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 3e6a_1_A DATA FIRST_RESID 3 DATA SEQUENCE KIKIGINGFG RIGRLVARVA LQSEDVELVA VNDPFITTDY MTYMFKYDTV DATA SEQUENCE HGQWKHSDIK IKDSKTLLLG EKPVTVFGIR NPDEIPWAEA GAEYVVESTG DATA SEQUENCE VFTDKEKAAA HLKGGAKKVV ISAPSKDAPM FVCGVNEDKY TSDIDIVSNA DATA SEQUENCE SCTTNCLAPL AKVIHDNFGI IEGLMTTVHA ITATQKTVDG PSSKDWRGGR DATA SEQUENCE AASFNIIPSS TGAAKAVGKV LPDLNGKLTG MSFRVPTVDV SVVDLTVRIE DATA SEQUENCE KAASYDAIKS AIKSASEGKL KGIIGYVEED LVSTDFVGDS RSSIFDAKAG DATA SEQUENCE IALNDNFVKL VAWYDNEWGY SNRVIDLIRH MAKT 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.634 176.600 0.057 0.000 0.988 3 K CA 0.000 56.313 56.287 0.044 0.000 0.838 3 K CB 0.000 32.522 32.500 0.037 0.000 1.064 4 I N 3.663 124.272 120.570 0.064 0.000 2.291 4 I HA 0.184 4.351 4.170 -0.005 0.000 0.290 4 I C -0.465 175.714 176.117 0.102 0.000 1.050 4 I CA 0.016 61.375 61.300 0.098 0.000 1.245 4 I CB 1.173 39.230 38.000 0.094 0.000 1.405 4 I HN -0.058 nan 8.210 nan 0.000 0.478 5 K N 7.526 127.991 120.400 0.109 0.000 2.174 5 K HA 0.723 5.040 4.320 -0.005 0.000 0.275 5 K C -0.231 176.448 176.600 0.132 0.000 1.015 5 K CA -0.451 55.897 56.287 0.101 0.000 0.933 5 K CB 1.492 34.042 32.500 0.083 0.000 1.025 5 K HN 0.617 nan 8.250 nan 0.000 0.463 6 I N -2.826 117.812 120.570 0.113 0.000 3.354 6 I HA 0.788 4.955 4.170 -0.005 0.000 0.316 6 I C -0.619 175.552 176.117 0.090 0.000 1.182 6 I CA -1.134 60.228 61.300 0.104 0.000 0.942 6 I CB 2.522 40.570 38.000 0.080 0.000 1.299 6 I HN 0.577 nan 8.210 nan 0.000 0.473 7 G N 1.876 110.675 108.800 -0.002 0.000 2.746 7 G HA2 0.690 4.647 3.960 -0.005 0.000 0.297 7 G HA3 0.690 4.647 3.960 -0.005 0.000 0.297 7 G C -1.388 173.433 174.900 -0.131 0.000 1.426 7 G CA -0.806 44.322 45.100 0.046 0.000 0.989 7 G HN 0.792 nan 8.290 nan 0.000 0.520 8 I N 0.538 121.196 120.570 0.147 0.000 2.406 8 I HA 0.475 4.641 4.170 -0.005 0.000 0.290 8 I C -0.636 175.715 176.117 0.389 0.000 0.999 8 I CA -1.174 60.212 61.300 0.143 0.000 1.124 8 I CB 2.169 40.281 38.000 0.187 0.000 1.289 8 I HN 0.294 nan 8.210 nan 0.000 0.441 9 N N 4.631 123.512 118.700 0.302 0.000 2.421 9 N HA 0.490 5.227 4.740 -0.005 0.000 0.285 9 N C -0.067 175.679 175.510 0.393 0.000 1.027 9 N CA 0.489 53.841 53.050 0.504 0.000 0.918 9 N CB 1.905 40.732 38.487 0.566 0.000 1.152 9 N HN 1.048 nan 8.380 nan 0.000 0.485 10 G N 2.828 111.872 108.800 0.407 0.000 3.391 10 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.675 10 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.675 10 G C -0.687 174.424 174.900 0.352 0.000 0.899 10 G CA -0.537 44.776 45.100 0.354 0.000 0.755 10 G HN 0.577 nan 8.290 nan 0.000 0.475 11 F N 4.566 124.632 119.950 0.194 0.000 2.611 11 F HA 0.551 5.074 4.527 -0.005 0.000 0.321 11 F C 1.177 177.061 175.800 0.140 0.000 1.208 11 F CA 0.180 58.275 58.000 0.158 0.000 1.249 11 F CB -0.066 39.020 39.000 0.144 0.000 1.514 11 F HN 0.710 nan 8.300 nan 0.000 0.561 12 G N 1.626 110.446 108.800 0.032 0.000 2.509 12 G HA2 0.153 4.110 3.960 -0.005 0.000 0.269 12 G HA3 0.153 4.110 3.960 -0.005 0.000 0.269 12 G C 0.942 175.775 174.900 -0.112 0.000 1.416 12 G CA -0.447 44.657 45.100 0.007 0.000 1.052 12 G HN 0.227 nan 8.290 nan 0.000 0.542 13 R N -0.729 119.751 120.500 -0.032 0.000 2.109 13 R HA -0.075 4.262 4.340 -0.005 0.000 0.227 13 R C 2.576 178.853 176.300 -0.039 0.000 1.132 13 R CA 1.249 57.341 56.100 -0.014 0.000 0.907 13 R CB -1.388 28.949 30.300 0.061 0.000 0.825 13 R HN 0.583 nan 8.270 nan 0.000 0.432 14 I N 0.491 121.070 120.570 0.015 0.000 2.143 14 I HA -0.291 3.876 4.170 -0.005 0.000 0.245 14 I C 2.527 178.605 176.117 -0.065 0.000 1.068 14 I CA 1.901 63.217 61.300 0.026 0.000 1.326 14 I CB -0.932 37.133 38.000 0.108 0.000 1.028 14 I HN 0.373 nan 8.210 nan 0.000 0.412 15 G N 0.489 109.230 108.800 -0.098 0.000 2.440 15 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.218 15 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.218 15 G C 1.833 176.509 174.900 -0.375 0.000 1.154 15 G CA 0.619 45.624 45.100 -0.159 0.000 0.767 15 G HN 0.324 nan 8.290 nan 0.000 0.552 16 R N -0.341 119.774 120.500 -0.642 0.000 2.075 16 R HA 0.169 4.506 4.340 -0.005 0.000 0.226 16 R C 2.640 178.806 176.300 -0.222 0.000 1.114 16 R CA 0.633 56.266 56.100 -0.778 0.000 0.972 16 R CB -0.427 29.384 30.300 -0.815 0.000 0.869 16 R HN 0.342 nan 8.270 nan 0.000 0.437 17 L N 0.276 121.423 121.223 -0.127 0.000 2.156 17 L HA -0.082 4.255 4.340 -0.005 0.000 0.208 17 L C 2.288 179.065 176.870 -0.156 0.000 1.095 17 L CA 0.584 55.426 54.840 0.004 0.000 0.770 17 L CB -0.280 41.834 42.059 0.093 0.000 0.914 17 L HN -0.009 nan 8.230 nan 0.000 0.439 18 V N -0.005 119.811 119.914 -0.164 0.000 2.970 18 V HA -0.169 3.948 4.120 -0.005 0.000 0.260 18 V C 2.464 178.514 176.094 -0.074 0.000 1.100 18 V CA 1.502 63.700 62.300 -0.171 0.000 1.122 18 V CB -0.064 31.682 31.823 -0.130 0.000 0.721 18 V HN 0.445 nan 8.190 nan 0.000 0.483 19 A N -0.313 122.503 122.820 -0.006 0.000 1.911 19 A HA -0.053 4.264 4.320 -0.005 0.000 0.212 19 A C 2.274 179.949 177.584 0.152 0.000 1.189 19 A CA 0.712 52.812 52.037 0.107 0.000 0.639 19 A CB -0.359 18.788 19.000 0.245 0.000 0.839 19 A HN 0.432 nan 8.150 nan 0.000 0.449 20 R N -0.291 120.304 120.500 0.158 0.000 2.200 20 R HA -0.093 4.244 4.340 -0.005 0.000 0.234 20 R C 1.839 178.368 176.300 0.382 0.000 1.127 20 R CA 1.314 57.570 56.100 0.260 0.000 0.989 20 R CB -0.433 30.110 30.300 0.405 0.000 0.869 20 R HN 0.423 nan 8.270 nan 0.000 0.459 21 V N 0.511 120.518 119.914 0.155 0.000 2.256 21 V HA -0.146 3.970 4.120 -0.005 0.000 0.240 21 V C 2.387 178.534 176.094 0.087 0.000 1.036 21 V CA 1.812 64.157 62.300 0.075 0.000 1.008 21 V CB -0.769 30.974 31.823 -0.134 0.000 0.648 21 V HN 0.351 nan 8.190 nan 0.000 0.453 22 A N -0.225 122.624 122.820 0.049 0.000 2.042 22 A HA -0.210 4.107 4.320 -0.005 0.000 0.222 22 A C 2.030 179.671 177.584 0.094 0.000 1.167 22 A CA 1.973 54.041 52.037 0.052 0.000 0.649 22 A CB -0.552 18.470 19.000 0.036 0.000 0.809 22 A HN 0.448 nan 8.150 nan 0.000 0.457 23 L N -1.177 120.136 121.223 0.151 0.000 2.209 23 L HA -0.020 4.317 4.340 -0.005 0.000 0.207 23 L C 2.311 179.298 176.870 0.197 0.000 1.094 23 L CA 1.529 56.489 54.840 0.200 0.000 0.790 23 L CB -0.517 41.714 42.059 0.286 0.000 0.932 23 L HN 0.441 nan 8.230 nan 0.000 0.447 24 Q N -1.061 118.841 119.800 0.170 0.000 2.319 24 Q HA 0.154 4.491 4.340 -0.005 0.000 0.202 24 Q C 0.614 176.657 176.000 0.072 0.000 0.896 24 Q CA -0.028 55.786 55.803 0.019 0.000 0.942 24 Q CB 0.513 29.191 28.738 -0.101 0.000 1.083 24 Q HN 0.506 nan 8.270 nan 0.000 0.510 25 S N -0.390 115.360 115.700 0.084 0.000 2.722 25 S HA 0.311 4.778 4.470 -0.005 0.000 0.292 25 S C 0.291 174.928 174.600 0.062 0.000 1.135 25 S CA -0.768 57.470 58.200 0.063 0.000 1.003 25 S CB 1.431 64.656 63.200 0.041 0.000 1.067 25 S HN 0.138 nan 8.310 nan 0.000 0.546 26 E N -0.559 119.670 120.200 0.048 0.000 2.693 26 E HA 0.190 4.537 4.350 -0.005 0.000 0.214 26 E C -0.487 176.133 176.600 0.033 0.000 0.990 26 E CA 0.032 56.459 56.400 0.045 0.000 1.047 26 E CB 0.486 30.212 29.700 0.044 0.000 1.039 26 E HN 0.635 nan 8.360 nan 0.000 0.475 27 D N -0.183 120.232 120.400 0.026 0.000 2.652 27 D HA 0.031 4.667 4.640 -0.005 0.000 0.261 27 D C -0.000 176.311 176.300 0.018 0.000 1.024 27 D CA 0.415 54.424 54.000 0.015 0.000 0.958 27 D CB 0.917 41.716 40.800 -0.002 0.000 1.113 27 D HN -0.020 nan 8.370 nan 0.000 0.471 28 V N 0.220 120.143 119.914 0.016 0.000 2.769 28 V HA 0.476 4.593 4.120 -0.005 0.000 0.312 28 V C -1.321 174.796 176.094 0.038 0.000 1.058 28 V CA -0.595 61.718 62.300 0.021 0.000 0.952 28 V CB 1.886 33.706 31.823 -0.006 0.000 1.019 28 V HN 0.109 nan 8.190 nan 0.000 0.445 29 E N 4.472 124.701 120.200 0.048 0.000 2.234 29 E HA 0.425 4.771 4.350 -0.005 0.000 0.266 29 E C -1.507 175.127 176.600 0.056 0.000 0.877 29 E CA -0.742 55.690 56.400 0.053 0.000 0.758 29 E CB 1.996 31.728 29.700 0.053 0.000 1.170 29 E HN 0.824 nan 8.360 nan 0.000 0.415 30 L N 5.566 126.818 121.223 0.049 0.000 2.331 30 L HA 0.244 4.581 4.340 -0.005 0.000 0.278 30 L C 0.610 177.504 176.870 0.040 0.000 1.106 30 L CA -0.030 54.839 54.840 0.049 0.000 0.824 30 L CB 1.172 43.249 42.059 0.031 0.000 1.142 30 L HN 0.731 nan 8.230 nan 0.000 0.443 31 V N 1.259 121.214 119.914 0.068 0.000 3.368 31 V HA 0.571 4.688 4.120 -0.005 0.000 0.255 31 V C 0.282 176.411 176.094 0.058 0.000 1.466 31 V CA 0.540 62.874 62.300 0.057 0.000 1.095 31 V CB 0.537 32.413 31.823 0.088 0.000 0.899 31 V HN 0.672 nan 8.190 nan 0.000 0.440 32 A N 0.016 122.933 122.820 0.162 0.000 2.413 32 A HA 0.892 5.209 4.320 -0.005 0.000 0.307 32 A C -1.082 176.654 177.584 0.253 0.000 1.087 32 A CA -0.507 51.657 52.037 0.212 0.000 0.750 32 A CB 2.370 21.755 19.000 0.641 0.000 1.296 32 A HN 0.849 nan 8.150 nan 0.000 0.423 33 V N 2.416 122.401 119.914 0.119 0.000 2.614 33 V HA 0.247 4.363 4.120 -0.005 0.000 0.281 33 V C -0.839 175.363 176.094 0.180 0.000 1.031 33 V CA -0.639 61.772 62.300 0.184 0.000 0.899 33 V CB 1.495 33.307 31.823 -0.018 0.000 1.037 33 V HN 0.955 nan 8.190 nan 0.000 0.456 34 N N 3.268 122.203 118.700 0.392 0.000 2.419 34 N HA 0.559 5.296 4.740 -0.005 0.000 0.277 34 N C -1.259 174.427 175.510 0.294 0.000 1.006 34 N CA -0.051 53.200 53.050 0.334 0.000 0.923 34 N CB 1.392 40.047 38.487 0.280 0.000 1.140 34 N HN 0.699 nan 8.380 nan 0.000 0.488 35 D N 3.844 124.363 120.400 0.200 0.000 2.484 35 D HA 0.139 4.776 4.640 -0.005 0.000 0.206 35 D C -2.381 173.971 176.300 0.088 0.000 1.322 35 D CA -0.954 53.166 54.000 0.200 0.000 0.913 35 D CB 2.165 43.124 40.800 0.265 0.000 1.559 35 D HN 0.376 nan 8.370 nan 0.000 0.565 36 P HA 0.016 nan 4.420 nan 0.000 0.227 36 P C 1.270 178.389 177.300 -0.302 0.000 1.161 36 P CA 0.341 63.292 63.100 -0.247 0.000 0.788 36 P CB 0.153 31.578 31.700 -0.458 0.000 0.822 37 F N 0.990 121.008 119.950 0.112 0.000 2.780 37 F HA 0.202 4.726 4.527 -0.005 0.000 0.299 37 F C 1.551 177.425 175.800 0.123 0.000 1.146 37 F CA 0.188 58.248 58.000 0.101 0.000 1.428 37 F CB -0.374 38.693 39.000 0.112 0.000 1.115 37 F HN -0.116 nan 8.300 nan 0.000 0.583 38 I N -3.141 117.602 120.570 0.290 0.000 2.582 38 I HA 0.533 4.700 4.170 -0.005 0.000 0.292 38 I C -0.293 175.945 176.117 0.202 0.000 1.066 38 I CA -0.797 60.711 61.300 0.348 0.000 1.053 38 I CB 1.728 40.031 38.000 0.505 0.000 1.241 38 I HN -0.359 nan 8.210 nan 0.000 0.421 39 T N 2.870 117.543 114.554 0.197 0.000 2.849 39 T HA 0.175 4.522 4.350 -0.005 0.000 0.284 39 T C 1.397 176.138 174.700 0.069 0.000 1.004 39 T CA -0.255 61.904 62.100 0.098 0.000 1.021 39 T CB 1.430 70.342 68.868 0.073 0.000 1.013 39 T HN 0.777 nan 8.240 nan 0.000 0.527 40 T N 1.146 115.697 114.554 -0.005 0.000 2.699 40 T HA -0.166 4.181 4.350 -0.005 0.000 0.268 40 T C 1.672 176.356 174.700 -0.026 0.000 1.036 40 T CA 1.252 63.316 62.100 -0.060 0.000 1.147 40 T CB -0.227 68.596 68.868 -0.075 0.000 0.862 40 T HN 0.585 nan 8.240 nan 0.000 0.446 41 D N -0.340 120.075 120.400 0.027 0.000 2.178 41 D HA -0.069 4.568 4.640 -0.005 0.000 0.202 41 D C 1.699 178.079 176.300 0.134 0.000 0.974 41 D CA 0.727 54.760 54.000 0.056 0.000 0.841 41 D CB -0.090 40.743 40.800 0.055 0.000 0.953 41 D HN 0.412 nan 8.370 nan 0.000 0.478 42 Y N 0.648 120.963 120.300 0.024 0.000 2.365 42 Y HA 0.057 4.604 4.550 -0.005 0.000 0.293 42 Y C 2.280 178.256 175.900 0.126 0.000 1.119 42 Y CA 0.857 59.011 58.100 0.091 0.000 1.203 42 Y CB -0.156 38.357 38.460 0.089 0.000 1.026 42 Y HN -0.126 nan 8.280 nan 0.000 0.549 43 M N -0.520 119.075 119.600 -0.008 0.000 2.067 43 M HA -0.181 4.296 4.480 -0.005 0.000 0.260 43 M C 1.737 177.944 176.300 -0.156 0.000 1.069 43 M CA 2.215 57.394 55.300 -0.202 0.000 1.117 43 M CB -0.970 31.415 32.600 -0.359 0.000 1.334 43 M HN 0.289 nan 8.290 nan 0.000 0.407 44 T N -2.194 112.296 114.554 -0.106 0.000 3.438 44 T HA -0.169 4.178 4.350 -0.005 0.000 0.263 44 T C 0.661 175.371 174.700 0.017 0.000 1.199 44 T CA 0.834 62.896 62.100 -0.064 0.000 1.019 44 T CB -0.783 68.055 68.868 -0.049 0.000 0.942 44 T HN 0.617 nan 8.240 nan 0.000 0.562 45 Y N -0.509 119.713 120.300 -0.130 0.000 2.524 45 Y HA 0.432 4.978 4.550 -0.006 0.000 0.276 45 Y C 1.784 177.604 175.900 -0.134 0.000 1.155 45 Y CA -0.519 57.498 58.100 -0.139 0.000 1.165 45 Y CB 0.455 38.861 38.460 -0.088 0.000 1.306 45 Y HN 0.083 nan 8.280 nan 0.000 0.522 46 M N -0.358 119.049 119.600 -0.323 0.000 2.558 46 M HA 0.045 4.522 4.480 -0.005 0.000 0.255 46 M C 1.193 177.490 176.300 -0.006 0.000 1.113 46 M CA 1.205 56.337 55.300 -0.280 0.000 1.097 46 M CB -0.081 32.433 32.600 -0.143 0.000 1.426 46 M HN 0.422 nan 8.290 nan 0.000 0.488 47 F N 0.803 120.699 119.950 -0.090 0.000 2.505 47 F HA 0.133 4.658 4.527 -0.005 0.000 0.289 47 F C 1.973 177.682 175.800 -0.151 0.000 1.101 47 F CA 0.651 58.650 58.000 -0.002 0.000 1.446 47 F CB 0.132 39.148 39.000 0.027 0.000 1.123 47 F HN -0.139 nan 8.300 nan 0.000 0.564 48 K N 0.028 120.368 120.400 -0.100 0.000 2.004 48 K HA -0.092 4.225 4.320 -0.005 0.000 0.217 48 K C -0.323 176.147 176.600 -0.218 0.000 1.026 48 K CA 0.885 57.035 56.287 -0.228 0.000 0.979 48 K CB -0.647 31.534 32.500 -0.532 0.000 0.818 48 K HN 0.027 nan 8.250 nan 0.000 0.447 49 Y N 1.923 122.161 120.300 -0.103 0.000 2.537 49 Y HA 0.127 4.674 4.550 -0.005 0.000 0.339 49 Y C 0.340 176.137 175.900 -0.172 0.000 1.066 49 Y CA -0.600 57.437 58.100 -0.106 0.000 1.357 49 Y CB 0.156 38.570 38.460 -0.077 0.000 1.175 49 Y HN 0.246 nan 8.280 nan 0.000 0.525 50 D N 0.680 121.113 120.400 0.056 0.000 2.414 50 D HA 0.342 4.979 4.640 -0.005 0.000 0.241 50 D C 0.125 176.425 176.300 0.000 0.000 1.008 50 D CA -0.346 53.650 54.000 -0.006 0.000 1.001 50 D CB 2.567 43.366 40.800 -0.002 0.000 1.277 50 D HN 0.500 nan 8.370 nan 0.000 0.538 51 T N 0.346 114.881 114.554 -0.031 0.000 3.045 51 T HA -0.002 4.345 4.350 -0.005 0.000 0.239 51 T C 1.608 176.248 174.700 -0.100 0.000 1.008 51 T CA 0.369 62.441 62.100 -0.047 0.000 1.143 51 T CB 0.122 68.967 68.868 -0.038 0.000 0.894 51 T HN 0.245 nan 8.240 nan 0.000 0.451 52 V N 1.316 121.121 119.914 -0.182 0.000 2.488 52 V HA -0.016 4.101 4.120 -0.005 0.000 0.246 52 V C 1.299 177.129 176.094 -0.439 0.000 1.046 52 V CA 1.383 63.475 62.300 -0.346 0.000 1.053 52 V CB -0.321 31.201 31.823 -0.501 0.000 0.679 52 V HN 0.551 nan 8.190 nan 0.000 0.458 53 H N 0.292 119.331 119.070 -0.052 0.000 2.487 53 H HA 0.498 5.051 4.556 -0.005 0.000 0.290 53 H C 1.091 176.361 175.328 -0.097 0.000 1.081 53 H CA 0.459 56.441 56.048 -0.110 0.000 1.116 53 H CB -0.162 29.510 29.762 -0.149 0.000 1.560 53 H HN 0.584 nan 8.280 nan 0.000 0.548 54 G N 1.317 110.122 108.800 0.008 0.000 2.804 54 G HA2 -0.275 3.681 3.960 -0.005 0.000 0.230 54 G HA3 -0.275 3.681 3.960 -0.005 0.000 0.230 54 G C -0.196 174.743 174.900 0.065 0.000 1.386 54 G CA -0.297 44.815 45.100 0.020 0.000 0.875 54 G HN 0.492 nan 8.290 nan 0.000 0.557 55 Q N -0.532 119.329 119.800 0.101 0.000 2.299 55 Q HA 0.293 4.629 4.340 -0.005 0.000 0.246 55 Q C -0.142 175.969 176.000 0.184 0.000 0.935 55 Q CA -0.775 55.147 55.803 0.198 0.000 0.887 55 Q CB 0.655 29.571 28.738 0.296 0.000 1.223 55 Q HN 0.770 nan 8.270 nan 0.000 0.439 56 W N 6.011 127.304 121.300 -0.011 0.000 2.318 56 W HA 0.237 4.894 4.660 -0.005 0.000 0.362 56 W C -0.892 175.671 176.519 0.073 0.000 0.978 56 W CA -0.355 56.981 57.345 -0.014 0.000 1.509 56 W CB 0.508 29.891 29.460 -0.127 0.000 1.437 56 W HN 0.846 nan 8.180 nan 0.000 0.361 57 K N 2.426 122.788 120.400 -0.063 0.000 2.354 57 K HA -0.112 4.205 4.320 -0.005 0.000 0.194 57 K C 2.031 178.516 176.600 -0.192 0.000 1.045 57 K CA -0.109 56.155 56.287 -0.037 0.000 1.026 57 K CB -0.094 32.399 32.500 -0.012 0.000 0.866 57 K HN 0.412 nan 8.250 nan 0.000 0.530 58 H N 1.411 120.112 119.070 -0.615 0.000 2.278 58 H HA -0.163 4.389 4.556 -0.005 0.000 0.287 58 H C -0.020 175.128 175.328 -0.300 0.000 1.107 58 H CA 1.758 57.445 56.048 -0.603 0.000 1.192 58 H CB 0.198 29.293 29.762 -1.112 0.000 1.346 58 H HN 0.093 nan 8.280 nan 0.000 0.478 59 S N 0.480 116.211 115.700 0.051 0.000 2.546 59 S HA 0.196 4.663 4.470 -0.005 0.000 0.272 59 S C -1.695 173.118 174.600 0.354 0.000 1.140 59 S CA -0.591 57.756 58.200 0.245 0.000 0.920 59 S CB 1.241 64.678 63.200 0.395 0.000 1.083 59 S HN 0.464 nan 8.310 nan 0.000 0.476 60 D N 3.472 124.000 120.400 0.212 0.000 2.629 60 D HA 0.032 4.669 4.640 -0.005 0.000 0.228 60 D C 0.066 176.481 176.300 0.191 0.000 1.127 60 D CA 0.606 54.717 54.000 0.186 0.000 0.855 60 D CB -0.026 40.842 40.800 0.113 0.000 1.180 60 D HN 0.503 nan 8.370 nan 0.000 0.484 61 I N 0.731 121.395 120.570 0.156 0.000 2.693 61 I HA 0.477 4.644 4.170 -0.005 0.000 0.303 61 I C 0.082 176.222 176.117 0.038 0.000 1.025 61 I CA -1.020 60.328 61.300 0.080 0.000 1.086 61 I CB 1.589 39.623 38.000 0.057 0.000 1.268 61 I HN 0.405 nan 8.210 nan 0.000 0.440 62 K N 4.356 124.755 120.400 -0.002 0.000 2.589 62 K HA 0.507 4.823 4.320 -0.005 0.000 0.265 62 K C -1.781 174.801 176.600 -0.031 0.000 0.935 62 K CA -0.882 55.402 56.287 -0.005 0.000 0.850 62 K CB 1.532 34.040 32.500 0.012 0.000 1.372 62 K HN 0.210 nan 8.250 nan 0.000 0.420 63 I N 2.466 123.019 120.570 -0.028 0.000 2.474 63 I HA 0.176 4.342 4.170 -0.005 0.000 0.287 63 I C 1.411 177.508 176.117 -0.033 0.000 1.048 63 I CA 0.041 61.317 61.300 -0.041 0.000 1.383 63 I CB 1.111 39.092 38.000 -0.032 0.000 1.412 63 I HN 0.789 nan 8.210 nan 0.000 0.531 64 K N 3.103 123.476 120.400 -0.045 0.000 2.214 64 K HA 0.105 4.422 4.320 -0.005 0.000 0.210 64 K C -0.233 176.346 176.600 -0.034 0.000 1.036 64 K CA 0.833 57.099 56.287 -0.036 0.000 0.958 64 K CB 0.533 33.008 32.500 -0.042 0.000 0.973 64 K HN 0.864 nan 8.250 nan 0.000 0.466 65 D N -0.205 120.168 120.400 -0.045 0.000 4.082 65 D HA 0.039 4.675 4.640 -0.005 0.000 0.255 65 D C -1.396 174.874 176.300 -0.049 0.000 1.427 65 D CA -0.268 53.709 54.000 -0.039 0.000 0.804 65 D CB -0.431 40.350 40.800 -0.031 0.000 1.364 65 D HN 0.123 nan 8.370 nan 0.000 0.809 66 S N 0.822 116.488 115.700 -0.058 0.000 3.282 66 S HA -0.156 4.311 4.470 -0.005 0.000 0.856 66 S C 0.723 175.265 174.600 -0.096 0.000 1.110 66 S CA 0.249 58.408 58.200 -0.067 0.000 1.106 66 S CB -0.489 62.682 63.200 -0.048 0.000 0.770 66 S HN 0.635 nan 8.310 nan 0.000 0.262 67 K N -1.903 118.419 120.400 -0.130 0.000 3.377 67 K HA -0.257 4.060 4.320 -0.005 0.000 0.314 67 K C 0.023 176.492 176.600 -0.217 0.000 1.246 67 K CA 2.007 58.173 56.287 -0.202 0.000 0.961 67 K CB -1.673 30.729 32.500 -0.163 0.000 1.233 67 K HN 0.790 nan 8.250 nan 0.000 0.428 68 T N 0.558 115.018 114.554 -0.157 0.000 2.861 68 T HA 0.653 5.000 4.350 -0.005 0.000 0.287 68 T C -1.110 173.510 174.700 -0.133 0.000 1.003 68 T CA -0.715 61.303 62.100 -0.138 0.000 0.977 68 T CB 2.019 70.831 68.868 -0.093 0.000 0.996 68 T HN 0.091 nan 8.240 nan 0.000 0.448 69 L N 3.117 124.256 121.223 -0.140 0.000 2.472 69 L HA 0.573 4.909 4.340 -0.005 0.000 0.260 69 L C -1.812 174.986 176.870 -0.119 0.000 0.963 69 L CA -0.810 53.944 54.840 -0.144 0.000 0.829 69 L CB 2.094 44.027 42.059 -0.209 0.000 1.348 69 L HN 0.462 nan 8.230 nan 0.000 0.408 70 L N 5.572 126.739 121.223 -0.093 0.000 2.283 70 L HA 0.359 4.696 4.340 -0.005 0.000 0.281 70 L C -0.514 176.328 176.870 -0.047 0.000 1.033 70 L CA -0.342 54.464 54.840 -0.057 0.000 0.848 70 L CB 1.210 43.254 42.059 -0.024 0.000 1.226 70 L HN 0.430 nan 8.230 nan 0.000 0.429 71 L N 3.992 125.184 121.223 -0.052 0.000 2.399 71 L HA 0.360 4.697 4.340 -0.005 0.000 0.257 71 L C 1.217 178.142 176.870 0.091 0.000 1.236 71 L CA 0.764 55.600 54.840 -0.006 0.000 1.144 71 L CB -0.357 41.663 42.059 -0.065 0.000 1.379 71 L HN 0.944 nan 8.230 nan 0.000 0.414 72 G N 3.073 111.936 108.800 0.104 0.000 4.933 72 G HA2 -0.337 3.619 3.960 -0.005 0.000 0.285 72 G HA3 -0.337 3.619 3.960 -0.005 0.000 0.285 72 G C 0.801 175.740 174.900 0.066 0.000 1.596 72 G CA 0.438 45.606 45.100 0.112 0.000 1.081 72 G HN 0.421 nan 8.290 nan 0.000 0.710 73 E N 0.771 121.006 120.200 0.058 0.000 2.633 73 E HA 0.229 4.576 4.350 -0.005 0.000 0.222 73 E C 0.604 177.220 176.600 0.026 0.000 0.899 73 E CA 0.909 57.331 56.400 0.037 0.000 1.292 73 E CB 0.298 30.021 29.700 0.039 0.000 1.257 73 E HN 0.773 nan 8.360 nan 0.000 0.626 74 K N 2.071 122.490 120.400 0.032 0.000 2.276 74 K HA 0.399 4.716 4.320 -0.005 0.000 0.285 74 K C -2.409 174.186 176.600 -0.009 0.000 1.062 74 K CA -1.776 54.522 56.287 0.019 0.000 0.918 74 K CB 1.252 33.773 32.500 0.034 0.000 1.055 74 K HN -0.133 nan 8.250 nan 0.000 0.477 75 P HA 0.136 nan 4.420 nan 0.000 0.286 75 P C -0.865 176.396 177.300 -0.066 0.000 1.261 75 P CA -0.627 62.443 63.100 -0.050 0.000 0.821 75 P CB 1.489 33.164 31.700 -0.041 0.000 1.013 76 V N 2.226 122.076 119.914 -0.108 0.000 2.577 76 V HA 0.220 4.337 4.120 -0.005 0.000 0.303 76 V C 0.363 176.337 176.094 -0.199 0.000 1.042 76 V CA -0.481 61.741 62.300 -0.130 0.000 0.872 76 V CB 1.824 33.558 31.823 -0.149 0.000 0.998 76 V HN 0.513 nan 8.190 nan 0.000 0.423 77 T N 4.361 118.772 114.554 -0.239 0.000 2.888 77 T HA 0.326 4.673 4.350 -0.005 0.000 0.301 77 T C -0.051 174.256 174.700 -0.654 0.000 1.001 77 T CA 0.104 61.941 62.100 -0.438 0.000 1.147 77 T CB 0.831 69.391 68.868 -0.514 0.000 0.931 77 T HN 0.396 nan 8.240 nan 0.000 0.541 78 V N 5.421 124.963 119.914 -0.620 0.000 2.357 78 V HA 0.449 4.566 4.120 -0.005 0.000 0.284 78 V C -0.333 175.448 176.094 -0.522 0.000 1.018 78 V CA -0.788 61.200 62.300 -0.519 0.000 0.841 78 V CB 0.359 32.002 31.823 -0.300 0.000 0.991 78 V HN 0.756 nan 8.190 nan 0.000 0.437 79 F N 1.957 121.834 119.950 -0.122 0.000 2.411 79 F HA 0.701 5.225 4.527 -0.005 0.000 0.324 79 F C 1.396 177.139 175.800 -0.095 0.000 1.086 79 F CA -0.252 57.663 58.000 -0.141 0.000 1.028 79 F CB 1.595 40.450 39.000 -0.243 0.000 1.284 79 F HN 0.518 nan 8.300 nan 0.000 0.501 80 G N 0.241 109.118 108.800 0.128 0.000 3.581 80 G HA2 0.216 4.173 3.960 -0.005 0.000 0.248 80 G HA3 0.216 4.173 3.960 -0.005 0.000 0.248 80 G C -0.071 174.821 174.900 -0.013 0.000 1.037 80 G CA -0.132 44.986 45.100 0.029 0.000 0.902 80 G HN 0.309 nan 8.290 nan 0.000 0.512 81 I N 0.930 121.491 120.570 -0.016 0.000 2.880 81 I HA 0.095 4.262 4.170 -0.005 0.000 0.296 81 I C 1.695 177.792 176.117 -0.034 0.000 1.220 81 I CA 0.355 61.618 61.300 -0.062 0.000 1.435 81 I CB 0.800 38.715 38.000 -0.141 0.000 1.339 81 I HN 0.027 nan 8.210 nan 0.000 0.583 82 R N 3.611 124.091 120.500 -0.033 0.000 2.105 82 R HA 0.188 4.525 4.340 -0.005 0.000 0.214 82 R C 0.200 176.550 176.300 0.083 0.000 1.091 82 R CA 0.555 56.661 56.100 0.010 0.000 1.007 82 R CB 0.132 30.421 30.300 -0.019 0.000 0.912 82 R HN 0.718 nan 8.270 nan 0.000 0.450 83 N N 1.103 119.814 118.700 0.018 0.000 2.444 83 N HA 0.092 4.829 4.740 -0.005 0.000 0.271 83 N C -2.268 173.185 175.510 -0.094 0.000 1.069 83 N CA -1.475 51.563 53.050 -0.020 0.000 0.965 83 N CB 1.632 40.096 38.487 -0.039 0.000 1.092 83 N HN -0.038 nan 8.380 nan 0.000 0.476 84 P HA -0.234 nan 4.420 nan 0.000 0.214 84 P C 0.679 177.896 177.300 -0.138 0.000 1.169 84 P CA 1.368 64.320 63.100 -0.247 0.000 0.908 84 P CB 0.044 31.277 31.700 -0.780 0.000 0.791 85 D N -0.551 119.734 120.400 -0.191 0.000 2.417 85 D HA -0.189 4.448 4.640 -0.005 0.000 0.225 85 D C 0.684 176.930 176.300 -0.091 0.000 0.983 85 D CA 0.950 54.883 54.000 -0.113 0.000 0.949 85 D CB -0.997 39.735 40.800 -0.113 0.000 0.879 85 D HN 0.344 nan 8.370 nan 0.000 0.520 86 E N -0.627 119.502 120.200 -0.119 0.000 2.887 86 E HA 0.274 4.621 4.350 -0.005 0.000 0.206 86 E C -0.314 176.115 176.600 -0.285 0.000 0.983 86 E CA -0.295 56.012 56.400 -0.156 0.000 1.141 86 E CB 0.580 30.206 29.700 -0.123 0.000 1.061 86 E HN 0.303 nan 8.360 nan 0.000 0.468 87 I N 2.700 123.041 120.570 -0.381 0.000 2.307 87 I HA 0.214 4.381 4.170 -0.005 0.000 0.289 87 I C -2.038 173.527 176.117 -0.920 0.000 1.021 87 I CA -2.222 58.535 61.300 -0.904 0.000 1.224 87 I CB 1.013 38.284 38.000 -1.214 0.000 1.376 87 I HN -0.171 nan 8.210 nan 0.000 0.470 88 P HA -0.019 nan 4.420 nan 0.000 0.231 88 P C 0.398 177.484 177.300 -0.357 0.000 1.756 88 P CA -0.049 62.787 63.100 -0.440 0.000 0.990 88 P CB -0.229 31.304 31.700 -0.279 0.000 1.973 89 W N 2.190 123.388 121.300 -0.170 0.000 2.315 89 W HA -0.223 4.434 4.660 -0.006 0.000 0.323 89 W C 2.641 179.175 176.519 0.025 0.000 1.233 89 W CA 1.433 58.763 57.345 -0.026 0.000 1.267 89 W CB -1.681 27.765 29.460 -0.024 0.000 1.160 89 W HN 0.189 nan 8.180 nan 0.000 0.474 90 A N 0.043 123.005 122.820 0.237 0.000 2.009 90 A HA -0.330 3.987 4.320 -0.005 0.000 0.222 90 A C 1.865 179.509 177.584 0.101 0.000 1.175 90 A CA 2.193 54.310 52.037 0.133 0.000 0.651 90 A CB -0.914 18.136 19.000 0.083 0.000 0.815 90 A HN 0.516 nan 8.150 nan 0.000 0.459 91 E N -1.178 119.073 120.200 0.085 0.000 2.482 91 E HA 0.153 4.500 4.350 -0.005 0.000 0.196 91 E C 1.559 178.226 176.600 0.112 0.000 1.047 91 E CA 0.536 56.981 56.400 0.074 0.000 0.869 91 E CB -0.075 29.650 29.700 0.042 0.000 0.836 91 E HN 0.622 nan 8.360 nan 0.000 0.520 92 A N -0.772 122.149 122.820 0.168 0.000 2.127 92 A HA 0.398 4.715 4.320 -0.005 0.000 0.204 92 A C 1.628 179.295 177.584 0.138 0.000 1.243 92 A CA 0.767 52.906 52.037 0.171 0.000 0.887 92 A CB 0.652 19.815 19.000 0.272 0.000 0.933 92 A HN 0.335 nan 8.150 nan 0.000 0.479 93 G N -1.708 107.183 108.800 0.151 0.000 2.260 93 G HA2 0.213 4.170 3.960 -0.005 0.000 0.179 93 G HA3 0.213 4.170 3.960 -0.005 0.000 0.179 93 G C 0.421 175.396 174.900 0.125 0.000 1.002 93 G CA 0.007 45.174 45.100 0.113 0.000 0.677 93 G HN 1.470 nan 8.290 nan 0.000 0.486 94 A N 0.752 123.691 122.820 0.199 0.000 2.476 94 A HA 0.611 4.928 4.320 -0.005 0.000 0.275 94 A C 1.046 178.668 177.584 0.064 0.000 1.133 94 A CA 1.311 53.453 52.037 0.175 0.000 0.797 94 A CB 0.331 19.532 19.000 0.336 0.000 1.081 94 A HN 0.554 nan 8.150 nan 0.000 0.510 95 E N 2.262 122.452 120.200 -0.017 0.000 2.060 95 E HA -0.033 4.314 4.350 -0.005 0.000 0.189 95 E C -0.685 175.711 176.600 -0.341 0.000 0.974 95 E CA 0.624 56.913 56.400 -0.186 0.000 0.808 95 E CB 0.033 29.587 29.700 -0.243 0.000 0.768 95 E HN 0.754 nan 8.360 nan 0.000 0.453 96 Y N 0.552 120.791 120.300 -0.102 0.000 2.353 96 Y HA 0.297 4.844 4.550 -0.005 0.000 0.340 96 Y C -0.612 175.095 175.900 -0.322 0.000 0.972 96 Y CA -0.770 57.232 58.100 -0.164 0.000 1.157 96 Y CB 1.790 40.185 38.460 -0.108 0.000 1.157 96 Y HN -0.202 nan 8.280 nan 0.000 0.495 97 V N 5.501 125.191 119.914 -0.373 0.000 2.320 97 V HA 0.131 4.248 4.120 -0.005 0.000 0.265 97 V C -0.018 175.771 176.094 -0.509 0.000 1.048 97 V CA -0.855 60.954 62.300 -0.820 0.000 0.865 97 V CB 0.709 31.601 31.823 -1.551 0.000 1.043 97 V HN 0.506 nan 8.190 nan 0.000 0.474 98 V N 4.803 124.514 119.914 -0.338 0.000 2.421 98 V HA 0.072 4.189 4.120 -0.005 0.000 0.271 98 V C 0.941 176.974 176.094 -0.101 0.000 1.031 98 V CA -0.016 62.190 62.300 -0.157 0.000 1.032 98 V CB 0.979 32.748 31.823 -0.090 0.000 1.009 98 V HN 0.953 nan 8.190 nan 0.000 0.477 99 E N 4.507 124.704 120.200 -0.005 0.000 2.148 99 E HA 0.034 4.381 4.350 -0.005 0.000 0.308 99 E C 0.718 177.413 176.600 0.158 0.000 1.278 99 E CA 0.098 56.595 56.400 0.161 0.000 1.368 99 E CB -0.175 29.677 29.700 0.252 0.000 1.229 99 E HN 0.631 nan 8.360 nan 0.000 0.494 100 S N 2.035 117.816 115.700 0.135 0.000 3.700 100 S HA 0.134 4.601 4.470 -0.005 0.000 0.192 100 S C 0.764 175.447 174.600 0.139 0.000 1.430 100 S CA 0.162 58.433 58.200 0.118 0.000 0.999 100 S CB -0.132 63.116 63.200 0.081 0.000 1.411 100 S HN 0.425 nan 8.310 nan 0.000 0.491 101 T N -1.414 113.226 114.554 0.144 0.000 3.010 101 T HA 0.404 4.751 4.350 -0.005 0.000 0.252 101 T C 1.431 176.138 174.700 0.011 0.000 0.963 101 T CA 0.841 63.009 62.100 0.114 0.000 0.952 101 T CB -0.396 68.570 68.868 0.164 0.000 1.182 101 T HN 1.507 nan 8.240 nan 0.000 0.495 102 G N 0.901 109.697 108.800 -0.008 0.000 2.204 102 G HA2 -0.181 3.775 3.960 -0.005 0.000 0.244 102 G HA3 -0.181 3.775 3.960 -0.005 0.000 0.244 102 G C 0.603 175.421 174.900 -0.137 0.000 1.062 102 G CA 0.480 45.548 45.100 -0.053 0.000 0.798 102 G HN 1.648 nan 8.290 nan 0.000 0.496 103 V N -5.167 114.582 119.914 -0.274 0.000 3.309 103 V HA 0.620 4.737 4.120 -0.005 0.000 0.268 103 V C 0.200 176.012 176.094 -0.470 0.000 1.631 103 V CA 0.043 62.072 62.300 -0.452 0.000 1.018 103 V CB -0.119 31.279 31.823 -0.709 0.000 0.841 103 V HN 0.456 nan 8.190 nan 0.000 0.418 104 F N 2.708 122.694 119.950 0.060 0.000 2.434 104 F HA 0.763 5.287 4.527 -0.005 0.000 0.355 104 F C 0.816 176.639 175.800 0.038 0.000 1.115 104 F CA -0.314 57.712 58.000 0.043 0.000 1.010 104 F CB 1.645 40.675 39.000 0.050 0.000 1.234 104 F HN 0.075 nan 8.300 nan 0.000 0.439 105 T N -2.731 111.919 114.554 0.160 0.000 3.130 105 T HA 0.151 4.498 4.350 -0.005 0.000 0.288 105 T C -0.127 174.611 174.700 0.063 0.000 0.936 105 T CA -0.279 61.874 62.100 0.088 0.000 0.897 105 T CB -0.095 68.797 68.868 0.039 0.000 1.178 105 T HN 0.223 nan 8.240 nan 0.000 0.543 106 D N 2.025 122.472 120.400 0.079 0.000 2.304 106 D HA 0.246 4.883 4.640 -0.005 0.000 0.250 106 D C 1.363 177.684 176.300 0.036 0.000 1.107 106 D CA -0.313 53.716 54.000 0.048 0.000 0.885 106 D CB 1.240 42.072 40.800 0.053 0.000 1.192 106 D HN 0.025 nan 8.370 nan 0.000 0.436 107 K N 2.748 123.157 120.400 0.016 0.000 2.089 107 K HA -0.244 4.072 4.320 -0.005 0.000 0.210 107 K C 0.980 177.584 176.600 0.006 0.000 1.048 107 K CA 1.384 57.675 56.287 0.008 0.000 0.926 107 K CB 0.159 32.661 32.500 0.002 0.000 0.714 107 K HN 0.459 nan 8.250 nan 0.000 0.448 108 E N 1.190 121.393 120.200 0.006 0.000 2.017 108 E HA -0.175 4.172 4.350 -0.005 0.000 0.193 108 E C 2.068 178.654 176.600 -0.023 0.000 0.997 108 E CA 1.282 57.679 56.400 -0.005 0.000 0.804 108 E CB -0.277 29.424 29.700 0.001 0.000 0.757 108 E HN 0.398 nan 8.360 nan 0.000 0.448 109 K N 0.881 121.282 120.400 0.000 0.000 2.001 109 K HA -0.099 4.218 4.320 -0.005 0.000 0.214 109 K C 2.119 178.638 176.600 -0.135 0.000 1.050 109 K CA 1.516 57.792 56.287 -0.019 0.000 0.934 109 K CB -0.296 32.284 32.500 0.133 0.000 0.718 109 K HN 0.099 nan 8.250 nan 0.000 0.443 110 A N 0.915 123.711 122.820 -0.040 0.000 2.216 110 A HA 0.034 4.350 4.320 -0.005 0.000 0.214 110 A C 1.900 179.411 177.584 -0.121 0.000 1.160 110 A CA 1.246 53.236 52.037 -0.078 0.000 0.725 110 A CB -0.385 18.677 19.000 0.104 0.000 0.784 110 A HN 0.351 nan 8.150 nan 0.000 0.472 111 A N -0.801 121.958 122.820 -0.101 0.000 2.259 111 A HA 0.508 4.825 4.320 -0.005 0.000 0.208 111 A C 1.873 179.391 177.584 -0.111 0.000 1.201 111 A CA 0.829 52.828 52.037 -0.063 0.000 0.824 111 A CB -0.530 18.452 19.000 -0.031 0.000 0.838 111 A HN 0.803 nan 8.150 nan 0.000 0.485 112 A N -0.997 121.671 122.820 -0.255 0.000 2.167 112 A HA -0.015 4.302 4.320 -0.005 0.000 0.214 112 A C 1.791 179.271 177.584 -0.173 0.000 1.151 112 A CA 0.906 52.788 52.037 -0.259 0.000 0.735 112 A CB -0.613 18.146 19.000 -0.401 0.000 0.802 112 A HN 0.621 nan 8.150 nan 0.000 0.467 113 H N 0.278 119.345 119.070 -0.005 0.000 2.403 113 H HA 0.053 4.606 4.556 -0.005 0.000 0.298 113 H C 1.894 177.249 175.328 0.044 0.000 1.059 113 H CA 1.296 57.386 56.048 0.071 0.000 1.363 113 H CB -0.399 29.272 29.762 -0.152 0.000 1.410 113 H HN 0.446 nan 8.280 nan 0.000 0.528 114 L N 0.804 122.085 121.223 0.098 0.000 2.263 114 L HA -0.210 4.127 4.340 -0.005 0.000 0.216 114 L C 2.462 179.360 176.870 0.047 0.000 1.111 114 L CA 1.291 56.160 54.840 0.047 0.000 0.773 114 L CB -0.371 41.699 42.059 0.019 0.000 0.906 114 L HN 0.119 nan 8.230 nan 0.000 0.439 115 K N 1.194 121.622 120.400 0.046 0.000 2.076 115 K HA -0.018 4.298 4.320 -0.005 0.000 0.204 115 K C 1.895 178.528 176.600 0.054 0.000 1.051 115 K CA 1.223 57.527 56.287 0.027 0.000 0.949 115 K CB -0.581 31.915 32.500 -0.006 0.000 0.726 115 K HN 0.129 nan 8.250 nan 0.000 0.443 116 G N -0.649 108.225 108.800 0.123 0.000 2.740 116 G HA2 0.069 4.025 3.960 -0.005 0.000 0.208 116 G HA3 0.069 4.025 3.960 -0.005 0.000 0.208 116 G C 0.761 175.750 174.900 0.148 0.000 1.148 116 G CA 0.475 45.661 45.100 0.142 0.000 0.795 116 G HN 0.639 nan 8.290 nan 0.000 0.526 117 G N -1.809 107.056 108.800 0.108 0.000 2.149 117 G HA2 0.153 4.110 3.960 -0.005 0.000 0.235 117 G HA3 0.153 4.110 3.960 -0.005 0.000 0.235 117 G C 0.283 175.229 174.900 0.076 0.000 1.018 117 G CA 0.133 45.278 45.100 0.075 0.000 0.728 117 G HN 1.401 nan 8.290 nan 0.000 0.508 118 A N -0.015 122.850 122.820 0.076 0.000 2.290 118 A HA 0.767 5.083 4.320 -0.005 0.000 0.310 118 A C 1.405 178.944 177.584 -0.076 0.000 1.202 118 A CA 0.136 52.161 52.037 -0.020 0.000 0.837 118 A CB 0.730 19.655 19.000 -0.125 0.000 1.139 118 A HN 0.093 nan 8.150 nan 0.000 0.509 119 K N 1.295 121.607 120.400 -0.147 0.000 2.001 119 K HA -0.102 4.215 4.320 -0.005 0.000 0.214 119 K C 0.212 176.731 176.600 -0.135 0.000 1.050 119 K CA 1.608 57.797 56.287 -0.163 0.000 0.934 119 K CB -0.234 32.103 32.500 -0.271 0.000 0.718 119 K HN 0.735 nan 8.250 nan 0.000 0.443 120 K N -0.203 120.076 120.400 -0.202 0.000 2.477 120 K HA 0.412 4.729 4.320 -0.005 0.000 0.255 120 K C -1.251 175.356 176.600 0.011 0.000 0.952 120 K CA -0.636 55.635 56.287 -0.027 0.000 0.826 120 K CB 3.019 35.592 32.500 0.122 0.000 1.331 120 K HN -0.277 nan 8.250 nan 0.000 0.437 121 V N 2.100 122.041 119.914 0.045 0.000 2.448 121 V HA 0.295 4.412 4.120 -0.005 0.000 0.295 121 V C -0.664 175.449 176.094 0.032 0.000 1.025 121 V CA -0.913 61.397 62.300 0.016 0.000 0.859 121 V CB 1.722 33.596 31.823 0.085 0.000 0.988 121 V HN 0.456 nan 8.190 nan 0.000 0.431 122 V N 6.651 126.562 119.914 -0.005 0.000 2.318 122 V HA 0.406 4.523 4.120 -0.005 0.000 0.271 122 V C 0.190 176.274 176.094 -0.016 0.000 1.030 122 V CA -0.326 61.954 62.300 -0.033 0.000 0.844 122 V CB 1.141 32.912 31.823 -0.086 0.000 1.015 122 V HN 0.671 nan 8.190 nan 0.000 0.460 123 I N 4.236 124.808 120.570 0.003 0.000 2.556 123 I HA 0.106 4.273 4.170 -0.005 0.000 0.284 123 I C 1.099 177.248 176.117 0.053 0.000 1.114 123 I CA 0.352 61.677 61.300 0.043 0.000 1.418 123 I CB 1.334 39.358 38.000 0.039 0.000 1.394 123 I HN 0.699 nan 8.210 nan 0.000 0.552 124 S N 5.043 120.802 115.700 0.098 0.000 2.945 124 S HA 0.730 5.197 4.470 -0.005 0.000 0.227 124 S C -0.042 174.674 174.600 0.194 0.000 1.353 124 S CA -0.252 58.066 58.200 0.196 0.000 1.236 124 S CB -0.134 63.182 63.200 0.194 0.000 1.069 124 S HN 0.877 nan 8.310 nan 0.000 0.509 125 A N 0.721 123.621 122.820 0.132 0.000 2.437 125 A HA 0.621 4.938 4.320 -0.005 0.000 0.296 125 A C -3.373 174.220 177.584 0.014 0.000 0.974 125 A CA -1.249 50.808 52.037 0.033 0.000 0.592 125 A CB -0.457 18.533 19.000 -0.017 0.000 1.405 125 A HN 0.293 nan 8.150 nan 0.000 0.478 126 P HA 0.296 nan 4.420 nan 0.000 0.267 126 P C -0.391 176.894 177.300 -0.025 0.000 1.201 126 P CA 0.453 63.536 63.100 -0.029 0.000 0.775 126 P CB 0.728 32.405 31.700 -0.039 0.000 0.854 127 S N 1.081 116.758 115.700 -0.037 0.000 2.672 127 S HA 0.231 4.698 4.470 -0.005 0.000 0.291 127 S C 1.019 175.599 174.600 -0.034 0.000 1.145 127 S CA -0.780 57.402 58.200 -0.030 0.000 1.013 127 S CB 0.569 63.745 63.200 -0.040 0.000 1.017 127 S HN 0.446 nan 8.310 nan 0.000 0.487 128 K N 3.020 123.408 120.400 -0.020 0.000 2.160 128 K HA -0.143 4.174 4.320 -0.005 0.000 0.206 128 K C 0.360 176.947 176.600 -0.022 0.000 1.047 128 K CA 2.487 58.762 56.287 -0.020 0.000 0.930 128 K CB -0.228 32.266 32.500 -0.010 0.000 0.720 128 K HN 0.622 nan 8.250 nan 0.000 0.450 129 D N -0.103 120.283 120.400 -0.023 0.000 2.434 129 D HA 0.172 4.809 4.640 -0.005 0.000 0.288 129 D C 0.285 176.562 176.300 -0.038 0.000 1.083 129 D CA 0.047 54.033 54.000 -0.023 0.000 0.903 129 D CB -0.308 40.487 40.800 -0.009 0.000 1.476 129 D HN 0.286 nan 8.370 nan 0.000 0.502 130 A N 1.491 124.283 122.820 -0.046 0.000 2.540 130 A HA 0.393 4.710 4.320 -0.005 0.000 0.239 130 A C -2.247 175.246 177.584 -0.153 0.000 1.061 130 A CA -0.659 51.335 52.037 -0.073 0.000 0.758 130 A CB -0.393 18.569 19.000 -0.064 0.000 0.991 130 A HN 0.026 nan 8.150 nan 0.000 0.502 131 P HA 0.037 nan 4.420 nan 0.000 0.260 131 P C -0.253 176.547 177.300 -0.834 0.000 1.185 131 P CA 0.566 63.423 63.100 -0.405 0.000 0.763 131 P CB 0.289 31.835 31.700 -0.257 0.000 0.776 132 M N 4.909 124.110 119.600 -0.664 0.000 2.209 132 M HA 0.470 4.947 4.480 -0.005 0.000 0.355 132 M C -1.425 174.532 176.300 -0.572 0.000 1.171 132 M CA -0.345 54.616 55.300 -0.566 0.000 1.069 132 M CB 0.366 32.832 32.600 -0.224 0.000 1.622 132 M HN 0.113 nan 8.290 nan 0.000 0.459 133 F N 4.296 124.202 119.950 -0.074 0.000 2.579 133 F HA 0.461 4.985 4.527 -0.005 0.000 0.325 133 F C -0.578 175.160 175.800 -0.103 0.000 1.162 133 F CA -1.108 56.832 58.000 -0.100 0.000 0.946 133 F CB 1.188 40.085 39.000 -0.173 0.000 1.211 133 F HN 0.132 nan 8.300 nan 0.000 0.447 134 V N 2.243 122.215 119.914 0.097 0.000 2.439 134 V HA 0.229 4.346 4.120 -0.005 0.000 0.282 134 V C 0.043 176.141 176.094 0.006 0.000 1.039 134 V CA -0.851 61.468 62.300 0.030 0.000 0.913 134 V CB 1.391 33.229 31.823 0.025 0.000 0.983 134 V HN 0.898 nan 8.190 nan 0.000 0.460 135 C N 4.834 124.118 119.300 -0.026 0.000 2.638 135 C HA 0.487 4.944 4.460 -0.005 0.000 0.410 135 C C 1.578 176.559 174.990 -0.014 0.000 1.404 135 C CA 0.934 59.931 59.018 -0.035 0.000 1.651 135 C CB -1.018 26.687 27.740 -0.059 0.000 2.495 135 C HN 1.329 nan 8.230 nan 0.000 0.606 136 G N 2.470 111.266 108.800 -0.006 0.000 2.195 136 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.224 136 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.224 136 G C 0.302 175.206 174.900 0.007 0.000 0.990 136 G CA 0.372 45.474 45.100 0.003 0.000 0.639 136 G HN 0.598 nan 8.290 nan 0.000 0.514 137 V N 0.498 120.416 119.914 0.007 0.000 2.721 137 V HA 0.295 4.412 4.120 -0.005 0.000 0.236 137 V C 1.226 177.329 176.094 0.016 0.000 1.116 137 V CA 1.519 63.828 62.300 0.016 0.000 1.148 137 V CB 0.056 31.893 31.823 0.023 0.000 0.886 137 V HN 0.759 nan 8.190 nan 0.000 0.490 138 N N 0.535 119.242 118.700 0.012 0.000 2.604 138 N HA -0.006 4.731 4.740 -0.005 0.000 0.284 138 N C 0.676 176.130 175.510 -0.092 0.000 1.716 138 N CA 0.063 53.110 53.050 -0.005 0.000 0.859 138 N CB 0.249 38.763 38.487 0.044 0.000 1.403 138 N HN 0.549 nan 8.380 nan 0.000 0.501 139 E N 0.177 120.286 120.200 -0.151 0.000 2.418 139 E HA -0.111 4.236 4.350 -0.005 0.000 0.197 139 E C 0.062 176.379 176.600 -0.471 0.000 1.026 139 E CA 0.487 56.637 56.400 -0.417 0.000 0.862 139 E CB -0.015 29.416 29.700 -0.448 0.000 0.799 139 E HN 0.333 nan 8.360 nan 0.000 0.518 140 D N 1.582 121.889 120.400 -0.155 0.000 2.183 140 D HA -0.071 4.566 4.640 -0.005 0.000 0.203 140 D C 0.578 176.804 176.300 -0.124 0.000 0.969 140 D CA 0.695 54.678 54.000 -0.030 0.000 0.842 140 D CB 0.036 40.838 40.800 0.004 0.000 0.957 140 D HN 0.038 nan 8.370 nan 0.000 0.484 141 K N 1.091 121.370 120.400 -0.202 0.000 3.000 141 K HA 0.040 4.356 4.320 -0.005 0.000 0.265 141 K C -0.567 175.765 176.600 -0.447 0.000 1.260 141 K CA -0.210 55.959 56.287 -0.197 0.000 1.209 141 K CB -1.089 31.378 32.500 -0.055 0.000 1.484 141 K HN 0.278 nan 8.250 nan 0.000 0.283 142 Y N -0.770 119.204 120.300 -0.543 0.000 2.323 142 Y HA 0.151 4.698 4.550 -0.005 0.000 0.322 142 Y C -0.682 175.106 175.900 -0.186 0.000 1.133 142 Y CA -1.113 56.638 58.100 -0.582 0.000 1.093 142 Y CB 0.776 38.579 38.460 -1.095 0.000 1.203 142 Y HN 0.161 nan 8.280 nan 0.000 0.427 143 T N 0.700 114.870 114.554 -0.640 0.000 2.934 143 T HA 0.370 4.716 4.350 -0.005 0.000 0.283 143 T C 0.516 174.773 174.700 -0.737 0.000 1.005 143 T CA -0.367 61.394 62.100 -0.566 0.000 1.041 143 T CB 1.334 70.060 68.868 -0.237 0.000 1.042 143 T HN 0.812 nan 8.240 nan 0.000 0.505 144 S N -0.185 115.255 115.700 -0.433 0.000 3.120 144 S HA 0.135 4.602 4.470 -0.005 0.000 0.259 144 S C -0.487 174.065 174.600 -0.081 0.000 1.191 144 S CA -0.358 57.709 58.200 -0.222 0.000 1.257 144 S CB -1.004 62.133 63.200 -0.104 0.000 0.964 144 S HN 0.787 nan 8.310 nan 0.000 0.473 145 D N 0.154 120.516 120.400 -0.064 0.000 2.449 145 D HA 0.276 4.913 4.640 -0.005 0.000 0.255 145 D C -0.136 176.214 176.300 0.084 0.000 1.121 145 D CA -0.331 53.676 54.000 0.012 0.000 0.830 145 D CB 0.224 41.018 40.800 -0.010 0.000 1.280 145 D HN 0.450 nan 8.370 nan 0.000 0.522 146 I N 2.070 122.741 120.570 0.169 0.000 2.312 146 I HA 0.155 4.322 4.170 -0.005 0.000 0.291 146 I C 0.172 176.455 176.117 0.277 0.000 1.031 146 I CA -0.090 61.361 61.300 0.252 0.000 1.293 146 I CB 1.206 39.454 38.000 0.414 0.000 1.403 146 I HN -0.153 nan 8.210 nan 0.000 0.484 147 D N 6.665 127.164 120.400 0.165 0.000 2.369 147 D HA 0.210 4.846 4.640 -0.005 0.000 0.211 147 D C 0.206 176.566 176.300 0.100 0.000 1.077 147 D CA 0.517 54.597 54.000 0.134 0.000 0.842 147 D CB 1.105 41.951 40.800 0.078 0.000 0.947 147 D HN 0.245 nan 8.370 nan 0.000 0.509 148 I N 2.433 123.057 120.570 0.090 0.000 2.623 148 I HA 0.116 4.283 4.170 -0.005 0.000 0.275 148 I C 0.195 176.315 176.117 0.005 0.000 1.108 148 I CA -0.769 60.558 61.300 0.045 0.000 1.120 148 I CB 1.100 39.118 38.000 0.029 0.000 1.249 148 I HN -0.287 nan 8.210 nan 0.000 0.500 149 V N 2.079 121.979 119.914 -0.023 0.000 3.193 149 V HA 0.892 5.009 4.120 -0.005 0.000 0.320 149 V C -0.096 175.892 176.094 -0.177 0.000 1.112 149 V CA -0.531 61.675 62.300 -0.156 0.000 1.026 149 V CB 2.143 33.879 31.823 -0.146 0.000 1.128 149 V HN 0.563 nan 8.190 nan 0.000 0.452 150 S N 0.297 115.818 115.700 -0.297 0.000 2.549 150 S HA 0.492 4.959 4.470 -0.005 0.000 0.280 150 S C -0.443 174.047 174.600 -0.182 0.000 1.109 150 S CA -0.537 57.552 58.200 -0.186 0.000 0.905 150 S CB 1.531 64.636 63.200 -0.158 0.000 1.081 150 S HN 1.037 nan 8.310 nan 0.000 0.477 151 N N 2.652 121.311 118.700 -0.068 0.000 2.546 151 N HA 0.520 5.257 4.740 -0.005 0.000 0.286 151 N C 0.656 176.220 175.510 0.089 0.000 1.259 151 N CA 0.594 53.621 53.050 -0.039 0.000 0.939 151 N CB -0.063 38.351 38.487 -0.123 0.000 1.243 151 N HN 0.946 nan 8.380 nan 0.000 0.511 152 A N -0.250 122.591 122.820 0.035 0.000 5.481 152 A HA -0.255 4.062 4.320 -0.005 0.000 0.318 152 A C 0.463 178.112 177.584 0.108 0.000 1.837 152 A CA 1.393 53.460 52.037 0.050 0.000 0.717 152 A CB -2.041 16.982 19.000 0.038 0.000 1.349 152 A HN 0.892 nan 8.150 nan 0.000 0.388 153 S N -2.357 113.391 115.700 0.079 0.000 2.709 153 S HA 0.513 4.980 4.470 -0.005 0.000 0.302 153 S C 1.144 175.678 174.600 -0.109 0.000 1.127 153 S CA 0.180 58.335 58.200 -0.076 0.000 0.905 153 S CB 1.011 64.157 63.200 -0.091 0.000 1.151 153 S HN 2.360 nan 8.310 nan 0.000 0.510 154 C N -0.357 118.729 119.300 -0.357 0.000 2.422 154 C HA 0.017 4.473 4.460 -0.005 0.000 0.279 154 C C 2.252 177.292 174.990 0.084 0.000 1.305 154 C CA 1.360 60.327 59.018 -0.086 0.000 1.757 154 C CB -2.162 25.607 27.740 0.047 0.000 1.962 154 C HN 0.870 nan 8.230 nan 0.000 0.499 155 T N 0.886 115.439 114.554 -0.002 0.000 2.852 155 T HA -0.041 4.306 4.350 -0.005 0.000 0.256 155 T C 1.931 176.481 174.700 -0.250 0.000 1.038 155 T CA 2.063 64.034 62.100 -0.215 0.000 1.141 155 T CB -0.545 68.334 68.868 0.017 0.000 0.869 155 T HN 0.628 nan 8.240 nan 0.000 0.439 156 T N 2.456 116.948 114.554 -0.103 0.000 2.915 156 T HA -0.060 4.287 4.350 -0.005 0.000 0.269 156 T C 1.871 176.540 174.700 -0.052 0.000 1.071 156 T CA 0.644 62.703 62.100 -0.067 0.000 1.132 156 T CB -0.284 68.569 68.868 -0.025 0.000 0.878 156 T HN 0.269 nan 8.240 nan 0.000 0.479 157 N N 0.433 119.127 118.700 -0.010 0.000 2.520 157 N HA -0.062 4.675 4.740 -0.005 0.000 0.185 157 N C 1.905 177.388 175.510 -0.045 0.000 1.068 157 N CA 0.631 53.697 53.050 0.027 0.000 0.911 157 N CB -0.123 38.462 38.487 0.163 0.000 0.961 157 N HN 0.516 nan 8.380 nan 0.000 0.446 158 C N -0.979 118.214 119.300 -0.178 0.000 2.426 158 C HA 0.223 4.680 4.460 -0.005 0.000 0.318 158 C C 2.532 177.439 174.990 -0.138 0.000 1.451 158 C CA -0.185 58.702 59.018 -0.219 0.000 2.090 158 C CB -1.105 26.252 27.740 -0.638 0.000 2.151 158 C HN 0.300 nan 8.230 nan 0.000 0.608 159 L N 2.646 123.764 121.223 -0.175 0.000 2.187 159 L HA 0.123 4.460 4.340 -0.005 0.000 0.213 159 L C 2.544 179.390 176.870 -0.039 0.000 1.100 159 L CA 2.332 57.123 54.840 -0.081 0.000 0.765 159 L CB -0.795 41.216 42.059 -0.081 0.000 0.904 159 L HN 0.514 nan 8.230 nan 0.000 0.437 160 A N 0.247 123.042 122.820 -0.041 0.000 1.841 160 A HA -0.118 4.199 4.320 -0.005 0.000 0.216 160 A C 0.116 177.701 177.584 0.002 0.000 1.199 160 A CA 1.980 54.008 52.037 -0.014 0.000 0.621 160 A CB -2.065 16.930 19.000 -0.009 0.000 0.835 160 A HN 0.420 nan 8.150 nan 0.000 0.445 161 P HA -0.160 nan 4.420 nan 0.000 0.211 161 P C 1.781 179.094 177.300 0.022 0.000 1.179 161 P CA 1.178 64.287 63.100 0.015 0.000 0.910 161 P CB -0.202 31.509 31.700 0.017 0.000 0.785 162 L N -0.303 120.935 121.223 0.025 0.000 2.082 162 L HA -0.306 4.031 4.340 -0.005 0.000 0.223 162 L C 2.128 179.018 176.870 0.033 0.000 1.086 162 L CA 2.664 57.523 54.840 0.031 0.000 0.793 162 L CB -1.581 40.510 42.059 0.052 0.000 0.896 162 L HN -0.054 nan 8.230 nan 0.000 0.441 163 A N -1.009 121.831 122.820 0.034 0.000 1.872 163 A HA -0.208 4.109 4.320 -0.005 0.000 0.214 163 A C 2.446 180.080 177.584 0.083 0.000 1.187 163 A CA 1.693 53.758 52.037 0.047 0.000 0.614 163 A CB -0.643 18.367 19.000 0.017 0.000 0.826 163 A HN 0.539 nan 8.150 nan 0.000 0.442 164 K N -0.081 120.361 120.400 0.069 0.000 2.032 164 K HA -0.130 4.187 4.320 -0.005 0.000 0.209 164 K C 1.819 178.466 176.600 0.078 0.000 1.048 164 K CA 1.781 58.127 56.287 0.099 0.000 0.927 164 K CB -0.340 32.196 32.500 0.060 0.000 0.712 164 K HN 0.207 nan 8.250 nan 0.000 0.441 165 V N 1.308 121.245 119.914 0.038 0.000 2.324 165 V HA -0.279 3.838 4.120 -0.005 0.000 0.250 165 V C 2.279 178.382 176.094 0.016 0.000 1.060 165 V CA 1.755 64.057 62.300 0.003 0.000 1.042 165 V CB -0.379 31.439 31.823 -0.009 0.000 0.650 165 V HN 0.287 nan 8.190 nan 0.000 0.450 166 I N -0.786 119.840 120.570 0.094 0.000 2.233 166 I HA -0.185 3.981 4.170 -0.005 0.000 0.243 166 I C 2.435 178.679 176.117 0.212 0.000 1.093 166 I CA 1.669 63.103 61.300 0.222 0.000 1.380 166 I CB -0.669 37.457 38.000 0.210 0.000 1.067 166 I HN 0.350 nan 8.210 nan 0.000 0.413 167 H N 1.096 120.202 119.070 0.061 0.000 2.319 167 H HA -0.198 4.355 4.556 -0.005 0.000 0.299 167 H C 1.808 177.129 175.328 -0.011 0.000 1.092 167 H CA 2.101 58.173 56.048 0.039 0.000 1.302 167 H CB -0.286 29.492 29.762 0.026 0.000 1.373 167 H HN 0.272 nan 8.280 nan 0.000 0.497 168 D N -0.213 120.098 120.400 -0.147 0.000 2.097 168 D HA -0.150 4.487 4.640 -0.005 0.000 0.195 168 D C 1.909 178.043 176.300 -0.277 0.000 0.989 168 D CA 1.049 54.903 54.000 -0.244 0.000 0.827 168 D CB -0.195 40.516 40.800 -0.149 0.000 0.966 168 D HN 0.452 nan 8.370 nan 0.000 0.456 169 N N -0.193 118.298 118.700 -0.348 0.000 2.135 169 N HA -0.073 4.664 4.740 -0.005 0.000 0.186 169 N C 1.335 176.419 175.510 -0.709 0.000 1.027 169 N CA 0.836 53.491 53.050 -0.660 0.000 0.849 169 N CB -0.161 37.652 38.487 -1.124 0.000 1.002 169 N HN 0.231 nan 8.380 nan 0.000 0.425 170 F N -0.236 119.699 119.950 -0.026 0.000 2.706 170 F HA 0.410 4.934 4.527 -0.005 0.000 0.313 170 F C 1.089 176.903 175.800 0.023 0.000 1.096 170 F CA -0.372 57.629 58.000 0.001 0.000 1.219 170 F CB -0.045 38.967 39.000 0.020 0.000 1.051 170 F HN -0.120 nan 8.300 nan 0.000 0.568 171 G N 2.362 111.232 108.800 0.118 0.000 3.255 171 G HA2 -0.256 3.700 3.960 -0.005 0.000 0.673 171 G HA3 -0.256 3.700 3.960 -0.005 0.000 0.673 171 G C -0.576 174.519 174.900 0.324 0.000 0.995 171 G CA -0.679 44.516 45.100 0.158 0.000 0.988 171 G HN 0.280 nan 8.290 nan 0.000 0.540 172 I N 2.805 123.692 120.570 0.527 0.000 2.385 172 I HA 0.317 4.484 4.170 -0.005 0.000 0.294 172 I C 1.069 177.270 176.117 0.139 0.000 0.988 172 I CA -1.113 60.323 61.300 0.226 0.000 1.265 172 I CB 1.235 39.270 38.000 0.058 0.000 1.388 172 I HN 0.375 nan 8.210 nan 0.000 0.480 173 I N 3.356 123.989 120.570 0.105 0.000 2.899 173 I HA 0.135 4.302 4.170 -0.005 0.000 0.257 173 I C 0.609 176.753 176.117 0.046 0.000 1.115 173 I CA 0.692 62.036 61.300 0.074 0.000 1.451 173 I CB -0.228 37.814 38.000 0.070 0.000 1.251 173 I HN 0.703 nan 8.210 nan 0.000 0.456 174 E N -0.418 119.818 120.200 0.059 0.000 2.400 174 E HA 0.582 4.929 4.350 -0.005 0.000 0.285 174 E C -0.934 175.716 176.600 0.083 0.000 1.005 174 E CA -0.724 55.706 56.400 0.049 0.000 0.816 174 E CB 1.455 31.180 29.700 0.041 0.000 1.220 174 E HN 0.103 nan 8.360 nan 0.000 0.426 175 G N 1.440 110.280 108.800 0.066 0.000 2.663 175 G HA2 0.660 4.616 3.960 -0.005 0.000 0.299 175 G HA3 0.660 4.616 3.960 -0.005 0.000 0.299 175 G C -1.527 173.406 174.900 0.055 0.000 1.372 175 G CA -0.793 44.356 45.100 0.083 0.000 0.781 175 G HN 0.441 nan 8.290 nan 0.000 0.491 176 L N -0.362 120.891 121.223 0.050 0.000 2.502 176 L HA 0.797 5.134 4.340 -0.005 0.000 0.253 176 L C -0.636 176.247 176.870 0.022 0.000 1.070 176 L CA -0.945 53.914 54.840 0.032 0.000 0.871 176 L CB 2.673 44.757 42.059 0.041 0.000 1.487 176 L HN 0.682 nan 8.230 nan 0.000 0.408 177 M N -0.013 119.596 119.600 0.014 0.000 2.578 177 M HA 0.585 5.061 4.480 -0.005 0.000 0.276 177 M C -2.007 174.302 176.300 0.016 0.000 1.245 177 M CA -0.060 55.249 55.300 0.015 0.000 0.871 177 M CB 2.770 35.376 32.600 0.011 0.000 1.722 177 M HN 0.621 nan 8.290 nan 0.000 0.473 178 T N 1.153 115.727 114.554 0.034 0.000 2.903 178 T HA 0.583 4.930 4.350 -0.005 0.000 0.299 178 T C -1.280 173.462 174.700 0.071 0.000 1.093 178 T CA -0.434 61.698 62.100 0.053 0.000 1.002 178 T CB 1.863 70.804 68.868 0.121 0.000 1.127 178 T HN 0.675 nan 8.240 nan 0.000 0.488 179 T N 1.564 116.173 114.554 0.092 0.000 3.089 179 T HA 0.354 4.701 4.350 -0.005 0.000 0.340 179 T C -0.617 174.173 174.700 0.150 0.000 1.008 179 T CA -0.437 61.738 62.100 0.126 0.000 1.096 179 T CB 0.103 69.083 68.868 0.188 0.000 1.024 179 T HN 0.350 nan 8.240 nan 0.000 0.477 180 V N 7.471 127.444 119.914 0.097 0.000 2.324 180 V HA 0.189 4.306 4.120 -0.005 0.000 0.244 180 V C 0.797 176.912 176.094 0.035 0.000 1.144 180 V CA -0.203 62.155 62.300 0.095 0.000 1.158 180 V CB -1.061 30.753 31.823 -0.015 0.000 1.254 180 V HN 0.764 nan 8.190 nan 0.000 0.492 181 H N 3.371 122.453 119.070 0.020 0.000 2.483 181 H HA 0.667 5.220 4.556 -0.005 0.000 0.338 181 H C 0.154 175.472 175.328 -0.018 0.000 1.152 181 H CA -0.089 55.950 56.048 -0.015 0.000 1.264 181 H CB 2.003 31.777 29.762 0.020 0.000 1.510 181 H HN 0.590 nan 8.280 nan 0.000 0.530 182 A N 4.274 127.219 122.820 0.208 0.000 2.322 182 A HA 0.346 4.663 4.320 -0.005 0.000 0.269 182 A C 0.652 178.364 177.584 0.213 0.000 1.094 182 A CA -0.589 51.539 52.037 0.152 0.000 0.807 182 A CB -0.215 18.799 19.000 0.024 0.000 1.047 182 A HN 0.759 nan 8.150 nan 0.000 0.487 183 I N -0.187 120.430 120.570 0.078 0.000 2.993 183 I HA 0.480 4.647 4.170 -0.005 0.000 0.286 183 I C 0.415 176.552 176.117 0.033 0.000 1.215 183 I CA 0.277 61.597 61.300 0.033 0.000 1.393 183 I CB 0.349 38.341 38.000 -0.013 0.000 1.371 183 I HN 0.722 nan 8.210 nan 0.000 0.602 184 T N 0.920 115.474 114.554 0.000 0.000 2.778 184 T HA 0.627 4.973 4.350 -0.005 0.000 0.293 184 T C 0.825 175.516 174.700 -0.015 0.000 1.144 184 T CA -0.386 61.712 62.100 -0.002 0.000 1.010 184 T CB 1.260 70.116 68.868 -0.021 0.000 1.325 184 T HN 0.829 nan 8.240 nan 0.000 0.515 185 A N 0.807 123.621 122.820 -0.011 0.000 2.054 185 A HA -0.073 4.244 4.320 -0.005 0.000 0.223 185 A C 1.953 179.521 177.584 -0.026 0.000 1.169 185 A CA 2.415 54.444 52.037 -0.014 0.000 0.655 185 A CB -1.681 17.314 19.000 -0.009 0.000 0.812 185 A HN 1.408 nan 8.150 nan 0.000 0.462 186 T N -2.543 111.991 114.554 -0.034 0.000 3.287 186 T HA 0.395 4.742 4.350 -0.005 0.000 0.253 186 T C 0.104 174.787 174.700 -0.030 0.000 0.975 186 T CA -0.333 61.745 62.100 -0.036 0.000 0.912 186 T CB -0.148 68.694 68.868 -0.044 0.000 1.071 186 T HN 0.484 nan 8.240 nan 0.000 0.578 187 Q N 1.385 121.169 119.800 -0.026 0.000 2.321 187 Q HA 0.372 4.709 4.340 -0.005 0.000 0.270 187 Q C -0.604 175.383 176.000 -0.022 0.000 1.032 187 Q CA -1.074 54.715 55.803 -0.022 0.000 0.784 187 Q CB 1.962 30.685 28.738 -0.024 0.000 1.264 187 Q HN 0.180 nan 8.270 nan 0.000 0.448 188 K N 1.303 121.694 120.400 -0.016 0.000 2.295 188 K HA 0.026 4.343 4.320 -0.005 0.000 0.270 188 K C 1.357 177.949 176.600 -0.014 0.000 1.011 188 K CA 0.188 56.467 56.287 -0.012 0.000 0.953 188 K CB 0.736 33.232 32.500 -0.007 0.000 0.956 188 K HN 0.789 nan 8.250 nan 0.000 0.477 189 T N -2.027 112.522 114.554 -0.009 0.000 2.915 189 T HA -0.034 4.313 4.350 -0.005 0.000 0.269 189 T C 0.964 175.679 174.700 0.026 0.000 1.071 189 T CA 0.960 63.052 62.100 -0.013 0.000 1.132 189 T CB -0.189 68.683 68.868 0.006 0.000 0.878 189 T HN 0.425 nan 8.240 nan 0.000 0.479 190 V N -2.231 117.714 119.914 0.052 0.000 3.147 190 V HA 0.541 4.658 4.120 -0.005 0.000 0.306 190 V C -1.489 174.640 176.094 0.059 0.000 1.209 190 V CA -1.562 60.798 62.300 0.099 0.000 1.023 190 V CB 1.451 33.337 31.823 0.105 0.000 1.059 190 V HN 0.002 nan 8.190 nan 0.000 0.435 191 D N 2.468 122.908 120.400 0.066 0.000 3.757 191 D HA 0.382 5.019 4.640 -0.005 0.000 0.272 191 D C 0.564 176.865 176.300 0.001 0.000 1.541 191 D CA 2.009 56.028 54.000 0.032 0.000 1.161 191 D CB -0.191 40.625 40.800 0.027 0.000 1.224 191 D HN 1.098 nan 8.370 nan 0.000 0.658 192 G N 1.409 110.203 108.800 -0.010 0.000 3.108 192 G HA2 0.672 4.629 3.960 -0.005 0.000 0.268 192 G HA3 0.672 4.629 3.960 -0.005 0.000 0.268 192 G C -2.642 172.223 174.900 -0.059 0.000 1.361 192 G CA -1.157 43.924 45.100 -0.031 0.000 1.047 192 G HN 0.126 nan 8.290 nan 0.000 0.540 193 P HA 0.526 nan 4.420 nan 0.000 0.278 193 P C -0.647 176.610 177.300 -0.071 0.000 1.258 193 P CA -0.383 62.653 63.100 -0.106 0.000 0.811 193 P CB 1.666 33.306 31.700 -0.100 0.000 1.063 194 S N -0.407 115.247 115.700 -0.077 0.000 2.705 194 S HA 0.110 4.577 4.470 -0.005 0.000 0.163 194 S C 0.687 175.319 174.600 0.053 0.000 0.785 194 S CA -0.079 58.119 58.200 -0.004 0.000 0.990 194 S CB -1.106 62.110 63.200 0.026 0.000 1.526 194 S HN 0.423 nan 8.310 nan 0.000 0.434 195 S N 2.407 118.134 115.700 0.044 0.000 2.512 195 S HA -0.075 4.392 4.470 -0.005 0.000 0.253 195 S C 1.256 175.994 174.600 0.230 0.000 0.984 195 S CA 0.943 59.219 58.200 0.127 0.000 0.962 195 S CB -0.243 63.000 63.200 0.073 0.000 0.747 195 S HN 0.723 nan 8.310 nan 0.000 0.525 196 K N -0.208 120.305 120.400 0.189 0.000 2.424 196 K HA 0.184 4.501 4.320 -0.005 0.000 0.198 196 K C -0.215 176.471 176.600 0.144 0.000 1.190 196 K CA 0.306 56.675 56.287 0.138 0.000 0.935 196 K CB 0.409 32.945 32.500 0.060 0.000 1.087 196 K HN 0.193 nan 8.250 nan 0.000 0.524 197 D N -0.223 120.287 120.400 0.183 0.000 2.412 197 D HA 0.054 4.690 4.640 -0.005 0.000 0.276 197 D C 0.205 176.667 176.300 0.270 0.000 1.196 197 D CA -0.452 53.641 54.000 0.155 0.000 0.905 197 D CB 0.245 41.083 40.800 0.063 0.000 1.081 197 D HN -0.052 nan 8.370 nan 0.000 0.502 198 W N 2.398 123.690 121.300 -0.014 0.000 2.317 198 W HA -0.138 4.519 4.660 -0.006 0.000 0.318 198 W C 2.194 178.711 176.519 -0.003 0.000 1.227 198 W CA 0.693 58.034 57.345 -0.007 0.000 1.269 198 W CB -0.673 28.784 29.460 -0.005 0.000 1.155 198 W HN 0.398 nan 8.180 nan 0.000 0.484 199 R N -0.714 119.935 120.500 0.248 0.000 2.094 199 R HA -0.119 4.217 4.340 -0.005 0.000 0.239 199 R C 2.383 178.742 176.300 0.098 0.000 1.137 199 R CA 1.609 57.793 56.100 0.140 0.000 0.943 199 R CB -1.423 28.931 30.300 0.091 0.000 0.850 199 R HN 0.242 nan 8.270 nan 0.000 0.433 200 G N -0.591 108.259 108.800 0.083 0.000 2.687 200 G HA2 -0.141 3.816 3.960 -0.005 0.000 0.209 200 G HA3 -0.141 3.816 3.960 -0.005 0.000 0.209 200 G C 1.038 175.962 174.900 0.040 0.000 1.146 200 G CA 0.724 45.853 45.100 0.048 0.000 0.787 200 G HN 0.472 nan 8.290 nan 0.000 0.532 201 G N 0.057 108.889 108.800 0.052 0.000 2.556 201 G HA2 0.070 4.027 3.960 -0.005 0.000 0.209 201 G HA3 0.070 4.027 3.960 -0.005 0.000 0.209 201 G C 1.126 176.037 174.900 0.019 0.000 1.159 201 G CA -0.475 44.636 45.100 0.019 0.000 0.828 201 G HN 0.239 nan 8.290 nan 0.000 0.553 202 R N 0.911 121.434 120.500 0.037 0.000 3.026 202 R HA 0.185 4.522 4.340 -0.005 0.000 0.284 202 R C 0.826 177.159 176.300 0.056 0.000 1.013 202 R CA 0.278 56.407 56.100 0.049 0.000 1.188 202 R CB -0.716 29.623 30.300 0.066 0.000 1.151 202 R HN 0.239 nan 8.270 nan 0.000 0.514 203 A N 0.416 123.292 122.820 0.093 0.000 2.580 203 A HA 0.180 4.497 4.320 -0.005 0.000 0.244 203 A C 1.357 178.956 177.584 0.026 0.000 1.045 203 A CA 0.825 52.932 52.037 0.117 0.000 0.761 203 A CB -0.061 19.121 19.000 0.305 0.000 0.962 203 A HN 0.762 nan 8.150 nan 0.000 0.512 204 A N 2.425 125.208 122.820 -0.063 0.000 1.874 204 A HA 0.065 4.381 4.320 -0.005 0.000 0.214 204 A C 2.108 179.603 177.584 -0.148 0.000 1.189 204 A CA 1.805 53.788 52.037 -0.089 0.000 0.615 204 A CB -0.560 18.383 19.000 -0.095 0.000 0.830 204 A HN 1.756 nan 8.150 nan 0.000 0.443 205 S N -2.202 113.287 115.700 -0.352 0.000 2.572 205 S HA 0.353 4.820 4.470 -0.005 0.000 0.228 205 S C 0.349 174.704 174.600 -0.408 0.000 0.963 205 S CA -0.245 57.718 58.200 -0.395 0.000 0.939 205 S CB -0.324 62.592 63.200 -0.473 0.000 0.804 205 S HN 0.240 nan 8.310 nan 0.000 0.480 206 F N 1.379 121.337 119.950 0.013 0.000 2.706 206 F HA 0.512 5.035 4.527 -0.006 0.000 0.313 206 F C 0.455 176.262 175.800 0.013 0.000 1.096 206 F CA -1.132 56.874 58.000 0.010 0.000 1.219 206 F CB -0.306 38.699 39.000 0.008 0.000 1.051 206 F HN 0.159 nan 8.300 nan 0.000 0.568 207 N N -0.547 118.240 118.700 0.144 0.000 3.038 207 N HA 0.584 5.321 4.740 -0.005 0.000 0.307 207 N C -1.090 174.464 175.510 0.073 0.000 1.441 207 N CA -0.628 52.485 53.050 0.105 0.000 0.772 207 N CB 1.683 40.232 38.487 0.103 0.000 1.651 207 N HN -0.235 nan 8.380 nan 0.000 0.593 208 I N 1.583 122.201 120.570 0.079 0.000 2.595 208 I HA 0.329 4.496 4.170 -0.005 0.000 0.275 208 I C -0.737 175.470 176.117 0.151 0.000 1.092 208 I CA -0.587 60.770 61.300 0.094 0.000 1.145 208 I CB 0.543 38.572 38.000 0.049 0.000 1.276 208 I HN 0.254 nan 8.210 nan 0.000 0.497 209 I N 5.922 126.569 120.570 0.128 0.000 2.406 209 I HA 0.229 4.396 4.170 -0.005 0.000 0.293 209 I C -2.297 173.887 176.117 0.113 0.000 1.101 209 I CA -2.296 59.072 61.300 0.112 0.000 1.334 209 I CB -0.595 37.444 38.000 0.067 0.000 1.421 209 I HN 0.126 nan 8.210 nan 0.000 0.513 210 P HA 0.107 nan 4.420 nan 0.000 0.271 210 P C -0.151 177.089 177.300 -0.099 0.000 1.233 210 P CA 0.207 63.268 63.100 -0.066 0.000 0.764 210 P CB 0.747 32.420 31.700 -0.044 0.000 0.825 211 S N 2.782 118.392 115.700 -0.150 0.000 2.502 211 S HA 0.486 4.953 4.470 -0.005 0.000 0.304 211 S C -0.097 174.424 174.600 -0.132 0.000 1.097 211 S CA -0.587 57.547 58.200 -0.111 0.000 1.045 211 S CB 0.442 63.593 63.200 -0.081 0.000 1.019 211 S HN 0.381 nan 8.310 nan 0.000 0.481 212 S N 3.202 118.839 115.700 -0.105 0.000 2.563 212 S HA 0.438 4.905 4.470 -0.005 0.000 0.284 212 S C 0.077 174.622 174.600 -0.091 0.000 1.331 212 S CA -0.190 57.951 58.200 -0.099 0.000 1.047 212 S CB 0.803 63.954 63.200 -0.081 0.000 0.859 212 S HN 0.981 nan 8.310 nan 0.000 0.514 213 T N 0.770 115.273 114.554 -0.084 0.000 3.933 213 T HA 0.497 4.844 4.350 -0.005 0.000 0.357 213 T C 0.128 174.794 174.700 -0.058 0.000 1.077 213 T CA -0.160 61.897 62.100 -0.071 0.000 1.082 213 T CB 0.394 69.220 68.868 -0.069 0.000 1.158 213 T HN 1.057 nan 8.240 nan 0.000 0.472 214 G N 2.186 110.955 108.800 -0.052 0.000 3.702 214 G HA2 0.498 4.455 3.960 -0.005 0.000 0.288 214 G HA3 0.498 4.455 3.960 -0.005 0.000 0.288 214 G C 1.317 176.193 174.900 -0.039 0.000 1.193 214 G CA 0.316 45.390 45.100 -0.043 0.000 0.952 214 G HN 1.022 nan 8.290 nan 0.000 0.544 215 A N 0.581 123.377 122.820 -0.040 0.000 1.972 215 A HA 0.222 4.539 4.320 -0.005 0.000 0.219 215 A C 2.622 180.184 177.584 -0.035 0.000 1.169 215 A CA 2.057 54.070 52.037 -0.039 0.000 0.635 215 A CB -0.205 18.772 19.000 -0.039 0.000 0.810 215 A HN 0.686 nan 8.150 nan 0.000 0.446 216 A N -0.417 122.383 122.820 -0.032 0.000 1.930 216 A HA -0.037 4.279 4.320 -0.005 0.000 0.215 216 A C 2.083 179.650 177.584 -0.028 0.000 1.176 216 A CA 1.632 53.652 52.037 -0.028 0.000 0.632 216 A CB -0.343 18.643 19.000 -0.022 0.000 0.819 216 A HN 0.515 nan 8.150 nan 0.000 0.445 217 K N -0.112 120.270 120.400 -0.029 0.000 2.148 217 K HA -0.037 4.279 4.320 -0.005 0.000 0.204 217 K C 2.001 178.585 176.600 -0.026 0.000 1.050 217 K CA 1.097 57.368 56.287 -0.027 0.000 0.942 217 K CB -0.252 32.230 32.500 -0.029 0.000 0.724 217 K HN 0.361 nan 8.250 nan 0.000 0.446 218 A N 0.522 123.325 122.820 -0.028 0.000 1.968 218 A HA -0.048 4.268 4.320 -0.005 0.000 0.217 218 A C 2.126 179.697 177.584 -0.021 0.000 1.169 218 A CA 1.094 53.114 52.037 -0.027 0.000 0.638 218 A CB -0.414 18.567 19.000 -0.030 0.000 0.812 218 A HN 0.143 nan 8.150 nan 0.000 0.446 219 V N 0.310 120.211 119.914 -0.023 0.000 2.282 219 V HA -0.285 3.831 4.120 -0.005 0.000 0.249 219 V C 2.843 178.926 176.094 -0.018 0.000 1.057 219 V CA 2.075 64.362 62.300 -0.020 0.000 1.032 219 V CB -1.652 30.154 31.823 -0.027 0.000 0.645 219 V HN 0.601 nan 8.190 nan 0.000 0.447 220 G N -0.380 108.407 108.800 -0.023 0.000 2.507 220 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.221 220 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.221 220 G C 1.654 176.550 174.900 -0.007 0.000 1.119 220 G CA 1.211 46.299 45.100 -0.020 0.000 0.751 220 G HN 0.527 nan 8.290 nan 0.000 0.574 221 K N -0.182 120.215 120.400 -0.005 0.000 2.116 221 K HA 0.046 4.363 4.320 -0.005 0.000 0.203 221 K C 2.462 179.077 176.600 0.025 0.000 1.052 221 K CA 1.167 57.458 56.287 0.006 0.000 0.952 221 K CB -0.024 32.472 32.500 -0.005 0.000 0.729 221 K HN 0.390 nan 8.250 nan 0.000 0.446 222 V N -1.137 118.792 119.914 0.024 0.000 3.623 222 V HA 0.206 4.323 4.120 -0.005 0.000 0.271 222 V C 0.451 176.571 176.094 0.043 0.000 1.248 222 V CA 0.356 62.686 62.300 0.049 0.000 1.156 222 V CB -0.402 31.448 31.823 0.046 0.000 0.870 222 V HN 0.071 nan 8.190 nan 0.000 0.453 223 L N 0.381 121.620 121.223 0.027 0.000 2.490 223 L HA 0.366 4.703 4.340 -0.005 0.000 0.261 223 L C -1.855 175.023 176.870 0.014 0.000 1.232 223 L CA -1.255 53.601 54.840 0.027 0.000 0.892 223 L CB 1.841 43.911 42.059 0.017 0.000 1.085 223 L HN 0.002 nan 8.230 nan 0.000 0.491 224 P HA -0.303 nan 4.420 nan 0.000 0.218 224 P C 1.131 178.439 177.300 0.014 0.000 1.132 224 P CA 1.590 64.704 63.100 0.022 0.000 0.968 224 P CB 0.221 31.941 31.700 0.034 0.000 0.783 225 D N -1.018 119.404 120.400 0.037 0.000 2.354 225 D HA -0.129 4.508 4.640 -0.005 0.000 0.216 225 D C 1.547 177.816 176.300 -0.052 0.000 0.970 225 D CA 0.720 54.746 54.000 0.044 0.000 0.905 225 D CB -0.231 40.666 40.800 0.162 0.000 0.903 225 D HN 0.190 nan 8.370 nan 0.000 0.508 226 L N 0.064 121.219 121.223 -0.114 0.000 2.567 226 L HA 0.035 4.372 4.340 -0.005 0.000 0.225 226 L C 1.139 177.953 176.870 -0.093 0.000 1.119 226 L CA -0.319 54.406 54.840 -0.192 0.000 0.871 226 L CB -0.178 41.752 42.059 -0.216 0.000 1.036 226 L HN -0.062 nan 8.230 nan 0.000 0.459 227 N N 0.979 119.649 118.700 -0.051 0.000 2.292 227 N HA -0.119 4.617 4.740 -0.005 0.000 0.242 227 N C 1.307 176.801 175.510 -0.026 0.000 1.243 227 N CA 1.518 54.550 53.050 -0.030 0.000 0.851 227 N CB 0.906 39.384 38.487 -0.014 0.000 1.093 227 N HN 0.316 nan 8.380 nan 0.000 0.450 228 G N 2.784 111.571 108.800 -0.021 0.000 2.300 228 G HA2 -0.351 3.606 3.960 -0.005 0.000 0.267 228 G HA3 -0.351 3.606 3.960 -0.005 0.000 0.267 228 G C 0.778 175.669 174.900 -0.015 0.000 0.980 228 G CA 1.110 46.201 45.100 -0.016 0.000 0.635 228 G HN 0.725 nan 8.290 nan 0.000 0.552 229 K N -0.354 120.031 120.400 -0.024 0.000 2.410 229 K HA 0.538 4.855 4.320 -0.005 0.000 0.200 229 K C 0.570 177.160 176.600 -0.016 0.000 1.023 229 K CA 0.102 56.378 56.287 -0.019 0.000 1.149 229 K CB 0.360 32.840 32.500 -0.034 0.000 0.859 229 K HN 0.394 nan 8.250 nan 0.000 0.514 230 L N -0.937 120.275 121.223 -0.019 0.000 2.403 230 L HA 0.511 4.848 4.340 -0.005 0.000 0.253 230 L C -0.573 176.289 176.870 -0.013 0.000 1.045 230 L CA -0.957 53.874 54.840 -0.014 0.000 0.845 230 L CB 2.559 44.603 42.059 -0.025 0.000 1.447 230 L HN -0.127 nan 8.230 nan 0.000 0.411 231 T N -0.568 113.979 114.554 -0.012 0.000 3.209 231 T HA 0.470 4.817 4.350 -0.005 0.000 0.399 231 T C -1.106 173.585 174.700 -0.015 0.000 1.719 231 T CA 0.062 62.152 62.100 -0.017 0.000 1.039 231 T CB 0.577 69.434 68.868 -0.017 0.000 1.742 231 T HN 1.155 nan 8.240 nan 0.000 0.485 232 G N 2.523 111.308 108.800 -0.026 0.000 2.846 232 G HA2 0.844 4.800 3.960 -0.005 0.000 0.299 232 G HA3 0.844 4.800 3.960 -0.005 0.000 0.299 232 G C -0.686 174.177 174.900 -0.061 0.000 1.242 232 G CA -0.179 44.902 45.100 -0.031 0.000 0.800 232 G HN 1.125 nan 8.290 nan 0.000 0.538 233 M N -2.591 116.958 119.600 -0.086 0.000 3.022 233 M HA 0.913 5.389 4.480 -0.005 0.000 0.289 233 M C -0.387 175.809 176.300 -0.173 0.000 1.256 233 M CA -0.673 54.532 55.300 -0.159 0.000 0.750 233 M CB 1.388 33.841 32.600 -0.245 0.000 1.788 233 M HN 1.496 nan 8.290 nan 0.000 0.428 234 S N -0.016 115.501 115.700 -0.304 0.000 2.547 234 S HA 0.784 5.251 4.470 -0.005 0.000 0.270 234 S C -1.839 172.526 174.600 -0.392 0.000 1.150 234 S CA -0.599 57.471 58.200 -0.217 0.000 0.850 234 S CB 1.331 64.486 63.200 -0.075 0.000 1.118 234 S HN 0.516 nan 8.310 nan 0.000 0.461 235 F N 2.261 122.225 119.950 0.024 0.000 2.499 235 F HA 0.528 5.052 4.527 -0.005 0.000 0.333 235 F C 0.499 176.316 175.800 0.028 0.000 1.138 235 F CA -0.692 57.318 58.000 0.015 0.000 0.945 235 F CB 1.989 40.990 39.000 0.003 0.000 1.181 235 F HN 0.424 nan 8.300 nan 0.000 0.435 236 R N 3.656 124.266 120.500 0.183 0.000 2.593 236 R HA 0.314 4.650 4.340 -0.005 0.000 0.282 236 R C -0.516 175.845 176.300 0.100 0.000 1.300 236 R CA -0.286 55.886 56.100 0.121 0.000 1.221 236 R CB 0.295 30.631 30.300 0.060 0.000 1.157 236 R HN 0.534 nan 8.270 nan 0.000 0.555 237 V N 0.690 120.656 119.914 0.088 0.000 3.036 237 V HA 0.452 4.569 4.120 -0.005 0.000 0.308 237 V C -2.108 173.994 176.094 0.012 0.000 1.070 237 V CA -2.452 59.873 62.300 0.042 0.000 1.056 237 V CB 0.999 32.832 31.823 0.018 0.000 1.084 237 V HN 0.349 nan 8.190 nan 0.000 0.471 238 P HA 0.245 nan 4.420 nan 0.000 0.259 238 P C -0.388 176.892 177.300 -0.034 0.000 1.635 238 P CA 0.571 63.647 63.100 -0.040 0.000 1.199 238 P CB -0.552 31.123 31.700 -0.042 0.000 1.850 239 T N -2.491 112.045 114.554 -0.029 0.000 2.853 239 T HA 0.202 4.549 4.350 -0.005 0.000 0.311 239 T C 0.383 175.066 174.700 -0.028 0.000 1.307 239 T CA -0.646 61.438 62.100 -0.026 0.000 1.019 239 T CB 1.470 70.330 68.868 -0.015 0.000 1.264 239 T HN -0.080 nan 8.240 nan 0.000 0.497 240 V N -0.201 119.692 119.914 -0.035 0.000 2.649 240 V HA 0.228 4.345 4.120 -0.005 0.000 0.248 240 V C 0.215 176.291 176.094 -0.030 0.000 1.054 240 V CA 2.199 64.476 62.300 -0.039 0.000 1.073 240 V CB -0.524 31.264 31.823 -0.058 0.000 0.699 240 V HN 1.059 nan 8.190 nan 0.000 0.463 241 D N -2.767 117.614 120.400 -0.032 0.000 2.768 241 D HA 0.450 5.087 4.640 -0.005 0.000 0.327 241 D C -1.011 175.271 176.300 -0.031 0.000 1.302 241 D CA 0.618 54.603 54.000 -0.025 0.000 0.897 241 D CB 2.073 42.855 40.800 -0.030 0.000 1.420 241 D HN 0.122 nan 8.370 nan 0.000 0.494 242 V N -0.117 119.770 119.914 -0.045 0.000 3.605 242 V HA -0.003 4.114 4.120 -0.005 0.000 0.515 242 V C -0.351 175.597 176.094 -0.243 0.000 0.682 242 V CA 0.804 63.076 62.300 -0.048 0.000 2.069 242 V CB -1.234 30.698 31.823 0.181 0.000 2.488 242 V HN 0.628 nan 8.190 nan 0.000 0.512 243 S N 1.867 117.235 115.700 -0.555 0.000 2.740 243 S HA 0.920 5.387 4.470 -0.005 0.000 0.300 243 S C -0.478 173.755 174.600 -0.612 0.000 1.147 243 S CA -0.194 57.580 58.200 -0.709 0.000 0.871 243 S CB 2.476 64.972 63.200 -1.173 0.000 1.173 243 S HN 1.498 nan 8.310 nan 0.000 0.510 244 V N 1.011 120.665 119.914 -0.434 0.000 3.007 244 V HA 0.702 4.819 4.120 -0.005 0.000 0.311 244 V C -1.648 174.440 176.094 -0.009 0.000 1.120 244 V CA -0.575 61.496 62.300 -0.383 0.000 0.980 244 V CB 2.088 33.410 31.823 -0.834 0.000 1.033 244 V HN 0.674 nan 8.190 nan 0.000 0.429 245 V N 4.400 124.346 119.914 0.054 0.000 2.347 245 V HA 0.451 4.567 4.120 -0.005 0.000 0.280 245 V C -0.596 175.513 176.094 0.025 0.000 1.021 245 V CA -0.461 61.888 62.300 0.082 0.000 0.847 245 V CB 1.453 33.326 31.823 0.083 0.000 0.990 245 V HN 0.892 nan 8.190 nan 0.000 0.444 246 D N 4.895 125.307 120.400 0.020 0.000 2.467 246 D HA 0.328 4.965 4.640 -0.005 0.000 0.220 246 D C -0.802 175.513 176.300 0.025 0.000 1.103 246 D CA -0.315 53.693 54.000 0.014 0.000 0.886 246 D CB 1.373 42.179 40.800 0.010 0.000 1.025 246 D HN 0.377 nan 8.370 nan 0.000 0.514 247 L N 4.033 125.276 121.223 0.034 0.000 2.313 247 L HA 0.435 4.771 4.340 -0.005 0.000 0.273 247 L C -0.641 176.231 176.870 0.003 0.000 1.028 247 L CA -0.295 54.561 54.840 0.027 0.000 0.871 247 L CB 1.204 43.289 42.059 0.043 0.000 1.242 247 L HN 0.124 nan 8.230 nan 0.000 0.434 248 T N 4.122 118.657 114.554 -0.032 0.000 2.749 248 T HA 0.581 4.928 4.350 -0.005 0.000 0.295 248 T C -0.562 174.102 174.700 -0.060 0.000 0.936 248 T CA -0.106 61.919 62.100 -0.125 0.000 1.060 248 T CB 1.063 69.823 68.868 -0.180 0.000 0.904 248 T HN 0.439 nan 8.240 nan 0.000 0.500 249 V N 3.812 123.695 119.914 -0.052 0.000 3.120 249 V HA 0.531 4.648 4.120 -0.005 0.000 0.303 249 V C -1.250 174.957 176.094 0.187 0.000 1.238 249 V CA -1.089 61.266 62.300 0.092 0.000 1.008 249 V CB 2.508 34.376 31.823 0.075 0.000 1.064 249 V HN 0.774 nan 8.190 nan 0.000 0.434 250 R N 4.612 125.267 120.500 0.258 0.000 2.428 250 R HA 0.639 4.975 4.340 -0.005 0.000 0.294 250 R C -0.701 175.696 176.300 0.162 0.000 1.000 250 R CA -0.587 55.663 56.100 0.250 0.000 0.960 250 R CB 1.604 32.022 30.300 0.196 0.000 1.076 250 R HN 0.692 nan 8.270 nan 0.000 0.475 251 I N -0.669 119.989 120.570 0.147 0.000 2.740 251 I HA 0.333 4.500 4.170 -0.005 0.000 0.303 251 I C 0.573 176.769 176.117 0.131 0.000 1.044 251 I CA -0.748 60.645 61.300 0.154 0.000 1.064 251 I CB 1.709 39.813 38.000 0.173 0.000 1.249 251 I HN 0.469 nan 8.210 nan 0.000 0.433 252 E N 2.346 122.627 120.200 0.136 0.000 2.152 252 E HA 0.030 4.377 4.350 -0.005 0.000 0.192 252 E C 0.140 176.800 176.600 0.100 0.000 0.983 252 E CA 1.095 57.556 56.400 0.102 0.000 0.818 252 E CB 0.181 29.935 29.700 0.089 0.000 0.758 252 E HN 0.523 nan 8.360 nan 0.000 0.467 253 K N 1.113 121.598 120.400 0.140 0.000 2.290 253 K HA 0.363 4.680 4.320 -0.005 0.000 0.250 253 K C -0.778 175.919 176.600 0.162 0.000 1.092 253 K CA -0.371 56.005 56.287 0.149 0.000 1.006 253 K CB 1.084 33.686 32.500 0.170 0.000 1.549 253 K HN -0.050 nan 8.250 nan 0.000 0.436 254 A N 2.327 125.206 122.820 0.099 0.000 2.581 254 A HA 0.188 4.504 4.320 -0.005 0.000 0.257 254 A C 0.004 177.625 177.584 0.061 0.000 1.022 254 A CA 0.539 52.615 52.037 0.065 0.000 0.812 254 A CB -0.145 18.888 19.000 0.054 0.000 0.918 254 A HN 0.668 nan 8.150 nan 0.000 0.516 255 A N 3.417 126.227 122.820 -0.017 0.000 2.422 255 A HA 0.709 5.026 4.320 -0.005 0.000 0.302 255 A C 0.330 177.857 177.584 -0.096 0.000 1.041 255 A CA 0.009 52.018 52.037 -0.047 0.000 0.708 255 A CB 0.775 19.726 19.000 -0.083 0.000 1.257 255 A HN 1.960 nan 8.150 nan 0.000 0.414 256 S N 1.207 116.902 115.700 -0.008 0.000 2.566 256 S HA 0.064 4.531 4.470 -0.005 0.000 0.280 256 S C 0.803 175.419 174.600 0.026 0.000 1.343 256 S CA 0.363 58.584 58.200 0.034 0.000 1.036 256 S CB -0.000 63.237 63.200 0.063 0.000 0.866 256 S HN 1.009 nan 8.310 nan 0.000 0.526 257 Y N 1.515 121.796 120.300 -0.032 0.000 2.207 257 Y HA -0.210 4.337 4.550 -0.006 0.000 0.287 257 Y C 2.007 177.937 175.900 0.050 0.000 1.156 257 Y CA 2.230 60.326 58.100 -0.007 0.000 1.182 257 Y CB -0.431 38.050 38.460 0.036 0.000 0.979 257 Y HN 0.817 nan 8.280 nan 0.000 0.521 258 D N -0.255 120.203 120.400 0.096 0.000 2.117 258 D HA -0.180 4.456 4.640 -0.005 0.000 0.197 258 D C 2.230 178.535 176.300 0.007 0.000 0.987 258 D CA 1.346 55.376 54.000 0.051 0.000 0.829 258 D CB -0.256 40.603 40.800 0.098 0.000 0.961 258 D HN 0.471 nan 8.370 nan 0.000 0.460 259 A N 0.525 123.360 122.820 0.025 0.000 2.024 259 A HA -0.159 4.158 4.320 -0.005 0.000 0.220 259 A C 2.274 179.970 177.584 0.187 0.000 1.164 259 A CA 0.952 53.050 52.037 0.101 0.000 0.643 259 A CB -0.510 18.571 19.000 0.134 0.000 0.806 259 A HN 0.274 nan 8.150 nan 0.000 0.451 260 I N -1.161 119.369 120.570 -0.067 0.000 2.339 260 I HA -0.157 4.010 4.170 -0.005 0.000 0.245 260 I C 2.299 178.361 176.117 -0.090 0.000 1.096 260 I CA 1.034 62.289 61.300 -0.076 0.000 1.408 260 I CB -0.391 37.375 38.000 -0.390 0.000 1.092 260 I HN 0.158 nan 8.210 nan 0.000 0.423 261 K N 1.396 121.708 120.400 -0.147 0.000 2.032 261 K HA -0.235 4.082 4.320 -0.005 0.000 0.218 261 K C 2.330 178.958 176.600 0.047 0.000 1.054 261 K CA 2.445 58.806 56.287 0.122 0.000 0.941 261 K CB -0.440 32.167 32.500 0.179 0.000 0.720 261 K HN 0.432 nan 8.250 nan 0.000 0.449 262 S N 0.630 116.313 115.700 -0.029 0.000 2.387 262 S HA -0.035 4.432 4.470 -0.005 0.000 0.226 262 S C 2.273 176.828 174.600 -0.075 0.000 1.026 262 S CA 0.765 58.904 58.200 -0.102 0.000 0.972 262 S CB -0.245 62.925 63.200 -0.050 0.000 0.814 262 S HN 0.337 nan 8.310 nan 0.000 0.477 263 A N 2.465 125.288 122.820 0.005 0.000 1.877 263 A HA 0.041 4.358 4.320 -0.005 0.000 0.216 263 A C 2.213 179.769 177.584 -0.046 0.000 1.186 263 A CA 1.494 53.525 52.037 -0.010 0.000 0.620 263 A CB -0.694 18.365 19.000 0.097 0.000 0.822 263 A HN 0.484 nan 8.150 nan 0.000 0.443 264 I N -0.097 120.442 120.570 -0.051 0.000 2.110 264 I HA -0.203 3.964 4.170 -0.005 0.000 0.236 264 I C 2.394 178.507 176.117 -0.007 0.000 1.068 264 I CA 1.967 63.221 61.300 -0.076 0.000 1.333 264 I CB -1.366 36.467 38.000 -0.277 0.000 1.054 264 I HN 0.412 nan 8.210 nan 0.000 0.402 265 K N 0.793 121.144 120.400 -0.081 0.000 2.113 265 K HA -0.180 4.137 4.320 -0.005 0.000 0.208 265 K C 2.116 178.599 176.600 -0.195 0.000 1.047 265 K CA 1.976 58.042 56.287 -0.369 0.000 0.928 265 K CB 0.059 31.847 32.500 -1.186 0.000 0.716 265 K HN 0.174 nan 8.250 nan 0.000 0.446 266 S N -0.141 115.470 115.700 -0.150 0.000 2.489 266 S HA 0.008 4.475 4.470 -0.005 0.000 0.228 266 S C 1.709 176.271 174.600 -0.063 0.000 0.995 266 S CA 0.686 58.826 58.200 -0.099 0.000 0.934 266 S CB 0.196 63.342 63.200 -0.089 0.000 0.771 266 S HN 0.481 nan 8.310 nan 0.000 0.522 267 A N 1.786 124.575 122.820 -0.052 0.000 1.898 267 A HA 0.016 4.333 4.320 -0.005 0.000 0.214 267 A C 1.879 179.458 177.584 -0.008 0.000 1.183 267 A CA 1.261 53.279 52.037 -0.032 0.000 0.622 267 A CB -0.535 18.447 19.000 -0.031 0.000 0.824 267 A HN 0.525 nan 8.150 nan 0.000 0.444 268 S N -0.410 115.298 115.700 0.013 0.000 2.871 268 S HA 0.283 4.750 4.470 -0.005 0.000 0.254 268 S C 0.020 174.633 174.600 0.022 0.000 1.088 268 S CA 0.082 58.306 58.200 0.040 0.000 1.166 268 S CB -0.395 62.868 63.200 0.104 0.000 0.826 268 S HN 0.537 nan 8.310 nan 0.000 0.471 269 E N -0.429 119.769 120.200 -0.003 0.000 3.293 269 E HA 0.326 4.673 4.350 -0.005 0.000 0.174 269 E C 0.650 177.243 176.600 -0.012 0.000 0.958 269 E CA -0.038 56.356 56.400 -0.010 0.000 1.352 269 E CB 0.814 30.496 29.700 -0.030 0.000 1.066 269 E HN 0.590 nan 8.360 nan 0.000 0.448 270 G N 1.366 110.161 108.800 -0.008 0.000 4.099 270 G HA2 -0.154 3.803 3.960 -0.005 0.000 0.114 270 G HA3 -0.154 3.803 3.960 -0.005 0.000 0.114 270 G C 0.806 175.701 174.900 -0.008 0.000 1.603 270 G CA 0.102 45.196 45.100 -0.010 0.000 1.010 270 G HN 0.032 nan 8.290 nan 0.000 0.324 271 K N 0.316 120.709 120.400 -0.012 0.000 2.288 271 K HA 0.323 4.640 4.320 -0.005 0.000 0.201 271 K C 1.161 177.759 176.600 -0.004 0.000 1.048 271 K CA 0.922 57.203 56.287 -0.010 0.000 0.956 271 K CB -0.163 32.327 32.500 -0.017 0.000 0.746 271 K HN 0.333 nan 8.250 nan 0.000 0.461 272 L N 0.772 121.995 121.223 -0.000 0.000 3.229 272 L HA 0.262 4.599 4.340 -0.005 0.000 0.286 272 L C -0.307 176.571 176.870 0.014 0.000 1.239 272 L CA -0.529 54.316 54.840 0.007 0.000 1.035 272 L CB 0.657 42.721 42.059 0.008 0.000 1.408 272 L HN -0.062 nan 8.230 nan 0.000 0.593 273 K N 1.309 121.716 120.400 0.012 0.000 2.412 273 K HA 0.315 4.632 4.320 -0.005 0.000 0.284 273 K C 1.090 177.700 176.600 0.017 0.000 1.046 273 K CA 1.074 57.372 56.287 0.017 0.000 0.999 273 K CB 0.368 32.876 32.500 0.013 0.000 0.941 273 K HN 0.271 nan 8.250 nan 0.000 0.474 274 G N 3.671 112.485 108.800 0.023 0.000 2.184 274 G HA2 -0.170 3.787 3.960 -0.005 0.000 0.206 274 G HA3 -0.170 3.787 3.960 -0.005 0.000 0.206 274 G C 0.328 175.238 174.900 0.018 0.000 0.995 274 G CA -0.066 45.046 45.100 0.021 0.000 0.651 274 G HN 0.531 nan 8.290 nan 0.000 0.511 275 I N -0.662 119.921 120.570 0.022 0.000 3.623 275 I HA 0.495 4.662 4.170 -0.005 0.000 0.253 275 I C 1.019 177.159 176.117 0.038 0.000 1.144 275 I CA 0.339 61.652 61.300 0.021 0.000 1.461 275 I CB -0.391 37.617 38.000 0.014 0.000 1.575 275 I HN 0.235 nan 8.210 nan 0.000 0.445 276 I N 0.691 121.288 120.570 0.045 0.000 2.607 276 I HA 0.679 4.846 4.170 -0.005 0.000 0.305 276 I C 0.013 176.180 176.117 0.082 0.000 0.995 276 I CA -0.234 61.107 61.300 0.068 0.000 1.148 276 I CB 1.701 39.742 38.000 0.068 0.000 1.323 276 I HN 0.137 nan 8.210 nan 0.000 0.461 277 G N 4.559 113.424 108.800 0.108 0.000 2.658 277 G HA2 0.528 4.484 3.960 -0.005 0.000 0.292 277 G HA3 0.528 4.484 3.960 -0.005 0.000 0.292 277 G C -2.275 172.761 174.900 0.227 0.000 1.320 277 G CA -0.508 44.663 45.100 0.118 0.000 0.933 277 G HN 0.608 nan 8.290 nan 0.000 0.476 278 Y N 0.955 121.310 120.300 0.092 0.000 2.322 278 Y HA 0.500 5.047 4.550 -0.005 0.000 0.324 278 Y C -0.615 175.338 175.900 0.088 0.000 1.027 278 Y CA -0.938 57.257 58.100 0.158 0.000 1.179 278 Y CB 1.786 40.345 38.460 0.165 0.000 1.136 278 Y HN 0.597 nan 8.280 nan 0.000 0.449 279 V N 2.621 122.436 119.914 -0.164 0.000 2.540 279 V HA 0.567 4.684 4.120 -0.005 0.000 0.302 279 V C -0.814 175.162 176.094 -0.197 0.000 1.035 279 V CA -0.851 61.402 62.300 -0.078 0.000 0.873 279 V CB 1.746 33.555 31.823 -0.023 0.000 0.992 279 V HN 0.795 nan 8.190 nan 0.000 0.428 280 E N 3.238 123.414 120.200 -0.041 0.000 3.312 280 E HA 0.560 4.907 4.350 -0.005 0.000 0.215 280 E C -0.798 175.802 176.600 0.000 0.000 1.160 280 E CA -0.399 55.983 56.400 -0.029 0.000 1.267 280 E CB 0.735 30.498 29.700 0.106 0.000 1.361 280 E HN 0.871 nan 8.360 nan 0.000 0.433 281 E N 0.936 121.120 120.200 -0.027 0.000 2.413 281 E HA 0.185 4.532 4.350 -0.005 0.000 0.277 281 E C -1.088 175.476 176.600 -0.059 0.000 0.958 281 E CA -0.924 55.459 56.400 -0.028 0.000 0.779 281 E CB 1.515 31.203 29.700 -0.022 0.000 1.278 281 E HN 0.152 nan 8.360 nan 0.000 0.456 282 D N 2.812 123.175 120.400 -0.061 0.000 2.541 282 D HA 0.128 4.765 4.640 -0.005 0.000 0.231 282 D C -0.229 175.986 176.300 -0.142 0.000 1.163 282 D CA 0.541 54.493 54.000 -0.079 0.000 1.077 282 D CB -0.004 40.761 40.800 -0.057 0.000 1.110 282 D HN 0.196 nan 8.370 nan 0.000 0.499 283 L N 0.377 121.465 121.223 -0.225 0.000 2.331 283 L HA 0.621 4.957 4.340 -0.005 0.000 0.268 283 L C 0.810 177.318 176.870 -0.604 0.000 1.015 283 L CA -1.058 53.523 54.840 -0.431 0.000 0.807 283 L CB 1.389 43.101 42.059 -0.578 0.000 1.293 283 L HN -0.048 nan 8.230 nan 0.000 0.451 284 V N -2.942 116.493 119.914 -0.798 0.000 3.271 284 V HA 0.455 4.572 4.120 -0.005 0.000 0.305 284 V C 1.047 176.460 176.094 -1.134 0.000 1.303 284 V CA 0.157 62.018 62.300 -0.731 0.000 1.038 284 V CB 0.917 32.580 31.823 -0.266 0.000 1.197 284 V HN 0.897 nan 8.190 nan 0.000 0.478 285 S N 0.901 116.407 115.700 -0.323 0.000 2.344 285 S HA -0.223 4.243 4.470 -0.005 0.000 0.217 285 S C 1.938 176.429 174.600 -0.182 0.000 1.033 285 S CA 2.403 60.619 58.200 0.026 0.000 1.017 285 S CB -1.660 61.691 63.200 0.252 0.000 0.941 285 S HN 1.639 nan 8.310 nan 0.000 0.430 286 T N -0.726 113.730 114.554 -0.163 0.000 2.946 286 T HA -0.088 4.259 4.350 -0.005 0.000 0.271 286 T C 1.328 175.904 174.700 -0.207 0.000 1.104 286 T CA 1.397 63.414 62.100 -0.138 0.000 1.114 286 T CB -0.764 68.037 68.868 -0.110 0.000 0.867 286 T HN 0.298 nan 8.240 nan 0.000 0.513 287 D N 0.477 120.618 120.400 -0.431 0.000 2.310 287 D HA 0.009 4.646 4.640 -0.005 0.000 0.212 287 D C 0.015 176.151 176.300 -0.274 0.000 0.965 287 D CA 0.704 54.406 54.000 -0.498 0.000 0.879 287 D CB -0.089 40.182 40.800 -0.882 0.000 0.921 287 D HN 0.480 nan 8.370 nan 0.000 0.510 288 F N 0.235 120.084 119.950 -0.169 0.000 2.908 288 F HA 0.198 4.723 4.527 -0.004 0.000 0.328 288 F C 0.104 175.906 175.800 0.004 0.000 1.211 288 F CA -0.940 57.008 58.000 -0.087 0.000 1.291 288 F CB 0.023 38.970 39.000 -0.088 0.000 0.962 288 F HN -0.367 nan 8.300 nan 0.000 0.505 289 V N 0.882 120.884 119.914 0.148 0.000 2.338 289 V HA 0.564 4.681 4.120 -0.005 0.000 0.255 289 V C 0.989 177.133 176.094 0.083 0.000 1.082 289 V CA 0.430 62.808 62.300 0.131 0.000 0.951 289 V CB 0.322 32.174 31.823 0.048 0.000 1.102 289 V HN 0.697 nan 8.190 nan 0.000 0.489 290 G N 3.617 112.475 108.800 0.096 0.000 2.205 290 G HA2 -0.180 3.777 3.960 -0.005 0.000 0.180 290 G HA3 -0.180 3.777 3.960 -0.005 0.000 0.180 290 G C 0.145 175.100 174.900 0.092 0.000 1.004 290 G CA -0.124 44.864 45.100 -0.187 0.000 0.670 290 G HN 0.633 nan 8.290 nan 0.000 0.496 291 D N 2.465 122.970 120.400 0.175 0.000 2.380 291 D HA 0.240 4.877 4.640 -0.005 0.000 0.270 291 D C 1.910 178.356 176.300 0.244 0.000 1.363 291 D CA 0.762 54.852 54.000 0.151 0.000 1.057 291 D CB 0.237 41.058 40.800 0.035 0.000 1.096 291 D HN 0.464 nan 8.370 nan 0.000 0.524 292 S N 2.866 118.752 115.700 0.309 0.000 2.672 292 S HA -0.131 4.336 4.470 -0.005 0.000 0.250 292 S C 0.911 175.577 174.600 0.110 0.000 0.975 292 S CA 0.035 58.387 58.200 0.254 0.000 0.971 292 S CB 0.025 63.362 63.200 0.228 0.000 0.765 292 S HN 0.240 nan 8.310 nan 0.000 0.543 293 R N 0.633 121.195 120.500 0.103 0.000 2.528 293 R HA 0.552 4.889 4.340 -0.005 0.000 0.271 293 R C 1.383 177.740 176.300 0.096 0.000 1.056 293 R CA 0.016 56.157 56.100 0.069 0.000 1.117 293 R CB 0.536 30.861 30.300 0.041 0.000 1.085 293 R HN 0.147 nan 8.270 nan 0.000 0.530 294 S N -0.946 114.800 115.700 0.075 0.000 2.404 294 S HA 0.050 4.517 4.470 -0.005 0.000 0.223 294 S C 0.409 175.074 174.600 0.109 0.000 1.040 294 S CA 0.568 58.820 58.200 0.086 0.000 0.957 294 S CB 0.173 63.395 63.200 0.036 0.000 0.826 294 S HN 0.537 nan 8.310 nan 0.000 0.491 295 S N 0.051 115.809 115.700 0.097 0.000 2.548 295 S HA 0.700 5.167 4.470 -0.005 0.000 0.286 295 S C -1.446 173.229 174.600 0.125 0.000 1.098 295 S CA -0.810 57.465 58.200 0.125 0.000 0.930 295 S CB 0.853 64.107 63.200 0.091 0.000 1.070 295 S HN 0.232 nan 8.310 nan 0.000 0.480 296 I N 4.001 124.665 120.570 0.158 0.000 2.796 296 I HA 0.320 4.487 4.170 -0.005 0.000 0.277 296 I C -0.533 175.687 176.117 0.172 0.000 1.331 296 I CA -0.616 60.726 61.300 0.070 0.000 0.983 296 I CB 0.586 38.459 38.000 -0.212 0.000 1.410 296 I HN 0.557 nan 8.210 nan 0.000 0.561 297 F N 4.324 124.310 119.950 0.060 0.000 2.623 297 F HA -0.105 4.419 4.527 -0.004 0.000 0.381 297 F C 0.789 176.572 175.800 -0.028 0.000 1.081 297 F CA 0.753 58.779 58.000 0.042 0.000 1.293 297 F CB 0.345 39.356 39.000 0.019 0.000 1.006 297 F HN 0.423 nan 8.300 nan 0.000 0.578 298 D N 5.982 126.013 120.400 -0.615 0.000 2.473 298 D HA 0.366 5.003 4.640 -0.005 0.000 0.226 298 D C 0.708 176.465 176.300 -0.906 0.000 1.089 298 D CA 0.351 54.069 54.000 -0.470 0.000 0.883 298 D CB 1.294 42.128 40.800 0.056 0.000 1.029 298 D HN 0.753 nan 8.370 nan 0.000 0.517 299 A N 4.977 127.245 122.820 -0.920 0.000 1.885 299 A HA -0.220 4.097 4.320 -0.005 0.000 0.215 299 A C 1.086 178.557 177.584 -0.189 0.000 1.255 299 A CA 1.228 52.914 52.037 -0.584 0.000 0.692 299 A CB -0.375 18.417 19.000 -0.346 0.000 0.842 299 A HN 0.572 nan 8.150 nan 0.000 0.465 300 K N 0.247 120.592 120.400 -0.092 0.000 2.054 300 K HA 0.379 4.696 4.320 -0.005 0.000 0.242 300 K C 0.262 176.837 176.600 -0.041 0.000 1.157 300 K CA 0.263 56.539 56.287 -0.018 0.000 1.079 300 K CB -0.088 32.408 32.500 -0.006 0.000 1.331 300 K HN 0.553 nan 8.250 nan 0.000 0.317 301 A N 1.833 124.627 122.820 -0.043 0.000 1.703 301 A HA 0.201 4.518 4.320 -0.005 0.000 0.152 301 A C 0.816 178.387 177.584 -0.022 0.000 1.447 301 A CA 0.156 52.183 52.037 -0.017 0.000 1.675 301 A CB -0.455 18.549 19.000 0.006 0.000 1.582 301 A HN 0.566 nan 8.150 nan 0.000 0.983 302 G N 0.093 108.895 108.800 0.005 0.000 2.594 302 G HA2 0.450 4.407 3.960 -0.005 0.000 0.243 302 G HA3 0.450 4.407 3.960 -0.005 0.000 0.243 302 G C -0.347 174.481 174.900 -0.119 0.000 1.229 302 G CA 0.376 45.496 45.100 0.033 0.000 0.843 302 G HN 0.867 nan 8.290 nan 0.000 0.578 303 I N 0.345 120.819 120.570 -0.160 0.000 2.608 303 I HA 0.696 4.863 4.170 -0.005 0.000 0.295 303 I C 0.086 176.050 176.117 -0.255 0.000 1.049 303 I CA -1.120 60.008 61.300 -0.285 0.000 1.063 303 I CB 2.020 39.914 38.000 -0.176 0.000 1.248 303 I HN 0.625 nan 8.210 nan 0.000 0.424 304 A N 5.973 128.602 122.820 -0.318 0.000 2.312 304 A HA 0.479 4.796 4.320 -0.005 0.000 0.326 304 A C -0.171 177.362 177.584 -0.084 0.000 1.172 304 A CA -0.504 51.442 52.037 -0.151 0.000 0.821 304 A CB 1.359 20.303 19.000 -0.093 0.000 1.166 304 A HN 0.810 nan 8.150 nan 0.000 0.493 305 L N 1.439 122.648 121.223 -0.024 0.000 2.585 305 L HA 0.286 4.623 4.340 -0.005 0.000 0.226 305 L C 0.071 176.988 176.870 0.078 0.000 1.113 305 L CA 0.988 55.854 54.840 0.043 0.000 0.876 305 L CB -1.057 41.083 42.059 0.134 0.000 1.072 305 L HN 1.026 nan 8.230 nan 0.000 0.468 306 N N -4.587 114.155 118.700 0.070 0.000 4.763 306 N HA -0.067 4.670 4.740 -0.005 0.000 0.215 306 N C -0.866 174.688 175.510 0.072 0.000 1.192 306 N CA -0.091 53.001 53.050 0.069 0.000 0.727 306 N CB -0.758 37.777 38.487 0.079 0.000 1.592 306 N HN -0.194 nan 8.380 nan 0.000 0.444 307 D N -0.747 119.686 120.400 0.056 0.000 2.403 307 D HA 0.109 4.746 4.640 -0.005 0.000 0.260 307 D C -0.193 176.135 176.300 0.046 0.000 1.243 307 D CA 0.591 54.614 54.000 0.038 0.000 0.918 307 D CB -0.498 40.322 40.800 0.034 0.000 0.939 307 D HN 0.454 nan 8.370 nan 0.000 0.507 308 N N 0.069 118.823 118.700 0.089 0.000 2.393 308 N HA 0.041 4.778 4.740 -0.005 0.000 0.256 308 N C -1.243 174.415 175.510 0.246 0.000 1.449 308 N CA -0.187 52.933 53.050 0.116 0.000 0.887 308 N CB 0.599 39.133 38.487 0.077 0.000 1.374 308 N HN 0.006 nan 8.380 nan 0.000 0.503 309 F N 1.096 121.052 119.950 0.009 0.000 3.675 309 F HA 0.142 4.666 4.527 -0.005 0.000 0.354 309 F C -1.632 174.181 175.800 0.021 0.000 0.954 309 F CA -0.972 57.038 58.000 0.016 0.000 1.599 309 F CB -0.416 38.592 39.000 0.014 0.000 1.991 309 F HN -0.170 nan 8.300 nan 0.000 0.862 310 V N 1.734 121.582 119.914 -0.110 0.000 3.040 310 V HA 0.686 4.803 4.120 -0.005 0.000 0.312 310 V C -0.997 175.008 176.094 -0.149 0.000 1.115 310 V CA -1.105 61.127 62.300 -0.114 0.000 0.998 310 V CB 2.218 34.072 31.823 0.052 0.000 1.042 310 V HN 0.684 nan 8.190 nan 0.000 0.433 311 K N 3.231 123.575 120.400 -0.094 0.000 2.347 311 K HA 0.571 4.888 4.320 -0.005 0.000 0.262 311 K C -1.211 175.451 176.600 0.104 0.000 1.052 311 K CA -0.597 55.661 56.287 -0.049 0.000 0.946 311 K CB 0.714 33.158 32.500 -0.093 0.000 1.220 311 K HN 0.828 nan 8.250 nan 0.000 0.450 312 L N 5.240 126.555 121.223 0.152 0.000 2.260 312 L HA 0.372 4.709 4.340 -0.005 0.000 0.289 312 L C -0.132 176.886 176.870 0.246 0.000 1.057 312 L CA -0.993 54.034 54.840 0.313 0.000 0.811 312 L CB 1.262 43.479 42.059 0.264 0.000 1.184 312 L HN 0.366 nan 8.230 nan 0.000 0.429 313 V N 3.555 123.619 119.914 0.250 0.000 2.513 313 V HA 0.922 5.039 4.120 -0.005 0.000 0.299 313 V C -0.299 175.906 176.094 0.185 0.000 1.035 313 V CA -0.119 62.258 62.300 0.129 0.000 0.889 313 V CB 1.651 33.489 31.823 0.024 0.000 0.988 313 V HN 0.878 nan 8.190 nan 0.000 0.440 314 A N 5.537 128.455 122.820 0.164 0.000 2.515 314 A HA 0.864 5.180 4.320 -0.005 0.000 0.298 314 A C -1.600 176.137 177.584 0.255 0.000 1.059 314 A CA -0.708 51.495 52.037 0.278 0.000 0.698 314 A CB 1.170 20.348 19.000 0.297 0.000 1.289 314 A HN 0.918 nan 8.150 nan 0.000 0.404 315 W N -0.060 121.357 121.300 0.195 0.000 2.485 315 W HA 0.697 5.354 4.660 -0.005 0.000 0.364 315 W C -0.463 176.226 176.519 0.282 0.000 1.171 315 W CA 0.277 57.759 57.345 0.229 0.000 1.304 315 W CB 0.773 30.428 29.460 0.325 0.000 1.335 315 W HN 0.731 nan 8.180 nan 0.000 0.643 316 Y N -0.865 119.624 120.300 0.314 0.000 2.243 316 Y HA 0.137 4.684 4.550 -0.005 0.000 0.315 316 Y C -0.925 175.090 175.900 0.191 0.000 1.286 316 Y CA -1.431 56.783 58.100 0.190 0.000 1.230 316 Y CB 0.096 38.633 38.460 0.127 0.000 1.295 316 Y HN 0.401 nan 8.280 nan 0.000 0.401 317 D N 5.856 126.373 120.400 0.195 0.000 2.385 317 D HA -0.072 4.565 4.640 -0.005 0.000 0.260 317 D C 0.961 177.378 176.300 0.195 0.000 1.326 317 D CA 0.906 55.010 54.000 0.172 0.000 1.023 317 D CB 0.473 41.456 40.800 0.306 0.000 1.083 317 D HN 0.890 nan 8.370 nan 0.000 0.517 318 N N 3.598 122.309 118.700 0.020 0.000 2.165 318 N HA -0.301 4.436 4.740 -0.005 0.000 0.198 318 N C 0.908 176.568 175.510 0.251 0.000 0.999 318 N CA 1.578 54.737 53.050 0.181 0.000 0.893 318 N CB -0.147 38.405 38.487 0.108 0.000 1.025 318 N HN 0.576 nan 8.380 nan 0.000 0.456 319 E N -0.326 120.031 120.200 0.261 0.000 2.022 319 E HA -0.029 4.318 4.350 -0.005 0.000 0.190 319 E C 1.875 178.660 176.600 0.309 0.000 0.973 319 E CA 0.337 56.920 56.400 0.306 0.000 0.816 319 E CB -0.327 29.614 29.700 0.402 0.000 0.781 319 E HN 0.385 nan 8.360 nan 0.000 0.456 320 W N 1.503 122.874 121.300 0.118 0.000 2.379 320 W HA -0.096 4.562 4.660 -0.004 0.000 0.307 320 W C 2.081 178.632 176.519 0.054 0.000 1.200 320 W CA 1.701 59.035 57.345 -0.019 0.000 1.297 320 W CB -0.284 29.087 29.460 -0.147 0.000 1.140 320 W HN 0.172 nan 8.180 nan 0.000 0.507 321 G N -0.650 108.288 108.800 0.229 0.000 2.442 321 G HA2 -0.383 3.573 3.960 -0.005 0.000 0.219 321 G HA3 -0.383 3.573 3.960 -0.005 0.000 0.219 321 G C 1.224 176.157 174.900 0.056 0.000 1.141 321 G CA 1.245 46.430 45.100 0.141 0.000 0.763 321 G HN 0.392 nan 8.290 nan 0.000 0.554 322 Y N 1.767 122.070 120.300 0.004 0.000 2.153 322 Y HA -0.011 4.536 4.550 -0.006 0.000 0.289 322 Y C 3.126 178.942 175.900 -0.139 0.000 1.119 322 Y CA 1.650 59.733 58.100 -0.029 0.000 1.116 322 Y CB -0.285 38.199 38.460 0.040 0.000 1.004 322 Y HN 0.205 nan 8.280 nan 0.000 0.501 323 S N 0.794 116.449 115.700 -0.075 0.000 2.441 323 S HA -0.238 4.228 4.470 -0.005 0.000 0.242 323 S C 1.773 176.091 174.600 -0.470 0.000 1.018 323 S CA 1.394 59.431 58.200 -0.271 0.000 0.988 323 S CB -0.420 62.596 63.200 -0.308 0.000 0.778 323 S HN 0.531 nan 8.310 nan 0.000 0.498 324 N N 0.710 119.091 118.700 -0.532 0.000 2.290 324 N HA 0.058 4.795 4.740 -0.005 0.000 0.179 324 N C 1.709 177.019 175.510 -0.333 0.000 1.016 324 N CA 0.476 53.237 53.050 -0.481 0.000 0.871 324 N CB 0.011 38.214 38.487 -0.473 0.000 0.987 324 N HN 0.207 nan 8.380 nan 0.000 0.431 325 R N 0.772 121.070 120.500 -0.337 0.000 2.148 325 R HA 0.016 4.353 4.340 -0.005 0.000 0.227 325 R C 2.072 178.154 176.300 -0.364 0.000 1.103 325 R CA 0.306 56.221 56.100 -0.309 0.000 0.983 325 R CB -0.810 29.311 30.300 -0.298 0.000 0.874 325 R HN 0.111 nan 8.270 nan 0.000 0.451 326 V N 1.681 121.310 119.914 -0.474 0.000 2.295 326 V HA -0.228 3.889 4.120 -0.005 0.000 0.246 326 V C 2.318 178.246 176.094 -0.275 0.000 1.049 326 V CA 1.476 63.542 62.300 -0.390 0.000 1.024 326 V CB -0.330 31.278 31.823 -0.358 0.000 0.648 326 V HN 0.132 nan 8.190 nan 0.000 0.447 327 I N 0.146 120.563 120.570 -0.255 0.000 2.361 327 I HA -0.177 3.990 4.170 -0.005 0.000 0.251 327 I C 2.102 178.112 176.117 -0.178 0.000 1.133 327 I CA 1.463 62.643 61.300 -0.201 0.000 1.413 327 I CB -1.355 36.537 38.000 -0.180 0.000 1.073 327 I HN 0.383 nan 8.210 nan 0.000 0.424 328 D N 0.521 120.815 120.400 -0.177 0.000 2.224 328 D HA -0.096 4.541 4.640 -0.005 0.000 0.205 328 D C 2.156 178.389 176.300 -0.111 0.000 0.965 328 D CA 0.693 54.618 54.000 -0.126 0.000 0.852 328 D CB 0.167 40.898 40.800 -0.114 0.000 0.947 328 D HN 0.240 nan 8.370 nan 0.000 0.494 329 L N 0.463 121.589 121.223 -0.163 0.000 2.509 329 L HA 0.139 4.476 4.340 -0.005 0.000 0.222 329 L C 1.831 178.575 176.870 -0.210 0.000 1.123 329 L CA 0.659 55.399 54.840 -0.167 0.000 0.856 329 L CB 0.065 42.009 42.059 -0.192 0.000 0.985 329 L HN -0.110 nan 8.230 nan 0.000 0.456 330 I N -1.596 118.818 120.570 -0.260 0.000 3.030 330 I HA -0.070 4.097 4.170 -0.005 0.000 0.270 330 I C 2.233 178.160 176.117 -0.317 0.000 1.211 330 I CA 0.313 61.352 61.300 -0.434 0.000 1.479 330 I CB -0.105 37.614 38.000 -0.468 0.000 1.105 330 I HN 0.124 nan 8.210 nan 0.000 0.447 331 R N -0.385 120.018 120.500 -0.162 0.000 2.115 331 R HA -0.137 4.200 4.340 -0.005 0.000 0.226 331 R C 2.363 178.648 176.300 -0.025 0.000 1.100 331 R CA 0.885 56.935 56.100 -0.084 0.000 0.980 331 R CB -0.330 29.934 30.300 -0.061 0.000 0.875 331 R HN 0.398 nan 8.270 nan 0.000 0.445 332 H N 1.101 120.116 119.070 -0.092 0.000 2.307 332 H HA 0.020 4.573 4.556 -0.005 0.000 0.303 332 H C 1.905 177.264 175.328 0.052 0.000 1.073 332 H CA 1.610 57.641 56.048 -0.029 0.000 1.338 332 H CB 0.042 29.780 29.762 -0.041 0.000 1.389 332 H HN 0.071 nan 8.280 nan 0.000 0.503 333 M N 0.141 119.923 119.600 0.304 0.000 2.267 333 M HA -0.101 4.376 4.480 -0.005 0.000 0.263 333 M C 2.446 178.918 176.300 0.287 0.000 1.063 333 M CA 1.466 57.034 55.300 0.447 0.000 1.090 333 M CB -0.129 32.569 32.600 0.163 0.000 1.392 333 M HN 0.302 nan 8.290 nan 0.000 0.422 334 A N 0.028 122.914 122.820 0.110 0.000 2.235 334 A HA -0.021 4.296 4.320 -0.005 0.000 0.208 334 A C 1.659 179.281 177.584 0.063 0.000 1.172 334 A CA 0.878 52.987 52.037 0.120 0.000 0.786 334 A CB -0.224 18.802 19.000 0.044 0.000 0.804 334 A HN 0.453 nan 8.150 nan 0.000 0.479 335 K N -0.546 119.861 120.400 0.013 0.000 2.469 335 K HA 0.151 4.468 4.320 -0.005 0.000 0.204 335 K C -0.292 176.260 176.600 -0.080 0.000 1.047 335 K CA -0.021 56.235 56.287 -0.052 0.000 1.072 335 K CB 0.849 33.280 32.500 -0.115 0.000 0.863 335 K HN 0.268 nan 8.250 nan 0.000 0.530 336 T N 0.000 114.539 114.554 -0.024 0.000 3.816 336 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 336 T CA 0.000 62.070 62.100 -0.050 0.000 1.349 336 T CB 0.000 68.850 68.868 -0.031 0.000 0.612 336 T HN 0.000 nan 8.240 nan 0.000 0.658