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 3jup_1_A DATA FIRST_RESID 9 DATA SEQUENCE NTSENRAQVA ARQHNRKIVE QYMHTRGEAR LKRHLLFTED GVGGLWTTDS DATA SEQUENCE GQPIAIRGRE KLGEHAVWSL QCFPDWVWTD IQIFETQDPN WFWVECRGEG DATA SEQUENCE AIVFPGYPRG QYRNHFLHSF RFENGLIKEQ REFMNPCEQF RSLGIEVPEV DATA SEQUENCE RRDGLPS 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.510 175.510 -0.001 0.000 1.280 9 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 9 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 10 T N -1.575 112.979 114.554 -0.000 0.000 2.913 10 T HA 0.259 4.609 4.350 -0.000 0.000 0.297 10 T C 1.503 176.203 174.700 -0.000 0.000 1.029 10 T CA 0.235 62.335 62.100 -0.000 0.000 1.104 10 T CB 1.483 70.352 68.868 0.001 0.000 0.964 10 T HN 0.113 nan 8.240 nan 0.000 0.532 11 S N 0.466 116.165 115.700 -0.001 0.000 2.522 11 S HA -0.046 4.423 4.470 -0.000 0.000 0.227 11 S C 1.379 175.979 174.600 -0.001 0.000 0.986 11 S CA 0.300 58.499 58.200 -0.001 0.000 0.929 11 S CB -0.499 62.700 63.200 -0.002 0.000 0.769 11 S HN 0.769 nan 8.310 nan 0.000 0.529 12 E N 1.962 122.162 120.200 0.000 0.000 2.268 12 E HA 0.071 4.421 4.350 -0.000 0.000 0.195 12 E C 1.606 178.207 176.600 0.002 0.000 0.995 12 E CA 0.754 57.155 56.400 0.002 0.000 0.836 12 E CB -0.169 29.533 29.700 0.003 0.000 0.763 12 E HN 0.527 nan 8.360 nan 0.000 0.491 13 N N -0.475 118.226 118.700 0.001 0.000 2.415 13 N HA 0.039 4.779 4.740 -0.000 0.000 0.174 13 N C 1.446 176.956 175.510 0.001 0.000 1.048 13 N CA 0.328 53.379 53.050 0.001 0.000 0.895 13 N CB 0.080 38.568 38.487 0.001 0.000 1.036 13 N HN 0.008 nan 8.380 nan 0.000 0.449 14 R N 0.825 121.325 120.500 -0.000 0.000 2.115 14 R HA 0.130 4.470 4.340 -0.000 0.000 0.226 14 R C 1.972 178.271 176.300 -0.002 0.000 1.100 14 R CA 0.961 57.061 56.100 -0.001 0.000 0.980 14 R CB -0.064 30.235 30.300 -0.002 0.000 0.875 14 R HN 0.127 nan 8.270 nan 0.000 0.445 15 A N 0.497 123.315 122.820 -0.003 0.000 1.908 15 A HA -0.236 4.083 4.320 -0.000 0.000 0.218 15 A C 1.909 179.491 177.584 -0.002 0.000 1.181 15 A CA 1.426 53.460 52.037 -0.005 0.000 0.627 15 A CB -0.303 18.696 19.000 -0.002 0.000 0.818 15 A HN 0.401 nan 8.150 nan 0.000 0.445 16 Q N -1.020 118.782 119.800 0.003 0.000 2.134 16 Q HA 0.014 4.354 4.340 -0.000 0.000 0.195 16 Q C 2.161 178.166 176.000 0.009 0.000 0.958 16 Q CA 0.990 56.797 55.803 0.007 0.000 0.840 16 Q CB -0.226 28.516 28.738 0.007 0.000 0.918 16 Q HN 0.426 nan 8.270 nan 0.000 0.467 17 V N 1.646 121.564 119.914 0.007 0.000 2.282 17 V HA -0.348 3.772 4.120 -0.000 0.000 0.249 17 V C 2.346 178.449 176.094 0.015 0.000 1.057 17 V CA 2.128 64.434 62.300 0.010 0.000 1.032 17 V CB -1.008 30.819 31.823 0.006 0.000 0.645 17 V HN 0.416 nan 8.190 nan 0.000 0.447 18 A N -0.136 122.689 122.820 0.008 0.000 1.865 18 A HA -0.176 4.143 4.320 -0.000 0.000 0.217 18 A C 2.471 180.064 177.584 0.015 0.000 1.191 18 A CA 2.396 54.437 52.037 0.007 0.000 0.623 18 A CB -1.029 17.966 19.000 -0.008 0.000 0.826 18 A HN 0.627 nan 8.150 nan 0.000 0.444 19 A N -0.408 122.414 122.820 0.003 0.000 1.917 19 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 19 A C 2.286 179.887 177.584 0.029 0.000 1.182 19 A CA 2.141 54.179 52.037 0.002 0.000 0.633 19 A CB -0.533 18.469 19.000 0.003 0.000 0.819 19 A HN 0.595 nan 8.150 nan 0.000 0.448 20 R N -0.806 119.726 120.500 0.053 0.000 2.073 20 R HA -0.124 4.216 4.340 -0.000 0.000 0.229 20 R C 2.379 178.756 176.300 0.128 0.000 1.120 20 R CA 1.635 57.815 56.100 0.133 0.000 0.967 20 R CB -0.298 30.045 30.300 0.073 0.000 0.862 20 R HN 0.684 nan 8.270 nan 0.000 0.436 21 Q N -1.192 118.641 119.800 0.055 0.000 2.079 21 Q HA -0.224 4.116 4.340 -0.000 0.000 0.200 21 Q C 1.933 177.905 176.000 -0.047 0.000 0.974 21 Q CA 1.943 57.754 55.803 0.014 0.000 0.840 21 Q CB -0.140 28.606 28.738 0.014 0.000 0.898 21 Q HN 0.533 nan 8.270 nan 0.000 0.430 22 H N 0.663 119.659 119.070 -0.123 0.000 2.299 22 H HA -0.065 4.491 4.556 -0.000 0.000 0.302 22 H C 1.688 176.827 175.328 -0.315 0.000 1.078 22 H CA 1.851 57.798 56.048 -0.169 0.000 1.323 22 H CB 0.119 29.800 29.762 -0.135 0.000 1.381 22 H HN 0.159 nan 8.280 nan 0.000 0.498 23 N N 0.449 118.915 118.700 -0.390 0.000 2.104 23 N HA -0.182 4.557 4.740 -0.000 0.000 0.190 23 N C 2.062 176.906 175.510 -1.110 0.000 1.024 23 N CA 1.428 53.837 53.050 -1.069 0.000 0.853 23 N CB -0.445 37.308 38.487 -1.222 0.000 1.008 23 N HN 0.435 nan 8.380 nan 0.000 0.424 24 R N 1.290 121.323 120.500 -0.778 0.000 2.096 24 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 24 R C 1.616 177.634 176.300 -0.469 0.000 1.127 24 R CA 1.220 56.909 56.100 -0.685 0.000 0.968 24 R CB 0.118 30.295 30.300 -0.206 0.000 0.861 24 R HN -0.007 nan 8.270 nan 0.000 0.440 25 K N 0.472 120.641 120.400 -0.384 0.000 2.097 25 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 25 K C 1.998 178.409 176.600 -0.314 0.000 1.050 25 K CA 0.872 56.978 56.287 -0.301 0.000 0.938 25 K CB -0.155 32.183 32.500 -0.269 0.000 0.718 25 K HN 0.275 nan 8.250 nan 0.000 0.442 26 I N 0.962 121.286 120.570 -0.411 0.000 2.226 26 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 26 I C 2.389 178.352 176.117 -0.257 0.000 1.100 26 I CA 0.933 62.077 61.300 -0.260 0.000 1.374 26 I CB -1.110 36.819 38.000 -0.118 0.000 1.057 26 I HN -0.171 nan 8.210 nan 0.000 0.413 27 V N 1.303 120.952 119.914 -0.442 0.000 2.287 27 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 27 V C 2.466 178.327 176.094 -0.387 0.000 1.053 27 V CA 1.771 63.662 62.300 -0.681 0.000 1.027 27 V CB -0.803 30.512 31.823 -0.847 0.000 0.646 27 V HN 0.450 nan 8.190 nan 0.000 0.447 28 E N 0.005 120.058 120.200 -0.245 0.000 2.051 28 E HA -0.297 4.053 4.350 -0.000 0.000 0.192 28 E C 2.274 178.912 176.600 0.063 0.000 0.991 28 E CA 1.525 57.903 56.400 -0.036 0.000 0.799 28 E CB -0.269 29.425 29.700 -0.010 0.000 0.748 28 E HN 0.687 nan 8.360 nan 0.000 0.449 29 Q N 0.113 119.905 119.800 -0.014 0.000 2.061 29 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 29 Q C 2.012 178.054 176.000 0.069 0.000 0.984 29 Q CA 1.672 57.494 55.803 0.031 0.000 0.846 29 Q CB -0.337 28.389 28.738 -0.020 0.000 0.902 29 Q HN 0.372 nan 8.270 nan 0.000 0.421 30 Y N 0.615 120.848 120.300 -0.112 0.000 2.097 30 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 30 Y C 2.093 177.962 175.900 -0.051 0.000 1.152 30 Y CA 1.375 59.428 58.100 -0.079 0.000 1.136 30 Y CB 0.063 38.404 38.460 -0.198 0.000 0.975 30 Y HN 0.089 nan 8.280 nan 0.000 0.498 31 M N -0.597 119.063 119.600 0.101 0.000 2.358 31 M HA -0.188 4.292 4.480 -0.000 0.000 0.264 31 M C 1.268 177.488 176.300 -0.134 0.000 1.064 31 M CA 1.537 56.776 55.300 -0.101 0.000 1.093 31 M CB -1.126 31.295 32.600 -0.297 0.000 1.401 31 M HN 0.424 nan 8.290 nan 0.000 0.440 32 H N -0.744 118.391 119.070 0.109 0.000 2.551 32 H HA 0.201 4.756 4.556 -0.000 0.000 0.271 32 H C 0.031 175.412 175.328 0.088 0.000 0.984 32 H CA 0.121 56.229 56.048 0.099 0.000 1.164 32 H CB 0.139 29.923 29.762 0.038 0.000 1.437 32 H HN 0.166 nan 8.280 nan 0.000 0.550 33 T N 2.567 117.206 114.554 0.142 0.000 2.799 33 T HA 0.267 4.617 4.350 -0.000 0.000 0.296 33 T C 0.733 175.494 174.700 0.100 0.000 0.947 33 T CA 0.132 62.283 62.100 0.086 0.000 1.141 33 T CB 0.997 69.864 68.868 -0.002 0.000 0.891 33 T HN 0.252 nan 8.240 nan 0.000 0.533 34 R N 1.240 121.787 120.500 0.078 0.000 2.867 34 R HA 0.677 5.016 4.340 -0.000 0.000 0.268 34 R C 0.889 177.220 176.300 0.051 0.000 1.014 34 R CA -0.464 55.673 56.100 0.061 0.000 0.946 34 R CB 1.808 32.137 30.300 0.048 0.000 1.208 34 R HN 0.847 nan 8.270 nan 0.000 0.477 35 G N 1.223 110.051 108.800 0.047 0.000 2.582 35 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.288 35 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.288 35 G C 0.582 175.508 174.900 0.043 0.000 1.247 35 G CA 0.379 45.504 45.100 0.041 0.000 0.972 35 G HN 0.616 nan 8.290 nan 0.000 0.557 36 E N 0.285 120.507 120.200 0.037 0.000 2.209 36 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 36 E C 2.923 179.552 176.600 0.048 0.000 0.993 36 E CA 1.761 58.185 56.400 0.039 0.000 0.819 36 E CB -0.797 28.923 29.700 0.032 0.000 0.745 36 E HN 0.994 nan 8.360 nan 0.000 0.477 37 A N 1.245 124.092 122.820 0.045 0.000 2.131 37 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 37 A C 2.101 179.720 177.584 0.059 0.000 1.158 37 A CA 1.296 53.362 52.037 0.048 0.000 0.665 37 A CB -0.474 18.550 19.000 0.040 0.000 0.795 37 A HN 0.137 nan 8.150 nan 0.000 0.460 38 R N -0.511 120.027 120.500 0.063 0.000 2.152 38 R HA -0.001 4.339 4.340 -0.000 0.000 0.232 38 R C 1.636 178.004 176.300 0.113 0.000 1.117 38 R CA 1.173 57.318 56.100 0.075 0.000 0.981 38 R CB -0.471 29.873 30.300 0.074 0.000 0.870 38 R HN 0.540 nan 8.270 nan 0.000 0.451 39 L N 0.461 121.747 121.223 0.106 0.000 2.353 39 L HA -0.158 4.182 4.340 -0.000 0.000 0.220 39 L C 1.523 178.544 176.870 0.252 0.000 1.133 39 L CA 1.322 56.241 54.840 0.133 0.000 0.798 39 L CB -0.152 41.962 42.059 0.091 0.000 0.922 39 L HN 0.118 nan 8.230 nan 0.000 0.445 40 K N -0.850 119.675 120.400 0.208 0.000 2.374 40 K HA 0.095 4.415 4.320 -0.000 0.000 0.202 40 K C 1.747 178.375 176.600 0.047 0.000 1.040 40 K CA -0.211 56.162 56.287 0.143 0.000 1.085 40 K CB 0.505 33.039 32.500 0.056 0.000 0.873 40 K HN 0.074 nan 8.250 nan 0.000 0.539 41 R N 1.327 121.916 120.500 0.148 0.000 2.148 41 R HA -0.115 4.225 4.340 -0.000 0.000 0.227 41 R C 2.146 178.592 176.300 0.243 0.000 1.103 41 R CA 1.315 57.486 56.100 0.118 0.000 0.983 41 R CB -0.084 30.239 30.300 0.039 0.000 0.874 41 R HN 0.384 nan 8.270 nan 0.000 0.451 42 H N 0.203 119.385 119.070 0.186 0.000 2.457 42 H HA -0.126 4.430 4.556 -0.000 0.000 0.297 42 H C 1.713 177.201 175.328 0.266 0.000 1.092 42 H CA 1.050 57.215 56.048 0.195 0.000 1.309 42 H CB -0.561 29.228 29.762 0.045 0.000 1.382 42 H HN 0.284 nan 8.280 nan 0.000 0.535 43 L N 0.704 121.670 121.223 -0.429 0.000 2.450 43 L HA -0.078 4.262 4.340 -0.000 0.000 0.224 43 L C 2.306 179.193 176.870 0.027 0.000 1.149 43 L CA 0.373 55.076 54.840 -0.228 0.000 0.816 43 L CB -0.272 41.618 42.059 -0.281 0.000 0.932 43 L HN 0.211 nan 8.230 nan 0.000 0.449 44 L N -1.417 119.885 121.223 0.131 0.000 2.552 44 L HA 0.005 4.345 4.340 -0.000 0.000 0.227 44 L C 0.402 177.279 176.870 0.013 0.000 1.146 44 L CA 0.246 55.135 54.840 0.081 0.000 0.858 44 L CB -0.224 41.873 42.059 0.063 0.000 0.969 44 L HN 0.048 nan 8.230 nan 0.000 0.451 45 F N -0.357 119.618 119.950 0.042 0.000 2.440 45 F HA 0.241 4.768 4.527 -0.000 0.000 0.328 45 F C 1.308 177.122 175.800 0.023 0.000 1.070 45 F CA -1.026 56.988 58.000 0.023 0.000 1.011 45 F CB 1.172 40.199 39.000 0.044 0.000 1.226 45 F HN -0.156 nan 8.300 nan 0.000 0.491 46 T N -1.645 113.017 114.554 0.181 0.000 2.855 46 T HA 0.036 4.386 4.350 -0.000 0.000 0.314 46 T C 0.994 175.776 174.700 0.137 0.000 1.077 46 T CA -0.514 61.660 62.100 0.123 0.000 1.095 46 T CB 0.901 69.813 68.868 0.074 0.000 0.987 46 T HN 0.658 nan 8.240 nan 0.000 0.546 47 E N 1.027 121.282 120.200 0.092 0.000 2.097 47 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 47 E C 1.480 178.119 176.600 0.064 0.000 1.000 47 E CA 1.931 58.378 56.400 0.077 0.000 0.804 47 E CB -0.358 29.376 29.700 0.055 0.000 0.740 47 E HN 0.921 nan 8.360 nan 0.000 0.454 48 D N -1.309 119.125 120.400 0.056 0.000 2.328 48 D HA 0.103 4.743 4.640 -0.000 0.000 0.221 48 D C 0.735 177.065 176.300 0.049 0.000 1.072 48 D CA 0.239 54.263 54.000 0.040 0.000 0.850 48 D CB -0.537 40.280 40.800 0.028 0.000 0.922 48 D HN 0.122 nan 8.370 nan 0.000 0.516 49 G N -0.081 108.777 108.800 0.097 0.000 2.554 49 G HA2 0.391 4.351 3.960 -0.000 0.000 0.238 49 G HA3 0.391 4.351 3.960 -0.000 0.000 0.238 49 G C -0.311 174.637 174.900 0.081 0.000 1.259 49 G CA -0.345 44.853 45.100 0.164 0.000 0.843 49 G HN 0.128 nan 8.290 nan 0.000 0.582 50 V N 0.992 120.970 119.914 0.107 0.000 2.604 50 V HA 0.844 4.964 4.120 -0.000 0.000 0.305 50 V C 0.748 176.885 176.094 0.072 0.000 1.043 50 V CA -0.014 62.311 62.300 0.040 0.000 0.888 50 V CB 1.513 33.388 31.823 0.085 0.000 0.995 50 V HN 1.126 nan 8.190 nan 0.000 0.429 51 G N 1.089 109.871 108.800 -0.030 0.000 2.818 51 G HA2 0.924 4.884 3.960 -0.000 0.000 0.286 51 G HA3 0.924 4.884 3.960 -0.000 0.000 0.286 51 G C -0.261 174.703 174.900 0.106 0.000 1.364 51 G CA -0.207 44.908 45.100 0.026 0.000 0.938 51 G HN 1.446 nan 8.290 nan 0.000 0.490 52 G N -1.694 107.195 108.800 0.148 0.000 2.302 52 G HA2 0.452 4.412 3.960 -0.000 0.000 0.276 52 G HA3 0.452 4.412 3.960 -0.000 0.000 0.276 52 G C -1.958 173.103 174.900 0.268 0.000 1.316 52 G CA -0.185 44.996 45.100 0.135 0.000 0.988 52 G HN 1.527 nan 8.290 nan 0.000 0.479 53 L N 0.752 122.072 121.223 0.162 0.000 2.280 53 L HA 0.682 5.021 4.340 -0.000 0.000 0.287 53 L C 0.474 177.376 176.870 0.053 0.000 1.023 53 L CA -0.784 54.137 54.840 0.135 0.000 0.819 53 L CB 0.909 43.019 42.059 0.086 0.000 1.212 53 L HN 0.713 nan 8.230 nan 0.000 0.420 54 W N 3.004 124.097 121.300 -0.346 0.000 3.197 54 W HA 0.091 4.751 4.660 -0.000 0.000 0.274 54 W C 0.076 176.482 176.519 -0.189 0.000 1.297 54 W CA 0.318 57.444 57.345 -0.365 0.000 1.662 54 W CB 0.411 29.398 29.460 -0.788 0.000 1.106 54 W HN 0.575 nan 8.180 nan 0.000 0.663 55 T N -0.883 113.687 114.554 0.027 0.000 2.977 55 T HA 0.392 4.741 4.350 -0.000 0.000 0.346 55 T C -0.076 174.642 174.700 0.031 0.000 1.140 55 T CA -0.372 61.772 62.100 0.073 0.000 1.040 55 T CB 1.423 70.370 68.868 0.131 0.000 1.046 55 T HN -0.104 nan 8.240 nan 0.000 0.494 56 T N -0.822 113.739 114.554 0.011 0.000 2.907 56 T HA 0.464 4.814 4.350 -0.000 0.000 0.290 56 T C 0.762 175.492 174.700 0.051 0.000 1.066 56 T CA -0.442 61.668 62.100 0.017 0.000 1.012 56 T CB 1.729 70.590 68.868 -0.011 0.000 1.184 56 T HN 0.402 nan 8.240 nan 0.000 0.522 57 D N 0.491 120.955 120.400 0.107 0.000 2.264 57 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 57 D C 1.977 178.345 176.300 0.112 0.000 0.966 57 D CA 1.325 55.438 54.000 0.188 0.000 0.864 57 D CB -0.211 40.812 40.800 0.371 0.000 0.933 57 D HN 0.528 nan 8.370 nan 0.000 0.499 58 S N -1.297 114.441 115.700 0.063 0.000 2.461 58 S HA 0.228 4.698 4.470 -0.000 0.000 0.228 58 S C 2.077 176.685 174.600 0.013 0.000 1.005 58 S CA 0.526 58.743 58.200 0.028 0.000 0.942 58 S CB -0.373 62.826 63.200 -0.002 0.000 0.776 58 S HN 0.695 nan 8.310 nan 0.000 0.514 59 G N 0.099 108.906 108.800 0.011 0.000 2.217 59 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.246 59 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.246 59 G C -0.117 174.763 174.900 -0.035 0.000 0.990 59 G CA 0.177 45.280 45.100 0.005 0.000 0.627 59 G HN 0.558 nan 8.290 nan 0.000 0.522 60 Q N 0.643 120.398 119.800 -0.075 0.000 2.274 60 Q HA 0.506 4.846 4.340 -0.000 0.000 0.260 60 Q C -2.558 173.290 176.000 -0.252 0.000 0.974 60 Q CA -2.043 53.672 55.803 -0.147 0.000 0.876 60 Q CB 1.671 30.331 28.738 -0.129 0.000 1.297 60 Q HN 0.169 nan 8.270 nan 0.000 0.446 61 P HA 0.064 nan 4.420 nan 0.000 0.267 61 P C -0.427 176.543 177.300 -0.550 0.000 1.200 61 P CA 0.334 62.972 63.100 -0.770 0.000 0.772 61 P CB 0.441 31.227 31.700 -1.524 0.000 0.855 62 I N 2.132 122.437 120.570 -0.441 0.000 2.307 62 I HA 0.369 4.538 4.170 -0.000 0.000 0.287 62 I C 0.424 176.330 176.117 -0.352 0.000 1.054 62 I CA -0.375 60.736 61.300 -0.315 0.000 1.218 62 I CB 0.636 38.519 38.000 -0.195 0.000 1.398 62 I HN 0.281 nan 8.210 nan 0.000 0.475 63 A N 7.853 130.458 122.820 -0.358 0.000 2.292 63 A HA 0.783 5.103 4.320 -0.000 0.000 0.319 63 A C -0.418 177.074 177.584 -0.154 0.000 1.206 63 A CA -0.439 51.454 52.037 -0.240 0.000 0.835 63 A CB 0.466 19.331 19.000 -0.226 0.000 1.164 63 A HN 0.683 nan 8.150 nan 0.000 0.505 64 I N 2.726 123.220 120.570 -0.126 0.000 2.354 64 I HA 0.321 4.490 4.170 -0.000 0.000 0.286 64 I C 0.182 176.224 176.117 -0.125 0.000 1.007 64 I CA -0.092 61.105 61.300 -0.170 0.000 1.167 64 I CB 1.263 39.087 38.000 -0.294 0.000 1.320 64 I HN 0.595 nan 8.210 nan 0.000 0.458 65 R N 5.303 125.746 120.500 -0.094 0.000 2.239 65 R HA 0.697 5.037 4.340 -0.000 0.000 0.332 65 R C -0.084 176.182 176.300 -0.058 0.000 0.988 65 R CA -0.617 55.447 56.100 -0.059 0.000 0.859 65 R CB 1.535 31.811 30.300 -0.039 0.000 1.148 65 R HN 0.910 nan 8.270 nan 0.000 0.482 66 G N 1.509 110.274 108.800 -0.059 0.000 2.576 66 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.686 66 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.686 66 G C 0.108 174.978 174.900 -0.051 0.000 1.242 66 G CA -0.546 44.535 45.100 -0.032 0.000 0.819 66 G HN 0.648 nan 8.290 nan 0.000 0.655 67 R N 0.214 120.722 120.500 0.015 0.000 2.091 67 R HA -0.100 4.240 4.340 -0.000 0.000 0.238 67 R C 2.240 178.586 176.300 0.077 0.000 1.136 67 R CA 2.332 58.479 56.100 0.079 0.000 0.959 67 R CB -0.248 30.144 30.300 0.154 0.000 0.856 67 R HN 0.756 nan 8.270 nan 0.000 0.437 68 E N -0.007 120.214 120.200 0.035 0.000 2.077 68 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 68 E C 1.963 178.520 176.600 -0.071 0.000 0.989 68 E CA 1.220 57.614 56.400 -0.009 0.000 0.800 68 E CB 0.091 29.791 29.700 -0.000 0.000 0.746 68 E HN 0.179 nan 8.360 nan 0.000 0.452 69 K N 0.694 121.057 120.400 -0.061 0.000 2.103 69 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 69 K C 2.007 178.566 176.600 -0.069 0.000 1.052 69 K CA 0.469 56.717 56.287 -0.065 0.000 0.945 69 K CB -0.167 32.293 32.500 -0.066 0.000 0.722 69 K HN 0.044 nan 8.250 nan 0.000 0.443 70 L N -0.380 120.776 121.223 -0.112 0.000 2.083 70 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 70 L C 2.285 179.101 176.870 -0.090 0.000 1.083 70 L CA 1.561 56.329 54.840 -0.119 0.000 0.752 70 L CB -0.747 41.150 42.059 -0.271 0.000 0.899 70 L HN 0.368 nan 8.230 nan 0.000 0.433 71 G N -0.550 108.048 108.800 -0.336 0.000 2.404 71 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 71 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 71 G C 1.403 176.136 174.900 -0.277 0.000 1.174 71 G CA 0.515 45.162 45.100 -0.755 0.000 0.780 71 G HN 0.404 nan 8.290 nan 0.000 0.537 72 E N -0.427 119.681 120.200 -0.154 0.000 2.110 72 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 72 E C 2.097 178.709 176.600 0.020 0.000 0.988 72 E CA 1.169 57.537 56.400 -0.053 0.000 0.804 72 E CB -0.208 29.468 29.700 -0.041 0.000 0.745 72 E HN 0.748 nan 8.360 nan 0.000 0.458 73 H N 0.313 119.363 119.070 -0.034 0.000 2.428 73 H HA 0.089 4.644 4.556 -0.000 0.000 0.296 73 H C 1.885 177.314 175.328 0.167 0.000 1.062 73 H CA 1.301 57.378 56.048 0.048 0.000 1.350 73 H CB 0.031 29.790 29.762 -0.005 0.000 1.403 73 H HN 0.132 nan 8.280 nan 0.000 0.533 74 A N 0.341 123.206 122.820 0.075 0.000 1.972 74 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 74 A C 2.526 180.117 177.584 0.012 0.000 1.169 74 A CA 1.532 53.606 52.037 0.061 0.000 0.635 74 A CB -0.881 18.179 19.000 0.100 0.000 0.810 74 A HN 0.356 nan 8.150 nan 0.000 0.446 75 V N -2.080 117.842 119.914 0.013 0.000 2.343 75 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 75 V C 2.160 178.268 176.094 0.023 0.000 1.051 75 V CA 1.893 64.204 62.300 0.017 0.000 1.036 75 V CB -1.002 30.833 31.823 0.021 0.000 0.654 75 V HN 0.896 nan 8.190 nan 0.000 0.451 76 W N 1.845 123.047 121.300 -0.164 0.000 2.355 76 W HA -0.230 4.429 4.660 -0.000 0.000 0.309 76 W C 2.794 179.233 176.519 -0.133 0.000 1.206 76 W CA 2.093 59.334 57.345 -0.173 0.000 1.284 76 W CB -0.314 29.005 29.460 -0.237 0.000 1.145 76 W HN 0.321 nan 8.180 nan 0.000 0.502 77 S N 0.081 115.701 115.700 -0.133 0.000 2.428 77 S HA -0.185 4.285 4.470 -0.000 0.000 0.230 77 S C 1.732 176.287 174.600 -0.076 0.000 1.014 77 S CA 1.165 59.262 58.200 -0.171 0.000 0.957 77 S CB -0.873 62.376 63.200 0.082 0.000 0.784 77 S HN 0.264 nan 8.310 nan 0.000 0.499 78 L N 1.508 122.695 121.223 -0.060 0.000 2.156 78 L HA 0.112 4.451 4.340 -0.000 0.000 0.208 78 L C 2.661 179.486 176.870 -0.074 0.000 1.095 78 L CA 1.561 56.389 54.840 -0.019 0.000 0.770 78 L CB -0.829 41.232 42.059 0.003 0.000 0.914 78 L HN 0.367 nan 8.230 nan 0.000 0.439 79 Q N -1.494 118.211 119.800 -0.158 0.000 2.046 79 Q HA -0.205 4.134 4.340 -0.000 0.000 0.200 79 Q C 2.278 178.111 176.000 -0.279 0.000 0.975 79 Q CA 2.190 57.880 55.803 -0.188 0.000 0.836 79 Q CB -0.116 28.506 28.738 -0.193 0.000 0.896 79 Q HN 0.626 nan 8.270 nan 0.000 0.428 80 C N -0.354 118.637 119.300 -0.514 0.000 2.446 80 C HA 0.020 4.480 4.460 -0.000 0.000 0.279 80 C C 0.512 175.005 174.990 -0.828 0.000 1.366 80 C CA 0.024 58.622 59.018 -0.700 0.000 1.763 80 C CB -0.594 26.472 27.740 -1.123 0.000 1.929 80 C HN 0.327 nan 8.230 nan 0.000 0.509 81 F N 0.909 120.755 119.950 -0.172 0.000 2.622 81 F HA 0.304 4.831 4.527 -0.000 0.000 0.338 81 F C -1.582 174.226 175.800 0.012 0.000 1.334 81 F CA -1.757 56.220 58.000 -0.039 0.000 1.179 81 F CB 0.398 39.338 39.000 -0.100 0.000 1.471 81 F HN 0.007 nan 8.300 nan 0.000 0.576 82 P HA -0.100 nan 4.420 nan 0.000 0.223 82 P C 0.365 177.720 177.300 0.091 0.000 1.151 82 P CA 1.321 64.460 63.100 0.065 0.000 0.787 82 P CB 0.255 31.965 31.700 0.016 0.000 0.788 83 D N -3.642 116.833 120.400 0.125 0.000 2.599 83 D HA -0.035 4.605 4.640 -0.000 0.000 0.249 83 D C 0.038 176.375 176.300 0.061 0.000 1.313 83 D CA -0.903 53.141 54.000 0.074 0.000 0.815 83 D CB -1.157 39.661 40.800 0.031 0.000 1.077 83 D HN 0.146 nan 8.370 nan 0.000 0.492 84 W N 2.422 123.679 121.300 -0.071 0.000 2.343 84 W HA 0.237 4.897 4.660 -0.000 0.000 0.337 84 W C -0.690 175.661 176.519 -0.280 0.000 1.320 84 W CA 0.254 57.476 57.345 -0.205 0.000 1.290 84 W CB 0.855 30.132 29.460 -0.305 0.000 1.206 84 W HN -0.089 nan 8.180 nan 0.000 0.565 85 V N 4.849 124.153 119.914 -1.017 0.000 2.638 85 V HA 0.492 4.612 4.120 -0.000 0.000 0.306 85 V C -1.202 174.345 176.094 -0.912 0.000 1.052 85 V CA -1.445 60.423 62.300 -0.720 0.000 0.885 85 V CB 0.808 32.415 31.823 -0.359 0.000 0.999 85 V HN 0.513 nan 8.190 nan 0.000 0.424 86 W N 2.843 123.960 121.300 -0.305 0.000 2.315 86 W HA 0.725 5.384 4.660 -0.000 0.000 0.316 86 W C 0.720 177.156 176.519 -0.139 0.000 1.211 86 W CA 0.192 57.429 57.345 -0.180 0.000 1.201 86 W CB 1.670 31.101 29.460 -0.048 0.000 1.184 86 W HN 0.931 nan 8.180 nan 0.000 0.544 87 T N -1.654 112.993 114.554 0.155 0.000 2.887 87 T HA 0.349 4.699 4.350 -0.000 0.000 0.292 87 T C -0.398 174.377 174.700 0.124 0.000 1.087 87 T CA -0.839 61.315 62.100 0.090 0.000 1.009 87 T CB 1.614 70.494 68.868 0.020 0.000 1.203 87 T HN 0.403 nan 8.240 nan 0.000 0.518 88 D N 0.041 120.494 120.400 0.089 0.000 2.689 88 D HA -0.121 4.519 4.640 -0.000 0.000 0.237 88 D C -0.445 175.921 176.300 0.110 0.000 1.148 88 D CA 0.602 54.654 54.000 0.086 0.000 0.656 88 D CB -1.458 39.385 40.800 0.072 0.000 1.050 88 D HN 0.695 nan 8.370 nan 0.000 0.426 89 I N 0.530 121.156 120.570 0.093 0.000 2.416 89 I HA 0.082 4.252 4.170 -0.000 0.000 0.288 89 I C 0.871 177.013 176.117 0.041 0.000 1.051 89 I CA 0.154 61.499 61.300 0.076 0.000 1.375 89 I CB 0.942 38.944 38.000 0.004 0.000 1.407 89 I HN -0.031 nan 8.210 nan 0.000 0.516 90 Q N 7.123 126.945 119.800 0.037 0.000 2.325 90 Q HA 0.574 4.913 4.340 -0.000 0.000 0.270 90 Q C -1.353 174.516 176.000 -0.218 0.000 1.020 90 Q CA -0.613 55.111 55.803 -0.130 0.000 0.785 90 Q CB 1.693 30.325 28.738 -0.177 0.000 1.259 90 Q HN 0.597 nan 8.270 nan 0.000 0.452 91 I N 4.040 124.452 120.570 -0.263 0.000 2.359 91 I HA 0.343 4.513 4.170 -0.000 0.000 0.294 91 I C -0.931 175.034 176.117 -0.252 0.000 0.987 91 I CA -0.597 60.640 61.300 -0.104 0.000 1.225 91 I CB 0.884 38.875 38.000 -0.015 0.000 1.366 91 I HN 0.561 nan 8.210 nan 0.000 0.466 92 F N 4.313 124.430 119.950 0.277 0.000 2.402 92 F HA 0.369 4.896 4.527 -0.000 0.000 0.355 92 F C 0.602 176.550 175.800 0.247 0.000 1.123 92 F CA -0.730 57.409 58.000 0.230 0.000 1.021 92 F CB 0.905 40.031 39.000 0.210 0.000 1.160 92 F HN 0.431 nan 8.300 nan 0.000 0.451 93 E N 1.252 121.601 120.200 0.247 0.000 2.408 93 E HA 0.352 4.702 4.350 -0.000 0.000 0.259 93 E C 0.226 176.802 176.600 -0.040 0.000 1.110 93 E CA -0.173 56.185 56.400 -0.070 0.000 0.929 93 E CB 0.926 30.605 29.700 -0.035 0.000 0.971 93 E HN 0.655 nan 8.360 nan 0.000 0.438 94 T N -2.283 112.159 114.554 -0.187 0.000 2.773 94 T HA 0.048 4.397 4.350 -0.000 0.000 0.278 94 T C 0.955 175.601 174.700 -0.090 0.000 1.011 94 T CA -0.836 61.214 62.100 -0.083 0.000 1.014 94 T CB 1.316 70.151 68.868 -0.054 0.000 1.293 94 T HN 0.501 nan 8.240 nan 0.000 0.554 95 Q N 0.336 120.101 119.800 -0.060 0.000 2.291 95 Q HA -0.084 4.256 4.340 -0.000 0.000 0.206 95 Q C 0.010 175.999 176.000 -0.018 0.000 0.976 95 Q CA 1.238 57.018 55.803 -0.039 0.000 0.875 95 Q CB -0.593 28.125 28.738 -0.033 0.000 0.927 95 Q HN 0.712 nan 8.270 nan 0.000 0.450 96 D N 2.243 122.645 120.400 0.004 0.000 2.313 96 D HA 0.146 4.786 4.640 -0.000 0.000 0.239 96 D C -1.799 174.504 176.300 0.006 0.000 1.142 96 D CA -2.525 51.516 54.000 0.068 0.000 0.847 96 D CB 1.686 42.613 40.800 0.211 0.000 1.082 96 D HN -0.081 nan 8.370 nan 0.000 0.480 97 P HA -0.029 nan 4.420 nan 0.000 0.226 97 P C 0.293 177.625 177.300 0.054 0.000 1.153 97 P CA 0.464 63.547 63.100 -0.029 0.000 0.777 97 P CB 0.448 32.154 31.700 0.011 0.000 0.794 98 N N -1.590 117.197 118.700 0.145 0.000 2.276 98 N HA 0.018 4.758 4.740 -0.000 0.000 0.212 98 N C -0.598 175.153 175.510 0.402 0.000 1.127 98 N CA 0.161 53.389 53.050 0.296 0.000 0.834 98 N CB 0.013 38.634 38.487 0.224 0.000 1.014 98 N HN 0.212 nan 8.380 nan 0.000 0.491 99 W N 0.781 122.139 121.300 0.096 0.000 2.715 99 W HA 0.409 5.069 4.660 -0.000 0.000 0.331 99 W C -1.721 174.736 176.519 -0.103 0.000 1.031 99 W CA -1.100 56.286 57.345 0.068 0.000 1.237 99 W CB 0.271 29.739 29.460 0.014 0.000 1.378 99 W HN -0.245 nan 8.180 nan 0.000 0.454 100 F N 3.573 123.826 119.950 0.504 0.000 2.577 100 F HA 0.539 5.065 4.527 -0.000 0.000 0.318 100 F C -0.746 175.185 175.800 0.218 0.000 1.065 100 F CA -0.795 57.424 58.000 0.366 0.000 0.929 100 F CB 1.447 40.621 39.000 0.290 0.000 1.237 100 F HN 0.064 nan 8.300 nan 0.000 0.468 101 W N 1.423 123.056 121.300 0.555 0.000 2.736 101 W HA 0.784 5.444 4.660 -0.000 0.000 0.335 101 W C -1.394 175.454 176.519 0.549 0.000 1.059 101 W CA -0.863 56.760 57.345 0.464 0.000 1.226 101 W CB 1.831 31.425 29.460 0.225 0.000 1.416 101 W HN 0.133 nan 8.180 nan 0.000 0.505 102 V N 1.959 122.306 119.914 0.722 0.000 2.604 102 V HA 0.356 4.476 4.120 -0.000 0.000 0.305 102 V C -0.582 175.853 176.094 0.569 0.000 1.043 102 V CA -1.222 61.423 62.300 0.574 0.000 0.888 102 V CB 1.707 33.777 31.823 0.411 0.000 0.995 102 V HN 0.542 nan 8.190 nan 0.000 0.429 103 E N 3.479 124.008 120.200 0.549 0.000 2.171 103 E HA 0.697 5.047 4.350 -0.000 0.000 0.271 103 E C -0.835 176.007 176.600 0.403 0.000 0.916 103 E CA -0.366 56.321 56.400 0.478 0.000 0.774 103 E CB 1.680 31.689 29.700 0.515 0.000 1.128 103 E HN 0.993 nan 8.360 nan 0.000 0.403 104 C N 2.163 121.738 119.300 0.460 0.000 3.320 104 C HA 0.699 5.159 4.460 -0.000 0.000 0.335 104 C C -1.169 174.141 174.990 0.534 0.000 1.430 104 C CA -1.112 58.150 59.018 0.407 0.000 1.271 104 C CB 1.313 29.253 27.740 0.334 0.000 1.609 104 C HN 0.695 nan 8.230 nan 0.000 0.457 105 R N 0.593 121.348 120.500 0.425 0.000 2.782 105 R HA 0.893 5.233 4.340 -0.000 0.000 0.258 105 R C 0.005 176.616 176.300 0.517 0.000 1.055 105 R CA 0.037 56.401 56.100 0.440 0.000 1.065 105 R CB 1.415 31.811 30.300 0.161 0.000 1.172 105 R HN 1.471 nan 8.270 nan 0.000 0.510 106 G N -0.173 108.884 108.800 0.428 0.000 2.742 106 G HA2 0.549 4.508 3.960 -0.000 0.000 0.296 106 G HA3 0.549 4.508 3.960 -0.000 0.000 0.296 106 G C -1.454 173.090 174.900 -0.593 0.000 1.436 106 G CA -0.616 44.400 45.100 -0.141 0.000 0.928 106 G HN 0.559 nan 8.290 nan 0.000 0.520 107 E N -0.325 119.053 120.200 -1.369 0.000 2.423 107 E HA 0.795 5.145 4.350 -0.000 0.000 0.280 107 E C -0.308 175.701 176.600 -0.986 0.000 1.030 107 E CA -0.976 54.833 56.400 -0.986 0.000 0.812 107 E CB 2.127 31.603 29.700 -0.373 0.000 1.313 107 E HN 1.713 nan 8.360 nan 0.000 0.456 108 G N -0.296 108.387 108.800 -0.195 0.000 2.316 108 G HA2 0.489 4.449 3.960 -0.000 0.000 0.296 108 G HA3 0.489 4.449 3.960 -0.000 0.000 0.296 108 G C -1.270 173.799 174.900 0.281 0.000 1.399 108 G CA -0.477 44.673 45.100 0.084 0.000 0.833 108 G HN 0.793 nan 8.290 nan 0.000 0.565 109 A N -0.450 122.489 122.820 0.198 0.000 2.531 109 A HA 0.540 4.860 4.320 -0.000 0.000 0.236 109 A C 0.185 177.865 177.584 0.160 0.000 1.062 109 A CA 0.322 52.446 52.037 0.146 0.000 0.760 109 A CB 0.200 19.236 19.000 0.061 0.000 0.995 109 A HN 1.519 nan 8.150 nan 0.000 0.501 110 I N 2.903 123.486 120.570 0.022 0.000 2.389 110 I HA 0.517 4.687 4.170 -0.000 0.000 0.288 110 I C -1.103 174.836 176.117 -0.296 0.000 0.999 110 I CA -0.641 60.493 61.300 -0.278 0.000 1.129 110 I CB 1.592 39.392 38.000 -0.333 0.000 1.288 110 I HN 0.290 nan 8.210 nan 0.000 0.444 111 V N 8.226 127.936 119.914 -0.340 0.000 2.383 111 V HA 0.371 4.490 4.120 -0.000 0.000 0.264 111 V C -0.422 175.698 176.094 0.044 0.000 1.001 111 V CA -0.390 61.834 62.300 -0.126 0.000 0.828 111 V CB 0.270 32.026 31.823 -0.112 0.000 1.069 111 V HN 0.521 nan 8.190 nan 0.000 0.451 112 F N 3.057 122.929 119.950 -0.131 0.000 2.421 112 F HA 0.518 5.045 4.527 -0.000 0.000 0.337 112 F C -1.772 174.067 175.800 0.065 0.000 1.105 112 F CA -2.759 55.228 58.000 -0.021 0.000 1.049 112 F CB 2.334 41.414 39.000 0.133 0.000 1.139 112 F HN 0.274 nan 8.300 nan 0.000 0.479 113 P HA 0.026 nan 4.420 nan 0.000 0.260 113 P C 0.466 177.793 177.300 0.046 0.000 1.172 113 P CA 1.006 64.157 63.100 0.084 0.000 0.760 113 P CB 0.270 31.991 31.700 0.034 0.000 0.773 114 G N 1.203 109.973 108.800 -0.050 0.000 2.159 114 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.256 114 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.256 114 G C -0.383 174.258 174.900 -0.432 0.000 0.977 114 G CA -0.311 44.646 45.100 -0.238 0.000 0.652 114 G HN 0.496 nan 8.290 nan 0.000 0.531 115 Y N 0.333 120.675 120.300 0.071 0.000 2.462 115 Y HA 0.569 5.119 4.550 -0.000 0.000 0.346 115 Y C -1.948 173.965 175.900 0.022 0.000 0.976 115 Y CA -2.415 55.716 58.100 0.051 0.000 1.044 115 Y CB 1.727 40.227 38.460 0.066 0.000 1.230 115 Y HN -0.022 nan 8.280 nan 0.000 0.455 116 P HA 0.013 nan 4.420 nan 0.000 0.266 116 P C -0.389 176.954 177.300 0.072 0.000 1.195 116 P CA -0.335 62.820 63.100 0.091 0.000 0.768 116 P CB 0.671 32.415 31.700 0.072 0.000 0.838 117 R N 1.419 121.943 120.500 0.039 0.000 2.583 117 R HA 0.343 4.683 4.340 -0.000 0.000 0.274 117 R C 0.301 176.606 176.300 0.008 0.000 0.998 117 R CA 0.637 56.742 56.100 0.009 0.000 1.081 117 R CB -0.239 30.064 30.300 0.006 0.000 0.940 117 R HN 0.746 nan 8.270 nan 0.000 0.413 118 G N 1.761 110.554 108.800 -0.010 0.000 2.949 118 G HA2 0.279 4.238 3.960 -0.000 0.000 0.285 118 G HA3 0.279 4.238 3.960 -0.000 0.000 0.285 118 G C -1.717 173.213 174.900 0.051 0.000 1.395 118 G CA -0.554 44.555 45.100 0.015 0.000 0.901 118 G HN 0.512 nan 8.290 nan 0.000 0.519 119 Q N -0.484 119.368 119.800 0.085 0.000 2.357 119 Q HA 0.511 4.851 4.340 -0.000 0.000 0.266 119 Q C -1.901 174.234 176.000 0.224 0.000 1.021 119 Q CA -0.778 55.104 55.803 0.132 0.000 0.784 119 Q CB 1.183 29.970 28.738 0.082 0.000 1.243 119 Q HN 0.510 nan 8.270 nan 0.000 0.465 120 Y N 4.360 124.758 120.300 0.164 0.000 2.320 120 Y HA 0.602 5.152 4.550 -0.000 0.000 0.334 120 Y C -1.001 175.074 175.900 0.292 0.000 1.055 120 Y CA -0.952 57.289 58.100 0.236 0.000 1.143 120 Y CB 0.739 39.406 38.460 0.345 0.000 1.193 120 Y HN 0.716 nan 8.280 nan 0.000 0.477 121 R N 4.955 125.463 120.500 0.012 0.000 2.673 121 R HA 0.677 5.017 4.340 -0.000 0.000 0.281 121 R C -1.971 174.230 176.300 -0.165 0.000 0.991 121 R CA -0.839 55.188 56.100 -0.121 0.000 0.896 121 R CB 1.725 32.004 30.300 -0.035 0.000 1.201 121 R HN 0.837 nan 8.270 nan 0.000 0.457 122 N N -0.298 118.330 118.700 -0.119 0.000 2.934 122 N HA 0.187 4.927 4.740 -0.000 0.000 0.253 122 N C -1.870 173.563 175.510 -0.129 0.000 1.466 122 N CA -0.849 52.061 53.050 -0.232 0.000 0.858 122 N CB 2.214 40.340 38.487 -0.602 0.000 1.459 122 N HN 0.705 nan 8.380 nan 0.000 0.532 123 H N 0.645 119.523 119.070 -0.320 0.000 2.489 123 H HA 0.439 4.995 4.556 -0.000 0.000 0.322 123 H C -1.242 173.893 175.328 -0.322 0.000 1.091 123 H CA -0.436 55.537 56.048 -0.124 0.000 1.291 123 H CB 0.616 30.347 29.762 -0.051 0.000 1.436 123 H HN 0.257 nan 8.280 nan 0.000 0.480 124 F N 4.162 124.350 119.950 0.396 0.000 2.563 124 F HA 0.376 4.903 4.527 -0.000 0.000 0.316 124 F C -0.825 175.064 175.800 0.149 0.000 1.076 124 F CA -0.845 57.285 58.000 0.216 0.000 0.921 124 F CB 1.633 40.783 39.000 0.249 0.000 1.209 124 F HN 0.279 nan 8.300 nan 0.000 0.462 125 L N 3.538 124.911 121.223 0.249 0.000 2.341 125 L HA 0.512 4.852 4.340 -0.000 0.000 0.278 125 L C -0.745 176.276 176.870 0.253 0.000 1.005 125 L CA -0.689 54.328 54.840 0.296 0.000 0.818 125 L CB 1.592 43.792 42.059 0.235 0.000 1.259 125 L HN 0.578 nan 8.230 nan 0.000 0.418 126 H N 1.352 120.618 119.070 0.327 0.000 2.495 126 H HA 0.325 4.881 4.556 -0.000 0.000 0.348 126 H C -0.789 174.487 175.328 -0.088 0.000 1.113 126 H CA -0.423 55.637 56.048 0.020 0.000 1.195 126 H CB 2.591 32.201 29.762 -0.252 0.000 1.521 126 H HN 0.456 nan 8.280 nan 0.000 0.509 127 S N 3.130 118.621 115.700 -0.348 0.000 2.451 127 S HA 0.537 5.007 4.470 -0.000 0.000 0.301 127 S C -1.156 172.973 174.600 -0.784 0.000 1.116 127 S CA -0.575 57.149 58.200 -0.793 0.000 1.093 127 S CB 0.002 62.670 63.200 -0.886 0.000 1.017 127 S HN 0.389 nan 8.310 nan 0.000 0.482 128 F N 3.774 123.485 119.950 -0.398 0.000 2.507 128 F HA 0.535 5.062 4.527 -0.000 0.000 0.328 128 F C 0.523 176.063 175.800 -0.434 0.000 1.136 128 F CA -0.771 56.959 58.000 -0.450 0.000 0.930 128 F CB 1.795 40.580 39.000 -0.359 0.000 1.166 128 F HN 0.371 nan 8.300 nan 0.000 0.436 129 R N 2.802 122.991 120.500 -0.518 0.000 2.589 129 R HA 0.686 5.026 4.340 -0.000 0.000 0.293 129 R C -1.501 174.524 176.300 -0.459 0.000 0.963 129 R CA -0.850 54.952 56.100 -0.496 0.000 0.905 129 R CB 2.039 31.872 30.300 -0.778 0.000 1.144 129 R HN 0.448 nan 8.270 nan 0.000 0.459 130 F N 0.384 120.263 119.950 -0.119 0.000 2.556 130 F HA 0.393 4.920 4.527 -0.000 0.000 0.327 130 F C 0.119 175.891 175.800 -0.048 0.000 1.059 130 F CA -0.588 57.377 58.000 -0.058 0.000 0.953 130 F CB 2.149 41.164 39.000 0.024 0.000 1.227 130 F HN 0.415 nan 8.300 nan 0.000 0.478 131 E N 1.590 121.892 120.200 0.169 0.000 2.313 131 E HA 0.216 4.566 4.350 -0.000 0.000 0.280 131 E C -1.099 175.565 176.600 0.108 0.000 0.898 131 E CA -0.552 55.907 56.400 0.098 0.000 0.803 131 E CB 0.702 30.421 29.700 0.032 0.000 1.286 131 E HN 0.685 nan 8.360 nan 0.000 0.401 132 N N 3.219 121.969 118.700 0.083 0.000 2.740 132 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 132 N C 0.598 176.143 175.510 0.059 0.000 1.062 132 N CA 1.630 54.706 53.050 0.042 0.000 0.704 132 N CB -1.271 37.234 38.487 0.031 0.000 0.968 132 N HN 1.050 nan 8.380 nan 0.000 0.547 133 G N -1.596 107.281 108.800 0.129 0.000 2.155 133 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.257 133 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.257 133 G C 0.081 175.225 174.900 0.407 0.000 0.983 133 G CA 0.895 46.132 45.100 0.229 0.000 0.676 133 G HN 0.467 nan 8.290 nan 0.000 0.528 134 L N -0.490 120.923 121.223 0.316 0.000 2.303 134 L HA 0.649 4.989 4.340 -0.000 0.000 0.266 134 L C 0.789 177.629 176.870 -0.051 0.000 1.011 134 L CA -1.520 53.426 54.840 0.176 0.000 0.818 134 L CB 1.683 43.797 42.059 0.092 0.000 1.326 134 L HN -0.014 nan 8.230 nan 0.000 0.435 135 I N 1.506 121.820 120.570 -0.427 0.000 2.421 135 I HA 0.018 4.188 4.170 -0.000 0.000 0.291 135 I C 1.030 176.894 176.117 -0.422 0.000 1.089 135 I CA 0.236 61.005 61.300 -0.885 0.000 1.354 135 I CB 0.869 38.046 38.000 -1.373 0.000 1.413 135 I HN 0.633 nan 8.210 nan 0.000 0.513 136 K N 5.181 125.374 120.400 -0.344 0.000 2.137 136 K HA 0.077 4.397 4.320 -0.000 0.000 0.202 136 K C 0.531 177.062 176.600 -0.115 0.000 1.052 136 K CA 0.919 57.120 56.287 -0.143 0.000 0.961 136 K CB 0.399 32.815 32.500 -0.139 0.000 0.741 136 K HN 0.640 nan 8.250 nan 0.000 0.452 137 E N 0.751 120.795 120.200 -0.261 0.000 2.294 137 E HA 0.045 4.395 4.350 -0.000 0.000 0.272 137 E C -1.849 174.509 176.600 -0.403 0.000 0.896 137 E CA -0.592 55.659 56.400 -0.248 0.000 0.802 137 E CB 1.333 30.842 29.700 -0.319 0.000 1.267 137 E HN 0.059 nan 8.360 nan 0.000 0.406 138 Q N 4.644 124.272 119.800 -0.287 0.000 2.293 138 Q HA 0.436 4.776 4.340 -0.000 0.000 0.261 138 Q C -1.300 174.369 176.000 -0.552 0.000 0.960 138 Q CA -0.445 55.027 55.803 -0.551 0.000 0.882 138 Q CB 1.302 29.812 28.738 -0.380 0.000 1.275 138 Q HN 0.612 nan 8.270 nan 0.000 0.445 139 R N 2.449 122.526 120.500 -0.705 0.000 2.575 139 R HA 0.327 4.667 4.340 -0.000 0.000 0.293 139 R C -0.987 175.029 176.300 -0.473 0.000 0.983 139 R CA -0.605 55.023 56.100 -0.787 0.000 0.887 139 R CB 2.166 31.637 30.300 -1.383 0.000 1.184 139 R HN 0.601 nan 8.270 nan 0.000 0.445 140 E N 3.525 123.536 120.200 -0.315 0.000 2.175 140 E HA 0.310 4.660 4.350 -0.000 0.000 0.278 140 E C -1.282 175.142 176.600 -0.293 0.000 0.969 140 E CA -0.526 55.731 56.400 -0.238 0.000 0.796 140 E CB 0.785 30.492 29.700 0.012 0.000 1.104 140 E HN 0.325 nan 8.360 nan 0.000 0.395 141 F N 5.094 125.073 119.950 0.048 0.000 2.477 141 F HA 0.384 4.911 4.527 -0.000 0.000 0.335 141 F C -0.020 175.812 175.800 0.053 0.000 1.130 141 F CA -0.793 57.268 58.000 0.102 0.000 0.948 141 F CB 1.260 40.322 39.000 0.104 0.000 1.154 141 F HN 0.452 nan 8.300 nan 0.000 0.439 142 M N 0.614 120.316 119.600 0.170 0.000 3.053 142 M HA 0.543 5.023 4.480 -0.000 0.000 0.281 142 M C -1.281 175.010 176.300 -0.015 0.000 1.304 142 M CA -0.911 54.375 55.300 -0.024 0.000 0.767 142 M CB 0.785 33.281 32.600 -0.174 0.000 1.730 142 M HN 0.180 nan 8.290 nan 0.000 0.437 143 N N 0.760 119.414 118.700 -0.077 0.000 2.500 143 N HA 0.451 5.191 4.740 -0.000 0.000 0.236 143 N C -2.275 173.172 175.510 -0.104 0.000 1.022 143 N CA -2.074 50.941 53.050 -0.059 0.000 0.935 143 N CB 0.772 39.232 38.487 -0.045 0.000 1.147 143 N HN 0.388 nan 8.380 nan 0.000 0.512 144 P HA -0.058 nan 4.420 nan 0.000 0.221 144 P C 1.049 177.882 177.300 -0.779 0.000 1.145 144 P CA 0.760 63.615 63.100 -0.408 0.000 0.795 144 P CB 0.215 31.669 31.700 -0.410 0.000 0.775 145 C N -0.388 118.625 119.300 -0.479 0.000 2.411 145 C HA -0.107 4.353 4.460 -0.000 0.000 0.279 145 C C 2.493 177.423 174.990 -0.099 0.000 1.288 145 C CA 0.869 59.734 59.018 -0.255 0.000 1.764 145 C CB -1.475 26.271 27.740 0.010 0.000 1.974 145 C HN 0.286 nan 8.230 nan 0.000 0.498 146 E N 0.250 120.423 120.200 -0.045 0.000 2.208 146 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 146 E C 2.067 178.762 176.600 0.157 0.000 0.988 146 E CA 0.751 57.209 56.400 0.098 0.000 0.828 146 E CB -0.539 29.243 29.700 0.137 0.000 0.763 146 E HN 0.759 nan 8.360 nan 0.000 0.478 147 Q N -0.428 119.370 119.800 -0.004 0.000 2.137 147 Q HA -0.097 4.242 4.340 -0.000 0.000 0.198 147 Q C 1.759 177.665 176.000 -0.158 0.000 0.960 147 Q CA 0.640 56.269 55.803 -0.290 0.000 0.847 147 Q CB -0.023 28.389 28.738 -0.543 0.000 0.915 147 Q HN 0.088 nan 8.270 nan 0.000 0.448 148 F N 1.090 120.984 119.950 -0.093 0.000 2.091 148 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 148 F C 2.403 178.160 175.800 -0.072 0.000 1.103 148 F CA 1.452 59.395 58.000 -0.095 0.000 1.228 148 F CB -0.885 38.097 39.000 -0.030 0.000 0.984 148 F HN 0.097 nan 8.300 nan 0.000 0.477 149 R N 0.259 120.866 120.500 0.179 0.000 2.103 149 R HA -0.184 4.156 4.340 -0.000 0.000 0.242 149 R C 2.473 178.817 176.300 0.074 0.000 1.142 149 R CA 1.930 58.101 56.100 0.118 0.000 0.960 149 R CB -0.681 29.688 30.300 0.115 0.000 0.858 149 R HN 0.422 nan 8.270 nan 0.000 0.439 150 S N 0.285 116.021 115.700 0.060 0.000 2.442 150 S HA -0.071 4.399 4.470 -0.000 0.000 0.236 150 S C 1.711 176.283 174.600 -0.046 0.000 1.007 150 S CA 0.900 59.125 58.200 0.042 0.000 0.965 150 S CB -0.110 63.149 63.200 0.099 0.000 0.773 150 S HN 0.273 nan 8.310 nan 0.000 0.504 151 L N 0.608 121.769 121.223 -0.103 0.000 2.607 151 L HA 0.391 4.731 4.340 -0.000 0.000 0.228 151 L C 1.762 178.639 176.870 0.011 0.000 1.123 151 L CA 0.303 55.052 54.840 -0.152 0.000 0.890 151 L CB -0.200 41.570 42.059 -0.482 0.000 1.103 151 L HN 0.561 nan 8.230 nan 0.000 0.468 152 G N 0.902 109.725 108.800 0.038 0.000 2.141 152 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.242 152 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.242 152 G C 0.203 175.147 174.900 0.074 0.000 0.982 152 G CA -0.247 44.896 45.100 0.072 0.000 0.662 152 G HN 0.269 nan 8.290 nan 0.000 0.527 153 I N 0.978 121.583 120.570 0.057 0.000 2.395 153 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 153 I C 0.805 176.925 176.117 0.004 0.000 1.023 153 I CA -0.722 60.590 61.300 0.020 0.000 1.350 153 I CB 1.209 39.172 38.000 -0.061 0.000 1.409 153 I HN 0.153 nan 8.210 nan 0.000 0.507 154 E N 4.997 125.184 120.200 -0.022 0.000 2.414 154 E HA 0.123 4.473 4.350 -0.000 0.000 0.263 154 E C -1.133 175.449 176.600 -0.030 0.000 1.000 154 E CA 0.014 56.407 56.400 -0.010 0.000 0.914 154 E CB 0.750 30.441 29.700 -0.014 0.000 0.948 154 E HN 0.295 nan 8.360 nan 0.000 0.444 155 V N 7.756 127.696 119.914 0.043 0.000 2.370 155 V HA 0.340 4.460 4.120 -0.000 0.000 0.283 155 V C -1.719 174.413 176.094 0.063 0.000 1.023 155 V CA -1.545 60.812 62.300 0.095 0.000 0.857 155 V CB 0.991 32.929 31.823 0.193 0.000 0.985 155 V HN 0.806 nan 8.190 nan 0.000 0.443 156 P HA 0.285 nan 4.420 nan 0.000 0.272 156 P C -0.652 176.680 177.300 0.053 0.000 1.230 156 P CA -0.355 62.769 63.100 0.040 0.000 0.788 156 P CB 1.159 32.877 31.700 0.030 0.000 0.949 157 E N 0.286 120.511 120.200 0.040 0.000 2.114 157 E HA 0.301 4.651 4.350 -0.000 0.000 0.266 157 E C -0.672 175.949 176.600 0.034 0.000 0.896 157 E CA -0.905 55.519 56.400 0.039 0.000 0.750 157 E CB 1.588 31.308 29.700 0.033 0.000 1.121 157 E HN 0.136 nan 8.360 nan 0.000 0.413 158 V N 4.289 124.225 119.914 0.036 0.000 2.521 158 V HA 0.054 4.174 4.120 -0.000 0.000 0.286 158 V C 0.385 176.493 176.094 0.024 0.000 1.034 158 V CA 0.123 62.441 62.300 0.030 0.000 1.045 158 V CB 0.199 32.041 31.823 0.031 0.000 0.974 158 V HN 0.568 nan 8.190 nan 0.000 0.480 159 R N 5.291 125.803 120.500 0.020 0.000 2.221 159 R HA 0.482 4.822 4.340 -0.000 0.000 0.327 159 R C -0.156 176.153 176.300 0.015 0.000 1.033 159 R CA -0.439 55.671 56.100 0.017 0.000 0.887 159 R CB 0.964 31.273 30.300 0.015 0.000 1.057 159 R HN 0.555 nan 8.270 nan 0.000 0.455 160 R N 2.514 123.022 120.500 0.013 0.000 2.937 160 R HA 0.122 4.462 4.340 -0.000 0.000 0.264 160 R C -0.885 175.420 176.300 0.009 0.000 1.334 160 R CA -0.639 55.467 56.100 0.011 0.000 1.516 160 R CB 0.376 30.683 30.300 0.011 0.000 1.187 160 R HN 0.539 nan 8.270 nan 0.000 0.609 161 D N 0.419 120.824 120.400 0.009 0.000 2.455 161 D HA 0.118 4.757 4.640 -0.000 0.000 0.241 161 D C 1.458 177.762 176.300 0.006 0.000 1.138 161 D CA 1.336 55.341 54.000 0.007 0.000 0.877 161 D CB 0.930 41.734 40.800 0.007 0.000 1.187 161 D HN 0.636 nan 8.370 nan 0.000 0.451 162 G N 1.454 110.258 108.800 0.005 0.000 2.184 162 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.264 162 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.264 162 G C 0.347 175.249 174.900 0.004 0.000 0.975 162 G CA 0.231 45.333 45.100 0.004 0.000 0.642 162 G HN 0.527 nan 8.290 nan 0.000 0.536 163 L N 2.606 123.832 121.223 0.005 0.000 2.534 163 L HA 0.546 4.885 4.340 -0.000 0.000 0.271 163 L C -1.090 175.783 176.870 0.004 0.000 1.178 163 L CA -1.326 53.517 54.840 0.004 0.000 0.907 163 L CB -0.014 42.048 42.059 0.006 0.000 1.164 163 L HN 0.072 nan 8.230 nan 0.000 0.482 164 P HA 0.303 nan 4.420 nan 0.000 0.272 164 P C -0.969 176.333 177.300 0.003 0.000 1.230 164 P CA -0.393 62.708 63.100 0.002 0.000 0.788 164 P CB 0.779 32.480 31.700 0.001 0.000 0.949 165 S N 0.000 115.702 115.700 0.003 0.000 2.498 165 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 165 S CA 0.000 58.202 58.200 0.004 0.000 1.107 165 S CB 0.000 63.203 63.200 0.005 0.000 0.593 165 S HN 0.000 nan 8.310 nan 0.000 0.517