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 2a6z_1_A DATA FIRST_RESID 6 DATA SEQUENCE GSDASKLSSD YSLPDLINTR KVPNNWQTGE QASLEEGRIV LTSNQNSKGS DATA SEQUENCE LWLKQGFDLK DSFTMEWTFR SVGYSGQTDG GISFWFVQDS NIPRDKQLYN DATA SEQUENCE GPVNYDGLQL LVDNNGPLGP TLRGQLNDGQ KPVDKTKIYD QSFAScLMGY DATA SEQUENCE QDSSVPSTIR VTYDLEDDNL LKVQVDNKVc FQTRKVRFPS GSYRIGVTAQ DATA SEQUENCE NGAVNNNAES FEIFKMQFFN GV 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.954 3.960 -0.011 0.000 0.244 6 G C 0.000 174.730 174.900 -0.283 0.000 0.946 6 G CA 0.000 44.984 45.100 -0.193 0.000 0.502 7 S N -0.233 115.207 115.700 -0.433 0.000 2.562 7 S HA 0.499 4.962 4.470 -0.011 0.000 0.281 7 S C -0.386 173.965 174.600 -0.414 0.000 1.333 7 S CA 0.321 58.047 58.200 -0.791 0.000 1.052 7 S CB 1.322 63.801 63.200 -1.202 0.000 0.884 7 S HN 0.727 nan 8.310 nan 0.000 0.506 8 D N -0.475 119.764 120.400 -0.269 0.000 2.859 8 D HA 0.547 5.181 4.640 -0.011 0.000 0.223 8 D C 0.433 176.859 176.300 0.210 0.000 1.218 8 D CA -0.398 53.595 54.000 -0.010 0.000 0.850 8 D CB 1.028 41.828 40.800 0.000 0.000 1.656 8 D HN 0.366 nan 8.370 nan 0.000 0.484 9 A N 1.793 124.723 122.820 0.182 0.000 1.986 9 A HA -0.165 4.149 4.320 -0.011 0.000 0.220 9 A C 1.967 179.651 177.584 0.166 0.000 1.171 9 A CA 2.260 54.418 52.037 0.201 0.000 0.640 9 A CB -0.813 18.258 19.000 0.118 0.000 0.811 9 A HN 0.627 nan 8.150 nan 0.000 0.451 10 S N -0.739 115.038 115.700 0.130 0.000 2.474 10 S HA -0.044 4.420 4.470 -0.011 0.000 0.235 10 S C 1.407 176.088 174.600 0.134 0.000 0.997 10 S CA 1.256 59.519 58.200 0.105 0.000 0.949 10 S CB -0.195 63.049 63.200 0.073 0.000 0.766 10 S HN 0.638 nan 8.310 nan 0.000 0.517 11 K N 0.206 120.730 120.400 0.206 0.000 2.358 11 K HA 0.333 4.646 4.320 -0.011 0.000 0.197 11 K C -0.157 176.617 176.600 0.289 0.000 1.025 11 K CA -0.379 56.056 56.287 0.247 0.000 1.104 11 K CB 0.123 32.771 32.500 0.247 0.000 0.855 11 K HN 0.298 nan 8.250 nan 0.000 0.531 12 L N 1.686 123.029 121.223 0.199 0.000 2.453 12 L HA 0.019 4.353 4.340 -0.011 0.000 0.272 12 L C 0.004 176.862 176.870 -0.020 0.000 1.182 12 L CA 0.572 55.333 54.840 -0.133 0.000 0.858 12 L CB 1.150 43.111 42.059 -0.163 0.000 1.120 12 L HN -0.138 nan 8.230 nan 0.000 0.474 13 S N 2.625 118.321 115.700 -0.008 0.000 2.434 13 S HA 0.177 4.640 4.470 -0.011 0.000 0.318 13 S C 1.130 175.751 174.600 0.036 0.000 1.062 13 S CA 0.055 58.325 58.200 0.116 0.000 1.116 13 S CB 0.673 64.074 63.200 0.336 0.000 0.977 13 S HN 0.885 nan 8.310 nan 0.000 0.480 14 S N 3.849 119.547 115.700 -0.004 0.000 2.382 14 S HA -0.120 4.343 4.470 -0.011 0.000 0.228 14 S C 1.239 175.793 174.600 -0.077 0.000 1.027 14 S CA 1.699 59.882 58.200 -0.029 0.000 0.991 14 S CB -0.413 62.774 63.200 -0.022 0.000 0.823 14 S HN 0.835 nan 8.310 nan 0.000 0.469 15 D N -0.145 120.155 120.400 -0.167 0.000 2.218 15 D HA -0.065 4.569 4.640 -0.011 0.000 0.204 15 D C 0.494 176.392 176.300 -0.671 0.000 0.976 15 D CA 1.098 54.843 54.000 -0.426 0.000 0.853 15 D CB -0.190 40.250 40.800 -0.600 0.000 0.939 15 D HN 0.599 nan 8.370 nan 0.000 0.481 16 Y N -0.171 120.014 120.300 -0.192 0.000 2.636 16 Y HA 0.309 4.853 4.550 -0.010 0.000 0.260 16 Y C 0.465 176.324 175.900 -0.069 0.000 1.177 16 Y CA -0.324 57.576 58.100 -0.332 0.000 1.209 16 Y CB 0.488 38.445 38.460 -0.839 0.000 1.166 16 Y HN -0.285 nan 8.280 nan 0.000 0.531 17 S N 0.746 116.539 115.700 0.155 0.000 2.621 17 S HA 0.557 5.021 4.470 -0.011 0.000 0.302 17 S C -1.173 173.687 174.600 0.433 0.000 1.093 17 S CA -0.619 57.715 58.200 0.223 0.000 1.017 17 S CB 1.938 65.159 63.200 0.035 0.000 1.077 17 S HN 0.130 nan 8.310 nan 0.000 0.517 18 L N 3.322 124.662 121.223 0.194 0.000 2.384 18 L HA 0.490 4.824 4.340 -0.011 0.000 0.261 18 L C -2.802 174.022 176.870 -0.076 0.000 1.024 18 L CA -1.934 52.853 54.840 -0.089 0.000 0.899 18 L CB 0.607 42.270 42.059 -0.661 0.000 1.243 18 L HN 0.295 nan 8.230 nan 0.000 0.449 19 P HA -0.008 nan 4.420 nan 0.000 0.267 19 P C -0.758 176.526 177.300 -0.027 0.000 1.200 19 P CA -0.133 62.959 63.100 -0.015 0.000 0.772 19 P CB 0.408 32.109 31.700 0.001 0.000 0.855 20 D N 1.901 122.297 120.400 -0.007 0.000 2.662 20 D HA -0.109 4.525 4.640 -0.011 0.000 0.233 20 D C 0.782 177.062 176.300 -0.034 0.000 1.129 20 D CA 0.680 54.678 54.000 -0.003 0.000 0.851 20 D CB 0.322 41.127 40.800 0.008 0.000 1.152 20 D HN 0.279 nan 8.370 nan 0.000 0.507 21 L N 5.148 126.339 121.223 -0.054 0.000 2.599 21 L HA 0.041 4.374 4.340 -0.011 0.000 0.230 21 L C 2.371 179.177 176.870 -0.106 0.000 1.141 21 L CA -0.222 54.573 54.840 -0.074 0.000 0.877 21 L CB -0.225 41.793 42.059 -0.068 0.000 1.009 21 L HN 0.567 nan 8.230 nan 0.000 0.447 22 I N 0.560 121.053 120.570 -0.127 0.000 2.236 22 I HA -0.336 3.828 4.170 -0.011 0.000 0.249 22 I C 1.213 177.272 176.117 -0.097 0.000 1.102 22 I CA 1.647 62.858 61.300 -0.148 0.000 1.365 22 I CB 0.164 38.087 38.000 -0.128 0.000 1.051 22 I HN 0.431 nan 8.210 nan 0.000 0.420 23 N N 0.305 118.966 118.700 -0.064 0.000 2.291 23 N HA 0.157 4.891 4.740 -0.011 0.000 0.244 23 N C -0.709 174.781 175.510 -0.033 0.000 1.216 23 N CA 0.058 53.081 53.050 -0.044 0.000 0.879 23 N CB 0.760 39.227 38.487 -0.033 0.000 1.167 23 N HN 0.143 nan 8.380 nan 0.000 0.515 24 T N 0.277 114.809 114.554 -0.037 0.000 2.817 24 T HA 0.297 4.641 4.350 -0.011 0.000 0.293 24 T C 1.435 176.125 174.700 -0.016 0.000 0.964 24 T CA -0.194 61.893 62.100 -0.023 0.000 1.085 24 T CB 1.776 70.628 68.868 -0.026 0.000 0.921 24 T HN 0.080 nan 8.240 nan 0.000 0.502 25 R N 1.034 121.531 120.500 -0.006 0.000 2.282 25 R HA 0.232 4.566 4.340 -0.011 0.000 0.195 25 R C 0.530 176.835 176.300 0.008 0.000 0.909 25 R CA 0.043 56.142 56.100 -0.000 0.000 1.039 25 R CB 0.376 30.676 30.300 0.001 0.000 1.015 25 R HN 0.176 nan 8.270 nan 0.000 0.513 26 K N 1.118 121.526 120.400 0.013 0.000 2.498 26 K HA 0.233 4.546 4.320 -0.011 0.000 0.254 26 K C -0.921 175.699 176.600 0.033 0.000 0.933 26 K CA -0.847 55.455 56.287 0.025 0.000 0.806 26 K CB 2.461 34.978 32.500 0.028 0.000 1.301 26 K HN -0.223 nan 8.250 nan 0.000 0.432 27 V N 4.897 124.839 119.914 0.047 0.000 2.557 27 V HA 0.041 4.155 4.120 -0.011 0.000 0.301 27 V C -1.881 174.269 176.094 0.093 0.000 1.026 27 V CA -0.795 61.543 62.300 0.064 0.000 1.137 27 V CB 0.025 31.905 31.823 0.096 0.000 0.917 27 V HN 0.641 nan 8.190 nan 0.000 0.484 28 P HA -0.010 nan 4.420 nan 0.000 0.265 28 P C 0.751 178.171 177.300 0.200 0.000 1.187 28 P CA 0.275 63.465 63.100 0.150 0.000 0.766 28 P CB 0.318 32.139 31.700 0.202 0.000 0.820 29 N N 3.226 122.002 118.700 0.127 0.000 2.453 29 N HA -0.175 4.558 4.740 -0.011 0.000 0.183 29 N C 1.027 176.582 175.510 0.075 0.000 1.041 29 N CA 0.900 54.004 53.050 0.090 0.000 0.900 29 N CB -0.353 38.161 38.487 0.045 0.000 0.961 29 N HN 0.293 nan 8.380 nan 0.000 0.443 30 N N -1.208 117.545 118.700 0.088 0.000 2.398 30 N HA -0.044 4.690 4.740 -0.011 0.000 0.188 30 N C -0.869 174.537 175.510 -0.174 0.000 1.122 30 N CA 0.140 53.148 53.050 -0.070 0.000 0.866 30 N CB -0.241 38.147 38.487 -0.164 0.000 0.970 30 N HN 0.291 nan 8.380 nan 0.000 0.462 31 W N 0.239 121.567 121.300 0.046 0.000 2.799 31 W HA 0.530 5.182 4.660 -0.013 0.000 0.349 31 W C -0.331 176.248 176.519 0.100 0.000 1.100 31 W CA -0.770 56.633 57.345 0.096 0.000 1.174 31 W CB 1.307 30.830 29.460 0.105 0.000 1.427 31 W HN -0.208 nan 8.180 nan 0.000 0.547 32 Q N 1.438 121.475 119.800 0.395 0.000 2.292 32 Q HA 0.426 4.760 4.340 -0.011 0.000 0.270 32 Q C -0.312 175.875 176.000 0.312 0.000 1.024 32 Q CA -0.511 55.458 55.803 0.276 0.000 0.768 32 Q CB 1.467 30.318 28.738 0.188 0.000 1.250 32 Q HN 0.454 nan 8.270 nan 0.000 0.447 33 T N 0.310 115.003 114.554 0.232 0.000 2.904 33 T HA 0.843 5.187 4.350 -0.011 0.000 0.290 33 T C 0.394 175.198 174.700 0.174 0.000 1.018 33 T CA -0.118 62.100 62.100 0.198 0.000 1.075 33 T CB 1.363 70.316 68.868 0.141 0.000 0.986 33 T HN 0.647 nan 8.240 nan 0.000 0.523 34 G N -0.040 108.862 108.800 0.169 0.000 2.672 34 G HA2 0.618 4.571 3.960 -0.011 0.000 0.292 34 G HA3 0.618 4.571 3.960 -0.011 0.000 0.292 34 G C -0.945 174.018 174.900 0.105 0.000 1.375 34 G CA -0.789 44.392 45.100 0.135 0.000 0.890 34 G HN 0.812 nan 8.290 nan 0.000 0.476 35 E N -1.010 119.237 120.200 0.079 0.000 3.259 35 E HA -0.223 4.121 4.350 -0.011 0.000 0.332 35 E C 0.813 177.450 176.600 0.061 0.000 1.477 35 E CA 1.409 57.847 56.400 0.063 0.000 1.742 35 E CB -0.595 29.143 29.700 0.064 0.000 1.842 35 E HN 0.427 nan 8.360 nan 0.000 0.499 36 Q N 0.142 119.979 119.800 0.061 0.000 2.201 36 Q HA 0.523 4.856 4.340 -0.011 0.000 0.217 36 Q C -0.420 175.620 176.000 0.066 0.000 0.860 36 Q CA 0.610 56.448 55.803 0.058 0.000 0.984 36 Q CB 0.975 29.744 28.738 0.050 0.000 1.095 36 Q HN 0.439 nan 8.270 nan 0.000 0.477 37 A N 1.742 124.607 122.820 0.076 0.000 2.462 37 A HA 0.391 4.705 4.320 -0.011 0.000 0.243 37 A C 0.372 178.001 177.584 0.075 0.000 1.076 37 A CA 0.200 52.285 52.037 0.080 0.000 0.773 37 A CB 0.284 19.338 19.000 0.090 0.000 1.010 37 A HN 0.263 nan 8.150 nan 0.000 0.493 38 S N 1.717 117.459 115.700 0.071 0.000 2.533 38 S HA 0.504 4.967 4.470 -0.011 0.000 0.271 38 S C -0.955 173.679 174.600 0.057 0.000 1.143 38 S CA -0.757 57.480 58.200 0.061 0.000 0.891 38 S CB 0.962 64.194 63.200 0.053 0.000 1.105 38 S HN 1.448 nan 8.310 nan 0.000 0.468 39 L N 2.790 124.042 121.223 0.047 0.000 2.360 39 L HA 0.594 4.928 4.340 -0.011 0.000 0.276 39 L C -0.136 176.751 176.870 0.028 0.000 1.121 39 L CA 0.937 55.797 54.840 0.034 0.000 0.845 39 L CB -0.017 42.057 42.059 0.025 0.000 1.143 39 L HN 0.793 nan 8.230 nan 0.000 0.452 40 E N 2.448 122.663 120.200 0.025 0.000 2.447 40 E HA 0.238 4.581 4.350 -0.011 0.000 0.251 40 E C -0.974 175.624 176.600 -0.004 0.000 0.910 40 E CA -0.958 55.453 56.400 0.018 0.000 0.841 40 E CB 0.539 30.258 29.700 0.031 0.000 1.403 40 E HN 0.424 nan 8.360 nan 0.000 0.400 41 E N 0.479 120.672 120.200 -0.012 0.000 2.311 41 E HA 0.176 4.519 4.350 -0.011 0.000 0.247 41 E C 0.659 177.211 176.600 -0.079 0.000 1.215 41 E CA 1.024 57.403 56.400 -0.036 0.000 0.957 41 E CB -0.979 28.702 29.700 -0.032 0.000 1.020 41 E HN 0.705 nan 8.360 nan 0.000 0.461 42 G N 4.384 113.124 108.800 -0.100 0.000 2.162 42 G HA2 -0.295 3.659 3.960 -0.011 0.000 0.260 42 G HA3 -0.295 3.659 3.960 -0.011 0.000 0.260 42 G C 0.005 174.765 174.900 -0.232 0.000 0.976 42 G CA 0.502 45.490 45.100 -0.186 0.000 0.655 42 G HN 0.767 nan 8.290 nan 0.000 0.533 43 R N -1.225 119.218 120.500 -0.096 0.000 2.690 43 R HA 0.603 4.937 4.340 -0.011 0.000 0.269 43 R C -1.329 175.009 176.300 0.064 0.000 1.037 43 R CA -1.216 54.889 56.100 0.008 0.000 0.877 43 R CB 0.689 31.061 30.300 0.120 0.000 1.255 43 R HN 0.243 nan 8.270 nan 0.000 0.467 44 I N 2.050 122.683 120.570 0.104 0.000 2.315 44 I HA 0.216 4.380 4.170 -0.011 0.000 0.291 44 I C -0.103 176.090 176.117 0.127 0.000 1.006 44 I CA -1.069 60.285 61.300 0.090 0.000 1.265 44 I CB 1.870 39.906 38.000 0.059 0.000 1.387 44 I HN 0.253 nan 8.210 nan 0.000 0.475 45 V N 7.726 127.706 119.914 0.110 0.000 2.406 45 V HA 0.169 4.282 4.120 -0.011 0.000 0.272 45 V C 0.995 177.156 176.094 0.113 0.000 1.043 45 V CA -0.233 62.141 62.300 0.122 0.000 0.915 45 V CB 1.370 33.254 31.823 0.101 0.000 0.988 45 V HN 0.698 nan 8.190 nan 0.000 0.466 46 L N 3.523 124.826 121.223 0.134 0.000 2.162 46 L HA 0.083 4.416 4.340 -0.011 0.000 0.205 46 L C 1.277 178.221 176.870 0.124 0.000 1.086 46 L CA 0.943 55.849 54.840 0.111 0.000 0.778 46 L CB -0.018 42.089 42.059 0.081 0.000 0.928 46 L HN 0.830 nan 8.230 nan 0.000 0.446 47 T N -3.594 111.059 114.554 0.164 0.000 3.241 47 T HA 0.229 4.572 4.350 -0.011 0.000 0.387 47 T C 0.703 175.465 174.700 0.104 0.000 1.451 47 T CA -0.251 61.938 62.100 0.149 0.000 1.363 47 T CB 1.008 70.023 68.868 0.245 0.000 1.074 47 T HN 0.138 nan 8.240 nan 0.000 0.598 48 S N 1.864 117.611 115.700 0.079 0.000 2.558 48 S HA 0.120 4.583 4.470 -0.011 0.000 0.217 48 S C 0.697 175.323 174.600 0.044 0.000 0.975 48 S CA -0.162 58.074 58.200 0.061 0.000 0.912 48 S CB -0.550 62.684 63.200 0.057 0.000 0.776 48 S HN 0.875 nan 8.310 nan 0.000 0.526 49 N N 0.070 118.794 118.700 0.040 0.000 3.243 49 N HA 0.207 4.941 4.740 -0.011 0.000 0.280 49 N C -1.714 173.806 175.510 0.017 0.000 1.545 49 N CA -0.949 52.117 53.050 0.025 0.000 0.854 49 N CB 0.115 38.616 38.487 0.024 0.000 1.612 49 N HN 0.099 nan 8.380 nan 0.000 0.577 50 Q N 0.154 119.957 119.800 0.004 0.000 2.274 50 Q HA 0.160 4.494 4.340 -0.011 0.000 0.280 50 Q C -0.569 175.431 176.000 0.001 0.000 1.047 50 Q CA 0.230 56.027 55.803 -0.010 0.000 0.907 50 Q CB -0.034 28.695 28.738 -0.015 0.000 1.171 50 Q HN 0.666 nan 8.270 nan 0.000 0.381 51 N N 1.464 120.165 118.700 0.001 0.000 2.648 51 N HA -0.174 4.560 4.740 -0.011 0.000 0.265 51 N C -1.696 173.829 175.510 0.026 0.000 1.100 51 N CA 0.920 53.977 53.050 0.013 0.000 0.715 51 N CB -0.741 37.749 38.487 0.005 0.000 0.881 51 N HN 0.664 nan 8.380 nan 0.000 0.548 52 S N -0.055 115.671 115.700 0.043 0.000 2.638 52 S HA 0.855 5.318 4.470 -0.011 0.000 0.302 52 S C -0.398 174.242 174.600 0.067 0.000 1.096 52 S CA -0.862 57.368 58.200 0.051 0.000 0.953 52 S CB 2.739 65.972 63.200 0.056 0.000 1.107 52 S HN 0.316 nan 8.310 nan 0.000 0.503 53 K N -0.471 119.966 120.400 0.062 0.000 2.502 53 K HA 0.738 5.052 4.320 -0.011 0.000 0.257 53 K C -0.761 175.879 176.600 0.067 0.000 0.938 53 K CA -0.854 55.471 56.287 0.063 0.000 0.819 53 K CB 2.490 35.020 32.500 0.050 0.000 1.333 53 K HN 0.964 nan 8.250 nan 0.000 0.434 54 G N 0.237 109.077 108.800 0.066 0.000 2.718 54 G HA2 0.554 4.508 3.960 -0.011 0.000 0.295 54 G HA3 0.554 4.508 3.960 -0.011 0.000 0.295 54 G C -1.352 173.585 174.900 0.062 0.000 1.421 54 G CA -0.607 44.534 45.100 0.070 0.000 0.902 54 G HN 0.514 nan 8.290 nan 0.000 0.501 55 S N -0.745 115.014 115.700 0.098 0.000 2.595 55 S HA 0.831 5.295 4.470 -0.011 0.000 0.281 55 S C -1.491 173.193 174.600 0.140 0.000 1.117 55 S CA -0.888 57.379 58.200 0.112 0.000 0.873 55 S CB 2.209 65.586 63.200 0.296 0.000 1.108 55 S HN 1.521 nan 8.310 nan 0.000 0.477 56 L N 1.408 122.665 121.223 0.057 0.000 2.611 56 L HA 0.730 5.064 4.340 -0.011 0.000 0.263 56 L C -2.402 174.659 176.870 0.318 0.000 0.969 56 L CA -0.089 54.889 54.840 0.231 0.000 0.894 56 L CB 0.788 42.941 42.059 0.157 0.000 1.229 56 L HN 0.925 nan 8.230 nan 0.000 0.416 57 W N 4.518 126.102 121.300 0.474 0.000 2.864 57 W HA 0.667 5.322 4.660 -0.010 0.000 0.343 57 W C -0.693 175.885 176.519 0.099 0.000 1.109 57 W CA -0.728 56.822 57.345 0.341 0.000 1.192 57 W CB 1.730 31.269 29.460 0.132 0.000 1.426 57 W HN 0.290 nan 8.180 nan 0.000 0.529 58 L N 2.744 123.908 121.223 -0.098 0.000 2.453 58 L HA 0.063 4.397 4.340 -0.011 0.000 0.272 58 L C 1.454 178.244 176.870 -0.133 0.000 1.182 58 L CA 0.209 54.729 54.840 -0.533 0.000 0.858 58 L CB 0.563 42.274 42.059 -0.580 0.000 1.120 58 L HN 0.564 nan 8.230 nan 0.000 0.474 59 K N 1.217 121.514 120.400 -0.172 0.000 2.217 59 K HA -0.056 4.258 4.320 -0.011 0.000 0.202 59 K C 0.093 176.646 176.600 -0.079 0.000 1.051 59 K CA 0.706 56.945 56.287 -0.081 0.000 0.952 59 K CB 0.145 32.603 32.500 -0.070 0.000 0.736 59 K HN 0.481 nan 8.250 nan 0.000 0.453 60 Q N -0.162 119.582 119.800 -0.092 0.000 2.306 60 Q HA 0.315 4.648 4.340 -0.011 0.000 0.265 60 Q C 0.033 176.080 176.000 0.078 0.000 1.022 60 Q CA -0.433 55.353 55.803 -0.029 0.000 0.853 60 Q CB 1.665 30.362 28.738 -0.068 0.000 1.327 60 Q HN 0.163 nan 8.270 nan 0.000 0.449 61 G N 0.593 109.430 108.800 0.062 0.000 2.569 61 G HA2 0.306 4.259 3.960 -0.011 0.000 0.249 61 G HA3 0.306 4.259 3.960 -0.011 0.000 0.249 61 G C -1.133 173.867 174.900 0.165 0.000 1.216 61 G CA -0.215 44.931 45.100 0.078 0.000 0.845 61 G HN 0.430 nan 8.290 nan 0.000 0.568 62 F N 1.018 120.877 119.950 -0.152 0.000 2.411 62 F HA 0.416 4.937 4.527 -0.011 0.000 0.352 62 F C -0.398 175.301 175.800 -0.168 0.000 1.123 62 F CA -1.725 56.013 58.000 -0.437 0.000 1.044 62 F CB 1.854 40.352 39.000 -0.837 0.000 1.135 62 F HN 0.331 nan 8.300 nan 0.000 0.461 63 D N 6.312 126.277 120.400 -0.726 0.000 2.365 63 D HA 0.149 4.783 4.640 -0.011 0.000 0.237 63 D C -0.890 174.846 176.300 -0.941 0.000 1.190 63 D CA -0.231 53.426 54.000 -0.572 0.000 0.867 63 D CB 0.590 41.220 40.800 -0.283 0.000 1.050 63 D HN 0.582 nan 8.370 nan 0.000 0.491 64 L N 4.883 125.727 121.223 -0.632 0.000 2.385 64 L HA 0.260 4.593 4.340 -0.011 0.000 0.281 64 L C 0.534 177.350 176.870 -0.090 0.000 1.106 64 L CA 0.595 55.183 54.840 -0.419 0.000 0.856 64 L CB 0.424 42.429 42.059 -0.090 0.000 1.186 64 L HN 0.309 nan 8.230 nan 0.000 0.453 65 K N 2.870 123.257 120.400 -0.021 0.000 2.538 65 K HA 0.379 4.692 4.320 -0.011 0.000 0.215 65 K C -0.513 176.180 176.600 0.155 0.000 1.345 65 K CA -0.010 56.320 56.287 0.071 0.000 0.985 65 K CB 1.067 33.583 32.500 0.027 0.000 1.116 65 K HN 0.622 nan 8.250 nan 0.000 0.582 66 D N -0.131 120.414 120.400 0.240 0.000 2.665 66 D HA 0.175 4.809 4.640 -0.011 0.000 0.287 66 D C -0.758 175.763 176.300 0.370 0.000 1.266 66 D CA -0.448 53.699 54.000 0.244 0.000 0.830 66 D CB 1.725 42.641 40.800 0.193 0.000 1.356 66 D HN -0.271 nan 8.370 nan 0.000 0.437 67 S N 0.033 115.871 115.700 0.230 0.000 2.566 67 S HA 0.399 4.862 4.470 -0.011 0.000 0.280 67 S C -0.165 174.602 174.600 0.279 0.000 1.343 67 S CA 0.052 58.350 58.200 0.164 0.000 1.036 67 S CB -0.040 63.156 63.200 -0.007 0.000 0.866 67 S HN 0.384 nan 8.310 nan 0.000 0.526 68 F N -1.681 118.275 119.950 0.010 0.000 2.741 68 F HA 0.752 5.273 4.527 -0.010 0.000 0.313 68 F C -0.890 174.729 175.800 -0.302 0.000 1.153 68 F CA -0.948 56.935 58.000 -0.196 0.000 0.931 68 F CB 1.237 40.049 39.000 -0.313 0.000 1.335 68 F HN 0.347 nan 8.300 nan 0.000 0.460 69 T N 2.591 116.926 114.554 -0.364 0.000 2.886 69 T HA 0.570 4.914 4.350 -0.011 0.000 0.292 69 T C -1.323 173.173 174.700 -0.341 0.000 1.012 69 T CA -0.462 61.446 62.100 -0.320 0.000 0.982 69 T CB 1.684 70.459 68.868 -0.155 0.000 1.018 69 T HN 0.863 nan 8.240 nan 0.000 0.451 70 M N 2.741 122.230 119.600 -0.184 0.000 2.253 70 M HA 0.456 4.929 4.480 -0.011 0.000 0.314 70 M C -1.260 174.996 176.300 -0.073 0.000 1.019 70 M CA -0.404 54.831 55.300 -0.108 0.000 0.932 70 M CB 1.351 33.981 32.600 0.050 0.000 1.606 70 M HN 0.521 nan 8.290 nan 0.000 0.430 71 E N 4.074 124.223 120.200 -0.085 0.000 2.155 71 E HA 0.276 4.620 4.350 -0.011 0.000 0.264 71 E C -1.977 174.557 176.600 -0.110 0.000 0.886 71 E CA -0.357 56.024 56.400 -0.033 0.000 0.752 71 E CB 1.447 31.191 29.700 0.074 0.000 1.133 71 E HN 0.599 nan 8.360 nan 0.000 0.414 72 W N 1.725 123.010 121.300 -0.024 0.000 2.478 72 W HA 0.295 4.948 4.660 -0.012 0.000 0.318 72 W C -0.151 176.411 176.519 0.071 0.000 1.062 72 W CA -0.466 56.887 57.345 0.012 0.000 1.210 72 W CB 1.955 31.311 29.460 -0.174 0.000 1.325 72 W HN 0.215 nan 8.180 nan 0.000 0.496 73 T N 5.350 120.132 114.554 0.380 0.000 2.772 73 T HA 0.550 4.893 4.350 -0.011 0.000 0.288 73 T C -0.958 173.918 174.700 0.293 0.000 0.994 73 T CA -0.382 61.869 62.100 0.252 0.000 0.951 73 T CB 0.043 69.016 68.868 0.175 0.000 0.933 73 T HN 0.281 nan 8.240 nan 0.000 0.447 74 F N 1.931 121.873 119.950 -0.014 0.000 2.664 74 F HA 0.884 5.402 4.527 -0.015 0.000 0.317 74 F C -0.868 174.841 175.800 -0.152 0.000 1.108 74 F CA -1.511 56.478 58.000 -0.018 0.000 0.957 74 F CB 1.687 40.806 39.000 0.198 0.000 1.365 74 F HN 0.561 nan 8.300 nan 0.000 0.475 75 R N 0.993 121.297 120.500 -0.327 0.000 2.781 75 R HA 0.738 5.071 4.340 -0.011 0.000 0.269 75 R C -1.978 174.344 176.300 0.036 0.000 1.025 75 R CA -0.994 54.860 56.100 -0.410 0.000 0.914 75 R CB 1.628 31.688 30.300 -0.399 0.000 1.236 75 R HN 0.818 nan 8.270 nan 0.000 0.465 76 S N 0.826 116.530 115.700 0.006 0.000 2.519 76 S HA 0.618 5.082 4.470 -0.011 0.000 0.309 76 S C -0.607 173.944 174.600 -0.082 0.000 1.100 76 S CA -0.466 57.711 58.200 -0.038 0.000 1.059 76 S CB 1.264 64.495 63.200 0.052 0.000 1.008 76 S HN 0.673 nan 8.310 nan 0.000 0.478 77 V N 1.779 121.639 119.914 -0.090 0.000 3.040 77 V HA 0.986 5.100 4.120 -0.011 0.000 0.312 77 V C 0.962 177.033 176.094 -0.038 0.000 1.115 77 V CA -0.107 62.163 62.300 -0.051 0.000 0.998 77 V CB 0.763 32.580 31.823 -0.010 0.000 1.042 77 V HN 1.571 nan 8.190 nan 0.000 0.433 78 G N 0.345 109.139 108.800 -0.010 0.000 2.176 78 G HA2 -0.219 3.735 3.960 -0.011 0.000 0.232 78 G HA3 -0.219 3.735 3.960 -0.011 0.000 0.232 78 G C -0.551 174.414 174.900 0.108 0.000 0.986 78 G CA 0.689 45.807 45.100 0.031 0.000 0.643 78 G HN 2.108 nan 8.290 nan 0.000 0.522 79 Y N 0.294 120.543 120.300 -0.085 0.000 2.480 79 Y HA 0.607 5.149 4.550 -0.013 0.000 0.329 79 Y C -0.934 174.912 175.900 -0.090 0.000 1.127 79 Y CA -0.493 57.563 58.100 -0.072 0.000 1.037 79 Y CB 1.812 40.234 38.460 -0.064 0.000 1.320 79 Y HN 0.511 nan 8.280 nan 0.000 0.446 80 S N 3.865 119.089 115.700 -0.793 0.000 2.561 80 S HA 0.918 5.382 4.470 -0.011 0.000 0.303 80 S C -0.634 173.452 174.600 -0.856 0.000 1.110 80 S CA 0.363 58.204 58.200 -0.600 0.000 1.034 80 S CB 0.881 63.861 63.200 -0.367 0.000 1.010 80 S HN 1.690 nan 8.310 nan 0.000 0.482 81 G N 2.985 111.517 108.800 -0.445 0.000 2.329 81 G HA2 0.146 4.100 3.960 -0.011 0.000 0.308 81 G HA3 0.146 4.100 3.960 -0.011 0.000 0.308 81 G C -1.402 173.571 174.900 0.122 0.000 1.587 81 G CA -0.977 44.018 45.100 -0.175 0.000 0.978 81 G HN 0.811 nan 8.290 nan 0.000 0.685 82 Q N -0.039 119.826 119.800 0.108 0.000 2.300 82 Q HA 0.510 4.844 4.340 -0.011 0.000 0.280 82 Q C 0.627 176.753 176.000 0.210 0.000 1.033 82 Q CA 0.871 56.761 55.803 0.144 0.000 0.903 82 Q CB 0.487 29.276 28.738 0.085 0.000 1.195 82 Q HN 1.054 nan 8.270 nan 0.000 0.386 83 T N -0.363 114.322 114.554 0.219 0.000 2.812 83 T HA 0.260 4.603 4.350 -0.011 0.000 0.294 83 T C -0.185 174.632 174.700 0.193 0.000 1.159 83 T CA -0.377 61.834 62.100 0.186 0.000 1.008 83 T CB 1.087 70.058 68.868 0.171 0.000 1.289 83 T HN 0.652 nan 8.240 nan 0.000 0.514 84 D N -0.546 119.951 120.400 0.161 0.000 2.325 84 D HA 0.263 4.896 4.640 -0.011 0.000 0.225 84 D C 1.054 177.483 176.300 0.215 0.000 1.096 84 D CA -0.300 53.807 54.000 0.178 0.000 0.844 84 D CB -0.431 40.435 40.800 0.111 0.000 0.925 84 D HN 0.806 nan 8.370 nan 0.000 0.513 85 G N -0.972 107.981 108.800 0.255 0.000 2.588 85 G HA2 0.570 4.523 3.960 -0.011 0.000 0.278 85 G HA3 0.570 4.523 3.960 -0.011 0.000 0.278 85 G C 0.248 175.389 174.900 0.401 0.000 1.307 85 G CA -0.151 45.142 45.100 0.321 0.000 1.016 85 G HN 0.588 nan 8.290 nan 0.000 0.503 86 G N -1.850 107.083 108.800 0.221 0.000 2.316 86 G HA2 0.421 4.375 3.960 -0.011 0.000 0.296 86 G HA3 0.421 4.375 3.960 -0.011 0.000 0.296 86 G C -1.792 172.623 174.900 -0.808 0.000 1.399 86 G CA -0.479 44.473 45.100 -0.247 0.000 0.833 86 G HN 1.007 nan 8.290 nan 0.000 0.565 87 I N 0.324 120.248 120.570 -1.077 0.000 2.498 87 I HA 0.762 4.926 4.170 -0.011 0.000 0.290 87 I C -0.525 174.936 176.117 -1.092 0.000 1.032 87 I CA -0.749 59.847 61.300 -1.174 0.000 1.073 87 I CB 2.008 39.189 38.000 -1.366 0.000 1.251 87 I HN 0.584 nan 8.210 nan 0.000 0.426 88 S N 6.384 121.436 115.700 -1.081 0.000 2.500 88 S HA 0.681 5.144 4.470 -0.011 0.000 0.301 88 S C -1.204 172.524 174.600 -1.452 0.000 1.092 88 S CA -0.409 57.096 58.200 -1.158 0.000 1.030 88 S CB 0.780 63.373 63.200 -1.011 0.000 1.031 88 S HN 0.415 nan 8.310 nan 0.000 0.483 89 F N 3.221 122.547 119.950 -1.041 0.000 2.444 89 F HA 0.605 5.123 4.527 -0.014 0.000 0.342 89 F C -0.494 174.919 175.800 -0.645 0.000 1.121 89 F CA -0.723 56.767 58.000 -0.850 0.000 0.997 89 F CB 1.126 39.654 39.000 -0.787 0.000 1.130 89 F HN 0.508 nan 8.300 nan 0.000 0.454 90 W N 3.622 124.904 121.300 -0.030 0.000 2.689 90 W HA 0.597 5.258 4.660 0.001 0.000 0.340 90 W C -1.244 175.497 176.519 0.371 0.000 1.060 90 W CA -0.915 56.492 57.345 0.104 0.000 1.218 90 W CB 1.672 31.156 29.460 0.039 0.000 1.410 90 W HN 0.296 nan 8.180 nan 0.000 0.528 91 F N 4.560 124.795 119.950 0.476 0.000 2.949 91 F HA 0.551 5.072 4.527 -0.011 0.000 0.376 91 F C -1.198 174.905 175.800 0.505 0.000 1.205 91 F CA -1.110 57.128 58.000 0.396 0.000 1.155 91 F CB 0.429 39.547 39.000 0.196 0.000 1.495 91 F HN 0.152 nan 8.300 nan 0.000 0.551 92 V N 2.054 122.115 119.914 0.245 0.000 2.841 92 V HA 0.582 4.696 4.120 -0.011 0.000 0.310 92 V C -0.893 175.102 176.094 -0.166 0.000 1.090 92 V CA -0.898 61.525 62.300 0.206 0.000 0.930 92 V CB 1.819 33.849 31.823 0.345 0.000 1.014 92 V HN 0.598 nan 8.190 nan 0.000 0.425 93 Q N 2.668 122.234 119.800 -0.389 0.000 2.288 93 Q HA 0.576 4.910 4.340 -0.011 0.000 0.258 93 Q C -0.937 174.875 176.000 -0.313 0.000 0.957 93 Q CA 0.178 55.603 55.803 -0.629 0.000 0.919 93 Q CB 1.074 29.425 28.738 -0.646 0.000 1.185 93 Q HN 0.852 nan 8.270 nan 0.000 0.408 94 D N -0.445 119.781 120.400 -0.290 0.000 2.653 94 D HA 0.060 4.694 4.640 -0.011 0.000 0.258 94 D C -0.187 175.995 176.300 -0.198 0.000 1.252 94 D CA -0.262 53.607 54.000 -0.218 0.000 0.777 94 D CB 1.591 42.256 40.800 -0.225 0.000 1.339 94 D HN 0.404 nan 8.370 nan 0.000 0.422 95 S N 0.429 116.029 115.700 -0.167 0.000 2.548 95 S HA 0.171 4.634 4.470 -0.011 0.000 0.215 95 S C 0.577 175.094 174.600 -0.137 0.000 0.976 95 S CA -0.025 58.092 58.200 -0.138 0.000 0.908 95 S CB -0.335 62.796 63.200 -0.115 0.000 0.781 95 S HN 0.520 nan 8.310 nan 0.000 0.519 96 N N 0.180 118.777 118.700 -0.172 0.000 2.853 96 N HA 0.371 5.105 4.740 -0.011 0.000 0.258 96 N C -1.113 174.232 175.510 -0.276 0.000 1.444 96 N CA -1.037 51.903 53.050 -0.185 0.000 0.837 96 N CB 0.701 39.087 38.487 -0.169 0.000 1.489 96 N HN 0.045 nan 8.380 nan 0.000 0.529 97 I N 0.972 121.352 120.570 -0.318 0.000 2.826 97 I HA -0.009 4.155 4.170 -0.011 0.000 0.295 97 I C -2.001 173.725 176.117 -0.651 0.000 1.213 97 I CA -0.800 60.151 61.300 -0.582 0.000 1.436 97 I CB -0.107 37.581 38.000 -0.520 0.000 1.348 97 I HN 0.245 nan 8.210 nan 0.000 0.570 98 P HA 0.064 nan 4.420 nan 0.000 0.265 98 P C 0.072 177.093 177.300 -0.466 0.000 1.193 98 P CA 0.070 62.806 63.100 -0.606 0.000 0.765 98 P CB 0.538 31.827 31.700 -0.685 0.000 0.823 99 R N 1.252 121.576 120.500 -0.292 0.000 2.119 99 R HA -0.002 4.332 4.340 -0.011 0.000 0.222 99 R C 0.888 177.090 176.300 -0.163 0.000 1.088 99 R CA 0.633 56.609 56.100 -0.206 0.000 0.984 99 R CB -0.072 30.139 30.300 -0.149 0.000 0.884 99 R HN 0.606 nan 8.270 nan 0.000 0.447 100 D N 1.102 121.407 120.400 -0.158 0.000 2.389 100 D HA -0.015 4.618 4.640 -0.011 0.000 0.247 100 D C 0.108 176.349 176.300 -0.098 0.000 1.128 100 D CA 0.366 54.304 54.000 -0.104 0.000 0.884 100 D CB 0.903 41.657 40.800 -0.077 0.000 1.194 100 D HN -0.092 nan 8.370 nan 0.000 0.441 101 K N 2.688 123.058 120.400 -0.050 0.000 2.469 101 K HA 0.069 4.382 4.320 -0.011 0.000 0.204 101 K C 0.869 177.471 176.600 0.004 0.000 1.047 101 K CA 0.025 56.301 56.287 -0.018 0.000 1.072 101 K CB 0.755 33.251 32.500 -0.007 0.000 0.863 101 K HN 0.511 nan 8.250 nan 0.000 0.530 102 Q N 0.294 120.098 119.800 0.007 0.000 2.403 102 Q HA 0.069 4.403 4.340 -0.011 0.000 0.203 102 Q C -0.145 175.866 176.000 0.019 0.000 0.932 102 Q CA 0.273 56.080 55.803 0.007 0.000 0.945 102 Q CB 0.257 29.001 28.738 0.009 0.000 1.045 102 Q HN -0.024 nan 8.270 nan 0.000 0.511 103 L N -0.464 120.815 121.223 0.093 0.000 2.401 103 L HA 0.219 4.553 4.340 -0.011 0.000 0.263 103 L C -1.235 175.818 176.870 0.305 0.000 1.004 103 L CA -0.647 54.297 54.840 0.172 0.000 0.881 103 L CB 0.181 42.462 42.059 0.370 0.000 1.219 103 L HN 0.159 nan 8.230 nan 0.000 0.441 104 Y N 3.759 124.125 120.300 0.110 0.000 3.305 104 Y HA -0.303 4.243 4.550 -0.006 0.000 0.212 104 Y C 1.347 177.306 175.900 0.099 0.000 1.248 104 Y CA 1.025 59.161 58.100 0.059 0.000 1.359 104 Y CB -1.982 36.461 38.460 -0.028 0.000 1.407 104 Y HN 0.947 nan 8.280 nan 0.000 0.572 105 N N -1.557 117.219 118.700 0.128 0.000 2.741 105 N HA -0.161 4.572 4.740 -0.011 0.000 0.250 105 N C 0.176 175.769 175.510 0.138 0.000 1.115 105 N CA 1.479 54.594 53.050 0.108 0.000 0.724 105 N CB -0.900 37.641 38.487 0.089 0.000 1.090 105 N HN 0.967 nan 8.380 nan 0.000 0.558 106 G N -1.445 107.444 108.800 0.149 0.000 3.022 106 G HA2 0.696 4.650 3.960 -0.011 0.000 0.284 106 G HA3 0.696 4.650 3.960 -0.011 0.000 0.284 106 G C -3.240 171.525 174.900 -0.225 0.000 1.375 106 G CA -0.895 44.122 45.100 -0.138 0.000 0.902 106 G HN 0.107 nan 8.290 nan 0.000 0.538 107 P HA 0.158 nan 4.420 nan 0.000 0.282 107 P C 0.659 178.034 177.300 0.125 0.000 1.262 107 P CA -0.151 62.837 63.100 -0.188 0.000 0.773 107 P CB 2.101 33.661 31.700 -0.233 0.000 0.879 108 V N 3.249 123.259 119.914 0.160 0.000 3.041 108 V HA -0.075 4.039 4.120 -0.011 0.000 0.260 108 V C 1.200 177.428 176.094 0.224 0.000 1.105 108 V CA 1.402 63.855 62.300 0.254 0.000 1.125 108 V CB -0.838 31.065 31.823 0.133 0.000 0.730 108 V HN 0.601 nan 8.190 nan 0.000 0.479 109 N N 0.254 119.033 118.700 0.132 0.000 2.538 109 N HA 0.077 4.811 4.740 -0.011 0.000 0.291 109 N C -0.137 175.383 175.510 0.017 0.000 1.323 109 N CA -0.612 52.450 53.050 0.021 0.000 0.934 109 N CB -0.543 37.941 38.487 -0.005 0.000 1.255 109 N HN 0.608 nan 8.380 nan 0.000 0.509 110 Y N -0.808 119.541 120.300 0.082 0.000 2.330 110 Y HA 0.477 5.018 4.550 -0.015 0.000 0.341 110 Y C -0.109 175.857 175.900 0.109 0.000 1.278 110 Y CA -0.948 57.210 58.100 0.096 0.000 1.453 110 Y CB 0.546 39.149 38.460 0.238 0.000 1.342 110 Y HN -0.068 nan 8.280 nan 0.000 0.590 111 D N 0.845 121.352 120.400 0.179 0.000 2.438 111 D HA 0.515 5.149 4.640 -0.011 0.000 0.257 111 D C 0.063 176.538 176.300 0.292 0.000 1.148 111 D CA 0.476 54.542 54.000 0.109 0.000 0.902 111 D CB 0.523 41.327 40.800 0.005 0.000 1.062 111 D HN 1.087 nan 8.370 nan 0.000 0.518 112 G N 1.760 110.852 108.800 0.487 0.000 2.470 112 G HA2 0.184 4.137 3.960 -0.011 0.000 0.145 112 G HA3 0.184 4.137 3.960 -0.011 0.000 0.145 112 G C -1.879 173.521 174.900 0.833 0.000 1.223 112 G CA -0.543 44.962 45.100 0.676 0.000 1.058 112 G HN 0.470 nan 8.290 nan 0.000 0.469 113 L N 0.923 122.617 121.223 0.785 0.000 2.341 113 L HA 0.808 5.142 4.340 -0.011 0.000 0.278 113 L C -0.107 176.958 176.870 0.324 0.000 1.005 113 L CA -0.514 54.719 54.840 0.655 0.000 0.818 113 L CB 1.899 44.399 42.059 0.735 0.000 1.259 113 L HN 0.786 nan 8.230 nan 0.000 0.418 114 Q N 4.975 124.804 119.800 0.049 0.000 2.333 114 Q HA 0.544 4.878 4.340 -0.011 0.000 0.267 114 Q C -1.916 173.943 176.000 -0.235 0.000 1.012 114 Q CA -0.695 54.838 55.803 -0.450 0.000 0.824 114 Q CB 1.571 29.801 28.738 -0.847 0.000 1.290 114 Q HN 0.771 nan 8.270 nan 0.000 0.449 115 L N 4.911 125.947 121.223 -0.311 0.000 2.298 115 L HA 0.442 4.776 4.340 -0.011 0.000 0.284 115 L C -0.798 175.870 176.870 -0.337 0.000 1.013 115 L CA -0.875 53.861 54.840 -0.173 0.000 0.824 115 L CB 1.379 43.410 42.059 -0.046 0.000 1.221 115 L HN 0.526 nan 8.230 nan 0.000 0.418 116 L N 5.101 126.125 121.223 -0.332 0.000 2.313 116 L HA 0.562 4.896 4.340 -0.011 0.000 0.283 116 L C -0.648 176.015 176.870 -0.346 0.000 1.013 116 L CA -0.248 54.310 54.840 -0.471 0.000 0.816 116 L CB 1.810 43.575 42.059 -0.491 0.000 1.236 116 L HN 0.244 nan 8.230 nan 0.000 0.419 117 V N 6.003 125.653 119.914 -0.440 0.000 2.347 117 V HA 0.630 4.744 4.120 -0.011 0.000 0.280 117 V C -0.470 175.326 176.094 -0.496 0.000 1.021 117 V CA -0.348 61.699 62.300 -0.423 0.000 0.847 117 V CB 1.105 32.653 31.823 -0.457 0.000 0.990 117 V HN 0.938 nan 8.190 nan 0.000 0.444 118 D N 4.055 124.313 120.400 -0.236 0.000 2.713 118 D HA 0.211 4.844 4.640 -0.011 0.000 0.306 118 D C -0.486 175.990 176.300 0.294 0.000 1.299 118 D CA -0.499 53.529 54.000 0.047 0.000 0.823 118 D CB 1.716 42.541 40.800 0.043 0.000 1.353 118 D HN 0.406 nan 8.370 nan 0.000 0.447 119 N N -0.700 118.201 118.700 0.334 0.000 2.184 119 N HA 0.064 4.797 4.740 -0.011 0.000 0.234 119 N C -0.066 175.503 175.510 0.098 0.000 1.282 119 N CA -0.243 52.945 53.050 0.230 0.000 0.877 119 N CB -0.274 38.354 38.487 0.235 0.000 1.184 119 N HN 0.228 nan 8.380 nan 0.000 0.510 120 N N 0.060 118.824 118.700 0.106 0.000 2.398 120 N HA 0.194 4.927 4.740 -0.011 0.000 0.188 120 N C 0.519 175.882 175.510 -0.246 0.000 1.122 120 N CA 0.288 53.368 53.050 0.051 0.000 0.866 120 N CB 0.225 38.845 38.487 0.223 0.000 0.970 120 N HN 0.425 nan 8.380 nan 0.000 0.462 121 G N -0.167 108.221 108.800 -0.686 0.000 2.537 121 G HA2 0.251 4.204 3.960 -0.011 0.000 0.297 121 G HA3 0.251 4.204 3.960 -0.011 0.000 0.297 121 G C -1.583 173.016 174.900 -0.502 0.000 1.310 121 G CA -0.805 43.504 45.100 -1.318 0.000 1.027 121 G HN 0.051 nan 8.290 nan 0.000 0.505 122 P HA 0.039 nan 4.420 nan 0.000 0.233 122 P C 1.125 178.361 177.300 -0.107 0.000 1.167 122 P CA 0.669 63.675 63.100 -0.156 0.000 0.770 122 P CB 0.233 31.882 31.700 -0.085 0.000 0.837 123 L N -2.081 119.071 121.223 -0.118 0.000 2.693 123 L HA 0.354 4.687 4.340 -0.011 0.000 0.235 123 L C 1.322 178.166 176.870 -0.044 0.000 1.127 123 L CA 0.171 54.976 54.840 -0.058 0.000 0.914 123 L CB -0.532 41.506 42.059 -0.035 0.000 1.193 123 L HN 0.065 nan 8.230 nan 0.000 0.502 124 G N 1.042 109.804 108.800 -0.062 0.000 2.593 124 G HA2 -0.222 3.732 3.960 -0.011 0.000 0.237 124 G HA3 -0.222 3.732 3.960 -0.011 0.000 0.237 124 G C -2.661 172.256 174.900 0.029 0.000 1.312 124 G CA -0.967 44.121 45.100 -0.020 0.000 0.896 124 G HN 0.068 nan 8.290 nan 0.000 0.574 125 P HA 0.364 nan 4.420 nan 0.000 0.263 125 P C 0.251 177.655 177.300 0.174 0.000 1.195 125 P CA 1.175 64.401 63.100 0.211 0.000 0.762 125 P CB 0.676 32.468 31.700 0.153 0.000 0.799 126 T N 0.878 115.539 114.554 0.179 0.000 2.864 126 T HA 0.619 4.963 4.350 -0.011 0.000 0.299 126 T C -1.146 173.591 174.700 0.062 0.000 1.166 126 T CA -0.959 61.202 62.100 0.101 0.000 1.007 126 T CB 1.125 70.029 68.868 0.060 0.000 1.219 126 T HN 0.138 nan 8.240 nan 0.000 0.506 127 L N 1.172 122.423 121.223 0.047 0.000 2.305 127 L HA 0.742 5.075 4.340 -0.011 0.000 0.284 127 L C -0.492 176.399 176.870 0.034 0.000 1.013 127 L CA -0.547 54.300 54.840 0.012 0.000 0.819 127 L CB 0.988 43.058 42.059 0.018 0.000 1.227 127 L HN 0.745 nan 8.230 nan 0.000 0.417 128 R N 3.003 123.487 120.500 -0.027 0.000 2.686 128 R HA 0.771 5.104 4.340 -0.011 0.000 0.286 128 R C -0.448 175.753 176.300 -0.165 0.000 0.969 128 R CA -0.800 55.236 56.100 -0.107 0.000 0.898 128 R CB 2.035 32.278 30.300 -0.094 0.000 1.183 128 R HN 0.871 nan 8.270 nan 0.000 0.456 129 G N 1.547 110.056 108.800 -0.485 0.000 2.356 129 G HA2 0.391 4.345 3.960 -0.011 0.000 0.322 129 G HA3 0.391 4.345 3.960 -0.011 0.000 0.322 129 G C -0.863 173.775 174.900 -0.436 0.000 1.125 129 G CA -0.358 44.391 45.100 -0.584 0.000 0.885 129 G HN 0.264 nan 8.290 nan 0.000 0.467 130 Q N 1.106 120.981 119.800 0.125 0.000 2.375 130 Q HA 0.555 4.888 4.340 -0.011 0.000 0.271 130 Q C -0.944 175.407 176.000 0.586 0.000 1.074 130 Q CA -0.606 55.394 55.803 0.329 0.000 0.808 130 Q CB 2.964 31.828 28.738 0.210 0.000 1.327 130 Q HN 0.450 nan 8.270 nan 0.000 0.441 131 L N 1.636 123.164 121.223 0.509 0.000 2.370 131 L HA 0.624 4.958 4.340 -0.011 0.000 0.266 131 L C -0.541 176.443 176.870 0.190 0.000 1.002 131 L CA -0.737 54.337 54.840 0.390 0.000 0.818 131 L CB 2.202 44.326 42.059 0.107 0.000 1.325 131 L HN 0.582 nan 8.230 nan 0.000 0.418 132 N N -0.624 118.069 118.700 -0.011 0.000 2.591 132 N HA 0.298 5.031 4.740 -0.011 0.000 0.263 132 N C -1.066 174.333 175.510 -0.184 0.000 1.308 132 N CA -0.535 52.325 53.050 -0.317 0.000 0.837 132 N CB 1.848 39.777 38.487 -0.930 0.000 1.548 132 N HN 0.621 nan 8.380 nan 0.000 0.493 133 D N 0.492 120.811 120.400 -0.136 0.000 2.402 133 D HA 0.254 4.887 4.640 -0.011 0.000 0.216 133 D C 0.998 177.257 176.300 -0.069 0.000 1.128 133 D CA 0.374 54.340 54.000 -0.056 0.000 0.833 133 D CB -0.274 40.507 40.800 -0.031 0.000 0.971 133 D HN 0.859 nan 8.370 nan 0.000 0.503 134 G N 0.530 109.258 108.800 -0.119 0.000 2.179 134 G HA2 -0.405 3.548 3.960 -0.011 0.000 0.260 134 G HA3 -0.405 3.548 3.960 -0.011 0.000 0.260 134 G C 1.028 175.886 174.900 -0.070 0.000 0.977 134 G CA 0.579 45.627 45.100 -0.087 0.000 0.641 134 G HN 0.442 nan 8.290 nan 0.000 0.533 135 Q N -0.504 119.256 119.800 -0.067 0.000 2.163 135 Q HA 0.176 4.510 4.340 -0.011 0.000 0.198 135 Q C 1.091 177.064 176.000 -0.045 0.000 0.954 135 Q CA 0.973 56.747 55.803 -0.048 0.000 0.851 135 Q CB 0.252 28.967 28.738 -0.039 0.000 0.928 135 Q HN 0.508 nan 8.270 nan 0.000 0.459 136 K N 0.451 120.818 120.400 -0.054 0.000 2.482 136 K HA 0.368 4.681 4.320 -0.011 0.000 0.257 136 K C -2.726 173.848 176.600 -0.043 0.000 0.969 136 K CA -2.187 54.077 56.287 -0.039 0.000 0.842 136 K CB 2.245 34.727 32.500 -0.030 0.000 1.359 136 K HN -0.142 nan 8.250 nan 0.000 0.441 137 P HA -0.026 nan 4.420 nan 0.000 0.268 137 P C 0.014 177.318 177.300 0.006 0.000 1.205 137 P CA -0.352 62.750 63.100 0.003 0.000 0.771 137 P CB 0.595 32.304 31.700 0.016 0.000 0.858 138 V N -0.437 119.498 119.914 0.035 0.000 3.096 138 V HA 0.174 4.288 4.120 -0.011 0.000 0.306 138 V C 0.456 176.580 176.094 0.050 0.000 1.088 138 V CA -0.327 62.003 62.300 0.050 0.000 1.129 138 V CB 0.147 32.041 31.823 0.119 0.000 1.014 138 V HN 0.456 nan 8.190 nan 0.000 0.486 139 D N 2.318 122.739 120.400 0.035 0.000 2.365 139 D HA 0.210 4.844 4.640 -0.011 0.000 0.237 139 D C 0.946 177.258 176.300 0.021 0.000 1.190 139 D CA -0.072 53.943 54.000 0.025 0.000 0.867 139 D CB 1.197 42.008 40.800 0.018 0.000 1.050 139 D HN 0.677 nan 8.370 nan 0.000 0.491 140 K N 1.204 121.616 120.400 0.019 0.000 2.209 140 K HA -0.103 4.211 4.320 -0.011 0.000 0.204 140 K C 1.731 178.319 176.600 -0.020 0.000 1.048 140 K CA 1.302 57.589 56.287 0.001 0.000 0.940 140 K CB 0.047 32.544 32.500 -0.004 0.000 0.729 140 K HN 0.498 nan 8.250 nan 0.000 0.451 141 T N -1.214 113.342 114.554 0.004 0.000 3.113 141 T HA 0.007 4.351 4.350 -0.011 0.000 0.263 141 T C 1.289 176.002 174.700 0.023 0.000 1.143 141 T CA 0.639 62.752 62.100 0.022 0.000 1.090 141 T CB 0.039 68.926 68.868 0.031 0.000 0.922 141 T HN 0.120 nan 8.240 nan 0.000 0.521 142 K N -0.182 120.218 120.400 -0.000 0.000 2.438 142 K HA 0.441 4.755 4.320 -0.011 0.000 0.205 142 K C 1.469 178.046 176.600 -0.038 0.000 1.033 142 K CA -0.214 56.078 56.287 0.008 0.000 1.089 142 K CB 0.220 32.732 32.500 0.020 0.000 0.857 142 K HN 0.261 nan 8.250 nan 0.000 0.522 143 I N 0.564 121.042 120.570 -0.153 0.000 2.264 143 I HA -0.335 3.828 4.170 -0.011 0.000 0.248 143 I C 1.425 177.392 176.117 -0.251 0.000 1.111 143 I CA 1.688 62.846 61.300 -0.237 0.000 1.382 143 I CB 0.129 37.911 38.000 -0.363 0.000 1.060 143 I HN 0.161 nan 8.210 nan 0.000 0.418 144 Y N 0.386 120.711 120.300 0.042 0.000 2.263 144 Y HA -0.203 4.332 4.550 -0.024 0.000 0.292 144 Y C 2.238 178.143 175.900 0.009 0.000 1.130 144 Y CA 1.098 59.209 58.100 0.018 0.000 1.179 144 Y CB -0.832 37.642 38.460 0.024 0.000 0.998 144 Y HN 0.192 nan 8.280 nan 0.000 0.532 145 D N -0.751 119.730 120.400 0.134 0.000 2.269 145 D HA -0.100 4.533 4.640 -0.011 0.000 0.208 145 D C 1.678 178.009 176.300 0.051 0.000 0.963 145 D CA 0.880 54.929 54.000 0.082 0.000 0.864 145 D CB -0.065 40.777 40.800 0.071 0.000 0.936 145 D HN 0.323 nan 8.370 nan 0.000 0.505 146 Q N 0.013 119.835 119.800 0.038 0.000 2.360 146 Q HA 0.133 4.467 4.340 -0.011 0.000 0.202 146 Q C 0.160 176.188 176.000 0.047 0.000 0.915 146 Q CA 0.046 55.875 55.803 0.043 0.000 0.943 146 Q CB 0.411 29.175 28.738 0.043 0.000 1.064 146 Q HN 0.083 nan 8.270 nan 0.000 0.511 147 S N 1.841 117.543 115.700 0.003 0.000 2.563 147 S HA -0.034 4.429 4.470 -0.011 0.000 0.294 147 S C 0.946 175.497 174.600 -0.082 0.000 1.279 147 S CA -0.186 57.964 58.200 -0.083 0.000 1.069 147 S CB 0.013 63.135 63.200 -0.130 0.000 0.828 147 S HN 0.402 nan 8.310 nan 0.000 0.497 148 F N 0.564 120.441 119.950 -0.122 0.000 2.615 148 F HA 0.603 5.145 4.527 0.026 0.000 0.297 148 F C 0.620 176.268 175.800 -0.252 0.000 1.124 148 F CA 0.068 57.978 58.000 -0.149 0.000 1.451 148 F CB -0.077 38.849 39.000 -0.123 0.000 1.103 148 F HN 0.595 nan 8.300 nan 0.000 0.569 149 A N 0.000 122.240 122.820 -0.967 0.000 2.608 149 A HA 0.728 5.042 4.320 -0.011 0.000 0.292 149 A C -0.733 176.372 177.584 -0.798 0.000 1.066 149 A CA -0.064 51.416 52.037 -0.928 0.000 0.676 149 A CB 0.721 18.824 19.000 -1.494 0.000 1.277 149 A HN 0.700 nan 8.150 nan 0.000 0.413 150 S N -1.172 114.318 115.700 -0.350 0.000 2.595 150 S HA 0.781 5.245 4.470 -0.011 0.000 0.270 150 S C -0.511 174.130 174.600 0.069 0.000 1.145 150 S CA -0.237 57.909 58.200 -0.090 0.000 0.825 150 S CB 0.728 63.876 63.200 -0.087 0.000 1.107 150 S HN 2.586 nan 8.310 nan 0.000 0.461 151 c N 0.569 119.227 118.600 0.097 0.000 3.090 151 c HA 0.800 5.364 4.570 -0.011 0.000 0.305 151 c C -0.462 173.663 174.090 0.058 0.000 1.292 151 c CA -1.214 55.160 56.329 0.076 0.000 1.482 151 c CB -0.207 42.353 42.510 0.084 0.000 1.897 151 c HN 1.059 nan 8.230 nan 0.000 0.469 152 L N 2.344 123.595 121.223 0.047 0.000 2.456 152 L HA 0.406 4.739 4.340 -0.011 0.000 0.272 152 L C 0.353 177.263 176.870 0.067 0.000 1.189 152 L CA 0.589 55.459 54.840 0.051 0.000 0.846 152 L CB 0.559 42.638 42.059 0.033 0.000 1.111 152 L HN 0.784 nan 8.230 nan 0.000 0.475 153 M N 2.969 122.631 119.600 0.103 0.000 2.215 153 M HA 0.317 4.790 4.480 -0.011 0.000 0.251 153 M C -0.617 175.810 176.300 0.212 0.000 0.987 153 M CA -0.286 55.096 55.300 0.137 0.000 1.025 153 M CB 1.586 34.275 32.600 0.149 0.000 2.064 153 M HN 0.636 nan 8.290 nan 0.000 0.473 154 G N 3.933 112.806 108.800 0.122 0.000 2.403 154 G HA2 0.359 4.313 3.960 -0.011 0.000 0.259 154 G HA3 0.359 4.313 3.960 -0.011 0.000 0.259 154 G C -0.573 174.406 174.900 0.132 0.000 1.244 154 G CA -0.043 45.098 45.100 0.067 0.000 0.849 154 G HN 0.917 nan 8.290 nan 0.000 0.532 155 Y N -1.247 119.077 120.300 0.039 0.000 2.449 155 Y HA 0.386 4.927 4.550 -0.016 0.000 0.278 155 Y C 0.862 176.765 175.900 0.005 0.000 1.066 155 Y CA -0.614 57.508 58.100 0.037 0.000 1.166 155 Y CB 0.126 38.706 38.460 0.201 0.000 1.346 155 Y HN 0.405 nan 8.280 nan 0.000 0.562 156 Q N 2.225 121.652 119.800 -0.622 0.000 2.354 156 Q HA 0.109 4.443 4.340 -0.011 0.000 0.244 156 Q C -0.430 175.445 176.000 -0.209 0.000 0.969 156 Q CA 0.425 55.994 55.803 -0.390 0.000 0.885 156 Q CB 0.721 29.203 28.738 -0.427 0.000 1.241 156 Q HN 0.388 nan 8.270 nan 0.000 0.461 157 D N 0.367 120.680 120.400 -0.145 0.000 2.723 157 D HA -0.167 4.466 4.640 -0.011 0.000 0.236 157 D C -1.467 174.774 176.300 -0.098 0.000 1.138 157 D CA 1.052 54.982 54.000 -0.115 0.000 0.676 157 D CB -0.824 39.892 40.800 -0.141 0.000 1.069 157 D HN 0.332 nan 8.370 nan 0.000 0.430 158 S N -1.078 114.566 115.700 -0.093 0.000 2.614 158 S HA 0.568 5.031 4.470 -0.011 0.000 0.288 158 S C 0.835 175.386 174.600 -0.083 0.000 1.137 158 S CA -0.054 58.096 58.200 -0.084 0.000 0.992 158 S CB 1.749 64.892 63.200 -0.095 0.000 1.026 158 S HN 0.041 nan 8.310 nan 0.000 0.486 159 S N 2.399 118.069 115.700 -0.050 0.000 2.561 159 S HA 0.098 4.561 4.470 -0.011 0.000 0.225 159 S C 0.367 174.948 174.600 -0.033 0.000 0.977 159 S CA 0.128 58.317 58.200 -0.019 0.000 0.926 159 S CB 0.024 63.236 63.200 0.021 0.000 0.769 159 S HN 0.603 nan 8.310 nan 0.000 0.533 160 V N 5.219 125.090 119.914 -0.072 0.000 2.385 160 V HA 0.253 4.367 4.120 -0.011 0.000 0.269 160 V C -1.963 174.014 176.094 -0.194 0.000 1.043 160 V CA -1.990 60.260 62.300 -0.082 0.000 0.906 160 V CB 0.675 32.462 31.823 -0.059 0.000 0.995 160 V HN 0.190 nan 8.190 nan 0.000 0.467 161 P HA 0.269 nan 4.420 nan 0.000 0.278 161 P C -0.330 176.768 177.300 -0.337 0.000 1.238 161 P CA -0.233 62.579 63.100 -0.479 0.000 0.794 161 P CB 1.133 32.394 31.700 -0.733 0.000 0.955 162 S N 0.579 116.006 115.700 -0.456 0.000 2.632 162 S HA 0.452 4.916 4.470 -0.011 0.000 0.271 162 S C 0.032 174.563 174.600 -0.114 0.000 1.260 162 S CA -0.238 57.796 58.200 -0.276 0.000 1.010 162 S CB 0.469 63.472 63.200 -0.327 0.000 0.965 162 S HN 0.446 nan 8.310 nan 0.000 0.534 163 T N 2.288 116.832 114.554 -0.018 0.000 2.815 163 T HA 0.470 4.814 4.350 -0.011 0.000 0.289 163 T C -0.297 174.421 174.700 0.030 0.000 1.000 163 T CA -0.321 61.803 62.100 0.040 0.000 0.958 163 T CB 0.231 69.107 68.868 0.014 0.000 0.944 163 T HN 0.397 nan 8.240 nan 0.000 0.442 164 I N 3.372 123.966 120.570 0.040 0.000 2.315 164 I HA 0.430 4.593 4.170 -0.011 0.000 0.291 164 I C 0.503 176.583 176.117 -0.062 0.000 1.006 164 I CA -0.622 60.633 61.300 -0.075 0.000 1.265 164 I CB 1.009 38.840 38.000 -0.282 0.000 1.387 164 I HN 0.308 nan 8.210 nan 0.000 0.475 165 R N 6.446 126.887 120.500 -0.098 0.000 2.360 165 R HA 0.606 4.939 4.340 -0.011 0.000 0.318 165 R C -1.668 174.543 176.300 -0.149 0.000 0.950 165 R CA -0.493 55.546 56.100 -0.102 0.000 0.837 165 R CB 1.370 31.604 30.300 -0.109 0.000 1.165 165 R HN 0.445 nan 8.270 nan 0.000 0.458 166 V N 4.166 124.000 119.914 -0.133 0.000 2.398 166 V HA 0.425 4.539 4.120 -0.011 0.000 0.286 166 V C 0.005 175.949 176.094 -0.250 0.000 1.026 166 V CA -0.624 61.576 62.300 -0.166 0.000 0.868 166 V CB 1.500 33.275 31.823 -0.080 0.000 0.982 166 V HN 0.940 nan 8.190 nan 0.000 0.443 167 T N 1.611 116.004 114.554 -0.269 0.000 2.876 167 T HA 0.679 5.023 4.350 -0.011 0.000 0.289 167 T C -1.239 173.275 174.700 -0.310 0.000 1.014 167 T CA -0.721 61.170 62.100 -0.348 0.000 0.986 167 T CB 1.879 70.595 68.868 -0.253 0.000 1.021 167 T HN 0.495 nan 8.240 nan 0.000 0.458 168 Y N 1.786 121.676 120.300 -0.683 0.000 2.327 168 Y HA 0.518 5.059 4.550 -0.015 0.000 0.325 168 Y C -1.445 174.279 175.900 -0.294 0.000 0.999 168 Y CA -1.377 56.434 58.100 -0.481 0.000 1.195 168 Y CB 1.549 39.605 38.460 -0.672 0.000 1.132 168 Y HN 0.810 nan 8.280 nan 0.000 0.455 169 D N 6.621 126.703 120.400 -0.530 0.000 2.464 169 D HA 0.195 4.828 4.640 -0.011 0.000 0.243 169 D C 0.402 176.458 176.300 -0.408 0.000 1.104 169 D CA -0.225 53.554 54.000 -0.368 0.000 0.883 169 D CB 1.002 41.667 40.800 -0.225 0.000 1.050 169 D HN 0.589 nan 8.370 nan 0.000 0.524 170 L N 2.545 123.559 121.223 -0.348 0.000 2.362 170 L HA -0.014 4.320 4.340 -0.011 0.000 0.219 170 L C 1.183 177.978 176.870 -0.125 0.000 1.134 170 L CA 1.071 55.774 54.840 -0.228 0.000 0.807 170 L CB -0.559 41.447 42.059 -0.089 0.000 0.927 170 L HN 0.383 nan 8.230 nan 0.000 0.447 171 E N -1.030 119.104 120.200 -0.111 0.000 2.444 171 E HA -0.015 4.329 4.350 -0.011 0.000 0.191 171 E C 0.221 176.776 176.600 -0.076 0.000 1.041 171 E CA 0.096 56.454 56.400 -0.070 0.000 0.883 171 E CB 0.093 29.762 29.700 -0.052 0.000 1.024 171 E HN 0.091 nan 8.360 nan 0.000 0.470 172 D N 0.291 120.630 120.400 -0.102 0.000 2.952 172 D HA 0.060 4.693 4.640 -0.011 0.000 0.373 172 D C -0.865 175.384 176.300 -0.084 0.000 1.360 172 D CA -0.251 53.698 54.000 -0.084 0.000 0.788 172 D CB -0.270 40.477 40.800 -0.088 0.000 1.192 172 D HN -0.096 nan 8.370 nan 0.000 0.462 173 D N 1.775 122.128 120.400 -0.077 0.000 2.699 173 D HA -0.232 4.401 4.640 -0.011 0.000 0.239 173 D C -0.666 175.588 176.300 -0.076 0.000 1.136 173 D CA 0.928 54.892 54.000 -0.059 0.000 0.668 173 D CB -1.324 39.456 40.800 -0.034 0.000 1.060 173 D HN 0.424 nan 8.370 nan 0.000 0.429 174 N N -1.779 116.826 118.700 -0.158 0.000 2.756 174 N HA -0.244 4.489 4.740 -0.011 0.000 0.248 174 N C -0.241 175.184 175.510 -0.142 0.000 1.062 174 N CA 0.681 53.590 53.050 -0.235 0.000 0.696 174 N CB -1.343 37.129 38.487 -0.024 0.000 0.946 174 N HN 0.463 nan 8.380 nan 0.000 0.548 175 L N 0.882 122.005 121.223 -0.167 0.000 2.361 175 L HA 0.369 4.702 4.340 -0.011 0.000 0.278 175 L C -0.020 176.860 176.870 0.017 0.000 1.113 175 L CA -0.290 54.521 54.840 -0.049 0.000 0.849 175 L CB 0.533 42.553 42.059 -0.066 0.000 1.155 175 L HN 0.272 nan 8.230 nan 0.000 0.452 176 L N 6.412 127.740 121.223 0.176 0.000 2.272 176 L HA 0.540 4.874 4.340 -0.011 0.000 0.289 176 L C -0.640 176.330 176.870 0.167 0.000 1.032 176 L CA 0.057 55.059 54.840 0.271 0.000 0.810 176 L CB 0.761 43.047 42.059 0.378 0.000 1.205 176 L HN 0.744 nan 8.230 nan 0.000 0.422 177 K N 3.833 124.244 120.400 0.019 0.000 2.422 177 K HA 0.760 5.074 4.320 -0.011 0.000 0.251 177 K C -1.950 174.482 176.600 -0.279 0.000 0.933 177 K CA -0.750 55.473 56.287 -0.107 0.000 0.798 177 K CB 2.100 34.540 32.500 -0.100 0.000 1.238 177 K HN 0.442 nan 8.250 nan 0.000 0.428 178 V N 3.780 123.363 119.914 -0.550 0.000 2.487 178 V HA 0.358 4.472 4.120 -0.011 0.000 0.298 178 V C -0.850 175.007 176.094 -0.395 0.000 1.028 178 V CA -0.767 61.190 62.300 -0.573 0.000 0.860 178 V CB 1.668 32.903 31.823 -0.980 0.000 0.991 178 V HN 0.815 nan 8.190 nan 0.000 0.427 179 Q N 2.558 122.205 119.800 -0.254 0.000 2.306 179 Q HA 0.764 5.098 4.340 -0.011 0.000 0.265 179 Q C -1.353 174.566 176.000 -0.134 0.000 1.022 179 Q CA -0.758 54.944 55.803 -0.169 0.000 0.853 179 Q CB 2.990 31.649 28.738 -0.133 0.000 1.327 179 Q HN 0.556 nan 8.270 nan 0.000 0.449 180 V N 2.506 122.365 119.914 -0.091 0.000 2.407 180 V HA 0.159 4.272 4.120 -0.011 0.000 0.291 180 V C -0.833 175.236 176.094 -0.041 0.000 1.018 180 V CA -0.635 61.634 62.300 -0.052 0.000 0.842 180 V CB 1.580 33.389 31.823 -0.024 0.000 0.996 180 V HN 0.863 nan 8.190 nan 0.000 0.426 181 D N 4.538 124.916 120.400 -0.036 0.000 2.708 181 D HA -0.205 4.429 4.640 -0.011 0.000 0.236 181 D C 0.875 177.150 176.300 -0.042 0.000 1.146 181 D CA 1.224 55.202 54.000 -0.036 0.000 0.662 181 D CB -0.994 39.786 40.800 -0.033 0.000 1.059 181 D HN 0.849 nan 8.370 nan 0.000 0.428 182 N N -2.099 116.569 118.700 -0.054 0.000 2.965 182 N HA -0.205 4.529 4.740 -0.011 0.000 0.232 182 N C -0.209 175.266 175.510 -0.059 0.000 0.913 182 N CA 1.313 54.327 53.050 -0.061 0.000 0.981 182 N CB -0.693 37.762 38.487 -0.053 0.000 1.077 182 N HN 0.513 nan 8.380 nan 0.000 0.589 183 K N 1.268 121.636 120.400 -0.054 0.000 2.185 183 K HA 0.470 4.784 4.320 -0.011 0.000 0.269 183 K C 0.202 176.767 176.600 -0.060 0.000 0.987 183 K CA -0.621 55.638 56.287 -0.047 0.000 0.865 183 K CB 2.136 34.616 32.500 -0.033 0.000 1.090 183 K HN -0.166 nan 8.250 nan 0.000 0.450 184 V N 2.742 122.622 119.914 -0.058 0.000 2.617 184 V HA -0.136 3.978 4.120 -0.011 0.000 0.304 184 V C 1.274 177.335 176.094 -0.055 0.000 1.040 184 V CA -0.001 62.258 62.300 -0.070 0.000 1.149 184 V CB 0.823 32.617 31.823 -0.048 0.000 0.914 184 V HN 1.040 nan 8.190 nan 0.000 0.487 185 c N 5.573 124.114 118.600 -0.099 0.000 2.543 185 c HA 0.469 5.033 4.570 -0.011 0.000 0.289 185 c C 0.426 174.564 174.090 0.080 0.000 1.368 185 c CA 0.462 56.763 56.329 -0.047 0.000 1.778 185 c CB -0.424 42.009 42.510 -0.128 0.000 2.155 185 c HN 0.877 nan 8.230 nan 0.000 0.529 186 F N 1.056 120.991 119.950 -0.025 0.000 2.713 186 F HA 0.650 5.167 4.527 -0.017 0.000 0.311 186 F C -1.163 174.649 175.800 0.019 0.000 1.141 186 F CA -0.899 57.095 58.000 -0.010 0.000 0.939 186 F CB 0.593 39.571 39.000 -0.037 0.000 1.325 186 F HN 0.464 nan 8.300 nan 0.000 0.453 187 Q N 0.631 120.659 119.800 0.381 0.000 2.482 187 Q HA 0.747 5.081 4.340 -0.011 0.000 0.286 187 Q C -1.892 174.288 176.000 0.299 0.000 1.007 187 Q CA -0.885 55.094 55.803 0.293 0.000 0.801 187 Q CB 2.645 31.449 28.738 0.110 0.000 1.455 187 Q HN 1.062 nan 8.270 nan 0.000 0.398 188 T N -0.465 114.244 114.554 0.258 0.000 2.830 188 T HA 0.463 4.806 4.350 -0.011 0.000 0.322 188 T C -1.043 173.724 174.700 0.113 0.000 1.501 188 T CA -0.532 61.675 62.100 0.178 0.000 1.036 188 T CB 1.756 70.754 68.868 0.217 0.000 1.379 188 T HN 0.713 nan 8.240 nan 0.000 0.493 189 R N 1.154 121.689 120.500 0.059 0.000 2.543 189 R HA 0.281 4.615 4.340 -0.011 0.000 0.323 189 R C 1.290 177.592 176.300 0.002 0.000 1.002 189 R CA -0.138 55.980 56.100 0.031 0.000 1.106 189 R CB 0.370 30.678 30.300 0.014 0.000 1.280 189 R HN 0.442 nan 8.270 nan 0.000 0.549 190 K N 0.319 120.706 120.400 -0.023 0.000 2.426 190 K HA 0.110 4.424 4.320 -0.011 0.000 0.193 190 K C 0.095 176.612 176.600 -0.138 0.000 1.028 190 K CA 0.428 56.675 56.287 -0.067 0.000 1.047 190 K CB 0.839 33.298 32.500 -0.069 0.000 0.821 190 K HN -0.103 nan 8.250 nan 0.000 0.513 191 V N 2.438 122.242 119.914 -0.184 0.000 2.328 191 V HA 0.250 4.364 4.120 -0.011 0.000 0.278 191 V C -0.277 175.674 176.094 -0.237 0.000 1.021 191 V CA -0.750 61.342 62.300 -0.348 0.000 0.838 191 V CB 1.184 32.640 31.823 -0.612 0.000 0.999 191 V HN 0.125 nan 8.190 nan 0.000 0.447 192 R N 4.553 124.956 120.500 -0.161 0.000 2.287 192 R HA 0.438 4.771 4.340 -0.011 0.000 0.316 192 R C -1.055 175.273 176.300 0.046 0.000 1.050 192 R CA -0.448 55.680 56.100 0.048 0.000 0.983 192 R CB 0.877 31.226 30.300 0.082 0.000 1.140 192 R HN 0.490 nan 8.270 nan 0.000 0.528 193 F N 4.295 124.343 119.950 0.163 0.000 2.572 193 F HA 0.116 4.636 4.527 -0.012 0.000 0.370 193 F C -0.972 174.962 175.800 0.224 0.000 1.103 193 F CA -1.313 56.778 58.000 0.152 0.000 1.286 193 F CB 0.039 39.062 39.000 0.037 0.000 1.105 193 F HN 0.300 nan 8.300 nan 0.000 0.583 194 P HA 0.144 nan 4.420 nan 0.000 0.278 194 P C -0.502 177.009 177.300 0.353 0.000 1.258 194 P CA -0.537 62.745 63.100 0.303 0.000 0.811 194 P CB 1.330 33.152 31.700 0.204 0.000 1.063 195 S N -0.771 115.070 115.700 0.234 0.000 2.593 195 S HA 0.590 5.054 4.470 -0.011 0.000 0.269 195 S C 0.324 175.010 174.600 0.143 0.000 1.334 195 S CA 0.908 59.228 58.200 0.199 0.000 1.015 195 S CB -0.556 62.711 63.200 0.112 0.000 0.912 195 S HN 0.967 nan 8.310 nan 0.000 0.541 196 G N 1.186 110.047 108.800 0.103 0.000 2.362 196 G HA2 0.217 4.171 3.960 -0.011 0.000 0.288 196 G HA3 0.217 4.171 3.960 -0.011 0.000 0.288 196 G C -0.968 173.889 174.900 -0.072 0.000 1.305 196 G CA -0.230 44.844 45.100 -0.043 0.000 0.910 196 G HN 1.349 nan 8.290 nan 0.000 0.518 197 S N -0.403 115.183 115.700 -0.190 0.000 2.430 197 S HA 0.704 5.167 4.470 -0.011 0.000 0.289 197 S C -0.904 173.524 174.600 -0.287 0.000 1.143 197 S CA -0.493 57.605 58.200 -0.170 0.000 1.067 197 S CB 0.848 63.964 63.200 -0.140 0.000 0.964 197 S HN 0.613 nan 8.310 nan 0.000 0.485 198 Y N 1.779 121.941 120.300 -0.231 0.000 2.387 198 Y HA 0.570 5.113 4.550 -0.011 0.000 0.336 198 Y C 0.706 176.527 175.900 -0.132 0.000 1.067 198 Y CA -1.081 56.836 58.100 -0.304 0.000 1.114 198 Y CB 1.165 39.186 38.460 -0.732 0.000 1.208 198 Y HN 0.498 nan 8.280 nan 0.000 0.458 199 R N 3.490 124.025 120.500 0.058 0.000 2.368 199 R HA 0.556 4.889 4.340 -0.011 0.000 0.302 199 R C -1.154 175.436 176.300 0.483 0.000 1.002 199 R CA -0.663 55.566 56.100 0.214 0.000 0.929 199 R CB 0.896 31.233 30.300 0.062 0.000 1.073 199 R HN 0.706 nan 8.270 nan 0.000 0.464 200 I N 1.015 121.907 120.570 0.536 0.000 2.466 200 I HA 0.655 4.818 4.170 -0.011 0.000 0.289 200 I C 0.397 176.824 176.117 0.517 0.000 1.026 200 I CA -0.388 61.237 61.300 0.541 0.000 1.078 200 I CB 2.354 40.581 38.000 0.378 0.000 1.249 200 I HN 0.724 nan 8.210 nan 0.000 0.429 201 G N 4.016 112.979 108.800 0.271 0.000 2.430 201 G HA2 0.536 4.490 3.960 -0.011 0.000 0.300 201 G HA3 0.536 4.490 3.960 -0.011 0.000 0.300 201 G C -2.246 172.417 174.900 -0.396 0.000 1.330 201 G CA -0.489 44.505 45.100 -0.176 0.000 0.813 201 G HN 0.427 nan 8.290 nan 0.000 0.487 202 V N 0.125 119.668 119.914 -0.618 0.000 2.888 202 V HA 0.907 5.020 4.120 -0.011 0.000 0.309 202 V C -0.443 175.342 176.094 -0.515 0.000 1.114 202 V CA 0.463 62.308 62.300 -0.758 0.000 0.940 202 V CB 2.093 33.210 31.823 -1.177 0.000 1.021 202 V HN 1.775 nan 8.190 nan 0.000 0.426 203 T N 3.082 117.404 114.554 -0.388 0.000 2.896 203 T HA 0.977 5.321 4.350 -0.011 0.000 0.297 203 T C -0.591 173.954 174.700 -0.258 0.000 1.108 203 T CA -0.178 61.835 62.100 -0.145 0.000 1.004 203 T CB 1.893 70.857 68.868 0.160 0.000 1.159 203 T HN 1.986 nan 8.240 nan 0.000 0.499 204 A N 1.558 124.289 122.820 -0.149 0.000 2.612 204 A HA 0.844 5.157 4.320 -0.011 0.000 0.293 204 A C -1.424 176.147 177.584 -0.022 0.000 1.075 204 A CA -1.064 50.838 52.037 -0.225 0.000 0.680 204 A CB 1.856 20.615 19.000 -0.401 0.000 1.279 204 A HN 1.256 nan 8.150 nan 0.000 0.411 205 Q N 0.041 119.855 119.800 0.024 0.000 2.416 205 Q HA 0.534 4.867 4.340 -0.011 0.000 0.281 205 Q C -0.831 175.300 176.000 0.219 0.000 1.067 205 Q CA -0.686 55.183 55.803 0.109 0.000 0.809 205 Q CB 1.528 30.304 28.738 0.064 0.000 1.418 205 Q HN 0.658 nan 8.270 nan 0.000 0.411 206 N N 0.943 119.764 118.700 0.202 0.000 2.250 206 N HA 0.195 4.929 4.740 -0.011 0.000 0.190 206 N C 0.782 176.349 175.510 0.096 0.000 1.116 206 N CA 0.764 53.939 53.050 0.207 0.000 0.881 206 N CB 0.624 39.200 38.487 0.148 0.000 1.006 206 N HN 1.028 nan 8.380 nan 0.000 0.491 207 G N 0.443 109.282 108.800 0.064 0.000 2.641 207 G HA2 -0.045 3.909 3.960 -0.011 0.000 0.254 207 G HA3 -0.045 3.909 3.960 -0.011 0.000 0.254 207 G C 0.360 175.259 174.900 -0.002 0.000 1.315 207 G CA 0.672 45.788 45.100 0.027 0.000 0.907 207 G HN 0.985 nan 8.290 nan 0.000 0.572 208 A N -1.452 121.364 122.820 -0.007 0.000 2.469 208 A HA 0.654 4.968 4.320 -0.011 0.000 0.245 208 A C 0.908 178.476 177.584 -0.027 0.000 1.221 208 A CA 1.081 53.107 52.037 -0.019 0.000 0.946 208 A CB 0.374 19.371 19.000 -0.006 0.000 1.049 208 A HN 1.641 nan 8.150 nan 0.000 0.529 209 V N 2.366 122.265 119.914 -0.025 0.000 2.540 209 V HA 0.005 4.119 4.120 -0.011 0.000 0.297 209 V C 0.536 176.598 176.094 -0.053 0.000 1.024 209 V CA 0.345 62.638 62.300 -0.012 0.000 1.105 209 V CB -0.299 31.539 31.823 0.025 0.000 0.938 209 V HN 0.705 nan 8.190 nan 0.000 0.482 210 N N 3.813 122.512 118.700 -0.003 0.000 2.693 210 N HA -0.215 4.519 4.740 -0.011 0.000 0.249 210 N C 0.551 176.043 175.510 -0.031 0.000 1.119 210 N CA 1.089 54.148 53.050 0.015 0.000 0.717 210 N CB -1.182 37.366 38.487 0.101 0.000 1.071 210 N HN 0.866 nan 8.380 nan 0.000 0.555 211 N N -1.022 117.647 118.700 -0.051 0.000 2.710 211 N HA -0.243 4.491 4.740 -0.011 0.000 0.249 211 N C -0.065 175.376 175.510 -0.114 0.000 1.059 211 N CA 1.467 54.482 53.050 -0.057 0.000 0.720 211 N CB -1.676 36.800 38.487 -0.019 0.000 0.983 211 N HN 0.907 nan 8.380 nan 0.000 0.544 212 N N -0.893 117.647 118.700 -0.265 0.000 2.381 212 N HA 0.324 5.058 4.740 -0.011 0.000 0.241 212 N C 0.394 175.747 175.510 -0.262 0.000 1.279 212 N CA 0.277 53.023 53.050 -0.506 0.000 0.896 212 N CB 0.723 38.428 38.487 -1.302 0.000 1.118 212 N HN 0.148 nan 8.380 nan 0.000 0.438 213 A N 0.364 123.072 122.820 -0.186 0.000 2.749 213 A HA 0.151 4.464 4.320 -0.011 0.000 0.299 213 A C 0.078 177.630 177.584 -0.054 0.000 1.105 213 A CA -0.562 51.431 52.037 -0.073 0.000 0.987 213 A CB -0.765 18.226 19.000 -0.015 0.000 1.180 213 A HN 0.843 nan 8.150 nan 0.000 0.528 214 E N 0.651 120.786 120.200 -0.109 0.000 2.465 214 E HA 0.163 4.507 4.350 -0.011 0.000 0.260 214 E C -0.168 176.338 176.600 -0.156 0.000 0.980 214 E CA 0.274 56.604 56.400 -0.117 0.000 0.927 214 E CB 0.353 29.957 29.700 -0.161 0.000 0.934 214 E HN 0.276 nan 8.360 nan 0.000 0.459 215 S N 4.826 120.416 115.700 -0.184 0.000 2.520 215 S HA 0.338 4.801 4.470 -0.011 0.000 0.324 215 S C -1.201 173.331 174.600 -0.113 0.000 1.069 215 S CA -0.727 57.428 58.200 -0.074 0.000 1.121 215 S CB 0.026 63.227 63.200 0.001 0.000 0.971 215 S HN 0.393 nan 8.310 nan 0.000 0.463 216 F N 3.462 123.481 119.950 0.114 0.000 2.420 216 F HA 0.443 4.963 4.527 -0.012 0.000 0.352 216 F C 0.960 176.835 175.800 0.125 0.000 1.108 216 F CA -0.314 57.766 58.000 0.133 0.000 1.162 216 F CB 1.009 40.051 39.000 0.069 0.000 1.118 216 F HN 0.492 nan 8.300 nan 0.000 0.510 217 E N 3.994 124.400 120.200 0.342 0.000 2.314 217 E HA 0.482 4.825 4.350 -0.011 0.000 0.272 217 E C -1.229 175.564 176.600 0.322 0.000 0.884 217 E CA -0.859 55.710 56.400 0.282 0.000 0.753 217 E CB 2.755 32.617 29.700 0.270 0.000 1.213 217 E HN 0.243 nan 8.360 nan 0.000 0.432 218 I N 2.941 123.706 120.570 0.325 0.000 2.354 218 I HA 0.225 4.388 4.170 -0.011 0.000 0.292 218 I C 0.349 176.748 176.117 0.470 0.000 0.989 218 I CA -0.141 61.377 61.300 0.363 0.000 1.188 218 I CB 0.435 38.599 38.000 0.274 0.000 1.342 218 I HN 0.740 nan 8.210 nan 0.000 0.457 219 F N 3.779 123.817 119.950 0.146 0.000 2.437 219 F HA 0.183 4.706 4.527 -0.007 0.000 0.288 219 F C 1.148 176.970 175.800 0.037 0.000 1.085 219 F CA 0.053 58.098 58.000 0.075 0.000 1.430 219 F CB 0.829 39.871 39.000 0.070 0.000 1.120 219 F HN 0.403 nan 8.300 nan 0.000 0.556 220 K N 0.408 120.959 120.400 0.253 0.000 2.610 220 K HA 0.306 4.620 4.320 -0.011 0.000 0.278 220 K C -1.846 174.773 176.600 0.032 0.000 0.964 220 K CA -0.689 55.655 56.287 0.095 0.000 0.859 220 K CB 2.265 34.838 32.500 0.122 0.000 1.434 220 K HN -0.140 nan 8.250 nan 0.000 0.410 221 M N 3.278 122.798 119.600 -0.133 0.000 2.324 221 M HA 0.346 4.819 4.480 -0.011 0.000 0.288 221 M C -2.020 174.170 176.300 -0.183 0.000 1.097 221 M CA -0.216 54.894 55.300 -0.318 0.000 0.928 221 M CB 2.265 34.372 32.600 -0.821 0.000 1.648 221 M HN 0.777 nan 8.290 nan 0.000 0.460 222 Q N 3.259 122.963 119.800 -0.160 0.000 2.340 222 Q HA 0.529 4.863 4.340 -0.011 0.000 0.268 222 Q C -1.876 174.021 176.000 -0.171 0.000 1.031 222 Q CA -0.504 55.196 55.803 -0.171 0.000 0.804 222 Q CB 3.404 32.056 28.738 -0.142 0.000 1.286 222 Q HN 0.668 nan 8.270 nan 0.000 0.448 223 F N 2.587 122.307 119.950 -0.383 0.000 2.458 223 F HA 0.584 5.105 4.527 -0.010 0.000 0.336 223 F C -1.430 174.112 175.800 -0.431 0.000 1.114 223 F CA -0.610 57.239 58.000 -0.252 0.000 0.987 223 F CB 0.799 39.713 39.000 -0.143 0.000 1.130 223 F HN 0.429 nan 8.300 nan 0.000 0.458 224 F N 3.461 123.245 119.950 -0.278 0.000 2.546 224 F HA 0.398 4.918 4.527 -0.011 0.000 0.320 224 F C 0.039 175.777 175.800 -0.103 0.000 1.076 224 F CA -1.210 56.740 58.000 -0.083 0.000 0.928 224 F CB 1.161 40.102 39.000 -0.099 0.000 1.189 224 F HN 0.334 nan 8.300 nan 0.000 0.465 225 N N 1.379 120.243 118.700 0.273 0.000 2.518 225 N HA 0.433 5.167 4.740 -0.011 0.000 0.266 225 N C 0.441 176.046 175.510 0.158 0.000 1.196 225 N CA 0.902 54.098 53.050 0.243 0.000 0.947 225 N CB 1.089 39.731 38.487 0.259 0.000 1.098 225 N HN 0.947 nan 8.380 nan 0.000 0.450 226 G N -0.730 108.134 108.800 0.107 0.000 2.741 226 G HA2 -0.132 3.821 3.960 -0.011 0.000 0.222 226 G HA3 -0.132 3.821 3.960 -0.011 0.000 0.222 226 G C -0.362 174.499 174.900 -0.065 0.000 1.364 226 G CA -0.083 45.030 45.100 0.021 0.000 0.866 226 G HN 0.912 nan 8.290 nan 0.000 0.555 227 V N 0.000 119.849 119.914 -0.108 0.000 2.409 227 V HA 0.000 4.114 4.120 -0.011 0.000 0.244 227 V CA 0.000 62.198 62.300 -0.171 0.000 1.235 227 V CB 0.000 31.717 31.823 -0.177 0.000 1.184 227 V HN 0.000 nan 8.190 nan 0.000 0.556