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 1e3v_1_B DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARYIELVD VGDIEAIVQM YADDATVEDP FGQPPIHGRE DATA SEQUENCE QIAAFYRQGL GGGKVRACLT GPVRASHNGC GAMPFRVEMV WNGQPCALDV DATA SEQUENCE IDVMRFDEHG RIQTMQAYWS EVNLSVREP 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.519 175.510 0.016 0.000 1.280 2 N CA 0.000 53.072 53.050 0.036 0.000 0.885 2 N CB 0.000 38.494 38.487 0.011 0.000 1.341 3 L N 0.348 121.567 121.223 -0.007 0.000 2.027 3 L HA 0.161 nan 4.340 nan 0.000 0.206 3 L C -1.238 175.614 176.870 -0.030 0.000 1.074 3 L CA 2.036 56.861 54.840 -0.026 0.000 0.745 3 L CB -0.849 41.180 42.059 -0.050 0.000 0.898 3 L HN -0.089 8.134 8.230 -0.012 0.000 0.433 4 P HA 0.002 nan 4.420 nan 0.000 0.265 4 P C -1.291 175.967 177.300 -0.070 0.000 1.193 4 P CA -0.399 62.638 63.100 -0.106 0.000 0.765 4 P CB 0.734 32.283 31.700 -0.250 0.000 0.823 5 T N -3.092 111.430 114.554 -0.055 0.000 2.788 5 T HA 0.147 nan 4.350 nan 0.000 0.287 5 T C 1.283 175.966 174.700 -0.027 0.000 1.007 5 T CA -1.755 60.342 62.100 -0.004 0.000 1.005 5 T CB 2.131 71.002 68.868 0.005 0.000 1.012 5 T HN -0.185 8.341 8.240 -0.065 -0.325 0.530 6 A N 0.378 123.208 122.820 0.017 0.000 1.917 6 A HA -0.395 nan 4.320 nan 0.000 0.219 6 A C 2.396 179.946 177.584 -0.057 0.000 1.182 6 A CA 3.622 55.628 52.037 -0.051 0.000 0.633 6 A CB -0.626 18.311 19.000 -0.105 0.000 0.819 6 A HN 0.736 8.950 8.150 0.107 0.000 0.448 7 Q N -2.584 117.197 119.800 -0.032 0.000 2.170 7 Q HA -0.302 nan 4.340 nan 0.000 0.203 7 Q C 2.760 178.719 176.000 -0.069 0.000 0.976 7 Q CA 3.597 59.376 55.803 -0.039 0.000 0.858 7 Q CB -0.360 28.365 28.738 -0.021 0.000 0.907 7 Q HN 0.432 8.700 8.270 -0.004 0.000 0.433 8 E N 0.282 120.427 120.200 -0.092 0.000 2.107 8 E HA -0.249 nan 4.350 nan 0.000 0.191 8 E C 2.323 178.786 176.600 -0.230 0.000 0.982 8 E CA 2.924 59.239 56.400 -0.140 0.000 0.809 8 E CB -0.040 29.576 29.700 -0.141 0.000 0.756 8 E HN -0.669 7.536 8.360 -0.076 0.110 0.459 9 V N 0.777 120.543 119.914 -0.247 0.000 2.343 9 V HA -0.435 nan 4.120 nan 0.000 0.247 9 V C 2.018 178.010 176.094 -0.171 0.000 1.051 9 V CA 4.629 66.732 62.300 -0.329 0.000 1.036 9 V CB -1.054 30.664 31.823 -0.176 0.000 0.654 9 V HN 0.374 8.372 8.190 -0.179 0.084 0.451 10 Q N -1.447 118.294 119.800 -0.097 0.000 2.096 10 Q HA -0.388 nan 4.340 nan 0.000 0.204 10 Q C 2.755 178.729 176.000 -0.043 0.000 0.982 10 Q CA 3.448 59.224 55.803 -0.046 0.000 0.850 10 Q CB -0.337 28.381 28.738 -0.035 0.000 0.901 10 Q HN -0.135 8.076 8.270 -0.098 0.000 0.422 11 G N -0.680 108.078 108.800 -0.070 0.000 2.394 11 G HA2 -0.253 nan 3.960 nan 0.000 0.214 11 G HA3 -0.253 nan 3.960 nan 0.000 0.214 11 G C 1.059 175.928 174.900 -0.052 0.000 1.176 11 G CA 1.538 46.605 45.100 -0.056 0.000 0.786 11 G HN -0.624 7.526 8.290 -0.091 0.085 0.533 12 L N 2.117 123.273 121.223 -0.111 0.000 2.017 12 L HA -0.451 nan 4.340 nan 0.000 0.208 12 L C 2.232 179.146 176.870 0.073 0.000 1.073 12 L CA 3.261 58.054 54.840 -0.078 0.000 0.745 12 L CB -0.083 41.776 42.059 -0.335 0.000 0.894 12 L HN 0.136 8.258 8.230 -0.180 0.000 0.432 13 M N -2.650 117.003 119.600 0.088 0.000 2.229 13 M HA -0.404 nan 4.480 nan 0.000 0.264 13 M C 2.015 178.384 176.300 0.115 0.000 1.063 13 M CA 3.839 59.229 55.300 0.150 0.000 1.114 13 M CB -0.218 32.461 32.600 0.132 0.000 1.387 13 M HN 0.039 8.330 8.290 0.001 0.000 0.420 14 A N -1.121 121.733 122.820 0.057 0.000 1.968 14 A HA -0.241 nan 4.320 nan 0.000 0.217 14 A C 1.655 179.254 177.584 0.025 0.000 1.169 14 A CA 2.916 54.972 52.037 0.032 0.000 0.638 14 A CB -0.874 18.134 19.000 0.012 0.000 0.812 14 A HN -0.303 7.787 8.150 0.034 0.081 0.446 15 R N -0.760 119.761 120.500 0.035 0.000 2.092 15 R HA -0.314 nan 4.340 nan 0.000 0.231 15 R C 1.625 177.938 176.300 0.021 0.000 1.119 15 R CA 3.054 59.165 56.100 0.018 0.000 0.970 15 R CB 0.027 30.337 30.300 0.017 0.000 0.864 15 R HN -0.211 7.982 8.270 0.038 0.100 0.440 16 Y N 1.143 121.416 120.300 -0.045 0.000 2.128 16 Y HA -0.398 nan 4.550 nan 0.000 0.284 16 Y C 1.949 177.792 175.900 -0.095 0.000 1.154 16 Y CA 3.533 61.595 58.100 -0.064 0.000 1.149 16 Y CB -0.070 38.359 38.460 -0.051 0.000 0.976 16 Y HN -0.139 8.264 8.280 0.204 0.000 0.505 17 I N -2.952 117.546 120.570 -0.119 0.000 2.286 17 I HA -0.537 nan 4.170 nan 0.000 0.248 17 I C 2.273 178.269 176.117 -0.203 0.000 1.115 17 I CA 2.377 63.532 61.300 -0.242 0.000 1.392 17 I CB -1.379 36.529 38.000 -0.153 0.000 1.065 17 I HN -0.561 7.693 8.210 0.073 0.000 0.418 18 E N 0.222 120.345 120.200 -0.128 0.000 2.077 18 E HA -0.333 nan 4.350 nan 0.000 0.193 18 E C 2.936 179.460 176.600 -0.127 0.000 0.989 18 E CA 3.326 59.667 56.400 -0.098 0.000 0.800 18 E CB -0.271 29.393 29.700 -0.060 0.000 0.746 18 E HN -0.593 7.632 8.360 -0.090 0.082 0.452 19 L N -1.407 119.712 121.223 -0.173 0.000 2.093 19 L HA -0.304 nan 4.340 nan 0.000 0.208 19 L C 2.129 178.867 176.870 -0.220 0.000 1.085 19 L CA 3.081 57.812 54.840 -0.182 0.000 0.755 19 L CB -0.325 41.618 42.059 -0.193 0.000 0.904 19 L HN -0.056 8.067 8.230 -0.179 0.000 0.435 20 V N -0.681 119.039 119.914 -0.324 0.000 2.358 20 V HA -0.421 nan 4.120 nan 0.000 0.246 20 V C 2.198 178.210 176.094 -0.137 0.000 1.047 20 V CA 3.741 65.884 62.300 -0.261 0.000 1.035 20 V CB -0.848 30.767 31.823 -0.347 0.000 0.658 20 V HN -0.117 7.739 8.190 -0.424 0.080 0.452 21 D N -0.721 119.604 120.400 -0.126 0.000 2.117 21 D HA -0.174 nan 4.640 nan 0.000 0.197 21 D C 1.878 178.144 176.300 -0.057 0.000 0.987 21 D CA 2.734 56.692 54.000 -0.069 0.000 0.829 21 D CB 0.548 41.314 40.800 -0.057 0.000 0.961 21 D HN -0.160 8.113 8.370 -0.162 0.000 0.460 22 V N -8.099 111.775 119.914 -0.067 0.000 3.306 22 V HA 0.264 nan 4.120 nan 0.000 0.264 22 V C 1.248 177.312 176.094 -0.050 0.000 1.149 22 V CA -0.123 62.147 62.300 -0.051 0.000 1.143 22 V CB 0.112 31.905 31.823 -0.048 0.000 0.767 22 V HN -0.479 7.659 8.190 -0.087 0.000 0.476 23 G N 0.904 109.666 108.800 -0.063 0.000 2.182 23 G HA2 -0.345 nan 3.960 nan 0.000 0.248 23 G HA3 -0.345 nan 3.960 nan 0.000 0.248 23 G C -0.766 174.104 174.900 -0.050 0.000 1.042 23 G CA 0.182 45.252 45.100 -0.051 0.000 0.775 23 G HN -0.318 7.764 8.290 -0.082 0.159 0.501 24 D N 0.264 120.623 120.400 -0.069 0.000 2.453 24 D HA 0.178 nan 4.640 nan 0.000 0.223 24 D C 0.381 176.637 176.300 -0.073 0.000 1.183 24 D CA -1.302 52.663 54.000 -0.059 0.000 0.933 24 D CB -0.242 40.524 40.800 -0.058 0.000 1.038 24 D HN -0.468 7.850 8.370 -0.087 0.000 0.513 25 I N 6.014 126.556 120.570 -0.048 0.000 2.226 25 I HA -0.518 nan 4.170 nan 0.000 0.245 25 I C 1.148 177.241 176.117 -0.040 0.000 1.100 25 I CA 3.758 65.033 61.300 -0.042 0.000 1.374 25 I CB 0.225 38.233 38.000 0.012 0.000 1.057 25 I HN -0.397 7.795 8.210 -0.031 0.000 0.413 26 E N 0.217 120.405 120.200 -0.020 0.000 2.077 26 E HA -0.417 nan 4.350 nan 0.000 0.193 26 E C 1.976 178.568 176.600 -0.013 0.000 0.989 26 E CA 3.348 59.743 56.400 -0.008 0.000 0.800 26 E CB -0.257 29.441 29.700 -0.004 0.000 0.746 26 E HN 0.044 8.393 8.360 -0.018 0.000 0.452 27 A N -0.801 122.001 122.820 -0.029 0.000 1.902 27 A HA -0.234 nan 4.320 nan 0.000 0.217 27 A C 2.392 179.957 177.584 -0.032 0.000 1.181 27 A CA 2.954 54.974 52.037 -0.029 0.000 0.623 27 A CB -0.618 18.358 19.000 -0.041 0.000 0.818 27 A HN -0.235 8.200 8.150 -0.036 -0.307 0.443 28 I N -1.955 118.563 120.570 -0.087 0.000 2.179 28 I HA -0.527 nan 4.170 nan 0.000 0.242 28 I C 2.345 178.481 176.117 0.033 0.000 1.088 28 I CA 4.033 65.263 61.300 -0.116 0.000 1.357 28 I CB -0.056 37.699 38.000 -0.408 0.000 1.051 28 I HN -0.496 7.647 8.210 -0.111 0.000 0.409 29 V N -0.051 119.870 119.914 0.012 0.000 2.469 29 V HA -0.431 nan 4.120 nan 0.000 0.251 29 V C 2.712 178.906 176.094 0.166 0.000 1.064 29 V CA 3.936 66.310 62.300 0.124 0.000 1.066 29 V CB -1.347 30.513 31.823 0.061 0.000 0.667 29 V HN 0.057 8.213 8.190 -0.056 0.000 0.461 30 Q N -2.286 117.568 119.800 0.091 0.000 2.291 30 Q HA -0.243 nan 4.340 nan 0.000 0.205 30 Q C 1.908 177.958 176.000 0.082 0.000 0.970 30 Q CA 2.179 58.025 55.803 0.073 0.000 0.876 30 Q CB -0.471 28.289 28.738 0.037 0.000 0.935 30 Q HN -0.266 7.935 8.270 0.053 0.101 0.455 31 M N -2.786 116.864 119.600 0.084 0.000 2.562 31 M HA -0.238 nan 4.480 nan 0.000 0.257 31 M C -0.324 175.937 176.300 -0.065 0.000 1.099 31 M CA 2.190 57.497 55.300 0.012 0.000 1.099 31 M CB 0.848 33.433 32.600 -0.025 0.000 1.427 31 M HN -0.522 7.666 8.290 0.103 0.164 0.489 32 Y N -1.730 118.596 120.300 0.043 0.000 2.320 32 Y HA 0.051 nan 4.550 nan 0.000 0.324 32 Y C -1.416 174.500 175.900 0.027 0.000 1.190 32 Y CA -0.637 57.480 58.100 0.029 0.000 1.215 32 Y CB 1.119 39.598 38.460 0.032 0.000 1.221 32 Y HN -0.670 7.614 8.280 0.292 0.172 0.486 33 A N 1.605 124.541 122.820 0.194 0.000 2.332 33 A HA 0.037 nan 4.320 nan 0.000 0.258 33 A C 0.874 178.524 177.584 0.109 0.000 1.087 33 A CA -1.079 51.036 52.037 0.130 0.000 0.802 33 A CB 0.939 20.013 19.000 0.123 0.000 1.042 33 A HN 0.172 8.445 8.150 0.206 0.000 0.489 34 D N 0.428 120.868 120.400 0.067 0.000 2.178 34 D HA -0.302 nan 4.640 nan 0.000 0.201 34 D C -0.055 176.250 176.300 0.008 0.000 0.980 34 D CA 3.487 57.502 54.000 0.025 0.000 0.842 34 D CB 0.066 40.881 40.800 0.025 0.000 0.948 34 D HN 0.533 8.941 8.370 0.064 0.000 0.472 35 D N -5.899 114.565 120.400 0.108 0.000 2.427 35 D HA 0.034 nan 4.640 nan 0.000 0.224 35 D C -0.706 175.761 176.300 0.280 0.000 1.157 35 D CA -1.285 52.886 54.000 0.285 0.000 0.828 35 D CB -0.824 40.123 40.800 0.244 0.000 0.974 35 D HN -0.218 8.194 8.370 0.109 0.023 0.498 36 A N 0.569 123.478 122.820 0.148 0.000 2.406 36 A HA 0.159 nan 4.320 nan 0.000 0.243 36 A C -1.250 176.434 177.584 0.166 0.000 1.082 36 A CA 0.535 52.675 52.037 0.171 0.000 0.786 36 A CB 0.765 19.922 19.000 0.263 0.000 1.029 36 A HN -0.613 7.414 8.150 0.081 0.171 0.495 37 T N -4.226 110.407 114.554 0.131 0.000 2.893 37 T HA 0.684 nan 4.350 nan 0.000 0.293 37 T C -1.626 173.075 174.700 0.002 0.000 1.027 37 T CA -1.837 60.304 62.100 0.069 0.000 0.988 37 T CB 2.489 71.397 68.868 0.066 0.000 1.043 37 T HN -0.176 8.143 8.240 0.132 0.000 0.461 38 V N 2.405 122.256 119.914 -0.106 0.000 2.540 38 V HA 0.621 nan 4.120 nan 0.000 0.302 38 V C -1.880 174.093 176.094 -0.202 0.000 1.035 38 V CA -0.804 61.389 62.300 -0.178 0.000 0.873 38 V CB 2.884 34.454 31.823 -0.421 0.000 0.992 38 V HN 0.688 8.802 8.190 -0.126 0.000 0.428 39 E N 7.968 128.092 120.200 -0.128 0.000 2.207 39 E HA 0.367 nan 4.350 nan 0.000 0.250 39 E C -2.726 173.818 176.600 -0.094 0.000 0.890 39 E CA -1.475 54.855 56.400 -0.116 0.000 0.749 39 E CB 2.017 31.706 29.700 -0.019 0.000 1.193 39 E HN 0.512 8.833 8.360 -0.066 0.000 0.423 40 D N 4.267 124.586 120.400 -0.136 0.000 2.616 40 D HA 0.238 nan 4.640 nan 0.000 0.238 40 D C -2.487 173.843 176.300 0.049 0.000 1.354 40 D CA -2.885 51.132 54.000 0.029 0.000 0.970 40 D CB 1.888 42.770 40.800 0.136 0.000 1.369 40 D HN 0.047 8.295 8.370 -0.203 0.000 0.585 41 P HA 0.396 nan 4.420 nan 0.000 0.276 41 P C -1.286 175.824 177.300 -0.318 0.000 1.244 41 P CA -0.802 62.039 63.100 -0.432 0.000 0.801 41 P CB 1.058 32.024 31.700 -1.223 0.000 1.006 42 F N 2.117 121.781 119.950 -0.477 0.000 2.608 42 F HA -0.374 nan 4.527 nan 0.000 0.380 42 F C 0.183 175.771 175.800 -0.353 0.000 1.083 42 F CA 1.945 59.663 58.000 -0.470 0.000 1.266 42 F CB 0.445 38.934 39.000 -0.852 0.000 1.076 42 F HN 0.347 8.395 8.300 -0.265 0.093 0.574 43 G N 6.832 115.087 108.800 -0.909 0.000 2.316 43 G HA2 -0.237 nan 3.960 nan 0.000 0.203 43 G HA3 -0.237 nan 3.960 nan 0.000 0.203 43 G C -0.358 174.294 174.900 -0.414 0.000 0.999 43 G CA -0.318 44.404 45.100 -0.629 0.000 0.649 43 G HN 0.424 8.054 8.290 -1.101 0.000 0.489 44 Q N 1.732 121.318 119.800 -0.357 0.000 2.260 44 Q HA 0.342 nan 4.340 nan 0.000 0.238 44 Q C -2.178 173.687 176.000 -0.225 0.000 0.948 44 Q CA -2.808 52.848 55.803 -0.244 0.000 0.895 44 Q CB -0.149 28.470 28.738 -0.197 0.000 1.218 44 Q HN -0.388 7.579 8.270 -0.384 0.072 0.470 45 P HA 0.168 nan 4.420 nan 0.000 0.268 45 P C -2.121 175.099 177.300 -0.134 0.000 1.204 45 P CA -0.817 62.200 63.100 -0.137 0.000 0.768 45 P CB -0.140 31.501 31.700 -0.099 0.000 0.842 46 P HA 0.120 nan 4.420 nan 0.000 0.275 46 P C -1.235 176.014 177.300 -0.086 0.000 1.227 46 P CA -0.494 62.540 63.100 -0.110 0.000 0.781 46 P CB 0.930 32.583 31.700 -0.079 0.000 0.906 47 I N -2.415 118.084 120.570 -0.118 0.000 2.488 47 I HA 0.421 nan 4.170 nan 0.000 0.299 47 I C -1.623 174.482 176.117 -0.021 0.000 0.984 47 I CA -1.556 59.691 61.300 -0.087 0.000 1.250 47 I CB 2.032 39.938 38.000 -0.157 0.000 1.389 47 I HN 0.492 8.597 8.210 -0.175 0.000 0.488 48 H N 5.340 124.357 119.070 -0.089 0.000 2.895 48 H HA 0.511 nan 4.556 nan 0.000 0.373 48 H C -0.762 174.537 175.328 -0.049 0.000 1.174 48 H CA -0.659 55.350 56.048 -0.066 0.000 1.144 48 H CB 3.474 33.209 29.762 -0.044 0.000 1.793 48 H HN -0.168 8.389 8.280 0.052 -0.246 0.551 49 G N 4.780 113.021 108.800 -0.933 0.000 2.721 49 G HA2 -0.334 nan 3.960 nan 0.000 0.686 49 G HA3 -0.334 nan 3.960 nan 0.000 0.686 49 G C -0.083 174.654 174.900 -0.271 0.000 1.236 49 G CA -0.311 44.417 45.100 -0.620 0.000 0.786 49 G HN -0.129 7.612 8.290 -0.915 0.000 0.616 50 R N 1.972 122.367 120.500 -0.174 0.000 2.096 50 R HA -0.503 nan 4.340 nan 0.000 0.240 50 R C 2.005 178.275 176.300 -0.049 0.000 1.139 50 R CA 2.654 58.704 56.100 -0.082 0.000 0.952 50 R CB -0.376 29.901 30.300 -0.038 0.000 0.854 50 R HN 0.611 8.774 8.270 -0.180 0.000 0.436 51 E N -1.038 119.135 120.200 -0.045 0.000 2.058 51 E HA -0.317 nan 4.350 nan 0.000 0.194 51 E C 2.370 178.966 176.600 -0.006 0.000 0.997 51 E CA 3.411 59.801 56.400 -0.016 0.000 0.801 51 E CB -0.653 29.039 29.700 -0.013 0.000 0.746 51 E HN 0.430 8.754 8.360 -0.061 0.000 0.450 52 Q N -1.322 118.461 119.800 -0.029 0.000 2.119 52 Q HA -0.243 nan 4.340 nan 0.000 0.201 52 Q C 2.903 178.907 176.000 0.007 0.000 0.972 52 Q CA 2.821 58.616 55.803 -0.013 0.000 0.847 52 Q CB -0.076 28.640 28.738 -0.037 0.000 0.903 52 Q HN -0.383 7.853 8.270 -0.057 0.000 0.433 53 I N -0.329 120.219 120.570 -0.038 0.000 2.315 53 I HA -0.469 nan 4.170 nan 0.000 0.248 53 I C 1.508 177.744 176.117 0.198 0.000 1.117 53 I CA 3.476 64.770 61.300 -0.009 0.000 1.404 53 I CB -0.321 37.554 38.000 -0.209 0.000 1.071 53 I HN 0.073 8.233 8.210 -0.083 0.000 0.419 54 A N -0.647 122.249 122.820 0.127 0.000 1.898 54 A HA -0.307 nan 4.320 nan 0.000 0.216 54 A C 1.651 179.326 177.584 0.151 0.000 1.181 54 A CA 3.201 55.331 52.037 0.156 0.000 0.620 54 A CB -1.040 18.005 19.000 0.076 0.000 0.819 54 A HN 0.435 8.514 8.150 0.052 0.103 0.442 55 A N -0.815 122.067 122.820 0.103 0.000 1.902 55 A HA -0.281 nan 4.320 nan 0.000 0.217 55 A C 1.539 179.170 177.584 0.078 0.000 1.181 55 A CA 2.887 54.967 52.037 0.073 0.000 0.623 55 A CB -0.814 18.218 19.000 0.054 0.000 0.818 55 A HN -0.140 8.058 8.150 0.081 0.000 0.443 56 F N -0.007 119.908 119.950 -0.058 0.000 2.065 56 F HA -0.487 nan 4.527 nan 0.000 0.298 56 F C 1.462 177.155 175.800 -0.179 0.000 1.112 56 F CA 3.888 61.797 58.000 -0.152 0.000 1.212 56 F CB 0.031 38.873 39.000 -0.263 0.000 0.975 56 F HN -0.196 8.237 8.300 0.221 0.000 0.476 57 Y N -2.686 117.570 120.300 -0.072 0.000 2.242 57 Y HA -0.426 nan 4.550 nan 0.000 0.291 57 Y C 2.177 177.986 175.900 -0.152 0.000 1.137 57 Y CA 4.260 62.258 58.100 -0.169 0.000 1.181 57 Y CB -0.414 38.062 38.460 0.027 0.000 0.989 57 Y HN -0.504 7.931 8.280 0.259 0.000 0.527 58 R N -0.848 119.684 120.500 0.054 0.000 2.081 58 R HA -0.411 nan 4.340 nan 0.000 0.235 58 R C 1.774 178.044 176.300 -0.051 0.000 1.131 58 R CA 3.270 59.377 56.100 0.011 0.000 0.960 58 R CB -0.223 30.091 30.300 0.024 0.000 0.856 58 R HN -0.170 8.159 8.270 0.098 0.000 0.436 59 Q N -2.736 117.006 119.800 -0.096 0.000 2.079 59 Q HA -0.130 nan 4.340 nan 0.000 0.200 59 Q C 2.173 178.066 176.000 -0.179 0.000 0.974 59 Q CA 2.212 57.942 55.803 -0.121 0.000 0.840 59 Q CB 0.033 28.700 28.738 -0.118 0.000 0.898 59 Q HN -0.146 8.070 8.270 -0.091 0.000 0.430 60 G N -2.466 106.152 108.800 -0.303 0.000 2.408 60 G HA2 -0.062 nan 3.960 nan 0.000 0.215 60 G HA3 -0.062 nan 3.960 nan 0.000 0.215 60 G C -0.152 174.640 174.900 -0.180 0.000 1.156 60 G CA 0.342 45.255 45.100 -0.313 0.000 0.793 60 G HN -0.262 7.791 8.290 -0.395 0.000 0.535 61 L N -1.927 119.225 121.223 -0.119 0.000 2.416 61 L HA 0.041 nan 4.340 nan 0.000 0.263 61 L C 0.542 177.386 176.870 -0.044 0.000 1.065 61 L CA -0.015 54.791 54.840 -0.057 0.000 0.798 61 L CB 0.631 42.684 42.059 -0.009 0.000 1.267 61 L HN -0.167 7.886 8.230 -0.121 0.104 0.467 62 G N -1.377 107.404 108.800 -0.031 0.000 2.376 62 G HA2 -0.324 nan 3.960 nan 0.000 0.208 62 G HA3 -0.324 nan 3.960 nan 0.000 0.208 62 G C 0.023 174.913 174.900 -0.018 0.000 1.032 62 G CA -0.002 45.084 45.100 -0.022 0.000 0.641 62 G HN 0.259 8.528 8.290 -0.035 0.000 0.503 63 G N 3.543 112.332 108.800 -0.018 0.000 2.961 63 G HA2 -0.137 nan 3.960 nan 0.000 0.150 63 G HA3 -0.137 nan 3.960 nan 0.000 0.150 63 G C 0.856 175.752 174.900 -0.007 0.000 1.864 63 G CA -0.172 44.922 45.100 -0.010 0.000 0.992 63 G HN 0.150 8.427 8.290 -0.023 0.000 0.458 64 G N -0.110 108.689 108.800 -0.001 0.000 3.084 64 G HA2 -0.187 nan 3.960 nan 0.000 0.254 64 G HA3 -0.187 nan 3.960 nan 0.000 0.254 64 G C -1.263 173.637 174.900 -0.001 0.000 0.834 64 G CA -0.143 44.960 45.100 0.006 0.000 1.999 64 G HN -0.039 8.252 8.290 0.002 0.000 0.611 65 K N -0.168 120.228 120.400 -0.008 0.000 5.946 65 K HA -0.464 nan 4.320 nan 0.000 0.541 65 K C -1.096 175.496 176.600 -0.013 0.000 1.298 65 K CA 0.370 56.653 56.287 -0.008 0.000 1.487 65 K CB -1.447 31.052 32.500 -0.001 0.000 1.783 65 K HN 0.389 8.331 8.250 -0.010 0.302 0.380 66 V N -0.170 119.732 119.914 -0.020 0.000 2.427 66 V HA 0.372 nan 4.120 nan 0.000 0.286 66 V C -0.451 175.634 176.094 -0.015 0.000 1.034 66 V CA -1.150 61.137 62.300 -0.022 0.000 0.893 66 V CB 1.472 33.277 31.823 -0.031 0.000 0.982 66 V HN 0.060 8.237 8.190 -0.021 0.000 0.452 67 R N 4.444 124.941 120.500 -0.005 0.000 2.628 67 R HA 0.644 nan 4.340 nan 0.000 0.288 67 R C -2.266 174.049 176.300 0.025 0.000 0.980 67 R CA -2.259 53.842 56.100 0.002 0.000 0.891 67 R CB 2.861 33.163 30.300 0.003 0.000 1.188 67 R HN 0.657 8.924 8.270 -0.004 0.000 0.450 68 A N 2.395 125.232 122.820 0.028 0.000 2.386 68 A HA 0.877 nan 4.320 nan 0.000 0.311 68 A C -1.349 176.275 177.584 0.066 0.000 1.068 68 A CA -1.413 50.674 52.037 0.083 0.000 0.743 68 A CB 2.816 21.860 19.000 0.073 0.000 1.258 68 A HN -0.008 8.392 8.150 0.002 -0.248 0.429 69 C N -0.131 119.245 119.300 0.127 0.000 2.701 69 C HA 0.398 nan 4.460 nan 0.000 0.336 69 C C -0.862 174.223 174.990 0.158 0.000 1.123 69 C CA -1.985 57.091 59.018 0.097 0.000 1.326 69 C CB 2.064 29.845 27.740 0.068 0.000 1.833 69 C HN 0.512 8.863 8.230 0.202 0.000 0.473 70 L N 2.403 123.696 121.223 0.117 0.000 2.499 70 L HA -0.100 nan 4.340 nan 0.000 0.273 70 L C 0.800 177.745 176.870 0.125 0.000 1.195 70 L CA 1.416 56.344 54.840 0.147 0.000 0.882 70 L CB 0.603 42.714 42.059 0.087 0.000 1.133 70 L HN 0.432 8.703 8.230 0.069 0.000 0.483 71 T N -0.282 114.356 114.554 0.140 0.000 3.054 71 T HA 0.264 nan 4.350 nan 0.000 0.255 71 T C 0.258 175.000 174.700 0.069 0.000 1.035 71 T CA -0.604 61.550 62.100 0.089 0.000 0.941 71 T CB 0.430 69.344 68.868 0.076 0.000 1.026 71 T HN 0.380 8.625 8.240 0.188 0.109 0.533 72 G N 1.564 110.410 108.800 0.078 0.000 2.559 72 G HA2 0.295 nan 3.960 nan 0.000 0.291 72 G HA3 0.295 nan 3.960 nan 0.000 0.291 72 G C -3.301 171.633 174.900 0.057 0.000 1.424 72 G CA -0.749 44.386 45.100 0.057 0.000 0.786 72 G HN -0.686 7.610 8.290 0.102 0.055 0.485 73 P HA -0.013 nan 4.420 nan 0.000 0.269 73 P C -1.168 176.155 177.300 0.038 0.000 1.209 73 P CA -0.197 62.922 63.100 0.032 0.000 0.776 73 P CB 0.469 32.180 31.700 0.018 0.000 0.876 74 V N 1.590 121.525 119.914 0.034 0.000 2.555 74 V HA 0.089 nan 4.120 nan 0.000 0.286 74 V C 0.296 176.400 176.094 0.017 0.000 1.044 74 V CA 0.331 62.654 62.300 0.038 0.000 1.026 74 V CB 0.023 31.866 31.823 0.034 0.000 0.981 74 V HN 0.199 8.405 8.190 0.026 0.000 0.480 75 R N 7.435 127.945 120.500 0.017 0.000 2.202 75 R HA 0.292 nan 4.340 nan 0.000 0.334 75 R C -1.742 174.548 176.300 -0.016 0.000 1.036 75 R CA -1.576 54.520 56.100 -0.007 0.000 0.878 75 R CB 0.774 31.068 30.300 -0.009 0.000 1.067 75 R HN 0.908 9.198 8.270 0.033 0.000 0.457 76 A N 5.007 127.798 122.820 -0.047 0.000 2.355 76 A HA 0.743 nan 4.320 nan 0.000 0.324 76 A C -1.171 176.330 177.584 -0.138 0.000 1.117 76 A CA -1.530 50.468 52.037 -0.065 0.000 0.785 76 A CB 2.030 20.989 19.000 -0.069 0.000 1.254 76 A HN 0.157 8.272 8.150 -0.059 0.000 0.453 77 S N 1.914 117.539 115.700 -0.125 0.000 2.768 77 S HA 0.352 nan 4.470 nan 0.000 0.300 77 S C -0.012 174.449 174.600 -0.231 0.000 1.122 77 S CA -0.953 57.131 58.200 -0.195 0.000 0.995 77 S CB 2.011 65.167 63.200 -0.073 0.000 1.195 77 S HN 0.655 8.928 8.310 -0.062 0.000 0.547 78 H N -2.094 116.978 119.070 0.003 0.000 2.539 78 H HA 0.118 nan 4.556 nan 0.000 0.269 78 H C -0.065 175.264 175.328 0.002 0.000 0.980 78 H CA 1.054 57.101 56.048 -0.002 0.000 1.152 78 H CB -0.131 29.628 29.762 -0.005 0.000 1.407 78 H HN 0.371 8.593 8.280 -0.096 0.000 0.564 79 N N -1.478 117.279 118.700 0.095 0.000 2.321 79 N HA 0.074 nan 4.740 nan 0.000 0.242 79 N C -0.064 175.487 175.510 0.067 0.000 1.141 79 N CA -0.398 52.694 53.050 0.071 0.000 0.864 79 N CB -0.126 38.395 38.487 0.057 0.000 1.100 79 N HN -0.800 7.549 8.380 0.059 0.066 0.510 80 G N -1.294 107.547 108.800 0.069 0.000 2.198 80 G HA2 -0.424 nan 3.960 nan 0.000 0.257 80 G HA3 -0.424 nan 3.960 nan 0.000 0.257 80 G C -1.206 173.812 174.900 0.197 0.000 1.042 80 G CA 0.615 45.779 45.100 0.106 0.000 0.791 80 G HN 0.006 8.252 8.290 0.057 0.078 0.502 81 C N -1.647 117.732 119.300 0.132 0.000 2.707 81 C HA 1.025 nan 4.460 nan 0.000 0.313 81 C C -1.370 173.684 174.990 0.107 0.000 1.209 81 C CA -1.694 57.405 59.018 0.135 0.000 1.635 81 C CB 3.616 31.393 27.740 0.061 0.000 2.206 81 C HN -0.653 7.621 8.230 0.073 0.000 0.485 82 G N -0.911 107.959 108.800 0.118 0.000 2.660 82 G HA2 0.780 nan 3.960 nan 0.000 0.290 82 G HA3 0.780 nan 3.960 nan 0.000 0.290 82 G C -3.586 171.352 174.900 0.064 0.000 1.432 82 G CA -0.220 44.931 45.100 0.084 0.000 0.807 82 G HN 0.549 8.908 8.290 0.115 0.000 0.485 83 A N -1.237 121.614 122.820 0.052 0.000 2.520 83 A HA 1.127 nan 4.320 nan 0.000 0.298 83 A C -2.604 175.030 177.584 0.082 0.000 1.051 83 A CA -0.781 51.291 52.037 0.059 0.000 0.690 83 A CB 3.180 22.189 19.000 0.014 0.000 1.281 83 A HN 0.754 8.829 8.150 0.043 0.100 0.402 84 M N -1.774 117.910 119.600 0.140 0.000 2.470 84 M HA 0.763 nan 4.480 nan 0.000 0.285 84 M C -3.345 173.126 176.300 0.286 0.000 1.213 84 M CA -2.610 52.798 55.300 0.181 0.000 0.901 84 M CB 3.065 35.770 32.600 0.175 0.000 1.718 84 M HN 0.536 8.928 8.290 0.171 0.000 0.469 85 P HA 0.881 nan 4.420 nan 0.000 0.298 85 P C -1.854 175.645 177.300 0.333 0.000 1.314 85 P CA -0.927 62.294 63.100 0.201 0.000 0.854 85 P CB 0.503 32.262 31.700 0.098 0.000 1.019 86 F N -1.966 118.024 119.950 0.067 0.000 2.713 86 F HA 0.719 nan 4.527 nan 0.000 0.311 86 F C -3.171 172.651 175.800 0.037 0.000 1.141 86 F CA -1.492 56.542 58.000 0.056 0.000 0.939 86 F CB 2.976 42.023 39.000 0.078 0.000 1.325 86 F HN 0.733 8.933 8.300 -0.166 0.000 0.453 87 R N -0.585 120.004 120.500 0.148 0.000 2.589 87 R HA 0.807 nan 4.340 nan 0.000 0.293 87 R C -2.026 174.338 176.300 0.106 0.000 0.963 87 R CA -1.810 54.302 56.100 0.020 0.000 0.905 87 R CB 3.478 33.790 30.300 0.021 0.000 1.144 87 R HN 0.390 8.815 8.270 0.259 0.000 0.459 88 V N 5.393 125.312 119.914 0.008 0.000 2.495 88 V HA 0.627 nan 4.120 nan 0.000 0.298 88 V C -1.705 174.374 176.094 -0.024 0.000 1.031 88 V CA -1.120 61.197 62.300 0.029 0.000 0.871 88 V CB 2.459 34.278 31.823 -0.007 0.000 0.988 88 V HN 0.743 8.882 8.190 -0.086 0.000 0.432 89 E N 5.892 126.088 120.200 -0.006 0.000 2.199 89 E HA 0.804 nan 4.350 nan 0.000 0.265 89 E C -1.605 174.984 176.600 -0.018 0.000 0.882 89 E CA -1.285 55.108 56.400 -0.013 0.000 0.759 89 E CB 2.529 32.231 29.700 0.002 0.000 1.148 89 E HN 0.674 9.040 8.360 0.011 0.000 0.412 90 M N -0.462 119.125 119.600 -0.023 0.000 3.223 90 M HA 0.559 nan 4.480 nan 0.000 0.282 90 M C -2.540 173.767 176.300 0.012 0.000 1.346 90 M CA -1.417 53.870 55.300 -0.021 0.000 0.789 90 M CB 4.063 36.628 32.600 -0.059 0.000 1.724 90 M HN 0.275 8.553 8.290 -0.020 0.000 0.447 91 V N -1.545 118.385 119.914 0.027 0.000 2.914 91 V HA 0.623 nan 4.120 nan 0.000 0.314 91 V C -1.385 174.806 176.094 0.161 0.000 1.084 91 V CA -1.032 61.318 62.300 0.084 0.000 0.963 91 V CB 2.470 34.331 31.823 0.064 0.000 1.025 91 V HN 0.009 8.202 8.190 0.004 0.000 0.432 92 W N 6.107 127.397 121.300 -0.016 0.000 2.631 92 W HA 0.305 nan 4.660 nan 0.000 0.321 92 W C -1.211 175.303 176.519 -0.008 0.000 1.004 92 W CA -1.912 55.426 57.345 -0.012 0.000 1.291 92 W CB 1.772 31.226 29.460 -0.009 0.000 1.300 92 W HN 1.025 9.248 8.180 0.263 0.115 0.422 93 N N 7.828 126.687 118.700 0.265 0.000 2.725 93 N HA -0.413 nan 4.740 nan 0.000 0.251 93 N C 0.078 175.609 175.510 0.035 0.000 1.031 93 N CA 0.769 53.863 53.050 0.074 0.000 0.720 93 N CB -1.071 37.373 38.487 -0.072 0.000 0.930 93 N HN 0.465 9.067 8.380 0.371 0.000 0.543 94 G N -6.739 102.099 108.800 0.063 0.000 2.205 94 G HA2 -0.383 nan 3.960 nan 0.000 0.261 94 G HA3 -0.383 nan 3.960 nan 0.000 0.261 94 G C -0.909 174.013 174.900 0.037 0.000 0.980 94 G CA 0.155 45.278 45.100 0.038 0.000 0.632 94 G HN 0.003 8.349 8.290 0.093 0.000 0.533 95 Q N 1.740 121.570 119.800 0.051 0.000 2.278 95 Q HA 0.490 nan 4.340 nan 0.000 0.257 95 Q C -2.196 173.854 176.000 0.083 0.000 0.928 95 Q CA -2.977 52.855 55.803 0.047 0.000 0.932 95 Q CB 0.866 29.614 28.738 0.017 0.000 1.221 95 Q HN -0.255 7.847 8.270 0.064 0.206 0.434 96 P HA 0.171 nan 4.420 nan 0.000 0.271 96 P C -1.725 175.614 177.300 0.066 0.000 1.216 96 P CA 0.372 63.504 63.100 0.053 0.000 0.771 96 P CB 0.479 32.198 31.700 0.032 0.000 0.864 97 C N 2.506 121.841 119.300 0.059 0.000 3.154 97 C HA 0.938 nan 4.460 nan 0.000 0.312 97 C C -1.783 173.213 174.990 0.009 0.000 1.349 97 C CA -1.831 57.220 59.018 0.055 0.000 1.518 97 C CB 4.557 32.347 27.740 0.083 0.000 1.934 97 C HN 0.728 8.984 8.230 0.044 0.000 0.462 98 A N -0.569 122.246 122.820 -0.009 0.000 2.549 98 A HA 0.963 nan 4.320 nan 0.000 0.297 98 A C -3.397 174.142 177.584 -0.074 0.000 1.061 98 A CA -0.764 51.250 52.037 -0.038 0.000 0.690 98 A CB 3.449 22.438 19.000 -0.018 0.000 1.287 98 A HN 0.894 8.947 8.150 0.005 0.101 0.402 99 L N 0.092 121.239 121.223 -0.127 0.000 2.464 99 L HA 0.606 nan 4.340 nan 0.000 0.266 99 L C -2.529 174.217 176.870 -0.207 0.000 0.965 99 L CA -0.453 54.270 54.840 -0.195 0.000 0.833 99 L CB 4.390 46.218 42.059 -0.384 0.000 1.296 99 L HN 0.383 8.543 8.230 -0.117 0.000 0.405 100 D N 7.022 127.330 120.400 -0.153 0.000 2.249 100 D HA 0.580 nan 4.640 nan 0.000 0.246 100 D C -0.624 175.545 176.300 -0.217 0.000 1.114 100 D CA 0.108 54.008 54.000 -0.166 0.000 0.854 100 D CB 1.206 41.966 40.800 -0.068 0.000 1.132 100 D HN -0.284 8.030 8.370 -0.094 0.000 0.461 101 V N 2.975 122.618 119.914 -0.453 0.000 3.040 101 V HA 0.559 nan 4.120 nan 0.000 0.312 101 V C -1.703 174.157 176.094 -0.390 0.000 1.115 101 V CA -1.939 60.085 62.300 -0.460 0.000 0.998 101 V CB 4.375 35.670 31.823 -0.879 0.000 1.042 101 V HN 0.930 8.769 8.190 -0.586 0.000 0.433 102 I N 1.370 121.938 120.570 -0.005 0.000 2.478 102 I HA 0.468 nan 4.170 nan 0.000 0.287 102 I C -2.107 174.220 176.117 0.351 0.000 1.042 102 I CA -0.907 60.489 61.300 0.160 0.000 1.067 102 I CB 3.188 41.247 38.000 0.098 0.000 1.233 102 I HN -0.059 8.238 8.210 0.145 0.000 0.431 103 D N 7.961 128.631 120.400 0.450 0.000 2.185 103 D HA 0.654 nan 4.640 nan 0.000 0.247 103 D C -1.803 174.628 176.300 0.219 0.000 1.027 103 D CA -1.173 53.053 54.000 0.377 0.000 0.861 103 D CB 2.416 43.441 40.800 0.375 0.000 1.202 103 D HN -0.026 8.650 8.370 0.510 0.000 0.453 104 V N 3.153 123.169 119.914 0.171 0.000 2.448 104 V HA 0.681 nan 4.120 nan 0.000 0.295 104 V C -1.437 174.660 176.094 0.006 0.000 1.025 104 V CA -0.919 61.433 62.300 0.087 0.000 0.859 104 V CB 2.027 33.913 31.823 0.105 0.000 0.988 104 V HN 0.639 8.947 8.190 0.198 0.000 0.431 105 M N 6.713 126.282 119.600 -0.051 0.000 2.464 105 M HA 0.682 nan 4.480 nan 0.000 0.308 105 M C -2.400 173.780 176.300 -0.199 0.000 1.127 105 M CA -0.680 54.491 55.300 -0.216 0.000 0.913 105 M CB 5.027 37.368 32.600 -0.432 0.000 1.689 105 M HN 0.636 8.925 8.290 -0.001 0.000 0.445 106 R N 1.166 121.500 120.500 -0.277 0.000 2.393 106 R HA 0.725 nan 4.340 nan 0.000 0.315 106 R C -1.733 174.407 176.300 -0.266 0.000 0.952 106 R CA -1.168 54.851 56.100 -0.134 0.000 0.842 106 R CB 2.991 33.261 30.300 -0.050 0.000 1.163 106 R HN 0.346 8.425 8.270 -0.318 0.000 0.450 107 F N 7.231 127.165 119.950 -0.027 0.000 2.425 107 F HA 0.528 nan 4.527 nan 0.000 0.331 107 F C -0.100 175.695 175.800 -0.008 0.000 1.085 107 F CA -1.037 56.947 58.000 -0.027 0.000 1.028 107 F CB 1.586 40.564 39.000 -0.037 0.000 1.177 107 F HN 0.558 9.058 8.300 0.333 0.000 0.487 108 D N 1.518 122.025 120.400 0.179 0.000 2.478 108 D HA 0.079 nan 4.640 nan 0.000 0.269 108 D C 0.375 176.707 176.300 0.052 0.000 1.232 108 D CA -1.406 52.657 54.000 0.105 0.000 1.059 108 D CB 0.390 41.262 40.800 0.120 0.000 1.104 108 D HN 0.765 9.252 8.370 0.194 0.000 0.566 109 E N -3.164 116.990 120.200 -0.076 0.000 2.461 109 E HA -0.211 nan 4.350 nan 0.000 0.196 109 E C -0.471 175.899 176.600 -0.383 0.000 1.129 109 E CA 1.537 57.804 56.400 -0.221 0.000 0.902 109 E CB -1.673 27.853 29.700 -0.290 0.000 0.963 109 E HN 0.606 8.929 8.360 -0.063 0.000 0.503 110 H N -2.001 117.101 119.070 0.053 0.000 3.230 110 H HA 0.159 nan 4.556 nan 0.000 0.259 110 H C -0.533 174.825 175.328 0.049 0.000 1.195 110 H CA -0.967 55.107 56.048 0.044 0.000 1.112 110 H CB 1.003 30.792 29.762 0.044 0.000 1.638 110 H HN -0.539 7.897 8.280 0.062 -0.118 0.624 111 G N -1.027 107.859 108.800 0.143 0.000 2.148 111 G HA2 -0.443 nan 3.960 nan 0.000 0.254 111 G HA3 -0.443 nan 3.960 nan 0.000 0.254 111 G C -0.487 174.552 174.900 0.232 0.000 0.981 111 G CA 0.629 45.796 45.100 0.112 0.000 0.670 111 G HN -0.158 8.199 8.290 0.112 0.000 0.528 112 R N -1.493 119.162 120.500 0.258 0.000 2.598 112 R HA 0.343 nan 4.340 nan 0.000 0.279 112 R C -0.742 175.628 176.300 0.116 0.000 0.984 112 R CA -2.041 54.176 56.100 0.194 0.000 0.999 112 R CB 2.030 32.408 30.300 0.129 0.000 1.114 112 R HN -0.335 8.346 8.270 0.241 -0.267 0.493 113 I N 1.819 122.286 120.570 -0.172 0.000 2.436 113 I HA -0.233 nan 4.170 nan 0.000 0.289 113 I C -0.158 175.848 176.117 -0.185 0.000 1.083 113 I CA 1.429 62.414 61.300 -0.526 0.000 1.372 113 I CB -0.876 36.569 38.000 -0.925 0.000 1.408 113 I HN 0.560 8.659 8.210 -0.186 0.000 0.516 114 Q N 8.657 128.373 119.800 -0.141 0.000 2.297 114 Q HA 0.044 nan 4.340 nan 0.000 0.203 114 Q C -0.701 175.317 176.000 0.030 0.000 0.931 114 Q CA 1.786 57.593 55.803 0.006 0.000 0.885 114 Q CB 2.332 31.081 28.738 0.018 0.000 0.991 114 Q HN 0.779 8.899 8.270 -0.250 0.000 0.498 115 T N -6.894 107.633 114.554 -0.046 0.000 2.956 115 T HA 0.574 nan 4.350 nan 0.000 0.312 115 T C -2.421 172.251 174.700 -0.048 0.000 1.151 115 T CA -1.397 60.703 62.100 -0.000 0.000 1.024 115 T CB 2.900 71.771 68.868 0.004 0.000 1.140 115 T HN -0.534 7.613 8.240 -0.155 0.000 0.473 116 M N 3.526 123.142 119.600 0.027 0.000 2.393 116 M HA 0.651 nan 4.480 nan 0.000 0.299 116 M C -2.595 173.729 176.300 0.039 0.000 1.103 116 M CA -1.394 53.913 55.300 0.011 0.000 0.910 116 M CB 3.845 36.499 32.600 0.091 0.000 1.659 116 M HN 0.434 8.762 8.290 0.062 0.000 0.445 117 Q N 4.039 123.869 119.800 0.050 0.000 2.304 117 Q HA 0.703 nan 4.340 nan 0.000 0.270 117 Q C -2.258 173.782 176.000 0.067 0.000 1.035 117 Q CA -1.131 54.696 55.803 0.039 0.000 0.781 117 Q CB 4.377 33.108 28.738 -0.011 0.000 1.261 117 Q HN 0.578 8.877 8.270 0.048 0.000 0.444 118 A N 3.320 126.181 122.820 0.069 0.000 2.287 118 A HA 0.765 nan 4.320 nan 0.000 0.317 118 A C -2.154 175.479 177.584 0.083 0.000 1.220 118 A CA -1.520 50.660 52.037 0.239 0.000 0.835 118 A CB 2.149 21.420 19.000 0.452 0.000 1.180 118 A HN 0.956 9.130 8.150 0.039 0.000 0.500 119 Y N 3.785 124.213 120.300 0.213 0.000 2.341 119 Y HA 0.416 nan 4.550 nan 0.000 0.340 119 Y C -1.430 174.628 175.900 0.262 0.000 0.997 119 Y CA -0.296 57.883 58.100 0.132 0.000 1.149 119 Y CB 0.844 39.327 38.460 0.039 0.000 1.171 119 Y HN 0.759 9.348 8.280 0.515 0.000 0.494 120 W N 0.428 121.803 121.300 0.126 0.000 3.235 120 W HA 0.060 nan 4.660 nan 0.000 0.318 120 W C -2.877 173.672 176.519 0.049 0.000 1.124 120 W CA -0.359 57.024 57.345 0.062 0.000 1.110 120 W CB 1.804 31.269 29.460 0.009 0.000 1.415 120 W HN -0.063 8.072 8.180 -0.075 0.000 0.563 121 S N -1.853 114.031 115.700 0.307 0.000 2.757 121 S HA 0.202 nan 4.470 nan 0.000 0.285 121 S C -0.178 174.611 174.600 0.316 0.000 1.196 121 S CA -1.128 57.137 58.200 0.108 0.000 0.856 121 S CB 1.961 65.154 63.200 -0.012 0.000 1.212 121 S HN -0.194 8.556 8.310 0.421 -0.188 0.516 122 E N 0.526 120.846 120.200 0.199 0.000 2.331 122 E HA -0.172 nan 4.350 nan 0.000 0.199 122 E C 1.811 178.496 176.600 0.142 0.000 1.008 122 E CA 2.980 59.492 56.400 0.187 0.000 0.843 122 E CB -0.752 29.029 29.700 0.134 0.000 0.761 122 E HN 0.633 9.060 8.360 0.111 0.000 0.507 123 V N -5.791 114.196 119.914 0.121 0.000 2.913 123 V HA -0.194 nan 4.120 nan 0.000 0.260 123 V C 0.797 176.948 176.094 0.095 0.000 1.098 123 V CA 2.511 64.866 62.300 0.092 0.000 1.121 123 V CB -0.992 30.875 31.823 0.073 0.000 0.714 123 V HN -0.547 7.671 8.190 0.118 0.042 0.487 124 N N -1.064 117.715 118.700 0.132 0.000 2.236 124 N HA 0.153 nan 4.740 nan 0.000 0.196 124 N C -2.033 173.518 175.510 0.068 0.000 1.114 124 N CA 0.730 53.842 53.050 0.104 0.000 0.859 124 N CB 1.004 39.578 38.487 0.146 0.000 0.982 124 N HN -0.082 8.245 8.380 0.181 0.162 0.493 125 L N -0.910 120.367 121.223 0.090 0.000 2.334 125 L HA 0.465 nan 4.340 nan 0.000 0.275 125 L C -1.300 175.604 176.870 0.057 0.000 1.036 125 L CA -0.747 54.127 54.840 0.058 0.000 0.807 125 L CB 1.885 44.004 42.059 0.100 0.000 1.231 125 L HN -0.745 7.363 8.230 0.115 0.191 0.438 126 S N 4.641 120.367 115.700 0.043 0.000 2.789 126 S HA 0.279 nan 4.470 nan 0.000 0.286 126 S C -1.139 173.505 174.600 0.074 0.000 1.153 126 S CA -1.077 57.155 58.200 0.053 0.000 1.084 126 S CB 1.402 64.622 63.200 0.033 0.000 1.036 126 S HN 0.473 8.795 8.310 0.019 0.000 0.484 127 V N 0.224 120.204 119.914 0.109 0.000 3.170 127 V HA 0.509 nan 4.120 nan 0.000 0.354 127 V C -0.631 175.517 176.094 0.091 0.000 1.350 127 V CA -1.316 61.078 62.300 0.156 0.000 1.244 127 V CB -1.577 30.401 31.823 0.258 0.000 1.222 127 V HN 0.386 8.640 8.190 0.107 0.000 0.478 128 R N -1.816 118.720 120.500 0.061 0.000 2.711 128 R HA 0.267 nan 4.340 nan 0.000 0.350 128 R C -0.684 175.633 176.300 0.029 0.000 1.146 128 R CA -0.209 55.913 56.100 0.036 0.000 1.190 128 R CB -0.330 29.986 30.300 0.027 0.000 1.312 128 R HN -0.298 7.932 8.270 0.058 0.075 0.635 129 E N -2.162 118.058 120.200 0.034 0.000 3.975 129 E HA -0.217 nan 4.350 nan 0.000 0.144 129 E C -1.985 174.628 176.600 0.022 0.000 0.880 129 E CA 0.533 56.949 56.400 0.026 0.000 2.812 129 E CB -3.062 26.648 29.700 0.018 0.000 1.450 129 E HN 0.554 8.870 8.360 0.046 0.072 0.664 130 P HA 0.000 nan 4.420 nan 0.000 0.216 130 P CA 0.000 63.108 63.100 0.014 0.000 0.800 130 P CB 0.000 31.708 31.700 0.014 0.000 0.726