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 1hd7_1_A DATA FIRST_RESID 44 DATA SEQUENCE LYEDPPDQKT SPSGKPATLK ICSWNVDGLR AWIKKKGLDW VKEEAPDILC DATA SEQUENCE LQETKCSEXX XXXXXXXXXG LSHQYWSAPX XXXXYSGVGL LSRQCPLKVS DATA SEQUENCE YGIGDEEHDQ EGRVIVAEFD SFVLVTAYVP NAGRGLVRLE YRQRWDEAFR DATA SEQUENCE KFLKGLASRK PLVLCGDLNV AHEEIDLRNP KGNKKNAGFT PQERQGFGEL DATA SEQUENCE LQAVPLADSF RHLYPNTPYA YTFWTYMMNA RSKNVGWRLD YFLLSHSLLP DATA SEQUENCE ALCDSKIRSK ALGSDHCPIT LYLAL 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 44 L HA 0.000 nan 4.340 nan 0.000 0.249 44 L C 0.000 176.969 176.870 0.164 0.000 1.165 44 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 44 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 45 Y N 2.429 122.741 120.300 0.020 0.000 2.433 45 Y HA 0.715 5.264 4.550 -0.001 0.000 0.337 45 Y C -1.015 174.895 175.900 0.017 0.000 1.026 45 Y CA -0.585 57.535 58.100 0.033 0.000 1.037 45 Y CB 2.102 40.576 38.460 0.023 0.000 1.245 45 Y HN 0.639 nan 8.280 nan 0.000 0.443 46 E N 4.126 123.920 120.200 -0.676 0.000 2.186 46 E HA 0.208 4.557 4.350 -0.001 0.000 0.255 46 E C -1.627 174.501 176.600 -0.786 0.000 0.881 46 E CA -0.667 55.416 56.400 -0.530 0.000 0.752 46 E CB 0.762 30.309 29.700 -0.254 0.000 1.176 46 E HN 0.632 nan 8.360 nan 0.000 0.421 47 D N 4.762 124.753 120.400 -0.681 0.000 2.493 47 D HA 0.045 4.684 4.640 -0.001 0.000 0.240 47 D C -1.972 174.196 176.300 -0.220 0.000 1.142 47 D CA -0.958 52.799 54.000 -0.405 0.000 0.872 47 D CB 0.723 41.519 40.800 -0.006 0.000 1.173 47 D HN 0.187 nan 8.370 nan 0.000 0.467 48 P HA 0.160 nan 4.420 nan 0.000 0.270 48 P C -2.547 174.748 177.300 -0.009 0.000 1.223 48 P CA -1.060 61.982 63.100 -0.096 0.000 0.785 48 P CB -0.510 31.137 31.700 -0.088 0.000 0.923 49 P HA 0.019 nan 4.420 nan 0.000 0.267 49 P C -0.559 176.767 177.300 0.043 0.000 1.201 49 P CA 0.366 63.479 63.100 0.021 0.000 0.775 49 P CB 0.103 31.805 31.700 0.005 0.000 0.854 50 D N 1.328 121.745 120.400 0.029 0.000 2.363 50 D HA 0.057 4.696 4.640 -0.001 0.000 0.263 50 D C 0.520 176.749 176.300 -0.118 0.000 1.258 50 D CA 0.522 54.513 54.000 -0.017 0.000 0.907 50 D CB -0.090 40.675 40.800 -0.058 0.000 1.107 50 D HN 0.227 nan 8.370 nan 0.000 0.495 51 Q N 2.222 121.974 119.800 -0.081 0.000 2.323 51 Q HA 0.101 4.440 4.340 -0.001 0.000 0.257 51 Q C -0.141 175.707 176.000 -0.253 0.000 1.022 51 Q CA 0.163 55.901 55.803 -0.109 0.000 0.919 51 Q CB 0.576 29.300 28.738 -0.023 0.000 1.220 51 Q HN 0.226 nan 8.270 nan 0.000 0.427 52 K N 2.788 123.018 120.400 -0.282 0.000 2.498 52 K HA 0.170 4.489 4.320 -0.001 0.000 0.207 52 K C -0.426 176.074 176.600 -0.166 0.000 1.033 52 K CA 0.175 56.253 56.287 -0.349 0.000 1.138 52 K CB 0.521 32.791 32.500 -0.382 0.000 0.860 52 K HN 0.763 nan 8.250 nan 0.000 0.490 53 T N -2.055 112.433 114.554 -0.110 0.000 2.900 53 T HA 0.335 4.685 4.350 -0.001 0.000 0.295 53 T C 0.163 174.834 174.700 -0.048 0.000 1.044 53 T CA -0.864 61.197 62.100 -0.065 0.000 0.995 53 T CB 1.892 70.730 68.868 -0.051 0.000 1.072 53 T HN 0.056 nan 8.240 nan 0.000 0.473 54 S N 1.686 117.365 115.700 -0.035 0.000 2.624 54 S HA 0.399 4.868 4.470 -0.001 0.000 0.263 54 S C -1.662 172.922 174.600 -0.026 0.000 1.287 54 S CA -1.074 57.109 58.200 -0.028 0.000 0.990 54 S CB 0.240 63.424 63.200 -0.026 0.000 0.950 54 S HN 0.533 nan 8.310 nan 0.000 0.561 55 P HA -0.114 nan 4.420 nan 0.000 0.217 55 P C 1.543 178.831 177.300 -0.019 0.000 1.148 55 P CA 1.691 64.780 63.100 -0.020 0.000 0.828 55 P CB -0.187 31.505 31.700 -0.013 0.000 0.783 56 S N -1.915 113.774 115.700 -0.018 0.000 2.561 56 S HA 0.195 4.664 4.470 -0.001 0.000 0.225 56 S C 1.621 176.211 174.600 -0.017 0.000 0.977 56 S CA 0.693 58.883 58.200 -0.016 0.000 0.926 56 S CB -1.169 62.023 63.200 -0.014 0.000 0.769 56 S HN 0.302 nan 8.310 nan 0.000 0.533 57 G N 0.542 109.330 108.800 -0.020 0.000 2.175 57 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.244 57 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.244 57 G C -0.117 174.770 174.900 -0.021 0.000 0.982 57 G CA -0.015 45.072 45.100 -0.021 0.000 0.641 57 G HN 0.588 nan 8.290 nan 0.000 0.527 58 K N 1.628 122.016 120.400 -0.020 0.000 2.298 58 K HA 0.448 4.768 4.320 -0.001 0.000 0.280 58 K C -2.306 174.281 176.600 -0.023 0.000 1.032 58 K CA -1.523 54.753 56.287 -0.018 0.000 0.958 58 K CB 1.070 33.561 32.500 -0.016 0.000 0.978 58 K HN 0.092 nan 8.250 nan 0.000 0.472 59 P HA 0.042 nan 4.420 nan 0.000 0.276 59 P C -0.952 176.341 177.300 -0.013 0.000 1.230 59 P CA -0.454 62.632 63.100 -0.023 0.000 0.776 59 P CB 0.936 32.627 31.700 -0.016 0.000 0.888 60 A N 2.909 125.721 122.820 -0.013 0.000 2.567 60 A HA 0.210 4.529 4.320 -0.001 0.000 0.240 60 A C 1.300 178.909 177.584 0.041 0.000 1.053 60 A CA 0.876 52.932 52.037 0.032 0.000 0.755 60 A CB -0.699 18.363 19.000 0.104 0.000 0.978 60 A HN 0.677 nan 8.150 nan 0.000 0.507 61 T N -0.201 114.366 114.554 0.022 0.000 3.010 61 T HA 0.418 4.767 4.350 -0.001 0.000 0.257 61 T C -0.021 174.680 174.700 0.002 0.000 1.020 61 T CA 0.261 62.370 62.100 0.015 0.000 0.938 61 T CB -0.175 68.694 68.868 0.002 0.000 1.049 61 T HN 0.797 nan 8.240 nan 0.000 0.522 62 L N 0.953 122.166 121.223 -0.017 0.000 2.476 62 L HA 0.644 4.983 4.340 -0.001 0.000 0.269 62 L C -1.306 175.500 176.870 -0.107 0.000 0.965 62 L CA -0.739 54.057 54.840 -0.073 0.000 0.845 62 L CB 2.170 44.143 42.059 -0.144 0.000 1.259 62 L HN 0.078 nan 8.230 nan 0.000 0.403 63 K N 6.430 126.751 120.400 -0.132 0.000 2.483 63 K HA 0.621 4.940 4.320 -0.001 0.000 0.256 63 K C -1.555 174.932 176.600 -0.189 0.000 0.961 63 K CA -0.487 55.634 56.287 -0.277 0.000 0.873 63 K CB 0.945 33.273 32.500 -0.287 0.000 1.107 63 K HN 0.709 nan 8.250 nan 0.000 0.432 64 I N 3.835 124.274 120.570 -0.219 0.000 2.377 64 I HA 0.311 4.480 4.170 -0.001 0.000 0.293 64 I C -0.376 175.789 176.117 0.080 0.000 0.987 64 I CA -1.110 60.161 61.300 -0.049 0.000 1.185 64 I CB 1.654 39.630 38.000 -0.041 0.000 1.341 64 I HN 0.605 nan 8.210 nan 0.000 0.455 65 C N 4.949 124.387 119.300 0.229 0.000 2.417 65 C HA 0.740 5.199 4.460 -0.001 0.000 0.324 65 C C -0.001 175.210 174.990 0.368 0.000 1.240 65 C CA -0.081 59.143 59.018 0.343 0.000 1.632 65 C CB 1.201 29.146 27.740 0.342 0.000 2.241 65 C HN 0.843 nan 8.230 nan 0.000 0.499 66 S N 4.672 120.568 115.700 0.328 0.000 2.526 66 S HA 0.857 5.326 4.470 -0.001 0.000 0.293 66 S C -1.890 172.800 174.600 0.150 0.000 1.092 66 S CA -0.259 58.039 58.200 0.163 0.000 0.980 66 S CB 1.292 64.454 63.200 -0.063 0.000 1.048 66 S HN 0.891 nan 8.310 nan 0.000 0.483 67 W N 5.522 126.757 121.300 -0.108 0.000 3.544 67 W HA 0.341 5.000 4.660 -0.001 0.000 0.326 67 W C -1.507 174.815 176.519 -0.328 0.000 1.137 67 W CA -1.032 56.205 57.345 -0.180 0.000 1.252 67 W CB 0.789 30.150 29.460 -0.166 0.000 1.302 67 W HN 0.691 nan 8.180 nan 0.000 0.467 68 N N 4.218 122.909 118.700 -0.016 0.000 2.402 68 N HA 0.093 4.832 4.740 -0.001 0.000 0.259 68 N C 0.741 175.992 175.510 -0.431 0.000 1.167 68 N CA 0.361 53.163 53.050 -0.414 0.000 0.949 68 N CB 1.101 39.041 38.487 -0.911 0.000 1.212 68 N HN 0.392 nan 8.380 nan 0.000 0.493 69 V N 0.292 119.801 119.914 -0.675 0.000 3.623 69 V HA 0.122 4.241 4.120 -0.001 0.000 0.271 69 V C 0.486 176.332 176.094 -0.413 0.000 1.248 69 V CA 0.294 62.019 62.300 -0.958 0.000 1.156 69 V CB -1.144 29.752 31.823 -1.546 0.000 0.870 69 V HN 0.710 nan 8.190 nan 0.000 0.453 70 D N 1.133 121.365 120.400 -0.280 0.000 2.697 70 D HA 0.077 4.716 4.640 -0.001 0.000 0.235 70 D C 0.521 176.794 176.300 -0.045 0.000 1.167 70 D CA 1.575 55.517 54.000 -0.097 0.000 0.656 70 D CB -1.428 39.420 40.800 0.081 0.000 1.025 70 D HN 1.913 nan 8.370 nan 0.000 0.419 71 G N -0.183 108.558 108.800 -0.098 0.000 3.436 71 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.685 71 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.685 71 G C 0.513 175.421 174.900 0.012 0.000 1.039 71 G CA -0.157 44.923 45.100 -0.034 0.000 0.879 71 G HN 0.706 nan 8.290 nan 0.000 0.478 72 L N 2.762 123.991 121.223 0.010 0.000 2.017 72 L HA 0.036 4.375 4.340 -0.001 0.000 0.208 72 L C 2.902 179.884 176.870 0.187 0.000 1.073 72 L CA 2.734 57.652 54.840 0.130 0.000 0.745 72 L CB -0.407 41.685 42.059 0.054 0.000 0.894 72 L HN 0.715 nan 8.230 nan 0.000 0.432 73 R N -0.668 119.876 120.500 0.073 0.000 2.081 73 R HA -0.138 4.201 4.340 -0.001 0.000 0.235 73 R C 2.221 178.548 176.300 0.045 0.000 1.131 73 R CA 1.347 57.472 56.100 0.041 0.000 0.960 73 R CB -0.737 29.566 30.300 0.005 0.000 0.856 73 R HN 0.533 nan 8.270 nan 0.000 0.436 74 A N 0.637 123.495 122.820 0.063 0.000 1.873 74 A HA -0.199 4.120 4.320 -0.001 0.000 0.215 74 A C 1.907 179.543 177.584 0.087 0.000 1.186 74 A CA 1.210 53.283 52.037 0.059 0.000 0.616 74 A CB -0.851 18.190 19.000 0.068 0.000 0.823 74 A HN 0.605 nan 8.150 nan 0.000 0.442 75 W N 0.739 121.985 121.300 -0.090 0.000 2.355 75 W HA -0.163 4.496 4.660 -0.001 0.000 0.309 75 W C 1.713 178.168 176.519 -0.107 0.000 1.206 75 W CA 1.823 59.079 57.345 -0.148 0.000 1.284 75 W CB -0.421 28.878 29.460 -0.268 0.000 1.145 75 W HN 0.287 nan 8.180 nan 0.000 0.502 76 I N 0.847 121.314 120.570 -0.171 0.000 2.264 76 I HA -0.332 3.837 4.170 -0.001 0.000 0.248 76 I C 2.654 178.650 176.117 -0.202 0.000 1.111 76 I CA 1.634 62.749 61.300 -0.308 0.000 1.382 76 I CB -0.632 37.294 38.000 -0.122 0.000 1.060 76 I HN -0.036 nan 8.210 nan 0.000 0.418 77 K N 1.222 121.561 120.400 -0.103 0.000 2.148 77 K HA -0.135 4.184 4.320 -0.001 0.000 0.204 77 K C 1.288 177.843 176.600 -0.076 0.000 1.050 77 K CA 1.103 57.348 56.287 -0.071 0.000 0.942 77 K CB 0.088 32.567 32.500 -0.036 0.000 0.724 77 K HN 0.256 nan 8.250 nan 0.000 0.446 78 K N 1.180 121.526 120.400 -0.089 0.000 2.551 78 K HA 0.038 4.358 4.320 -0.001 0.000 0.204 78 K C -0.493 176.049 176.600 -0.096 0.000 1.033 78 K CA 0.067 56.318 56.287 -0.059 0.000 1.187 78 K CB 0.436 32.939 32.500 0.006 0.000 0.900 78 K HN -0.014 nan 8.250 nan 0.000 0.499 79 K N -1.471 118.833 120.400 -0.160 0.000 3.167 79 K HA -0.173 4.146 4.320 -0.001 0.000 0.272 79 K C 0.765 177.250 176.600 -0.192 0.000 1.137 79 K CA 0.804 57.008 56.287 -0.139 0.000 0.800 79 K CB -2.628 29.858 32.500 -0.024 0.000 1.253 79 K HN 0.502 nan 8.250 nan 0.000 0.497 80 G N 0.703 109.149 108.800 -0.591 0.000 2.394 80 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.215 80 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.215 80 G C 1.521 176.045 174.900 -0.625 0.000 1.165 80 G CA 0.573 45.070 45.100 -1.006 0.000 0.784 80 G HN 0.299 nan 8.290 nan 0.000 0.535 81 L N 0.415 121.197 121.223 -0.734 0.000 2.201 81 L HA -0.036 4.303 4.340 -0.001 0.000 0.212 81 L C 2.381 179.247 176.870 -0.007 0.000 1.105 81 L CA 0.802 55.479 54.840 -0.271 0.000 0.775 81 L CB -0.247 41.670 42.059 -0.236 0.000 0.913 81 L HN 0.122 nan 8.230 nan 0.000 0.440 82 D N -0.754 119.639 120.400 -0.012 0.000 2.084 82 D HA -0.244 4.395 4.640 -0.001 0.000 0.194 82 D C 1.652 178.035 176.300 0.139 0.000 0.990 82 D CA 1.137 55.170 54.000 0.055 0.000 0.826 82 D CB -0.301 40.526 40.800 0.045 0.000 0.971 82 D HN 0.373 nan 8.370 nan 0.000 0.453 83 W N 1.467 122.826 121.300 0.097 0.000 2.338 83 W HA -0.227 4.432 4.660 -0.001 0.000 0.304 83 W C 2.105 178.752 176.519 0.214 0.000 1.212 83 W CA 1.285 58.741 57.345 0.184 0.000 1.264 83 W CB -0.250 29.401 29.460 0.318 0.000 1.142 83 W HN -0.228 nan 8.180 nan 0.000 0.512 84 V N 1.206 121.413 119.914 0.488 0.000 2.343 84 V HA -0.322 3.797 4.120 -0.001 0.000 0.247 84 V C 2.311 178.433 176.094 0.046 0.000 1.051 84 V CA 2.335 64.841 62.300 0.344 0.000 1.036 84 V CB -0.783 31.366 31.823 0.544 0.000 0.654 84 V HN 0.166 nan 8.190 nan 0.000 0.451 85 K N -0.541 119.888 120.400 0.049 0.000 2.097 85 K HA -0.166 4.153 4.320 -0.001 0.000 0.206 85 K C 2.182 178.737 176.600 -0.074 0.000 1.049 85 K CA 1.242 57.530 56.287 0.002 0.000 0.933 85 K CB -0.146 32.364 32.500 0.017 0.000 0.717 85 K HN 0.397 nan 8.250 nan 0.000 0.442 86 E N 0.841 120.948 120.200 -0.156 0.000 2.107 86 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 86 E C 1.919 178.337 176.600 -0.304 0.000 0.982 86 E CA 1.066 57.339 56.400 -0.213 0.000 0.809 86 E CB 0.029 29.586 29.700 -0.239 0.000 0.756 86 E HN 0.292 nan 8.360 nan 0.000 0.459 87 E N 0.725 120.613 120.200 -0.519 0.000 2.106 87 E HA -0.049 4.300 4.350 -0.001 0.000 0.192 87 E C 0.196 176.679 176.600 -0.196 0.000 0.984 87 E CA 1.139 57.244 56.400 -0.491 0.000 0.806 87 E CB -0.111 29.052 29.700 -0.894 0.000 0.750 87 E HN 0.177 nan 8.360 nan 0.000 0.458 88 A N 0.576 123.324 122.820 -0.119 0.000 2.475 88 A HA -0.138 4.181 4.320 -0.001 0.000 0.295 88 A C -2.202 175.376 177.584 -0.009 0.000 1.457 88 A CA 0.617 52.634 52.037 -0.032 0.000 0.734 88 A CB -2.084 16.900 19.000 -0.027 0.000 1.118 88 A HN 0.342 nan 8.150 nan 0.000 0.400 89 P HA 0.366 nan 4.420 nan 0.000 0.278 89 P C 0.291 177.616 177.300 0.043 0.000 1.258 89 P CA -0.316 62.795 63.100 0.019 0.000 0.811 89 P CB 0.756 32.500 31.700 0.074 0.000 1.063 90 D N -0.037 120.376 120.400 0.022 0.000 2.194 90 D HA 0.097 4.736 4.640 -0.001 0.000 0.204 90 D C 0.597 176.942 176.300 0.074 0.000 0.964 90 D CA 1.334 55.359 54.000 0.040 0.000 0.846 90 D CB 0.400 41.200 40.800 0.000 0.000 0.962 90 D HN 0.351 nan 8.370 nan 0.000 0.490 91 I N 1.061 121.678 120.570 0.078 0.000 2.571 91 I HA 0.220 4.390 4.170 -0.001 0.000 0.289 91 I C -1.305 174.908 176.117 0.161 0.000 1.115 91 I CA -0.899 60.477 61.300 0.127 0.000 1.045 91 I CB 2.867 40.937 38.000 0.117 0.000 1.238 91 I HN -0.243 nan 8.210 nan 0.000 0.424 92 L N 7.109 128.441 121.223 0.181 0.000 2.349 92 L HA 0.633 4.972 4.340 -0.001 0.000 0.278 92 L C -0.920 176.045 176.870 0.159 0.000 0.996 92 L CA 0.030 54.995 54.840 0.209 0.000 0.825 92 L CB 1.193 43.400 42.059 0.247 0.000 1.243 92 L HN 0.670 nan 8.230 nan 0.000 0.412 93 C N 5.284 124.682 119.300 0.164 0.000 2.376 93 C HA 0.723 5.182 4.460 -0.001 0.000 0.335 93 C C -0.172 174.849 174.990 0.052 0.000 1.229 93 C CA -1.004 58.074 59.018 0.100 0.000 1.867 93 C CB 0.772 28.585 27.740 0.122 0.000 2.319 93 C HN 0.715 nan 8.230 nan 0.000 0.515 94 L N 2.539 123.748 121.223 -0.022 0.000 2.408 94 L HA 0.550 4.890 4.340 -0.001 0.000 0.268 94 L C -0.753 176.036 176.870 -0.135 0.000 0.986 94 L CA -0.416 54.358 54.840 -0.111 0.000 0.820 94 L CB 1.782 43.755 42.059 -0.142 0.000 1.303 94 L HN 0.624 nan 8.230 nan 0.000 0.411 95 Q N 0.757 120.408 119.800 -0.248 0.000 2.399 95 Q HA 0.425 4.765 4.340 -0.001 0.000 0.276 95 Q C -0.869 174.814 176.000 -0.528 0.000 1.098 95 Q CA -0.799 54.796 55.803 -0.347 0.000 0.827 95 Q CB 1.701 30.219 28.738 -0.366 0.000 1.386 95 Q HN 0.425 nan 8.270 nan 0.000 0.443 96 E N 0.085 119.875 120.200 -0.684 0.000 2.246 96 E HA -0.239 4.110 4.350 -0.001 0.000 0.211 96 E C -0.010 176.387 176.600 -0.339 0.000 1.278 96 E CA 0.663 56.691 56.400 -0.620 0.000 0.694 96 E CB -1.025 28.258 29.700 -0.695 0.000 1.166 96 E HN 0.865 nan 8.360 nan 0.000 0.370 97 T N -2.350 112.078 114.554 -0.210 0.000 2.985 97 T HA -0.058 4.291 4.350 -0.001 0.000 0.266 97 T C 0.880 175.528 174.700 -0.085 0.000 1.076 97 T CA 0.705 62.741 62.100 -0.107 0.000 1.135 97 T CB -0.031 68.858 68.868 0.034 0.000 0.890 97 T HN 0.382 nan 8.240 nan 0.000 0.480 98 K N -0.267 120.080 120.400 -0.088 0.000 3.077 98 K HA -0.191 4.128 4.320 -0.001 0.000 0.264 98 K C 0.714 177.295 176.600 -0.032 0.000 1.008 98 K CA 0.355 56.614 56.287 -0.047 0.000 0.740 98 K CB -2.079 30.402 32.500 -0.033 0.000 1.273 98 K HN 0.637 nan 8.250 nan 0.000 0.477 99 C N -2.274 117.000 119.300 -0.043 0.000 3.095 99 C HA 0.233 4.692 4.460 -0.001 0.000 0.350 99 C C 1.837 176.776 174.990 -0.085 0.000 2.039 99 C CA 0.995 59.970 59.018 -0.072 0.000 1.926 99 C CB 0.302 27.971 27.740 -0.118 0.000 1.978 99 C HN 0.721 nan 8.230 nan 0.000 0.639 100 S N 0.773 116.400 115.700 -0.122 0.000 3.237 100 S HA -0.182 4.287 4.470 -0.001 0.000 0.567 100 S C -0.153 174.361 174.600 -0.143 0.000 2.723 100 S CA 2.010 60.129 58.200 -0.134 0.000 3.985 100 S CB -0.791 62.427 63.200 0.030 0.000 1.154 100 S HN 0.982 nan 8.310 nan 0.000 1.258 114 L N 2.415 123.694 121.223 0.093 0.000 2.861 114 L HA 0.252 4.591 4.340 -0.001 0.000 0.290 114 L C 1.750 178.670 176.870 0.083 0.000 1.346 114 L CA 0.193 55.103 54.840 0.117 0.000 0.779 114 L CB 1.166 43.306 42.059 0.135 0.000 1.143 114 L HN 0.207 nan 8.230 nan 0.000 0.548 115 S N -2.574 113.144 115.700 0.029 0.000 2.527 115 S HA 0.065 4.534 4.470 -0.001 0.000 0.222 115 S C 0.787 175.236 174.600 -0.252 0.000 0.985 115 S CA 0.154 58.291 58.200 -0.106 0.000 0.921 115 S CB -0.191 62.908 63.200 -0.169 0.000 0.772 115 S HN 0.386 nan 8.310 nan 0.000 0.529 116 H N 2.426 121.497 119.070 0.002 0.000 2.705 116 H HA 0.466 5.021 4.556 -0.001 0.000 0.291 116 H C -0.377 174.735 175.328 -0.361 0.000 1.085 116 H CA -0.047 55.923 56.048 -0.129 0.000 1.357 116 H CB 0.424 30.233 29.762 0.077 0.000 1.419 116 H HN 0.543 nan 8.280 nan 0.000 0.462 117 Q N 3.466 122.926 119.800 -0.566 0.000 2.304 117 Q HA 0.357 4.697 4.340 -0.001 0.000 0.270 117 Q C -1.291 174.240 176.000 -0.781 0.000 1.035 117 Q CA -0.796 54.706 55.803 -0.502 0.000 0.781 117 Q CB 2.515 31.239 28.738 -0.024 0.000 1.261 117 Q HN 0.539 nan 8.270 nan 0.000 0.444 118 Y N 0.516 120.555 120.300 -0.435 0.000 2.373 118 Y HA 0.526 5.075 4.550 -0.001 0.000 0.336 118 Y C -1.044 174.565 175.900 -0.485 0.000 0.979 118 Y CA -0.792 57.169 58.100 -0.233 0.000 1.080 118 Y CB 1.352 39.790 38.460 -0.036 0.000 1.190 118 Y HN 0.546 nan 8.280 nan 0.000 0.446 119 W N 1.049 122.545 121.300 0.326 0.000 2.844 119 W HA 0.731 5.390 4.660 -0.001 0.000 0.340 119 W C -0.469 176.138 176.519 0.148 0.000 1.093 119 W CA -0.915 56.544 57.345 0.190 0.000 1.212 119 W CB 2.318 31.827 29.460 0.083 0.000 1.422 119 W HN 0.360 nan 8.180 nan 0.000 0.515 120 S N 1.561 117.463 115.700 0.336 0.000 2.619 120 S HA 0.868 5.337 4.470 -0.001 0.000 0.280 120 S C -1.059 173.625 174.600 0.140 0.000 1.150 120 S CA -0.358 57.942 58.200 0.166 0.000 0.978 120 S CB 0.576 63.918 63.200 0.236 0.000 1.041 120 S HN 0.720 nan 8.310 nan 0.000 0.485 121 A N 5.043 127.909 122.820 0.076 0.000 2.479 121 A HA 0.972 5.291 4.320 -0.001 0.000 0.296 121 A C -2.786 174.824 177.584 0.043 0.000 1.121 121 A CA -1.725 50.345 52.037 0.056 0.000 0.743 121 A CB 0.334 19.358 19.000 0.039 0.000 1.323 121 A HN 0.635 nan 8.150 nan 0.000 0.415 129 S N 3.026 118.332 115.700 -0.656 0.000 3.762 129 S HA 0.128 4.598 4.470 -0.001 0.000 0.627 129 S C 0.203 174.663 174.600 -0.233 0.000 2.389 129 S CA 2.371 60.276 58.200 -0.491 0.000 3.978 129 S CB -1.834 60.934 63.200 -0.721 0.000 0.234 129 S HN 2.947 nan 8.310 nan 0.000 0.960 130 G N -0.756 107.979 108.800 -0.108 0.000 2.895 130 G HA2 0.413 4.373 3.960 -0.001 0.000 0.686 130 G HA3 0.413 4.373 3.960 -0.001 0.000 0.686 130 G C -0.320 174.572 174.900 -0.012 0.000 1.108 130 G CA -0.024 45.065 45.100 -0.019 0.000 0.761 130 G HN 2.108 nan 8.290 nan 0.000 0.611 131 V N 0.283 120.249 119.914 0.088 0.000 3.102 131 V HA 1.096 5.215 4.120 -0.001 0.000 0.312 131 V C 0.602 176.788 176.094 0.153 0.000 1.135 131 V CA -0.119 62.226 62.300 0.075 0.000 1.022 131 V CB 1.866 33.732 31.823 0.071 0.000 1.056 131 V HN 2.526 nan 8.190 nan 0.000 0.436 132 G N 0.331 109.141 108.800 0.018 0.000 2.659 132 G HA2 0.720 4.679 3.960 -0.001 0.000 0.296 132 G HA3 0.720 4.679 3.960 -0.001 0.000 0.296 132 G C -2.017 172.705 174.900 -0.296 0.000 1.369 132 G CA -0.792 44.106 45.100 -0.335 0.000 0.937 132 G HN 1.243 nan 8.290 nan 0.000 0.485 133 L N 1.238 122.228 121.223 -0.387 0.000 2.504 133 L HA 0.607 4.946 4.340 -0.001 0.000 0.265 133 L C -1.615 175.237 176.870 -0.031 0.000 0.975 133 L CA -0.709 54.083 54.840 -0.079 0.000 0.864 133 L CB 1.378 43.468 42.059 0.050 0.000 1.212 133 L HN 0.367 nan 8.230 nan 0.000 0.416 134 L N 3.992 125.221 121.223 0.011 0.000 2.305 134 L HA 0.641 4.980 4.340 -0.001 0.000 0.284 134 L C -0.063 176.913 176.870 0.177 0.000 1.013 134 L CA 0.010 54.888 54.840 0.063 0.000 0.819 134 L CB 1.823 43.923 42.059 0.069 0.000 1.227 134 L HN 0.465 nan 8.230 nan 0.000 0.417 135 S N 1.902 117.748 115.700 0.244 0.000 2.538 135 S HA 0.444 4.913 4.470 -0.001 0.000 0.288 135 S C 0.835 175.611 174.600 0.293 0.000 1.108 135 S CA -0.669 57.705 58.200 0.290 0.000 0.971 135 S CB 1.491 64.944 63.200 0.422 0.000 1.041 135 S HN 0.749 nan 8.310 nan 0.000 0.483 136 R N 2.600 123.235 120.500 0.225 0.000 2.081 136 R HA 0.037 4.376 4.340 -0.001 0.000 0.235 136 R C 0.324 176.787 176.300 0.272 0.000 1.131 136 R CA 1.292 57.518 56.100 0.209 0.000 0.960 136 R CB -0.014 30.366 30.300 0.134 0.000 0.856 136 R HN 0.681 nan 8.270 nan 0.000 0.436 137 Q N -0.591 119.347 119.800 0.230 0.000 2.204 137 Q HA 0.228 4.567 4.340 -0.001 0.000 0.254 137 Q C -1.191 174.827 176.000 0.031 0.000 0.981 137 Q CA -0.879 55.022 55.803 0.163 0.000 0.897 137 Q CB 2.472 31.311 28.738 0.169 0.000 1.273 137 Q HN 0.204 nan 8.270 nan 0.000 0.464 138 C N 2.743 121.896 119.300 -0.245 0.000 2.514 138 C HA 0.431 4.890 4.460 -0.001 0.000 0.392 138 C C -2.013 172.851 174.990 -0.210 0.000 1.294 138 C CA -1.488 57.283 59.018 -0.412 0.000 1.957 138 C CB -0.342 27.103 27.740 -0.492 0.000 2.541 138 C HN 0.572 nan 8.230 nan 0.000 0.569 139 P HA 0.091 nan 4.420 nan 0.000 0.271 139 P C 0.599 177.617 177.300 -0.469 0.000 1.233 139 P CA -0.230 62.396 63.100 -0.790 0.000 0.789 139 P CB 0.437 31.556 31.700 -0.968 0.000 0.951 140 L N -0.114 120.821 121.223 -0.480 0.000 2.156 140 L HA 0.043 4.382 4.340 -0.001 0.000 0.208 140 L C 0.852 177.564 176.870 -0.264 0.000 1.095 140 L CA 1.884 56.552 54.840 -0.287 0.000 0.770 140 L CB -0.189 41.720 42.059 -0.251 0.000 0.914 140 L HN 0.338 nan 8.230 nan 0.000 0.439 141 K N -1.247 118.941 120.400 -0.355 0.000 2.583 141 K HA 0.375 4.695 4.320 -0.001 0.000 0.260 141 K C -1.933 174.420 176.600 -0.412 0.000 0.931 141 K CA -0.453 55.654 56.287 -0.301 0.000 0.849 141 K CB 1.889 34.259 32.500 -0.217 0.000 1.347 141 K HN -0.329 nan 8.250 nan 0.000 0.425 142 V N 2.582 122.244 119.914 -0.419 0.000 2.495 142 V HA 0.591 4.710 4.120 -0.001 0.000 0.298 142 V C -0.383 175.410 176.094 -0.501 0.000 1.031 142 V CA -0.514 61.442 62.300 -0.573 0.000 0.871 142 V CB 1.595 32.890 31.823 -0.879 0.000 0.988 142 V HN 0.902 nan 8.190 nan 0.000 0.432 143 S N 3.894 119.253 115.700 -0.568 0.000 2.607 143 S HA 0.820 5.290 4.470 -0.001 0.000 0.273 143 S C -1.747 172.523 174.600 -0.551 0.000 1.148 143 S CA -0.755 57.179 58.200 -0.443 0.000 0.833 143 S CB 1.893 65.011 63.200 -0.137 0.000 1.130 143 S HN 0.416 nan 8.310 nan 0.000 0.470 144 Y N 0.619 120.931 120.300 0.020 0.000 2.350 144 Y HA 0.725 5.274 4.550 -0.001 0.000 0.338 144 Y C 1.024 176.923 175.900 -0.002 0.000 0.961 144 Y CA 0.402 58.517 58.100 0.026 0.000 1.100 144 Y CB 1.707 40.190 38.460 0.038 0.000 1.179 144 Y HN 1.518 nan 8.280 nan 0.000 0.454 145 G N 1.956 110.823 108.800 0.112 0.000 2.725 145 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.220 145 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.220 145 G C -0.121 174.585 174.900 -0.324 0.000 1.357 145 G CA -0.281 44.805 45.100 -0.024 0.000 0.866 145 G HN 1.194 nan 8.290 nan 0.000 0.548 146 I N -2.671 117.587 120.570 -0.521 0.000 3.707 146 I HA 0.581 4.750 4.170 -0.001 0.000 0.330 146 I C 1.290 177.012 176.117 -0.658 0.000 1.572 146 I CA 0.449 60.996 61.300 -1.256 0.000 1.104 146 I CB 0.222 37.600 38.000 -1.038 0.000 1.240 146 I HN 2.443 nan 8.210 nan 0.000 0.475 147 G N 1.842 110.484 108.800 -0.263 0.000 2.246 147 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.273 147 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.273 147 G C -0.480 174.401 174.900 -0.030 0.000 1.055 147 G CA 0.612 45.674 45.100 -0.064 0.000 0.851 147 G HN 0.687 nan 8.290 nan 0.000 0.500 148 D N -0.773 119.608 120.400 -0.032 0.000 2.365 148 D HA 0.287 4.926 4.640 -0.001 0.000 0.235 148 D C 1.188 177.477 176.300 -0.019 0.000 1.368 148 D CA -0.477 53.525 54.000 0.003 0.000 1.001 148 D CB 0.494 41.340 40.800 0.076 0.000 1.364 148 D HN 0.156 nan 8.370 nan 0.000 0.577 149 E N 1.695 121.879 120.200 -0.027 0.000 2.181 149 E HA -0.332 4.017 4.350 -0.001 0.000 0.225 149 E C 1.133 177.696 176.600 -0.061 0.000 1.073 149 E CA 1.700 58.081 56.400 -0.032 0.000 0.916 149 E CB 0.205 29.887 29.700 -0.031 0.000 0.793 149 E HN 0.650 nan 8.360 nan 0.000 0.472 150 E N -0.329 119.780 120.200 -0.150 0.000 2.086 150 E HA -0.221 4.129 4.350 -0.001 0.000 0.200 150 E C 1.788 178.277 176.600 -0.184 0.000 1.012 150 E CA 1.322 57.579 56.400 -0.238 0.000 0.812 150 E CB -0.039 29.386 29.700 -0.459 0.000 0.743 150 E HN 0.400 nan 8.360 nan 0.000 0.453 151 H N -0.725 118.451 119.070 0.177 0.000 2.539 151 H HA 0.076 4.631 4.556 -0.001 0.000 0.267 151 H C 0.251 175.712 175.328 0.222 0.000 0.982 151 H CA 0.425 56.644 56.048 0.285 0.000 1.146 151 H CB 0.361 30.207 29.762 0.140 0.000 1.382 151 H HN 0.105 nan 8.280 nan 0.000 0.577 152 D N 0.391 120.892 120.400 0.169 0.000 2.525 152 D HA 0.048 4.688 4.640 -0.001 0.000 0.229 152 D C 1.145 177.500 176.300 0.091 0.000 1.202 152 D CA 0.121 54.193 54.000 0.119 0.000 0.828 152 D CB 0.658 41.493 40.800 0.058 0.000 1.008 152 D HN 0.167 nan 8.370 nan 0.000 0.493 153 Q N -0.367 119.488 119.800 0.092 0.000 2.281 153 Q HA 0.164 4.503 4.340 -0.001 0.000 0.215 153 Q C 0.510 176.554 176.000 0.073 0.000 0.867 153 Q CA 0.258 56.097 55.803 0.061 0.000 0.940 153 Q CB 0.826 29.584 28.738 0.034 0.000 1.111 153 Q HN 0.374 nan 8.270 nan 0.000 0.513 154 E N 0.043 120.297 120.200 0.089 0.000 2.569 154 E HA 0.279 4.628 4.350 -0.001 0.000 0.205 154 E C -0.000 176.622 176.600 0.038 0.000 1.006 154 E CA -0.116 56.333 56.400 0.081 0.000 0.985 154 E CB 0.644 30.395 29.700 0.084 0.000 1.060 154 E HN 0.310 nan 8.360 nan 0.000 0.460 155 G N 2.244 111.082 108.800 0.063 0.000 2.338 155 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.296 155 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.296 155 G C 0.649 175.596 174.900 0.077 0.000 1.040 155 G CA 0.445 45.588 45.100 0.072 0.000 1.004 155 G HN 0.303 nan 8.290 nan 0.000 0.509 156 R N -1.692 118.859 120.500 0.086 0.000 2.225 156 R HA 0.339 4.678 4.340 -0.001 0.000 0.194 156 R C 0.513 176.882 176.300 0.115 0.000 0.957 156 R CA 0.562 56.701 56.100 0.064 0.000 1.042 156 R CB 0.949 31.214 30.300 -0.059 0.000 1.004 156 R HN 0.327 nan 8.270 nan 0.000 0.509 157 V N 1.827 121.832 119.914 0.151 0.000 2.638 157 V HA 0.411 4.531 4.120 -0.001 0.000 0.306 157 V C -0.763 175.429 176.094 0.163 0.000 1.052 157 V CA -0.717 61.681 62.300 0.164 0.000 0.885 157 V CB 2.348 34.260 31.823 0.149 0.000 0.999 157 V HN 0.053 nan 8.190 nan 0.000 0.424 158 I N 4.495 125.146 120.570 0.134 0.000 2.474 158 I HA 0.545 4.714 4.170 -0.001 0.000 0.294 158 I C -0.685 175.441 176.117 0.016 0.000 1.005 158 I CA -0.968 60.347 61.300 0.026 0.000 1.113 158 I CB 2.295 40.297 38.000 0.002 0.000 1.289 158 I HN 0.252 nan 8.210 nan 0.000 0.436 159 V N 5.246 125.113 119.914 -0.079 0.000 2.328 159 V HA 0.640 4.759 4.120 -0.001 0.000 0.278 159 V C 0.152 176.121 176.094 -0.209 0.000 1.021 159 V CA -0.500 61.774 62.300 -0.043 0.000 0.838 159 V CB 1.189 33.049 31.823 0.062 0.000 0.999 159 V HN 0.805 nan 8.190 nan 0.000 0.447 160 A N 4.039 126.747 122.820 -0.187 0.000 2.291 160 A HA 0.657 4.976 4.320 -0.001 0.000 0.311 160 A C -0.223 177.089 177.584 -0.454 0.000 1.224 160 A CA -0.544 51.265 52.037 -0.380 0.000 0.821 160 A CB 0.735 19.549 19.000 -0.311 0.000 1.172 160 A HN 0.804 nan 8.150 nan 0.000 0.494 161 E N 2.662 122.508 120.200 -0.591 0.000 2.174 161 E HA 0.560 4.910 4.350 -0.001 0.000 0.282 161 E C -1.288 174.814 176.600 -0.830 0.000 0.992 161 E CA -0.188 55.892 56.400 -0.534 0.000 0.803 161 E CB 0.594 30.090 29.700 -0.340 0.000 1.090 161 E HN 0.526 nan 8.360 nan 0.000 0.396 162 F N 1.582 121.239 119.950 -0.488 0.000 2.611 162 F HA 0.221 4.747 4.527 -0.001 0.000 0.374 162 F C 1.494 177.134 175.800 -0.268 0.000 1.110 162 F CA -0.750 56.998 58.000 -0.420 0.000 1.090 162 F CB 0.601 39.223 39.000 -0.630 0.000 1.388 162 F HN 0.435 nan 8.300 nan 0.000 0.501 163 D N -0.120 120.323 120.400 0.072 0.000 2.092 163 D HA -0.130 4.509 4.640 -0.001 0.000 0.193 163 D C 1.812 178.153 176.300 0.068 0.000 0.994 163 D CA 2.237 56.266 54.000 0.049 0.000 0.828 163 D CB -0.400 40.446 40.800 0.076 0.000 0.963 163 D HN 0.399 nan 8.370 nan 0.000 0.450 164 S N -1.009 114.788 115.700 0.161 0.000 2.539 164 S HA 0.258 4.728 4.470 -0.001 0.000 0.221 164 S C 0.283 175.072 174.600 0.315 0.000 0.987 164 S CA -0.631 57.691 58.200 0.203 0.000 0.929 164 S CB -0.124 63.194 63.200 0.197 0.000 0.832 164 S HN 0.278 nan 8.310 nan 0.000 0.492 165 F N -1.560 118.434 119.950 0.074 0.000 2.773 165 F HA 0.775 5.301 4.527 -0.001 0.000 0.314 165 F C -1.863 174.006 175.800 0.116 0.000 1.160 165 F CA -1.709 56.328 58.000 0.062 0.000 0.920 165 F CB 0.915 39.939 39.000 0.040 0.000 1.323 165 F HN -0.212 nan 8.300 nan 0.000 0.457 166 V N 2.636 122.568 119.914 0.031 0.000 2.459 166 V HA 0.591 4.710 4.120 -0.001 0.000 0.295 166 V C -0.875 175.308 176.094 0.148 0.000 1.029 166 V CA -0.627 61.638 62.300 -0.058 0.000 0.874 166 V CB 1.393 33.178 31.823 -0.064 0.000 0.985 166 V HN 0.828 nan 8.190 nan 0.000 0.438 167 L N 6.408 127.716 121.223 0.143 0.000 2.295 167 L HA 0.721 5.060 4.340 -0.001 0.000 0.285 167 L C -0.553 176.431 176.870 0.190 0.000 1.035 167 L CA 0.121 55.142 54.840 0.303 0.000 0.806 167 L CB 1.712 44.043 42.059 0.453 0.000 1.214 167 L HN 0.444 nan 8.230 nan 0.000 0.426 168 V N 4.224 124.264 119.914 0.210 0.000 2.444 168 V HA 0.462 4.581 4.120 -0.001 0.000 0.294 168 V C 0.053 176.292 176.094 0.242 0.000 1.022 168 V CA -0.480 61.952 62.300 0.219 0.000 0.850 168 V CB 1.546 33.522 31.823 0.256 0.000 0.992 168 V HN 0.851 nan 8.190 nan 0.000 0.426 169 T N 4.098 118.778 114.554 0.211 0.000 2.824 169 T HA 0.817 5.166 4.350 -0.001 0.000 0.280 169 T C -0.322 174.501 174.700 0.204 0.000 0.995 169 T CA 0.044 62.257 62.100 0.188 0.000 1.009 169 T CB 1.205 70.155 68.868 0.136 0.000 0.955 169 T HN 1.041 nan 8.240 nan 0.000 0.452 170 A N 3.654 126.594 122.820 0.200 0.000 2.498 170 A HA 0.680 4.999 4.320 -0.001 0.000 0.298 170 A C -1.980 175.686 177.584 0.137 0.000 1.075 170 A CA -0.652 51.489 52.037 0.174 0.000 0.714 170 A CB 1.451 20.576 19.000 0.209 0.000 1.299 170 A HN 0.819 nan 8.150 nan 0.000 0.407 171 Y N 2.544 122.776 120.300 -0.113 0.000 2.464 171 Y HA 0.527 5.076 4.550 -0.001 0.000 0.326 171 Y C -0.664 175.017 175.900 -0.365 0.000 0.969 171 Y CA -1.204 56.772 58.100 -0.207 0.000 1.270 171 Y CB 0.844 39.171 38.460 -0.221 0.000 1.103 171 Y HN 0.477 nan 8.280 nan 0.000 0.491 172 V N 8.902 128.496 119.914 -0.533 0.000 2.715 172 V HA 0.230 4.349 4.120 -0.001 0.000 0.299 172 V C -1.935 173.540 176.094 -1.031 0.000 1.054 172 V CA -1.577 60.214 62.300 -0.848 0.000 1.077 172 V CB 0.715 32.309 31.823 -0.382 0.000 0.972 172 V HN 0.665 nan 8.190 nan 0.000 0.484 173 P HA 0.041 nan 4.420 nan 0.000 0.267 173 P C -0.256 176.777 177.300 -0.445 0.000 1.205 173 P CA 0.003 62.676 63.100 -0.711 0.000 0.765 173 P CB 0.305 31.747 31.700 -0.429 0.000 0.828 174 N N 2.286 120.782 118.700 -0.340 0.000 2.482 174 N HA 0.064 4.803 4.740 -0.001 0.000 0.260 174 N C 1.035 176.480 175.510 -0.108 0.000 1.236 174 N CA -0.036 52.888 53.050 -0.210 0.000 0.938 174 N CB 0.937 39.323 38.487 -0.167 0.000 1.128 174 N HN 0.296 nan 8.380 nan 0.000 0.448 175 A N 1.895 124.672 122.820 -0.071 0.000 2.169 175 A HA 0.287 4.606 4.320 -0.001 0.000 0.212 175 A C 0.981 178.564 177.584 -0.002 0.000 1.153 175 A CA 0.991 53.020 52.037 -0.014 0.000 0.756 175 A CB -0.871 18.130 19.000 0.002 0.000 0.813 175 A HN 1.059 nan 8.150 nan 0.000 0.471 176 G N -0.922 107.864 108.800 -0.023 0.000 2.730 176 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.686 176 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.686 176 G C -0.456 174.444 174.900 -0.000 0.000 1.343 176 G CA -0.500 44.592 45.100 -0.012 0.000 0.826 176 G HN 0.615 nan 8.290 nan 0.000 0.582 177 R N 0.244 120.746 120.500 0.003 0.000 2.590 177 R HA 0.418 4.758 4.340 -0.001 0.000 0.274 177 R C 1.680 177.992 176.300 0.020 0.000 1.061 177 R CA 1.259 57.368 56.100 0.015 0.000 1.081 177 R CB 0.418 30.726 30.300 0.015 0.000 0.984 177 R HN 2.345 nan 8.270 nan 0.000 0.448 178 G N 2.055 110.873 108.800 0.029 0.000 2.184 178 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.264 178 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.264 178 G C 0.457 175.375 174.900 0.029 0.000 0.975 178 G CA 0.179 45.296 45.100 0.028 0.000 0.642 178 G HN 0.695 nan 8.290 nan 0.000 0.536 179 L N -1.973 119.269 121.223 0.031 0.000 3.634 179 L HA -0.231 4.108 4.340 -0.001 0.000 0.423 179 L C 1.842 178.731 176.870 0.031 0.000 1.253 179 L CA 0.428 55.287 54.840 0.032 0.000 0.885 179 L CB -1.941 40.141 42.059 0.037 0.000 1.789 179 L HN 0.221 nan 8.230 nan 0.000 0.904 180 V N -0.598 119.331 119.914 0.025 0.000 2.667 180 V HA -0.116 4.003 4.120 -0.001 0.000 0.252 180 V C 2.151 178.266 176.094 0.036 0.000 1.065 180 V CA 2.152 64.466 62.300 0.023 0.000 1.083 180 V CB -0.214 31.614 31.823 0.009 0.000 0.692 180 V HN 0.492 nan 8.190 nan 0.000 0.468 181 R N -0.795 119.732 120.500 0.044 0.000 2.586 181 R HA 0.210 4.549 4.340 -0.001 0.000 0.336 181 R C 1.475 177.841 176.300 0.110 0.000 1.060 181 R CA -0.186 55.966 56.100 0.087 0.000 1.079 181 R CB 0.353 30.701 30.300 0.080 0.000 1.317 181 R HN 0.344 nan 8.270 nan 0.000 0.568 182 L N 1.177 122.444 121.223 0.072 0.000 2.109 182 L HA -0.080 4.260 4.340 -0.001 0.000 0.207 182 L C 2.158 179.066 176.870 0.062 0.000 1.086 182 L CA 1.891 56.764 54.840 0.056 0.000 0.760 182 L CB -0.211 41.873 42.059 0.041 0.000 0.910 182 L HN 0.226 nan 8.230 nan 0.000 0.437 183 E N -1.367 118.880 120.200 0.078 0.000 2.077 183 E HA -0.329 4.020 4.350 -0.001 0.000 0.193 183 E C 2.226 178.883 176.600 0.094 0.000 0.989 183 E CA 1.682 58.129 56.400 0.077 0.000 0.800 183 E CB -0.550 29.197 29.700 0.079 0.000 0.746 183 E HN 0.626 nan 8.360 nan 0.000 0.452 184 Y N 1.419 121.756 120.300 0.062 0.000 2.163 184 Y HA -0.178 4.371 4.550 -0.001 0.000 0.288 184 Y C 2.487 178.462 175.900 0.124 0.000 1.136 184 Y CA 2.151 60.312 58.100 0.101 0.000 1.147 184 Y CB -0.417 38.091 38.460 0.079 0.000 0.987 184 Y HN -0.008 nan 8.280 nan 0.000 0.509 185 R N 1.023 121.481 120.500 -0.071 0.000 2.113 185 R HA -0.247 4.093 4.340 -0.001 0.000 0.244 185 R C 2.148 178.407 176.300 -0.068 0.000 1.142 185 R CA 2.469 58.504 56.100 -0.109 0.000 0.953 185 R CB -0.888 29.402 30.300 -0.018 0.000 0.860 185 R HN 0.609 nan 8.270 nan 0.000 0.438 186 Q N -0.608 119.170 119.800 -0.036 0.000 2.135 186 Q HA -0.127 4.212 4.340 -0.001 0.000 0.204 186 Q C 2.285 178.252 176.000 -0.055 0.000 0.981 186 Q CA 1.804 57.598 55.803 -0.016 0.000 0.856 186 Q CB -0.136 28.603 28.738 0.002 0.000 0.902 186 Q HN 0.363 nan 8.270 nan 0.000 0.425 187 R N -0.155 120.285 120.500 -0.101 0.000 2.090 187 R HA -0.121 4.219 4.340 -0.001 0.000 0.228 187 R C 2.082 178.229 176.300 -0.255 0.000 1.110 187 R CA 1.109 57.151 56.100 -0.097 0.000 0.973 187 R CB -0.364 29.938 30.300 0.004 0.000 0.869 187 R HN 0.497 nan 8.270 nan 0.000 0.440 188 W N 2.798 123.714 121.300 -0.641 0.000 2.335 188 W HA -0.236 4.424 4.660 -0.001 0.000 0.311 188 W C 0.696 176.981 176.519 -0.391 0.000 1.213 188 W CA 1.616 58.490 57.345 -0.786 0.000 1.274 188 W CB -0.365 28.691 29.460 -0.674 0.000 1.148 188 W HN 0.055 nan 8.180 nan 0.000 0.498 189 D N 0.306 120.674 120.400 -0.053 0.000 2.123 189 D HA -0.259 4.381 4.640 -0.001 0.000 0.196 189 D C 1.996 178.228 176.300 -0.113 0.000 0.992 189 D CA 2.313 56.324 54.000 0.018 0.000 0.833 189 D CB -0.597 40.264 40.800 0.101 0.000 0.954 189 D HN 0.508 nan 8.370 nan 0.000 0.455 190 E N 0.498 120.621 120.200 -0.128 0.000 2.047 190 E HA -0.135 4.214 4.350 -0.001 0.000 0.191 190 E C 1.961 178.466 176.600 -0.158 0.000 0.987 190 E CA 1.344 57.674 56.400 -0.117 0.000 0.799 190 E CB -0.102 29.555 29.700 -0.073 0.000 0.752 190 E HN 0.149 nan 8.360 nan 0.000 0.449 191 A N 0.389 123.061 122.820 -0.247 0.000 1.902 191 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 191 A C 2.070 179.516 177.584 -0.230 0.000 1.181 191 A CA 1.261 53.158 52.037 -0.233 0.000 0.623 191 A CB -0.910 17.898 19.000 -0.320 0.000 0.818 191 A HN 0.508 nan 8.150 nan 0.000 0.443 192 F N 0.901 120.462 119.950 -0.649 0.000 2.102 192 F HA -0.150 4.376 4.527 -0.001 0.000 0.298 192 F C 2.363 178.038 175.800 -0.208 0.000 1.105 192 F CA 1.732 59.397 58.000 -0.558 0.000 1.239 192 F CB -0.519 37.961 39.000 -0.868 0.000 0.991 192 F HN 0.306 nan 8.300 nan 0.000 0.474 193 R N 0.722 121.090 120.500 -0.220 0.000 2.081 193 R HA -0.208 4.132 4.340 -0.001 0.000 0.235 193 R C 2.429 178.612 176.300 -0.194 0.000 1.131 193 R CA 1.959 57.908 56.100 -0.250 0.000 0.960 193 R CB -0.513 29.684 30.300 -0.170 0.000 0.856 193 R HN 0.319 nan 8.270 nan 0.000 0.436 194 K N -0.282 120.043 120.400 -0.125 0.000 2.032 194 K HA -0.217 4.102 4.320 -0.001 0.000 0.209 194 K C 1.944 178.511 176.600 -0.054 0.000 1.048 194 K CA 1.772 58.010 56.287 -0.082 0.000 0.927 194 K CB -0.370 32.102 32.500 -0.047 0.000 0.712 194 K HN 0.255 nan 8.250 nan 0.000 0.441 195 F N 1.593 121.438 119.950 -0.176 0.000 2.134 195 F HA -0.126 4.400 4.527 -0.001 0.000 0.299 195 F C 1.606 177.296 175.800 -0.183 0.000 1.097 195 F CA 1.326 59.239 58.000 -0.146 0.000 1.264 195 F CB -0.136 38.803 39.000 -0.101 0.000 1.001 195 F HN -0.020 nan 8.300 nan 0.000 0.479 196 L N 0.286 121.270 121.223 -0.399 0.000 2.109 196 L HA -0.164 4.175 4.340 -0.001 0.000 0.207 196 L C 2.571 179.211 176.870 -0.384 0.000 1.086 196 L CA 1.555 56.090 54.840 -0.508 0.000 0.760 196 L CB -0.744 41.001 42.059 -0.525 0.000 0.910 196 L HN 0.121 nan 8.230 nan 0.000 0.437 197 K N 0.482 120.706 120.400 -0.295 0.000 2.097 197 K HA -0.149 4.170 4.320 -0.001 0.000 0.206 197 K C 2.057 178.527 176.600 -0.217 0.000 1.049 197 K CA 1.427 57.577 56.287 -0.227 0.000 0.933 197 K CB -0.322 32.071 32.500 -0.178 0.000 0.717 197 K HN 0.281 nan 8.250 nan 0.000 0.442 198 G N 1.726 110.385 108.800 -0.234 0.000 2.491 198 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.218 198 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.218 198 G C 1.509 176.252 174.900 -0.261 0.000 1.180 198 G CA 1.034 46.001 45.100 -0.221 0.000 0.774 198 G HN 0.239 nan 8.290 nan 0.000 0.562 199 L N 0.621 121.606 121.223 -0.398 0.000 2.012 199 L HA -0.117 4.223 4.340 -0.001 0.000 0.210 199 L C 3.382 180.116 176.870 -0.228 0.000 1.073 199 L CA 1.252 55.880 54.840 -0.353 0.000 0.748 199 L CB -0.460 41.309 42.059 -0.483 0.000 0.891 199 L HN 0.343 nan 8.230 nan 0.000 0.431 200 A N -0.300 122.386 122.820 -0.223 0.000 2.119 200 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 200 A C 2.432 179.935 177.584 -0.135 0.000 1.153 200 A CA 1.423 53.362 52.037 -0.164 0.000 0.692 200 A CB -0.461 18.433 19.000 -0.177 0.000 0.799 200 A HN 0.547 nan 8.150 nan 0.000 0.458 201 S N -0.357 115.260 115.700 -0.138 0.000 2.453 201 S HA -0.089 4.381 4.470 -0.001 0.000 0.231 201 S C 1.876 176.423 174.600 -0.088 0.000 1.005 201 S CA 0.998 59.134 58.200 -0.107 0.000 0.949 201 S CB -0.219 62.920 63.200 -0.102 0.000 0.774 201 S HN 0.660 nan 8.310 nan 0.000 0.510 202 R N 0.519 120.962 120.500 -0.096 0.000 2.103 202 R HA 0.420 4.759 4.340 -0.001 0.000 0.212 202 R C 0.619 176.880 176.300 -0.064 0.000 1.107 202 R CA 0.540 56.593 56.100 -0.078 0.000 1.025 202 R CB 0.126 30.374 30.300 -0.086 0.000 0.929 202 R HN 0.253 nan 8.270 nan 0.000 0.456 203 K N 0.511 120.871 120.400 -0.066 0.000 2.512 203 K HA 0.345 4.664 4.320 -0.001 0.000 0.263 203 K C -2.793 173.799 176.600 -0.014 0.000 0.966 203 K CA -2.495 53.773 56.287 -0.032 0.000 0.851 203 K CB 2.302 34.782 32.500 -0.034 0.000 1.395 203 K HN -0.221 nan 8.250 nan 0.000 0.440 204 P HA -0.005 nan 4.420 nan 0.000 0.267 204 P C -1.132 176.224 177.300 0.094 0.000 1.205 204 P CA -0.276 62.850 63.100 0.044 0.000 0.765 204 P CB 0.436 32.173 31.700 0.062 0.000 0.828 205 L N 5.090 126.340 121.223 0.045 0.000 2.325 205 L HA 0.496 4.836 4.340 -0.001 0.000 0.278 205 L C -0.939 175.993 176.870 0.102 0.000 1.023 205 L CA -0.586 54.294 54.840 0.068 0.000 0.811 205 L CB 1.966 44.001 42.059 -0.040 0.000 1.249 205 L HN 0.081 nan 8.230 nan 0.000 0.431 206 V N 5.685 125.715 119.914 0.194 0.000 2.444 206 V HA 0.469 4.588 4.120 -0.001 0.000 0.294 206 V C -0.682 175.541 176.094 0.215 0.000 1.022 206 V CA -0.570 61.847 62.300 0.196 0.000 0.850 206 V CB 1.497 33.454 31.823 0.223 0.000 0.992 206 V HN 0.696 nan 8.190 nan 0.000 0.426 207 L N 7.390 128.727 121.223 0.191 0.000 2.313 207 L HA 0.890 5.229 4.340 -0.001 0.000 0.283 207 L C -0.169 176.838 176.870 0.228 0.000 1.013 207 L CA 0.073 55.029 54.840 0.193 0.000 0.816 207 L CB 1.197 43.320 42.059 0.107 0.000 1.236 207 L HN 0.906 nan 8.230 nan 0.000 0.419 208 C N 2.205 121.624 119.300 0.200 0.000 2.848 208 C HA 1.100 5.559 4.460 -0.001 0.000 0.317 208 C C 0.377 175.396 174.990 0.048 0.000 1.260 208 C CA 0.062 59.094 59.018 0.023 0.000 1.656 208 C CB 0.773 28.429 27.740 -0.140 0.000 2.174 208 C HN 1.467 nan 8.230 nan 0.000 0.479 209 G N 0.704 109.479 108.800 -0.042 0.000 2.320 209 G HA2 0.312 4.271 3.960 -0.001 0.000 0.274 209 G HA3 0.312 4.271 3.960 -0.001 0.000 0.274 209 G C -2.029 172.910 174.900 0.066 0.000 1.324 209 G CA 0.002 45.112 45.100 0.017 0.000 0.957 209 G HN 0.982 nan 8.290 nan 0.000 0.481 210 D N 0.945 121.394 120.400 0.081 0.000 2.428 210 D HA 0.449 5.088 4.640 -0.001 0.000 0.221 210 D C 1.447 177.839 176.300 0.153 0.000 1.123 210 D CA -0.464 53.602 54.000 0.109 0.000 0.869 210 D CB 0.465 41.283 40.800 0.030 0.000 1.032 210 D HN 0.357 nan 8.370 nan 0.000 0.506 211 L N 2.938 124.304 121.223 0.239 0.000 2.612 211 L HA 0.123 4.462 4.340 -0.001 0.000 0.230 211 L C 0.718 177.661 176.870 0.121 0.000 1.140 211 L CA -0.280 54.687 54.840 0.211 0.000 0.896 211 L CB -0.466 41.775 42.059 0.303 0.000 1.065 211 L HN 0.412 nan 8.230 nan 0.000 0.447 212 N N 0.896 119.638 118.700 0.070 0.000 2.727 212 N HA -0.178 4.562 4.740 -0.001 0.000 0.249 212 N C -0.720 174.804 175.510 0.024 0.000 1.048 212 N CA 0.796 53.825 53.050 -0.035 0.000 0.714 212 N CB -0.741 37.654 38.487 -0.153 0.000 0.959 212 N HN 0.237 nan 8.380 nan 0.000 0.544 213 V N -0.951 119.033 119.914 0.116 0.000 2.924 213 V HA 0.719 4.838 4.120 -0.001 0.000 0.300 213 V C -1.187 175.036 176.094 0.215 0.000 1.227 213 V CA -0.310 62.080 62.300 0.149 0.000 0.954 213 V CB 1.919 33.788 31.823 0.076 0.000 1.055 213 V HN 0.259 nan 8.190 nan 0.000 0.429 214 A N 4.371 127.400 122.820 0.348 0.000 2.260 214 A HA 0.431 4.750 4.320 -0.001 0.000 0.312 214 A C 0.800 178.594 177.584 0.350 0.000 1.321 214 A CA 0.272 52.503 52.037 0.324 0.000 0.928 214 A CB -0.170 18.984 19.000 0.256 0.000 1.158 214 A HN 1.234 nan 8.150 nan 0.000 0.542 215 H N 1.588 120.678 119.070 0.032 0.000 2.265 215 H HA -0.104 4.451 4.556 -0.001 0.000 0.295 215 H C 0.192 175.633 175.328 0.189 0.000 1.084 215 H CA 1.805 57.831 56.048 -0.037 0.000 1.261 215 H CB 0.366 30.045 29.762 -0.139 0.000 1.360 215 H HN 0.666 nan 8.280 nan 0.000 0.487 216 E N -0.761 119.534 120.200 0.159 0.000 2.393 216 E HA 0.102 4.452 4.350 -0.001 0.000 0.265 216 E C 0.891 177.624 176.600 0.222 0.000 0.941 216 E CA -0.495 55.962 56.400 0.094 0.000 0.801 216 E CB 1.287 30.928 29.700 -0.098 0.000 1.313 216 E HN 0.350 nan 8.360 nan 0.000 0.435 217 E N 0.316 120.626 120.200 0.183 0.000 2.153 217 E HA -0.127 4.222 4.350 -0.001 0.000 0.194 217 E C 1.728 178.283 176.600 -0.075 0.000 0.988 217 E CA 0.582 57.005 56.400 0.038 0.000 0.811 217 E CB 0.042 29.776 29.700 0.057 0.000 0.746 217 E HN 0.375 nan 8.360 nan 0.000 0.466 218 I N 1.462 122.015 120.570 -0.028 0.000 2.700 218 I HA -0.205 3.964 4.170 -0.001 0.000 0.261 218 I C 0.912 177.032 176.117 0.005 0.000 1.219 218 I CA 0.956 62.232 61.300 -0.041 0.000 1.463 218 I CB 0.113 38.091 38.000 -0.037 0.000 1.092 218 I HN -0.017 nan 8.210 nan 0.000 0.452 219 D N 1.098 121.508 120.400 0.016 0.000 2.340 219 D HA 0.127 4.766 4.640 -0.001 0.000 0.220 219 D C 0.440 176.748 176.300 0.012 0.000 1.039 219 D CA 0.468 54.503 54.000 0.058 0.000 0.866 219 D CB 0.269 41.125 40.800 0.094 0.000 0.913 219 D HN 0.372 nan 8.370 nan 0.000 0.523 220 L N -2.845 118.254 121.223 -0.206 0.000 2.424 220 L HA 0.579 4.919 4.340 -0.001 0.000 0.258 220 L C 0.763 177.321 176.870 -0.520 0.000 0.995 220 L CA -1.015 53.429 54.840 -0.661 0.000 0.821 220 L CB 2.549 43.916 42.059 -1.153 0.000 1.383 220 L HN -0.435 nan 8.230 nan 0.000 0.410 221 R N 1.559 121.613 120.500 -0.744 0.000 2.115 221 R HA 0.059 4.398 4.340 -0.001 0.000 0.226 221 R C 0.336 176.472 176.300 -0.274 0.000 1.100 221 R CA 1.505 57.434 56.100 -0.285 0.000 0.980 221 R CB -0.025 30.107 30.300 -0.280 0.000 0.875 221 R HN 0.840 nan 8.270 nan 0.000 0.445 222 N N 0.049 118.476 118.700 -0.455 0.000 2.790 222 N HA 0.203 4.942 4.740 -0.001 0.000 0.256 222 N C -2.282 172.977 175.510 -0.419 0.000 1.409 222 N CA -2.273 50.579 53.050 -0.330 0.000 0.799 222 N CB 1.495 39.836 38.487 -0.244 0.000 1.170 222 N HN -0.035 nan 8.380 nan 0.000 0.507 223 P HA -0.118 nan 4.420 nan 0.000 0.217 223 P C 0.764 178.036 177.300 -0.046 0.000 1.150 223 P CA 1.176 64.024 63.100 -0.420 0.000 0.832 223 P CB 0.617 32.154 31.700 -0.272 0.000 0.787 224 K N -0.322 120.056 120.400 -0.036 0.000 2.097 224 K HA -0.008 4.311 4.320 -0.001 0.000 0.205 224 K C 2.302 178.918 176.600 0.027 0.000 1.050 224 K CA 1.512 57.814 56.287 0.025 0.000 0.938 224 K CB -0.803 31.702 32.500 0.009 0.000 0.718 224 K HN 0.166 nan 8.250 nan 0.000 0.442 225 G N 0.475 109.266 108.800 -0.014 0.000 2.920 225 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.208 225 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.208 225 G C 0.613 175.536 174.900 0.038 0.000 1.159 225 G CA 0.131 45.236 45.100 0.007 0.000 0.784 225 G HN 0.300 nan 8.290 nan 0.000 0.535 226 N N -0.934 117.796 118.700 0.051 0.000 2.194 226 N HA 0.123 4.862 4.740 -0.001 0.000 0.231 226 N C 1.419 177.103 175.510 0.290 0.000 1.247 226 N CA -0.243 52.892 53.050 0.141 0.000 0.884 226 N CB 0.575 39.023 38.487 -0.066 0.000 1.146 226 N HN 0.062 nan 8.380 nan 0.000 0.516 227 K N 0.735 121.287 120.400 0.253 0.000 2.442 227 K HA 0.019 4.338 4.320 -0.001 0.000 0.198 227 K C 0.804 177.467 176.600 0.105 0.000 1.042 227 K CA 0.881 57.277 56.287 0.182 0.000 0.958 227 K CB 0.174 32.736 32.500 0.102 0.000 0.766 227 K HN 0.126 nan 8.250 nan 0.000 0.474 228 K N 0.332 120.802 120.400 0.117 0.000 2.414 228 K HA 0.134 4.453 4.320 -0.001 0.000 0.204 228 K C -0.370 176.301 176.600 0.119 0.000 1.026 228 K CA -0.146 56.197 56.287 0.094 0.000 1.108 228 K CB 0.504 33.047 32.500 0.070 0.000 0.855 228 K HN 0.056 nan 8.250 nan 0.000 0.517 229 N N 0.942 119.752 118.700 0.182 0.000 2.430 229 N HA 0.260 4.999 4.740 -0.001 0.000 0.298 229 N C -0.683 174.959 175.510 0.220 0.000 1.130 229 N CA -0.403 52.770 53.050 0.204 0.000 0.894 229 N CB 1.476 40.136 38.487 0.287 0.000 1.209 229 N HN 0.040 nan 8.380 nan 0.000 0.503 230 A N 0.016 122.912 122.820 0.127 0.000 2.546 230 A HA 0.438 4.757 4.320 -0.001 0.000 0.243 230 A C 1.337 178.971 177.584 0.084 0.000 1.063 230 A CA 0.953 53.029 52.037 0.066 0.000 0.757 230 A CB -0.730 18.257 19.000 -0.022 0.000 0.991 230 A HN 0.970 nan 8.150 nan 0.000 0.503 231 G N 0.346 109.227 108.800 0.135 0.000 2.254 231 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.225 231 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.225 231 G C 0.201 175.452 174.900 0.584 0.000 1.003 231 G CA 0.611 45.865 45.100 0.255 0.000 0.622 231 G HN 1.436 nan 8.290 nan 0.000 0.507 232 F N 2.985 123.130 119.950 0.324 0.000 2.777 232 F HA 0.413 4.939 4.527 -0.001 0.000 0.361 232 F C 1.062 176.929 175.800 0.112 0.000 1.254 232 F CA 0.303 58.417 58.000 0.190 0.000 1.181 232 F CB 0.265 39.320 39.000 0.093 0.000 1.082 232 F HN 0.284 nan 8.300 nan 0.000 0.510 233 T N -1.651 112.913 114.554 0.016 0.000 2.882 233 T HA 0.290 4.639 4.350 -0.001 0.000 0.287 233 T C -1.726 172.887 174.700 -0.145 0.000 1.014 233 T CA -1.605 60.463 62.100 -0.053 0.000 1.049 233 T CB 1.426 70.303 68.868 0.014 0.000 1.001 233 T HN -0.114 nan 8.240 nan 0.000 0.525 234 P HA -0.089 nan 4.420 nan 0.000 0.218 234 P C 1.419 178.690 177.300 -0.049 0.000 1.148 234 P CA 0.999 64.030 63.100 -0.116 0.000 0.822 234 P CB 0.035 31.689 31.700 -0.076 0.000 0.784 235 Q N 0.064 119.852 119.800 -0.021 0.000 2.046 235 Q HA -0.150 4.189 4.340 -0.001 0.000 0.200 235 Q C 2.103 178.120 176.000 0.028 0.000 0.975 235 Q CA 1.538 57.345 55.803 0.007 0.000 0.836 235 Q CB -1.038 27.709 28.738 0.014 0.000 0.896 235 Q HN 0.396 nan 8.270 nan 0.000 0.428 236 E N 0.349 120.568 120.200 0.031 0.000 2.110 236 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 236 E C 2.047 178.704 176.600 0.093 0.000 0.988 236 E CA 0.899 57.339 56.400 0.066 0.000 0.804 236 E CB -0.069 29.675 29.700 0.073 0.000 0.745 236 E HN 0.254 nan 8.360 nan 0.000 0.458 237 R N 0.378 120.910 120.500 0.054 0.000 2.092 237 R HA -0.156 4.183 4.340 -0.001 0.000 0.231 237 R C 2.402 178.806 176.300 0.174 0.000 1.119 237 R CA 1.324 57.495 56.100 0.117 0.000 0.970 237 R CB -0.166 30.122 30.300 -0.020 0.000 0.864 237 R HN 0.070 nan 8.270 nan 0.000 0.440 238 Q N 0.524 120.377 119.800 0.088 0.000 2.079 238 Q HA -0.065 4.274 4.340 -0.001 0.000 0.200 238 Q C 2.008 178.057 176.000 0.081 0.000 0.974 238 Q CA 1.959 57.811 55.803 0.082 0.000 0.840 238 Q CB -0.560 28.201 28.738 0.040 0.000 0.898 238 Q HN 0.307 nan 8.270 nan 0.000 0.430 239 G N -0.252 108.597 108.800 0.080 0.000 2.476 239 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.218 239 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.218 239 G C 1.294 176.242 174.900 0.081 0.000 1.164 239 G CA 0.877 46.021 45.100 0.073 0.000 0.768 239 G HN 0.458 nan 8.290 nan 0.000 0.560 240 F N 2.115 122.030 119.950 -0.058 0.000 2.163 240 F HA 0.110 4.637 4.527 -0.001 0.000 0.297 240 F C 2.675 178.329 175.800 -0.243 0.000 1.094 240 F CA 1.503 59.397 58.000 -0.177 0.000 1.290 240 F CB -0.412 38.431 39.000 -0.262 0.000 1.017 240 F HN 0.131 nan 8.300 nan 0.000 0.483 241 G N -0.657 108.164 108.800 0.034 0.000 2.442 241 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.219 241 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.219 241 G C 1.491 176.362 174.900 -0.048 0.000 1.141 241 G CA 1.065 46.186 45.100 0.035 0.000 0.763 241 G HN 0.425 nan 8.290 nan 0.000 0.554 242 E N -0.473 119.697 120.200 -0.049 0.000 2.107 242 E HA -0.023 4.327 4.350 -0.001 0.000 0.191 242 E C 2.313 178.829 176.600 -0.141 0.000 0.982 242 E CA 0.535 56.892 56.400 -0.072 0.000 0.809 242 E CB -0.189 29.484 29.700 -0.045 0.000 0.756 242 E HN 0.350 nan 8.360 nan 0.000 0.459 243 L N 0.227 121.323 121.223 -0.211 0.000 2.056 243 L HA -0.100 4.239 4.340 -0.001 0.000 0.207 243 L C 1.859 178.540 176.870 -0.316 0.000 1.078 243 L CA 1.557 56.228 54.840 -0.283 0.000 0.749 243 L CB -0.267 41.587 42.059 -0.341 0.000 0.901 243 L HN 0.198 nan 8.230 nan 0.000 0.433 244 L N -0.917 120.081 121.223 -0.375 0.000 2.083 244 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 244 L C 2.732 179.514 176.870 -0.147 0.000 1.083 244 L CA 1.145 55.813 54.840 -0.286 0.000 0.752 244 L CB -0.708 41.202 42.059 -0.248 0.000 0.899 244 L HN 0.422 nan 8.230 nan 0.000 0.433 245 Q N -0.298 119.435 119.800 -0.112 0.000 2.049 245 Q HA -0.119 4.220 4.340 -0.001 0.000 0.198 245 Q C 2.376 178.317 176.000 -0.098 0.000 0.971 245 Q CA 1.704 57.470 55.803 -0.063 0.000 0.833 245 Q CB -0.061 28.654 28.738 -0.039 0.000 0.896 245 Q HN 0.532 nan 8.270 nan 0.000 0.434 246 A N 0.021 122.768 122.820 -0.123 0.000 1.970 246 A HA -0.032 4.287 4.320 -0.001 0.000 0.216 246 A C 2.110 179.599 177.584 -0.157 0.000 1.170 246 A CA 0.707 52.669 52.037 -0.124 0.000 0.645 246 A CB -0.113 18.818 19.000 -0.116 0.000 0.816 246 A HN 0.188 nan 8.150 nan 0.000 0.447 247 V N 1.382 121.176 119.914 -0.200 0.000 3.217 247 V HA -0.002 4.117 4.120 -0.001 0.000 0.264 247 V C -1.519 174.431 176.094 -0.240 0.000 1.135 247 V CA 0.267 62.434 62.300 -0.221 0.000 1.142 247 V CB -1.249 30.422 31.823 -0.254 0.000 0.754 247 V HN 0.478 nan 8.190 nan 0.000 0.484 248 P HA 0.001 nan 4.420 nan 0.000 0.266 248 P C -0.759 176.283 177.300 -0.431 0.000 1.186 248 P CA 0.887 63.766 63.100 -0.369 0.000 0.767 248 P CB 0.825 32.248 31.700 -0.462 0.000 0.820 249 L N 1.086 122.142 121.223 -0.278 0.000 2.388 249 L HA 0.736 5.075 4.340 -0.001 0.000 0.264 249 L C 0.069 176.956 176.870 0.029 0.000 0.998 249 L CA -1.153 53.593 54.840 -0.157 0.000 0.817 249 L CB 2.223 44.178 42.059 -0.173 0.000 1.338 249 L HN 0.419 nan 8.230 nan 0.000 0.414 250 A N 0.447 123.341 122.820 0.122 0.000 2.340 250 A HA 0.501 4.820 4.320 -0.001 0.000 0.331 250 A C -1.057 176.608 177.584 0.136 0.000 1.140 250 A CA -0.471 51.649 52.037 0.139 0.000 0.801 250 A CB 1.226 20.267 19.000 0.069 0.000 1.234 250 A HN 0.672 nan 8.150 nan 0.000 0.469 251 D N 1.715 122.245 120.400 0.217 0.000 2.352 251 D HA 0.186 4.825 4.640 -0.001 0.000 0.245 251 D C 1.522 178.037 176.300 0.359 0.000 1.224 251 D CA 0.664 54.880 54.000 0.360 0.000 0.879 251 D CB 0.810 41.905 40.800 0.491 0.000 1.057 251 D HN 0.458 nan 8.370 nan 0.000 0.491 252 S N 3.878 119.787 115.700 0.348 0.000 2.359 252 S HA -0.256 4.214 4.470 -0.001 0.000 0.223 252 S C 1.973 176.779 174.600 0.344 0.000 1.039 252 S CA 0.612 58.986 58.200 0.289 0.000 1.042 252 S CB -0.730 62.631 63.200 0.269 0.000 0.915 252 S HN 0.573 nan 8.310 nan 0.000 0.439 253 F N 2.971 123.109 119.950 0.315 0.000 2.075 253 F HA 0.023 4.549 4.527 -0.001 0.000 0.297 253 F C 2.680 178.660 175.800 0.299 0.000 1.113 253 F CA 1.703 59.903 58.000 0.334 0.000 1.218 253 F CB -0.407 38.775 39.000 0.303 0.000 0.984 253 F HN 0.080 nan 8.300 nan 0.000 0.472 254 R N -0.372 120.354 120.500 0.376 0.000 2.152 254 R HA -0.186 4.154 4.340 -0.001 0.000 0.232 254 R C 2.177 178.524 176.300 0.078 0.000 1.117 254 R CA 1.841 58.068 56.100 0.212 0.000 0.981 254 R CB -1.170 29.348 30.300 0.363 0.000 0.870 254 R HN 0.591 nan 8.270 nan 0.000 0.451 255 H N -0.561 118.520 119.070 0.017 0.000 2.353 255 H HA -0.012 4.543 4.556 -0.001 0.000 0.300 255 H C 1.590 176.812 175.328 -0.177 0.000 1.090 255 H CA 2.168 58.188 56.048 -0.046 0.000 1.327 255 H CB -0.047 29.706 29.762 -0.015 0.000 1.383 255 H HN 0.203 nan 8.280 nan 0.000 0.508 256 L N -0.990 120.057 121.223 -0.293 0.000 2.179 256 L HA -0.047 4.293 4.340 -0.001 0.000 0.208 256 L C 0.237 176.553 176.870 -0.924 0.000 1.096 256 L CA 0.565 54.994 54.840 -0.684 0.000 0.779 256 L CB 0.156 41.715 42.059 -0.832 0.000 0.922 256 L HN 0.305 nan 8.230 nan 0.000 0.443 257 Y N -1.052 119.045 120.300 -0.338 0.000 2.511 257 Y HA 0.265 4.815 4.550 -0.001 0.000 0.356 257 Y C -1.681 174.077 175.900 -0.238 0.000 1.002 257 Y CA -2.589 55.304 58.100 -0.346 0.000 1.127 257 Y CB -0.168 37.928 38.460 -0.607 0.000 1.137 257 Y HN -0.069 nan 8.280 nan 0.000 0.652 258 P HA -0.122 nan 4.420 nan 0.000 0.219 258 P C -0.012 177.292 177.300 0.007 0.000 1.146 258 P CA 1.511 64.597 63.100 -0.023 0.000 0.808 258 P CB 0.459 32.126 31.700 -0.056 0.000 0.779 259 N N -1.753 116.951 118.700 0.007 0.000 2.200 259 N HA 0.072 4.811 4.740 -0.001 0.000 0.224 259 N C -0.543 174.965 175.510 -0.004 0.000 1.179 259 N CA -0.045 53.005 53.050 -0.001 0.000 0.877 259 N CB 0.297 38.780 38.487 -0.008 0.000 1.072 259 N HN -0.096 nan 8.380 nan 0.000 0.519 260 T N 3.556 118.128 114.554 0.030 0.000 2.727 260 T HA 0.194 4.543 4.350 -0.001 0.000 0.295 260 T C -2.260 172.414 174.700 -0.042 0.000 0.915 260 T CA -1.036 61.087 62.100 0.039 0.000 1.066 260 T CB 0.963 69.898 68.868 0.113 0.000 0.891 260 T HN 0.075 nan 8.240 nan 0.000 0.516 261 P HA 0.226 nan 4.420 nan 0.000 0.278 261 P C -0.546 176.489 177.300 -0.441 0.000 1.258 261 P CA -0.595 62.236 63.100 -0.448 0.000 0.811 261 P CB 0.363 31.579 31.700 -0.808 0.000 1.063 262 Y N -3.012 117.061 120.300 -0.379 0.000 4.177 262 Y HA -0.187 4.362 4.550 -0.001 0.000 0.227 262 Y C 0.546 175.627 175.900 -1.365 0.000 1.154 262 Y CA 0.457 58.082 58.100 -0.791 0.000 1.887 262 Y CB -2.887 35.432 38.460 -0.235 0.000 1.594 262 Y HN 0.511 nan 8.280 nan 0.000 0.668 263 A N 0.078 122.137 122.820 -1.268 0.000 2.341 263 A HA 0.728 5.047 4.320 -0.001 0.000 0.326 263 A C -0.608 176.412 177.584 -0.941 0.000 1.402 263 A CA -0.376 50.837 52.037 -1.374 0.000 0.957 263 A CB 0.157 18.437 19.000 -1.201 0.000 1.151 263 A HN 0.214 nan 8.150 nan 0.000 0.533 264 Y N 0.101 120.155 120.300 -0.410 0.000 2.630 264 Y HA 0.609 5.158 4.550 -0.001 0.000 0.337 264 Y C 1.339 176.858 175.900 -0.635 0.000 1.051 264 Y CA -0.571 57.231 58.100 -0.497 0.000 1.121 264 Y CB 1.916 40.028 38.460 -0.581 0.000 1.299 264 Y HN 0.580 nan 8.280 nan 0.000 0.498 265 T N -2.908 111.319 114.554 -0.544 0.000 3.058 265 T HA 0.332 4.681 4.350 -0.001 0.000 0.278 265 T C -0.742 173.572 174.700 -0.643 0.000 0.974 265 T CA -0.044 61.749 62.100 -0.512 0.000 0.893 265 T CB -0.291 68.425 68.868 -0.253 0.000 1.138 265 T HN 0.316 nan 8.240 nan 0.000 0.529 266 F N 1.394 120.637 119.950 -1.178 0.000 2.574 266 F HA 0.660 5.186 4.527 -0.001 0.000 0.313 266 F C -2.427 172.824 175.800 -0.915 0.000 1.130 266 F CA -1.769 55.619 58.000 -1.020 0.000 0.936 266 F CB 1.526 39.937 39.000 -0.982 0.000 1.219 266 F HN 0.115 nan 8.300 nan 0.000 0.445 267 W N 5.163 125.665 121.300 -1.331 0.000 3.042 267 W HA 0.245 4.905 4.660 -0.001 0.000 0.337 267 W C -0.266 175.477 176.519 -1.293 0.000 1.086 267 W CA -1.016 55.703 57.345 -1.042 0.000 1.236 267 W CB 1.723 30.918 29.460 -0.442 0.000 1.381 267 W HN 0.611 nan 8.180 nan 0.000 0.472 268 T N 1.618 115.663 114.554 -0.849 0.000 2.946 268 T HA -0.122 4.228 4.350 -0.001 0.000 0.312 268 T C 1.001 175.620 174.700 -0.134 0.000 1.066 268 T CA 0.921 62.796 62.100 -0.374 0.000 1.138 268 T CB 0.480 69.324 68.868 -0.039 0.000 1.014 268 T HN 0.283 nan 8.240 nan 0.000 0.544 269 Y N 2.978 123.276 120.300 -0.004 0.000 2.207 269 Y HA -0.001 4.548 4.550 -0.001 0.000 0.287 269 Y C 1.716 177.623 175.900 0.012 0.000 1.156 269 Y CA 1.015 59.127 58.100 0.019 0.000 1.182 269 Y CB -0.538 37.952 38.460 0.050 0.000 0.979 269 Y HN 0.602 nan 8.280 nan 0.000 0.521 270 M N -0.666 119.041 119.600 0.179 0.000 2.157 270 M HA 0.029 4.509 4.480 -0.001 0.000 0.304 270 M C 1.000 177.344 176.300 0.073 0.000 1.171 270 M CA 0.265 55.630 55.300 0.109 0.000 1.157 270 M CB 0.170 32.825 32.600 0.091 0.000 1.403 270 M HN 0.141 nan 8.290 nan 0.000 0.473 271 M N 0.117 119.750 119.600 0.054 0.000 2.811 271 M HA -0.306 4.174 4.480 -0.001 0.000 0.183 271 M C 0.180 176.496 176.300 0.027 0.000 0.618 271 M CA 0.360 55.683 55.300 0.038 0.000 0.633 271 M CB -1.875 30.750 32.600 0.041 0.000 2.305 271 M HN 0.883 nan 8.290 nan 0.000 0.472 272 N N -1.382 117.334 118.700 0.027 0.000 2.725 272 N HA -0.209 4.531 4.740 -0.001 0.000 0.249 272 N C 0.670 176.174 175.510 -0.010 0.000 1.103 272 N CA 1.048 54.102 53.050 0.006 0.000 0.707 272 N CB -0.661 37.824 38.487 -0.003 0.000 1.043 272 N HN 0.750 nan 8.380 nan 0.000 0.553 273 A N 0.033 122.857 122.820 0.007 0.000 1.933 273 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 273 A C 2.171 179.739 177.584 -0.027 0.000 1.175 273 A CA 1.955 54.007 52.037 0.024 0.000 0.628 273 A CB -0.321 18.711 19.000 0.053 0.000 0.814 273 A HN 0.524 nan 8.150 nan 0.000 0.444 274 R N -0.507 119.880 120.500 -0.189 0.000 2.092 274 R HA -0.093 4.246 4.340 -0.001 0.000 0.231 274 R C 2.433 178.448 176.300 -0.475 0.000 1.119 274 R CA 1.653 57.340 56.100 -0.688 0.000 0.970 274 R CB -0.296 29.601 30.300 -0.671 0.000 0.864 274 R HN 0.496 nan 8.270 nan 0.000 0.440 275 S N 0.087 115.644 115.700 -0.237 0.000 2.406 275 S HA -0.034 4.435 4.470 -0.001 0.000 0.228 275 S C 1.406 175.941 174.600 -0.108 0.000 1.020 275 S CA 0.861 58.966 58.200 -0.158 0.000 0.965 275 S CB 0.049 63.190 63.200 -0.098 0.000 0.798 275 S HN 0.283 nan 8.310 nan 0.000 0.488 276 K N 1.031 121.385 120.400 -0.076 0.000 2.444 276 K HA 0.126 4.445 4.320 -0.001 0.000 0.193 276 K C 0.509 177.112 176.600 0.006 0.000 1.024 276 K CA 0.207 56.473 56.287 -0.034 0.000 1.077 276 K CB -0.330 32.161 32.500 -0.015 0.000 0.833 276 K HN 0.430 nan 8.250 nan 0.000 0.517 277 N N 0.944 119.662 118.700 0.031 0.000 2.738 277 N HA -0.149 4.590 4.740 -0.001 0.000 0.249 277 N C -1.228 174.494 175.510 0.354 0.000 1.047 277 N CA 0.271 53.477 53.050 0.259 0.000 0.707 277 N CB -1.393 37.240 38.487 0.244 0.000 0.937 277 N HN -0.109 nan 8.380 nan 0.000 0.545 278 V N 0.566 120.639 119.914 0.265 0.000 2.218 278 V HA 0.674 4.793 4.120 -0.001 0.000 0.261 278 V C 1.312 177.391 176.094 -0.024 0.000 1.142 278 V CA 0.241 62.576 62.300 0.058 0.000 0.965 278 V CB 0.623 32.457 31.823 0.019 0.000 1.190 278 V HN 0.456 nan 8.190 nan 0.000 0.478 279 G N 1.987 110.493 108.800 -0.490 0.000 3.042 279 G HA2 0.745 4.704 3.960 -0.001 0.000 0.278 279 G HA3 0.745 4.704 3.960 -0.001 0.000 0.278 279 G C -2.112 172.125 174.900 -1.105 0.000 1.371 279 G CA -0.648 43.970 45.100 -0.804 0.000 1.009 279 G HN 0.383 nan 8.290 nan 0.000 0.523 280 W N -0.984 119.792 121.300 -0.874 0.000 3.138 280 W HA 0.625 5.284 4.660 -0.001 0.000 0.331 280 W C -0.073 176.252 176.519 -0.325 0.000 1.166 280 W CA -1.079 55.969 57.345 -0.494 0.000 1.212 280 W CB 1.792 31.138 29.460 -0.191 0.000 1.399 280 W HN 0.448 nan 8.180 nan 0.000 0.514 281 R N 2.708 123.227 120.500 0.031 0.000 2.205 281 R HA 0.450 4.789 4.340 -0.001 0.000 0.342 281 R C 0.044 176.243 176.300 -0.167 0.000 1.058 281 R CA -0.029 55.978 56.100 -0.155 0.000 0.904 281 R CB 0.154 30.310 30.300 -0.240 0.000 1.089 281 R HN 0.791 nan 8.270 nan 0.000 0.471 282 L N 2.404 123.534 121.223 -0.155 0.000 2.781 282 L HA 0.314 4.653 4.340 -0.001 0.000 0.245 282 L C -0.492 176.398 176.870 0.034 0.000 1.118 282 L CA 0.029 54.874 54.840 0.009 0.000 0.918 282 L CB 0.648 42.710 42.059 0.006 0.000 1.246 282 L HN 0.551 nan 8.230 nan 0.000 0.526 283 D N -0.839 119.440 120.400 -0.202 0.000 2.256 283 D HA 0.543 5.182 4.640 -0.001 0.000 0.246 283 D C -1.224 174.892 176.300 -0.305 0.000 1.042 283 D CA -0.061 53.883 54.000 -0.094 0.000 0.841 283 D CB 1.586 42.337 40.800 -0.081 0.000 1.223 283 D HN -0.166 nan 8.370 nan 0.000 0.470 284 Y N 0.504 120.759 120.300 -0.074 0.000 2.588 284 Y HA 0.559 5.109 4.550 -0.001 0.000 0.343 284 Y C -1.032 174.750 175.900 -0.197 0.000 1.065 284 Y CA -1.087 57.017 58.100 0.007 0.000 1.038 284 Y CB 1.354 39.936 38.460 0.203 0.000 1.297 284 Y HN 0.272 nan 8.280 nan 0.000 0.467 285 F N 2.714 122.873 119.950 0.348 0.000 2.427 285 F HA 0.571 5.097 4.527 -0.001 0.000 0.348 285 F C -0.793 175.149 175.800 0.237 0.000 1.125 285 F CA -0.694 57.453 58.000 0.246 0.000 0.989 285 F CB 1.036 40.144 39.000 0.180 0.000 1.165 285 F HN 0.076 nan 8.300 nan 0.000 0.442 286 L N 5.234 126.652 121.223 0.325 0.000 2.322 286 L HA 0.655 4.994 4.340 -0.001 0.000 0.281 286 L C -0.729 176.217 176.870 0.128 0.000 1.014 286 L CA -0.711 54.239 54.840 0.185 0.000 0.815 286 L CB 1.767 43.854 42.059 0.047 0.000 1.247 286 L HN 0.474 nan 8.230 nan 0.000 0.421 287 L N 1.306 122.578 121.223 0.082 0.000 2.370 287 L HA 0.458 4.797 4.340 -0.001 0.000 0.266 287 L C 0.134 177.008 176.870 0.006 0.000 1.002 287 L CA -0.635 54.230 54.840 0.041 0.000 0.818 287 L CB 2.277 44.347 42.059 0.018 0.000 1.325 287 L HN 0.541 nan 8.230 nan 0.000 0.418 288 S N -0.273 115.414 115.700 -0.022 0.000 2.563 288 S HA 0.004 4.473 4.470 -0.001 0.000 0.284 288 S C 1.188 175.797 174.600 0.016 0.000 1.331 288 S CA -0.135 58.028 58.200 -0.063 0.000 1.047 288 S CB 0.266 63.432 63.200 -0.057 0.000 0.859 288 S HN 0.587 nan 8.310 nan 0.000 0.514 289 H N 1.231 120.257 119.070 -0.072 0.000 2.422 289 H HA -0.095 4.460 4.556 -0.001 0.000 0.298 289 H C 2.266 177.551 175.328 -0.072 0.000 1.098 289 H CA 1.180 57.180 56.048 -0.080 0.000 1.315 289 H CB 0.041 29.766 29.762 -0.062 0.000 1.382 289 H HN 0.662 nan 8.280 nan 0.000 0.523 290 S N 0.676 116.410 115.700 0.057 0.000 2.507 290 S HA -0.050 4.419 4.470 -0.001 0.000 0.235 290 S C 1.748 176.344 174.600 -0.007 0.000 0.988 290 S CA 0.573 58.783 58.200 0.017 0.000 0.944 290 S CB -0.210 62.992 63.200 0.005 0.000 0.762 290 S HN 0.343 nan 8.310 nan 0.000 0.526 291 L N 0.318 121.529 121.223 -0.019 0.000 2.567 291 L HA 0.303 4.642 4.340 -0.001 0.000 0.225 291 L C 1.936 178.764 176.870 -0.070 0.000 1.119 291 L CA 0.057 54.867 54.840 -0.050 0.000 0.871 291 L CB -0.347 41.671 42.059 -0.069 0.000 1.036 291 L HN 0.279 nan 8.230 nan 0.000 0.459 292 L N 0.504 121.681 121.223 -0.077 0.000 2.127 292 L HA -0.166 4.173 4.340 -0.001 0.000 0.211 292 L C -0.238 176.587 176.870 -0.075 0.000 1.089 292 L CA 1.325 56.088 54.840 -0.129 0.000 0.757 292 L CB -1.560 40.368 42.059 -0.218 0.000 0.899 292 L HN 0.273 nan 8.230 nan 0.000 0.434 293 P HA -0.111 nan 4.420 nan 0.000 0.222 293 P C 1.028 178.307 177.300 -0.035 0.000 1.147 293 P CA 1.255 64.337 63.100 -0.030 0.000 0.790 293 P CB 0.072 31.759 31.700 -0.022 0.000 0.780 294 A N -1.249 121.542 122.820 -0.049 0.000 2.275 294 A HA 0.123 4.443 4.320 -0.001 0.000 0.212 294 A C 0.772 178.321 177.584 -0.059 0.000 1.201 294 A CA -0.152 51.851 52.037 -0.057 0.000 0.843 294 A CB -0.837 18.115 19.000 -0.080 0.000 0.873 294 A HN 0.144 nan 8.150 nan 0.000 0.492 295 L N 0.222 121.413 121.223 -0.054 0.000 2.418 295 L HA 0.190 4.529 4.340 -0.001 0.000 0.274 295 L C 0.739 177.602 176.870 -0.011 0.000 1.135 295 L CA 0.095 54.912 54.840 -0.039 0.000 0.870 295 L CB 0.472 42.508 42.059 -0.039 0.000 1.154 295 L HN 0.339 nan 8.230 nan 0.000 0.462 296 C N 2.890 122.196 119.300 0.011 0.000 2.543 296 C HA 0.385 4.844 4.460 -0.001 0.000 0.289 296 C C 0.566 175.577 174.990 0.036 0.000 1.368 296 C CA -0.065 58.958 59.018 0.009 0.000 1.778 296 C CB -0.378 27.361 27.740 -0.003 0.000 2.155 296 C HN 0.933 nan 8.230 nan 0.000 0.529 297 D N -1.536 118.936 120.400 0.119 0.000 2.671 297 D HA 0.352 4.992 4.640 -0.001 0.000 0.273 297 D C -1.597 174.849 176.300 0.243 0.000 1.264 297 D CA 0.086 54.200 54.000 0.190 0.000 0.788 297 D CB 1.804 42.738 40.800 0.223 0.000 1.324 297 D HN 0.037 nan 8.370 nan 0.000 0.424 298 S N 1.003 116.908 115.700 0.342 0.000 2.776 298 S HA 0.532 5.001 4.470 -0.001 0.000 0.284 298 S C -1.320 173.614 174.600 0.557 0.000 1.160 298 S CA -0.780 57.653 58.200 0.388 0.000 1.051 298 S CB 0.372 63.846 63.200 0.456 0.000 1.037 298 S HN 0.234 nan 8.310 nan 0.000 0.485 299 K N 3.596 124.255 120.400 0.433 0.000 2.156 299 K HA 0.591 4.910 4.320 -0.001 0.000 0.250 299 K C -0.607 176.159 176.600 0.276 0.000 0.955 299 K CA -0.642 55.877 56.287 0.388 0.000 0.855 299 K CB 1.374 34.067 32.500 0.322 0.000 1.101 299 K HN 0.633 nan 8.250 nan 0.000 0.434 300 I N 2.655 123.349 120.570 0.207 0.000 2.389 300 I HA 0.257 4.426 4.170 -0.001 0.000 0.288 300 I C 0.238 176.428 176.117 0.123 0.000 0.999 300 I CA -0.946 60.397 61.300 0.072 0.000 1.129 300 I CB 1.329 39.287 38.000 -0.070 0.000 1.288 300 I HN 0.111 nan 8.210 nan 0.000 0.444 301 R N 4.533 125.061 120.500 0.046 0.000 3.657 301 R HA 0.198 4.538 4.340 -0.001 0.000 0.220 301 R C 0.954 177.259 176.300 0.008 0.000 1.548 301 R CA -0.159 55.969 56.100 0.047 0.000 1.465 301 R CB -0.003 30.300 30.300 0.005 0.000 1.330 301 R HN 0.624 nan 8.270 nan 0.000 0.707 302 S N 1.079 116.851 115.700 0.120 0.000 2.402 302 S HA -0.172 4.297 4.470 -0.001 0.000 0.233 302 S C 1.268 175.883 174.600 0.024 0.000 1.030 302 S CA 1.315 59.619 58.200 0.172 0.000 1.003 302 S CB 0.091 63.433 63.200 0.237 0.000 0.813 302 S HN 0.461 nan 8.310 nan 0.000 0.477 303 K N 1.219 121.626 120.400 0.011 0.000 2.444 303 K HA 0.294 4.613 4.320 -0.001 0.000 0.193 303 K C 0.425 177.010 176.600 -0.026 0.000 1.024 303 K CA 0.116 56.399 56.287 -0.007 0.000 1.077 303 K CB 0.106 32.632 32.500 0.044 0.000 0.833 303 K HN 0.293 nan 8.250 nan 0.000 0.517 304 A N 2.006 124.734 122.820 -0.154 0.000 2.396 304 A HA 0.277 4.596 4.320 -0.001 0.000 0.279 304 A C 0.016 177.544 177.584 -0.094 0.000 1.165 304 A CA -0.257 51.561 52.037 -0.364 0.000 0.824 304 A CB -0.060 18.155 19.000 -1.308 0.000 1.100 304 A HN 0.163 nan 8.150 nan 0.000 0.516 305 L N 1.833 123.111 121.223 0.092 0.000 2.448 305 L HA 0.740 5.079 4.340 -0.001 0.000 0.258 305 L C 1.449 178.550 176.870 0.386 0.000 1.104 305 L CA 0.323 55.286 54.840 0.205 0.000 0.800 305 L CB 1.109 43.246 42.059 0.129 0.000 1.241 305 L HN 0.964 nan 8.230 nan 0.000 0.472 306 G N -0.602 108.413 108.800 0.358 0.000 2.551 306 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.186 306 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.186 306 G C -0.058 175.064 174.900 0.370 0.000 1.002 306 G CA 0.199 45.498 45.100 0.333 0.000 0.723 306 G HN 0.749 nan 8.290 nan 0.000 0.481 307 S N -0.580 115.374 115.700 0.422 0.000 2.727 307 S HA 0.502 4.972 4.470 -0.001 0.000 0.278 307 S C -0.105 174.662 174.600 0.278 0.000 1.186 307 S CA 0.825 59.243 58.200 0.364 0.000 0.836 307 S CB 1.077 64.415 63.200 0.229 0.000 1.186 307 S HN 0.297 nan 8.310 nan 0.000 0.499 308 D N -0.051 120.366 120.400 0.028 0.000 2.349 308 D HA 0.128 4.767 4.640 -0.001 0.000 0.215 308 D C 0.381 176.798 176.300 0.195 0.000 1.016 308 D CA 0.654 54.499 54.000 -0.259 0.000 0.870 308 D CB -0.381 40.040 40.800 -0.631 0.000 0.917 308 D HN 0.513 nan 8.370 nan 0.000 0.524 309 H N -0.457 118.779 119.070 0.277 0.000 2.616 309 H HA 0.462 5.017 4.556 -0.001 0.000 0.353 309 H C 0.055 175.634 175.328 0.420 0.000 1.170 309 H CA -1.018 55.220 56.048 0.315 0.000 1.212 309 H CB 2.187 32.084 29.762 0.225 0.000 1.653 309 H HN 0.179 nan 8.280 nan 0.000 0.537 310 C N 1.333 120.829 119.300 0.327 0.000 2.470 310 C HA 0.623 5.082 4.460 -0.001 0.000 0.341 310 C C -2.544 172.161 174.990 -0.475 0.000 1.190 310 C CA -2.388 56.600 59.018 -0.050 0.000 1.904 310 C CB 1.821 29.638 27.740 0.127 0.000 2.354 310 C HN 0.481 nan 8.230 nan 0.000 0.509 311 P HA 0.539 nan 4.420 nan 0.000 0.274 311 P C -0.680 176.429 177.300 -0.318 0.000 1.256 311 P CA -0.241 62.307 63.100 -0.920 0.000 0.795 311 P CB 0.404 31.333 31.700 -1.286 0.000 1.038 312 I N -3.624 116.902 120.570 -0.074 0.000 2.828 312 I HA 0.731 4.900 4.170 -0.001 0.000 0.302 312 I C -0.955 175.404 176.117 0.403 0.000 1.101 312 I CA -0.627 60.758 61.300 0.140 0.000 1.031 312 I CB 2.567 40.618 38.000 0.086 0.000 1.231 312 I HN 0.036 nan 8.210 nan 0.000 0.427 313 T N 5.225 120.029 114.554 0.416 0.000 2.916 313 T HA 0.624 4.973 4.350 -0.001 0.000 0.298 313 T C -1.135 173.509 174.700 -0.094 0.000 1.031 313 T CA -0.393 61.819 62.100 0.187 0.000 0.993 313 T CB 1.913 70.830 68.868 0.082 0.000 1.045 313 T HN 0.567 nan 8.240 nan 0.000 0.454 314 L N 3.312 124.199 121.223 -0.560 0.000 2.346 314 L HA 0.722 5.061 4.340 -0.001 0.000 0.274 314 L C -1.880 174.703 176.870 -0.477 0.000 1.007 314 L CA -0.599 53.839 54.840 -0.671 0.000 0.818 314 L CB 1.230 42.445 42.059 -1.406 0.000 1.284 314 L HN 0.627 nan 8.230 nan 0.000 0.424 315 Y N 5.085 125.275 120.300 -0.183 0.000 2.341 315 Y HA 0.683 5.232 4.550 -0.001 0.000 0.338 315 Y C -0.661 175.150 175.900 -0.147 0.000 0.965 315 Y CA -0.459 57.564 58.100 -0.129 0.000 1.108 315 Y CB 1.708 40.132 38.460 -0.060 0.000 1.180 315 Y HN 0.397 nan 8.280 nan 0.000 0.458 316 L N 2.836 124.045 121.223 -0.022 0.000 2.381 316 L HA 0.810 5.150 4.340 -0.001 0.000 0.268 316 L C -0.515 176.320 176.870 -0.058 0.000 0.997 316 L CA -1.290 53.496 54.840 -0.090 0.000 0.818 316 L CB 2.203 44.126 42.059 -0.226 0.000 1.310 316 L HN 0.679 nan 8.230 nan 0.000 0.416 317 A N 4.410 127.197 122.820 -0.054 0.000 2.540 317 A HA 0.701 5.020 4.320 -0.001 0.000 0.340 317 A C -0.549 177.006 177.584 -0.047 0.000 1.424 317 A CA -0.246 51.769 52.037 -0.036 0.000 0.940 317 A CB 0.054 19.038 19.000 -0.026 0.000 1.149 317 A HN 0.613 nan 8.150 nan 0.000 0.505 318 L N 0.000 121.193 121.223 -0.049 0.000 2.949 318 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 318 L CA 0.000 54.819 54.840 -0.034 0.000 0.813 318 L CB 0.000 42.024 42.059 -0.058 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502