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 3fmp_1_B DATA FIRST_RESID 70 DATA SEQUENCE LVDNTNQVEV LQRDPNSPLY SVKSFEELRL KPQLLQGVYA MGFNRPSKIQ DATA SEQUENCE ENALPLMLAE PPQNLIAQSQ SGTGKTAAFV LAMLSQVEPA NKYPQCLCLS DATA SEQUENCE PTYELALQTG KVIEQMGKFY PELKLAYAVR GNKLERGQKI SEQIVIGTPG DATA SEQUENCE TVLDWCSKLK FIDPKKIKVF VLDEADVMIA TQGHQDQSIR IQRMLPRNCQ DATA SEQUENCE MLLFSATFED SVWKFAQKVV PDPNVIKLK 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 70 L HA 0.000 nan 4.340 nan 0.000 0.249 70 L C 0.000 176.869 176.870 -0.001 0.000 1.165 70 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 70 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 71 V N 1.147 121.060 119.914 -0.001 0.000 2.686 71 V HA 0.137 4.256 4.120 -0.000 0.000 0.295 71 V C 0.279 176.370 176.094 -0.005 0.000 1.055 71 V CA -0.320 61.980 62.300 0.000 0.000 1.050 71 V CB 1.016 32.841 31.823 0.004 0.000 0.984 71 V HN 0.578 nan 8.190 nan 0.000 0.482 72 D N 3.263 123.661 120.400 -0.004 0.000 2.399 72 D HA 0.075 4.715 4.640 -0.000 0.000 0.241 72 D C 0.022 176.316 176.300 -0.010 0.000 1.133 72 D CA 0.430 54.425 54.000 -0.007 0.000 0.890 72 D CB 0.558 41.355 40.800 -0.005 0.000 1.201 72 D HN 0.567 nan 8.370 nan 0.000 0.432 73 N N 0.909 119.600 118.700 -0.015 0.000 2.640 73 N HA 0.050 4.790 4.740 -0.000 0.000 0.262 73 N C 0.235 175.732 175.510 -0.022 0.000 1.174 73 N CA -0.227 52.812 53.050 -0.019 0.000 0.791 73 N CB 0.991 39.465 38.487 -0.022 0.000 1.279 73 N HN 0.097 nan 8.380 nan 0.000 0.535 74 T N 0.628 115.170 114.554 -0.020 0.000 2.867 74 T HA 0.004 4.354 4.350 -0.000 0.000 0.268 74 T C 0.764 175.448 174.700 -0.027 0.000 1.057 74 T CA 0.867 62.954 62.100 -0.022 0.000 1.136 74 T CB -0.066 68.791 68.868 -0.018 0.000 0.874 74 T HN 0.515 nan 8.240 nan 0.000 0.466 75 N N 1.146 119.829 118.700 -0.029 0.000 2.371 75 N HA 0.228 4.968 4.740 -0.000 0.000 0.243 75 N C -0.145 175.339 175.510 -0.044 0.000 1.287 75 N CA -0.115 52.913 53.050 -0.036 0.000 0.911 75 N CB 0.502 38.967 38.487 -0.036 0.000 1.142 75 N HN 0.299 nan 8.380 nan 0.000 0.451 76 Q N 0.223 119.991 119.800 -0.053 0.000 2.248 76 Q HA 0.476 4.815 4.340 -0.000 0.000 0.263 76 Q C -0.865 175.091 176.000 -0.073 0.000 1.007 76 Q CA -0.823 54.941 55.803 -0.063 0.000 0.877 76 Q CB 2.045 30.742 28.738 -0.069 0.000 1.315 76 Q HN 0.275 nan 8.270 nan 0.000 0.454 77 V N 1.407 121.272 119.914 -0.082 0.000 2.686 77 V HA 0.187 4.307 4.120 -0.000 0.000 0.295 77 V C -0.453 175.578 176.094 -0.106 0.000 1.057 77 V CA -0.298 61.949 62.300 -0.088 0.000 1.012 77 V CB 1.346 33.123 31.823 -0.078 0.000 1.006 77 V HN 0.709 nan 8.190 nan 0.000 0.477 78 E N 2.122 122.257 120.200 -0.110 0.000 2.176 78 E HA 0.571 4.921 4.350 -0.000 0.000 0.267 78 E C -1.349 175.190 176.600 -0.102 0.000 0.893 78 E CA -0.441 55.892 56.400 -0.113 0.000 0.761 78 E CB 2.186 31.815 29.700 -0.118 0.000 1.133 78 E HN 0.404 nan 8.360 nan 0.000 0.409 79 V N 4.570 124.436 119.914 -0.080 0.000 2.325 79 V HA 0.202 4.322 4.120 -0.000 0.000 0.280 79 V C -0.938 175.166 176.094 0.016 0.000 1.016 79 V CA -0.693 61.594 62.300 -0.022 0.000 0.818 79 V CB 0.674 32.514 31.823 0.028 0.000 1.019 79 V HN 0.563 nan 8.190 nan 0.000 0.434 80 L N 5.322 126.542 121.223 -0.005 0.000 2.334 80 L HA 0.342 4.682 4.340 -0.000 0.000 0.286 80 L C 0.737 177.633 176.870 0.043 0.000 1.108 80 L CA 0.636 55.487 54.840 0.017 0.000 0.875 80 L CB 0.485 42.541 42.059 -0.005 0.000 1.246 80 L HN 0.587 nan 8.230 nan 0.000 0.439 81 Q N 2.830 122.669 119.800 0.066 0.000 2.304 81 Q HA 0.084 4.424 4.340 -0.000 0.000 0.260 81 Q C 1.209 177.230 176.000 0.035 0.000 0.965 81 Q CA -0.317 55.517 55.803 0.052 0.000 0.898 81 Q CB 1.319 30.084 28.738 0.045 0.000 1.196 81 Q HN 0.423 nan 8.270 nan 0.000 0.402 82 R N 2.098 122.614 120.500 0.028 0.000 2.170 82 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 82 R C -0.729 175.581 176.300 0.016 0.000 1.145 82 R CA 1.421 57.536 56.100 0.026 0.000 0.984 82 R CB 0.327 30.639 30.300 0.020 0.000 0.869 82 R HN 0.575 nan 8.270 nan 0.000 0.455 83 D N -0.120 120.283 120.400 0.005 0.000 2.446 83 D HA 0.234 4.873 4.640 -0.000 0.000 0.251 83 D C -1.869 174.428 176.300 -0.004 0.000 1.137 83 D CA -2.004 51.995 54.000 -0.002 0.000 0.890 83 D CB 1.894 42.686 40.800 -0.013 0.000 1.071 83 D HN -0.031 nan 8.370 nan 0.000 0.528 84 P HA -0.105 nan 4.420 nan 0.000 0.216 84 P C 0.348 177.652 177.300 0.007 0.000 1.150 84 P CA 1.018 64.129 63.100 0.017 0.000 0.843 84 P CB 0.330 32.043 31.700 0.021 0.000 0.787 85 N N -0.985 117.713 118.700 -0.003 0.000 2.327 85 N HA 0.112 4.852 4.740 -0.000 0.000 0.231 85 N C -0.307 175.188 175.510 -0.025 0.000 1.130 85 N CA 0.250 53.296 53.050 -0.007 0.000 0.845 85 N CB 0.195 38.680 38.487 -0.003 0.000 1.073 85 N HN 0.006 nan 8.380 nan 0.000 0.496 86 S N 1.387 117.060 115.700 -0.046 0.000 2.569 86 S HA 0.194 4.664 4.470 -0.000 0.000 0.215 86 S C -2.540 171.977 174.600 -0.137 0.000 1.096 86 S CA -0.753 57.405 58.200 -0.070 0.000 1.183 86 S CB 1.020 64.188 63.200 -0.053 0.000 1.324 86 S HN 0.201 nan 8.310 nan 0.000 0.421 87 P HA 0.319 nan 4.420 nan 0.000 0.265 87 P C -0.821 176.213 177.300 -0.443 0.000 1.193 87 P CA -0.232 62.631 63.100 -0.394 0.000 0.765 87 P CB 0.455 32.006 31.700 -0.249 0.000 0.823 88 L N 1.987 122.790 121.223 -0.700 0.000 2.639 88 L HA 0.613 4.953 4.340 -0.000 0.000 0.264 88 L C -1.449 175.116 176.870 -0.509 0.000 0.948 88 L CA -0.856 53.715 54.840 -0.448 0.000 0.912 88 L CB 1.123 43.055 42.059 -0.212 0.000 1.294 88 L HN 0.255 nan 8.230 nan 0.000 0.412 89 Y N 0.791 121.083 120.300 -0.012 0.000 2.677 89 Y HA 0.797 5.347 4.550 -0.000 0.000 0.334 89 Y C 0.670 176.555 175.900 -0.024 0.000 1.154 89 Y CA -1.276 56.813 58.100 -0.018 0.000 1.070 89 Y CB 1.339 39.786 38.460 -0.021 0.000 1.294 89 Y HN 0.853 nan 8.280 nan 0.000 0.475 90 S N 0.450 116.252 115.700 0.171 0.000 3.551 90 S HA -0.076 4.394 4.470 -0.000 0.000 0.547 90 S C -1.240 173.374 174.600 0.022 0.000 0.699 90 S CA -0.088 58.152 58.200 0.067 0.000 1.399 90 S CB -1.201 62.032 63.200 0.056 0.000 0.922 90 S HN 0.747 nan 8.310 nan 0.000 0.818 91 V N 6.216 126.120 119.914 -0.016 0.000 2.407 91 V HA 0.377 4.497 4.120 -0.000 0.000 0.278 91 V C 1.095 177.130 176.094 -0.099 0.000 1.037 91 V CA -0.261 62.008 62.300 -0.051 0.000 0.900 91 V CB 1.647 33.428 31.823 -0.069 0.000 0.983 91 V HN 0.722 nan 8.190 nan 0.000 0.459 92 K N 2.852 123.201 120.400 -0.084 0.000 2.493 92 K HA 0.309 4.629 4.320 -0.000 0.000 0.207 92 K C 0.193 176.721 176.600 -0.121 0.000 1.033 92 K CA 0.036 56.263 56.287 -0.099 0.000 1.161 92 K CB 0.583 33.051 32.500 -0.052 0.000 0.873 92 K HN 0.815 nan 8.250 nan 0.000 0.491 93 S N -1.759 113.836 115.700 -0.174 0.000 2.578 93 S HA 0.280 4.750 4.470 -0.000 0.000 0.272 93 S C -0.193 174.290 174.600 -0.194 0.000 1.145 93 S CA -0.872 57.243 58.200 -0.141 0.000 0.835 93 S CB 0.161 63.367 63.200 0.010 0.000 1.104 93 S HN 0.026 nan 8.310 nan 0.000 0.458 94 F N 1.001 120.991 119.950 0.067 0.000 2.512 94 F HA 0.236 4.763 4.527 -0.001 0.000 0.296 94 F C 2.148 177.968 175.800 0.034 0.000 1.110 94 F CA 0.416 58.445 58.000 0.048 0.000 1.446 94 F CB -0.200 38.830 39.000 0.049 0.000 1.092 94 F HN 0.578 nan 8.300 nan 0.000 0.554 95 E N 0.583 120.916 120.200 0.221 0.000 2.152 95 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 95 E C 1.828 178.482 176.600 0.089 0.000 0.983 95 E CA 0.938 57.425 56.400 0.146 0.000 0.818 95 E CB -0.345 29.443 29.700 0.148 0.000 0.758 95 E HN 0.388 nan 8.360 nan 0.000 0.467 96 E N 0.384 120.624 120.200 0.066 0.000 2.171 96 E HA -0.184 4.165 4.350 -0.000 0.000 0.197 96 E C 1.770 178.392 176.600 0.038 0.000 0.997 96 E CA 0.796 57.219 56.400 0.037 0.000 0.810 96 E CB -0.144 29.563 29.700 0.012 0.000 0.738 96 E HN 0.267 nan 8.360 nan 0.000 0.467 97 L N 0.019 121.274 121.223 0.053 0.000 2.275 97 L HA -0.040 4.299 4.340 -0.000 0.000 0.215 97 L C 0.373 177.275 176.870 0.053 0.000 1.119 97 L CA 0.568 55.442 54.840 0.055 0.000 0.790 97 L CB -0.351 41.759 42.059 0.085 0.000 0.919 97 L HN 0.147 nan 8.230 nan 0.000 0.443 98 R N -0.769 119.761 120.500 0.051 0.000 3.418 98 R HA -0.143 4.196 4.340 -0.000 0.000 0.274 98 R C -0.570 175.751 176.300 0.034 0.000 1.108 98 R CA 0.027 56.148 56.100 0.036 0.000 0.741 98 R CB -2.791 27.527 30.300 0.029 0.000 1.223 98 R HN 0.227 nan 8.270 nan 0.000 0.434 99 L N 1.270 122.516 121.223 0.038 0.000 2.417 99 L HA 0.221 4.561 4.340 -0.000 0.000 0.268 99 L C 1.062 177.933 176.870 0.002 0.000 1.158 99 L CA -0.342 54.519 54.840 0.036 0.000 0.819 99 L CB 0.438 42.523 42.059 0.042 0.000 1.112 99 L HN 0.031 nan 8.230 nan 0.000 0.458 100 K N 2.801 123.202 120.400 0.001 0.000 2.569 100 K HA -0.116 4.204 4.320 -0.000 0.000 0.280 100 K C -1.585 174.964 176.600 -0.085 0.000 0.984 100 K CA -0.680 55.576 56.287 -0.051 0.000 1.064 100 K CB 0.114 32.560 32.500 -0.091 0.000 0.866 100 K HN 0.337 nan 8.250 nan 0.000 0.492 101 P HA -0.246 nan 4.420 nan 0.000 0.215 101 P C 1.002 178.215 177.300 -0.146 0.000 1.153 101 P CA 1.284 64.318 63.100 -0.110 0.000 0.853 101 P CB 0.146 31.788 31.700 -0.097 0.000 0.788 102 Q N -1.062 118.632 119.800 -0.177 0.000 2.297 102 Q HA -0.083 4.257 4.340 -0.000 0.000 0.204 102 Q C 1.939 177.924 176.000 -0.026 0.000 0.962 102 Q CA 0.994 56.709 55.803 -0.146 0.000 0.879 102 Q CB -1.321 27.291 28.738 -0.210 0.000 0.947 102 Q HN 0.243 nan 8.270 nan 0.000 0.462 103 L N 1.077 122.272 121.223 -0.046 0.000 2.068 103 L HA -0.019 4.321 4.340 -0.000 0.000 0.204 103 L C 2.110 178.965 176.870 -0.026 0.000 1.076 103 L CA 1.257 56.161 54.840 0.106 0.000 0.753 103 L CB -1.195 40.962 42.059 0.164 0.000 0.910 103 L HN 0.266 nan 8.230 nan 0.000 0.439 104 L N -0.242 120.901 121.223 -0.133 0.000 2.187 104 L HA -0.198 4.141 4.340 -0.000 0.000 0.213 104 L C 2.425 178.964 176.870 -0.551 0.000 1.100 104 L CA 1.852 56.491 54.840 -0.335 0.000 0.765 104 L CB -0.896 40.981 42.059 -0.302 0.000 0.904 104 L HN 0.474 nan 8.230 nan 0.000 0.437 105 Q N -0.134 119.477 119.800 -0.315 0.000 2.016 105 Q HA -0.047 4.293 4.340 -0.000 0.000 0.200 105 Q C 2.220 178.194 176.000 -0.044 0.000 0.978 105 Q CA 2.050 57.699 55.803 -0.257 0.000 0.833 105 Q CB -1.080 27.407 28.738 -0.419 0.000 0.895 105 Q HN 0.495 nan 8.270 nan 0.000 0.427 106 G N -0.072 108.839 108.800 0.185 0.000 2.547 106 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.221 106 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.221 106 G C 1.450 176.328 174.900 -0.037 0.000 1.140 106 G CA 1.534 46.773 45.100 0.231 0.000 0.760 106 G HN 0.329 nan 8.290 nan 0.000 0.583 107 V N -0.081 119.729 119.914 -0.172 0.000 2.261 107 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 107 V C 2.470 178.430 176.094 -0.223 0.000 1.047 107 V CA 1.682 63.802 62.300 -0.301 0.000 1.015 107 V CB -0.807 30.739 31.823 -0.462 0.000 0.642 107 V HN 0.377 nan 8.190 nan 0.000 0.446 108 Y N 0.985 121.184 120.300 -0.169 0.000 2.053 108 Y HA -0.263 4.287 4.550 -0.000 0.000 0.277 108 Y C 2.693 178.525 175.900 -0.114 0.000 1.159 108 Y CA 1.007 59.036 58.100 -0.117 0.000 1.125 108 Y CB -1.684 36.727 38.460 -0.081 0.000 0.969 108 Y HN 0.200 nan 8.280 nan 0.000 0.492 109 A N 0.213 123.101 122.820 0.114 0.000 1.954 109 A HA -0.294 4.026 4.320 -0.000 0.000 0.222 109 A C 2.213 179.753 177.584 -0.072 0.000 1.199 109 A CA 2.474 54.555 52.037 0.073 0.000 0.657 109 A CB -0.991 18.130 19.000 0.201 0.000 0.823 109 A HN 0.508 nan 8.150 nan 0.000 0.463 110 M N -1.249 118.200 119.600 -0.252 0.000 2.682 110 M HA 0.127 4.607 4.480 -0.000 0.000 0.235 110 M C 1.395 177.487 176.300 -0.347 0.000 1.114 110 M CA 0.786 55.813 55.300 -0.455 0.000 1.053 110 M CB -0.349 31.636 32.600 -1.025 0.000 1.599 110 M HN 0.739 nan 8.290 nan 0.000 0.520 111 G N 0.805 109.523 108.800 -0.136 0.000 2.155 111 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.257 111 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.257 111 G C -0.138 174.880 174.900 0.196 0.000 0.983 111 G CA -0.371 44.742 45.100 0.021 0.000 0.676 111 G HN 0.351 nan 8.290 nan 0.000 0.528 112 F N 0.876 120.826 119.950 0.000 0.000 2.443 112 F HA 0.381 4.908 4.527 -0.001 0.000 0.353 112 F C 1.261 177.103 175.800 0.069 0.000 1.101 112 F CA -0.811 57.187 58.000 -0.004 0.000 1.226 112 F CB 0.929 39.815 39.000 -0.189 0.000 1.140 112 F HN 0.178 nan 8.300 nan 0.000 0.557 113 N N 1.478 120.401 118.700 0.372 0.000 2.820 113 N HA 0.083 4.823 4.740 -0.000 0.000 0.236 113 N C -0.068 175.691 175.510 0.416 0.000 1.023 113 N CA 0.111 53.342 53.050 0.301 0.000 1.062 113 N CB 0.723 39.319 38.487 0.182 0.000 1.582 113 N HN 0.289 nan 8.380 nan 0.000 0.485 114 R N 1.307 122.010 120.500 0.339 0.000 2.711 114 R HA 0.531 4.871 4.340 -0.000 0.000 0.284 114 R C -2.506 173.861 176.300 0.112 0.000 0.968 114 R CA -1.975 54.242 56.100 0.196 0.000 0.924 114 R CB 0.944 31.278 30.300 0.058 0.000 1.162 114 R HN 0.234 nan 8.270 nan 0.000 0.465 115 P HA -0.036 nan 4.420 nan 0.000 0.269 115 P C -0.002 177.193 177.300 -0.175 0.000 1.217 115 P CA 0.063 62.882 63.100 -0.468 0.000 0.783 115 P CB 0.494 31.778 31.700 -0.694 0.000 0.898 116 S N 1.109 116.730 115.700 -0.132 0.000 2.632 116 S HA 0.241 4.711 4.470 -0.000 0.000 0.267 116 S C 1.318 175.868 174.600 -0.083 0.000 1.276 116 S CA -0.351 57.791 58.200 -0.097 0.000 0.998 116 S CB 0.923 64.063 63.200 -0.100 0.000 0.953 116 S HN 0.228 nan 8.310 nan 0.000 0.547 117 K N 0.806 121.169 120.400 -0.061 0.000 2.049 117 K HA -0.177 4.143 4.320 -0.000 0.000 0.219 117 K C 1.636 178.210 176.600 -0.043 0.000 1.056 117 K CA 2.198 58.455 56.287 -0.051 0.000 0.946 117 K CB -1.058 31.418 32.500 -0.041 0.000 0.723 117 K HN 0.686 nan 8.250 nan 0.000 0.453 118 I N 0.868 121.421 120.570 -0.028 0.000 2.394 118 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 118 I C 2.114 178.236 176.117 0.008 0.000 1.136 118 I CA 1.381 62.680 61.300 -0.001 0.000 1.425 118 I CB -0.196 37.822 38.000 0.030 0.000 1.079 118 I HN 0.310 nan 8.210 nan 0.000 0.425 119 Q N -0.312 119.477 119.800 -0.018 0.000 2.123 119 Q HA -0.173 4.166 4.340 -0.000 0.000 0.199 119 Q C 2.048 178.024 176.000 -0.041 0.000 0.966 119 Q CA 1.180 56.973 55.803 -0.016 0.000 0.845 119 Q CB -0.112 28.597 28.738 -0.048 0.000 0.907 119 Q HN 0.503 nan 8.270 nan 0.000 0.439 120 E N 0.630 120.786 120.200 -0.073 0.000 2.114 120 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 120 E C 1.330 177.921 176.600 -0.015 0.000 1.008 120 E CA 1.646 58.003 56.400 -0.072 0.000 0.810 120 E CB -0.148 29.512 29.700 -0.068 0.000 0.739 120 E HN 0.440 nan 8.360 nan 0.000 0.456 121 N N -0.310 118.394 118.700 0.007 0.000 2.432 121 N HA 0.050 4.790 4.740 -0.000 0.000 0.174 121 N C 1.610 177.155 175.510 0.058 0.000 1.037 121 N CA 0.652 53.732 53.050 0.049 0.000 0.892 121 N CB 0.106 38.612 38.487 0.033 0.000 1.049 121 N HN 0.075 nan 8.380 nan 0.000 0.442 122 A N 1.299 124.152 122.820 0.054 0.000 1.858 122 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 122 A C 2.030 179.665 177.584 0.085 0.000 1.190 122 A CA 1.041 53.128 52.037 0.084 0.000 0.617 122 A CB -0.881 18.199 19.000 0.133 0.000 0.827 122 A HN 0.156 nan 8.150 nan 0.000 0.443 123 L N -0.442 120.824 121.223 0.071 0.000 2.083 123 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 123 L C -0.509 176.397 176.870 0.059 0.000 1.083 123 L CA 1.309 56.194 54.840 0.074 0.000 0.752 123 L CB -1.658 40.435 42.059 0.058 0.000 0.899 123 L HN 0.258 nan 8.230 nan 0.000 0.433 124 P HA -0.194 nan 4.420 nan 0.000 0.214 124 P C 1.960 179.278 177.300 0.030 0.000 1.163 124 P CA 1.462 64.579 63.100 0.029 0.000 0.889 124 P CB 0.043 31.757 31.700 0.023 0.000 0.790 125 L N -2.037 119.207 121.223 0.035 0.000 1.970 125 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 125 L C 2.707 179.605 176.870 0.046 0.000 1.071 125 L CA 1.861 56.719 54.840 0.031 0.000 0.751 125 L CB -0.988 41.092 42.059 0.035 0.000 0.889 125 L HN -0.089 nan 8.230 nan 0.000 0.432 126 M N -0.960 118.682 119.600 0.070 0.000 2.149 126 M HA -0.200 4.280 4.480 -0.000 0.000 0.261 126 M C 1.579 177.928 176.300 0.082 0.000 1.064 126 M CA 1.691 57.046 55.300 0.092 0.000 1.102 126 M CB -0.127 32.555 32.600 0.136 0.000 1.369 126 M HN 0.179 nan 8.290 nan 0.000 0.408 127 L N -0.503 120.763 121.223 0.072 0.000 2.741 127 L HA 0.333 4.673 4.340 -0.000 0.000 0.237 127 L C 0.873 177.771 176.870 0.046 0.000 1.178 127 L CA -0.862 54.017 54.840 0.065 0.000 0.973 127 L CB -0.422 41.680 42.059 0.072 0.000 1.255 127 L HN 0.078 nan 8.230 nan 0.000 0.498 128 A N 0.421 123.263 122.820 0.036 0.000 2.475 128 A HA 0.112 4.432 4.320 -0.000 0.000 0.239 128 A C 0.265 177.864 177.584 0.025 0.000 1.087 128 A CA 0.223 52.273 52.037 0.021 0.000 0.779 128 A CB 0.134 19.141 19.000 0.012 0.000 1.036 128 A HN 0.357 nan 8.150 nan 0.000 0.506 129 E N 1.297 121.507 120.200 0.017 0.000 2.183 129 E HA 0.336 4.686 4.350 -0.000 0.000 0.250 129 E C -2.039 174.568 176.600 0.013 0.000 0.901 129 E CA -1.510 54.901 56.400 0.018 0.000 0.741 129 E CB 0.828 30.537 29.700 0.016 0.000 1.182 129 E HN 0.639 nan 8.360 nan 0.000 0.425 130 P HA 0.290 nan 4.420 nan 0.000 0.275 130 P C -2.722 174.593 177.300 0.026 0.000 1.266 130 P CA -1.486 61.628 63.100 0.023 0.000 0.793 130 P CB -0.096 31.617 31.700 0.022 0.000 1.074 131 P HA 0.205 nan 4.420 nan 0.000 0.274 131 P C -0.454 176.868 177.300 0.036 0.000 1.237 131 P CA -0.036 63.089 63.100 0.042 0.000 0.793 131 P CB 0.503 32.237 31.700 0.057 0.000 0.977 132 Q N 0.955 120.777 119.800 0.037 0.000 2.297 132 Q HA 0.374 4.713 4.340 -0.000 0.000 0.268 132 Q C -0.394 175.626 176.000 0.035 0.000 1.045 132 Q CA -0.936 54.884 55.803 0.029 0.000 0.861 132 Q CB 1.196 29.946 28.738 0.020 0.000 1.344 132 Q HN 0.370 nan 8.270 nan 0.000 0.452 133 N N 0.681 119.396 118.700 0.026 0.000 2.445 133 N HA 0.540 5.279 4.740 -0.000 0.000 0.264 133 N C -1.098 174.412 175.510 -0.001 0.000 1.227 133 N CA -0.286 52.776 53.050 0.019 0.000 0.963 133 N CB 0.600 39.097 38.487 0.017 0.000 1.188 133 N HN 0.346 nan 8.380 nan 0.000 0.491 134 L N 0.417 121.617 121.223 -0.039 0.000 2.505 134 L HA 0.576 4.916 4.340 -0.000 0.000 0.259 134 L C -1.721 175.042 176.870 -0.179 0.000 0.952 134 L CA -0.342 54.443 54.840 -0.092 0.000 0.840 134 L CB 1.567 43.562 42.059 -0.106 0.000 1.358 134 L HN 0.497 nan 8.230 nan 0.000 0.409 135 I N 3.886 124.377 120.570 -0.131 0.000 2.389 135 I HA 0.794 4.963 4.170 -0.000 0.000 0.288 135 I C -0.402 175.604 176.117 -0.186 0.000 0.999 135 I CA -0.590 60.641 61.300 -0.114 0.000 1.129 135 I CB 1.851 39.947 38.000 0.160 0.000 1.288 135 I HN 0.785 nan 8.210 nan 0.000 0.444 136 A N 6.199 128.838 122.820 -0.302 0.000 2.393 136 A HA 0.629 4.949 4.320 -0.000 0.000 0.306 136 A C -0.999 176.527 177.584 -0.096 0.000 1.050 136 A CA -0.527 51.370 52.037 -0.234 0.000 0.724 136 A CB 2.023 20.850 19.000 -0.288 0.000 1.248 136 A HN 0.648 nan 8.150 nan 0.000 0.424 137 Q N 1.782 121.495 119.800 -0.144 0.000 2.394 137 Q HA 0.544 4.884 4.340 -0.000 0.000 0.261 137 Q C -1.106 174.865 176.000 -0.047 0.000 1.023 137 Q CA -0.127 55.607 55.803 -0.115 0.000 0.720 137 Q CB 1.297 29.775 28.738 -0.434 0.000 1.241 137 Q HN 1.070 nan 8.270 nan 0.000 0.483 138 S N 2.162 117.893 115.700 0.050 0.000 2.556 138 S HA 0.494 4.964 4.470 -0.000 0.000 0.271 138 S C -0.526 174.115 174.600 0.067 0.000 1.135 138 S CA -0.832 57.393 58.200 0.042 0.000 0.858 138 S CB 1.597 64.822 63.200 0.043 0.000 1.114 138 S HN 0.616 nan 8.310 nan 0.000 0.468 139 Q N 1.423 121.249 119.800 0.044 0.000 2.500 139 Q HA 0.590 4.929 4.340 -0.000 0.000 0.215 139 Q C -0.399 175.629 176.000 0.047 0.000 1.062 139 Q CA -0.649 55.182 55.803 0.047 0.000 0.996 139 Q CB 0.080 28.836 28.738 0.030 0.000 1.239 139 Q HN 0.593 nan 8.270 nan 0.000 0.578 140 S N 0.036 115.762 115.700 0.044 0.000 2.549 140 S HA 0.387 4.857 4.470 -0.000 0.000 0.286 140 S C 0.829 175.444 174.600 0.024 0.000 1.314 140 S CA 0.286 58.509 58.200 0.038 0.000 1.062 140 S CB 0.257 63.479 63.200 0.037 0.000 0.865 140 S HN 1.086 nan 8.310 nan 0.000 0.498 141 G N 2.361 111.172 108.800 0.018 0.000 2.149 141 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.235 141 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.235 141 G C 0.451 175.349 174.900 -0.003 0.000 1.018 141 G CA 0.313 45.418 45.100 0.007 0.000 0.728 141 G HN 0.696 nan 8.290 nan 0.000 0.508 142 T N -0.966 113.587 114.554 -0.001 0.000 3.034 142 T HA 0.436 4.786 4.350 -0.000 0.000 0.248 142 T C 1.982 176.663 174.700 -0.032 0.000 1.040 142 T CA 1.530 63.625 62.100 -0.008 0.000 1.107 142 T CB 0.359 69.236 68.868 0.015 0.000 0.932 142 T HN 1.960 nan 8.240 nan 0.000 0.474 143 G N 1.564 110.339 108.800 -0.040 0.000 2.145 143 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.145 143 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.145 143 G C 0.698 175.552 174.900 -0.076 0.000 1.017 143 G CA 0.280 45.329 45.100 -0.086 0.000 0.682 143 G HN 0.336 nan 8.290 nan 0.000 0.504 144 K N 0.352 120.734 120.400 -0.030 0.000 2.001 144 K HA -0.095 4.225 4.320 -0.000 0.000 0.214 144 K C 2.769 179.169 176.600 -0.333 0.000 1.050 144 K CA 2.622 58.894 56.287 -0.026 0.000 0.934 144 K CB -0.531 32.019 32.500 0.082 0.000 0.718 144 K HN 0.438 nan 8.250 nan 0.000 0.443 145 T N 0.769 115.047 114.554 -0.460 0.000 2.622 145 T HA -0.237 4.113 4.350 -0.000 0.000 0.266 145 T C 1.986 176.101 174.700 -0.975 0.000 1.047 145 T CA 1.527 62.956 62.100 -1.117 0.000 1.159 145 T CB -0.751 67.790 68.868 -0.545 0.000 0.863 145 T HN 0.347 nan 8.240 nan 0.000 0.422 146 A N 2.148 124.723 122.820 -0.409 0.000 1.869 146 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 146 A C 2.774 180.243 177.584 -0.192 0.000 1.203 146 A CA 2.683 54.614 52.037 -0.177 0.000 0.638 146 A CB -1.523 17.445 19.000 -0.054 0.000 0.831 146 A HN 0.616 nan 8.150 nan 0.000 0.450 147 A N -0.452 122.272 122.820 -0.160 0.000 1.927 147 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 147 A C 2.031 179.631 177.584 0.026 0.000 1.185 147 A CA 2.121 54.152 52.037 -0.010 0.000 0.639 147 A CB -0.970 18.081 19.000 0.086 0.000 0.820 147 A HN 1.175 nan 8.150 nan 0.000 0.451 148 F N -1.413 118.479 119.950 -0.096 0.000 2.387 148 F HA 0.144 4.671 4.527 -0.000 0.000 0.294 148 F C 1.827 177.597 175.800 -0.050 0.000 1.093 148 F CA 0.586 58.539 58.000 -0.078 0.000 1.420 148 F CB -1.088 37.767 39.000 -0.241 0.000 1.086 148 F HN -0.057 nan 8.300 nan 0.000 0.531 149 V N 1.674 121.393 119.914 -0.325 0.000 2.363 149 V HA -0.348 3.772 4.120 -0.000 0.000 0.254 149 V C 2.591 178.674 176.094 -0.019 0.000 1.074 149 V CA 2.253 64.464 62.300 -0.147 0.000 1.069 149 V CB -0.801 30.888 31.823 -0.224 0.000 0.659 149 V HN 0.493 nan 8.190 nan 0.000 0.455 150 L N -0.671 120.559 121.223 0.012 0.000 1.973 150 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 150 L C 2.729 179.657 176.870 0.095 0.000 1.073 150 L CA 1.643 56.525 54.840 0.071 0.000 0.746 150 L CB -0.880 41.244 42.059 0.108 0.000 0.891 150 L HN 0.342 nan 8.230 nan 0.000 0.433 151 A N 0.027 122.926 122.820 0.132 0.000 1.916 151 A HA -0.390 3.929 4.320 -0.000 0.000 0.224 151 A C 2.212 179.867 177.584 0.118 0.000 1.366 151 A CA 3.007 55.134 52.037 0.151 0.000 0.692 151 A CB -0.881 18.250 19.000 0.219 0.000 0.841 151 A HN 0.466 nan 8.150 nan 0.000 0.480 152 M N -1.162 118.505 119.600 0.111 0.000 2.062 152 M HA -0.045 4.434 4.480 -0.000 0.000 0.259 152 M C 2.265 178.576 176.300 0.018 0.000 1.076 152 M CA 1.629 56.970 55.300 0.068 0.000 1.122 152 M CB -0.614 32.022 32.600 0.059 0.000 1.312 152 M HN 0.386 nan 8.290 nan 0.000 0.412 153 L N 0.428 121.633 121.223 -0.030 0.000 2.089 153 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 153 L C 2.604 179.497 176.870 0.038 0.000 1.079 153 L CA 1.583 56.342 54.840 -0.135 0.000 0.758 153 L CB -1.029 40.914 42.059 -0.192 0.000 0.891 153 L HN 0.471 nan 8.230 nan 0.000 0.433 154 S N -1.796 113.966 115.700 0.103 0.000 2.607 154 S HA -0.063 4.407 4.470 -0.000 0.000 0.224 154 S C 1.630 176.298 174.600 0.114 0.000 0.969 154 S CA 0.285 58.571 58.200 0.143 0.000 0.927 154 S CB 0.071 63.344 63.200 0.121 0.000 0.772 154 S HN 0.442 nan 8.310 nan 0.000 0.533 155 Q N 0.560 120.412 119.800 0.087 0.000 2.350 155 Q HA 0.304 4.643 4.340 -0.000 0.000 0.225 155 Q C -0.065 175.973 176.000 0.064 0.000 0.878 155 Q CA 0.178 56.027 55.803 0.075 0.000 0.935 155 Q CB 0.825 29.605 28.738 0.070 0.000 1.099 155 Q HN 0.478 nan 8.270 nan 0.000 0.527 156 V N 2.799 122.742 119.914 0.049 0.000 2.455 156 V HA 0.105 4.225 4.120 -0.000 0.000 0.273 156 V C 0.169 176.299 176.094 0.061 0.000 1.045 156 V CA -0.444 61.861 62.300 0.009 0.000 0.976 156 V CB 0.997 32.772 31.823 -0.080 0.000 0.993 156 V HN 0.085 nan 8.190 nan 0.000 0.475 157 E N 8.053 128.264 120.200 0.017 0.000 2.014 157 E HA 0.345 4.695 4.350 -0.000 0.000 0.275 157 E C -2.083 174.508 176.600 -0.015 0.000 0.997 157 E CA -2.132 54.283 56.400 0.026 0.000 0.804 157 E CB 1.645 31.343 29.700 -0.002 0.000 1.090 157 E HN 0.318 nan 8.360 nan 0.000 0.401 158 P HA -0.191 nan 4.420 nan 0.000 0.215 158 P C 0.880 178.163 177.300 -0.029 0.000 1.153 158 P CA 1.893 65.004 63.100 0.019 0.000 0.853 158 P CB 0.141 31.905 31.700 0.106 0.000 0.788 159 A N -1.061 121.752 122.820 -0.012 0.000 2.084 159 A HA -0.172 4.148 4.320 -0.000 0.000 0.221 159 A C 0.898 178.449 177.584 -0.054 0.000 1.161 159 A CA 1.342 53.368 52.037 -0.018 0.000 0.653 159 A CB -1.254 17.746 19.000 -0.000 0.000 0.802 159 A HN 0.210 nan 8.150 nan 0.000 0.457 160 N N 0.980 119.599 118.700 -0.134 0.000 2.469 160 N HA 0.239 4.979 4.740 -0.000 0.000 0.239 160 N C -0.835 174.401 175.510 -0.456 0.000 1.053 160 N CA 0.068 52.942 53.050 -0.294 0.000 0.937 160 N CB 0.919 39.144 38.487 -0.437 0.000 1.163 160 N HN 0.299 nan 8.380 nan 0.000 0.509 161 K N 2.952 123.227 120.400 -0.209 0.000 2.278 161 K HA 0.119 4.439 4.320 -0.000 0.000 0.237 161 K C -0.871 175.732 176.600 0.006 0.000 1.229 161 K CA -0.223 56.005 56.287 -0.098 0.000 1.155 161 K CB -0.605 31.896 32.500 0.001 0.000 1.590 161 K HN 0.557 nan 8.250 nan 0.000 0.290 162 Y N -2.610 117.702 120.300 0.020 0.000 2.620 162 Y HA 0.319 4.869 4.550 -0.000 0.000 0.331 162 Y C -3.317 172.604 175.900 0.035 0.000 1.173 162 Y CA -3.552 54.563 58.100 0.025 0.000 1.076 162 Y CB 0.349 38.824 38.460 0.025 0.000 1.336 162 Y HN 0.044 nan 8.280 nan 0.000 0.459 163 P HA 0.172 nan 4.420 nan 0.000 0.264 163 P C -0.513 176.919 177.300 0.221 0.000 1.193 163 P CA 0.384 63.588 63.100 0.173 0.000 0.763 163 P CB 0.835 32.647 31.700 0.187 0.000 0.810 164 Q N 0.438 120.307 119.800 0.114 0.000 2.210 164 Q HA 0.212 4.552 4.340 -0.000 0.000 0.252 164 Q C -0.326 175.730 176.000 0.094 0.000 0.811 164 Q CA 0.293 56.167 55.803 0.117 0.000 0.953 164 Q CB 0.710 29.473 28.738 0.042 0.000 1.136 164 Q HN 0.403 nan 8.270 nan 0.000 0.491 165 C N 1.079 120.424 119.300 0.074 0.000 2.626 165 C HA 0.674 5.134 4.460 -0.000 0.000 0.310 165 C C -0.970 174.066 174.990 0.077 0.000 1.191 165 C CA -0.782 58.281 59.018 0.074 0.000 1.517 165 C CB 1.616 29.378 27.740 0.036 0.000 2.102 165 C HN 0.391 nan 8.230 nan 0.000 0.479 166 L N 2.746 124.032 121.223 0.105 0.000 2.438 166 L HA 0.668 5.008 4.340 -0.000 0.000 0.270 166 L C -1.205 175.671 176.870 0.011 0.000 0.972 166 L CA -0.061 54.846 54.840 0.111 0.000 0.831 166 L CB 1.431 43.642 42.059 0.254 0.000 1.273 166 L HN 0.883 nan 8.230 nan 0.000 0.405 167 C N 6.771 126.032 119.300 -0.065 0.000 2.356 167 C HA 0.489 4.948 4.460 -0.000 0.000 0.324 167 C C -0.332 174.552 174.990 -0.177 0.000 1.167 167 C CA -0.691 58.227 59.018 -0.167 0.000 1.420 167 C CB 0.116 27.792 27.740 -0.107 0.000 2.036 167 C HN 0.730 nan 8.230 nan 0.000 0.435 168 L N 5.686 126.761 121.223 -0.247 0.000 2.281 168 L HA 0.426 4.766 4.340 -0.000 0.000 0.285 168 L C 0.516 177.300 176.870 -0.142 0.000 1.074 168 L CA 0.348 55.080 54.840 -0.179 0.000 0.817 168 L CB 1.264 43.217 42.059 -0.176 0.000 1.168 168 L HN 0.665 nan 8.230 nan 0.000 0.434 169 S N 4.029 119.676 115.700 -0.088 0.000 2.578 169 S HA 0.467 4.937 4.470 -0.000 0.000 0.301 169 S C -1.654 172.962 174.600 0.026 0.000 1.091 169 S CA -1.019 57.166 58.200 -0.025 0.000 1.032 169 S CB 2.190 65.385 63.200 -0.009 0.000 1.064 169 S HN 0.481 nan 8.310 nan 0.000 0.508 170 P HA 0.060 nan 4.420 nan 0.000 0.222 170 P C 0.421 177.854 177.300 0.221 0.000 1.157 170 P CA 0.694 63.916 63.100 0.203 0.000 0.816 170 P CB -0.088 31.705 31.700 0.155 0.000 0.813 171 T N -4.813 109.828 114.554 0.145 0.000 2.942 171 T HA 0.279 4.629 4.350 -0.000 0.000 0.289 171 T C 0.654 175.452 174.700 0.164 0.000 1.044 171 T CA -0.702 61.493 62.100 0.158 0.000 1.023 171 T CB 1.092 70.036 68.868 0.126 0.000 1.123 171 T HN -0.106 nan 8.240 nan 0.000 0.512 172 Y N 1.473 121.807 120.300 0.056 0.000 2.224 172 Y HA -0.052 4.498 4.550 -0.000 0.000 0.289 172 Y C 2.045 177.976 175.900 0.052 0.000 1.146 172 Y CA 1.811 59.940 58.100 0.049 0.000 1.182 172 Y CB -0.148 38.336 38.460 0.040 0.000 0.983 172 Y HN 0.805 nan 8.280 nan 0.000 0.524 173 E N -0.715 119.579 120.200 0.156 0.000 2.489 173 E HA 0.017 4.366 4.350 -0.000 0.000 0.193 173 E C 0.873 177.482 176.600 0.014 0.000 1.057 173 E CA 0.250 56.693 56.400 0.072 0.000 0.866 173 E CB 0.181 29.980 29.700 0.166 0.000 0.916 173 E HN 0.404 nan 8.360 nan 0.000 0.500 174 L N -0.173 121.061 121.223 0.018 0.000 2.717 174 L HA 0.262 4.601 4.340 -0.000 0.000 0.239 174 L C 2.105 178.980 176.870 0.008 0.000 1.086 174 L CA 0.543 55.396 54.840 0.022 0.000 0.897 174 L CB -0.213 41.875 42.059 0.049 0.000 1.214 174 L HN 0.052 nan 8.230 nan 0.000 0.508 175 A N 0.056 122.865 122.820 -0.017 0.000 1.877 175 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 175 A C 2.190 179.803 177.584 0.049 0.000 1.186 175 A CA 1.641 53.670 52.037 -0.013 0.000 0.620 175 A CB -0.651 18.330 19.000 -0.032 0.000 0.822 175 A HN 0.315 nan 8.150 nan 0.000 0.443 176 L N -1.120 120.085 121.223 -0.031 0.000 2.093 176 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 176 L C 2.893 179.778 176.870 0.025 0.000 1.085 176 L CA 1.806 56.646 54.840 0.000 0.000 0.755 176 L CB -0.607 41.325 42.059 -0.212 0.000 0.904 176 L HN 0.589 nan 8.230 nan 0.000 0.435 177 Q N -0.361 119.438 119.800 -0.002 0.000 2.083 177 Q HA -0.159 4.181 4.340 -0.000 0.000 0.198 177 Q C 2.045 178.051 176.000 0.010 0.000 0.969 177 Q CA 1.839 57.644 55.803 0.003 0.000 0.838 177 Q CB 0.156 28.896 28.738 0.004 0.000 0.900 177 Q HN 0.378 nan 8.270 nan 0.000 0.436 178 T N -0.287 114.280 114.554 0.021 0.000 2.915 178 T HA -0.071 4.279 4.350 -0.000 0.000 0.269 178 T C 1.478 176.181 174.700 0.005 0.000 1.071 178 T CA 0.888 62.996 62.100 0.013 0.000 1.132 178 T CB -0.452 68.456 68.868 0.067 0.000 0.878 178 T HN 0.559 nan 8.240 nan 0.000 0.479 179 G N 2.190 111.020 108.800 0.050 0.000 2.514 179 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 179 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 179 G C 1.533 176.466 174.900 0.056 0.000 1.198 179 G CA 0.908 46.061 45.100 0.087 0.000 0.780 179 G HN 0.438 nan 8.290 nan 0.000 0.565 180 K N -0.016 120.412 120.400 0.047 0.000 2.089 180 K HA -0.121 4.199 4.320 -0.000 0.000 0.210 180 K C 2.555 179.132 176.600 -0.038 0.000 1.048 180 K CA 1.479 57.765 56.287 -0.002 0.000 0.926 180 K CB -0.449 32.042 32.500 -0.015 0.000 0.714 180 K HN 0.269 nan 8.250 nan 0.000 0.448 181 V N 1.704 121.591 119.914 -0.046 0.000 2.343 181 V HA -0.249 3.870 4.120 -0.000 0.000 0.247 181 V C 2.214 178.253 176.094 -0.093 0.000 1.051 181 V CA 1.681 63.936 62.300 -0.076 0.000 1.036 181 V CB -0.534 31.234 31.823 -0.092 0.000 0.654 181 V HN 0.264 nan 8.190 nan 0.000 0.451 182 I N 0.091 120.610 120.570 -0.085 0.000 2.113 182 I HA -0.248 3.922 4.170 -0.000 0.000 0.238 182 I C 2.663 178.716 176.117 -0.106 0.000 1.070 182 I CA 1.882 63.122 61.300 -0.101 0.000 1.332 182 I CB -0.580 37.362 38.000 -0.096 0.000 1.044 182 I HN 0.346 nan 8.210 nan 0.000 0.402 183 E N 0.455 120.608 120.200 -0.078 0.000 2.070 183 E HA -0.344 4.006 4.350 -0.000 0.000 0.197 183 E C 2.147 178.676 176.600 -0.119 0.000 1.004 183 E CA 1.622 57.973 56.400 -0.081 0.000 0.805 183 E CB -0.245 29.435 29.700 -0.034 0.000 0.744 183 E HN 0.491 nan 8.360 nan 0.000 0.451 184 Q N 0.571 120.301 119.800 -0.117 0.000 2.077 184 Q HA -0.229 4.111 4.340 -0.000 0.000 0.206 184 Q C 2.192 178.087 176.000 -0.175 0.000 0.989 184 Q CA 1.799 57.512 55.803 -0.151 0.000 0.853 184 Q CB -0.078 28.580 28.738 -0.133 0.000 0.907 184 Q HN 0.262 nan 8.270 nan 0.000 0.418 185 M N -0.907 118.608 119.600 -0.142 0.000 2.099 185 M HA -0.058 4.422 4.480 -0.000 0.000 0.262 185 M C 1.851 178.117 176.300 -0.057 0.000 1.067 185 M CA 1.822 57.057 55.300 -0.109 0.000 1.124 185 M CB -0.189 32.356 32.600 -0.092 0.000 1.353 185 M HN 0.401 nan 8.290 nan 0.000 0.410 186 G N -0.540 108.200 108.800 -0.100 0.000 2.708 186 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.210 186 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.210 186 G C 1.280 176.176 174.900 -0.005 0.000 1.141 186 G CA 0.462 45.517 45.100 -0.075 0.000 0.788 186 G HN 0.475 nan 8.290 nan 0.000 0.531 187 K N -0.392 119.877 120.400 -0.217 0.000 2.192 187 K HA -0.263 4.056 4.320 -0.000 0.000 0.214 187 K C 1.206 177.499 176.600 -0.511 0.000 1.046 187 K CA 1.882 57.866 56.287 -0.505 0.000 0.937 187 K CB -0.290 31.631 32.500 -0.965 0.000 0.734 187 K HN 0.430 nan 8.250 nan 0.000 0.473 188 F N -1.161 118.847 119.950 0.097 0.000 2.664 188 F HA 0.191 4.717 4.527 -0.000 0.000 0.303 188 F C -0.085 175.740 175.800 0.042 0.000 1.092 188 F CA -0.579 57.447 58.000 0.044 0.000 1.305 188 F CB 0.001 38.992 39.000 -0.016 0.000 1.054 188 F HN -0.140 nan 8.300 nan 0.000 0.565 189 Y N 3.145 123.480 120.300 0.058 0.000 2.335 189 Y HA 0.336 4.885 4.550 -0.000 0.000 0.331 189 Y C -1.957 173.948 175.900 0.008 0.000 1.094 189 Y CA -3.318 54.800 58.100 0.030 0.000 1.253 189 Y CB 0.041 38.502 38.460 0.000 0.000 1.203 189 Y HN -0.132 nan 8.280 nan 0.000 0.508 190 P HA 0.168 nan 4.420 nan 0.000 0.288 190 P C -0.649 176.693 177.300 0.070 0.000 1.267 190 P CA -0.421 62.728 63.100 0.082 0.000 0.815 190 P CB 1.322 33.054 31.700 0.053 0.000 0.989 191 E N -1.154 119.070 120.200 0.041 0.000 3.170 191 E HA -0.226 4.123 4.350 -0.000 0.000 0.284 191 E C -0.072 176.538 176.600 0.017 0.000 0.967 191 E CA 0.206 56.621 56.400 0.024 0.000 0.919 191 E CB -1.550 28.160 29.700 0.018 0.000 1.469 191 E HN 0.309 nan 8.360 nan 0.000 0.444 192 L N 1.540 122.777 121.223 0.023 0.000 2.361 192 L HA 0.195 4.535 4.340 -0.000 0.000 0.278 192 L C 0.030 176.885 176.870 -0.026 0.000 1.113 192 L CA 0.952 55.782 54.840 -0.016 0.000 0.849 192 L CB 0.434 42.462 42.059 -0.052 0.000 1.155 192 L HN -0.044 nan 8.230 nan 0.000 0.452 193 K N 4.555 124.938 120.400 -0.028 0.000 2.422 193 K HA 0.570 4.889 4.320 -0.000 0.000 0.251 193 K C -1.463 175.130 176.600 -0.010 0.000 0.933 193 K CA -0.853 55.430 56.287 -0.007 0.000 0.798 193 K CB 2.096 34.600 32.500 0.006 0.000 1.238 193 K HN 0.321 nan 8.250 nan 0.000 0.428 194 L N 1.753 122.987 121.223 0.019 0.000 2.334 194 L HA 0.610 4.949 4.340 -0.000 0.000 0.275 194 L C -0.577 176.325 176.870 0.053 0.000 1.036 194 L CA -0.118 54.709 54.840 -0.022 0.000 0.807 194 L CB 1.772 43.797 42.059 -0.057 0.000 1.231 194 L HN 0.803 nan 8.230 nan 0.000 0.438 195 A N 2.562 125.379 122.820 -0.005 0.000 2.337 195 A HA 0.682 5.002 4.320 -0.000 0.000 0.329 195 A C -1.652 175.942 177.584 0.016 0.000 1.146 195 A CA -0.321 51.816 52.037 0.166 0.000 0.800 195 A CB 0.537 19.707 19.000 0.284 0.000 1.220 195 A HN 0.535 nan 8.150 nan 0.000 0.472 196 Y N 1.429 121.832 120.300 0.171 0.000 2.712 196 Y HA 0.467 5.017 4.550 -0.000 0.000 0.328 196 Y C 0.815 176.676 175.900 -0.064 0.000 0.995 196 Y CA -0.454 57.664 58.100 0.031 0.000 1.283 196 Y CB 1.414 39.882 38.460 0.013 0.000 1.092 196 Y HN 0.762 nan 8.280 nan 0.000 0.519 197 A N 3.720 126.265 122.820 -0.459 0.000 2.981 197 A HA 0.510 4.830 4.320 -0.000 0.000 0.280 197 A C -0.089 177.231 177.584 -0.440 0.000 1.743 197 A CA -0.126 51.198 52.037 -1.188 0.000 1.430 197 A CB -1.109 16.758 19.000 -1.890 0.000 1.085 197 A HN 0.531 nan 8.150 nan 0.000 0.597 198 V N -0.859 119.016 119.914 -0.065 0.000 3.078 198 V HA 0.575 4.695 4.120 -0.000 0.000 0.311 198 V C 0.281 176.494 176.094 0.199 0.000 1.138 198 V CA -1.528 60.843 62.300 0.118 0.000 1.007 198 V CB 1.355 33.338 31.823 0.267 0.000 1.045 198 V HN 0.681 nan 8.190 nan 0.000 0.432 199 R N 1.374 121.982 120.500 0.181 0.000 2.486 199 R HA 0.219 4.559 4.340 -0.000 0.000 0.304 199 R C 1.147 177.513 176.300 0.109 0.000 0.913 199 R CA 1.686 57.843 56.100 0.096 0.000 1.124 199 R CB -0.487 29.804 30.300 -0.014 0.000 0.891 199 R HN 2.250 nan 8.270 nan 0.000 0.410 200 G N 3.206 112.078 108.800 0.121 0.000 2.149 200 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.235 200 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.235 200 G C -0.007 174.991 174.900 0.164 0.000 1.018 200 G CA 0.329 45.497 45.100 0.114 0.000 0.728 200 G HN 0.919 nan 8.290 nan 0.000 0.508 201 N N -0.727 118.115 118.700 0.236 0.000 2.297 201 N HA 0.371 5.111 4.740 -0.000 0.000 0.232 201 N C 0.929 176.558 175.510 0.198 0.000 1.311 201 N CA 0.339 53.549 53.050 0.265 0.000 0.897 201 N CB 0.450 39.211 38.487 0.457 0.000 1.137 201 N HN 0.206 nan 8.380 nan 0.000 0.449 202 K N -0.520 119.966 120.400 0.144 0.000 2.358 202 K HA 0.218 4.538 4.320 -0.000 0.000 0.197 202 K C -0.286 176.342 176.600 0.047 0.000 1.025 202 K CA -0.108 56.229 56.287 0.082 0.000 1.104 202 K CB -0.035 32.493 32.500 0.047 0.000 0.855 202 K HN 0.474 nan 8.250 nan 0.000 0.531 203 L N 2.621 123.862 121.223 0.030 0.000 2.385 203 L HA 0.153 4.493 4.340 -0.000 0.000 0.281 203 L C 0.350 177.245 176.870 0.041 0.000 1.106 203 L CA 0.010 54.771 54.840 -0.131 0.000 0.856 203 L CB 0.102 41.811 42.059 -0.584 0.000 1.186 203 L HN 0.073 nan 8.230 nan 0.000 0.453 204 E N 2.930 123.139 120.200 0.015 0.000 2.409 204 E HA 0.172 4.521 4.350 -0.000 0.000 0.257 204 E C -0.045 176.661 176.600 0.177 0.000 1.150 204 E CA -0.463 55.987 56.400 0.085 0.000 0.942 204 E CB 0.808 30.528 29.700 0.033 0.000 0.979 204 E HN 0.449 nan 8.360 nan 0.000 0.447 205 R N -0.271 120.326 120.500 0.161 0.000 2.774 205 R HA 0.200 4.540 4.340 -0.000 0.000 0.269 205 R C 1.135 177.507 176.300 0.120 0.000 1.068 205 R CA 0.922 57.120 56.100 0.164 0.000 1.180 205 R CB 0.233 30.569 30.300 0.060 0.000 1.077 205 R HN 0.826 nan 8.270 nan 0.000 0.513 206 G N -0.079 108.790 108.800 0.114 0.000 2.396 206 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.242 206 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.242 206 G C 0.063 175.001 174.900 0.064 0.000 1.069 206 G CA 0.066 45.206 45.100 0.067 0.000 0.633 206 G HN 0.560 nan 8.290 nan 0.000 0.517 207 Q N 0.746 120.581 119.800 0.058 0.000 2.454 207 Q HA 0.519 4.859 4.340 -0.000 0.000 0.247 207 Q C 0.075 176.042 176.000 -0.054 0.000 1.028 207 Q CA 0.441 56.204 55.803 -0.067 0.000 0.910 207 Q CB 0.501 29.090 28.738 -0.249 0.000 1.276 207 Q HN 0.367 nan 8.270 nan 0.000 0.489 208 K N 1.246 121.579 120.400 -0.111 0.000 2.426 208 K HA 0.407 4.726 4.320 -0.000 0.000 0.251 208 K C -0.994 175.514 176.600 -0.154 0.000 0.941 208 K CA -1.058 55.176 56.287 -0.088 0.000 0.808 208 K CB 1.639 34.139 32.500 0.000 0.000 1.265 208 K HN 0.344 nan 8.250 nan 0.000 0.432 209 I N 1.687 122.172 120.570 -0.142 0.000 2.575 209 I HA -0.036 4.133 4.170 -0.000 0.000 0.285 209 I C 1.300 177.419 176.117 0.004 0.000 1.085 209 I CA 0.429 61.663 61.300 -0.110 0.000 1.403 209 I CB 1.028 38.994 38.000 -0.056 0.000 1.409 209 I HN 0.693 nan 8.210 nan 0.000 0.557 210 S N 2.620 118.322 115.700 0.002 0.000 2.629 210 S HA 0.343 4.813 4.470 -0.000 0.000 0.236 210 S C 0.225 174.836 174.600 0.019 0.000 1.010 210 S CA -0.572 57.650 58.200 0.036 0.000 0.981 210 S CB -0.276 62.935 63.200 0.018 0.000 0.919 210 S HN 0.562 nan 8.310 nan 0.000 0.514 211 E N 1.872 122.085 120.200 0.023 0.000 2.283 211 E HA 0.375 4.724 4.350 -0.000 0.000 0.278 211 E C 0.384 176.988 176.600 0.007 0.000 1.027 211 E CA -0.259 56.148 56.400 0.013 0.000 0.843 211 E CB 0.786 30.506 29.700 0.034 0.000 1.062 211 E HN 0.202 nan 8.360 nan 0.000 0.401 212 Q N 1.361 121.138 119.800 -0.039 0.000 2.378 212 Q HA 0.174 4.513 4.340 -0.000 0.000 0.205 212 Q C 0.066 176.046 176.000 -0.034 0.000 0.954 212 Q CA 0.749 56.509 55.803 -0.071 0.000 0.901 212 Q CB 0.226 28.896 28.738 -0.114 0.000 0.981 212 Q HN 0.491 nan 8.270 nan 0.000 0.483 213 I N -0.218 120.333 120.570 -0.032 0.000 2.689 213 I HA 0.397 4.567 4.170 -0.000 0.000 0.299 213 I C -1.107 174.993 176.117 -0.029 0.000 1.059 213 I CA -1.294 59.984 61.300 -0.036 0.000 1.055 213 I CB 2.618 40.567 38.000 -0.085 0.000 1.243 213 I HN -0.339 nan 8.210 nan 0.000 0.425 214 V N 6.050 125.951 119.914 -0.021 0.000 2.447 214 V HA 0.417 4.537 4.120 -0.000 0.000 0.292 214 V C -0.401 175.615 176.094 -0.130 0.000 1.021 214 V CA -0.428 61.849 62.300 -0.038 0.000 0.850 214 V CB 1.955 33.843 31.823 0.107 0.000 1.005 214 V HN 0.503 nan 8.190 nan 0.000 0.426 215 I N 3.622 124.025 120.570 -0.279 0.000 2.488 215 I HA 0.940 5.109 4.170 -0.000 0.000 0.299 215 I C 0.641 176.602 176.117 -0.259 0.000 0.984 215 I CA 0.606 61.743 61.300 -0.271 0.000 1.250 215 I CB 1.695 39.489 38.000 -0.344 0.000 1.389 215 I HN 0.810 nan 8.210 nan 0.000 0.488 216 G N 3.079 111.767 108.800 -0.186 0.000 2.321 216 G HA2 0.375 4.335 3.960 -0.000 0.000 0.296 216 G HA3 0.375 4.335 3.960 -0.000 0.000 0.296 216 G C -1.201 173.615 174.900 -0.141 0.000 1.287 216 G CA -0.101 44.891 45.100 -0.180 0.000 0.846 216 G HN 0.654 nan 8.290 nan 0.000 0.508 217 T N -1.255 113.214 114.554 -0.142 0.000 2.888 217 T HA 0.685 5.035 4.350 -0.000 0.000 0.284 217 T C -1.905 172.662 174.700 -0.222 0.000 1.017 217 T CA -1.564 60.446 62.100 -0.151 0.000 1.022 217 T CB 2.657 71.494 68.868 -0.053 0.000 1.013 217 T HN 0.162 nan 8.240 nan 0.000 0.465 218 P HA -0.003 nan 4.420 nan 0.000 0.215 218 P C 1.833 179.043 177.300 -0.150 0.000 1.153 218 P CA 1.317 64.288 63.100 -0.214 0.000 0.853 218 P CB -0.353 31.183 31.700 -0.273 0.000 0.788 219 G N -0.376 108.331 108.800 -0.155 0.000 2.587 219 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 219 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 219 G C 1.496 176.354 174.900 -0.070 0.000 1.240 219 G CA 2.072 47.131 45.100 -0.069 0.000 0.794 219 G HN 0.159 nan 8.290 nan 0.000 0.580 220 T N 0.775 115.267 114.554 -0.104 0.000 2.714 220 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 220 T C 2.447 176.915 174.700 -0.387 0.000 1.036 220 T CA 1.512 63.504 62.100 -0.180 0.000 1.148 220 T CB -0.354 68.375 68.868 -0.232 0.000 0.856 220 T HN 0.080 nan 8.240 nan 0.000 0.462 221 V N 1.181 120.901 119.914 -0.324 0.000 2.283 221 V HA -0.067 4.053 4.120 -0.000 0.000 0.243 221 V C 2.359 178.450 176.094 -0.004 0.000 1.039 221 V CA 1.196 63.351 62.300 -0.242 0.000 1.016 221 V CB -0.750 30.985 31.823 -0.146 0.000 0.650 221 V HN 0.324 nan 8.190 nan 0.000 0.449 222 L N 0.986 122.207 121.223 -0.003 0.000 2.081 222 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 222 L C 1.989 178.899 176.870 0.066 0.000 1.080 222 L CA 2.052 56.913 54.840 0.036 0.000 0.754 222 L CB -1.266 40.801 42.059 0.014 0.000 0.893 222 L HN 0.339 nan 8.230 nan 0.000 0.433 223 D N -1.262 119.185 120.400 0.077 0.000 2.123 223 D HA -0.234 4.406 4.640 -0.000 0.000 0.196 223 D C 1.912 178.324 176.300 0.188 0.000 0.992 223 D CA 1.377 55.447 54.000 0.118 0.000 0.833 223 D CB -0.409 40.490 40.800 0.165 0.000 0.954 223 D HN 0.437 nan 8.370 nan 0.000 0.455 224 W N 0.690 121.962 121.300 -0.045 0.000 2.402 224 W HA -0.055 4.605 4.660 -0.000 0.000 0.286 224 W C 2.423 178.930 176.519 -0.020 0.000 1.221 224 W CA -0.022 57.311 57.345 -0.020 0.000 1.257 224 W CB -1.042 28.526 29.460 0.179 0.000 1.120 224 W HN 0.092 nan 8.180 nan 0.000 0.551 225 C N -0.819 118.609 119.300 0.215 0.000 2.492 225 C HA -0.023 4.437 4.460 -0.000 0.000 0.279 225 C C 2.684 177.699 174.990 0.041 0.000 1.335 225 C CA 1.116 60.203 59.018 0.115 0.000 1.734 225 C CB -1.268 26.525 27.740 0.088 0.000 2.027 225 C HN 0.314 nan 8.230 nan 0.000 0.496 226 S N 1.461 117.175 115.700 0.023 0.000 2.500 226 S HA 0.090 4.559 4.470 -0.000 0.000 0.174 226 S C 1.549 176.126 174.600 -0.037 0.000 0.857 226 S CA 0.195 58.392 58.200 -0.006 0.000 0.905 226 S CB -0.508 62.693 63.200 0.001 0.000 0.819 226 S HN 0.456 nan 8.310 nan 0.000 0.557 227 K N 1.394 121.766 120.400 -0.046 0.000 1.981 227 K HA -0.053 4.267 4.320 -0.000 0.000 0.228 227 K C 2.110 178.621 176.600 -0.149 0.000 1.050 227 K CA 2.111 58.351 56.287 -0.078 0.000 1.001 227 K CB -0.905 31.555 32.500 -0.068 0.000 0.738 227 K HN 0.343 nan 8.250 nan 0.000 0.447 228 L N 0.551 121.609 121.223 -0.276 0.000 2.465 228 L HA -0.048 4.292 4.340 -0.000 0.000 0.224 228 L C 0.399 176.994 176.870 -0.457 0.000 1.145 228 L CA 0.585 55.089 54.840 -0.561 0.000 0.834 228 L CB -0.497 40.803 42.059 -1.266 0.000 0.944 228 L HN 0.307 nan 8.230 nan 0.000 0.451 229 K N -1.403 118.860 120.400 -0.228 0.000 3.016 229 K HA -0.242 4.078 4.320 -0.000 0.000 0.262 229 K C 0.639 177.267 176.600 0.047 0.000 1.043 229 K CA 0.450 56.696 56.287 -0.068 0.000 0.761 229 K CB -1.451 31.027 32.500 -0.037 0.000 1.230 229 K HN 0.106 nan 8.250 nan 0.000 0.485 230 F N 0.195 120.097 119.950 -0.081 0.000 2.113 230 F HA 0.070 4.597 4.527 -0.000 0.000 0.297 230 F C 1.397 177.172 175.800 -0.043 0.000 1.103 230 F CA 0.697 58.606 58.000 -0.153 0.000 1.248 230 F CB -0.003 38.747 39.000 -0.417 0.000 0.999 230 F HN 0.044 nan 8.300 nan 0.000 0.475 231 I N 0.461 121.176 120.570 0.240 0.000 2.441 231 I HA 0.152 4.322 4.170 -0.000 0.000 0.295 231 I C -0.661 175.524 176.117 0.113 0.000 0.994 231 I CA -0.928 60.488 61.300 0.193 0.000 1.144 231 I CB 1.644 39.803 38.000 0.265 0.000 1.314 231 I HN -0.191 nan 8.210 nan 0.000 0.445 232 D N 8.591 129.033 120.400 0.070 0.000 2.456 232 D HA 0.229 4.869 4.640 -0.000 0.000 0.219 232 D C -1.513 174.806 176.300 0.032 0.000 1.126 232 D CA -2.345 51.669 54.000 0.023 0.000 0.890 232 D CB 1.210 41.991 40.800 -0.031 0.000 1.025 232 D HN 0.185 nan 8.370 nan 0.000 0.511 233 P HA -0.153 nan 4.420 nan 0.000 0.221 233 P C 0.441 177.741 177.300 0.000 0.000 1.145 233 P CA 0.766 63.879 63.100 0.022 0.000 0.795 233 P CB 0.159 31.855 31.700 -0.006 0.000 0.775 234 K N 0.226 120.619 120.400 -0.012 0.000 2.699 234 K HA -0.008 4.312 4.320 -0.000 0.000 0.205 234 K C 1.248 177.844 176.600 -0.006 0.000 1.008 234 K CA 0.532 56.809 56.287 -0.017 0.000 1.100 234 K CB -0.176 32.309 32.500 -0.026 0.000 0.878 234 K HN 0.246 nan 8.250 nan 0.000 0.496 235 K N -0.008 120.404 120.400 0.019 0.000 2.477 235 K HA 0.154 4.474 4.320 -0.000 0.000 0.208 235 K C -0.291 176.385 176.600 0.128 0.000 1.117 235 K CA -0.307 56.020 56.287 0.066 0.000 1.039 235 K CB 0.727 33.242 32.500 0.025 0.000 0.937 235 K HN -0.027 nan 8.250 nan 0.000 0.570 236 I N 2.305 122.930 120.570 0.092 0.000 2.556 236 I HA -0.041 4.129 4.170 -0.000 0.000 0.284 236 I C 1.200 177.367 176.117 0.084 0.000 1.114 236 I CA 0.598 61.957 61.300 0.099 0.000 1.418 236 I CB 0.852 38.904 38.000 0.086 0.000 1.394 236 I HN -0.013 nan 8.210 nan 0.000 0.552 237 K N 3.859 124.316 120.400 0.095 0.000 2.308 237 K HA 0.286 4.606 4.320 -0.000 0.000 0.197 237 K C -0.325 176.332 176.600 0.096 0.000 1.049 237 K CA 0.487 56.825 56.287 0.085 0.000 0.991 237 K CB 0.507 33.056 32.500 0.081 0.000 0.836 237 K HN 0.361 nan 8.250 nan 0.000 0.500 238 V N 0.806 120.792 119.914 0.119 0.000 3.007 238 V HA 0.425 4.545 4.120 -0.000 0.000 0.311 238 V C -1.674 174.553 176.094 0.222 0.000 1.120 238 V CA -1.000 61.389 62.300 0.147 0.000 0.980 238 V CB 2.235 34.128 31.823 0.118 0.000 1.033 238 V HN 0.054 nan 8.190 nan 0.000 0.429 239 F N 3.259 123.221 119.950 0.019 0.000 2.730 239 F HA 0.726 5.253 4.527 -0.000 0.000 0.335 239 F C -0.944 174.845 175.800 -0.017 0.000 1.212 239 F CA -0.515 57.483 58.000 -0.003 0.000 1.016 239 F CB 1.391 40.389 39.000 -0.004 0.000 1.290 239 F HN 0.273 nan 8.300 nan 0.000 0.495 240 V N 5.936 125.619 119.914 -0.386 0.000 2.713 240 V HA 0.548 4.668 4.120 -0.000 0.000 0.307 240 V C -0.758 174.910 176.094 -0.710 0.000 1.052 240 V CA -0.766 61.252 62.300 -0.470 0.000 0.967 240 V CB 1.743 33.201 31.823 -0.609 0.000 1.019 240 V HN 0.511 nan 8.190 nan 0.000 0.459 241 L N 3.270 124.203 121.223 -0.483 0.000 2.349 241 L HA 0.562 4.902 4.340 -0.000 0.000 0.278 241 L C -0.385 176.391 176.870 -0.157 0.000 0.996 241 L CA -0.039 54.595 54.840 -0.343 0.000 0.825 241 L CB 1.376 43.289 42.059 -0.242 0.000 1.243 241 L HN 0.572 nan 8.230 nan 0.000 0.412 242 D N 2.574 122.870 120.400 -0.173 0.000 2.217 242 D HA 0.306 4.946 4.640 -0.000 0.000 0.248 242 D C -0.158 176.179 176.300 0.061 0.000 1.008 242 D CA -0.054 53.901 54.000 -0.074 0.000 0.914 242 D CB 1.332 42.059 40.800 -0.122 0.000 1.182 242 D HN 0.537 nan 8.370 nan 0.000 0.451 243 E N 0.978 121.256 120.200 0.130 0.000 2.252 243 E HA -0.256 4.093 4.350 -0.000 0.000 0.218 243 E C 0.398 177.093 176.600 0.158 0.000 1.253 243 E CA 0.486 56.971 56.400 0.141 0.000 0.705 243 E CB -1.460 28.307 29.700 0.111 0.000 1.172 243 E HN 0.486 nan 8.360 nan 0.000 0.369 244 A N 1.099 124.036 122.820 0.194 0.000 2.070 244 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 244 A C 1.830 179.556 177.584 0.237 0.000 1.159 244 A CA 1.999 54.197 52.037 0.268 0.000 0.656 244 A CB -0.174 18.976 19.000 0.251 0.000 0.800 244 A HN 0.513 nan 8.150 nan 0.000 0.453 245 D N -0.080 120.421 120.400 0.169 0.000 2.091 245 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 245 D C 1.612 177.956 176.300 0.073 0.000 0.980 245 D CA 1.376 55.443 54.000 0.113 0.000 0.831 245 D CB -1.100 39.766 40.800 0.109 0.000 0.987 245 D HN 0.178 nan 8.370 nan 0.000 0.460 246 V N 0.385 120.347 119.914 0.079 0.000 2.490 246 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 246 V C 2.613 178.728 176.094 0.034 0.000 1.061 246 V CA 1.798 64.128 62.300 0.050 0.000 1.064 246 V CB -0.609 31.251 31.823 0.063 0.000 0.670 246 V HN 0.171 nan 8.190 nan 0.000 0.461 247 M N -0.343 119.307 119.600 0.083 0.000 2.059 247 M HA -0.151 4.329 4.480 -0.000 0.000 0.259 247 M C 2.092 178.379 176.300 -0.022 0.000 1.072 247 M CA 2.112 57.477 55.300 0.109 0.000 1.117 247 M CB -0.283 32.427 32.600 0.182 0.000 1.320 247 M HN 0.195 nan 8.290 nan 0.000 0.408 248 I N 0.297 120.810 120.570 -0.096 0.000 2.248 248 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 248 I C 2.189 178.228 176.117 -0.131 0.000 1.107 248 I CA 1.354 62.534 61.300 -0.200 0.000 1.373 248 I CB -0.725 37.163 38.000 -0.187 0.000 1.055 248 I HN 0.419 nan 8.210 nan 0.000 0.418 249 A N -0.254 122.513 122.820 -0.087 0.000 2.235 249 A HA 0.036 4.355 4.320 -0.000 0.000 0.208 249 A C 0.962 178.475 177.584 -0.120 0.000 1.172 249 A CA 0.527 52.515 52.037 -0.081 0.000 0.786 249 A CB -0.534 18.438 19.000 -0.047 0.000 0.804 249 A HN 0.297 nan 8.150 nan 0.000 0.479 250 T N 0.874 115.313 114.554 -0.191 0.000 2.795 250 T HA 0.326 4.676 4.350 -0.000 0.000 0.282 250 T C 0.012 174.539 174.700 -0.287 0.000 0.980 250 T CA -0.399 61.500 62.100 -0.334 0.000 1.012 250 T CB 1.207 69.628 68.868 -0.745 0.000 0.936 250 T HN 0.540 nan 8.240 nan 0.000 0.457 251 Q N 1.740 121.422 119.800 -0.196 0.000 2.310 251 Q HA 0.190 4.530 4.340 -0.000 0.000 0.315 251 Q C 1.427 177.408 176.000 -0.032 0.000 1.081 251 Q CA 1.464 57.208 55.803 -0.098 0.000 0.981 251 Q CB -0.190 28.510 28.738 -0.063 0.000 1.184 251 Q HN 1.017 nan 8.270 nan 0.000 0.389 252 G N 2.787 111.595 108.800 0.013 0.000 2.609 252 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.235 252 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.235 252 G C 0.639 175.613 174.900 0.123 0.000 1.177 252 G CA 0.624 45.769 45.100 0.074 0.000 0.707 252 G HN 0.858 nan 8.290 nan 0.000 0.513 253 H N 0.603 119.639 119.070 -0.057 0.000 2.289 253 H HA -0.123 4.433 4.556 -0.000 0.000 0.294 253 H C 2.556 177.826 175.328 -0.096 0.000 1.095 253 H CA 2.339 58.352 56.048 -0.058 0.000 1.256 253 H CB -0.587 29.139 29.762 -0.059 0.000 1.359 253 H HN 0.695 nan 8.280 nan 0.000 0.487 254 Q N 0.326 120.087 119.800 -0.065 0.000 2.030 254 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 254 Q C 1.565 177.490 176.000 -0.125 0.000 0.986 254 Q CA 1.991 57.605 55.803 -0.316 0.000 0.843 254 Q CB 0.033 28.489 28.738 -0.471 0.000 0.904 254 Q HN 0.517 nan 8.270 nan 0.000 0.420 255 D N -0.043 120.321 120.400 -0.061 0.000 2.097 255 D HA -0.177 4.462 4.640 -0.000 0.000 0.195 255 D C 2.047 178.361 176.300 0.022 0.000 0.989 255 D CA 1.276 55.270 54.000 -0.010 0.000 0.827 255 D CB -0.159 40.634 40.800 -0.011 0.000 0.966 255 D HN 0.427 nan 8.370 nan 0.000 0.456 256 Q N 0.660 120.471 119.800 0.019 0.000 2.045 256 Q HA -0.135 4.205 4.340 -0.000 0.000 0.206 256 Q C 2.422 178.452 176.000 0.050 0.000 0.991 256 Q CA 1.714 57.529 55.803 0.019 0.000 0.851 256 Q CB -0.068 28.662 28.738 -0.013 0.000 0.911 256 Q HN 0.132 nan 8.270 nan 0.000 0.418 257 S N 0.774 116.525 115.700 0.085 0.000 2.368 257 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 257 S C 1.925 176.657 174.600 0.221 0.000 1.030 257 S CA 1.057 59.374 58.200 0.196 0.000 0.999 257 S CB -0.275 63.095 63.200 0.284 0.000 0.844 257 S HN 0.289 nan 8.310 nan 0.000 0.459 258 I N 1.043 121.730 120.570 0.195 0.000 2.567 258 I HA -0.164 4.006 4.170 -0.000 0.000 0.257 258 I C 2.555 178.712 176.117 0.066 0.000 1.184 258 I CA 1.052 62.445 61.300 0.156 0.000 1.451 258 I CB -0.162 37.925 38.000 0.143 0.000 1.089 258 I HN 0.178 nan 8.210 nan 0.000 0.441 259 R N 0.186 120.715 120.500 0.049 0.000 2.112 259 R HA 0.114 4.453 4.340 -0.000 0.000 0.216 259 R C 2.280 178.575 176.300 -0.009 0.000 1.080 259 R CA 0.680 56.788 56.100 0.013 0.000 0.996 259 R CB -0.051 30.257 30.300 0.014 0.000 0.902 259 R HN 0.249 nan 8.270 nan 0.000 0.449 260 I N 1.106 121.680 120.570 0.007 0.000 2.151 260 I HA -0.350 3.819 4.170 -0.000 0.000 0.243 260 I C 2.784 178.798 176.117 -0.172 0.000 1.080 260 I CA 1.392 62.672 61.300 -0.034 0.000 1.339 260 I CB -0.389 37.647 38.000 0.059 0.000 1.039 260 I HN 0.269 nan 8.210 nan 0.000 0.409 261 Q N 1.960 121.647 119.800 -0.189 0.000 2.124 261 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 261 Q C 2.223 178.086 176.000 -0.228 0.000 0.977 261 Q CA 1.898 57.479 55.803 -0.369 0.000 0.850 261 Q CB -0.128 28.516 28.738 -0.157 0.000 0.901 261 Q HN 0.614 nan 8.270 nan 0.000 0.429 262 R N 0.015 120.445 120.500 -0.116 0.000 2.285 262 R HA -0.062 4.277 4.340 -0.000 0.000 0.213 262 R C 1.963 178.212 176.300 -0.084 0.000 1.068 262 R CA 1.529 57.580 56.100 -0.082 0.000 1.004 262 R CB -0.495 29.778 30.300 -0.045 0.000 0.873 262 R HN 0.326 nan 8.270 nan 0.000 0.467 263 M N -0.421 119.117 119.600 -0.103 0.000 2.337 263 M HA 0.304 4.784 4.480 -0.000 0.000 0.256 263 M C -0.145 176.093 176.300 -0.103 0.000 1.075 263 M CA -0.099 55.151 55.300 -0.083 0.000 1.024 263 M CB 0.339 32.906 32.600 -0.056 0.000 1.429 263 M HN -0.088 nan 8.290 nan 0.000 0.497 264 L N 3.431 124.553 121.223 -0.169 0.000 2.473 264 L HA 0.299 4.639 4.340 -0.000 0.000 0.268 264 L C -1.975 174.832 176.870 -0.106 0.000 1.215 264 L CA -1.693 53.044 54.840 -0.172 0.000 0.823 264 L CB -0.260 41.614 42.059 -0.309 0.000 1.099 264 L HN 0.024 nan 8.230 nan 0.000 0.483 265 P HA 0.270 nan 4.420 nan 0.000 0.284 265 P C -0.224 177.055 177.300 -0.036 0.000 1.258 265 P CA -0.639 62.437 63.100 -0.041 0.000 0.824 265 P CB 1.129 32.817 31.700 -0.020 0.000 1.038 266 R N 1.647 122.131 120.500 -0.027 0.000 2.096 266 R HA -0.209 4.131 4.340 -0.000 0.000 0.240 266 R C 2.058 178.353 176.300 -0.008 0.000 1.139 266 R CA 2.302 58.389 56.100 -0.021 0.000 0.952 266 R CB -0.787 29.503 30.300 -0.015 0.000 0.854 266 R HN 0.613 nan 8.270 nan 0.000 0.436 267 N N 0.927 119.627 118.700 -0.000 0.000 2.272 267 N HA -0.153 4.587 4.740 -0.000 0.000 0.185 267 N C 0.538 176.061 175.510 0.021 0.000 1.014 267 N CA 0.885 53.942 53.050 0.012 0.000 0.870 267 N CB -1.052 37.445 38.487 0.017 0.000 0.975 267 N HN 0.201 nan 8.380 nan 0.000 0.433 268 C N 1.821 121.130 119.300 0.016 0.000 2.563 268 C HA 0.016 4.475 4.460 -0.000 0.000 0.411 268 C C 0.863 175.885 174.990 0.054 0.000 1.386 268 C CA -0.489 58.549 59.018 0.034 0.000 1.703 268 C CB -1.277 26.470 27.740 0.012 0.000 2.596 268 C HN 0.558 nan 8.230 nan 0.000 0.605 269 Q N 5.057 124.905 119.800 0.081 0.000 2.313 269 Q HA 0.312 4.652 4.340 -0.000 0.000 0.266 269 Q C -0.583 175.501 176.000 0.141 0.000 0.989 269 Q CA 0.317 56.176 55.803 0.094 0.000 0.890 269 Q CB 0.510 29.305 28.738 0.096 0.000 1.200 269 Q HN 0.750 nan 8.270 nan 0.000 0.396 270 M N 5.803 125.478 119.600 0.124 0.000 2.114 270 M HA 0.397 4.877 4.480 -0.000 0.000 0.332 270 M C -1.203 175.138 176.300 0.068 0.000 1.014 270 M CA -0.416 54.984 55.300 0.167 0.000 0.956 270 M CB 0.748 33.438 32.600 0.150 0.000 1.551 270 M HN 0.514 nan 8.290 nan 0.000 0.427 271 L N 4.575 125.823 121.223 0.042 0.000 2.362 271 L HA 0.730 5.070 4.340 -0.000 0.000 0.275 271 L C -0.847 175.958 176.870 -0.110 0.000 0.998 271 L CA -0.527 54.305 54.840 -0.013 0.000 0.820 271 L CB 2.462 44.648 42.059 0.213 0.000 1.270 271 L HN 0.637 nan 8.230 nan 0.000 0.415 272 L N 2.937 123.937 121.223 -0.371 0.000 2.408 272 L HA 0.698 5.038 4.340 -0.000 0.000 0.268 272 L C -1.593 174.953 176.870 -0.541 0.000 0.986 272 L CA -0.215 54.458 54.840 -0.278 0.000 0.820 272 L CB 1.981 43.915 42.059 -0.208 0.000 1.303 272 L HN 0.380 nan 8.230 nan 0.000 0.411 273 F N 2.166 122.097 119.950 -0.031 0.000 2.599 273 F HA 0.740 5.267 4.527 -0.000 0.000 0.311 273 F C -0.060 175.800 175.800 0.100 0.000 1.076 273 F CA -0.665 57.365 58.000 0.051 0.000 0.937 273 F CB 2.389 41.417 39.000 0.047 0.000 1.282 273 F HN 0.317 nan 8.300 nan 0.000 0.460 274 S N -0.041 115.850 115.700 0.319 0.000 2.542 274 S HA 0.672 5.142 4.470 -0.000 0.000 0.276 274 S C 0.093 174.835 174.600 0.237 0.000 1.148 274 S CA 0.061 58.426 58.200 0.276 0.000 0.886 274 S CB 1.380 64.783 63.200 0.340 0.000 1.109 274 S HN 0.900 nan 8.310 nan 0.000 0.458 275 A N 3.022 125.955 122.820 0.189 0.000 1.826 275 A HA 0.229 4.549 4.320 -0.000 0.000 0.214 275 A C 1.159 178.835 177.584 0.154 0.000 1.212 275 A CA 1.780 53.903 52.037 0.143 0.000 0.605 275 A CB -1.326 17.741 19.000 0.111 0.000 0.861 275 A HN 0.839 nan 8.150 nan 0.000 0.447 276 T N -2.979 111.676 114.554 0.169 0.000 2.814 276 T HA 0.527 4.877 4.350 -0.000 0.000 0.284 276 T C -0.538 174.359 174.700 0.328 0.000 0.998 276 T CA 0.006 62.216 62.100 0.184 0.000 0.935 276 T CB 0.786 69.730 68.868 0.126 0.000 1.167 276 T HN 0.225 nan 8.240 nan 0.000 0.545 277 F N 0.560 120.537 119.950 0.045 0.000 2.526 277 F HA 0.262 4.789 4.527 -0.000 0.000 0.379 277 F C 0.070 175.909 175.800 0.065 0.000 1.506 277 F CA -0.626 57.406 58.000 0.054 0.000 1.076 277 F CB 0.363 39.359 39.000 -0.007 0.000 1.746 277 F HN 0.464 nan 8.300 nan 0.000 0.520 278 E N 0.594 120.826 120.200 0.054 0.000 2.408 278 E HA -0.008 4.342 4.350 -0.000 0.000 0.259 278 E C 0.460 177.075 176.600 0.023 0.000 1.110 278 E CA -0.006 56.421 56.400 0.045 0.000 0.929 278 E CB 0.776 30.500 29.700 0.041 0.000 0.971 278 E HN 0.322 nan 8.360 nan 0.000 0.438 279 D N 1.147 121.594 120.400 0.079 0.000 2.154 279 D HA -0.231 4.409 4.640 -0.000 0.000 0.190 279 D C 1.986 178.339 176.300 0.088 0.000 1.003 279 D CA 2.244 56.327 54.000 0.139 0.000 0.849 279 D CB -0.515 40.355 40.800 0.116 0.000 0.942 279 D HN 0.479 nan 8.370 nan 0.000 0.446 280 S N 0.524 116.250 115.700 0.042 0.000 2.378 280 S HA -0.235 4.235 4.470 -0.000 0.000 0.229 280 S C 2.343 176.966 174.600 0.039 0.000 1.052 280 S CA 2.136 60.350 58.200 0.023 0.000 1.084 280 S CB -1.080 62.123 63.200 0.005 0.000 0.950 280 S HN 0.187 nan 8.310 nan 0.000 0.440 281 V N 0.952 120.868 119.914 0.003 0.000 2.343 281 V HA -0.170 3.949 4.120 -0.000 0.000 0.247 281 V C 2.207 178.221 176.094 -0.133 0.000 1.051 281 V CA 1.922 64.210 62.300 -0.021 0.000 1.036 281 V CB -1.349 30.381 31.823 -0.154 0.000 0.654 281 V HN 0.704 nan 8.190 nan 0.000 0.451 282 W N 1.420 122.412 121.300 -0.513 0.000 2.352 282 W HA -0.237 4.422 4.660 -0.000 0.000 0.322 282 W C 2.560 178.971 176.519 -0.180 0.000 1.208 282 W CA 1.752 58.798 57.345 -0.499 0.000 1.286 282 W CB -0.147 29.124 29.460 -0.314 0.000 1.167 282 W HN 0.154 nan 8.180 nan 0.000 0.469 283 K N -0.317 119.966 120.400 -0.194 0.000 2.089 283 K HA -0.291 4.028 4.320 -0.000 0.000 0.210 283 K C 1.942 178.455 176.600 -0.145 0.000 1.048 283 K CA 2.346 58.474 56.287 -0.265 0.000 0.926 283 K CB -0.935 31.503 32.500 -0.103 0.000 0.714 283 K HN 0.151 nan 8.250 nan 0.000 0.448 284 F N 1.630 121.474 119.950 -0.177 0.000 2.069 284 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 284 F C 2.176 177.903 175.800 -0.121 0.000 1.113 284 F CA 1.349 59.278 58.000 -0.120 0.000 1.214 284 F CB -0.952 38.003 39.000 -0.076 0.000 0.978 284 F HN 0.012 nan 8.300 nan 0.000 0.474 285 A N 0.184 122.768 122.820 -0.394 0.000 1.927 285 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 285 A C 2.132 179.508 177.584 -0.347 0.000 1.185 285 A CA 2.228 54.020 52.037 -0.409 0.000 0.639 285 A CB -1.038 17.908 19.000 -0.090 0.000 0.820 285 A HN 0.684 nan 8.150 nan 0.000 0.451 286 Q N -0.904 118.654 119.800 -0.405 0.000 2.378 286 Q HA -0.043 4.297 4.340 -0.000 0.000 0.205 286 Q C 1.782 177.646 176.000 -0.226 0.000 0.954 286 Q CA 1.083 56.656 55.803 -0.383 0.000 0.901 286 Q CB -0.022 28.364 28.738 -0.586 0.000 0.981 286 Q HN 0.675 nan 8.270 nan 0.000 0.483 287 K N -0.296 120.002 120.400 -0.171 0.000 2.186 287 K HA 0.000 4.320 4.320 -0.000 0.000 0.202 287 K C 1.772 178.327 176.600 -0.075 0.000 1.052 287 K CA 0.794 57.032 56.287 -0.081 0.000 0.965 287 K CB 0.461 32.966 32.500 0.009 0.000 0.746 287 K HN 0.010 nan 8.250 nan 0.000 0.457 288 V N 0.801 120.631 119.914 -0.140 0.000 2.685 288 V HA -0.013 4.106 4.120 -0.000 0.000 0.244 288 V C 0.813 176.875 176.094 -0.054 0.000 1.054 288 V CA 0.619 62.863 62.300 -0.093 0.000 1.076 288 V CB 0.746 32.439 31.823 -0.216 0.000 0.725 288 V HN -0.089 nan 8.190 nan 0.000 0.467 289 V N 3.669 123.525 119.914 -0.097 0.000 2.235 289 V HA 0.350 4.469 4.120 -0.000 0.000 0.266 289 V C -2.395 173.673 176.094 -0.043 0.000 1.055 289 V CA -1.708 60.562 62.300 -0.049 0.000 0.844 289 V CB 0.571 32.356 31.823 -0.063 0.000 1.097 289 V HN 0.312 nan 8.190 nan 0.000 0.453 290 P HA 0.197 nan 4.420 nan 0.000 0.274 290 P C -0.203 177.091 177.300 -0.009 0.000 1.231 290 P CA 0.136 63.219 63.100 -0.027 0.000 0.790 290 P CB 0.622 32.307 31.700 -0.026 0.000 0.951 291 D N -0.719 119.678 120.400 -0.005 0.000 2.740 291 D HA -0.127 4.513 4.640 -0.000 0.000 0.231 291 D C -1.984 174.327 176.300 0.018 0.000 1.194 291 D CA 0.542 54.548 54.000 0.009 0.000 0.673 291 D CB -1.204 39.600 40.800 0.007 0.000 0.995 291 D HN 0.387 nan 8.370 nan 0.000 0.411 292 P HA 0.208 nan 4.420 nan 0.000 0.292 292 P C 0.078 177.408 177.300 0.051 0.000 1.283 292 P CA -0.546 62.577 63.100 0.038 0.000 0.835 292 P CB 1.113 32.847 31.700 0.057 0.000 1.017 293 N N 1.131 119.849 118.700 0.030 0.000 2.530 293 N HA 0.284 5.023 4.740 -0.000 0.000 0.277 293 N C -0.484 175.038 175.510 0.019 0.000 1.168 293 N CA -0.194 52.873 53.050 0.028 0.000 0.979 293 N CB 1.140 39.638 38.487 0.018 0.000 1.141 293 N HN 0.188 nan 8.380 nan 0.000 0.459 294 V N 2.764 122.684 119.914 0.010 0.000 2.604 294 V HA 0.550 4.670 4.120 -0.000 0.000 0.305 294 V C -0.010 176.029 176.094 -0.091 0.000 1.043 294 V CA -0.670 61.609 62.300 -0.035 0.000 0.888 294 V CB 1.731 33.536 31.823 -0.031 0.000 0.995 294 V HN 0.481 nan 8.190 nan 0.000 0.429 295 I N 4.175 124.654 120.570 -0.151 0.000 2.534 295 I HA 0.537 4.707 4.170 -0.000 0.000 0.288 295 I C -0.566 175.405 176.117 -0.243 0.000 1.077 295 I CA -0.626 60.583 61.300 -0.153 0.000 1.051 295 I CB 2.182 40.127 38.000 -0.092 0.000 1.234 295 I HN 0.451 nan 8.210 nan 0.000 0.425 296 K N 5.653 125.912 120.400 -0.235 0.000 2.397 296 K HA 0.611 4.930 4.320 -0.000 0.000 0.253 296 K C -1.605 174.897 176.600 -0.164 0.000 0.932 296 K CA -0.936 55.192 56.287 -0.265 0.000 0.795 296 K CB 3.054 35.356 32.500 -0.330 0.000 1.159 296 K HN 0.240 nan 8.250 nan 0.000 0.424 297 L N 3.264 124.410 121.223 -0.128 0.000 2.322 297 L HA 0.404 4.744 4.340 -0.000 0.000 0.281 297 L C -0.460 176.365 176.870 -0.074 0.000 1.014 297 L CA -0.277 54.512 54.840 -0.085 0.000 0.815 297 L CB 1.106 43.132 42.059 -0.055 0.000 1.247 297 L HN 0.494 nan 8.230 nan 0.000 0.421 298 K N 0.000 120.361 120.400 -0.066 0.000 2.780 298 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 298 K CA 0.000 56.257 56.287 -0.051 0.000 0.838 298 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 298 K HN 0.000 nan 8.250 nan 0.000 0.543