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_D 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 0.000 176.870 176.870 0.000 0.000 1.165 70 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 70 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 71 V N 1.140 121.054 119.914 -0.000 0.000 2.686 71 V HA 0.132 4.252 4.120 -0.000 0.000 0.295 71 V C 0.290 176.381 176.094 -0.004 0.000 1.055 71 V CA -0.324 61.977 62.300 0.001 0.000 1.050 71 V CB 1.000 32.825 31.823 0.004 0.000 0.984 71 V HN 0.583 nan 8.190 nan 0.000 0.482 72 D N 3.202 123.600 120.400 -0.003 0.000 2.399 72 D HA 0.066 4.705 4.640 -0.000 0.000 0.241 72 D C 0.020 176.314 176.300 -0.010 0.000 1.133 72 D CA 0.436 54.432 54.000 -0.007 0.000 0.890 72 D CB 0.554 41.351 40.800 -0.005 0.000 1.201 72 D HN 0.567 nan 8.370 nan 0.000 0.432 73 N N 0.866 119.557 118.700 -0.015 0.000 2.640 73 N HA 0.049 4.789 4.740 -0.000 0.000 0.262 73 N C 0.245 175.742 175.510 -0.022 0.000 1.174 73 N CA -0.226 52.813 53.050 -0.018 0.000 0.791 73 N CB 0.983 39.457 38.487 -0.021 0.000 1.279 73 N HN 0.100 nan 8.380 nan 0.000 0.535 74 T N 0.603 115.146 114.554 -0.020 0.000 2.867 74 T HA -0.001 4.349 4.350 -0.000 0.000 0.268 74 T C 0.768 175.452 174.700 -0.027 0.000 1.057 74 T CA 0.884 62.971 62.100 -0.021 0.000 1.136 74 T CB -0.067 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 1.129 119.812 118.700 -0.029 0.000 2.371 75 N HA 0.232 4.972 4.740 -0.000 0.000 0.243 75 N C -0.145 175.339 175.510 -0.043 0.000 1.287 75 N CA -0.128 52.901 53.050 -0.036 0.000 0.911 75 N CB 0.506 38.971 38.487 -0.036 0.000 1.142 75 N HN 0.298 nan 8.380 nan 0.000 0.451 76 Q N 0.212 119.980 119.800 -0.052 0.000 2.297 76 Q HA 0.477 4.817 4.340 -0.000 0.000 0.269 76 Q C -0.856 175.100 176.000 -0.073 0.000 1.051 76 Q CA -0.826 54.939 55.803 -0.063 0.000 0.869 76 Q CB 2.035 30.731 28.738 -0.069 0.000 1.346 76 Q HN 0.275 nan 8.270 nan 0.000 0.457 77 V N 1.345 121.210 119.914 -0.082 0.000 2.686 77 V HA 0.191 4.311 4.120 -0.000 0.000 0.295 77 V C -0.456 175.575 176.094 -0.106 0.000 1.057 77 V CA -0.300 61.947 62.300 -0.088 0.000 1.012 77 V CB 1.338 33.114 31.823 -0.078 0.000 1.006 77 V HN 0.707 nan 8.190 nan 0.000 0.477 78 E N 2.034 122.168 120.200 -0.110 0.000 2.176 78 E HA 0.570 4.920 4.350 -0.000 0.000 0.267 78 E C -1.359 175.179 176.600 -0.103 0.000 0.893 78 E CA -0.442 55.890 56.400 -0.114 0.000 0.761 78 E CB 2.192 31.821 29.700 -0.119 0.000 1.133 78 E HN 0.403 nan 8.360 nan 0.000 0.409 79 V N 4.566 124.431 119.914 -0.082 0.000 2.325 79 V HA 0.204 4.324 4.120 -0.000 0.000 0.280 79 V C -0.939 175.165 176.094 0.015 0.000 1.016 79 V CA -0.692 61.594 62.300 -0.024 0.000 0.818 79 V CB 0.641 32.479 31.823 0.024 0.000 1.019 79 V HN 0.562 nan 8.190 nan 0.000 0.434 80 L N 5.306 126.525 121.223 -0.006 0.000 2.334 80 L HA 0.344 4.684 4.340 -0.000 0.000 0.286 80 L C 0.727 177.622 176.870 0.042 0.000 1.108 80 L CA 0.638 55.487 54.840 0.015 0.000 0.875 80 L CB 0.500 42.555 42.059 -0.008 0.000 1.246 80 L HN 0.586 nan 8.230 nan 0.000 0.439 81 Q N 2.855 122.694 119.800 0.066 0.000 2.304 81 Q HA 0.094 4.434 4.340 -0.000 0.000 0.260 81 Q C 1.194 177.215 176.000 0.035 0.000 0.965 81 Q CA -0.340 55.494 55.803 0.051 0.000 0.898 81 Q CB 1.360 30.125 28.738 0.045 0.000 1.196 81 Q HN 0.424 nan 8.270 nan 0.000 0.402 82 R N 2.077 122.593 120.500 0.027 0.000 2.170 82 R HA -0.173 4.167 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 1.416 57.531 56.100 0.025 0.000 0.984 82 R CB 0.330 30.642 30.300 0.020 0.000 0.869 82 R HN 0.575 nan 8.270 nan 0.000 0.455 83 D N -0.075 120.328 120.400 0.005 0.000 2.446 83 D HA 0.234 4.873 4.640 -0.000 0.000 0.251 83 D C -1.868 174.430 176.300 -0.004 0.000 1.137 83 D CA -2.015 51.984 54.000 -0.002 0.000 0.890 83 D CB 1.891 42.683 40.800 -0.013 0.000 1.071 83 D HN -0.029 nan 8.370 nan 0.000 0.528 84 P HA -0.106 nan 4.420 nan 0.000 0.216 84 P C 0.332 177.636 177.300 0.007 0.000 1.150 84 P CA 1.025 64.135 63.100 0.017 0.000 0.843 84 P CB 0.328 32.040 31.700 0.021 0.000 0.787 85 N N -0.981 117.717 118.700 -0.002 0.000 2.327 85 N HA 0.116 4.856 4.740 -0.000 0.000 0.231 85 N C -0.320 175.175 175.510 -0.024 0.000 1.130 85 N CA 0.239 53.284 53.050 -0.007 0.000 0.845 85 N CB 0.204 38.690 38.487 -0.003 0.000 1.073 85 N HN 0.001 nan 8.380 nan 0.000 0.496 86 S N 1.412 117.085 115.700 -0.045 0.000 2.598 86 S HA 0.194 4.664 4.470 -0.000 0.000 0.209 86 S C -2.546 171.972 174.600 -0.136 0.000 1.029 86 S CA -0.748 57.410 58.200 -0.069 0.000 1.172 86 S CB 1.030 64.198 63.200 -0.053 0.000 1.427 86 S HN 0.202 nan 8.310 nan 0.000 0.418 87 P HA 0.324 nan 4.420 nan 0.000 0.265 87 P C -0.830 176.205 177.300 -0.442 0.000 1.193 87 P CA -0.243 62.623 63.100 -0.389 0.000 0.765 87 P CB 0.461 32.015 31.700 -0.243 0.000 0.823 88 L N 2.053 122.858 121.223 -0.698 0.000 2.639 88 L HA 0.617 4.957 4.340 -0.000 0.000 0.264 88 L C -1.441 175.118 176.870 -0.519 0.000 0.948 88 L CA -0.864 53.706 54.840 -0.449 0.000 0.912 88 L CB 1.144 43.075 42.059 -0.213 0.000 1.294 88 L HN 0.253 nan 8.230 nan 0.000 0.412 89 Y N 0.790 121.083 120.300 -0.013 0.000 2.677 89 Y HA 0.796 5.346 4.550 -0.000 0.000 0.334 89 Y C 0.671 176.557 175.900 -0.024 0.000 1.154 89 Y CA -1.269 56.820 58.100 -0.018 0.000 1.070 89 Y CB 1.335 39.782 38.460 -0.022 0.000 1.294 89 Y HN 0.860 nan 8.280 nan 0.000 0.475 90 S N 0.429 116.231 115.700 0.169 0.000 3.551 90 S HA -0.076 4.394 4.470 -0.000 0.000 0.547 90 S C -1.267 173.345 174.600 0.021 0.000 0.699 90 S CA -0.071 58.168 58.200 0.066 0.000 1.399 90 S CB -1.229 62.005 63.200 0.056 0.000 0.922 90 S HN 0.757 nan 8.310 nan 0.000 0.818 91 V N 6.183 126.087 119.914 -0.017 0.000 2.383 91 V HA 0.378 4.498 4.120 -0.000 0.000 0.275 91 V C 1.088 177.122 176.094 -0.101 0.000 1.036 91 V CA -0.299 61.969 62.300 -0.052 0.000 0.889 91 V CB 1.630 33.412 31.823 -0.070 0.000 0.985 91 V HN 0.716 nan 8.190 nan 0.000 0.459 92 K N 2.869 123.218 120.400 -0.085 0.000 2.493 92 K HA 0.303 4.623 4.320 -0.000 0.000 0.207 92 K C 0.230 176.756 176.600 -0.123 0.000 1.033 92 K CA 0.041 56.268 56.287 -0.100 0.000 1.161 92 K CB 0.548 33.016 32.500 -0.053 0.000 0.873 92 K HN 0.814 nan 8.250 nan 0.000 0.491 93 S N -1.756 113.838 115.700 -0.177 0.000 2.578 93 S HA 0.279 4.749 4.470 -0.000 0.000 0.272 93 S C -0.198 174.281 174.600 -0.201 0.000 1.145 93 S CA -0.876 57.237 58.200 -0.145 0.000 0.835 93 S CB 0.160 63.365 63.200 0.009 0.000 1.104 93 S HN 0.027 nan 8.310 nan 0.000 0.458 94 F N 0.996 120.987 119.950 0.070 0.000 2.512 94 F HA 0.241 4.768 4.527 -0.000 0.000 0.296 94 F C 2.137 177.960 175.800 0.038 0.000 1.110 94 F CA 0.379 58.410 58.000 0.052 0.000 1.446 94 F CB -0.190 38.843 39.000 0.055 0.000 1.092 94 F HN 0.576 nan 8.300 nan 0.000 0.554 95 E N 0.604 120.939 120.200 0.226 0.000 2.107 95 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 95 E C 1.830 178.485 176.600 0.091 0.000 0.982 95 E CA 0.948 57.438 56.400 0.150 0.000 0.809 95 E CB -0.348 29.443 29.700 0.151 0.000 0.756 95 E HN 0.382 nan 8.360 nan 0.000 0.459 96 E N 0.397 120.637 120.200 0.066 0.000 2.171 96 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 96 E C 1.762 178.384 176.600 0.037 0.000 0.997 96 E CA 0.836 57.258 56.400 0.036 0.000 0.810 96 E CB -0.159 29.547 29.700 0.011 0.000 0.738 96 E HN 0.267 nan 8.360 nan 0.000 0.467 97 L N -0.006 121.248 121.223 0.052 0.000 2.275 97 L HA -0.029 4.311 4.340 -0.000 0.000 0.215 97 L C 0.364 177.266 176.870 0.053 0.000 1.119 97 L CA 0.518 55.391 54.840 0.055 0.000 0.790 97 L CB -0.340 41.769 42.059 0.084 0.000 0.919 97 L HN 0.139 nan 8.230 nan 0.000 0.443 98 R N -0.730 119.801 120.500 0.052 0.000 3.418 98 R HA -0.146 4.194 4.340 -0.000 0.000 0.274 98 R C -0.575 175.746 176.300 0.036 0.000 1.108 98 R CA 0.032 56.154 56.100 0.037 0.000 0.741 98 R CB -2.791 27.526 30.300 0.030 0.000 1.223 98 R HN 0.226 nan 8.270 nan 0.000 0.434 99 L N 1.263 122.510 121.223 0.040 0.000 2.417 99 L HA 0.220 4.560 4.340 -0.000 0.000 0.268 99 L C 1.060 177.931 176.870 0.003 0.000 1.158 99 L CA -0.340 54.522 54.840 0.037 0.000 0.819 99 L CB 0.439 42.524 42.059 0.044 0.000 1.112 99 L HN 0.030 nan 8.230 nan 0.000 0.458 100 K N 2.788 123.190 120.400 0.002 0.000 2.569 100 K HA -0.121 4.199 4.320 -0.000 0.000 0.280 100 K C -1.588 174.961 176.600 -0.085 0.000 0.984 100 K CA -0.655 55.601 56.287 -0.051 0.000 1.064 100 K CB 0.095 32.541 32.500 -0.090 0.000 0.866 100 K HN 0.340 nan 8.250 nan 0.000 0.492 101 P HA -0.241 nan 4.420 nan 0.000 0.216 101 P C 0.983 178.194 177.300 -0.148 0.000 1.150 101 P CA 1.271 64.304 63.100 -0.111 0.000 0.837 101 P CB 0.151 31.793 31.700 -0.097 0.000 0.786 102 Q N -1.115 118.578 119.800 -0.179 0.000 2.297 102 Q HA -0.070 4.270 4.340 -0.000 0.000 0.204 102 Q C 1.916 177.898 176.000 -0.030 0.000 0.962 102 Q CA 0.951 56.665 55.803 -0.149 0.000 0.879 102 Q CB -1.268 27.342 28.738 -0.214 0.000 0.947 102 Q HN 0.244 nan 8.270 nan 0.000 0.462 103 L N 1.057 122.250 121.223 -0.051 0.000 2.049 103 L HA -0.009 4.331 4.340 -0.000 0.000 0.203 103 L C 2.097 178.949 176.870 -0.031 0.000 1.074 103 L CA 1.228 56.128 54.840 0.100 0.000 0.749 103 L CB -1.187 40.967 42.059 0.159 0.000 0.907 103 L HN 0.261 nan 8.230 nan 0.000 0.439 104 L N -0.196 120.945 121.223 -0.137 0.000 2.187 104 L HA -0.201 4.139 4.340 -0.000 0.000 0.213 104 L C 2.427 178.958 176.870 -0.564 0.000 1.100 104 L CA 1.867 56.500 54.840 -0.344 0.000 0.765 104 L CB -0.912 40.963 42.059 -0.307 0.000 0.904 104 L HN 0.476 nan 8.230 nan 0.000 0.437 105 Q N -0.126 119.481 119.800 -0.322 0.000 2.016 105 Q HA -0.051 4.289 4.340 -0.000 0.000 0.200 105 Q C 2.220 178.192 176.000 -0.047 0.000 0.978 105 Q CA 2.054 57.702 55.803 -0.259 0.000 0.833 105 Q CB -1.077 27.412 28.738 -0.414 0.000 0.895 105 Q HN 0.499 nan 8.270 nan 0.000 0.427 106 G N -0.097 108.810 108.800 0.178 0.000 2.547 106 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.221 106 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.221 106 G C 1.450 176.324 174.900 -0.042 0.000 1.140 106 G CA 1.504 46.740 45.100 0.226 0.000 0.760 106 G HN 0.327 nan 8.290 nan 0.000 0.583 107 V N -0.045 119.764 119.914 -0.175 0.000 2.261 107 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 107 V C 2.468 178.427 176.094 -0.226 0.000 1.047 107 V CA 1.704 63.822 62.300 -0.302 0.000 1.015 107 V CB -0.824 30.722 31.823 -0.461 0.000 0.642 107 V HN 0.377 nan 8.190 nan 0.000 0.446 108 Y N 0.973 121.170 120.300 -0.171 0.000 2.053 108 Y HA -0.268 4.282 4.550 -0.000 0.000 0.277 108 Y C 2.690 178.520 175.900 -0.117 0.000 1.159 108 Y CA 1.008 59.036 58.100 -0.120 0.000 1.125 108 Y CB -1.694 36.717 38.460 -0.083 0.000 0.969 108 Y HN 0.201 nan 8.280 nan 0.000 0.492 109 A N 0.244 123.130 122.820 0.110 0.000 1.954 109 A HA -0.298 4.022 4.320 -0.000 0.000 0.222 109 A C 2.213 179.752 177.584 -0.075 0.000 1.199 109 A CA 2.511 54.590 52.037 0.070 0.000 0.657 109 A CB -1.003 18.115 19.000 0.197 0.000 0.823 109 A HN 0.508 nan 8.150 nan 0.000 0.463 110 M N -1.209 118.235 119.600 -0.258 0.000 2.682 110 M HA 0.126 4.606 4.480 -0.000 0.000 0.235 110 M C 1.387 177.476 176.300 -0.351 0.000 1.114 110 M CA 0.785 55.808 55.300 -0.461 0.000 1.053 110 M CB -0.382 31.599 32.600 -1.032 0.000 1.599 110 M HN 0.746 nan 8.290 nan 0.000 0.520 111 G N 0.822 109.539 108.800 -0.139 0.000 2.153 111 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.252 111 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.252 111 G C -0.151 174.863 174.900 0.191 0.000 0.994 111 G CA -0.370 44.740 45.100 0.018 0.000 0.698 111 G HN 0.355 nan 8.290 nan 0.000 0.521 112 F N 0.890 120.837 119.950 -0.005 0.000 2.456 112 F HA 0.370 4.897 4.527 -0.000 0.000 0.358 112 F C 1.269 177.105 175.800 0.060 0.000 1.095 112 F CA -0.841 57.151 58.000 -0.013 0.000 1.216 112 F CB 0.908 39.782 39.000 -0.209 0.000 1.125 112 F HN 0.178 nan 8.300 nan 0.000 0.549 113 N N 1.587 120.505 118.700 0.363 0.000 2.820 113 N HA 0.079 4.819 4.740 -0.000 0.000 0.236 113 N C -0.042 175.714 175.510 0.410 0.000 1.023 113 N CA 0.156 53.383 53.050 0.295 0.000 1.062 113 N CB 0.705 39.299 38.487 0.179 0.000 1.582 113 N HN 0.294 nan 8.380 nan 0.000 0.485 114 R N 1.256 121.964 120.500 0.347 0.000 2.740 114 R HA 0.528 4.868 4.340 -0.000 0.000 0.282 114 R C -2.525 173.854 176.300 0.131 0.000 0.969 114 R CA -1.982 54.243 56.100 0.208 0.000 0.918 114 R CB 0.975 31.312 30.300 0.063 0.000 1.175 114 R HN 0.213 nan 8.270 nan 0.000 0.464 115 P HA -0.038 nan 4.420 nan 0.000 0.269 115 P C -0.001 177.200 177.300 -0.166 0.000 1.217 115 P CA 0.061 62.887 63.100 -0.457 0.000 0.783 115 P CB 0.482 31.762 31.700 -0.699 0.000 0.898 116 S N 0.977 116.600 115.700 -0.128 0.000 2.652 116 S HA 0.245 4.715 4.470 -0.000 0.000 0.270 116 S C 1.304 175.855 174.600 -0.081 0.000 1.243 116 S CA -0.359 57.784 58.200 -0.094 0.000 0.999 116 S CB 0.945 64.086 63.200 -0.099 0.000 0.973 116 S HN 0.230 nan 8.310 nan 0.000 0.544 117 K N 0.782 121.146 120.400 -0.060 0.000 2.049 117 K HA -0.168 4.152 4.320 -0.000 0.000 0.219 117 K C 1.637 178.212 176.600 -0.042 0.000 1.056 117 K CA 2.147 58.404 56.287 -0.050 0.000 0.946 117 K CB -1.040 31.436 32.500 -0.040 0.000 0.723 117 K HN 0.683 nan 8.250 nan 0.000 0.453 118 I N 0.880 121.434 120.570 -0.027 0.000 2.394 118 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 118 I C 2.121 178.243 176.117 0.007 0.000 1.136 118 I CA 1.399 62.698 61.300 -0.001 0.000 1.425 118 I CB -0.200 37.818 38.000 0.030 0.000 1.079 118 I HN 0.309 nan 8.210 nan 0.000 0.425 119 Q N -0.310 119.479 119.800 -0.018 0.000 2.123 119 Q HA -0.176 4.164 4.340 -0.000 0.000 0.199 119 Q C 2.061 178.036 176.000 -0.041 0.000 0.966 119 Q CA 1.213 57.006 55.803 -0.017 0.000 0.845 119 Q CB -0.117 28.591 28.738 -0.049 0.000 0.907 119 Q HN 0.501 nan 8.270 nan 0.000 0.439 120 E N 0.626 120.782 120.200 -0.073 0.000 2.108 120 E HA -0.253 4.097 4.350 -0.000 0.000 0.203 120 E C 1.368 177.958 176.600 -0.017 0.000 1.022 120 E CA 1.668 58.025 56.400 -0.072 0.000 0.823 120 E CB -0.155 29.505 29.700 -0.068 0.000 0.744 120 E HN 0.440 nan 8.360 nan 0.000 0.456 121 N N -0.227 118.477 118.700 0.006 0.000 2.387 121 N HA 0.040 4.780 4.740 -0.000 0.000 0.176 121 N C 1.625 177.169 175.510 0.058 0.000 1.022 121 N CA 0.692 53.770 53.050 0.048 0.000 0.883 121 N CB 0.069 38.576 38.487 0.033 0.000 1.019 121 N HN 0.080 nan 8.380 nan 0.000 0.435 122 A N 1.301 124.153 122.820 0.054 0.000 1.858 122 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 122 A C 2.039 179.675 177.584 0.086 0.000 1.190 122 A CA 1.047 53.134 52.037 0.084 0.000 0.617 122 A CB -0.884 18.195 19.000 0.131 0.000 0.827 122 A HN 0.160 nan 8.150 nan 0.000 0.443 123 L N -0.455 120.811 121.223 0.071 0.000 2.083 123 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 123 L C -0.502 176.403 176.870 0.058 0.000 1.083 123 L CA 1.315 56.200 54.840 0.074 0.000 0.752 123 L CB -1.665 40.428 42.059 0.056 0.000 0.899 123 L HN 0.257 nan 8.230 nan 0.000 0.433 124 P HA -0.194 nan 4.420 nan 0.000 0.214 124 P C 1.965 179.282 177.300 0.029 0.000 1.163 124 P CA 1.468 64.585 63.100 0.028 0.000 0.889 124 P CB 0.043 31.756 31.700 0.022 0.000 0.790 125 L N -2.050 119.194 121.223 0.035 0.000 1.989 125 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 125 L C 2.696 179.593 176.870 0.046 0.000 1.071 125 L CA 1.853 56.712 54.840 0.031 0.000 0.749 125 L CB -0.979 41.101 42.059 0.035 0.000 0.890 125 L HN -0.088 nan 8.230 nan 0.000 0.431 126 M N -0.971 118.671 119.600 0.070 0.000 2.149 126 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 126 M C 1.611 177.960 176.300 0.082 0.000 1.064 126 M CA 1.688 57.043 55.300 0.093 0.000 1.102 126 M CB -0.127 32.555 32.600 0.138 0.000 1.369 126 M HN 0.177 nan 8.290 nan 0.000 0.408 127 L N -0.540 120.726 121.223 0.071 0.000 2.700 127 L HA 0.333 4.673 4.340 -0.000 0.000 0.234 127 L C 0.902 177.800 176.870 0.046 0.000 1.156 127 L CA -0.853 54.026 54.840 0.065 0.000 0.946 127 L CB -0.405 41.697 42.059 0.071 0.000 1.216 127 L HN 0.082 nan 8.230 nan 0.000 0.493 128 A N 0.444 123.285 122.820 0.036 0.000 2.475 128 A HA 0.095 4.415 4.320 -0.000 0.000 0.239 128 A C 0.271 177.870 177.584 0.025 0.000 1.087 128 A CA 0.244 52.294 52.037 0.021 0.000 0.779 128 A CB 0.121 19.128 19.000 0.012 0.000 1.036 128 A HN 0.352 nan 8.150 nan 0.000 0.506 129 E N 1.314 121.524 120.200 0.016 0.000 2.183 129 E HA 0.334 4.684 4.350 -0.000 0.000 0.250 129 E C -2.032 174.575 176.600 0.013 0.000 0.901 129 E CA -1.503 54.907 56.400 0.018 0.000 0.741 129 E CB 0.801 30.510 29.700 0.016 0.000 1.182 129 E HN 0.637 nan 8.360 nan 0.000 0.425 130 P HA 0.294 nan 4.420 nan 0.000 0.275 130 P C -2.724 174.592 177.300 0.026 0.000 1.266 130 P CA -1.502 61.612 63.100 0.023 0.000 0.793 130 P CB -0.081 31.632 31.700 0.022 0.000 1.074 131 P HA 0.202 nan 4.420 nan 0.000 0.274 131 P C -0.466 176.856 177.300 0.036 0.000 1.237 131 P CA -0.032 63.093 63.100 0.042 0.000 0.793 131 P CB 0.502 32.236 31.700 0.057 0.000 0.977 132 Q N 1.025 120.848 119.800 0.037 0.000 2.297 132 Q HA 0.371 4.711 4.340 -0.000 0.000 0.268 132 Q C -0.387 175.633 176.000 0.034 0.000 1.045 132 Q CA -0.925 54.896 55.803 0.029 0.000 0.861 132 Q CB 1.225 29.975 28.738 0.020 0.000 1.344 132 Q HN 0.370 nan 8.270 nan 0.000 0.452 133 N N 0.692 119.407 118.700 0.025 0.000 2.445 133 N HA 0.537 5.277 4.740 -0.000 0.000 0.264 133 N C -1.096 174.412 175.510 -0.002 0.000 1.227 133 N CA -0.281 52.780 53.050 0.019 0.000 0.963 133 N CB 0.579 39.076 38.487 0.016 0.000 1.188 133 N HN 0.349 nan 8.380 nan 0.000 0.491 134 L N 0.371 121.570 121.223 -0.041 0.000 2.505 134 L HA 0.574 4.914 4.340 -0.000 0.000 0.259 134 L C -1.727 175.032 176.870 -0.184 0.000 0.952 134 L CA -0.336 54.446 54.840 -0.096 0.000 0.840 134 L CB 1.550 43.543 42.059 -0.109 0.000 1.358 134 L HN 0.496 nan 8.230 nan 0.000 0.409 135 I N 3.932 124.422 120.570 -0.133 0.000 2.389 135 I HA 0.782 4.952 4.170 -0.000 0.000 0.288 135 I C -0.362 175.641 176.117 -0.189 0.000 0.999 135 I CA -0.584 60.645 61.300 -0.117 0.000 1.129 135 I CB 1.830 39.925 38.000 0.157 0.000 1.288 135 I HN 0.786 nan 8.210 nan 0.000 0.444 136 A N 6.260 128.893 122.820 -0.311 0.000 2.371 136 A HA 0.630 4.950 4.320 -0.000 0.000 0.311 136 A C -0.940 176.585 177.584 -0.097 0.000 1.068 136 A CA -0.526 51.369 52.037 -0.237 0.000 0.744 136 A CB 1.960 20.791 19.000 -0.282 0.000 1.239 136 A HN 0.651 nan 8.150 nan 0.000 0.435 137 Q N 1.796 121.507 119.800 -0.148 0.000 2.394 137 Q HA 0.539 4.879 4.340 -0.000 0.000 0.261 137 Q C -1.120 174.851 176.000 -0.047 0.000 1.023 137 Q CA -0.139 55.594 55.803 -0.118 0.000 0.720 137 Q CB 1.291 29.770 28.738 -0.432 0.000 1.241 137 Q HN 1.048 nan 8.270 nan 0.000 0.483 138 S N 2.138 117.868 115.700 0.050 0.000 2.556 138 S HA 0.497 4.967 4.470 -0.000 0.000 0.271 138 S C -0.537 174.104 174.600 0.068 0.000 1.135 138 S CA -0.849 57.377 58.200 0.042 0.000 0.858 138 S CB 1.586 64.812 63.200 0.044 0.000 1.114 138 S HN 0.614 nan 8.310 nan 0.000 0.468 139 Q N 1.385 121.211 119.800 0.044 0.000 2.471 139 Q HA 0.592 4.932 4.340 -0.000 0.000 0.223 139 Q C -0.426 175.602 176.000 0.047 0.000 1.045 139 Q CA -0.647 55.184 55.803 0.047 0.000 0.956 139 Q CB 0.101 28.857 28.738 0.030 0.000 1.249 139 Q HN 0.595 nan 8.270 nan 0.000 0.549 140 S N 0.141 115.868 115.700 0.045 0.000 2.549 140 S HA 0.377 4.847 4.470 -0.000 0.000 0.286 140 S C 0.850 175.465 174.600 0.025 0.000 1.314 140 S CA 0.291 58.515 58.200 0.039 0.000 1.062 140 S CB 0.215 63.438 63.200 0.037 0.000 0.865 140 S HN 1.100 nan 8.310 nan 0.000 0.498 141 G N 2.401 111.212 108.800 0.019 0.000 2.149 141 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.235 141 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.235 141 G C 0.456 175.355 174.900 -0.002 0.000 1.018 141 G CA 0.307 45.412 45.100 0.008 0.000 0.728 141 G HN 0.698 nan 8.290 nan 0.000 0.508 142 T N -0.983 113.571 114.554 0.000 0.000 3.039 142 T HA 0.433 4.782 4.350 -0.000 0.000 0.250 142 T C 2.002 176.684 174.700 -0.031 0.000 1.052 142 T CA 1.553 63.649 62.100 -0.007 0.000 1.125 142 T CB 0.335 69.212 68.868 0.016 0.000 0.908 142 T HN 1.955 nan 8.240 nan 0.000 0.473 143 G N 1.466 110.243 108.800 -0.039 0.000 2.145 143 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.145 143 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.145 143 G C 0.700 175.555 174.900 -0.075 0.000 1.017 143 G CA 0.274 45.323 45.100 -0.085 0.000 0.682 143 G HN 0.331 nan 8.290 nan 0.000 0.504 144 K N 0.390 120.774 120.400 -0.027 0.000 2.000 144 K HA -0.102 4.218 4.320 -0.000 0.000 0.218 144 K C 2.759 179.165 176.600 -0.323 0.000 1.053 144 K CA 2.650 58.925 56.287 -0.019 0.000 0.946 144 K CB -0.542 32.012 32.500 0.090 0.000 0.723 144 K HN 0.433 nan 8.250 nan 0.000 0.446 145 T N 0.741 115.021 114.554 -0.457 0.000 2.652 145 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 145 T C 1.978 176.096 174.700 -0.970 0.000 1.039 145 T CA 1.488 62.913 62.100 -1.125 0.000 1.153 145 T CB -0.730 67.801 68.868 -0.561 0.000 0.863 145 T HN 0.348 nan 8.240 nan 0.000 0.428 146 A N 2.172 124.749 122.820 -0.405 0.000 1.869 146 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 146 A C 2.774 180.245 177.584 -0.188 0.000 1.203 146 A CA 2.701 54.635 52.037 -0.172 0.000 0.638 146 A CB -1.537 17.427 19.000 -0.060 0.000 0.831 146 A HN 0.611 nan 8.150 nan 0.000 0.450 147 A N -0.449 122.277 122.820 -0.157 0.000 1.903 147 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 147 A C 2.036 179.638 177.584 0.029 0.000 1.191 147 A CA 2.185 54.216 52.037 -0.011 0.000 0.638 147 A CB -0.998 18.051 19.000 0.082 0.000 0.823 147 A HN 1.193 nan 8.150 nan 0.000 0.451 148 F N -1.442 118.449 119.950 -0.097 0.000 2.387 148 F HA 0.154 4.681 4.527 -0.000 0.000 0.294 148 F C 1.835 177.604 175.800 -0.051 0.000 1.093 148 F CA 0.570 58.522 58.000 -0.080 0.000 1.420 148 F CB -1.081 37.771 39.000 -0.247 0.000 1.086 148 F HN -0.054 nan 8.300 nan 0.000 0.531 149 V N 1.720 121.443 119.914 -0.318 0.000 2.313 149 V HA -0.355 3.765 4.120 -0.000 0.000 0.253 149 V C 2.605 178.689 176.094 -0.016 0.000 1.070 149 V CA 2.314 64.528 62.300 -0.144 0.000 1.057 149 V CB -0.821 30.871 31.823 -0.219 0.000 0.653 149 V HN 0.492 nan 8.190 nan 0.000 0.450 150 L N -0.660 120.571 121.223 0.013 0.000 1.961 150 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 150 L C 2.724 179.652 176.870 0.096 0.000 1.072 150 L CA 1.701 56.585 54.840 0.072 0.000 0.749 150 L CB -0.884 41.241 42.059 0.110 0.000 0.889 150 L HN 0.350 nan 8.230 nan 0.000 0.432 151 A N 0.007 122.906 122.820 0.133 0.000 1.916 151 A HA -0.396 3.924 4.320 -0.000 0.000 0.224 151 A C 2.211 179.866 177.584 0.119 0.000 1.366 151 A CA 3.037 55.164 52.037 0.151 0.000 0.692 151 A CB -0.906 18.226 19.000 0.219 0.000 0.841 151 A HN 0.471 nan 8.150 nan 0.000 0.480 152 M N -1.146 118.521 119.600 0.112 0.000 2.062 152 M HA -0.060 4.420 4.480 -0.000 0.000 0.259 152 M C 2.279 178.589 176.300 0.017 0.000 1.076 152 M CA 1.683 57.023 55.300 0.068 0.000 1.122 152 M CB -0.621 32.015 32.600 0.060 0.000 1.312 152 M HN 0.396 nan 8.290 nan 0.000 0.412 153 L N 0.398 121.603 121.223 -0.030 0.000 2.089 153 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 153 L C 2.619 179.508 176.870 0.032 0.000 1.079 153 L CA 1.629 56.387 54.840 -0.137 0.000 0.758 153 L CB -1.041 40.906 42.059 -0.188 0.000 0.891 153 L HN 0.467 nan 8.230 nan 0.000 0.433 154 S N -1.740 114.022 115.700 0.102 0.000 2.603 154 S HA -0.073 4.397 4.470 -0.000 0.000 0.229 154 S C 1.628 176.297 174.600 0.115 0.000 0.972 154 S CA 0.351 58.638 58.200 0.145 0.000 0.935 154 S CB 0.042 63.315 63.200 0.123 0.000 0.769 154 S HN 0.448 nan 8.310 nan 0.000 0.536 155 Q N 0.535 120.387 119.800 0.087 0.000 2.350 155 Q HA 0.300 4.639 4.340 -0.000 0.000 0.225 155 Q C -0.030 176.007 176.000 0.063 0.000 0.878 155 Q CA 0.179 56.027 55.803 0.075 0.000 0.935 155 Q CB 0.775 29.555 28.738 0.069 0.000 1.099 155 Q HN 0.482 nan 8.270 nan 0.000 0.527 156 V N 2.811 122.752 119.914 0.046 0.000 2.455 156 V HA 0.101 4.221 4.120 -0.000 0.000 0.273 156 V C 0.180 176.308 176.094 0.057 0.000 1.045 156 V CA -0.420 61.883 62.300 0.006 0.000 0.976 156 V CB 0.975 32.747 31.823 -0.086 0.000 0.993 156 V HN 0.083 nan 8.190 nan 0.000 0.475 157 E N 8.004 128.213 120.200 0.014 0.000 2.014 157 E HA 0.350 4.700 4.350 -0.000 0.000 0.275 157 E C -2.085 174.505 176.600 -0.018 0.000 0.997 157 E CA -2.198 54.216 56.400 0.023 0.000 0.804 157 E CB 1.646 31.343 29.700 -0.006 0.000 1.090 157 E HN 0.318 nan 8.360 nan 0.000 0.401 158 P HA -0.192 nan 4.420 nan 0.000 0.215 158 P C 0.876 178.158 177.300 -0.031 0.000 1.153 158 P CA 1.886 64.997 63.100 0.017 0.000 0.853 158 P CB 0.151 31.914 31.700 0.105 0.000 0.788 159 A N -1.037 121.774 122.820 -0.014 0.000 2.084 159 A HA -0.170 4.150 4.320 -0.000 0.000 0.221 159 A C 0.884 178.433 177.584 -0.058 0.000 1.161 159 A CA 1.325 53.349 52.037 -0.021 0.000 0.653 159 A CB -1.251 17.747 19.000 -0.002 0.000 0.802 159 A HN 0.214 nan 8.150 nan 0.000 0.457 160 N N 0.991 119.608 118.700 -0.139 0.000 2.469 160 N HA 0.239 4.979 4.740 -0.000 0.000 0.239 160 N C -0.794 174.442 175.510 -0.456 0.000 1.053 160 N CA 0.075 52.940 53.050 -0.308 0.000 0.937 160 N CB 0.918 39.125 38.487 -0.467 0.000 1.163 160 N HN 0.297 nan 8.380 nan 0.000 0.509 161 K N 2.910 123.182 120.400 -0.212 0.000 2.278 161 K HA 0.117 4.437 4.320 -0.000 0.000 0.237 161 K C -0.872 175.738 176.600 0.016 0.000 1.229 161 K CA -0.227 56.003 56.287 -0.094 0.000 1.155 161 K CB -0.623 31.878 32.500 0.002 0.000 1.590 161 K HN 0.566 nan 8.250 nan 0.000 0.290 162 Y N -2.841 117.471 120.300 0.019 0.000 2.620 162 Y HA 0.324 4.874 4.550 -0.000 0.000 0.331 162 Y C -3.312 172.609 175.900 0.034 0.000 1.173 162 Y CA -3.582 54.532 58.100 0.024 0.000 1.076 162 Y CB 0.357 38.831 38.460 0.024 0.000 1.336 162 Y HN 0.027 nan 8.280 nan 0.000 0.459 163 P HA 0.170 nan 4.420 nan 0.000 0.264 163 P C -0.514 176.922 177.300 0.226 0.000 1.193 163 P CA 0.385 63.593 63.100 0.181 0.000 0.763 163 P CB 0.839 32.653 31.700 0.189 0.000 0.810 164 Q N 0.459 120.331 119.800 0.120 0.000 2.245 164 Q HA 0.212 4.552 4.340 -0.000 0.000 0.250 164 Q C -0.271 175.786 176.000 0.096 0.000 0.830 164 Q CA 0.292 56.168 55.803 0.121 0.000 0.950 164 Q CB 0.698 29.463 28.738 0.046 0.000 1.124 164 Q HN 0.405 nan 8.270 nan 0.000 0.502 165 C N 0.957 120.303 119.300 0.077 0.000 2.712 165 C HA 0.703 5.163 4.460 -0.000 0.000 0.308 165 C C -1.025 174.014 174.990 0.081 0.000 1.201 165 C CA -0.765 58.299 59.018 0.077 0.000 1.554 165 C CB 1.741 29.504 27.740 0.038 0.000 2.117 165 C HN 0.393 nan 8.230 nan 0.000 0.480 166 L N 2.558 123.845 121.223 0.107 0.000 2.505 166 L HA 0.643 4.983 4.340 -0.000 0.000 0.266 166 L C -1.292 175.595 176.870 0.029 0.000 0.954 166 L CA -0.057 54.852 54.840 0.116 0.000 0.852 166 L CB 1.479 43.691 42.059 0.253 0.000 1.282 166 L HN 0.898 nan 8.230 nan 0.000 0.403 167 C N 6.743 126.009 119.300 -0.057 0.000 2.356 167 C HA 0.498 4.958 4.460 -0.000 0.000 0.324 167 C C -0.346 174.541 174.990 -0.172 0.000 1.167 167 C CA -0.686 58.235 59.018 -0.161 0.000 1.420 167 C CB 0.121 27.800 27.740 -0.101 0.000 2.036 167 C HN 0.734 nan 8.230 nan 0.000 0.435 168 L N 5.647 126.724 121.223 -0.244 0.000 2.319 168 L HA 0.416 4.755 4.340 -0.000 0.000 0.280 168 L C 0.553 177.337 176.870 -0.143 0.000 1.099 168 L CA 0.381 55.114 54.840 -0.179 0.000 0.828 168 L CB 1.189 43.141 42.059 -0.179 0.000 1.150 168 L HN 0.674 nan 8.230 nan 0.000 0.442 169 S N 3.969 119.616 115.700 -0.088 0.000 2.578 169 S HA 0.453 4.923 4.470 -0.000 0.000 0.301 169 S C -1.625 172.991 174.600 0.027 0.000 1.091 169 S CA -1.010 57.175 58.200 -0.024 0.000 1.032 169 S CB 2.188 65.384 63.200 -0.007 0.000 1.064 169 S HN 0.487 nan 8.310 nan 0.000 0.508 170 P HA 0.054 nan 4.420 nan 0.000 0.226 170 P C 0.409 177.841 177.300 0.220 0.000 1.161 170 P CA 0.677 63.900 63.100 0.205 0.000 0.804 170 P CB -0.066 31.728 31.700 0.157 0.000 0.829 171 T N -4.917 109.724 114.554 0.145 0.000 2.932 171 T HA 0.277 4.627 4.350 -0.000 0.000 0.289 171 T C 0.656 175.454 174.700 0.164 0.000 1.039 171 T CA -0.718 61.477 62.100 0.158 0.000 1.024 171 T CB 1.129 70.073 68.868 0.127 0.000 1.090 171 T HN -0.114 nan 8.240 nan 0.000 0.496 172 Y N 1.635 121.969 120.300 0.057 0.000 2.207 172 Y HA -0.085 4.465 4.550 -0.000 0.000 0.287 172 Y C 2.024 177.957 175.900 0.054 0.000 1.156 172 Y CA 1.920 60.050 58.100 0.050 0.000 1.182 172 Y CB -0.161 38.324 38.460 0.041 0.000 0.979 172 Y HN 0.811 nan 8.280 nan 0.000 0.521 173 E N -0.738 119.557 120.200 0.158 0.000 2.476 173 E HA 0.023 4.373 4.350 -0.000 0.000 0.191 173 E C 0.822 177.434 176.600 0.019 0.000 1.064 173 E CA 0.230 56.675 56.400 0.075 0.000 0.866 173 E CB 0.178 29.979 29.700 0.169 0.000 0.952 173 E HN 0.405 nan 8.360 nan 0.000 0.492 174 L N -0.237 120.998 121.223 0.020 0.000 2.717 174 L HA 0.263 4.603 4.340 -0.000 0.000 0.239 174 L C 2.109 178.985 176.870 0.010 0.000 1.086 174 L CA 0.567 55.421 54.840 0.023 0.000 0.897 174 L CB -0.251 41.838 42.059 0.050 0.000 1.214 174 L HN 0.060 nan 8.230 nan 0.000 0.508 175 A N 0.051 122.862 122.820 -0.014 0.000 1.902 175 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 175 A C 2.187 179.800 177.584 0.049 0.000 1.181 175 A CA 1.640 53.669 52.037 -0.013 0.000 0.623 175 A CB -0.648 18.334 19.000 -0.030 0.000 0.818 175 A HN 0.318 nan 8.150 nan 0.000 0.443 176 L N -1.132 120.079 121.223 -0.019 0.000 2.093 176 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 176 L C 2.889 179.778 176.870 0.032 0.000 1.085 176 L CA 1.793 56.643 54.840 0.017 0.000 0.755 176 L CB -0.597 41.342 42.059 -0.200 0.000 0.904 176 L HN 0.589 nan 8.230 nan 0.000 0.435 177 Q N -0.332 119.469 119.800 0.002 0.000 2.083 177 Q HA -0.157 4.183 4.340 -0.000 0.000 0.198 177 Q C 2.055 178.061 176.000 0.010 0.000 0.969 177 Q CA 1.839 57.645 55.803 0.005 0.000 0.838 177 Q CB 0.152 28.893 28.738 0.006 0.000 0.900 177 Q HN 0.377 nan 8.270 nan 0.000 0.436 178 T N -0.183 114.383 114.554 0.020 0.000 2.915 178 T HA -0.087 4.262 4.350 -0.000 0.000 0.269 178 T C 1.482 176.182 174.700 0.000 0.000 1.071 178 T CA 0.915 63.021 62.100 0.010 0.000 1.132 178 T CB -0.485 68.421 68.868 0.063 0.000 0.878 178 T HN 0.562 nan 8.240 nan 0.000 0.479 179 G N 2.158 110.983 108.800 0.042 0.000 2.514 179 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 179 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 179 G C 1.533 176.464 174.900 0.051 0.000 1.198 179 G CA 0.898 46.044 45.100 0.075 0.000 0.780 179 G HN 0.439 nan 8.290 nan 0.000 0.565 180 K N -0.015 120.412 120.400 0.046 0.000 2.089 180 K HA -0.113 4.207 4.320 -0.000 0.000 0.210 180 K C 2.557 179.134 176.600 -0.038 0.000 1.048 180 K CA 1.430 57.716 56.287 -0.001 0.000 0.926 180 K CB -0.420 32.072 32.500 -0.013 0.000 0.714 180 K HN 0.268 nan 8.250 nan 0.000 0.448 181 V N 1.718 121.604 119.914 -0.046 0.000 2.295 181 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 181 V C 2.213 178.251 176.094 -0.093 0.000 1.049 181 V CA 1.669 63.923 62.300 -0.076 0.000 1.024 181 V CB -0.521 31.246 31.823 -0.093 0.000 0.648 181 V HN 0.264 nan 8.190 nan 0.000 0.447 182 I N 0.099 120.617 120.570 -0.087 0.000 2.113 182 I HA -0.251 3.919 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 1.902 63.141 61.300 -0.101 0.000 1.332 182 I CB -0.583 37.359 38.000 -0.097 0.000 1.044 182 I HN 0.348 nan 8.210 nan 0.000 0.402 183 E N 0.453 120.606 120.200 -0.078 0.000 2.070 183 E HA -0.342 4.008 4.350 -0.000 0.000 0.197 183 E C 2.144 178.673 176.600 -0.118 0.000 1.004 183 E CA 1.604 57.956 56.400 -0.081 0.000 0.805 183 E CB -0.241 29.439 29.700 -0.034 0.000 0.744 183 E HN 0.486 nan 8.360 nan 0.000 0.451 184 Q N 0.581 120.311 119.800 -0.117 0.000 2.045 184 Q HA -0.231 4.109 4.340 -0.000 0.000 0.206 184 Q C 2.195 178.090 176.000 -0.175 0.000 0.991 184 Q CA 1.829 57.542 55.803 -0.151 0.000 0.851 184 Q CB -0.084 28.574 28.738 -0.133 0.000 0.911 184 Q HN 0.263 nan 8.270 nan 0.000 0.418 185 M N -0.898 118.617 119.600 -0.142 0.000 2.099 185 M HA -0.058 4.422 4.480 -0.000 0.000 0.262 185 M C 1.855 178.123 176.300 -0.054 0.000 1.067 185 M CA 1.782 57.017 55.300 -0.108 0.000 1.124 185 M CB -0.168 32.378 32.600 -0.090 0.000 1.353 185 M HN 0.408 nan 8.290 nan 0.000 0.410 186 G N -0.532 108.210 108.800 -0.096 0.000 2.625 186 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.214 186 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.214 186 G C 1.283 176.183 174.900 -0.001 0.000 1.132 186 G CA 0.502 45.563 45.100 -0.064 0.000 0.782 186 G HN 0.470 nan 8.290 nan 0.000 0.538 187 K N -0.411 119.857 120.400 -0.220 0.000 2.159 187 K HA -0.273 4.047 4.320 -0.000 0.000 0.217 187 K C 1.273 177.575 176.600 -0.498 0.000 1.048 187 K CA 1.974 57.957 56.287 -0.506 0.000 0.941 187 K CB -0.306 31.608 32.500 -0.977 0.000 0.738 187 K HN 0.427 nan 8.250 nan 0.000 0.469 188 F N -1.193 118.815 119.950 0.096 0.000 2.664 188 F HA 0.188 4.715 4.527 -0.000 0.000 0.303 188 F C -0.034 175.788 175.800 0.036 0.000 1.092 188 F CA -0.550 57.474 58.000 0.040 0.000 1.305 188 F CB -0.013 38.975 39.000 -0.020 0.000 1.054 188 F HN -0.132 nan 8.300 nan 0.000 0.565 189 Y N 3.129 123.463 120.300 0.057 0.000 2.335 189 Y HA 0.328 4.878 4.550 -0.000 0.000 0.331 189 Y C -1.956 173.948 175.900 0.008 0.000 1.094 189 Y CA -3.246 54.872 58.100 0.029 0.000 1.253 189 Y CB 0.028 38.488 38.460 -0.000 0.000 1.203 189 Y HN -0.136 nan 8.280 nan 0.000 0.508 190 P HA 0.175 nan 4.420 nan 0.000 0.294 190 P C -0.670 176.672 177.300 0.070 0.000 1.294 190 P CA -0.438 62.711 63.100 0.082 0.000 0.827 190 P CB 1.359 33.091 31.700 0.053 0.000 0.992 191 E N -1.105 119.120 120.200 0.042 0.000 3.286 191 E HA -0.225 4.125 4.350 -0.000 0.000 0.292 191 E C -0.080 176.530 176.600 0.017 0.000 0.928 191 E CA 0.209 56.623 56.400 0.024 0.000 0.982 191 E CB -1.553 28.158 29.700 0.018 0.000 1.500 191 E HN 0.309 nan 8.360 nan 0.000 0.441 192 L N 1.572 122.809 121.223 0.023 0.000 2.361 192 L HA 0.195 4.535 4.340 -0.000 0.000 0.278 192 L C 0.028 176.883 176.870 -0.025 0.000 1.113 192 L CA 0.937 55.767 54.840 -0.016 0.000 0.849 192 L CB 0.435 42.463 42.059 -0.052 0.000 1.155 192 L HN -0.046 nan 8.230 nan 0.000 0.452 193 K N 4.570 124.954 120.400 -0.027 0.000 2.371 193 K HA 0.563 4.883 4.320 -0.000 0.000 0.251 193 K C -1.431 175.164 176.600 -0.008 0.000 0.934 193 K CA -0.861 55.422 56.287 -0.005 0.000 0.798 193 K CB 2.079 34.584 32.500 0.007 0.000 1.204 193 K HN 0.320 nan 8.250 nan 0.000 0.427 194 L N 1.784 123.020 121.223 0.022 0.000 2.334 194 L HA 0.598 4.938 4.340 -0.000 0.000 0.275 194 L C -0.528 176.379 176.870 0.062 0.000 1.036 194 L CA -0.083 54.746 54.840 -0.017 0.000 0.807 194 L CB 1.734 43.761 42.059 -0.053 0.000 1.231 194 L HN 0.801 nan 8.230 nan 0.000 0.438 195 A N 2.541 125.367 122.820 0.009 0.000 2.337 195 A HA 0.684 5.004 4.320 -0.000 0.000 0.329 195 A C -1.653 175.956 177.584 0.041 0.000 1.146 195 A CA -0.328 51.819 52.037 0.182 0.000 0.800 195 A CB 0.557 19.733 19.000 0.294 0.000 1.220 195 A HN 0.532 nan 8.150 nan 0.000 0.472 196 Y N 1.411 121.820 120.300 0.181 0.000 2.712 196 Y HA 0.467 5.017 4.550 -0.000 0.000 0.328 196 Y C 0.823 176.694 175.900 -0.048 0.000 0.995 196 Y CA -0.461 57.664 58.100 0.041 0.000 1.283 196 Y CB 1.414 39.885 38.460 0.018 0.000 1.092 196 Y HN 0.762 nan 8.280 nan 0.000 0.519 197 A N 3.678 126.229 122.820 -0.447 0.000 2.981 197 A HA 0.502 4.822 4.320 -0.000 0.000 0.280 197 A C -0.077 177.241 177.584 -0.442 0.000 1.743 197 A CA -0.120 51.200 52.037 -1.193 0.000 1.430 197 A CB -1.132 16.727 19.000 -1.902 0.000 1.085 197 A HN 0.525 nan 8.150 nan 0.000 0.597 198 V N -0.956 118.920 119.914 -0.064 0.000 3.078 198 V HA 0.573 4.693 4.120 -0.000 0.000 0.311 198 V C 0.296 176.509 176.094 0.199 0.000 1.138 198 V CA -1.529 60.843 62.300 0.119 0.000 1.007 198 V CB 1.359 33.342 31.823 0.267 0.000 1.045 198 V HN 0.669 nan 8.190 nan 0.000 0.432 199 R N 1.470 122.078 120.500 0.180 0.000 2.526 199 R HA 0.207 4.547 4.340 -0.000 0.000 0.319 199 R C 1.141 177.507 176.300 0.110 0.000 0.888 199 R CA 1.682 57.840 56.100 0.097 0.000 1.127 199 R CB -0.542 29.750 30.300 -0.014 0.000 0.888 199 R HN 2.239 nan 8.270 nan 0.000 0.410 200 G N 3.211 112.085 108.800 0.123 0.000 2.149 200 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.235 200 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.235 200 G C -0.019 174.980 174.900 0.165 0.000 1.018 200 G CA 0.305 45.475 45.100 0.116 0.000 0.728 200 G HN 0.917 nan 8.290 nan 0.000 0.508 201 N N -0.738 118.104 118.700 0.237 0.000 2.297 201 N HA 0.380 5.120 4.740 -0.000 0.000 0.232 201 N C 0.921 176.551 175.510 0.199 0.000 1.311 201 N CA 0.294 53.504 53.050 0.267 0.000 0.897 201 N CB 0.466 39.229 38.487 0.460 0.000 1.137 201 N HN 0.202 nan 8.380 nan 0.000 0.449 202 K N -0.437 120.050 120.400 0.144 0.000 2.358 202 K HA 0.216 4.536 4.320 -0.000 0.000 0.197 202 K C -0.287 176.342 176.600 0.047 0.000 1.025 202 K CA -0.107 56.229 56.287 0.082 0.000 1.104 202 K CB -0.038 32.489 32.500 0.046 0.000 0.855 202 K HN 0.477 nan 8.250 nan 0.000 0.531 203 L N 2.614 123.856 121.223 0.032 0.000 2.385 203 L HA 0.154 4.494 4.340 -0.000 0.000 0.281 203 L C 0.348 177.246 176.870 0.047 0.000 1.106 203 L CA 0.010 54.775 54.840 -0.127 0.000 0.856 203 L CB 0.111 41.824 42.059 -0.578 0.000 1.186 203 L HN 0.074 nan 8.230 nan 0.000 0.453 204 E N 2.932 123.143 120.200 0.017 0.000 2.409 204 E HA 0.176 4.526 4.350 -0.000 0.000 0.257 204 E C -0.053 176.653 176.600 0.176 0.000 1.150 204 E CA -0.469 55.982 56.400 0.085 0.000 0.942 204 E CB 0.817 30.537 29.700 0.033 0.000 0.979 204 E HN 0.448 nan 8.360 nan 0.000 0.447 205 R N -0.277 120.320 120.500 0.160 0.000 2.774 205 R HA 0.207 4.547 4.340 -0.000 0.000 0.269 205 R C 1.127 177.498 176.300 0.119 0.000 1.068 205 R CA 0.912 57.111 56.100 0.164 0.000 1.180 205 R CB 0.246 30.582 30.300 0.061 0.000 1.077 205 R HN 0.826 nan 8.270 nan 0.000 0.513 206 G N -0.075 108.793 108.800 0.113 0.000 2.396 206 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.242 206 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.242 206 G C 0.055 174.992 174.900 0.061 0.000 1.069 206 G CA 0.058 45.197 45.100 0.066 0.000 0.633 206 G HN 0.558 nan 8.290 nan 0.000 0.517 207 Q N 0.740 120.574 119.800 0.056 0.000 2.421 207 Q HA 0.526 4.866 4.340 -0.000 0.000 0.255 207 Q C 0.068 176.033 176.000 -0.059 0.000 1.013 207 Q CA 0.409 56.170 55.803 -0.069 0.000 0.895 207 Q CB 0.536 29.125 28.738 -0.249 0.000 1.271 207 Q HN 0.357 nan 8.270 nan 0.000 0.460 208 K N 1.294 121.625 120.400 -0.115 0.000 2.426 208 K HA 0.409 4.729 4.320 -0.000 0.000 0.251 208 K C -0.979 175.525 176.600 -0.159 0.000 0.941 208 K CA -1.066 55.165 56.287 -0.092 0.000 0.808 208 K CB 1.644 34.142 32.500 -0.003 0.000 1.265 208 K HN 0.348 nan 8.250 nan 0.000 0.432 209 I N 1.717 122.199 120.570 -0.148 0.000 2.529 209 I HA -0.038 4.132 4.170 -0.000 0.000 0.284 209 I C 1.284 177.402 176.117 0.001 0.000 1.082 209 I CA 0.417 61.648 61.300 -0.115 0.000 1.406 209 I CB 1.019 38.982 38.000 -0.061 0.000 1.405 209 I HN 0.681 nan 8.210 nan 0.000 0.548 210 S N 2.783 118.483 115.700 0.001 0.000 2.629 210 S HA 0.345 4.815 4.470 -0.000 0.000 0.236 210 S C 0.222 174.835 174.600 0.022 0.000 1.010 210 S CA -0.585 57.638 58.200 0.037 0.000 0.981 210 S CB -0.311 62.900 63.200 0.018 0.000 0.919 210 S HN 0.563 nan 8.310 nan 0.000 0.514 211 E N 1.843 122.058 120.200 0.026 0.000 2.283 211 E HA 0.372 4.721 4.350 -0.000 0.000 0.278 211 E C 0.366 176.973 176.600 0.013 0.000 1.027 211 E CA -0.265 56.145 56.400 0.016 0.000 0.843 211 E CB 0.773 30.495 29.700 0.037 0.000 1.062 211 E HN 0.208 nan 8.360 nan 0.000 0.401 212 Q N 1.345 121.125 119.800 -0.034 0.000 2.378 212 Q HA 0.188 4.528 4.340 -0.000 0.000 0.205 212 Q C 0.060 176.042 176.000 -0.029 0.000 0.954 212 Q CA 0.703 56.467 55.803 -0.064 0.000 0.901 212 Q CB 0.229 28.901 28.738 -0.110 0.000 0.981 212 Q HN 0.488 nan 8.270 nan 0.000 0.483 213 I N -0.352 120.202 120.570 -0.027 0.000 2.785 213 I HA 0.415 4.585 4.170 -0.000 0.000 0.302 213 I C -1.077 175.029 176.117 -0.019 0.000 1.069 213 I CA -1.345 59.937 61.300 -0.031 0.000 1.045 213 I CB 2.633 40.584 38.000 -0.081 0.000 1.236 213 I HN -0.347 nan 8.210 nan 0.000 0.429 214 V N 5.693 125.599 119.914 -0.015 0.000 2.488 214 V HA 0.413 4.533 4.120 -0.000 0.000 0.293 214 V C -0.435 175.586 176.094 -0.122 0.000 1.027 214 V CA -0.403 61.880 62.300 -0.028 0.000 0.862 214 V CB 1.927 33.822 31.823 0.120 0.000 1.008 214 V HN 0.496 nan 8.190 nan 0.000 0.428 215 I N 3.561 123.969 120.570 -0.271 0.000 2.566 215 I HA 0.953 5.123 4.170 -0.000 0.000 0.303 215 I C 0.640 176.604 176.117 -0.256 0.000 0.983 215 I CA 0.626 61.765 61.300 -0.267 0.000 1.235 215 I CB 1.749 39.542 38.000 -0.344 0.000 1.386 215 I HN 0.822 nan 8.210 nan 0.000 0.494 216 G N 2.917 111.607 108.800 -0.183 0.000 2.317 216 G HA2 0.353 4.313 3.960 -0.000 0.000 0.293 216 G HA3 0.353 4.313 3.960 -0.000 0.000 0.293 216 G C -1.181 173.632 174.900 -0.144 0.000 1.287 216 G CA -0.145 44.848 45.100 -0.178 0.000 0.850 216 G HN 0.673 nan 8.290 nan 0.000 0.515 217 T N -1.250 113.217 114.554 -0.145 0.000 2.888 217 T HA 0.690 5.040 4.350 -0.000 0.000 0.284 217 T C -1.863 172.704 174.700 -0.223 0.000 1.017 217 T CA -1.552 60.455 62.100 -0.154 0.000 1.022 217 T CB 2.636 71.472 68.868 -0.054 0.000 1.013 217 T HN 0.171 nan 8.240 nan 0.000 0.465 218 P HA -0.002 nan 4.420 nan 0.000 0.215 218 P C 1.822 179.033 177.300 -0.149 0.000 1.153 218 P CA 1.283 64.254 63.100 -0.214 0.000 0.853 218 P CB -0.337 31.198 31.700 -0.275 0.000 0.788 219 G N -0.355 108.352 108.800 -0.155 0.000 2.639 219 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 219 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 219 G C 1.490 176.346 174.900 -0.073 0.000 1.267 219 G CA 2.046 47.104 45.100 -0.070 0.000 0.801 219 G HN 0.156 nan 8.290 nan 0.000 0.592 220 T N 0.764 115.254 114.554 -0.107 0.000 2.714 220 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 220 T C 2.439 176.901 174.700 -0.396 0.000 1.036 220 T CA 1.505 63.494 62.100 -0.185 0.000 1.148 220 T CB -0.348 68.378 68.868 -0.237 0.000 0.856 220 T HN 0.078 nan 8.240 nan 0.000 0.462 221 V N 1.124 120.840 119.914 -0.330 0.000 2.283 221 V HA -0.058 4.062 4.120 -0.000 0.000 0.243 221 V C 2.350 178.440 176.094 -0.008 0.000 1.039 221 V CA 1.143 63.292 62.300 -0.252 0.000 1.016 221 V CB -0.720 31.013 31.823 -0.150 0.000 0.650 221 V HN 0.323 nan 8.190 nan 0.000 0.449 222 L N 0.949 122.168 121.223 -0.006 0.000 2.079 222 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 222 L C 1.978 178.885 176.870 0.063 0.000 1.081 222 L CA 2.027 56.887 54.840 0.034 0.000 0.752 222 L CB -1.262 40.805 42.059 0.012 0.000 0.896 222 L HN 0.336 nan 8.230 nan 0.000 0.433 223 D N -1.327 119.117 120.400 0.073 0.000 2.149 223 D HA -0.229 4.411 4.640 -0.000 0.000 0.198 223 D C 1.912 178.324 176.300 0.188 0.000 0.990 223 D CA 1.296 55.364 54.000 0.115 0.000 0.839 223 D CB -0.377 40.518 40.800 0.159 0.000 0.948 223 D HN 0.431 nan 8.370 nan 0.000 0.460 224 W N 0.657 121.928 121.300 -0.048 0.000 2.402 224 W HA -0.045 4.615 4.660 -0.000 0.000 0.286 224 W C 2.393 178.899 176.519 -0.021 0.000 1.221 224 W CA -0.054 57.275 57.345 -0.025 0.000 1.257 224 W CB -1.026 28.540 29.460 0.177 0.000 1.120 224 W HN 0.088 nan 8.180 nan 0.000 0.551 225 C N -0.812 118.617 119.300 0.214 0.000 2.492 225 C HA -0.022 4.438 4.460 -0.000 0.000 0.279 225 C C 2.694 177.709 174.990 0.041 0.000 1.335 225 C CA 1.117 60.205 59.018 0.116 0.000 1.734 225 C CB -1.257 26.536 27.740 0.088 0.000 2.027 225 C HN 0.313 nan 8.230 nan 0.000 0.496 226 S N 1.488 117.202 115.700 0.024 0.000 2.500 226 S HA 0.084 4.554 4.470 -0.000 0.000 0.174 226 S C 1.557 176.136 174.600 -0.036 0.000 0.857 226 S CA 0.223 58.420 58.200 -0.005 0.000 0.905 226 S CB -0.514 62.687 63.200 0.001 0.000 0.819 226 S HN 0.461 nan 8.310 nan 0.000 0.557 227 K N 1.395 121.768 120.400 -0.045 0.000 1.981 227 K HA -0.048 4.272 4.320 -0.000 0.000 0.228 227 K C 2.093 178.606 176.600 -0.146 0.000 1.050 227 K CA 2.099 58.340 56.287 -0.076 0.000 1.001 227 K CB -0.885 31.574 32.500 -0.067 0.000 0.738 227 K HN 0.344 nan 8.250 nan 0.000 0.447 228 L N 0.570 121.631 121.223 -0.270 0.000 2.465 228 L HA -0.030 4.310 4.340 -0.000 0.000 0.224 228 L C 0.359 176.957 176.870 -0.455 0.000 1.145 228 L CA 0.515 55.026 54.840 -0.548 0.000 0.834 228 L CB -0.479 40.840 42.059 -1.234 0.000 0.944 228 L HN 0.301 nan 8.230 nan 0.000 0.451 229 K N -1.368 118.899 120.400 -0.222 0.000 3.016 229 K HA -0.244 4.076 4.320 -0.000 0.000 0.262 229 K C 0.654 177.285 176.600 0.051 0.000 1.043 229 K CA 0.469 56.718 56.287 -0.064 0.000 0.761 229 K CB -1.434 31.045 32.500 -0.035 0.000 1.230 229 K HN 0.109 nan 8.250 nan 0.000 0.485 230 F N 0.204 120.107 119.950 -0.078 0.000 2.113 230 F HA 0.062 4.589 4.527 -0.000 0.000 0.297 230 F C 1.409 177.184 175.800 -0.043 0.000 1.103 230 F CA 0.715 58.625 58.000 -0.150 0.000 1.248 230 F CB -0.015 38.738 39.000 -0.411 0.000 0.999 230 F HN 0.042 nan 8.300 nan 0.000 0.475 231 I N 0.478 121.191 120.570 0.239 0.000 2.441 231 I HA 0.149 4.319 4.170 -0.000 0.000 0.295 231 I C -0.634 175.549 176.117 0.110 0.000 0.994 231 I CA -0.910 60.504 61.300 0.191 0.000 1.144 231 I CB 1.624 39.783 38.000 0.264 0.000 1.314 231 I HN -0.186 nan 8.210 nan 0.000 0.445 232 D N 8.612 129.052 120.400 0.065 0.000 2.456 232 D HA 0.224 4.864 4.640 -0.000 0.000 0.219 232 D C -1.488 174.829 176.300 0.028 0.000 1.126 232 D CA -2.367 51.645 54.000 0.019 0.000 0.890 232 D CB 1.171 41.949 40.800 -0.036 0.000 1.025 232 D HN 0.185 nan 8.370 nan 0.000 0.511 233 P HA -0.168 nan 4.420 nan 0.000 0.221 233 P C 0.420 177.719 177.300 -0.003 0.000 1.145 233 P CA 0.814 63.925 63.100 0.018 0.000 0.795 233 P CB 0.146 31.840 31.700 -0.010 0.000 0.775 234 K N 0.205 120.596 120.400 -0.015 0.000 2.699 234 K HA -0.003 4.317 4.320 -0.000 0.000 0.205 234 K C 1.236 177.831 176.600 -0.009 0.000 1.008 234 K CA 0.507 56.782 56.287 -0.019 0.000 1.100 234 K CB -0.187 32.296 32.500 -0.028 0.000 0.878 234 K HN 0.243 nan 8.250 nan 0.000 0.496 235 K N -0.031 120.379 120.400 0.016 0.000 2.517 235 K HA 0.153 4.472 4.320 -0.000 0.000 0.210 235 K C -0.295 176.381 176.600 0.125 0.000 1.166 235 K CA -0.316 56.008 56.287 0.062 0.000 1.030 235 K CB 0.729 33.238 32.500 0.015 0.000 0.974 235 K HN -0.024 nan 8.250 nan 0.000 0.585 236 I N 2.242 122.865 120.570 0.089 0.000 2.588 236 I HA -0.039 4.131 4.170 -0.000 0.000 0.283 236 I C 1.206 177.372 176.117 0.081 0.000 1.119 236 I CA 0.629 61.987 61.300 0.097 0.000 1.419 236 I CB 0.843 38.891 38.000 0.081 0.000 1.394 236 I HN -0.014 nan 8.210 nan 0.000 0.562 237 K N 3.723 124.179 120.400 0.094 0.000 2.335 237 K HA 0.299 4.619 4.320 -0.000 0.000 0.195 237 K C -0.379 176.278 176.600 0.094 0.000 1.058 237 K CA 0.441 56.778 56.287 0.083 0.000 0.988 237 K CB 0.560 33.108 32.500 0.080 0.000 0.880 237 K HN 0.359 nan 8.250 nan 0.000 0.513 238 V N 0.850 120.834 119.914 0.117 0.000 3.007 238 V HA 0.434 4.554 4.120 -0.000 0.000 0.311 238 V C -1.639 174.590 176.094 0.225 0.000 1.120 238 V CA -0.999 61.389 62.300 0.147 0.000 0.980 238 V CB 2.214 34.109 31.823 0.120 0.000 1.033 238 V HN 0.046 nan 8.190 nan 0.000 0.429 239 F N 3.141 123.102 119.950 0.019 0.000 2.730 239 F HA 0.732 5.259 4.527 -0.000 0.000 0.335 239 F C -0.905 174.885 175.800 -0.017 0.000 1.212 239 F CA -0.541 57.457 58.000 -0.003 0.000 1.016 239 F CB 1.446 40.444 39.000 -0.004 0.000 1.290 239 F HN 0.276 nan 8.300 nan 0.000 0.495 240 V N 5.972 125.669 119.914 -0.361 0.000 2.612 240 V HA 0.539 4.659 4.120 -0.000 0.000 0.301 240 V C -0.751 174.916 176.094 -0.712 0.000 1.046 240 V CA -0.774 61.246 62.300 -0.466 0.000 0.946 240 V CB 1.718 33.173 31.823 -0.612 0.000 1.003 240 V HN 0.509 nan 8.190 nan 0.000 0.459 241 L N 3.291 124.219 121.223 -0.491 0.000 2.349 241 L HA 0.559 4.899 4.340 -0.000 0.000 0.278 241 L C -0.360 176.412 176.870 -0.164 0.000 0.996 241 L CA -0.038 54.592 54.840 -0.349 0.000 0.825 241 L CB 1.327 43.236 42.059 -0.249 0.000 1.243 241 L HN 0.571 nan 8.230 nan 0.000 0.412 242 D N 2.731 123.023 120.400 -0.179 0.000 2.181 242 D HA 0.298 4.938 4.640 -0.000 0.000 0.248 242 D C -0.146 176.190 176.300 0.061 0.000 1.020 242 D CA -0.051 53.905 54.000 -0.074 0.000 0.891 242 D CB 1.317 42.051 40.800 -0.109 0.000 1.187 242 D HN 0.545 nan 8.370 nan 0.000 0.443 243 E N 1.115 121.392 120.200 0.130 0.000 2.252 243 E HA -0.260 4.090 4.350 -0.000 0.000 0.218 243 E C 0.488 177.183 176.600 0.159 0.000 1.253 243 E CA 0.478 56.964 56.400 0.142 0.000 0.705 243 E CB -1.497 28.271 29.700 0.113 0.000 1.172 243 E HN 0.494 nan 8.360 nan 0.000 0.369 244 A N 1.242 124.180 122.820 0.196 0.000 2.024 244 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 244 A C 1.864 179.592 177.584 0.240 0.000 1.164 244 A CA 2.107 54.309 52.037 0.275 0.000 0.643 244 A CB -0.200 18.951 19.000 0.253 0.000 0.806 244 A HN 0.530 nan 8.150 nan 0.000 0.451 245 D N -0.078 120.425 120.400 0.171 0.000 2.103 245 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 245 D C 1.655 177.998 176.300 0.073 0.000 0.978 245 D CA 1.402 55.470 54.000 0.114 0.000 0.829 245 D CB -1.157 39.709 40.800 0.110 0.000 0.981 245 D HN 0.201 nan 8.370 nan 0.000 0.464 246 V N 0.467 120.429 119.914 0.079 0.000 2.490 246 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 246 V C 2.646 178.760 176.094 0.034 0.000 1.061 246 V CA 1.770 64.100 62.300 0.050 0.000 1.064 246 V CB -0.616 31.245 31.823 0.062 0.000 0.670 246 V HN 0.154 nan 8.190 nan 0.000 0.461 247 M N -0.320 119.330 119.600 0.084 0.000 2.059 247 M HA -0.155 4.325 4.480 -0.000 0.000 0.259 247 M C 2.085 178.370 176.300 -0.025 0.000 1.072 247 M CA 2.117 57.482 55.300 0.108 0.000 1.117 247 M CB -0.285 32.423 32.600 0.180 0.000 1.320 247 M HN 0.198 nan 8.290 nan 0.000 0.408 248 I N 0.242 120.752 120.570 -0.100 0.000 2.248 248 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 248 I C 2.214 178.251 176.117 -0.133 0.000 1.107 248 I CA 1.323 62.501 61.300 -0.204 0.000 1.373 248 I CB -0.737 37.148 38.000 -0.192 0.000 1.055 248 I HN 0.412 nan 8.210 nan 0.000 0.418 249 A N -0.232 122.534 122.820 -0.089 0.000 2.235 249 A HA 0.025 4.345 4.320 -0.000 0.000 0.208 249 A C 1.003 178.515 177.584 -0.122 0.000 1.172 249 A CA 0.571 52.559 52.037 -0.082 0.000 0.786 249 A CB -0.544 18.427 19.000 -0.048 0.000 0.804 249 A HN 0.301 nan 8.150 nan 0.000 0.479 250 T N 0.896 115.334 114.554 -0.194 0.000 2.799 250 T HA 0.327 4.677 4.350 -0.000 0.000 0.286 250 T C 0.019 174.548 174.700 -0.286 0.000 0.973 250 T CA -0.397 61.501 62.100 -0.336 0.000 1.035 250 T CB 1.189 69.602 68.868 -0.759 0.000 0.932 250 T HN 0.540 nan 8.240 nan 0.000 0.469 251 Q N 1.764 121.447 119.800 -0.195 0.000 2.310 251 Q HA 0.195 4.535 4.340 -0.000 0.000 0.315 251 Q C 1.422 177.402 176.000 -0.033 0.000 1.081 251 Q CA 1.441 57.184 55.803 -0.099 0.000 0.981 251 Q CB -0.192 28.508 28.738 -0.064 0.000 1.184 251 Q HN 1.012 nan 8.270 nan 0.000 0.389 252 G N 2.795 111.602 108.800 0.011 0.000 2.708 252 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.229 252 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.229 252 G C 0.648 175.620 174.900 0.121 0.000 1.236 252 G CA 0.607 45.750 45.100 0.072 0.000 0.749 252 G HN 0.857 nan 8.290 nan 0.000 0.515 253 H N 0.632 119.666 119.070 -0.059 0.000 2.292 253 H HA -0.130 4.426 4.556 -0.000 0.000 0.292 253 H C 2.556 177.825 175.328 -0.098 0.000 1.100 253 H CA 2.350 58.362 56.048 -0.060 0.000 1.238 253 H CB -0.549 29.176 29.762 -0.062 0.000 1.355 253 H HN 0.697 nan 8.280 nan 0.000 0.484 254 Q N 0.301 120.059 119.800 -0.069 0.000 2.030 254 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 254 Q C 1.535 177.458 176.000 -0.128 0.000 0.986 254 Q CA 1.900 57.511 55.803 -0.321 0.000 0.843 254 Q CB 0.066 28.514 28.738 -0.483 0.000 0.904 254 Q HN 0.522 nan 8.270 nan 0.000 0.420 255 D N 0.019 120.381 120.400 -0.064 0.000 2.097 255 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 255 D C 2.036 178.348 176.300 0.021 0.000 0.989 255 D CA 1.240 55.233 54.000 -0.012 0.000 0.827 255 D CB -0.144 40.648 40.800 -0.013 0.000 0.966 255 D HN 0.424 nan 8.370 nan 0.000 0.456 256 Q N 0.708 120.519 119.800 0.018 0.000 2.045 256 Q HA -0.136 4.203 4.340 -0.000 0.000 0.206 256 Q C 2.439 178.470 176.000 0.051 0.000 0.991 256 Q CA 1.731 57.545 55.803 0.018 0.000 0.851 256 Q CB -0.085 28.645 28.738 -0.014 0.000 0.911 256 Q HN 0.128 nan 8.270 nan 0.000 0.418 257 S N 0.823 116.573 115.700 0.084 0.000 2.370 257 S HA -0.148 4.322 4.470 -0.000 0.000 0.226 257 S C 1.940 176.674 174.600 0.224 0.000 1.033 257 S CA 1.124 59.441 58.200 0.196 0.000 1.011 257 S CB -0.315 63.055 63.200 0.283 0.000 0.852 257 S HN 0.286 nan 8.310 nan 0.000 0.457 258 I N 1.049 121.738 120.570 0.198 0.000 2.567 258 I HA -0.187 3.983 4.170 -0.000 0.000 0.257 258 I C 2.591 178.751 176.117 0.071 0.000 1.184 258 I CA 1.106 62.503 61.300 0.161 0.000 1.451 258 I CB -0.172 37.915 38.000 0.145 0.000 1.089 258 I HN 0.183 nan 8.210 nan 0.000 0.441 259 R N 0.215 120.746 120.500 0.052 0.000 2.112 259 R HA 0.094 4.434 4.340 -0.000 0.000 0.216 259 R C 2.296 178.592 176.300 -0.007 0.000 1.080 259 R CA 0.737 56.847 56.100 0.016 0.000 0.996 259 R CB -0.086 30.223 30.300 0.015 0.000 0.902 259 R HN 0.248 nan 8.270 nan 0.000 0.449 260 I N 1.130 121.706 120.570 0.010 0.000 2.151 260 I HA -0.366 3.804 4.170 -0.000 0.000 0.243 260 I C 2.801 178.817 176.117 -0.168 0.000 1.080 260 I CA 1.428 62.709 61.300 -0.031 0.000 1.339 260 I CB -0.404 37.635 38.000 0.065 0.000 1.039 260 I HN 0.282 nan 8.210 nan 0.000 0.409 261 Q N 1.926 121.619 119.800 -0.179 0.000 2.084 261 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 261 Q C 2.229 178.096 176.000 -0.221 0.000 0.978 261 Q CA 1.943 57.535 55.803 -0.353 0.000 0.844 261 Q CB -0.137 28.518 28.738 -0.139 0.000 0.898 261 Q HN 0.618 nan 8.270 nan 0.000 0.426 262 R N 0.028 120.461 120.500 -0.112 0.000 2.285 262 R HA -0.063 4.276 4.340 -0.000 0.000 0.213 262 R C 1.981 178.232 176.300 -0.083 0.000 1.068 262 R CA 1.540 57.593 56.100 -0.079 0.000 1.004 262 R CB -0.504 29.770 30.300 -0.043 0.000 0.873 262 R HN 0.328 nan 8.270 nan 0.000 0.467 263 M N -0.359 119.180 119.600 -0.101 0.000 2.337 263 M HA 0.302 4.782 4.480 -0.000 0.000 0.256 263 M C -0.118 176.120 176.300 -0.103 0.000 1.075 263 M CA -0.093 55.157 55.300 -0.083 0.000 1.024 263 M CB 0.316 32.882 32.600 -0.056 0.000 1.429 263 M HN -0.087 nan 8.290 nan 0.000 0.497 264 L N 3.371 124.493 121.223 -0.169 0.000 2.482 264 L HA 0.276 4.616 4.340 -0.000 0.000 0.273 264 L C -1.969 174.838 176.870 -0.106 0.000 1.228 264 L CA -1.630 53.106 54.840 -0.173 0.000 0.827 264 L CB -0.323 41.548 42.059 -0.313 0.000 1.099 264 L HN 0.031 nan 8.230 nan 0.000 0.494 265 P HA 0.273 nan 4.420 nan 0.000 0.286 265 P C -0.229 177.048 177.300 -0.037 0.000 1.261 265 P CA -0.644 62.431 63.100 -0.043 0.000 0.821 265 P CB 1.147 32.834 31.700 -0.022 0.000 1.013 266 R N 1.695 122.178 120.500 -0.028 0.000 2.113 266 R HA -0.212 4.128 4.340 -0.000 0.000 0.244 266 R C 2.052 178.347 176.300 -0.009 0.000 1.142 266 R CA 2.328 58.415 56.100 -0.021 0.000 0.953 266 R CB -0.792 29.499 30.300 -0.016 0.000 0.860 266 R HN 0.615 nan 8.270 nan 0.000 0.438 267 N N 0.897 119.597 118.700 -0.001 0.000 2.348 267 N HA -0.151 4.589 4.740 -0.000 0.000 0.185 267 N C 0.524 176.047 175.510 0.020 0.000 1.019 267 N CA 0.839 53.896 53.050 0.011 0.000 0.880 267 N CB -1.053 37.444 38.487 0.016 0.000 0.965 267 N HN 0.194 nan 8.380 nan 0.000 0.437 268 C N 1.912 121.221 119.300 0.014 0.000 2.563 268 C HA 0.013 4.473 4.460 -0.000 0.000 0.411 268 C C 0.876 175.897 174.990 0.052 0.000 1.386 268 C CA -0.479 58.558 59.018 0.032 0.000 1.703 268 C CB -1.273 26.471 27.740 0.007 0.000 2.596 268 C HN 0.535 nan 8.230 nan 0.000 0.605 269 Q N 5.240 125.088 119.800 0.079 0.000 2.297 269 Q HA 0.286 4.626 4.340 -0.000 0.000 0.267 269 Q C -0.567 175.518 176.000 0.141 0.000 1.006 269 Q CA 0.342 56.201 55.803 0.094 0.000 0.896 269 Q CB 0.493 29.288 28.738 0.096 0.000 1.186 269 Q HN 0.741 nan 8.270 nan 0.000 0.392 270 M N 5.954 125.629 119.600 0.125 0.000 2.114 270 M HA 0.385 4.865 4.480 -0.000 0.000 0.332 270 M C -1.179 175.161 176.300 0.067 0.000 1.014 270 M CA -0.398 55.002 55.300 0.166 0.000 0.956 270 M CB 0.633 33.323 32.600 0.150 0.000 1.551 270 M HN 0.504 nan 8.290 nan 0.000 0.427 271 L N 4.711 125.960 121.223 0.043 0.000 2.333 271 L HA 0.717 5.057 4.340 -0.000 0.000 0.280 271 L C -0.816 175.989 176.870 -0.108 0.000 1.004 271 L CA -0.496 54.339 54.840 -0.008 0.000 0.820 271 L CB 2.377 44.573 42.059 0.228 0.000 1.247 271 L HN 0.637 nan 8.230 nan 0.000 0.416 272 L N 3.108 124.097 121.223 -0.391 0.000 2.410 272 L HA 0.692 5.032 4.340 -0.000 0.000 0.270 272 L C -1.568 174.978 176.870 -0.540 0.000 0.983 272 L CA -0.221 54.444 54.840 -0.291 0.000 0.822 272 L CB 1.904 43.833 42.059 -0.216 0.000 1.285 272 L HN 0.379 nan 8.230 nan 0.000 0.409 273 F N 2.254 122.184 119.950 -0.033 0.000 2.588 273 F HA 0.739 5.266 4.527 -0.000 0.000 0.314 273 F C -0.029 175.831 175.800 0.101 0.000 1.069 273 F CA -0.663 57.366 58.000 0.050 0.000 0.931 273 F CB 2.385 41.410 39.000 0.043 0.000 1.260 273 F HN 0.322 nan 8.300 nan 0.000 0.465 274 S N -0.018 115.872 115.700 0.317 0.000 2.542 274 S HA 0.673 5.143 4.470 -0.000 0.000 0.276 274 S C 0.086 174.828 174.600 0.236 0.000 1.148 274 S CA 0.047 58.412 58.200 0.276 0.000 0.886 274 S CB 1.352 64.757 63.200 0.342 0.000 1.109 274 S HN 0.899 nan 8.310 nan 0.000 0.458 275 A N 3.077 126.010 122.820 0.189 0.000 1.826 275 A HA 0.228 4.548 4.320 -0.000 0.000 0.214 275 A C 1.176 178.855 177.584 0.157 0.000 1.212 275 A CA 1.808 53.932 52.037 0.144 0.000 0.605 275 A CB -1.407 17.660 19.000 0.112 0.000 0.861 275 A HN 0.854 nan 8.150 nan 0.000 0.447 276 T N -2.978 111.678 114.554 0.170 0.000 2.814 276 T HA 0.511 4.861 4.350 -0.000 0.000 0.284 276 T C -0.497 174.402 174.700 0.332 0.000 0.998 276 T CA 0.060 62.271 62.100 0.186 0.000 0.935 276 T CB 0.695 69.640 68.868 0.128 0.000 1.167 276 T HN 0.249 nan 8.240 nan 0.000 0.545 277 F N 0.538 120.516 119.950 0.046 0.000 2.526 277 F HA 0.259 4.786 4.527 -0.000 0.000 0.379 277 F C 0.044 175.884 175.800 0.067 0.000 1.506 277 F CA -0.625 57.409 58.000 0.056 0.000 1.076 277 F CB 0.356 39.354 39.000 -0.004 0.000 1.746 277 F HN 0.463 nan 8.300 nan 0.000 0.520 278 E N 0.608 120.842 120.200 0.058 0.000 2.408 278 E HA -0.010 4.340 4.350 -0.000 0.000 0.259 278 E C 0.465 177.080 176.600 0.024 0.000 1.110 278 E CA -0.001 56.427 56.400 0.047 0.000 0.929 278 E CB 0.774 30.499 29.700 0.041 0.000 0.971 278 E HN 0.322 nan 8.360 nan 0.000 0.438 279 D N 1.161 121.609 120.400 0.079 0.000 2.154 279 D HA -0.231 4.409 4.640 -0.000 0.000 0.190 279 D C 1.993 178.345 176.300 0.088 0.000 1.003 279 D CA 2.237 56.321 54.000 0.139 0.000 0.849 279 D CB -0.486 40.383 40.800 0.116 0.000 0.942 279 D HN 0.482 nan 8.370 nan 0.000 0.446 280 S N 0.479 116.204 115.700 0.041 0.000 2.378 280 S HA -0.230 4.240 4.470 -0.000 0.000 0.229 280 S C 2.339 176.961 174.600 0.038 0.000 1.052 280 S CA 2.107 60.321 58.200 0.022 0.000 1.084 280 S CB -1.061 62.141 63.200 0.004 0.000 0.950 280 S HN 0.184 nan 8.310 nan 0.000 0.440 281 V N 0.938 120.853 119.914 0.002 0.000 2.343 281 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 281 V C 2.211 178.221 176.094 -0.140 0.000 1.051 281 V CA 1.913 64.199 62.300 -0.023 0.000 1.036 281 V CB -1.350 30.380 31.823 -0.156 0.000 0.654 281 V HN 0.704 nan 8.190 nan 0.000 0.451 282 W N 1.421 122.409 121.300 -0.519 0.000 2.352 282 W HA -0.236 4.424 4.660 -0.000 0.000 0.322 282 W C 2.551 178.962 176.519 -0.181 0.000 1.208 282 W CA 1.748 58.791 57.345 -0.503 0.000 1.286 282 W CB -0.142 29.130 29.460 -0.314 0.000 1.167 282 W HN 0.157 nan 8.180 nan 0.000 0.469 283 K N -0.327 119.949 120.400 -0.205 0.000 2.089 283 K HA -0.289 4.031 4.320 -0.000 0.000 0.210 283 K C 1.943 178.452 176.600 -0.151 0.000 1.048 283 K CA 2.325 58.448 56.287 -0.274 0.000 0.926 283 K CB -0.920 31.517 32.500 -0.106 0.000 0.714 283 K HN 0.150 nan 8.250 nan 0.000 0.448 284 F N 1.628 121.467 119.950 -0.184 0.000 2.075 284 F HA -0.179 4.348 4.527 -0.000 0.000 0.297 284 F C 2.175 177.899 175.800 -0.126 0.000 1.113 284 F CA 1.306 59.231 58.000 -0.124 0.000 1.218 284 F CB -0.959 37.993 39.000 -0.080 0.000 0.984 284 F HN 0.010 nan 8.300 nan 0.000 0.472 285 A N 0.234 122.814 122.820 -0.400 0.000 1.927 285 A HA -0.316 4.004 4.320 -0.000 0.000 0.220 285 A C 2.133 179.503 177.584 -0.356 0.000 1.185 285 A CA 2.278 54.063 52.037 -0.421 0.000 0.639 285 A CB -1.073 17.865 19.000 -0.104 0.000 0.820 285 A HN 0.683 nan 8.150 nan 0.000 0.451 286 Q N -0.938 118.613 119.800 -0.414 0.000 2.378 286 Q HA -0.038 4.302 4.340 -0.000 0.000 0.205 286 Q C 1.771 177.633 176.000 -0.229 0.000 0.954 286 Q CA 1.047 56.617 55.803 -0.388 0.000 0.901 286 Q CB -0.014 28.367 28.738 -0.594 0.000 0.981 286 Q HN 0.676 nan 8.270 nan 0.000 0.483 287 K N -0.312 119.984 120.400 -0.173 0.000 2.186 287 K HA 0.003 4.323 4.320 -0.000 0.000 0.202 287 K C 1.739 178.295 176.600 -0.073 0.000 1.052 287 K CA 0.781 57.020 56.287 -0.080 0.000 0.965 287 K CB 0.484 32.992 32.500 0.013 0.000 0.746 287 K HN 0.010 nan 8.250 nan 0.000 0.457 288 V N 0.768 120.598 119.914 -0.140 0.000 2.949 288 V HA -0.007 4.112 4.120 -0.000 0.000 0.245 288 V C 0.775 176.837 176.094 -0.053 0.000 1.086 288 V CA 0.587 62.831 62.300 -0.093 0.000 1.097 288 V CB 0.819 32.511 31.823 -0.219 0.000 0.762 288 V HN -0.092 nan 8.190 nan 0.000 0.470 289 V N 3.577 123.433 119.914 -0.098 0.000 2.235 289 V HA 0.350 4.470 4.120 -0.000 0.000 0.266 289 V C -2.404 173.664 176.094 -0.043 0.000 1.055 289 V CA -1.716 60.554 62.300 -0.050 0.000 0.844 289 V CB 0.578 32.361 31.823 -0.067 0.000 1.097 289 V HN 0.302 nan 8.190 nan 0.000 0.453 290 P HA 0.174 nan 4.420 nan 0.000 0.274 290 P C -0.163 177.131 177.300 -0.009 0.000 1.231 290 P CA 0.169 63.252 63.100 -0.028 0.000 0.790 290 P CB 0.588 32.272 31.700 -0.025 0.000 0.951 291 D N -0.843 119.555 120.400 -0.005 0.000 2.740 291 D HA -0.129 4.511 4.640 -0.000 0.000 0.231 291 D C -1.969 174.342 176.300 0.018 0.000 1.194 291 D CA 0.531 54.536 54.000 0.009 0.000 0.673 291 D CB -1.181 39.623 40.800 0.007 0.000 0.995 291 D HN 0.387 nan 8.370 nan 0.000 0.411 292 P HA 0.209 nan 4.420 nan 0.000 0.292 292 P C 0.100 177.430 177.300 0.050 0.000 1.283 292 P CA -0.554 62.568 63.100 0.037 0.000 0.835 292 P CB 1.137 32.871 31.700 0.056 0.000 1.017 293 N N 1.010 119.728 118.700 0.030 0.000 2.513 293 N HA 0.297 5.037 4.740 -0.000 0.000 0.274 293 N C -0.524 174.997 175.510 0.018 0.000 1.189 293 N CA -0.184 52.882 53.050 0.027 0.000 0.975 293 N CB 1.107 39.604 38.487 0.017 0.000 1.157 293 N HN 0.188 nan 8.380 nan 0.000 0.465 294 V N 2.611 122.530 119.914 0.007 0.000 2.656 294 V HA 0.542 4.662 4.120 -0.000 0.000 0.307 294 V C -0.093 175.945 176.094 -0.095 0.000 1.051 294 V CA -0.658 61.619 62.300 -0.038 0.000 0.893 294 V CB 1.768 33.570 31.823 -0.034 0.000 0.999 294 V HN 0.481 nan 8.190 nan 0.000 0.426 295 I N 4.228 124.706 120.570 -0.153 0.000 2.499 295 I HA 0.539 4.709 4.170 -0.000 0.000 0.288 295 I C -0.563 175.409 176.117 -0.241 0.000 1.048 295 I CA -0.626 60.582 61.300 -0.153 0.000 1.062 295 I CB 2.188 40.133 38.000 -0.092 0.000 1.238 295 I HN 0.450 nan 8.210 nan 0.000 0.426 296 K N 5.669 125.928 120.400 -0.234 0.000 2.397 296 K HA 0.614 4.934 4.320 -0.000 0.000 0.253 296 K C -1.599 174.904 176.600 -0.163 0.000 0.932 296 K CA -0.938 55.191 56.287 -0.264 0.000 0.795 296 K CB 3.057 35.359 32.500 -0.329 0.000 1.159 296 K HN 0.239 nan 8.250 nan 0.000 0.424 297 L N 3.219 124.366 121.223 -0.127 0.000 2.322 297 L HA 0.406 4.746 4.340 -0.000 0.000 0.281 297 L C -0.465 176.361 176.870 -0.074 0.000 1.014 297 L CA -0.286 54.503 54.840 -0.085 0.000 0.815 297 L CB 1.128 43.155 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 -0.065 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