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 3lte_1_H DATA FIRST_RESID 63 DATA SEQUENCE SLKQSKRILV VDDDQAMAAA IERVLKRDHW QVEIAHNGFD AGIKLSTFEP DATA SEQUENCE AIMTLDLSMP KLDGLDVIRS LRQNKVANQP KILVVSGLDK AKLQQAVTEG DATA SEQUENCE ADDYLEKPFD NDALLDRIHD LVN 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 63 S HA 0.000 nan 4.470 nan 0.000 0.327 63 S C 0.000 174.614 174.600 0.024 0.000 1.055 63 S CA 0.000 58.226 58.200 0.044 0.000 1.107 63 S CB 0.000 63.232 63.200 0.054 0.000 0.593 64 L N 3.182 124.422 121.223 0.028 0.000 2.472 64 L HA 0.383 4.723 4.340 -0.001 0.000 0.260 64 L C 1.010 177.870 176.870 -0.016 0.000 1.209 64 L CA -0.733 54.115 54.840 0.014 0.000 0.817 64 L CB 0.297 42.374 42.059 0.031 0.000 1.106 64 L HN 0.620 nan 8.230 nan 0.000 0.479 65 K N 2.040 122.428 120.400 -0.020 0.000 2.276 65 K HA -0.007 4.313 4.320 -0.001 0.000 0.259 65 K C 0.678 177.242 176.600 -0.059 0.000 1.001 65 K CA -0.216 56.048 56.287 -0.039 0.000 0.927 65 K CB 0.786 33.267 32.500 -0.031 0.000 0.969 65 K HN 0.777 nan 8.250 nan 0.000 0.490 66 Q N 0.983 120.734 119.800 -0.081 0.000 2.181 66 Q HA -0.177 4.163 4.340 -0.001 0.000 0.205 66 Q C 1.486 177.452 176.000 -0.055 0.000 0.980 66 Q CA 1.999 57.729 55.803 -0.121 0.000 0.862 66 Q CB -0.448 28.217 28.738 -0.123 0.000 0.905 66 Q HN 0.789 nan 8.270 nan 0.000 0.429 67 S N 0.443 116.139 115.700 -0.007 0.000 2.507 67 S HA -0.008 4.462 4.470 -0.001 0.000 0.235 67 S C 1.282 175.978 174.600 0.160 0.000 0.988 67 S CA 0.537 58.773 58.200 0.059 0.000 0.944 67 S CB 0.113 63.334 63.200 0.034 0.000 0.762 67 S HN 0.200 nan 8.310 nan 0.000 0.526 68 K N 1.059 121.520 120.400 0.101 0.000 2.440 68 K HA 0.320 4.640 4.320 -0.001 0.000 0.206 68 K C -0.166 176.657 176.600 0.373 0.000 1.025 68 K CA 0.003 56.382 56.287 0.155 0.000 1.135 68 K CB 0.370 32.822 32.500 -0.081 0.000 0.856 68 K HN 0.425 nan 8.250 nan 0.000 0.502 69 R N 0.714 121.349 120.500 0.225 0.000 2.346 69 R HA 0.535 4.874 4.340 -0.001 0.000 0.311 69 R C -0.223 176.195 176.300 0.197 0.000 0.983 69 R CA -0.414 55.748 56.100 0.104 0.000 0.880 69 R CB 1.330 31.338 30.300 -0.487 0.000 1.100 69 R HN -0.036 nan 8.270 nan 0.000 0.453 70 I N 3.757 124.528 120.570 0.335 0.000 2.498 70 I HA 0.231 4.400 4.170 -0.001 0.000 0.290 70 I C -1.003 175.286 176.117 0.287 0.000 1.032 70 I CA -1.155 60.260 61.300 0.191 0.000 1.073 70 I CB 2.073 40.039 38.000 -0.057 0.000 1.251 70 I HN 0.288 nan 8.210 nan 0.000 0.426 71 L N 8.175 129.516 121.223 0.196 0.000 2.264 71 L HA 0.491 4.831 4.340 -0.001 0.000 0.289 71 L C -0.691 176.170 176.870 -0.016 0.000 1.044 71 L CA -0.197 54.687 54.840 0.073 0.000 0.807 71 L CB 1.359 43.479 42.059 0.102 0.000 1.192 71 L HN 0.324 nan 8.230 nan 0.000 0.425 72 V N 6.426 126.304 119.914 -0.059 0.000 2.364 72 V HA 0.365 4.485 4.120 -0.001 0.000 0.272 72 V C -0.178 175.876 176.094 -0.067 0.000 1.036 72 V CA -0.584 61.682 62.300 -0.056 0.000 0.880 72 V CB 1.448 33.243 31.823 -0.045 0.000 0.991 72 V HN 0.531 nan 8.190 nan 0.000 0.460 73 V N 4.694 124.584 119.914 -0.040 0.000 2.328 73 V HA 0.605 4.725 4.120 -0.001 0.000 0.278 73 V C -0.498 175.600 176.094 0.006 0.000 1.021 73 V CA -0.166 62.116 62.300 -0.030 0.000 0.838 73 V CB 1.327 33.138 31.823 -0.021 0.000 0.999 73 V HN 0.936 nan 8.190 nan 0.000 0.447 74 D N 2.846 123.263 120.400 0.029 0.000 2.812 74 D HA 0.128 4.767 4.640 -0.001 0.000 0.210 74 D C 0.234 176.628 176.300 0.156 0.000 1.260 74 D CA -0.349 53.696 54.000 0.076 0.000 0.817 74 D CB 2.218 43.065 40.800 0.077 0.000 1.694 74 D HN 0.589 nan 8.370 nan 0.000 0.530 75 D N 1.246 121.722 120.400 0.127 0.000 2.323 75 D HA -0.105 4.535 4.640 -0.001 0.000 0.209 75 D C 0.182 176.522 176.300 0.067 0.000 0.973 75 D CA 0.056 54.134 54.000 0.129 0.000 0.874 75 D CB 0.252 41.092 40.800 0.068 0.000 0.930 75 D HN 0.248 nan 8.370 nan 0.000 0.521 76 D N 1.226 121.667 120.400 0.068 0.000 2.338 76 D HA 0.006 4.645 4.640 -0.001 0.000 0.255 76 D C 0.937 177.271 176.300 0.058 0.000 1.237 76 D CA 0.017 54.038 54.000 0.036 0.000 0.883 76 D CB 1.228 42.048 40.800 0.034 0.000 1.087 76 D HN 0.150 nan 8.370 nan 0.000 0.485 77 Q N 2.553 122.356 119.800 0.005 0.000 2.172 77 Q HA -0.075 4.264 4.340 -0.001 0.000 0.200 77 Q C 1.834 177.861 176.000 0.046 0.000 0.964 77 Q CA 1.090 56.914 55.803 0.035 0.000 0.855 77 Q CB 0.145 28.833 28.738 -0.084 0.000 0.918 77 Q HN 0.603 nan 8.270 nan 0.000 0.444 78 A N 0.900 123.729 122.820 0.014 0.000 1.898 78 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 78 A C 2.044 179.635 177.584 0.013 0.000 1.181 78 A CA 1.391 53.433 52.037 0.008 0.000 0.620 78 A CB -0.384 18.611 19.000 -0.009 0.000 0.819 78 A HN 0.319 nan 8.150 nan 0.000 0.442 79 M N 0.424 120.035 119.600 0.018 0.000 2.132 79 M HA 0.033 4.512 4.480 -0.001 0.000 0.263 79 M C 2.109 178.443 176.300 0.057 0.000 1.065 79 M CA 1.735 57.048 55.300 0.023 0.000 1.122 79 M CB -0.722 31.898 32.600 0.033 0.000 1.365 79 M HN 0.342 nan 8.290 nan 0.000 0.411 80 A N -0.255 122.608 122.820 0.071 0.000 1.933 80 A HA 0.065 4.384 4.320 -0.001 0.000 0.218 80 A C 2.356 179.972 177.584 0.055 0.000 1.175 80 A CA 2.002 54.081 52.037 0.070 0.000 0.628 80 A CB -1.371 17.686 19.000 0.094 0.000 0.814 80 A HN 0.655 nan 8.150 nan 0.000 0.444 81 A N -0.311 122.541 122.820 0.054 0.000 1.929 81 A HA 0.259 4.579 4.320 -0.001 0.000 0.216 81 A C 2.464 180.070 177.584 0.036 0.000 1.176 81 A CA 1.755 53.817 52.037 0.041 0.000 0.628 81 A CB -0.867 18.155 19.000 0.036 0.000 0.816 81 A HN 0.970 nan 8.150 nan 0.000 0.444 82 A N 0.139 122.978 122.820 0.032 0.000 1.898 82 A HA -0.058 4.262 4.320 -0.001 0.000 0.216 82 A C 2.098 179.720 177.584 0.063 0.000 1.181 82 A CA 1.448 53.503 52.037 0.029 0.000 0.620 82 A CB -0.597 18.399 19.000 -0.007 0.000 0.819 82 A HN 0.484 nan 8.150 nan 0.000 0.442 83 I N -0.570 120.054 120.570 0.091 0.000 2.127 83 I HA -0.305 3.865 4.170 -0.001 0.000 0.241 83 I C 2.572 178.727 176.117 0.062 0.000 1.075 83 I CA 1.940 63.306 61.300 0.110 0.000 1.334 83 I CB -0.453 37.613 38.000 0.110 0.000 1.040 83 I HN 0.555 nan 8.210 nan 0.000 0.405 84 E N 1.254 121.482 120.200 0.046 0.000 2.065 84 E HA -0.337 4.012 4.350 -0.001 0.000 0.201 84 E C 2.377 179.012 176.600 0.059 0.000 1.016 84 E CA 1.796 58.222 56.400 0.042 0.000 0.818 84 E CB -0.103 29.613 29.700 0.027 0.000 0.749 84 E HN 0.267 nan 8.360 nan 0.000 0.453 85 R N -0.184 120.348 120.500 0.054 0.000 2.094 85 R HA -0.173 4.166 4.340 -0.001 0.000 0.239 85 R C 2.422 178.766 176.300 0.073 0.000 1.137 85 R CA 1.879 58.012 56.100 0.055 0.000 0.943 85 R CB -0.315 30.010 30.300 0.043 0.000 0.850 85 R HN 0.147 nan 8.270 nan 0.000 0.433 86 V N 1.198 121.159 119.914 0.079 0.000 2.343 86 V HA -0.255 3.865 4.120 -0.001 0.000 0.247 86 V C 2.291 178.462 176.094 0.128 0.000 1.051 86 V CA 1.737 64.094 62.300 0.095 0.000 1.036 86 V CB -0.389 31.491 31.823 0.095 0.000 0.654 86 V HN 0.346 nan 8.190 nan 0.000 0.451 87 L N -0.736 120.559 121.223 0.120 0.000 2.056 87 L HA -0.159 4.181 4.340 -0.001 0.000 0.207 87 L C 2.557 179.615 176.870 0.314 0.000 1.078 87 L CA 1.554 56.513 54.840 0.198 0.000 0.749 87 L CB -0.627 41.472 42.059 0.068 0.000 0.901 87 L HN 0.259 nan 8.230 nan 0.000 0.433 88 K N 0.075 120.588 120.400 0.188 0.000 2.032 88 K HA -0.155 4.164 4.320 -0.001 0.000 0.209 88 K C 2.235 178.901 176.600 0.110 0.000 1.048 88 K CA 1.326 57.695 56.287 0.138 0.000 0.927 88 K CB -0.145 32.403 32.500 0.080 0.000 0.712 88 K HN 0.191 nan 8.250 nan 0.000 0.441 89 R N 0.619 121.187 120.500 0.113 0.000 2.152 89 R HA -0.135 4.205 4.340 -0.001 0.000 0.232 89 R C 1.068 177.454 176.300 0.142 0.000 1.117 89 R CA 1.281 57.441 56.100 0.101 0.000 0.981 89 R CB -0.132 30.223 30.300 0.092 0.000 0.870 89 R HN 0.186 nan 8.270 nan 0.000 0.451 90 D N -1.032 119.506 120.400 0.230 0.000 2.336 90 D HA -0.025 4.615 4.640 -0.001 0.000 0.228 90 D C -0.543 175.859 176.300 0.171 0.000 1.120 90 D CA 0.003 54.179 54.000 0.293 0.000 0.839 90 D CB -0.121 40.966 40.800 0.478 0.000 0.932 90 D HN 0.234 nan 8.370 nan 0.000 0.509 91 H N -2.314 116.747 119.070 -0.015 0.000 2.931 91 H HA -0.164 4.391 4.556 -0.001 0.000 0.290 91 H C -1.118 174.001 175.328 -0.350 0.000 1.264 91 H CA 0.208 56.149 56.048 -0.178 0.000 1.140 91 H CB -1.455 28.159 29.762 -0.246 0.000 1.343 91 H HN 0.181 nan 8.280 nan 0.000 0.403 92 W N 0.813 122.184 121.300 0.118 0.000 2.627 92 W HA 0.435 5.095 4.660 -0.001 0.000 0.339 92 W C 0.058 176.622 176.519 0.074 0.000 1.058 92 W CA -0.775 56.631 57.345 0.100 0.000 1.223 92 W CB 0.978 30.490 29.460 0.087 0.000 1.389 92 W HN 0.246 nan 8.180 nan 0.000 0.541 93 Q N 1.911 121.908 119.800 0.329 0.000 2.278 93 Q HA 0.549 4.888 4.340 -0.001 0.000 0.257 93 Q C -1.276 174.964 176.000 0.400 0.000 0.928 93 Q CA -0.345 55.628 55.803 0.283 0.000 0.932 93 Q CB 1.304 30.186 28.738 0.241 0.000 1.221 93 Q HN 0.440 nan 8.270 nan 0.000 0.434 94 V N 3.683 123.755 119.914 0.263 0.000 2.555 94 V HA 0.448 4.568 4.120 -0.001 0.000 0.302 94 V C -0.593 175.441 176.094 -0.101 0.000 1.038 94 V CA -0.688 61.701 62.300 0.147 0.000 0.887 94 V CB 1.828 33.699 31.823 0.079 0.000 0.991 94 V HN 0.853 nan 8.190 nan 0.000 0.434 95 E N 2.788 122.763 120.200 -0.375 0.000 2.256 95 E HA 0.687 5.037 4.350 -0.001 0.000 0.267 95 E C -1.516 174.882 176.600 -0.337 0.000 0.892 95 E CA -0.712 55.345 56.400 -0.571 0.000 0.775 95 E CB 2.250 31.193 29.700 -1.262 0.000 1.207 95 E HN 0.597 nan 8.360 nan 0.000 0.420 96 I N 2.220 122.610 120.570 -0.300 0.000 2.406 96 I HA 0.511 4.680 4.170 -0.001 0.000 0.290 96 I C -0.610 175.284 176.117 -0.370 0.000 0.999 96 I CA -0.741 60.384 61.300 -0.291 0.000 1.124 96 I CB 1.868 39.701 38.000 -0.279 0.000 1.289 96 I HN 0.448 nan 8.210 nan 0.000 0.441 97 A N 4.994 127.630 122.820 -0.308 0.000 2.303 97 A HA 0.483 4.803 4.320 -0.001 0.000 0.320 97 A C 0.131 177.572 177.584 -0.237 0.000 1.192 97 A CA -0.536 51.345 52.037 -0.260 0.000 0.821 97 A CB 0.300 19.219 19.000 -0.134 0.000 1.188 97 A HN 0.793 nan 8.150 nan 0.000 0.492 98 H N 1.406 120.473 119.070 -0.005 0.000 2.548 98 H HA 0.061 4.617 4.556 -0.001 0.000 0.265 98 H C -0.044 175.294 175.328 0.017 0.000 0.969 98 H CA 1.098 57.149 56.048 0.005 0.000 1.155 98 H CB 0.143 29.908 29.762 0.005 0.000 1.394 98 H HN 0.872 nan 8.280 nan 0.000 0.570 99 N N -2.256 116.507 118.700 0.106 0.000 2.825 99 N HA 0.222 4.961 4.740 -0.001 0.000 0.253 99 N C 1.144 176.700 175.510 0.077 0.000 1.426 99 N CA -0.245 52.862 53.050 0.094 0.000 0.851 99 N CB 0.482 39.036 38.487 0.112 0.000 1.470 99 N HN -0.152 nan 8.380 nan 0.000 0.517 100 G N -0.106 108.746 108.800 0.086 0.000 2.446 100 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.217 100 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.217 100 G C 0.866 175.824 174.900 0.097 0.000 1.168 100 G CA 0.678 45.826 45.100 0.079 0.000 0.771 100 G HN 0.509 nan 8.290 nan 0.000 0.551 101 F N 1.548 121.503 119.950 0.008 0.000 2.102 101 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 101 F C 2.408 178.210 175.800 0.003 0.000 1.105 101 F CA 1.881 59.885 58.000 0.006 0.000 1.239 101 F CB 0.019 39.024 39.000 0.008 0.000 0.991 101 F HN 0.067 nan 8.300 nan 0.000 0.474 102 D N 0.398 120.827 120.400 0.048 0.000 2.123 102 D HA -0.193 4.447 4.640 -0.001 0.000 0.196 102 D C 2.336 178.561 176.300 -0.125 0.000 0.992 102 D CA 1.411 55.376 54.000 -0.059 0.000 0.833 102 D CB -0.469 40.338 40.800 0.010 0.000 0.954 102 D HN 0.406 nan 8.370 nan 0.000 0.455 103 A N 0.769 123.540 122.820 -0.081 0.000 1.877 103 A HA -0.058 4.261 4.320 -0.001 0.000 0.216 103 A C 2.389 179.913 177.584 -0.100 0.000 1.186 103 A CA 2.199 54.191 52.037 -0.075 0.000 0.620 103 A CB -1.091 17.886 19.000 -0.038 0.000 0.822 103 A HN 0.308 nan 8.150 nan 0.000 0.443 104 G N 0.861 109.575 108.800 -0.143 0.000 2.459 104 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.217 104 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.217 104 G C 1.552 176.320 174.900 -0.220 0.000 1.183 104 G CA 1.509 46.507 45.100 -0.171 0.000 0.776 104 G HN 0.870 nan 8.290 nan 0.000 0.552 105 I N -1.480 118.873 120.570 -0.362 0.000 2.286 105 I HA 0.079 4.248 4.170 -0.001 0.000 0.245 105 I C 2.456 178.492 176.117 -0.135 0.000 1.104 105 I CA 1.573 62.696 61.300 -0.294 0.000 1.397 105 I CB -0.315 37.442 38.000 -0.404 0.000 1.072 105 I HN -0.041 nan 8.210 nan 0.000 0.417 106 K N 0.648 120.983 120.400 -0.109 0.000 2.209 106 K HA -0.112 4.207 4.320 -0.001 0.000 0.204 106 K C 2.102 178.735 176.600 0.056 0.000 1.048 106 K CA 1.285 57.558 56.287 -0.023 0.000 0.940 106 K CB -0.337 32.123 32.500 -0.067 0.000 0.729 106 K HN 0.246 nan 8.250 nan 0.000 0.451 107 L N 0.713 121.943 121.223 0.011 0.000 2.079 107 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 107 L C 2.376 179.259 176.870 0.022 0.000 1.081 107 L CA 1.632 56.489 54.840 0.028 0.000 0.752 107 L CB -0.502 41.552 42.059 -0.008 0.000 0.896 107 L HN 0.063 nan 8.230 nan 0.000 0.433 108 S N -2.586 113.113 115.700 -0.002 0.000 2.406 108 S HA -0.101 4.368 4.470 -0.001 0.000 0.224 108 S C 1.886 176.498 174.600 0.019 0.000 1.030 108 S CA 1.293 59.492 58.200 -0.002 0.000 0.958 108 S CB -0.089 63.098 63.200 -0.022 0.000 0.811 108 S HN 0.515 nan 8.310 nan 0.000 0.489 109 T N 0.676 115.253 114.554 0.038 0.000 2.812 109 T HA 0.074 4.424 4.350 -0.001 0.000 0.264 109 T C 1.169 175.955 174.700 0.143 0.000 1.042 109 T CA 1.094 63.235 62.100 0.068 0.000 1.140 109 T CB -0.255 68.643 68.868 0.049 0.000 0.870 109 T HN 0.495 nan 8.240 nan 0.000 0.445 110 F N 1.308 121.244 119.950 -0.023 0.000 2.622 110 F HA 0.303 4.830 4.527 -0.000 0.000 0.288 110 F C 0.420 176.219 175.800 -0.003 0.000 1.120 110 F CA -0.239 57.754 58.000 -0.012 0.000 1.423 110 F CB 0.147 39.136 39.000 -0.017 0.000 1.127 110 F HN 0.080 nan 8.300 nan 0.000 0.588 111 E N 1.964 122.154 120.200 -0.018 0.000 2.197 111 E HA -0.196 4.154 4.350 -0.001 0.000 0.184 111 E C -2.351 174.140 176.600 -0.183 0.000 1.439 111 E CA -0.009 56.338 56.400 -0.088 0.000 0.688 111 E CB -1.579 28.071 29.700 -0.084 0.000 1.090 111 E HN 0.266 nan 8.360 nan 0.000 0.341 112 P HA 0.066 nan 4.420 nan 0.000 0.277 112 P C 0.375 177.655 177.300 -0.034 0.000 1.240 112 P CA 0.073 63.119 63.100 -0.090 0.000 0.798 112 P CB 1.392 33.181 31.700 0.149 0.000 0.979 113 A N 3.166 125.981 122.820 -0.009 0.000 2.014 113 A HA 0.091 4.411 4.320 -0.001 0.000 0.218 113 A C 1.103 178.683 177.584 -0.006 0.000 1.163 113 A CA 1.062 53.110 52.037 0.020 0.000 0.652 113 A CB -0.557 18.502 19.000 0.098 0.000 0.808 113 A HN 0.571 nan 8.150 nan 0.000 0.449 114 I N -1.195 119.357 120.570 -0.030 0.000 2.619 114 I HA 0.392 4.562 4.170 -0.001 0.000 0.292 114 I C -0.641 175.446 176.117 -0.049 0.000 1.100 114 I CA -0.326 60.926 61.300 -0.081 0.000 1.043 114 I CB 2.230 40.104 38.000 -0.210 0.000 1.239 114 I HN 0.226 nan 8.210 nan 0.000 0.420 115 M N 5.660 125.231 119.600 -0.049 0.000 2.243 115 M HA 0.469 4.949 4.480 -0.001 0.000 0.324 115 M C -0.502 175.761 176.300 -0.063 0.000 1.031 115 M CA -0.291 54.988 55.300 -0.035 0.000 0.949 115 M CB 1.665 34.256 32.600 -0.015 0.000 1.615 115 M HN 0.711 nan 8.290 nan 0.000 0.430 116 T N 2.940 117.453 114.554 -0.069 0.000 2.837 116 T HA 0.625 4.974 4.350 -0.001 0.000 0.285 116 T C -0.948 173.728 174.700 -0.041 0.000 0.984 116 T CA -0.787 61.268 62.100 -0.074 0.000 1.049 116 T CB 1.349 70.159 68.868 -0.097 0.000 0.947 116 T HN 0.655 nan 8.240 nan 0.000 0.472 117 L N 2.795 124.000 121.223 -0.030 0.000 2.457 117 L HA 0.521 4.860 4.340 -0.001 0.000 0.266 117 L C -0.788 176.084 176.870 0.005 0.000 0.979 117 L CA -0.408 54.426 54.840 -0.010 0.000 0.857 117 L CB 1.626 43.680 42.059 -0.009 0.000 1.213 117 L HN 0.891 nan 8.230 nan 0.000 0.418 118 D N 3.028 123.439 120.400 0.019 0.000 2.389 118 D HA 0.204 4.843 4.640 -0.001 0.000 0.247 118 D C 0.830 177.148 176.300 0.029 0.000 1.128 118 D CA 0.152 54.173 54.000 0.035 0.000 0.884 118 D CB 0.978 41.807 40.800 0.049 0.000 1.194 118 D HN 0.659 nan 8.370 nan 0.000 0.441 119 L N 2.257 123.498 121.223 0.031 0.000 2.607 119 L HA 0.103 4.443 4.340 -0.001 0.000 0.228 119 L C 1.163 178.048 176.870 0.024 0.000 1.123 119 L CA 0.073 54.928 54.840 0.024 0.000 0.890 119 L CB 0.183 42.254 42.059 0.019 0.000 1.103 119 L HN 0.331 nan 8.230 nan 0.000 0.468 120 S N -0.146 115.573 115.700 0.030 0.000 2.572 120 S HA 0.290 4.760 4.470 -0.001 0.000 0.228 120 S C 0.667 175.283 174.600 0.025 0.000 0.963 120 S CA -0.174 58.043 58.200 0.027 0.000 0.939 120 S CB -0.034 63.184 63.200 0.031 0.000 0.804 120 S HN 0.227 nan 8.310 nan 0.000 0.480 121 M N 3.290 122.906 119.600 0.027 0.000 2.188 121 M HA 0.161 4.640 4.480 -0.001 0.000 0.354 121 M C -1.277 175.036 176.300 0.023 0.000 1.342 121 M CA -1.714 53.603 55.300 0.029 0.000 1.117 121 M CB 0.560 33.180 32.600 0.034 0.000 1.670 121 M HN -0.062 nan 8.290 nan 0.000 0.466 122 P HA -0.099 nan 4.420 nan 0.000 0.221 122 P C 0.396 177.706 177.300 0.017 0.000 1.150 122 P CA 1.375 64.484 63.100 0.015 0.000 0.800 122 P CB 0.235 31.942 31.700 0.012 0.000 0.787 123 K N -1.566 118.847 120.400 0.022 0.000 2.373 123 K HA 0.189 4.509 4.320 -0.001 0.000 0.200 123 K C 0.099 176.716 176.600 0.028 0.000 1.054 123 K CA -0.275 56.026 56.287 0.023 0.000 1.065 123 K CB 0.430 32.945 32.500 0.025 0.000 0.886 123 K HN 0.008 nan 8.250 nan 0.000 0.546 124 L N 1.441 122.681 121.223 0.029 0.000 2.349 124 L HA 0.367 4.707 4.340 -0.001 0.000 0.278 124 L C -1.577 175.307 176.870 0.023 0.000 0.996 124 L CA -0.651 54.207 54.840 0.030 0.000 0.825 124 L CB 1.529 43.608 42.059 0.035 0.000 1.243 124 L HN -0.129 nan 8.230 nan 0.000 0.412 125 D N 3.041 123.452 120.400 0.020 0.000 2.359 125 D HA 0.341 4.981 4.640 -0.001 0.000 0.230 125 D C 1.208 177.516 176.300 0.013 0.000 1.118 125 D CA 0.339 54.347 54.000 0.015 0.000 0.844 125 D CB 1.912 42.719 40.800 0.012 0.000 1.059 125 D HN 0.750 nan 8.370 nan 0.000 0.493 126 G N 3.335 112.142 108.800 0.011 0.000 2.469 126 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.220 126 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.220 126 G C 1.419 176.323 174.900 0.006 0.000 1.136 126 G CA 0.402 45.507 45.100 0.009 0.000 0.759 126 G HN 0.514 nan 8.290 nan 0.000 0.562 127 L N 0.939 122.165 121.223 0.004 0.000 2.079 127 L HA -0.045 4.294 4.340 -0.001 0.000 0.210 127 L C 2.335 179.208 176.870 0.005 0.000 1.081 127 L CA 1.601 56.443 54.840 0.002 0.000 0.752 127 L CB -0.417 41.642 42.059 0.000 0.000 0.896 127 L HN 0.115 nan 8.230 nan 0.000 0.433 128 D N -1.128 119.277 120.400 0.008 0.000 2.144 128 D HA -0.124 4.516 4.640 -0.001 0.000 0.200 128 D C 2.397 178.704 176.300 0.011 0.000 0.978 128 D CA 1.051 55.058 54.000 0.011 0.000 0.833 128 D CB -0.111 40.698 40.800 0.016 0.000 0.961 128 D HN 0.131 nan 8.370 nan 0.000 0.470 129 V N 1.443 121.363 119.914 0.010 0.000 2.255 129 V HA -0.244 3.875 4.120 -0.001 0.000 0.247 129 V C 2.536 178.632 176.094 0.003 0.000 1.051 129 V CA 1.318 63.621 62.300 0.007 0.000 1.018 129 V CB -0.421 31.405 31.823 0.004 0.000 0.641 129 V HN 0.191 nan 8.190 nan 0.000 0.445 130 I N -0.509 120.063 120.570 0.002 0.000 2.226 130 I HA -0.232 3.937 4.170 -0.001 0.000 0.245 130 I C 2.700 178.818 176.117 0.002 0.000 1.100 130 I CA 1.593 62.893 61.300 0.001 0.000 1.374 130 I CB -0.499 37.501 38.000 0.000 0.000 1.057 130 I HN 0.189 nan 8.210 nan 0.000 0.413 131 R N 0.181 120.682 120.500 0.003 0.000 2.115 131 R HA -0.106 4.233 4.340 -0.001 0.000 0.230 131 R C 2.568 178.872 176.300 0.005 0.000 1.111 131 R CA 1.392 57.494 56.100 0.004 0.000 0.976 131 R CB -0.306 29.997 30.300 0.004 0.000 0.870 131 R HN 0.275 nan 8.270 nan 0.000 0.445 132 S N 0.683 116.387 115.700 0.007 0.000 2.387 132 S HA -0.022 4.448 4.470 -0.001 0.000 0.226 132 S C 1.895 176.497 174.600 0.005 0.000 1.026 132 S CA 0.741 58.946 58.200 0.008 0.000 0.972 132 S CB -0.024 63.183 63.200 0.011 0.000 0.814 132 S HN 0.216 nan 8.310 nan 0.000 0.477 133 L N 0.992 122.216 121.223 0.002 0.000 2.046 133 L HA -0.055 4.284 4.340 -0.001 0.000 0.208 133 L C 2.920 179.790 176.870 0.001 0.000 1.077 133 L CA 1.641 56.481 54.840 -0.000 0.000 0.747 133 L CB -0.464 41.593 42.059 -0.002 0.000 0.896 133 L HN 0.358 nan 8.230 nan 0.000 0.432 134 R N 0.134 120.635 120.500 0.001 0.000 2.066 134 R HA -0.185 4.155 4.340 -0.001 0.000 0.232 134 R C 2.220 178.522 176.300 0.002 0.000 1.131 134 R CA 1.533 57.634 56.100 0.002 0.000 0.955 134 R CB -0.063 30.238 30.300 0.001 0.000 0.851 134 R HN 0.325 nan 8.270 nan 0.000 0.432 135 Q N -0.273 119.530 119.800 0.004 0.000 2.378 135 Q HA 0.035 4.375 4.340 -0.001 0.000 0.205 135 Q C 0.940 176.943 176.000 0.005 0.000 0.954 135 Q CA 0.796 56.602 55.803 0.005 0.000 0.901 135 Q CB 0.367 29.109 28.738 0.006 0.000 0.981 135 Q HN 0.345 nan 8.270 nan 0.000 0.483 136 N N 0.330 119.033 118.700 0.005 0.000 2.280 136 N HA 0.038 4.778 4.740 -0.001 0.000 0.192 136 N C -0.615 174.896 175.510 0.003 0.000 1.109 136 N CA 0.222 53.275 53.050 0.005 0.000 0.855 136 N CB 0.532 39.022 38.487 0.005 0.000 0.974 136 N HN 0.095 nan 8.380 nan 0.000 0.482 137 K N 0.217 120.618 120.400 0.002 0.000 3.071 137 K HA -0.132 4.187 4.320 -0.001 0.000 0.262 137 K C -0.610 175.990 176.600 0.000 0.000 0.977 137 K CA 0.091 56.379 56.287 0.001 0.000 0.721 137 K CB -1.690 30.811 32.500 0.002 0.000 1.293 137 K HN -0.043 nan 8.250 nan 0.000 0.475 138 V N 1.076 120.990 119.914 -0.001 0.000 2.493 138 V HA 0.099 4.218 4.120 -0.001 0.000 0.292 138 V C 1.138 177.230 176.094 -0.003 0.000 1.016 138 V CA 0.531 62.829 62.300 -0.002 0.000 1.097 138 V CB 0.733 32.554 31.823 -0.004 0.000 0.947 138 V HN 0.435 nan 8.190 nan 0.000 0.479 139 A N 5.058 127.876 122.820 -0.003 0.000 2.322 139 A HA 0.431 4.750 4.320 -0.001 0.000 0.269 139 A C 0.945 178.526 177.584 -0.005 0.000 1.094 139 A CA -0.427 51.608 52.037 -0.004 0.000 0.807 139 A CB -0.083 18.915 19.000 -0.004 0.000 1.047 139 A HN 1.028 nan 8.150 nan 0.000 0.487 140 N N 0.499 119.196 118.700 -0.005 0.000 2.714 140 N HA -0.158 4.582 4.740 -0.001 0.000 0.252 140 N C -0.440 175.066 175.510 -0.007 0.000 1.014 140 N CA 1.138 54.184 53.050 -0.006 0.000 0.735 140 N CB -1.025 37.457 38.487 -0.008 0.000 0.924 140 N HN 0.851 nan 8.380 nan 0.000 0.540 141 Q N 0.517 120.314 119.800 -0.005 0.000 2.421 141 Q HA 0.236 4.576 4.340 -0.001 0.000 0.255 141 Q C -1.644 174.352 176.000 -0.006 0.000 1.013 141 Q CA -0.808 54.992 55.803 -0.006 0.000 0.895 141 Q CB 0.354 29.089 28.738 -0.005 0.000 1.271 141 Q HN 0.247 nan 8.270 nan 0.000 0.460 142 P HA 0.050 nan 4.420 nan 0.000 0.274 142 P C -0.980 176.311 177.300 -0.015 0.000 1.246 142 P CA -0.180 62.914 63.100 -0.010 0.000 0.795 142 P CB 0.737 32.433 31.700 -0.007 0.000 1.006 143 K N 1.098 121.485 120.400 -0.023 0.000 2.298 143 K HA 0.365 4.685 4.320 -0.001 0.000 0.280 143 K C 0.017 176.591 176.600 -0.044 0.000 1.032 143 K CA -0.346 55.923 56.287 -0.030 0.000 0.958 143 K CB 0.326 32.806 32.500 -0.034 0.000 0.978 143 K HN 0.402 nan 8.250 nan 0.000 0.472 144 I N 3.667 124.215 120.570 -0.036 0.000 2.339 144 I HA 0.159 4.329 4.170 -0.001 0.000 0.290 144 I C -0.725 175.364 176.117 -0.046 0.000 0.994 144 I CA -0.906 60.371 61.300 -0.038 0.000 1.191 144 I CB 1.241 39.229 38.000 -0.020 0.000 1.343 144 I HN 0.305 nan 8.210 nan 0.000 0.458 145 L N 8.523 129.704 121.223 -0.069 0.000 2.294 145 L HA 0.536 4.875 4.340 -0.001 0.000 0.283 145 L C -0.805 176.028 176.870 -0.062 0.000 1.015 145 L CA -0.315 54.474 54.840 -0.085 0.000 0.831 145 L CB 1.396 43.365 42.059 -0.150 0.000 1.217 145 L HN 0.328 nan 8.230 nan 0.000 0.420 146 V N 6.185 126.087 119.914 -0.020 0.000 2.465 146 V HA 0.422 4.542 4.120 -0.001 0.000 0.279 146 V C -0.338 175.760 176.094 0.007 0.000 1.045 146 V CA -0.391 61.912 62.300 0.005 0.000 0.938 146 V CB 1.891 33.731 31.823 0.029 0.000 0.986 146 V HN 0.547 nan 8.190 nan 0.000 0.467 147 V N 5.398 125.315 119.914 0.005 0.000 2.334 147 V HA 0.347 4.466 4.120 -0.001 0.000 0.281 147 V C 0.338 176.468 176.094 0.060 0.000 1.016 147 V CA -0.273 62.039 62.300 0.021 0.000 0.832 147 V CB 1.622 33.462 31.823 0.028 0.000 0.999 147 V HN 0.875 nan 8.190 nan 0.000 0.439 148 S N 3.962 119.709 115.700 0.078 0.000 2.584 148 S HA 0.670 5.140 4.470 -0.001 0.000 0.273 148 S C 0.608 175.251 174.600 0.072 0.000 1.311 148 S CA 0.282 58.522 58.200 0.067 0.000 1.034 148 S CB 1.154 64.395 63.200 0.069 0.000 0.939 148 S HN 0.952 nan 8.310 nan 0.000 0.513 149 G N 2.064 110.892 108.800 0.048 0.000 2.782 149 G HA2 0.407 4.367 3.960 -0.001 0.000 0.201 149 G HA3 0.407 4.367 3.960 -0.001 0.000 0.201 149 G C 0.597 175.515 174.900 0.031 0.000 1.374 149 G CA -0.287 44.838 45.100 0.042 0.000 1.039 149 G HN 0.736 nan 8.290 nan 0.000 0.576 150 L N -1.286 119.950 121.223 0.022 0.000 2.376 150 L HA 0.253 4.593 4.340 -0.001 0.000 0.219 150 L C 0.865 177.740 176.870 0.008 0.000 1.133 150 L CA 0.340 55.189 54.840 0.015 0.000 0.816 150 L CB -0.714 41.352 42.059 0.012 0.000 0.933 150 L HN 0.170 nan 8.230 nan 0.000 0.449 151 D N 1.055 121.458 120.400 0.006 0.000 2.416 151 D HA 0.053 4.692 4.640 -0.001 0.000 0.240 151 D C 0.909 177.203 176.300 -0.010 0.000 1.250 151 D CA 0.070 54.069 54.000 -0.002 0.000 0.967 151 D CB 0.612 41.412 40.800 -0.001 0.000 1.059 151 D HN 0.040 nan 8.370 nan 0.000 0.512 152 K N 2.296 122.686 120.400 -0.015 0.000 2.296 152 K HA 0.010 4.330 4.320 -0.001 0.000 0.200 152 K C 1.549 178.123 176.600 -0.043 0.000 1.048 152 K CA 0.429 56.698 56.287 -0.031 0.000 0.966 152 K CB -0.019 32.465 32.500 -0.028 0.000 0.754 152 K HN 0.404 nan 8.250 nan 0.000 0.466 153 A N 1.598 124.400 122.820 -0.031 0.000 1.897 153 A HA -0.164 4.156 4.320 -0.001 0.000 0.215 153 A C 2.215 179.779 177.584 -0.034 0.000 1.181 153 A CA 1.739 53.756 52.037 -0.032 0.000 0.620 153 A CB -0.276 18.711 19.000 -0.022 0.000 0.821 153 A HN 0.207 nan 8.150 nan 0.000 0.443 154 K N -0.140 120.245 120.400 -0.025 0.000 2.032 154 K HA -0.156 4.164 4.320 -0.001 0.000 0.209 154 K C 1.756 178.336 176.600 -0.033 0.000 1.048 154 K CA 1.659 57.932 56.287 -0.022 0.000 0.927 154 K CB -0.607 31.886 32.500 -0.011 0.000 0.712 154 K HN 0.305 nan 8.250 nan 0.000 0.441 155 L N 1.227 122.424 121.223 -0.043 0.000 1.971 155 L HA -0.236 4.103 4.340 -0.001 0.000 0.215 155 L C 2.375 179.181 176.870 -0.106 0.000 1.072 155 L CA 2.303 57.101 54.840 -0.071 0.000 0.758 155 L CB -1.236 40.769 42.059 -0.090 0.000 0.889 155 L HN 0.440 nan 8.230 nan 0.000 0.433 156 Q N -0.811 118.921 119.800 -0.113 0.000 2.135 156 Q HA -0.268 4.072 4.340 -0.001 0.000 0.204 156 Q C 2.311 178.265 176.000 -0.077 0.000 0.981 156 Q CA 2.101 57.833 55.803 -0.118 0.000 0.856 156 Q CB -0.397 28.283 28.738 -0.097 0.000 0.902 156 Q HN 0.666 nan 8.270 nan 0.000 0.425 157 Q N -0.493 119.275 119.800 -0.053 0.000 2.050 157 Q HA -0.015 4.325 4.340 -0.001 0.000 0.202 157 Q C 1.892 177.874 176.000 -0.029 0.000 0.980 157 Q CA 2.051 57.834 55.803 -0.035 0.000 0.840 157 Q CB -0.733 27.990 28.738 -0.025 0.000 0.898 157 Q HN 0.454 nan 8.270 nan 0.000 0.424 158 A N -0.705 122.097 122.820 -0.029 0.000 1.940 158 A HA -0.140 4.180 4.320 -0.001 0.000 0.219 158 A C 2.275 179.848 177.584 -0.017 0.000 1.176 158 A CA 1.677 53.703 52.037 -0.018 0.000 0.631 158 A CB -0.810 18.182 19.000 -0.013 0.000 0.814 158 A HN 0.275 nan 8.150 nan 0.000 0.446 159 V N -0.367 119.525 119.914 -0.036 0.000 2.307 159 V HA -0.200 3.919 4.120 -0.001 0.000 0.245 159 V C 2.740 178.824 176.094 -0.017 0.000 1.045 159 V CA 2.450 64.734 62.300 -0.028 0.000 1.024 159 V CB -1.132 30.634 31.823 -0.095 0.000 0.651 159 V HN 0.618 nan 8.190 nan 0.000 0.449 160 T N -0.593 113.943 114.554 -0.029 0.000 2.867 160 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 160 T C 1.565 176.259 174.700 -0.009 0.000 1.057 160 T CA 1.115 63.204 62.100 -0.018 0.000 1.136 160 T CB -0.217 68.637 68.868 -0.023 0.000 0.874 160 T HN 0.545 nan 8.240 nan 0.000 0.466 161 E N 0.203 120.397 120.200 -0.010 0.000 2.502 161 E HA 0.208 4.557 4.350 -0.001 0.000 0.194 161 E C 1.429 178.028 176.600 -0.002 0.000 1.062 161 E CA 0.206 56.603 56.400 -0.005 0.000 0.867 161 E CB 0.126 29.823 29.700 -0.006 0.000 0.888 161 E HN 0.594 nan 8.360 nan 0.000 0.510 162 G N 0.722 109.522 108.800 0.001 0.000 2.273 162 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.162 162 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.162 162 G C 0.339 175.243 174.900 0.007 0.000 1.006 162 G CA -0.273 44.829 45.100 0.004 0.000 0.704 162 G HN 0.363 nan 8.290 nan 0.000 0.487 163 A N 0.804 123.630 122.820 0.010 0.000 2.546 163 A HA 0.441 4.761 4.320 -0.001 0.000 0.243 163 A C 1.257 178.855 177.584 0.024 0.000 1.063 163 A CA 1.053 53.099 52.037 0.015 0.000 0.757 163 A CB 0.187 19.201 19.000 0.024 0.000 0.991 163 A HN 0.292 nan 8.150 nan 0.000 0.503 164 D N 0.483 120.889 120.400 0.009 0.000 2.224 164 D HA -0.035 4.605 4.640 -0.001 0.000 0.205 164 D C 0.117 176.422 176.300 0.009 0.000 0.965 164 D CA 1.357 55.359 54.000 0.004 0.000 0.852 164 D CB 0.349 41.140 40.800 -0.014 0.000 0.947 164 D HN 0.678 nan 8.370 nan 0.000 0.494 165 D N -1.781 118.625 120.400 0.011 0.000 2.713 165 D HA 0.182 4.822 4.640 -0.001 0.000 0.306 165 D C -1.591 174.745 176.300 0.059 0.000 1.299 165 D CA -0.660 53.342 54.000 0.003 0.000 0.823 165 D CB 1.290 42.020 40.800 -0.117 0.000 1.353 165 D HN -0.046 nan 8.370 nan 0.000 0.447 166 Y N -0.807 119.447 120.300 -0.077 0.000 2.562 166 Y HA 0.765 5.315 4.550 -0.001 0.000 0.345 166 Y C -1.736 174.098 175.900 -0.111 0.000 1.045 166 Y CA -1.091 56.960 58.100 -0.082 0.000 1.028 166 Y CB 1.450 39.880 38.460 -0.051 0.000 1.297 166 Y HN 0.288 nan 8.280 nan 0.000 0.463 167 L N 2.842 124.053 121.223 -0.020 0.000 2.408 167 L HA 0.490 4.829 4.340 -0.001 0.000 0.268 167 L C -1.120 175.783 176.870 0.055 0.000 0.986 167 L CA -0.772 53.988 54.840 -0.133 0.000 0.820 167 L CB 2.471 44.275 42.059 -0.424 0.000 1.303 167 L HN 0.829 nan 8.230 nan 0.000 0.411 168 E N 3.499 123.772 120.200 0.122 0.000 2.133 168 E HA 0.271 4.621 4.350 -0.001 0.000 0.274 168 E C -0.958 175.784 176.600 0.237 0.000 0.930 168 E CA -0.703 55.802 56.400 0.174 0.000 0.770 168 E CB 1.963 31.764 29.700 0.167 0.000 1.104 168 E HN 0.332 nan 8.360 nan 0.000 0.403 169 K N 3.771 124.310 120.400 0.232 0.000 2.436 169 K HA 0.118 4.438 4.320 -0.001 0.000 0.275 169 K C -1.900 174.762 176.600 0.104 0.000 0.999 169 K CA -1.086 55.320 56.287 0.199 0.000 0.980 169 K CB 0.180 32.756 32.500 0.128 0.000 0.919 169 K HN 0.332 nan 8.250 nan 0.000 0.484 170 P HA 0.211 nan 4.420 nan 0.000 0.279 170 P C -1.047 176.292 177.300 0.064 0.000 1.252 170 P CA -0.382 62.706 63.100 -0.020 0.000 0.811 170 P CB 0.458 32.110 31.700 -0.080 0.000 1.035 171 F N -0.923 119.029 119.950 0.002 0.000 2.603 171 F HA 0.596 5.123 4.527 -0.001 0.000 0.317 171 F C -0.354 175.443 175.800 -0.005 0.000 1.066 171 F CA -1.262 56.736 58.000 -0.003 0.000 0.941 171 F CB 1.163 40.156 39.000 -0.012 0.000 1.291 171 F HN 0.211 nan 8.300 nan 0.000 0.472 172 D N 0.383 120.907 120.400 0.207 0.000 2.387 172 D HA 0.200 4.839 4.640 -0.001 0.000 0.255 172 D C 0.067 176.510 176.300 0.239 0.000 1.081 172 D CA -0.526 53.547 54.000 0.121 0.000 0.994 172 D CB 0.736 41.577 40.800 0.068 0.000 1.127 172 D HN 0.547 nan 8.370 nan 0.000 0.513 173 N N 0.380 119.167 118.700 0.145 0.000 2.149 173 N HA -0.163 4.577 4.740 -0.001 0.000 0.188 173 N C 0.979 176.553 175.510 0.108 0.000 1.019 173 N CA 0.920 54.057 53.050 0.145 0.000 0.857 173 N CB -0.314 38.228 38.487 0.093 0.000 0.997 173 N HN 0.499 nan 8.380 nan 0.000 0.426 174 D N 0.624 121.077 120.400 0.089 0.000 2.144 174 D HA 0.008 4.648 4.640 -0.001 0.000 0.199 174 D C 1.751 178.076 176.300 0.041 0.000 0.984 174 D CA 0.977 55.017 54.000 0.067 0.000 0.834 174 D CB -0.102 40.734 40.800 0.060 0.000 0.955 174 D HN 0.243 nan 8.370 nan 0.000 0.465 175 A N 0.339 123.189 122.820 0.049 0.000 1.898 175 A HA -0.101 4.219 4.320 -0.001 0.000 0.216 175 A C 2.127 179.649 177.584 -0.103 0.000 1.181 175 A CA 0.978 53.010 52.037 -0.008 0.000 0.620 175 A CB -0.693 18.325 19.000 0.029 0.000 0.819 175 A HN 0.303 nan 8.150 nan 0.000 0.442 176 L N 0.060 121.229 121.223 -0.090 0.000 1.989 176 L HA -0.159 4.181 4.340 -0.001 0.000 0.211 176 L C 2.230 178.964 176.870 -0.227 0.000 1.071 176 L CA 1.906 56.607 54.840 -0.232 0.000 0.749 176 L CB -0.612 41.388 42.059 -0.099 0.000 0.890 176 L HN 0.399 nan 8.230 nan 0.000 0.431 177 L N -0.732 120.396 121.223 -0.159 0.000 2.083 177 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 177 L C 2.286 178.913 176.870 -0.405 0.000 1.083 177 L CA 1.185 55.847 54.840 -0.295 0.000 0.752 177 L CB -0.858 41.151 42.059 -0.083 0.000 0.899 177 L HN 0.318 nan 8.230 nan 0.000 0.433 178 D N -0.148 120.169 120.400 -0.139 0.000 2.097 178 D HA -0.137 4.503 4.640 -0.001 0.000 0.195 178 D C 2.366 178.601 176.300 -0.108 0.000 0.989 178 D CA 0.904 54.877 54.000 -0.044 0.000 0.827 178 D CB -0.082 40.707 40.800 -0.018 0.000 0.966 178 D HN 0.144 nan 8.370 nan 0.000 0.456 179 R N 0.555 120.944 120.500 -0.185 0.000 2.081 179 R HA -0.075 4.265 4.340 -0.001 0.000 0.235 179 R C 2.306 178.480 176.300 -0.210 0.000 1.131 179 R CA 0.421 56.396 56.100 -0.208 0.000 0.960 179 R CB -0.885 29.253 30.300 -0.269 0.000 0.856 179 R HN 0.279 nan 8.270 nan 0.000 0.436 180 I N 0.685 121.074 120.570 -0.301 0.000 2.163 180 I HA -0.252 3.917 4.170 -0.001 0.000 0.243 180 I C 2.154 178.170 176.117 -0.167 0.000 1.085 180 I CA 1.617 62.706 61.300 -0.352 0.000 1.347 180 I CB -1.334 36.340 38.000 -0.544 0.000 1.044 180 I HN 0.286 nan 8.210 nan 0.000 0.408 181 H N 0.113 119.188 119.070 0.008 0.000 2.423 181 H HA -0.126 4.430 4.556 -0.001 0.000 0.297 181 H C 1.785 177.131 175.328 0.030 0.000 1.075 181 H CA 1.051 57.143 56.048 0.073 0.000 1.342 181 H CB 0.063 29.871 29.762 0.078 0.000 1.395 181 H HN 0.293 nan 8.280 nan 0.000 0.530 182 D N 0.435 120.888 120.400 0.087 0.000 2.144 182 D HA -0.111 4.528 4.640 -0.001 0.000 0.200 182 D C 1.972 178.280 176.300 0.014 0.000 0.978 182 D CA 0.459 54.478 54.000 0.032 0.000 0.833 182 D CB -0.161 40.628 40.800 -0.019 0.000 0.961 182 D HN 0.144 nan 8.370 nan 0.000 0.470 183 L N 0.508 121.722 121.223 -0.015 0.000 2.042 183 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 183 L C 2.240 179.123 176.870 0.021 0.000 1.076 183 L CA 1.281 56.107 54.840 -0.024 0.000 0.749 183 L CB -0.783 41.227 42.059 -0.081 0.000 0.893 183 L HN 0.064 nan 8.230 nan 0.000 0.432 184 V N -3.902 116.056 119.914 0.074 0.000 3.649 184 V HA 0.229 4.349 4.120 -0.001 0.000 0.275 184 V C 0.680 176.829 176.094 0.091 0.000 1.281 184 V CA -0.165 62.204 62.300 0.116 0.000 1.143 184 V CB -0.724 31.241 31.823 0.237 0.000 0.892 184 V HN 0.308 nan 8.190 nan 0.000 0.441 185 N N 0.000 118.742 118.700 0.071 0.000 1.763 185 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 185 N CA 0.000 53.079 53.050 0.048 0.000 0.885 185 N CB 0.000 38.517 38.487 0.050 0.000 1.341 185 N HN 0.000 nan 8.380 nan 0.000 0.667