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 3gl3_1_A DATA FIRST_RESID 28 DATA SEQUENCE SLDKGDKAPD FALPGKTGVV KLSDKTGSVV YLDFWASWCG PCRQSFPWXN DATA SEQUENCE QXQAKYKAKG FQVVAVNLDA KTGDAXKFLA QVPAEFTVAF DPKGQTPRLY DATA SEQUENCE GVKGXPTSFL IDRNGKVLLQ HVGFRPADKE ALEQQILAAL G 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.613 174.600 0.022 0.000 1.055 28 S CA 0.000 58.221 58.200 0.035 0.000 1.107 28 S CB 0.000 63.213 63.200 0.022 0.000 0.593 29 L N 2.172 123.428 121.223 0.055 0.000 2.344 29 L HA 0.733 5.073 4.340 0.000 0.000 0.272 29 L C -0.471 176.443 176.870 0.073 0.000 1.035 29 L CA -1.123 53.735 54.840 0.029 0.000 0.807 29 L CB 1.443 43.497 42.059 -0.009 0.000 1.237 29 L HN 0.528 nan 8.230 nan 0.000 0.442 30 D N 0.725 121.153 120.400 0.048 0.000 2.340 30 D HA 0.273 4.913 4.640 0.000 0.000 0.240 30 D C -0.598 175.740 176.300 0.064 0.000 1.001 30 D CA -0.690 53.344 54.000 0.056 0.000 0.888 30 D CB 1.855 42.675 40.800 0.033 0.000 1.310 30 D HN 0.321 nan 8.370 nan 0.000 0.474 31 K N 0.141 120.583 120.400 0.071 0.000 2.524 31 K HA 0.261 4.581 4.320 0.000 0.000 0.279 31 K C 1.065 177.695 176.600 0.049 0.000 0.993 31 K CA 0.737 57.067 56.287 0.072 0.000 1.030 31 K CB 0.331 32.869 32.500 0.064 0.000 0.891 31 K HN 0.735 nan 8.250 nan 0.000 0.488 32 G N 2.432 111.260 108.800 0.046 0.000 2.279 32 G HA2 -0.221 3.739 3.960 0.000 0.000 0.223 32 G HA3 -0.221 3.739 3.960 0.000 0.000 0.223 32 G C -0.286 174.623 174.900 0.015 0.000 1.015 32 G CA -0.164 44.952 45.100 0.028 0.000 0.621 32 G HN 0.648 nan 8.290 nan 0.000 0.506 33 D N 1.218 121.625 120.400 0.010 0.000 2.399 33 D HA 0.495 5.135 4.640 0.000 0.000 0.241 33 D C 0.662 176.943 176.300 -0.032 0.000 1.133 33 D CA 0.112 54.102 54.000 -0.016 0.000 0.890 33 D CB 1.015 41.798 40.800 -0.029 0.000 1.201 33 D HN 0.500 nan 8.370 nan 0.000 0.432 34 K N 0.939 121.309 120.400 -0.050 0.000 2.412 34 K HA 0.375 4.695 4.320 0.000 0.000 0.281 34 K C -0.779 175.749 176.600 -0.119 0.000 1.027 34 K CA -0.468 55.783 56.287 -0.061 0.000 0.989 34 K CB 0.557 33.024 32.500 -0.056 0.000 0.935 34 K HN 0.375 nan 8.250 nan 0.000 0.475 35 A N 6.294 129.050 122.820 -0.107 0.000 2.409 35 A HA 0.314 4.634 4.320 0.000 0.000 0.267 35 A C -2.229 175.239 177.584 -0.193 0.000 1.127 35 A CA -1.448 50.472 52.037 -0.195 0.000 0.795 35 A CB -0.268 18.740 19.000 0.013 0.000 1.061 35 A HN 0.688 nan 8.150 nan 0.000 0.502 36 P HA 0.053 nan 4.420 nan 0.000 0.265 36 P C -0.352 176.998 177.300 0.083 0.000 1.193 36 P CA 0.182 63.188 63.100 -0.157 0.000 0.765 36 P CB 0.538 32.090 31.700 -0.247 0.000 0.823 37 D N 2.238 122.652 120.400 0.024 0.000 2.358 37 D HA 0.482 5.122 4.640 0.000 0.000 0.244 37 D C -0.716 175.645 176.300 0.101 0.000 1.163 37 D CA 0.140 54.107 54.000 -0.054 0.000 0.945 37 D CB 0.264 41.014 40.800 -0.082 0.000 1.152 37 D HN 0.231 nan 8.370 nan 0.000 0.451 38 F N -1.233 118.760 119.950 0.072 0.000 2.741 38 F HA 0.714 5.241 4.527 0.000 0.000 0.311 38 F C -1.835 173.991 175.800 0.043 0.000 1.149 38 F CA -1.474 56.566 58.000 0.067 0.000 0.930 38 F CB 0.939 39.996 39.000 0.095 0.000 1.312 38 F HN 0.299 nan 8.300 nan 0.000 0.450 39 A N 2.789 125.836 122.820 0.379 0.000 2.457 39 A HA 0.799 5.119 4.320 0.000 0.000 0.283 39 A C -1.818 175.918 177.584 0.252 0.000 1.166 39 A CA -0.491 51.695 52.037 0.250 0.000 0.740 39 A CB 0.614 19.690 19.000 0.126 0.000 1.181 39 A HN 0.811 nan 8.150 nan 0.000 0.446 40 L N 3.322 124.706 121.223 0.268 0.000 2.333 40 L HA 0.637 4.977 4.340 0.000 0.000 0.263 40 L C -2.244 174.722 176.870 0.161 0.000 1.014 40 L CA -2.504 52.435 54.840 0.165 0.000 0.820 40 L CB 2.999 45.102 42.059 0.073 0.000 1.352 40 L HN 0.452 nan 8.230 nan 0.000 0.421 41 P HA 0.190 nan 4.420 nan 0.000 0.274 41 P C -0.677 176.811 177.300 0.312 0.000 1.231 41 P CA -0.044 63.174 63.100 0.197 0.000 0.790 41 P CB 1.382 33.182 31.700 0.167 0.000 0.951 42 G N 1.611 110.587 108.800 0.293 0.000 3.211 42 G HA2 0.378 4.338 3.960 0.000 0.000 0.262 42 G HA3 0.378 4.338 3.960 0.000 0.000 0.262 42 G C 0.685 175.835 174.900 0.417 0.000 1.352 42 G CA -0.600 44.717 45.100 0.362 0.000 1.004 42 G HN 0.391 nan 8.290 nan 0.000 0.559 43 K N -1.013 119.628 120.400 0.401 0.000 2.137 43 K HA -0.017 4.303 4.320 0.000 0.000 0.202 43 K C 2.000 178.684 176.600 0.140 0.000 1.052 43 K CA 1.972 58.421 56.287 0.271 0.000 0.961 43 K CB -0.913 31.748 32.500 0.269 0.000 0.741 43 K HN 0.477 nan 8.250 nan 0.000 0.452 44 T N -1.865 112.765 114.554 0.127 0.000 2.953 44 T HA 0.285 4.635 4.350 0.000 0.000 0.247 44 T C 1.423 176.168 174.700 0.074 0.000 1.029 44 T CA 0.546 62.694 62.100 0.081 0.000 1.144 44 T CB 0.101 69.009 68.868 0.067 0.000 0.870 44 T HN 0.394 nan 8.240 nan 0.000 0.446 45 G N 0.678 109.532 108.800 0.089 0.000 2.899 45 G HA2 0.490 4.450 3.960 0.000 0.000 0.137 45 G HA3 0.490 4.450 3.960 0.000 0.000 0.137 45 G C -1.463 173.495 174.900 0.096 0.000 1.198 45 G CA -0.273 44.874 45.100 0.078 0.000 1.126 45 G HN 0.275 nan 8.290 nan 0.000 0.589 46 V N 0.383 120.346 119.914 0.081 0.000 2.617 46 V HA 0.635 4.755 4.120 0.000 0.000 0.298 46 V C -0.210 175.940 176.094 0.093 0.000 1.048 46 V CA -0.507 61.848 62.300 0.092 0.000 0.964 46 V CB 1.536 33.404 31.823 0.074 0.000 1.004 46 V HN 0.459 nan 8.190 nan 0.000 0.466 47 V N 4.376 124.364 119.914 0.123 0.000 2.444 47 V HA 0.478 4.598 4.120 0.000 0.000 0.294 47 V C -0.292 175.887 176.094 0.142 0.000 1.022 47 V CA -0.833 61.542 62.300 0.125 0.000 0.850 47 V CB 1.642 33.559 31.823 0.156 0.000 0.992 47 V HN 0.864 nan 8.190 nan 0.000 0.426 48 K N 3.680 124.087 120.400 0.011 0.000 2.345 48 K HA 0.417 4.737 4.320 0.000 0.000 0.255 48 K C 0.431 176.836 176.600 -0.325 0.000 0.934 48 K CA -0.827 55.376 56.287 -0.141 0.000 0.801 48 K CB 2.644 35.092 32.500 -0.086 0.000 1.137 48 K HN 0.446 nan 8.250 nan 0.000 0.424 49 L N 2.845 123.605 121.223 -0.773 0.000 2.079 49 L HA -0.216 4.124 4.340 0.000 0.000 0.210 49 L C 2.042 178.728 176.870 -0.307 0.000 1.081 49 L CA 2.164 56.620 54.840 -0.640 0.000 0.752 49 L CB -0.421 41.113 42.059 -0.875 0.000 0.896 49 L HN 0.822 nan 8.230 nan 0.000 0.433 50 S N -2.028 113.517 115.700 -0.258 0.000 2.469 50 S HA -0.147 4.323 4.470 0.000 0.000 0.238 50 S C 1.511 176.050 174.600 -0.101 0.000 0.998 50 S CA 1.040 59.153 58.200 -0.144 0.000 0.957 50 S CB -0.663 62.470 63.200 -0.111 0.000 0.764 50 S HN 0.511 nan 8.310 nan 0.000 0.514 51 D N 1.418 121.756 120.400 -0.104 0.000 2.363 51 D HA 0.071 4.711 4.640 0.000 0.000 0.220 51 D C 1.170 177.433 176.300 -0.061 0.000 0.994 51 D CA 0.591 54.552 54.000 -0.065 0.000 0.890 51 D CB 0.038 40.809 40.800 -0.049 0.000 0.906 51 D HN 0.397 nan 8.370 nan 0.000 0.530 52 K N 0.665 121.017 120.400 -0.081 0.000 2.372 52 K HA 0.056 4.376 4.320 0.000 0.000 0.200 52 K C 0.704 177.273 176.600 -0.052 0.000 1.022 52 K CA -0.022 56.224 56.287 -0.068 0.000 1.125 52 K CB 0.036 32.484 32.500 -0.086 0.000 0.855 52 K HN 0.152 nan 8.250 nan 0.000 0.524 53 T N -1.734 112.790 114.554 -0.050 0.000 2.946 53 T HA 0.266 4.616 4.350 0.000 0.000 0.311 53 T C 1.329 176.017 174.700 -0.020 0.000 1.063 53 T CA 0.937 63.016 62.100 -0.034 0.000 1.139 53 T CB 1.014 69.862 68.868 -0.033 0.000 0.994 53 T HN 0.480 nan 8.240 nan 0.000 0.547 54 G N 2.406 111.201 108.800 -0.008 0.000 2.317 54 G HA2 -0.237 3.723 3.960 0.000 0.000 0.227 54 G HA3 -0.237 3.723 3.960 0.000 0.000 0.227 54 G C 0.323 175.229 174.900 0.011 0.000 1.042 54 G CA 0.140 45.241 45.100 0.001 0.000 0.623 54 G HN 1.116 nan 8.290 nan 0.000 0.509 55 S N -0.060 115.643 115.700 0.004 0.000 2.617 55 S HA 0.644 5.114 4.470 0.000 0.000 0.283 55 S C 0.347 174.965 174.600 0.030 0.000 1.189 55 S CA -0.397 57.812 58.200 0.016 0.000 1.036 55 S CB 2.376 65.566 63.200 -0.016 0.000 1.014 55 S HN 0.692 nan 8.310 nan 0.000 0.522 56 V N 3.035 122.998 119.914 0.082 0.000 2.530 56 V HA 0.274 4.394 4.120 0.000 0.000 0.282 56 V C -0.133 176.010 176.094 0.081 0.000 1.048 56 V CA -0.171 62.209 62.300 0.133 0.000 0.997 56 V CB 1.107 33.069 31.823 0.231 0.000 0.987 56 V HN 0.631 nan 8.190 nan 0.000 0.477 57 V N 5.480 125.428 119.914 0.058 0.000 2.555 57 V HA 0.356 4.476 4.120 0.000 0.000 0.302 57 V C -0.977 175.164 176.094 0.078 0.000 1.038 57 V CA -0.815 61.463 62.300 -0.038 0.000 0.887 57 V CB 1.846 33.642 31.823 -0.045 0.000 0.991 57 V HN 0.751 nan 8.190 nan 0.000 0.434 58 Y N 5.565 125.777 120.300 -0.146 0.000 2.491 58 Y HA 0.620 5.170 4.550 -0.000 0.000 0.334 58 Y C -0.598 175.243 175.900 -0.099 0.000 0.969 58 Y CA -0.786 57.307 58.100 -0.012 0.000 1.241 58 Y CB 1.324 39.799 38.460 0.025 0.000 1.105 58 Y HN 0.585 nan 8.280 nan 0.000 0.503 59 L N 6.453 127.511 121.223 -0.274 0.000 2.260 59 L HA 0.394 4.734 4.340 0.000 0.000 0.289 59 L C -1.003 175.622 176.870 -0.408 0.000 1.057 59 L CA 0.039 54.711 54.840 -0.280 0.000 0.811 59 L CB 0.715 42.693 42.059 -0.135 0.000 1.184 59 L HN 0.678 nan 8.230 nan 0.000 0.429 60 D N 3.649 123.790 120.400 -0.431 0.000 2.248 60 D HA 0.421 5.061 4.640 0.000 0.000 0.246 60 D C -1.461 174.627 176.300 -0.354 0.000 1.027 60 D CA -0.079 53.751 54.000 -0.283 0.000 0.853 60 D CB 0.932 41.643 40.800 -0.149 0.000 1.243 60 D HN 0.285 nan 8.370 nan 0.000 0.462 61 F N 4.576 124.579 119.950 0.088 0.000 2.375 61 F HA 0.451 4.978 4.527 -0.000 0.000 0.361 61 F C -0.354 175.526 175.800 0.133 0.000 1.117 61 F CA -0.765 57.270 58.000 0.058 0.000 1.037 61 F CB 0.759 39.760 39.000 0.003 0.000 1.192 61 F HN 0.299 nan 8.300 nan 0.000 0.452 62 W N 2.310 123.606 121.300 -0.008 0.000 3.040 62 W HA 0.930 5.590 4.660 -0.000 0.000 0.344 62 W C -1.891 174.486 176.519 -0.236 0.000 1.201 62 W CA -1.901 55.381 57.345 -0.105 0.000 1.119 62 W CB 1.367 30.827 29.460 0.000 0.000 1.478 62 W HN 0.654 nan 8.180 nan 0.000 0.586 63 A N 0.622 123.179 122.820 -0.437 0.000 2.574 63 A HA 0.467 4.787 4.320 0.000 0.000 0.297 63 A C 0.538 177.693 177.584 -0.715 0.000 1.062 63 A CA 0.094 51.630 52.037 -0.835 0.000 0.686 63 A CB 1.194 19.604 19.000 -0.984 0.000 1.285 63 A HN 1.024 nan 8.150 nan 0.000 0.403 64 S N 0.644 115.974 115.700 -0.617 0.000 2.419 64 S HA -0.146 4.324 4.470 0.000 0.000 0.233 64 S C 1.420 175.952 174.600 -0.114 0.000 1.016 64 S CA 1.644 59.587 58.200 -0.428 0.000 0.974 64 S CB -0.574 62.592 63.200 -0.058 0.000 0.786 64 S HN 1.189 nan 8.310 nan 0.000 0.492 65 W N 0.356 121.645 121.300 -0.018 0.000 2.770 65 W HA 0.366 5.026 4.660 0.000 0.000 0.256 65 W C 0.628 177.178 176.519 0.051 0.000 1.291 65 W CA -0.583 56.782 57.345 0.033 0.000 1.396 65 W CB -1.132 28.336 29.460 0.012 0.000 1.114 65 W HN 0.301 nan 8.180 nan 0.000 0.637 66 C N 4.241 123.226 119.300 -0.525 0.000 2.416 66 C HA 0.457 4.917 4.460 0.000 0.000 0.355 66 C C 2.318 177.280 174.990 -0.047 0.000 1.211 66 C CA 0.638 59.426 59.018 -0.383 0.000 1.699 66 C CB -0.494 26.783 27.740 -0.772 0.000 2.310 66 C HN 0.521 nan 8.230 nan 0.000 0.539 67 G N 6.980 115.841 108.800 0.101 0.000 2.553 67 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 67 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 67 G C -0.523 174.450 174.900 0.122 0.000 1.195 67 G CA 1.215 46.389 45.100 0.124 0.000 0.779 67 G HN 0.642 nan 8.290 nan 0.000 0.577 68 P HA -0.071 nan 4.420 nan 0.000 0.218 68 P C 1.720 179.114 177.300 0.156 0.000 1.146 68 P CA 0.993 64.202 63.100 0.183 0.000 0.820 68 P CB -0.172 31.651 31.700 0.205 0.000 0.778 69 C N -1.715 117.647 119.300 0.103 0.000 2.432 69 C HA -0.004 4.456 4.460 0.000 0.000 0.282 69 C C 2.631 177.725 174.990 0.172 0.000 1.388 69 C CA 0.392 59.483 59.018 0.121 0.000 1.777 69 C CB -1.551 26.222 27.740 0.055 0.000 1.882 69 C HN 0.180 nan 8.230 nan 0.000 0.520 70 R N 1.156 121.755 120.500 0.166 0.000 2.189 70 R HA -0.048 4.292 4.340 0.000 0.000 0.218 70 R C 2.021 178.411 176.300 0.149 0.000 1.074 70 R CA 1.403 57.594 56.100 0.151 0.000 0.991 70 R CB -0.420 29.955 30.300 0.124 0.000 0.883 70 R HN 0.617 nan 8.270 nan 0.000 0.457 71 Q N -1.182 118.718 119.800 0.166 0.000 2.250 71 Q HA 0.008 4.348 4.340 0.000 0.000 0.200 71 Q C 1.876 177.955 176.000 0.132 0.000 0.941 71 Q CA 1.256 57.184 55.803 0.208 0.000 0.872 71 Q CB 0.278 29.201 28.738 0.308 0.000 0.965 71 Q HN 0.443 nan 8.270 nan 0.000 0.480 72 S N -0.017 115.565 115.700 -0.198 0.000 2.402 72 S HA -0.111 4.359 4.470 0.000 0.000 0.229 72 S C 1.681 176.238 174.600 -0.072 0.000 1.021 72 S CA 0.600 58.349 58.200 -0.752 0.000 0.974 72 S CB -0.399 62.212 63.200 -0.982 0.000 0.800 72 S HN 0.187 nan 8.310 nan 0.000 0.484 73 F N 2.908 122.808 119.950 -0.084 0.000 2.102 73 F HA 0.159 4.686 4.527 0.000 0.000 0.298 73 F C -0.498 175.356 175.800 0.090 0.000 1.105 73 F CA 0.494 58.517 58.000 0.037 0.000 1.239 73 F CB -1.766 37.257 39.000 0.039 0.000 0.991 73 F HN 0.235 nan 8.300 nan 0.000 0.474 74 P HA -0.178 nan 4.420 nan 0.000 0.216 74 P C 0.482 177.883 177.300 0.167 0.000 1.153 74 P CA 1.107 64.312 63.100 0.175 0.000 0.848 74 P CB -0.120 31.678 31.700 0.162 0.000 0.787 81 A N 1.340 124.150 122.820 -0.018 0.000 1.930 81 A HA -0.104 4.216 4.320 0.000 0.000 0.217 81 A C 1.909 179.416 177.584 -0.128 0.000 1.175 81 A CA 1.818 53.821 52.037 -0.057 0.000 0.627 81 A CB -0.465 18.491 19.000 -0.074 0.000 0.815 81 A HN 0.318 nan 8.150 nan 0.000 0.443 82 K N -2.100 118.149 120.400 -0.251 0.000 2.155 82 K HA -0.109 4.211 4.320 0.000 0.000 0.203 82 K C 0.666 176.885 176.600 -0.635 0.000 1.052 82 K CA 1.393 57.367 56.287 -0.522 0.000 0.948 82 K CB -0.116 31.903 32.500 -0.801 0.000 0.728 82 K HN 0.574 nan 8.250 nan 0.000 0.448 83 Y N 0.255 120.505 120.300 -0.083 0.000 2.500 83 Y HA 0.137 4.687 4.550 -0.000 0.000 0.246 83 Y C 1.418 177.385 175.900 0.112 0.000 1.146 83 Y CA -0.397 57.666 58.100 -0.063 0.000 1.230 83 Y CB 0.440 38.695 38.460 -0.341 0.000 1.214 83 Y HN 0.030 nan 8.280 nan 0.000 0.526 84 K N 0.496 121.041 120.400 0.241 0.000 2.103 84 K HA -0.169 4.151 4.320 0.000 0.000 0.207 84 K C 2.047 178.725 176.600 0.130 0.000 1.048 84 K CA 1.595 57.996 56.287 0.191 0.000 0.930 84 K CB -0.495 32.064 32.500 0.098 0.000 0.716 84 K HN 0.139 nan 8.250 nan 0.000 0.444 85 A N 1.701 124.574 122.820 0.088 0.000 2.076 85 A HA -0.128 4.192 4.320 0.000 0.000 0.220 85 A C 1.586 179.217 177.584 0.078 0.000 1.160 85 A CA 1.472 53.546 52.037 0.061 0.000 0.653 85 A CB -0.325 18.693 19.000 0.031 0.000 0.801 85 A HN 0.421 nan 8.150 nan 0.000 0.455 86 K N -1.280 119.193 120.400 0.122 0.000 2.417 86 K HA 0.277 4.597 4.320 0.000 0.000 0.196 86 K C 0.646 177.315 176.600 0.115 0.000 1.023 86 K CA 0.406 56.760 56.287 0.112 0.000 1.122 86 K CB 0.073 32.649 32.500 0.127 0.000 0.850 86 K HN 0.618 nan 8.250 nan 0.000 0.521 87 G N 2.258 111.134 108.800 0.126 0.000 2.255 87 G HA2 -0.257 3.703 3.960 0.000 0.000 0.239 87 G HA3 -0.257 3.703 3.960 0.000 0.000 0.239 87 G C -0.632 174.362 174.900 0.157 0.000 1.083 87 G CA -0.479 44.683 45.100 0.103 0.000 0.826 87 G HN 0.290 nan 8.290 nan 0.000 0.493 88 F N 0.760 120.723 119.950 0.021 0.000 2.469 88 F HA 0.777 5.304 4.527 -0.000 0.000 0.332 88 F C -0.102 175.703 175.800 0.008 0.000 1.103 88 F CA -0.879 57.129 58.000 0.013 0.000 0.979 88 F CB 1.713 40.731 39.000 0.030 0.000 1.137 88 F HN 0.203 nan 8.300 nan 0.000 0.463 89 Q N 4.538 123.812 119.800 -0.876 0.000 2.289 89 Q HA 0.490 4.830 4.340 0.000 0.000 0.270 89 Q C -1.609 173.916 176.000 -0.791 0.000 1.038 89 Q CA -1.081 54.322 55.803 -0.667 0.000 0.812 89 Q CB 3.053 31.621 28.738 -0.282 0.000 1.300 89 Q HN 0.503 nan 8.270 nan 0.000 0.427 90 V N 2.649 122.203 119.914 -0.601 0.000 2.439 90 V HA 0.375 4.495 4.120 0.000 0.000 0.282 90 V C -0.379 175.521 176.094 -0.324 0.000 1.039 90 V CA -0.453 61.547 62.300 -0.501 0.000 0.913 90 V CB 1.640 33.017 31.823 -0.742 0.000 0.983 90 V HN 0.501 nan 8.190 nan 0.000 0.460 91 V N 4.528 124.286 119.914 -0.260 0.000 2.376 91 V HA 0.665 4.785 4.120 0.000 0.000 0.287 91 V C 0.213 176.182 176.094 -0.208 0.000 1.015 91 V CA -0.528 61.684 62.300 -0.148 0.000 0.834 91 V CB 1.635 33.417 31.823 -0.069 0.000 1.001 91 V HN 0.942 nan 8.190 nan 0.000 0.428 92 A N 5.316 128.063 122.820 -0.122 0.000 2.322 92 A HA 0.709 5.029 4.320 0.000 0.000 0.327 92 A C -0.411 177.253 177.584 0.133 0.000 1.394 92 A CA -0.430 51.581 52.037 -0.043 0.000 0.921 92 A CB 0.761 19.703 19.000 -0.097 0.000 1.153 92 A HN 0.635 nan 8.150 nan 0.000 0.523 93 V N 4.713 124.539 119.914 -0.147 0.000 2.405 93 V HA 0.073 4.193 4.120 0.000 0.000 0.264 93 V C 0.754 176.654 176.094 -0.325 0.000 1.048 93 V CA -0.530 61.588 62.300 -0.305 0.000 0.966 93 V CB 0.567 32.012 31.823 -0.630 0.000 1.015 93 V HN 0.925 nan 8.190 nan 0.000 0.477 94 N N 4.877 123.280 118.700 -0.495 0.000 2.529 94 N HA 0.299 5.039 4.740 0.000 0.000 0.278 94 N C -0.003 175.185 175.510 -0.537 0.000 1.146 94 N CA -0.414 52.017 53.050 -1.031 0.000 0.980 94 N CB 1.473 39.380 38.487 -0.966 0.000 1.124 94 N HN 0.627 nan 8.380 nan 0.000 0.458 95 L N 1.440 122.336 121.223 -0.545 0.000 3.122 95 L HA 0.278 4.618 4.340 0.000 0.000 0.274 95 L C 0.014 176.805 176.870 -0.131 0.000 1.222 95 L CA -0.371 54.336 54.840 -0.221 0.000 1.028 95 L CB 0.178 42.174 42.059 -0.106 0.000 1.386 95 L HN 0.389 nan 8.230 nan 0.000 0.578 96 D N 0.977 121.254 120.400 -0.205 0.000 2.414 96 D HA 0.089 4.729 4.640 0.000 0.000 0.242 96 D C 1.082 177.386 176.300 0.007 0.000 1.129 96 D CA 0.458 54.428 54.000 -0.050 0.000 0.885 96 D CB 2.217 42.963 40.800 -0.090 0.000 1.198 96 D HN 0.165 nan 8.370 nan 0.000 0.437 97 A N 4.134 126.981 122.820 0.046 0.000 1.917 97 A HA -0.196 4.124 4.320 0.000 0.000 0.219 97 A C 0.830 178.419 177.584 0.009 0.000 1.182 97 A CA 1.457 53.508 52.037 0.024 0.000 0.633 97 A CB 0.059 19.070 19.000 0.019 0.000 0.819 97 A HN 0.493 nan 8.150 nan 0.000 0.448 98 K N -0.557 119.849 120.400 0.009 0.000 2.323 98 K HA 0.313 4.633 4.320 0.000 0.000 0.259 98 K C 0.925 177.513 176.600 -0.021 0.000 0.947 98 K CA 0.362 56.644 56.287 -0.008 0.000 0.819 98 K CB 1.557 34.054 32.500 -0.004 0.000 1.109 98 K HN 0.331 nan 8.250 nan 0.000 0.429 99 T N -0.920 113.595 114.554 -0.064 0.000 2.881 99 T HA -0.131 4.219 4.350 0.000 0.000 0.270 99 T C 1.891 176.509 174.700 -0.136 0.000 1.068 99 T CA 1.409 63.422 62.100 -0.145 0.000 1.131 99 T CB -0.267 68.359 68.868 -0.403 0.000 0.871 99 T HN 0.705 nan 8.240 nan 0.000 0.479 100 G N 1.465 110.211 108.800 -0.090 0.000 2.442 100 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 100 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 100 G C 1.412 176.321 174.900 0.015 0.000 1.141 100 G CA 0.976 46.047 45.100 -0.047 0.000 0.763 100 G HN 0.491 nan 8.290 nan 0.000 0.554 101 D N 1.069 121.490 120.400 0.034 0.000 2.178 101 D HA 0.091 4.731 4.640 0.000 0.000 0.202 101 D C 2.038 178.420 176.300 0.136 0.000 0.974 101 D CA 0.864 54.913 54.000 0.081 0.000 0.841 101 D CB -0.174 40.672 40.800 0.077 0.000 0.953 101 D HN 0.351 nan 8.370 nan 0.000 0.478 105 F N 3.267 123.270 119.950 0.089 0.000 2.069 105 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 105 F C 1.774 177.592 175.800 0.030 0.000 1.113 105 F CA 1.675 59.715 58.000 0.067 0.000 1.214 105 F CB -0.049 39.040 39.000 0.149 0.000 0.978 105 F HN -0.053 nan 8.300 nan 0.000 0.474 106 L N -0.088 121.342 121.223 0.345 0.000 2.265 106 L HA -0.153 4.187 4.340 0.000 0.000 0.215 106 L C 2.620 179.509 176.870 0.032 0.000 1.117 106 L CA 0.792 55.743 54.840 0.186 0.000 0.782 106 L CB -1.060 41.193 42.059 0.323 0.000 0.914 106 L HN 0.289 nan 8.230 nan 0.000 0.441 107 A N -0.404 122.435 122.820 0.032 0.000 2.066 107 A HA -0.145 4.175 4.320 0.000 0.000 0.218 107 A C 2.092 179.640 177.584 -0.060 0.000 1.157 107 A CA 1.078 53.113 52.037 -0.003 0.000 0.670 107 A CB -0.112 18.898 19.000 0.016 0.000 0.804 107 A HN 0.543 nan 8.150 nan 0.000 0.453 108 Q N -1.181 118.541 119.800 -0.130 0.000 2.280 108 Q HA 0.248 4.588 4.340 0.000 0.000 0.228 108 Q C -0.739 175.107 176.000 -0.255 0.000 0.857 108 Q CA 0.130 55.830 55.803 -0.172 0.000 0.939 108 Q CB 1.098 29.727 28.738 -0.182 0.000 1.114 108 Q HN 0.327 nan 8.270 nan 0.000 0.514 109 V N 3.086 122.785 119.914 -0.359 0.000 2.349 109 V HA 0.305 4.425 4.120 0.000 0.000 0.284 109 V C -2.433 173.552 176.094 -0.182 0.000 1.014 109 V CA -2.014 60.054 62.300 -0.387 0.000 0.826 109 V CB 1.183 32.472 31.823 -0.891 0.000 1.009 109 V HN -0.015 nan 8.190 nan 0.000 0.431 110 P HA 0.209 nan 4.420 nan 0.000 0.264 110 P C -0.450 176.789 177.300 -0.101 0.000 1.183 110 P CA 0.369 63.416 63.100 -0.089 0.000 0.763 110 P CB 0.585 32.241 31.700 -0.073 0.000 0.807 111 A N 2.966 125.630 122.820 -0.260 0.000 2.702 111 A HA 0.265 4.585 4.320 0.000 0.000 0.305 111 A C -0.023 177.062 177.584 -0.831 0.000 1.213 111 A CA -0.421 51.163 52.037 -0.756 0.000 0.745 111 A CB 0.246 18.907 19.000 -0.566 0.000 1.161 111 A HN 0.490 nan 8.150 nan 0.000 0.445 112 E N 1.557 121.324 120.200 -0.721 0.000 2.354 112 E HA 0.395 4.745 4.350 0.000 0.000 0.260 112 E C -0.800 175.666 176.600 -0.223 0.000 1.405 112 E CA 0.110 56.302 56.400 -0.346 0.000 1.728 112 E CB -0.255 29.357 29.700 -0.146 0.000 1.471 112 E HN 0.657 nan 8.360 nan 0.000 0.441 113 F N -3.990 115.898 119.950 -0.103 0.000 2.779 113 F HA 0.419 4.946 4.527 -0.000 0.000 0.316 113 F C -0.134 175.606 175.800 -0.100 0.000 1.164 113 F CA -1.685 56.239 58.000 -0.127 0.000 0.924 113 F CB 0.395 39.277 39.000 -0.197 0.000 1.348 113 F HN -0.396 nan 8.300 nan 0.000 0.467 114 T N 1.911 116.592 114.554 0.212 0.000 2.902 114 T HA 0.469 4.819 4.350 0.000 0.000 0.301 114 T C -0.352 174.450 174.700 0.171 0.000 1.012 114 T CA -0.029 62.145 62.100 0.123 0.000 1.151 114 T CB 0.434 69.336 68.868 0.057 0.000 0.946 114 T HN 0.530 nan 8.240 nan 0.000 0.542 115 V N 2.624 122.585 119.914 0.078 0.000 2.540 115 V HA 0.766 4.886 4.120 0.000 0.000 0.302 115 V C 0.110 176.070 176.094 -0.223 0.000 1.035 115 V CA -0.925 61.374 62.300 -0.002 0.000 0.873 115 V CB 1.651 33.483 31.823 0.014 0.000 0.992 115 V HN 1.084 nan 8.190 nan 0.000 0.428 116 A N 4.244 126.871 122.820 -0.322 0.000 2.384 116 A HA 0.980 5.300 4.320 0.000 0.000 0.312 116 A C -1.371 175.821 177.584 -0.653 0.000 1.113 116 A CA -0.457 51.376 52.037 -0.341 0.000 0.779 116 A CB 1.268 20.197 19.000 -0.120 0.000 1.307 116 A HN 0.616 nan 8.150 nan 0.000 0.436 117 F N 0.609 120.558 119.950 -0.001 0.000 2.493 117 F HA 0.454 4.981 4.527 0.000 0.000 0.329 117 F C -0.029 175.727 175.800 -0.074 0.000 1.126 117 F CA -0.398 57.571 58.000 -0.053 0.000 0.937 117 F CB 2.237 41.225 39.000 -0.020 0.000 1.146 117 F HN 0.502 nan 8.300 nan 0.000 0.442 118 D N 4.941 125.354 120.400 0.022 0.000 2.607 118 D HA 0.260 4.900 4.640 0.000 0.000 0.318 118 D C -1.711 174.589 176.300 0.001 0.000 1.212 118 D CA -2.309 51.686 54.000 -0.008 0.000 0.861 118 D CB 0.870 41.626 40.800 -0.073 0.000 1.064 118 D HN 0.096 nan 8.370 nan 0.000 0.500 119 P HA -0.165 nan 4.420 nan 0.000 0.219 119 P C 0.958 178.264 177.300 0.009 0.000 1.146 119 P CA 0.828 63.938 63.100 0.015 0.000 0.808 119 P CB 0.482 32.193 31.700 0.019 0.000 0.779 120 K N -1.154 119.252 120.400 0.010 0.000 2.366 120 K HA 0.114 4.434 4.320 0.000 0.000 0.198 120 K C 1.267 177.869 176.600 0.003 0.000 1.044 120 K CA 0.716 57.007 56.287 0.008 0.000 0.973 120 K CB -0.451 32.056 32.500 0.012 0.000 0.767 120 K HN 0.173 nan 8.250 nan 0.000 0.475 121 G N 2.271 111.071 108.800 -0.002 0.000 2.225 121 G HA2 -0.303 3.657 3.960 0.000 0.000 0.264 121 G HA3 -0.303 3.657 3.960 0.000 0.000 0.264 121 G C 0.455 175.348 174.900 -0.011 0.000 1.060 121 G CA 0.463 45.559 45.100 -0.007 0.000 0.833 121 G HN 0.389 nan 8.290 nan 0.000 0.498 122 Q N -0.747 119.051 119.800 -0.004 0.000 2.096 122 Q HA -0.069 4.271 4.340 0.000 0.000 0.197 122 Q C 2.951 178.959 176.000 0.013 0.000 0.964 122 Q CA 1.939 57.747 55.803 0.008 0.000 0.838 122 Q CB -0.201 28.551 28.738 0.023 0.000 0.906 122 Q HN 0.806 nan 8.270 nan 0.000 0.444 123 T N -0.356 114.199 114.554 0.002 0.000 2.737 123 T HA -0.067 4.283 4.350 0.000 0.000 0.265 123 T C -0.923 173.750 174.700 -0.045 0.000 1.038 123 T CA 0.938 63.061 62.100 0.038 0.000 1.144 123 T CB -1.522 67.309 68.868 -0.061 0.000 0.866 123 T HN 0.117 nan 8.240 nan 0.000 0.434 124 P HA -0.131 nan 4.420 nan 0.000 0.217 124 P C 1.476 178.654 177.300 -0.202 0.000 1.148 124 P CA 1.293 64.080 63.100 -0.522 0.000 0.828 124 P CB -0.154 31.298 31.700 -0.413 0.000 0.783 125 R N -0.465 119.985 120.500 -0.083 0.000 2.075 125 R HA 0.032 4.372 4.340 0.000 0.000 0.232 125 R C 2.720 179.020 176.300 -0.001 0.000 1.126 125 R CA 0.883 56.965 56.100 -0.031 0.000 0.963 125 R CB -0.915 29.375 30.300 -0.015 0.000 0.858 125 R HN 0.214 nan 8.270 nan 0.000 0.435 126 L N -0.542 120.704 121.223 0.038 0.000 2.079 126 L HA -0.200 4.140 4.340 0.000 0.000 0.210 126 L C 1.556 178.407 176.870 -0.031 0.000 1.081 126 L CA 1.279 56.141 54.840 0.038 0.000 0.752 126 L CB -0.227 41.906 42.059 0.124 0.000 0.896 126 L HN 0.219 nan 8.230 nan 0.000 0.433 127 Y N -0.243 119.965 120.300 -0.153 0.000 2.466 127 Y HA 0.187 4.737 4.550 0.000 0.000 0.272 127 Y C 1.720 177.591 175.900 -0.048 0.000 1.169 127 Y CA 0.271 58.246 58.100 -0.208 0.000 1.285 127 Y CB -0.078 38.129 38.460 -0.422 0.000 1.078 127 Y HN 0.233 nan 8.280 nan 0.000 0.523 128 G N 0.605 109.446 108.800 0.068 0.000 2.221 128 G HA2 -0.276 3.684 3.960 0.000 0.000 0.265 128 G HA3 -0.276 3.684 3.960 0.000 0.000 0.265 128 G C -0.029 174.934 174.900 0.105 0.000 1.041 128 G CA 0.216 45.362 45.100 0.076 0.000 0.807 128 G HN 0.117 nan 8.290 nan 0.000 0.502 129 V N -0.126 119.814 119.914 0.044 0.000 2.540 129 V HA 0.196 4.316 4.120 0.000 0.000 0.297 129 V C 1.322 177.411 176.094 -0.009 0.000 1.024 129 V CA 1.256 63.554 62.300 -0.004 0.000 1.105 129 V CB 1.264 32.957 31.823 -0.217 0.000 0.938 129 V HN 0.474 nan 8.190 nan 0.000 0.482 130 K N 3.202 123.602 120.400 0.001 0.000 2.469 130 K HA 0.429 4.749 4.320 0.000 0.000 0.204 130 K C 0.446 177.050 176.600 0.007 0.000 1.047 130 K CA 0.165 56.454 56.287 0.003 0.000 1.072 130 K CB 1.334 33.836 32.500 0.004 0.000 0.863 130 K HN 0.844 nan 8.250 nan 0.000 0.530 134 T N 0.356 115.002 114.554 0.154 0.000 2.952 134 T HA 0.689 5.039 4.350 0.000 0.000 0.305 134 T C -0.776 174.010 174.700 0.143 0.000 1.064 134 T CA -0.406 61.740 62.100 0.076 0.000 1.008 134 T CB 1.448 70.326 68.868 0.017 0.000 1.078 134 T HN 0.747 nan 8.240 nan 0.000 0.459 135 S N 1.754 117.431 115.700 -0.038 0.000 2.599 135 S HA 0.903 5.373 4.470 0.000 0.000 0.287 135 S C -1.364 173.030 174.600 -0.342 0.000 1.105 135 S CA -0.859 57.255 58.200 -0.143 0.000 0.899 135 S CB 1.332 64.371 63.200 -0.267 0.000 1.100 135 S HN 0.477 nan 8.310 nan 0.000 0.482 136 F N 0.438 120.297 119.950 -0.153 0.000 2.551 136 F HA 0.641 5.168 4.527 -0.000 0.000 0.316 136 F C -0.644 175.108 175.800 -0.079 0.000 1.089 136 F CA -1.010 56.987 58.000 -0.005 0.000 0.915 136 F CB 1.905 41.001 39.000 0.160 0.000 1.186 136 F HN 0.527 nan 8.300 nan 0.000 0.456 137 L N 4.384 125.746 121.223 0.232 0.000 2.296 137 L HA 0.646 4.986 4.340 0.000 0.000 0.286 137 L C -0.988 176.015 176.870 0.222 0.000 1.023 137 L CA -0.419 54.559 54.840 0.231 0.000 0.812 137 L CB 0.800 43.002 42.059 0.240 0.000 1.223 137 L HN 0.442 nan 8.230 nan 0.000 0.421 138 I N 4.177 124.857 120.570 0.184 0.000 2.436 138 I HA 0.301 4.471 4.170 0.000 0.000 0.289 138 I C -0.545 175.636 176.117 0.107 0.000 1.010 138 I CA -0.965 60.419 61.300 0.140 0.000 1.098 138 I CB 1.816 39.887 38.000 0.118 0.000 1.266 138 I HN 0.659 nan 8.210 nan 0.000 0.434 139 D N 5.168 125.619 120.400 0.085 0.000 2.384 139 D HA 0.104 4.744 4.640 0.000 0.000 0.244 139 D C 0.902 177.229 176.300 0.046 0.000 1.251 139 D CA -0.310 53.729 54.000 0.065 0.000 0.961 139 D CB 0.736 41.567 40.800 0.051 0.000 1.116 139 D HN 0.386 nan 8.370 nan 0.000 0.484 140 R N -0.526 119.997 120.500 0.038 0.000 2.249 140 R HA -0.060 4.280 4.340 0.000 0.000 0.230 140 R C 0.721 177.028 176.300 0.013 0.000 1.121 140 R CA 0.853 56.967 56.100 0.025 0.000 0.997 140 R CB -0.392 29.923 30.300 0.024 0.000 0.867 140 R HN 0.446 nan 8.270 nan 0.000 0.465 141 N N -0.260 118.448 118.700 0.014 0.000 2.322 141 N HA 0.032 4.772 4.740 0.000 0.000 0.194 141 N C 0.732 176.242 175.510 0.000 0.000 1.126 141 N CA 0.870 53.924 53.050 0.005 0.000 0.845 141 N CB 1.299 39.789 38.487 0.007 0.000 0.976 141 N HN 0.375 nan 8.380 nan 0.000 0.475 142 G N 1.046 109.849 108.800 0.005 0.000 2.143 142 G HA2 -0.284 3.676 3.960 0.000 0.000 0.248 142 G HA3 -0.284 3.676 3.960 0.000 0.000 0.248 142 G C -0.058 174.846 174.900 0.007 0.000 0.991 142 G CA 0.088 45.188 45.100 -0.000 0.000 0.689 142 G HN 0.303 nan 8.290 nan 0.000 0.522 143 K N -0.113 120.299 120.400 0.021 0.000 2.123 143 K HA 0.603 4.923 4.320 0.000 0.000 0.259 143 K C 0.423 177.059 176.600 0.060 0.000 0.960 143 K CA -0.958 55.344 56.287 0.025 0.000 0.872 143 K CB 2.488 35.001 32.500 0.021 0.000 1.079 143 K HN 0.000 nan 8.250 nan 0.000 0.440 144 V N 4.311 124.267 119.914 0.070 0.000 2.521 144 V HA -0.017 4.103 4.120 0.000 0.000 0.286 144 V C 1.241 177.414 176.094 0.132 0.000 1.034 144 V CA 0.347 62.730 62.300 0.138 0.000 1.045 144 V CB 0.352 32.276 31.823 0.168 0.000 0.974 144 V HN 0.707 nan 8.190 nan 0.000 0.480 145 L N 5.428 126.743 121.223 0.154 0.000 2.425 145 L HA 0.348 4.688 4.340 0.000 0.000 0.215 145 L C 0.045 176.992 176.870 0.128 0.000 1.065 145 L CA 0.496 55.408 54.840 0.121 0.000 0.842 145 L CB 0.365 42.491 42.059 0.111 0.000 1.033 145 L HN 0.668 nan 8.230 nan 0.000 0.474 146 L N -3.337 117.988 121.223 0.170 0.000 2.794 146 L HA 0.488 4.828 4.340 0.000 0.000 0.261 146 L C -1.134 175.803 176.870 0.112 0.000 0.989 146 L CA -0.618 54.303 54.840 0.135 0.000 0.900 146 L CB 1.645 43.768 42.059 0.107 0.000 1.473 146 L HN -0.128 nan 8.230 nan 0.000 0.414 147 Q N 0.825 120.620 119.800 -0.008 0.000 2.309 147 Q HA 0.503 4.843 4.340 0.000 0.000 0.270 147 Q C -1.779 174.130 176.000 -0.151 0.000 1.023 147 Q CA -0.608 55.009 55.803 -0.310 0.000 0.758 147 Q CB 1.175 29.759 28.738 -0.257 0.000 1.247 147 Q HN 0.899 nan 8.270 nan 0.000 0.455 148 H N 2.717 121.624 119.070 -0.273 0.000 2.511 148 H HA 0.506 5.062 4.556 0.000 0.000 0.328 148 H C -1.433 173.836 175.328 -0.098 0.000 1.044 148 H CA -0.432 55.547 56.048 -0.116 0.000 1.212 148 H CB 1.084 30.839 29.762 -0.012 0.000 1.428 148 H HN 0.361 nan 8.280 nan 0.000 0.483 149 V N 5.545 125.150 119.914 -0.515 0.000 2.439 149 V HA 0.603 4.723 4.120 0.000 0.000 0.282 149 V C 0.941 176.789 176.094 -0.411 0.000 1.039 149 V CA 0.248 62.343 62.300 -0.342 0.000 0.913 149 V CB 0.764 32.468 31.823 -0.199 0.000 0.983 149 V HN 1.202 nan 8.190 nan 0.000 0.460 150 G N 3.551 112.263 108.800 -0.147 0.000 2.796 150 G HA2 -0.108 3.852 3.960 0.000 0.000 0.226 150 G HA3 -0.108 3.852 3.960 0.000 0.000 0.226 150 G C -1.068 173.911 174.900 0.131 0.000 1.381 150 G CA 0.121 45.210 45.100 -0.019 0.000 0.867 150 G HN 1.319 nan 8.290 nan 0.000 0.552 151 F N 0.876 120.841 119.950 0.025 0.000 2.623 151 F HA 0.708 5.235 4.527 -0.000 0.000 0.323 151 F C -0.041 175.775 175.800 0.028 0.000 1.158 151 F CA -0.519 57.526 58.000 0.074 0.000 1.030 151 F CB 1.432 40.486 39.000 0.090 0.000 1.280 151 F HN 0.961 nan 8.300 nan 0.000 0.474 152 R N 4.493 124.676 120.500 -0.529 0.000 2.668 152 R HA 0.550 4.890 4.340 0.000 0.000 0.272 152 R C -2.890 173.075 176.300 -0.559 0.000 1.019 152 R CA -1.989 53.915 56.100 -0.327 0.000 0.894 152 R CB 1.476 31.680 30.300 -0.159 0.000 1.228 152 R HN 0.222 nan 8.270 nan 0.000 0.460 153 P HA -0.267 nan 4.420 nan 0.000 0.218 153 P C 0.983 178.105 177.300 -0.298 0.000 1.147 153 P CA 2.373 65.314 63.100 -0.265 0.000 0.827 153 P CB 0.101 31.745 31.700 -0.093 0.000 0.778 154 A N -0.869 121.798 122.820 -0.255 0.000 2.119 154 A HA -0.150 4.170 4.320 0.000 0.000 0.217 154 A C 1.735 179.160 177.584 -0.265 0.000 1.153 154 A CA 1.488 53.404 52.037 -0.202 0.000 0.692 154 A CB -0.842 18.077 19.000 -0.134 0.000 0.799 154 A HN 0.103 nan 8.150 nan 0.000 0.458 155 D N 0.085 120.225 120.400 -0.433 0.000 2.213 155 D HA -0.047 4.593 4.640 0.000 0.000 0.205 155 D C 1.721 177.669 176.300 -0.586 0.000 0.961 155 D CA 0.840 54.543 54.000 -0.496 0.000 0.853 155 D CB -0.229 40.196 40.800 -0.625 0.000 0.967 155 D HN 0.451 nan 8.370 nan 0.000 0.496 156 K N 0.876 120.848 120.400 -0.713 0.000 2.077 156 K HA -0.241 4.079 4.320 0.000 0.000 0.213 156 K C 2.024 178.519 176.600 -0.175 0.000 1.051 156 K CA 1.405 57.300 56.287 -0.652 0.000 0.929 156 K CB -0.070 32.134 32.500 -0.493 0.000 0.715 156 K HN 0.220 nan 8.250 nan 0.000 0.451 157 E N 0.371 120.496 120.200 -0.126 0.000 2.047 157 E HA -0.175 4.175 4.350 0.000 0.000 0.191 157 E C 2.040 178.622 176.600 -0.030 0.000 0.987 157 E CA 1.026 57.407 56.400 -0.031 0.000 0.799 157 E CB -0.046 29.631 29.700 -0.039 0.000 0.752 157 E HN 0.347 nan 8.360 nan 0.000 0.449 158 A N 0.977 123.749 122.820 -0.080 0.000 1.898 158 A HA -0.130 4.190 4.320 0.000 0.000 0.216 158 A C 2.201 179.755 177.584 -0.051 0.000 1.181 158 A CA 0.981 52.980 52.037 -0.064 0.000 0.620 158 A CB -0.620 18.331 19.000 -0.081 0.000 0.819 158 A HN 0.295 nan 8.150 nan 0.000 0.442 159 L N -0.848 120.321 121.223 -0.091 0.000 2.017 159 L HA -0.216 4.124 4.340 0.000 0.000 0.208 159 L C 2.691 179.643 176.870 0.137 0.000 1.073 159 L CA 1.952 56.799 54.840 0.011 0.000 0.745 159 L CB -0.480 41.545 42.059 -0.056 0.000 0.894 159 L HN 0.622 nan 8.230 nan 0.000 0.432 160 E N -0.537 119.782 120.200 0.199 0.000 2.153 160 E HA -0.237 4.113 4.350 0.000 0.000 0.194 160 E C 2.218 178.806 176.600 -0.019 0.000 0.988 160 E CA 0.816 57.288 56.400 0.121 0.000 0.811 160 E CB 0.170 29.996 29.700 0.210 0.000 0.746 160 E HN 0.407 nan 8.360 nan 0.000 0.466 161 Q N 0.180 119.980 119.800 0.000 0.000 2.084 161 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 161 Q C 2.196 178.166 176.000 -0.050 0.000 0.978 161 Q CA 1.204 56.991 55.803 -0.028 0.000 0.844 161 Q CB -0.188 28.543 28.738 -0.013 0.000 0.898 161 Q HN 0.442 nan 8.270 nan 0.000 0.426 162 Q N 0.135 119.920 119.800 -0.026 0.000 2.084 162 Q HA -0.067 4.273 4.340 0.000 0.000 0.202 162 Q C 2.319 178.287 176.000 -0.052 0.000 0.978 162 Q CA 0.864 56.660 55.803 -0.012 0.000 0.844 162 Q CB -0.234 28.526 28.738 0.036 0.000 0.898 162 Q HN 0.435 nan 8.270 nan 0.000 0.426 163 I N 0.556 121.061 120.570 -0.108 0.000 2.142 163 I HA -0.292 3.878 4.170 0.000 0.000 0.240 163 I C 2.362 178.235 176.117 -0.407 0.000 1.078 163 I CA 0.706 61.845 61.300 -0.269 0.000 1.343 163 I CB -0.343 37.353 38.000 -0.508 0.000 1.046 163 I HN 0.151 nan 8.210 nan 0.000 0.405 164 L N 1.223 122.181 121.223 -0.441 0.000 2.043 164 L HA -0.223 4.117 4.340 0.000 0.000 0.212 164 L C 2.549 179.294 176.870 -0.209 0.000 1.075 164 L CA 2.260 56.860 54.840 -0.401 0.000 0.752 164 L CB -0.878 41.042 42.059 -0.232 0.000 0.891 164 L HN 0.226 nan 8.230 nan 0.000 0.432 165 A N -0.635 122.107 122.820 -0.130 0.000 1.877 165 A HA -0.109 4.211 4.320 0.000 0.000 0.216 165 A C 2.449 179.998 177.584 -0.059 0.000 1.186 165 A CA 1.888 53.883 52.037 -0.070 0.000 0.620 165 A CB -1.266 17.711 19.000 -0.039 0.000 0.822 165 A HN 0.568 nan 8.150 nan 0.000 0.443 166 A N -0.529 122.256 122.820 -0.058 0.000 2.024 166 A HA -0.036 4.284 4.320 0.000 0.000 0.220 166 A C 1.926 179.493 177.584 -0.028 0.000 1.164 166 A CA 1.477 53.502 52.037 -0.021 0.000 0.643 166 A CB -0.552 18.457 19.000 0.016 0.000 0.806 166 A HN 0.484 nan 8.150 nan 0.000 0.451 167 L N -1.082 120.091 121.223 -0.083 0.000 2.591 167 L HA 0.276 4.616 4.340 0.000 0.000 0.228 167 L C 1.299 178.146 176.870 -0.039 0.000 1.133 167 L CA 0.221 55.022 54.840 -0.066 0.000 0.880 167 L CB -0.850 41.120 42.059 -0.149 0.000 1.033 167 L HN 0.627 nan 8.230 nan 0.000 0.450 168 G N 0.000 108.777 108.800 -0.038 0.000 5.446 168 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 168 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 168 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 168 G HN 0.000 nan 8.290 nan 0.000 0.925