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 2pml_1_X DATA FIRST_RESID -4 DATA SEQUENCE GPLGSMKDIL SNYSNLIYLN KYVKEKDKYI NDYRIIRTLN QGKFNKIILC DATA SEQUENCE EKDNKFYALK KYEKSLLEKK RDFTKSNNDK ISIKSKYDDF KNELQIITDI DATA SEQUENCE KNEYCLTCEG IITNYDEVYI IYEYMENDSI LKFDEYFFVL DKNYTCFIPI DATA SEQUENCE QVIKCIIKSV LNSFSYIHNE KNICHRDVKP SNILMDKNGR VKLSDFGESE DATA SEQUENCE YMVDKKIKGS RGTYEFMPPE FFSNESSYNG AKVDIWSLGI CLYVMFYNVV DATA SEQUENCE PFSLKISLVE LFNNIRTKNI EYPLDRNHFL YPLTXXXXXX XXNFLSNEDI DATA SEQUENCE DFLKLFLRKN PAERITSEDA LKHEWLADTN IEDLREFSKE LYKKRKKL 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 4.003 3.960 0.071 0.000 0.244 -4 G C 0.000 174.866 174.900 -0.057 0.000 0.946 -4 G CA 0.000 45.067 45.100 -0.055 0.000 0.502 -3 P HA 0.574 nan 4.420 nan 0.000 0.262 -3 P C -0.018 177.238 177.300 -0.074 0.000 1.620 -3 P CA -0.284 62.777 63.100 -0.064 0.000 1.089 -3 P CB 0.704 32.372 31.700 -0.053 0.000 1.601 -2 L N 1.257 122.425 121.223 -0.091 0.000 2.473 -2 L HA 0.275 4.658 4.340 0.071 0.000 0.265 -2 L C 1.757 178.569 176.870 -0.097 0.000 1.243 -2 L CA 0.031 54.811 54.840 -0.100 0.000 0.822 -2 L CB -0.064 41.921 42.059 -0.123 0.000 1.101 -2 L HN 0.429 nan 8.230 nan 0.000 0.507 -1 G N -0.085 108.662 108.800 -0.088 0.000 2.624 -1 G HA2 0.275 4.278 3.960 0.071 0.000 0.217 -1 G HA3 0.275 4.278 3.960 0.071 0.000 0.217 -1 G C -0.018 174.840 174.900 -0.071 0.000 1.506 -1 G CA 0.125 45.182 45.100 -0.071 0.000 1.072 -1 G HN 0.695 nan 8.290 nan 0.000 0.568 0 S N -1.308 114.361 115.700 -0.052 0.000 2.645 0 S HA 0.206 4.719 4.470 0.071 0.000 0.266 0 S C 1.626 176.209 174.600 -0.030 0.000 1.258 0 S CA 0.008 58.195 58.200 -0.022 0.000 0.990 0 S CB 1.148 64.326 63.200 -0.038 0.000 0.967 0 S HN 0.519 nan 8.310 nan 0.000 0.556 1 M N 0.998 120.629 119.600 0.052 0.000 2.080 1 M HA -0.151 4.371 4.480 0.071 0.000 0.260 1 M C 2.385 178.712 176.300 0.045 0.000 1.068 1 M CA 1.991 57.348 55.300 0.094 0.000 1.109 1 M CB -0.482 32.299 32.600 0.302 0.000 1.342 1 M HN 0.954 nan 8.290 nan 0.000 0.405 2 K N 0.247 120.565 120.400 -0.136 0.000 2.034 2 K HA -0.268 4.094 4.320 0.071 0.000 0.214 2 K C 1.286 177.844 176.600 -0.070 0.000 1.051 2 K CA 2.471 58.612 56.287 -0.244 0.000 0.931 2 K CB -0.433 31.696 32.500 -0.619 0.000 0.715 2 K HN 0.391 nan 8.250 nan 0.000 0.446 3 D N 1.184 121.533 120.400 -0.085 0.000 2.103 3 D HA -0.198 4.485 4.640 0.071 0.000 0.190 3 D C 2.079 178.359 176.300 -0.034 0.000 0.997 3 D CA 1.366 55.334 54.000 -0.054 0.000 0.833 3 D CB -0.414 40.350 40.800 -0.060 0.000 0.961 3 D HN 0.232 nan 8.370 nan 0.000 0.447 4 I N 0.625 121.166 120.570 -0.049 0.000 2.185 4 I HA -0.254 3.958 4.170 0.071 0.000 0.246 4 I C 2.423 178.526 176.117 -0.024 0.000 1.088 4 I CA 1.189 62.452 61.300 -0.061 0.000 1.347 4 I CB -1.044 36.887 38.000 -0.114 0.000 1.041 4 I HN 0.089 nan 8.210 nan 0.000 0.415 5 L N -0.607 120.626 121.223 0.017 0.000 2.509 5 L HA 0.025 4.407 4.340 0.071 0.000 0.222 5 L C 2.477 179.416 176.870 0.114 0.000 1.123 5 L CA 0.118 55.001 54.840 0.072 0.000 0.856 5 L CB -0.373 41.749 42.059 0.105 0.000 0.985 5 L HN 0.089 nan 8.230 nan 0.000 0.456 6 S N 0.583 116.327 115.700 0.074 0.000 2.392 6 S HA -0.168 4.344 4.470 0.071 0.000 0.232 6 S C 1.384 176.024 174.600 0.067 0.000 1.041 6 S CA 1.368 59.607 58.200 0.065 0.000 1.026 6 S CB -0.206 63.011 63.200 0.028 0.000 0.845 6 S HN 0.497 nan 8.310 nan 0.000 0.465 7 N N 0.055 118.797 118.700 0.070 0.000 2.320 7 N HA 0.105 4.887 4.740 0.071 0.000 0.237 7 N C -0.841 174.739 175.510 0.118 0.000 1.129 7 N CA -0.012 53.079 53.050 0.068 0.000 0.854 7 N CB 0.319 38.830 38.487 0.041 0.000 1.083 7 N HN 0.374 nan 8.380 nan 0.000 0.504 8 Y N 1.938 122.242 120.300 0.006 0.000 2.327 8 Y HA 0.106 4.681 4.550 0.043 0.000 0.336 8 Y C 1.413 177.320 175.900 0.011 0.000 1.035 8 Y CA -0.836 57.269 58.100 0.007 0.000 1.165 8 Y CB 0.968 39.429 38.460 0.002 0.000 1.181 8 Y HN -0.027 nan 8.280 nan 0.000 0.494 9 S N 3.246 118.643 115.700 -0.505 0.000 2.597 9 S HA 0.116 4.629 4.470 0.071 0.000 0.224 9 S C 0.201 174.567 174.600 -0.390 0.000 0.955 9 S CA -0.163 57.839 58.200 -0.330 0.000 0.933 9 S CB -0.447 62.623 63.200 -0.217 0.000 0.788 9 S HN 0.833 nan 8.310 nan 0.000 0.488 10 N N 0.964 119.264 118.700 -0.668 0.000 2.646 10 N HA 0.244 5.026 4.740 0.071 0.000 0.303 10 N C -1.269 174.300 175.510 0.097 0.000 1.921 10 N CA -0.139 52.761 53.050 -0.250 0.000 0.872 10 N CB 0.541 38.908 38.487 -0.201 0.000 1.327 10 N HN 0.383 nan 8.380 nan 0.000 0.492 11 L N 2.458 123.760 121.223 0.131 0.000 2.260 11 L HA 0.507 4.890 4.340 0.071 0.000 0.289 11 L C -0.539 176.337 176.870 0.009 0.000 1.057 11 L CA -0.290 54.639 54.840 0.147 0.000 0.811 11 L CB 0.772 42.894 42.059 0.104 0.000 1.184 11 L HN 0.164 nan 8.230 nan 0.000 0.429 12 I N 4.124 124.704 120.570 0.016 0.000 2.412 12 I HA 0.226 4.439 4.170 0.071 0.000 0.296 12 I C -0.743 175.365 176.117 -0.015 0.000 0.987 12 I CA -0.741 60.586 61.300 0.046 0.000 1.180 12 I CB 1.344 39.405 38.000 0.101 0.000 1.340 12 I HN 0.383 nan 8.210 nan 0.000 0.455 13 Y N 5.070 125.372 120.300 0.004 0.000 2.465 13 Y HA 0.135 4.702 4.550 0.028 0.000 0.331 13 Y C 0.314 176.216 175.900 0.004 0.000 1.102 13 Y CA -0.458 57.632 58.100 -0.017 0.000 1.358 13 Y CB 0.508 38.964 38.460 -0.007 0.000 1.213 13 Y HN 0.386 nan 8.280 nan 0.000 0.525 14 L N 4.506 125.803 121.223 0.122 0.000 2.499 14 L HA 0.047 4.429 4.340 0.071 0.000 0.273 14 L C -0.377 176.555 176.870 0.103 0.000 1.195 14 L CA 0.484 55.379 54.840 0.091 0.000 0.882 14 L CB -0.055 42.056 42.059 0.087 0.000 1.133 14 L HN 0.756 nan 8.230 nan 0.000 0.483 15 N N 2.275 121.029 118.700 0.091 0.000 2.640 15 N HA 0.355 5.137 4.740 0.071 0.000 0.262 15 N C -1.649 173.958 175.510 0.163 0.000 1.174 15 N CA -0.760 52.373 53.050 0.138 0.000 0.791 15 N CB 0.589 39.170 38.487 0.156 0.000 1.279 15 N HN 0.445 nan 8.380 nan 0.000 0.535 16 K N 1.817 122.285 120.400 0.113 0.000 2.110 16 K HA 0.669 5.032 4.320 0.071 0.000 0.263 16 K C -0.945 175.754 176.600 0.165 0.000 0.975 16 K CA -0.612 55.695 56.287 0.034 0.000 0.895 16 K CB 0.595 33.089 32.500 -0.009 0.000 1.060 16 K HN 0.485 nan 8.250 nan 0.000 0.448 17 Y N -2.536 117.789 120.300 0.042 0.000 2.687 17 Y HA 0.513 5.100 4.550 0.061 0.000 0.338 17 Y C -1.407 174.543 175.900 0.084 0.000 1.189 17 Y CA -1.833 56.285 58.100 0.030 0.000 1.097 17 Y CB 0.573 39.018 38.460 -0.025 0.000 1.342 17 Y HN 0.414 nan 8.280 nan 0.000 0.461 18 V N 0.030 120.084 119.914 0.232 0.000 2.483 18 V HA 0.710 4.872 4.120 0.071 0.000 0.295 18 V C -0.754 175.483 176.094 0.238 0.000 1.035 18 V CA -1.190 61.231 62.300 0.201 0.000 0.896 18 V CB 1.729 33.624 31.823 0.121 0.000 0.986 18 V HN 0.806 nan 8.190 nan 0.000 0.447 19 K N 2.870 123.413 120.400 0.238 0.000 2.579 19 K HA 0.382 4.744 4.320 0.071 0.000 0.225 19 K C -0.850 175.844 176.600 0.157 0.000 0.992 19 K CA -0.389 55.983 56.287 0.142 0.000 1.018 19 K CB 0.887 33.394 32.500 0.012 0.000 1.249 19 K HN 0.868 nan 8.250 nan 0.000 0.489 20 E N 2.664 122.924 120.200 0.101 0.000 2.264 20 E HA -0.168 4.224 4.350 0.071 0.000 0.223 20 E C -0.648 176.000 176.600 0.080 0.000 1.220 20 E CA 0.245 56.692 56.400 0.078 0.000 0.692 20 E CB -0.762 28.979 29.700 0.068 0.000 1.203 20 E HN 0.644 nan 8.360 nan 0.000 0.384 21 K N -0.438 120.006 120.400 0.074 0.000 2.975 21 K HA -0.199 4.164 4.320 0.071 0.000 0.257 21 K C -0.511 176.115 176.600 0.043 0.000 1.005 21 K CA 1.453 57.772 56.287 0.053 0.000 0.738 21 K CB -1.170 31.350 32.500 0.033 0.000 1.236 21 K HN 0.393 nan 8.250 nan 0.000 0.483 22 D N 0.727 121.173 120.400 0.077 0.000 2.308 22 D HA 0.263 4.946 4.640 0.071 0.000 0.242 22 D C 0.207 176.511 176.300 0.006 0.000 1.059 22 D CA -0.489 53.507 54.000 -0.008 0.000 0.830 22 D CB 1.221 41.988 40.800 -0.055 0.000 1.161 22 D HN -0.115 nan 8.370 nan 0.000 0.494 23 K N 1.459 121.797 120.400 -0.103 0.000 2.205 23 K HA 0.318 4.681 4.320 0.071 0.000 0.279 23 K C -0.913 175.533 176.600 -0.256 0.000 1.027 23 K CA -0.372 55.861 56.287 -0.090 0.000 0.932 23 K CB 0.723 33.177 32.500 -0.077 0.000 1.032 23 K HN 0.328 nan 8.250 nan 0.000 0.466 24 Y N 2.287 122.354 120.300 -0.389 0.000 2.446 24 Y HA 0.359 4.949 4.550 0.067 0.000 0.345 24 Y C -0.014 175.597 175.900 -0.483 0.000 0.984 24 Y CA -1.094 56.697 58.100 -0.515 0.000 1.058 24 Y CB 1.358 39.236 38.460 -0.971 0.000 1.220 24 Y HN 0.276 nan 8.280 nan 0.000 0.455 25 I N 3.413 123.878 120.570 -0.175 0.000 2.388 25 I HA 0.201 4.414 4.170 0.071 0.000 0.281 25 I C -0.460 175.673 176.117 0.026 0.000 1.046 25 I CA -0.936 60.250 61.300 -0.189 0.000 1.187 25 I CB 0.132 37.880 38.000 -0.419 0.000 1.351 25 I HN 0.752 nan 8.210 nan 0.000 0.472 26 N N 5.158 123.904 118.700 0.076 0.000 2.738 26 N HA -0.212 4.571 4.740 0.071 0.000 0.249 26 N C 0.155 175.747 175.510 0.136 0.000 1.047 26 N CA 1.034 54.199 53.050 0.191 0.000 0.707 26 N CB -0.738 37.855 38.487 0.178 0.000 0.937 26 N HN 0.682 nan 8.380 nan 0.000 0.545 27 D N -4.253 116.246 120.400 0.166 0.000 2.202 27 D HA -0.238 4.445 4.640 0.071 0.000 0.165 27 D C -0.368 175.892 176.300 -0.067 0.000 1.170 27 D CA 1.367 55.394 54.000 0.044 0.000 1.110 27 D CB -1.294 39.407 40.800 -0.164 0.000 1.160 27 D HN 0.594 nan 8.370 nan 0.000 0.496 28 Y N 1.669 121.967 120.300 -0.004 0.000 2.584 28 Y HA 0.200 4.783 4.550 0.054 0.000 0.351 28 Y C 1.443 177.224 175.900 -0.198 0.000 1.030 28 Y CA -0.009 58.024 58.100 -0.112 0.000 1.332 28 Y CB 0.383 38.741 38.460 -0.170 0.000 1.148 28 Y HN -0.168 nan 8.280 nan 0.000 0.528 29 R N 4.549 124.919 120.500 -0.217 0.000 2.296 29 R HA 0.218 4.600 4.340 0.071 0.000 0.323 29 R C -0.580 175.503 176.300 -0.363 0.000 1.067 29 R CA -0.326 55.400 56.100 -0.623 0.000 0.946 29 R CB 0.170 30.101 30.300 -0.614 0.000 0.991 29 R HN 0.718 nan 8.270 nan 0.000 0.448 30 I N 6.879 127.235 120.570 -0.356 0.000 2.494 30 I HA -0.095 4.118 4.170 0.071 0.000 0.289 30 I C 1.510 177.520 176.117 -0.179 0.000 1.106 30 I CA 0.155 61.335 61.300 -0.199 0.000 1.369 30 I CB 0.567 38.475 38.000 -0.153 0.000 1.410 30 I HN 0.664 nan 8.210 nan 0.000 0.523 31 I N 6.167 126.656 120.570 -0.133 0.000 2.185 31 I HA -0.023 4.189 4.170 0.071 0.000 0.235 31 I C 1.103 177.185 176.117 -0.058 0.000 1.069 31 I CA 0.903 62.145 61.300 -0.097 0.000 1.354 31 I CB 0.024 37.978 38.000 -0.076 0.000 1.093 31 I HN 0.657 nan 8.210 nan 0.000 0.411 32 R N -0.392 120.083 120.500 -0.041 0.000 2.747 32 R HA 0.383 4.766 4.340 0.071 0.000 0.272 32 R C -0.852 175.441 176.300 -0.012 0.000 1.032 32 R CA -0.763 55.324 56.100 -0.021 0.000 0.896 32 R CB 0.965 31.261 30.300 -0.008 0.000 1.253 32 R HN 0.010 nan 8.270 nan 0.000 0.461 33 T N -0.456 114.097 114.554 -0.000 0.000 2.799 33 T HA 0.354 4.747 4.350 0.071 0.000 0.286 33 T C 0.948 175.659 174.700 0.020 0.000 0.973 33 T CA -0.945 61.161 62.100 0.010 0.000 1.035 33 T CB 0.879 69.751 68.868 0.007 0.000 0.932 33 T HN 0.562 nan 8.240 nan 0.000 0.469 34 L N 2.311 123.555 121.223 0.034 0.000 2.162 34 L HA 0.296 4.678 4.340 0.071 0.000 0.205 34 L C 1.378 178.278 176.870 0.051 0.000 1.086 34 L CA 0.443 55.317 54.840 0.057 0.000 0.778 34 L CB -0.049 42.068 42.059 0.096 0.000 0.928 34 L HN 0.735 nan 8.230 nan 0.000 0.446 35 N N -0.052 118.670 118.700 0.035 0.000 2.616 35 N HA 0.036 4.819 4.740 0.071 0.000 0.281 35 N C -1.442 174.070 175.510 0.002 0.000 1.145 35 N CA -0.316 52.748 53.050 0.024 0.000 0.919 35 N CB 1.556 40.062 38.487 0.032 0.000 1.509 35 N HN -0.144 nan 8.380 nan 0.000 0.537 36 Q N 2.812 122.608 119.800 -0.006 0.000 2.441 36 Q HA 0.440 4.822 4.340 0.071 0.000 0.234 36 Q C 0.404 176.383 176.000 -0.035 0.000 1.078 36 Q CA -0.362 55.426 55.803 -0.026 0.000 0.907 36 Q CB 0.304 29.025 28.738 -0.027 0.000 1.269 36 Q HN 0.669 nan 8.270 nan 0.000 0.502 37 G N 2.501 111.276 108.800 -0.041 0.000 2.631 37 G HA2 -0.000 4.002 3.960 0.071 0.000 0.271 37 G HA3 -0.000 4.002 3.960 0.071 0.000 0.271 37 G C 0.175 175.017 174.900 -0.097 0.000 1.302 37 G CA -0.421 44.655 45.100 -0.041 0.000 1.002 37 G HN 0.728 nan 8.290 nan 0.000 0.519 38 K N -1.152 119.163 120.400 -0.142 0.000 2.217 38 K HA 0.112 4.475 4.320 0.071 0.000 0.202 38 K C 1.351 177.553 176.600 -0.664 0.000 1.051 38 K CA 1.204 57.246 56.287 -0.408 0.000 0.952 38 K CB 0.012 32.216 32.500 -0.493 0.000 0.736 38 K HN 0.479 nan 8.250 nan 0.000 0.453 39 F N -0.449 119.478 119.950 -0.038 0.000 2.268 39 F HA 0.072 4.641 4.527 0.070 0.000 0.262 39 F C 1.698 177.426 175.800 -0.120 0.000 0.910 39 F CA -0.313 57.654 58.000 -0.055 0.000 1.142 39 F CB -0.650 38.336 39.000 -0.023 0.000 1.229 39 F HN -0.098 nan 8.300 nan 0.000 0.781 40 N N 1.862 120.583 118.700 0.035 0.000 2.063 40 N HA -0.081 4.702 4.740 0.071 0.000 0.192 40 N C -0.257 175.113 175.510 -0.233 0.000 1.071 40 N CA 1.109 54.004 53.050 -0.259 0.000 0.858 40 N CB -0.482 37.656 38.487 -0.582 0.000 1.050 40 N HN 0.259 nan 8.380 nan 0.000 0.434 41 K N -1.650 118.644 120.400 -0.176 0.000 4.626 41 K HA -0.108 4.255 4.320 0.071 0.000 0.765 41 K C -1.915 174.625 176.600 -0.100 0.000 2.276 41 K CA -0.046 56.175 56.287 -0.110 0.000 1.754 41 K CB -1.190 31.257 32.500 -0.087 0.000 3.096 41 K HN 0.309 nan 8.250 nan 0.000 0.130 42 I N 4.928 125.482 120.570 -0.027 0.000 2.441 42 I HA 0.508 4.721 4.170 0.071 0.000 0.295 42 I C -0.024 176.122 176.117 0.047 0.000 0.994 42 I CA -0.662 60.656 61.300 0.030 0.000 1.144 42 I CB 1.621 39.664 38.000 0.072 0.000 1.314 42 I HN 0.409 nan 8.210 nan 0.000 0.445 43 I N 5.975 126.588 120.570 0.072 0.000 2.433 43 I HA 0.359 4.572 4.170 0.071 0.000 0.292 43 I C -0.623 175.522 176.117 0.048 0.000 1.001 43 I CA -0.788 60.546 61.300 0.057 0.000 1.119 43 I CB 1.702 39.748 38.000 0.076 0.000 1.289 43 I HN 0.313 nan 8.210 nan 0.000 0.438 44 L N 5.762 126.984 121.223 -0.001 0.000 2.281 44 L HA 0.464 4.847 4.340 0.071 0.000 0.285 44 L C -0.822 176.015 176.870 -0.055 0.000 1.074 44 L CA 0.115 54.919 54.840 -0.060 0.000 0.817 44 L CB 0.725 42.708 42.059 -0.127 0.000 1.168 44 L HN 0.797 nan 8.230 nan 0.000 0.434 45 C N 3.440 122.727 119.300 -0.023 0.000 3.108 45 C HA 0.593 5.095 4.460 0.071 0.000 0.321 45 C C -0.268 174.672 174.990 -0.085 0.000 1.357 45 C CA -0.803 58.199 59.018 -0.026 0.000 1.562 45 C CB 2.232 30.024 27.740 0.086 0.000 2.003 45 C HN 0.738 nan 8.230 nan 0.000 0.460 46 E N 1.310 121.433 120.200 -0.128 0.000 2.292 46 E HA 0.501 4.893 4.350 0.071 0.000 0.272 46 E C -1.624 174.947 176.600 -0.048 0.000 0.881 46 E CA -0.366 55.913 56.400 -0.201 0.000 0.754 46 E CB 1.909 31.328 29.700 -0.469 0.000 1.201 46 E HN 0.698 nan 8.360 nan 0.000 0.425 47 K N 4.450 124.884 120.400 0.055 0.000 2.513 47 K HA 0.246 4.609 4.320 0.071 0.000 0.251 47 K C -0.534 176.093 176.600 0.046 0.000 0.939 47 K CA -0.302 55.931 56.287 -0.090 0.000 0.793 47 K CB 1.142 33.329 32.500 -0.522 0.000 1.241 47 K HN 0.653 nan 8.250 nan 0.000 0.431 48 D N 1.958 122.359 120.400 0.002 0.000 4.438 48 D HA -0.265 4.417 4.640 0.071 0.000 0.158 48 D C 0.076 176.409 176.300 0.055 0.000 0.686 48 D CA 1.584 55.607 54.000 0.037 0.000 1.183 48 D CB -0.608 40.228 40.800 0.060 0.000 0.623 48 D HN 0.760 nan 8.370 nan 0.000 0.521 49 N N 0.978 119.733 118.700 0.091 0.000 2.143 49 N HA 0.132 4.914 4.740 0.071 0.000 0.229 49 N C -0.214 175.401 175.510 0.174 0.000 1.294 49 N CA 0.026 53.142 53.050 0.110 0.000 0.883 49 N CB 1.252 39.804 38.487 0.108 0.000 1.148 49 N HN 0.155 nan 8.380 nan 0.000 0.511 50 K N -0.300 120.200 120.400 0.167 0.000 2.098 50 K HA 0.469 4.832 4.320 0.071 0.000 0.244 50 K C -0.823 175.814 176.600 0.061 0.000 1.014 50 K CA -0.081 56.291 56.287 0.140 0.000 0.917 50 K CB 0.801 33.332 32.500 0.053 0.000 1.072 50 K HN -0.179 nan 8.250 nan 0.000 0.477 51 F N 1.256 121.058 119.950 -0.246 0.000 2.508 51 F HA 0.437 5.008 4.527 0.073 0.000 0.325 51 F C -0.779 174.824 175.800 -0.328 0.000 1.090 51 F CA -0.483 57.447 58.000 -0.117 0.000 0.945 51 F CB 1.278 40.337 39.000 0.097 0.000 1.156 51 F HN 0.355 nan 8.300 nan 0.000 0.463 52 Y N 0.998 121.457 120.300 0.264 0.000 2.553 52 Y HA 0.685 5.285 4.550 0.083 0.000 0.347 52 Y C -0.511 175.497 175.900 0.180 0.000 1.019 52 Y CA -1.437 56.816 58.100 0.254 0.000 1.032 52 Y CB 2.107 40.695 38.460 0.213 0.000 1.284 52 Y HN 0.561 nan 8.280 nan 0.000 0.466 53 A N 2.982 126.046 122.820 0.407 0.000 2.293 53 A HA 0.713 5.075 4.320 0.071 0.000 0.312 53 A C -1.715 176.049 177.584 0.300 0.000 1.309 53 A CA -0.511 51.715 52.037 0.315 0.000 0.839 53 A CB 0.096 19.322 19.000 0.378 0.000 1.155 53 A HN 0.562 nan 8.150 nan 0.000 0.501 54 L N 2.073 123.402 121.223 0.177 0.000 2.275 54 L HA 0.421 4.803 4.340 0.071 0.000 0.288 54 L C 0.520 177.483 176.870 0.155 0.000 1.046 54 L CA 0.151 55.069 54.840 0.129 0.000 0.805 54 L CB 1.341 43.440 42.059 0.067 0.000 1.193 54 L HN 0.686 nan 8.230 nan 0.000 0.426 55 K N 3.898 124.390 120.400 0.153 0.000 2.253 55 K HA 0.277 4.639 4.320 0.071 0.000 0.277 55 K C -0.426 176.103 176.600 -0.118 0.000 1.053 55 K CA -0.583 55.727 56.287 0.039 0.000 0.892 55 K CB 0.586 33.184 32.500 0.164 0.000 1.102 55 K HN 0.465 nan 8.250 nan 0.000 0.469 56 K N 4.444 124.670 120.400 -0.291 0.000 2.234 56 K HA 0.164 4.526 4.320 0.071 0.000 0.277 56 K C -1.319 174.997 176.600 -0.474 0.000 1.038 56 K CA -0.452 55.534 56.287 -0.502 0.000 0.888 56 K CB 0.478 32.644 32.500 -0.555 0.000 1.091 56 K HN 0.393 nan 8.250 nan 0.000 0.467 57 Y N 1.490 121.567 120.300 -0.373 0.000 2.567 57 Y HA 0.314 4.905 4.550 0.068 0.000 0.333 57 Y C -0.193 175.488 175.900 -0.366 0.000 1.106 57 Y CA -0.841 57.015 58.100 -0.406 0.000 1.157 57 Y CB 1.623 39.616 38.460 -0.778 0.000 1.277 57 Y HN 0.521 nan 8.280 nan 0.000 0.490 58 E N 0.558 120.677 120.200 -0.136 0.000 2.274 58 E HA 0.276 4.669 4.350 0.071 0.000 0.269 58 E C -0.067 176.441 176.600 -0.153 0.000 0.891 58 E CA -0.994 55.329 56.400 -0.129 0.000 0.784 58 E CB 2.608 32.255 29.700 -0.088 0.000 1.225 58 E HN 0.441 nan 8.360 nan 0.000 0.412 59 K N 1.754 122.025 120.400 -0.214 0.000 2.000 59 K HA -0.233 4.130 4.320 0.071 0.000 0.218 59 K C 1.939 178.357 176.600 -0.304 0.000 1.053 59 K CA 2.624 58.646 56.287 -0.443 0.000 0.946 59 K CB -0.436 31.752 32.500 -0.520 0.000 0.723 59 K HN 0.652 nan 8.250 nan 0.000 0.446 60 S N 0.699 116.289 115.700 -0.183 0.000 2.440 60 S HA -0.176 4.336 4.470 0.071 0.000 0.238 60 S C 2.088 176.654 174.600 -0.056 0.000 1.010 60 S CA 1.266 59.403 58.200 -0.106 0.000 0.972 60 S CB -0.307 62.856 63.200 -0.061 0.000 0.774 60 S HN 0.385 nan 8.310 nan 0.000 0.501 61 L N 0.167 121.365 121.223 -0.043 0.000 2.145 61 L HA 0.216 4.598 4.340 0.071 0.000 0.201 61 L C 1.753 178.660 176.870 0.061 0.000 1.075 61 L CA 0.712 55.567 54.840 0.025 0.000 0.773 61 L CB -0.114 41.971 42.059 0.043 0.000 0.936 61 L HN 0.368 nan 8.230 nan 0.000 0.451 62 L N -1.605 119.624 121.223 0.010 0.000 2.558 62 L HA 0.103 4.486 4.340 0.071 0.000 0.225 62 L C 2.068 178.947 176.870 0.015 0.000 1.128 62 L CA 0.721 55.548 54.840 -0.020 0.000 0.868 62 L CB -1.222 40.779 42.059 -0.097 0.000 1.006 62 L HN 0.302 nan 8.230 nan 0.000 0.454 63 E N 2.186 122.389 120.200 0.005 0.000 2.285 63 E HA -0.102 4.290 4.350 0.071 0.000 0.194 63 E C 0.621 177.237 176.600 0.027 0.000 0.997 63 E CA 0.247 56.672 56.400 0.040 0.000 0.845 63 E CB -0.080 29.598 29.700 -0.036 0.000 0.782 63 E HN 0.693 nan 8.360 nan 0.000 0.491 64 K N 1.204 121.616 120.400 0.021 0.000 2.098 64 K HA 0.278 4.640 4.320 0.071 0.000 0.261 64 K C -0.480 176.152 176.600 0.053 0.000 0.987 64 K CA -0.922 55.386 56.287 0.034 0.000 0.916 64 K CB 1.238 33.761 32.500 0.039 0.000 1.039 64 K HN -0.102 nan 8.250 nan 0.000 0.455 65 K N 1.102 121.538 120.400 0.059 0.000 3.676 65 K HA -0.094 4.268 4.320 0.071 0.000 0.465 65 K C -1.760 174.843 176.600 0.006 0.000 1.172 65 K CA 0.608 56.935 56.287 0.066 0.000 1.021 65 K CB -1.245 31.311 32.500 0.094 0.000 1.655 65 K HN 0.873 nan 8.250 nan 0.000 0.419 66 R N 1.499 121.996 120.500 -0.005 0.000 2.604 66 R HA 0.612 4.994 4.340 0.071 0.000 0.287 66 R C -0.044 176.211 176.300 -0.076 0.000 0.970 66 R CA -0.997 55.067 56.100 -0.061 0.000 0.946 66 R CB 1.294 31.534 30.300 -0.100 0.000 1.127 66 R HN 0.348 nan 8.270 nan 0.000 0.473 67 D N 0.239 120.569 120.400 -0.117 0.000 2.801 67 D HA 0.366 5.048 4.640 0.071 0.000 0.277 67 D C -0.999 175.149 176.300 -0.253 0.000 1.125 67 D CA -0.357 53.612 54.000 -0.051 0.000 1.102 67 D CB 1.043 41.887 40.800 0.073 0.000 1.400 67 D HN 0.191 nan 8.370 nan 0.000 0.601 68 F N 0.980 120.944 119.950 0.023 0.000 2.366 68 F HA 0.236 4.806 4.527 0.072 0.000 0.366 68 F C 1.161 176.967 175.800 0.009 0.000 1.096 68 F CA -0.619 57.390 58.000 0.015 0.000 1.060 68 F CB 1.030 40.041 39.000 0.018 0.000 1.282 68 F HN 0.035 nan 8.300 nan 0.000 0.450 69 T N -0.166 114.450 114.554 0.103 0.000 3.051 69 T HA 0.288 4.680 4.350 0.071 0.000 0.356 69 T C 1.197 175.941 174.700 0.073 0.000 1.204 69 T CA -0.585 61.554 62.100 0.065 0.000 0.990 69 T CB 0.837 69.714 68.868 0.015 0.000 1.628 69 T HN 0.362 nan 8.240 nan 0.000 0.550 70 K N -0.051 120.368 120.400 0.031 0.000 2.822 70 K HA 0.322 4.685 4.320 0.071 0.000 0.237 70 K C 1.466 178.082 176.600 0.028 0.000 1.128 70 K CA 0.197 56.496 56.287 0.021 0.000 1.317 70 K CB -0.354 32.141 32.500 -0.008 0.000 1.759 70 K HN 0.500 nan 8.250 nan 0.000 0.520 71 S N -1.932 113.773 115.700 0.008 0.000 4.476 71 S HA 0.036 4.549 4.470 0.071 0.000 0.193 71 S C 0.136 174.733 174.600 -0.004 0.000 1.131 71 S CA 0.113 58.319 58.200 0.009 0.000 1.198 71 S CB -0.058 63.150 63.200 0.014 0.000 1.566 71 S HN 0.531 nan 8.310 nan 0.000 0.507 72 N N 1.510 120.203 118.700 -0.012 0.000 2.124 72 N HA -0.207 4.575 4.740 0.071 0.000 0.216 72 N C 0.198 175.700 175.510 -0.014 0.000 0.473 72 N CA 2.175 55.215 53.050 -0.018 0.000 4.165 72 N CB -1.408 37.067 38.487 -0.020 0.000 0.769 72 N HN 0.427 nan 8.380 nan 0.000 0.240 73 N N 1.804 120.499 118.700 -0.009 0.000 2.336 73 N HA -0.015 4.768 4.740 0.071 0.000 0.189 73 N C -0.154 175.355 175.510 -0.002 0.000 1.113 73 N CA 0.658 53.705 53.050 -0.006 0.000 0.858 73 N CB 0.266 38.750 38.487 -0.006 0.000 0.970 73 N HN 0.339 nan 8.380 nan 0.000 0.471 74 D N 0.403 120.804 120.400 0.002 0.000 3.006 74 D HA -0.197 4.485 4.640 0.071 0.000 0.208 74 D C 0.442 176.751 176.300 0.015 0.000 1.116 74 D CA 1.095 55.100 54.000 0.007 0.000 0.998 74 D CB -0.812 39.990 40.800 0.002 0.000 1.124 74 D HN 0.156 nan 8.370 nan 0.000 0.413 75 K N 0.522 120.929 120.400 0.013 0.000 3.226 75 K HA 0.260 4.622 4.320 0.071 0.000 0.268 75 K C 0.639 177.254 176.600 0.026 0.000 1.217 75 K CA 0.200 56.497 56.287 0.017 0.000 1.242 75 K CB -0.913 31.592 32.500 0.009 0.000 1.389 75 K HN 0.480 nan 8.250 nan 0.000 0.406 76 I N -3.745 116.850 120.570 0.043 0.000 7.371 76 I HA -0.357 3.856 4.170 0.071 0.000 0.126 76 I C -1.045 175.097 176.117 0.042 0.000 1.532 76 I CA 0.577 61.919 61.300 0.069 0.000 2.388 76 I CB -1.010 37.056 38.000 0.111 0.000 3.069 76 I HN 0.101 nan 8.210 nan 0.000 0.264 77 S N 0.866 116.593 115.700 0.045 0.000 2.543 77 S HA 0.773 5.285 4.470 0.071 0.000 0.271 77 S C -0.885 173.680 174.600 -0.059 0.000 1.148 77 S CA -0.238 57.960 58.200 -0.003 0.000 0.914 77 S CB 1.751 64.953 63.200 0.003 0.000 1.096 77 S HN 1.018 nan 8.310 nan 0.000 0.471 78 I N 4.030 124.545 120.570 -0.092 0.000 2.420 78 I HA 0.577 4.789 4.170 0.071 0.000 0.282 78 I C -0.805 175.243 176.117 -0.114 0.000 1.019 78 I CA -0.478 60.724 61.300 -0.163 0.000 1.130 78 I CB 0.618 38.522 38.000 -0.161 0.000 1.262 78 I HN 0.682 nan 8.210 nan 0.000 0.454 79 K N 4.964 125.292 120.400 -0.119 0.000 2.281 79 K HA 0.724 5.086 4.320 0.071 0.000 0.242 79 K C -0.995 175.563 176.600 -0.070 0.000 0.971 79 K CA -0.692 55.550 56.287 -0.075 0.000 0.834 79 K CB 1.991 34.459 32.500 -0.054 0.000 1.181 79 K HN 0.401 nan 8.250 nan 0.000 0.435 80 S N 0.156 115.833 115.700 -0.038 0.000 2.648 80 S HA 0.313 4.826 4.470 0.071 0.000 0.305 80 S C 0.256 174.846 174.600 -0.018 0.000 1.094 80 S CA -0.829 57.362 58.200 -0.015 0.000 0.983 80 S CB 1.335 64.559 63.200 0.041 0.000 1.101 80 S HN 0.676 nan 8.310 nan 0.000 0.514 81 K N 0.984 121.358 120.400 -0.044 0.000 2.365 81 K HA -0.038 4.325 4.320 0.071 0.000 0.199 81 K C 1.275 177.895 176.600 0.033 0.000 1.045 81 K CA 0.771 57.001 56.287 -0.096 0.000 0.962 81 K CB -0.404 31.891 32.500 -0.342 0.000 0.759 81 K HN 0.768 nan 8.250 nan 0.000 0.469 82 Y N 2.326 122.607 120.300 -0.031 0.000 2.314 82 Y HA -0.120 4.470 4.550 0.066 0.000 0.293 82 Y C 1.559 177.513 175.900 0.090 0.000 1.129 82 Y CA 1.063 59.202 58.100 0.064 0.000 1.201 82 Y CB 0.005 38.491 38.460 0.045 0.000 0.999 82 Y HN 0.031 nan 8.280 nan 0.000 0.541 83 D N 0.222 120.558 120.400 -0.108 0.000 2.117 83 D HA -0.192 4.491 4.640 0.071 0.000 0.197 83 D C 1.628 177.836 176.300 -0.152 0.000 0.987 83 D CA 1.633 55.518 54.000 -0.192 0.000 0.829 83 D CB -0.237 40.505 40.800 -0.098 0.000 0.961 83 D HN 0.424 nan 8.370 nan 0.000 0.460 84 D N -0.100 120.261 120.400 -0.065 0.000 2.144 84 D HA -0.145 4.537 4.640 0.071 0.000 0.199 84 D C 1.847 178.137 176.300 -0.017 0.000 0.984 84 D CA 0.420 54.401 54.000 -0.033 0.000 0.834 84 D CB -0.329 40.468 40.800 -0.004 0.000 0.955 84 D HN 0.204 nan 8.370 nan 0.000 0.465 85 F N 1.957 121.818 119.950 -0.148 0.000 2.206 85 F HA -0.064 4.501 4.527 0.063 0.000 0.298 85 F C 1.991 177.649 175.800 -0.238 0.000 1.090 85 F CA 1.078 58.976 58.000 -0.170 0.000 1.323 85 F CB -0.004 38.931 39.000 -0.108 0.000 1.028 85 F HN -0.219 nan 8.300 nan 0.000 0.492 86 K N 0.431 120.508 120.400 -0.537 0.000 2.020 86 K HA -0.226 4.137 4.320 0.071 0.000 0.212 86 K C 1.841 178.197 176.600 -0.407 0.000 1.050 86 K CA 1.811 57.755 56.287 -0.572 0.000 0.929 86 K CB -0.490 31.734 32.500 -0.460 0.000 0.714 86 K HN 0.297 nan 8.250 nan 0.000 0.443 87 N N 1.024 119.571 118.700 -0.256 0.000 2.137 87 N HA -0.223 4.559 4.740 0.071 0.000 0.190 87 N C 1.771 177.194 175.510 -0.146 0.000 1.017 87 N CA 1.181 54.146 53.050 -0.142 0.000 0.859 87 N CB -0.148 38.296 38.487 -0.072 0.000 1.002 87 N HN 0.379 nan 8.380 nan 0.000 0.428 88 E N 0.465 120.544 120.200 -0.202 0.000 2.072 88 E HA -0.127 4.265 4.350 0.071 0.000 0.191 88 E C 1.943 178.387 176.600 -0.259 0.000 0.985 88 E CA 0.381 56.691 56.400 -0.149 0.000 0.801 88 E CB 0.022 29.699 29.700 -0.038 0.000 0.750 88 E HN 0.052 nan 8.360 nan 0.000 0.452 89 L N 1.821 122.711 121.223 -0.554 0.000 1.989 89 L HA -0.272 4.111 4.340 0.071 0.000 0.211 89 L C 2.602 179.291 176.870 -0.301 0.000 1.071 89 L CA 2.267 56.772 54.840 -0.558 0.000 0.749 89 L CB -0.967 40.594 42.059 -0.830 0.000 0.890 89 L HN 0.246 nan 8.230 nan 0.000 0.431 90 Q N -0.773 118.890 119.800 -0.228 0.000 2.173 90 Q HA -0.260 4.123 4.340 0.071 0.000 0.208 90 Q C 2.231 178.221 176.000 -0.018 0.000 0.989 90 Q CA 2.498 58.244 55.803 -0.095 0.000 0.872 90 Q CB -0.269 28.443 28.738 -0.043 0.000 0.909 90 Q HN 0.649 nan 8.270 nan 0.000 0.420 91 I N 0.118 120.667 120.570 -0.036 0.000 2.193 91 I HA -0.256 3.956 4.170 0.071 0.000 0.240 91 I C 2.213 178.258 176.117 -0.120 0.000 1.084 91 I CA 0.835 62.093 61.300 -0.070 0.000 1.365 91 I CB -0.173 37.731 38.000 -0.160 0.000 1.064 91 I HN 0.228 nan 8.210 nan 0.000 0.410 92 I N 0.312 120.821 120.570 -0.103 0.000 2.381 92 I HA -0.349 3.863 4.170 0.071 0.000 0.255 92 I C 2.300 178.377 176.117 -0.066 0.000 1.140 92 I CA 1.512 62.783 61.300 -0.049 0.000 1.404 92 I CB -0.522 37.472 38.000 -0.011 0.000 1.075 92 I HN 0.231 nan 8.210 nan 0.000 0.433 93 T N -1.076 113.416 114.554 -0.104 0.000 3.088 93 T HA -0.109 4.284 4.350 0.071 0.000 0.259 93 T C 1.381 176.133 174.700 0.087 0.000 1.122 93 T CA 1.089 63.148 62.100 -0.067 0.000 1.095 93 T CB -0.081 68.718 68.868 -0.116 0.000 0.930 93 T HN 0.314 nan 8.240 nan 0.000 0.508 94 D N -0.141 120.295 120.400 0.060 0.000 2.431 94 D HA 0.196 4.878 4.640 0.071 0.000 0.227 94 D C 0.315 176.689 176.300 0.123 0.000 1.030 94 D CA -0.103 53.958 54.000 0.102 0.000 0.897 94 D CB 0.243 41.120 40.800 0.128 0.000 1.058 94 D HN 0.274 nan 8.370 nan 0.000 0.500 95 I N 1.654 122.261 120.570 0.062 0.000 2.436 95 I HA 0.114 4.327 4.170 0.071 0.000 0.289 95 I C -0.031 176.166 176.117 0.133 0.000 1.083 95 I CA 0.470 61.838 61.300 0.114 0.000 1.372 95 I CB 0.501 38.411 38.000 -0.149 0.000 1.408 95 I HN -0.253 nan 8.210 nan 0.000 0.516 96 K N 6.304 126.804 120.400 0.167 0.000 2.640 96 K HA 0.406 4.769 4.320 0.071 0.000 0.245 96 K C -1.071 175.365 176.600 -0.273 0.000 0.962 96 K CA -0.691 55.612 56.287 0.028 0.000 0.896 96 K CB 1.356 33.922 32.500 0.110 0.000 1.147 96 K HN 0.587 nan 8.250 nan 0.000 0.445 97 N N 2.078 120.576 118.700 -0.337 0.000 2.647 97 N HA -0.031 4.752 4.740 0.071 0.000 0.259 97 N C 0.117 175.479 175.510 -0.247 0.000 1.098 97 N CA -0.223 52.532 53.050 -0.492 0.000 0.984 97 N CB 1.546 39.368 38.487 -1.109 0.000 1.683 97 N HN 0.640 nan 8.380 nan 0.000 0.501 98 E N 1.405 121.443 120.200 -0.271 0.000 2.401 98 E HA -0.158 4.235 4.350 0.071 0.000 0.199 98 E C 0.102 176.467 176.600 -0.392 0.000 1.023 98 E CA 1.272 57.465 56.400 -0.345 0.000 0.859 98 E CB -0.222 29.190 29.700 -0.481 0.000 0.780 98 E HN 0.613 nan 8.360 nan 0.000 0.523 99 Y N 0.055 120.308 120.300 -0.078 0.000 2.507 99 Y HA 0.297 4.890 4.550 0.071 0.000 0.254 99 Y C 0.224 176.119 175.900 -0.008 0.000 1.171 99 Y CA -0.876 57.197 58.100 -0.044 0.000 1.238 99 Y CB 0.769 39.207 38.460 -0.037 0.000 1.148 99 Y HN 0.058 nan 8.280 nan 0.000 0.525 100 C N 0.616 119.981 119.300 0.109 0.000 2.626 100 C HA 0.442 4.945 4.460 0.071 0.000 0.310 100 C C -0.199 174.889 174.990 0.163 0.000 1.191 100 C CA -1.482 57.656 59.018 0.200 0.000 1.517 100 C CB 1.177 29.077 27.740 0.268 0.000 2.102 100 C HN 0.149 nan 8.230 nan 0.000 0.479 101 L N 3.446 124.782 121.223 0.188 0.000 2.534 101 L HA 0.376 4.759 4.340 0.071 0.000 0.271 101 L C 0.737 177.779 176.870 0.286 0.000 1.178 101 L CA 1.238 56.157 54.840 0.133 0.000 0.907 101 L CB 0.481 42.484 42.059 -0.093 0.000 1.164 101 L HN 0.918 nan 8.230 nan 0.000 0.482 102 T N 3.655 118.394 114.554 0.308 0.000 2.824 102 T HA 0.485 4.877 4.350 0.071 0.000 0.282 102 T C 0.209 175.168 174.700 0.432 0.000 0.993 102 T CA -0.672 61.629 62.100 0.336 0.000 0.967 102 T CB 0.713 69.686 68.868 0.175 0.000 0.960 102 T HN 0.879 nan 8.240 nan 0.000 0.441 103 C N 3.292 122.809 119.300 0.362 0.000 2.656 103 C HA 0.534 5.036 4.460 0.071 0.000 0.391 103 C C 1.220 176.298 174.990 0.147 0.000 1.300 103 C CA -0.303 58.756 59.018 0.069 0.000 2.302 103 C CB -0.405 27.205 27.740 -0.217 0.000 2.655 103 C HN 1.028 nan 8.230 nan 0.000 0.656 104 E N 0.798 121.062 120.200 0.108 0.000 2.526 104 E HA 0.382 4.775 4.350 0.071 0.000 0.208 104 E C 0.670 177.364 176.600 0.157 0.000 0.997 104 E CA 0.461 56.957 56.400 0.160 0.000 0.961 104 E CB 0.891 30.710 29.700 0.198 0.000 1.030 104 E HN 1.061 nan 8.360 nan 0.000 0.483 105 G N 1.145 110.035 108.800 0.150 0.000 2.402 105 G HA2 0.334 4.337 3.960 0.071 0.000 0.301 105 G HA3 0.334 4.337 3.960 0.071 0.000 0.301 105 G C -1.575 173.390 174.900 0.108 0.000 1.615 105 G CA -0.937 44.285 45.100 0.205 0.000 0.889 105 G HN 0.004 nan 8.290 nan 0.000 0.647 106 I N 1.608 122.282 120.570 0.174 0.000 2.389 106 I HA 0.448 4.660 4.170 0.071 0.000 0.288 106 I C -0.137 176.016 176.117 0.060 0.000 0.999 106 I CA -0.767 60.554 61.300 0.036 0.000 1.129 106 I CB 1.800 39.735 38.000 -0.109 0.000 1.288 106 I HN 0.259 nan 8.210 nan 0.000 0.444 107 I N 5.453 126.065 120.570 0.069 0.000 2.339 107 I HA 0.500 4.713 4.170 0.071 0.000 0.290 107 I C 0.063 176.243 176.117 0.105 0.000 0.994 107 I CA -0.127 61.219 61.300 0.077 0.000 1.191 107 I CB 1.783 39.828 38.000 0.075 0.000 1.343 107 I HN 0.529 nan 8.210 nan 0.000 0.458 108 T N 3.380 117.929 114.554 -0.009 0.000 2.802 108 T HA 0.280 4.672 4.350 0.071 0.000 0.311 108 T C -0.499 174.088 174.700 -0.188 0.000 1.405 108 T CA -0.674 61.390 62.100 -0.059 0.000 1.016 108 T CB 1.272 70.079 68.868 -0.101 0.000 1.352 108 T HN 0.734 nan 8.240 nan 0.000 0.498 109 N N 1.186 119.807 118.700 -0.132 0.000 2.197 109 N HA 0.142 4.924 4.740 0.071 0.000 0.228 109 N C 0.001 175.470 175.510 -0.067 0.000 1.212 109 N CA -0.319 52.655 53.050 -0.126 0.000 0.883 109 N CB -0.577 37.927 38.487 0.029 0.000 1.107 109 N HN 0.855 nan 8.380 nan 0.000 0.519 110 Y N -1.232 119.102 120.300 0.057 0.000 4.569 110 Y HA -0.291 4.323 4.550 0.107 0.000 0.237 110 Y C 0.681 176.603 175.900 0.036 0.000 1.090 110 Y CA 0.883 59.018 58.100 0.057 0.000 2.052 110 Y CB -1.721 36.767 38.460 0.047 0.000 1.621 110 Y HN 0.306 nan 8.280 nan 0.000 0.682 111 D N -0.103 120.367 120.400 0.117 0.000 3.001 111 D HA 0.068 4.750 4.640 0.071 0.000 0.183 111 D C 0.204 176.505 176.300 0.003 0.000 1.502 111 D CA 0.331 54.349 54.000 0.029 0.000 1.490 111 D CB 0.140 40.949 40.800 0.016 0.000 1.274 111 D HN 0.383 nan 8.370 nan 0.000 0.269 112 E N 0.671 120.881 120.200 0.017 0.000 2.373 112 E HA 0.389 4.782 4.350 0.071 0.000 0.267 112 E C -0.687 175.918 176.600 0.008 0.000 1.032 112 E CA -0.109 56.282 56.400 -0.016 0.000 0.889 112 E CB 2.330 32.068 29.700 0.063 0.000 0.984 112 E HN -0.044 nan 8.360 nan 0.000 0.425 113 V N 3.610 123.464 119.914 -0.099 0.000 2.686 113 V HA 0.250 4.412 4.120 0.071 0.000 0.306 113 V C -1.477 174.536 176.094 -0.134 0.000 1.065 113 V CA -0.856 61.455 62.300 0.017 0.000 0.894 113 V CB 1.067 32.982 31.823 0.154 0.000 1.004 113 V HN 0.561 nan 8.190 nan 0.000 0.424 114 Y N 4.361 124.701 120.300 0.067 0.000 2.326 114 Y HA 0.593 5.181 4.550 0.063 0.000 0.331 114 Y C 0.064 175.948 175.900 -0.026 0.000 0.962 114 Y CA -0.856 57.256 58.100 0.020 0.000 1.167 114 Y CB 1.631 40.061 38.460 -0.049 0.000 1.148 114 Y HN 0.382 nan 8.280 nan 0.000 0.463 115 I N 5.595 126.216 120.570 0.085 0.000 2.315 115 I HA 0.315 4.527 4.170 0.071 0.000 0.291 115 I C -0.076 175.861 176.117 -0.300 0.000 1.006 115 I CA -0.635 60.590 61.300 -0.125 0.000 1.265 115 I CB 1.070 38.998 38.000 -0.121 0.000 1.387 115 I HN 0.540 nan 8.210 nan 0.000 0.475 116 I N 7.177 127.550 120.570 -0.329 0.000 2.365 116 I HA 0.302 4.514 4.170 0.071 0.000 0.291 116 I C -0.614 175.367 176.117 -0.227 0.000 1.004 116 I CA -0.261 60.882 61.300 -0.261 0.000 1.311 116 I CB 0.621 38.460 38.000 -0.269 0.000 1.401 116 I HN 0.390 nan 8.210 nan 0.000 0.491 117 Y N 3.344 123.768 120.300 0.207 0.000 2.545 117 Y HA 0.276 4.876 4.550 0.084 0.000 0.348 117 Y C 0.160 176.250 175.900 0.317 0.000 1.002 117 Y CA -1.237 57.008 58.100 0.241 0.000 1.039 117 Y CB 1.692 40.276 38.460 0.207 0.000 1.271 117 Y HN 0.572 nan 8.280 nan 0.000 0.467 118 E N 1.070 121.527 120.200 0.430 0.000 2.422 118 E HA -0.053 4.339 4.350 0.071 0.000 0.260 118 E C -1.502 175.261 176.600 0.271 0.000 1.108 118 E CA -0.393 56.154 56.400 0.245 0.000 0.943 118 E CB 0.811 30.595 29.700 0.139 0.000 0.961 118 E HN 0.599 nan 8.360 nan 0.000 0.443 119 Y N 2.957 123.291 120.300 0.057 0.000 2.367 119 Y HA 0.217 4.809 4.550 0.070 0.000 0.342 119 Y C -0.552 175.375 175.900 0.044 0.000 0.979 119 Y CA -1.370 56.788 58.100 0.096 0.000 1.161 119 Y CB 1.011 39.569 38.460 0.163 0.000 1.155 119 Y HN 0.443 nan 8.280 nan 0.000 0.503 120 M N 7.282 126.656 119.600 -0.377 0.000 2.725 120 M HA 0.092 4.614 4.480 0.071 0.000 0.322 120 M C 1.089 176.980 176.300 -0.682 0.000 1.393 120 M CA -0.081 54.984 55.300 -0.392 0.000 1.452 120 M CB 0.277 32.768 32.600 -0.182 0.000 1.242 120 M HN 0.740 nan 8.290 nan 0.000 0.487 121 E N 0.859 120.600 120.200 -0.766 0.000 2.265 121 E HA -0.191 4.201 4.350 0.071 0.000 0.196 121 E C 0.346 176.825 176.600 -0.201 0.000 0.996 121 E CA 1.170 57.145 56.400 -0.707 0.000 0.832 121 E CB -0.245 29.305 29.700 -0.251 0.000 0.756 121 E HN 0.450 nan 8.360 nan 0.000 0.491 122 N N 1.499 120.120 118.700 -0.132 0.000 2.383 122 N HA -0.007 4.775 4.740 0.071 0.000 0.192 122 N C -0.140 175.352 175.510 -0.030 0.000 1.141 122 N CA 0.689 53.724 53.050 -0.026 0.000 0.851 122 N CB -0.125 38.361 38.487 -0.001 0.000 0.976 122 N HN 0.214 nan 8.380 nan 0.000 0.465 123 D N -0.648 119.709 120.400 -0.073 0.000 3.395 123 D HA -0.219 4.464 4.640 0.071 0.000 0.238 123 D C -0.315 175.976 176.300 -0.014 0.000 1.741 123 D CA 1.412 55.400 54.000 -0.021 0.000 1.135 123 D CB -0.980 39.838 40.800 0.031 0.000 0.767 123 D HN 0.224 nan 8.370 nan 0.000 0.934 124 S N -0.292 115.409 115.700 0.002 0.000 2.610 124 S HA 0.412 4.925 4.470 0.071 0.000 0.273 124 S C 1.994 176.607 174.600 0.021 0.000 1.274 124 S CA -0.162 58.040 58.200 0.004 0.000 1.023 124 S CB 1.113 64.318 63.200 0.009 0.000 0.962 124 S HN 0.818 nan 8.310 nan 0.000 0.523 125 I N -0.110 120.476 120.570 0.027 0.000 2.335 125 I HA 0.057 4.269 4.170 0.071 0.000 0.251 125 I C 0.097 176.255 176.117 0.069 0.000 1.129 125 I CA 1.429 62.761 61.300 0.054 0.000 1.402 125 I CB -1.264 36.753 38.000 0.029 0.000 1.069 125 I HN 0.573 nan 8.210 nan 0.000 0.424 126 L N 0.029 121.292 121.223 0.067 0.000 2.327 126 L HA 0.525 4.908 4.340 0.071 0.000 0.258 126 L C -0.543 176.347 176.870 0.033 0.000 1.024 126 L CA -0.885 54.005 54.840 0.083 0.000 0.825 126 L CB 1.925 44.099 42.059 0.193 0.000 1.386 126 L HN -0.174 nan 8.230 nan 0.000 0.417 127 K N 0.548 120.817 120.400 -0.219 0.000 2.267 127 K HA 0.658 5.021 4.320 0.071 0.000 0.246 127 K C -1.451 174.889 176.600 -0.432 0.000 0.954 127 K CA -0.309 55.722 56.287 -0.426 0.000 0.824 127 K CB 1.987 33.990 32.500 -0.829 0.000 1.167 127 K HN 0.256 nan 8.250 nan 0.000 0.431 128 F N 1.739 121.463 119.950 -0.376 0.000 2.577 128 F HA 0.372 4.941 4.527 0.071 0.000 0.318 128 F C 0.079 175.820 175.800 -0.097 0.000 1.065 128 F CA -0.178 57.609 58.000 -0.355 0.000 0.929 128 F CB 1.559 40.239 39.000 -0.534 0.000 1.237 128 F HN 0.801 nan 8.300 nan 0.000 0.468 129 D N 1.091 121.015 120.400 -0.794 0.000 2.714 129 D HA 0.003 4.685 4.640 0.071 0.000 0.136 129 D C 0.395 176.212 176.300 -0.806 0.000 1.483 129 D CA 0.177 53.880 54.000 -0.495 0.000 1.530 129 D CB -0.073 40.561 40.800 -0.276 0.000 1.795 129 D HN 0.596 nan 8.370 nan 0.000 0.226 130 E N -1.006 118.640 120.200 -0.924 0.000 2.431 130 E HA 0.183 4.575 4.350 0.071 0.000 0.200 130 E C -0.454 175.781 176.600 -0.608 0.000 0.995 130 E CA 0.092 56.136 56.400 -0.593 0.000 0.915 130 E CB 0.914 30.436 29.700 -0.297 0.000 0.930 130 E HN 0.427 nan 8.360 nan 0.000 0.496 131 Y N -3.214 116.546 120.300 -0.901 0.000 2.779 131 Y HA 0.401 4.994 4.550 0.071 0.000 0.340 131 Y C -1.302 174.462 175.900 -0.228 0.000 1.252 131 Y CA -1.891 56.015 58.100 -0.323 0.000 1.072 131 Y CB 0.181 38.841 38.460 0.333 0.000 1.343 131 Y HN -0.316 nan 8.280 nan 0.000 0.450 132 F N 2.691 123.022 119.950 0.636 0.000 2.396 132 F HA 0.651 5.220 4.527 0.070 0.000 0.343 132 F C -0.178 175.884 175.800 0.436 0.000 1.104 132 F CA -0.440 57.823 58.000 0.439 0.000 1.161 132 F CB 0.904 40.126 39.000 0.370 0.000 1.146 132 F HN 0.483 nan 8.300 nan 0.000 0.522 133 F N -0.267 119.895 119.950 0.353 0.000 2.643 133 F HA 0.681 5.250 4.527 0.071 0.000 0.314 133 F C -0.601 175.301 175.800 0.170 0.000 1.096 133 F CA -1.098 57.029 58.000 0.212 0.000 0.953 133 F CB 0.411 39.540 39.000 0.215 0.000 1.345 133 F HN 0.161 nan 8.300 nan 0.000 0.468 134 V N 1.019 121.087 119.914 0.256 0.000 2.300 134 V HA -0.042 4.121 4.120 0.071 0.000 0.241 134 V C 1.322 177.531 176.094 0.191 0.000 1.034 134 V CA 1.491 63.892 62.300 0.170 0.000 1.021 134 V CB 0.077 32.011 31.823 0.184 0.000 0.662 134 V HN 0.880 nan 8.190 nan 0.000 0.458 135 L N -1.769 119.636 121.223 0.304 0.000 2.663 135 L HA 0.389 4.772 4.340 0.071 0.000 0.218 135 L C -0.266 176.849 176.870 0.409 0.000 1.043 135 L CA 0.552 55.555 54.840 0.271 0.000 0.876 135 L CB 1.219 43.361 42.059 0.138 0.000 1.263 135 L HN 0.369 nan 8.230 nan 0.000 0.486 136 D N -1.070 119.550 120.400 0.367 0.000 2.819 136 D HA 0.166 4.849 4.640 0.071 0.000 0.232 136 D C 0.231 176.414 176.300 -0.195 0.000 1.160 136 D CA -0.320 53.728 54.000 0.080 0.000 0.858 136 D CB 2.456 43.329 40.800 0.122 0.000 1.610 136 D HN -0.209 nan 8.370 nan 0.000 0.481 137 K N 1.161 121.177 120.400 -0.640 0.000 2.362 137 K HA -0.016 4.347 4.320 0.071 0.000 0.200 137 K C 0.905 177.407 176.600 -0.164 0.000 1.046 137 K CA 0.881 56.810 56.287 -0.598 0.000 0.952 137 K CB 0.212 32.294 32.500 -0.697 0.000 0.753 137 K HN 0.342 nan 8.250 nan 0.000 0.466 138 N N -0.532 118.059 118.700 -0.182 0.000 2.258 138 N HA -0.057 4.726 4.740 0.071 0.000 0.183 138 N C -0.086 175.270 175.510 -0.257 0.000 1.029 138 N CA 0.803 53.703 53.050 -0.250 0.000 0.857 138 N CB -0.017 38.230 38.487 -0.399 0.000 1.008 138 N HN 0.050 nan 8.380 nan 0.000 0.433 139 Y N 1.451 121.753 120.300 0.003 0.000 2.304 139 Y HA 0.162 4.754 4.550 0.071 0.000 0.328 139 Y C 1.858 177.772 175.900 0.023 0.000 1.123 139 Y CA -0.476 57.633 58.100 0.014 0.000 1.218 139 Y CB 0.921 39.387 38.460 0.010 0.000 1.207 139 Y HN -0.093 nan 8.280 nan 0.000 0.495 140 T N 0.980 115.621 114.554 0.146 0.000 2.634 140 T HA -0.168 4.224 4.350 0.071 0.000 0.243 140 T C 0.284 174.907 174.700 -0.128 0.000 1.121 140 T CA 0.696 62.788 62.100 -0.012 0.000 1.315 140 T CB -0.405 68.411 68.868 -0.087 0.000 0.944 140 T HN 0.925 nan 8.240 nan 0.000 0.402 141 C N 1.790 120.982 119.300 -0.180 0.000 1.217 141 C HA -0.155 4.348 4.460 0.071 0.000 0.190 141 C C -0.458 174.375 174.990 -0.262 0.000 0.580 141 C CA -1.386 57.569 59.018 -0.105 0.000 3.041 141 C CB -2.531 25.228 27.740 0.031 0.000 2.244 141 C HN 0.424 nan 8.230 nan 0.000 0.545 142 F N 5.777 125.745 119.950 0.030 0.000 2.425 142 F HA 0.669 5.239 4.527 0.071 0.000 0.331 142 F C 1.114 176.915 175.800 0.002 0.000 1.085 142 F CA -0.807 57.188 58.000 -0.009 0.000 1.028 142 F CB 0.718 39.677 39.000 -0.067 0.000 1.177 142 F HN 0.516 nan 8.300 nan 0.000 0.487 143 I N 4.083 124.742 120.570 0.149 0.000 2.752 143 I HA 0.017 4.229 4.170 0.071 0.000 0.289 143 I C -2.072 173.997 176.117 -0.081 0.000 1.197 143 I CA -1.384 59.893 61.300 -0.037 0.000 1.432 143 I CB -0.063 37.859 38.000 -0.129 0.000 1.359 143 I HN 0.305 nan 8.210 nan 0.000 0.571 144 P HA 0.154 nan 4.420 nan 0.000 0.271 144 P C 0.740 177.927 177.300 -0.189 0.000 1.218 144 P CA -0.191 62.816 63.100 -0.155 0.000 0.780 144 P CB 0.724 32.338 31.700 -0.143 0.000 0.901 145 I N 0.995 121.460 120.570 -0.176 0.000 2.163 145 I HA -0.350 3.862 4.170 0.071 0.000 0.243 145 I C 2.020 177.999 176.117 -0.231 0.000 1.085 145 I CA 1.815 63.018 61.300 -0.162 0.000 1.347 145 I CB -0.496 37.388 38.000 -0.193 0.000 1.044 145 I HN 0.389 nan 8.210 nan 0.000 0.408 146 Q N -0.027 119.621 119.800 -0.253 0.000 2.181 146 Q HA -0.147 4.236 4.340 0.071 0.000 0.205 146 Q C 2.208 178.066 176.000 -0.237 0.000 0.980 146 Q CA 1.419 57.063 55.803 -0.265 0.000 0.862 146 Q CB -0.536 28.077 28.738 -0.209 0.000 0.905 146 Q HN 0.403 nan 8.270 nan 0.000 0.429 147 V N 0.110 119.871 119.914 -0.254 0.000 2.407 147 V HA -0.173 3.989 4.120 0.071 0.000 0.245 147 V C 1.998 177.953 176.094 -0.232 0.000 1.041 147 V CA 1.265 63.387 62.300 -0.297 0.000 1.040 147 V CB -0.474 30.989 31.823 -0.599 0.000 0.671 147 V HN 0.329 nan 8.190 nan 0.000 0.455 148 I N -0.114 120.346 120.570 -0.183 0.000 2.163 148 I HA -0.302 3.911 4.170 0.071 0.000 0.243 148 I C 2.605 178.706 176.117 -0.025 0.000 1.085 148 I CA 1.768 63.034 61.300 -0.056 0.000 1.347 148 I CB -0.479 37.586 38.000 0.109 0.000 1.044 148 I HN 0.247 nan 8.210 nan 0.000 0.408 149 K N 0.311 120.641 120.400 -0.118 0.000 2.034 149 K HA -0.269 4.094 4.320 0.071 0.000 0.214 149 K C 2.303 178.837 176.600 -0.111 0.000 1.051 149 K CA 2.326 58.490 56.287 -0.205 0.000 0.931 149 K CB -0.290 31.932 32.500 -0.464 0.000 0.715 149 K HN 0.414 nan 8.250 nan 0.000 0.446 150 C N 0.248 119.475 119.300 -0.123 0.000 2.413 150 C HA -0.115 4.387 4.460 0.071 0.000 0.276 150 C C 2.496 177.456 174.990 -0.050 0.000 1.236 150 C CA 0.566 59.537 59.018 -0.079 0.000 1.735 150 C CB -0.753 26.941 27.740 -0.076 0.000 2.031 150 C HN 0.453 nan 8.230 nan 0.000 0.474 151 I N 0.673 121.208 120.570 -0.058 0.000 2.142 151 I HA -0.202 4.011 4.170 0.071 0.000 0.240 151 I C 2.421 178.502 176.117 -0.060 0.000 1.078 151 I CA 1.432 62.700 61.300 -0.052 0.000 1.343 151 I CB -0.467 37.495 38.000 -0.063 0.000 1.046 151 I HN 0.221 nan 8.210 nan 0.000 0.405 152 I N 0.943 121.492 120.570 -0.034 0.000 2.163 152 I HA -0.336 3.877 4.170 0.071 0.000 0.243 152 I C 2.541 178.649 176.117 -0.015 0.000 1.085 152 I CA 1.739 63.032 61.300 -0.012 0.000 1.347 152 I CB -1.214 36.849 38.000 0.104 0.000 1.044 152 I HN 0.331 nan 8.210 nan 0.000 0.408 153 K N 0.514 120.916 120.400 0.004 0.000 2.103 153 K HA -0.195 4.168 4.320 0.071 0.000 0.207 153 K C 2.419 178.952 176.600 -0.113 0.000 1.048 153 K CA 1.783 58.059 56.287 -0.019 0.000 0.930 153 K CB -0.021 32.470 32.500 -0.015 0.000 0.716 153 K HN 0.120 nan 8.250 nan 0.000 0.444 154 S N -0.243 115.399 115.700 -0.097 0.000 2.355 154 S HA -0.088 4.425 4.470 0.071 0.000 0.222 154 S C 1.827 176.288 174.600 -0.231 0.000 1.031 154 S CA 1.289 59.421 58.200 -0.113 0.000 0.993 154 S CB -0.099 63.112 63.200 0.017 0.000 0.859 154 S HN 0.223 nan 8.310 nan 0.000 0.453 155 V N 2.061 121.832 119.914 -0.238 0.000 2.453 155 V HA -0.058 4.105 4.120 0.071 0.000 0.247 155 V C 2.389 178.095 176.094 -0.647 0.000 1.048 155 V CA 1.041 63.104 62.300 -0.394 0.000 1.049 155 V CB -0.649 30.928 31.823 -0.410 0.000 0.672 155 V HN 0.360 nan 8.190 nan 0.000 0.457 156 L N 0.853 121.786 121.223 -0.483 0.000 2.013 156 L HA -0.205 4.178 4.340 0.071 0.000 0.212 156 L C 2.309 179.037 176.870 -0.237 0.000 1.073 156 L CA 1.868 56.515 54.840 -0.323 0.000 0.753 156 L CB -1.514 40.505 42.059 -0.066 0.000 0.890 156 L HN 0.374 nan 8.230 nan 0.000 0.432 157 N N -0.694 117.798 118.700 -0.348 0.000 2.149 157 N HA -0.166 4.616 4.740 0.071 0.000 0.188 157 N C 2.002 177.311 175.510 -0.334 0.000 1.019 157 N CA 1.599 54.355 53.050 -0.491 0.000 0.857 157 N CB -0.340 37.432 38.487 -1.191 0.000 0.997 157 N HN 0.542 nan 8.380 nan 0.000 0.426 158 S N -0.291 115.251 115.700 -0.263 0.000 2.436 158 S HA 0.055 4.567 4.470 0.071 0.000 0.228 158 S C 2.047 176.744 174.600 0.162 0.000 1.014 158 S CA 0.184 58.406 58.200 0.036 0.000 0.950 158 S CB -0.785 62.465 63.200 0.083 0.000 0.784 158 S HN 0.315 nan 8.310 nan 0.000 0.504 159 F N 2.259 122.122 119.950 -0.145 0.000 2.126 159 F HA -0.134 4.434 4.527 0.070 0.000 0.299 159 F C 3.020 178.638 175.800 -0.304 0.000 1.096 159 F CA 0.835 58.582 58.000 -0.422 0.000 1.255 159 F CB -0.503 38.322 39.000 -0.291 0.000 0.997 159 F HN 0.261 nan 8.300 nan 0.000 0.479 160 S N -0.329 115.441 115.700 0.117 0.000 2.374 160 S HA -0.292 4.221 4.470 0.071 0.000 0.227 160 S C 1.624 176.313 174.600 0.148 0.000 1.037 160 S CA 1.681 59.954 58.200 0.121 0.000 1.024 160 S CB -0.713 62.542 63.200 0.092 0.000 0.861 160 S HN 0.440 nan 8.310 nan 0.000 0.456 161 Y N 2.698 123.035 120.300 0.061 0.000 2.133 161 Y HA -0.101 4.490 4.550 0.069 0.000 0.287 161 Y C 2.080 178.031 175.900 0.084 0.000 1.134 161 Y CA 1.689 59.843 58.100 0.090 0.000 1.133 161 Y CB -0.436 38.100 38.460 0.127 0.000 0.987 161 Y HN 0.332 nan 8.280 nan 0.000 0.502 162 I N -2.231 118.419 120.570 0.134 0.000 2.252 162 I HA -0.209 4.004 4.170 0.071 0.000 0.245 162 I C 1.963 178.134 176.117 0.091 0.000 1.102 162 I CA 1.633 62.968 61.300 0.059 0.000 1.385 162 I CB -0.789 37.340 38.000 0.216 0.000 1.064 162 I HN 0.119 nan 8.210 nan 0.000 0.414 163 H N 1.560 120.661 119.070 0.051 0.000 2.343 163 H HA 0.060 4.658 4.556 0.071 0.000 0.303 163 H C 1.887 177.212 175.328 -0.004 0.000 1.068 163 H CA 1.531 57.585 56.048 0.010 0.000 1.359 163 H CB -0.489 29.280 29.762 0.013 0.000 1.402 163 H HN 0.430 nan 8.280 nan 0.000 0.515 164 N N 0.359 119.135 118.700 0.128 0.000 2.368 164 N HA -0.040 4.743 4.740 0.071 0.000 0.178 164 N C 1.739 177.250 175.510 0.001 0.000 1.021 164 N CA 0.546 53.636 53.050 0.067 0.000 0.875 164 N CB 0.201 38.736 38.487 0.080 0.000 1.020 164 N HN 0.468 nan 8.380 nan 0.000 0.433 165 E N 0.222 120.376 120.200 -0.076 0.000 2.140 165 E HA 0.090 4.482 4.350 0.071 0.000 0.191 165 E C 1.121 177.596 176.600 -0.207 0.000 0.973 165 E CA 0.675 56.981 56.400 -0.156 0.000 0.829 165 E CB 0.328 29.885 29.700 -0.239 0.000 0.781 165 E HN 0.026 nan 8.360 nan 0.000 0.466 166 K N 0.246 120.482 120.400 -0.273 0.000 2.360 166 K HA 0.085 4.448 4.320 0.071 0.000 0.196 166 K C 0.225 176.829 176.600 0.007 0.000 1.049 166 K CA 0.038 56.222 56.287 -0.171 0.000 1.049 166 K CB 0.394 32.714 32.500 -0.300 0.000 0.881 166 K HN -0.016 nan 8.250 nan 0.000 0.542 167 N N 0.852 119.564 118.700 0.020 0.000 2.754 167 N HA -0.185 4.597 4.740 0.071 0.000 0.248 167 N C -1.222 174.319 175.510 0.051 0.000 1.093 167 N CA 0.377 53.472 53.050 0.074 0.000 0.699 167 N CB -1.404 37.152 38.487 0.115 0.000 1.016 167 N HN 0.191 nan 8.380 nan 0.000 0.552 168 I N -0.128 120.437 120.570 -0.009 0.000 2.433 168 I HA 0.299 4.511 4.170 0.071 0.000 0.292 168 I C 0.331 176.498 176.117 0.084 0.000 1.001 168 I CA -0.947 60.284 61.300 -0.115 0.000 1.119 168 I CB 1.701 39.561 38.000 -0.234 0.000 1.289 168 I HN 0.215 nan 8.210 nan 0.000 0.438 169 C N 5.728 125.050 119.300 0.037 0.000 2.307 169 C HA 0.289 4.792 4.460 0.071 0.000 0.340 169 C C 1.637 176.727 174.990 0.166 0.000 1.275 169 C CA -0.177 58.902 59.018 0.101 0.000 1.811 169 C CB -0.138 27.609 27.740 0.012 0.000 2.372 169 C HN 0.969 nan 8.230 nan 0.000 0.531 170 H N 2.774 121.950 119.070 0.177 0.000 2.357 170 H HA 0.015 4.613 4.556 0.071 0.000 0.301 170 H C 1.920 177.318 175.328 0.118 0.000 1.082 170 H CA 2.255 58.421 56.048 0.196 0.000 1.342 170 H CB 0.068 29.961 29.762 0.219 0.000 1.389 170 H HN 0.839 nan 8.280 nan 0.000 0.511 171 R N -1.093 119.549 120.500 0.238 0.000 3.840 171 R HA -0.172 4.211 4.340 0.071 0.000 0.464 171 R C -0.850 175.549 176.300 0.164 0.000 0.986 171 R CA 1.221 57.415 56.100 0.157 0.000 1.305 171 R CB -1.556 28.791 30.300 0.080 0.000 1.950 171 R HN 0.543 nan 8.270 nan 0.000 0.526 172 D N -0.648 119.933 120.400 0.301 0.000 3.279 172 D HA 0.126 4.809 4.640 0.071 0.000 0.336 172 D C -0.989 175.430 176.300 0.198 0.000 1.512 172 D CA -0.041 54.062 54.000 0.172 0.000 0.754 172 D CB 0.601 41.423 40.800 0.038 0.000 1.278 172 D HN 0.024 nan 8.370 nan 0.000 0.553 173 V N 2.870 122.895 119.914 0.185 0.000 2.425 173 V HA 0.170 4.332 4.120 0.071 0.000 0.276 173 V C 0.596 176.596 176.094 -0.156 0.000 1.017 173 V CA 0.533 62.812 62.300 -0.036 0.000 1.062 173 V CB -0.125 31.766 31.823 0.114 0.000 0.997 173 V HN 0.230 nan 8.190 nan 0.000 0.476 174 K N 4.236 124.473 120.400 -0.272 0.000 2.536 174 K HA 0.559 4.921 4.320 0.071 0.000 0.269 174 K C -2.831 173.669 176.600 -0.166 0.000 0.965 174 K CA -1.932 54.088 56.287 -0.446 0.000 0.860 174 K CB 1.856 33.725 32.500 -1.051 0.000 1.423 174 K HN 0.032 nan 8.250 nan 0.000 0.438 175 P HA -0.326 nan 4.420 nan 0.000 0.217 175 P C 1.457 178.772 177.300 0.025 0.000 1.158 175 P CA 2.380 65.495 63.100 0.025 0.000 0.887 175 P CB -0.002 31.773 31.700 0.124 0.000 0.792 176 S N -2.025 113.698 115.700 0.039 0.000 2.469 176 S HA -0.118 4.395 4.470 0.071 0.000 0.238 176 S C 1.567 176.149 174.600 -0.030 0.000 0.998 176 S CA 1.155 59.365 58.200 0.017 0.000 0.957 176 S CB -1.007 62.204 63.200 0.019 0.000 0.764 176 S HN 0.079 nan 8.310 nan 0.000 0.514 177 N N 0.832 119.491 118.700 -0.067 0.000 2.236 177 N HA 0.286 5.069 4.740 0.071 0.000 0.196 177 N C -0.517 174.925 175.510 -0.114 0.000 1.114 177 N CA 0.086 53.080 53.050 -0.093 0.000 0.859 177 N CB 0.358 38.787 38.487 -0.098 0.000 0.982 177 N HN 0.444 nan 8.380 nan 0.000 0.493 178 I N 2.306 122.824 120.570 -0.088 0.000 2.306 178 I HA 0.289 4.502 4.170 0.071 0.000 0.288 178 I C 0.027 176.114 176.117 -0.051 0.000 1.036 178 I CA -0.346 60.905 61.300 -0.081 0.000 1.221 178 I CB 0.395 38.349 38.000 -0.075 0.000 1.385 178 I HN -0.233 nan 8.210 nan 0.000 0.472 179 L N 6.240 127.431 121.223 -0.053 0.000 2.334 179 L HA 0.602 4.985 4.340 0.071 0.000 0.275 179 L C -0.016 176.830 176.870 -0.039 0.000 1.036 179 L CA -0.415 54.397 54.840 -0.047 0.000 0.807 179 L CB 2.044 44.066 42.059 -0.062 0.000 1.231 179 L HN 0.538 nan 8.230 nan 0.000 0.438 180 M N 2.690 122.267 119.600 -0.039 0.000 2.393 180 M HA 0.305 4.827 4.480 0.071 0.000 0.316 180 M C -1.219 175.033 176.300 -0.079 0.000 1.087 180 M CA -0.699 54.582 55.300 -0.032 0.000 0.937 180 M CB 2.120 34.729 32.600 0.016 0.000 1.668 180 M HN 0.701 nan 8.290 nan 0.000 0.438 181 D N 3.328 123.673 120.400 -0.091 0.000 2.529 181 D HA 0.205 4.887 4.640 0.071 0.000 0.273 181 D C 0.518 176.731 176.300 -0.146 0.000 1.197 181 D CA -0.448 53.463 54.000 -0.149 0.000 1.070 181 D CB 0.524 41.234 40.800 -0.151 0.000 1.134 181 D HN 0.714 nan 8.370 nan 0.000 0.590 182 K N -0.583 119.671 120.400 -0.244 0.000 2.211 182 K HA -0.073 4.290 4.320 0.071 0.000 0.203 182 K C 0.609 177.088 176.600 -0.203 0.000 1.050 182 K CA 0.815 56.914 56.287 -0.313 0.000 0.945 182 K CB -0.329 31.707 32.500 -0.774 0.000 0.732 182 K HN 0.191 nan 8.250 nan 0.000 0.451 183 N N 0.535 119.137 118.700 -0.164 0.000 2.336 183 N HA 0.040 4.822 4.740 0.071 0.000 0.189 183 N C 0.619 176.093 175.510 -0.061 0.000 1.113 183 N CA 0.936 53.920 53.050 -0.111 0.000 0.858 183 N CB 1.155 39.577 38.487 -0.109 0.000 0.970 183 N HN 0.568 nan 8.380 nan 0.000 0.471 184 G N 1.319 110.092 108.800 -0.044 0.000 2.131 184 G HA2 -0.265 3.738 3.960 0.071 0.000 0.223 184 G HA3 -0.265 3.738 3.960 0.071 0.000 0.223 184 G C -0.088 174.807 174.900 -0.008 0.000 0.990 184 G CA -0.454 44.643 45.100 -0.004 0.000 0.671 184 G HN 0.285 nan 8.290 nan 0.000 0.521 185 R N -0.460 120.022 120.500 -0.031 0.000 2.441 185 R HA 0.589 4.972 4.340 0.071 0.000 0.284 185 R C -0.341 175.951 176.300 -0.014 0.000 1.070 185 R CA -0.460 55.623 56.100 -0.028 0.000 1.047 185 R CB 1.944 32.208 30.300 -0.059 0.000 1.016 185 R HN 0.074 nan 8.270 nan 0.000 0.477 186 V N 3.441 123.364 119.914 0.015 0.000 2.540 186 V HA 0.334 4.497 4.120 0.071 0.000 0.302 186 V C -0.519 175.593 176.094 0.031 0.000 1.035 186 V CA -0.711 61.598 62.300 0.015 0.000 0.873 186 V CB 1.866 33.697 31.823 0.015 0.000 0.992 186 V HN 0.688 nan 8.190 nan 0.000 0.428 187 K N 4.255 124.657 120.400 0.003 0.000 2.443 187 K HA 0.522 4.885 4.320 0.071 0.000 0.252 187 K C -1.216 175.376 176.600 -0.014 0.000 0.933 187 K CA -0.971 55.328 56.287 0.019 0.000 0.792 187 K CB 2.618 35.126 32.500 0.013 0.000 1.185 187 K HN 0.429 nan 8.250 nan 0.000 0.425 188 L N 2.756 123.981 121.223 0.004 0.000 2.455 188 L HA 0.144 4.527 4.340 0.071 0.000 0.272 188 L C -0.145 176.675 176.870 -0.083 0.000 1.174 188 L CA 1.078 55.879 54.840 -0.066 0.000 0.869 188 L CB 0.442 42.494 42.059 -0.013 0.000 1.130 188 L HN 0.859 nan 8.230 nan 0.000 0.474 189 S N 2.197 117.748 115.700 -0.248 0.000 2.776 189 S HA 0.571 5.084 4.470 0.071 0.000 0.292 189 S C -0.724 173.611 174.600 -0.442 0.000 1.187 189 S CA -0.579 57.412 58.200 -0.348 0.000 0.834 189 S CB 1.090 64.168 63.200 -0.204 0.000 1.199 189 S HN 0.774 nan 8.310 nan 0.000 0.514 190 D N -0.288 119.900 120.400 -0.353 0.000 4.028 190 D HA -0.169 4.514 4.640 0.071 0.000 0.233 190 D C -0.914 175.145 176.300 -0.401 0.000 1.080 190 D CA 0.499 54.380 54.000 -0.198 0.000 1.181 190 D CB -1.321 39.434 40.800 -0.075 0.000 0.815 190 D HN 0.538 nan 8.370 nan 0.000 0.401 191 F N 1.196 121.149 119.950 0.004 0.000 2.819 191 F HA 0.383 4.953 4.527 0.071 0.000 0.294 191 F C 2.142 177.891 175.800 -0.085 0.000 1.166 191 F CA -0.021 57.897 58.000 -0.138 0.000 1.374 191 F CB 0.615 39.586 39.000 -0.048 0.000 0.956 191 F HN 0.383 nan 8.300 nan 0.000 0.509 192 G N -0.436 108.402 108.800 0.064 0.000 2.534 192 G HA2 -0.148 3.854 3.960 0.071 0.000 0.217 192 G HA3 -0.148 3.854 3.960 0.071 0.000 0.217 192 G C 1.467 176.390 174.900 0.038 0.000 1.128 192 G CA 0.605 45.767 45.100 0.104 0.000 0.784 192 G HN 0.180 nan 8.290 nan 0.000 0.542 193 E N 0.043 120.226 120.200 -0.029 0.000 2.526 193 E HA 0.237 4.630 4.350 0.071 0.000 0.208 193 E C 0.681 177.259 176.600 -0.036 0.000 0.997 193 E CA -0.223 56.161 56.400 -0.027 0.000 0.961 193 E CB 0.530 30.212 29.700 -0.031 0.000 1.030 193 E HN 0.153 nan 8.360 nan 0.000 0.483 194 S N 0.986 116.654 115.700 -0.054 0.000 2.576 194 S HA 0.289 4.801 4.470 0.071 0.000 0.276 194 S C 0.033 174.599 174.600 -0.056 0.000 1.339 194 S CA -0.099 58.075 58.200 -0.042 0.000 1.039 194 S CB 0.981 64.197 63.200 0.027 0.000 0.902 194 S HN 0.058 nan 8.310 nan 0.000 0.516 195 E N 0.236 120.394 120.200 -0.071 0.000 2.367 195 E HA 0.302 4.694 4.350 0.071 0.000 0.273 195 E C -1.563 174.960 176.600 -0.129 0.000 0.903 195 E CA -0.657 55.706 56.400 -0.062 0.000 0.764 195 E CB 1.380 31.081 29.700 0.002 0.000 1.252 195 E HN 0.546 nan 8.360 nan 0.000 0.446 196 Y N 1.634 121.929 120.300 -0.008 0.000 2.402 196 Y HA 0.145 4.736 4.550 0.068 0.000 0.333 196 Y C 0.715 176.605 175.900 -0.016 0.000 1.076 196 Y CA -0.056 58.036 58.100 -0.013 0.000 1.299 196 Y CB 0.477 38.919 38.460 -0.029 0.000 1.197 196 Y HN 0.274 nan 8.280 nan 0.000 0.517 197 M N 2.854 122.519 119.600 0.109 0.000 2.226 197 M HA 0.278 4.800 4.480 0.071 0.000 0.324 197 M C -0.721 175.608 176.300 0.048 0.000 1.112 197 M CA -0.208 55.123 55.300 0.050 0.000 1.176 197 M CB 0.501 33.109 32.600 0.014 0.000 1.430 197 M HN 0.261 nan 8.290 nan 0.000 0.462 198 V N 1.748 121.668 119.914 0.010 0.000 2.376 198 V HA 0.173 4.335 4.120 0.071 0.000 0.287 198 V C -0.687 175.396 176.094 -0.018 0.000 1.015 198 V CA -0.605 61.692 62.300 -0.005 0.000 0.834 198 V CB 1.288 33.101 31.823 -0.018 0.000 1.001 198 V HN 0.922 nan 8.190 nan 0.000 0.428 199 D N 4.830 125.221 120.400 -0.014 0.000 2.689 199 D HA -0.185 4.497 4.640 0.071 0.000 0.237 199 D C 1.092 177.379 176.300 -0.022 0.000 1.148 199 D CA 1.120 55.109 54.000 -0.018 0.000 0.656 199 D CB -0.506 40.279 40.800 -0.025 0.000 1.050 199 D HN 0.904 nan 8.370 nan 0.000 0.426 200 K N -3.315 117.074 120.400 -0.018 0.000 3.584 200 K HA -0.298 4.064 4.320 0.071 0.000 0.300 200 K C 0.707 177.285 176.600 -0.036 0.000 1.285 200 K CA 1.833 58.101 56.287 -0.032 0.000 1.008 200 K CB -1.441 31.038 32.500 -0.035 0.000 1.271 200 K HN 0.656 nan 8.250 nan 0.000 0.447 201 K N 1.963 122.343 120.400 -0.033 0.000 2.144 201 K HA 0.501 4.863 4.320 0.071 0.000 0.270 201 K C 0.359 176.945 176.600 -0.024 0.000 1.005 201 K CA -0.674 55.589 56.287 -0.040 0.000 0.932 201 K CB 0.804 33.258 32.500 -0.077 0.000 1.021 201 K HN 0.222 nan 8.250 nan 0.000 0.462 202 I N -0.296 120.275 120.570 0.003 0.000 2.607 202 I HA 0.301 4.514 4.170 0.071 0.000 0.305 202 I C 0.988 177.089 176.117 -0.027 0.000 0.995 202 I CA -1.179 60.133 61.300 0.020 0.000 1.148 202 I CB 1.646 39.696 38.000 0.084 0.000 1.323 202 I HN 0.626 nan 8.210 nan 0.000 0.461 203 K N 2.981 123.363 120.400 -0.030 0.000 1.977 203 K HA -0.046 4.317 4.320 0.071 0.000 0.231 203 K C 0.684 177.219 176.600 -0.109 0.000 1.040 203 K CA 1.927 58.173 56.287 -0.068 0.000 1.029 203 K CB -0.595 31.880 32.500 -0.042 0.000 0.737 203 K HN 1.075 nan 8.250 nan 0.000 0.446 204 G N -0.361 108.396 108.800 -0.073 0.000 1.834 204 G HA2 0.221 4.224 3.960 0.071 0.000 0.247 204 G HA3 0.221 4.224 3.960 0.071 0.000 0.247 204 G C -0.866 173.881 174.900 -0.256 0.000 1.691 204 G CA -0.093 44.951 45.100 -0.094 0.000 0.922 204 G HN 0.434 nan 8.290 nan 0.000 0.682 205 S N 0.314 115.619 115.700 -0.658 0.000 3.516 205 S HA -0.061 4.451 4.470 0.071 0.000 0.562 205 S C -0.064 174.446 174.600 -0.149 0.000 0.655 205 S CA 1.594 59.419 58.200 -0.626 0.000 1.400 205 S CB -0.703 62.207 63.200 -0.484 0.000 0.946 205 S HN 2.304 nan 8.310 nan 0.000 0.871 206 R N 2.703 123.223 120.500 0.034 0.000 2.725 206 R HA 0.590 4.972 4.340 0.071 0.000 0.254 206 R C 0.230 176.617 176.300 0.144 0.000 1.076 206 R CA 0.148 56.294 56.100 0.077 0.000 0.940 206 R CB 0.711 31.029 30.300 0.031 0.000 1.260 206 R HN 1.927 nan 8.270 nan 0.000 0.466 207 G N 0.942 109.789 108.800 0.077 0.000 2.250 207 G HA2 -0.020 3.982 3.960 0.071 0.000 0.252 207 G HA3 -0.020 3.982 3.960 0.071 0.000 0.252 207 G C -1.456 173.431 174.900 -0.022 0.000 1.325 207 G CA -0.371 44.765 45.100 0.060 0.000 1.091 207 G HN 0.563 nan 8.290 nan 0.000 0.476 208 T N 1.268 115.837 114.554 0.026 0.000 2.758 208 T HA 0.514 4.906 4.350 0.071 0.000 0.285 208 T C 0.976 175.808 174.700 0.220 0.000 0.981 208 T CA -0.165 61.936 62.100 0.001 0.000 0.965 208 T CB 1.165 70.050 68.868 0.029 0.000 0.927 208 T HN 0.425 nan 8.240 nan 0.000 0.448 209 Y N 2.124 122.623 120.300 0.333 0.000 2.102 209 Y HA -0.216 4.377 4.550 0.072 0.000 0.280 209 Y C 2.553 178.732 175.900 0.466 0.000 1.178 209 Y CA 1.358 59.718 58.100 0.433 0.000 1.146 209 Y CB -0.387 38.380 38.460 0.511 0.000 0.968 209 Y HN 0.662 nan 8.280 nan 0.000 0.504 210 E N -0.973 119.564 120.200 0.561 0.000 2.511 210 E HA -0.097 4.295 4.350 0.071 0.000 0.196 210 E C 0.784 177.553 176.600 0.281 0.000 1.066 210 E CA 0.725 57.359 56.400 0.390 0.000 0.871 210 E CB -0.599 29.236 29.700 0.225 0.000 0.863 210 E HN 0.488 nan 8.360 nan 0.000 0.520 211 F N 0.598 120.758 119.950 0.351 0.000 2.678 211 F HA 0.339 4.910 4.527 0.072 0.000 0.305 211 F C 0.952 176.997 175.800 0.408 0.000 1.090 211 F CA -0.261 57.964 58.000 0.375 0.000 1.272 211 F CB 0.231 39.360 39.000 0.215 0.000 1.060 211 F HN -0.164 nan 8.300 nan 0.000 0.576 212 M N 3.036 122.844 119.600 0.347 0.000 2.211 212 M HA 0.230 4.753 4.480 0.071 0.000 0.356 212 M C -2.183 173.686 176.300 -0.718 0.000 1.216 212 M CA -1.697 53.478 55.300 -0.209 0.000 1.134 212 M CB 0.651 33.154 32.600 -0.161 0.000 1.564 212 M HN -0.256 nan 8.290 nan 0.000 0.463 213 P HA 0.183 nan 4.420 nan 0.000 0.274 213 P C -2.441 174.285 177.300 -0.956 0.000 1.237 213 P CA -1.338 60.727 63.100 -1.725 0.000 0.793 213 P CB -0.069 30.903 31.700 -1.213 0.000 0.977 214 P HA -0.223 nan 4.420 nan 0.000 0.217 214 P C 1.281 178.575 177.300 -0.011 0.000 1.151 214 P CA 1.721 64.747 63.100 -0.124 0.000 0.849 214 P CB -0.149 31.474 31.700 -0.128 0.000 0.787 215 E N -1.322 118.777 120.200 -0.169 0.000 2.136 215 E HA -0.223 4.169 4.350 0.071 0.000 0.202 215 E C 1.637 178.210 176.600 -0.045 0.000 1.019 215 E CA 1.294 57.670 56.400 -0.039 0.000 0.819 215 E CB -1.159 28.525 29.700 -0.026 0.000 0.739 215 E HN 0.258 nan 8.360 nan 0.000 0.458 216 F N -0.869 118.657 119.950 -0.707 0.000 2.408 216 F HA -0.069 4.501 4.527 0.070 0.000 0.300 216 F C 1.091 176.352 175.800 -0.897 0.000 1.090 216 F CA 0.577 58.004 58.000 -0.955 0.000 1.427 216 F CB -0.466 37.813 39.000 -1.202 0.000 1.070 216 F HN 0.006 nan 8.300 nan 0.000 0.549 217 F N -1.334 118.576 119.950 -0.067 0.000 2.639 217 F HA 0.228 4.798 4.527 0.071 0.000 0.300 217 F C 1.126 176.900 175.800 -0.042 0.000 1.109 217 F CA -0.211 57.733 58.000 -0.093 0.000 1.335 217 F CB -0.550 38.366 39.000 -0.141 0.000 1.014 217 F HN -0.321 nan 8.300 nan 0.000 0.537 218 S N -0.364 115.386 115.700 0.083 0.000 2.677 218 S HA 0.199 4.712 4.470 0.071 0.000 0.290 218 S C 1.040 175.667 174.600 0.046 0.000 1.124 218 S CA -0.689 57.557 58.200 0.076 0.000 1.017 218 S CB 0.681 63.935 63.200 0.090 0.000 1.215 218 S HN 0.269 nan 8.310 nan 0.000 0.524 219 N N 0.419 119.138 118.700 0.032 0.000 2.467 219 N HA 0.003 4.785 4.740 0.071 0.000 0.184 219 N C 1.103 176.607 175.510 -0.010 0.000 1.106 219 N CA -0.003 53.051 53.050 0.006 0.000 0.892 219 N CB 0.155 38.642 38.487 -0.001 0.000 0.969 219 N HN 0.383 nan 8.380 nan 0.000 0.454 220 E N 0.647 120.856 120.200 0.014 0.000 2.038 220 E HA -0.239 4.153 4.350 0.071 0.000 0.195 220 E C 1.387 177.887 176.600 -0.167 0.000 1.000 220 E CA 1.107 57.484 56.400 -0.039 0.000 0.803 220 E CB -0.218 29.497 29.700 0.026 0.000 0.750 220 E HN 0.266 nan 8.360 nan 0.000 0.448 221 S N -1.927 113.626 115.700 -0.244 0.000 1.961 221 S HA -0.174 4.339 4.470 0.071 0.000 0.239 221 S C 0.241 174.400 174.600 -0.735 0.000 1.051 221 S CA 1.322 59.297 58.200 -0.375 0.000 1.476 221 S CB -1.160 61.908 63.200 -0.219 0.000 1.861 221 S HN 0.188 nan 8.310 nan 0.000 0.559 222 S N 0.450 115.662 115.700 -0.814 0.000 2.548 222 S HA 0.828 5.340 4.470 0.071 0.000 0.286 222 S C -1.446 172.640 174.600 -0.858 0.000 1.098 222 S CA -0.391 57.296 58.200 -0.855 0.000 0.930 222 S CB 1.492 64.464 63.200 -0.379 0.000 1.070 222 S HN 0.516 nan 8.310 nan 0.000 0.480 223 Y N 0.217 120.492 120.300 -0.042 0.000 2.534 223 Y HA 0.440 5.032 4.550 0.070 0.000 0.345 223 Y C -0.116 175.778 175.900 -0.010 0.000 1.031 223 Y CA -1.309 56.792 58.100 0.001 0.000 1.022 223 Y CB 0.845 39.359 38.460 0.090 0.000 1.292 223 Y HN 0.631 nan 8.280 nan 0.000 0.459 224 N N 1.067 119.841 118.700 0.124 0.000 2.427 224 N HA 0.143 4.925 4.740 0.071 0.000 0.269 224 N C 1.251 176.769 175.510 0.012 0.000 1.235 224 N CA 0.846 53.916 53.050 0.034 0.000 0.934 224 N CB 0.859 39.350 38.487 0.006 0.000 1.121 224 N HN 0.935 nan 8.380 nan 0.000 0.480 225 G N 3.281 112.061 108.800 -0.034 0.000 2.574 225 G HA2 -0.389 3.614 3.960 0.071 0.000 0.220 225 G HA3 -0.389 3.614 3.960 0.071 0.000 0.220 225 G C 1.421 176.152 174.900 -0.281 0.000 1.173 225 G CA 1.083 46.120 45.100 -0.106 0.000 0.772 225 G HN 0.743 nan 8.290 nan 0.000 0.585 226 A N 0.635 123.197 122.820 -0.430 0.000 1.873 226 A HA -0.100 4.263 4.320 0.071 0.000 0.218 226 A C 2.387 179.826 177.584 -0.241 0.000 1.193 226 A CA 2.322 54.015 52.037 -0.575 0.000 0.629 226 A CB -0.353 18.434 19.000 -0.354 0.000 0.826 226 A HN 0.280 nan 8.150 nan 0.000 0.447 227 K N -0.255 120.081 120.400 -0.107 0.000 2.211 227 K HA -0.023 4.339 4.320 0.071 0.000 0.203 227 K C 1.956 178.574 176.600 0.030 0.000 1.050 227 K CA 1.129 57.409 56.287 -0.013 0.000 0.945 227 K CB -0.912 31.594 32.500 0.010 0.000 0.732 227 K HN 0.386 nan 8.250 nan 0.000 0.451 228 V N 2.130 122.039 119.914 -0.009 0.000 2.295 228 V HA -0.226 3.936 4.120 0.071 0.000 0.246 228 V C 1.777 177.910 176.094 0.064 0.000 1.049 228 V CA 1.923 64.220 62.300 -0.005 0.000 1.024 228 V CB -0.354 31.481 31.823 0.020 0.000 0.648 228 V HN 0.234 nan 8.190 nan 0.000 0.447 229 D N -0.175 120.210 120.400 -0.026 0.000 2.178 229 D HA -0.094 4.588 4.640 0.071 0.000 0.202 229 D C 2.155 178.531 176.300 0.127 0.000 0.974 229 D CA 0.931 54.897 54.000 -0.057 0.000 0.841 229 D CB -0.082 40.424 40.800 -0.490 0.000 0.953 229 D HN 0.264 nan 8.370 nan 0.000 0.478 230 I N -0.191 120.454 120.570 0.125 0.000 2.127 230 I HA -0.242 3.971 4.170 0.071 0.000 0.241 230 I C 2.383 178.713 176.117 0.354 0.000 1.075 230 I CA 0.826 62.308 61.300 0.303 0.000 1.334 230 I CB -1.269 36.800 38.000 0.115 0.000 1.040 230 I HN 0.163 nan 8.210 nan 0.000 0.405 231 W N 1.890 123.255 121.300 0.108 0.000 2.321 231 W HA -0.257 4.445 4.660 0.070 0.000 0.306 231 W C 2.958 179.560 176.519 0.137 0.000 1.217 231 W CA 2.347 59.750 57.345 0.096 0.000 1.257 231 W CB -0.246 29.218 29.460 0.006 0.000 1.145 231 W HN -0.004 nan 8.180 nan 0.000 0.509 232 S N -0.164 115.776 115.700 0.401 0.000 2.406 232 S HA -0.161 4.352 4.470 0.071 0.000 0.228 232 S C 1.610 176.371 174.600 0.269 0.000 1.020 232 S CA 1.174 59.607 58.200 0.388 0.000 0.965 232 S CB -0.602 62.833 63.200 0.392 0.000 0.798 232 S HN 0.196 nan 8.310 nan 0.000 0.488 233 L N 2.027 123.412 121.223 0.269 0.000 2.141 233 L HA 0.111 4.494 4.340 0.071 0.000 0.209 233 L C 2.172 178.995 176.870 -0.077 0.000 1.094 233 L CA 1.557 56.490 54.840 0.155 0.000 0.763 233 L CB -1.299 40.939 42.059 0.297 0.000 0.908 233 L HN 0.291 nan 8.230 nan 0.000 0.437 234 G N 0.068 108.820 108.800 -0.079 0.000 2.421 234 G HA2 -0.228 3.775 3.960 0.071 0.000 0.216 234 G HA3 -0.228 3.775 3.960 0.071 0.000 0.216 234 G C 1.524 176.178 174.900 -0.409 0.000 1.171 234 G CA 0.991 45.880 45.100 -0.351 0.000 0.775 234 G HN 0.337 nan 8.290 nan 0.000 0.543 235 I N 1.185 121.507 120.570 -0.413 0.000 2.127 235 I HA -0.195 4.017 4.170 0.071 0.000 0.241 235 I C 3.037 179.023 176.117 -0.219 0.000 1.075 235 I CA 0.848 61.892 61.300 -0.425 0.000 1.334 235 I CB -1.571 36.098 38.000 -0.552 0.000 1.040 235 I HN 0.195 nan 8.210 nan 0.000 0.405 236 C N 0.685 119.956 119.300 -0.047 0.000 2.401 236 C HA -0.201 4.301 4.460 0.071 0.000 0.276 236 C C 2.970 177.837 174.990 -0.204 0.000 1.233 236 C CA 0.562 59.552 59.018 -0.048 0.000 1.753 236 C CB -1.306 26.426 27.740 -0.014 0.000 2.029 236 C HN 0.496 nan 8.230 nan 0.000 0.478 237 L N -0.767 120.259 121.223 -0.329 0.000 1.989 237 L HA -0.234 4.149 4.340 0.071 0.000 0.211 237 L C 2.556 179.040 176.870 -0.643 0.000 1.071 237 L CA 2.108 56.612 54.840 -0.561 0.000 0.749 237 L CB -0.631 40.957 42.059 -0.786 0.000 0.890 237 L HN 0.462 nan 8.230 nan 0.000 0.431 238 Y N -0.409 119.565 120.300 -0.543 0.000 2.165 238 Y HA -0.293 4.300 4.550 0.071 0.000 0.286 238 Y C 2.344 178.171 175.900 -0.122 0.000 1.155 238 Y CA 1.965 59.890 58.100 -0.292 0.000 1.164 238 Y CB -0.119 38.172 38.460 -0.281 0.000 0.978 238 Y HN -0.060 nan 8.280 nan 0.000 0.513 239 V N 0.435 120.355 119.914 0.011 0.000 2.343 239 V HA -0.368 3.795 4.120 0.071 0.000 0.247 239 V C 2.293 178.321 176.094 -0.109 0.000 1.051 239 V CA 2.217 64.448 62.300 -0.114 0.000 1.036 239 V CB -0.562 30.981 31.823 -0.468 0.000 0.654 239 V HN 0.501 nan 8.190 nan 0.000 0.451 240 M N -1.505 118.020 119.600 -0.126 0.000 2.296 240 M HA -0.106 4.417 4.480 0.071 0.000 0.265 240 M C 2.147 178.522 176.300 0.125 0.000 1.064 240 M CA 1.943 57.231 55.300 -0.021 0.000 1.109 240 M CB -0.380 32.189 32.600 -0.052 0.000 1.396 240 M HN 0.325 nan 8.290 nan 0.000 0.430 241 F N -1.382 118.390 119.950 -0.296 0.000 2.128 241 F HA -0.206 4.363 4.527 0.071 0.000 0.295 241 F C 1.554 176.936 175.800 -0.696 0.000 1.100 241 F CA 0.833 58.469 58.000 -0.606 0.000 1.260 241 F CB 0.006 38.428 39.000 -0.965 0.000 1.009 241 F HN 0.071 nan 8.300 nan 0.000 0.476 242 Y N -1.625 118.693 120.300 0.030 0.000 2.445 242 Y HA 0.178 4.771 4.550 0.071 0.000 0.247 242 Y C 0.527 176.575 175.900 0.247 0.000 1.129 242 Y CA -0.378 57.757 58.100 0.057 0.000 1.251 242 Y CB 0.087 38.539 38.460 -0.014 0.000 1.176 242 Y HN -0.028 nan 8.280 nan 0.000 0.522 243 N N 0.214 119.093 118.700 0.298 0.000 2.753 243 N HA -0.169 4.614 4.740 0.071 0.000 0.251 243 N C -0.925 174.849 175.510 0.440 0.000 1.097 243 N CA 0.839 54.016 53.050 0.211 0.000 0.786 243 N CB -1.295 37.097 38.487 -0.157 0.000 1.137 243 N HN 0.221 nan 8.380 nan 0.000 0.566 244 V N -0.550 119.641 119.914 0.461 0.000 3.087 244 V HA 0.536 4.699 4.120 0.071 0.000 0.306 244 V C -0.531 175.804 176.094 0.401 0.000 1.187 244 V CA -0.861 61.780 62.300 0.569 0.000 0.999 244 V CB 2.530 34.651 31.823 0.496 0.000 1.049 244 V HN -0.123 nan 8.190 nan 0.000 0.431 245 V N 8.010 128.131 119.914 0.345 0.000 2.686 245 V HA 0.392 4.555 4.120 0.071 0.000 0.295 245 V C -1.303 174.649 176.094 -0.237 0.000 1.055 245 V CA -1.134 61.183 62.300 0.028 0.000 1.050 245 V CB 1.764 33.633 31.823 0.076 0.000 0.984 245 V HN 0.956 nan 8.190 nan 0.000 0.482 246 P HA -0.122 nan 4.420 nan 0.000 0.211 246 P C 1.386 178.318 177.300 -0.613 0.000 1.119 246 P CA 1.462 63.743 63.100 -1.364 0.000 0.815 246 P CB -0.015 30.457 31.700 -2.046 0.000 0.550 247 F N -0.924 118.787 119.950 -0.399 0.000 2.451 247 F HA -0.031 4.538 4.527 0.071 0.000 0.299 247 F C 1.956 177.671 175.800 -0.141 0.000 1.101 247 F CA -0.015 57.857 58.000 -0.214 0.000 1.436 247 F CB -1.608 37.300 39.000 -0.153 0.000 1.074 247 F HN -0.083 nan 8.300 nan 0.000 0.553 248 S N 1.856 117.756 115.700 0.334 0.000 2.415 248 S HA -0.043 4.469 4.470 0.071 0.000 0.236 248 S C 0.537 175.194 174.600 0.095 0.000 1.295 248 S CA 0.858 59.172 58.200 0.190 0.000 2.080 248 S CB -0.728 62.554 63.200 0.136 0.000 0.831 248 S HN 0.372 nan 8.310 nan 0.000 0.368 249 L N -0.758 120.530 121.223 0.109 0.000 0.588 249 L HA -0.172 4.211 4.340 0.071 0.000 0.356 249 L C -0.243 176.683 176.870 0.093 0.000 0.998 249 L CA -0.275 54.641 54.840 0.127 0.000 1.223 249 L CB -0.527 41.604 42.059 0.120 0.000 0.010 249 L HN 0.278 nan 8.230 nan 0.000 0.092 250 K N 1.420 121.889 120.400 0.115 0.000 2.230 250 K HA 0.537 4.900 4.320 0.071 0.000 0.253 250 K C 0.377 176.999 176.600 0.036 0.000 1.008 250 K CA 0.272 56.609 56.287 0.084 0.000 0.910 250 K CB 0.250 32.817 32.500 0.111 0.000 0.994 250 K HN 0.568 nan 8.250 nan 0.000 0.495 251 I N 1.270 121.848 120.570 0.013 0.000 4.719 251 I HA -0.351 3.862 4.170 0.071 0.000 0.126 251 I C -1.075 175.024 176.117 -0.030 0.000 1.154 251 I CA 0.561 61.855 61.300 -0.011 0.000 2.669 251 I CB -0.264 37.740 38.000 0.006 0.000 1.842 251 I HN 0.570 nan 8.210 nan 0.000 0.327 252 S N 5.930 121.590 115.700 -0.067 0.000 2.841 252 S HA 0.600 5.112 4.470 0.071 0.000 0.318 252 S C 0.286 174.769 174.600 -0.195 0.000 1.127 252 S CA -0.859 57.280 58.200 -0.102 0.000 0.883 252 S CB 1.697 64.843 63.200 -0.089 0.000 1.271 252 S HN 0.587 nan 8.310 nan 0.000 0.567 253 L N 1.470 122.521 121.223 -0.286 0.000 2.375 253 L HA 0.165 4.548 4.340 0.071 0.000 0.215 253 L C 2.067 178.512 176.870 -0.708 0.000 1.108 253 L CA 0.957 55.440 54.840 -0.595 0.000 0.830 253 L CB -0.507 41.134 42.059 -0.696 0.000 0.959 253 L HN 0.531 nan 8.230 nan 0.000 0.457 254 V N -0.620 119.089 119.914 -0.342 0.000 2.295 254 V HA -0.302 3.861 4.120 0.071 0.000 0.246 254 V C 2.450 178.429 176.094 -0.193 0.000 1.049 254 V CA 1.872 64.062 62.300 -0.184 0.000 1.024 254 V CB -0.508 31.261 31.823 -0.090 0.000 0.648 254 V HN 0.493 nan 8.190 nan 0.000 0.447 255 E N -0.262 119.824 120.200 -0.190 0.000 2.204 255 E HA -0.239 4.153 4.350 0.071 0.000 0.195 255 E C 2.092 178.564 176.600 -0.213 0.000 0.990 255 E CA 1.148 57.452 56.400 -0.160 0.000 0.821 255 E CB -0.021 29.610 29.700 -0.114 0.000 0.750 255 E HN 0.489 nan 8.360 nan 0.000 0.477 256 L N -0.428 120.600 121.223 -0.325 0.000 2.109 256 L HA -0.051 4.332 4.340 0.071 0.000 0.207 256 L C 1.694 178.373 176.870 -0.318 0.000 1.086 256 L CA 1.610 56.238 54.840 -0.353 0.000 0.760 256 L CB -0.362 41.428 42.059 -0.449 0.000 0.910 256 L HN 0.118 nan 8.230 nan 0.000 0.437 257 F N -1.120 118.639 119.950 -0.317 0.000 2.473 257 F HA 0.027 4.597 4.527 0.071 0.000 0.294 257 F C 2.022 177.481 175.800 -0.569 0.000 1.103 257 F CA -0.040 57.637 58.000 -0.539 0.000 1.442 257 F CB -0.225 38.637 39.000 -0.230 0.000 1.097 257 F HN 0.128 nan 8.300 nan 0.000 0.547 258 N N 0.858 119.456 118.700 -0.170 0.000 2.453 258 N HA -0.115 4.667 4.740 0.071 0.000 0.183 258 N C 1.046 176.413 175.510 -0.238 0.000 1.041 258 N CA 0.686 53.632 53.050 -0.174 0.000 0.900 258 N CB -0.278 38.145 38.487 -0.107 0.000 0.961 258 N HN 0.335 nan 8.380 nan 0.000 0.443 259 N N 0.956 119.457 118.700 -0.331 0.000 2.240 259 N HA 0.126 4.908 4.740 0.071 0.000 0.187 259 N C 1.954 177.094 175.510 -0.617 0.000 1.042 259 N CA 0.308 53.119 53.050 -0.397 0.000 0.861 259 N CB -0.410 37.834 38.487 -0.403 0.000 1.026 259 N HN 0.118 nan 8.380 nan 0.000 0.441 260 I N 1.801 121.814 120.570 -0.929 0.000 2.145 260 I HA -0.361 3.851 4.170 0.071 0.000 0.244 260 I C 2.424 178.246 176.117 -0.492 0.000 1.075 260 I CA 1.587 62.303 61.300 -0.973 0.000 1.332 260 I CB -0.349 37.160 38.000 -0.818 0.000 1.033 260 I HN 0.247 nan 8.210 nan 0.000 0.410 261 R N 0.084 120.265 120.500 -0.533 0.000 2.096 261 R HA -0.057 4.326 4.340 0.071 0.000 0.235 261 R C 0.918 177.155 176.300 -0.105 0.000 1.127 261 R CA 1.532 57.490 56.100 -0.237 0.000 0.968 261 R CB -0.504 29.691 30.300 -0.176 0.000 0.861 261 R HN 0.255 nan 8.270 nan 0.000 0.440 262 T N -0.252 114.229 114.554 -0.123 0.000 3.011 262 T HA 0.419 4.811 4.350 0.071 0.000 0.303 262 T C -1.858 172.823 174.700 -0.032 0.000 0.997 262 T CA -0.731 61.345 62.100 -0.041 0.000 1.007 262 T CB 0.930 69.780 68.868 -0.029 0.000 1.017 262 T HN 0.353 nan 8.240 nan 0.000 0.443 263 K N 4.177 124.600 120.400 0.038 0.000 3.123 263 K HA -0.009 4.353 4.320 0.071 0.000 0.378 263 K C -1.686 175.009 176.600 0.157 0.000 1.261 263 K CA -0.493 55.841 56.287 0.078 0.000 0.992 263 K CB 0.318 32.851 32.500 0.056 0.000 1.256 263 K HN 0.796 nan 8.250 nan 0.000 0.424 264 N N 3.821 122.596 118.700 0.124 0.000 2.455 264 N HA 0.278 5.060 4.740 0.071 0.000 0.280 264 N C -0.300 175.255 175.510 0.075 0.000 1.055 264 N CA -0.625 52.500 53.050 0.124 0.000 0.961 264 N CB 0.673 39.224 38.487 0.108 0.000 1.121 264 N HN 0.219 nan 8.380 nan 0.000 0.476 265 I N 1.099 121.671 120.570 0.004 0.000 2.588 265 I HA 0.015 4.227 4.170 0.071 0.000 0.283 265 I C 0.938 176.840 176.117 -0.359 0.000 1.119 265 I CA 0.256 61.376 61.300 -0.299 0.000 1.419 265 I CB 0.308 37.986 38.000 -0.537 0.000 1.394 265 I HN 0.393 nan 8.210 nan 0.000 0.562 266 E N 5.216 125.203 120.200 -0.356 0.000 2.227 266 E HA 0.244 4.637 4.350 0.071 0.000 0.282 266 E C -1.493 174.891 176.600 -0.360 0.000 1.015 266 E CA -0.588 55.688 56.400 -0.206 0.000 0.823 266 E CB 0.752 30.427 29.700 -0.042 0.000 1.081 266 E HN 0.532 nan 8.360 nan 0.000 0.396 267 Y N 5.213 125.545 120.300 0.054 0.000 2.837 267 Y HA 0.234 4.826 4.550 0.071 0.000 0.356 267 Y C -1.782 174.158 175.900 0.067 0.000 1.035 267 Y CA -1.485 56.660 58.100 0.075 0.000 1.165 267 Y CB 0.575 39.122 38.460 0.144 0.000 1.147 267 Y HN 0.502 nan 8.280 nan 0.000 0.628 268 P HA 0.274 nan 4.420 nan 0.000 0.343 268 P C -0.782 176.644 177.300 0.209 0.000 1.358 268 P CA -0.378 62.751 63.100 0.048 0.000 0.802 268 P CB 1.582 33.199 31.700 -0.137 0.000 1.886 269 L N -0.229 121.051 121.223 0.096 0.000 2.319 269 L HA 0.211 4.594 4.340 0.071 0.000 0.281 269 L C 0.800 177.674 176.870 0.006 0.000 1.005 269 L CA -0.359 54.528 54.840 0.078 0.000 0.828 269 L CB 1.020 43.061 42.059 -0.030 0.000 1.227 269 L HN 0.262 nan 8.230 nan 0.000 0.415 270 D N 1.068 121.380 120.400 -0.146 0.000 3.192 270 D HA -0.337 4.346 4.640 0.071 0.000 0.543 270 D C 0.945 177.003 176.300 -0.403 0.000 1.080 270 D CA 2.110 55.763 54.000 -0.578 0.000 1.545 270 D CB -0.128 40.058 40.800 -1.023 0.000 0.300 270 D HN 0.473 nan 8.370 nan 0.000 0.628 271 R N 0.746 121.092 120.500 -0.257 0.000 2.196 271 R HA 0.341 4.723 4.340 0.071 0.000 0.340 271 R C 0.377 176.671 176.300 -0.010 0.000 1.043 271 R CA 0.206 56.373 56.100 0.112 0.000 0.883 271 R CB 0.231 30.699 30.300 0.279 0.000 1.078 271 R HN 0.346 nan 8.270 nan 0.000 0.462 272 N N 1.096 119.760 118.700 -0.059 0.000 2.271 272 N HA -0.050 4.732 4.740 0.071 0.000 0.267 272 N C 0.248 175.576 175.510 -0.304 0.000 0.987 272 N CA -0.209 52.695 53.050 -0.244 0.000 0.824 272 N CB 0.449 38.704 38.487 -0.387 0.000 1.775 272 N HN 0.588 nan 8.380 nan 0.000 0.728 273 H N -0.883 118.225 119.070 0.065 0.000 2.556 273 H HA 0.080 4.679 4.556 0.071 0.000 0.268 273 H C 0.325 175.658 175.328 0.009 0.000 0.996 273 H CA 0.547 56.688 56.048 0.155 0.000 1.157 273 H CB 0.241 30.151 29.762 0.247 0.000 1.355 273 H HN 0.283 nan 8.280 nan 0.000 0.597 274 F N -0.123 119.663 119.950 -0.272 0.000 2.798 274 F HA 0.150 4.719 4.527 0.071 0.000 0.328 274 F C 1.822 177.384 175.800 -0.397 0.000 1.098 274 F CA -0.147 57.707 58.000 -0.244 0.000 1.172 274 F CB 0.507 39.530 39.000 0.038 0.000 1.072 274 F HN -0.055 nan 8.300 nan 0.000 0.555 275 L N -0.140 120.756 121.223 -0.545 0.000 2.275 275 L HA -0.205 4.178 4.340 0.071 0.000 0.215 275 L C 1.662 178.327 176.870 -0.341 0.000 1.119 275 L CA 1.823 56.440 54.840 -0.372 0.000 0.790 275 L CB -0.218 41.673 42.059 -0.279 0.000 0.919 275 L HN 0.288 nan 8.230 nan 0.000 0.443 276 Y N -2.448 117.802 120.300 -0.084 0.000 2.389 276 Y HA 0.251 4.844 4.550 0.071 0.000 0.292 276 Y C -0.299 175.499 175.900 -0.170 0.000 1.117 276 Y CA -0.711 57.328 58.100 -0.101 0.000 1.195 276 Y CB -2.404 36.018 38.460 -0.064 0.000 1.076 276 Y HN 0.095 nan 8.280 nan 0.000 0.548 277 P HA -0.231 nan 4.420 nan 0.000 0.215 277 P C 1.607 178.750 177.300 -0.261 0.000 1.157 277 P CA 1.478 64.384 63.100 -0.323 0.000 0.874 277 P CB -0.029 31.160 31.700 -0.852 0.000 0.790 278 L N -1.923 119.120 121.223 -0.299 0.000 2.675 278 L HA 0.082 4.464 4.340 0.071 0.000 0.238 278 L C 0.619 177.443 176.870 -0.078 0.000 1.155 278 L CA 0.453 55.202 54.840 -0.151 0.000 0.881 278 L CB -1.098 40.905 42.059 -0.093 0.000 1.008 278 L HN 0.012 nan 8.230 nan 0.000 0.443 289 F N 0.540 120.368 119.950 -0.202 0.000 2.693 289 F HA 0.637 5.207 4.527 0.071 0.000 0.309 289 F C -0.591 175.059 175.800 -0.249 0.000 1.129 289 F CA -1.234 56.613 58.000 -0.256 0.000 0.948 289 F CB 0.651 39.544 39.000 -0.179 0.000 1.315 289 F HN -0.078 nan 8.300 nan 0.000 0.447 290 L N 1.715 122.854 121.223 -0.141 0.000 2.603 290 L HA 0.666 5.049 4.340 0.071 0.000 0.173 290 L C 0.309 177.097 176.870 -0.137 0.000 1.087 290 L CA -0.231 54.453 54.840 -0.259 0.000 1.011 290 L CB 0.249 42.091 42.059 -0.362 0.000 1.695 290 L HN 0.921 nan 8.230 nan 0.000 0.494 291 S N -2.328 113.314 115.700 -0.097 0.000 2.548 291 S HA 0.270 4.783 4.470 0.071 0.000 0.278 291 S C 0.036 174.644 174.600 0.014 0.000 1.150 291 S CA -0.948 57.236 58.200 -0.027 0.000 0.907 291 S CB 1.243 64.416 63.200 -0.046 0.000 1.108 291 S HN 0.509 nan 8.310 nan 0.000 0.459 292 N N 2.032 120.749 118.700 0.028 0.000 2.271 292 N HA -0.279 4.504 4.740 0.071 0.000 0.192 292 N C 1.328 176.865 175.510 0.045 0.000 0.906 292 N CA 2.606 55.675 53.050 0.032 0.000 0.920 292 N CB -0.697 37.812 38.487 0.036 0.000 1.064 292 N HN 0.869 nan 8.380 nan 0.000 0.752 293 E N 0.381 120.640 120.200 0.098 0.000 2.118 293 E HA -0.122 4.270 4.350 0.071 0.000 0.195 293 E C 1.408 178.094 176.600 0.142 0.000 0.992 293 E CA 1.150 57.658 56.400 0.180 0.000 0.804 293 E CB -0.135 29.736 29.700 0.286 0.000 0.741 293 E HN 0.413 nan 8.360 nan 0.000 0.458 294 D N -0.154 120.351 120.400 0.176 0.000 2.117 294 D HA -0.133 4.550 4.640 0.071 0.000 0.197 294 D C 1.940 178.232 176.300 -0.012 0.000 0.987 294 D CA 0.931 55.002 54.000 0.119 0.000 0.829 294 D CB -0.136 40.716 40.800 0.086 0.000 0.961 294 D HN 0.259 nan 8.370 nan 0.000 0.460 295 I N 1.161 121.719 120.570 -0.021 0.000 2.353 295 I HA -0.179 4.033 4.170 0.071 0.000 0.248 295 I C 1.884 177.847 176.117 -0.257 0.000 1.119 295 I CA 0.679 61.885 61.300 -0.157 0.000 1.417 295 I CB -0.062 37.818 38.000 -0.200 0.000 1.078 295 I HN -0.180 nan 8.210 nan 0.000 0.421 296 D N 1.038 121.352 120.400 -0.143 0.000 2.108 296 D HA -0.261 4.421 4.640 0.071 0.000 0.190 296 D C 1.950 178.162 176.300 -0.148 0.000 0.995 296 D CA 1.581 55.521 54.000 -0.100 0.000 0.834 296 D CB -0.612 40.202 40.800 0.022 0.000 0.967 296 D HN 0.215 nan 8.370 nan 0.000 0.446 297 F N 1.388 121.100 119.950 -0.396 0.000 2.043 297 F HA -0.253 4.316 4.527 0.070 0.000 0.297 297 F C 2.263 177.853 175.800 -0.350 0.000 1.118 297 F CA 1.286 58.949 58.000 -0.562 0.000 1.202 297 F CB -0.582 37.755 39.000 -1.105 0.000 0.965 297 F HN -0.041 nan 8.300 nan 0.000 0.482 298 L N 0.889 121.877 121.223 -0.391 0.000 2.127 298 L HA -0.212 4.170 4.340 0.071 0.000 0.211 298 L C 2.131 178.874 176.870 -0.211 0.000 1.089 298 L CA 1.909 56.494 54.840 -0.426 0.000 0.757 298 L CB -0.915 40.902 42.059 -0.404 0.000 0.899 298 L HN 0.126 nan 8.230 nan 0.000 0.434 299 K N -0.801 119.466 120.400 -0.221 0.000 2.283 299 K HA -0.043 4.320 4.320 0.071 0.000 0.202 299 K C 1.959 178.509 176.600 -0.084 0.000 1.048 299 K CA 1.059 57.263 56.287 -0.139 0.000 0.948 299 K CB -0.160 32.225 32.500 -0.192 0.000 0.742 299 K HN 0.403 nan 8.250 nan 0.000 0.458 300 L N -0.437 120.700 121.223 -0.143 0.000 2.217 300 L HA -0.107 4.276 4.340 0.071 0.000 0.211 300 L C 1.715 178.444 176.870 -0.235 0.000 1.107 300 L CA 0.913 55.626 54.840 -0.211 0.000 0.783 300 L CB -0.277 41.551 42.059 -0.385 0.000 0.919 300 L HN 0.088 nan 8.230 nan 0.000 0.442 301 F N -0.323 119.432 119.950 -0.326 0.000 2.293 301 F HA -0.032 4.538 4.527 0.070 0.000 0.297 301 F C 1.588 177.281 175.800 -0.178 0.000 1.089 301 F CA 0.781 58.630 58.000 -0.251 0.000 1.377 301 F CB -0.122 38.676 39.000 -0.336 0.000 1.051 301 F HN -0.078 nan 8.300 nan 0.000 0.511 302 L N 0.035 121.266 121.223 0.013 0.000 3.034 302 L HA 0.271 4.654 4.340 0.071 0.000 0.245 302 L C -0.072 176.913 176.870 0.192 0.000 1.295 302 L CA -0.337 54.495 54.840 -0.013 0.000 1.068 302 L CB -0.179 41.780 42.059 -0.166 0.000 1.426 302 L HN -0.230 nan 8.230 nan 0.000 0.531 303 R N 0.656 121.259 120.500 0.172 0.000 2.370 303 R HA 0.037 4.419 4.340 0.071 0.000 0.309 303 R C 1.127 177.573 176.300 0.244 0.000 1.059 303 R CA -0.036 56.163 56.100 0.164 0.000 0.981 303 R CB 0.527 30.878 30.300 0.084 0.000 0.972 303 R HN 0.096 nan 8.270 nan 0.000 0.437 304 K N 0.868 121.402 120.400 0.223 0.000 2.209 304 K HA -0.108 4.254 4.320 0.071 0.000 0.204 304 K C 0.636 177.291 176.600 0.092 0.000 1.048 304 K CA 0.899 57.299 56.287 0.190 0.000 0.940 304 K CB -0.033 32.561 32.500 0.156 0.000 0.729 304 K HN 0.315 nan 8.250 nan 0.000 0.451 305 N N 1.304 120.055 118.700 0.086 0.000 2.414 305 N HA 0.085 4.868 4.740 0.071 0.000 0.256 305 N C -1.940 173.603 175.510 0.056 0.000 1.029 305 N CA -1.915 51.169 53.050 0.056 0.000 0.948 305 N CB 1.232 39.748 38.487 0.048 0.000 1.102 305 N HN -0.120 nan 8.380 nan 0.000 0.496 306 P HA -0.079 nan 4.420 nan 0.000 0.218 306 P C 0.675 177.993 177.300 0.030 0.000 1.149 306 P CA 0.855 63.980 63.100 0.042 0.000 0.817 306 P CB 0.214 31.938 31.700 0.039 0.000 0.785 307 A N -0.351 122.485 122.820 0.026 0.000 2.239 307 A HA -0.074 4.288 4.320 0.071 0.000 0.209 307 A C 1.968 179.558 177.584 0.010 0.000 1.171 307 A CA 0.969 53.015 52.037 0.016 0.000 0.768 307 A CB -0.965 18.044 19.000 0.015 0.000 0.790 307 A HN 0.233 nan 8.150 nan 0.000 0.478 308 E N -1.183 119.026 120.200 0.015 0.000 2.541 308 E HA 0.145 4.538 4.350 0.071 0.000 0.219 308 E C 0.858 177.457 176.600 -0.002 0.000 0.922 308 E CA -0.399 56.008 56.400 0.010 0.000 1.095 308 E CB 0.293 30.007 29.700 0.023 0.000 1.112 308 E HN 0.517 nan 8.360 nan 0.000 0.516 309 R N 1.126 121.628 120.500 0.004 0.000 2.738 309 R HA 0.189 4.572 4.340 0.071 0.000 0.268 309 R C 0.034 176.276 176.300 -0.097 0.000 1.062 309 R CA -0.208 55.879 56.100 -0.022 0.000 1.158 309 R CB 0.534 30.855 30.300 0.036 0.000 1.046 309 R HN 0.131 nan 8.270 nan 0.000 0.493 310 I N 2.002 122.442 120.570 -0.216 0.000 2.692 310 I HA -0.024 4.189 4.170 0.071 0.000 0.284 310 I C 0.093 176.070 176.117 -0.234 0.000 1.159 310 I CA 0.417 61.540 61.300 -0.296 0.000 1.423 310 I CB 1.096 38.747 38.000 -0.582 0.000 1.380 310 I HN 0.668 nan 8.210 nan 0.000 0.580 311 T N 4.976 119.444 114.554 -0.144 0.000 2.788 311 T HA 0.037 4.430 4.350 0.071 0.000 0.287 311 T C 1.340 176.004 174.700 -0.061 0.000 1.007 311 T CA 0.106 62.167 62.100 -0.066 0.000 1.005 311 T CB 1.219 70.076 68.868 -0.019 0.000 1.012 311 T HN 0.835 nan 8.240 nan 0.000 0.530 312 S N 0.085 115.813 115.700 0.047 0.000 2.414 312 S HA -0.058 4.455 4.470 0.071 0.000 0.227 312 S C 1.701 176.354 174.600 0.088 0.000 1.022 312 S CA 0.507 58.776 58.200 0.114 0.000 0.958 312 S CB -0.309 63.042 63.200 0.252 0.000 0.797 312 S HN 0.706 nan 8.310 nan 0.000 0.493 313 E N 1.651 121.894 120.200 0.072 0.000 2.007 313 E HA -0.206 4.186 4.350 0.071 0.000 0.194 313 E C 1.517 178.160 176.600 0.072 0.000 0.999 313 E CA 1.738 58.180 56.400 0.069 0.000 0.811 313 E CB -0.323 29.411 29.700 0.057 0.000 0.762 313 E HN 0.494 nan 8.360 nan 0.000 0.450 314 D N 0.376 120.807 120.400 0.051 0.000 2.133 314 D HA -0.210 4.473 4.640 0.071 0.000 0.192 314 D C 1.806 178.184 176.300 0.128 0.000 1.001 314 D CA 1.412 55.455 54.000 0.070 0.000 0.844 314 D CB -0.481 40.334 40.800 0.025 0.000 0.944 314 D HN 0.257 nan 8.370 nan 0.000 0.447 315 A N 1.113 123.971 122.820 0.063 0.000 1.859 315 A HA -0.189 4.174 4.320 0.071 0.000 0.217 315 A C 2.458 180.250 177.584 0.348 0.000 1.198 315 A CA 1.334 53.470 52.037 0.165 0.000 0.629 315 A CB -1.080 17.935 19.000 0.025 0.000 0.830 315 A HN 0.246 nan 8.150 nan 0.000 0.446 316 L N -0.977 120.380 121.223 0.224 0.000 2.187 316 L HA -0.172 4.210 4.340 0.071 0.000 0.213 316 L C 1.555 178.528 176.870 0.173 0.000 1.100 316 L CA 1.300 56.250 54.840 0.182 0.000 0.765 316 L CB -0.205 41.917 42.059 0.106 0.000 0.904 316 L HN 0.301 nan 8.230 nan 0.000 0.437 317 K N -1.955 118.555 120.400 0.182 0.000 2.373 317 K HA 0.140 4.502 4.320 0.071 0.000 0.202 317 K C 0.351 177.061 176.600 0.183 0.000 1.025 317 K CA -0.109 56.263 56.287 0.143 0.000 1.115 317 K CB -0.113 32.446 32.500 0.098 0.000 0.858 317 K HN 0.244 nan 8.250 nan 0.000 0.525 318 H N 1.891 121.081 119.070 0.202 0.000 2.790 318 H HA -0.035 4.564 4.556 0.071 0.000 0.358 318 H C 1.120 176.569 175.328 0.201 0.000 1.103 318 H CA 0.693 56.892 56.048 0.253 0.000 1.426 318 H CB 1.517 31.568 29.762 0.481 0.000 1.424 318 H HN 0.089 nan 8.280 nan 0.000 0.599 319 E N 3.975 124.005 120.200 -0.283 0.000 2.086 319 E HA -0.263 4.130 4.350 0.071 0.000 0.200 319 E C 1.997 178.663 176.600 0.109 0.000 1.012 319 E CA 2.163 58.499 56.400 -0.106 0.000 0.812 319 E CB -0.580 29.002 29.700 -0.197 0.000 0.743 319 E HN 0.740 nan 8.360 nan 0.000 0.453 320 W N 0.417 121.820 121.300 0.172 0.000 2.325 320 W HA -0.116 4.586 4.660 0.070 0.000 0.299 320 W C 1.586 177.981 176.519 -0.208 0.000 1.215 320 W CA 1.835 59.155 57.345 -0.041 0.000 1.244 320 W CB -0.117 29.189 29.460 -0.257 0.000 1.140 320 W HN 0.170 nan 8.180 nan 0.000 0.523 321 L N 0.031 121.246 121.223 -0.012 0.000 2.567 321 L HA 0.151 4.533 4.340 0.071 0.000 0.225 321 L C 2.343 179.154 176.870 -0.098 0.000 1.119 321 L CA 0.434 55.200 54.840 -0.124 0.000 0.871 321 L CB -0.832 41.247 42.059 0.034 0.000 1.036 321 L HN -0.028 nan 8.230 nan 0.000 0.459 322 A N 0.433 123.216 122.820 -0.061 0.000 2.172 322 A HA -0.164 4.199 4.320 0.071 0.000 0.216 322 A C 1.257 178.787 177.584 -0.089 0.000 1.154 322 A CA 1.551 53.556 52.037 -0.052 0.000 0.701 322 A CB -0.364 18.616 19.000 -0.034 0.000 0.789 322 A HN 0.550 nan 8.150 nan 0.000 0.465 323 D N -1.678 118.632 120.400 -0.149 0.000 2.623 323 D HA 0.073 4.755 4.640 0.071 0.000 0.252 323 D C -0.403 175.786 176.300 -0.184 0.000 1.294 323 D CA -0.138 53.768 54.000 -0.157 0.000 0.824 323 D CB -1.119 39.577 40.800 -0.172 0.000 1.070 323 D HN -0.016 nan 8.370 nan 0.000 0.487 324 T N 1.669 116.118 114.554 -0.175 0.000 2.793 324 T HA 0.059 4.451 4.350 0.071 0.000 0.289 324 T C 0.003 174.634 174.700 -0.115 0.000 0.956 324 T CA -0.041 61.958 62.100 -0.167 0.000 1.177 324 T CB 0.227 69.013 68.868 -0.136 0.000 0.897 324 T HN 0.100 nan 8.240 nan 0.000 0.533 325 N N 3.108 121.737 118.700 -0.118 0.000 2.511 325 N HA 0.212 4.995 4.740 0.071 0.000 0.249 325 N C 0.783 176.253 175.510 -0.067 0.000 0.971 325 N CA -0.884 52.117 53.050 -0.082 0.000 0.938 325 N CB 0.512 38.951 38.487 -0.081 0.000 1.131 325 N HN 0.303 nan 8.380 nan 0.000 0.505 326 I N 2.195 122.738 120.570 -0.045 0.000 2.530 326 I HA -0.164 4.049 4.170 0.071 0.000 0.257 326 I C 1.958 178.062 176.117 -0.021 0.000 1.179 326 I CA 0.881 62.164 61.300 -0.028 0.000 1.440 326 I CB -0.198 37.796 38.000 -0.011 0.000 1.087 326 I HN 0.529 nan 8.210 nan 0.000 0.440 327 E N 0.835 121.020 120.200 -0.025 0.000 2.204 327 E HA -0.177 4.216 4.350 0.071 0.000 0.194 327 E C 1.697 178.292 176.600 -0.008 0.000 0.989 327 E CA 0.952 57.342 56.400 -0.016 0.000 0.824 327 E CB -0.175 29.513 29.700 -0.021 0.000 0.756 327 E HN 0.459 nan 8.360 nan 0.000 0.477 328 D N -0.213 120.173 120.400 -0.024 0.000 2.117 328 D HA -0.162 4.521 4.640 0.071 0.000 0.197 328 D C 1.883 178.199 176.300 0.027 0.000 0.987 328 D CA 0.749 54.738 54.000 -0.018 0.000 0.829 328 D CB -0.111 40.647 40.800 -0.071 0.000 0.961 328 D HN 0.201 nan 8.370 nan 0.000 0.460 329 L N 1.529 122.757 121.223 0.008 0.000 2.056 329 L HA -0.073 4.309 4.340 0.071 0.000 0.207 329 L C 2.235 179.168 176.870 0.105 0.000 1.078 329 L CA 1.479 56.352 54.840 0.056 0.000 0.749 329 L CB -0.364 41.700 42.059 0.009 0.000 0.901 329 L HN -0.166 nan 8.230 nan 0.000 0.433 330 R N -0.273 120.256 120.500 0.048 0.000 2.091 330 R HA -0.159 4.223 4.340 0.071 0.000 0.238 330 R C 2.121 178.444 176.300 0.037 0.000 1.136 330 R CA 1.773 57.890 56.100 0.028 0.000 0.959 330 R CB -0.415 29.886 30.300 0.002 0.000 0.856 330 R HN 0.560 nan 8.270 nan 0.000 0.437 331 E N -0.103 120.128 120.200 0.051 0.000 2.072 331 E HA -0.181 4.212 4.350 0.071 0.000 0.191 331 E C 1.752 178.398 176.600 0.076 0.000 0.985 331 E CA 0.951 57.380 56.400 0.047 0.000 0.801 331 E CB -0.166 29.558 29.700 0.040 0.000 0.750 331 E HN 0.203 nan 8.360 nan 0.000 0.452 332 F N 1.424 121.361 119.950 -0.022 0.000 2.102 332 F HA -0.233 4.336 4.527 0.070 0.000 0.298 332 F C 2.676 178.474 175.800 -0.004 0.000 1.105 332 F CA 1.733 59.724 58.000 -0.014 0.000 1.239 332 F CB -0.405 38.584 39.000 -0.018 0.000 0.991 332 F HN -0.113 nan 8.300 nan 0.000 0.474 333 S N 0.000 115.754 115.700 0.089 0.000 2.399 333 S HA -0.264 4.248 4.470 0.071 0.000 0.231 333 S C 2.243 176.808 174.600 -0.059 0.000 1.022 333 S CA 1.641 59.836 58.200 -0.009 0.000 0.983 333 S CB -0.633 62.597 63.200 0.050 0.000 0.803 333 S HN 0.578 nan 8.310 nan 0.000 0.480 334 K N 0.271 120.646 120.400 -0.041 0.000 2.057 334 K HA -0.068 4.295 4.320 0.071 0.000 0.206 334 K C 1.846 178.438 176.600 -0.014 0.000 1.050 334 K CA 1.498 57.771 56.287 -0.022 0.000 0.935 334 K CB -0.178 32.309 32.500 -0.022 0.000 0.715 334 K HN 0.255 nan 8.250 nan 0.000 0.439 335 E N 0.877 121.025 120.200 -0.087 0.000 2.158 335 E HA -0.125 4.267 4.350 0.071 0.000 0.191 335 E C 1.987 178.492 176.600 -0.159 0.000 0.982 335 E CA 0.448 56.782 56.400 -0.110 0.000 0.823 335 E CB -0.204 29.421 29.700 -0.125 0.000 0.766 335 E HN 0.236 nan 8.360 nan 0.000 0.468 336 L N 0.500 121.563 121.223 -0.267 0.000 2.017 336 L HA -0.195 4.187 4.340 0.071 0.000 0.208 336 L C 2.334 179.143 176.870 -0.101 0.000 1.073 336 L CA 1.675 56.357 54.840 -0.264 0.000 0.745 336 L CB -0.981 40.836 42.059 -0.403 0.000 0.894 336 L HN 0.102 nan 8.230 nan 0.000 0.432 337 Y N 0.357 120.563 120.300 -0.156 0.000 2.207 337 Y HA -0.257 4.335 4.550 0.070 0.000 0.287 337 Y C 2.396 178.243 175.900 -0.090 0.000 1.156 337 Y CA 1.983 60.016 58.100 -0.111 0.000 1.182 337 Y CB -0.124 38.271 38.460 -0.108 0.000 0.979 337 Y HN 0.190 nan 8.280 nan 0.000 0.521 338 K N -0.070 120.298 120.400 -0.054 0.000 2.211 338 K HA -0.129 4.233 4.320 0.071 0.000 0.203 338 K C 1.853 178.367 176.600 -0.142 0.000 1.050 338 K CA 1.357 57.579 56.287 -0.109 0.000 0.945 338 K CB -0.034 32.446 32.500 -0.033 0.000 0.732 338 K HN 0.352 nan 8.250 nan 0.000 0.451 339 K N 0.347 120.668 120.400 -0.132 0.000 2.243 339 K HA 0.016 4.378 4.320 0.071 0.000 0.201 339 K C 0.856 177.390 176.600 -0.109 0.000 1.051 339 K CA 0.331 56.553 56.287 -0.109 0.000 0.970 339 K CB 0.263 32.705 32.500 -0.097 0.000 0.755 339 K HN 0.069 nan 8.250 nan 0.000 0.465 340 R N 1.140 121.549 120.500 -0.153 0.000 2.656 340 R HA 0.038 4.420 4.340 0.071 0.000 0.272 340 R C 0.461 176.636 176.300 -0.209 0.000 1.198 340 R CA -0.238 55.773 56.100 -0.150 0.000 1.187 340 R CB 0.064 30.274 30.300 -0.149 0.000 1.178 340 R HN -0.064 nan 8.270 nan 0.000 0.606 341 K N -1.054 119.245 120.400 -0.168 0.000 2.887 341 K HA -0.299 4.063 4.320 0.071 0.000 0.265 341 K C 0.435 176.964 176.600 -0.119 0.000 1.023 341 K CA 2.038 58.236 56.287 -0.149 0.000 0.787 341 K CB -1.197 31.177 32.500 -0.211 0.000 1.213 341 K HN 0.503 nan 8.250 nan 0.000 0.462 342 K N 0.489 120.828 120.400 -0.103 0.000 2.358 342 K HA 0.259 4.622 4.320 0.071 0.000 0.197 342 K C 0.497 177.075 176.600 -0.037 0.000 1.025 342 K CA 0.147 56.394 56.287 -0.067 0.000 1.104 342 K CB 0.391 32.849 32.500 -0.070 0.000 0.855 342 K HN 0.448 nan 8.250 nan 0.000 0.531 343 L N 0.000 121.204 121.223 -0.032 0.000 2.949 343 L HA 0.000 4.383 4.340 0.071 0.000 0.249 343 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 343 L CB 0.000 42.063 42.059 0.007 0.000 0.961 343 L HN 0.000 nan 8.230 nan 0.000 0.502