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 2xcd_1_E DATA FIRST_RESID 2 DATA SEQUENCE TMQIKIKYLD ETQTRISKIE QGDWIDLRAA EDVTIKKDEF KLVPLGVAME DATA SEQUENCE LPEGYEAHVV PRSSTYKNFG VIQTNSMGVI DESYKGDNDF WFFPAYALRD DATA SEQUENCE TEIKKGDRIC QFRIMKKMPA VELVEVEHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.672 174.700 -0.047 0.000 1.109 2 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 2 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 3 M N 2.433 121.991 119.600 -0.070 0.000 2.260 3 M HA 0.114 4.594 4.480 -0.000 0.000 0.348 3 M C 0.306 176.549 176.300 -0.095 0.000 1.342 3 M CA 0.619 55.858 55.300 -0.100 0.000 1.040 3 M CB 0.229 32.721 32.600 -0.180 0.000 1.810 3 M HN 0.439 nan 8.290 nan 0.000 0.453 4 Q N 3.901 123.654 119.800 -0.079 0.000 2.256 4 Q HA 0.561 4.901 4.340 -0.000 0.000 0.257 4 Q C -0.989 174.970 176.000 -0.068 0.000 0.936 4 Q CA -0.410 55.356 55.803 -0.063 0.000 0.903 4 Q CB 2.095 30.806 28.738 -0.045 0.000 1.263 4 Q HN 0.638 nan 8.270 nan 0.000 0.440 5 I N 2.726 123.260 120.570 -0.059 0.000 2.339 5 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 5 I C -0.228 175.847 176.117 -0.070 0.000 0.994 5 I CA -0.612 60.655 61.300 -0.056 0.000 1.191 5 I CB 1.141 39.123 38.000 -0.029 0.000 1.343 5 I HN 0.293 nan 8.210 nan 0.000 0.458 6 K N 6.998 127.348 120.400 -0.082 0.000 2.258 6 K HA 0.547 4.867 4.320 -0.000 0.000 0.284 6 K C -0.720 175.776 176.600 -0.173 0.000 1.051 6 K CA -0.305 55.920 56.287 -0.103 0.000 0.923 6 K CB 1.885 34.332 32.500 -0.087 0.000 1.046 6 K HN 0.515 nan 8.250 nan 0.000 0.474 7 I N 2.225 122.670 120.570 -0.209 0.000 2.498 7 I HA 0.257 4.427 4.170 -0.000 0.000 0.290 7 I C -1.191 174.689 176.117 -0.395 0.000 1.032 7 I CA -0.702 60.374 61.300 -0.372 0.000 1.073 7 I CB 1.329 39.060 38.000 -0.449 0.000 1.251 7 I HN 0.490 nan 8.210 nan 0.000 0.426 8 K N 6.657 126.771 120.400 -0.477 0.000 2.292 8 K HA 0.412 4.732 4.320 -0.000 0.000 0.257 8 K C -1.872 174.486 176.600 -0.402 0.000 0.940 8 K CA -0.491 55.593 56.287 -0.337 0.000 0.811 8 K CB 1.311 33.657 32.500 -0.256 0.000 1.120 8 K HN 0.517 nan 8.250 nan 0.000 0.428 9 Y N 2.659 122.964 120.300 0.008 0.000 2.376 9 Y HA 0.087 4.637 4.550 -0.000 0.000 0.325 9 Y C 1.220 177.247 175.900 0.211 0.000 1.199 9 Y CA -0.741 57.411 58.100 0.087 0.000 1.206 9 Y CB 1.108 39.580 38.460 0.019 0.000 1.229 9 Y HN 0.561 nan 8.280 nan 0.000 0.480 10 L N 1.372 122.822 121.223 0.378 0.000 2.046 10 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 10 L C -0.037 176.876 176.870 0.072 0.000 1.077 10 L CA 1.958 56.859 54.840 0.102 0.000 0.747 10 L CB -0.735 41.172 42.059 -0.253 0.000 0.896 10 L HN 0.938 nan 8.230 nan 0.000 0.432 11 D N -4.057 116.395 120.400 0.086 0.000 2.713 11 D HA 0.056 4.696 4.640 -0.000 0.000 0.306 11 D C 0.391 176.706 176.300 0.026 0.000 1.299 11 D CA 0.036 54.062 54.000 0.044 0.000 0.823 11 D CB -0.035 40.765 40.800 -0.000 0.000 1.353 11 D HN 0.120 nan 8.370 nan 0.000 0.447 12 E N -0.786 119.413 120.200 -0.001 0.000 2.333 12 E HA -0.201 4.148 4.350 -0.000 0.000 0.198 12 E C 1.121 177.688 176.600 -0.055 0.000 1.007 12 E CA 1.649 58.031 56.400 -0.031 0.000 0.845 12 E CB -0.390 29.296 29.700 -0.024 0.000 0.766 12 E HN 0.524 nan 8.360 nan 0.000 0.507 13 T N -1.528 113.002 114.554 -0.041 0.000 3.088 13 T HA -0.018 4.332 4.350 -0.000 0.000 0.259 13 T C 0.806 175.470 174.700 -0.060 0.000 1.122 13 T CA -0.214 61.858 62.100 -0.047 0.000 1.095 13 T CB 0.062 68.910 68.868 -0.033 0.000 0.930 13 T HN -0.013 nan 8.240 nan 0.000 0.508 14 Q N 2.537 122.299 119.800 -0.063 0.000 2.311 14 Q HA 0.219 4.559 4.340 -0.000 0.000 0.272 14 Q C -0.163 175.736 176.000 -0.167 0.000 1.012 14 Q CA 0.298 56.060 55.803 -0.068 0.000 0.891 14 Q CB 0.609 29.364 28.738 0.028 0.000 1.201 14 Q HN 0.250 nan 8.270 nan 0.000 0.391 15 T N 3.745 118.228 114.554 -0.117 0.000 2.870 15 T HA 0.144 4.493 4.350 -0.000 0.000 0.300 15 T C 0.433 175.006 174.700 -0.211 0.000 0.989 15 T CA -0.339 61.679 62.100 -0.137 0.000 1.139 15 T CB 0.291 69.120 68.868 -0.064 0.000 0.920 15 T HN 0.216 nan 8.240 nan 0.000 0.537 16 R N 2.332 122.653 120.500 -0.299 0.000 2.539 16 R HA 0.316 4.656 4.340 -0.000 0.000 0.275 16 R C 0.256 176.527 176.300 -0.049 0.000 1.077 16 R CA -0.651 55.225 56.100 -0.373 0.000 1.097 16 R CB 0.033 30.114 30.300 -0.364 0.000 1.018 16 R HN 0.603 nan 8.270 nan 0.000 0.483 17 I N 2.497 123.147 120.570 0.132 0.000 2.671 17 I HA -0.084 4.086 4.170 -0.000 0.000 0.285 17 I C 0.438 176.595 176.117 0.067 0.000 1.148 17 I CA 0.444 61.821 61.300 0.127 0.000 1.386 17 I CB 0.230 38.334 38.000 0.173 0.000 1.406 17 I HN 0.547 nan 8.210 nan 0.000 0.540 18 S N 5.456 121.179 115.700 0.037 0.000 2.587 18 S HA 0.015 4.485 4.470 -0.000 0.000 0.260 18 S C 0.432 175.044 174.600 0.020 0.000 1.353 18 S CA -0.417 57.794 58.200 0.018 0.000 0.995 18 S CB 0.426 63.634 63.200 0.013 0.000 0.912 18 S HN 0.382 nan 8.310 nan 0.000 0.568 19 K N 2.084 122.490 120.400 0.010 0.000 2.436 19 K HA 0.095 4.414 4.320 -0.000 0.000 0.282 19 K C -0.310 176.292 176.600 0.003 0.000 1.044 19 K CA -0.201 56.090 56.287 0.006 0.000 1.028 19 K CB -0.917 31.583 32.500 0.001 0.000 0.919 19 K HN 0.459 nan 8.250 nan 0.000 0.474 20 I N 0.120 120.689 120.570 -0.002 0.000 2.581 20 I HA 0.291 4.460 4.170 -0.000 0.000 0.288 20 I C 0.316 176.426 176.117 -0.011 0.000 1.047 20 I CA -0.052 61.242 61.300 -0.010 0.000 1.374 20 I CB 0.836 38.818 38.000 -0.030 0.000 1.423 20 I HN 0.359 nan 8.210 nan 0.000 0.549 21 E N 4.830 125.025 120.200 -0.007 0.000 2.152 21 E HA 0.103 4.453 4.350 -0.000 0.000 0.285 21 E C -0.718 175.873 176.600 -0.014 0.000 1.043 21 E CA -0.472 55.925 56.400 -0.005 0.000 0.839 21 E CB 0.815 30.518 29.700 0.005 0.000 1.069 21 E HN 0.567 nan 8.360 nan 0.000 0.399 22 Q N 1.207 120.996 119.800 -0.019 0.000 2.300 22 Q HA 0.117 4.457 4.340 -0.000 0.000 0.280 22 Q C 0.991 176.976 176.000 -0.025 0.000 1.033 22 Q CA 0.853 56.638 55.803 -0.031 0.000 0.903 22 Q CB 1.079 29.800 28.738 -0.029 0.000 1.195 22 Q HN 0.943 nan 8.270 nan 0.000 0.386 23 G N 3.248 112.021 108.800 -0.045 0.000 2.399 23 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 23 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 23 G C -0.133 174.761 174.900 -0.011 0.000 1.096 23 G CA -0.075 45.007 45.100 -0.029 0.000 0.650 23 G HN 0.578 nan 8.290 nan 0.000 0.512 24 D N 0.847 121.256 120.400 0.016 0.000 2.399 24 D HA 0.398 5.038 4.640 -0.000 0.000 0.241 24 D C 0.720 177.070 176.300 0.084 0.000 1.133 24 D CA -0.186 53.868 54.000 0.090 0.000 0.890 24 D CB 0.262 41.103 40.800 0.068 0.000 1.201 24 D HN 0.299 nan 8.370 nan 0.000 0.432 25 W N 1.027 122.279 121.300 -0.080 0.000 2.123 25 W HA 0.205 4.864 4.660 -0.000 0.000 0.351 25 W C 0.491 176.917 176.519 -0.155 0.000 1.292 25 W CA -0.024 57.245 57.345 -0.127 0.000 1.263 25 W CB 0.068 29.503 29.460 -0.042 0.000 1.165 25 W HN 0.132 nan 8.180 nan 0.000 0.590 26 I N 2.816 123.346 120.570 -0.067 0.000 2.406 26 I HA 0.104 4.274 4.170 -0.000 0.000 0.290 26 I C -0.409 175.795 176.117 0.144 0.000 0.999 26 I CA -1.025 60.217 61.300 -0.096 0.000 1.124 26 I CB 1.112 38.859 38.000 -0.421 0.000 1.289 26 I HN 0.110 nan 8.210 nan 0.000 0.441 27 D N 6.936 127.432 120.400 0.161 0.000 2.345 27 D HA 0.492 5.132 4.640 -0.000 0.000 0.247 27 D C -0.331 176.095 176.300 0.211 0.000 1.108 27 D CA 0.177 54.289 54.000 0.187 0.000 0.894 27 D CB 1.349 42.220 40.800 0.119 0.000 1.203 27 D HN 0.254 nan 8.370 nan 0.000 0.430 28 L N 1.682 123.026 121.223 0.202 0.000 2.354 28 L HA 0.544 4.883 4.340 -0.000 0.000 0.269 28 L C 0.283 177.195 176.870 0.070 0.000 1.005 28 L CA -0.921 54.013 54.840 0.158 0.000 0.819 28 L CB 1.915 44.099 42.059 0.209 0.000 1.311 28 L HN 0.066 nan 8.230 nan 0.000 0.423 29 R N 1.282 121.810 120.500 0.045 0.000 2.562 29 R HA 0.631 4.971 4.340 -0.000 0.000 0.298 29 R C -0.451 175.834 176.300 -0.026 0.000 0.961 29 R CA -0.846 55.253 56.100 -0.002 0.000 0.881 29 R CB 1.987 32.295 30.300 0.013 0.000 1.159 29 R HN 0.722 nan 8.270 nan 0.000 0.450 30 A N 1.803 124.575 122.820 -0.079 0.000 2.584 30 A HA 0.159 4.479 4.320 -0.000 0.000 0.239 30 A C 1.142 178.697 177.584 -0.048 0.000 1.043 30 A CA 0.658 52.648 52.037 -0.079 0.000 0.756 30 A CB 0.158 19.078 19.000 -0.134 0.000 0.963 30 A HN 0.968 nan 8.150 nan 0.000 0.511 31 A N 2.027 124.822 122.820 -0.042 0.000 2.123 31 A HA 0.307 4.626 4.320 -0.000 0.000 0.214 31 A C 0.772 178.333 177.584 -0.038 0.000 1.152 31 A CA 1.166 53.179 52.037 -0.040 0.000 0.728 31 A CB -0.225 18.735 19.000 -0.067 0.000 0.814 31 A HN 0.992 nan 8.150 nan 0.000 0.464 32 E N -0.926 119.253 120.200 -0.035 0.000 2.445 32 E HA 0.359 4.709 4.350 -0.000 0.000 0.279 32 E C -1.973 174.607 176.600 -0.033 0.000 1.018 32 E CA -1.046 55.337 56.400 -0.028 0.000 0.816 32 E CB 0.359 30.048 29.700 -0.018 0.000 1.356 32 E HN -0.076 nan 8.360 nan 0.000 0.462 33 D N 0.546 120.930 120.400 -0.025 0.000 2.425 33 D HA 0.302 4.942 4.640 -0.000 0.000 0.247 33 D C -0.800 175.485 176.300 -0.025 0.000 1.147 33 D CA 0.214 54.200 54.000 -0.025 0.000 0.879 33 D CB 1.367 42.159 40.800 -0.013 0.000 1.179 33 D HN 0.249 nan 8.370 nan 0.000 0.456 34 V N 2.714 122.608 119.914 -0.034 0.000 2.569 34 V HA 0.286 4.406 4.120 -0.000 0.000 0.301 34 V C 0.105 176.182 176.094 -0.028 0.000 1.044 34 V CA -0.780 61.501 62.300 -0.032 0.000 0.874 34 V CB 2.169 33.966 31.823 -0.043 0.000 1.002 34 V HN 0.470 nan 8.190 nan 0.000 0.424 35 T N 6.449 120.991 114.554 -0.020 0.000 2.837 35 T HA 0.731 5.081 4.350 -0.000 0.000 0.285 35 T C -0.273 174.411 174.700 -0.027 0.000 0.984 35 T CA -0.100 61.990 62.100 -0.016 0.000 1.049 35 T CB 0.709 69.571 68.868 -0.009 0.000 0.947 35 T HN 0.465 nan 8.240 nan 0.000 0.472 36 I N 2.748 123.300 120.570 -0.030 0.000 2.512 36 I HA 0.365 4.534 4.170 -0.000 0.000 0.287 36 I C -0.005 176.084 176.117 -0.047 0.000 1.069 36 I CA -1.143 60.128 61.300 -0.049 0.000 1.056 36 I CB 1.941 39.898 38.000 -0.071 0.000 1.229 36 I HN 0.355 nan 8.210 nan 0.000 0.429 37 K N 4.502 124.874 120.400 -0.047 0.000 2.154 37 K HA 0.273 4.593 4.320 -0.000 0.000 0.264 37 K C 0.007 176.564 176.600 -0.071 0.000 1.008 37 K CA -0.876 55.385 56.287 -0.042 0.000 0.937 37 K CB 1.244 33.728 32.500 -0.025 0.000 1.002 37 K HN 0.491 nan 8.250 nan 0.000 0.469 38 K N 2.104 122.473 120.400 -0.052 0.000 2.543 38 K HA -0.227 4.093 4.320 -0.000 0.000 0.279 38 K C -0.537 176.005 176.600 -0.096 0.000 1.001 38 K CA 1.019 57.270 56.287 -0.060 0.000 1.088 38 K CB 0.045 32.538 32.500 -0.012 0.000 0.863 38 K HN 0.635 nan 8.250 nan 0.000 0.488 39 D N 1.838 122.117 120.400 -0.202 0.000 2.981 39 D HA -0.149 4.491 4.640 -0.000 0.000 0.223 39 D C -0.811 175.352 176.300 -0.228 0.000 1.151 39 D CA 1.244 55.123 54.000 -0.203 0.000 0.827 39 D CB -0.668 40.164 40.800 0.054 0.000 1.101 39 D HN 0.673 nan 8.370 nan 0.000 0.426 40 E N -0.862 119.131 120.200 -0.344 0.000 2.359 40 E HA 0.652 5.002 4.350 -0.000 0.000 0.266 40 E C -0.648 175.875 176.600 -0.130 0.000 0.920 40 E CA -0.898 55.426 56.400 -0.127 0.000 0.788 40 E CB 2.093 31.769 29.700 -0.039 0.000 1.279 40 E HN 0.023 nan 8.360 nan 0.000 0.438 41 F N 1.261 121.179 119.950 -0.053 0.000 2.520 41 F HA 0.574 5.100 4.527 -0.000 0.000 0.322 41 F C -1.104 174.712 175.800 0.026 0.000 1.103 41 F CA -0.610 57.410 58.000 0.033 0.000 0.926 41 F CB 1.424 40.517 39.000 0.154 0.000 1.154 41 F HN 0.167 nan 8.300 nan 0.000 0.453 42 K N 5.740 125.600 120.400 -0.900 0.000 2.513 42 K HA 0.473 4.793 4.320 -0.000 0.000 0.251 42 K C -1.641 174.464 176.600 -0.825 0.000 0.939 42 K CA -0.418 55.490 56.287 -0.631 0.000 0.793 42 K CB 1.638 33.986 32.500 -0.254 0.000 1.241 42 K HN 0.745 nan 8.250 nan 0.000 0.431 43 L N 4.424 125.361 121.223 -0.476 0.000 2.385 43 L HA 0.254 4.593 4.340 -0.000 0.000 0.281 43 L C -0.458 176.459 176.870 0.079 0.000 1.106 43 L CA -0.739 54.015 54.840 -0.143 0.000 0.856 43 L CB 0.751 42.784 42.059 -0.044 0.000 1.186 43 L HN 0.328 nan 8.230 nan 0.000 0.453 44 V N 6.698 126.713 119.914 0.168 0.000 2.368 44 V HA 0.199 4.318 4.120 -0.000 0.000 0.266 44 V C -1.779 174.486 176.094 0.284 0.000 1.045 44 V CA -1.693 60.725 62.300 0.195 0.000 0.899 44 V CB 0.796 32.715 31.823 0.161 0.000 1.006 44 V HN 0.605 nan 8.190 nan 0.000 0.470 45 P HA 0.101 nan 4.420 nan 0.000 0.265 45 P C 0.267 177.502 177.300 -0.109 0.000 1.193 45 P CA 0.179 63.216 63.100 -0.105 0.000 0.765 45 P CB 1.074 32.745 31.700 -0.048 0.000 0.823 46 L N 1.590 122.710 121.223 -0.173 0.000 2.640 46 L HA 0.263 4.603 4.340 -0.000 0.000 0.230 46 L C 1.731 178.585 176.870 -0.026 0.000 1.123 46 L CA 0.547 55.368 54.840 -0.031 0.000 0.900 46 L CB -0.462 41.646 42.059 0.082 0.000 1.146 46 L HN 0.671 nan 8.230 nan 0.000 0.484 47 G N 1.335 110.097 108.800 -0.063 0.000 2.153 47 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.252 47 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.252 47 G C 0.147 175.154 174.900 0.178 0.000 0.994 47 G CA 0.338 45.453 45.100 0.024 0.000 0.698 47 G HN 0.307 nan 8.290 nan 0.000 0.521 48 V N -3.622 116.361 119.914 0.115 0.000 2.841 48 V HA 0.998 5.118 4.120 -0.000 0.000 0.310 48 V C -0.066 175.754 176.094 -0.457 0.000 1.090 48 V CA -0.514 61.639 62.300 -0.246 0.000 0.930 48 V CB 1.816 33.308 31.823 -0.552 0.000 1.014 48 V HN 1.834 nan 8.190 nan 0.000 0.425 49 A N 5.283 127.658 122.820 -0.743 0.000 2.401 49 A HA 1.021 5.341 4.320 -0.000 0.000 0.310 49 A C -0.679 176.541 177.584 -0.606 0.000 1.075 49 A CA -0.832 50.772 52.037 -0.722 0.000 0.746 49 A CB 1.933 20.365 19.000 -0.946 0.000 1.277 49 A HN 1.040 nan 8.150 nan 0.000 0.425 50 M N 0.804 120.164 119.600 -0.400 0.000 2.550 50 M HA 0.415 4.895 4.480 -0.000 0.000 0.292 50 M C -0.682 175.558 176.300 -0.100 0.000 1.221 50 M CA -0.289 54.831 55.300 -0.299 0.000 0.873 50 M CB 2.549 34.912 32.600 -0.396 0.000 1.727 50 M HN 0.803 nan 8.290 nan 0.000 0.459 51 E N 2.708 122.849 120.200 -0.098 0.000 2.081 51 E HA 0.509 4.859 4.350 -0.000 0.000 0.276 51 E C -1.401 175.196 176.600 -0.006 0.000 0.950 51 E CA -0.383 55.997 56.400 -0.034 0.000 0.776 51 E CB 0.925 30.593 29.700 -0.052 0.000 1.094 51 E HN 0.557 nan 8.360 nan 0.000 0.402 52 L N 4.906 126.161 121.223 0.053 0.000 2.466 52 L HA 0.378 4.717 4.340 -0.000 0.000 0.257 52 L C -1.879 175.010 176.870 0.032 0.000 1.189 52 L CA -2.174 52.704 54.840 0.062 0.000 0.813 52 L CB 0.039 42.183 42.059 0.142 0.000 1.118 52 L HN 0.483 nan 8.230 nan 0.000 0.471 53 P HA 0.009 nan 4.420 nan 0.000 0.266 53 P C -0.628 176.761 177.300 0.148 0.000 1.195 53 P CA -0.096 62.984 63.100 -0.033 0.000 0.768 53 P CB 0.339 31.843 31.700 -0.328 0.000 0.838 54 E N 1.460 121.740 120.200 0.133 0.000 2.529 54 E HA 0.077 4.427 4.350 -0.000 0.000 0.259 54 E C 1.230 177.970 176.600 0.233 0.000 0.966 54 E CA 1.279 57.768 56.400 0.148 0.000 0.937 54 E CB -0.150 29.605 29.700 0.091 0.000 0.923 54 E HN 0.813 nan 8.360 nan 0.000 0.468 55 G N 2.760 111.641 108.800 0.135 0.000 2.162 55 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.260 55 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.260 55 G C -0.420 174.422 174.900 -0.096 0.000 0.976 55 G CA 0.394 45.506 45.100 0.021 0.000 0.655 55 G HN 0.474 nan 8.290 nan 0.000 0.533 56 Y N 0.517 120.823 120.300 0.011 0.000 2.602 56 Y HA 0.662 5.212 4.550 -0.000 0.000 0.330 56 Y C 0.553 176.463 175.900 0.017 0.000 1.114 56 Y CA -0.586 57.516 58.100 0.004 0.000 1.182 56 Y CB 1.337 39.797 38.460 0.000 0.000 1.305 56 Y HN 0.408 nan 8.280 nan 0.000 0.502 57 E N 0.491 120.798 120.200 0.177 0.000 2.429 57 E HA 0.855 5.205 4.350 -0.000 0.000 0.276 57 E C -1.810 174.845 176.600 0.092 0.000 0.953 57 E CA -1.463 55.012 56.400 0.124 0.000 0.787 57 E CB 2.210 31.973 29.700 0.104 0.000 1.307 57 E HN 0.608 nan 8.360 nan 0.000 0.458 58 A N 1.618 124.513 122.820 0.125 0.000 2.312 58 A HA 0.518 4.838 4.320 -0.000 0.000 0.328 58 A C -1.133 176.574 177.584 0.205 0.000 1.158 58 A CA -0.548 51.592 52.037 0.171 0.000 0.821 58 A CB 0.420 19.631 19.000 0.351 0.000 1.170 58 A HN 0.680 nan 8.150 nan 0.000 0.490 59 H N 0.018 119.158 119.070 0.117 0.000 2.495 59 H HA 0.563 5.119 4.556 -0.000 0.000 0.348 59 H C -1.105 174.408 175.328 0.308 0.000 1.113 59 H CA -1.011 55.123 56.048 0.143 0.000 1.195 59 H CB 2.045 31.905 29.762 0.164 0.000 1.521 59 H HN 0.387 nan 8.280 nan 0.000 0.509 60 V N 4.349 124.522 119.914 0.431 0.000 2.487 60 V HA 0.325 4.445 4.120 -0.000 0.000 0.298 60 V C -0.160 176.216 176.094 0.469 0.000 1.028 60 V CA -0.709 61.896 62.300 0.508 0.000 0.860 60 V CB 1.498 33.540 31.823 0.366 0.000 0.991 60 V HN 0.585 nan 8.190 nan 0.000 0.427 61 V N 3.220 123.448 119.914 0.524 0.000 3.102 61 V HA 0.793 4.913 4.120 -0.000 0.000 0.312 61 V C -2.906 173.386 176.094 0.329 0.000 1.135 61 V CA -3.053 59.450 62.300 0.339 0.000 1.022 61 V CB 2.152 34.073 31.823 0.163 0.000 1.056 61 V HN 0.616 nan 8.190 nan 0.000 0.436 62 P HA 0.252 nan 4.420 nan 0.000 0.268 62 P C -0.519 176.849 177.300 0.113 0.000 1.208 62 P CA 0.003 63.258 63.100 0.259 0.000 0.777 62 P CB 0.316 32.189 31.700 0.289 0.000 0.875 63 R N 1.138 121.684 120.500 0.077 0.000 2.582 63 R HA 0.165 4.505 4.340 -0.000 0.000 0.271 63 R C 1.671 178.000 176.300 0.048 0.000 1.078 63 R CA -0.145 55.980 56.100 0.042 0.000 1.127 63 R CB 0.041 30.373 30.300 0.054 0.000 1.038 63 R HN 0.470 nan 8.270 nan 0.000 0.500 64 S N 0.801 116.507 115.700 0.010 0.000 2.381 64 S HA -0.218 4.252 4.470 -0.000 0.000 0.230 64 S C 1.721 176.354 174.600 0.055 0.000 1.052 64 S CA 2.274 60.486 58.200 0.019 0.000 1.068 64 S CB -0.183 63.013 63.200 -0.006 0.000 0.918 64 S HN 0.818 nan 8.310 nan 0.000 0.448 65 S N 0.113 115.843 115.700 0.049 0.000 2.603 65 S HA 0.067 4.537 4.470 -0.000 0.000 0.220 65 S C 1.447 176.087 174.600 0.066 0.000 0.967 65 S CA 0.635 58.859 58.200 0.040 0.000 0.920 65 S CB -0.366 62.836 63.200 0.004 0.000 0.773 65 S HN 0.393 nan 8.310 nan 0.000 0.529 66 T N 1.251 115.888 114.554 0.139 0.000 2.708 66 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 66 T C 1.258 176.082 174.700 0.206 0.000 1.037 66 T CA 1.660 63.900 62.100 0.232 0.000 1.146 66 T CB -0.566 68.419 68.868 0.194 0.000 0.865 66 T HN 0.627 nan 8.240 nan 0.000 0.435 67 Y N 2.222 122.596 120.300 0.124 0.000 2.114 67 Y HA -0.153 4.397 4.550 -0.000 0.000 0.284 67 Y C 2.610 178.535 175.900 0.041 0.000 1.143 67 Y CA 1.748 59.911 58.100 0.105 0.000 1.135 67 Y CB -0.152 38.360 38.460 0.087 0.000 0.980 67 Y HN -0.093 nan 8.280 nan 0.000 0.499 68 K N 0.754 121.177 120.400 0.037 0.000 2.020 68 K HA -0.264 4.056 4.320 -0.000 0.000 0.212 68 K C 1.649 178.099 176.600 -0.250 0.000 1.050 68 K CA 2.355 58.604 56.287 -0.064 0.000 0.929 68 K CB -0.671 31.832 32.500 0.006 0.000 0.714 68 K HN 0.583 nan 8.250 nan 0.000 0.443 69 N N -1.296 117.203 118.700 -0.335 0.000 2.142 69 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 69 N C 1.161 176.139 175.510 -0.886 0.000 1.023 69 N CA 1.260 53.896 53.050 -0.690 0.000 0.852 69 N CB 0.004 37.906 38.487 -0.976 0.000 0.998 69 N HN 0.122 nan 8.380 nan 0.000 0.424 70 F N -1.375 118.481 119.950 -0.156 0.000 2.767 70 F HA 0.366 4.892 4.527 -0.000 0.000 0.323 70 F C 1.430 177.098 175.800 -0.221 0.000 1.091 70 F CA -0.178 57.732 58.000 -0.149 0.000 1.192 70 F CB 0.414 39.359 39.000 -0.092 0.000 1.056 70 F HN -0.102 nan 8.300 nan 0.000 0.571 71 G N 1.975 110.564 108.800 -0.351 0.000 2.249 71 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.273 71 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.273 71 G C -0.037 174.772 174.900 -0.151 0.000 1.036 71 G CA 0.447 45.167 45.100 -0.634 0.000 0.824 71 G HN 0.608 nan 8.290 nan 0.000 0.504 72 V N -1.991 117.968 119.914 0.076 0.000 2.864 72 V HA 0.910 5.030 4.120 -0.000 0.000 0.314 72 V C 0.419 176.770 176.094 0.430 0.000 1.073 72 V CA -1.217 61.249 62.300 0.278 0.000 0.956 72 V CB 2.114 34.100 31.823 0.271 0.000 1.023 72 V HN 0.933 nan 8.190 nan 0.000 0.435 73 I N 0.169 120.983 120.570 0.406 0.000 2.648 73 I HA 0.612 4.782 4.170 -0.000 0.000 0.304 73 I C -0.235 176.026 176.117 0.239 0.000 1.009 73 I CA -0.855 60.653 61.300 0.346 0.000 1.114 73 I CB 1.924 40.086 38.000 0.270 0.000 1.293 73 I HN 0.806 nan 8.210 nan 0.000 0.449 74 Q N 2.329 122.212 119.800 0.140 0.000 2.307 74 Q HA 0.171 4.511 4.340 -0.000 0.000 0.259 74 Q C 0.875 176.848 176.000 -0.045 0.000 0.998 74 Q CA -0.064 55.644 55.803 -0.158 0.000 0.923 74 Q CB 1.298 29.953 28.738 -0.138 0.000 1.196 74 Q HN 0.937 nan 8.270 nan 0.000 0.416 75 T N 0.233 114.772 114.554 -0.025 0.000 2.951 75 T HA -0.118 4.231 4.350 -0.000 0.000 0.268 75 T C 1.017 175.690 174.700 -0.045 0.000 1.073 75 T CA 1.150 63.256 62.100 0.011 0.000 1.134 75 T CB -0.074 68.839 68.868 0.076 0.000 0.884 75 T HN 0.684 nan 8.240 nan 0.000 0.479 76 N N 1.082 119.747 118.700 -0.058 0.000 2.383 76 N HA 0.105 4.845 4.740 -0.000 0.000 0.192 76 N C 0.798 176.281 175.510 -0.046 0.000 1.141 76 N CA 0.597 53.609 53.050 -0.062 0.000 0.851 76 N CB -0.071 38.374 38.487 -0.070 0.000 0.976 76 N HN 0.448 nan 8.380 nan 0.000 0.465 77 S N -0.537 115.146 115.700 -0.027 0.000 3.844 77 S HA -0.321 4.149 4.470 -0.000 0.000 0.256 77 S C 0.150 174.769 174.600 0.032 0.000 1.740 77 S CA 1.564 59.766 58.200 0.003 0.000 3.913 77 S CB -1.113 62.082 63.200 -0.008 0.000 0.658 77 S HN 0.667 nan 8.310 nan 0.000 0.463 78 M N 2.159 121.768 119.600 0.015 0.000 2.197 78 M HA 0.558 5.038 4.480 -0.000 0.000 0.301 78 M C 0.008 176.308 176.300 -0.001 0.000 0.987 78 M CA -0.187 55.141 55.300 0.047 0.000 0.921 78 M CB 1.693 34.310 32.600 0.029 0.000 1.569 78 M HN 0.515 nan 8.290 nan 0.000 0.431 79 G N 3.694 112.512 108.800 0.031 0.000 2.378 79 G HA2 0.449 4.409 3.960 -0.000 0.000 0.255 79 G HA3 0.449 4.409 3.960 -0.000 0.000 0.255 79 G C -0.788 174.082 174.900 -0.050 0.000 1.270 79 G CA -0.385 44.691 45.100 -0.040 0.000 0.876 79 G HN 0.586 nan 8.290 nan 0.000 0.521 80 V N 4.648 124.499 119.914 -0.105 0.000 2.347 80 V HA 0.307 4.427 4.120 -0.000 0.000 0.280 80 V C 0.065 176.056 176.094 -0.171 0.000 1.021 80 V CA -0.628 61.633 62.300 -0.066 0.000 0.847 80 V CB 1.299 33.084 31.823 -0.064 0.000 0.990 80 V HN 0.545 nan 8.190 nan 0.000 0.444 81 I N 3.710 124.168 120.570 -0.187 0.000 2.354 81 I HA 0.328 4.497 4.170 -0.000 0.000 0.286 81 I C -0.011 176.071 176.117 -0.059 0.000 1.007 81 I CA -0.267 60.859 61.300 -0.291 0.000 1.167 81 I CB 1.608 39.217 38.000 -0.650 0.000 1.320 81 I HN 0.601 nan 8.210 nan 0.000 0.458 82 D N 4.459 124.846 120.400 -0.021 0.000 2.357 82 D HA 0.017 4.657 4.640 -0.000 0.000 0.242 82 D C 1.555 177.923 176.300 0.113 0.000 1.153 82 D CA -0.083 53.949 54.000 0.053 0.000 0.918 82 D CB 1.162 41.984 40.800 0.036 0.000 1.181 82 D HN 0.656 nan 8.370 nan 0.000 0.435 83 E N 0.535 120.802 120.200 0.112 0.000 2.147 83 E HA -0.311 4.038 4.350 -0.000 0.000 0.199 83 E C 1.518 178.182 176.600 0.106 0.000 1.005 83 E CA 1.566 58.037 56.400 0.117 0.000 0.810 83 E CB -0.422 29.341 29.700 0.105 0.000 0.736 83 E HN 0.378 nan 8.360 nan 0.000 0.460 84 S N -0.082 115.678 115.700 0.099 0.000 2.474 84 S HA -0.191 4.278 4.470 -0.000 0.000 0.235 84 S C 0.927 175.605 174.600 0.131 0.000 0.997 84 S CA 0.181 58.436 58.200 0.091 0.000 0.949 84 S CB -0.491 62.753 63.200 0.074 0.000 0.766 84 S HN 0.441 nan 8.310 nan 0.000 0.517 85 Y N 3.930 124.243 120.300 0.020 0.000 2.623 85 Y HA 0.339 4.889 4.550 -0.000 0.000 0.341 85 Y C 1.057 176.988 175.900 0.051 0.000 1.292 85 Y CA -0.902 57.213 58.100 0.025 0.000 1.840 85 Y CB -0.487 37.970 38.460 -0.005 0.000 1.865 85 Y HN 0.448 nan 8.280 nan 0.000 0.440 86 K N 0.900 121.249 120.400 -0.085 0.000 2.501 86 K HA 0.385 4.705 4.320 -0.000 0.000 0.204 86 K C 0.661 177.158 176.600 -0.172 0.000 1.067 86 K CA -0.167 56.058 56.287 -0.104 0.000 1.060 86 K CB 0.304 32.785 32.500 -0.031 0.000 0.873 86 K HN 0.483 nan 8.250 nan 0.000 0.540 87 G N 1.070 109.731 108.800 -0.232 0.000 2.569 87 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.249 87 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.249 87 G C -0.164 174.596 174.900 -0.234 0.000 1.216 87 G CA -0.255 44.731 45.100 -0.191 0.000 0.845 87 G HN 0.188 nan 8.290 nan 0.000 0.568 88 D N -0.517 119.790 120.400 -0.155 0.000 2.311 88 D HA -0.137 4.503 4.640 -0.000 0.000 0.212 88 D C 1.709 177.917 176.300 -0.153 0.000 0.972 88 D CA 1.089 55.001 54.000 -0.148 0.000 0.887 88 D CB 0.270 41.035 40.800 -0.058 0.000 0.915 88 D HN 0.343 nan 8.370 nan 0.000 0.497 89 N N -0.328 118.306 118.700 -0.110 0.000 2.171 89 N HA -0.011 4.729 4.740 -0.000 0.000 0.212 89 N C -0.787 174.744 175.510 0.035 0.000 1.184 89 N CA -0.088 53.011 53.050 0.081 0.000 0.888 89 N CB 0.425 38.978 38.487 0.111 0.000 1.038 89 N HN -0.108 nan 8.380 nan 0.000 0.517 90 D N 0.763 120.976 120.400 -0.310 0.000 2.688 90 D HA 0.074 4.714 4.640 -0.000 0.000 0.228 90 D C -0.413 175.703 176.300 -0.307 0.000 1.116 90 D CA 0.091 53.767 54.000 -0.540 0.000 1.023 90 D CB -0.813 39.287 40.800 -1.166 0.000 1.100 90 D HN 0.158 nan 8.370 nan 0.000 0.487 91 F N 0.070 120.121 119.950 0.167 0.000 2.406 91 F HA 0.280 4.807 4.527 -0.000 0.000 0.327 91 F C 0.816 176.873 175.800 0.430 0.000 1.153 91 F CA -0.561 57.547 58.000 0.180 0.000 1.218 91 F CB 0.622 39.597 39.000 -0.043 0.000 1.215 91 F HN 0.078 nan 8.300 nan 0.000 0.570 92 W N 2.193 123.514 121.300 0.035 0.000 2.438 92 W HA 0.525 5.185 4.660 -0.000 0.000 0.324 92 W C -1.039 175.343 176.519 -0.229 0.000 1.119 92 W CA -1.053 56.322 57.345 0.050 0.000 1.221 92 W CB 0.408 29.866 29.460 -0.003 0.000 1.253 92 W HN 0.118 nan 8.180 nan 0.000 0.555 93 F N 1.995 122.139 119.950 0.323 0.000 2.577 93 F HA 0.444 4.971 4.527 -0.000 0.000 0.318 93 F C -0.778 175.167 175.800 0.243 0.000 1.065 93 F CA -1.434 56.712 58.000 0.243 0.000 0.929 93 F CB 1.503 40.605 39.000 0.169 0.000 1.237 93 F HN 0.044 nan 8.300 nan 0.000 0.468 94 F N 5.440 125.543 119.950 0.255 0.000 2.375 94 F HA 0.535 5.062 4.527 -0.000 0.000 0.361 94 F C -2.500 173.374 175.800 0.124 0.000 1.117 94 F CA -2.716 55.382 58.000 0.163 0.000 1.037 94 F CB 1.298 40.361 39.000 0.105 0.000 1.192 94 F HN 0.086 nan 8.300 nan 0.000 0.452 95 P HA 0.219 nan 4.420 nan 0.000 0.280 95 P C -1.240 175.866 177.300 -0.322 0.000 1.386 95 P CA -0.018 62.999 63.100 -0.139 0.000 0.899 95 P CB 1.013 32.828 31.700 0.192 0.000 1.098 96 A N 4.676 127.285 122.820 -0.353 0.000 2.276 96 A HA 0.426 4.746 4.320 -0.000 0.000 0.316 96 A C -1.216 176.385 177.584 0.029 0.000 1.229 96 A CA -0.671 51.325 52.037 -0.069 0.000 0.851 96 A CB 0.368 19.445 19.000 0.128 0.000 1.165 96 A HN 0.545 nan 8.150 nan 0.000 0.513 97 Y N 2.706 123.097 120.300 0.151 0.000 2.331 97 Y HA 0.535 5.085 4.550 -0.000 0.000 0.338 97 Y C 0.278 176.276 175.900 0.164 0.000 0.976 97 Y CA -0.500 57.730 58.100 0.215 0.000 1.137 97 Y CB 1.202 39.807 38.460 0.241 0.000 1.172 97 Y HN 0.830 nan 8.280 nan 0.000 0.478 98 A N 6.368 128.989 122.820 -0.332 0.000 2.289 98 A HA 0.389 4.709 4.320 -0.000 0.000 0.298 98 A C -0.164 177.326 177.584 -0.157 0.000 1.208 98 A CA -0.518 51.429 52.037 -0.150 0.000 0.845 98 A CB 0.438 19.360 19.000 -0.129 0.000 1.125 98 A HN 0.850 nan 8.150 nan 0.000 0.517 99 L N 1.673 122.950 121.223 0.090 0.000 2.567 99 L HA 0.182 4.521 4.340 -0.000 0.000 0.225 99 L C 1.218 178.148 176.870 0.100 0.000 1.119 99 L CA 1.196 56.141 54.840 0.175 0.000 0.871 99 L CB -1.492 40.780 42.059 0.354 0.000 1.036 99 L HN 0.936 nan 8.230 nan 0.000 0.459 100 R N -2.616 117.903 120.500 0.032 0.000 2.734 100 R HA 0.367 4.707 4.340 -0.000 0.000 0.271 100 R C -1.138 175.149 176.300 -0.022 0.000 1.021 100 R CA -0.927 55.177 56.100 0.007 0.000 0.893 100 R CB 0.729 31.032 30.300 0.005 0.000 1.244 100 R HN -0.248 nan 8.270 nan 0.000 0.464 101 D N 1.076 121.466 120.400 -0.017 0.000 2.533 101 D HA 0.145 4.784 4.640 -0.000 0.000 0.236 101 D C -0.451 175.840 176.300 -0.014 0.000 1.137 101 D CA 1.114 55.103 54.000 -0.018 0.000 0.867 101 D CB 1.215 42.008 40.800 -0.010 0.000 1.170 101 D HN 0.500 nan 8.370 nan 0.000 0.474 102 T N 1.469 116.020 114.554 -0.006 0.000 2.853 102 T HA 0.284 4.634 4.350 -0.000 0.000 0.311 102 T C -1.606 173.113 174.700 0.031 0.000 1.307 102 T CA -0.810 61.301 62.100 0.020 0.000 1.019 102 T CB 1.367 70.260 68.868 0.041 0.000 1.264 102 T HN 0.114 nan 8.240 nan 0.000 0.497 103 E N 2.679 122.917 120.200 0.064 0.000 2.187 103 E HA 0.489 4.839 4.350 -0.000 0.000 0.268 103 E C -0.721 175.947 176.600 0.114 0.000 0.896 103 E CA -0.530 55.906 56.400 0.059 0.000 0.766 103 E CB 2.200 31.929 29.700 0.048 0.000 1.142 103 E HN 0.566 nan 8.360 nan 0.000 0.408 104 I N 2.886 123.461 120.570 0.008 0.000 2.377 104 I HA 0.202 4.371 4.170 -0.000 0.000 0.293 104 I C 0.150 176.225 176.117 -0.070 0.000 0.987 104 I CA -0.793 60.431 61.300 -0.128 0.000 1.185 104 I CB 1.027 38.838 38.000 -0.315 0.000 1.341 104 I HN -0.019 nan 8.210 nan 0.000 0.455 105 K N 5.837 126.216 120.400 -0.035 0.000 2.138 105 K HA 0.296 4.616 4.320 -0.000 0.000 0.263 105 K C -0.326 176.247 176.600 -0.044 0.000 0.965 105 K CA -0.904 55.376 56.287 -0.011 0.000 0.868 105 K CB 1.531 34.054 32.500 0.039 0.000 1.083 105 K HN 0.466 nan 8.250 nan 0.000 0.443 106 K N 0.495 120.874 120.400 -0.034 0.000 2.530 106 K HA -0.100 4.220 4.320 -0.000 0.000 0.280 106 K C 0.774 177.358 176.600 -0.026 0.000 1.004 106 K CA 1.616 57.882 56.287 -0.035 0.000 1.071 106 K CB -0.135 32.350 32.500 -0.025 0.000 0.876 106 K HN 0.820 nan 8.250 nan 0.000 0.487 107 G N 3.320 112.101 108.800 -0.030 0.000 2.279 107 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.223 107 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.223 107 G C -0.473 174.420 174.900 -0.012 0.000 1.015 107 G CA 0.050 45.141 45.100 -0.015 0.000 0.621 107 G HN 0.738 nan 8.290 nan 0.000 0.506 108 D N 1.683 122.064 120.400 -0.032 0.000 2.520 108 D HA 0.263 4.903 4.640 -0.000 0.000 0.243 108 D C 1.073 177.337 176.300 -0.060 0.000 1.160 108 D CA 0.286 54.270 54.000 -0.026 0.000 0.877 108 D CB 0.300 41.003 40.800 -0.161 0.000 1.150 108 D HN 0.403 nan 8.370 nan 0.000 0.494 109 R N 3.043 123.556 120.500 0.022 0.000 2.351 109 R HA 0.124 4.463 4.340 -0.000 0.000 0.321 109 R C 1.268 177.561 176.300 -0.011 0.000 1.182 109 R CA -0.048 56.062 56.100 0.018 0.000 1.011 109 R CB -0.028 30.307 30.300 0.058 0.000 1.048 109 R HN 0.560 nan 8.270 nan 0.000 0.490 110 I N -1.362 119.118 120.570 -0.151 0.000 3.854 110 I HA 0.165 4.335 4.170 -0.000 0.000 0.312 110 I C 0.534 176.440 176.117 -0.352 0.000 1.273 110 I CA -0.329 60.779 61.300 -0.320 0.000 1.298 110 I CB 0.457 38.072 38.000 -0.642 0.000 1.071 110 I HN 0.417 nan 8.210 nan 0.000 0.428 111 C N 0.326 119.530 119.300 -0.161 0.000 3.336 111 C HA 0.826 5.286 4.460 -0.000 0.000 0.339 111 C C -1.114 174.000 174.990 0.206 0.000 1.468 111 C CA -0.581 58.453 59.018 0.025 0.000 1.287 111 C CB 1.271 29.072 27.740 0.101 0.000 1.682 111 C HN 0.644 nan 8.230 nan 0.000 0.451 112 Q N 0.737 120.752 119.800 0.359 0.000 2.462 112 Q HA 0.847 5.187 4.340 -0.000 0.000 0.285 112 Q C -1.332 175.177 176.000 0.849 0.000 1.035 112 Q CA -0.505 55.608 55.803 0.517 0.000 0.799 112 Q CB 2.408 31.387 28.738 0.402 0.000 1.452 112 Q HN 1.396 nan 8.270 nan 0.000 0.404 113 F N -0.892 119.403 119.950 0.575 0.000 2.626 113 F HA 0.850 5.377 4.527 -0.000 0.000 0.311 113 F C -1.580 174.080 175.800 -0.234 0.000 1.088 113 F CA -0.957 57.226 58.000 0.305 0.000 0.949 113 F CB 1.875 41.095 39.000 0.366 0.000 1.322 113 F HN 0.888 nan 8.300 nan 0.000 0.461 114 R N 2.579 122.607 120.500 -0.786 0.000 2.774 114 R HA 0.799 5.138 4.340 -0.000 0.000 0.272 114 R C -1.631 174.442 176.300 -0.378 0.000 1.000 114 R CA -1.030 54.505 56.100 -0.941 0.000 0.906 114 R CB 2.122 31.489 30.300 -1.555 0.000 1.227 114 R HN 0.981 nan 8.270 nan 0.000 0.468 115 I N -0.786 119.630 120.570 -0.257 0.000 2.566 115 I HA 0.627 4.796 4.170 -0.000 0.000 0.303 115 I C -0.461 175.609 176.117 -0.078 0.000 0.983 115 I CA -1.029 60.229 61.300 -0.070 0.000 1.235 115 I CB 1.836 39.844 38.000 0.013 0.000 1.386 115 I HN 0.692 nan 8.210 nan 0.000 0.494 116 M N 3.635 123.241 119.600 0.010 0.000 2.421 116 M HA 0.400 4.879 4.480 -0.000 0.000 0.287 116 M C -1.203 175.069 176.300 -0.046 0.000 1.183 116 M CA -0.759 54.541 55.300 0.001 0.000 0.916 116 M CB 2.254 34.721 32.600 -0.222 0.000 1.701 116 M HN 0.669 nan 8.290 nan 0.000 0.470 117 K N 3.447 123.657 120.400 -0.316 0.000 2.484 117 K HA 0.085 4.405 4.320 -0.000 0.000 0.280 117 K C -0.466 175.944 176.600 -0.316 0.000 1.013 117 K CA 0.544 56.400 56.287 -0.718 0.000 1.029 117 K CB 0.537 32.702 32.500 -0.558 0.000 0.902 117 K HN 0.587 nan 8.250 nan 0.000 0.481 118 K N 2.943 123.176 120.400 -0.279 0.000 2.319 118 K HA 0.004 4.323 4.320 -0.000 0.000 0.265 118 K C 0.653 177.197 176.600 -0.093 0.000 1.000 118 K CA -0.083 56.135 56.287 -0.115 0.000 0.943 118 K CB 0.387 32.841 32.500 -0.076 0.000 0.950 118 K HN 0.527 nan 8.250 nan 0.000 0.485 119 M N 1.630 121.205 119.600 -0.042 0.000 2.250 119 M HA 0.166 4.646 4.480 -0.000 0.000 0.325 119 M C -1.957 174.320 176.300 -0.038 0.000 1.084 119 M CA -1.049 54.232 55.300 -0.032 0.000 1.161 119 M CB -0.321 32.273 32.600 -0.011 0.000 1.481 119 M HN 0.312 nan 8.290 nan 0.000 0.449 120 P HA 0.213 nan 4.420 nan 0.000 0.274 120 P C -0.774 176.513 177.300 -0.021 0.000 1.260 120 P CA -0.421 62.661 63.100 -0.030 0.000 0.793 120 P CB 0.090 31.776 31.700 -0.024 0.000 1.048 121 A N 0.582 123.392 122.820 -0.018 0.000 2.583 121 A HA 0.296 4.616 4.320 -0.000 0.000 0.249 121 A C 0.533 178.111 177.584 -0.010 0.000 1.035 121 A CA 0.162 52.191 52.037 -0.013 0.000 0.777 121 A CB -1.065 17.928 19.000 -0.011 0.000 0.942 121 A HN 0.432 nan 8.150 nan 0.000 0.516 122 V N 0.662 120.570 119.914 -0.009 0.000 2.823 122 V HA 0.788 4.908 4.120 -0.000 0.000 0.312 122 V C -0.393 175.696 176.094 -0.007 0.000 1.072 122 V CA -0.815 61.481 62.300 -0.008 0.000 0.937 122 V CB 1.924 33.743 31.823 -0.008 0.000 1.013 122 V HN 0.905 nan 8.190 nan 0.000 0.430 123 E N 3.075 123.271 120.200 -0.006 0.000 2.145 123 E HA 0.480 4.830 4.350 -0.000 0.000 0.262 123 E C -1.696 174.900 176.600 -0.006 0.000 0.883 123 E CA -0.869 55.528 56.400 -0.006 0.000 0.748 123 E CB 1.722 31.419 29.700 -0.005 0.000 1.140 123 E HN 0.747 nan 8.360 nan 0.000 0.417 124 L N 4.844 126.062 121.223 -0.008 0.000 2.313 124 L HA 0.205 4.544 4.340 -0.000 0.000 0.282 124 L C -0.669 176.196 176.870 -0.009 0.000 1.092 124 L CA -0.088 54.747 54.840 -0.009 0.000 0.831 124 L CB 1.374 43.427 42.059 -0.010 0.000 1.159 124 L HN 0.386 nan 8.230 nan 0.000 0.442 125 V N 3.965 123.874 119.914 -0.009 0.000 2.378 125 V HA 0.279 4.399 4.120 -0.000 0.000 0.288 125 V C 0.192 176.279 176.094 -0.013 0.000 1.016 125 V CA -0.942 61.353 62.300 -0.009 0.000 0.840 125 V CB 1.537 33.357 31.823 -0.006 0.000 0.994 125 V HN 0.717 nan 8.190 nan 0.000 0.431 126 E N 4.157 124.347 120.200 -0.016 0.000 2.360 126 E HA 0.432 4.782 4.350 -0.000 0.000 0.269 126 E C -0.646 175.939 176.600 -0.026 0.000 1.022 126 E CA -0.306 56.080 56.400 -0.024 0.000 0.887 126 E CB 1.284 30.968 29.700 -0.026 0.000 0.990 126 E HN 0.638 nan 8.360 nan 0.000 0.426 127 V N 1.196 121.089 119.914 -0.035 0.000 2.962 127 V HA 0.325 4.445 4.120 -0.000 0.000 0.313 127 V C 0.643 176.683 176.094 -0.089 0.000 1.099 127 V CA -0.731 61.546 62.300 -0.039 0.000 0.971 127 V CB 1.863 33.678 31.823 -0.014 0.000 1.028 127 V HN 0.846 nan 8.190 nan 0.000 0.430 128 E N 0.455 120.586 120.200 -0.115 0.000 2.107 128 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 128 E C -0.134 176.087 176.600 -0.630 0.000 0.982 128 E CA 1.142 57.358 56.400 -0.306 0.000 0.809 128 E CB 0.065 29.640 29.700 -0.209 0.000 0.756 128 E HN 0.775 nan 8.360 nan 0.000 0.459 129 H N -1.122 117.945 119.070 -0.004 0.000 2.930 129 H HA 0.349 4.904 4.556 -0.000 0.000 0.371 129 H C -0.376 174.950 175.328 -0.003 0.000 1.169 129 H CA -0.524 55.522 56.048 -0.004 0.000 1.157 129 H CB 1.428 31.188 29.762 -0.003 0.000 1.789 129 H HN -0.086 nan 8.280 nan 0.000 0.547 130 L N 0.000 121.290 121.223 0.111 0.000 2.949 130 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 130 L CA 0.000 54.876 54.840 0.060 0.000 0.813 130 L CB 0.000 42.080 42.059 0.034 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502