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 1zlh_1_A DATA FIRST_RESID 3 DATA SEQUENCE STNTFNYATY HTLDEIYDFM DLLVAEHPQL VSKLQIGRSY EGRPIYVLKF DATA SEQUENCE STGGSNRPAI WIDLGIHSRE WITQATGVWF AKKFTEDYGQ DPSFTAILDS DATA SEQUENCE MDIFLEIVTN PDGFAFTHSQ NRLWRKTRSV TXXSLcVGVD ANRNWDAGFG DATA SEQUENCE KAGASSSPcS ETYHGKYANS EVEVKSIVDF VKDHGNFKAF LSIHSYSQLL DATA SEQUENCE LYPYGYTTQS IPDKTELNQV AKSAVAALKS LYGTSYKYGS IITTIYQASG DATA SEQUENCE GSIDWSYNQG IKYSFTFELR DTGRYGFLLP ASQIIPTAQE TWLGVLTIME DATA SEQUENCE HTV 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.690 174.600 0.151 0.000 1.055 3 S CA 0.000 58.246 58.200 0.077 0.000 1.107 3 S CB 0.000 63.235 63.200 0.058 0.000 0.593 4 T N -1.163 113.484 114.554 0.155 0.000 3.085 4 T HA 0.114 4.473 4.350 0.014 0.000 0.263 4 T C 1.134 176.057 174.700 0.370 0.000 1.127 4 T CA 1.182 63.448 62.100 0.276 0.000 1.103 4 T CB -1.037 67.949 68.868 0.197 0.000 0.921 4 T HN 0.617 nan 8.240 nan 0.000 0.510 5 N N 1.497 120.342 118.700 0.241 0.000 2.188 5 N HA -0.074 4.675 4.740 0.014 0.000 0.184 5 N C 1.743 177.397 175.510 0.241 0.000 1.018 5 N CA 1.577 54.758 53.050 0.218 0.000 0.858 5 N CB -0.112 38.450 38.487 0.125 0.000 0.989 5 N HN 0.644 nan 8.380 nan 0.000 0.426 6 T N -2.117 112.558 114.554 0.203 0.000 3.107 6 T HA 0.077 4.435 4.350 0.014 0.000 0.249 6 T C 0.331 175.120 174.700 0.149 0.000 1.096 6 T CA -0.403 61.788 62.100 0.152 0.000 1.012 6 T CB -0.497 68.426 68.868 0.092 0.000 0.977 6 T HN 0.032 nan 8.240 nan 0.000 0.527 7 F N 3.398 123.366 119.950 0.031 0.000 2.563 7 F HA 0.346 4.883 4.527 0.016 0.000 0.363 7 F C 0.499 176.155 175.800 -0.241 0.000 1.123 7 F CA -0.860 57.031 58.000 -0.182 0.000 1.307 7 F CB 0.433 39.210 39.000 -0.371 0.000 1.115 7 F HN 0.000 nan 8.300 nan 0.000 0.592 8 N N 5.257 123.536 118.700 -0.702 0.000 2.439 8 N HA 0.027 4.776 4.740 0.014 0.000 0.243 8 N C -0.107 175.253 175.510 -0.249 0.000 1.088 8 N CA 0.104 52.956 53.050 -0.331 0.000 0.940 8 N CB -0.071 38.261 38.487 -0.259 0.000 1.180 8 N HN 0.585 nan 8.380 nan 0.000 0.505 9 Y N 1.330 121.742 120.300 0.187 0.000 2.544 9 Y HA 0.170 4.727 4.550 0.012 0.000 0.286 9 Y C 1.816 177.751 175.900 0.058 0.000 1.141 9 Y CA 0.367 58.625 58.100 0.264 0.000 1.299 9 Y CB 0.315 38.991 38.460 0.359 0.000 1.030 9 Y HN 0.645 nan 8.280 nan 0.000 0.543 10 A N -0.699 122.168 122.820 0.078 0.000 2.411 10 A HA 0.269 4.598 4.320 0.014 0.000 0.251 10 A C 0.687 178.142 177.584 -0.216 0.000 1.317 10 A CA 0.437 52.435 52.037 -0.065 0.000 0.904 10 A CB -0.253 18.728 19.000 -0.031 0.000 0.993 10 A HN 0.157 nan 8.150 nan 0.000 0.504 11 T N -1.635 112.726 114.554 -0.322 0.000 2.883 11 T HA 0.546 4.905 4.350 0.014 0.000 0.301 11 T C -1.418 172.877 174.700 -0.675 0.000 1.158 11 T CA -0.448 61.372 62.100 -0.468 0.000 1.007 11 T CB 0.589 69.227 68.868 -0.384 0.000 1.186 11 T HN 0.134 nan 8.240 nan 0.000 0.499 12 Y N 3.110 123.206 120.300 -0.340 0.000 2.346 12 Y HA 0.429 4.986 4.550 0.012 0.000 0.330 12 Y C 1.284 176.857 175.900 -0.545 0.000 1.178 12 Y CA -0.102 57.792 58.100 -0.342 0.000 1.331 12 Y CB 0.532 38.891 38.460 -0.168 0.000 1.253 12 Y HN 0.518 nan 8.280 nan 0.000 0.529 13 H N -0.497 118.578 119.070 0.008 0.000 2.797 13 H HA 0.377 4.941 4.556 0.013 0.000 0.362 13 H C -0.193 175.017 175.328 -0.197 0.000 1.183 13 H CA -0.732 55.272 56.048 -0.073 0.000 1.197 13 H CB 1.714 31.488 29.762 0.019 0.000 1.835 13 H HN 0.624 nan 8.280 nan 0.000 0.567 14 T N -1.662 112.823 114.554 -0.115 0.000 2.874 14 T HA 0.189 4.547 4.350 0.014 0.000 0.281 14 T C 1.640 176.300 174.700 -0.067 0.000 0.994 14 T CA -0.811 61.064 62.100 -0.374 0.000 1.015 14 T CB 0.917 69.517 68.868 -0.447 0.000 1.028 14 T HN 0.527 nan 8.240 nan 0.000 0.523 15 L N 0.220 121.380 121.223 -0.104 0.000 1.990 15 L HA -0.175 4.173 4.340 0.014 0.000 0.213 15 L C 2.060 178.780 176.870 -0.250 0.000 1.072 15 L CA 2.173 56.971 54.840 -0.069 0.000 0.755 15 L CB -0.606 41.362 42.059 -0.151 0.000 0.889 15 L HN 0.700 nan 8.230 nan 0.000 0.432 16 D N -0.185 120.111 120.400 -0.172 0.000 2.144 16 D HA -0.205 4.443 4.640 0.014 0.000 0.199 16 D C 2.136 178.463 176.300 0.044 0.000 0.984 16 D CA 1.381 55.347 54.000 -0.056 0.000 0.834 16 D CB -0.062 40.721 40.800 -0.027 0.000 0.955 16 D HN 0.501 nan 8.370 nan 0.000 0.465 17 E N -0.014 120.201 120.200 0.026 0.000 2.110 17 E HA -0.094 4.264 4.350 0.014 0.000 0.193 17 E C 2.281 178.972 176.600 0.151 0.000 0.988 17 E CA 0.431 56.872 56.400 0.068 0.000 0.804 17 E CB 0.019 29.722 29.700 0.004 0.000 0.745 17 E HN 0.316 nan 8.360 nan 0.000 0.458 18 I N 0.248 120.912 120.570 0.157 0.000 2.252 18 I HA -0.257 3.921 4.170 0.014 0.000 0.245 18 I C 1.997 178.346 176.117 0.387 0.000 1.102 18 I CA 0.870 62.301 61.300 0.219 0.000 1.385 18 I CB -0.207 37.903 38.000 0.182 0.000 1.064 18 I HN 0.141 nan 8.210 nan 0.000 0.414 19 Y N 1.174 121.569 120.300 0.158 0.000 2.242 19 Y HA -0.228 4.331 4.550 0.014 0.000 0.291 19 Y C 2.398 178.326 175.900 0.047 0.000 1.137 19 Y CA 0.757 58.934 58.100 0.129 0.000 1.181 19 Y CB -1.006 37.571 38.460 0.194 0.000 0.989 19 Y HN 0.241 nan 8.280 nan 0.000 0.527 20 D N -0.672 119.867 120.400 0.231 0.000 2.144 20 D HA -0.189 4.460 4.640 0.014 0.000 0.199 20 D C 2.127 178.474 176.300 0.078 0.000 0.984 20 D CA 0.947 55.018 54.000 0.119 0.000 0.834 20 D CB -0.836 40.033 40.800 0.115 0.000 0.955 20 D HN 0.330 nan 8.370 nan 0.000 0.465 21 F N 1.051 120.980 119.950 -0.035 0.000 2.126 21 F HA -0.195 4.336 4.527 0.006 0.000 0.299 21 F C 2.248 177.960 175.800 -0.148 0.000 1.096 21 F CA 1.299 59.192 58.000 -0.178 0.000 1.255 21 F CB -0.212 38.518 39.000 -0.449 0.000 0.997 21 F HN -0.159 nan 8.300 nan 0.000 0.479 22 M N 0.249 119.756 119.600 -0.154 0.000 2.080 22 M HA -0.240 4.249 4.480 0.014 0.000 0.260 22 M C 1.774 177.873 176.300 -0.335 0.000 1.068 22 M CA 1.955 57.082 55.300 -0.288 0.000 1.109 22 M CB -0.632 31.868 32.600 -0.167 0.000 1.342 22 M HN 0.093 nan 8.290 nan 0.000 0.405 23 D N 0.438 120.692 120.400 -0.243 0.000 2.144 23 D HA -0.102 4.547 4.640 0.014 0.000 0.200 23 D C 2.033 178.214 176.300 -0.199 0.000 0.978 23 D CA 1.041 54.916 54.000 -0.209 0.000 0.833 23 D CB -0.260 40.455 40.800 -0.142 0.000 0.961 23 D HN 0.323 nan 8.370 nan 0.000 0.470 24 L N 0.222 121.318 121.223 -0.212 0.000 2.056 24 L HA -0.153 4.196 4.340 0.014 0.000 0.207 24 L C 2.340 179.073 176.870 -0.228 0.000 1.078 24 L CA 0.660 55.387 54.840 -0.188 0.000 0.749 24 L CB -0.116 41.855 42.059 -0.147 0.000 0.901 24 L HN 0.065 nan 8.230 nan 0.000 0.433 25 L N -0.884 120.104 121.223 -0.391 0.000 2.083 25 L HA -0.177 4.171 4.340 0.014 0.000 0.209 25 L C 2.267 179.082 176.870 -0.090 0.000 1.083 25 L CA 1.429 56.098 54.840 -0.284 0.000 0.752 25 L CB -0.251 41.452 42.059 -0.593 0.000 0.899 25 L HN -0.040 nan 8.230 nan 0.000 0.433 26 V N -0.461 119.338 119.914 -0.192 0.000 2.358 26 V HA -0.234 3.894 4.120 0.014 0.000 0.246 26 V C 2.703 178.726 176.094 -0.118 0.000 1.047 26 V CA 1.467 63.672 62.300 -0.158 0.000 1.035 26 V CB -1.102 30.601 31.823 -0.200 0.000 0.658 26 V HN 0.561 nan 8.190 nan 0.000 0.452 27 A N -0.272 122.469 122.820 -0.131 0.000 1.933 27 A HA -0.243 4.086 4.320 0.014 0.000 0.218 27 A C 2.134 179.632 177.584 -0.145 0.000 1.175 27 A CA 1.930 53.895 52.037 -0.119 0.000 0.628 27 A CB -0.398 18.537 19.000 -0.108 0.000 0.814 27 A HN 0.644 nan 8.150 nan 0.000 0.444 28 E N -1.447 118.638 120.200 -0.192 0.000 2.230 28 E HA -0.055 4.303 4.350 0.014 0.000 0.192 28 E C -0.166 176.060 176.600 -0.623 0.000 0.987 28 E CA 0.803 56.963 56.400 -0.399 0.000 0.841 28 E CB 0.025 29.430 29.700 -0.491 0.000 0.783 28 E HN 0.859 nan 8.360 nan 0.000 0.481 29 H N -0.877 118.142 119.070 -0.085 0.000 2.616 29 H HA 0.120 4.684 4.556 0.013 0.000 0.229 29 H C -2.009 173.261 175.328 -0.095 0.000 1.418 29 H CA -1.424 54.583 56.048 -0.069 0.000 1.248 29 H CB 0.536 30.268 29.762 -0.050 0.000 1.822 29 H HN 0.070 nan 8.280 nan 0.000 0.522 30 P HA -0.150 nan 4.420 nan 0.000 0.223 30 P C 0.979 178.248 177.300 -0.052 0.000 1.151 30 P CA 0.955 64.022 63.100 -0.056 0.000 0.787 30 P CB 0.634 32.297 31.700 -0.062 0.000 0.788 31 Q N -1.115 118.665 119.800 -0.033 0.000 2.432 31 Q HA 0.051 4.399 4.340 0.014 0.000 0.205 31 Q C 1.827 177.782 176.000 -0.076 0.000 0.945 31 Q CA 0.587 56.364 55.803 -0.043 0.000 0.924 31 Q CB -0.349 28.375 28.738 -0.022 0.000 1.016 31 Q HN 0.295 nan 8.270 nan 0.000 0.503 32 L N -0.850 120.331 121.223 -0.071 0.000 2.547 32 L HA 0.234 4.582 4.340 0.014 0.000 0.218 32 L C 0.199 176.962 176.870 -0.179 0.000 1.048 32 L CA 0.310 55.077 54.840 -0.122 0.000 0.859 32 L CB 1.079 43.096 42.059 -0.069 0.000 1.128 32 L HN -0.061 nan 8.230 nan 0.000 0.483 33 V N -0.072 119.714 119.914 -0.214 0.000 2.735 33 V HA 0.857 4.986 4.120 0.014 0.000 0.310 33 V C -0.905 175.003 176.094 -0.311 0.000 1.061 33 V CA 0.273 62.313 62.300 -0.433 0.000 0.913 33 V CB 1.907 33.321 31.823 -0.681 0.000 1.005 33 V HN 0.350 nan 8.190 nan 0.000 0.428 34 S N 4.182 119.686 115.700 -0.328 0.000 2.569 34 S HA 0.657 5.135 4.470 0.014 0.000 0.280 34 S C -0.964 173.511 174.600 -0.208 0.000 1.111 34 S CA -0.909 57.165 58.200 -0.209 0.000 0.887 34 S CB 1.946 65.076 63.200 -0.117 0.000 1.095 34 S HN 1.087 nan 8.310 nan 0.000 0.476 35 K N 1.964 122.261 120.400 -0.171 0.000 2.240 35 K HA 0.581 4.910 4.320 0.014 0.000 0.271 35 K C -1.347 175.217 176.600 -0.061 0.000 1.018 35 K CA -0.699 55.484 56.287 -0.174 0.000 0.874 35 K CB 0.506 32.823 32.500 -0.306 0.000 1.098 35 K HN 0.721 nan 8.250 nan 0.000 0.458 36 L N 3.624 124.859 121.223 0.021 0.000 2.334 36 L HA 0.386 4.734 4.340 0.014 0.000 0.276 36 L C -0.247 176.728 176.870 0.176 0.000 1.014 36 L CA -0.946 53.955 54.840 0.102 0.000 0.815 36 L CB 1.809 43.941 42.059 0.121 0.000 1.268 36 L HN 0.633 nan 8.230 nan 0.000 0.428 37 Q N 2.865 122.780 119.800 0.191 0.000 2.331 37 Q HA 0.305 4.653 4.340 0.014 0.000 0.257 37 Q C 0.549 176.592 176.000 0.073 0.000 0.957 37 Q CA -0.363 55.529 55.803 0.147 0.000 0.923 37 Q CB 1.320 30.131 28.738 0.122 0.000 1.212 37 Q HN 0.777 nan 8.270 nan 0.000 0.443 38 I N 0.569 121.154 120.570 0.025 0.000 3.728 38 I HA 0.516 4.695 4.170 0.014 0.000 0.307 38 I C 0.638 176.781 176.117 0.044 0.000 1.276 38 I CA 0.184 61.509 61.300 0.042 0.000 1.285 38 I CB 0.450 38.446 38.000 -0.007 0.000 1.038 38 I HN 0.571 nan 8.210 nan 0.000 0.445 39 G N 1.015 109.815 108.800 -0.000 0.000 2.317 39 G HA2 0.384 4.353 3.960 0.014 0.000 0.293 39 G HA3 0.384 4.353 3.960 0.014 0.000 0.293 39 G C -1.785 173.087 174.900 -0.046 0.000 1.287 39 G CA -1.029 44.066 45.100 -0.008 0.000 0.850 39 G HN 0.204 nan 8.290 nan 0.000 0.515 40 R N 0.070 120.552 120.500 -0.031 0.000 2.575 40 R HA 0.627 4.976 4.340 0.014 0.000 0.293 40 R C 0.805 177.101 176.300 -0.008 0.000 0.983 40 R CA -0.003 56.076 56.100 -0.036 0.000 0.887 40 R CB 1.692 31.972 30.300 -0.034 0.000 1.184 40 R HN 1.024 nan 8.270 nan 0.000 0.445 41 S N 2.688 118.396 115.700 0.013 0.000 2.606 41 S HA -0.082 4.397 4.470 0.014 0.000 0.257 41 S C 1.121 175.764 174.600 0.072 0.000 1.327 41 S CA -0.293 57.945 58.200 0.063 0.000 0.984 41 S CB 0.353 63.609 63.200 0.094 0.000 0.941 41 S HN 0.718 nan 8.310 nan 0.000 0.576 42 Y N 1.117 121.423 120.300 0.009 0.000 2.151 42 Y HA -0.132 4.421 4.550 0.004 0.000 0.284 42 Y C 2.085 177.989 175.900 0.006 0.000 1.166 42 Y CA 2.286 60.389 58.100 0.005 0.000 1.163 42 Y CB -0.267 38.197 38.460 0.006 0.000 0.974 42 Y HN 0.820 nan 8.280 nan 0.000 0.511 43 E N -0.792 119.470 120.200 0.103 0.000 2.437 43 E HA 0.177 4.536 4.350 0.014 0.000 0.189 43 E C 1.103 177.696 176.600 -0.011 0.000 1.054 43 E CA 0.425 56.845 56.400 0.033 0.000 0.874 43 E CB -0.047 29.719 29.700 0.110 0.000 1.011 43 E HN 0.624 nan 8.360 nan 0.000 0.474 44 G N 2.218 111.000 108.800 -0.030 0.000 2.132 44 G HA2 -0.297 3.671 3.960 0.014 0.000 0.234 44 G HA3 -0.297 3.671 3.960 0.014 0.000 0.234 44 G C 0.043 174.947 174.900 0.007 0.000 0.989 44 G CA -0.292 44.792 45.100 -0.026 0.000 0.676 44 G HN 0.156 nan 8.290 nan 0.000 0.522 45 R N 0.993 121.511 120.500 0.030 0.000 2.404 45 R HA 0.452 4.801 4.340 0.014 0.000 0.291 45 R C -2.252 174.041 176.300 -0.011 0.000 1.025 45 R CA -1.751 54.382 56.100 0.054 0.000 0.991 45 R CB 1.199 31.563 30.300 0.107 0.000 1.053 45 R HN 0.138 nan 8.270 nan 0.000 0.479 46 P HA 0.043 nan 4.420 nan 0.000 0.268 46 P C -0.503 176.497 177.300 -0.499 0.000 1.205 46 P CA 0.357 63.218 63.100 -0.398 0.000 0.771 46 P CB 0.650 31.931 31.700 -0.700 0.000 0.858 47 I N 3.650 123.959 120.570 -0.435 0.000 2.339 47 I HA 0.277 4.455 4.170 0.014 0.000 0.290 47 I C -0.250 175.685 176.117 -0.304 0.000 0.994 47 I CA -0.752 60.404 61.300 -0.240 0.000 1.191 47 I CB 0.613 38.581 38.000 -0.053 0.000 1.343 47 I HN 0.242 nan 8.210 nan 0.000 0.458 48 Y N 5.139 125.397 120.300 -0.069 0.000 2.393 48 Y HA 0.598 5.188 4.550 0.067 0.000 0.341 48 Y C -0.058 175.810 175.900 -0.054 0.000 0.988 48 Y CA -1.071 56.951 58.100 -0.130 0.000 1.078 48 Y CB 1.983 40.253 38.460 -0.317 0.000 1.203 48 Y HN 0.149 nan 8.280 nan 0.000 0.453 49 V N 4.786 124.775 119.914 0.126 0.000 2.604 49 V HA 0.437 4.566 4.120 0.014 0.000 0.305 49 V C -0.412 175.706 176.094 0.040 0.000 1.043 49 V CA -1.070 61.267 62.300 0.063 0.000 0.888 49 V CB 2.049 33.887 31.823 0.024 0.000 0.995 49 V HN 0.558 nan 8.190 nan 0.000 0.429 50 L N 4.239 125.480 121.223 0.029 0.000 2.275 50 L HA 0.524 4.872 4.340 0.014 0.000 0.288 50 L C 0.165 176.949 176.870 -0.145 0.000 1.046 50 L CA -0.291 54.477 54.840 -0.119 0.000 0.805 50 L CB 1.095 43.065 42.059 -0.148 0.000 1.193 50 L HN 0.575 nan 8.230 nan 0.000 0.426 51 K N 3.647 123.870 120.400 -0.295 0.000 2.234 51 K HA 0.424 4.753 4.320 0.014 0.000 0.277 51 K C -1.347 174.918 176.600 -0.559 0.000 1.038 51 K CA -0.454 55.568 56.287 -0.443 0.000 0.888 51 K CB 0.651 32.976 32.500 -0.291 0.000 1.091 51 K HN 0.241 nan 8.250 nan 0.000 0.467 52 F N 2.382 122.139 119.950 -0.321 0.000 2.404 52 F HA 0.356 4.889 4.527 0.010 0.000 0.354 52 F C 0.401 176.012 175.800 -0.315 0.000 1.122 52 F CA -0.345 57.509 58.000 -0.244 0.000 1.080 52 F CB 1.929 40.832 39.000 -0.162 0.000 1.131 52 F HN 0.394 nan 8.300 nan 0.000 0.471 53 S N 0.687 116.292 115.700 -0.158 0.000 2.537 53 S HA 0.401 4.879 4.470 0.014 0.000 0.271 53 S C 0.156 174.633 174.600 -0.205 0.000 1.148 53 S CA -0.364 57.730 58.200 -0.178 0.000 0.868 53 S CB 1.277 64.392 63.200 -0.142 0.000 1.115 53 S HN 0.708 nan 8.310 nan 0.000 0.461 54 T N 0.661 115.090 114.554 -0.209 0.000 3.145 54 T HA 0.617 4.976 4.350 0.014 0.000 0.255 54 T C 1.162 175.805 174.700 -0.096 0.000 1.039 54 T CA 0.699 62.686 62.100 -0.189 0.000 0.928 54 T CB -0.269 68.473 68.868 -0.210 0.000 1.029 54 T HN 1.721 nan 8.240 nan 0.000 0.554 55 G N 0.233 108.987 108.800 -0.075 0.000 2.395 55 G HA2 0.408 4.376 3.960 0.014 0.000 0.201 55 G HA3 0.408 4.376 3.960 0.014 0.000 0.201 55 G C 0.250 175.135 174.900 -0.024 0.000 1.206 55 G CA -0.115 44.961 45.100 -0.040 0.000 1.210 55 G HN 1.786 nan 8.290 nan 0.000 0.557 56 G N -1.412 107.379 108.800 -0.016 0.000 2.741 56 G HA2 0.383 4.352 3.960 0.014 0.000 0.222 56 G HA3 0.383 4.352 3.960 0.014 0.000 0.222 56 G C 0.157 175.054 174.900 -0.004 0.000 1.364 56 G CA 1.096 46.190 45.100 -0.010 0.000 0.866 56 G HN 2.374 nan 8.290 nan 0.000 0.555 57 S N -0.516 115.180 115.700 -0.006 0.000 2.594 57 S HA 0.536 5.014 4.470 0.014 0.000 0.296 57 S C 0.479 175.069 174.600 -0.016 0.000 1.124 57 S CA 0.934 59.127 58.200 -0.011 0.000 1.011 57 S CB 1.042 64.233 63.200 -0.014 0.000 1.016 57 S HN 2.376 nan 8.310 nan 0.000 0.485 58 N N 2.640 121.320 118.700 -0.034 0.000 2.721 58 N HA -0.185 4.564 4.740 0.014 0.000 0.249 58 N C -0.551 174.958 175.510 -0.002 0.000 1.072 58 N CA 0.765 53.779 53.050 -0.059 0.000 0.710 58 N CB -1.161 37.288 38.487 -0.063 0.000 0.993 58 N HN 0.748 nan 8.380 nan 0.000 0.547 59 R N 0.520 121.040 120.500 0.034 0.000 2.537 59 R HA 0.158 4.507 4.340 0.014 0.000 0.280 59 R C -1.917 174.433 176.300 0.083 0.000 1.058 59 R CA -1.008 55.120 56.100 0.046 0.000 1.057 59 R CB 0.253 30.574 30.300 0.034 0.000 0.973 59 R HN 0.248 nan 8.270 nan 0.000 0.438 60 P HA -0.035 nan 4.420 nan 0.000 0.264 60 P C -1.203 176.127 177.300 0.051 0.000 1.183 60 P CA 0.252 63.394 63.100 0.070 0.000 0.763 60 P CB 0.831 32.572 31.700 0.068 0.000 0.807 61 A N 3.821 126.620 122.820 -0.035 0.000 2.356 61 A HA 0.733 5.062 4.320 0.014 0.000 0.323 61 A C -0.505 177.164 177.584 0.142 0.000 1.119 61 A CA -0.842 51.114 52.037 -0.135 0.000 0.790 61 A CB 0.830 19.258 19.000 -0.955 0.000 1.273 61 A HN 0.451 nan 8.150 nan 0.000 0.452 62 I N 1.875 122.654 120.570 0.348 0.000 2.389 62 I HA 0.262 4.440 4.170 0.014 0.000 0.288 62 I C -0.537 176.026 176.117 0.744 0.000 0.999 62 I CA -0.243 61.361 61.300 0.506 0.000 1.129 62 I CB 1.359 39.529 38.000 0.284 0.000 1.288 62 I HN 0.768 nan 8.210 nan 0.000 0.444 63 W N 8.523 130.174 121.300 0.585 0.000 2.417 63 W HA 0.657 5.276 4.660 -0.068 0.000 0.317 63 W C -1.656 174.912 176.519 0.081 0.000 1.121 63 W CA -0.683 56.836 57.345 0.289 0.000 1.208 63 W CB 1.225 30.537 29.460 -0.248 0.000 1.253 63 W HN 0.316 nan 8.180 nan 0.000 0.533 64 I N 6.765 126.939 120.570 -0.660 0.000 2.468 64 I HA 0.126 4.304 4.170 0.014 0.000 0.285 64 I C -0.458 175.275 176.117 -0.639 0.000 1.039 64 I CA -0.592 60.484 61.300 -0.374 0.000 1.074 64 I CB 1.861 39.880 38.000 0.031 0.000 1.228 64 I HN 0.302 nan 8.210 nan 0.000 0.436 65 D N 7.450 127.678 120.400 -0.286 0.000 2.256 65 D HA 0.672 5.320 4.640 0.014 0.000 0.246 65 D C -1.074 175.254 176.300 0.047 0.000 1.042 65 D CA -0.507 53.468 54.000 -0.042 0.000 0.841 65 D CB 2.871 43.892 40.800 0.368 0.000 1.223 65 D HN 0.204 nan 8.370 nan 0.000 0.470 66 L N 0.125 121.354 121.223 0.010 0.000 2.333 66 L HA 0.585 4.933 4.340 0.014 0.000 0.263 66 L C 1.206 178.055 176.870 -0.035 0.000 1.014 66 L CA -0.539 54.290 54.840 -0.018 0.000 0.820 66 L CB 1.997 44.026 42.059 -0.050 0.000 1.352 66 L HN 0.785 nan 8.230 nan 0.000 0.421 67 G N 0.814 109.580 108.800 -0.057 0.000 2.179 67 G HA2 -0.301 3.667 3.960 0.014 0.000 0.257 67 G HA3 -0.301 3.667 3.960 0.014 0.000 0.257 67 G C 0.837 175.739 174.900 0.004 0.000 1.010 67 G CA 0.754 45.831 45.100 -0.038 0.000 0.736 67 G HN 0.720 nan 8.290 nan 0.000 0.513 68 I N -0.591 119.944 120.570 -0.059 0.000 2.361 68 I HA -0.012 4.166 4.170 0.014 0.000 0.251 68 I C 1.145 177.268 176.117 0.009 0.000 1.133 68 I CA 0.997 62.282 61.300 -0.024 0.000 1.413 68 I CB 0.095 38.068 38.000 -0.045 0.000 1.073 68 I HN 0.453 nan 8.210 nan 0.000 0.424 69 H N -0.449 118.653 119.070 0.054 0.000 2.581 69 H HA 0.159 4.727 4.556 0.020 0.000 0.308 69 H C 1.430 176.832 175.328 0.124 0.000 1.040 69 H CA -0.109 55.989 56.048 0.084 0.000 1.231 69 H CB 1.141 30.960 29.762 0.094 0.000 1.396 69 H HN 0.160 nan 8.280 nan 0.000 0.467 70 S N 3.624 119.517 115.700 0.321 0.000 2.382 70 S HA -0.257 4.222 4.470 0.014 0.000 0.228 70 S C 1.959 176.852 174.600 0.487 0.000 1.027 70 S CA 1.040 59.501 58.200 0.436 0.000 0.991 70 S CB -0.118 63.404 63.200 0.536 0.000 0.823 70 S HN 0.736 nan 8.310 nan 0.000 0.469 71 R N 1.820 122.456 120.500 0.227 0.000 2.285 71 R HA 0.091 4.439 4.340 0.014 0.000 0.213 71 R C 0.192 176.530 176.300 0.063 0.000 1.068 71 R CA 0.923 57.030 56.100 0.011 0.000 1.004 71 R CB -0.620 29.504 30.300 -0.293 0.000 0.873 71 R HN 0.441 nan 8.270 nan 0.000 0.467 72 E N 1.039 121.389 120.200 0.251 0.000 2.346 72 E HA -0.034 4.325 4.350 0.014 0.000 0.317 72 E C -0.239 176.629 176.600 0.446 0.000 1.404 72 E CA -0.498 56.125 56.400 0.373 0.000 1.534 72 E CB -0.035 29.886 29.700 0.367 0.000 1.309 72 E HN 0.355 nan 8.360 nan 0.000 0.499 73 W N 0.480 121.879 121.300 0.165 0.000 2.364 73 W HA -0.159 4.509 4.660 0.014 0.000 0.281 73 W C 1.802 178.483 176.519 0.269 0.000 1.219 73 W CA 0.128 57.553 57.345 0.133 0.000 1.220 73 W CB -0.439 28.852 29.460 -0.282 0.000 1.127 73 W HN 0.423 nan 8.180 nan 0.000 0.556 74 I N 1.108 121.982 120.570 0.507 0.000 2.423 74 I HA -0.283 3.896 4.170 0.014 0.000 0.254 74 I C 2.521 178.780 176.117 0.235 0.000 1.151 74 I CA 2.379 63.928 61.300 0.415 0.000 1.421 74 I CB -0.868 37.323 38.000 0.318 0.000 1.079 74 I HN 0.023 nan 8.210 nan 0.000 0.431 75 T N -2.233 112.446 114.554 0.207 0.000 2.770 75 T HA -0.171 4.187 4.350 0.014 0.000 0.263 75 T C 1.820 176.515 174.700 -0.008 0.000 1.039 75 T CA 1.251 63.395 62.100 0.075 0.000 1.142 75 T CB -0.558 68.360 68.868 0.083 0.000 0.868 75 T HN 0.354 nan 8.240 nan 0.000 0.435 76 Q N 1.692 121.495 119.800 0.004 0.000 2.084 76 Q HA 0.225 4.574 4.340 0.014 0.000 0.202 76 Q C 2.705 178.689 176.000 -0.026 0.000 0.978 76 Q CA 1.716 57.454 55.803 -0.109 0.000 0.844 76 Q CB -0.832 27.683 28.738 -0.371 0.000 0.898 76 Q HN 0.732 nan 8.270 nan 0.000 0.426 77 A N -0.019 122.859 122.820 0.096 0.000 1.902 77 A HA -0.199 4.129 4.320 0.014 0.000 0.217 77 A C 2.248 179.840 177.584 0.015 0.000 1.181 77 A CA 1.927 54.024 52.037 0.100 0.000 0.623 77 A CB -0.960 18.124 19.000 0.141 0.000 0.818 77 A HN 0.373 nan 8.150 nan 0.000 0.443 78 T N -0.329 114.176 114.554 -0.082 0.000 2.821 78 T HA -0.018 4.341 4.350 0.014 0.000 0.267 78 T C 1.939 176.374 174.700 -0.442 0.000 1.046 78 T CA 1.336 63.263 62.100 -0.287 0.000 1.139 78 T CB -0.528 68.094 68.868 -0.411 0.000 0.871 78 T HN 0.595 nan 8.240 nan 0.000 0.454 79 G N 1.024 109.637 108.800 -0.312 0.000 2.418 79 G HA2 -0.173 3.796 3.960 0.014 0.000 0.217 79 G HA3 -0.173 3.796 3.960 0.014 0.000 0.217 79 G C 1.686 176.543 174.900 -0.073 0.000 1.158 79 G CA 0.848 45.826 45.100 -0.203 0.000 0.771 79 G HN 0.434 nan 8.290 nan 0.000 0.545 80 V N -0.596 119.269 119.914 -0.081 0.000 2.343 80 V HA -0.149 3.980 4.120 0.014 0.000 0.247 80 V C 2.246 178.314 176.094 -0.043 0.000 1.051 80 V CA 1.822 63.993 62.300 -0.214 0.000 1.036 80 V CB -0.580 31.005 31.823 -0.398 0.000 0.654 80 V HN 0.624 nan 8.190 nan 0.000 0.451 81 W N -0.054 121.190 121.300 -0.094 0.000 2.358 81 W HA -0.176 4.490 4.660 0.010 0.000 0.303 81 W C 2.245 178.658 176.519 -0.176 0.000 1.208 81 W CA 1.416 58.695 57.345 -0.109 0.000 1.274 81 W CB -0.305 29.099 29.460 -0.093 0.000 1.138 81 W HN 0.203 nan 8.180 nan 0.000 0.515 82 F N 0.754 120.594 119.950 -0.183 0.000 2.095 82 F HA -0.212 4.321 4.527 0.010 0.000 0.298 82 F C 2.557 177.595 175.800 -1.270 0.000 1.104 82 F CA 1.550 59.112 58.000 -0.729 0.000 1.232 82 F CB -1.739 36.932 39.000 -0.548 0.000 0.987 82 F HN 0.000 nan 8.300 nan 0.000 0.475 83 A N -0.264 122.291 122.820 -0.441 0.000 1.883 83 A HA -0.286 4.043 4.320 0.014 0.000 0.217 83 A C 2.249 179.717 177.584 -0.193 0.000 1.186 83 A CA 2.299 54.227 52.037 -0.181 0.000 0.624 83 A CB -0.739 18.479 19.000 0.364 0.000 0.822 83 A HN 0.253 nan 8.150 nan 0.000 0.444 84 K N 0.153 120.449 120.400 -0.174 0.000 2.057 84 K HA -0.145 4.183 4.320 0.014 0.000 0.206 84 K C 1.978 178.232 176.600 -0.578 0.000 1.050 84 K CA 2.021 58.141 56.287 -0.279 0.000 0.935 84 K CB -0.273 32.036 32.500 -0.318 0.000 0.715 84 K HN 0.278 nan 8.250 nan 0.000 0.439 85 K N -0.149 119.673 120.400 -0.963 0.000 2.063 85 K HA -0.106 4.223 4.320 0.014 0.000 0.208 85 K C 1.793 177.935 176.600 -0.764 0.000 1.048 85 K CA 1.569 57.169 56.287 -1.145 0.000 0.928 85 K CB -0.508 30.964 32.500 -1.714 0.000 0.713 85 K HN 0.117 nan 8.250 nan 0.000 0.442 86 F N 0.894 120.426 119.950 -0.698 0.000 2.134 86 F HA -0.140 4.392 4.527 0.007 0.000 0.299 86 F C 2.482 178.241 175.800 -0.069 0.000 1.097 86 F CA 1.719 59.474 58.000 -0.408 0.000 1.264 86 F CB -1.697 36.939 39.000 -0.607 0.000 1.001 86 F HN 0.293 nan 8.300 nan 0.000 0.479 87 T N -2.833 111.718 114.554 -0.006 0.000 2.995 87 T HA -0.076 4.283 4.350 0.014 0.000 0.269 87 T C 1.667 176.324 174.700 -0.071 0.000 1.091 87 T CA 0.998 63.026 62.100 -0.121 0.000 1.128 87 T CB -0.115 68.357 68.868 -0.661 0.000 0.891 87 T HN 0.094 nan 8.240 nan 0.000 0.492 88 E N 1.464 121.574 120.200 -0.150 0.000 2.076 88 E HA -0.014 4.344 4.350 0.014 0.000 0.190 88 E C 1.542 178.102 176.600 -0.066 0.000 0.979 88 E CA 1.035 57.355 56.400 -0.135 0.000 0.807 88 E CB -0.208 29.326 29.700 -0.277 0.000 0.761 88 E HN 0.542 nan 8.360 nan 0.000 0.454 89 D N -0.797 119.562 120.400 -0.070 0.000 2.346 89 D HA -0.046 4.603 4.640 0.014 0.000 0.206 89 D C 0.200 176.665 176.300 0.274 0.000 1.001 89 D CA 0.005 54.020 54.000 0.026 0.000 0.871 89 D CB -0.106 40.603 40.800 -0.152 0.000 0.943 89 D HN 0.079 nan 8.370 nan 0.000 0.518 90 Y N 0.914 121.394 120.300 0.300 0.000 2.632 90 Y HA 0.295 4.855 4.550 0.017 0.000 0.329 90 Y C 1.559 177.511 175.900 0.087 0.000 1.174 90 Y CA 1.067 59.281 58.100 0.190 0.000 1.469 90 Y CB 0.390 38.907 38.460 0.095 0.000 1.242 90 Y HN 0.194 nan 8.280 nan 0.000 0.540 91 G N 4.099 112.388 108.800 -0.853 0.000 2.195 91 G HA2 -0.249 3.719 3.960 0.014 0.000 0.246 91 G HA3 -0.249 3.719 3.960 0.014 0.000 0.246 91 G C 0.749 175.518 174.900 -0.219 0.000 0.984 91 G CA 0.552 45.328 45.100 -0.540 0.000 0.633 91 G HN 0.550 nan 8.290 nan 0.000 0.525 92 Q N -0.162 119.565 119.800 -0.121 0.000 2.642 92 Q HA 0.151 4.500 4.340 0.014 0.000 0.202 92 Q C 0.426 176.418 176.000 -0.013 0.000 0.845 92 Q CA 0.298 56.073 55.803 -0.046 0.000 0.873 92 Q CB -0.222 28.506 28.738 -0.017 0.000 1.190 92 Q HN 0.453 nan 8.270 nan 0.000 0.642 93 D N 2.895 123.323 120.400 0.046 0.000 2.346 93 D HA 0.051 4.699 4.640 0.014 0.000 0.260 93 D C -1.781 174.562 176.300 0.071 0.000 1.252 93 D CA -1.567 52.490 54.000 0.094 0.000 0.895 93 D CB 1.587 42.508 40.800 0.200 0.000 1.097 93 D HN -0.104 nan 8.370 nan 0.000 0.489 94 P HA -0.135 nan 4.420 nan 0.000 0.216 94 P C 1.468 178.777 177.300 0.014 0.000 1.150 94 P CA 0.788 63.886 63.100 -0.003 0.000 0.837 94 P CB 0.264 31.959 31.700 -0.008 0.000 0.786 95 S N -1.708 114.021 115.700 0.049 0.000 2.356 95 S HA -0.171 4.307 4.470 0.014 0.000 0.223 95 S C 1.780 176.439 174.600 0.099 0.000 1.032 95 S CA 0.927 59.156 58.200 0.049 0.000 1.005 95 S CB -1.018 62.205 63.200 0.039 0.000 0.867 95 S HN -0.008 nan 8.310 nan 0.000 0.449 96 F N 2.179 122.145 119.950 0.026 0.000 2.259 96 F HA 0.044 4.577 4.527 0.011 0.000 0.298 96 F C 2.368 178.211 175.800 0.072 0.000 1.088 96 F CA 1.744 59.787 58.000 0.072 0.000 1.358 96 F CB -0.996 38.133 39.000 0.216 0.000 1.040 96 F HN 0.173 nan 8.300 nan 0.000 0.505 97 T N 0.419 114.948 114.554 -0.041 0.000 2.746 97 T HA -0.151 4.208 4.350 0.014 0.000 0.267 97 T C 2.249 176.894 174.700 -0.091 0.000 1.039 97 T CA 1.403 63.401 62.100 -0.169 0.000 1.142 97 T CB -0.736 67.966 68.868 -0.278 0.000 0.866 97 T HN 0.330 nan 8.240 nan 0.000 0.444 98 A N 0.928 123.702 122.820 -0.076 0.000 1.933 98 A HA 0.004 4.332 4.320 0.014 0.000 0.218 98 A C 2.261 179.794 177.584 -0.085 0.000 1.175 98 A CA 1.096 53.098 52.037 -0.059 0.000 0.628 98 A CB -0.734 18.240 19.000 -0.044 0.000 0.814 98 A HN 0.517 nan 8.150 nan 0.000 0.444 99 I N -1.023 119.469 120.570 -0.130 0.000 2.179 99 I HA -0.219 3.960 4.170 0.014 0.000 0.242 99 I C 2.163 178.149 176.117 -0.219 0.000 1.088 99 I CA 0.941 62.143 61.300 -0.164 0.000 1.357 99 I CB -0.152 37.750 38.000 -0.162 0.000 1.051 99 I HN 0.243 nan 8.210 nan 0.000 0.409 100 L N 0.070 121.093 121.223 -0.332 0.000 2.395 100 L HA -0.091 4.258 4.340 0.014 0.000 0.218 100 L C 1.544 178.325 176.870 -0.148 0.000 1.130 100 L CA 1.641 56.293 54.840 -0.314 0.000 0.826 100 L CB -0.850 40.916 42.059 -0.488 0.000 0.941 100 L HN 0.164 nan 8.230 nan 0.000 0.451 101 D N -1.961 118.413 120.400 -0.044 0.000 2.347 101 D HA 0.012 4.660 4.640 0.014 0.000 0.213 101 D C 1.823 178.103 176.300 -0.033 0.000 0.985 101 D CA 0.608 54.605 54.000 -0.004 0.000 0.879 101 D CB 0.556 41.376 40.800 0.033 0.000 0.919 101 D HN 0.151 nan 8.370 nan 0.000 0.526 102 S N -1.133 114.536 115.700 -0.052 0.000 2.604 102 S HA 0.301 4.779 4.470 0.014 0.000 0.235 102 S C 0.512 175.092 174.600 -0.034 0.000 1.043 102 S CA -0.180 57.998 58.200 -0.037 0.000 0.997 102 S CB 1.257 64.437 63.200 -0.035 0.000 0.956 102 S HN 0.061 nan 8.310 nan 0.000 0.535 103 M N 1.089 120.654 119.600 -0.058 0.000 2.575 103 M HA 0.445 4.934 4.480 0.014 0.000 0.284 103 M C -1.979 174.281 176.300 -0.068 0.000 1.253 103 M CA -0.772 54.504 55.300 -0.040 0.000 0.861 103 M CB 2.073 34.651 32.600 -0.035 0.000 1.733 103 M HN -0.161 nan 8.290 nan 0.000 0.462 104 D N 1.694 122.082 120.400 -0.021 0.000 2.198 104 D HA 0.683 5.332 4.640 0.014 0.000 0.247 104 D C -0.936 175.335 176.300 -0.049 0.000 1.010 104 D CA -0.139 53.815 54.000 -0.077 0.000 0.880 104 D CB 1.867 42.651 40.800 -0.027 0.000 1.209 104 D HN 0.392 nan 8.370 nan 0.000 0.451 105 I N 1.228 121.714 120.570 -0.141 0.000 2.433 105 I HA 0.340 4.518 4.170 0.014 0.000 0.292 105 I C -0.787 175.313 176.117 -0.028 0.000 1.001 105 I CA -0.784 60.516 61.300 0.001 0.000 1.119 105 I CB 1.169 39.070 38.000 -0.164 0.000 1.289 105 I HN 0.068 nan 8.210 nan 0.000 0.438 106 F N 6.637 126.767 119.950 0.299 0.000 2.427 106 F HA 0.487 5.016 4.527 0.003 0.000 0.348 106 F C -0.400 175.371 175.800 -0.049 0.000 1.125 106 F CA -0.670 57.480 58.000 0.251 0.000 0.989 106 F CB 1.618 40.930 39.000 0.519 0.000 1.165 106 F HN 0.215 nan 8.300 nan 0.000 0.442 107 L N 3.955 125.268 121.223 0.151 0.000 2.319 107 L HA 0.455 4.803 4.340 0.014 0.000 0.281 107 L C -0.534 176.295 176.870 -0.068 0.000 1.005 107 L CA -0.249 54.627 54.840 0.060 0.000 0.828 107 L CB 1.408 43.702 42.059 0.391 0.000 1.227 107 L HN 0.618 nan 8.230 nan 0.000 0.415 108 E N 4.749 124.793 120.200 -0.259 0.000 2.063 108 E HA 0.245 4.604 4.350 0.014 0.000 0.265 108 E C 0.549 177.136 176.600 -0.021 0.000 0.919 108 E CA -0.168 56.166 56.400 -0.109 0.000 0.756 108 E CB 0.767 30.408 29.700 -0.099 0.000 1.120 108 E HN 0.799 nan 8.360 nan 0.000 0.414 109 I N 3.007 123.601 120.570 0.040 0.000 2.353 109 I HA -0.095 4.083 4.170 0.014 0.000 0.248 109 I C 0.337 176.425 176.117 -0.049 0.000 1.119 109 I CA 0.632 61.938 61.300 0.012 0.000 1.417 109 I CB 0.423 38.458 38.000 0.059 0.000 1.078 109 I HN 0.290 nan 8.210 nan 0.000 0.421 110 V N 0.714 120.633 119.914 0.007 0.000 2.320 110 V HA 0.136 4.265 4.120 0.014 0.000 0.268 110 V C 0.743 176.875 176.094 0.063 0.000 1.021 110 V CA -0.221 62.044 62.300 -0.058 0.000 0.813 110 V CB 0.708 32.472 31.823 -0.099 0.000 1.054 110 V HN 0.126 nan 8.190 nan 0.000 0.444 111 T N 1.514 116.108 114.554 0.066 0.000 2.951 111 T HA -0.046 4.312 4.350 0.014 0.000 0.268 111 T C 1.082 175.863 174.700 0.135 0.000 1.073 111 T CA 1.333 63.515 62.100 0.135 0.000 1.134 111 T CB -0.149 68.825 68.868 0.175 0.000 0.884 111 T HN 0.534 nan 8.240 nan 0.000 0.479 112 N N 1.278 120.055 118.700 0.128 0.000 2.841 112 N HA 0.212 4.961 4.740 0.014 0.000 0.257 112 N C -2.068 173.566 175.510 0.207 0.000 1.396 112 N CA -2.370 50.782 53.050 0.169 0.000 0.823 112 N CB 1.343 39.948 38.487 0.196 0.000 1.162 112 N HN -0.014 nan 8.380 nan 0.000 0.503 113 P HA -0.062 nan 4.420 nan 0.000 0.217 113 P C 0.321 177.764 177.300 0.238 0.000 1.150 113 P CA 1.074 64.305 63.100 0.218 0.000 0.832 113 P CB 0.603 32.419 31.700 0.194 0.000 0.787 114 D N 0.156 120.678 120.400 0.203 0.000 2.117 114 D HA -0.096 4.553 4.640 0.014 0.000 0.197 114 D C 2.389 178.829 176.300 0.232 0.000 0.987 114 D CA 1.712 55.820 54.000 0.179 0.000 0.829 114 D CB -1.220 39.666 40.800 0.142 0.000 0.961 114 D HN 0.195 nan 8.370 nan 0.000 0.460 115 G N 0.073 109.058 108.800 0.309 0.000 2.418 115 G HA2 -0.274 3.695 3.960 0.014 0.000 0.217 115 G HA3 -0.274 3.695 3.960 0.014 0.000 0.217 115 G C 1.457 176.669 174.900 0.519 0.000 1.158 115 G CA 0.237 45.615 45.100 0.463 0.000 0.771 115 G HN 0.167 nan 8.290 nan 0.000 0.545 116 F N 2.508 122.619 119.950 0.267 0.000 2.075 116 F HA 0.035 4.574 4.527 0.020 0.000 0.297 116 F C 2.836 178.760 175.800 0.206 0.000 1.113 116 F CA 1.019 59.156 58.000 0.228 0.000 1.218 116 F CB -0.657 38.406 39.000 0.104 0.000 0.984 116 F HN 0.235 nan 8.300 nan 0.000 0.472 117 A N -0.292 122.622 122.820 0.157 0.000 1.917 117 A HA -0.276 4.052 4.320 0.014 0.000 0.219 117 A C 2.213 179.875 177.584 0.130 0.000 1.182 117 A CA 1.823 53.883 52.037 0.040 0.000 0.633 117 A CB -1.688 17.360 19.000 0.079 0.000 0.819 117 A HN 0.468 nan 8.150 nan 0.000 0.448 118 F N 1.811 121.786 119.950 0.041 0.000 2.171 118 F HA -0.157 4.378 4.527 0.013 0.000 0.300 118 F C 2.735 178.572 175.800 0.061 0.000 1.090 118 F CA 2.196 60.189 58.000 -0.011 0.000 1.293 118 F CB -0.504 38.408 39.000 -0.148 0.000 1.013 118 F HN 0.367 nan 8.300 nan 0.000 0.486 119 T N -3.479 111.218 114.554 0.238 0.000 2.915 119 T HA -0.226 4.133 4.350 0.014 0.000 0.269 119 T C 1.838 176.673 174.700 0.226 0.000 1.071 119 T CA 1.795 64.036 62.100 0.235 0.000 1.132 119 T CB -0.808 68.356 68.868 0.494 0.000 0.878 119 T HN 0.501 nan 8.240 nan 0.000 0.479 120 H N 1.538 120.643 119.070 0.059 0.000 2.448 120 H HA 0.153 4.719 4.556 0.016 0.000 0.292 120 H C 2.267 177.560 175.328 -0.057 0.000 1.035 120 H CA 1.535 57.589 56.048 0.010 0.000 1.349 120 H CB 0.200 29.835 29.762 -0.211 0.000 1.425 120 H HN 0.533 nan 8.280 nan 0.000 0.539 121 S N -1.907 113.754 115.700 -0.065 0.000 2.520 121 S HA 0.155 4.634 4.470 0.014 0.000 0.219 121 S C 1.478 175.929 174.600 -0.248 0.000 1.028 121 S CA -0.146 57.977 58.200 -0.127 0.000 0.921 121 S CB 0.713 63.889 63.200 -0.039 0.000 0.844 121 S HN 0.452 nan 8.310 nan 0.000 0.495 122 Q N -0.123 119.410 119.800 -0.446 0.000 2.546 122 Q HA 0.323 4.672 4.340 0.014 0.000 0.226 122 Q C -0.766 174.916 176.000 -0.530 0.000 0.769 122 Q CA 0.045 55.493 55.803 -0.592 0.000 0.954 122 Q CB 0.594 28.702 28.738 -1.050 0.000 1.319 122 Q HN 0.415 nan 8.270 nan 0.000 0.534 123 N N 0.587 118.927 118.700 -0.601 0.000 2.621 123 N HA 0.138 4.887 4.740 0.014 0.000 0.271 123 N C -0.171 175.298 175.510 -0.068 0.000 1.181 123 N CA 0.068 52.968 53.050 -0.249 0.000 0.805 123 N CB 1.273 39.706 38.487 -0.090 0.000 1.351 123 N HN -0.046 nan 8.380 nan 0.000 0.539 124 R N 2.700 123.136 120.500 -0.107 0.000 2.159 124 R HA 0.102 4.450 4.340 0.014 0.000 0.237 124 R C 0.701 176.910 176.300 -0.152 0.000 1.131 124 R CA 1.574 57.568 56.100 -0.177 0.000 0.982 124 R CB -0.177 29.954 30.300 -0.281 0.000 0.868 124 R HN 0.654 nan 8.270 nan 0.000 0.453 125 L N -0.140 121.058 121.223 -0.043 0.000 2.741 125 L HA 0.207 4.555 4.340 0.014 0.000 0.237 125 L C 0.184 177.066 176.870 0.019 0.000 1.178 125 L CA -0.698 54.107 54.840 -0.059 0.000 0.973 125 L CB -0.078 41.962 42.059 -0.032 0.000 1.255 125 L HN 0.205 nan 8.230 nan 0.000 0.498 126 W N 1.981 123.279 121.300 -0.002 0.000 2.253 126 W HA 0.045 4.708 4.660 0.005 0.000 0.322 126 W C 0.995 177.540 176.519 0.042 0.000 1.342 126 W CA 0.150 57.552 57.345 0.096 0.000 1.218 126 W CB 0.902 30.563 29.460 0.336 0.000 1.205 126 W HN 0.221 nan 8.180 nan 0.000 0.551 127 R N 3.525 123.634 120.500 -0.651 0.000 2.164 127 R HA 0.087 4.435 4.340 0.014 0.000 0.198 127 R C 0.550 176.684 176.300 -0.277 0.000 1.028 127 R CA 0.317 56.165 56.100 -0.420 0.000 1.083 127 R CB 0.191 30.179 30.300 -0.521 0.000 1.026 127 R HN 0.323 nan 8.270 nan 0.000 0.514 128 K N 0.858 120.863 120.400 -0.659 0.000 2.155 128 K HA 0.105 4.434 4.320 0.014 0.000 0.237 128 K C 0.353 177.116 176.600 0.272 0.000 1.040 128 K CA 0.174 56.368 56.287 -0.154 0.000 0.912 128 K CB 0.768 33.121 32.500 -0.245 0.000 1.137 128 K HN 0.154 nan 8.250 nan 0.000 0.498 129 T N -0.945 113.756 114.554 0.244 0.000 2.715 129 T HA 0.146 4.504 4.350 0.014 0.000 0.320 129 T C 0.786 175.651 174.700 0.276 0.000 1.046 129 T CA -0.337 61.906 62.100 0.237 0.000 0.983 129 T CB 0.433 69.362 68.868 0.101 0.000 1.183 129 T HN 0.365 nan 8.240 nan 0.000 0.522 130 R N 0.469 121.008 120.500 0.064 0.000 2.662 130 R HA 0.257 4.606 4.340 0.014 0.000 0.396 130 R C 0.517 176.608 176.300 -0.347 0.000 1.096 130 R CA -0.235 55.791 56.100 -0.123 0.000 1.081 130 R CB -0.254 29.928 30.300 -0.196 0.000 1.382 130 R HN 0.857 nan 8.270 nan 0.000 0.580 131 S N 0.031 115.431 115.700 -0.500 0.000 2.572 131 S HA 0.341 4.819 4.470 0.014 0.000 0.279 131 S C 0.803 175.003 174.600 -0.668 0.000 1.341 131 S CA -0.578 56.919 58.200 -1.172 0.000 1.043 131 S CB 1.367 64.160 63.200 -0.678 0.000 0.887 131 S HN 0.099 nan 8.310 nan 0.000 0.516 132 V N -0.579 118.936 119.914 -0.665 0.000 3.164 132 V HA 0.982 5.110 4.120 0.014 0.000 0.313 132 V C -0.032 176.044 176.094 -0.031 0.000 1.188 132 V CA -0.375 61.816 62.300 -0.181 0.000 1.058 132 V CB 1.272 33.061 31.823 -0.057 0.000 1.110 132 V HN 1.261 nan 8.190 nan 0.000 0.453 137 L N -0.949 120.263 121.223 -0.018 0.000 2.567 137 L HA 0.471 4.819 4.340 0.014 0.000 0.225 137 L C 0.509 177.371 176.870 -0.012 0.000 1.119 137 L CA 0.247 55.079 54.840 -0.012 0.000 0.871 137 L CB -1.544 40.511 42.059 -0.008 0.000 1.036 137 L HN 0.408 nan 8.230 nan 0.000 0.459 138 c N 1.240 119.827 118.600 -0.022 0.000 2.398 138 c HA 0.678 5.257 4.570 0.014 0.000 0.364 138 c C 0.708 174.801 174.090 0.005 0.000 1.219 138 c CA -0.298 56.027 56.329 -0.005 0.000 2.312 138 c CB 2.085 44.568 42.510 -0.045 0.000 2.428 138 c HN 0.199 nan 8.230 nan 0.000 0.564 139 V N 2.563 122.524 119.914 0.079 0.000 2.604 139 V HA 0.905 5.034 4.120 0.014 0.000 0.305 139 V C 0.385 176.625 176.094 0.242 0.000 1.043 139 V CA 0.543 62.886 62.300 0.071 0.000 0.888 139 V CB 1.063 32.840 31.823 -0.076 0.000 0.995 139 V HN 1.438 nan 8.190 nan 0.000 0.429 140 G N 2.987 111.872 108.800 0.142 0.000 2.690 140 G HA2 0.090 4.059 3.960 0.014 0.000 0.686 140 G HA3 0.090 4.059 3.960 0.014 0.000 0.686 140 G C -1.258 173.764 174.900 0.203 0.000 1.277 140 G CA -0.360 44.861 45.100 0.202 0.000 0.799 140 G HN 0.987 nan 8.290 nan 0.000 0.613 141 V N 1.074 121.069 119.914 0.134 0.000 2.735 141 V HA 0.537 4.666 4.120 0.014 0.000 0.310 141 V C -0.145 175.984 176.094 0.059 0.000 1.061 141 V CA -0.602 61.751 62.300 0.088 0.000 0.913 141 V CB 1.960 33.755 31.823 -0.046 0.000 1.005 141 V HN 0.946 nan 8.190 nan 0.000 0.428 142 D N 2.943 123.373 120.400 0.050 0.000 2.342 142 D HA 0.221 4.870 4.640 0.014 0.000 0.260 142 D C 0.990 177.391 176.300 0.168 0.000 1.278 142 D CA 0.421 54.492 54.000 0.118 0.000 0.910 142 D CB 1.667 42.530 40.800 0.105 0.000 1.079 142 D HN 0.672 nan 8.370 nan 0.000 0.496 143 A N 4.415 127.354 122.820 0.198 0.000 2.121 143 A HA -0.190 4.139 4.320 0.014 0.000 0.218 143 A C 1.763 179.545 177.584 0.330 0.000 1.154 143 A CA 0.703 52.835 52.037 0.159 0.000 0.679 143 A CB -0.170 18.907 19.000 0.128 0.000 0.795 143 A HN 0.519 nan 8.150 nan 0.000 0.458 144 N N -0.479 118.451 118.700 0.384 0.000 2.322 144 N HA 0.058 4.807 4.740 0.014 0.000 0.216 144 N C 0.837 176.584 175.510 0.394 0.000 1.144 144 N CA 0.123 53.442 53.050 0.449 0.000 0.830 144 N CB 0.053 38.740 38.487 0.334 0.000 1.034 144 N HN 0.207 nan 8.380 nan 0.000 0.484 145 R N -0.988 119.714 120.500 0.337 0.000 2.531 145 R HA 0.228 4.577 4.340 0.014 0.000 0.316 145 R C 0.559 177.022 176.300 0.272 0.000 0.955 145 R CA -0.088 56.161 56.100 0.249 0.000 1.120 145 R CB -0.336 30.046 30.300 0.136 0.000 1.361 145 R HN 0.281 nan 8.270 nan 0.000 0.534 146 N N -0.257 118.615 118.700 0.287 0.000 2.280 146 N HA 0.006 4.754 4.740 0.014 0.000 0.192 146 N C -0.516 175.037 175.510 0.072 0.000 1.109 146 N CA -0.088 53.064 53.050 0.170 0.000 0.855 146 N CB 0.437 38.863 38.487 -0.102 0.000 0.974 146 N HN -0.021 nan 8.380 nan 0.000 0.482 147 W N 1.046 122.373 121.300 0.045 0.000 2.215 147 W HA 0.190 4.858 4.660 0.012 0.000 0.342 147 W C 0.676 177.198 176.519 0.004 0.000 1.237 147 W CA -0.486 56.799 57.345 -0.100 0.000 1.283 147 W CB 0.269 29.663 29.460 -0.111 0.000 1.131 147 W HN -0.092 nan 8.180 nan 0.000 0.606 148 D N 1.551 122.060 120.400 0.182 0.000 2.845 148 D HA 0.375 5.023 4.640 0.014 0.000 0.235 148 D C -0.923 175.539 176.300 0.269 0.000 1.158 148 D CA 0.117 54.234 54.000 0.194 0.000 0.990 148 D CB -0.596 40.289 40.800 0.142 0.000 1.094 148 D HN 0.344 nan 8.370 nan 0.000 0.486 149 A N 0.295 123.192 122.820 0.130 0.000 2.679 149 A HA 0.576 4.905 4.320 0.014 0.000 0.288 149 A C 0.939 178.160 177.584 -0.605 0.000 1.160 149 A CA -0.271 51.639 52.037 -0.212 0.000 0.763 149 A CB 0.651 19.613 19.000 -0.063 0.000 1.270 149 A HN 0.326 nan 8.150 nan 0.000 0.417 150 G N 1.085 109.479 108.800 -0.676 0.000 2.225 150 G HA2 -0.233 3.735 3.960 0.014 0.000 0.267 150 G HA3 -0.233 3.735 3.960 0.014 0.000 0.267 150 G C 0.129 174.964 174.900 -0.109 0.000 1.024 150 G CA 0.468 45.317 45.100 -0.418 0.000 0.784 150 G HN 1.759 nan 8.290 nan 0.000 0.507 151 F N 0.810 120.678 119.950 -0.137 0.000 2.623 151 F HA 0.371 4.907 4.527 0.014 0.000 0.383 151 F C 1.550 177.278 175.800 -0.120 0.000 1.077 151 F CA 1.450 59.393 58.000 -0.096 0.000 1.268 151 F CB 0.438 39.379 39.000 -0.098 0.000 1.053 151 F HN 1.110 nan 8.300 nan 0.000 0.571 152 G N 3.574 111.712 108.800 -1.103 0.000 2.184 152 G HA2 -0.263 3.705 3.960 0.014 0.000 0.264 152 G HA3 -0.263 3.705 3.960 0.014 0.000 0.264 152 G C 0.399 175.165 174.900 -0.223 0.000 0.975 152 G CA 0.265 44.854 45.100 -0.852 0.000 0.642 152 G HN 0.614 nan 8.290 nan 0.000 0.536 153 K N 0.471 120.797 120.400 -0.123 0.000 2.148 153 K HA 0.749 5.077 4.320 0.014 0.000 0.239 153 K C 0.930 177.544 176.600 0.023 0.000 1.018 153 K CA -0.052 56.229 56.287 -0.010 0.000 0.923 153 K CB 0.470 32.994 32.500 0.040 0.000 1.117 153 K HN 0.782 nan 8.250 nan 0.000 0.477 154 A N -0.172 122.674 122.820 0.042 0.000 2.587 154 A HA 0.340 4.669 4.320 0.014 0.000 0.235 154 A C 1.095 178.716 177.584 0.061 0.000 1.044 154 A CA 1.296 53.359 52.037 0.043 0.000 0.754 154 A CB -0.868 18.156 19.000 0.040 0.000 0.968 154 A HN 0.886 nan 8.150 nan 0.000 0.509 155 G N -0.058 108.770 108.800 0.047 0.000 2.192 155 G HA2 0.355 4.323 3.960 0.014 0.000 0.193 155 G HA3 0.355 4.323 3.960 0.014 0.000 0.193 155 G C 0.175 175.102 174.900 0.045 0.000 0.999 155 G CA 0.464 45.604 45.100 0.067 0.000 0.659 155 G HN 2.385 nan 8.290 nan 0.000 0.503 156 A N -0.921 121.908 122.820 0.015 0.000 2.593 156 A HA 0.932 5.261 4.320 0.014 0.000 0.290 156 A C -0.177 177.365 177.584 -0.071 0.000 1.126 156 A CA 0.479 52.504 52.037 -0.020 0.000 0.695 156 A CB 1.340 20.341 19.000 0.001 0.000 1.290 156 A HN 1.519 nan 8.150 nan 0.000 0.414 157 S N -0.657 114.959 115.700 -0.141 0.000 2.525 157 S HA 0.493 4.971 4.470 0.014 0.000 0.290 157 S C 1.065 175.465 174.600 -0.334 0.000 1.152 157 S CA 0.185 58.291 58.200 -0.157 0.000 1.072 157 S CB 1.026 64.166 63.200 -0.099 0.000 1.027 157 S HN 1.511 nan 8.310 nan 0.000 0.500 158 S N 2.348 117.923 115.700 -0.208 0.000 2.548 158 S HA 0.130 4.609 4.470 0.014 0.000 0.215 158 S C 0.739 175.311 174.600 -0.046 0.000 0.976 158 S CA -0.169 57.944 58.200 -0.145 0.000 0.908 158 S CB -0.059 63.173 63.200 0.054 0.000 0.781 158 S HN 0.573 nan 8.310 nan 0.000 0.519 159 S N 2.850 118.476 115.700 -0.124 0.000 2.474 159 S HA 0.370 4.849 4.470 0.014 0.000 0.276 159 S C -1.848 172.432 174.600 -0.534 0.000 1.227 159 S CA -1.504 56.557 58.200 -0.232 0.000 1.050 159 S CB 0.934 64.044 63.200 -0.151 0.000 0.939 159 S HN 0.044 nan 8.310 nan 0.000 0.490 160 P HA 0.006 nan 4.420 nan 0.000 0.221 160 P C 0.816 177.812 177.300 -0.507 0.000 1.145 160 P CA 0.825 63.217 63.100 -1.179 0.000 0.795 160 P CB -0.035 31.248 31.700 -0.694 0.000 0.775 161 c N -1.856 116.570 118.600 -0.289 0.000 2.562 161 c HA 0.180 4.758 4.570 0.014 0.000 0.266 161 c C 1.537 175.559 174.090 -0.115 0.000 1.382 161 c CA -0.065 56.181 56.329 -0.139 0.000 1.742 161 c CB -1.551 40.902 42.510 -0.095 0.000 1.812 161 c HN 0.214 nan 8.230 nan 0.000 0.559 162 S N 0.816 116.434 115.700 -0.136 0.000 2.592 162 S HA 0.091 4.570 4.470 0.014 0.000 0.271 162 S C 1.194 175.737 174.600 -0.094 0.000 1.326 162 S CA -0.145 57.996 58.200 -0.099 0.000 1.024 162 S CB 0.553 63.702 63.200 -0.085 0.000 0.921 162 S HN 0.407 nan 8.310 nan 0.000 0.527 163 E N 1.726 121.847 120.200 -0.131 0.000 2.274 163 E HA -0.056 4.303 4.350 0.014 0.000 0.194 163 E C 1.342 177.859 176.600 -0.138 0.000 0.996 163 E CA 1.150 57.437 56.400 -0.188 0.000 0.840 163 E CB -0.194 29.379 29.700 -0.212 0.000 0.772 163 E HN 0.826 nan 8.360 nan 0.000 0.491 164 T N -1.907 112.595 114.554 -0.087 0.000 3.248 164 T HA 0.054 4.412 4.350 0.014 0.000 0.271 164 T C 0.236 174.923 174.700 -0.022 0.000 1.005 164 T CA -0.676 61.394 62.100 -0.049 0.000 0.902 164 T CB -0.676 68.148 68.868 -0.073 0.000 1.102 164 T HN -0.074 nan 8.240 nan 0.000 0.548 165 Y N 4.484 124.692 120.300 -0.154 0.000 2.721 165 Y HA 0.122 4.681 4.550 0.016 0.000 0.329 165 Y C 1.321 177.147 175.900 -0.123 0.000 1.211 165 Y CA -0.797 57.176 58.100 -0.212 0.000 1.512 165 Y CB 0.434 38.804 38.460 -0.150 0.000 1.249 165 Y HN 0.478 nan 8.280 nan 0.000 0.549 166 H N 3.569 122.372 119.070 -0.445 0.000 2.529 166 H HA 0.381 4.944 4.556 0.012 0.000 0.277 166 H C 1.141 176.168 175.328 -0.502 0.000 0.999 166 H CA -0.301 55.487 56.048 -0.433 0.000 1.256 166 H CB -0.584 28.831 29.762 -0.578 0.000 1.402 166 H HN 0.893 nan 8.280 nan 0.000 0.566 167 G N 0.357 108.563 108.800 -0.989 0.000 2.710 167 G HA2 -0.250 3.718 3.960 0.014 0.000 0.668 167 G HA3 -0.250 3.718 3.960 0.014 0.000 0.668 167 G C 0.438 175.299 174.900 -0.064 0.000 1.320 167 G CA -0.155 44.555 45.100 -0.650 0.000 0.860 167 G HN 0.325 nan 8.290 nan 0.000 0.538 168 K N -0.632 119.747 120.400 -0.035 0.000 2.103 168 K HA 0.148 4.477 4.320 0.014 0.000 0.204 168 K C 0.790 177.534 176.600 0.239 0.000 1.052 168 K CA 2.097 58.480 56.287 0.161 0.000 0.945 168 K CB -0.004 32.606 32.500 0.184 0.000 0.722 168 K HN 0.769 nan 8.250 nan 0.000 0.443 169 Y N -3.439 116.839 120.300 -0.036 0.000 2.677 169 Y HA 0.532 5.091 4.550 0.014 0.000 0.334 169 Y C -1.242 174.050 175.900 -1.013 0.000 1.196 169 Y CA -2.013 55.812 58.100 -0.459 0.000 1.059 169 Y CB 0.592 38.882 38.460 -0.284 0.000 1.315 169 Y HN -0.163 nan 8.280 nan 0.000 0.455 170 A N 1.806 123.676 122.820 -1.583 0.000 2.540 170 A HA 0.259 4.588 4.320 0.014 0.000 0.239 170 A C 0.453 177.733 177.584 -0.506 0.000 1.061 170 A CA 0.618 51.958 52.037 -1.160 0.000 0.758 170 A CB -1.167 17.361 19.000 -0.786 0.000 0.991 170 A HN 1.112 nan 8.150 nan 0.000 0.502 171 N N 0.427 118.839 118.700 -0.480 0.000 2.753 171 N HA -0.276 4.472 4.740 0.014 0.000 0.251 171 N C 1.089 176.379 175.510 -0.366 0.000 1.097 171 N CA 0.783 53.584 53.050 -0.415 0.000 0.786 171 N CB -1.514 36.784 38.487 -0.315 0.000 1.137 171 N HN 0.969 nan 8.380 nan 0.000 0.566 172 S N -0.689 114.627 115.700 -0.639 0.000 2.399 172 S HA -0.142 4.337 4.470 0.014 0.000 0.231 172 S C 0.684 175.065 174.600 -0.366 0.000 1.022 172 S CA 0.847 58.531 58.200 -0.861 0.000 0.983 172 S CB 0.174 62.592 63.200 -1.303 0.000 0.803 172 S HN 0.216 nan 8.310 nan 0.000 0.480 173 E N 1.499 121.515 120.200 -0.307 0.000 2.223 173 E HA 0.228 4.587 4.350 0.014 0.000 0.282 173 E C 0.888 177.391 176.600 -0.161 0.000 1.046 173 E CA -0.187 56.105 56.400 -0.181 0.000 0.857 173 E CB 1.554 31.154 29.700 -0.166 0.000 1.055 173 E HN 0.112 nan 8.360 nan 0.000 0.409 174 V N 3.798 123.674 119.914 -0.064 0.000 2.594 174 V HA -0.284 3.845 4.120 0.014 0.000 0.253 174 V C 1.318 177.368 176.094 -0.074 0.000 1.069 174 V CA 1.989 64.257 62.300 -0.053 0.000 1.082 174 V CB -0.011 31.817 31.823 0.008 0.000 0.680 174 V HN 0.536 nan 8.190 nan 0.000 0.469 175 E N -0.356 119.809 120.200 -0.059 0.000 2.150 175 E HA -0.128 4.231 4.350 0.014 0.000 0.193 175 E C 2.019 178.537 176.600 -0.138 0.000 0.985 175 E CA 1.509 57.885 56.400 -0.039 0.000 0.814 175 E CB -0.191 29.521 29.700 0.019 0.000 0.752 175 E HN 0.564 nan 8.360 nan 0.000 0.466 176 V N 0.110 119.835 119.914 -0.315 0.000 2.426 176 V HA -0.175 3.953 4.120 0.014 0.000 0.242 176 V C 2.185 177.882 176.094 -0.662 0.000 1.036 176 V CA 1.394 63.271 62.300 -0.706 0.000 1.044 176 V CB -0.269 30.936 31.823 -1.031 0.000 0.688 176 V HN 0.133 nan 8.190 nan 0.000 0.462 177 K N 0.165 120.300 120.400 -0.442 0.000 2.113 177 K HA -0.212 4.117 4.320 0.014 0.000 0.208 177 K C 2.428 178.903 176.600 -0.209 0.000 1.047 177 K CA 2.087 58.184 56.287 -0.316 0.000 0.928 177 K CB -0.775 31.612 32.500 -0.188 0.000 0.716 177 K HN 0.648 nan 8.250 nan 0.000 0.446 178 S N 0.308 115.921 115.700 -0.144 0.000 2.368 178 S HA -0.028 4.451 4.470 0.014 0.000 0.225 178 S C 1.836 176.426 174.600 -0.017 0.000 1.030 178 S CA 1.782 59.957 58.200 -0.042 0.000 0.999 178 S CB -0.353 62.842 63.200 -0.008 0.000 0.844 178 S HN 0.493 nan 8.310 nan 0.000 0.459 179 I N 0.908 121.418 120.570 -0.100 0.000 2.202 179 I HA -0.128 4.051 4.170 0.014 0.000 0.242 179 I C 2.214 178.231 176.117 -0.166 0.000 1.091 179 I CA 0.761 61.977 61.300 -0.141 0.000 1.368 179 I CB -0.552 37.394 38.000 -0.091 0.000 1.058 179 I HN 0.122 nan 8.210 nan 0.000 0.410 180 V N 1.016 120.743 119.914 -0.311 0.000 2.255 180 V HA -0.336 3.793 4.120 0.014 0.000 0.247 180 V C 2.160 178.248 176.094 -0.009 0.000 1.051 180 V CA 2.211 64.330 62.300 -0.302 0.000 1.018 180 V CB -0.677 30.829 31.823 -0.527 0.000 0.641 180 V HN 0.406 nan 8.190 nan 0.000 0.445 181 D N -0.720 119.669 120.400 -0.017 0.000 2.104 181 D HA -0.199 4.449 4.640 0.014 0.000 0.194 181 D C 1.876 178.237 176.300 0.101 0.000 0.994 181 D CA 1.485 55.515 54.000 0.051 0.000 0.830 181 D CB -0.377 40.452 40.800 0.049 0.000 0.959 181 D HN 0.451 nan 8.370 nan 0.000 0.452 182 F N 1.108 121.055 119.950 -0.004 0.000 2.102 182 F HA -0.196 4.380 4.527 0.082 0.000 0.298 182 F C 2.232 178.069 175.800 0.061 0.000 1.105 182 F CA 1.050 59.073 58.000 0.037 0.000 1.239 182 F CB -0.233 38.787 39.000 0.035 0.000 0.991 182 F HN -0.203 nan 8.300 nan 0.000 0.474 183 V N 0.454 120.390 119.914 0.038 0.000 2.358 183 V HA -0.267 3.861 4.120 0.014 0.000 0.246 183 V C 2.318 178.491 176.094 0.132 0.000 1.047 183 V CA 2.067 64.338 62.300 -0.047 0.000 1.035 183 V CB -0.632 31.098 31.823 -0.155 0.000 0.658 183 V HN 0.255 nan 8.190 nan 0.000 0.452 184 K N -0.234 120.262 120.400 0.161 0.000 2.057 184 K HA -0.161 4.167 4.320 0.014 0.000 0.206 184 K C 1.877 178.523 176.600 0.078 0.000 1.050 184 K CA 1.578 57.950 56.287 0.141 0.000 0.935 184 K CB -0.247 32.354 32.500 0.169 0.000 0.715 184 K HN 0.402 nan 8.250 nan 0.000 0.439 185 D N -0.356 120.061 120.400 0.028 0.000 2.224 185 D HA -0.125 4.524 4.640 0.014 0.000 0.205 185 D C 1.722 177.990 176.300 -0.052 0.000 0.965 185 D CA 1.017 55.004 54.000 -0.021 0.000 0.852 185 D CB -0.073 40.702 40.800 -0.042 0.000 0.947 185 D HN 0.335 nan 8.370 nan 0.000 0.494 186 H N -0.360 118.603 119.070 -0.178 0.000 2.299 186 H HA -0.021 4.543 4.556 0.013 0.000 0.302 186 H C 1.503 176.810 175.328 -0.035 0.000 1.078 186 H CA 2.573 58.524 56.048 -0.161 0.000 1.323 186 H CB -0.027 29.643 29.762 -0.152 0.000 1.381 186 H HN 0.169 nan 8.280 nan 0.000 0.498 187 G N -0.171 108.777 108.800 0.246 0.000 2.176 187 G HA2 -0.318 3.650 3.960 0.014 0.000 0.253 187 G HA3 -0.318 3.650 3.960 0.014 0.000 0.253 187 G C 0.439 175.454 174.900 0.191 0.000 0.979 187 G CA 0.550 45.740 45.100 0.151 0.000 0.641 187 G HN 0.615 nan 8.290 nan 0.000 0.530 188 N N -0.447 118.483 118.700 0.383 0.000 2.628 188 N HA 0.396 5.144 4.740 0.014 0.000 0.299 188 N C -0.582 175.044 175.510 0.193 0.000 1.834 188 N CA -0.586 52.612 53.050 0.247 0.000 0.871 188 N CB -0.034 38.526 38.487 0.121 0.000 1.377 188 N HN 0.132 nan 8.380 nan 0.000 0.493 189 F N 0.867 120.936 119.950 0.198 0.000 2.427 189 F HA 0.332 4.869 4.527 0.017 0.000 0.352 189 F C 1.691 177.608 175.800 0.195 0.000 1.100 189 F CA -0.160 57.945 58.000 0.176 0.000 1.191 189 F CB 1.331 40.443 39.000 0.185 0.000 1.128 189 F HN -0.084 nan 8.300 nan 0.000 0.533 190 K N 2.159 122.781 120.400 0.370 0.000 2.399 190 K HA 0.410 4.739 4.320 0.014 0.000 0.196 190 K C 0.028 176.915 176.600 0.478 0.000 1.103 190 K CA 0.260 56.758 56.287 0.351 0.000 0.986 190 K CB 0.705 33.379 32.500 0.290 0.000 0.952 190 K HN 0.508 nan 8.250 nan 0.000 0.541 191 A N 0.845 123.987 122.820 0.537 0.000 2.498 191 A HA 0.742 5.070 4.320 0.014 0.000 0.298 191 A C -1.785 176.215 177.584 0.692 0.000 1.075 191 A CA -0.555 51.841 52.037 0.599 0.000 0.714 191 A CB 1.293 20.609 19.000 0.526 0.000 1.299 191 A HN 0.104 nan 8.150 nan 0.000 0.407 192 F N 1.846 122.094 119.950 0.495 0.000 2.730 192 F HA 0.591 5.124 4.527 0.009 0.000 0.335 192 F C -1.601 174.507 175.800 0.513 0.000 1.212 192 F CA -0.561 57.746 58.000 0.511 0.000 1.016 192 F CB 1.316 40.512 39.000 0.327 0.000 1.290 192 F HN 0.433 nan 8.300 nan 0.000 0.495 193 L N 5.295 126.799 121.223 0.468 0.000 2.316 193 L HA 0.519 4.867 4.340 0.014 0.000 0.280 193 L C -0.301 176.817 176.870 0.414 0.000 1.006 193 L CA -0.626 54.529 54.840 0.526 0.000 0.836 193 L CB 1.752 44.108 42.059 0.495 0.000 1.221 193 L HN 0.428 nan 8.230 nan 0.000 0.418 194 S N 4.434 120.451 115.700 0.528 0.000 2.429 194 S HA 0.576 5.055 4.470 0.014 0.000 0.302 194 S C -0.137 174.795 174.600 0.554 0.000 1.115 194 S CA -0.510 57.987 58.200 0.495 0.000 1.095 194 S CB 1.086 64.617 63.200 0.553 0.000 0.987 194 S HN 0.278 nan 8.310 nan 0.000 0.474 195 I N 4.681 125.487 120.570 0.393 0.000 2.330 195 I HA 0.408 4.586 4.170 0.014 0.000 0.289 195 I C 0.483 176.748 176.117 0.248 0.000 1.001 195 I CA -0.252 61.260 61.300 0.353 0.000 1.193 195 I CB 0.339 38.434 38.000 0.160 0.000 1.345 195 I HN 0.625 nan 8.210 nan 0.000 0.461 196 H N 3.279 122.526 119.070 0.295 0.000 2.869 196 H HA 0.701 5.268 4.556 0.018 0.000 0.342 196 H C -0.344 175.172 175.328 0.313 0.000 1.250 196 H CA -0.631 55.597 56.048 0.300 0.000 1.217 196 H CB 2.685 32.631 29.762 0.306 0.000 1.917 196 H HN 0.613 nan 8.280 nan 0.000 0.586 197 S N 0.033 116.027 115.700 0.491 0.000 2.618 197 S HA 0.538 5.016 4.470 0.014 0.000 0.277 197 S C -1.406 173.466 174.600 0.453 0.000 1.138 197 S CA -0.832 57.628 58.200 0.434 0.000 0.844 197 S CB 1.925 65.384 63.200 0.431 0.000 1.127 197 S HN 0.631 nan 8.310 nan 0.000 0.474 198 Y N -1.293 119.092 120.300 0.142 0.000 2.659 198 Y HA 0.918 5.476 4.550 0.013 0.000 0.333 198 Y C 0.616 176.504 175.900 -0.020 0.000 1.064 198 Y CA -0.804 57.312 58.100 0.025 0.000 1.141 198 Y CB 1.359 39.753 38.460 -0.109 0.000 1.316 198 Y HN 0.753 nan 8.280 nan 0.000 0.509 199 S N -1.414 114.336 115.700 0.084 0.000 4.596 199 S HA -0.116 4.363 4.470 0.014 0.000 0.057 199 S C -0.536 173.977 174.600 -0.146 0.000 0.865 199 S CA 0.043 58.226 58.200 -0.029 0.000 0.941 199 S CB -0.917 62.182 63.200 -0.168 0.000 0.424 199 S HN 0.795 nan 8.310 nan 0.000 0.794 200 Q N 0.392 120.012 119.800 -0.301 0.000 2.447 200 Q HA -0.143 4.205 4.340 0.014 0.000 0.316 200 Q C -1.071 174.413 176.000 -0.861 0.000 1.448 200 Q CA 0.868 56.105 55.803 -0.943 0.000 0.804 200 Q CB -1.369 26.972 28.738 -0.661 0.000 1.107 200 Q HN 0.630 nan 8.270 nan 0.000 0.373 201 L N 0.584 121.535 121.223 -0.454 0.000 2.371 201 L HA 0.764 5.113 4.340 0.014 0.000 0.262 201 L C -0.864 176.117 176.870 0.185 0.000 1.006 201 L CA -1.259 53.551 54.840 -0.049 0.000 0.818 201 L CB 1.573 43.587 42.059 -0.075 0.000 1.354 201 L HN 0.138 nan 8.230 nan 0.000 0.415 202 L N 3.226 124.552 121.223 0.171 0.000 2.343 202 L HA 0.632 4.980 4.340 0.014 0.000 0.278 202 L C -1.285 175.613 176.870 0.048 0.000 0.996 202 L CA -0.071 54.755 54.840 -0.025 0.000 0.831 202 L CB 1.399 43.348 42.059 -0.184 0.000 1.232 202 L HN 0.403 nan 8.230 nan 0.000 0.413 203 L N 5.615 126.856 121.223 0.030 0.000 2.346 203 L HA 0.605 4.953 4.340 0.014 0.000 0.274 203 L C -0.932 175.978 176.870 0.066 0.000 1.007 203 L CA -0.908 53.898 54.840 -0.057 0.000 0.818 203 L CB 1.722 43.713 42.059 -0.114 0.000 1.284 203 L HN 0.620 nan 8.230 nan 0.000 0.424 204 Y N 0.887 121.177 120.300 -0.018 0.000 2.621 204 Y HA 0.813 5.370 4.550 0.013 0.000 0.334 204 Y C -2.812 172.918 175.900 -0.283 0.000 1.074 204 Y CA -3.673 54.280 58.100 -0.244 0.000 1.149 204 Y CB -0.095 38.154 38.460 -0.352 0.000 1.302 204 Y HN 0.279 nan 8.280 nan 0.000 0.501 205 P HA 0.145 nan 4.420 nan 0.000 0.274 205 P C -1.435 175.628 177.300 -0.394 0.000 1.246 205 P CA 0.059 62.935 63.100 -0.373 0.000 0.795 205 P CB 0.433 31.691 31.700 -0.737 0.000 1.006 206 Y N -1.142 119.069 120.300 -0.148 0.000 2.453 206 Y HA 0.490 5.047 4.550 0.012 0.000 0.326 206 Y C 1.855 177.699 175.900 -0.093 0.000 1.186 206 Y CA 0.061 58.090 58.100 -0.119 0.000 1.200 206 Y CB 0.679 39.012 38.460 -0.213 0.000 1.247 206 Y HN 0.426 nan 8.280 nan 0.000 0.482 207 G N 0.090 109.010 108.800 0.199 0.000 2.459 207 G HA2 -0.197 3.772 3.960 0.014 0.000 0.213 207 G HA3 -0.197 3.772 3.960 0.014 0.000 0.213 207 G C 1.114 176.113 174.900 0.164 0.000 1.155 207 G CA 0.551 45.731 45.100 0.133 0.000 0.811 207 G HN 0.790 nan 8.290 nan 0.000 0.534 208 Y N 0.310 120.653 120.300 0.071 0.000 2.519 208 Y HA 0.434 4.994 4.550 0.016 0.000 0.287 208 Y C 0.664 176.552 175.900 -0.021 0.000 1.128 208 Y CA 0.388 58.497 58.100 0.015 0.000 1.282 208 Y CB -0.150 38.304 38.460 -0.010 0.000 1.027 208 Y HN 0.035 nan 8.280 nan 0.000 0.551 209 T N -0.201 114.084 114.554 -0.447 0.000 2.916 209 T HA 0.278 4.637 4.350 0.014 0.000 0.305 209 T C 0.738 175.333 174.700 -0.175 0.000 1.119 209 T CA -0.027 61.830 62.100 -0.405 0.000 1.008 209 T CB 1.453 69.860 68.868 -0.768 0.000 1.129 209 T HN 0.275 nan 8.240 nan 0.000 0.480 210 T N 0.837 115.329 114.554 -0.103 0.000 3.085 210 T HA 0.089 4.448 4.350 0.014 0.000 0.263 210 T C 0.916 175.601 174.700 -0.025 0.000 1.127 210 T CA 0.301 62.373 62.100 -0.046 0.000 1.103 210 T CB -0.202 68.646 68.868 -0.034 0.000 0.921 210 T HN 0.553 nan 8.240 nan 0.000 0.510 211 Q N 2.412 122.188 119.800 -0.041 0.000 2.263 211 Q HA 0.190 4.538 4.340 0.014 0.000 0.289 211 Q C -0.461 175.588 176.000 0.081 0.000 1.061 211 Q CA 0.165 55.973 55.803 0.009 0.000 0.927 211 Q CB 0.220 28.948 28.738 -0.016 0.000 1.154 211 Q HN 0.320 nan 8.270 nan 0.000 0.378 212 S N 4.165 119.892 115.700 0.045 0.000 2.564 212 S HA 0.293 4.772 4.470 0.014 0.000 0.278 212 S C 0.162 174.762 174.600 -0.000 0.000 1.333 212 S CA -0.588 57.622 58.200 0.016 0.000 1.048 212 S CB 0.033 63.236 63.200 0.006 0.000 0.900 212 S HN 0.647 nan 8.310 nan 0.000 0.505 213 I N 1.258 121.739 120.570 -0.149 0.000 2.754 213 I HA 0.221 4.399 4.170 0.014 0.000 0.285 213 I C -1.857 174.222 176.117 -0.064 0.000 1.166 213 I CA -1.653 59.515 61.300 -0.221 0.000 1.417 213 I CB -0.097 37.465 38.000 -0.730 0.000 1.382 213 I HN 0.364 nan 8.210 nan 0.000 0.588 214 P HA -0.167 nan 4.420 nan 0.000 0.217 214 P C 0.405 177.707 177.300 0.004 0.000 1.148 214 P CA 1.458 64.584 63.100 0.043 0.000 0.828 214 P CB -0.007 31.739 31.700 0.076 0.000 0.783 215 D N -1.228 119.173 120.400 0.001 0.000 2.395 215 D HA 0.007 4.655 4.640 0.014 0.000 0.226 215 D C 1.537 177.735 176.300 -0.170 0.000 1.146 215 D CA 0.022 53.989 54.000 -0.055 0.000 0.830 215 D CB 0.066 40.857 40.800 -0.014 0.000 0.958 215 D HN 0.276 nan 8.370 nan 0.000 0.501 216 K N 0.803 121.090 120.400 -0.189 0.000 2.032 216 K HA -0.149 4.179 4.320 0.014 0.000 0.209 216 K C 1.623 178.070 176.600 -0.255 0.000 1.048 216 K CA 1.365 57.484 56.287 -0.280 0.000 0.927 216 K CB 0.137 32.552 32.500 -0.141 0.000 0.712 216 K HN -0.116 nan 8.250 nan 0.000 0.441 217 T N 0.845 115.323 114.554 -0.126 0.000 2.684 217 T HA -0.189 4.169 4.350 0.014 0.000 0.267 217 T C 1.682 176.332 174.700 -0.084 0.000 1.036 217 T CA 1.760 63.814 62.100 -0.077 0.000 1.148 217 T CB -0.207 68.643 68.868 -0.031 0.000 0.863 217 T HN 0.456 nan 8.240 nan 0.000 0.436 218 E N 0.578 120.735 120.200 -0.071 0.000 2.047 218 E HA -0.063 4.295 4.350 0.014 0.000 0.191 218 E C 2.202 178.757 176.600 -0.075 0.000 0.987 218 E CA 0.750 57.135 56.400 -0.026 0.000 0.799 218 E CB -0.148 29.596 29.700 0.072 0.000 0.752 218 E HN 0.403 nan 8.360 nan 0.000 0.449 219 L N 1.276 122.407 121.223 -0.154 0.000 2.141 219 L HA -0.162 4.186 4.340 0.014 0.000 0.209 219 L C 2.665 179.410 176.870 -0.209 0.000 1.094 219 L CA 0.927 55.687 54.840 -0.134 0.000 0.763 219 L CB -0.793 40.991 42.059 -0.459 0.000 0.908 219 L HN 0.343 nan 8.230 nan 0.000 0.437 220 N N 0.385 118.839 118.700 -0.409 0.000 2.120 220 N HA -0.250 4.498 4.740 0.014 0.000 0.188 220 N C 1.983 177.470 175.510 -0.038 0.000 1.024 220 N CA 1.963 54.941 53.050 -0.120 0.000 0.852 220 N CB 0.207 38.683 38.487 -0.017 0.000 1.003 220 N HN 0.447 nan 8.380 nan 0.000 0.424 221 Q N 0.746 120.496 119.800 -0.083 0.000 2.079 221 Q HA -0.026 4.323 4.340 0.014 0.000 0.200 221 Q C 2.453 178.338 176.000 -0.192 0.000 0.974 221 Q CA 1.650 57.389 55.803 -0.107 0.000 0.840 221 Q CB -1.041 27.650 28.738 -0.077 0.000 0.898 221 Q HN 0.314 nan 8.270 nan 0.000 0.430 222 V N 0.952 120.734 119.914 -0.219 0.000 2.343 222 V HA -0.222 3.907 4.120 0.014 0.000 0.247 222 V C 2.859 178.762 176.094 -0.318 0.000 1.051 222 V CA 1.836 63.958 62.300 -0.297 0.000 1.036 222 V CB -1.158 30.514 31.823 -0.252 0.000 0.654 222 V HN 0.755 nan 8.190 nan 0.000 0.451 223 A N -0.194 122.475 122.820 -0.252 0.000 1.908 223 A HA -0.290 4.038 4.320 0.014 0.000 0.218 223 A C 2.354 179.550 177.584 -0.646 0.000 1.181 223 A CA 2.290 54.114 52.037 -0.356 0.000 0.627 223 A CB -0.534 18.462 19.000 -0.006 0.000 0.818 223 A HN 0.535 nan 8.150 nan 0.000 0.445 224 K N -0.154 119.762 120.400 -0.806 0.000 2.032 224 K HA -0.146 4.182 4.320 0.014 0.000 0.209 224 K C 2.196 178.571 176.600 -0.375 0.000 1.048 224 K CA 1.798 57.613 56.287 -0.787 0.000 0.927 224 K CB -0.214 32.040 32.500 -0.410 0.000 0.712 224 K HN 0.450 nan 8.250 nan 0.000 0.441 225 S N 0.531 116.061 115.700 -0.283 0.000 2.368 225 S HA -0.109 4.369 4.470 0.014 0.000 0.224 225 S C 2.049 176.528 174.600 -0.201 0.000 1.029 225 S CA 1.115 59.197 58.200 -0.196 0.000 0.988 225 S CB -0.230 62.870 63.200 -0.166 0.000 0.838 225 S HN 0.526 nan 8.310 nan 0.000 0.462 226 A N 1.026 123.694 122.820 -0.253 0.000 1.930 226 A HA -0.007 4.321 4.320 0.014 0.000 0.217 226 A C 2.322 179.783 177.584 -0.205 0.000 1.175 226 A CA 1.236 53.137 52.037 -0.228 0.000 0.627 226 A CB -0.813 18.022 19.000 -0.276 0.000 0.815 226 A HN 0.334 nan 8.150 nan 0.000 0.443 227 V N -0.283 119.493 119.914 -0.230 0.000 2.427 227 V HA -0.214 3.914 4.120 0.014 0.000 0.248 227 V C 3.023 179.058 176.094 -0.099 0.000 1.051 227 V CA 1.828 64.031 62.300 -0.162 0.000 1.048 227 V CB -0.925 30.851 31.823 -0.078 0.000 0.666 227 V HN 0.613 nan 8.190 nan 0.000 0.456 228 A N -0.198 122.563 122.820 -0.099 0.000 1.898 228 A HA -0.087 4.241 4.320 0.014 0.000 0.216 228 A C 2.407 179.949 177.584 -0.070 0.000 1.181 228 A CA 1.958 53.959 52.037 -0.059 0.000 0.620 228 A CB -0.699 18.266 19.000 -0.059 0.000 0.819 228 A HN 0.558 nan 8.150 nan 0.000 0.442 229 A N -0.338 122.422 122.820 -0.101 0.000 1.902 229 A HA -0.051 4.277 4.320 0.014 0.000 0.217 229 A C 2.209 179.732 177.584 -0.101 0.000 1.181 229 A CA 1.492 53.466 52.037 -0.104 0.000 0.623 229 A CB -0.669 18.251 19.000 -0.133 0.000 0.818 229 A HN 0.609 nan 8.150 nan 0.000 0.443 230 L N -0.466 120.685 121.223 -0.120 0.000 2.012 230 L HA -0.211 4.137 4.340 0.014 0.000 0.210 230 L C 2.508 179.343 176.870 -0.059 0.000 1.073 230 L CA 2.374 57.143 54.840 -0.119 0.000 0.748 230 L CB -0.254 41.648 42.059 -0.261 0.000 0.891 230 L HN 0.453 nan 8.230 nan 0.000 0.431 231 K N -0.584 119.795 120.400 -0.035 0.000 2.209 231 K HA -0.173 4.155 4.320 0.014 0.000 0.204 231 K C 2.183 178.782 176.600 -0.003 0.000 1.048 231 K CA 1.338 57.639 56.287 0.023 0.000 0.940 231 K CB -0.069 32.457 32.500 0.043 0.000 0.729 231 K HN 0.579 nan 8.250 nan 0.000 0.451 232 S N 0.542 116.217 115.700 -0.040 0.000 2.419 232 S HA -0.146 4.332 4.470 0.014 0.000 0.233 232 S C 1.931 176.466 174.600 -0.108 0.000 1.016 232 S CA 0.758 58.924 58.200 -0.057 0.000 0.974 232 S CB -0.358 62.805 63.200 -0.062 0.000 0.786 232 S HN 0.298 nan 8.310 nan 0.000 0.492 233 L N -1.114 120.002 121.223 -0.178 0.000 1.993 233 L HA 0.036 4.385 4.340 0.014 0.000 0.206 233 L C 1.677 178.212 176.870 -0.560 0.000 1.074 233 L CA 1.535 56.112 54.840 -0.438 0.000 0.746 233 L CB -0.222 41.496 42.059 -0.567 0.000 0.896 233 L HN 0.375 nan 8.230 nan 0.000 0.435 234 Y N -1.532 118.785 120.300 0.029 0.000 2.527 234 Y HA 0.337 4.895 4.550 0.013 0.000 0.247 234 Y C 1.280 177.205 175.900 0.042 0.000 1.138 234 Y CA 0.120 58.240 58.100 0.032 0.000 1.228 234 Y CB 0.626 39.105 38.460 0.031 0.000 1.252 234 Y HN 0.245 nan 8.280 nan 0.000 0.531 235 G N 0.435 109.316 108.800 0.136 0.000 2.143 235 G HA2 -0.278 3.691 3.960 0.014 0.000 0.249 235 G HA3 -0.278 3.691 3.960 0.014 0.000 0.249 235 G C 0.172 175.154 174.900 0.137 0.000 0.981 235 G CA 0.297 45.464 45.100 0.112 0.000 0.665 235 G HN 0.224 nan 8.290 nan 0.000 0.528 236 T N 1.790 116.451 114.554 0.180 0.000 2.853 236 T HA 0.444 4.803 4.350 0.014 0.000 0.298 236 T C 0.621 175.476 174.700 0.258 0.000 0.978 236 T CA 0.785 63.019 62.100 0.223 0.000 1.152 236 T CB 1.127 70.168 68.868 0.289 0.000 0.914 236 T HN 0.281 nan 8.240 nan 0.000 0.539 237 S N 3.154 118.992 115.700 0.230 0.000 2.438 237 S HA 0.420 4.899 4.470 0.014 0.000 0.293 237 S C -0.820 173.952 174.600 0.286 0.000 1.141 237 S CA -0.593 57.740 58.200 0.222 0.000 1.080 237 S CB 0.139 63.416 63.200 0.128 0.000 0.978 237 S HN 0.505 nan 8.310 nan 0.000 0.479 238 Y N 2.033 122.392 120.300 0.098 0.000 2.409 238 Y HA 0.466 5.023 4.550 0.012 0.000 0.339 238 Y C 0.551 176.525 175.900 0.124 0.000 1.033 238 Y CA -0.917 57.248 58.100 0.108 0.000 1.094 238 Y CB 1.223 39.753 38.460 0.116 0.000 1.210 238 Y HN 0.476 nan 8.280 nan 0.000 0.456 239 K N 2.160 122.666 120.400 0.176 0.000 2.168 239 K HA 0.588 4.917 4.320 0.014 0.000 0.239 239 K C -1.584 175.137 176.600 0.202 0.000 0.999 239 K CA -0.731 55.628 56.287 0.119 0.000 0.900 239 K CB 1.524 34.004 32.500 -0.034 0.000 1.111 239 K HN 0.585 nan 8.250 nan 0.000 0.452 240 Y N -2.841 117.467 120.300 0.014 0.000 2.638 240 Y HA 0.784 5.342 4.550 0.013 0.000 0.335 240 Y C -0.300 175.560 175.900 -0.067 0.000 1.155 240 Y CA -1.051 57.046 58.100 -0.005 0.000 1.046 240 Y CB 1.586 40.086 38.460 0.067 0.000 1.303 240 Y HN 0.715 nan 8.280 nan 0.000 0.460 241 G N 0.299 109.036 108.800 -0.106 0.000 2.341 241 G HA2 0.437 4.406 3.960 0.014 0.000 0.293 241 G HA3 0.437 4.406 3.960 0.014 0.000 0.293 241 G C -1.292 172.974 174.900 -1.057 0.000 1.298 241 G CA -0.584 44.241 45.100 -0.459 0.000 0.868 241 G HN 1.365 nan 8.290 nan 0.000 0.540 242 S N -0.824 114.295 115.700 -0.969 0.000 2.579 242 S HA 0.421 4.900 4.470 0.014 0.000 0.275 242 S C 1.670 176.026 174.600 -0.408 0.000 1.345 242 S CA 0.111 57.876 58.200 -0.725 0.000 1.031 242 S CB 0.910 63.922 63.200 -0.314 0.000 0.892 242 S HN 0.696 nan 8.310 nan 0.000 0.529 243 I N 1.460 121.852 120.570 -0.296 0.000 2.163 243 I HA -0.174 4.005 4.170 0.014 0.000 0.243 243 I C 2.379 178.370 176.117 -0.210 0.000 1.085 243 I CA 1.594 62.753 61.300 -0.236 0.000 1.347 243 I CB -0.342 37.567 38.000 -0.152 0.000 1.044 243 I HN 0.737 nan 8.210 nan 0.000 0.408 244 I N 0.526 121.019 120.570 -0.128 0.000 2.394 244 I HA -0.280 3.899 4.170 0.014 0.000 0.251 244 I C 2.503 178.568 176.117 -0.086 0.000 1.136 244 I CA 1.864 63.120 61.300 -0.073 0.000 1.425 244 I CB -0.042 37.941 38.000 -0.027 0.000 1.079 244 I HN 0.391 nan 8.210 nan 0.000 0.425 245 T N -4.113 110.371 114.554 -0.118 0.000 3.067 245 T HA 0.041 4.399 4.350 0.014 0.000 0.257 245 T C 1.455 176.077 174.700 -0.130 0.000 1.105 245 T CA 1.078 63.114 62.100 -0.106 0.000 1.104 245 T CB -0.121 68.686 68.868 -0.102 0.000 0.925 245 T HN 0.218 nan 8.240 nan 0.000 0.498 246 T N 1.665 116.112 114.554 -0.179 0.000 3.042 246 T HA 0.372 4.730 4.350 0.014 0.000 0.245 246 T C 1.790 176.372 174.700 -0.197 0.000 1.029 246 T CA 0.656 62.644 62.100 -0.188 0.000 1.120 246 T CB 0.013 68.747 68.868 -0.223 0.000 0.917 246 T HN 0.635 nan 8.240 nan 0.000 0.467 247 I N -1.805 118.592 120.570 -0.288 0.000 3.518 247 I HA 0.465 4.643 4.170 0.014 0.000 0.260 247 I C -0.244 175.726 176.117 -0.246 0.000 1.148 247 I CA -0.569 60.493 61.300 -0.395 0.000 1.440 247 I CB 0.750 38.280 38.000 -0.784 0.000 1.485 247 I HN 0.260 nan 8.210 nan 0.000 0.456 248 Y N -0.236 120.037 120.300 -0.045 0.000 2.841 248 Y HA 0.305 4.863 4.550 0.012 0.000 0.373 248 Y C -0.815 175.076 175.900 -0.016 0.000 1.170 248 Y CA -1.244 56.838 58.100 -0.030 0.000 1.196 248 Y CB 0.028 38.473 38.460 -0.025 0.000 1.433 248 Y HN 0.187 nan 8.280 nan 0.000 0.479 249 Q N 1.773 121.708 119.800 0.224 0.000 2.300 249 Q HA 0.579 4.927 4.340 0.014 0.000 0.280 249 Q C -0.935 175.224 176.000 0.265 0.000 1.033 249 Q CA 0.448 56.353 55.803 0.171 0.000 0.903 249 Q CB 0.693 29.495 28.738 0.106 0.000 1.195 249 Q HN 0.917 nan 8.270 nan 0.000 0.386 250 A N 3.423 126.382 122.820 0.231 0.000 2.408 250 A HA 0.551 4.880 4.320 0.014 0.000 0.295 250 A C -0.848 176.862 177.584 0.210 0.000 1.040 250 A CA -0.521 51.661 52.037 0.242 0.000 0.707 250 A CB 1.580 20.759 19.000 0.298 0.000 1.235 250 A HN 0.802 nan 8.150 nan 0.000 0.418 251 S N 1.041 116.844 115.700 0.170 0.000 2.718 251 S HA 0.737 5.215 4.470 0.014 0.000 0.300 251 S C 0.869 175.546 174.600 0.129 0.000 1.117 251 S CA 0.064 58.352 58.200 0.147 0.000 1.002 251 S CB 1.291 64.543 63.200 0.087 0.000 1.092 251 S HN 2.589 nan 8.310 nan 0.000 0.542 252 G N -0.016 108.844 108.800 0.100 0.000 2.305 252 G HA2 0.003 3.972 3.960 0.014 0.000 0.287 252 G HA3 0.003 3.972 3.960 0.014 0.000 0.287 252 G C 0.421 175.514 174.900 0.323 0.000 1.036 252 G CA 0.019 45.258 45.100 0.230 0.000 0.887 252 G HN 1.295 nan 8.290 nan 0.000 0.505 253 G N -0.915 107.997 108.800 0.187 0.000 2.437 253 G HA2 0.678 4.647 3.960 0.014 0.000 0.319 253 G HA3 0.678 4.647 3.960 0.014 0.000 0.319 253 G C 1.133 175.856 174.900 -0.295 0.000 1.158 253 G CA 0.708 45.840 45.100 0.053 0.000 0.899 253 G HN 1.136 nan 8.290 nan 0.000 0.502 254 S N 0.973 116.256 115.700 -0.696 0.000 2.348 254 S HA -0.207 4.272 4.470 0.014 0.000 0.221 254 S C 2.322 176.536 174.600 -0.643 0.000 1.033 254 S CA 1.598 59.003 58.200 -1.326 0.000 1.010 254 S CB -0.613 62.088 63.200 -0.832 0.000 0.891 254 S HN 0.864 nan 8.310 nan 0.000 0.442 255 I N -0.169 120.268 120.570 -0.221 0.000 2.761 255 I HA 0.038 4.217 4.170 0.014 0.000 0.261 255 I C 1.346 177.450 176.117 -0.021 0.000 1.198 255 I CA 1.249 62.487 61.300 -0.103 0.000 1.482 255 I CB -0.422 37.623 38.000 0.074 0.000 1.100 255 I HN -0.039 nan 8.210 nan 0.000 0.445 256 D N 1.024 121.475 120.400 0.084 0.000 2.117 256 D HA -0.197 4.451 4.640 0.014 0.000 0.198 256 D C 1.618 178.073 176.300 0.258 0.000 0.982 256 D CA 1.470 55.669 54.000 0.332 0.000 0.828 256 D CB -0.395 40.668 40.800 0.439 0.000 0.967 256 D HN 0.670 nan 8.370 nan 0.000 0.464 257 W N 2.036 123.289 121.300 -0.079 0.000 2.379 257 W HA -0.219 4.459 4.660 0.029 0.000 0.307 257 W C 2.619 179.035 176.519 -0.172 0.000 1.200 257 W CA 2.735 60.026 57.345 -0.090 0.000 1.297 257 W CB -0.413 29.026 29.460 -0.036 0.000 1.140 257 W HN 0.009 nan 8.180 nan 0.000 0.507 258 S N -0.877 114.587 115.700 -0.394 0.000 2.368 258 S HA -0.339 4.139 4.470 0.014 0.000 0.225 258 S C 1.892 176.234 174.600 -0.430 0.000 1.030 258 S CA 1.377 59.143 58.200 -0.724 0.000 0.999 258 S CB -1.586 60.985 63.200 -1.049 0.000 0.844 258 S HN 0.484 nan 8.310 nan 0.000 0.459 259 Y N 3.250 123.367 120.300 -0.304 0.000 2.181 259 Y HA -0.072 4.485 4.550 0.012 0.000 0.288 259 Y C 2.055 177.852 175.900 -0.171 0.000 1.146 259 Y CA 1.858 59.836 58.100 -0.204 0.000 1.164 259 Y CB -0.610 37.743 38.460 -0.179 0.000 0.982 259 Y HN 0.229 nan 8.280 nan 0.000 0.515 260 N N -0.132 118.525 118.700 -0.071 0.000 2.453 260 N HA -0.125 4.623 4.740 0.014 0.000 0.183 260 N C 1.280 176.594 175.510 -0.326 0.000 1.041 260 N CA 0.923 53.900 53.050 -0.123 0.000 0.900 260 N CB -0.219 38.266 38.487 -0.004 0.000 0.961 260 N HN 0.458 nan 8.380 nan 0.000 0.443 261 Q N -0.676 118.805 119.800 -0.531 0.000 2.451 261 Q HA 0.187 4.535 4.340 0.014 0.000 0.206 261 Q C 1.033 176.829 176.000 -0.341 0.000 0.947 261 Q CA 0.505 55.999 55.803 -0.514 0.000 0.937 261 Q CB 0.049 28.305 28.738 -0.803 0.000 1.025 261 Q HN 0.409 nan 8.270 nan 0.000 0.511 262 G N 0.849 109.430 108.800 -0.366 0.000 2.148 262 G HA2 -0.219 3.749 3.960 0.014 0.000 0.203 262 G HA3 -0.219 3.749 3.960 0.014 0.000 0.203 262 G C 0.056 174.800 174.900 -0.259 0.000 0.993 262 G CA -0.274 44.635 45.100 -0.318 0.000 0.661 262 G HN 0.320 nan 8.290 nan 0.000 0.518 263 I N 1.315 121.740 120.570 -0.241 0.000 2.294 263 I HA 0.222 4.400 4.170 0.014 0.000 0.295 263 I C 1.533 177.598 176.117 -0.087 0.000 1.098 263 I CA -0.196 61.068 61.300 -0.060 0.000 1.277 263 I CB 1.189 39.223 38.000 0.057 0.000 1.434 263 I HN 0.148 nan 8.210 nan 0.000 0.498 264 K N 4.990 125.300 120.400 -0.149 0.000 2.025 264 K HA -0.107 4.221 4.320 0.014 0.000 0.207 264 K C 0.198 176.663 176.600 -0.224 0.000 1.049 264 K CA 1.359 57.465 56.287 -0.302 0.000 0.933 264 K CB 0.118 32.269 32.500 -0.582 0.000 0.714 264 K HN 0.438 nan 8.250 nan 0.000 0.438 265 Y N 1.301 121.725 120.300 0.206 0.000 2.667 265 Y HA 0.195 4.752 4.550 0.012 0.000 0.340 265 Y C -0.573 175.497 175.900 0.283 0.000 1.303 265 Y CA -0.368 57.904 58.100 0.287 0.000 1.769 265 Y CB 0.389 39.109 38.460 0.434 0.000 1.804 265 Y HN -0.151 nan 8.280 nan 0.000 0.451 266 S N 2.930 118.639 115.700 0.016 0.000 2.474 266 S HA 0.657 5.136 4.470 0.014 0.000 0.321 266 S C -0.887 173.573 174.600 -0.233 0.000 1.080 266 S CA -0.534 57.732 58.200 0.109 0.000 1.106 266 S CB 0.267 63.530 63.200 0.105 0.000 0.984 266 S HN 0.295 nan 8.310 nan 0.000 0.464 267 F N 0.685 120.832 119.950 0.328 0.000 2.588 267 F HA 0.461 4.995 4.527 0.011 0.000 0.310 267 F C 0.405 176.377 175.800 0.287 0.000 1.082 267 F CA -0.728 57.416 58.000 0.239 0.000 0.929 267 F CB 2.166 41.275 39.000 0.182 0.000 1.254 267 F HN 0.200 nan 8.300 nan 0.000 0.455 268 T N 2.897 117.668 114.554 0.362 0.000 2.770 268 T HA 0.491 4.849 4.350 0.014 0.000 0.283 268 T C -0.852 174.017 174.700 0.282 0.000 0.988 268 T CA -0.382 61.923 62.100 0.341 0.000 0.957 268 T CB 0.259 69.223 68.868 0.160 0.000 0.930 268 T HN 0.166 nan 8.240 nan 0.000 0.443 269 F N 2.434 122.581 119.950 0.328 0.000 2.384 269 F HA 0.376 4.911 4.527 0.013 0.000 0.338 269 F C 1.086 177.069 175.800 0.305 0.000 1.103 269 F CA -0.645 57.552 58.000 0.329 0.000 1.157 269 F CB 0.995 40.198 39.000 0.338 0.000 1.167 269 F HN 0.321 nan 8.300 nan 0.000 0.529 270 E N 4.709 125.157 120.200 0.413 0.000 2.145 270 E HA 0.319 4.677 4.350 0.014 0.000 0.262 270 E C -0.299 176.467 176.600 0.276 0.000 0.883 270 E CA -0.286 56.286 56.400 0.287 0.000 0.748 270 E CB 1.691 31.446 29.700 0.091 0.000 1.140 270 E HN 0.507 nan 8.360 nan 0.000 0.417 271 L N 1.403 122.832 121.223 0.343 0.000 2.540 271 L HA 0.368 4.717 4.340 0.014 0.000 0.215 271 L C 1.308 178.309 176.870 0.219 0.000 1.204 271 L CA -0.725 54.321 54.840 0.343 0.000 0.841 271 L CB 0.216 42.461 42.059 0.310 0.000 1.420 271 L HN 0.257 nan 8.230 nan 0.000 0.519 272 R N 0.438 121.068 120.500 0.216 0.000 2.756 272 R HA -0.013 4.335 4.340 0.014 0.000 0.264 272 R C -0.631 175.762 176.300 0.155 0.000 1.026 272 R CA -0.142 56.050 56.100 0.153 0.000 1.121 272 R CB 0.209 30.595 30.300 0.144 0.000 0.999 272 R HN 0.623 nan 8.270 nan 0.000 0.449 273 D N -0.745 119.696 120.400 0.068 0.000 2.443 273 D HA 0.026 4.675 4.640 0.014 0.000 0.249 273 D C 0.758 177.098 176.300 0.066 0.000 1.218 273 D CA -0.263 53.760 54.000 0.039 0.000 1.108 273 D CB -0.316 40.493 40.800 0.014 0.000 1.197 273 D HN 0.480 nan 8.370 nan 0.000 0.600 274 T N -5.349 109.212 114.554 0.012 0.000 3.134 274 T HA 0.542 4.900 4.350 0.014 0.000 0.260 274 T C 1.146 175.874 174.700 0.047 0.000 1.027 274 T CA 0.279 62.423 62.100 0.072 0.000 0.913 274 T CB -0.105 68.772 68.868 0.016 0.000 1.046 274 T HN 0.893 nan 8.240 nan 0.000 0.553 275 G N 0.516 109.197 108.800 -0.198 0.000 2.551 275 G HA2 -0.237 3.732 3.960 0.014 0.000 0.186 275 G HA3 -0.237 3.732 3.960 0.014 0.000 0.186 275 G C 0.962 175.656 174.900 -0.342 0.000 1.002 275 G CA 0.342 45.262 45.100 -0.299 0.000 0.723 275 G HN 0.400 nan 8.290 nan 0.000 0.481 276 R N -0.404 119.901 120.500 -0.326 0.000 2.080 276 R HA 0.002 4.350 4.340 0.014 0.000 0.236 276 R C 2.181 178.134 176.300 -0.579 0.000 1.137 276 R CA 2.611 58.441 56.100 -0.449 0.000 0.943 276 R CB -0.885 29.103 30.300 -0.519 0.000 0.846 276 R HN 0.654 nan 8.270 nan 0.000 0.431 277 Y N -1.182 118.975 120.300 -0.237 0.000 2.524 277 Y HA 0.416 4.974 4.550 0.014 0.000 0.270 277 Y C 1.998 177.669 175.900 -0.383 0.000 1.094 277 Y CA 0.193 58.155 58.100 -0.229 0.000 1.276 277 Y CB -0.188 38.185 38.460 -0.144 0.000 1.130 277 Y HN 0.612 nan 8.280 nan 0.000 0.536 278 G N 0.983 109.423 108.800 -0.600 0.000 2.596 278 G HA2 -0.390 3.578 3.960 0.014 0.000 0.304 278 G HA3 -0.390 3.578 3.960 0.014 0.000 0.304 278 G C 0.792 175.281 174.900 -0.685 0.000 1.189 278 G CA 0.721 44.998 45.100 -1.370 0.000 0.986 278 G HN 0.202 nan 8.290 nan 0.000 0.548 279 F N 0.135 120.024 119.950 -0.101 0.000 2.502 279 F HA 0.242 4.779 4.527 0.016 0.000 0.298 279 F C 2.079 177.818 175.800 -0.101 0.000 1.111 279 F CA 0.671 58.681 58.000 0.016 0.000 1.445 279 F CB -0.155 38.859 39.000 0.025 0.000 1.081 279 F HN 0.093 nan 8.300 nan 0.000 0.558 280 L N 1.098 122.331 121.223 0.017 0.000 2.968 280 L HA 0.194 4.543 4.340 0.014 0.000 0.235 280 L C -0.033 176.819 176.870 -0.030 0.000 1.323 280 L CA -0.584 54.218 54.840 -0.062 0.000 1.159 280 L CB -1.566 40.465 42.059 -0.047 0.000 1.523 280 L HN 0.005 nan 8.230 nan 0.000 0.468 281 L N 2.552 123.795 121.223 0.033 0.000 2.513 281 L HA 0.204 4.553 4.340 0.014 0.000 0.272 281 L C -1.839 175.056 176.870 0.041 0.000 1.187 281 L CA -0.797 54.065 54.840 0.038 0.000 0.895 281 L CB 0.089 42.236 42.059 0.147 0.000 1.147 281 L HN 0.120 nan 8.230 nan 0.000 0.483 282 P HA 0.039 nan 4.420 nan 0.000 0.267 282 P C -0.034 177.265 177.300 -0.001 0.000 1.200 282 P CA 0.167 63.181 63.100 -0.144 0.000 0.772 282 P CB 0.728 32.204 31.700 -0.374 0.000 0.855 283 A N 2.676 125.504 122.820 0.013 0.000 2.024 283 A HA -0.179 4.149 4.320 0.014 0.000 0.220 283 A C 2.054 179.512 177.584 -0.210 0.000 1.164 283 A CA 2.033 53.922 52.037 -0.246 0.000 0.643 283 A CB -1.559 17.285 19.000 -0.260 0.000 0.806 283 A HN 0.613 nan 8.150 nan 0.000 0.451 284 S N -0.578 115.039 115.700 -0.139 0.000 2.469 284 S HA -0.178 4.301 4.470 0.014 0.000 0.238 284 S C 1.520 176.041 174.600 -0.132 0.000 0.998 284 S CA 1.263 59.388 58.200 -0.124 0.000 0.957 284 S CB -0.377 62.762 63.200 -0.101 0.000 0.764 284 S HN 0.725 nan 8.310 nan 0.000 0.514 285 Q N 0.002 119.727 119.800 -0.124 0.000 2.360 285 Q HA 0.344 4.693 4.340 0.014 0.000 0.202 285 Q C 1.538 177.466 176.000 -0.121 0.000 0.915 285 Q CA -0.046 55.690 55.803 -0.112 0.000 0.943 285 Q CB -0.161 28.544 28.738 -0.056 0.000 1.064 285 Q HN 0.599 nan 8.270 nan 0.000 0.511 286 I N 0.659 121.131 120.570 -0.162 0.000 2.099 286 I HA -0.307 3.872 4.170 0.014 0.000 0.239 286 I C 2.007 177.982 176.117 -0.237 0.000 1.066 286 I CA 1.119 62.308 61.300 -0.184 0.000 1.324 286 I CB -0.209 37.630 38.000 -0.268 0.000 1.037 286 I HN 0.236 nan 8.210 nan 0.000 0.401 287 I N 0.727 121.149 120.570 -0.246 0.000 2.142 287 I HA -0.167 4.011 4.170 0.014 0.000 0.240 287 I C -0.114 175.778 176.117 -0.375 0.000 1.078 287 I CA 2.035 63.116 61.300 -0.364 0.000 1.343 287 I CB -2.871 35.026 38.000 -0.173 0.000 1.046 287 I HN 0.144 nan 8.210 nan 0.000 0.405 288 P HA -0.097 nan 4.420 nan 0.000 0.216 288 P C 1.818 179.074 177.300 -0.073 0.000 1.150 288 P CA 1.616 64.589 63.100 -0.212 0.000 0.837 288 P CB -0.191 31.216 31.700 -0.489 0.000 0.786 289 T N -0.541 113.948 114.554 -0.109 0.000 2.708 289 T HA -0.133 4.226 4.350 0.014 0.000 0.266 289 T C 1.904 176.551 174.700 -0.089 0.000 1.037 289 T CA 1.763 63.848 62.100 -0.025 0.000 1.146 289 T CB -0.912 67.955 68.868 -0.002 0.000 0.865 289 T HN 0.054 nan 8.240 nan 0.000 0.435 290 A N 1.147 123.784 122.820 -0.306 0.000 1.898 290 A HA -0.126 4.203 4.320 0.014 0.000 0.216 290 A C 2.292 179.603 177.584 -0.456 0.000 1.181 290 A CA 1.393 53.167 52.037 -0.438 0.000 0.620 290 A CB -0.638 17.870 19.000 -0.821 0.000 0.819 290 A HN 0.514 nan 8.150 nan 0.000 0.442 291 Q N -0.338 119.045 119.800 -0.694 0.000 2.045 291 Q HA -0.264 4.085 4.340 0.014 0.000 0.206 291 Q C 2.189 178.252 176.000 0.104 0.000 0.991 291 Q CA 1.998 57.633 55.803 -0.280 0.000 0.851 291 Q CB -0.294 28.400 28.738 -0.073 0.000 0.911 291 Q HN 0.963 nan 8.270 nan 0.000 0.418 292 E N -0.311 119.946 120.200 0.094 0.000 2.106 292 E HA -0.138 4.221 4.350 0.014 0.000 0.192 292 E C 1.736 178.381 176.600 0.076 0.000 0.984 292 E CA 1.561 58.016 56.400 0.091 0.000 0.806 292 E CB -0.258 29.526 29.700 0.140 0.000 0.750 292 E HN 0.131 nan 8.360 nan 0.000 0.458 293 T N 1.249 115.874 114.554 0.118 0.000 2.788 293 T HA -0.183 4.175 4.350 0.014 0.000 0.268 293 T C 1.267 176.068 174.700 0.168 0.000 1.044 293 T CA 1.259 63.430 62.100 0.117 0.000 1.139 293 T CB -0.539 68.409 68.868 0.133 0.000 0.867 293 T HN 0.472 nan 8.240 nan 0.000 0.454 294 W N 1.687 123.070 121.300 0.137 0.000 2.342 294 W HA -0.153 4.513 4.660 0.010 0.000 0.297 294 W C 1.386 177.864 176.519 -0.070 0.000 1.213 294 W CA 0.464 57.794 57.345 -0.025 0.000 1.251 294 W CB -0.626 28.922 29.460 0.146 0.000 1.136 294 W HN 0.150 nan 8.180 nan 0.000 0.526 295 L N 1.979 123.055 121.223 -0.245 0.000 2.046 295 L HA -0.063 4.285 4.340 0.014 0.000 0.208 295 L C 2.976 179.664 176.870 -0.304 0.000 1.077 295 L CA 2.466 57.087 54.840 -0.365 0.000 0.747 295 L CB -1.657 40.317 42.059 -0.142 0.000 0.896 295 L HN 0.116 nan 8.230 nan 0.000 0.432 296 G N -1.564 107.140 108.800 -0.160 0.000 2.402 296 G HA2 -0.165 3.804 3.960 0.014 0.000 0.216 296 G HA3 -0.165 3.804 3.960 0.014 0.000 0.216 296 G C 1.642 176.520 174.900 -0.037 0.000 1.162 296 G CA 0.956 46.024 45.100 -0.054 0.000 0.777 296 G HN 0.270 nan 8.290 nan 0.000 0.539 297 V N 0.682 120.520 119.914 -0.128 0.000 2.358 297 V HA -0.102 4.027 4.120 0.014 0.000 0.246 297 V C 2.668 178.596 176.094 -0.277 0.000 1.047 297 V CA 1.516 63.731 62.300 -0.143 0.000 1.035 297 V CB -0.428 31.262 31.823 -0.220 0.000 0.658 297 V HN 0.339 nan 8.190 nan 0.000 0.452 298 L N 0.154 121.028 121.223 -0.581 0.000 2.079 298 L HA -0.175 4.174 4.340 0.014 0.000 0.210 298 L C 2.429 179.096 176.870 -0.338 0.000 1.081 298 L CA 2.460 56.920 54.840 -0.633 0.000 0.752 298 L CB -1.008 40.388 42.059 -1.104 0.000 0.896 298 L HN 0.353 nan 8.230 nan 0.000 0.433 299 T N -0.166 114.215 114.554 -0.289 0.000 2.746 299 T HA -0.157 4.202 4.350 0.014 0.000 0.267 299 T C 1.948 176.553 174.700 -0.158 0.000 1.039 299 T CA 2.015 63.996 62.100 -0.198 0.000 1.142 299 T CB -0.315 68.438 68.868 -0.192 0.000 0.866 299 T HN 0.342 nan 8.240 nan 0.000 0.444 300 I N 0.650 121.122 120.570 -0.164 0.000 2.252 300 I HA -0.160 4.019 4.170 0.014 0.000 0.245 300 I C 2.533 178.600 176.117 -0.083 0.000 1.102 300 I CA 1.296 62.513 61.300 -0.138 0.000 1.385 300 I CB -0.375 37.550 38.000 -0.125 0.000 1.064 300 I HN 0.235 nan 8.210 nan 0.000 0.414 301 M N -0.018 119.535 119.600 -0.077 0.000 2.159 301 M HA -0.226 4.262 4.480 0.014 0.000 0.263 301 M C 2.134 178.383 176.300 -0.085 0.000 1.063 301 M CA 1.818 57.083 55.300 -0.058 0.000 1.110 301 M CB -0.476 32.091 32.600 -0.056 0.000 1.374 301 M HN 0.195 nan 8.290 nan 0.000 0.411 302 E N -0.881 119.261 120.200 -0.095 0.000 2.106 302 E HA -0.237 4.122 4.350 0.014 0.000 0.192 302 E C 1.829 178.373 176.600 -0.093 0.000 0.984 302 E CA 1.213 57.562 56.400 -0.085 0.000 0.806 302 E CB -0.191 29.460 29.700 -0.082 0.000 0.750 302 E HN 0.548 nan 8.360 nan 0.000 0.458 303 H N -0.032 118.922 119.070 -0.193 0.000 2.428 303 H HA -0.027 4.537 4.556 0.013 0.000 0.296 303 H C 1.917 177.028 175.328 -0.363 0.000 1.062 303 H CA 1.828 57.735 56.048 -0.234 0.000 1.350 303 H CB 0.109 29.730 29.762 -0.235 0.000 1.403 303 H HN -0.013 nan 8.280 nan 0.000 0.533 304 T N 0.090 114.413 114.554 -0.384 0.000 2.746 304 T HA -0.089 4.270 4.350 0.014 0.000 0.267 304 T C 1.120 175.710 174.700 -0.184 0.000 1.039 304 T CA 0.989 62.839 62.100 -0.417 0.000 1.142 304 T CB -0.311 68.446 68.868 -0.185 0.000 0.866 304 T HN 0.103 nan 8.240 nan 0.000 0.444 305 V N 0.000 119.831 119.914 -0.139 0.000 2.409 305 V HA 0.000 4.128 4.120 0.014 0.000 0.244 305 V CA 0.000 62.247 62.300 -0.088 0.000 1.235 305 V CB 0.000 31.780 31.823 -0.071 0.000 1.184 305 V HN 0.000 nan 8.190 nan 0.000 0.556