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 2z2m_1_A DATA FIRST_RESID 74 DATA SEQUENCE AKRGTIYDRN GVPIAEDATS YNVYAVIDEN YKSATGKILY VEKTQFNKVA DATA SEQUENCE EVFHKYLDME ESYVREQLSQ PNLKQVSFGA KGNGITYANM MSIKKELEAA DATA SEQUENCE EVKGIDFTTS PNRSYPNGQF ASSFIGLAQL HENEDGSKSL LGTSGMESSL DATA SEQUENCE NSILAGTDG 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 74 A HA 0.000 nan 4.320 nan 0.000 0.244 74 A C 0.000 177.572 177.584 -0.020 0.000 1.274 74 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 74 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 75 K N 1.872 122.259 120.400 -0.022 0.000 2.258 75 K HA 0.330 4.650 4.320 0.000 0.000 0.284 75 K C 0.167 176.747 176.600 -0.034 0.000 1.051 75 K CA -0.472 55.797 56.287 -0.031 0.000 0.923 75 K CB 0.564 33.046 32.500 -0.029 0.000 1.046 75 K HN 0.741 nan 8.250 nan 0.000 0.474 76 R N 2.989 123.462 120.500 -0.045 0.000 2.442 76 R HA 0.099 4.439 4.340 0.000 0.000 0.291 76 R C 0.103 176.363 176.300 -0.067 0.000 1.069 76 R CA -0.059 56.010 56.100 -0.051 0.000 1.022 76 R CB 0.528 30.793 30.300 -0.058 0.000 0.976 76 R HN 0.852 nan 8.270 nan 0.000 0.443 77 G N 2.450 111.217 108.800 -0.056 0.000 2.562 77 G HA2 -0.036 3.924 3.960 0.000 0.000 0.233 77 G HA3 -0.036 3.924 3.960 0.000 0.000 0.233 77 G C -0.524 174.299 174.900 -0.129 0.000 1.266 77 G CA -0.270 44.793 45.100 -0.062 0.000 0.852 77 G HN 0.602 nan 8.290 nan 0.000 0.581 78 T N 1.277 115.715 114.554 -0.193 0.000 2.856 78 T HA 0.319 4.669 4.350 0.000 0.000 0.292 78 T C 0.619 175.052 174.700 -0.446 0.000 0.980 78 T CA 0.035 61.880 62.100 -0.425 0.000 1.091 78 T CB 0.935 69.355 68.868 -0.748 0.000 0.936 78 T HN 0.284 nan 8.240 nan 0.000 0.503 79 I N 3.753 124.096 120.570 -0.379 0.000 2.337 79 I HA 0.277 4.447 4.170 0.000 0.000 0.291 79 I C -0.567 175.380 176.117 -0.284 0.000 1.046 79 I CA -0.411 60.755 61.300 -0.222 0.000 1.324 79 I CB 0.255 38.198 38.000 -0.094 0.000 1.409 79 I HN 0.569 nan 8.210 nan 0.000 0.494 80 Y N 4.189 124.492 120.300 0.006 0.000 2.568 80 Y HA 0.295 4.845 4.550 -0.000 0.000 0.327 80 Y C 0.462 176.392 175.900 0.050 0.000 1.163 80 Y CA -0.978 57.127 58.100 0.009 0.000 1.219 80 Y CB 0.794 39.256 38.460 0.003 0.000 1.308 80 Y HN 0.562 nan 8.280 nan 0.000 0.503 81 D N -0.053 120.499 120.400 0.252 0.000 2.451 81 D HA 0.105 4.745 4.640 0.000 0.000 0.259 81 D C 0.976 177.367 176.300 0.152 0.000 1.201 81 D CA -0.548 53.573 54.000 0.202 0.000 1.028 81 D CB 0.529 41.449 40.800 0.200 0.000 1.095 81 D HN 0.682 nan 8.370 nan 0.000 0.539 82 R N -0.311 120.259 120.500 0.117 0.000 2.139 82 R HA -0.111 4.229 4.340 0.000 0.000 0.243 82 R C 0.177 176.498 176.300 0.036 0.000 1.145 82 R CA 1.086 57.230 56.100 0.073 0.000 0.976 82 R CB -0.680 29.659 30.300 0.063 0.000 0.866 82 R HN 0.243 nan 8.270 nan 0.000 0.449 83 N N 0.316 119.036 118.700 0.035 0.000 2.538 83 N HA 0.143 4.883 4.740 0.000 0.000 0.291 83 N C 0.158 175.646 175.510 -0.036 0.000 1.323 83 N CA 0.566 53.614 53.050 -0.004 0.000 0.934 83 N CB 1.312 39.805 38.487 0.009 0.000 1.255 83 N HN 0.536 nan 8.380 nan 0.000 0.509 84 G N -0.371 108.379 108.800 -0.084 0.000 2.196 84 G HA2 -0.318 3.642 3.960 0.000 0.000 0.268 84 G HA3 -0.318 3.642 3.960 0.000 0.000 0.268 84 G C 0.246 175.157 174.900 0.020 0.000 0.975 84 G CA 0.402 45.356 45.100 -0.244 0.000 0.648 84 G HN 0.291 nan 8.290 nan 0.000 0.538 85 V N 3.290 123.266 119.914 0.102 0.000 2.485 85 V HA 0.318 4.438 4.120 0.000 0.000 0.287 85 V C -1.057 175.158 176.094 0.203 0.000 1.022 85 V CA -0.692 61.680 62.300 0.121 0.000 1.067 85 V CB 0.888 32.748 31.823 0.061 0.000 0.967 85 V HN 0.286 nan 8.190 nan 0.000 0.479 86 P HA 0.330 nan 4.420 nan 0.000 0.280 86 P C 0.354 177.569 177.300 -0.141 0.000 1.244 86 P CA -0.038 63.062 63.100 0.001 0.000 0.784 86 P CB 1.549 33.219 31.700 -0.050 0.000 0.913 87 I N 1.464 121.923 120.570 -0.187 0.000 3.194 87 I HA 0.206 4.376 4.170 0.000 0.000 0.271 87 I C 0.920 176.940 176.117 -0.162 0.000 1.150 87 I CA 0.366 61.553 61.300 -0.188 0.000 1.440 87 I CB 0.144 38.114 38.000 -0.050 0.000 1.276 87 I HN 0.287 nan 8.210 nan 0.000 0.457 88 A N 2.081 124.756 122.820 -0.241 0.000 2.332 88 A HA 0.646 4.966 4.320 0.000 0.000 0.300 88 A C -0.692 176.644 177.584 -0.414 0.000 1.153 88 A CA -0.346 51.436 52.037 -0.425 0.000 0.764 88 A CB 0.489 19.307 19.000 -0.303 0.000 1.174 88 A HN 0.332 nan 8.150 nan 0.000 0.467 89 E N 1.791 121.738 120.200 -0.423 0.000 2.393 89 E HA 0.551 4.901 4.350 0.000 0.000 0.273 89 E C -1.630 174.813 176.600 -0.261 0.000 0.918 89 E CA -1.012 55.200 56.400 -0.313 0.000 0.773 89 E CB 1.370 30.917 29.700 -0.256 0.000 1.275 89 E HN 0.324 nan 8.360 nan 0.000 0.451 90 D N 0.343 120.629 120.400 -0.190 0.000 2.345 90 D HA 0.555 5.195 4.640 0.000 0.000 0.247 90 D C -0.591 175.634 176.300 -0.125 0.000 1.108 90 D CA 0.184 54.096 54.000 -0.146 0.000 0.894 90 D CB 1.604 42.337 40.800 -0.111 0.000 1.203 90 D HN 0.630 nan 8.370 nan 0.000 0.430 91 A N 1.218 123.970 122.820 -0.114 0.000 2.535 91 A HA 0.778 5.098 4.320 0.000 0.000 0.296 91 A C -0.886 176.632 177.584 -0.111 0.000 1.248 91 A CA -0.626 51.351 52.037 -0.099 0.000 0.686 91 A CB 1.411 20.360 19.000 -0.085 0.000 1.315 91 A HN 0.356 nan 8.150 nan 0.000 0.460 92 T N 1.652 116.130 114.554 -0.128 0.000 2.809 92 T HA 0.617 4.967 4.350 0.000 0.000 0.284 92 T C -0.062 174.426 174.700 -0.354 0.000 0.992 92 T CA 0.005 61.959 62.100 -0.244 0.000 0.957 92 T CB 1.062 69.775 68.868 -0.258 0.000 0.942 92 T HN 1.127 nan 8.240 nan 0.000 0.439 93 S N 2.494 117.969 115.700 -0.375 0.000 2.718 93 S HA 0.806 5.276 4.470 0.000 0.000 0.300 93 S C -1.333 172.950 174.600 -0.528 0.000 1.117 93 S CA -0.794 57.224 58.200 -0.303 0.000 1.002 93 S CB 0.886 64.043 63.200 -0.072 0.000 1.092 93 S HN 0.565 nan 8.310 nan 0.000 0.542 94 Y N 0.156 120.505 120.300 0.081 0.000 2.446 94 Y HA 0.503 5.053 4.550 0.000 0.000 0.345 94 Y C -0.054 175.979 175.900 0.222 0.000 0.984 94 Y CA -1.065 57.123 58.100 0.146 0.000 1.058 94 Y CB 1.766 40.264 38.460 0.064 0.000 1.220 94 Y HN 0.629 nan 8.280 nan 0.000 0.455 95 N N 1.808 120.749 118.700 0.400 0.000 2.417 95 N HA 0.297 5.037 4.740 0.000 0.000 0.274 95 N C -1.135 174.579 175.510 0.340 0.000 0.987 95 N CA -0.505 52.727 53.050 0.303 0.000 0.912 95 N CB 2.776 41.368 38.487 0.176 0.000 1.177 95 N HN 0.410 nan 8.380 nan 0.000 0.490 96 V N 3.609 123.639 119.914 0.193 0.000 2.732 96 V HA 0.401 4.521 4.120 0.000 0.000 0.297 96 V C -0.951 175.264 176.094 0.202 0.000 1.060 96 V CA 0.121 62.343 62.300 -0.130 0.000 1.038 96 V CB 0.033 31.652 31.823 -0.339 0.000 1.003 96 V HN 0.682 nan 8.190 nan 0.000 0.481 97 Y N 3.558 123.818 120.300 -0.065 0.000 2.655 97 Y HA 0.891 5.441 4.550 0.000 0.000 0.336 97 Y C -0.674 175.284 175.900 0.097 0.000 1.154 97 Y CA -1.172 56.964 58.100 0.061 0.000 1.055 97 Y CB 1.411 39.849 38.460 -0.036 0.000 1.295 97 Y HN 0.764 nan 8.280 nan 0.000 0.465 98 A N 1.259 124.136 122.820 0.095 0.000 2.398 98 A HA 0.700 5.020 4.320 0.000 0.000 0.301 98 A C -1.798 175.778 177.584 -0.014 0.000 1.041 98 A CA -0.838 51.202 52.037 0.004 0.000 0.711 98 A CB 1.241 20.357 19.000 0.193 0.000 1.240 98 A HN 0.737 nan 8.150 nan 0.000 0.420 99 V N 3.950 123.832 119.914 -0.055 0.000 2.432 99 V HA 0.232 4.352 4.120 0.000 0.000 0.271 99 V C 0.927 177.068 176.094 0.078 0.000 1.046 99 V CA 0.338 62.623 62.300 -0.024 0.000 0.945 99 V CB 0.572 32.322 31.823 -0.123 0.000 0.992 99 V HN 0.833 nan 8.190 nan 0.000 0.471 100 I N 0.048 120.658 120.570 0.068 0.000 4.082 100 I HA 0.378 4.548 4.170 0.000 0.000 0.337 100 I C 0.630 176.772 176.117 0.041 0.000 1.352 100 I CA -0.245 61.131 61.300 0.127 0.000 1.097 100 I CB 0.402 38.474 38.000 0.120 0.000 1.048 100 I HN 0.488 nan 8.210 nan 0.000 0.393 101 D N 3.222 123.625 120.400 0.005 0.000 2.412 101 D HA -0.048 4.592 4.640 0.000 0.000 0.257 101 D C 1.020 177.182 176.300 -0.230 0.000 1.217 101 D CA 0.520 54.486 54.000 -0.055 0.000 0.897 101 D CB 0.802 41.607 40.800 0.009 0.000 1.132 101 D HN 0.345 nan 8.370 nan 0.000 0.493 102 E N 2.724 122.672 120.200 -0.420 0.000 2.418 102 E HA -0.105 4.245 4.350 0.000 0.000 0.197 102 E C 0.662 176.942 176.600 -0.534 0.000 1.026 102 E CA 0.324 56.183 56.400 -0.902 0.000 0.862 102 E CB 0.141 29.521 29.700 -0.532 0.000 0.799 102 E HN 0.467 nan 8.360 nan 0.000 0.518 103 N N 0.141 118.732 118.700 -0.183 0.000 2.388 103 N HA -0.071 4.669 4.740 0.000 0.000 0.176 103 N C -0.004 175.562 175.510 0.094 0.000 1.062 103 N CA 0.118 53.155 53.050 -0.021 0.000 0.895 103 N CB 0.044 38.528 38.487 -0.005 0.000 1.018 103 N HN 0.149 nan 8.380 nan 0.000 0.456 104 Y N 3.109 123.427 120.300 0.031 0.000 2.683 104 Y HA 0.025 4.575 4.550 0.000 0.000 0.355 104 Y C 0.052 176.067 175.900 0.192 0.000 1.199 104 Y CA 0.349 58.512 58.100 0.104 0.000 1.654 104 Y CB -0.521 38.003 38.460 0.107 0.000 1.361 104 Y HN -0.192 nan 8.280 nan 0.000 0.493 105 K N 2.214 122.555 120.400 -0.100 0.000 2.346 105 K HA 0.508 4.828 4.320 0.000 0.000 0.238 105 K C 0.029 176.504 176.600 -0.208 0.000 1.039 105 K CA -0.870 55.377 56.287 -0.066 0.000 0.861 105 K CB 1.497 34.020 32.500 0.040 0.000 1.278 105 K HN 0.510 nan 8.250 nan 0.000 0.460 106 S N -0.179 115.446 115.700 -0.125 0.000 2.598 106 S HA 0.272 4.742 4.470 0.000 0.000 0.267 106 S C 1.281 175.834 174.600 -0.079 0.000 1.189 106 S CA 0.008 58.139 58.200 -0.116 0.000 1.010 106 S CB 0.702 63.861 63.200 -0.070 0.000 1.084 106 S HN 0.660 nan 8.310 nan 0.000 0.541 107 A N 0.654 123.440 122.820 -0.057 0.000 1.873 107 A HA 0.015 4.335 4.320 0.000 0.000 0.215 107 A C 2.257 179.825 177.584 -0.026 0.000 1.186 107 A CA 2.010 54.025 52.037 -0.037 0.000 0.616 107 A CB -2.034 16.950 19.000 -0.026 0.000 0.823 107 A HN 0.883 nan 8.150 nan 0.000 0.442 108 T N -1.071 113.468 114.554 -0.024 0.000 2.929 108 T HA 0.237 4.587 4.350 0.000 0.000 0.271 108 T C 1.525 176.216 174.700 -0.014 0.000 1.085 108 T CA 1.661 63.751 62.100 -0.017 0.000 1.125 108 T CB -0.284 68.574 68.868 -0.017 0.000 0.874 108 T HN 1.571 nan 8.240 nan 0.000 0.494 109 G N 1.091 109.880 108.800 -0.018 0.000 2.179 109 G HA2 -0.208 3.752 3.960 0.000 0.000 0.220 109 G HA3 -0.208 3.752 3.960 0.000 0.000 0.220 109 G C 0.072 174.973 174.900 0.001 0.000 0.990 109 G CA -0.259 44.838 45.100 -0.005 0.000 0.646 109 G HN 0.482 nan 8.290 nan 0.000 0.517 110 K N 0.102 120.492 120.400 -0.017 0.000 2.319 110 K HA 0.430 4.750 4.320 0.000 0.000 0.265 110 K C 0.824 177.399 176.600 -0.041 0.000 1.000 110 K CA -0.307 55.962 56.287 -0.029 0.000 0.943 110 K CB 0.752 33.230 32.500 -0.037 0.000 0.950 110 K HN 0.272 nan 8.250 nan 0.000 0.485 111 I N 3.359 123.867 120.570 -0.104 0.000 2.587 111 I HA -0.093 4.077 4.170 0.000 0.000 0.284 111 I C 0.813 176.812 176.117 -0.195 0.000 1.134 111 I CA 0.475 61.616 61.300 -0.266 0.000 1.410 111 I CB 0.178 37.855 38.000 -0.539 0.000 1.392 111 I HN 0.417 nan 8.210 nan 0.000 0.545 112 L N 7.844 129.040 121.223 -0.045 0.000 3.014 112 L HA 0.233 4.573 4.340 0.000 0.000 0.263 112 L C -0.472 176.543 176.870 0.242 0.000 1.207 112 L CA -0.408 54.499 54.840 0.111 0.000 1.017 112 L CB -0.249 41.925 42.059 0.191 0.000 1.360 112 L HN 0.597 nan 8.230 nan 0.000 0.560 113 Y N -3.145 117.242 120.300 0.144 0.000 2.630 113 Y HA 0.696 5.246 4.550 -0.000 0.000 0.337 113 Y C -0.165 175.787 175.900 0.087 0.000 1.051 113 Y CA -1.661 56.510 58.100 0.119 0.000 1.121 113 Y CB 0.490 39.027 38.460 0.129 0.000 1.299 113 Y HN -0.315 nan 8.280 nan 0.000 0.498 114 V N 2.058 122.152 119.914 0.300 0.000 2.455 114 V HA 0.154 4.274 4.120 0.000 0.000 0.273 114 V C -0.096 176.240 176.094 0.402 0.000 1.045 114 V CA -0.675 61.779 62.300 0.257 0.000 0.976 114 V CB 0.302 32.275 31.823 0.250 0.000 0.993 114 V HN 0.752 nan 8.190 nan 0.000 0.475 115 E N 3.565 123.892 120.200 0.211 0.000 2.354 115 E HA 0.164 4.514 4.350 0.000 0.000 0.269 115 E C 0.750 177.299 176.600 -0.085 0.000 1.036 115 E CA -0.395 56.090 56.400 0.143 0.000 0.876 115 E CB 1.011 30.730 29.700 0.032 0.000 1.009 115 E HN 0.509 nan 8.360 nan 0.000 0.416 116 K N 0.751 120.933 120.400 -0.364 0.000 2.160 116 K HA -0.186 4.134 4.320 0.000 0.000 0.206 116 K C 1.928 178.143 176.600 -0.642 0.000 1.047 116 K CA 1.935 57.623 56.287 -0.999 0.000 0.930 116 K CB -0.268 31.865 32.500 -0.612 0.000 0.720 116 K HN 0.614 nan 8.250 nan 0.000 0.450 117 T N -1.255 113.136 114.554 -0.271 0.000 3.072 117 T HA -0.094 4.256 4.350 0.000 0.000 0.266 117 T C 1.548 176.211 174.700 -0.061 0.000 1.127 117 T CA 0.798 62.816 62.100 -0.137 0.000 1.107 117 T CB 0.019 68.840 68.868 -0.079 0.000 0.910 117 T HN 0.276 nan 8.240 nan 0.000 0.513 118 Q N -0.958 118.833 119.800 -0.014 0.000 2.319 118 Q HA 0.287 4.627 4.340 0.000 0.000 0.209 118 Q C 1.047 177.158 176.000 0.185 0.000 0.884 118 Q CA -0.270 55.576 55.803 0.071 0.000 0.938 118 Q CB 0.042 28.820 28.738 0.066 0.000 1.098 118 Q HN 0.373 nan 8.270 nan 0.000 0.517 119 F N 1.705 121.627 119.950 -0.047 0.000 2.154 119 F HA -0.241 4.287 4.527 0.000 0.000 0.301 119 F C 1.682 177.432 175.800 -0.084 0.000 1.087 119 F CA 1.270 59.231 58.000 -0.064 0.000 1.274 119 F CB -0.707 38.274 39.000 -0.031 0.000 1.009 119 F HN 0.180 nan 8.300 nan 0.000 0.485 120 N N -0.277 118.508 118.700 0.140 0.000 2.142 120 N HA -0.192 4.548 4.740 0.000 0.000 0.186 120 N C 1.833 177.345 175.510 0.004 0.000 1.023 120 N CA 1.098 54.181 53.050 0.054 0.000 0.852 120 N CB -0.118 38.394 38.487 0.042 0.000 0.998 120 N HN -0.018 nan 8.380 nan 0.000 0.424 121 K N 0.736 121.134 120.400 -0.003 0.000 2.097 121 K HA -0.006 4.314 4.320 0.000 0.000 0.205 121 K C 1.488 178.039 176.600 -0.082 0.000 1.050 121 K CA 0.899 57.171 56.287 -0.026 0.000 0.938 121 K CB -0.386 32.106 32.500 -0.015 0.000 0.718 121 K HN -0.029 nan 8.250 nan 0.000 0.442 122 V N 0.897 120.712 119.914 -0.165 0.000 2.407 122 V HA -0.210 3.910 4.120 0.000 0.000 0.248 122 V C 2.354 178.138 176.094 -0.517 0.000 1.055 122 V CA 1.878 63.917 62.300 -0.435 0.000 1.049 122 V CB -0.933 30.550 31.823 -0.567 0.000 0.662 122 V HN 0.464 nan 8.190 nan 0.000 0.455 123 A N -0.134 122.525 122.820 -0.269 0.000 1.902 123 A HA -0.233 4.087 4.320 0.000 0.000 0.217 123 A C 2.185 179.790 177.584 0.035 0.000 1.181 123 A CA 1.856 53.825 52.037 -0.114 0.000 0.623 123 A CB -0.452 18.532 19.000 -0.028 0.000 0.818 123 A HN 0.615 nan 8.150 nan 0.000 0.443 124 E N -0.389 119.822 120.200 0.018 0.000 2.051 124 E HA -0.126 4.224 4.350 0.000 0.000 0.192 124 E C 1.995 178.654 176.600 0.097 0.000 0.991 124 E CA 1.310 57.733 56.400 0.039 0.000 0.799 124 E CB -0.299 29.397 29.700 -0.006 0.000 0.748 124 E HN 0.379 nan 8.360 nan 0.000 0.449 125 V N 0.916 120.900 119.914 0.117 0.000 2.295 125 V HA -0.243 3.877 4.120 0.000 0.000 0.246 125 V C 2.015 178.381 176.094 0.454 0.000 1.049 125 V CA 1.582 64.044 62.300 0.270 0.000 1.024 125 V CB -0.489 31.478 31.823 0.240 0.000 0.648 125 V HN 0.197 nan 8.190 nan 0.000 0.447 126 F N 0.088 120.083 119.950 0.075 0.000 2.186 126 F HA -0.096 4.431 4.527 0.000 0.000 0.299 126 F C 2.370 178.227 175.800 0.094 0.000 1.090 126 F CA 1.554 59.580 58.000 0.044 0.000 1.307 126 F CB -1.286 37.651 39.000 -0.105 0.000 1.019 126 F HN 0.326 nan 8.300 nan 0.000 0.489 127 H N -0.049 119.132 119.070 0.185 0.000 2.321 127 H HA -0.176 4.380 4.556 0.000 0.000 0.300 127 H C 2.521 177.854 175.328 0.008 0.000 1.087 127 H CA 2.033 58.129 56.048 0.080 0.000 1.319 127 H CB 0.025 29.815 29.762 0.047 0.000 1.379 127 H HN 0.127 nan 8.280 nan 0.000 0.501 128 K N -0.704 119.797 120.400 0.169 0.000 2.057 128 K HA -0.185 4.135 4.320 0.000 0.000 0.207 128 K C 1.089 177.492 176.600 -0.329 0.000 1.049 128 K CA 1.932 58.118 56.287 -0.169 0.000 0.931 128 K CB 0.057 32.309 32.500 -0.413 0.000 0.714 128 K HN 0.390 nan 8.250 nan 0.000 0.440 129 Y N -1.034 119.326 120.300 0.099 0.000 2.581 129 Y HA 0.183 4.733 4.550 -0.000 0.000 0.271 129 Y C 1.434 177.343 175.900 0.015 0.000 1.100 129 Y CA 0.032 58.159 58.100 0.046 0.000 1.281 129 Y CB 0.550 39.028 38.460 0.030 0.000 1.237 129 Y HN -0.110 nan 8.280 nan 0.000 0.514 130 L N -0.278 121.023 121.223 0.130 0.000 2.640 130 L HA 0.140 4.480 4.340 0.000 0.000 0.230 130 L C 0.141 177.017 176.870 0.011 0.000 1.123 130 L CA 0.372 55.231 54.840 0.031 0.000 0.900 130 L CB 0.160 42.167 42.059 -0.087 0.000 1.146 130 L HN 0.113 nan 8.230 nan 0.000 0.484 131 D N 0.670 121.076 120.400 0.011 0.000 2.870 131 D HA -0.230 4.410 4.640 0.000 0.000 0.228 131 D C 0.211 176.443 176.300 -0.113 0.000 1.147 131 D CA 0.820 54.782 54.000 -0.062 0.000 0.757 131 D CB -0.687 40.089 40.800 -0.039 0.000 1.091 131 D HN 0.183 nan 8.370 nan 0.000 0.429 132 M N 0.194 119.756 119.600 -0.063 0.000 2.235 132 M HA 0.180 4.660 4.480 0.000 0.000 0.351 132 M C 0.553 176.800 176.300 -0.088 0.000 1.178 132 M CA -0.448 54.846 55.300 -0.008 0.000 1.143 132 M CB 1.122 33.814 32.600 0.152 0.000 1.530 132 M HN 0.052 nan 8.290 nan 0.000 0.461 133 E N 2.457 122.639 120.200 -0.029 0.000 2.415 133 E HA -0.066 4.284 4.350 0.000 0.000 0.260 133 E C 0.458 177.139 176.600 0.134 0.000 1.016 133 E CA 0.568 56.972 56.400 0.008 0.000 0.924 133 E CB 0.440 30.161 29.700 0.034 0.000 0.961 133 E HN 0.582 nan 8.360 nan 0.000 0.459 134 E N 2.445 122.729 120.200 0.139 0.000 2.058 134 E HA -0.240 4.110 4.350 0.000 0.000 0.194 134 E C 1.668 178.348 176.600 0.134 0.000 0.997 134 E CA 1.744 58.245 56.400 0.169 0.000 0.801 134 E CB -0.076 29.742 29.700 0.196 0.000 0.746 134 E HN 0.753 nan 8.360 nan 0.000 0.450 135 S N 0.350 116.130 115.700 0.135 0.000 2.382 135 S HA -0.222 4.248 4.470 0.000 0.000 0.228 135 S C 2.054 176.739 174.600 0.142 0.000 1.027 135 S CA 1.084 59.355 58.200 0.119 0.000 0.991 135 S CB -0.652 62.612 63.200 0.107 0.000 0.823 135 S HN 0.413 nan 8.310 nan 0.000 0.469 136 Y N 2.871 123.209 120.300 0.063 0.000 2.224 136 Y HA -0.086 4.464 4.550 0.000 0.000 0.289 136 Y C 2.168 178.142 175.900 0.124 0.000 1.146 136 Y CA 1.384 59.533 58.100 0.082 0.000 1.182 136 Y CB -0.584 37.925 38.460 0.082 0.000 0.983 136 Y HN 0.146 nan 8.280 nan 0.000 0.524 137 V N 1.087 121.021 119.914 0.034 0.000 2.343 137 V HA -0.314 3.806 4.120 0.000 0.000 0.247 137 V C 2.421 178.448 176.094 -0.112 0.000 1.051 137 V CA 2.311 64.584 62.300 -0.045 0.000 1.036 137 V CB -0.677 31.106 31.823 -0.067 0.000 0.654 137 V HN 0.352 nan 8.190 nan 0.000 0.451 138 R N -0.109 120.350 120.500 -0.069 0.000 2.081 138 R HA -0.128 4.212 4.340 0.000 0.000 0.235 138 R C 2.334 178.593 176.300 -0.070 0.000 1.131 138 R CA 1.366 57.435 56.100 -0.053 0.000 0.960 138 R CB -0.318 30.016 30.300 0.056 0.000 0.856 138 R HN 0.542 nan 8.270 nan 0.000 0.436 139 E N 0.595 120.757 120.200 -0.064 0.000 2.106 139 E HA -0.153 4.197 4.350 0.000 0.000 0.192 139 E C 2.065 178.581 176.600 -0.141 0.000 0.984 139 E CA 0.892 57.255 56.400 -0.061 0.000 0.806 139 E CB 0.022 29.714 29.700 -0.014 0.000 0.750 139 E HN 0.343 nan 8.360 nan 0.000 0.458 140 Q N 0.252 119.897 119.800 -0.260 0.000 2.123 140 Q HA 0.016 4.356 4.340 0.000 0.000 0.199 140 Q C 2.465 178.293 176.000 -0.286 0.000 0.966 140 Q CA 0.565 56.175 55.803 -0.320 0.000 0.845 140 Q CB -0.101 28.344 28.738 -0.488 0.000 0.907 140 Q HN 0.331 nan 8.270 nan 0.000 0.439 141 L N 0.271 121.308 121.223 -0.309 0.000 2.291 141 L HA -0.070 4.270 4.340 0.000 0.000 0.214 141 L C 2.025 178.730 176.870 -0.275 0.000 1.120 141 L CA 0.614 55.134 54.840 -0.533 0.000 0.799 141 L CB -0.097 41.165 42.059 -1.328 0.000 0.925 141 L HN 0.045 nan 8.230 nan 0.000 0.446 142 S N -1.332 114.325 115.700 -0.072 0.000 2.527 142 S HA -0.024 4.446 4.470 0.000 0.000 0.222 142 S C 0.686 175.323 174.600 0.062 0.000 0.985 142 S CA 0.050 58.337 58.200 0.144 0.000 0.921 142 S CB -0.128 63.153 63.200 0.136 0.000 0.772 142 S HN 0.403 nan 8.310 nan 0.000 0.529 143 Q N 2.382 122.172 119.800 -0.016 0.000 2.304 143 Q HA 0.046 4.386 4.340 0.000 0.000 0.315 143 Q C -2.275 173.723 176.000 -0.004 0.000 1.075 143 Q CA -0.635 55.152 55.803 -0.026 0.000 0.988 143 Q CB 0.089 28.785 28.738 -0.070 0.000 1.146 143 Q HN 0.226 nan 8.270 nan 0.000 0.383 144 P HA 0.103 nan 4.420 nan 0.000 0.281 144 P C -0.849 176.444 177.300 -0.011 0.000 1.249 144 P CA -0.371 62.729 63.100 0.000 0.000 0.810 144 P CB 0.716 32.417 31.700 0.001 0.000 1.008 145 N N -0.468 118.225 118.700 -0.011 0.000 2.735 145 N HA -0.153 4.587 4.740 0.000 0.000 0.248 145 N C -0.843 174.653 175.510 -0.023 0.000 1.083 145 N CA 0.905 53.946 53.050 -0.016 0.000 0.703 145 N CB -1.922 36.557 38.487 -0.014 0.000 1.005 145 N HN 0.477 nan 8.380 nan 0.000 0.550 146 L N -0.250 120.957 121.223 -0.027 0.000 2.401 146 L HA 0.327 4.667 4.340 0.000 0.000 0.266 146 L C 1.291 178.141 176.870 -0.033 0.000 0.991 146 L CA -0.803 54.015 54.840 -0.037 0.000 0.818 146 L CB 2.094 44.120 42.059 -0.055 0.000 1.321 146 L HN -0.116 nan 8.230 nan 0.000 0.413 147 K N 1.063 121.441 120.400 -0.036 0.000 2.262 147 K HA 0.039 4.359 4.320 0.000 0.000 0.200 147 K C -0.095 176.481 176.600 -0.041 0.000 1.049 147 K CA 0.545 56.811 56.287 -0.036 0.000 0.979 147 K CB 0.399 32.877 32.500 -0.036 0.000 0.773 147 K HN 0.607 nan 8.250 nan 0.000 0.474 148 Q N 0.711 120.484 119.800 -0.045 0.000 2.289 148 Q HA 0.455 4.795 4.340 0.000 0.000 0.270 148 Q C -0.815 175.140 176.000 -0.075 0.000 1.038 148 Q CA -0.957 54.830 55.803 -0.027 0.000 0.812 148 Q CB 2.154 30.915 28.738 0.038 0.000 1.300 148 Q HN -0.058 nan 8.270 nan 0.000 0.427 149 V N -0.434 119.400 119.914 -0.133 0.000 2.715 149 V HA 0.897 5.017 4.120 0.000 0.000 0.310 149 V C -0.240 175.588 176.094 -0.443 0.000 1.054 149 V CA -0.309 61.809 62.300 -0.302 0.000 0.928 149 V CB 1.507 33.082 31.823 -0.415 0.000 1.007 149 V HN 0.986 nan 8.190 nan 0.000 0.437 150 S N 2.116 117.522 115.700 -0.491 0.000 2.759 150 S HA 0.823 5.293 4.470 0.000 0.000 0.310 150 S C -0.714 173.464 174.600 -0.703 0.000 1.123 150 S CA -0.595 57.328 58.200 -0.462 0.000 0.959 150 S CB 1.626 64.763 63.200 -0.105 0.000 1.172 150 S HN 0.717 nan 8.310 nan 0.000 0.539 151 F N 0.714 120.721 119.950 0.094 0.000 2.749 151 F HA 0.588 5.115 4.527 -0.000 0.000 0.380 151 F C 1.286 177.253 175.800 0.279 0.000 1.365 151 F CA 0.050 58.157 58.000 0.179 0.000 1.186 151 F CB 0.444 39.560 39.000 0.193 0.000 1.080 151 F HN 1.171 nan 8.300 nan 0.000 0.513 152 G N 1.277 110.254 108.800 0.295 0.000 2.692 152 G HA2 -0.143 3.817 3.960 0.000 0.000 0.248 152 G HA3 -0.143 3.817 3.960 0.000 0.000 0.248 152 G C 1.112 176.091 174.900 0.131 0.000 1.340 152 G CA -0.074 45.144 45.100 0.197 0.000 0.896 152 G HN 0.652 nan 8.290 nan 0.000 0.570 153 A N -0.675 122.185 122.820 0.067 0.000 1.917 153 A HA -0.071 4.249 4.320 0.000 0.000 0.219 153 A C 2.273 179.888 177.584 0.050 0.000 1.182 153 A CA 2.576 54.640 52.037 0.044 0.000 0.633 153 A CB -0.438 18.570 19.000 0.014 0.000 0.819 153 A HN 0.758 nan 8.150 nan 0.000 0.448 154 K N -0.961 119.468 120.400 0.048 0.000 2.283 154 K HA -0.042 4.278 4.320 0.000 0.000 0.202 154 K C 1.798 178.424 176.600 0.045 0.000 1.048 154 K CA 0.694 57.002 56.287 0.036 0.000 0.948 154 K CB -0.246 32.263 32.500 0.015 0.000 0.742 154 K HN 0.487 nan 8.250 nan 0.000 0.458 155 G N 0.787 109.647 108.800 0.099 0.000 2.650 155 G HA2 -0.082 3.878 3.960 0.000 0.000 0.214 155 G HA3 -0.082 3.878 3.960 0.000 0.000 0.214 155 G C 0.376 175.344 174.900 0.113 0.000 1.136 155 G CA 0.040 45.201 45.100 0.102 0.000 0.789 155 G HN 0.143 nan 8.290 nan 0.000 0.536 156 N N -0.265 118.494 118.700 0.099 0.000 2.477 156 N HA 0.437 5.177 4.740 0.000 0.000 0.284 156 N C 0.909 176.470 175.510 0.086 0.000 1.182 156 N CA 0.289 53.396 53.050 0.096 0.000 0.949 156 N CB 1.292 39.820 38.487 0.069 0.000 1.204 156 N HN 0.134 nan 8.380 nan 0.000 0.526 157 G N 0.405 109.255 108.800 0.083 0.000 2.305 157 G HA2 -0.267 3.693 3.960 0.000 0.000 0.287 157 G HA3 -0.267 3.693 3.960 0.000 0.000 0.287 157 G C -0.027 174.928 174.900 0.092 0.000 1.036 157 G CA 0.095 45.235 45.100 0.067 0.000 0.887 157 G HN 0.534 nan 8.290 nan 0.000 0.505 158 I N 1.342 121.998 120.570 0.142 0.000 2.634 158 I HA 0.294 4.464 4.170 0.000 0.000 0.284 158 I C 1.569 177.809 176.117 0.205 0.000 1.124 158 I CA 0.123 61.515 61.300 0.153 0.000 1.417 158 I CB 0.728 38.832 38.000 0.172 0.000 1.396 158 I HN 0.336 nan 8.210 nan 0.000 0.571 159 T N 1.842 116.487 114.554 0.152 0.000 2.828 159 T HA 0.052 4.402 4.350 0.000 0.000 0.290 159 T C 0.913 175.740 174.700 0.211 0.000 1.019 159 T CA -0.202 62.013 62.100 0.191 0.000 1.031 159 T CB 0.729 69.671 68.868 0.125 0.000 1.001 159 T HN 0.560 nan 8.240 nan 0.000 0.531 160 Y N 1.820 122.213 120.300 0.155 0.000 2.114 160 Y HA -0.098 4.452 4.550 -0.000 0.000 0.282 160 Y C 2.730 178.538 175.900 -0.153 0.000 1.165 160 Y CA 2.306 60.395 58.100 -0.019 0.000 1.148 160 Y CB -1.077 37.421 38.460 0.065 0.000 0.972 160 Y HN 0.852 nan 8.280 nan 0.000 0.504 161 A N 0.562 123.392 122.820 0.016 0.000 1.873 161 A HA -0.277 4.043 4.320 0.000 0.000 0.218 161 A C 2.158 179.622 177.584 -0.199 0.000 1.193 161 A CA 2.164 54.154 52.037 -0.077 0.000 0.629 161 A CB -0.938 18.079 19.000 0.028 0.000 0.826 161 A HN 0.618 nan 8.150 nan 0.000 0.447 162 N N -0.799 117.816 118.700 -0.142 0.000 2.188 162 N HA -0.122 4.618 4.740 0.000 0.000 0.184 162 N C 1.761 177.067 175.510 -0.339 0.000 1.018 162 N CA 1.463 54.406 53.050 -0.179 0.000 0.858 162 N CB -0.409 38.061 38.487 -0.028 0.000 0.989 162 N HN 0.511 nan 8.380 nan 0.000 0.426 163 M N 0.310 119.651 119.600 -0.432 0.000 2.117 163 M HA -0.088 4.392 4.480 0.000 0.000 0.262 163 M C 1.550 177.378 176.300 -0.786 0.000 1.065 163 M CA 1.184 56.022 55.300 -0.771 0.000 1.114 163 M CB -0.238 31.698 32.600 -1.107 0.000 1.361 163 M HN 0.025 nan 8.290 nan 0.000 0.408 164 M N -0.114 119.042 119.600 -0.740 0.000 2.086 164 M HA -0.121 4.359 4.480 0.000 0.000 0.261 164 M C 2.198 178.237 176.300 -0.434 0.000 1.067 164 M CA 1.541 56.477 55.300 -0.608 0.000 1.116 164 M CB -1.569 30.659 32.600 -0.620 0.000 1.348 164 M HN 0.258 nan 8.290 nan 0.000 0.407 165 S N 0.652 116.074 115.700 -0.463 0.000 2.399 165 S HA -0.043 4.427 4.470 0.000 0.000 0.231 165 S C 1.994 176.236 174.600 -0.597 0.000 1.022 165 S CA 0.972 58.839 58.200 -0.555 0.000 0.983 165 S CB -0.338 62.375 63.200 -0.812 0.000 0.803 165 S HN 0.392 nan 8.310 nan 0.000 0.480 166 I N 1.154 121.437 120.570 -0.478 0.000 2.286 166 I HA -0.144 4.026 4.170 0.000 0.000 0.245 166 I C 2.456 178.552 176.117 -0.036 0.000 1.104 166 I CA 1.106 62.305 61.300 -0.169 0.000 1.397 166 I CB -0.150 37.884 38.000 0.055 0.000 1.072 166 I HN 0.169 nan 8.210 nan 0.000 0.417 167 K N 0.629 120.974 120.400 -0.091 0.000 2.026 167 K HA -0.191 4.129 4.320 0.000 0.000 0.208 167 K C 2.204 178.764 176.600 -0.066 0.000 1.048 167 K CA 1.168 57.430 56.287 -0.043 0.000 0.929 167 K CB -0.101 32.331 32.500 -0.115 0.000 0.713 167 K HN 0.107 nan 8.250 nan 0.000 0.439 168 K N 1.025 121.352 120.400 -0.122 0.000 2.209 168 K HA -0.159 4.162 4.320 0.000 0.000 0.204 168 K C 1.538 178.109 176.600 -0.049 0.000 1.048 168 K CA 1.256 57.489 56.287 -0.091 0.000 0.940 168 K CB 0.182 32.613 32.500 -0.116 0.000 0.729 168 K HN 0.222 nan 8.250 nan 0.000 0.451 169 E N -0.212 119.965 120.200 -0.039 0.000 2.340 169 E HA 0.007 4.357 4.350 0.000 0.000 0.194 169 E C 1.741 178.355 176.600 0.024 0.000 0.996 169 E CA 0.150 56.560 56.400 0.016 0.000 0.869 169 E CB 0.347 30.094 29.700 0.078 0.000 0.835 169 E HN 0.236 nan 8.360 nan 0.000 0.493 170 L N 0.320 121.555 121.223 0.019 0.000 2.416 170 L HA 0.012 4.352 4.340 0.000 0.000 0.216 170 L C 1.870 178.741 176.870 0.003 0.000 1.098 170 L CA 0.492 55.343 54.840 0.018 0.000 0.840 170 L CB 0.130 42.210 42.059 0.036 0.000 0.981 170 L HN 0.013 nan 8.230 nan 0.000 0.462 171 E N 0.448 120.647 120.200 -0.002 0.000 2.107 171 E HA -0.123 4.227 4.350 0.000 0.000 0.191 171 E C 2.282 178.876 176.600 -0.011 0.000 0.982 171 E CA 1.001 57.395 56.400 -0.009 0.000 0.809 171 E CB -0.042 29.649 29.700 -0.015 0.000 0.756 171 E HN 0.445 nan 8.360 nan 0.000 0.459 172 A N 1.171 123.986 122.820 -0.008 0.000 1.969 172 A HA 0.000 4.320 4.320 0.000 0.000 0.218 172 A C 2.206 179.787 177.584 -0.004 0.000 1.169 172 A CA 1.447 53.480 52.037 -0.006 0.000 0.635 172 A CB -0.278 18.721 19.000 -0.001 0.000 0.810 172 A HN 0.251 nan 8.150 nan 0.000 0.445 173 A N -1.081 121.737 122.820 -0.003 0.000 2.307 173 A HA 0.365 4.685 4.320 0.000 0.000 0.218 173 A C 0.459 178.035 177.584 -0.013 0.000 1.228 173 A CA 0.530 52.563 52.037 -0.006 0.000 0.857 173 A CB -0.483 18.516 19.000 -0.001 0.000 0.897 173 A HN 0.535 nan 8.150 nan 0.000 0.495 174 E N -0.764 119.427 120.200 -0.016 0.000 2.271 174 E HA -0.135 4.215 4.350 0.000 0.000 0.223 174 E C -0.909 175.672 176.600 -0.032 0.000 1.223 174 E CA 0.495 56.881 56.400 -0.025 0.000 0.704 174 E CB -1.774 27.910 29.700 -0.028 0.000 1.194 174 E HN 0.316 nan 8.360 nan 0.000 0.375 175 V N 1.162 121.060 119.914 -0.026 0.000 2.328 175 V HA 0.292 4.412 4.120 0.000 0.000 0.278 175 V C 0.320 176.395 176.094 -0.031 0.000 1.021 175 V CA -0.533 61.749 62.300 -0.030 0.000 0.838 175 V CB 1.568 33.376 31.823 -0.026 0.000 0.999 175 V HN 0.112 nan 8.190 nan 0.000 0.447 176 K N 2.307 122.678 120.400 -0.049 0.000 2.095 176 K HA 0.800 5.120 4.320 0.000 0.000 0.252 176 K C 1.026 177.613 176.600 -0.021 0.000 0.977 176 K CA 0.340 56.603 56.287 -0.040 0.000 0.900 176 K CB 1.425 33.883 32.500 -0.069 0.000 1.060 176 K HN 0.874 nan 8.250 nan 0.000 0.449 177 G N 0.576 109.373 108.800 -0.005 0.000 2.195 177 G HA2 -0.165 3.795 3.960 0.000 0.000 0.224 177 G HA3 -0.165 3.795 3.960 0.000 0.000 0.224 177 G C -0.260 174.576 174.900 -0.107 0.000 0.990 177 G CA -0.520 44.577 45.100 -0.006 0.000 0.639 177 G HN 0.353 nan 8.290 nan 0.000 0.514 178 I N 2.157 122.660 120.570 -0.112 0.000 2.291 178 I HA 0.517 4.687 4.170 0.000 0.000 0.290 178 I C -0.064 175.873 176.117 -0.301 0.000 1.050 178 I CA -0.446 60.736 61.300 -0.196 0.000 1.245 178 I CB 0.673 38.626 38.000 -0.078 0.000 1.405 178 I HN 0.137 nan 8.210 nan 0.000 0.478 179 D N 5.475 125.506 120.400 -0.615 0.000 2.533 179 D HA 0.644 5.284 4.640 0.000 0.000 0.247 179 D C -1.433 174.463 176.300 -0.674 0.000 1.056 179 D CA -0.225 53.463 54.000 -0.520 0.000 1.054 179 D CB 1.860 42.401 40.800 -0.432 0.000 1.400 179 D HN 0.114 nan 8.370 nan 0.000 0.533 180 F N 0.212 120.213 119.950 0.086 0.000 2.539 180 F HA 0.345 4.872 4.527 -0.000 0.000 0.318 180 F C 0.624 176.652 175.800 0.380 0.000 1.135 180 F CA -0.805 57.357 58.000 0.270 0.000 0.915 180 F CB 2.060 41.162 39.000 0.171 0.000 1.176 180 F HN 0.156 nan 8.300 nan 0.000 0.440 181 T N -1.544 113.317 114.554 0.512 0.000 2.862 181 T HA 0.698 5.048 4.350 0.000 0.000 0.276 181 T C 0.008 174.878 174.700 0.283 0.000 0.974 181 T CA -0.573 61.707 62.100 0.300 0.000 0.966 181 T CB 1.619 70.547 68.868 0.101 0.000 1.072 181 T HN 0.646 nan 8.240 nan 0.000 0.538 182 T N -1.361 113.275 114.554 0.136 0.000 2.885 182 T HA 0.697 5.047 4.350 0.000 0.000 0.285 182 T C -0.515 174.150 174.700 -0.059 0.000 1.019 182 T CA -0.798 61.290 62.100 -0.020 0.000 1.010 182 T CB 1.532 70.350 68.868 -0.082 0.000 1.022 182 T HN 0.615 nan 8.240 nan 0.000 0.466 183 S N 2.663 118.289 115.700 -0.124 0.000 2.568 183 S HA 0.697 5.167 4.470 0.000 0.000 0.293 183 S C -2.790 171.741 174.600 -0.115 0.000 1.089 183 S CA -1.276 56.873 58.200 -0.086 0.000 0.945 183 S CB 1.678 64.850 63.200 -0.047 0.000 1.077 183 S HN 0.650 nan 8.310 nan 0.000 0.485 184 P HA 0.313 nan 4.420 nan 0.000 0.271 184 P C -0.955 176.305 177.300 -0.067 0.000 1.216 184 P CA -0.188 62.865 63.100 -0.078 0.000 0.771 184 P CB 0.303 31.970 31.700 -0.055 0.000 0.864 185 N N 1.519 120.173 118.700 -0.076 0.000 2.229 185 N HA 0.491 5.231 4.740 0.000 0.000 0.298 185 N C -1.108 174.356 175.510 -0.077 0.000 1.114 185 N CA -0.913 52.105 53.050 -0.054 0.000 0.776 185 N CB 1.281 39.740 38.487 -0.046 0.000 1.501 185 N HN 0.006 nan 8.380 nan 0.000 0.474 186 R N 1.207 121.668 120.500 -0.064 0.000 2.254 186 R HA 0.478 4.818 4.340 0.000 0.000 0.318 186 R C -1.048 175.116 176.300 -0.228 0.000 1.031 186 R CA -0.249 55.743 56.100 -0.179 0.000 0.905 186 R CB 0.757 30.969 30.300 -0.146 0.000 1.050 186 R HN 0.461 nan 8.270 nan 0.000 0.456 187 S N 3.680 119.165 115.700 -0.358 0.000 2.475 187 S HA 0.442 4.912 4.470 0.000 0.000 0.298 187 S C -1.386 172.931 174.600 -0.472 0.000 1.119 187 S CA -0.526 57.520 58.200 -0.257 0.000 1.085 187 S CB 0.409 63.520 63.200 -0.148 0.000 1.028 187 S HN 0.550 nan 8.310 nan 0.000 0.489 188 Y N 5.151 125.422 120.300 -0.048 0.000 2.863 188 Y HA 0.348 4.898 4.550 -0.000 0.000 0.348 188 Y C -1.488 174.368 175.900 -0.073 0.000 1.028 188 Y CA -1.915 56.147 58.100 -0.063 0.000 1.213 188 Y CB 0.870 39.314 38.460 -0.027 0.000 1.120 188 Y HN 0.567 nan 8.280 nan 0.000 0.598 189 P HA -0.173 nan 4.420 nan 0.000 0.221 189 P C 0.542 177.818 177.300 -0.040 0.000 1.145 189 P CA 1.385 64.463 63.100 -0.036 0.000 0.795 189 P CB 0.535 32.189 31.700 -0.077 0.000 0.775 190 N N -0.697 117.949 118.700 -0.090 0.000 2.463 190 N HA -0.001 4.739 4.740 0.000 0.000 0.181 190 N C 1.543 177.090 175.510 0.061 0.000 1.078 190 N CA 1.107 54.099 53.050 -0.098 0.000 0.902 190 N CB 0.284 38.487 38.487 -0.474 0.000 0.970 190 N HN 0.194 nan 8.380 nan 0.000 0.451 191 G N 1.684 110.533 108.800 0.083 0.000 2.595 191 G HA2 -0.351 3.609 3.960 0.000 0.000 0.297 191 G HA3 -0.351 3.609 3.960 0.000 0.000 0.297 191 G C -0.122 174.848 174.900 0.116 0.000 1.181 191 G CA 0.049 45.206 45.100 0.095 0.000 0.963 191 G HN 0.426 nan 8.290 nan 0.000 0.541 192 Q N 0.668 120.538 119.800 0.117 0.000 2.344 192 Q HA 0.559 4.899 4.340 0.000 0.000 0.253 192 Q C -1.473 174.653 176.000 0.210 0.000 1.050 192 Q CA -0.386 55.486 55.803 0.114 0.000 0.912 192 Q CB -0.143 28.635 28.738 0.066 0.000 1.258 192 Q HN 0.739 nan 8.270 nan 0.000 0.443 193 F N 3.566 123.527 119.950 0.018 0.000 3.395 193 F HA 0.358 4.885 4.527 -0.000 0.000 0.382 193 F C -0.208 175.625 175.800 0.056 0.000 1.264 193 F CA 0.217 58.241 58.000 0.041 0.000 1.277 193 F CB 0.649 39.686 39.000 0.062 0.000 1.780 193 F HN 0.688 nan 8.300 nan 0.000 0.691 194 A N 3.239 125.990 122.820 -0.115 0.000 2.596 194 A HA -0.263 4.057 4.320 0.000 0.000 0.300 194 A C 1.514 179.175 177.584 0.128 0.000 1.495 194 A CA 1.268 53.300 52.037 -0.007 0.000 0.769 194 A CB -2.076 16.928 19.000 0.006 0.000 1.047 194 A HN 0.859 nan 8.150 nan 0.000 0.436 195 S N -0.112 115.632 115.700 0.073 0.000 2.359 195 S HA -0.179 4.291 4.470 0.000 0.000 0.224 195 S C 2.229 176.844 174.600 0.026 0.000 1.035 195 S CA 1.777 59.995 58.200 0.030 0.000 1.018 195 S CB -0.250 62.945 63.200 -0.009 0.000 0.876 195 S HN 1.005 nan 8.310 nan 0.000 0.448 196 S N 1.068 116.799 115.700 0.052 0.000 2.383 196 S HA -0.027 4.443 4.470 0.000 0.000 0.227 196 S C 1.543 176.215 174.600 0.119 0.000 1.026 196 S CA 0.914 59.151 58.200 0.061 0.000 0.981 196 S CB -0.442 62.796 63.200 0.062 0.000 0.818 196 S HN 0.491 nan 8.310 nan 0.000 0.472 197 F N 2.626 122.570 119.950 -0.010 0.000 2.084 197 F HA -0.023 4.504 4.527 -0.000 0.000 0.296 197 F C 1.948 177.764 175.800 0.026 0.000 1.111 197 F CA 0.861 58.863 58.000 0.003 0.000 1.224 197 F CB -0.426 38.572 39.000 -0.004 0.000 0.991 197 F HN 0.047 nan 8.300 nan 0.000 0.471 198 I N 0.342 120.954 120.570 0.071 0.000 2.226 198 I HA -0.023 4.147 4.170 0.000 0.000 0.245 198 I C 1.680 177.786 176.117 -0.019 0.000 1.100 198 I CA 1.534 62.843 61.300 0.014 0.000 1.374 198 I CB -2.112 35.992 38.000 0.173 0.000 1.057 198 I HN 0.318 nan 8.210 nan 0.000 0.413 199 G N 1.031 109.821 108.800 -0.017 0.000 2.782 199 G HA2 -0.227 3.733 3.960 0.000 0.000 0.228 199 G HA3 -0.227 3.733 3.960 0.000 0.000 0.228 199 G C -0.606 174.275 174.900 -0.032 0.000 1.372 199 G CA -0.495 44.584 45.100 -0.035 0.000 0.862 199 G HN 0.254 nan 8.290 nan 0.000 0.547 200 L N 0.026 121.239 121.223 -0.017 0.000 2.346 200 L HA 0.772 5.112 4.340 0.000 0.000 0.274 200 L C 0.701 177.629 176.870 0.095 0.000 1.007 200 L CA -0.644 54.215 54.840 0.031 0.000 0.818 200 L CB 2.061 44.100 42.059 -0.033 0.000 1.284 200 L HN 1.223 nan 8.230 nan 0.000 0.424 201 A N 2.774 125.706 122.820 0.186 0.000 2.317 201 A HA 0.798 5.118 4.320 0.000 0.000 0.327 201 A C -0.798 176.844 177.584 0.097 0.000 1.178 201 A CA -0.375 51.724 52.037 0.103 0.000 0.817 201 A CB 1.438 20.480 19.000 0.070 0.000 1.189 201 A HN 0.762 nan 8.150 nan 0.000 0.489 202 Q N 0.175 120.013 119.800 0.063 0.000 2.456 202 Q HA 0.481 4.821 4.340 0.000 0.000 0.284 202 Q C -1.358 174.683 176.000 0.067 0.000 1.061 202 Q CA -0.946 54.895 55.803 0.062 0.000 0.799 202 Q CB 2.473 31.245 28.738 0.055 0.000 1.445 202 Q HN 0.691 nan 8.270 nan 0.000 0.411 203 L N 2.407 123.665 121.223 0.058 0.000 2.477 203 L HA 0.205 4.545 4.340 0.000 0.000 0.272 203 L C -0.841 176.088 176.870 0.097 0.000 1.157 203 L CA 0.763 55.637 54.840 0.056 0.000 0.889 203 L CB -0.183 41.891 42.059 0.024 0.000 1.158 203 L HN 0.642 nan 8.230 nan 0.000 0.473 204 H N 2.842 121.910 119.070 -0.004 0.000 2.637 204 H HA 0.425 4.981 4.556 0.000 0.000 0.363 204 H C -1.050 174.274 175.328 -0.007 0.000 1.131 204 H CA -0.855 55.191 56.048 -0.004 0.000 1.183 204 H CB 1.160 30.920 29.762 -0.004 0.000 1.637 204 H HN 0.653 nan 8.280 nan 0.000 0.531 205 E N 4.476 124.352 120.200 -0.540 0.000 2.052 205 E HA 0.069 4.419 4.350 0.000 0.000 0.283 205 E C -0.215 175.936 176.600 -0.748 0.000 1.071 205 E CA -0.686 55.417 56.400 -0.494 0.000 0.851 205 E CB 0.267 29.846 29.700 -0.203 0.000 1.066 205 E HN 0.755 nan 8.360 nan 0.000 0.396 206 N N 3.318 121.633 118.700 -0.642 0.000 2.328 206 N HA -0.045 4.695 4.740 0.000 0.000 0.277 206 N C 0.581 176.031 175.510 -0.099 0.000 1.286 206 N CA -0.208 52.674 53.050 -0.280 0.000 0.949 206 N CB 0.391 38.845 38.487 -0.055 0.000 1.136 206 N HN 0.440 nan 8.380 nan 0.000 0.550 207 E N -0.267 119.926 120.200 -0.012 0.000 2.051 207 E HA -0.175 4.175 4.350 0.000 0.000 0.192 207 E C 0.446 177.035 176.600 -0.020 0.000 0.991 207 E CA 1.578 57.977 56.400 -0.002 0.000 0.799 207 E CB -0.140 29.569 29.700 0.016 0.000 0.748 207 E HN 0.654 nan 8.360 nan 0.000 0.449 208 D N -0.859 119.527 120.400 -0.025 0.000 2.413 208 D HA 0.039 4.679 4.640 0.000 0.000 0.237 208 D C 0.992 177.269 176.300 -0.038 0.000 1.171 208 D CA 0.625 54.609 54.000 -0.026 0.000 0.839 208 D CB 0.367 41.156 40.800 -0.019 0.000 0.950 208 D HN 0.306 nan 8.370 nan 0.000 0.499 209 G N 0.350 109.120 108.800 -0.051 0.000 2.245 209 G HA2 -0.333 3.627 3.960 0.000 0.000 0.264 209 G HA3 -0.333 3.627 3.960 0.000 0.000 0.264 209 G C 0.458 175.313 174.900 -0.074 0.000 0.985 209 G CA 0.488 45.552 45.100 -0.060 0.000 0.625 209 G HN 0.619 nan 8.290 nan 0.000 0.536 210 S N -0.008 115.647 115.700 -0.074 0.000 2.600 210 S HA 0.609 5.079 4.470 0.000 0.000 0.265 210 S C 0.205 174.737 174.600 -0.114 0.000 1.325 210 S CA 0.286 58.441 58.200 -0.075 0.000 1.002 210 S CB 0.631 63.799 63.200 -0.053 0.000 0.921 210 S HN 0.397 nan 8.310 nan 0.000 0.554 211 K N 1.941 122.285 120.400 -0.094 0.000 2.463 211 K HA 0.457 4.777 4.320 0.000 0.000 0.255 211 K C -1.195 175.369 176.600 -0.060 0.000 0.942 211 K CA -0.524 55.699 56.287 -0.106 0.000 0.814 211 K CB 1.769 34.218 32.500 -0.084 0.000 1.122 211 K HN 0.679 nan 8.250 nan 0.000 0.425 212 S N 2.109 117.786 115.700 -0.038 0.000 2.595 212 S HA 0.497 4.967 4.470 0.000 0.000 0.281 212 S C -0.416 174.218 174.600 0.057 0.000 1.117 212 S CA -1.052 57.154 58.200 0.010 0.000 0.873 212 S CB 0.819 64.031 63.200 0.020 0.000 1.108 212 S HN 0.435 nan 8.310 nan 0.000 0.477 213 L N 1.898 123.141 121.223 0.034 0.000 2.462 213 L HA 0.324 4.664 4.340 0.000 0.000 0.272 213 L C -0.625 176.275 176.870 0.051 0.000 1.166 213 L CA -0.361 54.502 54.840 0.039 0.000 0.880 213 L CB 0.395 42.457 42.059 0.004 0.000 1.142 213 L HN 0.618 nan 8.230 nan 0.000 0.473 214 L N 3.628 124.886 121.223 0.059 0.000 2.356 214 L HA 0.611 4.951 4.340 0.000 0.000 0.277 214 L C 0.315 177.182 176.870 -0.005 0.000 0.996 214 L CA -0.018 54.829 54.840 0.011 0.000 0.822 214 L CB 1.745 43.770 42.059 -0.058 0.000 1.256 214 L HN 0.471 nan 8.230 nan 0.000 0.413 215 G N 1.912 110.703 108.800 -0.015 0.000 2.343 215 G HA2 0.382 4.342 3.960 0.000 0.000 0.254 215 G HA3 0.382 4.342 3.960 0.000 0.000 0.254 215 G C 0.545 175.427 174.900 -0.030 0.000 1.277 215 G CA 0.397 45.491 45.100 -0.010 0.000 0.909 215 G HN 0.867 nan 8.290 nan 0.000 0.502 216 T N -1.762 112.780 114.554 -0.020 0.000 3.004 216 T HA 0.393 4.743 4.350 0.000 0.000 0.266 216 T C 0.837 175.520 174.700 -0.028 0.000 0.986 216 T CA 0.481 62.562 62.100 -0.031 0.000 0.902 216 T CB 0.174 69.027 68.868 -0.025 0.000 1.118 216 T HN 1.029 nan 8.240 nan 0.000 0.522 217 S N -0.576 115.110 115.700 -0.024 0.000 2.570 217 S HA 0.734 5.204 4.470 0.000 0.000 0.270 217 S C 0.563 175.140 174.600 -0.039 0.000 1.149 217 S CA -0.249 57.934 58.200 -0.028 0.000 0.837 217 S CB 1.329 64.515 63.200 -0.024 0.000 1.124 217 S HN 1.324 nan 8.310 nan 0.000 0.465 218 G N 2.178 110.950 108.800 -0.047 0.000 2.582 218 G HA2 -0.361 3.599 3.960 0.000 0.000 0.288 218 G HA3 -0.361 3.599 3.960 0.000 0.000 0.288 218 G C 0.743 175.565 174.900 -0.129 0.000 1.247 218 G CA 0.590 45.637 45.100 -0.088 0.000 0.972 218 G HN 1.253 nan 8.290 nan 0.000 0.557 219 M N -0.116 119.357 119.600 -0.211 0.000 2.117 219 M HA -0.052 4.428 4.480 0.000 0.000 0.262 219 M C 2.537 178.774 176.300 -0.105 0.000 1.065 219 M CA 2.612 57.784 55.300 -0.213 0.000 1.114 219 M CB -0.341 32.075 32.600 -0.306 0.000 1.361 219 M HN 0.640 nan 8.290 nan 0.000 0.408 220 E N -0.527 119.638 120.200 -0.059 0.000 2.118 220 E HA -0.214 4.136 4.350 0.000 0.000 0.195 220 E C 2.034 178.616 176.600 -0.030 0.000 0.992 220 E CA 1.763 58.151 56.400 -0.019 0.000 0.804 220 E CB -0.302 29.418 29.700 0.033 0.000 0.741 220 E HN 0.535 nan 8.360 nan 0.000 0.458 221 S N -0.106 115.570 115.700 -0.040 0.000 2.388 221 S HA -0.033 4.437 4.470 0.000 0.000 0.223 221 S C 2.178 176.751 174.600 -0.046 0.000 1.034 221 S CA 0.951 59.126 58.200 -0.042 0.000 0.963 221 S CB 0.073 63.248 63.200 -0.041 0.000 0.827 221 S HN 0.049 nan 8.310 nan 0.000 0.481 222 S N 1.283 116.950 115.700 -0.056 0.000 2.383 222 S HA 0.192 4.662 4.470 0.000 0.000 0.227 222 S C 1.335 175.908 174.600 -0.044 0.000 1.026 222 S CA 0.897 59.066 58.200 -0.052 0.000 0.981 222 S CB -0.246 62.914 63.200 -0.066 0.000 0.818 222 S HN 0.505 nan 8.310 nan 0.000 0.472 223 L N 1.559 122.753 121.223 -0.048 0.000 2.741 223 L HA 0.243 4.583 4.340 0.000 0.000 0.237 223 L C 1.593 178.445 176.870 -0.030 0.000 1.178 223 L CA -0.141 54.676 54.840 -0.037 0.000 0.973 223 L CB -0.497 41.538 42.059 -0.040 0.000 1.255 223 L HN 0.215 nan 8.230 nan 0.000 0.498 224 N N 0.589 119.271 118.700 -0.031 0.000 2.094 224 N HA -0.214 4.526 4.740 0.000 0.000 0.191 224 N C 1.894 177.392 175.510 -0.021 0.000 1.023 224 N CA 1.894 54.927 53.050 -0.027 0.000 0.857 224 N CB 0.152 38.620 38.487 -0.032 0.000 1.013 224 N HN 0.134 nan 8.380 nan 0.000 0.426 225 S N -0.231 115.458 115.700 -0.019 0.000 2.370 225 S HA -0.093 4.377 4.470 0.000 0.000 0.226 225 S C 1.921 176.515 174.600 -0.010 0.000 1.033 225 S CA 1.177 59.369 58.200 -0.013 0.000 1.011 225 S CB -0.306 62.888 63.200 -0.011 0.000 0.852 225 S HN 0.349 nan 8.310 nan 0.000 0.457 226 I N 1.029 121.592 120.570 -0.011 0.000 2.202 226 I HA -0.165 4.005 4.170 0.000 0.000 0.242 226 I C 2.047 178.157 176.117 -0.010 0.000 1.091 226 I CA 1.152 62.447 61.300 -0.008 0.000 1.368 226 I CB -0.303 37.693 38.000 -0.006 0.000 1.058 226 I HN 0.202 nan 8.210 nan 0.000 0.410 227 L N 0.345 121.557 121.223 -0.017 0.000 2.131 227 L HA 0.049 4.389 4.340 0.000 0.000 0.206 227 L C 1.421 178.277 176.870 -0.024 0.000 1.087 227 L CA 0.055 54.880 54.840 -0.025 0.000 0.767 227 L CB -0.399 41.638 42.059 -0.036 0.000 0.917 227 L HN 0.139 nan 8.230 nan 0.000 0.441 228 A N 0.491 123.301 122.820 -0.018 0.000 2.404 228 A HA 0.490 4.811 4.320 0.000 0.000 0.273 228 A C 0.609 178.188 177.584 -0.009 0.000 1.144 228 A CA 0.059 52.089 52.037 -0.013 0.000 0.806 228 A CB -0.065 18.931 19.000 -0.006 0.000 1.080 228 A HN 0.229 nan 8.150 nan 0.000 0.509 229 G N 1.210 110.004 108.800 -0.010 0.000 2.651 229 G HA2 0.469 4.429 3.960 0.000 0.000 0.260 229 G HA3 0.469 4.429 3.960 0.000 0.000 0.260 229 G C -0.058 174.841 174.900 -0.003 0.000 1.216 229 G CA -0.143 44.953 45.100 -0.007 0.000 0.913 229 G HN 0.691 nan 8.290 nan 0.000 0.535 230 T N 1.326 115.879 114.554 -0.002 0.000 2.767 230 T HA 0.348 4.698 4.350 0.000 0.000 0.284 230 T C -0.158 174.541 174.700 -0.001 0.000 0.973 230 T CA -0.513 61.587 62.100 -0.000 0.000 0.996 230 T CB 1.508 70.376 68.868 0.000 0.000 0.927 230 T HN 0.459 nan 8.240 nan 0.000 0.456 231 D N 1.470 121.869 120.400 -0.001 0.000 2.301 231 D HA 0.546 5.186 4.640 0.000 0.000 0.287 231 D C 1.147 177.445 176.300 -0.003 0.000 1.179 231 D CA 0.378 54.376 54.000 -0.003 0.000 1.060 231 D CB -0.066 40.732 40.800 -0.004 0.000 1.135 231 D HN 0.855 nan 8.370 nan 0.000 0.531 232 G N 0.000 108.798 108.800 -0.004 0.000 5.446 232 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 232 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 232 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 232 G HN 0.000 nan 8.290 nan 0.000 0.925