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 2ode_1_B DATA FIRST_RESID 46 DATA SEQUENCE STEEATRWAD SFDVLLSHKY GVAAFRAFLK TEFSEENLEF WLACEEFKKT DATA SEQUENCE RSTAKLVSKA HRIFEEFVDV QAPREVNIDF QTREATRKNL QEPSLTCFDQ DATA SEQUENCE AQGKVHSLME KDSYPRFLRS KMYLDLLSQS Q 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 46 S HA 0.000 nan 4.470 nan 0.000 0.327 46 S C 0.000 174.501 174.600 -0.165 0.000 1.055 46 S CA 0.000 58.148 58.200 -0.086 0.000 1.107 46 S CB 0.000 63.152 63.200 -0.081 0.000 0.593 47 T N 0.387 114.853 114.554 -0.147 0.000 2.904 47 T HA 0.012 4.361 4.350 -0.001 0.000 0.267 47 T C 1.468 176.054 174.700 -0.189 0.000 1.059 47 T CA 1.992 63.982 62.100 -0.184 0.000 1.137 47 T CB -0.311 68.472 68.868 -0.142 0.000 0.879 47 T HN 0.323 nan 8.240 nan 0.000 0.467 48 E N 1.294 121.412 120.200 -0.137 0.000 2.106 48 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 48 E C 2.244 178.739 176.600 -0.175 0.000 0.984 48 E CA 1.265 57.595 56.400 -0.117 0.000 0.806 48 E CB -0.294 29.369 29.700 -0.061 0.000 0.750 48 E HN 0.709 nan 8.360 nan 0.000 0.458 49 E N -0.599 119.469 120.200 -0.220 0.000 2.046 49 E HA -0.153 4.196 4.350 -0.001 0.000 0.190 49 E C 1.951 178.083 176.600 -0.779 0.000 0.982 49 E CA 0.869 57.059 56.400 -0.350 0.000 0.800 49 E CB -0.160 29.436 29.700 -0.173 0.000 0.756 49 E HN 0.345 nan 8.360 nan 0.000 0.449 50 A N 0.716 123.028 122.820 -0.846 0.000 1.933 50 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 50 A C 2.384 179.611 177.584 -0.596 0.000 1.175 50 A CA 2.332 53.618 52.037 -1.252 0.000 0.628 50 A CB -1.053 17.454 19.000 -0.822 0.000 0.814 50 A HN 0.489 nan 8.150 nan 0.000 0.444 51 T N -2.723 111.635 114.554 -0.326 0.000 2.951 51 T HA -0.105 4.245 4.350 -0.001 0.000 0.268 51 T C 1.888 176.574 174.700 -0.023 0.000 1.073 51 T CA 1.349 63.395 62.100 -0.091 0.000 1.134 51 T CB -0.245 68.571 68.868 -0.087 0.000 0.884 51 T HN 0.362 nan 8.240 nan 0.000 0.479 52 R N -0.215 120.215 120.500 -0.117 0.000 2.148 52 R HA 0.021 4.360 4.340 -0.001 0.000 0.227 52 R C 1.857 178.271 176.300 0.190 0.000 1.103 52 R CA 1.141 57.244 56.100 0.005 0.000 0.983 52 R CB -0.707 29.559 30.300 -0.057 0.000 0.874 52 R HN 0.504 nan 8.270 nan 0.000 0.451 53 W N -0.202 121.141 121.300 0.072 0.000 2.392 53 W HA 0.060 4.719 4.660 -0.001 0.000 0.279 53 W C 1.818 178.439 176.519 0.170 0.000 1.225 53 W CA 0.707 58.122 57.345 0.117 0.000 1.233 53 W CB -0.918 28.654 29.460 0.188 0.000 1.122 53 W HN 0.243 nan 8.180 nan 0.000 0.561 54 A N -0.271 122.753 122.820 0.340 0.000 2.238 54 A HA -0.048 4.271 4.320 -0.001 0.000 0.208 54 A C 1.629 179.343 177.584 0.217 0.000 1.177 54 A CA 1.077 53.244 52.037 0.218 0.000 0.804 54 A CB -0.406 18.680 19.000 0.142 0.000 0.823 54 A HN -0.007 nan 8.150 nan 0.000 0.482 55 D N 0.363 120.889 120.400 0.209 0.000 2.123 55 D HA 0.004 4.643 4.640 -0.001 0.000 0.200 55 D C 0.954 177.352 176.300 0.163 0.000 0.976 55 D CA 1.710 55.802 54.000 0.153 0.000 0.831 55 D CB 0.100 40.975 40.800 0.125 0.000 0.974 55 D HN 0.549 nan 8.370 nan 0.000 0.469 56 S N -2.001 113.808 115.700 0.183 0.000 2.595 56 S HA 0.161 4.630 4.470 -0.001 0.000 0.270 56 S C 0.250 174.800 174.600 -0.084 0.000 1.145 56 S CA -0.821 57.455 58.200 0.126 0.000 0.825 56 S CB 0.318 63.553 63.200 0.059 0.000 1.107 56 S HN -0.096 nan 8.310 nan 0.000 0.461 57 F N 1.841 121.383 119.950 -0.680 0.000 2.126 57 F HA -0.021 4.506 4.527 -0.001 0.000 0.299 57 F C 1.657 177.082 175.800 -0.624 0.000 1.096 57 F CA 2.095 59.361 58.000 -1.224 0.000 1.255 57 F CB -0.580 37.654 39.000 -1.276 0.000 0.997 57 F HN 0.714 nan 8.300 nan 0.000 0.479 58 D N -0.373 119.783 120.400 -0.407 0.000 2.178 58 D HA -0.110 4.530 4.640 -0.001 0.000 0.202 58 D C 2.533 178.683 176.300 -0.249 0.000 0.974 58 D CA 1.134 54.929 54.000 -0.343 0.000 0.841 58 D CB -0.308 40.428 40.800 -0.107 0.000 0.953 58 D HN 0.232 nan 8.370 nan 0.000 0.478 59 V N 1.286 121.124 119.914 -0.126 0.000 2.358 59 V HA -0.168 3.951 4.120 -0.001 0.000 0.246 59 V C 2.549 178.695 176.094 0.085 0.000 1.047 59 V CA 0.892 63.213 62.300 0.035 0.000 1.035 59 V CB -0.413 31.494 31.823 0.140 0.000 0.658 59 V HN 0.191 nan 8.190 nan 0.000 0.452 60 L N -0.338 120.833 121.223 -0.086 0.000 1.989 60 L HA -0.213 4.126 4.340 -0.001 0.000 0.211 60 L C 2.315 178.952 176.870 -0.387 0.000 1.071 60 L CA 1.900 56.600 54.840 -0.232 0.000 0.749 60 L CB -0.237 41.591 42.059 -0.384 0.000 0.890 60 L HN 0.242 nan 8.230 nan 0.000 0.431 61 L N -0.108 120.753 121.223 -0.603 0.000 2.265 61 L HA -0.167 4.173 4.340 -0.001 0.000 0.215 61 L C 2.580 179.299 176.870 -0.252 0.000 1.117 61 L CA 1.241 55.744 54.840 -0.562 0.000 0.782 61 L CB -0.557 40.962 42.059 -0.900 0.000 0.914 61 L HN 0.503 nan 8.230 nan 0.000 0.441 62 S N -2.681 112.903 115.700 -0.193 0.000 2.558 62 S HA -0.027 4.442 4.470 -0.001 0.000 0.217 62 S C 0.428 174.851 174.600 -0.295 0.000 0.975 62 S CA -0.234 57.849 58.200 -0.194 0.000 0.912 62 S CB -0.323 62.757 63.200 -0.200 0.000 0.776 62 S HN 0.409 nan 8.310 nan 0.000 0.526 63 H N 0.777 119.797 119.070 -0.083 0.000 2.551 63 H HA 0.407 4.963 4.556 -0.001 0.000 0.321 63 H C 1.024 176.282 175.328 -0.116 0.000 1.028 63 H CA -0.253 55.775 56.048 -0.034 0.000 1.215 63 H CB 1.857 31.713 29.762 0.157 0.000 1.414 63 H HN 0.073 nan 8.280 nan 0.000 0.480 64 K N 2.718 123.078 120.400 -0.066 0.000 2.059 64 K HA -0.239 4.081 4.320 -0.001 0.000 0.212 64 K C 1.100 177.681 176.600 -0.031 0.000 1.050 64 K CA 1.863 58.076 56.287 -0.123 0.000 0.927 64 K CB -0.610 31.735 32.500 -0.258 0.000 0.714 64 K HN 0.661 nan 8.250 nan 0.000 0.447 65 Y N 0.260 120.641 120.300 0.135 0.000 2.373 65 Y HA 0.213 4.762 4.550 -0.001 0.000 0.293 65 Y C 2.797 178.605 175.900 -0.153 0.000 1.129 65 Y CA 0.593 58.788 58.100 0.157 0.000 1.226 65 Y CB -1.234 37.456 38.460 0.382 0.000 1.000 65 Y HN 0.385 nan 8.280 nan 0.000 0.549 66 G N -0.319 108.255 108.800 -0.376 0.000 2.404 66 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.215 66 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.215 66 G C 1.839 176.317 174.900 -0.704 0.000 1.174 66 G CA 1.222 45.455 45.100 -1.445 0.000 0.780 66 G HN 0.260 nan 8.290 nan 0.000 0.537 67 V N 1.729 121.433 119.914 -0.350 0.000 2.287 67 V HA -0.196 3.923 4.120 -0.001 0.000 0.248 67 V C 3.338 179.387 176.094 -0.075 0.000 1.053 67 V CA 2.163 64.360 62.300 -0.172 0.000 1.027 67 V CB -0.961 30.809 31.823 -0.088 0.000 0.646 67 V HN 0.477 nan 8.190 nan 0.000 0.447 68 A N -0.135 122.666 122.820 -0.031 0.000 1.902 68 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 68 A C 2.431 180.045 177.584 0.049 0.000 1.181 68 A CA 2.098 54.162 52.037 0.045 0.000 0.623 68 A CB -0.799 18.282 19.000 0.135 0.000 0.818 68 A HN 0.578 nan 8.150 nan 0.000 0.443 69 A N -1.247 121.583 122.820 0.017 0.000 1.877 69 A HA -0.053 4.267 4.320 -0.001 0.000 0.216 69 A C 2.039 179.698 177.584 0.125 0.000 1.186 69 A CA 1.660 53.788 52.037 0.152 0.000 0.620 69 A CB -0.739 18.415 19.000 0.257 0.000 0.822 69 A HN 0.619 nan 8.150 nan 0.000 0.443 70 F N 0.657 120.379 119.950 -0.380 0.000 2.171 70 F HA -0.116 4.410 4.527 -0.001 0.000 0.300 70 F C 2.312 178.052 175.800 -0.100 0.000 1.090 70 F CA 1.643 59.346 58.000 -0.494 0.000 1.293 70 F CB -0.320 38.310 39.000 -0.616 0.000 1.013 70 F HN 0.240 nan 8.300 nan 0.000 0.486 71 R N 0.282 120.721 120.500 -0.101 0.000 2.073 71 R HA -0.161 4.178 4.340 -0.001 0.000 0.234 71 R C 2.372 178.617 176.300 -0.091 0.000 1.134 71 R CA 1.472 57.501 56.100 -0.118 0.000 0.952 71 R CB -0.700 29.582 30.300 -0.029 0.000 0.850 71 R HN 0.309 nan 8.270 nan 0.000 0.433 72 A N 0.544 123.369 122.820 0.007 0.000 1.908 72 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 72 A C 1.996 179.604 177.584 0.040 0.000 1.181 72 A CA 1.426 53.484 52.037 0.036 0.000 0.627 72 A CB -0.827 18.239 19.000 0.110 0.000 0.818 72 A HN 0.549 nan 8.150 nan 0.000 0.445 73 F N 0.739 120.679 119.950 -0.017 0.000 2.075 73 F HA -0.132 4.395 4.527 -0.001 0.000 0.297 73 F C 1.930 177.637 175.800 -0.155 0.000 1.113 73 F CA 1.705 59.712 58.000 0.012 0.000 1.218 73 F CB -0.373 38.789 39.000 0.269 0.000 0.984 73 F HN 0.134 nan 8.300 nan 0.000 0.472 74 L N 0.099 121.070 121.223 -0.419 0.000 2.127 74 L HA -0.252 4.088 4.340 -0.001 0.000 0.211 74 L C 2.384 179.000 176.870 -0.422 0.000 1.089 74 L CA 1.533 56.067 54.840 -0.511 0.000 0.757 74 L CB -0.808 40.952 42.059 -0.498 0.000 0.899 74 L HN 0.156 nan 8.230 nan 0.000 0.434 75 K N -0.184 120.010 120.400 -0.344 0.000 2.097 75 K HA -0.163 4.156 4.320 -0.001 0.000 0.206 75 K C 2.118 178.362 176.600 -0.594 0.000 1.049 75 K CA 1.921 57.983 56.287 -0.375 0.000 0.933 75 K CB -0.295 32.059 32.500 -0.243 0.000 0.717 75 K HN 0.472 nan 8.250 nan 0.000 0.442 76 T N -1.111 113.143 114.554 -0.499 0.000 2.962 76 T HA -0.074 4.276 4.350 -0.001 0.000 0.270 76 T C 1.341 175.732 174.700 -0.516 0.000 1.088 76 T CA 0.933 62.741 62.100 -0.487 0.000 1.127 76 T CB -0.010 68.677 68.868 -0.301 0.000 0.883 76 T HN 0.227 nan 8.240 nan 0.000 0.493 77 E N 0.030 119.915 120.200 -0.525 0.000 2.501 77 E HA 0.281 4.630 4.350 -0.001 0.000 0.201 77 E C -0.565 176.024 176.600 -0.019 0.000 1.016 77 E CA -0.523 55.724 56.400 -0.255 0.000 0.920 77 E CB -0.039 29.452 29.700 -0.349 0.000 1.023 77 E HN 0.548 nan 8.360 nan 0.000 0.474 78 F N 1.165 121.023 119.950 -0.153 0.000 3.039 78 F HA -0.241 4.285 4.527 -0.001 0.000 0.287 78 F C 0.704 176.450 175.800 -0.091 0.000 0.956 78 F CA 0.918 58.858 58.000 -0.100 0.000 0.971 78 F CB -2.285 36.672 39.000 -0.072 0.000 0.943 78 F HN 0.056 nan 8.300 nan 0.000 0.766 79 S N -2.502 113.173 115.700 -0.041 0.000 3.031 79 S HA 0.162 4.631 4.470 -0.001 0.000 0.253 79 S C 1.010 175.570 174.600 -0.067 0.000 0.996 79 S CA -0.049 58.130 58.200 -0.035 0.000 1.098 79 S CB 0.403 63.572 63.200 -0.050 0.000 1.042 79 S HN 0.544 nan 8.310 nan 0.000 0.593 80 E N 2.253 122.407 120.200 -0.076 0.000 2.265 80 E HA -0.194 4.155 4.350 -0.001 0.000 0.196 80 E C 1.964 178.576 176.600 0.021 0.000 0.996 80 E CA 1.418 57.776 56.400 -0.070 0.000 0.832 80 E CB 0.016 29.676 29.700 -0.068 0.000 0.756 80 E HN 0.783 nan 8.360 nan 0.000 0.491 81 E N 0.927 121.169 120.200 0.071 0.000 2.160 81 E HA -0.238 4.112 4.350 -0.001 0.000 0.195 81 E C 1.355 178.015 176.600 0.101 0.000 0.991 81 E CA 0.954 57.450 56.400 0.160 0.000 0.810 81 E CB -0.484 29.331 29.700 0.192 0.000 0.742 81 E HN 0.245 nan 8.360 nan 0.000 0.466 82 N N 0.978 119.724 118.700 0.077 0.000 2.084 82 N HA -0.127 4.612 4.740 -0.001 0.000 0.190 82 N C 2.012 177.623 175.510 0.169 0.000 1.030 82 N CA 1.204 54.327 53.050 0.122 0.000 0.849 82 N CB -0.437 38.110 38.487 0.099 0.000 1.012 82 N HN 0.208 nan 8.380 nan 0.000 0.423 83 L N 1.911 123.205 121.223 0.117 0.000 2.072 83 L HA -0.050 4.289 4.340 -0.001 0.000 0.205 83 L C 1.885 178.829 176.870 0.123 0.000 1.079 83 L CA 1.568 56.500 54.840 0.154 0.000 0.752 83 L CB -0.527 41.587 42.059 0.091 0.000 0.906 83 L HN 0.097 nan 8.230 nan 0.000 0.436 84 E N -1.109 119.122 120.200 0.053 0.000 2.085 84 E HA -0.280 4.069 4.350 -0.001 0.000 0.194 84 E C 2.005 178.426 176.600 -0.299 0.000 0.994 84 E CA 1.697 58.100 56.400 0.005 0.000 0.801 84 E CB -0.377 29.428 29.700 0.175 0.000 0.743 84 E HN 0.526 nan 8.360 nan 0.000 0.453 85 F N 0.026 119.516 119.950 -0.765 0.000 2.113 85 F HA -0.167 4.359 4.527 -0.001 0.000 0.297 85 F C 2.012 177.540 175.800 -0.453 0.000 1.103 85 F CA 1.413 58.742 58.000 -1.118 0.000 1.248 85 F CB -0.550 37.908 39.000 -0.903 0.000 0.999 85 F HN 0.077 nan 8.300 nan 0.000 0.475 86 W N 1.123 122.171 121.300 -0.420 0.000 2.335 86 W HA -0.237 4.422 4.660 -0.001 0.000 0.311 86 W C 2.099 178.419 176.519 -0.331 0.000 1.213 86 W CA 2.537 59.659 57.345 -0.372 0.000 1.274 86 W CB -0.477 28.929 29.460 -0.089 0.000 1.148 86 W HN 0.068 nan 8.180 nan 0.000 0.498 87 L N 0.123 121.350 121.223 0.008 0.000 2.083 87 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 87 L C 2.704 179.422 176.870 -0.253 0.000 1.083 87 L CA 1.281 56.069 54.840 -0.087 0.000 0.752 87 L CB -1.335 40.763 42.059 0.065 0.000 0.899 87 L HN 0.090 nan 8.230 nan 0.000 0.433 88 A N -0.729 121.916 122.820 -0.292 0.000 1.902 88 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 88 A C 2.406 179.778 177.584 -0.353 0.000 1.181 88 A CA 1.908 53.791 52.037 -0.256 0.000 0.623 88 A CB -1.163 17.707 19.000 -0.217 0.000 0.818 88 A HN 0.537 nan 8.150 nan 0.000 0.443 89 C N -0.600 118.321 119.300 -0.632 0.000 2.429 89 C HA -0.058 4.401 4.460 -0.001 0.000 0.277 89 C C 2.684 177.450 174.990 -0.374 0.000 1.262 89 C CA 1.005 59.682 59.018 -0.567 0.000 1.733 89 C CB -1.063 26.171 27.740 -0.843 0.000 2.010 89 C HN 0.586 nan 8.230 nan 0.000 0.483 90 E N 1.132 120.986 120.200 -0.577 0.000 2.085 90 E HA -0.139 4.211 4.350 -0.001 0.000 0.194 90 E C 2.187 178.642 176.600 -0.242 0.000 0.994 90 E CA 1.383 57.496 56.400 -0.479 0.000 0.801 90 E CB -0.479 28.840 29.700 -0.636 0.000 0.743 90 E HN 0.670 nan 8.360 nan 0.000 0.453 91 E N 0.341 120.434 120.200 -0.179 0.000 2.051 91 E HA -0.164 4.185 4.350 -0.001 0.000 0.192 91 E C 1.768 178.354 176.600 -0.024 0.000 0.991 91 E CA 0.929 57.279 56.400 -0.084 0.000 0.799 91 E CB -0.821 28.850 29.700 -0.049 0.000 0.748 91 E HN 0.459 nan 8.360 nan 0.000 0.449 92 F N 1.775 121.644 119.950 -0.136 0.000 2.120 92 F HA -0.219 4.308 4.527 -0.001 0.000 0.300 92 F C 2.015 177.785 175.800 -0.050 0.000 1.095 92 F CA 1.862 59.823 58.000 -0.064 0.000 1.249 92 F CB -0.159 38.816 39.000 -0.042 0.000 0.995 92 F HN -0.010 nan 8.300 nan 0.000 0.480 93 K N 0.043 120.355 120.400 -0.147 0.000 2.360 93 K HA -0.127 4.192 4.320 -0.001 0.000 0.201 93 K C 1.550 178.013 176.600 -0.227 0.000 1.046 93 K CA 1.082 57.231 56.287 -0.230 0.000 0.945 93 K CB -0.116 32.310 32.500 -0.124 0.000 0.750 93 K HN 0.363 nan 8.250 nan 0.000 0.464 94 K N 0.263 120.550 120.400 -0.189 0.000 2.404 94 K HA 0.046 4.365 4.320 -0.001 0.000 0.194 94 K C 0.115 176.624 176.600 -0.151 0.000 1.023 94 K CA 0.226 56.426 56.287 -0.146 0.000 1.094 94 K CB 0.508 32.944 32.500 -0.106 0.000 0.841 94 K HN -0.021 nan 8.250 nan 0.000 0.523 95 T N 1.407 115.830 114.554 -0.218 0.000 2.901 95 T HA 0.130 4.479 4.350 -0.001 0.000 0.301 95 T C 1.026 175.634 174.700 -0.152 0.000 1.012 95 T CA 0.008 62.000 62.100 -0.180 0.000 1.135 95 T CB 1.187 69.914 68.868 -0.234 0.000 0.936 95 T HN 0.186 nan 8.240 nan 0.000 0.539 96 R N 1.011 121.454 120.500 -0.096 0.000 2.282 96 R HA 0.141 4.481 4.340 -0.001 0.000 0.195 96 R C 0.755 177.020 176.300 -0.059 0.000 0.909 96 R CA 0.070 56.125 56.100 -0.075 0.000 1.039 96 R CB 0.408 30.675 30.300 -0.055 0.000 1.015 96 R HN 0.668 nan 8.270 nan 0.000 0.513 97 S N -0.942 114.729 115.700 -0.049 0.000 2.568 97 S HA 0.303 4.772 4.470 -0.001 0.000 0.302 97 S C 0.730 175.318 174.600 -0.021 0.000 1.082 97 S CA -0.828 57.354 58.200 -0.029 0.000 1.009 97 S CB 2.144 65.336 63.200 -0.014 0.000 1.069 97 S HN -0.117 nan 8.310 nan 0.000 0.500 98 T N 1.788 116.337 114.554 -0.009 0.000 2.737 98 T HA -0.021 4.328 4.350 -0.001 0.000 0.265 98 T C 2.204 176.924 174.700 0.033 0.000 1.038 98 T CA 1.403 63.508 62.100 0.008 0.000 1.144 98 T CB -0.816 68.056 68.868 0.007 0.000 0.866 98 T HN 0.844 nan 8.240 nan 0.000 0.434 99 A N 1.860 124.695 122.820 0.026 0.000 1.908 99 A HA -0.087 4.232 4.320 -0.001 0.000 0.218 99 A C 2.582 180.200 177.584 0.056 0.000 1.181 99 A CA 2.585 54.643 52.037 0.036 0.000 0.627 99 A CB -1.153 17.860 19.000 0.021 0.000 0.818 99 A HN 0.575 nan 8.150 nan 0.000 0.445 100 K N -0.183 120.244 120.400 0.046 0.000 2.057 100 K HA 0.106 4.426 4.320 -0.001 0.000 0.206 100 K C 2.099 178.766 176.600 0.111 0.000 1.050 100 K CA 1.385 57.709 56.287 0.062 0.000 0.935 100 K CB -1.164 31.354 32.500 0.029 0.000 0.715 100 K HN 0.560 nan 8.250 nan 0.000 0.439 101 L N 0.460 121.737 121.223 0.089 0.000 1.994 101 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 101 L C 2.483 179.553 176.870 0.333 0.000 1.071 101 L CA 1.487 56.421 54.840 0.157 0.000 0.745 101 L CB -0.262 41.812 42.059 0.025 0.000 0.892 101 L HN 0.234 nan 8.230 nan 0.000 0.431 102 V N 0.233 120.284 119.914 0.229 0.000 2.287 102 V HA -0.315 3.804 4.120 -0.001 0.000 0.248 102 V C 2.816 179.108 176.094 0.330 0.000 1.053 102 V CA 2.013 64.473 62.300 0.267 0.000 1.027 102 V CB -0.942 30.982 31.823 0.168 0.000 0.646 102 V HN 0.765 nan 8.190 nan 0.000 0.447 103 S N 0.243 116.074 115.700 0.219 0.000 2.355 103 S HA -0.249 4.220 4.470 -0.001 0.000 0.222 103 S C 2.086 176.835 174.600 0.248 0.000 1.031 103 S CA 1.845 60.160 58.200 0.192 0.000 0.993 103 S CB -0.516 62.751 63.200 0.111 0.000 0.859 103 S HN 0.432 nan 8.310 nan 0.000 0.453 104 K N 1.558 122.119 120.400 0.269 0.000 2.097 104 K HA 0.183 4.503 4.320 -0.001 0.000 0.206 104 K C 2.440 179.205 176.600 0.275 0.000 1.049 104 K CA 1.215 57.671 56.287 0.282 0.000 0.933 104 K CB -1.428 31.282 32.500 0.351 0.000 0.717 104 K HN 0.652 nan 8.250 nan 0.000 0.442 105 A N 0.025 123.049 122.820 0.339 0.000 1.902 105 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 105 A C 2.063 179.789 177.584 0.237 0.000 1.181 105 A CA 2.166 54.341 52.037 0.230 0.000 0.623 105 A CB -0.981 18.089 19.000 0.116 0.000 0.818 105 A HN 0.760 nan 8.150 nan 0.000 0.443 106 H N -0.915 118.274 119.070 0.198 0.000 2.353 106 H HA -0.043 4.512 4.556 -0.001 0.000 0.300 106 H C 2.666 178.107 175.328 0.190 0.000 1.090 106 H CA 2.687 58.838 56.048 0.171 0.000 1.327 106 H CB -0.163 29.655 29.762 0.093 0.000 1.383 106 H HN 0.526 nan 8.280 nan 0.000 0.508 107 R N 1.129 121.783 120.500 0.256 0.000 2.073 107 R HA -0.047 4.292 4.340 -0.001 0.000 0.234 107 R C 2.284 178.659 176.300 0.125 0.000 1.134 107 R CA 1.690 57.883 56.100 0.156 0.000 0.952 107 R CB -1.525 28.847 30.300 0.120 0.000 0.850 107 R HN 0.399 nan 8.270 nan 0.000 0.433 108 I N -0.860 119.794 120.570 0.141 0.000 2.226 108 I HA -0.187 3.982 4.170 -0.001 0.000 0.245 108 I C 2.518 178.759 176.117 0.207 0.000 1.100 108 I CA 1.711 63.094 61.300 0.139 0.000 1.374 108 I CB -0.310 37.521 38.000 -0.282 0.000 1.057 108 I HN 0.380 nan 8.210 nan 0.000 0.413 109 F N 1.724 121.771 119.950 0.161 0.000 2.102 109 F HA -0.216 4.310 4.527 -0.002 0.000 0.298 109 F C 2.519 178.360 175.800 0.069 0.000 1.105 109 F CA 1.747 59.852 58.000 0.175 0.000 1.239 109 F CB -0.106 38.979 39.000 0.142 0.000 0.991 109 F HN 0.009 nan 8.300 nan 0.000 0.474 110 E N -0.455 119.904 120.200 0.265 0.000 2.110 110 E HA -0.261 4.088 4.350 -0.001 0.000 0.193 110 E C 1.944 178.501 176.600 -0.070 0.000 0.988 110 E CA 1.385 57.861 56.400 0.127 0.000 0.804 110 E CB -0.147 29.627 29.700 0.122 0.000 0.745 110 E HN 0.383 nan 8.360 nan 0.000 0.458 111 E N -0.415 119.676 120.200 -0.182 0.000 2.112 111 E HA -0.090 4.259 4.350 -0.001 0.000 0.190 111 E C 1.004 177.213 176.600 -0.651 0.000 0.979 111 E CA 1.083 57.185 56.400 -0.496 0.000 0.814 111 E CB 0.142 29.380 29.700 -0.770 0.000 0.762 111 E HN 0.162 nan 8.360 nan 0.000 0.460 112 F N -1.983 117.876 119.950 -0.152 0.000 2.778 112 F HA 0.228 4.754 4.527 -0.001 0.000 0.314 112 F C 1.585 177.105 175.800 -0.468 0.000 1.073 112 F CA -0.029 57.804 58.000 -0.279 0.000 1.218 112 F CB 0.644 39.476 39.000 -0.280 0.000 1.037 112 F HN -0.103 nan 8.300 nan 0.000 0.594 113 V N -1.751 117.921 119.914 -0.403 0.000 2.908 113 V HA 0.010 4.129 4.120 -0.001 0.000 0.240 113 V C 0.660 176.326 176.094 -0.714 0.000 1.117 113 V CA 0.180 62.073 62.300 -0.679 0.000 1.133 113 V CB -0.100 31.162 31.823 -0.935 0.000 0.857 113 V HN 0.086 nan 8.190 nan 0.000 0.478 114 D N 0.898 120.840 120.400 -0.764 0.000 2.472 114 D HA -0.026 4.613 4.640 -0.001 0.000 0.237 114 D C 1.313 177.530 176.300 -0.138 0.000 1.141 114 D CA 0.390 54.218 54.000 -0.287 0.000 0.875 114 D CB 1.999 42.803 40.800 0.007 0.000 1.192 114 D HN -0.024 nan 8.370 nan 0.000 0.450 115 V N 3.496 123.389 119.914 -0.035 0.000 2.453 115 V HA -0.242 3.877 4.120 -0.001 0.000 0.252 115 V C 2.063 178.146 176.094 -0.019 0.000 1.068 115 V CA 1.600 63.892 62.300 -0.014 0.000 1.070 115 V CB -0.376 31.467 31.823 0.032 0.000 0.664 115 V HN 0.606 nan 8.190 nan 0.000 0.461 116 Q N -0.439 119.357 119.800 -0.007 0.000 2.320 116 Q HA 0.306 4.645 4.340 -0.001 0.000 0.201 116 Q C 0.824 176.803 176.000 -0.034 0.000 0.910 116 Q CA 0.320 56.116 55.803 -0.011 0.000 0.946 116 Q CB 0.027 28.770 28.738 0.009 0.000 1.062 116 Q HN 0.625 nan 8.270 nan 0.000 0.503 117 A N 2.966 125.747 122.820 -0.065 0.000 2.477 117 A HA 0.173 4.492 4.320 -0.001 0.000 0.246 117 A C -1.126 176.404 177.584 -0.091 0.000 1.078 117 A CA -0.922 51.055 52.037 -0.099 0.000 0.770 117 A CB 0.192 19.098 19.000 -0.158 0.000 1.011 117 A HN 0.002 nan 8.150 nan 0.000 0.494 118 P HA -0.120 nan 4.420 nan 0.000 0.218 118 P C 0.486 177.742 177.300 -0.073 0.000 1.149 118 P CA 1.247 64.298 63.100 -0.082 0.000 0.817 118 P CB 0.177 31.823 31.700 -0.091 0.000 0.785 119 R N 0.207 120.639 120.500 -0.113 0.000 2.997 119 R HA 0.203 4.542 4.340 -0.001 0.000 0.358 119 R C 0.298 176.621 176.300 0.039 0.000 1.191 119 R CA -0.328 55.760 56.100 -0.020 0.000 1.113 119 R CB 0.182 30.476 30.300 -0.010 0.000 1.433 119 R HN 0.246 nan 8.270 nan 0.000 0.584 120 E N 2.195 122.375 120.200 -0.034 0.000 2.493 120 E HA -0.003 4.347 4.350 -0.001 0.000 0.255 120 E C 0.161 176.726 176.600 -0.058 0.000 0.999 120 E CA -0.125 56.234 56.400 -0.069 0.000 0.934 120 E CB 0.758 30.411 29.700 -0.077 0.000 0.940 120 E HN 0.087 nan 8.360 nan 0.000 0.473 121 V N 2.838 122.670 119.914 -0.137 0.000 2.834 121 V HA 0.189 4.308 4.120 -0.001 0.000 0.301 121 V C 0.354 176.377 176.094 -0.117 0.000 1.066 121 V CA -0.957 61.251 62.300 -0.154 0.000 1.052 121 V CB 1.453 33.067 31.823 -0.349 0.000 1.021 121 V HN 0.612 nan 8.190 nan 0.000 0.480 122 N N 4.167 122.831 118.700 -0.060 0.000 2.508 122 N HA 0.347 5.087 4.740 -0.001 0.000 0.253 122 N C -0.621 174.878 175.510 -0.019 0.000 1.145 122 N CA -0.268 52.765 53.050 -0.028 0.000 0.973 122 N CB -0.476 38.008 38.487 -0.004 0.000 1.305 122 N HN 0.886 nan 8.380 nan 0.000 0.506 123 I N -1.010 119.543 120.570 -0.030 0.000 2.828 123 I HA 0.586 4.755 4.170 -0.001 0.000 0.302 123 I C -0.345 175.779 176.117 0.012 0.000 1.101 123 I CA -1.246 60.048 61.300 -0.009 0.000 1.031 123 I CB 1.843 39.824 38.000 -0.032 0.000 1.231 123 I HN 0.081 nan 8.210 nan 0.000 0.427 124 D N 2.968 123.388 120.400 0.033 0.000 2.398 124 D HA 0.063 4.702 4.640 -0.001 0.000 0.247 124 D C 0.708 177.058 176.300 0.082 0.000 1.227 124 D CA -0.290 53.752 54.000 0.070 0.000 0.980 124 D CB 0.697 41.543 40.800 0.077 0.000 1.106 124 D HN 0.694 nan 8.370 nan 0.000 0.493 125 F N 0.139 120.097 119.950 0.013 0.000 2.095 125 F HA -0.243 4.284 4.527 0.000 0.000 0.298 125 F C 2.227 178.045 175.800 0.029 0.000 1.104 125 F CA 1.523 59.535 58.000 0.019 0.000 1.232 125 F CB -0.021 38.990 39.000 0.018 0.000 0.987 125 F HN 0.133 nan 8.300 nan 0.000 0.475 126 Q N 0.159 119.877 119.800 -0.136 0.000 2.077 126 Q HA -0.194 4.146 4.340 -0.001 0.000 0.206 126 Q C 2.223 178.091 176.000 -0.220 0.000 0.989 126 Q CA 2.459 58.135 55.803 -0.212 0.000 0.853 126 Q CB -1.229 27.502 28.738 -0.012 0.000 0.907 126 Q HN 0.440 nan 8.270 nan 0.000 0.418 127 T N 0.664 115.150 114.554 -0.114 0.000 2.812 127 T HA -0.097 4.252 4.350 -0.001 0.000 0.264 127 T C 1.869 176.521 174.700 -0.080 0.000 1.042 127 T CA 1.176 63.239 62.100 -0.061 0.000 1.140 127 T CB -0.093 68.776 68.868 0.002 0.000 0.870 127 T HN 0.269 nan 8.240 nan 0.000 0.445 128 R N 0.832 121.259 120.500 -0.122 0.000 2.075 128 R HA -0.115 4.224 4.340 -0.001 0.000 0.232 128 R C 2.449 178.697 176.300 -0.087 0.000 1.126 128 R CA 1.545 57.594 56.100 -0.085 0.000 0.963 128 R CB -0.109 30.149 30.300 -0.070 0.000 0.858 128 R HN 0.245 nan 8.270 nan 0.000 0.435 129 E N 0.370 120.365 120.200 -0.341 0.000 2.072 129 E HA -0.095 4.254 4.350 -0.001 0.000 0.191 129 E C 1.652 178.147 176.600 -0.174 0.000 0.985 129 E CA 1.577 57.769 56.400 -0.347 0.000 0.801 129 E CB -0.185 29.022 29.700 -0.822 0.000 0.750 129 E HN 0.411 nan 8.360 nan 0.000 0.452 130 A N -0.324 122.399 122.820 -0.162 0.000 1.908 130 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 130 A C 2.423 179.970 177.584 -0.063 0.000 1.181 130 A CA 2.204 54.186 52.037 -0.092 0.000 0.627 130 A CB -1.099 17.860 19.000 -0.070 0.000 0.818 130 A HN 0.384 nan 8.150 nan 0.000 0.445 131 T N -0.865 113.681 114.554 -0.013 0.000 2.737 131 T HA -0.135 4.215 4.350 -0.001 0.000 0.265 131 T C 2.065 176.777 174.700 0.020 0.000 1.038 131 T CA 1.335 63.454 62.100 0.031 0.000 1.144 131 T CB -0.246 68.735 68.868 0.188 0.000 0.866 131 T HN 0.524 nan 8.240 nan 0.000 0.434 132 R N 1.151 121.714 120.500 0.105 0.000 2.096 132 R HA -0.119 4.220 4.340 -0.001 0.000 0.240 132 R C 2.357 178.544 176.300 -0.189 0.000 1.139 132 R CA 1.522 57.548 56.100 -0.122 0.000 0.952 132 R CB -0.077 30.221 30.300 -0.002 0.000 0.854 132 R HN 0.340 nan 8.270 nan 0.000 0.436 133 K N -0.231 120.100 120.400 -0.115 0.000 2.097 133 K HA -0.078 4.241 4.320 -0.001 0.000 0.205 133 K C 1.792 178.318 176.600 -0.124 0.000 1.050 133 K CA 1.274 57.498 56.287 -0.105 0.000 0.938 133 K CB -0.133 32.324 32.500 -0.073 0.000 0.718 133 K HN 0.210 nan 8.250 nan 0.000 0.442 134 N N 1.348 119.962 118.700 -0.144 0.000 2.223 134 N HA -0.148 4.592 4.740 -0.001 0.000 0.185 134 N C 1.595 176.978 175.510 -0.212 0.000 1.016 134 N CA 0.702 53.653 53.050 -0.166 0.000 0.863 134 N CB -0.215 38.151 38.487 -0.203 0.000 0.983 134 N HN 0.049 nan 8.380 nan 0.000 0.429 135 L N 1.452 122.502 121.223 -0.289 0.000 2.456 135 L HA -0.074 4.265 4.340 -0.001 0.000 0.224 135 L C 1.828 178.565 176.870 -0.222 0.000 1.148 135 L CA 1.253 55.879 54.840 -0.358 0.000 0.825 135 L CB -0.312 41.398 42.059 -0.581 0.000 0.937 135 L HN 0.158 nan 8.230 nan 0.000 0.450 136 Q N -0.428 119.282 119.800 -0.151 0.000 2.123 136 Q HA -0.060 4.279 4.340 -0.001 0.000 0.199 136 Q C 0.238 176.218 176.000 -0.033 0.000 0.966 136 Q CA 1.173 56.932 55.803 -0.073 0.000 0.845 136 Q CB 0.146 28.844 28.738 -0.066 0.000 0.907 136 Q HN 0.524 nan 8.270 nan 0.000 0.439 137 E N 0.795 120.968 120.200 -0.045 0.000 3.108 137 E HA 0.230 4.579 4.350 -0.001 0.000 0.228 137 E C -2.547 174.043 176.600 -0.018 0.000 1.176 137 E CA -1.745 54.645 56.400 -0.017 0.000 0.881 137 E CB 1.318 31.008 29.700 -0.017 0.000 1.354 137 E HN 0.068 nan 8.360 nan 0.000 0.400 138 P HA -0.045 nan 4.420 nan 0.000 0.265 138 P C -0.444 176.896 177.300 0.067 0.000 1.193 138 P CA 0.189 63.303 63.100 0.023 0.000 0.765 138 P CB 0.944 32.701 31.700 0.094 0.000 0.823 139 S N 1.788 117.534 115.700 0.076 0.000 2.745 139 S HA 0.407 4.876 4.470 -0.001 0.000 0.306 139 S C 0.907 175.590 174.600 0.139 0.000 1.137 139 S CA -0.872 57.367 58.200 0.065 0.000 0.900 139 S CB 0.597 63.806 63.200 0.015 0.000 1.176 139 S HN 0.201 nan 8.310 nan 0.000 0.520 140 L N 0.860 122.089 121.223 0.010 0.000 2.362 140 L HA 0.009 4.349 4.340 -0.001 0.000 0.219 140 L C 2.332 179.294 176.870 0.154 0.000 1.134 140 L CA 1.455 56.270 54.840 -0.042 0.000 0.807 140 L CB -0.790 41.179 42.059 -0.151 0.000 0.927 140 L HN 1.001 nan 8.230 nan 0.000 0.447 141 T N -5.718 108.900 114.554 0.106 0.000 3.122 141 T HA -0.058 4.291 4.350 -0.001 0.000 0.250 141 T C 1.820 176.547 174.700 0.045 0.000 1.067 141 T CA 0.112 62.260 62.100 0.079 0.000 0.966 141 T CB -0.522 68.359 68.868 0.022 0.000 1.002 141 T HN 0.332 nan 8.240 nan 0.000 0.542 142 C N 1.022 120.337 119.300 0.026 0.000 2.391 142 C HA -0.095 4.364 4.460 -0.001 0.000 0.276 142 C C 1.605 176.322 174.990 -0.456 0.000 1.217 142 C CA 0.737 59.570 59.018 -0.308 0.000 1.766 142 C CB -1.614 25.774 27.740 -0.587 0.000 2.046 142 C HN 0.679 nan 8.230 nan 0.000 0.475 143 F N 0.355 120.305 119.950 -0.001 0.000 2.664 143 F HA 0.220 4.746 4.527 -0.001 0.000 0.303 143 F C 1.674 177.483 175.800 0.014 0.000 1.092 143 F CA 0.179 58.178 58.000 -0.002 0.000 1.305 143 F CB -0.460 38.464 39.000 -0.127 0.000 1.054 143 F HN 0.122 nan 8.300 nan 0.000 0.565 144 D N 0.396 120.872 120.400 0.126 0.000 2.133 144 D HA -0.217 4.422 4.640 -0.001 0.000 0.195 144 D C 2.145 178.503 176.300 0.098 0.000 0.997 144 D CA 1.337 55.386 54.000 0.082 0.000 0.840 144 D CB -0.138 40.688 40.800 0.044 0.000 0.947 144 D HN 0.337 nan 8.370 nan 0.000 0.452 145 Q N -0.273 119.584 119.800 0.095 0.000 2.016 145 Q HA -0.078 4.261 4.340 -0.001 0.000 0.200 145 Q C 2.138 178.228 176.000 0.150 0.000 0.978 145 Q CA 1.380 57.239 55.803 0.094 0.000 0.833 145 Q CB -0.063 28.709 28.738 0.056 0.000 0.895 145 Q HN 0.236 nan 8.270 nan 0.000 0.427 146 A N 0.610 123.558 122.820 0.214 0.000 1.902 146 A HA -0.271 4.048 4.320 -0.001 0.000 0.217 146 A C 1.941 179.795 177.584 0.450 0.000 1.181 146 A CA 1.714 53.937 52.037 0.309 0.000 0.623 146 A CB -0.709 18.543 19.000 0.420 0.000 0.818 146 A HN 0.493 nan 8.150 nan 0.000 0.443 147 Q N -0.651 119.370 119.800 0.369 0.000 2.084 147 Q HA -0.136 4.203 4.340 -0.001 0.000 0.202 147 Q C 2.073 178.263 176.000 0.318 0.000 0.978 147 Q CA 1.673 57.614 55.803 0.229 0.000 0.844 147 Q CB -0.517 28.169 28.738 -0.088 0.000 0.898 147 Q HN 0.598 nan 8.270 nan 0.000 0.426 148 G N 1.037 109.973 108.800 0.227 0.000 2.418 148 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.217 148 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.217 148 G C 1.467 176.517 174.900 0.250 0.000 1.158 148 G CA 0.639 45.865 45.100 0.211 0.000 0.771 148 G HN 0.167 nan 8.290 nan 0.000 0.545 149 K N 0.295 120.824 120.400 0.215 0.000 2.057 149 K HA -0.005 4.314 4.320 -0.001 0.000 0.207 149 K C 2.636 179.356 176.600 0.200 0.000 1.049 149 K CA 0.782 57.175 56.287 0.177 0.000 0.931 149 K CB -0.872 31.708 32.500 0.132 0.000 0.714 149 K HN 0.291 nan 8.250 nan 0.000 0.440 150 V N 1.207 121.288 119.914 0.278 0.000 2.453 150 V HA -0.209 3.910 4.120 -0.001 0.000 0.247 150 V C 2.512 178.773 176.094 0.278 0.000 1.048 150 V CA 1.536 64.008 62.300 0.286 0.000 1.049 150 V CB -0.652 31.429 31.823 0.430 0.000 0.672 150 V HN 0.427 nan 8.190 nan 0.000 0.457 151 H N 0.492 119.720 119.070 0.263 0.000 2.319 151 H HA -0.147 4.408 4.556 -0.001 0.000 0.299 151 H C 2.416 177.804 175.328 0.100 0.000 1.092 151 H CA 2.121 58.282 56.048 0.188 0.000 1.302 151 H CB 0.022 29.939 29.762 0.257 0.000 1.373 151 H HN 0.412 nan 8.280 nan 0.000 0.497 152 S N 0.842 116.660 115.700 0.196 0.000 2.368 152 S HA -0.126 4.343 4.470 -0.001 0.000 0.225 152 S C 2.261 176.842 174.600 -0.032 0.000 1.030 152 S CA 0.996 59.240 58.200 0.075 0.000 0.999 152 S CB -0.387 62.886 63.200 0.122 0.000 0.844 152 S HN 0.306 nan 8.310 nan 0.000 0.459 153 L N 1.771 123.000 121.223 0.010 0.000 1.989 153 L HA -0.045 4.295 4.340 -0.001 0.000 0.211 153 L C 2.160 178.985 176.870 -0.073 0.000 1.071 153 L CA 1.857 56.693 54.840 -0.007 0.000 0.749 153 L CB -0.637 41.443 42.059 0.036 0.000 0.890 153 L HN 0.303 nan 8.230 nan 0.000 0.431 154 M N -0.978 118.549 119.600 -0.122 0.000 2.117 154 M HA -0.229 4.250 4.480 -0.001 0.000 0.262 154 M C 2.275 178.201 176.300 -0.623 0.000 1.065 154 M CA 2.113 57.275 55.300 -0.230 0.000 1.114 154 M CB -0.533 31.981 32.600 -0.144 0.000 1.361 154 M HN 0.394 nan 8.290 nan 0.000 0.408 155 E N 0.813 120.493 120.200 -0.867 0.000 2.077 155 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 155 E C 1.756 178.159 176.600 -0.328 0.000 0.989 155 E CA 1.354 57.191 56.400 -0.938 0.000 0.800 155 E CB 0.195 29.538 29.700 -0.594 0.000 0.746 155 E HN 0.436 nan 8.360 nan 0.000 0.452 156 K N -0.503 119.785 120.400 -0.186 0.000 2.211 156 K HA -0.021 4.299 4.320 -0.001 0.000 0.201 156 K C 1.405 177.987 176.600 -0.031 0.000 1.052 156 K CA 1.117 57.365 56.287 -0.065 0.000 0.973 156 K CB 0.166 32.647 32.500 -0.033 0.000 0.766 156 K HN 0.076 nan 8.250 nan 0.000 0.466 157 D N -0.161 120.220 120.400 -0.032 0.000 2.805 157 D HA 0.036 4.675 4.640 -0.001 0.000 0.271 157 D C 1.673 178.016 176.300 0.071 0.000 1.166 157 D CA 0.830 54.840 54.000 0.017 0.000 1.004 157 D CB 0.194 41.005 40.800 0.018 0.000 1.136 157 D HN -0.157 nan 8.370 nan 0.000 0.444 158 S N -0.720 115.044 115.700 0.106 0.000 2.368 158 S HA -0.115 4.354 4.470 -0.001 0.000 0.224 158 S C 1.804 176.642 174.600 0.398 0.000 1.029 158 S CA 0.799 59.165 58.200 0.276 0.000 0.988 158 S CB -0.555 62.800 63.200 0.258 0.000 0.838 158 S HN 0.399 nan 8.310 nan 0.000 0.462 159 Y N 3.518 123.846 120.300 0.047 0.000 2.200 159 Y HA -0.014 4.535 4.550 -0.001 0.000 0.290 159 Y C -1.234 174.659 175.900 -0.012 0.000 1.137 159 Y CA 0.900 58.953 58.100 -0.079 0.000 1.163 159 Y CB -1.430 36.655 38.460 -0.626 0.000 0.988 159 Y HN 0.210 nan 8.280 nan 0.000 0.518 160 P HA -0.141 nan 4.420 nan 0.000 0.216 160 P C 1.251 178.455 177.300 -0.160 0.000 1.150 160 P CA 2.069 65.032 63.100 -0.228 0.000 0.837 160 P CB -0.062 31.584 31.700 -0.089 0.000 0.786 161 R N -1.883 118.606 120.500 -0.019 0.000 2.090 161 R HA -0.076 4.264 4.340 -0.001 0.000 0.228 161 R C 2.216 178.377 176.300 -0.231 0.000 1.110 161 R CA 0.982 57.098 56.100 0.027 0.000 0.973 161 R CB -1.027 29.436 30.300 0.271 0.000 0.869 161 R HN 0.208 nan 8.270 nan 0.000 0.440 162 F N 1.871 121.468 119.950 -0.589 0.000 2.095 162 F HA -0.189 4.337 4.527 -0.001 0.000 0.298 162 F C 1.829 177.257 175.800 -0.619 0.000 1.104 162 F CA 1.494 58.858 58.000 -1.061 0.000 1.232 162 F CB -0.257 38.435 39.000 -0.513 0.000 0.987 162 F HN -0.101 nan 8.300 nan 0.000 0.475 163 L N -0.106 120.751 121.223 -0.611 0.000 2.362 163 L HA -0.117 4.222 4.340 -0.001 0.000 0.219 163 L C 2.055 178.767 176.870 -0.264 0.000 1.134 163 L CA 0.940 55.410 54.840 -0.617 0.000 0.807 163 L CB -0.513 41.230 42.059 -0.528 0.000 0.927 163 L HN 0.121 nan 8.230 nan 0.000 0.447 164 R N -0.337 120.020 120.500 -0.238 0.000 2.362 164 R HA 0.099 4.438 4.340 -0.001 0.000 0.227 164 R C 0.895 177.132 176.300 -0.105 0.000 0.905 164 R CA -0.020 56.008 56.100 -0.119 0.000 1.067 164 R CB 0.442 30.694 30.300 -0.080 0.000 1.078 164 R HN 0.298 nan 8.270 nan 0.000 0.516 165 S N 0.275 115.855 115.700 -0.201 0.000 2.592 165 S HA 0.210 4.679 4.470 -0.001 0.000 0.271 165 S C 1.439 176.007 174.600 -0.053 0.000 1.326 165 S CA 0.020 58.151 58.200 -0.116 0.000 1.024 165 S CB 1.713 64.754 63.200 -0.265 0.000 0.921 165 S HN 0.210 nan 8.310 nan 0.000 0.527 166 K N 2.027 122.437 120.400 0.016 0.000 2.063 166 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 166 K C 2.139 178.747 176.600 0.013 0.000 1.048 166 K CA 2.014 58.309 56.287 0.012 0.000 0.928 166 K CB -1.268 31.255 32.500 0.038 0.000 0.713 166 K HN 0.858 nan 8.250 nan 0.000 0.442 167 M N -1.053 118.587 119.600 0.067 0.000 2.073 167 M HA -0.177 4.302 4.480 -0.001 0.000 0.258 167 M C 2.360 178.698 176.300 0.063 0.000 1.070 167 M CA 2.519 57.883 55.300 0.107 0.000 1.103 167 M CB -0.232 32.512 32.600 0.241 0.000 1.321 167 M HN 0.547 nan 8.290 nan 0.000 0.405 168 Y N 0.933 121.087 120.300 -0.243 0.000 2.200 168 Y HA -0.151 4.398 4.550 -0.001 0.000 0.290 168 Y C 2.239 178.029 175.900 -0.184 0.000 1.137 168 Y CA 2.104 60.005 58.100 -0.331 0.000 1.163 168 Y CB -0.905 37.041 38.460 -0.857 0.000 0.988 168 Y HN 0.235 nan 8.280 nan 0.000 0.518 169 L N -0.534 120.542 121.223 -0.245 0.000 2.083 169 L HA -0.182 4.158 4.340 -0.001 0.000 0.209 169 L C 2.117 178.857 176.870 -0.217 0.000 1.083 169 L CA 2.716 57.391 54.840 -0.275 0.000 0.752 169 L CB -1.533 40.438 42.059 -0.147 0.000 0.899 169 L HN 0.270 nan 8.230 nan 0.000 0.433 170 D N -0.187 120.138 120.400 -0.125 0.000 2.097 170 D HA -0.137 4.502 4.640 -0.001 0.000 0.195 170 D C 2.210 178.450 176.300 -0.100 0.000 0.989 170 D CA 1.410 55.360 54.000 -0.083 0.000 0.827 170 D CB -0.183 40.602 40.800 -0.025 0.000 0.966 170 D HN 0.600 nan 8.370 nan 0.000 0.456 171 L N 0.308 121.478 121.223 -0.089 0.000 2.012 171 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 171 L C 2.644 179.391 176.870 -0.205 0.000 1.073 171 L CA 0.792 55.586 54.840 -0.076 0.000 0.748 171 L CB -0.403 41.702 42.059 0.078 0.000 0.891 171 L HN 0.052 nan 8.230 nan 0.000 0.431 172 L N -0.517 120.484 121.223 -0.369 0.000 2.012 172 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 172 L C 2.881 179.605 176.870 -0.243 0.000 1.073 172 L CA 1.819 56.426 54.840 -0.389 0.000 0.748 172 L CB -0.480 41.268 42.059 -0.517 0.000 0.891 172 L HN 0.439 nan 8.230 nan 0.000 0.431 173 S N -1.845 113.735 115.700 -0.199 0.000 2.423 173 S HA -0.177 4.292 4.470 -0.001 0.000 0.231 173 S C 1.865 176.401 174.600 -0.107 0.000 1.014 173 S CA 1.012 59.130 58.200 -0.137 0.000 0.965 173 S CB -0.131 63.002 63.200 -0.113 0.000 0.785 173 S HN 0.389 nan 8.310 nan 0.000 0.495 174 Q N 1.549 121.287 119.800 -0.103 0.000 2.269 174 Q HA 0.196 4.536 4.340 -0.001 0.000 0.201 174 Q C 1.404 177.354 176.000 -0.084 0.000 0.946 174 Q CA 0.595 56.352 55.803 -0.077 0.000 0.877 174 Q CB -0.557 28.146 28.738 -0.058 0.000 0.963 174 Q HN 0.962 nan 8.270 nan 0.000 0.472 175 S N 0.921 116.552 115.700 -0.114 0.000 2.561 175 S HA 0.094 4.564 4.470 -0.001 0.000 0.294 175 S C 0.292 174.835 174.600 -0.095 0.000 1.294 175 S CA -0.143 57.985 58.200 -0.120 0.000 1.055 175 S CB 0.252 63.347 63.200 -0.175 0.000 0.819 175 S HN 0.575 nan 8.310 nan 0.000 0.503 176 Q N 0.000 119.753 119.800 -0.079 0.000 2.315 176 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 176 Q CA 0.000 55.768 55.803 -0.058 0.000 1.022 176 Q CB 0.000 28.703 28.738 -0.058 0.000 1.108 176 Q HN 0.000 nan 8.270 nan 0.000 0.481