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 1lf2_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSNDNIELVD FQNIMFYGDA EVGDNQQPFT FILDTGSANL WVPSVKcTTA DATA SEQUENCE GcLTKHLYDS SKSRTYEKDG TKVEMNYVSG TVSGFFSKDL VTVGNLSLPY DATA SEQUENCE KFIEVIDTNG FEPTYTASTF DGILGLGWKD LSIGSVDPIV VELKNQNKIE DATA SEQUENCE NALFTFYLPV HDKHTGFLTI GGIEERFYEG PLTYEKLNHD LYWQITLDAH DATA SEQUENCE VGNISLEKAN CIVDSGTSAI TVPTDFLNKM LQNLDVIKVP FLPFYVTLcN DATA SEQUENCE NSKLPTFEFT SENGKYTLEP EYYLQHIEDV GPGLcMLNII GLDFPVPTFI DATA SEQUENCE LGDPFMRKYF TVFDYDNHSV GIALAKKNL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 1 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 2 S N 1.722 117.411 115.700 -0.017 0.000 4.074 2 S HA -0.091 4.378 4.470 -0.002 0.000 0.626 2 S C -0.602 173.996 174.600 -0.004 0.000 1.989 2 S CA 1.013 59.208 58.200 -0.009 0.000 4.158 2 S CB -2.037 61.164 63.200 0.002 0.000 0.211 2 S HN 1.965 nan 8.310 nan 0.000 0.599 3 N N 1.321 120.029 118.700 0.014 0.000 4.518 3 N HA -0.025 4.714 4.740 -0.002 0.000 0.343 3 N C -1.544 173.982 175.510 0.028 0.000 2.025 3 N CA 0.865 53.934 53.050 0.032 0.000 2.870 3 N CB -0.933 37.584 38.487 0.051 0.000 0.383 3 N HN 1.005 nan 8.380 nan 0.000 0.733 4 D N 1.273 121.697 120.400 0.039 0.000 2.428 4 D HA 0.338 4.977 4.640 -0.002 0.000 0.221 4 D C -0.837 175.500 176.300 0.063 0.000 1.123 4 D CA -0.178 53.844 54.000 0.037 0.000 0.869 4 D CB -0.056 40.755 40.800 0.019 0.000 1.032 4 D HN 0.312 nan 8.370 nan 0.000 0.506 5 N N 3.270 122.019 118.700 0.081 0.000 2.426 5 N HA 0.395 5.134 4.740 -0.002 0.000 0.275 5 N C -0.524 175.134 175.510 0.247 0.000 1.019 5 N CA -0.354 52.793 53.050 0.162 0.000 0.941 5 N CB 1.496 40.015 38.487 0.054 0.000 1.123 5 N HN 0.354 nan 8.380 nan 0.000 0.486 6 I N 1.175 121.909 120.570 0.274 0.000 2.355 6 I HA 0.187 4.356 4.170 -0.002 0.000 0.288 6 I C 0.282 176.528 176.117 0.214 0.000 0.999 6 I CA -0.673 60.749 61.300 0.203 0.000 1.163 6 I CB 1.381 39.434 38.000 0.088 0.000 1.316 6 I HN 0.463 nan 8.210 nan 0.000 0.454 7 E N 6.383 126.660 120.200 0.130 0.000 2.392 7 E HA 0.311 4.660 4.350 -0.002 0.000 0.264 7 E C -1.117 175.433 176.600 -0.083 0.000 1.024 7 E CA -0.237 56.048 56.400 -0.193 0.000 0.903 7 E CB 0.854 30.466 29.700 -0.145 0.000 0.963 7 E HN 0.461 nan 8.360 nan 0.000 0.432 8 L N 3.969 125.093 121.223 -0.166 0.000 2.325 8 L HA 0.447 4.786 4.340 -0.002 0.000 0.278 8 L C -0.739 176.150 176.870 0.031 0.000 1.023 8 L CA -1.146 53.715 54.840 0.035 0.000 0.811 8 L CB 1.720 43.766 42.059 -0.021 0.000 1.249 8 L HN 0.333 nan 8.230 nan 0.000 0.431 9 V N 1.165 121.177 119.914 0.164 0.000 2.417 9 V HA 0.207 4.326 4.120 -0.002 0.000 0.291 9 V C -0.417 175.804 176.094 0.211 0.000 1.024 9 V CA -0.592 61.809 62.300 0.167 0.000 0.861 9 V CB 1.877 33.833 31.823 0.223 0.000 0.985 9 V HN 0.749 nan 8.190 nan 0.000 0.436 10 D N 3.066 123.565 120.400 0.165 0.000 2.210 10 D HA 0.367 5.006 4.640 -0.002 0.000 0.249 10 D C -0.927 175.550 176.300 0.295 0.000 1.062 10 D CA -0.247 53.861 54.000 0.180 0.000 0.891 10 D CB 1.212 42.069 40.800 0.095 0.000 1.186 10 D HN 0.427 nan 8.370 nan 0.000 0.432 11 F N 3.815 123.817 119.950 0.087 0.000 2.434 11 F HA 0.190 4.716 4.527 -0.002 0.000 0.367 11 F C -0.101 175.727 175.800 0.046 0.000 1.093 11 F CA -0.651 57.417 58.000 0.113 0.000 1.085 11 F CB 0.706 39.804 39.000 0.164 0.000 1.322 11 F HN 0.360 nan 8.300 nan 0.000 0.452 12 Q N 3.971 123.486 119.800 -0.474 0.000 2.426 12 Q HA -0.395 3.944 4.340 -0.002 0.000 0.254 12 Q C 0.361 176.043 176.000 -0.530 0.000 1.017 12 Q CA 1.657 56.993 55.803 -0.778 0.000 1.083 12 Q CB -2.079 26.048 28.738 -1.019 0.000 1.552 12 Q HN 1.077 nan 8.270 nan 0.000 0.532 13 N N -1.951 116.625 118.700 -0.207 0.000 2.925 13 N HA -0.229 4.510 4.740 -0.002 0.000 0.244 13 N C 0.605 176.063 175.510 -0.086 0.000 1.000 13 N CA 0.786 53.781 53.050 -0.092 0.000 0.895 13 N CB -0.908 37.524 38.487 -0.092 0.000 1.119 13 N HN 0.407 nan 8.380 nan 0.000 0.569 14 I N -0.271 120.226 120.570 -0.122 0.000 2.681 14 I HA 0.112 4.281 4.170 -0.002 0.000 0.247 14 I C 0.827 176.945 176.117 0.002 0.000 1.091 14 I CA 0.947 62.214 61.300 -0.055 0.000 1.442 14 I CB 0.082 38.044 38.000 -0.064 0.000 1.219 14 I HN 0.027 nan 8.210 nan 0.000 0.451 15 M N 0.249 119.871 119.600 0.036 0.000 2.658 15 M HA 0.475 4.954 4.480 -0.002 0.000 0.295 15 M C -1.367 174.800 176.300 -0.221 0.000 1.248 15 M CA -0.766 54.449 55.300 -0.141 0.000 0.843 15 M CB 2.934 35.458 32.600 -0.127 0.000 1.749 15 M HN 0.005 nan 8.290 nan 0.000 0.464 16 F N -0.549 119.073 119.950 -0.547 0.000 2.613 16 F HA 0.858 5.384 4.527 -0.002 0.000 0.310 16 F C -2.119 173.226 175.800 -0.759 0.000 1.085 16 F CA -1.169 56.532 58.000 -0.498 0.000 0.945 16 F CB 1.055 39.925 39.000 -0.217 0.000 1.298 16 F HN 0.509 nan 8.300 nan 0.000 0.455 17 Y N 0.594 120.964 120.300 0.117 0.000 2.605 17 Y HA 0.868 5.417 4.550 -0.001 0.000 0.343 17 Y C 0.239 176.250 175.900 0.186 0.000 1.036 17 Y CA -1.472 56.652 58.100 0.040 0.000 1.065 17 Y CB 2.497 40.970 38.460 0.022 0.000 1.288 17 Y HN 1.022 nan 8.280 nan 0.000 0.481 18 G N 0.185 109.182 108.800 0.329 0.000 2.659 18 G HA2 0.510 4.469 3.960 -0.002 0.000 0.296 18 G HA3 0.510 4.469 3.960 -0.002 0.000 0.296 18 G C -2.040 173.021 174.900 0.268 0.000 1.369 18 G CA -0.754 44.502 45.100 0.261 0.000 0.937 18 G HN 0.396 nan 8.290 nan 0.000 0.485 19 D N -0.007 120.520 120.400 0.212 0.000 2.175 19 D HA 0.735 5.375 4.640 -0.002 0.000 0.248 19 D C 0.275 176.721 176.300 0.243 0.000 1.047 19 D CA 0.333 54.473 54.000 0.233 0.000 0.883 19 D CB 1.943 42.822 40.800 0.131 0.000 1.180 19 D HN 0.660 nan 8.370 nan 0.000 0.438 20 A N 1.622 124.667 122.820 0.374 0.000 2.593 20 A HA 0.747 5.066 4.320 -0.002 0.000 0.290 20 A C -1.130 176.675 177.584 0.367 0.000 1.126 20 A CA -0.719 51.465 52.037 0.244 0.000 0.695 20 A CB 1.392 20.384 19.000 -0.014 0.000 1.290 20 A HN 0.419 nan 8.150 nan 0.000 0.414 21 E N -1.020 119.321 120.200 0.235 0.000 2.369 21 E HA 0.664 5.013 4.350 -0.002 0.000 0.270 21 E C -1.359 175.355 176.600 0.191 0.000 0.909 21 E CA -0.603 55.969 56.400 0.287 0.000 0.775 21 E CB 2.361 32.167 29.700 0.177 0.000 1.270 21 E HN 0.479 nan 8.360 nan 0.000 0.445 22 V N 0.797 120.867 119.914 0.259 0.000 2.789 22 V HA 0.932 5.051 4.120 -0.002 0.000 0.311 22 V C 0.094 176.331 176.094 0.238 0.000 1.073 22 V CA -0.206 62.120 62.300 0.044 0.000 0.921 22 V CB 1.587 33.155 31.823 -0.426 0.000 1.009 22 V HN 0.865 nan 8.190 nan 0.000 0.426 23 G N 3.467 112.396 108.800 0.215 0.000 2.712 23 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.686 23 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.686 23 G C -0.004 175.011 174.900 0.191 0.000 1.181 23 G CA -0.020 45.254 45.100 0.290 0.000 0.762 23 G HN 1.103 nan 8.290 nan 0.000 0.641 24 D N 0.218 120.723 120.400 0.175 0.000 2.351 24 D HA -0.119 4.521 4.640 -0.002 0.000 0.216 24 D C 1.528 177.892 176.300 0.107 0.000 0.968 24 D CA 1.485 55.561 54.000 0.126 0.000 0.899 24 D CB -0.143 40.725 40.800 0.113 0.000 0.907 24 D HN 0.599 nan 8.370 nan 0.000 0.514 25 N N 0.364 119.135 118.700 0.119 0.000 2.336 25 N HA -0.099 4.640 4.740 -0.002 0.000 0.189 25 N C -0.259 175.309 175.510 0.096 0.000 1.113 25 N CA -0.056 53.050 53.050 0.092 0.000 0.858 25 N CB -0.381 38.152 38.487 0.077 0.000 0.970 25 N HN 0.238 nan 8.380 nan 0.000 0.471 26 Q N 0.442 120.315 119.800 0.122 0.000 2.453 26 Q HA -0.206 4.133 4.340 -0.002 0.000 0.330 26 Q C -1.048 175.022 176.000 0.118 0.000 1.417 26 Q CA 0.499 56.376 55.803 0.122 0.000 0.902 26 Q CB -1.766 27.024 28.738 0.087 0.000 1.154 26 Q HN 0.621 nan 8.270 nan 0.000 0.395 27 Q N 1.913 121.815 119.800 0.171 0.000 2.297 27 Q HA 0.235 4.574 4.340 -0.002 0.000 0.267 27 Q C -1.940 174.046 176.000 -0.023 0.000 1.006 27 Q CA -1.387 54.462 55.803 0.077 0.000 0.896 27 Q CB 0.455 29.319 28.738 0.210 0.000 1.186 27 Q HN 0.214 nan 8.270 nan 0.000 0.392 28 P HA 0.213 nan 4.420 nan 0.000 0.279 28 P C -1.154 175.761 177.300 -0.642 0.000 1.239 28 P CA -0.011 62.975 63.100 -0.190 0.000 0.789 28 P CB 0.627 32.300 31.700 -0.044 0.000 0.933 29 F N -0.628 119.304 119.950 -0.031 0.000 2.613 29 F HA 0.347 4.875 4.527 0.000 0.000 0.310 29 F C 0.379 175.935 175.800 -0.408 0.000 1.085 29 F CA -0.516 57.288 58.000 -0.325 0.000 0.945 29 F CB 1.985 40.655 39.000 -0.551 0.000 1.298 29 F HN 0.043 nan 8.300 nan 0.000 0.455 30 T N 2.617 116.954 114.554 -0.361 0.000 2.771 30 T HA 0.638 4.987 4.350 -0.002 0.000 0.281 30 T C -1.025 173.490 174.700 -0.309 0.000 0.982 30 T CA -0.317 61.648 62.100 -0.225 0.000 0.978 30 T CB 0.369 69.080 68.868 -0.263 0.000 0.930 30 T HN 0.232 nan 8.240 nan 0.000 0.447 31 F N 1.656 121.628 119.950 0.037 0.000 2.579 31 F HA 0.569 5.095 4.527 -0.001 0.000 0.324 31 F C 0.162 175.934 175.800 -0.046 0.000 1.058 31 F CA -1.458 56.519 58.000 -0.038 0.000 0.944 31 F CB 1.115 40.057 39.000 -0.097 0.000 1.245 31 F HN 0.229 nan 8.300 nan 0.000 0.477 32 I N 3.345 123.888 120.570 -0.044 0.000 2.325 32 I HA 0.204 4.373 4.170 -0.002 0.000 0.291 32 I C -0.407 175.616 176.117 -0.156 0.000 1.019 32 I CA -0.275 60.866 61.300 -0.265 0.000 1.302 32 I CB 0.878 38.557 38.000 -0.535 0.000 1.401 32 I HN 0.366 nan 8.210 nan 0.000 0.485 33 L N 6.298 127.434 121.223 -0.145 0.000 2.268 33 L HA 0.257 4.597 4.340 -0.002 0.000 0.289 33 L C -0.161 176.672 176.870 -0.061 0.000 1.064 33 L CA -0.245 54.590 54.840 -0.008 0.000 0.824 33 L CB 0.477 42.688 42.059 0.253 0.000 1.202 33 L HN 0.456 nan 8.230 nan 0.000 0.433 34 D N 1.397 121.758 120.400 -0.065 0.000 2.460 34 D HA 0.113 4.752 4.640 -0.002 0.000 0.232 34 D C 1.266 177.595 176.300 0.048 0.000 1.079 34 D CA -0.387 53.589 54.000 -0.040 0.000 0.864 34 D CB 1.337 42.121 40.800 -0.026 0.000 1.048 34 D HN 0.541 nan 8.370 nan 0.000 0.523 35 T N -0.094 114.485 114.554 0.042 0.000 3.098 35 T HA 0.023 4.372 4.350 -0.002 0.000 0.266 35 T C 1.534 176.454 174.700 0.366 0.000 1.145 35 T CA 0.441 62.653 62.100 0.186 0.000 1.092 35 T CB 0.059 68.903 68.868 -0.040 0.000 0.908 35 T HN 0.313 nan 8.240 nan 0.000 0.526 36 G N 0.722 109.692 108.800 0.283 0.000 3.337 36 G HA2 0.454 4.413 3.960 -0.002 0.000 0.246 36 G HA3 0.454 4.413 3.960 -0.002 0.000 0.246 36 G C 0.233 175.340 174.900 0.345 0.000 1.131 36 G CA 0.055 45.398 45.100 0.406 0.000 0.773 36 G HN 0.766 nan 8.290 nan 0.000 0.544 37 S N -2.272 113.575 115.700 0.246 0.000 2.671 37 S HA 0.714 5.184 4.470 -0.002 0.000 0.277 37 S C -0.277 174.419 174.600 0.161 0.000 1.165 37 S CA -0.116 58.208 58.200 0.206 0.000 0.822 37 S CB 1.832 65.243 63.200 0.351 0.000 1.150 37 S HN 0.704 nan 8.310 nan 0.000 0.479 38 A N 0.632 123.533 122.820 0.134 0.000 2.594 38 A HA 0.601 4.920 4.320 -0.002 0.000 0.292 38 A C -0.416 177.261 177.584 0.156 0.000 1.026 38 A CA -0.493 51.623 52.037 0.132 0.000 0.983 38 A CB -0.800 18.259 19.000 0.099 0.000 1.233 38 A HN 0.705 nan 8.150 nan 0.000 0.519 39 N N -0.735 118.082 118.700 0.194 0.000 2.262 39 N HA 0.645 5.384 4.740 -0.002 0.000 0.295 39 N C -1.232 174.440 175.510 0.270 0.000 1.161 39 N CA -0.411 52.786 53.050 0.246 0.000 0.767 39 N CB 2.257 40.893 38.487 0.249 0.000 1.499 39 N HN 0.284 nan 8.380 nan 0.000 0.476 40 L N 2.383 123.782 121.223 0.293 0.000 2.325 40 L HA 0.702 5.041 4.340 -0.002 0.000 0.278 40 L C -1.350 175.750 176.870 0.383 0.000 1.023 40 L CA -0.618 54.347 54.840 0.207 0.000 0.811 40 L CB 0.826 42.982 42.059 0.162 0.000 1.249 40 L HN 0.715 nan 8.230 nan 0.000 0.431 41 W N 4.850 126.284 121.300 0.223 0.000 3.256 41 W HA 0.639 5.298 4.660 -0.001 0.000 0.324 41 W C -2.236 174.385 176.519 0.171 0.000 1.196 41 W CA -1.007 56.447 57.345 0.181 0.000 1.206 41 W CB 0.786 30.293 29.460 0.077 0.000 1.385 41 W HN 0.424 nan 8.180 nan 0.000 0.522 42 V N -0.432 119.703 119.914 0.368 0.000 2.925 42 V HA 0.670 4.789 4.120 -0.002 0.000 0.311 42 V C -2.619 173.666 176.094 0.319 0.000 1.104 42 V CA -2.830 59.488 62.300 0.030 0.000 0.954 42 V CB 2.061 33.480 31.823 -0.672 0.000 1.022 42 V HN 0.373 nan 8.190 nan 0.000 0.427 43 P HA 0.203 nan 4.420 nan 0.000 0.276 43 P C 0.028 177.529 177.300 0.336 0.000 1.235 43 P CA 0.472 63.801 63.100 0.383 0.000 0.772 43 P CB 1.444 33.420 31.700 0.459 0.000 0.871 44 S N 2.210 118.063 115.700 0.255 0.000 2.624 44 S HA 0.072 4.542 4.470 -0.002 0.000 0.263 44 S C 1.396 176.121 174.600 0.209 0.000 1.287 44 S CA -0.645 57.712 58.200 0.262 0.000 0.990 44 S CB 0.528 63.838 63.200 0.182 0.000 0.950 44 S HN 0.268 nan 8.310 nan 0.000 0.561 45 V N 2.748 122.757 119.914 0.159 0.000 2.809 45 V HA 0.034 4.153 4.120 -0.002 0.000 0.256 45 V C 1.502 177.651 176.094 0.090 0.000 1.080 45 V CA 1.603 63.962 62.300 0.099 0.000 1.102 45 V CB -0.505 31.338 31.823 0.033 0.000 0.705 45 V HN 0.839 nan 8.190 nan 0.000 0.475 46 K N -0.552 119.916 120.400 0.113 0.000 2.589 46 K HA 0.119 4.438 4.320 -0.002 0.000 0.204 46 K C 0.242 176.909 176.600 0.111 0.000 1.029 46 K CA -0.051 56.304 56.287 0.112 0.000 1.177 46 K CB -0.178 32.416 32.500 0.157 0.000 0.902 46 K HN 0.446 nan 8.250 nan 0.000 0.501 47 c N 1.397 120.063 118.600 0.110 0.000 2.303 47 c HA 0.313 4.882 4.570 -0.002 0.000 0.326 47 c C 1.383 175.527 174.090 0.090 0.000 1.285 47 c CA -0.376 56.014 56.329 0.103 0.000 1.675 47 c CB 0.085 42.672 42.510 0.128 0.000 2.289 47 c HN 0.617 nan 8.230 nan 0.000 0.512 48 T N 0.592 115.190 114.554 0.072 0.000 3.091 48 T HA 0.178 4.528 4.350 -0.002 0.000 0.277 48 T C 0.587 175.320 174.700 0.054 0.000 0.996 48 T CA 0.358 62.492 62.100 0.058 0.000 0.897 48 T CB -0.523 68.371 68.868 0.043 0.000 1.109 48 T HN 0.864 nan 8.240 nan 0.000 0.534 49 T N 0.026 114.620 114.554 0.067 0.000 2.795 49 T HA 0.549 4.898 4.350 -0.002 0.000 0.314 49 T C 1.824 176.564 174.700 0.067 0.000 1.069 49 T CA -0.054 62.084 62.100 0.064 0.000 1.071 49 T CB 0.859 69.772 68.868 0.075 0.000 0.988 49 T HN 0.222 nan 8.240 nan 0.000 0.543 50 A N 1.790 124.640 122.820 0.050 0.000 1.940 50 A HA 0.105 4.424 4.320 -0.002 0.000 0.219 50 A C 2.540 180.141 177.584 0.028 0.000 1.176 50 A CA 1.869 53.923 52.037 0.029 0.000 0.631 50 A CB -1.720 17.288 19.000 0.014 0.000 0.814 50 A HN 1.136 nan 8.150 nan 0.000 0.446 51 G N -0.821 108.032 108.800 0.088 0.000 2.476 51 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.218 51 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.218 51 G C 1.538 176.475 174.900 0.062 0.000 1.164 51 G CA 1.306 46.484 45.100 0.129 0.000 0.768 51 G HN 0.525 nan 8.290 nan 0.000 0.560 52 c N 0.493 119.209 118.600 0.193 0.000 2.422 52 c HA 0.094 4.663 4.570 -0.002 0.000 0.286 52 c C 2.690 176.812 174.090 0.054 0.000 1.412 52 c CA -0.198 56.236 56.329 0.176 0.000 1.786 52 c CB -1.047 41.573 42.510 0.183 0.000 1.835 52 c HN 0.378 nan 8.230 nan 0.000 0.533 53 L N 1.515 122.740 121.223 0.004 0.000 1.978 53 L HA -0.168 4.171 4.340 -0.002 0.000 0.218 53 L C 2.648 179.487 176.870 -0.051 0.000 1.075 53 L CA 2.851 57.677 54.840 -0.024 0.000 0.767 53 L CB -1.541 40.495 42.059 -0.038 0.000 0.890 53 L HN 0.464 nan 8.230 nan 0.000 0.434 54 T N -3.247 111.244 114.554 -0.105 0.000 3.129 54 T HA 0.061 4.410 4.350 -0.002 0.000 0.251 54 T C 0.801 175.439 174.700 -0.103 0.000 1.117 54 T CA -0.252 61.776 62.100 -0.119 0.000 1.034 54 T CB 0.171 68.931 68.868 -0.179 0.000 0.968 54 T HN 0.006 nan 8.240 nan 0.000 0.526 55 K N 1.552 121.908 120.400 -0.073 0.000 2.090 55 K HA 0.319 4.638 4.320 -0.002 0.000 0.249 55 K C -0.153 176.528 176.600 0.135 0.000 0.995 55 K CA -0.611 55.673 56.287 -0.006 0.000 0.914 55 K CB 0.559 33.078 32.500 0.031 0.000 1.057 55 K HN 0.441 nan 8.250 nan 0.000 0.462 56 H N 1.347 120.389 119.070 -0.046 0.000 2.742 56 H HA 0.218 4.773 4.556 -0.002 0.000 0.302 56 H C -0.156 175.255 175.328 0.138 0.000 1.069 56 H CA -0.324 55.663 56.048 -0.103 0.000 1.446 56 H CB 0.595 30.132 29.762 -0.375 0.000 1.462 56 H HN 0.104 nan 8.280 nan 0.000 0.499 57 L N 3.731 125.097 121.223 0.238 0.000 2.334 57 L HA 0.244 4.583 4.340 -0.002 0.000 0.272 57 L C -0.432 176.731 176.870 0.489 0.000 1.020 57 L CA -1.011 54.059 54.840 0.382 0.000 0.812 57 L CB 1.344 43.529 42.059 0.211 0.000 1.264 57 L HN 0.580 nan 8.230 nan 0.000 0.439 58 Y N 1.497 122.063 120.300 0.444 0.000 2.327 58 Y HA 0.226 4.775 4.550 -0.002 0.000 0.336 58 Y C -0.489 175.544 175.900 0.222 0.000 1.035 58 Y CA -0.335 58.014 58.100 0.415 0.000 1.165 58 Y CB 1.103 39.748 38.460 0.308 0.000 1.181 58 Y HN 0.454 nan 8.280 nan 0.000 0.494 59 D N 4.009 124.152 120.400 -0.428 0.000 2.461 59 D HA 0.110 4.750 4.640 -0.002 0.000 0.240 59 D C 0.590 176.440 176.300 -0.751 0.000 1.094 59 D CA -0.095 53.629 54.000 -0.461 0.000 0.868 59 D CB 1.365 42.054 40.800 -0.185 0.000 1.062 59 D HN 0.732 nan 8.370 nan 0.000 0.530 60 S N 1.488 116.625 115.700 -0.939 0.000 2.423 60 S HA -0.194 4.276 4.470 -0.002 0.000 0.231 60 S C 1.866 176.205 174.600 -0.435 0.000 1.014 60 S CA 1.090 58.797 58.200 -0.822 0.000 0.965 60 S CB -0.297 62.132 63.200 -1.285 0.000 0.785 60 S HN 0.403 nan 8.310 nan 0.000 0.495 61 S N 1.504 117.025 115.700 -0.298 0.000 2.507 61 S HA 0.083 4.552 4.470 -0.002 0.000 0.235 61 S C 1.414 175.979 174.600 -0.059 0.000 0.988 61 S CA 0.260 58.386 58.200 -0.124 0.000 0.944 61 S CB -0.298 62.850 63.200 -0.087 0.000 0.762 61 S HN 0.321 nan 8.310 nan 0.000 0.526 62 K N 1.435 121.785 120.400 -0.082 0.000 2.417 62 K HA 0.305 4.624 4.320 -0.002 0.000 0.196 62 K C 0.218 176.839 176.600 0.034 0.000 1.023 62 K CA 0.081 56.355 56.287 -0.022 0.000 1.122 62 K CB 0.317 32.797 32.500 -0.032 0.000 0.850 62 K HN 0.375 nan 8.250 nan 0.000 0.521 63 S N 0.126 115.865 115.700 0.066 0.000 2.647 63 S HA 0.343 4.812 4.470 -0.002 0.000 0.300 63 S C 0.652 175.364 174.600 0.188 0.000 1.129 63 S CA -0.709 57.581 58.200 0.150 0.000 1.029 63 S CB 1.124 64.468 63.200 0.240 0.000 1.007 63 S HN 0.107 nan 8.310 nan 0.000 0.484 64 R N 1.585 122.177 120.500 0.154 0.000 2.115 64 R HA -0.022 4.317 4.340 -0.002 0.000 0.230 64 R C 1.988 178.390 176.300 0.171 0.000 1.111 64 R CA 1.810 57.998 56.100 0.146 0.000 0.976 64 R CB -0.656 29.705 30.300 0.102 0.000 0.870 64 R HN 0.785 nan 8.270 nan 0.000 0.445 65 T N -1.904 112.761 114.554 0.185 0.000 3.113 65 T HA -0.110 4.239 4.350 -0.002 0.000 0.263 65 T C 0.488 175.331 174.700 0.239 0.000 1.143 65 T CA -0.010 62.197 62.100 0.179 0.000 1.090 65 T CB -0.412 68.550 68.868 0.158 0.000 0.922 65 T HN 0.193 nan 8.240 nan 0.000 0.521 66 Y N 2.822 123.236 120.300 0.190 0.000 2.610 66 Y HA 0.267 4.816 4.550 -0.001 0.000 0.332 66 Y C -0.033 175.970 175.900 0.171 0.000 1.201 66 Y CA -0.726 57.518 58.100 0.240 0.000 1.465 66 Y CB 0.249 38.870 38.460 0.268 0.000 1.283 66 Y HN 0.200 nan 8.280 nan 0.000 0.563 67 E N 5.998 125.864 120.200 -0.556 0.000 2.218 67 E HA 0.177 4.527 4.350 -0.002 0.000 0.263 67 E C -1.184 174.901 176.600 -0.859 0.000 0.879 67 E CA -1.180 54.890 56.400 -0.550 0.000 0.762 67 E CB 1.664 31.235 29.700 -0.216 0.000 1.166 67 E HN 0.560 nan 8.360 nan 0.000 0.415 68 K N 2.520 122.478 120.400 -0.737 0.000 2.401 68 K HA -0.043 4.276 4.320 -0.002 0.000 0.278 68 K C -0.080 176.433 176.600 -0.144 0.000 1.018 68 K CA 0.466 56.539 56.287 -0.357 0.000 0.981 68 K CB 0.667 33.117 32.500 -0.085 0.000 0.933 68 K HN 0.478 nan 8.250 nan 0.000 0.477 69 D N 2.027 122.418 120.400 -0.015 0.000 3.195 69 D HA 0.126 4.765 4.640 -0.002 0.000 0.245 69 D C 0.971 177.308 176.300 0.061 0.000 1.462 69 D CA 1.268 55.282 54.000 0.024 0.000 1.259 69 D CB 0.198 41.037 40.800 0.065 0.000 1.199 69 D HN 0.761 nan 8.370 nan 0.000 0.345 70 G N 0.280 109.166 108.800 0.145 0.000 2.268 70 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.240 70 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.240 70 G C 0.471 175.444 174.900 0.122 0.000 1.010 70 G CA 0.721 45.841 45.100 0.033 0.000 0.618 70 G HN 0.470 nan 8.290 nan 0.000 0.516 71 T N 3.299 117.957 114.554 0.174 0.000 2.822 71 T HA 0.299 4.648 4.350 -0.002 0.000 0.288 71 T C 0.710 175.521 174.700 0.185 0.000 0.991 71 T CA 0.651 62.860 62.100 0.182 0.000 1.176 71 T CB 0.512 69.536 68.868 0.260 0.000 0.951 71 T HN 0.422 nan 8.240 nan 0.000 0.526 72 K N 2.609 123.072 120.400 0.104 0.000 2.350 72 K HA 0.398 4.717 4.320 -0.002 0.000 0.279 72 K C -0.376 176.197 176.600 -0.046 0.000 1.027 72 K CA -0.376 55.940 56.287 0.049 0.000 0.969 72 K CB 0.726 33.247 32.500 0.035 0.000 0.954 72 K HN 0.299 nan 8.250 nan 0.000 0.474 73 V N 1.843 121.654 119.914 -0.172 0.000 2.925 73 V HA 0.278 4.397 4.120 -0.002 0.000 0.311 73 V C -0.636 175.310 176.094 -0.247 0.000 1.104 73 V CA -0.922 61.222 62.300 -0.260 0.000 0.954 73 V CB 1.950 33.435 31.823 -0.563 0.000 1.022 73 V HN 0.794 nan 8.190 nan 0.000 0.427 74 E N 3.205 123.276 120.200 -0.215 0.000 2.185 74 E HA 0.530 4.879 4.350 -0.002 0.000 0.261 74 E C -1.403 175.037 176.600 -0.267 0.000 0.879 74 E CA -0.876 55.392 56.400 -0.220 0.000 0.756 74 E CB 1.748 31.357 29.700 -0.150 0.000 1.152 74 E HN 0.673 nan 8.360 nan 0.000 0.416 75 M N 4.678 124.063 119.600 -0.358 0.000 2.055 75 M HA 0.298 4.777 4.480 -0.002 0.000 0.347 75 M C -1.496 174.510 176.300 -0.490 0.000 1.123 75 M CA -0.056 54.975 55.300 -0.448 0.000 1.035 75 M CB 0.180 32.464 32.600 -0.526 0.000 1.484 75 M HN 0.293 nan 8.290 nan 0.000 0.428 76 N N 4.764 123.206 118.700 -0.431 0.000 2.645 76 N HA 0.274 5.013 4.740 -0.002 0.000 0.233 76 N C -1.471 173.825 175.510 -0.356 0.000 1.058 76 N CA -0.350 52.508 53.050 -0.319 0.000 0.942 76 N CB 0.471 38.847 38.487 -0.184 0.000 1.210 76 N HN 0.531 nan 8.380 nan 0.000 0.512 77 Y N -0.274 119.954 120.300 -0.120 0.000 2.289 77 Y HA 0.044 4.594 4.550 -0.001 0.000 0.332 77 Y C 1.904 177.793 175.900 -0.018 0.000 1.324 77 Y CA -0.876 57.193 58.100 -0.052 0.000 1.478 77 Y CB 0.570 38.988 38.460 -0.070 0.000 1.378 77 Y HN 0.206 nan 8.280 nan 0.000 0.558 78 V N -2.750 117.279 119.914 0.192 0.000 2.667 78 V HA -0.139 3.980 4.120 -0.002 0.000 0.252 78 V C 1.376 177.551 176.094 0.135 0.000 1.065 78 V CA 1.994 64.357 62.300 0.105 0.000 1.083 78 V CB -0.679 31.183 31.823 0.065 0.000 0.692 78 V HN 0.713 nan 8.190 nan 0.000 0.468 79 S N 0.355 116.178 115.700 0.205 0.000 2.522 79 S HA 0.502 4.971 4.470 -0.002 0.000 0.227 79 S C 0.888 175.691 174.600 0.337 0.000 0.986 79 S CA 0.839 59.193 58.200 0.256 0.000 0.929 79 S CB -0.177 63.204 63.200 0.302 0.000 0.769 79 S HN 1.310 nan 8.310 nan 0.000 0.529 80 G N -0.523 108.420 108.800 0.238 0.000 2.368 80 G HA2 0.303 4.262 3.960 -0.002 0.000 0.302 80 G HA3 0.303 4.262 3.960 -0.002 0.000 0.302 80 G C -1.350 173.547 174.900 -0.005 0.000 1.329 80 G CA -0.849 44.382 45.100 0.219 0.000 0.935 80 G HN 0.034 nan 8.290 nan 0.000 0.590 81 T N -0.199 114.322 114.554 -0.055 0.000 2.893 81 T HA 0.781 5.130 4.350 -0.002 0.000 0.291 81 T C -0.153 174.387 174.700 -0.266 0.000 1.028 81 T CA -0.041 61.950 62.100 -0.182 0.000 0.995 81 T CB 1.665 70.461 68.868 -0.121 0.000 1.051 81 T HN 1.776 nan 8.240 nan 0.000 0.470 82 V N -0.545 119.112 119.914 -0.427 0.000 2.876 82 V HA 0.975 5.094 4.120 -0.002 0.000 0.312 82 V C -0.434 175.390 176.094 -0.450 0.000 1.085 82 V CA -0.761 61.223 62.300 -0.527 0.000 0.945 82 V CB 1.915 33.131 31.823 -1.012 0.000 1.017 82 V HN 0.835 nan 8.190 nan 0.000 0.428 83 S N 1.181 116.670 115.700 -0.351 0.000 2.599 83 S HA 1.025 5.494 4.470 -0.002 0.000 0.287 83 S C 0.026 174.469 174.600 -0.262 0.000 1.105 83 S CA 0.458 58.492 58.200 -0.276 0.000 0.899 83 S CB 1.732 64.830 63.200 -0.170 0.000 1.100 83 S HN 2.101 nan 8.310 nan 0.000 0.482 84 G N 1.564 110.215 108.800 -0.248 0.000 2.586 84 G HA2 0.493 4.452 3.960 -0.002 0.000 0.105 84 G HA3 0.493 4.452 3.960 -0.002 0.000 0.105 84 G C -1.707 173.081 174.900 -0.186 0.000 1.129 84 G CA 0.036 44.969 45.100 -0.278 0.000 1.127 84 G HN 1.290 nan 8.290 nan 0.000 0.532 85 F N -1.803 118.028 119.950 -0.198 0.000 2.713 85 F HA 0.799 5.325 4.527 -0.002 0.000 0.311 85 F C -1.137 174.511 175.800 -0.254 0.000 1.141 85 F CA -1.862 56.020 58.000 -0.197 0.000 0.939 85 F CB 0.900 39.862 39.000 -0.063 0.000 1.325 85 F HN 0.423 nan 8.300 nan 0.000 0.453 86 F N 1.188 121.188 119.950 0.084 0.000 2.418 86 F HA 0.602 5.128 4.527 -0.002 0.000 0.341 86 F C 0.573 176.355 175.800 -0.030 0.000 1.120 86 F CA 0.342 58.295 58.000 -0.078 0.000 1.232 86 F CB 1.439 40.396 39.000 -0.072 0.000 1.175 86 F HN 0.573 nan 8.300 nan 0.000 0.569 87 S N 1.701 117.350 115.700 -0.084 0.000 2.579 87 S HA 0.448 4.918 4.470 -0.002 0.000 0.272 87 S C -1.338 173.126 174.600 -0.227 0.000 1.141 87 S CA -1.037 57.095 58.200 -0.113 0.000 0.843 87 S CB 2.227 65.362 63.200 -0.108 0.000 1.122 87 S HN 0.493 nan 8.310 nan 0.000 0.468 88 K N 1.338 121.734 120.400 -0.006 0.000 2.345 88 K HA 0.671 4.990 4.320 -0.002 0.000 0.255 88 K C -1.720 175.101 176.600 0.368 0.000 0.934 88 K CA -0.363 56.007 56.287 0.138 0.000 0.801 88 K CB 1.180 33.681 32.500 0.001 0.000 1.137 88 K HN 0.588 nan 8.250 nan 0.000 0.424 89 D N 2.568 123.287 120.400 0.531 0.000 2.665 89 D HA 0.225 4.864 4.640 -0.002 0.000 0.287 89 D C -1.628 174.837 176.300 0.274 0.000 1.266 89 D CA -0.617 53.658 54.000 0.457 0.000 0.830 89 D CB 1.169 42.355 40.800 0.643 0.000 1.356 89 D HN 0.390 nan 8.370 nan 0.000 0.437 90 L N 1.016 122.361 121.223 0.204 0.000 2.416 90 L HA 0.420 4.759 4.340 -0.002 0.000 0.272 90 L C -0.633 176.273 176.870 0.059 0.000 1.161 90 L CA 0.164 55.081 54.840 0.129 0.000 0.845 90 L CB 0.905 43.036 42.059 0.121 0.000 1.119 90 L HN 0.178 nan 8.230 nan 0.000 0.464 91 V N 3.633 123.561 119.914 0.023 0.000 2.540 91 V HA 0.493 4.612 4.120 -0.002 0.000 0.302 91 V C -0.244 175.818 176.094 -0.054 0.000 1.035 91 V CA -0.572 61.691 62.300 -0.062 0.000 0.873 91 V CB 2.097 33.843 31.823 -0.128 0.000 0.992 91 V HN 0.811 nan 8.190 nan 0.000 0.428 92 T N 4.262 118.796 114.554 -0.034 0.000 2.786 92 T HA 0.550 4.899 4.350 -0.002 0.000 0.283 92 T C -0.483 174.196 174.700 -0.035 0.000 0.992 92 T CA -0.422 61.667 62.100 -0.017 0.000 0.954 92 T CB 1.286 70.172 68.868 0.031 0.000 0.934 92 T HN 0.636 nan 8.240 nan 0.000 0.440 93 V N 1.129 121.006 119.914 -0.063 0.000 2.376 93 V HA 0.923 5.042 4.120 -0.002 0.000 0.287 93 V C 0.796 176.875 176.094 -0.027 0.000 1.015 93 V CA -0.025 62.233 62.300 -0.071 0.000 0.834 93 V CB 0.260 31.993 31.823 -0.149 0.000 1.001 93 V HN 1.129 nan 8.190 nan 0.000 0.428 94 G N 5.682 114.489 108.800 0.012 0.000 2.565 94 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.295 94 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.295 94 G C 0.435 175.354 174.900 0.031 0.000 1.165 94 G CA 0.806 45.928 45.100 0.037 0.000 0.977 94 G HN 1.781 nan 8.290 nan 0.000 0.546 95 N N 1.013 119.729 118.700 0.025 0.000 2.273 95 N HA 0.383 5.122 4.740 -0.002 0.000 0.231 95 N C 0.199 175.716 175.510 0.012 0.000 1.134 95 N CA 0.120 53.184 53.050 0.022 0.000 0.856 95 N CB 0.058 38.560 38.487 0.025 0.000 1.068 95 N HN 0.676 nan 8.380 nan 0.000 0.510 96 L N -0.127 121.096 121.223 -0.000 0.000 2.362 96 L HA 0.608 4.947 4.340 -0.002 0.000 0.271 96 L C -0.500 176.358 176.870 -0.021 0.000 1.002 96 L CA -0.738 54.096 54.840 -0.011 0.000 0.818 96 L CB 2.077 44.123 42.059 -0.023 0.000 1.298 96 L HN -0.059 nan 8.230 nan 0.000 0.420 97 S N 3.127 118.820 115.700 -0.013 0.000 2.570 97 S HA 0.898 5.368 4.470 -0.002 0.000 0.286 97 S C -0.902 173.694 174.600 -0.007 0.000 1.099 97 S CA -0.753 57.442 58.200 -0.009 0.000 0.913 97 S CB 2.567 65.778 63.200 0.018 0.000 1.085 97 S HN 0.582 nan 8.310 nan 0.000 0.480 98 L N -1.634 119.589 121.223 0.000 0.000 2.653 98 L HA 0.743 5.082 4.340 -0.002 0.000 0.257 98 L C -3.488 173.433 176.870 0.084 0.000 0.969 98 L CA -2.497 52.359 54.840 0.027 0.000 0.869 98 L CB 1.623 43.679 42.059 -0.004 0.000 1.439 98 L HN 0.296 nan 8.230 nan 0.000 0.414 99 P HA 0.349 nan 4.420 nan 0.000 0.275 99 P C -1.811 175.644 177.300 0.259 0.000 1.227 99 P CA 0.314 63.505 63.100 0.151 0.000 0.781 99 P CB 0.275 32.038 31.700 0.104 0.000 0.906 100 Y N 0.937 121.289 120.300 0.086 0.000 2.519 100 Y HA 0.336 4.885 4.550 -0.002 0.000 0.336 100 Y C -0.452 175.576 175.900 0.213 0.000 1.089 100 Y CA -1.127 57.031 58.100 0.096 0.000 1.025 100 Y CB 2.041 40.529 38.460 0.046 0.000 1.318 100 Y HN 0.145 nan 8.280 nan 0.000 0.452 101 K N 5.674 125.842 120.400 -0.386 0.000 2.276 101 K HA 0.500 4.819 4.320 -0.002 0.000 0.285 101 K C -1.408 175.184 176.600 -0.013 0.000 1.062 101 K CA -0.209 55.958 56.287 -0.200 0.000 0.918 101 K CB 0.327 32.599 32.500 -0.379 0.000 1.055 101 K HN 0.478 nan 8.250 nan 0.000 0.477 102 F N 2.203 122.211 119.950 0.096 0.000 2.706 102 F HA 0.603 5.129 4.527 -0.001 0.000 0.328 102 F C -1.297 174.631 175.800 0.213 0.000 1.123 102 F CA -1.594 56.511 58.000 0.175 0.000 0.978 102 F CB 0.429 39.483 39.000 0.089 0.000 1.404 102 F HN 0.112 nan 8.300 nan 0.000 0.497 103 I N 1.208 121.848 120.570 0.117 0.000 2.339 103 I HA 0.313 4.482 4.170 -0.002 0.000 0.290 103 I C -0.456 175.602 176.117 -0.098 0.000 0.994 103 I CA -0.524 60.642 61.300 -0.222 0.000 1.191 103 I CB 1.494 39.329 38.000 -0.274 0.000 1.343 103 I HN 0.661 nan 8.210 nan 0.000 0.458 104 E N 5.399 125.338 120.200 -0.435 0.000 2.081 104 E HA 0.411 4.760 4.350 -0.002 0.000 0.281 104 E C -1.224 175.077 176.600 -0.498 0.000 0.986 104 E CA -0.475 55.714 56.400 -0.352 0.000 0.796 104 E CB 1.088 30.448 29.700 -0.567 0.000 1.085 104 E HN 0.378 nan 8.360 nan 0.000 0.398 105 V N 7.083 126.895 119.914 -0.169 0.000 2.406 105 V HA 0.118 4.237 4.120 -0.002 0.000 0.272 105 V C 0.947 176.980 176.094 -0.101 0.000 1.043 105 V CA 0.064 62.246 62.300 -0.196 0.000 0.915 105 V CB 1.044 32.755 31.823 -0.187 0.000 0.988 105 V HN 0.678 nan 8.190 nan 0.000 0.466 106 I N 0.432 120.936 120.570 -0.109 0.000 4.181 106 I HA 0.501 4.670 4.170 -0.002 0.000 0.331 106 I C 0.240 176.358 176.117 0.002 0.000 1.312 106 I CA 0.222 61.524 61.300 0.003 0.000 1.146 106 I CB 0.742 38.794 38.000 0.087 0.000 1.074 106 I HN 0.474 nan 8.210 nan 0.000 0.402 107 D N 1.742 122.109 120.400 -0.056 0.000 2.620 107 D HA 0.270 4.910 4.640 -0.002 0.000 0.252 107 D C 0.265 176.509 176.300 -0.093 0.000 1.207 107 D CA -0.145 53.828 54.000 -0.045 0.000 0.884 107 D CB 1.846 42.622 40.800 -0.040 0.000 1.262 107 D HN 0.188 nan 8.370 nan 0.000 0.552 108 T N 0.509 115.042 114.554 -0.035 0.000 3.228 108 T HA 0.166 4.515 4.350 -0.002 0.000 0.278 108 T C 0.939 175.679 174.700 0.066 0.000 1.014 108 T CA -0.409 61.674 62.100 -0.029 0.000 0.904 108 T CB -0.105 68.752 68.868 -0.017 0.000 1.110 108 T HN 0.103 nan 8.240 nan 0.000 0.541 109 N N 2.429 121.154 118.700 0.042 0.000 2.120 109 N HA -0.014 4.725 4.740 -0.002 0.000 0.188 109 N C 1.968 177.522 175.510 0.072 0.000 1.024 109 N CA 1.538 54.620 53.050 0.055 0.000 0.852 109 N CB -0.670 37.836 38.487 0.032 0.000 1.003 109 N HN 0.663 nan 8.380 nan 0.000 0.424 110 G N -1.524 107.311 108.800 0.058 0.000 2.990 110 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.206 110 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.206 110 G C 0.373 175.387 174.900 0.190 0.000 1.169 110 G CA -0.083 45.064 45.100 0.078 0.000 0.819 110 G HN 0.226 nan 8.290 nan 0.000 0.517 111 F N 0.465 120.413 119.950 -0.003 0.000 2.825 111 F HA 0.447 4.974 4.527 -0.001 0.000 0.322 111 F C 0.171 176.029 175.800 0.095 0.000 1.127 111 F CA -1.442 56.579 58.000 0.035 0.000 1.164 111 F CB 0.577 39.550 39.000 -0.046 0.000 1.101 111 F HN 0.037 nan 8.300 nan 0.000 0.529 112 E N 1.340 121.610 120.200 0.118 0.000 2.221 112 E HA 0.339 4.688 4.350 -0.002 0.000 0.268 112 E C -1.541 175.081 176.600 0.037 0.000 0.933 112 E CA -1.773 54.650 56.400 0.039 0.000 0.809 112 E CB 1.131 30.866 29.700 0.057 0.000 1.190 112 E HN -0.043 nan 8.360 nan 0.000 0.406 113 P HA -0.027 nan 4.420 nan 0.000 0.247 113 P C 0.515 177.768 177.300 -0.077 0.000 1.225 113 P CA 0.512 63.599 63.100 -0.023 0.000 0.768 113 P CB 0.303 31.996 31.700 -0.012 0.000 1.020 114 T N -0.621 113.862 114.554 -0.119 0.000 2.674 114 T HA -0.206 4.143 4.350 -0.002 0.000 0.265 114 T C 1.594 176.098 174.700 -0.327 0.000 1.039 114 T CA 1.203 63.172 62.100 -0.218 0.000 1.150 114 T CB -1.022 67.673 68.868 -0.289 0.000 0.864 114 T HN 0.186 nan 8.240 nan 0.000 0.427 115 Y N 1.580 121.486 120.300 -0.658 0.000 2.165 115 Y HA -0.238 4.312 4.550 -0.000 0.000 0.286 115 Y C 2.719 178.397 175.900 -0.371 0.000 1.155 115 Y CA 1.324 59.072 58.100 -0.586 0.000 1.164 115 Y CB -0.327 37.907 38.460 -0.378 0.000 0.978 115 Y HN 0.172 nan 8.280 nan 0.000 0.513 116 T N -0.051 114.368 114.554 -0.225 0.000 2.833 116 T HA -0.144 4.205 4.350 -0.002 0.000 0.269 116 T C 1.238 175.778 174.700 -0.267 0.000 1.054 116 T CA 1.164 63.121 62.100 -0.238 0.000 1.135 116 T CB -0.373 68.426 68.868 -0.115 0.000 0.869 116 T HN 0.395 nan 8.240 nan 0.000 0.466 117 A N 1.124 123.802 122.820 -0.237 0.000 3.012 117 A HA 0.610 4.929 4.320 -0.002 0.000 0.295 117 A C 0.407 177.839 177.584 -0.254 0.000 1.338 117 A CA -0.495 51.419 52.037 -0.205 0.000 0.981 117 A CB 0.215 19.146 19.000 -0.115 0.000 1.091 117 A HN 0.253 nan 8.150 nan 0.000 0.602 118 S N -1.042 114.413 115.700 -0.408 0.000 2.568 118 S HA 0.488 4.957 4.470 -0.002 0.000 0.293 118 S C 1.121 175.359 174.600 -0.602 0.000 1.089 118 S CA 0.037 57.931 58.200 -0.510 0.000 0.945 118 S CB 1.764 64.434 63.200 -0.883 0.000 1.077 118 S HN 0.530 nan 8.310 nan 0.000 0.485 119 T N -0.869 113.345 114.554 -0.566 0.000 3.014 119 T HA 0.240 4.589 4.350 -0.002 0.000 0.250 119 T C 0.476 174.814 174.700 -0.604 0.000 1.060 119 T CA -0.085 61.676 62.100 -0.565 0.000 1.040 119 T CB -0.487 68.056 68.868 -0.542 0.000 0.971 119 T HN 0.560 nan 8.240 nan 0.000 0.497 120 F N 1.469 121.068 119.950 -0.585 0.000 2.382 120 F HA 0.610 5.136 4.527 -0.001 0.000 0.331 120 F C 0.586 176.214 175.800 -0.287 0.000 1.121 120 F CA -1.158 56.554 58.000 -0.480 0.000 1.183 120 F CB 0.678 39.480 39.000 -0.330 0.000 1.207 120 F HN -0.272 nan 8.300 nan 0.000 0.555 121 D N 1.034 121.357 120.400 -0.128 0.000 2.259 121 D HA 0.229 4.869 4.640 -0.002 0.000 0.216 121 D C 0.860 177.137 176.300 -0.038 0.000 0.961 121 D CA 1.107 55.061 54.000 -0.076 0.000 0.878 121 D CB 0.430 41.185 40.800 -0.074 0.000 1.009 121 D HN 0.761 nan 8.370 nan 0.000 0.490 122 G N -0.340 108.243 108.800 -0.362 0.000 2.870 122 G HA2 0.632 4.591 3.960 -0.002 0.000 0.299 122 G HA3 0.632 4.591 3.960 -0.002 0.000 0.299 122 G C -1.456 173.097 174.900 -0.579 0.000 1.324 122 G CA -0.611 43.936 45.100 -0.922 0.000 0.808 122 G HN -0.012 nan 8.290 nan 0.000 0.535 123 I N 0.211 120.207 120.570 -0.957 0.000 2.509 123 I HA 0.478 4.647 4.170 -0.002 0.000 0.293 123 I C -0.983 175.037 176.117 -0.163 0.000 1.020 123 I CA -0.697 60.369 61.300 -0.390 0.000 1.088 123 I CB 2.415 40.217 38.000 -0.331 0.000 1.267 123 I HN 0.256 nan 8.210 nan 0.000 0.430 124 L N 5.363 126.493 121.223 -0.154 0.000 2.345 124 L HA 0.633 4.972 4.340 -0.002 0.000 0.274 124 L C 0.255 177.048 176.870 -0.129 0.000 0.999 124 L CA -0.311 54.356 54.840 -0.288 0.000 0.849 124 L CB 1.056 42.731 42.059 -0.641 0.000 1.220 124 L HN 0.726 nan 8.230 nan 0.000 0.422 125 G N 4.282 113.072 108.800 -0.015 0.000 2.483 125 G HA2 0.421 4.381 3.960 -0.002 0.000 0.248 125 G HA3 0.421 4.381 3.960 -0.002 0.000 0.248 125 G C -0.071 174.833 174.900 0.006 0.000 1.248 125 G CA -0.366 44.765 45.100 0.052 0.000 0.838 125 G HN 0.700 nan 8.290 nan 0.000 0.566 126 L N 2.378 123.631 121.223 0.050 0.000 3.366 126 L HA 0.305 4.644 4.340 -0.002 0.000 0.304 126 L C 1.356 178.508 176.870 0.469 0.000 1.292 126 L CA -0.377 54.486 54.840 0.038 0.000 1.012 126 L CB 0.503 42.325 42.059 -0.394 0.000 1.414 126 L HN 0.688 nan 8.230 nan 0.000 0.603 127 G N -0.970 108.063 108.800 0.388 0.000 2.574 127 G HA2 0.270 4.229 3.960 -0.002 0.000 0.248 127 G HA3 0.270 4.229 3.960 -0.002 0.000 0.248 127 G C -1.343 173.674 174.900 0.195 0.000 1.422 127 G CA -0.346 44.983 45.100 0.383 0.000 1.051 127 G HN 0.003 nan 8.290 nan 0.000 0.560 128 W N -0.435 120.836 121.300 -0.048 0.000 2.359 128 W HA 0.481 5.140 4.660 -0.001 0.000 0.344 128 W C 1.702 178.223 176.519 0.004 0.000 1.170 128 W CA -0.626 56.718 57.345 -0.001 0.000 1.296 128 W CB 1.509 30.859 29.460 -0.183 0.000 1.197 128 W HN 0.550 nan 8.180 nan 0.000 0.618 129 K N 0.487 121.010 120.400 0.205 0.000 2.089 129 K HA -0.272 4.047 4.320 -0.002 0.000 0.210 129 K C 0.914 177.566 176.600 0.088 0.000 1.048 129 K CA 2.191 58.542 56.287 0.107 0.000 0.926 129 K CB -0.109 32.438 32.500 0.079 0.000 0.714 129 K HN 0.437 nan 8.250 nan 0.000 0.448 130 D N 0.532 120.996 120.400 0.107 0.000 2.350 130 D HA -0.100 4.539 4.640 -0.002 0.000 0.216 130 D C 1.398 177.697 176.300 -0.003 0.000 0.968 130 D CA 0.435 54.459 54.000 0.040 0.000 0.894 130 D CB 0.139 40.955 40.800 0.028 0.000 0.909 130 D HN 0.172 nan 8.370 nan 0.000 0.520 131 L N 0.224 121.442 121.223 -0.008 0.000 2.591 131 L HA 0.077 4.416 4.340 -0.002 0.000 0.228 131 L C 0.640 177.495 176.870 -0.026 0.000 1.133 131 L CA 0.169 54.959 54.840 -0.083 0.000 0.880 131 L CB -0.127 41.833 42.059 -0.165 0.000 1.033 131 L HN -0.162 nan 8.230 nan 0.000 0.450 132 S N -0.950 114.760 115.700 0.016 0.000 2.654 132 S HA 0.531 5.000 4.470 -0.002 0.000 0.283 132 S C 0.018 174.639 174.600 0.035 0.000 1.180 132 S CA -0.771 57.452 58.200 0.038 0.000 1.021 132 S CB 1.181 64.418 63.200 0.061 0.000 1.018 132 S HN 0.103 nan 8.310 nan 0.000 0.532 133 I N 1.760 122.372 120.570 0.069 0.000 2.395 133 I HA 0.490 4.659 4.170 -0.002 0.000 0.289 133 I C 1.357 177.583 176.117 0.182 0.000 1.023 133 I CA 0.210 61.570 61.300 0.100 0.000 1.350 133 I CB 0.745 38.797 38.000 0.086 0.000 1.409 133 I HN 1.133 nan 8.210 nan 0.000 0.507 134 G N 3.588 112.438 108.800 0.084 0.000 2.157 134 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.239 134 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.239 134 G C 0.524 175.313 174.900 -0.185 0.000 0.982 134 G CA 0.072 45.100 45.100 -0.119 0.000 0.650 134 G HN 0.657 nan 8.290 nan 0.000 0.527 135 S N -1.712 113.939 115.700 -0.083 0.000 3.550 135 S HA -0.197 4.272 4.470 -0.002 0.000 0.372 135 S C 0.680 175.216 174.600 -0.108 0.000 0.966 135 S CA 0.771 58.926 58.200 -0.074 0.000 1.229 135 S CB -1.095 62.060 63.200 -0.074 0.000 0.917 135 S HN 1.586 nan 8.310 nan 0.000 0.496 136 V N 2.027 121.880 119.914 -0.103 0.000 2.432 136 V HA 0.196 4.315 4.120 -0.002 0.000 0.271 136 V C 0.879 176.944 176.094 -0.047 0.000 1.046 136 V CA -0.713 61.503 62.300 -0.139 0.000 0.945 136 V CB 1.110 32.835 31.823 -0.163 0.000 0.992 136 V HN 0.419 nan 8.190 nan 0.000 0.471 137 D N 6.102 126.473 120.400 -0.048 0.000 2.424 137 D HA 0.152 4.792 4.640 -0.002 0.000 0.244 137 D C -2.287 174.058 176.300 0.075 0.000 1.134 137 D CA -0.801 53.196 54.000 -0.004 0.000 0.881 137 D CB 1.545 42.335 40.800 -0.016 0.000 1.191 137 D HN 0.321 nan 8.370 nan 0.000 0.445 138 P HA -0.006 nan 4.420 nan 0.000 0.265 138 P C 1.062 178.315 177.300 -0.078 0.000 1.187 138 P CA 0.068 63.130 63.100 -0.063 0.000 0.766 138 P CB 0.686 32.186 31.700 -0.332 0.000 0.820 139 I N 2.299 122.782 120.570 -0.145 0.000 2.163 139 I HA -0.254 3.915 4.170 -0.002 0.000 0.243 139 I C 2.085 178.063 176.117 -0.232 0.000 1.085 139 I CA 1.554 62.631 61.300 -0.372 0.000 1.347 139 I CB -0.407 37.268 38.000 -0.542 0.000 1.044 139 I HN 0.187 nan 8.210 nan 0.000 0.408 140 V N 0.277 120.087 119.914 -0.174 0.000 2.407 140 V HA -0.209 3.911 4.120 -0.002 0.000 0.248 140 V C 2.377 178.366 176.094 -0.174 0.000 1.055 140 V CA 1.364 63.614 62.300 -0.083 0.000 1.049 140 V CB -0.267 31.683 31.823 0.212 0.000 0.662 140 V HN 0.252 nan 8.190 nan 0.000 0.455 141 V N -0.403 119.282 119.914 -0.381 0.000 2.358 141 V HA -0.167 3.952 4.120 -0.002 0.000 0.246 141 V C 2.583 178.579 176.094 -0.163 0.000 1.047 141 V CA 1.630 63.715 62.300 -0.359 0.000 1.035 141 V CB -0.557 30.975 31.823 -0.486 0.000 0.658 141 V HN 0.530 nan 8.190 nan 0.000 0.452 142 E N 0.370 120.498 120.200 -0.120 0.000 2.031 142 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 142 E C 2.270 178.843 176.600 -0.045 0.000 0.994 142 E CA 1.241 57.613 56.400 -0.047 0.000 0.800 142 E CB -0.530 29.177 29.700 0.011 0.000 0.752 142 E HN 0.494 nan 8.360 nan 0.000 0.447 143 L N 1.086 122.270 121.223 -0.064 0.000 2.043 143 L HA -0.217 4.122 4.340 -0.002 0.000 0.212 143 L C 2.696 179.551 176.870 -0.025 0.000 1.075 143 L CA 1.299 56.112 54.840 -0.045 0.000 0.752 143 L CB -0.528 41.498 42.059 -0.055 0.000 0.891 143 L HN 0.071 nan 8.230 nan 0.000 0.432 144 K N 0.372 120.754 120.400 -0.029 0.000 2.025 144 K HA -0.150 4.169 4.320 -0.002 0.000 0.207 144 K C 1.831 178.425 176.600 -0.010 0.000 1.049 144 K CA 1.413 57.693 56.287 -0.011 0.000 0.933 144 K CB -0.208 32.286 32.500 -0.010 0.000 0.714 144 K HN 0.294 nan 8.250 nan 0.000 0.438 145 N N 1.420 120.107 118.700 -0.021 0.000 2.205 145 N HA -0.143 4.597 4.740 -0.002 0.000 0.186 145 N C 1.397 176.905 175.510 -0.003 0.000 1.015 145 N CA 1.067 54.111 53.050 -0.011 0.000 0.862 145 N CB -0.096 38.382 38.487 -0.015 0.000 0.986 145 N HN 0.379 nan 8.380 nan 0.000 0.429 146 Q N 0.225 120.023 119.800 -0.004 0.000 2.403 146 Q HA 0.190 4.529 4.340 -0.002 0.000 0.203 146 Q C -0.360 175.642 176.000 0.004 0.000 0.932 146 Q CA -0.185 55.619 55.803 0.002 0.000 0.945 146 Q CB 0.202 28.942 28.738 0.003 0.000 1.045 146 Q HN 0.250 nan 8.270 nan 0.000 0.511 147 N N 0.221 118.923 118.700 0.004 0.000 2.782 147 N HA -0.202 4.537 4.740 -0.002 0.000 0.251 147 N C 0.063 175.577 175.510 0.007 0.000 1.101 147 N CA 1.083 54.137 53.050 0.007 0.000 0.764 147 N CB -0.811 37.681 38.487 0.008 0.000 1.122 147 N HN 0.405 nan 8.380 nan 0.000 0.561 148 K N 0.269 120.671 120.400 0.003 0.000 2.365 148 K HA 0.147 4.466 4.320 -0.002 0.000 0.197 148 K C 1.306 177.910 176.600 0.007 0.000 1.042 148 K CA 0.782 57.071 56.287 0.003 0.000 0.987 148 K CB 0.337 32.835 32.500 -0.004 0.000 0.779 148 K HN 0.500 nan 8.250 nan 0.000 0.484 149 I N -2.929 117.647 120.570 0.011 0.000 2.892 149 I HA 0.328 4.497 4.170 -0.002 0.000 0.306 149 I C 0.858 176.991 176.117 0.027 0.000 1.078 149 I CA -0.867 60.446 61.300 0.021 0.000 1.032 149 I CB 2.188 40.205 38.000 0.029 0.000 1.229 149 I HN -0.287 nan 8.210 nan 0.000 0.435 150 E N 2.835 123.055 120.200 0.034 0.000 2.047 150 E HA -0.008 4.341 4.350 -0.002 0.000 0.191 150 E C -0.103 176.524 176.600 0.045 0.000 0.987 150 E CA 1.666 58.087 56.400 0.036 0.000 0.799 150 E CB 0.226 29.948 29.700 0.038 0.000 0.752 150 E HN 0.740 nan 8.360 nan 0.000 0.449 151 N N -1.133 117.603 118.700 0.060 0.000 2.284 151 N HA 0.397 5.136 4.740 -0.002 0.000 0.289 151 N C -1.438 174.129 175.510 0.094 0.000 1.179 151 N CA -0.072 53.021 53.050 0.073 0.000 0.774 151 N CB 1.822 40.357 38.487 0.080 0.000 1.548 151 N HN 0.089 nan 8.380 nan 0.000 0.473 152 A N 1.521 124.406 122.820 0.109 0.000 3.037 152 A HA 0.416 4.735 4.320 -0.002 0.000 0.272 152 A C -0.200 177.559 177.584 0.292 0.000 1.723 152 A CA 0.051 52.181 52.037 0.156 0.000 1.413 152 A CB -1.313 17.740 19.000 0.089 0.000 1.112 152 A HN 0.506 nan 8.150 nan 0.000 0.606 153 L N -1.561 119.802 121.223 0.233 0.000 2.568 153 L HA 1.028 5.367 4.340 -0.002 0.000 0.257 153 L C -0.833 176.135 176.870 0.164 0.000 1.024 153 L CA -1.134 53.786 54.840 0.133 0.000 0.854 153 L CB 1.250 43.334 42.059 0.041 0.000 1.460 153 L HN 0.371 nan 8.230 nan 0.000 0.409 154 F N -1.767 118.182 119.950 -0.001 0.000 2.626 154 F HA 0.982 5.508 4.527 -0.001 0.000 0.311 154 F C -0.512 175.236 175.800 -0.088 0.000 1.088 154 F CA -0.149 57.804 58.000 -0.078 0.000 0.949 154 F CB 1.733 40.629 39.000 -0.174 0.000 1.322 154 F HN 0.839 nan 8.300 nan 0.000 0.461 155 T N -1.238 113.341 114.554 0.040 0.000 2.906 155 T HA 0.724 5.073 4.350 -0.002 0.000 0.295 155 T C -1.612 173.011 174.700 -0.129 0.000 1.075 155 T CA -0.700 61.336 62.100 -0.107 0.000 1.005 155 T CB 1.865 70.673 68.868 -0.099 0.000 1.136 155 T HN 0.606 nan 8.240 nan 0.000 0.498 156 F N 1.852 121.774 119.950 -0.047 0.000 2.477 156 F HA 0.518 5.043 4.527 -0.002 0.000 0.335 156 F C -1.006 174.823 175.800 0.048 0.000 1.130 156 F CA -0.992 57.010 58.000 0.003 0.000 0.948 156 F CB 1.863 40.878 39.000 0.025 0.000 1.154 156 F HN 0.725 nan 8.300 nan 0.000 0.439 157 Y N 6.199 126.561 120.300 0.103 0.000 2.712 157 Y HA 0.496 5.045 4.550 -0.002 0.000 0.328 157 Y C -0.978 174.924 175.900 0.004 0.000 0.995 157 Y CA -1.148 56.995 58.100 0.071 0.000 1.283 157 Y CB 0.327 38.570 38.460 -0.362 0.000 1.092 157 Y HN 0.363 nan 8.280 nan 0.000 0.519 158 L N 7.969 128.982 121.223 -0.351 0.000 2.426 158 L HA 0.267 4.606 4.340 -0.002 0.000 0.271 158 L C -1.923 174.660 176.870 -0.479 0.000 1.169 158 L CA -1.833 52.709 54.840 -0.496 0.000 0.836 158 L CB 0.513 42.296 42.059 -0.460 0.000 1.112 158 L HN 0.457 nan 8.230 nan 0.000 0.465 159 P HA 0.063 nan 4.420 nan 0.000 0.271 159 P C -0.787 176.284 177.300 -0.382 0.000 1.218 159 P CA -0.182 62.735 63.100 -0.306 0.000 0.780 159 P CB 1.203 32.798 31.700 -0.175 0.000 0.901 160 V N 3.832 123.360 119.914 -0.643 0.000 2.350 160 V HA 0.116 4.235 4.120 -0.002 0.000 0.285 160 V C 0.766 176.684 176.094 -0.293 0.000 1.014 160 V CA -0.758 61.269 62.300 -0.454 0.000 0.831 160 V CB 0.370 31.877 31.823 -0.528 0.000 1.000 160 V HN 0.687 nan 8.190 nan 0.000 0.433 161 H N 5.493 124.450 119.070 -0.189 0.000 3.214 161 H HA -0.087 4.468 4.556 -0.002 0.000 0.291 161 H C 1.038 176.299 175.328 -0.112 0.000 0.926 161 H CA 2.106 58.078 56.048 -0.127 0.000 1.409 161 H CB 0.448 30.142 29.762 -0.113 0.000 1.406 161 H HN 1.050 nan 8.280 nan 0.000 0.561 162 D N 2.567 122.580 120.400 -0.645 0.000 3.773 162 D HA -0.295 4.344 4.640 -0.002 0.000 0.209 162 D C 1.649 177.831 176.300 -0.197 0.000 1.054 162 D CA 2.773 56.534 54.000 -0.399 0.000 2.299 162 D CB -1.440 39.206 40.800 -0.257 0.000 1.196 162 D HN 0.684 nan 8.370 nan 0.000 0.473 163 K N 0.779 121.083 120.400 -0.160 0.000 2.057 163 K HA -0.088 4.231 4.320 -0.002 0.000 0.207 163 K C 1.371 177.989 176.600 0.030 0.000 1.049 163 K CA 1.839 58.093 56.287 -0.055 0.000 0.931 163 K CB -0.325 32.193 32.500 0.029 0.000 0.714 163 K HN 0.809 nan 8.250 nan 0.000 0.440 164 H N -1.459 117.604 119.070 -0.011 0.000 2.950 164 H HA 0.165 4.720 4.556 -0.002 0.000 0.307 164 H C -1.206 174.122 175.328 0.001 0.000 1.403 164 H CA -0.588 55.478 56.048 0.030 0.000 1.145 164 H CB 0.812 30.644 29.762 0.116 0.000 1.844 164 H HN 0.136 nan 8.280 nan 0.000 0.515 165 T N -0.852 113.828 114.554 0.211 0.000 2.788 165 T HA 0.603 4.952 4.350 -0.002 0.000 0.280 165 T C 0.814 175.583 174.700 0.115 0.000 0.984 165 T CA -0.004 62.128 62.100 0.053 0.000 0.972 165 T CB 1.434 70.262 68.868 -0.067 0.000 1.039 165 T HN 0.830 nan 8.240 nan 0.000 0.530 166 G N -0.854 107.853 108.800 -0.155 0.000 3.013 166 G HA2 0.708 4.667 3.960 -0.002 0.000 0.278 166 G HA3 0.708 4.667 3.960 -0.002 0.000 0.278 166 G C -1.818 172.805 174.900 -0.461 0.000 1.353 166 G CA -1.055 43.963 45.100 -0.138 0.000 1.043 166 G HN 0.583 nan 8.290 nan 0.000 0.523 167 F N -1.013 118.991 119.950 0.091 0.000 2.604 167 F HA 0.383 4.909 4.527 -0.001 0.000 0.316 167 F C -0.633 175.110 175.800 -0.096 0.000 1.136 167 F CA -0.677 57.339 58.000 0.028 0.000 0.989 167 F CB 2.384 41.407 39.000 0.039 0.000 1.258 167 F HN 0.409 nan 8.300 nan 0.000 0.451 168 L N 3.283 124.539 121.223 0.055 0.000 2.257 168 L HA 0.692 5.031 4.340 -0.002 0.000 0.290 168 L C -0.444 176.398 176.870 -0.046 0.000 1.044 168 L CA 0.350 55.030 54.840 -0.268 0.000 0.810 168 L CB 0.889 42.747 42.059 -0.336 0.000 1.193 168 L HN 0.581 nan 8.230 nan 0.000 0.425 169 T N 6.908 121.444 114.554 -0.031 0.000 2.770 169 T HA 0.562 4.911 4.350 -0.002 0.000 0.283 169 T C 0.005 174.758 174.700 0.088 0.000 0.988 169 T CA -0.124 62.035 62.100 0.099 0.000 0.957 169 T CB 0.543 69.560 68.868 0.247 0.000 0.930 169 T HN 0.457 nan 8.240 nan 0.000 0.443 170 I N 2.441 123.053 120.570 0.070 0.000 2.336 170 I HA 0.542 4.712 4.170 -0.002 0.000 0.292 170 I C 1.280 177.450 176.117 0.088 0.000 0.991 170 I CA -0.075 61.275 61.300 0.084 0.000 1.227 170 I CB 1.315 39.328 38.000 0.021 0.000 1.366 170 I HN 0.924 nan 8.210 nan 0.000 0.466 171 G N 4.110 112.976 108.800 0.109 0.000 2.259 171 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.217 171 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.217 171 G C 0.230 175.184 174.900 0.091 0.000 1.001 171 G CA -0.279 44.873 45.100 0.088 0.000 0.627 171 G HN 1.195 nan 8.290 nan 0.000 0.501 172 G N -0.913 107.954 108.800 0.111 0.000 2.523 172 G HA2 0.584 4.543 3.960 -0.002 0.000 0.291 172 G HA3 0.584 4.543 3.960 -0.002 0.000 0.291 172 G C -1.222 173.782 174.900 0.173 0.000 1.450 172 G CA -0.500 44.671 45.100 0.118 0.000 0.790 172 G HN 0.751 nan 8.290 nan 0.000 0.496 173 I N 0.842 121.528 120.570 0.193 0.000 2.331 173 I HA 0.316 4.485 4.170 -0.002 0.000 0.292 173 I C -0.172 176.102 176.117 0.260 0.000 0.998 173 I CA -0.409 61.074 61.300 0.304 0.000 1.267 173 I CB 1.594 39.776 38.000 0.303 0.000 1.386 173 I HN 0.362 nan 8.210 nan 0.000 0.476 174 E N 5.792 126.169 120.200 0.296 0.000 2.113 174 E HA 0.189 4.538 4.350 -0.002 0.000 0.273 174 E C 0.069 176.569 176.600 -0.166 0.000 0.924 174 E CA -0.384 55.997 56.400 -0.031 0.000 0.764 174 E CB 1.627 31.135 29.700 -0.320 0.000 1.104 174 E HN 0.549 nan 8.360 nan 0.000 0.406 175 E N 2.393 122.451 120.200 -0.237 0.000 2.267 175 E HA -0.231 4.118 4.350 -0.002 0.000 0.197 175 E C 1.856 178.069 176.600 -0.645 0.000 0.998 175 E CA 0.730 56.813 56.400 -0.528 0.000 0.830 175 E CB -0.046 29.408 29.700 -0.410 0.000 0.751 175 E HN 0.436 nan 8.360 nan 0.000 0.491 176 R N 0.471 120.579 120.500 -0.653 0.000 2.200 176 R HA -0.146 4.193 4.340 -0.002 0.000 0.234 176 R C 1.516 177.380 176.300 -0.727 0.000 1.127 176 R CA 1.398 57.080 56.100 -0.697 0.000 0.989 176 R CB -0.544 29.261 30.300 -0.825 0.000 0.869 176 R HN 0.212 nan 8.270 nan 0.000 0.459 177 F N 0.092 119.651 119.950 -0.652 0.000 2.664 177 F HA 0.164 4.690 4.527 -0.002 0.000 0.296 177 F C 0.659 176.129 175.800 -0.550 0.000 1.125 177 F CA -0.503 56.974 58.000 -0.871 0.000 1.444 177 F CB 0.197 38.515 39.000 -1.138 0.000 1.114 177 F HN 0.034 nan 8.300 nan 0.000 0.576 178 Y N -0.308 119.766 120.300 -0.377 0.000 2.677 178 Y HA 0.672 5.221 4.550 -0.002 0.000 0.334 178 Y C -1.020 174.834 175.900 -0.077 0.000 1.154 178 Y CA -2.002 56.006 58.100 -0.154 0.000 1.070 178 Y CB 0.817 39.228 38.460 -0.080 0.000 1.294 178 Y HN 0.003 nan 8.280 nan 0.000 0.475 179 E N 0.647 120.928 120.200 0.134 0.000 2.393 179 E HA 0.663 5.012 4.350 -0.002 0.000 0.273 179 E C -0.156 176.556 176.600 0.186 0.000 0.918 179 E CA -1.033 55.390 56.400 0.037 0.000 0.773 179 E CB 2.217 31.922 29.700 0.008 0.000 1.275 179 E HN 1.494 nan 8.360 nan 0.000 0.451 180 G N 1.389 110.262 108.800 0.123 0.000 2.741 180 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.222 180 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.222 180 G C -2.476 172.561 174.900 0.228 0.000 1.364 180 G CA -0.378 44.812 45.100 0.150 0.000 0.866 180 G HN 0.692 nan 8.290 nan 0.000 0.555 181 P HA 0.538 nan 4.420 nan 0.000 0.276 181 P C -0.719 176.673 177.300 0.154 0.000 1.244 181 P CA -0.475 62.737 63.100 0.186 0.000 0.801 181 P CB 1.486 33.261 31.700 0.124 0.000 1.006 182 L N 1.574 122.850 121.223 0.088 0.000 2.294 182 L HA 0.435 4.774 4.340 -0.002 0.000 0.283 182 L C -0.608 176.221 176.870 -0.068 0.000 1.015 182 L CA 0.147 54.917 54.840 -0.116 0.000 0.831 182 L CB 0.984 42.880 42.059 -0.271 0.000 1.217 182 L HN 0.278 nan 8.230 nan 0.000 0.420 183 T N 4.290 118.781 114.554 -0.105 0.000 2.794 183 T HA 0.477 4.826 4.350 -0.002 0.000 0.280 183 T C -0.818 173.778 174.700 -0.174 0.000 0.987 183 T CA -0.069 62.030 62.100 -0.001 0.000 0.993 183 T CB 0.612 69.558 68.868 0.129 0.000 0.939 183 T HN 0.294 nan 8.240 nan 0.000 0.449 184 Y N 1.606 121.902 120.300 -0.007 0.000 2.334 184 Y HA 0.452 5.002 4.550 -0.001 0.000 0.328 184 Y C 0.825 176.717 175.900 -0.014 0.000 1.130 184 Y CA -0.772 57.304 58.100 -0.040 0.000 1.163 184 Y CB 1.107 39.550 38.460 -0.030 0.000 1.207 184 Y HN 0.446 nan 8.280 nan 0.000 0.471 185 E N 2.553 122.797 120.200 0.073 0.000 2.218 185 E HA 0.262 4.611 4.350 -0.002 0.000 0.263 185 E C -1.138 175.496 176.600 0.056 0.000 0.879 185 E CA -1.054 55.373 56.400 0.045 0.000 0.762 185 E CB 1.845 31.533 29.700 -0.020 0.000 1.166 185 E HN 0.505 nan 8.360 nan 0.000 0.415 186 K N 1.795 122.226 120.400 0.052 0.000 2.401 186 K HA 0.202 4.521 4.320 -0.002 0.000 0.278 186 K C 0.339 176.940 176.600 0.003 0.000 1.018 186 K CA -0.126 56.186 56.287 0.040 0.000 0.981 186 K CB 0.547 33.051 32.500 0.007 0.000 0.933 186 K HN 0.296 nan 8.250 nan 0.000 0.477 187 L N 3.848 125.078 121.223 0.013 0.000 2.453 187 L HA -0.018 4.321 4.340 -0.002 0.000 0.272 187 L C 1.606 178.375 176.870 -0.168 0.000 1.182 187 L CA 0.032 54.838 54.840 -0.057 0.000 0.858 187 L CB 0.379 42.367 42.059 -0.118 0.000 1.120 187 L HN 0.867 nan 8.230 nan 0.000 0.474 188 N N 1.392 119.957 118.700 -0.225 0.000 2.446 188 N HA -0.054 4.685 4.740 -0.002 0.000 0.179 188 N C -0.102 174.901 175.510 -0.845 0.000 1.054 188 N CA 0.309 53.099 53.050 -0.433 0.000 0.905 188 N CB 0.350 38.620 38.487 -0.363 0.000 0.973 188 N HN 0.658 nan 8.380 nan 0.000 0.448 189 H N -0.866 118.103 119.070 -0.168 0.000 3.046 189 H HA 0.236 4.791 4.556 -0.002 0.000 0.361 189 H C -1.508 173.545 175.328 -0.459 0.000 1.235 189 H CA -0.865 55.045 56.048 -0.231 0.000 1.146 189 H CB 1.533 31.210 29.762 -0.142 0.000 1.859 189 H HN -0.055 nan 8.280 nan 0.000 0.548 190 D N 2.626 122.768 120.400 -0.429 0.000 2.713 190 D HA 0.178 4.817 4.640 -0.002 0.000 0.229 190 D C 0.179 176.134 176.300 -0.575 0.000 1.136 190 D CA 0.485 53.884 54.000 -1.002 0.000 1.010 190 D CB 0.368 40.729 40.800 -0.732 0.000 1.084 190 D HN 0.372 nan 8.370 nan 0.000 0.495 191 L N -0.669 120.271 121.223 -0.472 0.000 3.821 191 L HA 0.235 4.574 4.340 -0.002 0.000 0.188 191 L C 0.039 176.782 176.870 -0.212 0.000 1.156 191 L CA -0.413 54.304 54.840 -0.204 0.000 0.888 191 L CB 0.123 42.120 42.059 -0.103 0.000 1.614 191 L HN 0.006 nan 8.230 nan 0.000 0.671 192 Y N -1.406 118.883 120.300 -0.019 0.000 2.340 192 Y HA 0.077 4.626 4.550 -0.002 0.000 0.327 192 Y C -0.702 175.213 175.900 0.025 0.000 1.321 192 Y CA -0.116 58.035 58.100 0.085 0.000 1.433 192 Y CB 0.344 38.874 38.460 0.117 0.000 1.373 192 Y HN 0.088 nan 8.280 nan 0.000 0.538 193 W N 2.732 124.280 121.300 0.413 0.000 1.664 193 W HA 0.274 4.934 4.660 -0.001 0.000 0.428 193 W C -0.552 176.065 176.519 0.164 0.000 0.726 193 W CA -0.418 57.124 57.345 0.328 0.000 1.774 193 W CB -0.230 29.511 29.460 0.468 0.000 1.801 193 W HN 0.272 nan 8.180 nan 0.000 0.243 194 Q N 2.776 122.717 119.800 0.235 0.000 2.293 194 Q HA 0.715 5.054 4.340 -0.002 0.000 0.261 194 Q C -0.182 175.827 176.000 0.014 0.000 0.960 194 Q CA -0.827 55.030 55.803 0.090 0.000 0.882 194 Q CB 2.013 30.799 28.738 0.080 0.000 1.275 194 Q HN 0.504 nan 8.270 nan 0.000 0.445 195 I N -1.651 118.896 120.570 -0.038 0.000 3.206 195 I HA 0.648 4.817 4.170 -0.002 0.000 0.313 195 I C -0.822 175.254 176.117 -0.069 0.000 1.103 195 I CA -1.122 60.144 61.300 -0.058 0.000 0.985 195 I CB 2.624 40.583 38.000 -0.069 0.000 1.240 195 I HN 0.425 nan 8.210 nan 0.000 0.464 196 T N 4.109 118.633 114.554 -0.051 0.000 2.758 196 T HA 0.717 5.066 4.350 -0.002 0.000 0.285 196 T C -0.401 174.292 174.700 -0.012 0.000 0.981 196 T CA -0.320 61.761 62.100 -0.032 0.000 0.965 196 T CB 0.832 69.684 68.868 -0.026 0.000 0.927 196 T HN 0.354 nan 8.240 nan 0.000 0.448 197 L N 2.296 123.517 121.223 -0.003 0.000 2.393 197 L HA 0.526 4.865 4.340 -0.002 0.000 0.260 197 L C -0.720 176.172 176.870 0.037 0.000 1.002 197 L CA -1.303 53.559 54.840 0.037 0.000 0.818 197 L CB 2.190 44.299 42.059 0.083 0.000 1.369 197 L HN 0.417 nan 8.230 nan 0.000 0.412 198 D N 1.868 122.291 120.400 0.038 0.000 2.312 198 D HA 0.456 5.095 4.640 -0.002 0.000 0.252 198 D C -0.212 176.075 176.300 -0.021 0.000 1.150 198 D CA 0.106 54.121 54.000 0.025 0.000 0.870 198 D CB 1.894 42.709 40.800 0.025 0.000 1.153 198 D HN 0.549 nan 8.370 nan 0.000 0.457 199 A N 3.268 126.040 122.820 -0.080 0.000 2.292 199 A HA 0.446 4.766 4.320 -0.002 0.000 0.319 199 A C -0.603 176.970 177.584 -0.019 0.000 1.206 199 A CA -0.507 51.329 52.037 -0.336 0.000 0.835 199 A CB 0.820 19.342 19.000 -0.796 0.000 1.164 199 A HN 0.669 nan 8.150 nan 0.000 0.505 200 H N 1.573 120.529 119.070 -0.190 0.000 2.771 200 H HA 0.631 5.187 4.556 -0.001 0.000 0.361 200 H C -2.246 173.058 175.328 -0.040 0.000 1.108 200 H CA -0.491 55.554 56.048 -0.006 0.000 1.201 200 H CB 2.021 31.750 29.762 -0.055 0.000 1.681 200 H HN 0.431 nan 8.280 nan 0.000 0.534 201 V N 4.830 124.162 119.914 -0.970 0.000 2.577 201 V HA 0.401 4.520 4.120 -0.002 0.000 0.294 201 V C 0.961 176.587 176.094 -0.780 0.000 1.052 201 V CA 0.074 61.936 62.300 -0.730 0.000 0.891 201 V CB 0.812 32.310 31.823 -0.542 0.000 1.017 201 V HN 1.189 nan 8.190 nan 0.000 0.436 202 G N 5.191 113.709 108.800 -0.470 0.000 2.601 202 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.306 202 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.306 202 G C 0.775 175.644 174.900 -0.051 0.000 1.172 202 G CA 1.283 46.270 45.100 -0.189 0.000 0.966 202 G HN 0.649 nan 8.290 nan 0.000 0.542 203 N N 0.332 118.966 118.700 -0.110 0.000 2.387 203 N HA 0.217 4.956 4.740 -0.002 0.000 0.176 203 N C 0.730 176.233 175.510 -0.012 0.000 1.022 203 N CA 0.299 53.359 53.050 0.018 0.000 0.883 203 N CB 0.280 38.739 38.487 -0.046 0.000 1.019 203 N HN 0.518 nan 8.380 nan 0.000 0.435 204 I N 1.244 121.654 120.570 -0.268 0.000 2.754 204 I HA 0.001 4.171 4.170 -0.002 0.000 0.285 204 I C 0.457 176.490 176.117 -0.140 0.000 1.166 204 I CA 0.168 61.281 61.300 -0.312 0.000 1.417 204 I CB 0.710 38.278 38.000 -0.721 0.000 1.382 204 I HN -0.002 nan 8.210 nan 0.000 0.588 205 S N 6.398 122.149 115.700 0.084 0.000 2.546 205 S HA 0.725 5.194 4.470 -0.002 0.000 0.272 205 S C -1.109 173.661 174.600 0.282 0.000 1.140 205 S CA -0.908 57.452 58.200 0.267 0.000 0.920 205 S CB 1.378 64.741 63.200 0.271 0.000 1.083 205 S HN 0.658 nan 8.310 nan 0.000 0.476 206 L N 2.448 123.876 121.223 0.341 0.000 2.377 206 L HA 0.513 4.852 4.340 -0.002 0.000 0.270 206 L C -0.324 176.649 176.870 0.172 0.000 0.991 206 L CA -0.337 54.677 54.840 0.290 0.000 0.851 206 L CB 1.342 43.643 42.059 0.404 0.000 1.218 206 L HN 0.840 nan 8.230 nan 0.000 0.420 207 E N 4.715 124.991 120.200 0.127 0.000 2.344 207 E HA 0.061 4.411 4.350 -0.002 0.000 0.270 207 E C -0.277 176.366 176.600 0.071 0.000 1.021 207 E CA -0.144 56.305 56.400 0.082 0.000 0.887 207 E CB 0.597 30.335 29.700 0.064 0.000 0.997 207 E HN 0.381 nan 8.360 nan 0.000 0.429 208 K N 0.179 120.610 120.400 0.051 0.000 3.278 208 K HA -0.225 4.094 4.320 -0.002 0.000 0.270 208 K C -0.483 176.145 176.600 0.048 0.000 0.955 208 K CA 0.235 56.545 56.287 0.038 0.000 0.723 208 K CB -1.504 31.014 32.500 0.030 0.000 1.382 208 K HN 0.529 nan 8.250 nan 0.000 0.461 209 A N 1.473 124.330 122.820 0.062 0.000 2.388 209 A HA 0.278 4.597 4.320 -0.002 0.000 0.257 209 A C 0.297 177.904 177.584 0.040 0.000 1.095 209 A CA -0.303 51.793 52.037 0.098 0.000 0.791 209 A CB 0.467 19.581 19.000 0.190 0.000 1.029 209 A HN 0.470 nan 8.150 nan 0.000 0.489 210 N N 0.493 119.201 118.700 0.014 0.000 2.488 210 N HA 0.349 5.088 4.740 -0.002 0.000 0.274 210 N C -1.196 174.257 175.510 -0.094 0.000 1.111 210 N CA -0.035 52.983 53.050 -0.053 0.000 0.974 210 N CB 0.411 38.854 38.487 -0.073 0.000 1.089 210 N HN 0.498 nan 8.380 nan 0.000 0.465 211 C N 4.679 123.896 119.300 -0.137 0.000 2.364 211 C HA 0.483 4.942 4.460 -0.002 0.000 0.324 211 C C 0.105 174.967 174.990 -0.215 0.000 1.234 211 C CA -0.983 57.903 59.018 -0.220 0.000 1.417 211 C CB -0.541 26.996 27.740 -0.339 0.000 2.101 211 C HN 0.663 nan 8.230 nan 0.000 0.466 212 I N 3.344 123.773 120.570 -0.234 0.000 2.304 212 I HA 0.256 4.426 4.170 -0.002 0.000 0.291 212 I C -0.142 175.914 176.117 -0.101 0.000 1.018 212 I CA -0.124 61.099 61.300 -0.128 0.000 1.260 212 I CB 1.105 38.970 38.000 -0.224 0.000 1.390 212 I HN 0.347 nan 8.210 nan 0.000 0.475 213 V N 5.511 125.442 119.914 0.028 0.000 2.356 213 V HA 0.165 4.284 4.120 -0.002 0.000 0.258 213 V C -0.249 175.950 176.094 0.175 0.000 1.065 213 V CA -0.113 62.208 62.300 0.034 0.000 0.935 213 V CB 0.709 32.572 31.823 0.067 0.000 1.061 213 V HN 0.600 nan 8.190 nan 0.000 0.484 214 D N 3.066 123.507 120.400 0.068 0.000 2.462 214 D HA 0.261 4.900 4.640 -0.002 0.000 0.245 214 D C 1.193 177.483 176.300 -0.016 0.000 1.122 214 D CA -0.171 53.869 54.000 0.067 0.000 0.864 214 D CB 1.992 42.835 40.800 0.071 0.000 1.098 214 D HN 0.475 nan 8.370 nan 0.000 0.541 215 S N 1.423 117.055 115.700 -0.114 0.000 2.447 215 S HA -0.041 4.428 4.470 -0.002 0.000 0.233 215 S C 1.841 176.342 174.600 -0.165 0.000 1.006 215 S CA 0.617 58.686 58.200 -0.218 0.000 0.957 215 S CB 0.046 62.869 63.200 -0.629 0.000 0.773 215 S HN 0.433 nan 8.310 nan 0.000 0.507 216 G N 0.488 109.211 108.800 -0.129 0.000 2.985 216 G HA2 0.220 4.179 3.960 -0.002 0.000 0.209 216 G HA3 0.220 4.179 3.960 -0.002 0.000 0.209 216 G C 0.185 175.030 174.900 -0.091 0.000 1.165 216 G CA 0.043 45.055 45.100 -0.147 0.000 0.776 216 G HN 0.467 nan 8.290 nan 0.000 0.541 217 T N 0.682 115.210 114.554 -0.043 0.000 2.767 217 T HA 0.346 4.695 4.350 -0.002 0.000 0.284 217 T C 1.302 175.989 174.700 -0.022 0.000 0.973 217 T CA -0.038 62.054 62.100 -0.015 0.000 0.996 217 T CB 1.562 70.436 68.868 0.009 0.000 0.927 217 T HN 0.168 nan 8.240 nan 0.000 0.456 218 S N 1.464 117.153 115.700 -0.019 0.000 2.631 218 S HA 0.515 4.984 4.470 -0.002 0.000 0.217 218 S C 0.630 175.233 174.600 0.005 0.000 0.958 218 S CA -0.443 57.751 58.200 -0.011 0.000 0.920 218 S CB 0.071 63.263 63.200 -0.014 0.000 0.776 218 S HN 0.797 nan 8.310 nan 0.000 0.517 219 A N 0.868 123.690 122.820 0.004 0.000 2.530 219 A HA 0.751 5.070 4.320 -0.002 0.000 0.288 219 A C -0.903 176.672 177.584 -0.014 0.000 1.172 219 A CA -0.876 51.164 52.037 0.005 0.000 0.733 219 A CB 0.725 19.726 19.000 0.001 0.000 1.320 219 A HN 0.249 nan 8.150 nan 0.000 0.419 220 I N 2.047 122.592 120.570 -0.041 0.000 2.342 220 I HA 0.366 4.535 4.170 -0.002 0.000 0.291 220 I C 0.775 176.833 176.117 -0.098 0.000 1.010 220 I CA 0.233 61.471 61.300 -0.104 0.000 1.308 220 I CB 0.649 38.511 38.000 -0.230 0.000 1.400 220 I HN 0.763 nan 8.210 nan 0.000 0.488 221 T N 4.299 118.801 114.554 -0.087 0.000 2.859 221 T HA 0.776 5.125 4.350 -0.002 0.000 0.281 221 T C -0.405 174.171 174.700 -0.207 0.000 1.005 221 T CA -0.590 61.459 62.100 -0.084 0.000 1.025 221 T CB 1.824 70.688 68.868 -0.007 0.000 0.977 221 T HN 0.233 nan 8.240 nan 0.000 0.458 222 V N 4.162 123.925 119.914 -0.251 0.000 2.789 222 V HA 0.504 4.623 4.120 -0.002 0.000 0.311 222 V C -2.502 173.374 176.094 -0.364 0.000 1.073 222 V CA -2.486 59.501 62.300 -0.523 0.000 0.921 222 V CB 2.078 33.785 31.823 -0.193 0.000 1.009 222 V HN 0.783 nan 8.190 nan 0.000 0.426 223 P HA 0.100 nan 4.420 nan 0.000 0.268 223 P C 1.102 178.382 177.300 -0.034 0.000 1.205 223 P CA 0.161 63.154 63.100 -0.178 0.000 0.771 223 P CB 0.524 32.122 31.700 -0.170 0.000 0.858 224 T N -0.994 113.572 114.554 0.019 0.000 2.746 224 T HA -0.227 4.122 4.350 -0.002 0.000 0.267 224 T C 1.281 176.030 174.700 0.081 0.000 1.039 224 T CA 1.653 63.787 62.100 0.057 0.000 1.142 224 T CB -1.036 67.867 68.868 0.059 0.000 0.866 224 T HN 0.490 nan 8.240 nan 0.000 0.444 225 D N 0.779 121.229 120.400 0.083 0.000 2.116 225 D HA -0.204 4.435 4.640 -0.002 0.000 0.193 225 D C 1.959 178.330 176.300 0.119 0.000 0.998 225 D CA 1.143 55.196 54.000 0.089 0.000 0.836 225 D CB -0.722 40.130 40.800 0.085 0.000 0.951 225 D HN 0.489 nan 8.370 nan 0.000 0.449 226 F N 1.188 121.131 119.950 -0.012 0.000 2.146 226 F HA -0.076 4.450 4.527 -0.002 0.000 0.298 226 F C 2.281 178.071 175.800 -0.015 0.000 1.096 226 F CA 0.629 58.629 58.000 0.001 0.000 1.275 226 F CB -0.254 38.758 39.000 0.020 0.000 1.008 226 F HN -0.078 nan 8.300 nan 0.000 0.480 227 L N 0.943 122.338 121.223 0.287 0.000 2.056 227 L HA -0.186 4.153 4.340 -0.002 0.000 0.207 227 L C 2.073 178.954 176.870 0.019 0.000 1.078 227 L CA 1.948 56.871 54.840 0.138 0.000 0.749 227 L CB -1.422 40.671 42.059 0.056 0.000 0.901 227 L HN 0.185 nan 8.230 nan 0.000 0.433 228 N N -0.028 118.693 118.700 0.035 0.000 2.104 228 N HA -0.218 4.521 4.740 -0.002 0.000 0.190 228 N C 1.768 177.260 175.510 -0.030 0.000 1.024 228 N CA 1.714 54.775 53.050 0.018 0.000 0.853 228 N CB -0.061 38.447 38.487 0.036 0.000 1.008 228 N HN 0.396 nan 8.380 nan 0.000 0.424 229 K N -0.071 120.284 120.400 -0.075 0.000 2.147 229 K HA -0.105 4.214 4.320 -0.002 0.000 0.205 229 K C 2.039 178.530 176.600 -0.182 0.000 1.049 229 K CA 1.515 57.721 56.287 -0.136 0.000 0.936 229 K CB -0.220 32.165 32.500 -0.192 0.000 0.722 229 K HN 0.497 nan 8.250 nan 0.000 0.446 230 M N -0.644 118.825 119.600 -0.220 0.000 2.447 230 M HA 0.044 4.523 4.480 -0.002 0.000 0.264 230 M C 1.390 177.615 176.300 -0.125 0.000 1.095 230 M CA 1.375 56.543 55.300 -0.219 0.000 1.125 230 M CB -0.116 32.324 32.600 -0.266 0.000 1.389 230 M HN -0.055 nan 8.290 nan 0.000 0.459 231 L N 0.847 122.021 121.223 -0.081 0.000 2.492 231 L HA 0.099 4.438 4.340 -0.002 0.000 0.223 231 L C 0.699 177.564 176.870 -0.008 0.000 1.132 231 L CA 0.024 54.844 54.840 -0.034 0.000 0.850 231 L CB -0.482 41.571 42.059 -0.010 0.000 0.966 231 L HN 0.421 nan 8.230 nan 0.000 0.454 232 Q N 1.550 121.335 119.800 -0.024 0.000 2.242 232 Q HA -0.080 4.259 4.340 -0.002 0.000 0.284 232 Q C 0.307 176.300 176.000 -0.012 0.000 1.130 232 Q CA 0.061 55.856 55.803 -0.014 0.000 0.940 232 Q CB 0.057 28.778 28.738 -0.028 0.000 1.146 232 Q HN 0.239 nan 8.270 nan 0.000 0.388 233 N N 0.551 119.253 118.700 0.004 0.000 2.900 233 N HA -0.211 4.528 4.740 -0.002 0.000 0.240 233 N C -0.573 174.943 175.510 0.010 0.000 0.953 233 N CA 0.811 53.865 53.050 0.007 0.000 0.950 233 N CB -0.752 37.735 38.487 -0.001 0.000 1.102 233 N HN 0.510 nan 8.380 nan 0.000 0.593 234 L N 1.555 122.784 121.223 0.010 0.000 2.439 234 L HA 0.065 4.404 4.340 -0.002 0.000 0.269 234 L C 0.675 177.568 176.870 0.038 0.000 1.179 234 L CA 0.211 55.062 54.840 0.019 0.000 0.828 234 L CB 0.333 42.401 42.059 0.016 0.000 1.106 234 L HN -0.048 nan 8.230 nan 0.000 0.467 235 D N 3.007 123.433 120.400 0.043 0.000 2.713 235 D HA 0.149 4.788 4.640 -0.002 0.000 0.229 235 D C -0.570 175.773 176.300 0.073 0.000 1.136 235 D CA 0.230 54.260 54.000 0.051 0.000 1.010 235 D CB 0.515 41.340 40.800 0.042 0.000 1.084 235 D HN 0.027 nan 8.370 nan 0.000 0.495 236 V N 2.834 122.803 119.914 0.090 0.000 2.407 236 V HA 0.259 4.378 4.120 -0.002 0.000 0.291 236 V C 0.162 176.358 176.094 0.170 0.000 1.018 236 V CA -0.771 61.610 62.300 0.136 0.000 0.842 236 V CB 2.150 34.056 31.823 0.138 0.000 0.996 236 V HN 0.152 nan 8.190 nan 0.000 0.426 237 I N 4.436 125.105 120.570 0.164 0.000 2.359 237 I HA 0.457 4.626 4.170 -0.002 0.000 0.294 237 I C 0.104 176.296 176.117 0.127 0.000 0.987 237 I CA -0.859 60.522 61.300 0.135 0.000 1.225 237 I CB 1.743 39.792 38.000 0.082 0.000 1.366 237 I HN 0.528 nan 8.210 nan 0.000 0.466 238 K N 5.786 126.222 120.400 0.060 0.000 2.211 238 K HA 0.378 4.697 4.320 -0.002 0.000 0.275 238 K C -1.066 175.453 176.600 -0.135 0.000 1.024 238 K CA -0.390 55.788 56.287 -0.181 0.000 0.887 238 K CB 1.084 33.475 32.500 -0.181 0.000 1.084 238 K HN 0.347 nan 8.250 nan 0.000 0.463 239 V N 7.981 127.787 119.914 -0.180 0.000 2.427 239 V HA 0.245 4.364 4.120 -0.002 0.000 0.268 239 V C -1.974 174.029 176.094 -0.150 0.000 1.046 239 V CA -1.734 60.473 62.300 -0.156 0.000 0.970 239 V CB 0.548 32.218 31.823 -0.256 0.000 1.001 239 V HN 0.837 nan 8.190 nan 0.000 0.476 240 P HA 0.124 nan 4.420 nan 0.000 0.269 240 P C 0.666 178.017 177.300 0.084 0.000 1.217 240 P CA 0.129 63.227 63.100 -0.004 0.000 0.783 240 P CB 0.306 32.019 31.700 0.021 0.000 0.898 241 F N -1.635 118.267 119.950 -0.079 0.000 2.568 241 F HA -0.314 4.212 4.527 -0.002 0.000 0.650 241 F C -0.543 175.224 175.800 -0.056 0.000 0.492 241 F CA 0.951 58.915 58.000 -0.059 0.000 0.801 241 F CB -1.158 37.804 39.000 -0.063 0.000 1.661 241 F HN 0.128 nan 8.300 nan 0.000 0.261 242 L N 2.589 123.707 121.223 -0.175 0.000 2.379 242 L HA 0.304 4.643 4.340 -0.002 0.000 0.269 242 L C -1.436 175.397 176.870 -0.062 0.000 1.084 242 L CA -1.390 53.316 54.840 -0.224 0.000 0.802 242 L CB 0.458 42.227 42.059 -0.483 0.000 1.175 242 L HN -0.131 nan 8.230 nan 0.000 0.448 243 P HA -0.016 nan 4.420 nan 0.000 0.253 243 P C -0.319 177.090 177.300 0.182 0.000 1.281 243 P CA 0.226 63.406 63.100 0.134 0.000 0.792 243 P CB -0.025 31.750 31.700 0.126 0.000 1.193 244 F N 0.540 120.367 119.950 -0.204 0.000 2.438 244 F HA 0.281 4.807 4.527 -0.002 0.000 0.356 244 F C 0.736 176.324 175.800 -0.354 0.000 1.099 244 F CA -1.215 56.689 58.000 -0.159 0.000 1.185 244 F CB -0.333 38.623 39.000 -0.074 0.000 1.115 244 F HN -0.116 nan 8.300 nan 0.000 0.526 245 Y N 2.030 122.453 120.300 0.205 0.000 2.328 245 Y HA 0.574 5.123 4.550 -0.002 0.000 0.336 245 Y C -0.008 175.954 175.900 0.105 0.000 0.960 245 Y CA -1.114 57.066 58.100 0.133 0.000 1.134 245 Y CB 1.824 40.349 38.460 0.108 0.000 1.166 245 Y HN 0.467 nan 8.280 nan 0.000 0.464 246 V N 0.097 120.133 119.914 0.204 0.000 2.919 246 V HA 0.966 5.085 4.120 -0.002 0.000 0.316 246 V C -0.489 175.678 176.094 0.122 0.000 1.077 246 V CA -0.503 61.870 62.300 0.123 0.000 0.977 246 V CB 1.910 33.797 31.823 0.107 0.000 1.039 246 V HN 0.741 nan 8.190 nan 0.000 0.441 247 T N 1.505 116.110 114.554 0.084 0.000 2.775 247 T HA 0.491 4.840 4.350 -0.002 0.000 0.320 247 T C -1.240 173.500 174.700 0.067 0.000 1.597 247 T CA -0.659 61.492 62.100 0.085 0.000 1.022 247 T CB 1.324 70.253 68.868 0.101 0.000 1.485 247 T HN 0.874 nan 8.240 nan 0.000 0.494 248 L N 2.514 123.774 121.223 0.061 0.000 2.453 248 L HA 0.205 4.544 4.340 -0.002 0.000 0.272 248 L C 1.808 178.703 176.870 0.042 0.000 1.182 248 L CA -0.592 54.280 54.840 0.052 0.000 0.858 248 L CB 0.457 42.542 42.059 0.043 0.000 1.120 248 L HN 0.857 nan 8.230 nan 0.000 0.474 249 c N 1.224 119.848 118.600 0.039 0.000 2.422 249 c HA -0.086 4.483 4.570 -0.002 0.000 0.286 249 c C 1.879 175.970 174.090 0.002 0.000 1.412 249 c CA 0.771 57.112 56.329 0.019 0.000 1.786 249 c CB -1.536 40.989 42.510 0.025 0.000 1.835 249 c HN 0.980 nan 8.230 nan 0.000 0.533 250 N N 0.583 119.290 118.700 0.011 0.000 2.214 250 N HA -0.043 4.696 4.740 -0.002 0.000 0.214 250 N C -0.111 175.405 175.510 0.010 0.000 1.132 250 N CA -0.171 52.881 53.050 0.004 0.000 0.856 250 N CB -1.295 37.196 38.487 0.006 0.000 1.020 250 N HN 0.585 nan 8.380 nan 0.000 0.509 251 N N 1.205 119.917 118.700 0.019 0.000 2.411 251 N HA -0.099 4.640 4.740 -0.002 0.000 0.282 251 N C 0.983 176.504 175.510 0.020 0.000 1.322 251 N CA 0.226 53.292 53.050 0.026 0.000 0.943 251 N CB 0.468 38.980 38.487 0.042 0.000 1.266 251 N HN 0.368 nan 8.380 nan 0.000 0.486 252 S N 3.408 119.117 115.700 0.015 0.000 2.469 252 S HA -0.113 4.356 4.470 -0.002 0.000 0.238 252 S C 1.224 175.833 174.600 0.015 0.000 0.998 252 S CA 0.706 58.913 58.200 0.012 0.000 0.957 252 S CB 0.037 63.243 63.200 0.009 0.000 0.764 252 S HN 0.607 nan 8.310 nan 0.000 0.514 253 K N 0.640 121.052 120.400 0.020 0.000 2.486 253 K HA 0.224 4.543 4.320 -0.002 0.000 0.194 253 K C -0.057 176.559 176.600 0.026 0.000 1.033 253 K CA -0.001 56.297 56.287 0.018 0.000 1.004 253 K CB -0.318 32.192 32.500 0.016 0.000 0.798 253 K HN 0.445 nan 8.250 nan 0.000 0.495 254 L N 3.978 125.228 121.223 0.046 0.000 2.477 254 L HA 0.063 4.402 4.340 -0.002 0.000 0.272 254 L C -1.747 175.173 176.870 0.082 0.000 1.157 254 L CA -1.441 53.453 54.840 0.091 0.000 0.889 254 L CB -0.185 41.938 42.059 0.106 0.000 1.158 254 L HN -0.007 nan 8.230 nan 0.000 0.473 255 P HA 0.204 nan 4.420 nan 0.000 0.278 255 P C -0.729 176.611 177.300 0.068 0.000 1.258 255 P CA -0.503 62.592 63.100 -0.008 0.000 0.811 255 P CB 1.155 32.760 31.700 -0.159 0.000 1.063 256 T N 1.408 115.982 114.554 0.033 0.000 2.794 256 T HA 0.424 4.773 4.350 -0.002 0.000 0.280 256 T C -0.079 174.633 174.700 0.020 0.000 0.987 256 T CA -0.040 62.157 62.100 0.161 0.000 0.993 256 T CB -0.089 68.876 68.868 0.161 0.000 0.939 256 T HN 0.110 nan 8.240 nan 0.000 0.449 257 F N 2.234 122.293 119.950 0.181 0.000 2.418 257 F HA 0.328 4.854 4.527 -0.001 0.000 0.341 257 F C 1.283 177.023 175.800 -0.099 0.000 1.120 257 F CA -0.212 57.775 58.000 -0.020 0.000 1.232 257 F CB 0.732 39.771 39.000 0.066 0.000 1.175 257 F HN 0.438 nan 8.300 nan 0.000 0.569 258 E N 2.657 122.720 120.200 -0.228 0.000 2.260 258 E HA 0.348 4.697 4.350 -0.002 0.000 0.266 258 E C -1.620 174.728 176.600 -0.420 0.000 0.887 258 E CA -0.648 55.674 56.400 -0.130 0.000 0.777 258 E CB 1.843 31.559 29.700 0.026 0.000 1.205 258 E HN 0.296 nan 8.360 nan 0.000 0.414 259 F N 1.437 121.450 119.950 0.106 0.000 2.477 259 F HA 0.388 4.914 4.527 -0.001 0.000 0.335 259 F C 0.394 176.199 175.800 0.008 0.000 1.130 259 F CA -0.565 57.454 58.000 0.031 0.000 0.948 259 F CB 2.051 41.074 39.000 0.038 0.000 1.154 259 F HN 0.215 nan 8.300 nan 0.000 0.439 260 T N -0.867 113.743 114.554 0.094 0.000 2.903 260 T HA 0.854 5.203 4.350 -0.002 0.000 0.299 260 T C -0.478 174.229 174.700 0.011 0.000 1.093 260 T CA -0.763 61.327 62.100 -0.016 0.000 1.002 260 T CB 1.882 70.718 68.868 -0.053 0.000 1.127 260 T HN 0.640 nan 8.240 nan 0.000 0.488 261 S N 0.348 116.034 115.700 -0.024 0.000 2.806 261 S HA 0.456 4.925 4.470 -0.002 0.000 0.306 261 S C 0.678 175.264 174.600 -0.023 0.000 1.167 261 S CA -0.598 57.605 58.200 0.005 0.000 0.847 261 S CB 1.323 64.553 63.200 0.050 0.000 1.216 261 S HN 0.947 nan 8.310 nan 0.000 0.532 262 E N 0.378 120.574 120.200 -0.008 0.000 2.511 262 E HA 0.013 4.362 4.350 -0.002 0.000 0.196 262 E C 0.461 177.054 176.600 -0.012 0.000 1.066 262 E CA 0.429 56.821 56.400 -0.013 0.000 0.871 262 E CB -0.405 29.292 29.700 -0.005 0.000 0.863 262 E HN 0.476 nan 8.360 nan 0.000 0.520 263 N N 0.667 119.365 118.700 -0.004 0.000 2.454 263 N HA 0.123 4.862 4.740 -0.002 0.000 0.177 263 N C 0.544 176.032 175.510 -0.037 0.000 1.049 263 N CA 1.018 54.073 53.050 0.009 0.000 0.887 263 N CB 1.293 39.816 38.487 0.061 0.000 1.095 263 N HN 0.238 nan 8.380 nan 0.000 0.446 264 G N -0.164 108.550 108.800 -0.142 0.000 2.660 264 G HA2 0.462 4.421 3.960 -0.002 0.000 0.290 264 G HA3 0.462 4.421 3.960 -0.002 0.000 0.290 264 G C -1.743 172.745 174.900 -0.686 0.000 1.432 264 G CA -0.511 44.355 45.100 -0.389 0.000 0.807 264 G HN -0.017 nan 8.290 nan 0.000 0.485 265 K N 0.401 120.345 120.400 -0.760 0.000 2.545 265 K HA 0.562 4.881 4.320 -0.002 0.000 0.252 265 K C -1.677 174.562 176.600 -0.601 0.000 0.948 265 K CA -0.731 55.213 56.287 -0.572 0.000 0.827 265 K CB 1.252 33.620 32.500 -0.220 0.000 1.128 265 K HN 0.458 nan 8.250 nan 0.000 0.429 266 Y N 1.758 122.102 120.300 0.072 0.000 2.331 266 Y HA 0.301 4.850 4.550 -0.001 0.000 0.338 266 Y C 0.553 176.648 175.900 0.325 0.000 0.992 266 Y CA -0.771 57.364 58.100 0.059 0.000 1.121 266 Y CB 1.861 40.236 38.460 -0.141 0.000 1.184 266 Y HN 0.538 nan 8.280 nan 0.000 0.469 267 T N 0.453 115.312 114.554 0.509 0.000 2.932 267 T HA 0.744 5.093 4.350 -0.002 0.000 0.289 267 T C -1.317 173.676 174.700 0.488 0.000 1.039 267 T CA -0.872 61.499 62.100 0.452 0.000 1.024 267 T CB 1.837 70.879 68.868 0.290 0.000 1.090 267 T HN 0.392 nan 8.240 nan 0.000 0.496 268 L N 2.021 123.561 121.223 0.529 0.000 2.485 268 L HA 0.523 4.862 4.340 -0.002 0.000 0.260 268 L C -0.524 176.743 176.870 0.662 0.000 0.998 268 L CA -0.391 54.782 54.840 0.553 0.000 0.883 268 L CB 1.147 43.597 42.059 0.650 0.000 1.196 268 L HN 0.757 nan 8.230 nan 0.000 0.443 269 E N 4.170 124.696 120.200 0.545 0.000 2.391 269 E HA 0.246 4.596 4.350 -0.002 0.000 0.255 269 E C -1.713 174.963 176.600 0.127 0.000 1.187 269 E CA -1.301 55.315 56.400 0.360 0.000 0.941 269 E CB 0.155 30.024 29.700 0.282 0.000 1.010 269 E HN 0.304 nan 8.360 nan 0.000 0.458 270 P HA -0.206 nan 4.420 nan 0.000 0.216 270 P C 0.732 177.691 177.300 -0.569 0.000 1.150 270 P CA 1.499 64.145 63.100 -0.757 0.000 0.837 270 P CB 0.076 31.571 31.700 -0.342 0.000 0.786 271 E N -1.420 118.569 120.200 -0.353 0.000 2.333 271 E HA -0.211 4.138 4.350 -0.002 0.000 0.198 271 E C 1.051 177.391 176.600 -0.433 0.000 1.007 271 E CA 1.148 57.311 56.400 -0.396 0.000 0.845 271 E CB -0.952 28.462 29.700 -0.478 0.000 0.766 271 E HN 0.363 nan 8.360 nan 0.000 0.507 272 Y N -0.334 119.912 120.300 -0.090 0.000 2.503 272 Y HA 0.033 4.582 4.550 -0.002 0.000 0.278 272 Y C 1.362 177.317 175.900 0.093 0.000 1.111 272 Y CA 0.525 58.631 58.100 0.009 0.000 1.270 272 Y CB 0.248 38.746 38.460 0.064 0.000 1.063 272 Y HN 0.255 nan 8.280 nan 0.000 0.548 273 Y N -2.442 117.980 120.300 0.205 0.000 2.500 273 Y HA 0.493 5.042 4.550 -0.002 0.000 0.246 273 Y C -0.375 175.580 175.900 0.092 0.000 1.146 273 Y CA -0.635 57.556 58.100 0.152 0.000 1.230 273 Y CB -0.148 38.427 38.460 0.190 0.000 1.214 273 Y HN -0.217 nan 8.280 nan 0.000 0.526 274 L N 2.850 124.066 121.223 -0.011 0.000 2.264 274 L HA 0.388 4.727 4.340 -0.002 0.000 0.289 274 L C -0.368 176.503 176.870 0.002 0.000 1.044 274 L CA -0.606 54.235 54.840 0.001 0.000 0.807 274 L CB 1.516 43.517 42.059 -0.097 0.000 1.192 274 L HN 0.258 nan 8.230 nan 0.000 0.425 275 Q N 2.438 122.242 119.800 0.006 0.000 2.180 275 Q HA 0.463 4.802 4.340 -0.002 0.000 0.241 275 Q C -0.138 175.915 176.000 0.089 0.000 0.970 275 Q CA 0.132 55.949 55.803 0.022 0.000 0.919 275 Q CB 1.034 29.781 28.738 0.015 0.000 1.222 275 Q HN 0.577 nan 8.270 nan 0.000 0.482 276 H N -0.103 118.944 119.070 -0.038 0.000 2.384 276 H HA -0.193 4.363 4.556 -0.001 0.000 0.090 276 H C -0.612 174.697 175.328 -0.032 0.000 0.633 276 H CA 0.015 56.047 56.048 -0.028 0.000 1.759 276 H CB -0.899 28.864 29.762 0.002 0.000 2.048 276 H HN 0.600 nan 8.280 nan 0.000 0.937 277 I N 2.110 122.777 120.570 0.163 0.000 7.690 277 I HA -0.197 3.972 4.170 -0.002 0.000 0.126 277 I C -0.440 175.694 176.117 0.029 0.000 1.844 277 I CA 1.024 62.361 61.300 0.062 0.000 2.037 277 I CB -0.374 37.639 38.000 0.021 0.000 3.696 277 I HN 0.740 nan 8.210 nan 0.000 0.169 278 E N 1.488 121.705 120.200 0.029 0.000 2.468 278 E HA -0.199 4.150 4.350 -0.002 0.000 0.264 278 E C -0.082 176.509 176.600 -0.015 0.000 1.069 278 E CA 1.226 57.631 56.400 0.008 0.000 0.768 278 E CB -1.354 28.344 29.700 -0.002 0.000 1.332 278 E HN 0.852 nan 8.360 nan 0.000 0.398 279 D N -0.227 120.167 120.400 -0.010 0.000 2.252 279 D HA 0.219 4.858 4.640 -0.002 0.000 0.289 279 D C -0.039 176.236 176.300 -0.043 0.000 1.161 279 D CA -0.026 53.921 54.000 -0.089 0.000 1.060 279 D CB 0.569 41.240 40.800 -0.214 0.000 1.143 279 D HN 0.030 nan 8.370 nan 0.000 0.519 280 V N 0.241 120.130 119.914 -0.041 0.000 2.493 280 V HA 0.379 4.498 4.120 -0.002 0.000 0.292 280 V C 1.225 177.331 176.094 0.021 0.000 1.016 280 V CA 1.411 63.709 62.300 -0.004 0.000 1.097 280 V CB -0.205 31.626 31.823 0.014 0.000 0.947 280 V HN 0.776 nan 8.190 nan 0.000 0.479 281 G N 6.944 115.751 108.800 0.013 0.000 3.274 281 G HA2 -0.291 3.669 3.960 -0.002 0.000 0.313 281 G HA3 -0.291 3.669 3.960 -0.002 0.000 0.313 281 G C -1.151 173.761 174.900 0.020 0.000 1.295 281 G CA 0.406 45.517 45.100 0.018 0.000 1.004 281 G HN 0.798 nan 8.290 nan 0.000 0.614 282 P HA 0.496 nan 4.420 nan 0.000 0.207 282 P C 0.703 178.023 177.300 0.033 0.000 1.109 282 P CA 1.488 64.605 63.100 0.028 0.000 0.736 282 P CB -0.088 31.630 31.700 0.031 0.000 0.912 283 G N 0.056 108.884 108.800 0.046 0.000 4.566 283 G HA2 0.476 4.435 3.960 -0.002 0.000 0.307 283 G HA3 0.476 4.435 3.960 -0.002 0.000 0.307 283 G C -1.196 173.757 174.900 0.088 0.000 1.383 283 G CA -0.030 45.104 45.100 0.057 0.000 0.910 283 G HN 0.168 nan 8.290 nan 0.000 0.538 284 L N 0.883 122.185 121.223 0.131 0.000 2.371 284 L HA 0.780 5.119 4.340 -0.002 0.000 0.272 284 L C -0.307 176.750 176.870 0.311 0.000 1.124 284 L CA -0.288 54.663 54.840 0.184 0.000 0.816 284 L CB 1.194 43.373 42.059 0.200 0.000 1.129 284 L HN 0.270 nan 8.230 nan 0.000 0.448 285 c N 5.203 123.865 118.600 0.103 0.000 2.802 285 c HA 0.726 5.295 4.570 -0.002 0.000 0.307 285 c C -0.081 173.784 174.090 -0.374 0.000 1.222 285 c CA -0.926 55.330 56.329 -0.121 0.000 1.580 285 c CB 1.694 44.194 42.510 -0.016 0.000 2.119 285 c HN 0.930 nan 8.230 nan 0.000 0.479 286 M N 2.158 121.347 119.600 -0.684 0.000 2.508 286 M HA 0.806 5.285 4.480 -0.002 0.000 0.327 286 M C -1.601 174.657 176.300 -0.069 0.000 1.160 286 M CA -0.387 54.716 55.300 -0.329 0.000 0.980 286 M CB 0.927 33.298 32.600 -0.383 0.000 1.693 286 M HN 0.291 nan 8.290 nan 0.000 0.452 287 L N 2.925 124.207 121.223 0.099 0.000 2.290 287 L HA 0.299 4.638 4.340 -0.002 0.000 0.284 287 L C 0.435 177.396 176.870 0.153 0.000 1.078 287 L CA 0.205 55.176 54.840 0.219 0.000 0.815 287 L CB 0.472 42.686 42.059 0.258 0.000 1.162 287 L HN 0.754 nan 8.230 nan 0.000 0.435 288 N N 4.653 123.450 118.700 0.162 0.000 3.243 288 N HA 0.265 5.004 4.740 -0.002 0.000 0.310 288 N C -1.021 174.525 175.510 0.059 0.000 1.313 288 N CA 0.244 53.346 53.050 0.086 0.000 1.204 288 N CB -0.439 38.101 38.487 0.088 0.000 1.483 288 N HN 0.461 nan 8.380 nan 0.000 0.553 289 I N 1.297 121.900 120.570 0.056 0.000 2.722 289 I HA 0.450 4.619 4.170 -0.002 0.000 0.295 289 I C -0.363 175.802 176.117 0.081 0.000 1.161 289 I CA -1.042 60.257 61.300 -0.001 0.000 1.032 289 I CB 2.154 40.106 38.000 -0.080 0.000 1.244 289 I HN 0.028 nan 8.210 nan 0.000 0.421 290 I N 0.655 121.259 120.570 0.057 0.000 2.994 290 I HA 0.851 5.020 4.170 -0.002 0.000 0.306 290 I C -0.330 175.831 176.117 0.073 0.000 1.195 290 I CA -0.780 60.607 61.300 0.144 0.000 1.001 290 I CB 2.218 40.291 38.000 0.121 0.000 1.244 290 I HN 0.539 nan 8.210 nan 0.000 0.437 291 G N 3.227 112.099 108.800 0.120 0.000 2.395 291 G HA2 0.640 4.599 3.960 -0.002 0.000 0.283 291 G HA3 0.640 4.599 3.960 -0.002 0.000 0.283 291 G C -1.385 173.541 174.900 0.043 0.000 1.178 291 G CA -0.428 44.707 45.100 0.058 0.000 0.837 291 G HN 0.689 nan 8.290 nan 0.000 0.518 292 L N 1.228 122.462 121.223 0.019 0.000 2.611 292 L HA 0.461 4.800 4.340 -0.002 0.000 0.260 292 L C -1.905 175.006 176.870 0.069 0.000 0.924 292 L CA -0.733 54.123 54.840 0.028 0.000 0.901 292 L CB 2.508 44.603 42.059 0.059 0.000 1.369 292 L HN 0.415 nan 8.230 nan 0.000 0.415 293 D N 4.295 124.703 120.400 0.013 0.000 2.278 293 D HA 0.515 5.154 4.640 -0.002 0.000 0.245 293 D C -0.768 175.534 176.300 0.003 0.000 1.052 293 D CA 0.337 54.376 54.000 0.065 0.000 0.834 293 D CB 1.467 42.280 40.800 0.022 0.000 1.194 293 D HN 0.262 nan 8.370 nan 0.000 0.481 294 F N 0.887 120.798 119.950 -0.064 0.000 2.572 294 F HA 0.310 4.836 4.527 -0.002 0.000 0.342 294 F C -1.000 174.780 175.800 -0.033 0.000 1.064 294 F CA -1.889 56.079 58.000 -0.052 0.000 1.008 294 F CB 0.870 39.827 39.000 -0.072 0.000 1.303 294 F HN 0.164 nan 8.300 nan 0.000 0.492 295 P HA -0.115 nan 4.420 nan 0.000 0.216 295 P C -0.559 176.795 177.300 0.090 0.000 1.150 295 P CA 1.151 64.306 63.100 0.092 0.000 0.837 295 P CB -0.021 31.726 31.700 0.078 0.000 0.786 296 V N -6.202 113.776 119.914 0.108 0.000 2.680 296 V HA 0.580 4.700 4.120 -0.002 0.000 0.309 296 V C -2.910 173.216 176.094 0.053 0.000 1.052 296 V CA -3.339 59.002 62.300 0.067 0.000 0.908 296 V CB 1.480 33.332 31.823 0.048 0.000 1.001 296 V HN -0.247 nan 8.190 nan 0.000 0.431 297 P HA 0.176 nan 4.420 nan 0.000 0.255 297 P C -0.322 176.935 177.300 -0.071 0.000 1.161 297 P CA 1.032 64.130 63.100 -0.003 0.000 0.768 297 P CB 0.065 31.793 31.700 0.046 0.000 0.746 298 T N 3.655 118.076 114.554 -0.222 0.000 2.909 298 T HA 0.567 4.916 4.350 -0.002 0.000 0.299 298 T C -0.784 173.646 174.700 -0.450 0.000 1.073 298 T CA -0.263 61.604 62.100 -0.388 0.000 0.999 298 T CB 0.815 69.074 68.868 -1.015 0.000 1.098 298 T HN -0.006 nan 8.240 nan 0.000 0.477 299 F N 1.546 121.273 119.950 -0.372 0.000 2.495 299 F HA 0.608 5.134 4.527 -0.002 0.000 0.327 299 F C 0.073 175.641 175.800 -0.387 0.000 1.103 299 F CA -1.021 56.787 58.000 -0.320 0.000 0.949 299 F CB 1.315 40.153 39.000 -0.270 0.000 1.142 299 F HN 0.303 nan 8.300 nan 0.000 0.457 300 I N 4.863 125.334 120.570 -0.165 0.000 2.328 300 I HA 0.179 4.348 4.170 -0.002 0.000 0.287 300 I C -0.943 175.055 176.117 -0.199 0.000 1.012 300 I CA -0.767 60.425 61.300 -0.179 0.000 1.195 300 I CB 1.064 39.014 38.000 -0.083 0.000 1.350 300 I HN 0.262 nan 8.210 nan 0.000 0.464 301 L N 7.131 128.163 121.223 -0.318 0.000 2.375 301 L HA 0.368 4.707 4.340 -0.002 0.000 0.276 301 L C 0.871 177.640 176.870 -0.168 0.000 1.162 301 L CA 0.246 54.827 54.840 -0.431 0.000 0.991 301 L CB -0.153 41.313 42.059 -0.988 0.000 1.315 301 L HN 0.621 nan 8.230 nan 0.000 0.431 302 G N 1.112 109.874 108.800 -0.062 0.000 2.531 302 G HA2 0.157 4.116 3.960 -0.002 0.000 0.253 302 G HA3 0.157 4.116 3.960 -0.002 0.000 0.253 302 G C 0.604 175.539 174.900 0.057 0.000 1.439 302 G CA -0.288 44.810 45.100 -0.002 0.000 1.056 302 G HN 0.502 nan 8.290 nan 0.000 0.555 303 D N 0.411 120.841 120.400 0.049 0.000 2.158 303 D HA -0.100 4.539 4.640 -0.002 0.000 0.197 303 D C -0.107 176.241 176.300 0.080 0.000 0.995 303 D CA 1.394 55.435 54.000 0.069 0.000 0.846 303 D CB -1.183 39.666 40.800 0.082 0.000 0.941 303 D HN 0.127 nan 8.370 nan 0.000 0.456 304 P HA -0.117 nan 4.420 nan 0.000 0.218 304 P C 1.430 178.818 177.300 0.146 0.000 1.148 304 P CA 0.699 63.876 63.100 0.129 0.000 0.822 304 P CB -0.119 31.674 31.700 0.154 0.000 0.784 305 F N -0.458 119.497 119.950 0.008 0.000 2.128 305 F HA -0.059 4.467 4.527 -0.002 0.000 0.295 305 F C 2.118 177.935 175.800 0.029 0.000 1.100 305 F CA 1.437 59.450 58.000 0.022 0.000 1.260 305 F CB -0.497 38.475 39.000 -0.048 0.000 1.009 305 F HN -0.270 nan 8.300 nan 0.000 0.476 306 M N -0.337 119.359 119.600 0.159 0.000 2.296 306 M HA -0.140 4.339 4.480 -0.002 0.000 0.265 306 M C 2.159 178.414 176.300 -0.075 0.000 1.064 306 M CA 1.288 56.616 55.300 0.047 0.000 1.109 306 M CB -0.362 32.268 32.600 0.051 0.000 1.396 306 M HN 0.064 nan 8.290 nan 0.000 0.430 307 R N 0.210 120.661 120.500 -0.082 0.000 2.092 307 R HA -0.120 4.219 4.340 -0.002 0.000 0.231 307 R C 2.245 178.455 176.300 -0.149 0.000 1.119 307 R CA 1.214 57.250 56.100 -0.106 0.000 0.970 307 R CB -0.107 30.171 30.300 -0.037 0.000 0.864 307 R HN 0.319 nan 8.270 nan 0.000 0.440 308 K N -0.370 119.846 120.400 -0.307 0.000 2.044 308 K HA -0.058 4.262 4.320 -0.002 0.000 0.204 308 K C -0.219 175.979 176.600 -0.670 0.000 1.049 308 K CA 0.956 56.862 56.287 -0.636 0.000 0.945 308 K CB 0.184 31.930 32.500 -1.257 0.000 0.724 308 K HN 0.009 nan 8.250 nan 0.000 0.440 309 Y N 0.275 120.335 120.300 -0.401 0.000 2.328 309 Y HA 0.199 4.748 4.550 -0.001 0.000 0.337 309 Y C -0.255 175.587 175.900 -0.096 0.000 1.008 309 Y CA -1.375 56.537 58.100 -0.313 0.000 1.129 309 Y CB 0.880 38.935 38.460 -0.674 0.000 1.185 309 Y HN -0.027 nan 8.280 nan 0.000 0.476 310 F N 4.298 124.289 119.950 0.068 0.000 2.518 310 F HA 0.338 4.864 4.527 -0.002 0.000 0.359 310 F C 0.219 175.994 175.800 -0.043 0.000 1.118 310 F CA -0.047 58.005 58.000 0.087 0.000 1.287 310 F CB 0.604 39.717 39.000 0.188 0.000 1.132 310 F HN 0.507 nan 8.300 nan 0.000 0.587 311 T N 3.440 117.577 114.554 -0.695 0.000 2.900 311 T HA 0.694 5.043 4.350 -0.002 0.000 0.295 311 T C -1.078 173.004 174.700 -1.030 0.000 1.044 311 T CA -0.921 60.733 62.100 -0.745 0.000 0.995 311 T CB 1.560 70.180 68.868 -0.414 0.000 1.072 311 T HN 0.445 nan 8.240 nan 0.000 0.473 312 V N 2.511 121.771 119.914 -1.090 0.000 2.540 312 V HA 0.564 4.683 4.120 -0.002 0.000 0.302 312 V C -1.220 174.186 176.094 -1.148 0.000 1.035 312 V CA -0.896 60.880 62.300 -0.873 0.000 0.873 312 V CB 1.244 32.719 31.823 -0.580 0.000 0.992 312 V HN 0.914 nan 8.190 nan 0.000 0.428 313 F N 2.682 122.020 119.950 -1.019 0.000 2.382 313 F HA 0.468 4.995 4.527 -0.001 0.000 0.361 313 F C 0.108 175.298 175.800 -1.016 0.000 1.109 313 F CA -0.496 56.549 58.000 -1.592 0.000 1.031 313 F CB 1.394 38.598 39.000 -2.994 0.000 1.234 313 F HN 0.387 nan 8.300 nan 0.000 0.445 314 D N 3.066 123.315 120.400 -0.252 0.000 2.441 314 D HA 0.160 4.799 4.640 -0.002 0.000 0.231 314 D C 0.237 176.725 176.300 0.313 0.000 1.073 314 D CA -0.278 53.768 54.000 0.077 0.000 0.850 314 D CB 0.710 41.596 40.800 0.143 0.000 1.062 314 D HN 0.454 nan 8.370 nan 0.000 0.524 315 Y N 1.554 121.996 120.300 0.237 0.000 2.286 315 Y HA -0.091 4.458 4.550 -0.002 0.000 0.293 315 Y C 1.981 177.891 175.900 0.018 0.000 1.124 315 Y CA 0.558 58.663 58.100 0.009 0.000 1.178 315 Y CB 0.319 38.619 38.460 -0.268 0.000 1.010 315 Y HN 0.366 nan 8.280 nan 0.000 0.536 316 D N -0.001 120.548 120.400 0.249 0.000 2.117 316 D HA -0.157 4.482 4.640 -0.002 0.000 0.197 316 D C 0.891 177.369 176.300 0.297 0.000 0.987 316 D CA 1.462 55.591 54.000 0.215 0.000 0.829 316 D CB -0.433 40.459 40.800 0.153 0.000 0.961 316 D HN 0.486 nan 8.370 nan 0.000 0.460 317 N N -0.524 118.337 118.700 0.268 0.000 2.236 317 N HA 0.010 4.749 4.740 -0.002 0.000 0.196 317 N C -0.666 175.078 175.510 0.391 0.000 1.114 317 N CA -0.105 53.106 53.050 0.269 0.000 0.859 317 N CB 0.188 38.724 38.487 0.081 0.000 0.982 317 N HN 0.192 nan 8.380 nan 0.000 0.493 318 H N 0.080 119.333 119.070 0.303 0.000 2.592 318 H HA -0.152 4.403 4.556 -0.001 0.000 0.323 318 H C -0.532 174.921 175.328 0.208 0.000 1.117 318 H CA 0.809 57.028 56.048 0.285 0.000 1.120 318 H CB -1.717 28.085 29.762 0.066 0.000 1.561 318 H HN 0.435 nan 8.280 nan 0.000 0.409 319 S N -1.437 114.496 115.700 0.389 0.000 2.625 319 S HA 0.694 5.163 4.470 -0.002 0.000 0.271 319 S C -0.594 174.142 174.600 0.227 0.000 1.161 319 S CA -0.823 57.548 58.200 0.286 0.000 0.820 319 S CB 3.233 66.598 63.200 0.274 0.000 1.137 319 S HN 0.095 nan 8.310 nan 0.000 0.470 320 V N 1.075 121.007 119.914 0.029 0.000 2.487 320 V HA 0.779 4.898 4.120 -0.002 0.000 0.298 320 V C 0.707 176.533 176.094 -0.448 0.000 1.028 320 V CA -0.055 62.042 62.300 -0.338 0.000 0.860 320 V CB 1.406 33.011 31.823 -0.364 0.000 0.991 320 V HN 1.223 nan 8.190 nan 0.000 0.427 321 G N 4.695 113.045 108.800 -0.751 0.000 2.371 321 G HA2 0.776 4.735 3.960 -0.002 0.000 0.326 321 G HA3 0.776 4.735 3.960 -0.002 0.000 0.326 321 G C -0.906 173.523 174.900 -0.786 0.000 1.127 321 G CA -0.481 43.962 45.100 -1.094 0.000 0.885 321 G HN 0.604 nan 8.290 nan 0.000 0.477 322 I N 0.959 121.155 120.570 -0.624 0.000 2.498 322 I HA 0.668 4.837 4.170 -0.002 0.000 0.290 322 I C 0.046 176.014 176.117 -0.248 0.000 1.032 322 I CA -0.860 60.142 61.300 -0.496 0.000 1.073 322 I CB 2.244 39.766 38.000 -0.796 0.000 1.251 322 I HN 0.638 nan 8.210 nan 0.000 0.426 323 A N 5.837 128.625 122.820 -0.053 0.000 2.587 323 A HA 0.617 4.936 4.320 -0.002 0.000 0.293 323 A C -1.190 176.610 177.584 0.361 0.000 1.087 323 A CA -0.597 51.522 52.037 0.137 0.000 0.692 323 A CB 1.926 20.900 19.000 -0.043 0.000 1.291 323 A HN 0.699 nan 8.150 nan 0.000 0.407 324 L N 1.972 123.410 121.223 0.358 0.000 2.462 324 L HA 0.401 4.740 4.340 -0.002 0.000 0.272 324 L C 0.828 177.837 176.870 0.232 0.000 1.166 324 L CA -0.070 54.903 54.840 0.221 0.000 0.880 324 L CB 0.742 42.894 42.059 0.155 0.000 1.142 324 L HN 0.942 nan 8.230 nan 0.000 0.473 325 A N 6.655 129.576 122.820 0.168 0.000 2.425 325 A HA 0.195 4.514 4.320 -0.002 0.000 0.249 325 A C 0.151 177.876 177.584 0.235 0.000 1.084 325 A CA -0.388 51.828 52.037 0.298 0.000 0.781 325 A CB 0.213 19.380 19.000 0.279 0.000 1.019 325 A HN 0.752 nan 8.150 nan 0.000 0.490 326 K N 1.637 122.188 120.400 0.252 0.000 2.412 326 K HA 0.022 4.341 4.320 -0.002 0.000 0.281 326 K C 0.532 177.244 176.600 0.186 0.000 1.027 326 K CA 0.023 56.388 56.287 0.130 0.000 0.989 326 K CB 0.768 33.260 32.500 -0.014 0.000 0.935 326 K HN 0.647 nan 8.250 nan 0.000 0.475 327 K N 1.176 121.653 120.400 0.128 0.000 2.152 327 K HA -0.115 4.204 4.320 -0.002 0.000 0.206 327 K C 0.749 177.450 176.600 0.168 0.000 1.048 327 K CA 1.189 57.575 56.287 0.166 0.000 0.933 327 K CB 0.004 32.572 32.500 0.114 0.000 0.721 327 K HN 0.402 nan 8.250 nan 0.000 0.447 328 N N -0.798 117.931 118.700 0.048 0.000 2.405 328 N HA 0.270 5.009 4.740 -0.002 0.000 0.274 328 N C -1.170 174.297 175.510 -0.072 0.000 1.170 328 N CA -0.498 52.547 53.050 -0.009 0.000 0.848 328 N CB 1.372 39.910 38.487 0.086 0.000 1.629 328 N HN -0.143 nan 8.380 nan 0.000 0.481 329 L N 0.000 121.178 121.223 -0.075 0.000 2.949 329 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 329 L CA 0.000 54.805 54.840 -0.058 0.000 0.813 329 L CB 0.000 42.091 42.059 0.054 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502