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_D 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 0.000 174.624 174.600 0.041 0.000 1.055 63 S CA 0.000 58.240 58.200 0.066 0.000 1.107 63 S CB 0.000 63.246 63.200 0.077 0.000 0.593 64 L N 2.396 123.646 121.223 0.046 0.000 2.472 64 L HA 0.375 4.715 4.340 -0.000 0.000 0.260 64 L C 0.829 177.692 176.870 -0.010 0.000 1.209 64 L CA -0.576 54.278 54.840 0.022 0.000 0.817 64 L CB 0.340 42.421 42.059 0.036 0.000 1.106 64 L HN 0.665 nan 8.230 nan 0.000 0.479 65 K N 1.141 121.529 120.400 -0.019 0.000 2.469 65 K HA -0.051 4.269 4.320 -0.000 0.000 0.274 65 K C 1.169 177.730 176.600 -0.066 0.000 0.983 65 K CA 0.045 56.309 56.287 -0.039 0.000 0.974 65 K CB 0.711 33.191 32.500 -0.033 0.000 0.913 65 K HN 0.625 nan 8.250 nan 0.000 0.493 66 Q N 1.590 121.336 119.800 -0.091 0.000 2.197 66 Q HA -0.216 4.124 4.340 -0.000 0.000 0.207 66 Q C 1.545 177.502 176.000 -0.071 0.000 0.984 66 Q CA 1.899 57.621 55.803 -0.135 0.000 0.869 66 Q CB -0.410 28.253 28.738 -0.125 0.000 0.906 66 Q HN 0.794 nan 8.270 nan 0.000 0.426 67 S N 0.184 115.872 115.700 -0.019 0.000 2.507 67 S HA 0.008 4.478 4.470 -0.000 0.000 0.235 67 S C 1.310 175.987 174.600 0.129 0.000 0.988 67 S CA 0.377 58.603 58.200 0.044 0.000 0.944 67 S CB 0.198 63.410 63.200 0.019 0.000 0.762 67 S HN 0.149 nan 8.310 nan 0.000 0.526 68 K N 1.094 121.540 120.400 0.078 0.000 2.455 68 K HA 0.323 4.643 4.320 -0.000 0.000 0.206 68 K C -0.262 176.545 176.600 0.345 0.000 1.027 68 K CA -0.014 56.351 56.287 0.130 0.000 1.113 68 K CB 0.468 32.911 32.500 -0.094 0.000 0.850 68 K HN 0.439 nan 8.250 nan 0.000 0.503 69 R N 0.717 121.333 120.500 0.192 0.000 2.346 69 R HA 0.524 4.864 4.340 -0.000 0.000 0.311 69 R C -0.162 176.235 176.300 0.162 0.000 0.983 69 R CA -0.373 55.763 56.100 0.060 0.000 0.880 69 R CB 1.338 31.288 30.300 -0.584 0.000 1.100 69 R HN -0.044 nan 8.270 nan 0.000 0.453 70 I N 3.900 124.648 120.570 0.296 0.000 2.466 70 I HA 0.216 4.386 4.170 -0.000 0.000 0.289 70 I C -0.911 175.359 176.117 0.255 0.000 1.026 70 I CA -1.145 60.247 61.300 0.154 0.000 1.078 70 I CB 1.983 39.945 38.000 -0.064 0.000 1.249 70 I HN 0.295 nan 8.210 nan 0.000 0.429 71 L N 8.099 129.430 121.223 0.180 0.000 2.276 71 L HA 0.473 4.813 4.340 -0.000 0.000 0.286 71 L C -0.629 176.242 176.870 0.001 0.000 1.061 71 L CA -0.104 54.794 54.840 0.098 0.000 0.807 71 L CB 1.394 43.518 42.059 0.108 0.000 1.177 71 L HN 0.322 nan 8.230 nan 0.000 0.429 72 V N 6.321 126.213 119.914 -0.037 0.000 2.347 72 V HA 0.396 4.516 4.120 -0.000 0.000 0.280 72 V C -0.388 175.670 176.094 -0.060 0.000 1.021 72 V CA -0.618 61.655 62.300 -0.044 0.000 0.847 72 V CB 1.604 33.405 31.823 -0.037 0.000 0.990 72 V HN 0.512 nan 8.190 nan 0.000 0.444 73 V N 4.567 124.460 119.914 -0.036 0.000 2.334 73 V HA 0.641 4.761 4.120 -0.000 0.000 0.281 73 V C -0.611 175.486 176.094 0.005 0.000 1.016 73 V CA -0.186 62.097 62.300 -0.029 0.000 0.832 73 V CB 1.388 33.200 31.823 -0.018 0.000 0.999 73 V HN 0.941 nan 8.190 nan 0.000 0.439 74 D N 2.703 123.117 120.400 0.023 0.000 2.787 74 D HA 0.149 4.789 4.640 -0.000 0.000 0.215 74 D C 0.187 176.573 176.300 0.142 0.000 1.246 74 D CA -0.347 53.694 54.000 0.069 0.000 0.798 74 D CB 2.233 43.076 40.800 0.071 0.000 1.649 74 D HN 0.556 nan 8.370 nan 0.000 0.507 75 D N 1.088 121.565 120.400 0.129 0.000 2.289 75 D HA -0.087 4.553 4.640 -0.000 0.000 0.207 75 D C 0.255 176.612 176.300 0.096 0.000 0.966 75 D CA 0.018 54.106 54.000 0.148 0.000 0.868 75 D CB 0.164 41.011 40.800 0.078 0.000 0.943 75 D HN 0.273 nan 8.370 nan 0.000 0.514 76 D N 1.368 121.816 120.400 0.081 0.000 2.342 76 D HA -0.015 4.625 4.640 -0.000 0.000 0.260 76 D C 0.996 177.340 176.300 0.074 0.000 1.278 76 D CA 0.072 54.102 54.000 0.049 0.000 0.910 76 D CB 1.079 41.903 40.800 0.040 0.000 1.079 76 D HN 0.170 nan 8.370 nan 0.000 0.496 77 Q N 2.701 122.525 119.800 0.039 0.000 2.172 77 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 77 Q C 1.920 177.953 176.000 0.055 0.000 0.964 77 Q CA 1.144 56.989 55.803 0.070 0.000 0.855 77 Q CB 0.062 28.779 28.738 -0.035 0.000 0.918 77 Q HN 0.603 nan 8.270 nan 0.000 0.444 78 A N 1.201 124.034 122.820 0.022 0.000 1.877 78 A HA -0.228 4.091 4.320 -0.000 0.000 0.216 78 A C 2.094 179.687 177.584 0.014 0.000 1.186 78 A CA 1.678 53.722 52.037 0.011 0.000 0.620 78 A CB -0.466 18.531 19.000 -0.005 0.000 0.822 78 A HN 0.325 nan 8.150 nan 0.000 0.443 79 M N 0.326 119.937 119.600 0.018 0.000 2.086 79 M HA 0.003 4.482 4.480 -0.000 0.000 0.261 79 M C 2.171 178.501 176.300 0.050 0.000 1.067 79 M CA 1.723 57.035 55.300 0.021 0.000 1.116 79 M CB -0.866 31.752 32.600 0.030 0.000 1.348 79 M HN 0.374 nan 8.290 nan 0.000 0.407 80 A N -0.099 122.760 122.820 0.064 0.000 1.892 80 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 80 A C 2.404 180.017 177.584 0.048 0.000 1.188 80 A CA 2.518 54.591 52.037 0.061 0.000 0.631 80 A CB -1.583 17.467 19.000 0.084 0.000 0.822 80 A HN 0.678 nan 8.150 nan 0.000 0.447 81 A N -0.478 122.372 122.820 0.050 0.000 1.933 81 A HA 0.181 4.500 4.320 -0.000 0.000 0.218 81 A C 2.466 180.069 177.584 0.031 0.000 1.175 81 A CA 2.065 54.125 52.037 0.037 0.000 0.628 81 A CB -0.884 18.136 19.000 0.034 0.000 0.814 81 A HN 1.073 nan 8.150 nan 0.000 0.444 82 A N -0.136 122.701 122.820 0.028 0.000 1.929 82 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 82 A C 2.096 179.710 177.584 0.049 0.000 1.176 82 A CA 1.318 53.369 52.037 0.024 0.000 0.628 82 A CB -0.521 18.475 19.000 -0.006 0.000 0.816 82 A HN 0.480 nan 8.150 nan 0.000 0.444 83 I N -0.445 120.167 120.570 0.070 0.000 2.142 83 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 83 I C 2.557 178.705 176.117 0.051 0.000 1.078 83 I CA 1.849 63.202 61.300 0.087 0.000 1.343 83 I CB -0.430 37.626 38.000 0.093 0.000 1.046 83 I HN 0.567 nan 8.210 nan 0.000 0.405 84 E N 1.413 121.637 120.200 0.039 0.000 2.086 84 E HA -0.333 4.017 4.350 -0.000 0.000 0.200 84 E C 2.407 179.039 176.600 0.053 0.000 1.012 84 E CA 1.727 58.150 56.400 0.038 0.000 0.812 84 E CB -0.139 29.576 29.700 0.024 0.000 0.743 84 E HN 0.296 nan 8.360 nan 0.000 0.453 85 R N -0.107 120.422 120.500 0.048 0.000 2.096 85 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 85 R C 2.369 178.708 176.300 0.066 0.000 1.127 85 R CA 1.356 57.486 56.100 0.050 0.000 0.968 85 R CB -0.026 30.296 30.300 0.038 0.000 0.861 85 R HN 0.156 nan 8.270 nan 0.000 0.440 86 V N 1.236 121.192 119.914 0.070 0.000 2.307 86 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 86 V C 2.306 178.470 176.094 0.116 0.000 1.045 86 V CA 1.579 63.929 62.300 0.084 0.000 1.024 86 V CB -0.361 31.510 31.823 0.080 0.000 0.651 86 V HN 0.310 nan 8.190 nan 0.000 0.449 87 L N -0.584 120.703 121.223 0.106 0.000 2.046 87 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 87 L C 2.563 179.623 176.870 0.318 0.000 1.077 87 L CA 1.629 56.578 54.840 0.181 0.000 0.747 87 L CB -0.711 41.368 42.059 0.034 0.000 0.896 87 L HN 0.257 nan 8.230 nan 0.000 0.432 88 K N 0.163 120.677 120.400 0.191 0.000 2.009 88 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 88 K C 2.257 178.925 176.600 0.114 0.000 1.049 88 K CA 1.530 57.902 56.287 0.143 0.000 0.929 88 K CB -0.173 32.376 32.500 0.082 0.000 0.714 88 K HN 0.219 nan 8.250 nan 0.000 0.440 89 R N 0.538 121.105 120.500 0.111 0.000 2.193 89 R HA -0.131 4.209 4.340 -0.000 0.000 0.229 89 R C 1.007 177.392 176.300 0.142 0.000 1.110 89 R CA 1.220 57.379 56.100 0.098 0.000 0.988 89 R CB -0.132 30.219 30.300 0.086 0.000 0.871 89 R HN 0.198 nan 8.270 nan 0.000 0.458 90 D N -0.945 119.592 120.400 0.229 0.000 2.395 90 D HA -0.015 4.625 4.640 -0.000 0.000 0.226 90 D C -0.603 175.822 176.300 0.209 0.000 1.146 90 D CA -0.049 54.129 54.000 0.296 0.000 0.830 90 D CB -0.175 40.888 40.800 0.439 0.000 0.958 90 D HN 0.221 nan 8.370 nan 0.000 0.501 91 H N -2.231 116.839 119.070 0.001 0.000 2.931 91 H HA -0.162 4.394 4.556 -0.000 0.000 0.290 91 H C -1.144 173.970 175.328 -0.358 0.000 1.264 91 H CA 0.314 56.255 56.048 -0.178 0.000 1.140 91 H CB -1.436 28.179 29.762 -0.245 0.000 1.343 91 H HN 0.202 nan 8.280 nan 0.000 0.403 92 W N 0.665 122.026 121.300 0.102 0.000 2.627 92 W HA 0.470 5.130 4.660 -0.000 0.000 0.339 92 W C -0.015 176.545 176.519 0.068 0.000 1.058 92 W CA -0.762 56.637 57.345 0.090 0.000 1.223 92 W CB 0.996 30.503 29.460 0.079 0.000 1.389 92 W HN 0.190 nan 8.180 nan 0.000 0.541 93 Q N 1.697 121.698 119.800 0.335 0.000 2.257 93 Q HA 0.539 4.878 4.340 -0.000 0.000 0.255 93 Q C -1.197 175.046 176.000 0.406 0.000 0.920 93 Q CA -0.359 55.625 55.803 0.302 0.000 0.927 93 Q CB 1.407 30.316 28.738 0.285 0.000 1.229 93 Q HN 0.426 nan 8.270 nan 0.000 0.433 94 V N 3.906 123.972 119.914 0.253 0.000 2.495 94 V HA 0.418 4.538 4.120 -0.000 0.000 0.298 94 V C -0.513 175.521 176.094 -0.100 0.000 1.031 94 V CA -0.682 61.703 62.300 0.141 0.000 0.871 94 V CB 1.827 33.698 31.823 0.079 0.000 0.988 94 V HN 0.823 nan 8.190 nan 0.000 0.432 95 E N 3.425 123.437 120.200 -0.314 0.000 2.263 95 E HA 0.684 5.034 4.350 -0.000 0.000 0.264 95 E C -1.353 175.089 176.600 -0.264 0.000 0.923 95 E CA -0.832 55.289 56.400 -0.464 0.000 0.802 95 E CB 2.946 32.081 29.700 -0.942 0.000 1.228 95 E HN 0.519 nan 8.360 nan 0.000 0.417 96 I N 1.440 121.857 120.570 -0.255 0.000 2.433 96 I HA 0.470 4.640 4.170 -0.000 0.000 0.292 96 I C -0.699 175.207 176.117 -0.351 0.000 1.001 96 I CA -0.612 60.528 61.300 -0.266 0.000 1.119 96 I CB 1.896 39.736 38.000 -0.267 0.000 1.289 96 I HN 0.440 nan 8.210 nan 0.000 0.438 97 A N 4.746 127.383 122.820 -0.306 0.000 2.318 97 A HA 0.504 4.824 4.320 -0.000 0.000 0.317 97 A C 0.057 177.490 177.584 -0.252 0.000 1.159 97 A CA -0.531 51.348 52.037 -0.262 0.000 0.799 97 A CB 0.348 19.275 19.000 -0.122 0.000 1.194 97 A HN 0.815 nan 8.150 nan 0.000 0.479 98 H N 1.380 120.454 119.070 0.006 0.000 2.553 98 H HA 0.058 4.614 4.556 -0.000 0.000 0.265 98 H C -0.069 175.273 175.328 0.024 0.000 0.964 98 H CA 1.102 57.158 56.048 0.013 0.000 1.156 98 H CB 0.212 29.980 29.762 0.010 0.000 1.411 98 H HN 0.865 nan 8.280 nan 0.000 0.558 99 N N -2.012 116.755 118.700 0.112 0.000 2.732 99 N HA 0.242 4.982 4.740 -0.000 0.000 0.259 99 N C 1.168 176.728 175.510 0.083 0.000 1.402 99 N CA -0.289 52.821 53.050 0.101 0.000 0.829 99 N CB 0.543 39.101 38.487 0.118 0.000 1.495 99 N HN -0.152 nan 8.380 nan 0.000 0.511 100 G N -0.282 108.573 108.800 0.091 0.000 2.418 100 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 100 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 100 G C 0.823 175.783 174.900 0.100 0.000 1.158 100 G CA 0.521 45.670 45.100 0.082 0.000 0.771 100 G HN 0.499 nan 8.290 nan 0.000 0.545 101 F N 1.585 121.541 119.950 0.010 0.000 2.102 101 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 101 F C 2.431 178.235 175.800 0.006 0.000 1.105 101 F CA 1.799 59.804 58.000 0.009 0.000 1.239 101 F CB 0.024 39.030 39.000 0.010 0.000 0.991 101 F HN 0.056 nan 8.300 nan 0.000 0.474 102 D N 0.478 120.935 120.400 0.094 0.000 2.133 102 D HA -0.222 4.418 4.640 -0.000 0.000 0.195 102 D C 2.333 178.577 176.300 -0.094 0.000 0.997 102 D CA 1.546 55.538 54.000 -0.013 0.000 0.840 102 D CB -0.588 40.233 40.800 0.035 0.000 0.947 102 D HN 0.402 nan 8.370 nan 0.000 0.452 103 A N 0.812 123.595 122.820 -0.063 0.000 1.902 103 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 103 A C 2.406 179.937 177.584 -0.089 0.000 1.181 103 A CA 2.213 54.213 52.037 -0.062 0.000 0.623 103 A CB -1.090 17.891 19.000 -0.032 0.000 0.818 103 A HN 0.312 nan 8.150 nan 0.000 0.443 104 G N 0.111 108.829 108.800 -0.137 0.000 2.446 104 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.217 104 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.217 104 G C 1.392 176.157 174.900 -0.225 0.000 1.168 104 G CA 1.239 46.231 45.100 -0.179 0.000 0.771 104 G HN 0.366 nan 8.290 nan 0.000 0.551 105 I N 0.897 121.265 120.570 -0.337 0.000 2.163 105 I HA -0.054 4.116 4.170 -0.000 0.000 0.240 105 I C 2.514 178.560 176.117 -0.118 0.000 1.081 105 I CA 1.168 62.306 61.300 -0.270 0.000 1.353 105 I CB -1.063 36.742 38.000 -0.325 0.000 1.054 105 I HN 0.177 nan 8.210 nan 0.000 0.407 106 K N 0.236 120.583 120.400 -0.088 0.000 2.360 106 K HA -0.153 4.167 4.320 -0.000 0.000 0.201 106 K C 1.934 178.570 176.600 0.060 0.000 1.046 106 K CA 0.578 56.860 56.287 -0.008 0.000 0.945 106 K CB -0.130 32.345 32.500 -0.041 0.000 0.750 106 K HN 0.089 nan 8.250 nan 0.000 0.464 107 L N 0.665 121.893 121.223 0.009 0.000 2.056 107 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 107 L C 1.873 178.753 176.870 0.017 0.000 1.078 107 L CA 1.785 56.637 54.840 0.021 0.000 0.749 107 L CB -0.426 41.626 42.059 -0.013 0.000 0.901 107 L HN 0.002 nan 8.230 nan 0.000 0.433 108 S N -1.866 113.832 115.700 -0.004 0.000 2.377 108 S HA -0.117 4.352 4.470 -0.000 0.000 0.223 108 S C 1.831 176.446 174.600 0.023 0.000 1.030 108 S CA 1.440 59.639 58.200 -0.002 0.000 0.970 108 S CB -0.334 62.854 63.200 -0.020 0.000 0.830 108 S HN 0.468 nan 8.310 nan 0.000 0.473 109 T N 1.429 116.007 114.554 0.040 0.000 2.701 109 T HA 0.022 4.372 4.350 -0.000 0.000 0.263 109 T C 1.377 176.170 174.700 0.156 0.000 1.040 109 T CA 1.104 63.248 62.100 0.073 0.000 1.147 109 T CB -0.284 68.615 68.868 0.052 0.000 0.865 109 T HN 0.357 nan 8.240 nan 0.000 0.426 110 F N 1.341 121.279 119.950 -0.020 0.000 2.530 110 F HA 0.261 4.788 4.527 -0.000 0.000 0.292 110 F C 0.748 176.547 175.800 -0.000 0.000 1.109 110 F CA -0.085 57.910 58.000 -0.008 0.000 1.450 110 F CB -0.074 38.919 39.000 -0.012 0.000 1.114 110 F HN 0.148 nan 8.300 nan 0.000 0.560 111 E N 1.602 121.800 120.200 -0.002 0.000 2.246 111 E HA -0.197 4.153 4.350 -0.000 0.000 0.173 111 E C -2.313 174.170 176.600 -0.194 0.000 1.532 111 E CA -0.028 56.320 56.400 -0.087 0.000 0.672 111 E CB -1.532 28.119 29.700 -0.082 0.000 1.078 111 E HN 0.252 nan 8.360 nan 0.000 0.338 112 P HA 0.022 nan 4.420 nan 0.000 0.274 112 P C 0.477 177.744 177.300 -0.055 0.000 1.231 112 P CA 0.205 63.232 63.100 -0.122 0.000 0.790 112 P CB 1.225 32.969 31.700 0.074 0.000 0.951 113 A N 3.188 125.994 122.820 -0.023 0.000 1.968 113 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 113 A C 1.133 178.711 177.584 -0.010 0.000 1.169 113 A CA 1.188 53.235 52.037 0.016 0.000 0.638 113 A CB -0.579 18.484 19.000 0.104 0.000 0.812 113 A HN 0.567 nan 8.150 nan 0.000 0.446 114 I N -1.267 119.281 120.570 -0.038 0.000 2.647 114 I HA 0.405 4.575 4.170 -0.000 0.000 0.295 114 I C -0.548 175.532 176.117 -0.061 0.000 1.078 114 I CA -0.297 60.949 61.300 -0.090 0.000 1.048 114 I CB 2.237 40.105 38.000 -0.221 0.000 1.239 114 I HN 0.239 nan 8.210 nan 0.000 0.421 115 M N 5.527 125.093 119.600 -0.058 0.000 2.181 115 M HA 0.430 4.910 4.480 -0.000 0.000 0.323 115 M C -0.523 175.738 176.300 -0.065 0.000 1.004 115 M CA -0.403 54.873 55.300 -0.040 0.000 0.941 115 M CB 1.575 34.164 32.600 -0.019 0.000 1.579 115 M HN 0.724 nan 8.290 nan 0.000 0.427 116 T N 2.783 117.296 114.554 -0.069 0.000 2.856 116 T HA 0.574 4.924 4.350 -0.000 0.000 0.292 116 T C -0.858 173.818 174.700 -0.039 0.000 0.980 116 T CA -0.758 61.300 62.100 -0.072 0.000 1.091 116 T CB 1.252 70.066 68.868 -0.090 0.000 0.936 116 T HN 0.620 nan 8.240 nan 0.000 0.503 117 L N 2.846 124.051 121.223 -0.030 0.000 2.415 117 L HA 0.517 4.857 4.340 -0.000 0.000 0.268 117 L C -0.820 176.053 176.870 0.005 0.000 0.984 117 L CA -0.467 54.367 54.840 -0.009 0.000 0.853 117 L CB 1.548 43.601 42.059 -0.009 0.000 1.215 117 L HN 0.894 nan 8.230 nan 0.000 0.419 118 D N 3.241 123.653 120.400 0.020 0.000 2.351 118 D HA 0.215 4.855 4.640 -0.000 0.000 0.251 118 D C 0.798 177.117 176.300 0.032 0.000 1.137 118 D CA 0.063 54.085 54.000 0.037 0.000 0.879 118 D CB 0.963 41.794 40.800 0.052 0.000 1.181 118 D HN 0.652 nan 8.370 nan 0.000 0.448 119 L N 2.488 123.731 121.223 0.033 0.000 2.611 119 L HA 0.106 4.446 4.340 -0.000 0.000 0.229 119 L C 0.990 177.876 176.870 0.026 0.000 1.137 119 L CA 0.096 54.950 54.840 0.025 0.000 0.901 119 L CB 0.106 42.177 42.059 0.020 0.000 1.098 119 L HN 0.343 nan 8.230 nan 0.000 0.456 120 S N -0.254 115.466 115.700 0.033 0.000 2.568 120 S HA 0.315 4.785 4.470 -0.000 0.000 0.232 120 S C 0.622 175.239 174.600 0.028 0.000 0.975 120 S CA -0.261 57.956 58.200 0.029 0.000 0.949 120 S CB 0.070 63.290 63.200 0.033 0.000 0.829 120 S HN 0.226 nan 8.310 nan 0.000 0.479 121 M N 3.136 122.754 119.600 0.030 0.000 2.200 121 M HA 0.190 4.669 4.480 -0.000 0.000 0.355 121 M C -1.355 174.960 176.300 0.025 0.000 1.283 121 M CA -1.748 53.570 55.300 0.031 0.000 1.124 121 M CB 0.454 33.076 32.600 0.037 0.000 1.625 121 M HN -0.081 nan 8.290 nan 0.000 0.463 122 P HA -0.086 nan 4.420 nan 0.000 0.221 122 P C 0.338 177.649 177.300 0.018 0.000 1.150 122 P CA 1.343 64.454 63.100 0.017 0.000 0.800 122 P CB 0.214 31.922 31.700 0.013 0.000 0.787 123 K N -1.311 119.103 120.400 0.023 0.000 2.387 123 K HA 0.222 4.542 4.320 -0.000 0.000 0.203 123 K C -0.064 176.554 176.600 0.030 0.000 1.030 123 K CA -0.323 55.978 56.287 0.025 0.000 1.099 123 K CB 0.501 33.017 32.500 0.026 0.000 0.863 123 K HN 0.014 nan 8.250 nan 0.000 0.529 124 L N 1.253 122.494 121.223 0.030 0.000 2.381 124 L HA 0.370 4.710 4.340 -0.000 0.000 0.274 124 L C -1.634 175.251 176.870 0.024 0.000 0.988 124 L CA -0.579 54.279 54.840 0.031 0.000 0.824 124 L CB 1.661 43.742 42.059 0.037 0.000 1.263 124 L HN -0.115 nan 8.230 nan 0.000 0.410 125 D N 3.001 123.414 120.400 0.021 0.000 2.359 125 D HA 0.325 4.965 4.640 -0.000 0.000 0.230 125 D C 1.109 177.417 176.300 0.014 0.000 1.118 125 D CA 0.251 54.260 54.000 0.016 0.000 0.844 125 D CB 2.026 42.835 40.800 0.014 0.000 1.059 125 D HN 0.777 nan 8.370 nan 0.000 0.493 126 G N 3.406 112.213 108.800 0.012 0.000 2.475 126 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 126 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 126 G C 1.427 176.331 174.900 0.006 0.000 1.125 126 G CA 0.360 45.466 45.100 0.009 0.000 0.755 126 G HN 0.498 nan 8.290 nan 0.000 0.565 127 L N 0.966 122.193 121.223 0.005 0.000 2.083 127 L HA -0.024 4.316 4.340 -0.000 0.000 0.209 127 L C 2.309 179.183 176.870 0.006 0.000 1.083 127 L CA 1.545 56.388 54.840 0.003 0.000 0.752 127 L CB -0.481 41.579 42.059 0.002 0.000 0.899 127 L HN 0.101 nan 8.230 nan 0.000 0.433 128 D N -1.143 119.262 120.400 0.009 0.000 2.144 128 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 128 D C 2.406 178.712 176.300 0.011 0.000 0.984 128 D CA 1.025 55.032 54.000 0.012 0.000 0.834 128 D CB -0.157 40.653 40.800 0.017 0.000 0.955 128 D HN 0.122 nan 8.370 nan 0.000 0.465 129 V N 1.023 120.943 119.914 0.010 0.000 2.295 129 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 129 V C 2.437 178.532 176.094 0.002 0.000 1.049 129 V CA 1.219 63.522 62.300 0.006 0.000 1.024 129 V CB -0.334 31.492 31.823 0.004 0.000 0.648 129 V HN 0.187 nan 8.190 nan 0.000 0.447 130 I N -0.618 119.954 120.570 0.002 0.000 2.286 130 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 130 I C 2.686 178.804 176.117 0.001 0.000 1.104 130 I CA 1.415 62.715 61.300 0.001 0.000 1.397 130 I CB -0.464 37.536 38.000 0.001 0.000 1.072 130 I HN 0.145 nan 8.210 nan 0.000 0.417 131 R N 0.370 120.872 120.500 0.003 0.000 2.120 131 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 131 R C 2.508 178.810 176.300 0.004 0.000 1.123 131 R CA 1.477 57.579 56.100 0.004 0.000 0.975 131 R CB -0.277 30.026 30.300 0.005 0.000 0.866 131 R HN 0.252 nan 8.270 nan 0.000 0.446 132 S N 0.849 116.553 115.700 0.005 0.000 2.368 132 S HA -0.019 4.451 4.470 -0.000 0.000 0.224 132 S C 1.877 176.478 174.600 0.002 0.000 1.029 132 S CA 0.836 59.040 58.200 0.006 0.000 0.988 132 S CB -0.066 63.139 63.200 0.008 0.000 0.838 132 S HN 0.215 nan 8.310 nan 0.000 0.462 133 L N 0.785 122.008 121.223 -0.000 0.000 2.083 133 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 133 L C 2.701 179.570 176.870 -0.001 0.000 1.083 133 L CA 1.279 56.117 54.840 -0.002 0.000 0.752 133 L CB -0.423 41.633 42.059 -0.004 0.000 0.899 133 L HN 0.254 nan 8.230 nan 0.000 0.433 134 R N -0.045 120.455 120.500 0.000 0.000 2.062 134 R HA -0.180 4.160 4.340 -0.000 0.000 0.231 134 R C 2.380 178.681 176.300 0.002 0.000 1.136 134 R CA 1.321 57.422 56.100 0.001 0.000 0.948 134 R CB -0.045 30.255 30.300 0.001 0.000 0.845 134 R HN 0.144 nan 8.270 nan 0.000 0.430 135 Q N 0.315 120.116 119.800 0.003 0.000 2.170 135 Q HA -0.035 4.305 4.340 -0.000 0.000 0.203 135 Q C 1.173 177.175 176.000 0.004 0.000 0.976 135 Q CA 1.471 57.277 55.803 0.004 0.000 0.858 135 Q CB 0.057 28.799 28.738 0.006 0.000 0.907 135 Q HN 0.358 nan 8.270 nan 0.000 0.433 136 N N 0.272 118.974 118.700 0.003 0.000 2.398 136 N HA 0.005 4.745 4.740 -0.000 0.000 0.188 136 N C -0.650 174.860 175.510 0.001 0.000 1.122 136 N CA 0.193 53.245 53.050 0.003 0.000 0.866 136 N CB 0.380 38.869 38.487 0.002 0.000 0.970 136 N HN 0.192 nan 8.380 nan 0.000 0.462 137 K N 0.308 120.708 120.400 0.000 0.000 3.148 137 K HA -0.129 4.191 4.320 -0.000 0.000 0.267 137 K C -0.589 176.010 176.600 -0.002 0.000 0.996 137 K CA 0.138 56.425 56.287 -0.000 0.000 0.737 137 K CB -1.920 30.580 32.500 0.000 0.000 1.308 137 K HN -0.028 nan 8.250 nan 0.000 0.470 138 V N 0.845 120.757 119.914 -0.003 0.000 2.585 138 V HA 0.200 4.320 4.120 -0.000 0.000 0.296 138 V C 1.161 177.252 176.094 -0.005 0.000 1.035 138 V CA 0.303 62.600 62.300 -0.005 0.000 1.084 138 V CB 1.164 32.983 31.823 -0.007 0.000 0.953 138 V HN 0.467 nan 8.190 nan 0.000 0.483 139 A N 3.735 126.552 122.820 -0.005 0.000 2.302 139 A HA 0.517 4.837 4.320 -0.000 0.000 0.285 139 A C 0.742 178.322 177.584 -0.007 0.000 1.105 139 A CA -0.363 51.671 52.037 -0.006 0.000 0.816 139 A CB -0.415 18.582 19.000 -0.005 0.000 1.067 139 A HN 1.104 nan 8.150 nan 0.000 0.489 140 N N 0.042 118.738 118.700 -0.007 0.000 2.714 140 N HA -0.169 4.571 4.740 -0.000 0.000 0.252 140 N C -0.484 175.020 175.510 -0.010 0.000 1.014 140 N CA 1.092 54.137 53.050 -0.009 0.000 0.735 140 N CB -1.116 37.364 38.487 -0.011 0.000 0.924 140 N HN 0.805 nan 8.380 nan 0.000 0.540 141 Q N 0.362 120.157 119.800 -0.008 0.000 2.395 141 Q HA 0.184 4.524 4.340 -0.000 0.000 0.271 141 Q C -1.735 174.259 176.000 -0.010 0.000 1.026 141 Q CA -0.965 54.833 55.803 -0.009 0.000 0.900 141 Q CB 0.323 29.056 28.738 -0.008 0.000 1.266 141 Q HN 0.283 nan 8.270 nan 0.000 0.430 142 P HA 0.089 nan 4.420 nan 0.000 0.274 142 P C -1.015 176.273 177.300 -0.019 0.000 1.246 142 P CA -0.242 62.849 63.100 -0.015 0.000 0.795 142 P CB 0.795 32.486 31.700 -0.014 0.000 1.006 143 K N 0.838 121.222 120.400 -0.026 0.000 2.270 143 K HA 0.390 4.710 4.320 -0.000 0.000 0.276 143 K C -0.002 176.570 176.600 -0.046 0.000 1.023 143 K CA -0.276 55.991 56.287 -0.033 0.000 0.955 143 K CB 0.266 32.744 32.500 -0.037 0.000 0.975 143 K HN 0.394 nan 8.250 nan 0.000 0.471 144 I N 4.146 124.692 120.570 -0.039 0.000 2.339 144 I HA 0.169 4.339 4.170 -0.000 0.000 0.290 144 I C -0.914 175.174 176.117 -0.049 0.000 0.994 144 I CA -0.977 60.299 61.300 -0.040 0.000 1.191 144 I CB 1.169 39.156 38.000 -0.022 0.000 1.343 144 I HN 0.309 nan 8.210 nan 0.000 0.458 145 L N 8.544 129.723 121.223 -0.073 0.000 2.276 145 L HA 0.469 4.808 4.340 -0.000 0.000 0.286 145 L C -0.649 176.181 176.870 -0.066 0.000 1.024 145 L CA -0.268 54.518 54.840 -0.090 0.000 0.826 145 L CB 1.385 43.352 42.059 -0.153 0.000 1.211 145 L HN 0.323 nan 8.230 nan 0.000 0.422 146 V N 6.278 126.177 119.914 -0.026 0.000 2.465 146 V HA 0.385 4.505 4.120 -0.000 0.000 0.279 146 V C -0.310 175.784 176.094 -0.001 0.000 1.045 146 V CA -0.410 61.890 62.300 -0.001 0.000 0.938 146 V CB 1.889 33.726 31.823 0.023 0.000 0.986 146 V HN 0.519 nan 8.190 nan 0.000 0.467 147 V N 5.579 125.492 119.914 -0.001 0.000 2.350 147 V HA 0.337 4.457 4.120 -0.000 0.000 0.276 147 V C 0.420 176.548 176.094 0.057 0.000 1.028 147 V CA -0.229 62.080 62.300 0.015 0.000 0.860 147 V CB 1.584 33.432 31.823 0.043 0.000 0.990 147 V HN 0.874 nan 8.190 nan 0.000 0.453 148 S N 3.916 119.661 115.700 0.075 0.000 2.565 148 S HA 0.620 5.090 4.470 -0.000 0.000 0.276 148 S C 0.642 175.285 174.600 0.071 0.000 1.326 148 S CA 0.211 58.449 58.200 0.063 0.000 1.045 148 S CB 1.027 64.264 63.200 0.062 0.000 0.918 148 S HN 0.971 nan 8.310 nan 0.000 0.505 149 G N 2.749 111.577 108.800 0.046 0.000 2.695 149 G HA2 0.383 4.343 3.960 -0.000 0.000 0.213 149 G HA3 0.383 4.343 3.960 -0.000 0.000 0.213 149 G C 0.786 175.705 174.900 0.031 0.000 1.406 149 G CA -0.604 44.520 45.100 0.041 0.000 1.049 149 G HN 0.698 nan 8.290 nan 0.000 0.573 150 L N -0.525 120.711 121.223 0.022 0.000 2.093 150 L HA 0.048 4.388 4.340 -0.000 0.000 0.208 150 L C 0.993 177.867 176.870 0.007 0.000 1.085 150 L CA 0.531 55.379 54.840 0.015 0.000 0.755 150 L CB -0.143 41.923 42.059 0.011 0.000 0.904 150 L HN 0.280 nan 8.230 nan 0.000 0.435 151 D N 0.820 121.222 120.400 0.005 0.000 2.367 151 D HA -0.007 4.633 4.640 -0.000 0.000 0.255 151 D C 0.906 177.199 176.300 -0.011 0.000 1.300 151 D CA 0.342 54.340 54.000 -0.003 0.000 0.959 151 D CB 0.652 41.451 40.800 -0.001 0.000 1.064 151 D HN 0.069 nan 8.370 nan 0.000 0.509 152 K N 2.246 122.636 120.400 -0.017 0.000 2.366 152 K HA 0.008 4.327 4.320 -0.000 0.000 0.198 152 K C 1.673 178.246 176.600 -0.045 0.000 1.044 152 K CA 0.510 56.777 56.287 -0.034 0.000 0.973 152 K CB 0.298 32.778 32.500 -0.033 0.000 0.767 152 K HN 0.376 nan 8.250 nan 0.000 0.475 153 A N 1.840 124.641 122.820 -0.032 0.000 1.930 153 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 153 A C 2.067 179.632 177.584 -0.032 0.000 1.175 153 A CA 1.473 53.491 52.037 -0.032 0.000 0.627 153 A CB -0.207 18.780 19.000 -0.021 0.000 0.815 153 A HN 0.045 nan 8.150 nan 0.000 0.443 154 K N 0.239 120.624 120.400 -0.025 0.000 2.057 154 K HA -0.033 4.287 4.320 -0.000 0.000 0.207 154 K C 1.781 178.363 176.600 -0.030 0.000 1.049 154 K CA 1.353 57.628 56.287 -0.020 0.000 0.931 154 K CB -0.665 31.829 32.500 -0.010 0.000 0.714 154 K HN 0.443 nan 8.250 nan 0.000 0.440 155 L N 0.316 121.513 121.223 -0.043 0.000 2.017 155 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 155 L C 2.403 179.214 176.870 -0.098 0.000 1.073 155 L CA 1.982 56.781 54.840 -0.068 0.000 0.745 155 L CB -0.437 41.564 42.059 -0.096 0.000 0.894 155 L HN 0.357 nan 8.230 nan 0.000 0.432 156 Q N -0.143 119.596 119.800 -0.103 0.000 2.084 156 Q HA -0.302 4.038 4.340 -0.000 0.000 0.202 156 Q C 2.067 178.026 176.000 -0.067 0.000 0.978 156 Q CA 2.107 57.846 55.803 -0.106 0.000 0.844 156 Q CB -0.228 28.457 28.738 -0.088 0.000 0.898 156 Q HN 0.405 nan 8.270 nan 0.000 0.426 157 Q N -0.488 119.284 119.800 -0.046 0.000 2.050 157 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 157 Q C 1.872 177.858 176.000 -0.023 0.000 0.980 157 Q CA 2.097 57.882 55.803 -0.029 0.000 0.840 157 Q CB -0.712 28.013 28.738 -0.021 0.000 0.898 157 Q HN 0.463 nan 8.270 nan 0.000 0.424 158 A N -0.807 121.999 122.820 -0.023 0.000 1.902 158 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 158 A C 2.276 179.855 177.584 -0.009 0.000 1.181 158 A CA 1.625 53.654 52.037 -0.013 0.000 0.623 158 A CB -0.819 18.176 19.000 -0.008 0.000 0.818 158 A HN 0.269 nan 8.150 nan 0.000 0.443 159 V N -0.224 119.677 119.914 -0.022 0.000 2.270 159 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 159 V C 2.774 178.867 176.094 -0.003 0.000 1.043 159 V CA 2.512 64.807 62.300 -0.007 0.000 1.014 159 V CB -1.244 30.544 31.823 -0.058 0.000 0.645 159 V HN 0.621 nan 8.190 nan 0.000 0.447 160 T N -0.470 114.073 114.554 -0.018 0.000 2.788 160 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 160 T C 1.543 176.240 174.700 -0.005 0.000 1.044 160 T CA 1.311 63.404 62.100 -0.011 0.000 1.139 160 T CB -0.285 68.572 68.868 -0.018 0.000 0.867 160 T HN 0.556 nan 8.240 nan 0.000 0.454 161 E N 0.373 120.569 120.200 -0.006 0.000 2.512 161 E HA 0.224 4.574 4.350 -0.000 0.000 0.195 161 E C 1.237 177.838 176.600 0.001 0.000 1.083 161 E CA 0.100 56.499 56.400 -0.002 0.000 0.873 161 E CB -0.055 29.643 29.700 -0.004 0.000 0.897 161 E HN 0.586 nan 8.360 nan 0.000 0.514 162 G N 0.693 109.495 108.800 0.004 0.000 2.143 162 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.175 162 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.175 162 G C 0.269 175.174 174.900 0.008 0.000 1.004 162 G CA -0.235 44.869 45.100 0.007 0.000 0.671 162 G HN 0.398 nan 8.290 nan 0.000 0.512 163 A N 0.203 123.031 122.820 0.012 0.000 2.511 163 A HA 0.506 4.826 4.320 -0.000 0.000 0.242 163 A C 1.191 178.789 177.584 0.023 0.000 1.069 163 A CA 0.846 52.892 52.037 0.016 0.000 0.763 163 A CB 0.286 19.300 19.000 0.024 0.000 1.001 163 A HN 0.257 nan 8.150 nan 0.000 0.498 164 D N -0.012 120.391 120.400 0.006 0.000 2.277 164 D HA 0.011 4.651 4.640 -0.000 0.000 0.208 164 D C -0.074 176.222 176.300 -0.007 0.000 0.962 164 D CA 1.205 55.204 54.000 -0.002 0.000 0.865 164 D CB 0.396 41.184 40.800 -0.020 0.000 0.939 164 D HN 0.657 nan 8.370 nan 0.000 0.510 165 D N -1.570 118.827 120.400 -0.006 0.000 2.725 165 D HA 0.114 4.754 4.640 -0.000 0.000 0.292 165 D C -1.567 174.741 176.300 0.014 0.000 1.288 165 D CA -0.613 53.361 54.000 -0.042 0.000 0.784 165 D CB 1.126 41.835 40.800 -0.151 0.000 1.308 165 D HN -0.074 nan 8.370 nan 0.000 0.429 166 Y N -0.692 119.561 120.300 -0.079 0.000 2.576 166 Y HA 0.814 5.364 4.550 -0.000 0.000 0.346 166 Y C -1.501 174.324 175.900 -0.124 0.000 1.018 166 Y CA -1.104 56.943 58.100 -0.088 0.000 1.050 166 Y CB 1.510 39.936 38.460 -0.057 0.000 1.280 166 Y HN 0.294 nan 8.280 nan 0.000 0.474 167 L N 2.309 123.527 121.223 -0.009 0.000 2.408 167 L HA 0.487 4.827 4.340 -0.000 0.000 0.268 167 L C -1.063 175.830 176.870 0.037 0.000 0.986 167 L CA -0.758 53.998 54.840 -0.140 0.000 0.820 167 L CB 2.583 44.354 42.059 -0.480 0.000 1.303 167 L HN 0.810 nan 8.230 nan 0.000 0.411 168 E N 2.994 123.260 120.200 0.111 0.000 2.204 168 E HA 0.327 4.677 4.350 -0.000 0.000 0.276 168 E C -1.067 175.709 176.600 0.293 0.000 0.974 168 E CA -0.733 55.773 56.400 0.176 0.000 0.815 168 E CB 2.453 32.249 29.700 0.160 0.000 1.119 168 E HN 0.242 nan 8.360 nan 0.000 0.393 169 K N 3.585 124.145 120.400 0.266 0.000 2.182 169 K HA 0.359 4.679 4.320 -0.000 0.000 0.262 169 K C -2.227 174.441 176.600 0.113 0.000 0.957 169 K CA -1.821 54.628 56.287 0.270 0.000 0.842 169 K CB 0.838 33.467 32.500 0.215 0.000 1.099 169 K HN 0.327 nan 8.250 nan 0.000 0.438 170 P HA 0.232 nan 4.420 nan 0.000 0.278 170 P C -1.123 176.201 177.300 0.041 0.000 1.238 170 P CA -0.258 62.804 63.100 -0.063 0.000 0.794 170 P CB 0.300 31.943 31.700 -0.095 0.000 0.955 171 F N -0.590 119.363 119.950 0.005 0.000 2.620 171 F HA 0.626 5.153 4.527 -0.000 0.000 0.320 171 F C -0.402 175.397 175.800 -0.001 0.000 1.069 171 F CA -1.269 56.732 58.000 0.002 0.000 0.953 171 F CB 1.061 40.059 39.000 -0.004 0.000 1.322 171 F HN 0.230 nan 8.300 nan 0.000 0.479 172 D N -0.560 119.971 120.400 0.219 0.000 2.384 172 D HA 0.262 4.902 4.640 -0.000 0.000 0.250 172 D C -0.140 176.281 176.300 0.202 0.000 1.029 172 D CA -0.681 53.392 54.000 0.122 0.000 0.990 172 D CB 0.977 41.818 40.800 0.068 0.000 1.175 172 D HN 0.779 nan 8.370 nan 0.000 0.532 173 N N -0.372 118.401 118.700 0.121 0.000 2.094 173 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 173 N C 0.772 176.339 175.510 0.095 0.000 1.023 173 N CA 1.139 54.259 53.050 0.116 0.000 0.857 173 N CB -0.021 38.512 38.487 0.077 0.000 1.013 173 N HN 0.439 nan 8.380 nan 0.000 0.426 174 D N 0.650 121.099 120.400 0.081 0.000 2.117 174 D HA -0.029 4.611 4.640 -0.000 0.000 0.198 174 D C 1.936 178.260 176.300 0.041 0.000 0.982 174 D CA 0.839 54.877 54.000 0.063 0.000 0.828 174 D CB -0.223 40.611 40.800 0.058 0.000 0.967 174 D HN 0.248 nan 8.370 nan 0.000 0.464 175 A N 0.374 123.224 122.820 0.051 0.000 1.933 175 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 175 A C 2.135 179.669 177.584 -0.084 0.000 1.175 175 A CA 1.157 53.196 52.037 0.002 0.000 0.628 175 A CB -0.705 18.322 19.000 0.046 0.000 0.814 175 A HN 0.316 nan 8.150 nan 0.000 0.444 176 L N -0.064 121.121 121.223 -0.063 0.000 1.994 176 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 176 L C 2.239 178.992 176.870 -0.194 0.000 1.071 176 L CA 1.861 56.592 54.840 -0.181 0.000 0.745 176 L CB -0.633 41.395 42.059 -0.052 0.000 0.892 176 L HN 0.388 nan 8.230 nan 0.000 0.431 177 L N -0.526 120.617 121.223 -0.133 0.000 2.131 177 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 177 L C 2.254 178.964 176.870 -0.267 0.000 1.092 177 L CA 1.191 55.886 54.840 -0.242 0.000 0.759 177 L CB -0.883 41.136 42.059 -0.067 0.000 0.903 177 L HN 0.322 nan 8.230 nan 0.000 0.435 178 D N -0.225 120.124 120.400 -0.086 0.000 2.117 178 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 178 D C 2.378 178.627 176.300 -0.086 0.000 0.987 178 D CA 0.897 54.883 54.000 -0.022 0.000 0.829 178 D CB -0.086 40.706 40.800 -0.014 0.000 0.961 178 D HN 0.112 nan 8.370 nan 0.000 0.460 179 R N 0.425 120.826 120.500 -0.165 0.000 2.075 179 R HA -0.028 4.312 4.340 -0.000 0.000 0.232 179 R C 2.294 178.475 176.300 -0.199 0.000 1.126 179 R CA 0.331 56.312 56.100 -0.198 0.000 0.963 179 R CB -0.769 29.373 30.300 -0.262 0.000 0.858 179 R HN 0.282 nan 8.270 nan 0.000 0.435 180 I N 0.413 120.817 120.570 -0.277 0.000 2.142 180 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 180 I C 2.088 178.110 176.117 -0.159 0.000 1.078 180 I CA 1.610 62.706 61.300 -0.340 0.000 1.343 180 I CB -1.260 36.411 38.000 -0.548 0.000 1.046 180 I HN 0.278 nan 8.210 nan 0.000 0.405 181 H N 0.172 119.248 119.070 0.010 0.000 2.423 181 H HA -0.130 4.426 4.556 -0.000 0.000 0.297 181 H C 1.752 177.096 175.328 0.027 0.000 1.075 181 H CA 1.023 57.114 56.048 0.072 0.000 1.342 181 H CB 0.089 29.900 29.762 0.081 0.000 1.395 181 H HN 0.285 nan 8.280 nan 0.000 0.530 182 D N 0.338 120.789 120.400 0.084 0.000 2.219 182 D HA -0.103 4.537 4.640 -0.000 0.000 0.205 182 D C 1.947 178.252 176.300 0.008 0.000 0.970 182 D CA 0.460 54.476 54.000 0.027 0.000 0.851 182 D CB -0.015 40.770 40.800 -0.025 0.000 0.943 182 D HN 0.191 nan 8.370 nan 0.000 0.488 183 L N 0.476 121.691 121.223 -0.013 0.000 2.109 183 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 183 L C 2.420 179.302 176.870 0.020 0.000 1.086 183 L CA 1.093 55.917 54.840 -0.025 0.000 0.760 183 L CB -0.552 41.459 42.059 -0.080 0.000 0.910 183 L HN 0.009 nan 8.230 nan 0.000 0.437 184 V N -3.597 116.362 119.914 0.074 0.000 2.878 184 V HA 0.120 4.240 4.120 -0.000 0.000 0.250 184 V C 1.077 177.222 176.094 0.086 0.000 1.075 184 V CA 0.181 62.551 62.300 0.115 0.000 1.096 184 V CB -0.685 31.280 31.823 0.236 0.000 0.724 184 V HN 0.305 nan 8.190 nan 0.000 0.467 185 N N 0.000 118.747 118.700 0.078 0.000 1.763 185 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 185 N CA 0.000 53.079 53.050 0.048 0.000 0.885 185 N CB 0.000 38.516 38.487 0.047 0.000 1.341 185 N HN 0.000 nan 8.380 nan 0.000 0.667