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 1ha7_1_H DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVVS QADTRGEMLS TAQIDALSQM VAESNKRLDA VNRITSNAST DATA SEQUENCE IVSNAARSLF AEQPQLIAPG GXXXAYTSRR MAACLRDMEI ILRYVTYAVF DATA SEQUENCE AGDASVLEDR CLNGLRETYL ALGTPGSSVA VGVGKMKEAA LAIVNDPAGI DATA SEQUENCE TPGDCSALAS EIASYFDRAC AAVS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.039 176.300 -0.435 0.000 1.140 1 M CA 0.000 55.109 55.300 -0.319 0.000 0.988 1 M CB 0.000 32.534 32.600 -0.109 0.000 1.302 2 F N 0.125 120.091 119.950 0.026 0.000 2.603 2 F HA 0.716 5.243 4.527 0.000 0.000 0.317 2 F C -0.685 175.137 175.800 0.037 0.000 1.066 2 F CA -0.332 57.689 58.000 0.034 0.000 0.941 2 F CB 1.902 40.920 39.000 0.030 0.000 1.291 2 F HN 0.831 nan 8.300 nan 0.000 0.472 3 D N 0.378 120.945 120.400 0.278 0.000 2.467 3 D HA 0.534 5.174 4.640 -0.000 0.000 0.245 3 D C 0.642 176.989 176.300 0.077 0.000 1.038 3 D CA -0.597 53.497 54.000 0.157 0.000 1.038 3 D CB 0.996 41.901 40.800 0.176 0.000 1.278 3 D HN 0.531 nan 8.370 nan 0.000 0.564 4 A N -0.380 122.388 122.820 -0.087 0.000 1.927 4 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 4 A C 1.793 179.222 177.584 -0.259 0.000 1.185 4 A CA 1.491 53.382 52.037 -0.244 0.000 0.639 4 A CB -1.151 17.577 19.000 -0.454 0.000 0.820 4 A HN 0.537 nan 8.150 nan 0.000 0.451 5 F N 0.609 120.564 119.950 0.008 0.000 2.060 5 F HA -0.115 4.412 4.527 -0.000 0.000 0.295 5 F C 2.983 178.780 175.800 -0.006 0.000 1.120 5 F CA 1.841 59.839 58.000 -0.002 0.000 1.205 5 F CB -1.302 37.700 39.000 0.003 0.000 0.986 5 F HN 0.323 nan 8.300 nan 0.000 0.470 6 T N -1.722 112.979 114.554 0.246 0.000 2.929 6 T HA -0.179 4.171 4.350 -0.000 0.000 0.271 6 T C 1.808 176.465 174.700 -0.072 0.000 1.085 6 T CA 1.294 63.500 62.100 0.176 0.000 1.125 6 T CB -0.301 68.770 68.868 0.337 0.000 0.874 6 T HN 0.029 nan 8.240 nan 0.000 0.494 7 K N 1.416 121.719 120.400 -0.163 0.000 2.025 7 K HA 0.050 4.370 4.320 -0.000 0.000 0.207 7 K C 2.084 178.479 176.600 -0.341 0.000 1.049 7 K CA 1.316 57.309 56.287 -0.489 0.000 0.933 7 K CB -0.916 31.446 32.500 -0.231 0.000 0.714 7 K HN 0.310 nan 8.250 nan 0.000 0.438 8 V N 0.057 119.876 119.914 -0.158 0.000 2.358 8 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 8 V C 2.297 178.343 176.094 -0.080 0.000 1.047 8 V CA 1.518 63.759 62.300 -0.099 0.000 1.035 8 V CB -0.305 31.494 31.823 -0.040 0.000 0.658 8 V HN 0.121 nan 8.190 nan 0.000 0.452 9 V N 1.259 121.146 119.914 -0.044 0.000 2.287 9 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 9 V C 2.800 178.864 176.094 -0.051 0.000 1.053 9 V CA 2.524 64.814 62.300 -0.017 0.000 1.027 9 V CB -0.928 30.914 31.823 0.032 0.000 0.646 9 V HN 0.787 nan 8.190 nan 0.000 0.447 10 S N -0.295 115.329 115.700 -0.125 0.000 2.400 10 S HA -0.310 4.160 4.470 -0.000 0.000 0.232 10 S C 1.860 176.394 174.600 -0.111 0.000 1.025 10 S CA 1.801 59.925 58.200 -0.126 0.000 0.993 10 S CB -0.489 62.518 63.200 -0.321 0.000 0.808 10 S HN 0.731 nan 8.310 nan 0.000 0.478 11 Q N 0.873 120.589 119.800 -0.140 0.000 2.172 11 Q HA 0.192 4.532 4.340 -0.000 0.000 0.200 11 Q C 2.573 178.544 176.000 -0.049 0.000 0.964 11 Q CA 1.155 56.904 55.803 -0.090 0.000 0.855 11 Q CB -0.423 28.258 28.738 -0.096 0.000 0.918 11 Q HN 0.779 nan 8.270 nan 0.000 0.444 12 A N 1.077 123.872 122.820 -0.043 0.000 1.968 12 A HA -0.194 4.125 4.320 -0.000 0.000 0.217 12 A C 1.630 179.207 177.584 -0.011 0.000 1.169 12 A CA 1.633 53.657 52.037 -0.022 0.000 0.638 12 A CB -0.333 18.658 19.000 -0.014 0.000 0.812 12 A HN 0.310 nan 8.150 nan 0.000 0.446 13 D N -0.969 119.426 120.400 -0.009 0.000 2.183 13 D HA -0.085 4.555 4.640 -0.000 0.000 0.203 13 D C 1.827 178.129 176.300 0.004 0.000 0.969 13 D CA 1.702 55.705 54.000 0.004 0.000 0.842 13 D CB -0.105 40.705 40.800 0.015 0.000 0.957 13 D HN 0.314 nan 8.370 nan 0.000 0.484 14 T N -0.356 114.198 114.554 -0.001 0.000 2.833 14 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 14 T C 1.702 176.402 174.700 0.000 0.000 1.054 14 T CA 0.980 63.081 62.100 0.002 0.000 1.135 14 T CB -0.073 68.793 68.868 -0.003 0.000 0.869 14 T HN 0.231 nan 8.240 nan 0.000 0.466 15 R N 0.221 120.719 120.500 -0.004 0.000 2.317 15 R HA 0.287 4.627 4.340 -0.000 0.000 0.208 15 R C 1.591 177.891 176.300 -0.001 0.000 0.914 15 R CA 0.389 56.487 56.100 -0.003 0.000 1.060 15 R CB 0.263 30.559 30.300 -0.006 0.000 1.015 15 R HN 0.381 nan 8.270 nan 0.000 0.498 16 G N 2.164 110.965 108.800 0.001 0.000 2.249 16 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.273 16 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.273 16 G C -0.393 174.508 174.900 0.001 0.000 1.036 16 G CA 0.415 45.516 45.100 0.002 0.000 0.824 16 G HN 0.423 nan 8.290 nan 0.000 0.504 17 E N -0.806 119.393 120.200 -0.001 0.000 2.299 17 E HA 0.659 5.009 4.350 -0.000 0.000 0.265 17 E C 0.536 177.136 176.600 -0.000 0.000 0.911 17 E CA -1.065 55.334 56.400 -0.001 0.000 0.789 17 E CB 1.167 30.866 29.700 -0.003 0.000 1.246 17 E HN 0.300 nan 8.360 nan 0.000 0.427 18 M N 1.699 121.299 119.600 0.001 0.000 2.288 18 M HA 0.276 4.756 4.480 -0.000 0.000 0.334 18 M C -0.004 176.297 176.300 0.002 0.000 1.150 18 M CA -0.614 54.687 55.300 0.002 0.000 1.118 18 M CB 0.532 33.133 32.600 0.002 0.000 1.501 18 M HN 0.259 nan 8.290 nan 0.000 0.462 19 L N 1.659 122.885 121.223 0.005 0.000 2.514 19 L HA 0.020 4.360 4.340 -0.000 0.000 0.280 19 L C 0.926 177.799 176.870 0.005 0.000 1.223 19 L CA -0.020 54.824 54.840 0.006 0.000 0.864 19 L CB 0.032 42.101 42.059 0.016 0.000 1.118 19 L HN 0.886 nan 8.230 nan 0.000 0.494 20 S N 1.121 116.823 115.700 0.003 0.000 2.634 20 S HA 0.118 4.588 4.470 -0.000 0.000 0.261 20 S C 1.093 175.696 174.600 0.005 0.000 1.271 20 S CA -0.380 57.822 58.200 0.002 0.000 0.985 20 S CB 1.175 64.375 63.200 -0.001 0.000 0.968 20 S HN 0.625 nan 8.310 nan 0.000 0.568 21 T N 1.274 115.830 114.554 0.004 0.000 2.821 21 T HA -0.013 4.337 4.350 -0.000 0.000 0.267 21 T C 2.145 176.848 174.700 0.005 0.000 1.046 21 T CA 1.414 63.517 62.100 0.005 0.000 1.139 21 T CB -0.909 67.962 68.868 0.003 0.000 0.871 21 T HN 0.777 nan 8.240 nan 0.000 0.454 22 A N 1.341 124.162 122.820 0.002 0.000 1.902 22 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 22 A C 2.267 179.851 177.584 0.001 0.000 1.181 22 A CA 1.523 53.560 52.037 0.000 0.000 0.623 22 A CB -0.618 18.380 19.000 -0.003 0.000 0.818 22 A HN 0.522 nan 8.150 nan 0.000 0.443 23 Q N -0.656 119.145 119.800 0.002 0.000 2.119 23 Q HA -0.039 4.301 4.340 -0.000 0.000 0.201 23 Q C 1.986 177.996 176.000 0.017 0.000 0.972 23 Q CA 1.345 57.150 55.803 0.003 0.000 0.847 23 Q CB -0.243 28.496 28.738 0.002 0.000 0.903 23 Q HN 0.742 nan 8.270 nan 0.000 0.433 24 I N 0.814 121.397 120.570 0.022 0.000 2.252 24 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 24 I C 1.518 177.655 176.117 0.034 0.000 1.102 24 I CA 0.871 62.193 61.300 0.036 0.000 1.385 24 I CB -0.223 37.793 38.000 0.027 0.000 1.064 24 I HN 0.176 nan 8.210 nan 0.000 0.414 25 D N 1.240 121.652 120.400 0.020 0.000 2.117 25 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 25 D C 2.272 178.580 176.300 0.013 0.000 0.987 25 D CA 1.595 55.605 54.000 0.016 0.000 0.829 25 D CB -0.133 40.672 40.800 0.008 0.000 0.961 25 D HN 0.325 nan 8.370 nan 0.000 0.460 26 A N 0.825 123.648 122.820 0.005 0.000 1.908 26 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 26 A C 2.428 180.005 177.584 -0.013 0.000 1.181 26 A CA 1.003 53.035 52.037 -0.009 0.000 0.627 26 A CB -0.813 18.175 19.000 -0.019 0.000 0.818 26 A HN 0.206 nan 8.150 nan 0.000 0.445 27 L N -0.745 120.482 121.223 0.008 0.000 2.093 27 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 27 L C 2.899 179.817 176.870 0.080 0.000 1.085 27 L CA 1.377 56.229 54.840 0.021 0.000 0.755 27 L CB -0.358 41.782 42.059 0.135 0.000 0.904 27 L HN 0.510 nan 8.230 nan 0.000 0.435 28 S N -0.436 115.310 115.700 0.077 0.000 2.382 28 S HA -0.261 4.208 4.470 -0.000 0.000 0.228 28 S C 1.975 176.600 174.600 0.042 0.000 1.027 28 S CA 1.577 59.819 58.200 0.069 0.000 0.991 28 S CB -0.073 63.154 63.200 0.046 0.000 0.823 28 S HN 0.410 nan 8.310 nan 0.000 0.469 29 Q N 1.175 120.986 119.800 0.020 0.000 2.119 29 Q HA -0.013 4.327 4.340 -0.000 0.000 0.201 29 Q C 2.078 178.076 176.000 -0.003 0.000 0.972 29 Q CA 1.996 57.802 55.803 0.005 0.000 0.847 29 Q CB -0.585 28.150 28.738 -0.005 0.000 0.903 29 Q HN 0.713 nan 8.270 nan 0.000 0.433 30 M N -0.996 118.592 119.600 -0.020 0.000 2.132 30 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 30 M C 1.661 177.956 176.300 -0.009 0.000 1.065 30 M CA 1.383 56.655 55.300 -0.047 0.000 1.122 30 M CB -0.003 32.516 32.600 -0.136 0.000 1.365 30 M HN 0.169 nan 8.290 nan 0.000 0.411 31 V N 1.175 121.116 119.914 0.045 0.000 2.332 31 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 31 V C 2.638 178.756 176.094 0.041 0.000 1.055 31 V CA 2.022 64.372 62.300 0.084 0.000 1.038 31 V CB -1.401 30.498 31.823 0.127 0.000 0.651 31 V HN 0.673 nan 8.190 nan 0.000 0.450 32 A N -0.999 121.838 122.820 0.029 0.000 2.121 32 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 32 A C 2.018 179.609 177.584 0.012 0.000 1.154 32 A CA 1.179 53.227 52.037 0.018 0.000 0.679 32 A CB -0.223 18.786 19.000 0.015 0.000 0.795 32 A HN 0.565 nan 8.150 nan 0.000 0.458 33 E N -0.131 120.073 120.200 0.007 0.000 2.476 33 E HA -0.031 4.319 4.350 -0.000 0.000 0.199 33 E C 1.989 178.591 176.600 0.003 0.000 1.021 33 E CA 0.768 57.170 56.400 0.003 0.000 0.907 33 E CB -0.070 29.628 29.700 -0.003 0.000 0.974 33 E HN 0.745 nan 8.360 nan 0.000 0.489 34 S N 1.349 117.051 115.700 0.002 0.000 2.407 34 S HA -0.268 4.202 4.470 -0.000 0.000 0.235 34 S C 1.663 176.265 174.600 0.003 0.000 1.036 34 S CA 1.641 59.838 58.200 -0.006 0.000 1.013 34 S CB -0.600 62.599 63.200 -0.003 0.000 0.820 34 S HN 0.299 nan 8.310 nan 0.000 0.476 35 N N 1.638 120.345 118.700 0.012 0.000 2.084 35 N HA -0.075 4.665 4.740 -0.000 0.000 0.190 35 N C 1.892 177.417 175.510 0.025 0.000 1.030 35 N CA 1.463 54.525 53.050 0.019 0.000 0.849 35 N CB -0.177 38.321 38.487 0.019 0.000 1.012 35 N HN 0.516 nan 8.380 nan 0.000 0.423 36 K N 0.900 121.313 120.400 0.023 0.000 2.057 36 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 36 K C 2.124 178.747 176.600 0.039 0.000 1.049 36 K CA 0.807 57.111 56.287 0.028 0.000 0.931 36 K CB -0.141 32.373 32.500 0.023 0.000 0.714 36 K HN 0.185 nan 8.250 nan 0.000 0.440 37 R N 1.436 121.956 120.500 0.033 0.000 2.081 37 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 37 R C 2.183 178.524 176.300 0.068 0.000 1.131 37 R CA 1.221 57.348 56.100 0.044 0.000 0.960 37 R CB -0.215 30.093 30.300 0.012 0.000 0.856 37 R HN 0.133 nan 8.270 nan 0.000 0.436 38 L N 0.422 121.679 121.223 0.057 0.000 2.217 38 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 38 L C 1.953 178.879 176.870 0.093 0.000 1.107 38 L CA 0.807 55.703 54.840 0.094 0.000 0.783 38 L CB -0.406 41.700 42.059 0.078 0.000 0.919 38 L HN 0.223 nan 8.230 nan 0.000 0.442 39 D N 0.462 120.903 120.400 0.068 0.000 2.117 39 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 39 D C 2.246 178.589 176.300 0.071 0.000 0.982 39 D CA 1.470 55.506 54.000 0.061 0.000 0.828 39 D CB 0.165 40.993 40.800 0.047 0.000 0.967 39 D HN 0.287 nan 8.370 nan 0.000 0.464 40 A N 0.682 123.549 122.820 0.079 0.000 1.883 40 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 40 A C 2.561 180.209 177.584 0.107 0.000 1.186 40 A CA 1.357 53.449 52.037 0.092 0.000 0.624 40 A CB -0.786 18.275 19.000 0.102 0.000 0.822 40 A HN 0.154 nan 8.150 nan 0.000 0.444 41 V N 1.026 121.015 119.914 0.125 0.000 2.358 41 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 41 V C 2.454 178.606 176.094 0.097 0.000 1.047 41 V CA 2.141 64.521 62.300 0.134 0.000 1.035 41 V CB -0.972 30.979 31.823 0.213 0.000 0.658 41 V HN 0.792 nan 8.190 nan 0.000 0.452 42 N N 0.152 118.906 118.700 0.090 0.000 2.106 42 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 42 N C 2.132 177.674 175.510 0.053 0.000 1.029 42 N CA 1.207 54.297 53.050 0.065 0.000 0.848 42 N CB 0.031 38.555 38.487 0.062 0.000 1.007 42 N HN 0.416 nan 8.380 nan 0.000 0.423 43 R N 0.395 120.929 120.500 0.057 0.000 2.081 43 R HA -0.022 4.318 4.340 -0.000 0.000 0.235 43 R C 2.392 178.724 176.300 0.053 0.000 1.131 43 R CA 1.179 57.309 56.100 0.050 0.000 0.960 43 R CB -0.201 30.129 30.300 0.050 0.000 0.856 43 R HN 0.328 nan 8.270 nan 0.000 0.436 44 I N -0.054 120.558 120.570 0.069 0.000 2.202 44 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 44 I C 2.095 178.244 176.117 0.053 0.000 1.091 44 I CA 1.326 62.672 61.300 0.078 0.000 1.368 44 I CB -0.413 37.656 38.000 0.115 0.000 1.058 44 I HN 0.168 nan 8.210 nan 0.000 0.410 45 T N 0.078 114.656 114.554 0.041 0.000 2.746 45 T HA -0.146 4.203 4.350 -0.000 0.000 0.267 45 T C 2.008 176.718 174.700 0.016 0.000 1.039 45 T CA 1.720 63.830 62.100 0.017 0.000 1.142 45 T CB -0.203 68.671 68.868 0.010 0.000 0.866 45 T HN 0.256 nan 8.240 nan 0.000 0.444 46 S N 1.697 117.411 115.700 0.023 0.000 2.469 46 S HA -0.036 4.434 4.470 -0.000 0.000 0.238 46 S C 1.171 175.782 174.600 0.018 0.000 0.998 46 S CA 0.798 59.010 58.200 0.019 0.000 0.957 46 S CB -0.244 62.969 63.200 0.023 0.000 0.764 46 S HN 0.555 nan 8.310 nan 0.000 0.514 47 N N 0.034 118.747 118.700 0.022 0.000 2.291 47 N HA 0.424 5.164 4.740 -0.000 0.000 0.244 47 N C 1.011 176.534 175.510 0.021 0.000 1.216 47 N CA 0.312 53.373 53.050 0.020 0.000 0.879 47 N CB 0.452 38.952 38.487 0.022 0.000 1.167 47 N HN 0.225 nan 8.380 nan 0.000 0.515 48 A N 0.104 122.935 122.820 0.018 0.000 1.908 48 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 48 A C 2.164 179.757 177.584 0.015 0.000 1.181 48 A CA 1.747 53.794 52.037 0.017 0.000 0.627 48 A CB -0.538 18.462 19.000 -0.000 0.000 0.818 48 A HN 0.269 nan 8.150 nan 0.000 0.445 49 S N -0.731 114.976 115.700 0.011 0.000 2.382 49 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 49 S C 2.011 176.619 174.600 0.013 0.000 1.027 49 S CA 1.728 59.935 58.200 0.012 0.000 0.991 49 S CB -0.439 62.767 63.200 0.010 0.000 0.823 49 S HN 0.698 nan 8.310 nan 0.000 0.469 50 T N 2.288 116.849 114.554 0.012 0.000 2.857 50 T HA 0.149 4.499 4.350 -0.000 0.000 0.266 50 T C 1.725 176.428 174.700 0.005 0.000 1.048 50 T CA 0.723 62.828 62.100 0.009 0.000 1.139 50 T CB -0.267 68.606 68.868 0.007 0.000 0.874 50 T HN 0.292 nan 8.240 nan 0.000 0.455 51 I N 0.641 121.217 120.570 0.009 0.000 2.252 51 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 51 I C 2.415 178.534 176.117 0.003 0.000 1.102 51 I CA 0.911 62.215 61.300 0.006 0.000 1.385 51 I CB -0.331 37.685 38.000 0.028 0.000 1.064 51 I HN 0.088 nan 8.210 nan 0.000 0.414 52 V N 0.809 120.731 119.914 0.014 0.000 2.270 52 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 52 V C 2.660 178.754 176.094 0.001 0.000 1.043 52 V CA 2.232 64.539 62.300 0.012 0.000 1.014 52 V CB -0.631 31.205 31.823 0.022 0.000 0.645 52 V HN 0.584 nan 8.190 nan 0.000 0.447 53 S N 0.273 115.980 115.700 0.012 0.000 2.368 53 S HA -0.253 4.217 4.470 -0.000 0.000 0.225 53 S C 1.724 176.326 174.600 0.004 0.000 1.030 53 S CA 2.023 60.235 58.200 0.021 0.000 0.999 53 S CB -0.982 62.235 63.200 0.028 0.000 0.844 53 S HN 0.705 nan 8.310 nan 0.000 0.459 54 N N 2.074 120.769 118.700 -0.007 0.000 2.120 54 N HA -0.002 4.738 4.740 -0.000 0.000 0.188 54 N C 2.078 177.559 175.510 -0.049 0.000 1.024 54 N CA 1.024 54.063 53.050 -0.019 0.000 0.852 54 N CB -0.398 38.078 38.487 -0.019 0.000 1.003 54 N HN 0.596 nan 8.380 nan 0.000 0.424 55 A N 1.250 124.032 122.820 -0.064 0.000 1.873 55 A HA -0.001 4.319 4.320 -0.000 0.000 0.215 55 A C 2.335 179.808 177.584 -0.185 0.000 1.186 55 A CA 1.635 53.610 52.037 -0.103 0.000 0.616 55 A CB -0.852 18.098 19.000 -0.084 0.000 0.823 55 A HN 0.344 nan 8.150 nan 0.000 0.442 56 A N -0.149 122.551 122.820 -0.199 0.000 1.858 56 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 56 A C 2.246 179.545 177.584 -0.476 0.000 1.190 56 A CA 1.956 53.736 52.037 -0.428 0.000 0.617 56 A CB -0.576 18.326 19.000 -0.165 0.000 0.827 56 A HN 0.566 nan 8.150 nan 0.000 0.443 57 R N -0.426 120.018 120.500 -0.094 0.000 2.096 57 R HA -0.163 4.177 4.340 -0.000 0.000 0.240 57 R C 2.510 178.801 176.300 -0.016 0.000 1.139 57 R CA 2.045 58.177 56.100 0.053 0.000 0.952 57 R CB -0.455 29.881 30.300 0.059 0.000 0.854 57 R HN 0.501 nan 8.270 nan 0.000 0.436 58 S N 0.121 115.775 115.700 -0.077 0.000 2.368 58 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 58 S C 1.891 176.427 174.600 -0.107 0.000 1.030 58 S CA 1.323 59.482 58.200 -0.069 0.000 0.999 58 S CB -0.353 62.803 63.200 -0.073 0.000 0.844 58 S HN 0.391 nan 8.310 nan 0.000 0.459 59 L N 0.707 121.788 121.223 -0.238 0.000 2.042 59 L HA 0.038 4.378 4.340 -0.000 0.000 0.210 59 L C 1.802 178.573 176.870 -0.165 0.000 1.076 59 L CA 2.007 56.683 54.840 -0.274 0.000 0.749 59 L CB -1.008 40.771 42.059 -0.468 0.000 0.893 59 L HN 0.338 nan 8.230 nan 0.000 0.432 60 F N -0.060 119.889 119.950 -0.001 0.000 2.259 60 F HA 0.071 4.598 4.527 0.000 0.000 0.298 60 F C 2.534 178.335 175.800 0.002 0.000 1.088 60 F CA 0.684 58.686 58.000 0.003 0.000 1.358 60 F CB -1.605 37.400 39.000 0.008 0.000 1.040 60 F HN 0.192 nan 8.300 nan 0.000 0.505 61 A N -0.007 122.905 122.820 0.153 0.000 1.930 61 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 61 A C 2.131 179.749 177.584 0.057 0.000 1.175 61 A CA 1.533 53.623 52.037 0.089 0.000 0.627 61 A CB -0.650 18.382 19.000 0.054 0.000 0.815 61 A HN 0.405 nan 8.150 nan 0.000 0.443 62 E N -0.539 119.682 120.200 0.035 0.000 2.216 62 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 62 E C 0.232 176.851 176.600 0.031 0.000 0.988 62 E CA 0.626 57.038 56.400 0.019 0.000 0.834 62 E CB 0.042 29.738 29.700 -0.006 0.000 0.772 62 E HN 0.672 nan 8.360 nan 0.000 0.479 63 Q N 0.571 120.407 119.800 0.060 0.000 2.907 63 Q HA 0.129 4.469 4.340 -0.000 0.000 0.262 63 Q C -2.087 173.976 176.000 0.106 0.000 0.997 63 Q CA -1.422 54.423 55.803 0.070 0.000 0.797 63 Q CB 1.354 30.131 28.738 0.064 0.000 1.228 63 Q HN 0.069 nan 8.270 nan 0.000 0.466 64 P HA -0.265 nan 4.420 nan 0.000 0.221 64 P C 1.145 178.468 177.300 0.037 0.000 1.145 64 P CA 1.243 64.379 63.100 0.060 0.000 0.795 64 P CB 0.359 32.079 31.700 0.035 0.000 0.775 65 Q N 0.303 120.123 119.800 0.034 0.000 2.291 65 Q HA -0.102 4.237 4.340 -0.000 0.000 0.205 65 Q C 2.135 178.150 176.000 0.024 0.000 0.970 65 Q CA 1.116 56.927 55.803 0.014 0.000 0.876 65 Q CB -1.347 27.397 28.738 0.011 0.000 0.935 65 Q HN 0.310 nan 8.270 nan 0.000 0.455 66 L N 0.915 122.176 121.223 0.065 0.000 2.093 66 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 66 L C 2.481 179.360 176.870 0.015 0.000 1.085 66 L CA 1.298 56.186 54.840 0.081 0.000 0.755 66 L CB -0.395 41.793 42.059 0.215 0.000 0.904 66 L HN 0.290 nan 8.230 nan 0.000 0.435 67 I N -3.447 117.104 120.570 -0.032 0.000 3.968 67 I HA 0.307 4.477 4.170 -0.000 0.000 0.328 67 I C 1.173 177.292 176.117 0.004 0.000 1.290 67 I CA -0.413 60.842 61.300 -0.076 0.000 1.163 67 I CB -0.202 37.667 38.000 -0.218 0.000 1.024 67 I HN -0.050 nan 8.210 nan 0.000 0.413 68 A N 2.506 125.303 122.820 -0.040 0.000 2.445 68 A HA 0.419 4.739 4.320 -0.000 0.000 0.242 68 A C -2.285 175.124 177.584 -0.292 0.000 1.075 68 A CA -0.997 50.972 52.037 -0.114 0.000 0.777 68 A CB -0.706 18.240 19.000 -0.090 0.000 1.013 68 A HN 0.101 nan 8.150 nan 0.000 0.493 69 P HA 0.166 nan 4.420 nan 0.000 0.260 69 P C 1.059 177.998 177.300 -0.602 0.000 1.172 69 P CA 2.209 64.608 63.100 -1.167 0.000 0.760 69 P CB 0.430 31.686 31.700 -0.741 0.000 0.773 70 G N 2.009 110.514 108.800 -0.493 0.000 2.234 70 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.235 70 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.235 70 G C 0.690 175.574 174.900 -0.026 0.000 0.997 70 G CA -0.165 44.857 45.100 -0.130 0.000 0.623 70 G HN 0.870 nan 8.290 nan 0.000 0.514 76 Y N 2.409 122.652 120.300 -0.095 0.000 2.301 76 Y HA 0.485 5.035 4.550 -0.000 0.000 0.328 76 Y C 0.754 176.615 175.900 -0.065 0.000 1.242 76 Y CA 1.108 59.152 58.100 -0.093 0.000 1.323 76 Y CB 0.778 39.198 38.460 -0.067 0.000 1.266 76 Y HN 1.396 nan 8.280 nan 0.000 0.527 77 T N 1.048 114.977 114.554 -1.041 0.000 0.541 77 T HA -0.177 4.173 4.350 -0.000 0.000 0.774 77 T C 0.427 174.921 174.700 -0.343 0.000 0.992 77 T CA 0.116 61.781 62.100 -0.724 0.000 4.077 77 T CB -1.641 66.952 68.868 -0.459 0.000 2.303 77 T HN 0.834 nan 8.240 nan 0.000 0.398 78 S N 1.710 117.261 115.700 -0.249 0.000 2.359 78 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 78 S C 2.012 176.551 174.600 -0.101 0.000 1.035 78 S CA 1.569 59.681 58.200 -0.146 0.000 1.018 78 S CB -0.427 62.709 63.200 -0.107 0.000 0.876 78 S HN 0.815 nan 8.310 nan 0.000 0.448 79 R N 1.057 121.500 120.500 -0.094 0.000 2.083 79 R HA -0.058 4.282 4.340 -0.000 0.000 0.237 79 R C 2.488 178.765 176.300 -0.038 0.000 1.137 79 R CA 1.308 57.376 56.100 -0.054 0.000 0.951 79 R CB -0.094 30.179 30.300 -0.045 0.000 0.851 79 R HN 0.313 nan 8.270 nan 0.000 0.434 80 R N -0.297 120.170 120.500 -0.055 0.000 2.073 80 R HA -0.122 4.218 4.340 -0.000 0.000 0.229 80 R C 2.304 178.596 176.300 -0.013 0.000 1.120 80 R CA 1.479 57.565 56.100 -0.023 0.000 0.967 80 R CB -0.384 29.903 30.300 -0.022 0.000 0.862 80 R HN 0.227 nan 8.270 nan 0.000 0.436 81 M N 1.236 120.803 119.600 -0.054 0.000 2.080 81 M HA -0.121 4.359 4.480 -0.000 0.000 0.260 81 M C 2.154 178.467 176.300 0.021 0.000 1.068 81 M CA 1.922 57.198 55.300 -0.041 0.000 1.109 81 M CB -0.530 32.004 32.600 -0.110 0.000 1.342 81 M HN 0.111 nan 8.290 nan 0.000 0.405 82 A N -0.193 122.628 122.820 0.002 0.000 1.908 82 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 82 A C 2.413 180.021 177.584 0.040 0.000 1.181 82 A CA 2.410 54.459 52.037 0.020 0.000 0.627 82 A CB -1.538 17.463 19.000 0.002 0.000 0.818 82 A HN 0.716 nan 8.150 nan 0.000 0.445 83 A N -1.245 121.598 122.820 0.039 0.000 1.930 83 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 83 A C 2.406 180.040 177.584 0.083 0.000 1.175 83 A CA 1.665 53.737 52.037 0.058 0.000 0.627 83 A CB -1.381 17.653 19.000 0.057 0.000 0.815 83 A HN 0.852 nan 8.150 nan 0.000 0.443 84 C N -0.468 118.886 119.300 0.090 0.000 2.429 84 C HA -0.007 4.453 4.460 -0.000 0.000 0.277 84 C C 2.598 177.662 174.990 0.123 0.000 1.262 84 C CA 1.137 60.227 59.018 0.119 0.000 1.733 84 C CB -1.550 26.294 27.740 0.174 0.000 2.010 84 C HN 0.579 nan 8.230 nan 0.000 0.483 85 L N 0.531 121.828 121.223 0.123 0.000 2.083 85 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 85 L C 2.969 179.882 176.870 0.073 0.000 1.083 85 L CA 1.858 56.759 54.840 0.103 0.000 0.752 85 L CB -0.812 41.304 42.059 0.096 0.000 0.899 85 L HN 0.408 nan 8.230 nan 0.000 0.433 86 R N 0.310 120.851 120.500 0.069 0.000 2.081 86 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 86 R C 1.824 178.167 176.300 0.071 0.000 1.131 86 R CA 1.909 58.044 56.100 0.059 0.000 0.960 86 R CB -0.131 30.202 30.300 0.055 0.000 0.856 86 R HN 0.280 nan 8.270 nan 0.000 0.436 87 D N 0.237 120.694 120.400 0.094 0.000 2.123 87 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 87 D C 1.962 178.321 176.300 0.099 0.000 0.992 87 D CA 1.231 55.301 54.000 0.117 0.000 0.833 87 D CB -0.097 40.809 40.800 0.178 0.000 0.954 87 D HN 0.235 nan 8.370 nan 0.000 0.455 88 M N 0.406 120.054 119.600 0.080 0.000 2.065 88 M HA -0.151 4.329 4.480 -0.000 0.000 0.259 88 M C 2.215 178.550 176.300 0.058 0.000 1.069 88 M CA 1.295 56.634 55.300 0.065 0.000 1.110 88 M CB -1.060 31.565 32.600 0.041 0.000 1.328 88 M HN 0.132 nan 8.290 nan 0.000 0.405 89 E N 0.671 120.897 120.200 0.043 0.000 2.038 89 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 89 E C 2.084 178.685 176.600 0.001 0.000 1.000 89 E CA 1.361 57.771 56.400 0.017 0.000 0.803 89 E CB -0.097 29.610 29.700 0.012 0.000 0.750 89 E HN 0.432 nan 8.360 nan 0.000 0.448 90 I N 0.839 121.429 120.570 0.033 0.000 2.113 90 I HA -0.348 3.822 4.170 -0.000 0.000 0.242 90 I C 2.479 178.663 176.117 0.111 0.000 1.064 90 I CA 1.325 62.668 61.300 0.071 0.000 1.320 90 I CB -0.255 37.817 38.000 0.120 0.000 1.028 90 I HN 0.264 nan 8.210 nan 0.000 0.406 91 I N -0.200 120.425 120.570 0.091 0.000 2.226 91 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 91 I C 2.474 178.590 176.117 -0.002 0.000 1.100 91 I CA 1.015 62.360 61.300 0.074 0.000 1.374 91 I CB -0.280 37.767 38.000 0.078 0.000 1.057 91 I HN 0.251 nan 8.210 nan 0.000 0.413 92 L N 1.168 122.390 121.223 -0.002 0.000 2.042 92 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 92 L C 2.626 179.391 176.870 -0.175 0.000 1.076 92 L CA 1.823 56.641 54.840 -0.037 0.000 0.749 92 L CB -0.719 41.365 42.059 0.042 0.000 0.893 92 L HN 0.103 nan 8.230 nan 0.000 0.432 93 R N -1.998 118.354 120.500 -0.248 0.000 2.083 93 R HA -0.238 4.102 4.340 -0.000 0.000 0.237 93 R C 2.296 178.039 176.300 -0.928 0.000 1.137 93 R CA 2.101 57.868 56.100 -0.555 0.000 0.951 93 R CB -0.546 29.401 30.300 -0.588 0.000 0.851 93 R HN 0.421 nan 8.270 nan 0.000 0.434 94 Y N -0.377 119.574 120.300 -0.582 0.000 2.293 94 Y HA -0.140 4.409 4.550 -0.000 0.000 0.291 94 Y C 2.235 177.950 175.900 -0.309 0.000 1.137 94 Y CA 1.102 58.932 58.100 -0.450 0.000 1.202 94 Y CB -0.104 38.237 38.460 -0.197 0.000 0.990 94 Y HN -0.096 nan 8.280 nan 0.000 0.537 95 V N -0.213 119.577 119.914 -0.207 0.000 2.295 95 V HA -0.336 3.784 4.120 -0.000 0.000 0.246 95 V C 2.509 178.459 176.094 -0.240 0.000 1.049 95 V CA 2.503 64.616 62.300 -0.312 0.000 1.024 95 V CB -1.249 30.183 31.823 -0.651 0.000 0.648 95 V HN 0.634 nan 8.190 nan 0.000 0.447 96 T N -2.363 112.066 114.554 -0.208 0.000 2.803 96 T HA -0.268 4.082 4.350 -0.000 0.000 0.269 96 T C 1.866 176.593 174.700 0.045 0.000 1.052 96 T CA 1.724 63.781 62.100 -0.073 0.000 1.136 96 T CB -0.570 68.249 68.868 -0.081 0.000 0.864 96 T HN 0.390 nan 8.240 nan 0.000 0.467 97 Y N 2.217 122.434 120.300 -0.138 0.000 2.165 97 Y HA 0.194 4.744 4.550 -0.000 0.000 0.286 97 Y C 3.092 178.946 175.900 -0.076 0.000 1.155 97 Y CA 0.032 58.062 58.100 -0.117 0.000 1.164 97 Y CB -1.429 36.945 38.460 -0.144 0.000 0.978 97 Y HN 0.395 nan 8.280 nan 0.000 0.513 98 A N -0.641 122.136 122.820 -0.073 0.000 1.969 98 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 98 A C 2.482 179.833 177.584 -0.389 0.000 1.169 98 A CA 1.531 53.309 52.037 -0.433 0.000 0.635 98 A CB -0.993 17.366 19.000 -1.068 0.000 0.810 98 A HN 0.227 nan 8.150 nan 0.000 0.445 99 V N -1.232 118.604 119.914 -0.131 0.000 2.358 99 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 99 V C 2.249 178.448 176.094 0.175 0.000 1.047 99 V CA 2.030 64.424 62.300 0.157 0.000 1.035 99 V CB -0.973 30.966 31.823 0.193 0.000 0.658 99 V HN 0.647 nan 8.190 nan 0.000 0.452 100 F N 1.608 121.574 119.950 0.027 0.000 2.102 100 F HA -0.104 4.423 4.527 0.000 0.000 0.298 100 F C 2.256 178.072 175.800 0.026 0.000 1.105 100 F CA 1.659 59.681 58.000 0.036 0.000 1.239 100 F CB -0.373 38.651 39.000 0.041 0.000 0.991 100 F HN 0.063 nan 8.300 nan 0.000 0.474 101 A N -0.199 122.760 122.820 0.232 0.000 2.067 101 A HA 0.246 4.566 4.320 -0.000 0.000 0.217 101 A C 1.886 179.472 177.584 0.003 0.000 1.156 101 A CA 0.951 53.050 52.037 0.103 0.000 0.683 101 A CB -1.441 17.648 19.000 0.149 0.000 0.808 101 A HN 1.095 nan 8.150 nan 0.000 0.455 102 G N -1.044 107.771 108.800 0.023 0.000 2.176 102 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.252 102 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.252 102 G C -0.241 174.714 174.900 0.091 0.000 1.024 102 G CA 0.635 45.764 45.100 0.049 0.000 0.755 102 G HN 0.789 nan 8.290 nan 0.000 0.507 103 D N -2.120 118.324 120.400 0.073 0.000 2.736 103 D HA 0.683 5.323 4.640 -0.000 0.000 0.223 103 D C 0.733 177.028 176.300 -0.007 0.000 1.231 103 D CA 0.344 54.407 54.000 0.104 0.000 0.818 103 D CB 0.801 41.669 40.800 0.114 0.000 1.587 103 D HN 0.486 nan 8.370 nan 0.000 0.463 104 A N 1.448 124.332 122.820 0.107 0.000 2.251 104 A HA 0.074 4.394 4.320 -0.000 0.000 0.209 104 A C 1.883 179.491 177.584 0.040 0.000 1.187 104 A CA 1.065 53.119 52.037 0.029 0.000 0.823 104 A CB -0.559 18.596 19.000 0.257 0.000 0.846 104 A HN 0.539 nan 8.150 nan 0.000 0.486 105 S N -0.155 115.596 115.700 0.085 0.000 2.374 105 S HA -0.199 4.271 4.470 -0.000 0.000 0.227 105 S C 1.812 176.432 174.600 0.032 0.000 1.037 105 S CA 1.521 59.770 58.200 0.081 0.000 1.024 105 S CB -1.152 62.135 63.200 0.145 0.000 0.861 105 S HN 0.589 nan 8.310 nan 0.000 0.456 106 V N 1.377 121.318 119.914 0.044 0.000 2.343 106 V HA -0.083 4.037 4.120 -0.000 0.000 0.247 106 V C 2.329 178.486 176.094 0.105 0.000 1.051 106 V CA 1.985 64.340 62.300 0.091 0.000 1.036 106 V CB -0.552 31.361 31.823 0.150 0.000 0.654 106 V HN 0.553 nan 8.190 nan 0.000 0.451 107 L N 0.388 121.652 121.223 0.068 0.000 2.005 107 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 107 L C 2.522 179.337 176.870 -0.093 0.000 1.072 107 L CA 2.208 57.047 54.840 -0.003 0.000 0.744 107 L CB -1.106 40.937 42.059 -0.027 0.000 0.895 107 L HN 0.334 nan 8.230 nan 0.000 0.433 108 E N -0.013 120.164 120.200 -0.038 0.000 2.051 108 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 108 E C 1.911 178.468 176.600 -0.071 0.000 0.991 108 E CA 1.545 57.921 56.400 -0.039 0.000 0.799 108 E CB -0.355 29.350 29.700 0.008 0.000 0.748 108 E HN 0.593 nan 8.360 nan 0.000 0.449 109 D N 0.261 120.624 120.400 -0.061 0.000 2.097 109 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 109 D C 1.869 178.100 176.300 -0.115 0.000 0.984 109 D CA 1.105 55.062 54.000 -0.072 0.000 0.826 109 D CB -0.124 40.642 40.800 -0.057 0.000 0.973 109 D HN 0.123 nan 8.370 nan 0.000 0.460 110 R N -1.096 119.301 120.500 -0.171 0.000 2.308 110 R HA 0.250 4.590 4.340 -0.000 0.000 0.202 110 R C 1.560 177.556 176.300 -0.507 0.000 0.898 110 R CA 0.029 55.976 56.100 -0.255 0.000 1.046 110 R CB 0.368 30.598 30.300 -0.118 0.000 1.026 110 R HN 0.193 nan 8.270 nan 0.000 0.512 111 C N -0.439 118.515 119.300 -0.577 0.000 2.426 111 C HA 0.304 4.764 4.460 -0.000 0.000 0.436 111 C C 1.907 176.724 174.990 -0.289 0.000 1.380 111 C CA -0.152 58.518 59.018 -0.579 0.000 2.446 111 C CB -0.268 26.979 27.740 -0.822 0.000 2.794 111 C HN 0.354 nan 8.230 nan 0.000 0.559 112 L N 1.183 122.282 121.223 -0.206 0.000 2.375 112 L HA 0.146 4.486 4.340 -0.000 0.000 0.215 112 L C 1.001 177.807 176.870 -0.108 0.000 1.108 112 L CA 0.422 55.188 54.840 -0.124 0.000 0.830 112 L CB -0.744 41.275 42.059 -0.067 0.000 0.959 112 L HN 0.449 nan 8.230 nan 0.000 0.457 113 N N 0.882 119.516 118.700 -0.110 0.000 2.452 113 N HA 0.051 4.791 4.740 -0.000 0.000 0.266 113 N C 1.060 176.513 175.510 -0.096 0.000 1.209 113 N CA 0.750 53.749 53.050 -0.084 0.000 0.929 113 N CB 0.573 39.016 38.487 -0.073 0.000 1.063 113 N HN 0.302 nan 8.380 nan 0.000 0.472 114 G N 2.940 111.692 108.800 -0.081 0.000 2.184 114 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.264 114 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.264 114 G C 0.728 175.548 174.900 -0.134 0.000 0.975 114 G CA 0.374 45.421 45.100 -0.087 0.000 0.642 114 G HN 0.570 nan 8.290 nan 0.000 0.536 115 L N 0.901 122.021 121.223 -0.171 0.000 2.046 115 L HA 0.180 4.519 4.340 -0.000 0.000 0.208 115 L C 2.683 179.358 176.870 -0.326 0.000 1.077 115 L CA 2.965 57.619 54.840 -0.309 0.000 0.747 115 L CB -0.607 41.280 42.059 -0.288 0.000 0.896 115 L HN 0.435 nan 8.230 nan 0.000 0.432 116 R N -0.597 119.831 120.500 -0.120 0.000 2.081 116 R HA -0.207 4.133 4.340 -0.000 0.000 0.235 116 R C 2.032 178.333 176.300 0.002 0.000 1.131 116 R CA 1.786 57.888 56.100 0.003 0.000 0.960 116 R CB -0.087 30.233 30.300 0.033 0.000 0.856 116 R HN 0.394 nan 8.270 nan 0.000 0.436 117 E N -0.564 119.614 120.200 -0.037 0.000 2.110 117 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 117 E C 1.890 178.472 176.600 -0.029 0.000 0.988 117 E CA 1.853 58.240 56.400 -0.021 0.000 0.804 117 E CB -0.191 29.491 29.700 -0.030 0.000 0.745 117 E HN 0.298 nan 8.360 nan 0.000 0.458 118 T N 0.034 114.526 114.554 -0.103 0.000 2.708 118 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 118 T C 1.209 175.908 174.700 -0.000 0.000 1.037 118 T CA 1.171 63.202 62.100 -0.116 0.000 1.146 118 T CB -0.337 68.371 68.868 -0.267 0.000 0.865 118 T HN 0.160 nan 8.240 nan 0.000 0.435 119 Y N 0.852 121.156 120.300 0.007 0.000 2.242 119 Y HA 0.098 4.648 4.550 -0.000 0.000 0.291 119 Y C 2.128 178.036 175.900 0.013 0.000 1.137 119 Y CA -0.382 57.725 58.100 0.013 0.000 1.181 119 Y CB -1.061 37.407 38.460 0.015 0.000 0.989 119 Y HN 0.115 nan 8.280 nan 0.000 0.527 120 L N 0.393 121.717 121.223 0.168 0.000 2.046 120 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 120 L C 2.262 179.177 176.870 0.074 0.000 1.077 120 L CA 2.109 57.007 54.840 0.097 0.000 0.747 120 L CB -1.101 40.997 42.059 0.065 0.000 0.896 120 L HN 0.087 nan 8.230 nan 0.000 0.432 121 A N -0.952 121.906 122.820 0.064 0.000 2.015 121 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 121 A C 2.176 179.794 177.584 0.057 0.000 1.163 121 A CA 1.690 53.755 52.037 0.047 0.000 0.646 121 A CB -0.653 18.364 19.000 0.029 0.000 0.806 121 A HN 0.526 nan 8.150 nan 0.000 0.448 122 L N -2.031 119.245 121.223 0.087 0.000 2.416 122 L HA 0.237 4.577 4.340 -0.000 0.000 0.216 122 L C 1.720 178.633 176.870 0.073 0.000 1.098 122 L CA 0.652 55.544 54.840 0.087 0.000 0.840 122 L CB -0.042 42.096 42.059 0.132 0.000 0.981 122 L HN 0.535 nan 8.230 nan 0.000 0.462 123 G N 0.105 108.949 108.800 0.074 0.000 2.132 123 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.234 123 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.234 123 G C 0.269 175.188 174.900 0.032 0.000 0.989 123 G CA 0.123 45.251 45.100 0.048 0.000 0.676 123 G HN 0.217 nan 8.290 nan 0.000 0.522 124 T N 3.530 118.107 114.554 0.038 0.000 2.761 124 T HA 0.473 4.823 4.350 -0.000 0.000 0.296 124 T C -1.643 172.974 174.700 -0.138 0.000 0.934 124 T CA -0.387 61.672 62.100 -0.069 0.000 1.091 124 T CB 1.680 70.459 68.868 -0.149 0.000 0.896 124 T HN 0.208 nan 8.240 nan 0.000 0.515 125 P HA 0.110 nan 4.420 nan 0.000 0.264 125 P C 1.192 178.382 177.300 -0.183 0.000 1.537 125 P CA -0.115 62.925 63.100 -0.101 0.000 1.189 125 P CB 0.075 31.742 31.700 -0.055 0.000 1.687 126 G N 3.751 112.445 108.800 -0.177 0.000 2.475 126 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.220 126 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.220 126 G C 1.656 176.525 174.900 -0.050 0.000 1.125 126 G CA 1.024 46.033 45.100 -0.152 0.000 0.755 126 G HN 0.531 nan 8.290 nan 0.000 0.565 127 S N 0.379 116.066 115.700 -0.022 0.000 2.400 127 S HA -0.088 4.382 4.470 -0.000 0.000 0.232 127 S C 2.358 176.945 174.600 -0.023 0.000 1.025 127 S CA 1.816 60.012 58.200 -0.006 0.000 0.993 127 S CB -0.387 62.813 63.200 -0.000 0.000 0.808 127 S HN 0.214 nan 8.310 nan 0.000 0.478 128 S N 0.941 116.612 115.700 -0.048 0.000 2.428 128 S HA 0.086 4.556 4.470 -0.000 0.000 0.230 128 S C 1.819 176.381 174.600 -0.063 0.000 1.014 128 S CA 0.878 59.048 58.200 -0.049 0.000 0.957 128 S CB -0.339 62.838 63.200 -0.040 0.000 0.784 128 S HN 0.451 nan 8.310 nan 0.000 0.499 129 V N 1.964 121.827 119.914 -0.085 0.000 2.427 129 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 129 V C 2.625 178.720 176.094 0.001 0.000 1.051 129 V CA 1.574 63.840 62.300 -0.057 0.000 1.048 129 V CB -1.139 30.640 31.823 -0.072 0.000 0.666 129 V HN 0.521 nan 8.190 nan 0.000 0.456 130 A N 0.069 122.897 122.820 0.013 0.000 1.877 130 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 130 A C 2.397 179.988 177.584 0.011 0.000 1.186 130 A CA 2.144 54.201 52.037 0.033 0.000 0.620 130 A CB -0.756 18.265 19.000 0.034 0.000 0.822 130 A HN 0.329 nan 8.150 nan 0.000 0.443 131 V N 0.037 119.943 119.914 -0.013 0.000 2.332 131 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 131 V C 2.803 178.868 176.094 -0.048 0.000 1.055 131 V CA 2.036 64.317 62.300 -0.030 0.000 1.038 131 V CB -1.548 30.251 31.823 -0.040 0.000 0.651 131 V HN 0.628 nan 8.190 nan 0.000 0.450 132 G N -0.297 108.467 108.800 -0.060 0.000 2.421 132 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 132 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 132 G C 1.680 176.562 174.900 -0.031 0.000 1.171 132 G CA 1.183 46.235 45.100 -0.080 0.000 0.775 132 G HN 0.378 nan 8.290 nan 0.000 0.543 133 V N 1.673 121.601 119.914 0.024 0.000 2.332 133 V HA -0.103 4.016 4.120 -0.000 0.000 0.248 133 V C 3.163 179.279 176.094 0.037 0.000 1.055 133 V CA 2.025 64.384 62.300 0.099 0.000 1.038 133 V CB -1.093 30.826 31.823 0.161 0.000 0.651 133 V HN 0.449 nan 8.190 nan 0.000 0.450 134 G N -0.276 108.524 108.800 -0.001 0.000 2.440 134 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.218 134 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.218 134 G C 1.665 176.492 174.900 -0.123 0.000 1.154 134 G CA 1.015 46.082 45.100 -0.055 0.000 0.767 134 G HN 0.493 nan 8.290 nan 0.000 0.552 135 K N -0.406 119.933 120.400 -0.102 0.000 2.057 135 K HA 0.102 4.422 4.320 -0.000 0.000 0.206 135 K C 2.652 179.159 176.600 -0.154 0.000 1.050 135 K CA 1.053 57.271 56.287 -0.116 0.000 0.935 135 K CB -0.215 32.227 32.500 -0.098 0.000 0.715 135 K HN 0.281 nan 8.250 nan 0.000 0.439 136 M N 0.868 120.381 119.600 -0.145 0.000 2.213 136 M HA -0.171 4.309 4.480 -0.000 0.000 0.263 136 M C 2.305 178.314 176.300 -0.485 0.000 1.062 136 M CA 1.397 56.602 55.300 -0.159 0.000 1.105 136 M CB -0.222 32.398 32.600 0.034 0.000 1.385 136 M HN 0.097 nan 8.290 nan 0.000 0.417 137 K N 1.333 121.263 120.400 -0.783 0.000 1.985 137 K HA -0.229 4.091 4.320 -0.000 0.000 0.210 137 K C 1.840 178.080 176.600 -0.601 0.000 1.047 137 K CA 2.096 57.605 56.287 -1.296 0.000 0.932 137 K CB -0.175 31.817 32.500 -0.847 0.000 0.716 137 K HN 0.503 nan 8.250 nan 0.000 0.439 138 E N 0.154 120.153 120.200 -0.335 0.000 2.110 138 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 138 E C 1.853 178.360 176.600 -0.155 0.000 0.988 138 E CA 1.183 57.467 56.400 -0.193 0.000 0.804 138 E CB -0.320 29.302 29.700 -0.130 0.000 0.745 138 E HN 0.366 nan 8.360 nan 0.000 0.458 139 A N 1.754 124.478 122.820 -0.159 0.000 1.898 139 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 139 A C 2.539 180.073 177.584 -0.084 0.000 1.181 139 A CA 1.829 53.805 52.037 -0.100 0.000 0.620 139 A CB -0.853 18.098 19.000 -0.083 0.000 0.819 139 A HN 0.441 nan 8.150 nan 0.000 0.442 140 A N -0.227 122.517 122.820 -0.126 0.000 1.902 140 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 140 A C 2.171 179.749 177.584 -0.010 0.000 1.181 140 A CA 1.497 53.514 52.037 -0.034 0.000 0.623 140 A CB -0.619 18.394 19.000 0.023 0.000 0.818 140 A HN 0.469 nan 8.150 nan 0.000 0.443 141 L N -0.852 120.332 121.223 -0.066 0.000 2.083 141 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 141 L C 3.079 179.941 176.870 -0.014 0.000 1.083 141 L CA 1.009 55.836 54.840 -0.022 0.000 0.752 141 L CB -0.547 41.483 42.059 -0.050 0.000 0.899 141 L HN 0.446 nan 8.230 nan 0.000 0.433 142 A N 0.161 122.962 122.820 -0.032 0.000 1.933 142 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 142 A C 2.213 179.794 177.584 -0.005 0.000 1.175 142 A CA 1.402 53.426 52.037 -0.020 0.000 0.628 142 A CB -0.562 18.421 19.000 -0.029 0.000 0.814 142 A HN 0.352 nan 8.150 nan 0.000 0.444 143 I N -0.715 119.855 120.570 0.000 0.000 2.252 143 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 143 I C 2.308 178.440 176.117 0.025 0.000 1.102 143 I CA 0.893 62.202 61.300 0.014 0.000 1.385 143 I CB -0.169 37.843 38.000 0.020 0.000 1.064 143 I HN 0.148 nan 8.210 nan 0.000 0.414 144 V N 1.032 120.967 119.914 0.035 0.000 2.358 144 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 144 V C 1.798 177.910 176.094 0.031 0.000 1.047 144 V CA 1.668 63.994 62.300 0.044 0.000 1.035 144 V CB -0.705 31.156 31.823 0.063 0.000 0.658 144 V HN 0.462 nan 8.190 nan 0.000 0.452 145 N N 0.152 118.864 118.700 0.021 0.000 2.521 145 N HA -0.051 4.689 4.740 -0.000 0.000 0.188 145 N C 0.559 176.075 175.510 0.011 0.000 1.146 145 N CA 0.254 53.312 53.050 0.014 0.000 0.893 145 N CB -0.388 38.103 38.487 0.007 0.000 0.975 145 N HN 0.475 nan 8.380 nan 0.000 0.451 146 D N 2.195 122.602 120.400 0.012 0.000 2.389 146 D HA -0.009 4.631 4.640 -0.000 0.000 0.263 146 D C -1.062 175.244 176.300 0.011 0.000 1.255 146 D CA -1.448 52.557 54.000 0.009 0.000 0.914 146 D CB 1.023 41.830 40.800 0.011 0.000 1.116 146 D HN 0.156 nan 8.370 nan 0.000 0.502 147 P HA -0.045 nan 4.420 nan 0.000 0.222 147 P C 0.098 177.403 177.300 0.009 0.000 1.147 147 P CA 0.236 63.341 63.100 0.008 0.000 0.790 147 P CB 0.159 31.863 31.700 0.006 0.000 0.780 148 A N 0.153 122.978 122.820 0.008 0.000 2.371 148 A HA 0.507 4.827 4.320 -0.000 0.000 0.257 148 A C 1.267 178.857 177.584 0.010 0.000 1.089 148 A CA 0.333 52.375 52.037 0.008 0.000 0.794 148 A CB -0.778 18.226 19.000 0.007 0.000 1.029 148 A HN 0.286 nan 8.150 nan 0.000 0.488 149 G N -0.055 108.751 108.800 0.010 0.000 2.246 149 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.273 149 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.273 149 G C -0.196 174.712 174.900 0.013 0.000 1.055 149 G CA 0.728 45.834 45.100 0.011 0.000 0.851 149 G HN 1.640 nan 8.290 nan 0.000 0.500 150 I N -1.060 119.518 120.570 0.013 0.000 2.800 150 I HA 0.353 4.522 4.170 -0.000 0.000 0.294 150 I C 0.153 176.278 176.117 0.013 0.000 1.538 150 I CA -0.765 60.544 61.300 0.015 0.000 1.010 150 I CB 1.454 39.464 38.000 0.017 0.000 1.381 150 I HN 0.027 nan 8.210 nan 0.000 0.462 151 T N 7.109 121.670 114.554 0.013 0.000 2.831 151 T HA 0.160 4.510 4.350 -0.000 0.000 0.291 151 T C -2.310 172.396 174.700 0.011 0.000 0.981 151 T CA -0.227 61.880 62.100 0.011 0.000 1.174 151 T CB -0.224 68.651 68.868 0.012 0.000 0.929 151 T HN 0.306 nan 8.240 nan 0.000 0.532 152 P HA 0.459 nan 4.420 nan 0.000 0.268 152 P C 0.271 177.576 177.300 0.008 0.000 1.208 152 P CA 0.108 63.214 63.100 0.008 0.000 0.777 152 P CB 0.504 32.208 31.700 0.007 0.000 0.875 153 G N 0.191 108.996 108.800 0.008 0.000 2.325 153 G HA2 0.315 4.275 3.960 -0.000 0.000 0.297 153 G HA3 0.315 4.275 3.960 -0.000 0.000 0.297 153 G C -2.090 172.814 174.900 0.008 0.000 1.448 153 G CA -0.687 44.417 45.100 0.008 0.000 0.838 153 G HN 0.485 nan 8.290 nan 0.000 0.579 154 D N -0.828 119.575 120.400 0.006 0.000 2.313 154 D HA 0.521 5.161 4.640 -0.000 0.000 0.239 154 D C 0.680 176.984 176.300 0.007 0.000 1.142 154 D CA -0.292 53.711 54.000 0.005 0.000 0.847 154 D CB 0.804 41.606 40.800 0.003 0.000 1.082 154 D HN 0.398 nan 8.370 nan 0.000 0.480 155 C N 2.959 122.264 119.300 0.009 0.000 2.760 155 C HA 0.192 4.651 4.460 -0.000 0.000 0.293 155 C C 2.141 177.137 174.990 0.010 0.000 1.383 155 C CA -0.351 58.674 59.018 0.013 0.000 1.771 155 C CB -1.318 26.434 27.740 0.020 0.000 2.353 155 C HN 0.660 nan 8.230 nan 0.000 0.578 156 S N 2.066 117.769 115.700 0.004 0.000 2.365 156 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 156 S C 2.288 176.885 174.600 -0.004 0.000 1.039 156 S CA 1.892 60.092 58.200 -0.000 0.000 1.033 156 S CB -0.226 62.972 63.200 -0.003 0.000 0.887 156 S HN 0.798 nan 8.310 nan 0.000 0.447 157 A N 1.163 123.979 122.820 -0.006 0.000 1.877 157 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 157 A C 2.146 179.722 177.584 -0.014 0.000 1.186 157 A CA 1.503 53.531 52.037 -0.014 0.000 0.620 157 A CB -0.805 18.186 19.000 -0.014 0.000 0.822 157 A HN 0.408 nan 8.150 nan 0.000 0.443 158 L N -0.203 121.021 121.223 0.001 0.000 2.046 158 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 158 L C 2.699 179.583 176.870 0.022 0.000 1.077 158 L CA 2.223 57.073 54.840 0.016 0.000 0.747 158 L CB -0.756 41.322 42.059 0.031 0.000 0.896 158 L HN 0.355 nan 8.230 nan 0.000 0.432 159 A N -1.767 121.066 122.820 0.022 0.000 1.972 159 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 159 A C 2.534 180.126 177.584 0.013 0.000 1.169 159 A CA 1.857 53.913 52.037 0.030 0.000 0.635 159 A CB -1.013 17.999 19.000 0.020 0.000 0.810 159 A HN 0.550 nan 8.150 nan 0.000 0.446 160 S N -0.714 114.979 115.700 -0.012 0.000 2.383 160 S HA -0.192 4.278 4.470 -0.000 0.000 0.227 160 S C 2.011 176.562 174.600 -0.082 0.000 1.026 160 S CA 1.559 59.738 58.200 -0.034 0.000 0.981 160 S CB -0.323 62.855 63.200 -0.036 0.000 0.818 160 S HN 0.674 nan 8.310 nan 0.000 0.472 161 E N 0.245 120.380 120.200 -0.107 0.000 2.072 161 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 161 E C 2.023 178.403 176.600 -0.367 0.000 0.985 161 E CA 1.352 57.600 56.400 -0.254 0.000 0.801 161 E CB -0.240 29.366 29.700 -0.158 0.000 0.750 161 E HN 0.654 nan 8.360 nan 0.000 0.452 162 I N 1.034 121.565 120.570 -0.064 0.000 2.226 162 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 162 I C 2.582 178.822 176.117 0.205 0.000 1.100 162 I CA 1.041 62.425 61.300 0.140 0.000 1.374 162 I CB -0.310 37.827 38.000 0.228 0.000 1.057 162 I HN 0.172 nan 8.210 nan 0.000 0.413 163 A N 0.714 123.611 122.820 0.127 0.000 1.902 163 A HA -0.240 4.079 4.320 -0.000 0.000 0.217 163 A C 2.507 180.156 177.584 0.109 0.000 1.181 163 A CA 2.185 54.319 52.037 0.162 0.000 0.623 163 A CB -0.901 18.130 19.000 0.052 0.000 0.818 163 A HN 0.531 nan 8.150 nan 0.000 0.443 164 S N -1.230 114.429 115.700 -0.068 0.000 2.399 164 S HA -0.209 4.261 4.470 -0.000 0.000 0.231 164 S C 1.849 176.424 174.600 -0.040 0.000 1.022 164 S CA 1.569 59.702 58.200 -0.111 0.000 0.983 164 S CB -0.763 62.288 63.200 -0.249 0.000 0.803 164 S HN 0.532 nan 8.310 nan 0.000 0.480 165 Y N 0.739 121.071 120.300 0.053 0.000 2.220 165 Y HA 0.190 4.740 4.550 -0.000 0.000 0.291 165 Y C 2.097 177.965 175.900 -0.052 0.000 1.129 165 Y CA -0.088 57.995 58.100 -0.030 0.000 1.161 165 Y CB -1.164 37.232 38.460 -0.106 0.000 0.997 165 Y HN 0.242 nan 8.280 nan 0.000 0.522 166 F N 0.709 120.761 119.950 0.169 0.000 2.134 166 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 166 F C 2.064 177.907 175.800 0.071 0.000 1.097 166 F CA 1.654 59.714 58.000 0.101 0.000 1.264 166 F CB -0.521 38.518 39.000 0.065 0.000 1.001 166 F HN 0.037 nan 8.300 nan 0.000 0.479 167 D N -0.314 120.230 120.400 0.241 0.000 2.178 167 D HA -0.131 4.508 4.640 -0.000 0.000 0.201 167 D C 2.323 178.687 176.300 0.107 0.000 0.980 167 D CA 0.920 55.003 54.000 0.138 0.000 0.842 167 D CB -0.357 40.495 40.800 0.086 0.000 0.948 167 D HN 0.276 nan 8.370 nan 0.000 0.472 168 R N 0.588 121.155 120.500 0.111 0.000 2.075 168 R HA -0.016 4.324 4.340 -0.000 0.000 0.232 168 R C 2.322 178.669 176.300 0.079 0.000 1.126 168 R CA 1.164 57.318 56.100 0.090 0.000 0.963 168 R CB -0.220 30.147 30.300 0.112 0.000 0.858 168 R HN 0.097 nan 8.270 nan 0.000 0.435 169 A N 0.593 123.466 122.820 0.089 0.000 1.902 169 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 169 A C 2.402 180.041 177.584 0.091 0.000 1.181 169 A CA 1.541 53.624 52.037 0.077 0.000 0.623 169 A CB -0.847 18.202 19.000 0.082 0.000 0.818 169 A HN 0.457 nan 8.150 nan 0.000 0.443 170 C N -1.065 118.299 119.300 0.106 0.000 2.432 170 C HA 0.065 4.525 4.460 -0.000 0.000 0.277 170 C C 3.285 178.318 174.990 0.071 0.000 1.249 170 C CA 0.774 59.846 59.018 0.089 0.000 1.725 170 C CB -1.350 26.441 27.740 0.085 0.000 2.028 170 C HN 0.704 nan 8.230 nan 0.000 0.477 171 A N 0.209 123.068 122.820 0.064 0.000 2.067 171 A HA 0.156 4.476 4.320 -0.000 0.000 0.219 171 A C 2.243 179.855 177.584 0.047 0.000 1.158 171 A CA 1.757 53.824 52.037 0.050 0.000 0.661 171 A CB -0.546 18.481 19.000 0.045 0.000 0.801 171 A HN 0.589 nan 8.150 nan 0.000 0.452 172 A N -0.400 122.451 122.820 0.050 0.000 2.067 172 A HA 0.178 4.497 4.320 -0.000 0.000 0.217 172 A C 1.919 179.535 177.584 0.054 0.000 1.156 172 A CA 1.607 53.666 52.037 0.038 0.000 0.683 172 A CB -0.487 18.526 19.000 0.021 0.000 0.808 172 A HN 1.151 nan 8.150 nan 0.000 0.455 173 V N -4.277 115.690 119.914 0.089 0.000 3.605 173 V HA 0.300 4.420 4.120 -0.000 0.000 0.284 173 V C 0.718 176.879 176.094 0.111 0.000 1.386 173 V CA 0.295 62.682 62.300 0.145 0.000 1.053 173 V CB -0.206 31.765 31.823 0.247 0.000 0.857 173 V HN 0.177 nan 8.190 nan 0.000 0.436 174 S N 0.000 115.744 115.700 0.074 0.000 2.498 174 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 174 S CA 0.000 58.232 58.200 0.053 0.000 1.107 174 S CB 0.000 63.225 63.200 0.042 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517