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 2j5x_1_B DATA FIRST_RESID 11 DATA SEQUENCE NKEMRILMLG LDAAGKTTIL YKLKLGQSVT TIPTVGFNVE TVTYKNVKFN DATA SEQUENCE VWDVGGQDKI RPLWRHYYTG TQGLIFVVDC ADRDRIDEAR QELHRIINDR DATA SEQUENCE EMRDAIILIF ANKQDLPDAM KPHEIQEKLG LTRIRDRNWY VQPSCATSGD DATA SEQUENCE GLYEGLTWLT SNYK 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.487 175.510 -0.038 0.000 1.280 11 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 11 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 12 K N 1.135 121.504 120.400 -0.052 0.000 2.581 12 K HA 0.594 4.914 4.320 -0.000 0.000 0.298 12 K C -1.692 174.834 176.600 -0.123 0.000 1.171 12 K CA -0.171 56.063 56.287 -0.089 0.000 1.106 12 K CB -0.244 32.192 32.500 -0.106 0.000 1.413 12 K HN 1.030 nan 8.250 nan 0.000 0.436 13 E N 1.216 121.346 120.200 -0.118 0.000 2.224 13 E HA 0.702 5.051 4.350 -0.000 0.000 0.265 13 E C -0.800 175.722 176.600 -0.130 0.000 0.878 13 E CA -0.881 55.454 56.400 -0.109 0.000 0.759 13 E CB 2.275 31.952 29.700 -0.038 0.000 1.164 13 E HN 0.591 nan 8.360 nan 0.000 0.414 14 M N 2.650 122.152 119.600 -0.163 0.000 2.204 14 M HA 0.350 4.830 4.480 -0.000 0.000 0.293 14 M C -1.099 175.224 176.300 0.038 0.000 0.994 14 M CA -0.714 54.523 55.300 -0.105 0.000 0.925 14 M CB 1.565 34.018 32.600 -0.246 0.000 1.577 14 M HN 0.370 nan 8.290 nan 0.000 0.439 15 R N 4.759 125.314 120.500 0.091 0.000 2.242 15 R HA 0.370 4.709 4.340 -0.000 0.000 0.334 15 R C -1.149 175.272 176.300 0.202 0.000 1.071 15 R CA -0.148 56.062 56.100 0.182 0.000 0.922 15 R CB 0.356 30.746 30.300 0.150 0.000 1.023 15 R HN 0.566 nan 8.270 nan 0.000 0.458 16 I N 6.286 127.025 120.570 0.281 0.000 2.336 16 I HA 0.201 4.371 4.170 -0.000 0.000 0.292 16 I C -0.430 175.844 176.117 0.262 0.000 0.991 16 I CA -0.986 60.470 61.300 0.259 0.000 1.227 16 I CB 1.148 39.322 38.000 0.291 0.000 1.366 16 I HN 0.539 nan 8.210 nan 0.000 0.466 17 L N 8.018 129.342 121.223 0.168 0.000 2.296 17 L HA 0.578 4.918 4.340 -0.000 0.000 0.286 17 L C -0.529 176.359 176.870 0.031 0.000 1.023 17 L CA -0.277 54.630 54.840 0.112 0.000 0.812 17 L CB 1.372 43.474 42.059 0.071 0.000 1.223 17 L HN 0.658 nan 8.230 nan 0.000 0.421 18 M N 6.395 125.980 119.600 -0.025 0.000 2.114 18 M HA 0.573 5.052 4.480 -0.000 0.000 0.332 18 M C -1.893 174.260 176.300 -0.243 0.000 1.014 18 M CA -0.266 54.984 55.300 -0.083 0.000 0.956 18 M CB 0.736 33.315 32.600 -0.036 0.000 1.551 18 M HN 0.636 nan 8.290 nan 0.000 0.427 19 L N 3.634 124.671 121.223 -0.311 0.000 2.283 19 L HA 1.077 5.417 4.340 -0.000 0.000 0.259 19 L C 0.053 176.558 176.870 -0.608 0.000 1.027 19 L CA -1.057 53.429 54.840 -0.590 0.000 0.828 19 L CB 2.475 43.981 42.059 -0.923 0.000 1.380 19 L HN 0.867 nan 8.230 nan 0.000 0.425 20 G N 0.063 108.506 108.800 -0.595 0.000 2.347 20 G HA2 0.251 4.211 3.960 -0.000 0.000 0.303 20 G HA3 0.251 4.211 3.960 -0.000 0.000 0.303 20 G C -1.450 173.403 174.900 -0.079 0.000 1.481 20 G CA -1.076 43.592 45.100 -0.719 0.000 0.914 20 G HN 0.415 nan 8.290 nan 0.000 0.638 21 L N 1.019 122.225 121.223 -0.028 0.000 2.483 21 L HA 0.191 4.531 4.340 -0.000 0.000 0.277 21 L C 0.730 177.640 176.870 0.066 0.000 1.248 21 L CA -0.505 54.403 54.840 0.113 0.000 0.825 21 L CB 0.201 42.311 42.059 0.085 0.000 1.096 21 L HN 0.742 nan 8.230 nan 0.000 0.512 22 D N 1.393 121.842 120.400 0.082 0.000 2.458 22 D HA 0.155 4.795 4.640 -0.000 0.000 0.243 22 D C 0.735 177.049 176.300 0.022 0.000 1.146 22 D CA 0.499 54.533 54.000 0.056 0.000 0.877 22 D CB 1.119 41.950 40.800 0.050 0.000 1.176 22 D HN 0.794 nan 8.370 nan 0.000 0.461 23 A N 1.449 124.275 122.820 0.010 0.000 3.080 23 A HA -0.178 4.142 4.320 -0.000 0.000 0.254 23 A C 1.641 179.210 177.584 -0.025 0.000 1.277 23 A CA 1.063 53.096 52.037 -0.006 0.000 1.065 23 A CB -2.004 16.995 19.000 -0.001 0.000 1.160 23 A HN 1.136 nan 8.150 nan 0.000 0.886 24 A N -1.075 121.719 122.820 -0.044 0.000 2.121 24 A HA 0.455 4.775 4.320 -0.000 0.000 0.218 24 A C 2.532 180.069 177.584 -0.079 0.000 1.154 24 A CA 2.088 54.081 52.037 -0.072 0.000 0.679 24 A CB -0.584 18.340 19.000 -0.127 0.000 0.795 24 A HN 2.760 nan 8.150 nan 0.000 0.458 25 G N -1.245 107.512 108.800 -0.072 0.000 2.148 25 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.157 25 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.157 25 G C 0.745 175.587 174.900 -0.097 0.000 1.012 25 G CA 0.485 45.538 45.100 -0.079 0.000 0.677 25 G HN 0.445 nan 8.290 nan 0.000 0.506 26 K N -0.167 120.179 120.400 -0.090 0.000 2.009 26 K HA -0.085 4.235 4.320 -0.000 0.000 0.210 26 K C 2.555 179.102 176.600 -0.089 0.000 1.049 26 K CA 2.007 58.237 56.287 -0.096 0.000 0.929 26 K CB -0.360 32.083 32.500 -0.095 0.000 0.714 26 K HN 0.287 nan 8.250 nan 0.000 0.440 27 T N 0.747 115.277 114.554 -0.039 0.000 2.788 27 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 27 T C 1.927 176.649 174.700 0.038 0.000 1.044 27 T CA 1.761 63.868 62.100 0.012 0.000 1.139 27 T CB -0.358 68.567 68.868 0.094 0.000 0.867 27 T HN 0.298 nan 8.240 nan 0.000 0.454 28 T N 2.206 116.761 114.554 0.003 0.000 2.708 28 T HA -0.004 4.346 4.350 -0.000 0.000 0.266 28 T C 1.964 176.624 174.700 -0.066 0.000 1.037 28 T CA 1.002 63.100 62.100 -0.004 0.000 1.146 28 T CB -0.429 68.415 68.868 -0.041 0.000 0.865 28 T HN 0.339 nan 8.240 nan 0.000 0.435 29 I N 0.683 121.163 120.570 -0.151 0.000 2.163 29 I HA -0.183 3.987 4.170 -0.000 0.000 0.243 29 I C 2.384 178.361 176.117 -0.233 0.000 1.085 29 I CA 0.962 62.118 61.300 -0.240 0.000 1.347 29 I CB -0.479 37.326 38.000 -0.325 0.000 1.044 29 I HN 0.173 nan 8.210 nan 0.000 0.408 30 L N 0.328 121.397 121.223 -0.256 0.000 2.013 30 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 30 L C 2.297 178.886 176.870 -0.467 0.000 1.073 30 L CA 2.188 56.783 54.840 -0.408 0.000 0.753 30 L CB -0.771 40.945 42.059 -0.571 0.000 0.890 30 L HN 0.170 nan 8.230 nan 0.000 0.432 31 Y N -1.221 119.031 120.300 -0.081 0.000 2.448 31 Y HA -0.027 4.523 4.550 -0.000 0.000 0.289 31 Y C 2.420 178.283 175.900 -0.063 0.000 1.114 31 Y CA 0.819 58.881 58.100 -0.063 0.000 1.235 31 Y CB -0.422 38.006 38.460 -0.053 0.000 1.045 31 Y HN 0.136 nan 8.280 nan 0.000 0.554 32 K N 1.059 121.472 120.400 0.021 0.000 1.991 32 K HA -0.157 4.163 4.320 -0.000 0.000 0.212 32 K C 1.823 178.402 176.600 -0.034 0.000 1.049 32 K CA 1.638 57.914 56.287 -0.018 0.000 0.932 32 K CB -0.805 31.647 32.500 -0.079 0.000 0.717 32 K HN 0.269 nan 8.250 nan 0.000 0.441 33 L N 0.137 121.279 121.223 -0.135 0.000 2.012 33 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 33 L C 2.488 179.326 176.870 -0.053 0.000 1.073 33 L CA 1.742 56.470 54.840 -0.186 0.000 0.748 33 L CB -0.541 41.314 42.059 -0.339 0.000 0.891 33 L HN 0.206 nan 8.230 nan 0.000 0.431 34 K N 0.188 120.560 120.400 -0.047 0.000 2.029 34 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 34 K C 1.823 178.467 176.600 0.074 0.000 1.042 34 K CA 1.293 57.589 56.287 0.015 0.000 0.949 34 K CB -0.271 32.225 32.500 -0.006 0.000 0.740 34 K HN -0.058 nan 8.250 nan 0.000 0.442 35 L N -0.393 120.899 121.223 0.114 0.000 2.240 35 L HA 0.250 4.590 4.340 -0.000 0.000 0.211 35 L C 1.634 178.545 176.870 0.067 0.000 1.106 35 L CA 1.819 56.720 54.840 0.101 0.000 0.793 35 L CB -0.413 41.718 42.059 0.120 0.000 0.927 35 L HN 0.665 nan 8.230 nan 0.000 0.446 36 G N -1.756 107.084 108.800 0.066 0.000 2.234 36 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.235 36 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.235 36 G C 0.476 175.398 174.900 0.036 0.000 0.997 36 G CA 0.238 45.370 45.100 0.053 0.000 0.623 36 G HN 0.388 nan 8.290 nan 0.000 0.514 37 Q N 0.130 119.952 119.800 0.035 0.000 2.378 37 Q HA 0.759 5.099 4.340 -0.000 0.000 0.276 37 Q C -0.261 175.750 176.000 0.018 0.000 1.083 37 Q CA -0.307 55.506 55.803 0.017 0.000 0.856 37 Q CB 1.715 30.456 28.738 0.005 0.000 1.383 37 Q HN 0.151 nan 8.270 nan 0.000 0.458 38 S N 0.731 116.432 115.700 0.002 0.000 2.399 38 S HA 0.388 4.858 4.470 -0.000 0.000 0.301 38 S C -0.091 174.502 174.600 -0.012 0.000 1.093 38 S CA -0.671 57.528 58.200 -0.002 0.000 1.077 38 S CB -0.241 62.951 63.200 -0.013 0.000 0.980 38 S HN 0.428 nan 8.310 nan 0.000 0.494 39 V N 2.163 122.071 119.914 -0.010 0.000 3.295 39 V HA 0.590 4.710 4.120 -0.000 0.000 0.308 39 V C 0.363 176.432 176.094 -0.042 0.000 1.068 39 V CA -0.798 61.472 62.300 -0.049 0.000 1.062 39 V CB 0.449 32.201 31.823 -0.118 0.000 1.162 39 V HN 0.612 nan 8.190 nan 0.000 0.456 40 T N 2.305 116.824 114.554 -0.057 0.000 2.771 40 T HA 0.558 4.907 4.350 -0.000 0.000 0.291 40 T C 0.262 174.932 174.700 -0.051 0.000 0.954 40 T CA 0.105 62.178 62.100 -0.045 0.000 1.045 40 T CB 0.734 69.576 68.868 -0.043 0.000 0.917 40 T HN 1.212 nan 8.240 nan 0.000 0.484 41 T N 0.453 114.990 114.554 -0.028 0.000 2.950 41 T HA 0.817 5.167 4.350 -0.000 0.000 0.288 41 T C -0.131 174.562 174.700 -0.013 0.000 1.035 41 T CA -1.077 61.013 62.100 -0.016 0.000 1.028 41 T CB 0.959 69.835 68.868 0.013 0.000 1.109 41 T HN 0.711 nan 8.240 nan 0.000 0.514 42 I N -2.237 118.330 120.570 -0.006 0.000 2.934 42 I HA 0.684 4.854 4.170 -0.000 0.000 0.306 42 I C -2.981 173.143 176.117 0.011 0.000 1.110 42 I CA -3.320 57.979 61.300 -0.002 0.000 1.019 42 I CB 1.612 39.607 38.000 -0.009 0.000 1.227 42 I HN 0.356 nan 8.210 nan 0.000 0.434 43 P HA 0.048 nan 4.420 nan 0.000 0.256 43 P C -0.541 176.780 177.300 0.035 0.000 1.173 43 P CA 0.393 63.509 63.100 0.026 0.000 0.768 43 P CB 0.098 31.812 31.700 0.023 0.000 0.758 44 T N 2.952 117.535 114.554 0.049 0.000 2.793 44 T HA 0.004 4.354 4.350 -0.000 0.000 0.289 44 T C 1.414 176.162 174.700 0.079 0.000 0.956 44 T CA -0.027 62.110 62.100 0.062 0.000 1.177 44 T CB 0.688 69.603 68.868 0.079 0.000 0.897 44 T HN 0.175 nan 8.240 nan 0.000 0.533 45 V N 3.998 123.951 119.914 0.065 0.000 2.331 45 V HA 0.170 4.290 4.120 -0.000 0.000 0.242 45 V C 1.746 177.918 176.094 0.129 0.000 1.034 45 V CA 2.320 64.667 62.300 0.079 0.000 1.027 45 V CB -0.555 31.298 31.823 0.051 0.000 0.667 45 V HN 0.921 nan 8.190 nan 0.000 0.457 46 G N -0.161 108.709 108.800 0.116 0.000 2.568 46 G HA2 0.340 4.300 3.960 -0.000 0.000 0.212 46 G HA3 0.340 4.300 3.960 -0.000 0.000 0.212 46 G C -0.063 175.081 174.900 0.408 0.000 1.821 46 G CA 0.592 45.833 45.100 0.235 0.000 0.904 46 G HN 0.668 nan 8.290 nan 0.000 0.566 47 F N -1.962 118.111 119.950 0.205 0.000 2.741 47 F HA 0.666 5.193 4.527 -0.000 0.000 0.311 47 F C -1.421 174.468 175.800 0.149 0.000 1.149 47 F CA -1.791 56.334 58.000 0.209 0.000 0.930 47 F CB 0.857 40.095 39.000 0.397 0.000 1.312 47 F HN 0.243 nan 8.300 nan 0.000 0.450 48 N N -0.260 118.565 118.700 0.209 0.000 2.312 48 N HA 0.750 5.489 4.740 -0.000 0.000 0.296 48 N C -2.102 173.433 175.510 0.042 0.000 1.193 48 N CA -1.220 51.867 53.050 0.061 0.000 0.773 48 N CB 2.967 41.490 38.487 0.060 0.000 1.435 48 N HN 0.677 nan 8.380 nan 0.000 0.484 49 V N 1.007 120.846 119.914 -0.126 0.000 2.612 49 V HA 0.426 4.546 4.120 -0.000 0.000 0.301 49 V C -1.531 174.394 176.094 -0.282 0.000 1.059 49 V CA -0.291 61.774 62.300 -0.390 0.000 0.886 49 V CB 1.397 32.677 31.823 -0.905 0.000 1.007 49 V HN 0.608 nan 8.190 nan 0.000 0.426 50 E N 3.062 123.102 120.200 -0.266 0.000 2.336 50 E HA 0.542 4.892 4.350 -0.000 0.000 0.267 50 E C -0.892 175.636 176.600 -0.121 0.000 0.906 50 E CA -0.633 55.667 56.400 -0.167 0.000 0.781 50 E CB 2.408 31.998 29.700 -0.183 0.000 1.261 50 E HN 0.614 nan 8.360 nan 0.000 0.436 51 T N 0.954 115.479 114.554 -0.049 0.000 2.749 51 T HA 0.356 4.706 4.350 -0.000 0.000 0.287 51 T C -0.265 174.469 174.700 0.055 0.000 0.970 51 T CA -0.427 61.683 62.100 0.017 0.000 0.980 51 T CB 0.807 69.694 68.868 0.031 0.000 0.924 51 T HN 0.056 nan 8.240 nan 0.000 0.456 52 V N 3.768 123.749 119.914 0.112 0.000 2.370 52 V HA 0.402 4.522 4.120 -0.000 0.000 0.283 52 V C 0.625 176.881 176.094 0.269 0.000 1.023 52 V CA -0.636 61.748 62.300 0.140 0.000 0.857 52 V CB 1.647 33.500 31.823 0.051 0.000 0.985 52 V HN 0.933 nan 8.190 nan 0.000 0.443 53 T N 5.932 120.626 114.554 0.234 0.000 2.738 53 T HA 0.557 4.906 4.350 -0.000 0.000 0.298 53 T C -1.233 173.697 174.700 0.383 0.000 0.962 53 T CA -0.119 62.139 62.100 0.263 0.000 0.972 53 T CB -0.155 68.813 68.868 0.166 0.000 0.928 53 T HN 0.616 nan 8.240 nan 0.000 0.474 54 Y N 4.640 125.103 120.300 0.272 0.000 2.436 54 Y HA 0.343 4.893 4.550 -0.000 0.000 0.327 54 Y C -0.497 175.570 175.900 0.279 0.000 1.138 54 Y CA -1.229 57.040 58.100 0.281 0.000 1.042 54 Y CB 1.049 39.700 38.460 0.317 0.000 1.302 54 Y HN 0.576 nan 8.280 nan 0.000 0.439 55 K N 5.016 125.165 120.400 -0.417 0.000 3.148 55 K HA -0.349 3.971 4.320 -0.000 0.000 0.267 55 K C 0.227 176.767 176.600 -0.100 0.000 0.996 55 K CA 1.414 57.495 56.287 -0.343 0.000 0.737 55 K CB -1.661 30.573 32.500 -0.444 0.000 1.308 55 K HN 1.026 nan 8.250 nan 0.000 0.470 56 N N -1.611 117.070 118.700 -0.032 0.000 2.725 56 N HA -0.266 4.474 4.740 -0.000 0.000 0.249 56 N C -0.711 174.784 175.510 -0.024 0.000 1.103 56 N CA 0.715 53.756 53.050 -0.015 0.000 0.707 56 N CB -0.277 38.189 38.487 -0.035 0.000 1.043 56 N HN 0.266 nan 8.380 nan 0.000 0.553 57 V N 0.387 120.302 119.914 0.001 0.000 2.888 57 V HA 0.434 4.554 4.120 -0.000 0.000 0.309 57 V C -1.024 175.047 176.094 -0.039 0.000 1.114 57 V CA -0.790 61.453 62.300 -0.094 0.000 0.940 57 V CB 1.878 33.550 31.823 -0.253 0.000 1.021 57 V HN 0.076 nan 8.190 nan 0.000 0.426 58 K N 6.211 126.547 120.400 -0.107 0.000 2.299 58 K HA 0.449 4.769 4.320 -0.000 0.000 0.268 58 K C -1.352 175.207 176.600 -0.068 0.000 1.075 58 K CA -0.139 56.150 56.287 0.003 0.000 0.936 58 K CB 0.813 33.320 32.500 0.012 0.000 1.228 58 K HN 0.561 nan 8.250 nan 0.000 0.454 59 F N 1.992 121.984 119.950 0.071 0.000 2.445 59 F HA 0.082 4.609 4.527 -0.000 0.000 0.359 59 F C 1.165 176.996 175.800 0.052 0.000 1.101 59 F CA -0.395 57.647 58.000 0.069 0.000 1.177 59 F CB 0.440 39.484 39.000 0.072 0.000 1.110 59 F HN 0.431 nan 8.300 nan 0.000 0.522 60 N N 3.935 122.763 118.700 0.213 0.000 2.602 60 N HA 0.231 4.971 4.740 -0.000 0.000 0.238 60 N C -1.295 174.338 175.510 0.204 0.000 1.084 60 N CA -0.207 52.942 53.050 0.166 0.000 0.952 60 N CB 0.548 39.167 38.487 0.221 0.000 1.244 60 N HN 0.283 nan 8.380 nan 0.000 0.512 61 V N 3.531 123.487 119.914 0.070 0.000 2.383 61 V HA 0.240 4.360 4.120 -0.000 0.000 0.275 61 V C -0.502 175.561 176.094 -0.051 0.000 1.036 61 V CA -0.511 61.836 62.300 0.078 0.000 0.889 61 V CB 0.373 32.204 31.823 0.014 0.000 0.985 61 V HN 0.529 nan 8.190 nan 0.000 0.459 62 W N 3.016 124.334 121.300 0.030 0.000 2.314 62 W HA 0.470 5.130 4.660 -0.000 0.000 0.310 62 W C -0.027 176.460 176.519 -0.054 0.000 1.075 62 W CA -0.664 56.700 57.345 0.033 0.000 1.253 62 W CB 1.009 30.498 29.460 0.048 0.000 1.238 62 W HN 0.570 nan 8.180 nan 0.000 0.440 63 D N 3.223 123.692 120.400 0.114 0.000 2.373 63 D HA 0.405 5.045 4.640 -0.000 0.000 0.227 63 D C -1.089 175.249 176.300 0.063 0.000 1.091 63 D CA -0.202 53.811 54.000 0.021 0.000 0.840 63 D CB 0.966 41.743 40.800 -0.038 0.000 1.060 63 D HN 0.050 nan 8.370 nan 0.000 0.502 64 V N 3.280 123.157 119.914 -0.062 0.000 2.483 64 V HA 0.651 4.771 4.120 -0.000 0.000 0.295 64 V C 1.361 177.510 176.094 0.091 0.000 1.035 64 V CA -0.953 61.322 62.300 -0.042 0.000 0.896 64 V CB 1.647 33.213 31.823 -0.427 0.000 0.986 64 V HN 0.710 nan 8.190 nan 0.000 0.447 65 G N 2.462 111.383 108.800 0.202 0.000 2.287 65 G HA2 0.322 4.282 3.960 -0.000 0.000 0.235 65 G HA3 0.322 4.282 3.960 -0.000 0.000 0.235 65 G C 0.920 176.032 174.900 0.352 0.000 1.258 65 G CA 0.372 45.604 45.100 0.220 0.000 0.884 65 G HN 1.184 nan 8.290 nan 0.000 0.518 66 G N 0.961 109.922 108.800 0.269 0.000 3.062 66 G HA2 0.129 4.089 3.960 -0.000 0.000 0.228 66 G HA3 0.129 4.089 3.960 -0.000 0.000 0.228 66 G C 0.702 175.709 174.900 0.179 0.000 1.094 66 G CA -0.243 45.073 45.100 0.359 0.000 0.782 66 G HN 0.658 nan 8.290 nan 0.000 0.541 67 Q N 0.771 120.631 119.800 0.100 0.000 2.414 67 Q HA -0.004 4.336 4.340 -0.000 0.000 0.288 67 Q C 0.624 176.604 176.000 -0.032 0.000 1.086 67 Q CA -0.033 55.789 55.803 0.033 0.000 0.943 67 Q CB 0.800 29.555 28.738 0.028 0.000 1.282 67 Q HN 0.173 nan 8.270 nan 0.000 0.438 68 D N 2.109 122.481 120.400 -0.046 0.000 2.137 68 D HA -0.243 4.397 4.640 -0.000 0.000 0.189 68 D C 1.649 177.877 176.300 -0.119 0.000 0.998 68 D CA 2.012 55.957 54.000 -0.090 0.000 0.839 68 D CB -0.068 40.699 40.800 -0.055 0.000 0.962 68 D HN 0.618 nan 8.370 nan 0.000 0.446 69 K N 1.254 121.610 120.400 -0.073 0.000 2.442 69 K HA -0.129 4.191 4.320 -0.000 0.000 0.199 69 K C 1.915 178.462 176.600 -0.089 0.000 1.044 69 K CA 1.111 57.358 56.287 -0.068 0.000 0.941 69 K CB -0.387 32.092 32.500 -0.034 0.000 0.759 69 K HN 0.415 nan 8.250 nan 0.000 0.472 70 I N -3.101 117.403 120.570 -0.109 0.000 4.009 70 I HA 0.187 4.357 4.170 -0.000 0.000 0.331 70 I C 1.260 177.204 176.117 -0.288 0.000 1.462 70 I CA -0.814 60.421 61.300 -0.108 0.000 1.117 70 I CB 0.400 38.411 38.000 0.019 0.000 1.091 70 I HN -0.080 nan 8.210 nan 0.000 0.410 71 R N 1.759 121.939 120.500 -0.534 0.000 2.090 71 R HA 0.081 4.421 4.340 -0.000 0.000 0.228 71 R C -0.627 175.224 176.300 -0.747 0.000 1.110 71 R CA 0.936 56.323 56.100 -1.189 0.000 0.973 71 R CB -1.723 27.886 30.300 -1.152 0.000 0.869 71 R HN 0.366 nan 8.270 nan 0.000 0.440 72 P HA -0.125 nan 4.420 nan 0.000 0.222 72 P C 0.941 178.114 177.300 -0.211 0.000 1.142 72 P CA 1.213 64.181 63.100 -0.219 0.000 0.788 72 P CB -0.051 31.554 31.700 -0.158 0.000 0.767 73 L N -3.806 117.278 121.223 -0.232 0.000 2.446 73 L HA 0.050 4.390 4.340 -0.000 0.000 0.219 73 L C 1.982 178.886 176.870 0.056 0.000 1.116 73 L CA 0.191 54.875 54.840 -0.259 0.000 0.844 73 L CB -0.743 41.238 42.059 -0.131 0.000 0.970 73 L HN 0.010 nan 8.230 nan 0.000 0.457 74 W N 1.768 123.042 121.300 -0.045 0.000 2.321 74 W HA -0.170 4.490 4.660 -0.000 0.000 0.306 74 W C 2.655 178.946 176.519 -0.380 0.000 1.217 74 W CA 0.857 58.186 57.345 -0.026 0.000 1.257 74 W CB -0.943 28.521 29.460 0.007 0.000 1.145 74 W HN 0.187 nan 8.180 nan 0.000 0.509 75 R N -0.744 119.536 120.500 -0.368 0.000 2.140 75 R HA -0.233 4.107 4.340 -0.000 0.000 0.250 75 R C 1.784 177.858 176.300 -0.377 0.000 1.150 75 R CA 1.923 57.560 56.100 -0.773 0.000 0.966 75 R CB -1.497 28.716 30.300 -0.144 0.000 0.869 75 R HN 0.450 nan 8.270 nan 0.000 0.445 76 H N -0.880 118.018 119.070 -0.286 0.000 2.460 76 H HA -0.155 4.400 4.556 -0.000 0.000 0.297 76 H C 1.157 176.250 175.328 -0.392 0.000 1.103 76 H CA 1.213 57.066 56.048 -0.324 0.000 1.292 76 H CB -0.012 29.505 29.762 -0.408 0.000 1.376 76 H HN 0.336 nan 8.280 nan 0.000 0.531 77 Y N -1.394 118.803 120.300 -0.171 0.000 2.482 77 Y HA -0.057 4.493 4.550 -0.000 0.000 0.270 77 Y C 1.621 177.478 175.900 -0.071 0.000 1.152 77 Y CA -0.257 57.718 58.100 -0.209 0.000 1.292 77 Y CB 0.049 38.396 38.460 -0.188 0.000 1.070 77 Y HN 0.147 nan 8.280 nan 0.000 0.528 78 Y N 0.515 120.871 120.300 0.093 0.000 2.070 78 Y HA -0.158 4.392 4.550 -0.000 0.000 0.280 78 Y C 1.517 177.411 175.900 -0.010 0.000 1.148 78 Y CA 0.399 58.527 58.100 0.046 0.000 1.125 78 Y CB -1.424 37.075 38.460 0.066 0.000 0.975 78 Y HN -0.186 nan 8.280 nan 0.000 0.492 79 T N 0.710 115.345 114.554 0.134 0.000 2.800 79 T HA 0.256 4.606 4.350 -0.000 0.000 0.283 79 T C 1.274 175.970 174.700 -0.006 0.000 0.999 79 T CA 1.531 63.653 62.100 0.037 0.000 1.176 79 T CB -0.298 68.559 68.868 -0.018 0.000 0.973 79 T HN 0.753 nan 8.240 nan 0.000 0.519 80 G N 3.417 112.219 108.800 0.004 0.000 2.234 80 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.235 80 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.235 80 G C 0.378 175.285 174.900 0.012 0.000 0.997 80 G CA -0.050 45.047 45.100 -0.006 0.000 0.623 80 G HN 0.817 nan 8.290 nan 0.000 0.514 81 T N 1.904 116.473 114.554 0.026 0.000 2.784 81 T HA 0.372 4.722 4.350 -0.000 0.000 0.291 81 T C 1.470 176.196 174.700 0.044 0.000 0.942 81 T CA 0.867 62.996 62.100 0.049 0.000 1.161 81 T CB 1.216 70.127 68.868 0.072 0.000 0.885 81 T HN 0.535 nan 8.240 nan 0.000 0.534 82 Q N 1.928 121.759 119.800 0.053 0.000 2.302 82 Q HA 0.211 4.551 4.340 -0.000 0.000 0.202 82 Q C 1.169 177.205 176.000 0.060 0.000 0.936 82 Q CA -0.001 55.826 55.803 0.040 0.000 0.886 82 Q CB 0.528 29.280 28.738 0.024 0.000 0.986 82 Q HN 0.725 nan 8.270 nan 0.000 0.487 83 G N 0.816 109.675 108.800 0.097 0.000 2.662 83 G HA2 0.495 4.455 3.960 -0.000 0.000 0.302 83 G HA3 0.495 4.455 3.960 -0.000 0.000 0.302 83 G C -1.963 173.010 174.900 0.122 0.000 1.389 83 G CA -0.619 44.557 45.100 0.127 0.000 0.998 83 G HN 0.013 nan 8.290 nan 0.000 0.502 84 L N 2.430 123.716 121.223 0.105 0.000 2.289 84 L HA 0.702 5.041 4.340 -0.000 0.000 0.285 84 L C -0.506 176.411 176.870 0.078 0.000 1.049 84 L CA -0.732 54.154 54.840 0.076 0.000 0.804 84 L CB 0.984 43.064 42.059 0.035 0.000 1.195 84 L HN 0.413 nan 8.230 nan 0.000 0.428 85 I N 5.747 126.352 120.570 0.058 0.000 2.328 85 I HA 0.240 4.409 4.170 -0.000 0.000 0.287 85 I C -1.079 175.072 176.117 0.057 0.000 1.012 85 I CA -0.314 61.000 61.300 0.024 0.000 1.195 85 I CB 0.978 39.001 38.000 0.037 0.000 1.350 85 I HN 0.520 nan 8.210 nan 0.000 0.464 86 F N 7.799 127.687 119.950 -0.103 0.000 2.385 86 F HA 0.446 4.973 4.527 -0.000 0.000 0.360 86 F C -0.255 175.527 175.800 -0.030 0.000 1.122 86 F CA -0.537 57.407 58.000 -0.094 0.000 1.090 86 F CB 0.979 39.907 39.000 -0.119 0.000 1.150 86 F HN 0.011 nan 8.300 nan 0.000 0.472 87 V N 7.036 126.669 119.914 -0.468 0.000 2.383 87 V HA 0.388 4.507 4.120 -0.000 0.000 0.275 87 V C -0.369 175.509 176.094 -0.360 0.000 1.036 87 V CA -0.673 61.488 62.300 -0.232 0.000 0.889 87 V CB 1.228 32.967 31.823 -0.141 0.000 0.985 87 V HN 0.486 nan 8.190 nan 0.000 0.459 88 V N 3.582 123.419 119.914 -0.130 0.000 2.459 88 V HA 0.362 4.481 4.120 -0.000 0.000 0.295 88 V C -0.109 175.962 176.094 -0.039 0.000 1.029 88 V CA -0.709 61.548 62.300 -0.070 0.000 0.874 88 V CB 2.001 33.847 31.823 0.038 0.000 0.985 88 V HN 0.862 nan 8.190 nan 0.000 0.438 89 D N 2.816 123.195 120.400 -0.035 0.000 2.374 89 D HA 0.122 4.762 4.640 -0.000 0.000 0.240 89 D C 0.842 177.139 176.300 -0.004 0.000 1.229 89 D CA -0.170 53.816 54.000 -0.022 0.000 0.895 89 D CB 1.077 41.865 40.800 -0.019 0.000 1.046 89 D HN 0.617 nan 8.370 nan 0.000 0.498 90 C N 3.276 122.574 119.300 -0.003 0.000 2.491 90 C HA 0.127 4.587 4.460 -0.000 0.000 0.277 90 C C 2.111 177.102 174.990 0.003 0.000 1.455 90 C CA 0.539 59.560 59.018 0.004 0.000 1.758 90 C CB -1.327 26.415 27.740 0.004 0.000 1.745 90 C HN 0.727 nan 8.230 nan 0.000 0.558 91 A N -0.634 122.186 122.820 -0.001 0.000 2.238 91 A HA 0.058 4.378 4.320 -0.000 0.000 0.210 91 A C 0.848 178.434 177.584 0.003 0.000 1.179 91 A CA 0.529 52.566 52.037 -0.001 0.000 0.827 91 A CB -0.133 18.864 19.000 -0.005 0.000 0.856 91 A HN 0.508 nan 8.150 nan 0.000 0.488 92 D N 0.155 120.559 120.400 0.006 0.000 2.505 92 D HA 0.254 4.894 4.640 -0.000 0.000 0.242 92 D C 0.879 177.188 176.300 0.016 0.000 1.136 92 D CA -0.261 53.744 54.000 0.010 0.000 0.954 92 D CB 0.245 41.051 40.800 0.010 0.000 1.002 92 D HN 0.255 nan 8.370 nan 0.000 0.512 93 R N 1.140 121.648 120.500 0.013 0.000 2.148 93 R HA -0.067 4.273 4.340 -0.000 0.000 0.223 93 R C 0.905 177.215 176.300 0.017 0.000 1.088 93 R CA 1.112 57.221 56.100 0.015 0.000 0.985 93 R CB 0.247 30.554 30.300 0.011 0.000 0.880 93 R HN 0.323 nan 8.270 nan 0.000 0.451 94 D N 0.014 120.423 120.400 0.015 0.000 2.265 94 D HA -0.150 4.490 4.640 -0.000 0.000 0.208 94 D C 1.016 177.329 176.300 0.022 0.000 0.977 94 D CA 1.060 55.069 54.000 0.016 0.000 0.871 94 D CB 0.067 40.875 40.800 0.013 0.000 0.925 94 D HN 0.163 nan 8.370 nan 0.000 0.485 95 R N -0.429 120.088 120.500 0.029 0.000 2.549 95 R HA 0.213 4.553 4.340 -0.000 0.000 0.344 95 R C 0.863 177.197 176.300 0.057 0.000 0.979 95 R CA -0.079 56.046 56.100 0.041 0.000 1.140 95 R CB 0.400 30.725 30.300 0.042 0.000 1.377 95 R HN 0.197 nan 8.270 nan 0.000 0.541 96 I N -0.662 119.938 120.570 0.050 0.000 2.493 96 I HA -0.090 4.080 4.170 -0.000 0.000 0.254 96 I C 1.701 177.855 176.117 0.062 0.000 1.160 96 I CA 1.346 62.684 61.300 0.062 0.000 1.445 96 I CB -0.418 37.609 38.000 0.045 0.000 1.086 96 I HN -0.072 nan 8.210 nan 0.000 0.433 97 D N 1.205 121.633 120.400 0.047 0.000 2.117 97 D HA -0.235 4.405 4.640 -0.000 0.000 0.198 97 D C 2.179 178.513 176.300 0.058 0.000 0.982 97 D CA 1.195 55.220 54.000 0.042 0.000 0.828 97 D CB -0.075 40.740 40.800 0.026 0.000 0.967 97 D HN 0.512 nan 8.370 nan 0.000 0.464 98 E N -0.499 119.740 120.200 0.064 0.000 2.118 98 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 98 E C 1.889 178.570 176.600 0.134 0.000 0.992 98 E CA 1.009 57.458 56.400 0.081 0.000 0.804 98 E CB -0.120 29.621 29.700 0.069 0.000 0.741 98 E HN 0.341 nan 8.360 nan 0.000 0.458 99 A N 1.816 124.737 122.820 0.168 0.000 1.929 99 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 99 A C 2.191 179.866 177.584 0.151 0.000 1.176 99 A CA 1.226 53.439 52.037 0.292 0.000 0.628 99 A CB -0.545 18.668 19.000 0.355 0.000 0.816 99 A HN 0.181 nan 8.150 nan 0.000 0.444 100 R N 0.067 120.617 120.500 0.084 0.000 2.096 100 R HA -0.248 4.092 4.340 -0.000 0.000 0.240 100 R C 2.145 178.516 176.300 0.119 0.000 1.139 100 R CA 2.307 58.442 56.100 0.058 0.000 0.952 100 R CB -0.577 29.772 30.300 0.081 0.000 0.854 100 R HN 0.719 nan 8.270 nan 0.000 0.436 101 Q N 0.077 119.936 119.800 0.099 0.000 1.956 101 Q HA -0.195 4.145 4.340 -0.000 0.000 0.208 101 Q C 2.162 178.215 176.000 0.088 0.000 0.998 101 Q CA 2.054 57.912 55.803 0.091 0.000 0.855 101 Q CB -0.212 28.565 28.738 0.064 0.000 0.928 101 Q HN 0.401 nan 8.270 nan 0.000 0.418 102 E N 0.663 120.930 120.200 0.111 0.000 2.065 102 E HA -0.247 4.103 4.350 -0.000 0.000 0.201 102 E C 2.119 178.730 176.600 0.017 0.000 1.016 102 E CA 1.084 57.596 56.400 0.187 0.000 0.818 102 E CB -0.535 29.412 29.700 0.410 0.000 0.749 102 E HN 0.228 nan 8.360 nan 0.000 0.453 103 L N 1.486 122.481 121.223 -0.381 0.000 1.990 103 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 103 L C 2.393 178.975 176.870 -0.481 0.000 1.072 103 L CA 2.001 56.319 54.840 -0.871 0.000 0.755 103 L CB -0.746 40.573 42.059 -1.234 0.000 0.889 103 L HN 0.182 nan 8.230 nan 0.000 0.432 104 H N -0.452 118.480 119.070 -0.230 0.000 2.353 104 H HA -0.155 4.401 4.556 -0.000 0.000 0.300 104 H C 2.381 177.662 175.328 -0.077 0.000 1.090 104 H CA 1.758 57.719 56.048 -0.144 0.000 1.327 104 H CB -0.185 29.509 29.762 -0.113 0.000 1.383 104 H HN 0.395 nan 8.280 nan 0.000 0.508 105 R N 0.794 121.347 120.500 0.088 0.000 2.139 105 R HA -0.127 4.213 4.340 -0.000 0.000 0.243 105 R C 2.137 178.497 176.300 0.099 0.000 1.145 105 R CA 1.229 57.390 56.100 0.102 0.000 0.976 105 R CB -0.112 30.268 30.300 0.133 0.000 0.866 105 R HN 0.255 nan 8.270 nan 0.000 0.449 106 I N 0.521 121.122 120.570 0.052 0.000 2.270 106 I HA -0.207 3.962 4.170 -0.000 0.000 0.239 106 I C 2.298 178.286 176.117 -0.215 0.000 1.080 106 I CA 0.958 62.231 61.300 -0.045 0.000 1.383 106 I CB -0.297 37.697 38.000 -0.011 0.000 1.097 106 I HN 0.191 nan 8.210 nan 0.000 0.420 107 I N -0.839 119.625 120.570 -0.176 0.000 2.454 107 I HA -0.173 3.996 4.170 -0.000 0.000 0.254 107 I C 1.765 177.823 176.117 -0.098 0.000 1.156 107 I CA 1.568 62.774 61.300 -0.157 0.000 1.433 107 I CB -0.626 37.276 38.000 -0.163 0.000 1.082 107 I HN 0.210 nan 8.210 nan 0.000 0.432 108 N N 0.951 119.618 118.700 -0.056 0.000 2.446 108 N HA -0.048 4.691 4.740 -0.000 0.000 0.179 108 N C 0.464 175.960 175.510 -0.024 0.000 1.054 108 N CA 0.511 53.552 53.050 -0.015 0.000 0.905 108 N CB -0.367 38.134 38.487 0.023 0.000 0.973 108 N HN 0.528 nan 8.380 nan 0.000 0.448 109 D N 1.263 121.628 120.400 -0.059 0.000 2.443 109 D HA -0.049 4.591 4.640 -0.000 0.000 0.239 109 D C 1.340 177.617 176.300 -0.038 0.000 1.136 109 D CA -0.128 53.854 54.000 -0.029 0.000 0.879 109 D CB 1.351 42.121 40.800 -0.050 0.000 1.195 109 D HN 0.237 nan 8.370 nan 0.000 0.443 110 R N 2.616 123.125 120.500 0.014 0.000 2.127 110 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 110 R C 1.477 177.780 176.300 0.005 0.000 1.134 110 R CA 1.392 57.499 56.100 0.012 0.000 0.975 110 R CB -0.149 30.167 30.300 0.027 0.000 0.865 110 R HN 0.341 nan 8.270 nan 0.000 0.447 111 E N -0.221 119.994 120.200 0.025 0.000 2.427 111 E HA 0.037 4.386 4.350 -0.000 0.000 0.196 111 E C 1.054 177.630 176.600 -0.040 0.000 1.028 111 E CA 0.718 57.142 56.400 0.039 0.000 0.864 111 E CB 0.320 30.122 29.700 0.170 0.000 0.813 111 E HN 0.305 nan 8.360 nan 0.000 0.514 112 M N -0.918 118.597 119.600 -0.142 0.000 2.333 112 M HA 0.200 4.680 4.480 -0.000 0.000 0.257 112 M C 1.229 177.475 176.300 -0.091 0.000 1.078 112 M CA 0.204 55.398 55.300 -0.176 0.000 1.005 112 M CB 0.067 32.449 32.600 -0.363 0.000 1.444 112 M HN 0.010 nan 8.290 nan 0.000 0.496 113 R N 1.119 121.585 120.500 -0.056 0.000 2.165 113 R HA -0.186 4.154 4.340 -0.000 0.000 0.254 113 R C 0.541 176.835 176.300 -0.011 0.000 1.153 113 R CA 1.575 57.660 56.100 -0.025 0.000 0.971 113 R CB -0.213 30.081 30.300 -0.011 0.000 0.878 113 R HN 0.388 nan 8.270 nan 0.000 0.449 114 D N -0.656 119.738 120.400 -0.010 0.000 2.559 114 D HA 0.200 4.840 4.640 -0.000 0.000 0.234 114 D C -0.782 175.521 176.300 0.005 0.000 1.226 114 D CA 0.052 54.052 54.000 0.000 0.000 0.830 114 D CB 0.795 41.593 40.800 -0.003 0.000 1.028 114 D HN 0.204 nan 8.370 nan 0.000 0.492 115 A N 1.118 123.941 122.820 0.006 0.000 2.301 115 A HA 0.469 4.789 4.320 -0.000 0.000 0.312 115 A C 0.141 177.762 177.584 0.060 0.000 1.182 115 A CA -0.592 51.459 52.037 0.024 0.000 0.826 115 A CB 1.174 20.179 19.000 0.009 0.000 1.134 115 A HN 0.316 nan 8.150 nan 0.000 0.501 116 I N 2.514 123.137 120.570 0.088 0.000 2.519 116 I HA 0.394 4.564 4.170 -0.000 0.000 0.287 116 I C -0.921 175.347 176.117 0.251 0.000 1.047 116 I CA -0.574 60.826 61.300 0.166 0.000 1.381 116 I CB 0.566 38.615 38.000 0.082 0.000 1.417 116 I HN 0.530 nan 8.210 nan 0.000 0.540 117 I N 8.221 129.004 120.570 0.354 0.000 2.359 117 I HA 0.215 4.385 4.170 -0.000 0.000 0.284 117 I C -0.798 175.449 176.117 0.216 0.000 1.018 117 I CA -0.613 60.833 61.300 0.242 0.000 1.173 117 I CB 1.410 39.497 38.000 0.146 0.000 1.326 117 I HN 0.407 nan 8.210 nan 0.000 0.462 118 L N 8.631 129.923 121.223 0.114 0.000 2.280 118 L HA 0.573 4.913 4.340 -0.000 0.000 0.287 118 L C -0.657 176.073 176.870 -0.234 0.000 1.023 118 L CA -0.114 54.650 54.840 -0.126 0.000 0.819 118 L CB 0.858 42.865 42.059 -0.086 0.000 1.212 118 L HN 0.402 nan 8.230 nan 0.000 0.420 119 I N 5.546 125.949 120.570 -0.279 0.000 2.321 119 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 119 I C -0.837 175.119 176.117 -0.269 0.000 0.998 119 I CA -0.402 60.788 61.300 -0.184 0.000 1.227 119 I CB 0.951 38.884 38.000 -0.111 0.000 1.368 119 I HN 0.462 nan 8.210 nan 0.000 0.466 120 F N 4.867 124.777 119.950 -0.066 0.000 2.390 120 F HA 0.343 4.870 4.527 -0.000 0.000 0.361 120 F C 0.835 176.583 175.800 -0.086 0.000 1.124 120 F CA -0.737 57.209 58.000 -0.091 0.000 1.149 120 F CB 1.195 40.137 39.000 -0.096 0.000 1.160 120 F HN 0.452 nan 8.300 nan 0.000 0.501 121 A N 4.308 127.198 122.820 0.117 0.000 2.671 121 A HA 0.286 4.606 4.320 -0.000 0.000 0.306 121 A C 0.202 177.811 177.584 0.042 0.000 1.473 121 A CA -0.292 51.773 52.037 0.048 0.000 1.155 121 A CB -0.724 18.281 19.000 0.008 0.000 1.123 121 A HN 0.713 nan 8.150 nan 0.000 0.545 122 N N 0.992 119.704 118.700 0.020 0.000 2.476 122 N HA 0.368 5.108 4.740 -0.000 0.000 0.276 122 N C 0.027 175.518 175.510 -0.031 0.000 1.204 122 N CA -0.318 52.716 53.050 -0.027 0.000 0.974 122 N CB 0.447 38.897 38.487 -0.063 0.000 1.204 122 N HN 0.474 nan 8.380 nan 0.000 0.543 123 K N -0.249 120.123 120.400 -0.046 0.000 3.192 123 K HA -0.202 4.118 4.320 -0.000 0.000 0.278 123 K C 0.179 176.765 176.600 -0.022 0.000 1.164 123 K CA 0.187 56.453 56.287 -0.035 0.000 0.816 123 K CB -1.011 31.472 32.500 -0.030 0.000 1.256 123 K HN 0.560 nan 8.250 nan 0.000 0.497 124 Q N 0.964 120.752 119.800 -0.020 0.000 2.234 124 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 124 Q C 1.688 177.681 176.000 -0.012 0.000 0.980 124 Q CA 2.155 57.952 55.803 -0.011 0.000 0.869 124 Q CB -0.168 28.566 28.738 -0.006 0.000 0.912 124 Q HN 0.682 nan 8.270 nan 0.000 0.436 125 D N -0.491 119.899 120.400 -0.017 0.000 2.264 125 D HA -0.137 4.503 4.640 -0.000 0.000 0.208 125 D C 0.560 176.852 176.300 -0.013 0.000 0.966 125 D CA 0.201 54.193 54.000 -0.015 0.000 0.864 125 D CB -0.187 40.602 40.800 -0.019 0.000 0.933 125 D HN 0.210 nan 8.370 nan 0.000 0.499 126 L N 1.091 122.306 121.223 -0.013 0.000 2.380 126 L HA 0.124 4.464 4.340 -0.000 0.000 0.273 126 L C -1.053 175.812 176.870 -0.007 0.000 1.138 126 L CA -1.629 53.205 54.840 -0.010 0.000 0.832 126 L CB 0.830 42.882 42.059 -0.011 0.000 1.124 126 L HN -0.233 nan 8.230 nan 0.000 0.454 127 P HA -0.218 nan 4.420 nan 0.000 0.214 127 P C 0.726 178.023 177.300 -0.004 0.000 1.164 127 P CA 1.313 64.410 63.100 -0.005 0.000 0.942 127 P CB 0.238 31.935 31.700 -0.005 0.000 0.791 128 D N -1.088 119.311 120.400 -0.003 0.000 2.144 128 D HA 0.027 4.667 4.640 -0.000 0.000 0.199 128 D C 0.577 176.876 176.300 -0.001 0.000 0.984 128 D CA 0.919 54.918 54.000 -0.001 0.000 0.834 128 D CB -1.057 39.743 40.800 -0.000 0.000 0.955 128 D HN 0.122 nan 8.370 nan 0.000 0.465 129 A N 0.781 123.600 122.820 -0.001 0.000 2.359 129 A HA -0.236 4.084 4.320 -0.000 0.000 0.302 129 A C 0.411 177.996 177.584 0.003 0.000 0.866 129 A CA 0.635 52.672 52.037 -0.000 0.000 1.251 129 A CB -0.702 18.296 19.000 -0.003 0.000 0.694 129 A HN 0.262 nan 8.150 nan 0.000 0.325 130 M N 2.459 122.063 119.600 0.006 0.000 2.249 130 M HA 0.146 4.626 4.480 -0.000 0.000 0.340 130 M C 0.547 176.854 176.300 0.012 0.000 1.166 130 M CA 0.526 55.832 55.300 0.010 0.000 1.115 130 M CB 0.325 32.934 32.600 0.014 0.000 1.606 130 M HN 0.629 nan 8.290 nan 0.000 0.448 131 K N 3.206 123.616 120.400 0.017 0.000 2.098 131 K HA 0.299 4.619 4.320 -0.000 0.000 0.244 131 K C -1.863 174.763 176.600 0.044 0.000 1.014 131 K CA -1.360 54.941 56.287 0.022 0.000 0.917 131 K CB -0.236 32.269 32.500 0.009 0.000 1.072 131 K HN 0.195 nan 8.250 nan 0.000 0.477 132 P HA -0.185 nan 4.420 nan 0.000 0.215 132 P C 0.540 177.898 177.300 0.098 0.000 1.157 132 P CA 1.513 64.643 63.100 0.049 0.000 0.874 132 P CB 0.083 31.803 31.700 0.033 0.000 0.790 133 H N -0.641 118.426 119.070 -0.005 0.000 2.319 133 H HA -0.163 4.393 4.556 -0.000 0.000 0.297 133 H C 2.070 177.402 175.328 0.006 0.000 1.097 133 H CA 1.813 57.869 56.048 0.013 0.000 1.285 133 H CB -0.753 29.020 29.762 0.019 0.000 1.368 133 H HN 0.261 nan 8.280 nan 0.000 0.495 134 E N -0.028 120.252 120.200 0.134 0.000 2.085 134 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 134 E C 1.856 178.470 176.600 0.024 0.000 0.994 134 E CA 1.114 57.552 56.400 0.063 0.000 0.801 134 E CB 0.050 29.777 29.700 0.046 0.000 0.743 134 E HN 0.293 nan 8.360 nan 0.000 0.453 135 I N 1.323 121.902 120.570 0.014 0.000 2.226 135 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 135 I C 2.385 178.462 176.117 -0.068 0.000 1.100 135 I CA 1.343 62.632 61.300 -0.018 0.000 1.374 135 I CB -1.337 36.652 38.000 -0.019 0.000 1.057 135 I HN 0.287 nan 8.210 nan 0.000 0.413 136 Q N 0.429 120.185 119.800 -0.072 0.000 2.112 136 Q HA -0.241 4.099 4.340 -0.000 0.000 0.206 136 Q C 2.125 178.051 176.000 -0.123 0.000 0.987 136 Q CA 1.688 57.408 55.803 -0.137 0.000 0.858 136 Q CB -0.095 28.617 28.738 -0.043 0.000 0.905 136 Q HN 0.601 nan 8.270 nan 0.000 0.420 137 E N 0.543 120.716 120.200 -0.046 0.000 2.016 137 E HA -0.150 4.199 4.350 -0.000 0.000 0.190 137 E C 1.997 178.577 176.600 -0.034 0.000 0.985 137 E CA 0.742 57.126 56.400 -0.028 0.000 0.802 137 E CB 0.077 29.782 29.700 0.007 0.000 0.762 137 E HN 0.020 nan 8.360 nan 0.000 0.448 138 K N 0.747 121.134 120.400 -0.021 0.000 2.160 138 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 138 K C 1.734 178.324 176.600 -0.016 0.000 1.047 138 K CA 0.989 57.270 56.287 -0.011 0.000 0.930 138 K CB -0.103 32.398 32.500 0.002 0.000 0.720 138 K HN 0.098 nan 8.250 nan 0.000 0.450 139 L N -1.183 120.007 121.223 -0.055 0.000 2.592 139 L HA 0.165 4.505 4.340 -0.000 0.000 0.227 139 L C 1.010 177.854 176.870 -0.043 0.000 1.127 139 L CA 0.324 55.115 54.840 -0.081 0.000 0.884 139 L CB -0.091 41.864 42.059 -0.174 0.000 1.065 139 L HN 0.440 nan 8.230 nan 0.000 0.457 140 G N 0.250 109.028 108.800 -0.037 0.000 2.155 140 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.257 140 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.257 140 G C 0.887 175.719 174.900 -0.114 0.000 0.983 140 G CA 0.448 45.547 45.100 -0.001 0.000 0.676 140 G HN 0.353 nan 8.290 nan 0.000 0.528 141 L N 0.038 121.039 121.223 -0.369 0.000 2.275 141 L HA -0.045 4.295 4.340 -0.000 0.000 0.215 141 L C 2.989 179.614 176.870 -0.408 0.000 1.119 141 L CA 1.762 56.120 54.840 -0.803 0.000 0.790 141 L CB -0.552 40.499 42.059 -1.680 0.000 0.919 141 L HN 0.344 nan 8.230 nan 0.000 0.443 142 T N -0.490 113.995 114.554 -0.116 0.000 2.759 142 T HA -0.184 4.166 4.350 -0.000 0.000 0.269 142 T C 1.680 176.470 174.700 0.151 0.000 1.042 142 T CA 1.158 63.340 62.100 0.135 0.000 1.140 142 T CB -0.193 68.716 68.868 0.068 0.000 0.864 142 T HN 0.349 nan 8.240 nan 0.000 0.455 143 R N 0.575 121.112 120.500 0.063 0.000 2.328 143 R HA 0.253 4.592 4.340 -0.000 0.000 0.206 143 R C -0.077 176.284 176.300 0.101 0.000 0.990 143 R CA 0.291 56.430 56.100 0.065 0.000 1.085 143 R CB -0.228 30.082 30.300 0.017 0.000 0.998 143 R HN 0.397 nan 8.270 nan 0.000 0.484 144 I N 1.896 122.576 120.570 0.183 0.000 2.390 144 I HA 0.270 4.440 4.170 -0.000 0.000 0.283 144 I C 0.116 176.471 176.117 0.397 0.000 1.016 144 I CA -0.642 60.808 61.300 0.250 0.000 1.151 144 I CB 0.898 38.998 38.000 0.167 0.000 1.293 144 I HN -0.066 nan 8.210 nan 0.000 0.458 145 R N 3.117 123.750 120.500 0.222 0.000 2.944 145 R HA 0.406 4.746 4.340 -0.000 0.000 0.233 145 R C -0.517 175.860 176.300 0.128 0.000 1.346 145 R CA -0.985 55.212 56.100 0.162 0.000 1.082 145 R CB 0.435 30.792 30.300 0.094 0.000 1.434 145 R HN 0.494 nan 8.270 nan 0.000 0.510 146 D N 0.390 120.838 120.400 0.081 0.000 2.705 146 D HA -0.182 4.457 4.640 -0.000 0.000 0.240 146 D C -0.840 175.512 176.300 0.087 0.000 1.137 146 D CA 1.119 55.157 54.000 0.063 0.000 0.677 146 D CB -0.504 40.327 40.800 0.052 0.000 1.049 146 D HN 0.341 nan 8.370 nan 0.000 0.427 147 R N 0.083 120.646 120.500 0.105 0.000 5.523 147 R HA 0.176 4.516 4.340 -0.000 0.000 0.269 147 R C -1.669 174.743 176.300 0.186 0.000 0.936 147 R CA -0.463 55.736 56.100 0.166 0.000 1.517 147 R CB 0.314 30.760 30.300 0.242 0.000 1.223 147 R HN 0.050 nan 8.270 nan 0.000 0.672 148 N N 4.520 123.319 118.700 0.165 0.000 2.408 148 N HA 0.466 5.206 4.740 -0.000 0.000 0.257 148 N C -1.008 174.784 175.510 0.470 0.000 1.064 148 N CA 0.025 53.189 53.050 0.191 0.000 0.952 148 N CB 0.574 39.113 38.487 0.087 0.000 1.093 148 N HN 0.445 nan 8.380 nan 0.000 0.490 149 W N 3.230 124.750 121.300 0.366 0.000 3.040 149 W HA 0.583 5.243 4.660 -0.000 0.000 0.344 149 W C -1.842 174.640 176.519 -0.062 0.000 1.201 149 W CA -0.962 56.494 57.345 0.184 0.000 1.119 149 W CB 0.774 30.248 29.460 0.023 0.000 1.478 149 W HN 0.367 nan 8.180 nan 0.000 0.586 150 Y N 0.475 120.678 120.300 -0.162 0.000 2.393 150 Y HA 0.384 4.933 4.550 -0.000 0.000 0.320 150 Y C -1.925 173.776 175.900 -0.332 0.000 1.241 150 Y CA -1.155 56.621 58.100 -0.540 0.000 1.122 150 Y CB 1.028 38.423 38.460 -1.775 0.000 1.322 150 Y HN 0.368 nan 8.280 nan 0.000 0.441 151 V N 6.257 125.776 119.914 -0.658 0.000 2.348 151 V HA 0.333 4.453 4.120 -0.000 0.000 0.270 151 V C -0.327 175.276 176.094 -0.819 0.000 1.037 151 V CA -0.460 61.508 62.300 -0.554 0.000 0.872 151 V CB 1.054 32.733 31.823 -0.240 0.000 1.002 151 V HN 0.657 nan 8.190 nan 0.000 0.464 152 Q N 8.543 127.998 119.800 -0.575 0.000 2.303 152 Q HA 0.438 4.778 4.340 -0.000 0.000 0.257 152 Q C -2.662 173.330 176.000 -0.013 0.000 0.941 152 Q CA -1.996 53.637 55.803 -0.284 0.000 0.931 152 Q CB 1.762 30.446 28.738 -0.090 0.000 1.215 152 Q HN 0.408 nan 8.270 nan 0.000 0.437 153 P HA 0.201 nan 4.420 nan 0.000 0.275 153 P C -1.298 176.050 177.300 0.079 0.000 1.227 153 P CA -0.171 62.951 63.100 0.037 0.000 0.781 153 P CB 1.278 32.991 31.700 0.022 0.000 0.906 154 S N 1.493 117.220 115.700 0.045 0.000 2.596 154 S HA 0.558 5.028 4.470 -0.000 0.000 0.270 154 S C -1.407 173.151 174.600 -0.069 0.000 1.155 154 S CA -0.726 57.457 58.200 -0.028 0.000 0.827 154 S CB 1.333 64.445 63.200 -0.146 0.000 1.130 154 S HN 0.576 nan 8.310 nan 0.000 0.467 155 C N 2.507 121.747 119.300 -0.101 0.000 2.801 155 C HA 0.792 5.252 4.460 -0.000 0.000 0.296 155 C C 1.595 176.510 174.990 -0.125 0.000 1.054 155 C CA 0.179 59.143 59.018 -0.090 0.000 1.442 155 C CB -0.488 27.221 27.740 -0.052 0.000 1.860 155 C HN 1.228 nan 8.230 nan 0.000 0.459 156 A N 3.429 126.152 122.820 -0.162 0.000 1.948 156 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 156 A C 2.267 179.780 177.584 -0.119 0.000 1.177 156 A CA 2.834 54.757 52.037 -0.190 0.000 0.636 156 A CB -0.841 18.043 19.000 -0.193 0.000 0.815 156 A HN 1.256 nan 8.150 nan 0.000 0.449 157 T N -2.057 112.448 114.554 -0.082 0.000 2.867 157 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 157 T C 1.911 176.585 174.700 -0.043 0.000 1.057 157 T CA 1.962 64.031 62.100 -0.053 0.000 1.136 157 T CB -0.557 68.286 68.868 -0.041 0.000 0.874 157 T HN 0.706 nan 8.240 nan 0.000 0.466 158 S N 0.104 115.776 115.700 -0.046 0.000 2.475 158 S HA 0.522 4.992 4.470 -0.000 0.000 0.224 158 S C 1.991 176.575 174.600 -0.027 0.000 1.042 158 S CA 0.528 58.709 58.200 -0.031 0.000 0.935 158 S CB -0.130 63.055 63.200 -0.025 0.000 0.801 158 S HN 1.170 nan 8.310 nan 0.000 0.509 159 G N 1.059 109.832 108.800 -0.045 0.000 2.231 159 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.206 159 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.206 159 G C -0.669 174.220 174.900 -0.019 0.000 0.996 159 G CA -0.160 44.922 45.100 -0.029 0.000 0.645 159 G HN 0.473 nan 8.290 nan 0.000 0.498 160 D N 0.992 121.378 120.400 -0.023 0.000 2.520 160 D HA 0.423 5.063 4.640 -0.000 0.000 0.243 160 D C 1.494 177.796 176.300 0.003 0.000 1.160 160 D CA 2.122 56.123 54.000 0.002 0.000 0.877 160 D CB 0.466 41.265 40.800 -0.002 0.000 1.150 160 D HN 1.332 nan 8.370 nan 0.000 0.494 161 G N 1.959 110.796 108.800 0.062 0.000 2.268 161 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.240 161 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.240 161 G C 1.295 176.294 174.900 0.165 0.000 1.010 161 G CA 0.293 45.467 45.100 0.123 0.000 0.618 161 G HN 0.490 nan 8.290 nan 0.000 0.516 162 L N -0.897 120.328 121.223 0.004 0.000 1.990 162 L HA -0.129 4.211 4.340 -0.000 0.000 0.213 162 L C 2.590 179.422 176.870 -0.062 0.000 1.072 162 L CA 2.287 57.048 54.840 -0.133 0.000 0.755 162 L CB -0.639 41.231 42.059 -0.314 0.000 0.889 162 L HN 0.370 nan 8.230 nan 0.000 0.432 163 Y N 0.207 120.453 120.300 -0.090 0.000 2.263 163 Y HA -0.194 4.356 4.550 -0.000 0.000 0.292 163 Y C 2.576 178.510 175.900 0.056 0.000 1.130 163 Y CA 1.036 59.011 58.100 -0.209 0.000 1.179 163 Y CB -0.245 37.993 38.460 -0.370 0.000 0.998 163 Y HN 0.147 nan 8.280 nan 0.000 0.532 164 E N -0.384 119.980 120.200 0.273 0.000 2.171 164 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 164 E C 2.416 179.204 176.600 0.315 0.000 0.997 164 E CA 1.303 57.873 56.400 0.284 0.000 0.810 164 E CB -0.604 29.243 29.700 0.244 0.000 0.738 164 E HN 0.523 nan 8.360 nan 0.000 0.467 165 G N 0.232 109.216 108.800 0.307 0.000 2.396 165 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.214 165 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.214 165 G C 1.482 176.514 174.900 0.221 0.000 1.166 165 G CA 0.294 45.547 45.100 0.256 0.000 0.793 165 G HN 0.144 nan 8.290 nan 0.000 0.533 166 L N 0.665 121.960 121.223 0.120 0.000 2.079 166 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 166 L C 3.146 180.203 176.870 0.313 0.000 1.081 166 L CA 1.532 56.377 54.840 0.009 0.000 0.752 166 L CB -0.906 41.014 42.059 -0.233 0.000 0.896 166 L HN 0.177 nan 8.230 nan 0.000 0.433 167 T N -1.260 113.551 114.554 0.428 0.000 2.720 167 T HA -0.272 4.077 4.350 -0.000 0.000 0.268 167 T C 1.353 176.202 174.700 0.248 0.000 1.037 167 T CA 1.753 64.061 62.100 0.346 0.000 1.144 167 T CB -0.369 68.691 68.868 0.321 0.000 0.864 167 T HN 0.521 nan 8.240 nan 0.000 0.444 168 W N 1.382 122.728 121.300 0.077 0.000 2.381 168 W HA 0.031 4.691 4.660 -0.000 0.000 0.301 168 W C 1.772 178.312 176.519 0.036 0.000 1.205 168 W CA 0.711 58.043 57.345 -0.022 0.000 1.285 168 W CB -0.418 28.983 29.460 -0.098 0.000 1.133 168 W HN 0.155 nan 8.180 nan 0.000 0.521 169 L N -0.169 121.227 121.223 0.289 0.000 2.046 169 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 169 L C 2.429 179.371 176.870 0.120 0.000 1.077 169 L CA 1.825 56.781 54.840 0.194 0.000 0.747 169 L CB -1.301 41.011 42.059 0.423 0.000 0.896 169 L HN -0.053 nan 8.230 nan 0.000 0.432 170 T N -1.321 113.380 114.554 0.245 0.000 2.622 170 T HA -0.241 4.109 4.350 -0.000 0.000 0.266 170 T C 1.964 176.630 174.700 -0.056 0.000 1.047 170 T CA 1.771 63.948 62.100 0.129 0.000 1.159 170 T CB -0.395 68.571 68.868 0.163 0.000 0.863 170 T HN 0.299 nan 8.240 nan 0.000 0.422 171 S N 1.111 116.748 115.700 -0.105 0.000 2.559 171 S HA -0.119 4.351 4.470 -0.000 0.000 0.250 171 S C 1.123 175.546 174.600 -0.296 0.000 0.977 171 S CA 0.953 59.038 58.200 -0.191 0.000 0.958 171 S CB -0.509 62.566 63.200 -0.209 0.000 0.751 171 S HN 0.416 nan 8.310 nan 0.000 0.534 172 N N -0.317 118.184 118.700 -0.331 0.000 2.238 172 N HA 0.228 4.968 4.740 -0.000 0.000 0.235 172 N C -0.226 175.154 175.510 -0.217 0.000 1.209 172 N CA 0.548 53.379 53.050 -0.365 0.000 0.879 172 N CB 0.441 38.546 38.487 -0.636 0.000 1.136 172 N HN 0.392 nan 8.380 nan 0.000 0.517 173 Y N 0.502 120.707 120.300 -0.158 0.000 2.737 173 Y HA 0.049 4.599 4.550 -0.000 0.000 0.173 173 Y C 1.123 176.961 175.900 -0.104 0.000 1.658 173 Y CA 0.802 58.831 58.100 -0.119 0.000 1.207 173 Y CB -2.646 35.751 38.460 -0.105 0.000 1.810 173 Y HN 0.715 nan 8.280 nan 0.000 0.293 174 K N 0.000 120.342 120.400 -0.096 0.000 2.780 174 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 174 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 174 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543