.320 -0.006 0.000 0.243 117 K C -0.300 176.409 176.600 0.181 0.000 0.983 117 K CA -0.658 55.765 56.287 0.226 0.000 0.890 117 K CB 1.636 34.209 32.500 0.122 0.000 1.090 117 K HN 0.578 nan 8.250 nan 0.000 0.445 118 S N 0.175 115.932 115.700 0.094 0.000 2.544 118 S HA 0.212 4.679 4.470 -0.006 0.000 0.290 118 S C 1.073 175.695 174.600 0.037 0.000 1.276 118 S CA 1.217 59.389 58.200 -0.047 0.000 1.075 118 S CB -0.462 62.587 63.200 -0.252 0.000 0.849 118 S HN 0.829 nan 8.310 nan 0.000 0.494 119 G N 3.129 111.962 108.800 0.056 0.000 2.176 119 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.253 119 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.253 119 G C -0.026 174.914 174.900 0.067 0.000 0.979 119 G CA 0.397 45.545 45.100 0.080 0.000 0.641 119 G HN 0.829 nan 8.290 nan 0.000 0.530 120 E N 0.645 120.881 120.200 0.060 0.000 2.360 120 E HA 0.504 4.851 4.350 -0.006 0.000 0.269 120 E C 0.403 177.056 176.600 0.088 0.000 1.022 120 E CA -0.498 55.932 56.400 0.050 0.000 0.887 120 E CB 0.352 30.080 29.700 0.047 0.000 0.990 120 E HN 0.422 nan 8.360 nan 0.000 0.426 121 R N 1.964 122.513 120.500 0.082 0.000 2.514 121 R HA 0.740 5.076 4.340 -0.006 0.000 0.301 121 R C -1.135 175.217 176.300 0.088 0.000 0.962 121 R CA -0.567 55.602 56.100 0.115 0.000 0.882 121 R CB 2.091 32.458 30.300 0.111 0.000 1.143 121 R HN 0.562 nan 8.270 nan 0.000 0.452 122 A N 2.748 125.629 122.820 0.102 0.000 2.601 122 A HA 0.485 4.801 4.320 -0.006 0.000 0.291 122 A C -1.664 175.961 177.584 0.068 0.000 1.075 122 A CA -0.758 51.322 52.037 0.072 0.000 0.671 122 A CB 1.255 20.288 19.000 0.055 0.000 1.277 122 A HN 0.545 nan 8.150 nan 0.000 0.417 123 L N 0.991 122.228 121.223 0.023 0.000 2.295 123 L HA 0.613 4.949 4.340 -0.006 0.000 0.285 123 L C -0.888 175.910 176.870 -0.121 0.000 1.035 123 L CA -0.934 53.866 54.840 -0.067 0.000 0.806 123 L CB 1.668 43.647 42.059 -0.134 0.000 1.214 123 L HN 0.435 nan 8.230 nan 0.000 0.426 124 V N 2.654 122.503 119.914 -0.109 0.000 2.349 124 V HA 0.261 4.378 4.120 -0.006 0.000 0.284 124 V C -0.234 175.838 176.094 -0.037 0.000 1.014 124 V CA -0.693 61.590 62.300 -0.028 0.000 0.826 124 V CB 1.014 32.858 31.823 0.035 0.000 1.009 124 V HN 0.588 nan 8.190 nan 0.000 0.431 125 H N 3.875 123.020 119.070 0.125 0.000 2.761 125 H HA 0.421 4.973 4.556 -0.007 0.000 0.284 125 H C -0.541 174.856 175.328 0.115 0.000 1.105 125 H CA -0.251 55.865 56.048 0.113 0.000 1.352 125 H CB 1.679 31.480 29.762 0.065 0.000 1.423 125 H HN 0.367 nan 8.280 nan 0.000 0.464 126 V N 3.121 123.179 119.914 0.240 0.000 2.459 126 V HA 0.310 4.427 4.120 -0.006 0.000 0.295 126 V C 1.060 177.244 176.094 0.149 0.000 1.029 126 V CA -0.880 61.535 62.300 0.191 0.000 0.874 126 V CB 1.795 33.788 31.823 0.283 0.000 0.985 126 V HN 0.907 nan 8.190 nan 0.000 0.438 127 G N 3.636 112.468 108.800 0.053 0.000 2.569 127 G HA2 0.156 4.113 3.960 -0.006 0.000 0.249 127 G HA3 0.156 4.113 3.960 -0.006 0.000 0.249 127 G C 0.842 175.741 174.900 -0.002 0.000 1.216 127 G CA -0.196 44.885 45.100 -0.032 0.000 0.845 127 G HN 0.991 nan 8.290 nan 0.000 0.568 128 W N 0.591 121.945 121.300 0.090 0.000 2.421 128 W HA -0.061 4.595 4.660 -0.007 0.000 0.270 128 W C 1.079 177.640 176.519 0.069 0.000 1.233 128 W CA 0.798 58.200 57.345 0.094 0.000 1.226 128 W CB -0.371 29.144 29.460 0.092 0.000 1.121 128 W HN 0.606 nan 8.180 nan 0.000 0.579 129 E N 1.477 121.461 120.200 -0.360 0.000 2.077 129 E HA -0.111 4.235 4.350 -0.006 0.000 0.193 129 E C 1.920 178.483 176.600 -0.063 0.000 0.989 129 E CA 1.533 57.770 56.400 -0.271 0.000 0.800 129 E CB -0.529 28.882 29.700 -0.482 0.000 0.746 129 E HN 0.274 nan 8.360 nan 0.000 0.452 130 L N -0.561 120.623 121.223 -0.064 0.000 2.728 130 L HA 0.398 4.734 4.340 -0.006 0.000 0.235 130 L C 0.617 177.483 176.870 -0.007 0.000 1.197 130 L CA -0.452 54.369 54.840 -0.033 0.000 0.992 130 L CB -0.024 42.009 42.059 -0.043 0.000 1.263 130 L HN 0.081 nan 8.230 nan 0.000 0.484 131 A N -1.360 121.475 122.820 0.026 0.000 3.141 131 A HA 0.359 4.676 4.320 -0.006 0.000 0.187 131 A C 0.080 177.589 177.584 -0.125 0.000 1.089 131 A CA -0.190 51.820 52.037 -0.044 0.000 1.284 131 A CB -0.153 18.927 19.000 0.132 0.000 1.762 131 A HN 0.092 nan 8.150 nan 0.000 0.626 132 Y N 1.559 121.971 120.300 0.187 0.000 2.462 132 Y HA 0.385 4.931 4.550 -0.006 0.000 0.293 132 Y C 1.751 177.750 175.900 0.164 0.000 1.195 132 Y CA 0.415 58.600 58.100 0.141 0.000 1.276 132 Y CB -0.659 37.847 38.460 0.077 0.000 1.082 132 Y HN 1.013 nan 8.280 nan 0.000 0.514 133 G N 1.381 110.393 108.800 0.354 0.000 2.633 133 G HA2 -0.385 3.572 3.960 -0.006 0.000 0.263 133 G HA3 -0.385 3.572 3.960 -0.006 0.000 0.263 133 G C 0.948 176.013 174.900 0.275 0.000 1.310 133 G CA 0.294 45.656 45.100 0.436 0.000 0.914 133 G HN 0.525 nan 8.290 nan 0.000 0.569 134 K N 0.045 120.532 120.400 0.144 0.000 2.525 134 K HA 0.185 4.501 4.320 -0.006 0.000 0.192 134 K C 1.675 178.218 176.600 -0.095 0.000 1.029 134 K CA 1.741 57.905 56.287 -0.204 0.000 1.029 134 K CB 0.252 32.637 32.500 -0.192 0.000 0.814 134 K HN 0.484 nan 8.250 nan 0.000 0.503 135 E N 0.990 121.200 120.200 0.016 0.000 2.127 135 E HA 0.143 4.489 4.350 -0.006 0.000 0.191 135 E C 0.813 177.426 176.600 0.023 0.000 0.964 135 E CA 0.801 57.215 56.400 0.022 0.000 0.832 135 E CB 0.269 30.005 29.700 0.061 0.000 0.790 135 E HN 0.455 nan 8.360 nan 0.000 0.465 136 G N 0.556 109.395 108.800 0.066 0.000 2.660 136 G HA2 -0.214 3.742 3.960 -0.006 0.000 0.247 136 G HA3 -0.214 3.742 3.960 -0.006 0.000 0.247 136 G C -0.796 174.122 174.900 0.030 0.000 1.328 136 G CA -0.340 44.782 45.100 0.037 0.000 0.884 136 G HN 0.215 nan 8.290 nan 0.000 0.531 137 N N -1.065 117.569 118.700 -0.111 0.000 2.410 137 N HA 0.615 5.351 4.740 -0.006 0.000 0.287 137 N C 0.589 176.046 175.510 -0.088 0.000 1.044 137 N CA -0.386 52.588 53.050 -0.125 0.000 0.881 137 N CB 1.073 39.298 38.487 -0.437 0.000 1.405 137 N HN 0.674 nan 8.380 nan 0.000 0.490 138 F N 3.070 122.974 119.950 -0.077 0.000 2.126 138 F HA 0.028 4.552 4.527 -0.005 0.000 0.299 138 F C 0.445 176.226 175.800 -0.031 0.000 1.096 138 F CA 1.263 59.232 58.000 -0.053 0.000 1.255 138 F CB 0.052 39.035 39.000 -0.028 0.000 0.997 138 F HN 0.455 nan 8.300 nan 0.000 0.479 139 S N -2.556 113.023 115.700 -0.201 0.000 2.567 139 S HA 0.379 4.846 4.470 -0.006 0.000 0.270 139 S C -0.639 174.058 174.600 0.162 0.000 1.152 139 S CA -0.815 57.297 58.200 -0.146 0.000 0.835 139 S CB 0.569 63.669 63.200 -0.166 0.000 1.115 139 S HN 0.126 nan 8.310 nan 0.000 0.459 140 F N 0.658 120.526 119.950 -0.137 0.000 2.547 140 F HA -0.070 4.454 4.527 -0.005 0.000 0.192 140 F C -1.791 173.991 175.800 -0.029 0.000 1.038 140 F CA 0.372 58.345 58.000 -0.045 0.000 0.852 140 F CB -1.933 37.067 39.000 -0.000 0.000 0.753 140 F HN 0.562 nan 8.300 nan 0.000 0.840 141 P HA 0.149 nan 4.420 nan 0.000 0.284 141 P C -0.275 176.824 177.300 -0.335 0.000 1.258 141 P CA -0.687 62.292 63.100 -0.202 0.000 0.824 141 P CB 1.153 32.598 31.700 -0.425 0.000 1.038 142 N N 1.368 119.884 118.700 -0.307 0.000 2.868 142 N HA 0.239 4.976 4.740 -0.006 0.000 0.252 142 N C -1.109 174.168 175.510 -0.388 0.000 1.130 142 N CA -0.347 52.499 53.050 -0.341 0.000 1.026 142 N CB 0.146 38.439 38.487 -0.323 0.000 1.335 142 N HN 0.068 nan 8.380 nan 0.000 0.516 143 V N 4.833 124.463 119.914 -0.472 0.000 2.417 143 V HA 0.435 4.552 4.120 -0.006 0.000 0.291 143 V C -1.817 174.136 176.094 -0.236 0.000 1.024 143 V CA -1.611 60.429 62.300 -0.433 0.000 0.861 143 V CB 1.579 32.979 31.823 -0.704 0.000 0.985 143 V HN 0.577 nan 8.190 nan 0.000 0.436 144 P HA 0.302 nan 4.420 nan 0.000 0.274 144 P C -2.817 174.440 177.300 -0.073 0.000 1.256 144 P CA -1.779 61.265 63.100 -0.094 0.000 0.795 144 P CB 0.049 31.703 31.700 -0.076 0.000 1.038 145 P HA 0.128 nan 4.420 nan 0.000 0.269 145 P C 0.337 177.490 177.300 -0.245 0.000 1.215 145 P CA 0.280 63.298 63.100 -0.137 0.000 0.780 145 P CB -0.071 31.544 31.700 -0.142 0.000 0.898 146 M N -0.909 118.412 119.600 -0.465 0.000 2.217 146 M HA -0.269 4.208 4.480 -0.006 0.000 0.187 146 M C -0.501 175.582 176.300 -0.361 0.000 0.642 146 M CA 0.490 55.183 55.300 -1.012 0.000 0.450 146 M CB -1.665 30.172 32.600 -1.271 0.000 1.039 146 M HN 0.332 nan 8.290 nan 0.000 0.916 147 A N 0.880 123.715 122.820 0.026 0.000 2.273 147 A HA 0.542 4.859 4.320 -0.006 0.000 0.320 147 A C -0.244 177.528 177.584 0.312 0.000 1.358 147 A CA -0.783 51.345 52.037 0.153 0.000 0.910 147 A CB 0.529 19.591 19.000 0.103 0.000 1.159 147 A HN 0.450 nan 8.150 nan 0.000 0.526 148 D N 1.219 121.818 120.400 0.332 0.000 2.423 148 D HA 0.388 5.025 4.640 -0.006 0.000 0.238 148 D C -0.017 176.426 176.300 0.240 0.000 1.142 148 D CA 0.595 54.777 54.000 0.303 0.000 0.884 148 D CB 0.588 41.541 40.800 0.255 0.000 1.199 148 D HN 0.228 nan 8.370 nan 0.000 0.438 149 L N 1.442 122.788 121.223 0.205 0.000 2.303 149 L HA 0.615 4.952 4.340 -0.006 0.000 0.266 149 L C -0.571 176.324 176.870 0.041 0.000 1.011 149 L CA -0.854 54.051 54.840 0.108 0.000 0.818 149 L CB 1.347 43.402 42.059 -0.006 0.000 1.326 149 L HN 0.335 nan 8.230 nan 0.000 0.435 150 L N 0.990 122.181 121.223 -0.054 0.000 2.438 150 L HA 0.582 4.918 4.340 -0.006 0.000 0.270 150 L C -1.737 175.104 176.870 -0.048 0.000 0.972 150 L CA -0.343 54.477 54.840 -0.034 0.000 0.831 150 L CB 1.685 43.736 42.059 -0.013 0.000 1.273 150 L HN 0.437 nan 8.230 nan 0.000 0.405 151 Y N 2.393 122.733 120.300 0.066 0.000 2.429 151 Y HA 0.444 4.990 4.550 -0.006 0.000 0.342 151 Y C -0.269 175.716 175.900 0.143 0.000 1.004 151 Y CA -0.664 57.513 58.100 0.128 0.000 1.075 151 Y CB 2.003 40.465 38.460 0.004 0.000 1.214 151 Y HN 0.457 nan 8.280 nan 0.000 0.455 152 E N 2.737 123.211 120.200 0.456 0.000 2.073 152 E HA 0.447 4.793 4.350 -0.006 0.000 0.269 152 E C -1.208 175.667 176.600 0.458 0.000 0.917 152 E CA -0.464 56.166 56.400 0.384 0.000 0.757 152 E CB 1.391 31.345 29.700 0.423 0.000 1.111 152 E HN 0.303 nan 8.360 nan 0.000 0.410 153 V N 2.676 122.783 119.914 0.322 0.000 2.732 153 V HA 0.413 4.530 4.120 -0.006 0.000 0.310 153 V C -0.121 176.147 176.094 0.290 0.000 1.053 153 V CA -0.709 61.759 62.300 0.279 0.000 0.957 153 V CB 1.915 33.804 31.823 0.110 0.000 1.018 153 V HN 0.658 nan 8.190 nan 0.000 0.452 154 E N 2.033 122.391 120.200 0.264 0.000 2.281 154 E HA 0.495 4.842 4.350 -0.006 0.000 0.266 154 E C -1.928 174.762 176.600 0.151 0.000 0.893 154 E CA -0.510 56.044 56.400 0.256 0.000 0.798 154 E CB 2.153 32.118 29.700 0.441 0.000 1.245 154 E HN 0.445 nan 8.360 nan 0.000 0.410 155 V N 6.938 126.929 119.914 0.128 0.000 2.385 155 V HA 0.147 4.263 4.120 -0.006 0.000 0.269 155 V C 1.393 177.540 176.094 0.090 0.000 1.043 155 V CA -0.027 62.337 62.300 0.108 0.000 0.906 155 V CB 0.771 32.676 31.823 0.137 0.000 0.995 155 V HN 0.838 nan 8.190 nan 0.000 0.467 156 I N 3.535 124.148 120.570 0.072 0.000 2.252 156 I HA 0.159 4.325 4.170 -0.006 0.000 0.245 156 I C 1.295 177.417 176.117 0.009 0.000 1.102 156 I CA 1.673 62.999 61.300 0.043 0.000 1.385 156 I CB -0.075 37.934 38.000 0.016 0.000 1.064 156 I HN 0.830 nan 8.210 nan 0.000 0.414 157 G N -0.429 108.392 108.800 0.036 0.000 2.320 157 G HA2 0.379 4.335 3.960 -0.006 0.000 0.297 157 G HA3 0.379 4.335 3.960 -0.006 0.000 0.297 157 G C -1.667 173.269 174.900 0.060 0.000 1.344 157 G CA -0.729 44.295 45.100 -0.127 0.000 0.851 157 G HN 0.031 nan 8.290 nan 0.000 0.567 158 F N -0.817 119.226 119.950 0.156 0.000 2.599 158 F HA 0.838 5.361 4.527 -0.006 0.000 0.311 158 F C -1.071 174.820 175.800 0.151 0.000 1.076 158 F CA -1.704 56.377 58.000 0.136 0.000 0.937 158 F CB 2.107 41.125 39.000 0.031 0.000 1.282 158 F HN 0.489 nan 8.300 nan 0.000 0.460 159 D N 0.737 121.378 120.400 0.401 0.000 2.256 159 D HA 0.579 5.215 4.640 -0.006 0.000 0.246 159 D C -0.939 175.493 176.300 0.220 0.000 1.042 159 D CA 0.041 54.216 54.000 0.292 0.000 0.841 159 D CB 1.552 42.544 40.800 0.320 0.000 1.223 159 D HN 0.871 nan 8.370 nan 0.000 0.470 160 E N 0.000 120.309 120.200 0.182 0.000 2.725 160 E HA 0.000 4.347 4.350 -0.006 0.000 0.291 160 E CA 0.000 56.473 56.400 0.121 0.000 0.976 160 E CB 0.000 29.762 29.700 0.103 0.000 0.812 160 E HN 0.000 nan 8.360 nan 0.000 0.440