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 1ls5_1_A DATA FIRST_RESID 1 DATA SEQUENCE SENDSIELDD VANLMFYGEG QIGTNKQPFM FIFDTGSANL WVPSVNcDSI DATA SEQUENCE GcSTKHLYDA SASKSYEKDG TKVEISYGSG TVRGYFSKDV ISLGDLSLPY DATA SEQUENCE KFIEVTDADD LEPIYSGSEF DGILGLGWKD LSIGSIDPVV VELKKQNKID DATA SEQUENCE NALFTFYLPV HDKHVGYLTI GGIESDFYEG PLTYEKLNHD LYWQIDLDIH DATA SEQUENCE FGKYVMQKAN AVVDSGTSTI TAPTSFLNKF FRDMNVIKVP FLPLYVTTcD DATA SEQUENCE NDDLPTLEFH SRNNKYTLEP EFYMDPLSDI DPALcMLYIL PVDIDDNTFI DATA SEQUENCE LGDPFMRKYF TVFDYEKESV GFAVAKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.008 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 E N 1.310 121.506 120.200 -0.006 0.000 2.558 2 E HA 0.093 4.443 4.350 -0.000 0.000 0.255 2 E C -0.240 176.364 176.600 0.007 0.000 0.968 2 E CA 1.178 57.575 56.400 -0.004 0.000 0.939 2 E CB -0.203 29.496 29.700 -0.002 0.000 0.921 2 E HN 0.659 nan 8.360 nan 0.000 0.477 3 N N 2.579 121.282 118.700 0.006 0.000 3.689 3 N HA 0.279 5.019 4.740 -0.000 0.000 0.340 3 N C -1.782 173.733 175.510 0.009 0.000 1.466 3 N CA -0.604 52.456 53.050 0.016 0.000 0.673 3 N CB 0.720 39.226 38.487 0.032 0.000 3.077 3 N HN 0.502 nan 8.380 nan 0.000 0.535 4 D N 0.077 120.485 120.400 0.012 0.000 2.369 4 D HA 0.129 4.769 4.640 -0.000 0.000 0.212 4 D C -1.563 174.740 176.300 0.004 0.000 1.326 4 D CA -0.454 53.548 54.000 0.004 0.000 0.933 4 D CB 0.453 41.255 40.800 0.003 0.000 1.516 4 D HN 0.400 nan 8.370 nan 0.000 0.557 5 S N 2.282 117.988 115.700 0.010 0.000 2.475 5 S HA 0.543 5.013 4.470 -0.000 0.000 0.281 5 S C 0.412 175.053 174.600 0.068 0.000 1.198 5 S CA -0.864 57.360 58.200 0.041 0.000 1.063 5 S CB 1.036 64.250 63.200 0.024 0.000 0.972 5 S HN 0.449 nan 8.310 nan 0.000 0.486 6 I N 2.655 123.225 120.570 0.001 0.000 2.291 6 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 6 I C 0.827 176.983 176.117 0.065 0.000 1.050 6 I CA -0.247 61.026 61.300 -0.045 0.000 1.245 6 I CB 0.309 38.090 38.000 -0.366 0.000 1.405 6 I HN 0.870 nan 8.210 nan 0.000 0.478 7 E N 6.927 127.262 120.200 0.226 0.000 2.498 7 E HA 0.080 4.430 4.350 -0.000 0.000 0.252 7 E C -0.938 175.715 176.600 0.088 0.000 1.025 7 E CA -0.091 56.418 56.400 0.181 0.000 0.938 7 E CB 0.517 30.356 29.700 0.232 0.000 0.947 7 E HN 0.462 nan 8.360 nan 0.000 0.478 8 L N 5.162 126.418 121.223 0.054 0.000 2.264 8 L HA 0.250 4.590 4.340 -0.000 0.000 0.289 8 L C -0.601 176.377 176.870 0.180 0.000 1.044 8 L CA -0.692 54.257 54.840 0.181 0.000 0.807 8 L CB 1.186 43.386 42.059 0.236 0.000 1.192 8 L HN 0.519 nan 8.230 nan 0.000 0.425 9 D N 2.572 123.077 120.400 0.175 0.000 2.468 9 D HA 0.060 4.700 4.640 -0.000 0.000 0.218 9 D C 0.176 176.407 176.300 -0.115 0.000 1.155 9 D CA -0.262 53.780 54.000 0.070 0.000 0.924 9 D CB 0.304 41.157 40.800 0.089 0.000 1.029 9 D HN 0.329 nan 8.370 nan 0.000 0.515 10 D N 1.318 121.668 120.400 -0.083 0.000 2.567 10 D HA -0.111 4.529 4.640 -0.000 0.000 0.228 10 D C -0.701 175.245 176.300 -0.590 0.000 1.185 10 D CA 0.617 54.304 54.000 -0.521 0.000 0.874 10 D CB 0.714 41.399 40.800 -0.192 0.000 1.219 10 D HN 0.042 nan 8.370 nan 0.000 0.494 11 V N 1.888 121.323 119.914 -0.799 0.000 2.559 11 V HA 0.451 4.571 4.120 -0.000 0.000 0.289 11 V C 0.726 176.572 176.094 -0.413 0.000 1.036 11 V CA -0.334 61.655 62.300 -0.518 0.000 0.887 11 V CB 0.762 32.252 31.823 -0.555 0.000 1.022 11 V HN 0.817 nan 8.190 nan 0.000 0.442 12 A N 4.921 127.580 122.820 -0.268 0.000 2.799 12 A HA -0.283 4.037 4.320 -0.000 0.000 0.274 12 A C 1.585 179.077 177.584 -0.154 0.000 1.393 12 A CA 1.675 53.595 52.037 -0.195 0.000 0.909 12 A CB -1.731 17.188 19.000 -0.135 0.000 1.012 12 A HN 2.449 nan 8.150 nan 0.000 0.653 13 N N -3.233 115.316 118.700 -0.251 0.000 2.732 13 N HA -0.243 4.497 4.740 -0.000 0.000 0.250 13 N C -0.122 175.339 175.510 -0.082 0.000 1.097 13 N CA 1.925 54.903 53.050 -0.121 0.000 0.812 13 N CB -1.776 36.865 38.487 0.258 0.000 1.148 13 N HN 1.032 nan 8.380 nan 0.000 0.572 14 L N 0.524 121.606 121.223 -0.235 0.000 3.218 14 L HA 0.524 4.864 4.340 -0.000 0.000 0.279 14 L C 0.295 177.106 176.870 -0.098 0.000 1.287 14 L CA 0.185 54.951 54.840 -0.125 0.000 1.024 14 L CB 0.245 42.191 42.059 -0.188 0.000 1.409 14 L HN 0.469 nan 8.230 nan 0.000 0.580 15 M N -2.460 117.000 119.600 -0.232 0.000 2.816 15 M HA 0.339 4.819 4.480 -0.000 0.000 0.220 15 M C -2.232 173.762 176.300 -0.510 0.000 0.755 15 M CA -0.424 54.836 55.300 -0.068 0.000 0.874 15 M CB 0.581 33.196 32.600 0.026 0.000 1.642 15 M HN -0.152 nan 8.290 nan 0.000 0.608 16 F N 2.413 122.305 119.950 -0.097 0.000 2.556 16 F HA 0.799 5.326 4.527 -0.000 0.000 0.314 16 F C -1.142 174.763 175.800 0.175 0.000 1.106 16 F CA -0.733 57.190 58.000 -0.128 0.000 0.911 16 F CB 1.620 40.600 39.000 -0.033 0.000 1.190 16 F HN 0.474 nan 8.300 nan 0.000 0.448 17 Y N 0.746 121.211 120.300 0.275 0.000 2.420 17 Y HA 0.770 5.320 4.550 -0.000 0.000 0.334 17 Y C 0.585 176.691 175.900 0.342 0.000 1.094 17 Y CA -1.927 56.344 58.100 0.284 0.000 1.126 17 Y CB 1.226 39.806 38.460 0.201 0.000 1.217 17 Y HN 0.711 nan 8.280 nan 0.000 0.462 18 G N 0.534 109.735 108.800 0.669 0.000 3.016 18 G HA2 0.619 4.579 3.960 -0.000 0.000 0.270 18 G HA3 0.619 4.579 3.960 -0.000 0.000 0.270 18 G C -1.334 173.875 174.900 0.514 0.000 1.352 18 G CA -1.005 44.508 45.100 0.687 0.000 1.060 18 G HN 0.482 nan 8.290 nan 0.000 0.538 19 E N -0.343 120.131 120.200 0.457 0.000 2.593 19 E HA 0.468 4.818 4.350 -0.000 0.000 0.232 19 E C 0.417 177.229 176.600 0.352 0.000 1.026 19 E CA -0.424 56.153 56.400 0.295 0.000 0.772 19 E CB 1.178 30.986 29.700 0.180 0.000 1.310 19 E HN 0.625 nan 8.360 nan 0.000 0.413 20 G N 1.694 110.764 108.800 0.451 0.000 2.528 20 G HA2 0.529 4.489 3.960 -0.000 0.000 0.289 20 G HA3 0.529 4.489 3.960 -0.000 0.000 0.289 20 G C -0.581 174.541 174.900 0.370 0.000 1.192 20 G CA -0.441 45.008 45.100 0.581 0.000 0.921 20 G HN 0.322 nan 8.290 nan 0.000 0.512 21 Q N -0.707 119.303 119.800 0.351 0.000 2.320 21 Q HA 0.514 4.854 4.340 -0.000 0.000 0.272 21 Q C -1.391 174.739 176.000 0.217 0.000 1.023 21 Q CA -0.563 55.395 55.803 0.258 0.000 0.855 21 Q CB 2.754 31.573 28.738 0.136 0.000 1.367 21 Q HN 0.456 nan 8.270 nan 0.000 0.406 22 I N 0.934 121.660 120.570 0.261 0.000 2.647 22 I HA 0.752 4.922 4.170 -0.000 0.000 0.295 22 I C 0.310 176.564 176.117 0.227 0.000 1.078 22 I CA -0.543 60.814 61.300 0.095 0.000 1.048 22 I CB 2.159 39.995 38.000 -0.273 0.000 1.239 22 I HN 0.889 nan 8.210 nan 0.000 0.421 23 G N 3.221 112.134 108.800 0.189 0.000 2.757 23 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.638 23 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.638 23 G C 0.494 175.499 174.900 0.176 0.000 1.344 23 G CA -0.095 45.162 45.100 0.261 0.000 0.855 23 G HN 0.834 nan 8.290 nan 0.000 0.537 24 T N -1.409 113.241 114.554 0.160 0.000 2.701 24 T HA -0.145 4.205 4.350 -0.000 0.000 0.263 24 T C 2.024 176.777 174.700 0.088 0.000 1.040 24 T CA 1.863 64.029 62.100 0.110 0.000 1.147 24 T CB -0.394 68.533 68.868 0.098 0.000 0.865 24 T HN 1.410 nan 8.240 nan 0.000 0.426 25 N N 2.389 121.140 118.700 0.086 0.000 2.680 25 N HA -0.129 4.611 4.740 -0.000 0.000 0.197 25 N C 0.044 175.584 175.510 0.050 0.000 1.288 25 N CA 0.552 53.634 53.050 0.054 0.000 0.924 25 N CB -0.633 37.876 38.487 0.037 0.000 1.025 25 N HN 0.591 nan 8.380 nan 0.000 0.447 26 K N 0.221 120.668 120.400 0.079 0.000 3.035 26 K HA -0.210 4.110 4.320 -0.000 0.000 0.262 26 K C -0.729 175.899 176.600 0.046 0.000 1.024 26 K CA 0.475 56.806 56.287 0.072 0.000 0.748 26 K CB -1.598 30.928 32.500 0.042 0.000 1.247 26 K HN 0.583 nan 8.250 nan 0.000 0.482 27 Q N 0.919 120.769 119.800 0.084 0.000 2.478 27 Q HA -0.069 4.271 4.340 -0.000 0.000 0.323 27 Q C -1.882 173.991 176.000 -0.213 0.000 1.087 27 Q CA -0.458 55.323 55.803 -0.036 0.000 1.056 27 Q CB 0.016 28.864 28.738 0.183 0.000 1.018 27 Q HN 0.223 nan 8.270 nan 0.000 0.387 28 P HA 0.130 nan 4.420 nan 0.000 0.272 28 P C -0.904 175.796 177.300 -1.000 0.000 1.223 28 P CA 0.196 62.989 63.100 -0.512 0.000 0.784 28 P CB 0.569 31.974 31.700 -0.492 0.000 0.923 29 F N 0.472 120.217 119.950 -0.342 0.000 2.605 29 F HA 0.262 4.789 4.527 -0.000 0.000 0.320 29 F C 0.186 175.625 175.800 -0.601 0.000 1.159 29 F CA -0.727 56.931 58.000 -0.570 0.000 0.999 29 F CB 1.678 40.106 39.000 -0.954 0.000 1.258 29 F HN 0.056 nan 8.300 nan 0.000 0.464 30 M N 4.457 123.901 119.600 -0.260 0.000 2.201 30 M HA 0.278 4.758 4.480 -0.000 0.000 0.345 30 M C -0.966 175.180 176.300 -0.257 0.000 1.352 30 M CA -0.086 55.121 55.300 -0.154 0.000 1.218 30 M CB -0.704 31.842 32.600 -0.090 0.000 1.512 30 M HN 0.344 nan 8.290 nan 0.000 0.447 31 F N 2.774 122.730 119.950 0.010 0.000 2.411 31 F HA 0.574 5.101 4.527 0.000 0.000 0.324 31 F C 0.593 176.306 175.800 -0.144 0.000 1.086 31 F CA -0.875 56.996 58.000 -0.216 0.000 1.028 31 F CB 0.956 39.603 39.000 -0.588 0.000 1.284 31 F HN 0.293 nan 8.300 nan 0.000 0.501 32 I N 2.068 122.608 120.570 -0.050 0.000 2.420 32 I HA 0.190 4.360 4.170 -0.000 0.000 0.282 32 I C -1.192 174.832 176.117 -0.154 0.000 1.019 32 I CA -0.538 60.755 61.300 -0.013 0.000 1.130 32 I CB 0.791 38.653 38.000 -0.231 0.000 1.262 32 I HN 0.299 nan 8.210 nan 0.000 0.454 33 F N 4.415 124.441 119.950 0.126 0.000 2.541 33 F HA 0.114 4.641 4.527 -0.000 0.000 0.347 33 F C 0.692 176.594 175.800 0.170 0.000 1.242 33 F CA -0.381 57.685 58.000 0.110 0.000 1.123 33 F CB -0.391 38.712 39.000 0.171 0.000 1.354 33 F HN 0.415 nan 8.300 nan 0.000 0.621 34 D N 0.900 121.359 120.400 0.099 0.000 2.177 34 D HA 0.210 4.850 4.640 -0.000 0.000 0.247 34 D C 0.904 177.286 176.300 0.136 0.000 1.063 34 D CA -0.438 53.611 54.000 0.082 0.000 0.867 34 D CB 1.369 42.151 40.800 -0.030 0.000 1.168 34 D HN 0.398 nan 8.370 nan 0.000 0.445 35 T N -0.317 114.347 114.554 0.184 0.000 3.054 35 T HA 0.240 4.590 4.350 -0.000 0.000 0.255 35 T C 1.590 176.475 174.700 0.308 0.000 1.035 35 T CA 0.172 62.440 62.100 0.280 0.000 0.941 35 T CB 0.219 69.279 68.868 0.321 0.000 1.026 35 T HN 0.342 nan 8.240 nan 0.000 0.533 36 G N 1.467 110.432 108.800 0.275 0.000 2.712 36 G HA2 0.329 4.288 3.960 -0.000 0.000 0.212 36 G HA3 0.329 4.288 3.960 -0.000 0.000 0.212 36 G C 0.545 175.612 174.900 0.279 0.000 1.142 36 G CA 0.350 45.698 45.100 0.413 0.000 0.789 36 G HN 0.776 nan 8.290 nan 0.000 0.535 37 S N -2.040 113.774 115.700 0.190 0.000 2.627 37 S HA 0.726 5.196 4.470 -0.000 0.000 0.283 37 S C -0.479 174.180 174.600 0.098 0.000 1.127 37 S CA -0.184 58.114 58.200 0.163 0.000 0.863 37 S CB 2.188 65.626 63.200 0.397 0.000 1.121 37 S HN 0.724 nan 8.310 nan 0.000 0.479 38 A N 1.325 124.193 122.820 0.080 0.000 2.992 38 A HA 0.681 5.001 4.320 -0.000 0.000 0.263 38 A C -0.509 177.139 177.584 0.106 0.000 0.928 38 A CA -0.528 51.547 52.037 0.064 0.000 1.061 38 A CB -0.901 18.116 19.000 0.027 0.000 1.173 38 A HN 0.724 nan 8.150 nan 0.000 0.482 39 N N -0.495 118.294 118.700 0.149 0.000 2.308 39 N HA 0.602 5.342 4.740 -0.000 0.000 0.283 39 N C -1.447 174.179 175.510 0.192 0.000 1.105 39 N CA -0.448 52.725 53.050 0.206 0.000 0.840 39 N CB 2.302 40.930 38.487 0.236 0.000 1.633 39 N HN 0.288 nan 8.380 nan 0.000 0.476 40 L N 3.321 124.666 121.223 0.203 0.000 2.307 40 L HA 0.779 5.119 4.340 -0.000 0.000 0.284 40 L C -1.374 175.661 176.870 0.275 0.000 1.023 40 L CA -0.553 54.319 54.840 0.052 0.000 0.810 40 L CB 0.358 42.398 42.059 -0.031 0.000 1.231 40 L HN 0.633 nan 8.230 nan 0.000 0.423 41 W N 4.491 125.840 121.300 0.081 0.000 3.083 41 W HA 0.817 5.477 4.660 -0.000 0.000 0.333 41 W C -2.239 174.360 176.519 0.133 0.000 1.217 41 W CA -1.053 56.376 57.345 0.140 0.000 1.170 41 W CB 1.084 30.595 29.460 0.086 0.000 1.437 41 W HN 0.457 nan 8.180 nan 0.000 0.557 42 V N 2.690 122.896 119.914 0.488 0.000 3.012 42 V HA 0.426 4.546 4.120 -0.000 0.000 0.307 42 V C -2.100 174.256 176.094 0.437 0.000 1.166 42 V CA -2.059 60.353 62.300 0.186 0.000 0.974 42 V CB 3.306 34.873 31.823 -0.426 0.000 1.040 42 V HN 0.321 nan 8.190 nan 0.000 0.428 43 P HA 0.135 nan 4.420 nan 0.000 0.271 43 P C -0.459 177.029 177.300 0.314 0.000 1.220 43 P CA 0.287 63.622 63.100 0.392 0.000 0.768 43 P CB 1.306 33.268 31.700 0.436 0.000 0.848 44 S N 1.918 117.751 115.700 0.221 0.000 2.610 44 S HA 0.148 4.618 4.470 -0.000 0.000 0.273 44 S C 1.651 176.355 174.600 0.172 0.000 1.274 44 S CA -0.743 57.581 58.200 0.207 0.000 1.023 44 S CB 0.327 63.599 63.200 0.120 0.000 0.962 44 S HN 0.299 nan 8.310 nan 0.000 0.523 45 V N 2.197 122.194 119.914 0.138 0.000 2.828 45 V HA -0.062 4.058 4.120 -0.000 0.000 0.260 45 V C 1.379 177.527 176.094 0.090 0.000 1.101 45 V CA 1.566 63.921 62.300 0.093 0.000 1.123 45 V CB -0.997 30.849 31.823 0.040 0.000 0.704 45 V HN 0.765 nan 8.190 nan 0.000 0.493 46 N N -0.351 118.419 118.700 0.117 0.000 2.336 46 N HA 0.072 4.812 4.740 -0.000 0.000 0.189 46 N C 0.692 176.266 175.510 0.107 0.000 1.113 46 N CA 0.648 53.769 53.050 0.118 0.000 0.858 46 N CB 0.071 38.665 38.487 0.179 0.000 0.970 46 N HN 0.593 nan 8.380 nan 0.000 0.471 47 c N 3.935 122.599 118.600 0.107 0.000 2.595 47 c HA 0.056 4.626 4.570 -0.000 0.000 0.374 47 c C 1.247 175.382 174.090 0.075 0.000 1.250 47 c CA -0.807 55.577 56.329 0.091 0.000 1.595 47 c CB -1.212 41.368 42.510 0.115 0.000 2.257 47 c HN 0.341 nan 8.230 nan 0.000 0.568 48 D N 3.417 123.852 120.400 0.058 0.000 2.325 48 D HA 0.018 4.658 4.640 -0.000 0.000 0.234 48 D C 0.606 176.929 176.300 0.040 0.000 1.122 48 D CA 0.185 54.211 54.000 0.044 0.000 0.850 48 D CB -0.018 40.803 40.800 0.035 0.000 0.921 48 D HN 0.475 nan 8.370 nan 0.000 0.513 49 S N 0.139 115.868 115.700 0.050 0.000 2.537 49 S HA 0.200 4.670 4.470 -0.000 0.000 0.275 49 S C 1.536 176.172 174.600 0.060 0.000 1.272 49 S CA -0.795 57.435 58.200 0.050 0.000 1.050 49 S CB 0.366 63.598 63.200 0.053 0.000 0.961 49 S HN -0.006 nan 8.310 nan 0.000 0.496 50 I N 4.984 125.582 120.570 0.047 0.000 2.118 50 I HA -0.134 4.036 4.170 -0.000 0.000 0.241 50 I C 2.490 178.630 176.117 0.039 0.000 1.070 50 I CA 1.889 63.210 61.300 0.035 0.000 1.327 50 I CB -1.854 36.160 38.000 0.023 0.000 1.034 50 I HN 0.878 nan 8.210 nan 0.000 0.405 51 G N -1.053 107.794 108.800 0.077 0.000 2.687 51 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.209 51 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.209 51 G C 1.498 176.441 174.900 0.072 0.000 1.146 51 G CA 0.540 45.684 45.100 0.074 0.000 0.787 51 G HN 0.436 nan 8.290 nan 0.000 0.532 52 c N -0.302 118.361 118.600 0.104 0.000 2.964 52 c HA 0.131 4.701 4.570 -0.000 0.000 0.358 52 c C 3.105 177.212 174.090 0.027 0.000 1.289 52 c CA 0.573 56.977 56.329 0.124 0.000 1.856 52 c CB -0.231 42.380 42.510 0.168 0.000 2.488 52 c HN 0.599 nan 8.230 nan 0.000 0.604 53 S N 0.918 116.620 115.700 0.003 0.000 2.440 53 S HA -0.153 4.316 4.470 -0.000 0.000 0.238 53 S C 1.192 175.753 174.600 -0.065 0.000 1.010 53 S CA 1.981 60.168 58.200 -0.021 0.000 0.972 53 S CB -0.953 62.237 63.200 -0.018 0.000 0.774 53 S HN 0.693 nan 8.310 nan 0.000 0.501 54 T N 0.652 115.142 114.554 -0.107 0.000 3.244 54 T HA 0.391 4.741 4.350 -0.000 0.000 0.254 54 T C 0.056 174.617 174.700 -0.231 0.000 1.024 54 T CA -0.694 61.310 62.100 -0.161 0.000 0.920 54 T CB -0.468 68.295 68.868 -0.175 0.000 1.042 54 T HN 0.774 nan 8.240 nan 0.000 0.572 55 K N -0.567 119.711 120.400 -0.203 0.000 2.533 55 K HA 0.371 4.691 4.320 -0.000 0.000 0.284 55 K C -1.418 175.067 176.600 -0.191 0.000 1.025 55 K CA -1.133 54.988 56.287 -0.278 0.000 0.900 55 K CB 0.761 33.121 32.500 -0.233 0.000 1.519 55 K HN -0.005 nan 8.250 nan 0.000 0.432 56 H N 1.512 120.552 119.070 -0.050 0.000 3.017 56 H HA 0.178 4.734 4.556 -0.000 0.000 0.276 56 H C -0.314 175.109 175.328 0.159 0.000 1.062 56 H CA 0.117 56.122 56.048 -0.072 0.000 1.486 56 H CB -0.093 29.476 29.762 -0.322 0.000 1.507 56 H HN 0.255 nan 8.280 nan 0.000 0.508 57 L N 4.293 125.673 121.223 0.261 0.000 2.295 57 L HA 0.150 4.490 4.340 -0.000 0.000 0.285 57 L C 0.302 177.430 176.870 0.430 0.000 1.035 57 L CA -1.038 54.012 54.840 0.349 0.000 0.806 57 L CB 0.647 42.829 42.059 0.205 0.000 1.214 57 L HN 0.464 nan 8.230 nan 0.000 0.426 58 Y N 2.870 123.452 120.300 0.470 0.000 2.610 58 Y HA -0.012 4.538 4.550 -0.000 0.000 0.332 58 Y C -0.008 176.025 175.900 0.221 0.000 1.201 58 Y CA -0.042 58.330 58.100 0.453 0.000 1.465 58 Y CB 0.492 39.125 38.460 0.289 0.000 1.283 58 Y HN 0.489 nan 8.280 nan 0.000 0.563 59 D N 5.350 125.418 120.400 -0.553 0.000 2.438 59 D HA 0.381 5.021 4.640 -0.000 0.000 0.257 59 D C 0.565 176.372 176.300 -0.822 0.000 1.148 59 D CA 0.273 53.961 54.000 -0.521 0.000 0.902 59 D CB 0.938 41.609 40.800 -0.214 0.000 1.062 59 D HN 0.773 nan 8.370 nan 0.000 0.518 60 A N 2.550 124.805 122.820 -0.942 0.000 1.869 60 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 60 A C 2.063 179.376 177.584 -0.451 0.000 1.203 60 A CA 2.327 53.846 52.037 -0.864 0.000 0.638 60 A CB -0.946 17.274 19.000 -1.300 0.000 0.831 60 A HN 0.639 nan 8.150 nan 0.000 0.450 61 S N -0.353 115.160 115.700 -0.311 0.000 2.512 61 S HA 0.062 4.532 4.470 -0.000 0.000 0.253 61 S C 1.406 175.971 174.600 -0.058 0.000 0.984 61 S CA 1.301 59.436 58.200 -0.108 0.000 0.962 61 S CB -0.518 62.640 63.200 -0.070 0.000 0.747 61 S HN 1.139 nan 8.310 nan 0.000 0.525 62 A N -0.026 122.736 122.820 -0.097 0.000 2.348 62 A HA 0.563 4.883 4.320 -0.000 0.000 0.224 62 A C 0.884 178.479 177.584 0.019 0.000 1.227 62 A CA -0.016 51.999 52.037 -0.037 0.000 0.885 62 A CB 0.209 19.174 19.000 -0.058 0.000 0.933 62 A HN 0.410 nan 8.150 nan 0.000 0.506 63 S N -0.582 115.149 115.700 0.052 0.000 2.482 63 S HA 0.455 4.925 4.470 -0.000 0.000 0.303 63 S C 0.502 175.217 174.600 0.192 0.000 1.091 63 S CA -0.624 57.667 58.200 0.151 0.000 1.057 63 S CB 1.075 64.430 63.200 0.258 0.000 1.031 63 S HN 0.355 nan 8.310 nan 0.000 0.485 64 K N 1.515 122.013 120.400 0.163 0.000 2.393 64 K HA 0.093 4.413 4.320 -0.000 0.000 0.193 64 K C 1.092 177.787 176.600 0.158 0.000 1.026 64 K CA 0.414 56.789 56.287 0.147 0.000 1.064 64 K CB 0.254 32.815 32.500 0.100 0.000 0.833 64 K HN 0.577 nan 8.250 nan 0.000 0.521 65 S N -0.024 115.791 115.700 0.192 0.000 2.572 65 S HA 0.026 4.495 4.470 -0.000 0.000 0.228 65 S C -0.004 174.743 174.600 0.245 0.000 0.963 65 S CA -0.640 57.667 58.200 0.178 0.000 0.939 65 S CB -0.441 62.854 63.200 0.158 0.000 0.804 65 S HN 0.315 nan 8.310 nan 0.000 0.480 66 Y N 3.323 123.733 120.300 0.184 0.000 2.531 66 Y HA 0.438 4.988 4.550 -0.000 0.000 0.347 66 Y C 0.160 176.162 175.900 0.171 0.000 1.024 66 Y CA -1.121 57.122 58.100 0.238 0.000 1.306 66 Y CB 0.005 38.625 38.460 0.267 0.000 1.149 66 Y HN 0.293 nan 8.280 nan 0.000 0.527 67 E N 5.928 125.950 120.200 -0.296 0.000 2.242 67 E HA 0.250 4.600 4.350 -0.000 0.000 0.275 67 E C -1.090 175.138 176.600 -0.621 0.000 1.002 67 E CA -0.928 55.232 56.400 -0.400 0.000 0.841 67 E CB 0.953 30.565 29.700 -0.147 0.000 1.109 67 E HN 0.716 nan 8.360 nan 0.000 0.394 68 K N 2.945 123.047 120.400 -0.497 0.000 2.118 68 K HA 0.100 4.420 4.320 -0.000 0.000 0.267 68 K C -0.407 176.140 176.600 -0.088 0.000 0.991 68 K CA -0.269 55.848 56.287 -0.283 0.000 0.916 68 K CB 1.181 33.579 32.500 -0.171 0.000 1.041 68 K HN 0.590 nan 8.250 nan 0.000 0.455 69 D N 1.175 121.590 120.400 0.025 0.000 2.912 69 D HA 0.133 4.773 4.640 -0.000 0.000 0.170 69 D C 0.686 177.042 176.300 0.094 0.000 1.484 69 D CA 0.999 55.029 54.000 0.050 0.000 1.542 69 D CB 0.515 41.361 40.800 0.076 0.000 1.344 69 D HN 0.768 nan 8.370 nan 0.000 0.222 70 G N 0.671 109.587 108.800 0.192 0.000 2.213 70 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.236 70 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.236 70 G C 0.358 175.332 174.900 0.123 0.000 0.991 70 G CA 0.647 45.815 45.100 0.114 0.000 0.629 70 G HN 0.474 nan 8.290 nan 0.000 0.517 71 T N 2.561 117.225 114.554 0.183 0.000 2.908 71 T HA 0.362 4.712 4.350 -0.000 0.000 0.301 71 T C 0.673 175.433 174.700 0.100 0.000 1.019 71 T CA 0.586 62.788 62.100 0.169 0.000 1.152 71 T CB 0.912 69.959 68.868 0.299 0.000 0.966 71 T HN 0.442 nan 8.240 nan 0.000 0.540 72 K N 1.846 122.259 120.400 0.021 0.000 2.154 72 K HA 0.612 4.932 4.320 -0.000 0.000 0.264 72 K C 0.087 176.589 176.600 -0.164 0.000 1.008 72 K CA -0.742 55.513 56.287 -0.053 0.000 0.937 72 K CB 1.075 33.559 32.500 -0.027 0.000 1.002 72 K HN 0.507 nan 8.250 nan 0.000 0.469 73 V N -1.992 117.760 119.914 -0.269 0.000 3.206 73 V HA 0.541 4.661 4.120 -0.000 0.000 0.305 73 V C -1.268 174.669 176.094 -0.262 0.000 1.257 73 V CA -0.929 61.185 62.300 -0.310 0.000 1.057 73 V CB 2.183 33.658 31.823 -0.578 0.000 1.075 73 V HN 0.817 nan 8.190 nan 0.000 0.443 74 E N 0.679 120.741 120.200 -0.230 0.000 2.416 74 E HA 0.769 5.119 4.350 -0.000 0.000 0.273 74 E C -1.618 174.829 176.600 -0.255 0.000 0.935 74 E CA -0.877 55.385 56.400 -0.229 0.000 0.784 74 E CB 3.061 32.657 29.700 -0.172 0.000 1.301 74 E HN 0.733 nan 8.360 nan 0.000 0.454 75 I N 1.212 121.590 120.570 -0.320 0.000 2.599 75 I HA 0.153 4.323 4.170 -0.000 0.000 0.285 75 I C -0.929 174.832 176.117 -0.593 0.000 1.168 75 I CA -0.485 60.549 61.300 -0.443 0.000 1.060 75 I CB 2.035 39.749 38.000 -0.477 0.000 1.249 75 I HN 0.217 nan 8.210 nan 0.000 0.442 76 S N 5.083 120.503 115.700 -0.466 0.000 2.422 76 S HA 0.585 5.055 4.470 -0.000 0.000 0.298 76 S C -0.705 173.684 174.600 -0.353 0.000 1.118 76 S CA -0.345 57.655 58.200 -0.332 0.000 1.083 76 S CB 0.350 63.459 63.200 -0.151 0.000 0.971 76 S HN 0.308 nan 8.310 nan 0.000 0.478 77 Y N 0.601 120.927 120.300 0.042 0.000 2.679 77 Y HA 0.574 5.124 4.550 -0.000 0.000 0.331 77 Y C 1.719 177.660 175.900 0.069 0.000 1.183 77 Y CA -0.864 57.283 58.100 0.077 0.000 1.290 77 Y CB 0.043 38.563 38.460 0.100 0.000 1.489 77 Y HN 0.598 nan 8.280 nan 0.000 0.583 78 G N -0.822 108.139 108.800 0.268 0.000 2.453 78 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.215 78 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.215 78 G C 1.084 176.078 174.900 0.155 0.000 1.147 78 G CA 0.601 45.797 45.100 0.161 0.000 0.802 78 G HN 0.477 nan 8.290 nan 0.000 0.535 79 S N 0.243 116.058 115.700 0.192 0.000 2.603 79 S HA 0.453 4.922 4.470 -0.000 0.000 0.220 79 S C 0.938 175.651 174.600 0.188 0.000 0.967 79 S CA 0.510 58.819 58.200 0.181 0.000 0.920 79 S CB -0.033 63.284 63.200 0.195 0.000 0.773 79 S HN 1.013 nan 8.310 nan 0.000 0.529 80 G N 0.047 108.958 108.800 0.185 0.000 2.325 80 G HA2 0.188 4.148 3.960 -0.000 0.000 0.285 80 G HA3 0.188 4.148 3.960 -0.000 0.000 0.285 80 G C -1.217 173.746 174.900 0.105 0.000 1.303 80 G CA -0.813 44.364 45.100 0.130 0.000 0.970 80 G HN 0.117 nan 8.290 nan 0.000 0.490 81 T N -0.140 114.424 114.554 0.016 0.000 2.893 81 T HA 0.784 5.134 4.350 -0.000 0.000 0.291 81 T C -0.083 174.522 174.700 -0.158 0.000 1.028 81 T CA 0.055 62.105 62.100 -0.084 0.000 0.995 81 T CB 1.653 70.458 68.868 -0.104 0.000 1.051 81 T HN 1.903 nan 8.240 nan 0.000 0.470 82 V N 0.635 120.381 119.914 -0.280 0.000 2.914 82 V HA 0.904 5.024 4.120 -0.000 0.000 0.314 82 V C -1.069 174.793 176.094 -0.387 0.000 1.084 82 V CA -1.173 60.869 62.300 -0.430 0.000 0.963 82 V CB 2.091 33.404 31.823 -0.849 0.000 1.025 82 V HN 0.867 nan 8.190 nan 0.000 0.432 83 R N 1.332 121.628 120.500 -0.340 0.000 2.668 83 R HA 0.856 5.196 4.340 -0.000 0.000 0.272 83 R C -0.013 176.154 176.300 -0.222 0.000 1.019 83 R CA -0.031 55.914 56.100 -0.258 0.000 0.894 83 R CB 2.392 32.589 30.300 -0.171 0.000 1.228 83 R HN 1.303 nan 8.270 nan 0.000 0.460 84 G N 0.789 109.467 108.800 -0.203 0.000 2.704 84 G HA2 0.354 4.314 3.960 -0.000 0.000 0.118 84 G HA3 0.354 4.314 3.960 -0.000 0.000 0.118 84 G C -1.983 172.874 174.900 -0.072 0.000 1.197 84 G CA -0.318 44.692 45.100 -0.150 0.000 1.152 84 G HN 0.525 nan 8.290 nan 0.000 0.571 85 Y N -1.587 118.611 120.300 -0.171 0.000 2.558 85 Y HA 0.765 5.315 4.550 -0.000 0.000 0.333 85 Y C -1.130 174.666 175.900 -0.172 0.000 1.125 85 Y CA -2.149 55.840 58.100 -0.185 0.000 1.039 85 Y CB 0.615 39.035 38.460 -0.067 0.000 1.331 85 Y HN 0.420 nan 8.280 nan 0.000 0.456 86 F N 2.138 122.120 119.950 0.053 0.000 2.553 86 F HA 0.508 5.034 4.527 -0.000 0.000 0.356 86 F C 0.584 176.350 175.800 -0.057 0.000 1.142 86 F CA 0.668 58.614 58.000 -0.090 0.000 1.322 86 F CB 0.802 39.759 39.000 -0.071 0.000 1.126 86 F HN 0.680 nan 8.300 nan 0.000 0.599 87 S N 1.507 117.191 115.700 -0.028 0.000 2.611 87 S HA 0.494 4.964 4.470 -0.000 0.000 0.268 87 S C -1.249 173.211 174.600 -0.233 0.000 1.156 87 S CA -1.229 56.929 58.200 -0.070 0.000 0.817 87 S CB 2.666 65.850 63.200 -0.026 0.000 1.122 87 S HN 0.528 nan 8.310 nan 0.000 0.466 88 K N 0.986 121.408 120.400 0.036 0.000 2.464 88 K HA 0.644 4.964 4.320 -0.000 0.000 0.253 88 K C -2.089 174.740 176.600 0.382 0.000 0.933 88 K CA -0.383 56.002 56.287 0.163 0.000 0.801 88 K CB 2.015 34.528 32.500 0.023 0.000 1.271 88 K HN 0.778 nan 8.250 nan 0.000 0.430 89 D N 1.176 121.835 120.400 0.433 0.000 2.738 89 D HA 0.153 4.793 4.640 -0.000 0.000 0.308 89 D C -1.358 175.059 176.300 0.196 0.000 1.311 89 D CA -0.374 53.829 54.000 0.337 0.000 0.799 89 D CB 2.144 43.208 40.800 0.441 0.000 1.332 89 D HN 0.209 nan 8.370 nan 0.000 0.441 90 V N 2.382 122.386 119.914 0.151 0.000 2.387 90 V HA 0.239 4.359 4.120 -0.000 0.000 0.260 90 V C 0.334 176.458 176.094 0.051 0.000 1.054 90 V CA -0.231 62.129 62.300 0.099 0.000 0.967 90 V CB -0.025 31.855 31.823 0.096 0.000 1.036 90 V HN 0.241 nan 8.190 nan 0.000 0.481 91 I N 4.276 124.856 120.570 0.017 0.000 2.440 91 I HA 0.348 4.518 4.170 -0.000 0.000 0.294 91 I C 0.636 176.747 176.117 -0.011 0.000 0.995 91 I CA 0.866 62.140 61.300 -0.043 0.000 1.306 91 I CB 1.641 39.568 38.000 -0.121 0.000 1.407 91 I HN 0.521 nan 8.210 nan 0.000 0.501 92 S N 6.211 121.923 115.700 0.021 0.000 2.482 92 S HA 0.703 5.172 4.470 -0.000 0.000 0.303 92 S C -0.927 173.716 174.600 0.072 0.000 1.091 92 S CA -0.461 57.766 58.200 0.044 0.000 1.057 92 S CB 1.421 64.659 63.200 0.064 0.000 1.031 92 S HN 0.228 nan 8.310 nan 0.000 0.485 93 L N 3.215 124.473 121.223 0.058 0.000 2.481 93 L HA 0.542 4.881 4.340 -0.000 0.000 0.255 93 L C 0.966 177.870 176.870 0.056 0.000 1.192 93 L CA 0.424 55.318 54.840 0.090 0.000 0.924 93 L CB -0.213 41.884 42.059 0.064 0.000 1.179 93 L HN 1.013 nan 8.230 nan 0.000 0.491 94 G N 2.624 111.465 108.800 0.068 0.000 2.536 94 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.277 94 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.277 94 G C 0.501 175.423 174.900 0.036 0.000 1.155 94 G CA 0.462 45.591 45.100 0.048 0.000 0.960 94 G HN 0.564 nan 8.290 nan 0.000 0.544 95 D N 1.291 121.706 120.400 0.024 0.000 2.340 95 D HA 0.244 4.884 4.640 -0.000 0.000 0.220 95 D C 1.143 177.453 176.300 0.018 0.000 1.039 95 D CA 0.440 54.452 54.000 0.020 0.000 0.866 95 D CB -0.067 40.741 40.800 0.015 0.000 0.913 95 D HN 0.608 nan 8.370 nan 0.000 0.523 96 L N 0.699 121.931 121.223 0.016 0.000 2.346 96 L HA 0.528 4.868 4.340 -0.000 0.000 0.274 96 L C -0.137 176.739 176.870 0.010 0.000 1.007 96 L CA -0.890 53.955 54.840 0.009 0.000 0.818 96 L CB 2.010 44.069 42.059 -0.001 0.000 1.284 96 L HN -0.048 nan 8.230 nan 0.000 0.424 97 S N 3.529 119.236 115.700 0.011 0.000 2.570 97 S HA 0.928 5.398 4.470 -0.000 0.000 0.286 97 S C -0.831 173.777 174.600 0.014 0.000 1.099 97 S CA -0.782 57.427 58.200 0.015 0.000 0.913 97 S CB 2.446 65.664 63.200 0.030 0.000 1.085 97 S HN 0.701 nan 8.310 nan 0.000 0.480 98 L N -2.141 119.093 121.223 0.019 0.000 2.612 98 L HA 0.716 5.056 4.340 -0.000 0.000 0.256 98 L C -3.552 173.368 176.870 0.083 0.000 0.949 98 L CA -2.280 52.584 54.840 0.040 0.000 0.867 98 L CB 1.802 43.875 42.059 0.023 0.000 1.417 98 L HN 0.336 nan 8.230 nan 0.000 0.414 99 P HA 0.309 nan 4.420 nan 0.000 0.280 99 P C -1.773 175.640 177.300 0.190 0.000 1.300 99 P CA 0.392 63.566 63.100 0.123 0.000 0.785 99 P CB 0.054 31.800 31.700 0.077 0.000 0.874 100 Y N 2.550 122.874 120.300 0.039 0.000 2.462 100 Y HA 0.370 4.920 4.550 -0.000 0.000 0.346 100 Y C 0.383 176.357 175.900 0.122 0.000 0.976 100 Y CA -1.304 56.819 58.100 0.038 0.000 1.044 100 Y CB 2.043 40.503 38.460 -0.001 0.000 1.230 100 Y HN 0.091 nan 8.280 nan 0.000 0.455 101 K N 6.579 126.774 120.400 -0.342 0.000 2.310 101 K HA 0.300 4.620 4.320 -0.000 0.000 0.290 101 K C -1.289 175.283 176.600 -0.048 0.000 1.077 101 K CA -0.106 56.043 56.287 -0.230 0.000 0.922 101 K CB -0.106 32.128 32.500 -0.442 0.000 1.057 101 K HN 0.513 nan 8.250 nan 0.000 0.479 102 F N 3.004 122.979 119.950 0.042 0.000 2.712 102 F HA 0.654 5.180 4.527 -0.000 0.000 0.367 102 F C -0.866 175.080 175.800 0.244 0.000 1.132 102 F CA -1.427 56.657 58.000 0.141 0.000 1.066 102 F CB 0.644 39.678 39.000 0.057 0.000 1.416 102 F HN 0.154 nan 8.300 nan 0.000 0.515 103 I N 0.603 121.241 120.570 0.113 0.000 2.603 103 I HA 0.332 4.502 4.170 -0.000 0.000 0.300 103 I C -0.925 175.182 176.117 -0.016 0.000 1.017 103 I CA -0.714 60.523 61.300 -0.104 0.000 1.098 103 I CB 2.037 39.998 38.000 -0.066 0.000 1.279 103 I HN 0.617 nan 8.210 nan 0.000 0.437 104 E N 4.336 124.356 120.200 -0.299 0.000 2.102 104 E HA 0.326 4.675 4.350 -0.000 0.000 0.263 104 E C -1.000 175.414 176.600 -0.308 0.000 0.894 104 E CA -0.544 55.719 56.400 -0.228 0.000 0.746 104 E CB 2.019 31.415 29.700 -0.508 0.000 1.129 104 E HN 0.256 nan 8.360 nan 0.000 0.416 105 V N 2.941 122.814 119.914 -0.068 0.000 2.715 105 V HA 0.001 4.121 4.120 -0.000 0.000 0.299 105 V C 0.829 176.873 176.094 -0.083 0.000 1.054 105 V CA 0.903 63.107 62.300 -0.161 0.000 1.077 105 V CB 1.483 33.139 31.823 -0.278 0.000 0.972 105 V HN 0.833 nan 8.190 nan 0.000 0.484 106 T N 1.616 116.122 114.554 -0.081 0.000 2.966 106 T HA 0.138 4.488 4.350 -0.000 0.000 0.254 106 T C -0.144 174.547 174.700 -0.015 0.000 0.961 106 T CA -0.011 62.096 62.100 0.011 0.000 0.915 106 T CB 0.219 69.143 68.868 0.092 0.000 1.186 106 T HN 0.668 nan 8.240 nan 0.000 0.505 107 D N 0.769 121.120 120.400 -0.082 0.000 2.549 107 D HA 0.660 5.300 4.640 -0.000 0.000 0.251 107 D C -0.111 176.094 176.300 -0.159 0.000 1.153 107 D CA -0.521 53.427 54.000 -0.087 0.000 0.861 107 D CB 1.523 42.275 40.800 -0.081 0.000 1.207 107 D HN 0.111 nan 8.370 nan 0.000 0.543 108 A N 3.482 126.229 122.820 -0.120 0.000 2.600 108 A HA 0.125 4.444 4.320 -0.000 0.000 0.252 108 A C 1.412 178.961 177.584 -0.059 0.000 1.200 108 A CA -0.184 51.744 52.037 -0.182 0.000 0.981 108 A CB 0.302 19.145 19.000 -0.262 0.000 1.207 108 A HN 0.494 nan 8.150 nan 0.000 0.577 109 D N 1.406 121.797 120.400 -0.015 0.000 2.220 109 D HA -0.206 4.434 4.640 -0.000 0.000 0.198 109 D C 0.603 176.914 176.300 0.019 0.000 1.001 109 D CA 1.810 55.822 54.000 0.019 0.000 0.875 109 D CB -0.063 40.743 40.800 0.010 0.000 0.921 109 D HN 0.475 nan 8.370 nan 0.000 0.454 110 D N -0.190 120.205 120.400 -0.010 0.000 2.264 110 D HA -0.086 4.554 4.640 -0.000 0.000 0.208 110 D C 1.661 177.981 176.300 0.034 0.000 0.966 110 D CA 0.116 54.117 54.000 0.001 0.000 0.864 110 D CB -0.087 40.697 40.800 -0.028 0.000 0.933 110 D HN 0.122 nan 8.370 nan 0.000 0.499 111 L N 0.889 122.136 121.223 0.039 0.000 2.627 111 L HA 0.073 4.413 4.340 -0.000 0.000 0.233 111 L C 0.358 177.332 176.870 0.173 0.000 1.144 111 L CA 0.458 55.363 54.840 0.109 0.000 0.892 111 L CB -0.266 41.835 42.059 0.069 0.000 1.039 111 L HN -0.153 nan 8.230 nan 0.000 0.442 112 E N -0.096 120.185 120.200 0.135 0.000 2.371 112 E HA 0.156 4.506 4.350 -0.000 0.000 0.257 112 E C -1.643 175.027 176.600 0.115 0.000 1.134 112 E CA -1.755 54.725 56.400 0.133 0.000 0.919 112 E CB -0.010 29.748 29.700 0.096 0.000 1.025 112 E HN 0.011 nan 8.360 nan 0.000 0.438 113 P HA 0.041 nan 4.420 nan 0.000 0.245 113 P C 0.856 178.230 177.300 0.123 0.000 1.206 113 P CA 0.252 63.412 63.100 0.100 0.000 0.781 113 P CB 0.195 31.945 31.700 0.084 0.000 0.994 114 I N -1.130 119.542 120.570 0.169 0.000 2.039 114 I HA -0.300 3.870 4.170 -0.000 0.000 0.233 114 I C 2.241 178.502 176.117 0.239 0.000 1.040 114 I CA 1.794 63.230 61.300 0.226 0.000 1.308 114 I CB -1.540 36.636 38.000 0.293 0.000 1.035 114 I HN -0.076 nan 8.210 nan 0.000 0.392 115 Y N 1.998 122.366 120.300 0.113 0.000 2.014 115 Y HA -0.378 4.172 4.550 -0.000 0.000 0.272 115 Y C 2.988 178.822 175.900 -0.111 0.000 1.164 115 Y CA 2.026 60.101 58.100 -0.041 0.000 1.114 115 Y CB -1.024 37.455 38.460 0.031 0.000 0.961 115 Y HN 0.352 nan 8.280 nan 0.000 0.489 116 S N -1.367 114.316 115.700 -0.028 0.000 2.440 116 S HA -0.152 4.318 4.470 -0.000 0.000 0.240 116 S C 1.943 176.457 174.600 -0.143 0.000 1.014 116 S CA 1.123 59.248 58.200 -0.126 0.000 0.980 116 S CB -1.000 62.195 63.200 -0.009 0.000 0.775 116 S HN 0.584 nan 8.310 nan 0.000 0.499 117 G N -0.261 108.486 108.800 -0.088 0.000 3.192 117 G HA2 0.473 4.433 3.960 -0.000 0.000 0.239 117 G HA3 0.473 4.433 3.960 -0.000 0.000 0.239 117 G C 0.217 175.085 174.900 -0.054 0.000 1.084 117 G CA -0.212 44.853 45.100 -0.057 0.000 0.784 117 G HN 0.444 nan 8.290 nan 0.000 0.540 118 S N -0.371 115.256 115.700 -0.122 0.000 2.748 118 S HA 0.455 4.925 4.470 -0.000 0.000 0.299 118 S C 0.542 175.008 174.600 -0.224 0.000 1.119 118 S CA -0.560 57.607 58.200 -0.055 0.000 0.997 118 S CB 1.565 64.833 63.200 0.114 0.000 1.223 118 S HN 0.093 nan 8.310 nan 0.000 0.541 119 E N 0.320 120.410 120.200 -0.184 0.000 2.490 119 E HA 0.165 4.515 4.350 -0.000 0.000 0.209 119 E C -0.008 176.221 176.600 -0.619 0.000 0.971 119 E CA -0.038 56.158 56.400 -0.340 0.000 0.988 119 E CB 0.041 29.727 29.700 -0.022 0.000 1.029 119 E HN 0.578 nan 8.360 nan 0.000 0.496 120 F N 1.182 120.646 119.950 -0.810 0.000 2.518 120 F HA 0.244 4.771 4.527 0.000 0.000 0.359 120 F C 0.883 176.520 175.800 -0.270 0.000 1.118 120 F CA -0.392 57.233 58.000 -0.625 0.000 1.287 120 F CB 0.764 39.484 39.000 -0.466 0.000 1.132 120 F HN -0.334 nan 8.300 nan 0.000 0.587 121 D N 1.942 122.255 120.400 -0.145 0.000 2.201 121 D HA 0.199 4.839 4.640 -0.000 0.000 0.209 121 D C 0.923 177.212 176.300 -0.018 0.000 0.961 121 D CA 1.227 55.193 54.000 -0.058 0.000 0.861 121 D CB 0.313 41.155 40.800 0.070 0.000 0.997 121 D HN 0.761 nan 8.370 nan 0.000 0.486 122 G N -0.464 108.198 108.800 -0.230 0.000 2.827 122 G HA2 0.642 4.602 3.960 -0.000 0.000 0.296 122 G HA3 0.642 4.602 3.960 -0.000 0.000 0.296 122 G C -1.391 173.173 174.900 -0.561 0.000 1.362 122 G CA -0.604 43.953 45.100 -0.904 0.000 0.809 122 G HN -0.010 nan 8.290 nan 0.000 0.522 123 I N 0.062 119.934 120.570 -1.163 0.000 2.569 123 I HA 0.493 4.663 4.170 -0.000 0.000 0.296 123 I C -1.032 174.744 176.117 -0.568 0.000 1.028 123 I CA -0.740 60.178 61.300 -0.636 0.000 1.082 123 I CB 2.441 40.165 38.000 -0.460 0.000 1.264 123 I HN 0.284 nan 8.210 nan 0.000 0.429 124 L N 5.161 126.041 121.223 -0.571 0.000 2.342 124 L HA 0.661 5.000 4.340 -0.000 0.000 0.276 124 L C 0.405 177.080 176.870 -0.325 0.000 0.997 124 L CA -0.218 54.252 54.840 -0.618 0.000 0.838 124 L CB 1.164 42.577 42.059 -1.077 0.000 1.224 124 L HN 0.728 nan 8.230 nan 0.000 0.416 125 G N 3.703 112.412 108.800 -0.151 0.000 2.683 125 G HA2 0.346 4.306 3.960 -0.000 0.000 0.260 125 G HA3 0.346 4.306 3.960 -0.000 0.000 0.260 125 G C 0.109 174.955 174.900 -0.090 0.000 1.238 125 G CA -0.292 44.782 45.100 -0.044 0.000 0.934 125 G HN 0.711 nan 8.290 nan 0.000 0.534 126 L N 0.026 121.237 121.223 -0.019 0.000 4.070 126 L HA 0.220 4.560 4.340 -0.000 0.000 0.398 126 L C 1.385 178.382 176.870 0.213 0.000 1.215 126 L CA -0.074 54.717 54.840 -0.082 0.000 1.332 126 L CB 0.049 41.910 42.059 -0.330 0.000 1.499 126 L HN 0.754 nan 8.230 nan 0.000 0.613 127 G N -0.485 108.407 108.800 0.153 0.000 2.546 127 G HA2 0.198 4.158 3.960 -0.000 0.000 0.239 127 G HA3 0.198 4.158 3.960 -0.000 0.000 0.239 127 G C -1.288 173.618 174.900 0.010 0.000 1.476 127 G CA -0.156 45.001 45.100 0.096 0.000 1.064 127 G HN 0.010 nan 8.290 nan 0.000 0.561 128 W N -0.476 120.727 121.300 -0.162 0.000 2.449 128 W HA 0.510 5.170 4.660 0.000 0.000 0.331 128 W C 1.566 178.031 176.519 -0.091 0.000 1.119 128 W CA -0.727 56.558 57.345 -0.100 0.000 1.240 128 W CB 1.688 31.043 29.460 -0.176 0.000 1.251 128 W HN 0.560 nan 8.180 nan 0.000 0.576 129 K N 0.580 121.023 120.400 0.072 0.000 2.144 129 K HA -0.274 4.046 4.320 -0.000 0.000 0.209 129 K C 0.451 177.079 176.600 0.046 0.000 1.047 129 K CA 2.334 58.635 56.287 0.022 0.000 0.927 129 K CB -0.062 32.433 32.500 -0.009 0.000 0.716 129 K HN 0.502 nan 8.250 nan 0.000 0.454 130 D N -0.127 120.327 120.400 0.090 0.000 2.363 130 D HA -0.036 4.604 4.640 -0.000 0.000 0.226 130 D C 1.085 177.392 176.300 0.011 0.000 1.020 130 D CA 0.241 54.268 54.000 0.046 0.000 0.892 130 D CB 0.332 41.163 40.800 0.051 0.000 0.900 130 D HN 0.179 nan 8.370 nan 0.000 0.531 131 L N -0.395 120.823 121.223 -0.008 0.000 2.575 131 L HA 0.244 4.584 4.340 -0.000 0.000 0.228 131 L C 0.564 177.398 176.870 -0.060 0.000 1.075 131 L CA 0.116 54.902 54.840 -0.090 0.000 0.867 131 L CB 0.043 41.972 42.059 -0.217 0.000 1.097 131 L HN -0.115 nan 8.230 nan 0.000 0.485 132 S N 0.453 116.144 115.700 -0.015 0.000 2.585 132 S HA 0.314 4.784 4.470 -0.000 0.000 0.273 132 S C 0.177 174.788 174.600 0.017 0.000 1.339 132 S CA -0.617 57.591 58.200 0.013 0.000 1.028 132 S CB 0.444 63.660 63.200 0.027 0.000 0.906 132 S HN 0.115 nan 8.310 nan 0.000 0.528 133 I N 2.572 123.168 120.570 0.043 0.000 2.291 133 I HA 0.495 4.665 4.170 -0.000 0.000 0.290 133 I C 1.387 177.587 176.117 0.137 0.000 1.050 133 I CA 0.361 61.694 61.300 0.055 0.000 1.245 133 I CB -0.471 37.540 38.000 0.020 0.000 1.405 133 I HN 1.146 nan 8.210 nan 0.000 0.478 134 G N 4.612 113.462 108.800 0.083 0.000 2.296 134 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.188 134 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.188 134 G C 0.483 175.355 174.900 -0.047 0.000 1.000 134 G CA 0.170 45.297 45.100 0.044 0.000 0.672 134 G HN 0.813 nan 8.290 nan 0.000 0.483 135 S N -0.288 115.395 115.700 -0.029 0.000 3.749 135 S HA -0.191 4.279 4.470 -0.000 0.000 0.348 135 S C 0.535 175.082 174.600 -0.088 0.000 1.045 135 S CA 0.755 58.928 58.200 -0.046 0.000 1.051 135 S CB -1.966 61.207 63.200 -0.046 0.000 0.898 135 S HN 1.156 nan 8.310 nan 0.000 0.472 136 I N 1.796 122.307 120.570 -0.098 0.000 2.471 136 I HA 0.167 4.337 4.170 -0.000 0.000 0.286 136 I C 0.810 176.861 176.117 -0.111 0.000 1.079 136 I CA -0.358 60.839 61.300 -0.172 0.000 1.398 136 I CB 0.484 38.362 38.000 -0.203 0.000 1.403 136 I HN 0.322 nan 8.210 nan 0.000 0.530 137 D N 9.549 129.872 120.400 -0.128 0.000 2.434 137 D HA 0.088 4.728 4.640 -0.000 0.000 0.252 137 D C -2.061 174.270 176.300 0.051 0.000 1.185 137 D CA -0.808 53.148 54.000 -0.074 0.000 0.886 137 D CB 0.671 41.427 40.800 -0.072 0.000 1.148 137 D HN 0.253 nan 8.370 nan 0.000 0.483 138 P HA -0.126 nan 4.420 nan 0.000 0.261 138 P C 1.173 178.429 177.300 -0.074 0.000 1.173 138 P CA -0.214 62.858 63.100 -0.047 0.000 0.760 138 P CB 0.937 32.448 31.700 -0.315 0.000 0.783 139 V N 4.730 124.479 119.914 -0.276 0.000 2.230 139 V HA -0.325 3.795 4.120 -0.000 0.000 0.256 139 V C 2.582 178.524 176.094 -0.255 0.000 1.064 139 V CA 2.629 64.582 62.300 -0.577 0.000 1.050 139 V CB -1.184 30.216 31.823 -0.705 0.000 0.666 139 V HN 0.369 nan 8.190 nan 0.000 0.457 140 V N -0.853 118.953 119.914 -0.180 0.000 2.392 140 V HA -0.246 3.874 4.120 -0.000 0.000 0.249 140 V C 2.347 178.431 176.094 -0.018 0.000 1.059 140 V CA 1.974 64.255 62.300 -0.031 0.000 1.051 140 V CB -0.433 31.464 31.823 0.124 0.000 0.658 140 V HN 0.423 nan 8.190 nan 0.000 0.455 141 V N -0.370 119.436 119.914 -0.180 0.000 2.332 141 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 141 V C 2.539 178.563 176.094 -0.117 0.000 1.055 141 V CA 2.405 64.541 62.300 -0.273 0.000 1.038 141 V CB -0.478 31.021 31.823 -0.541 0.000 0.651 141 V HN 0.574 nan 8.190 nan 0.000 0.450 142 E N 0.053 120.205 120.200 -0.081 0.000 2.038 142 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 142 E C 1.985 178.577 176.600 -0.014 0.000 1.000 142 E CA 1.405 57.792 56.400 -0.020 0.000 0.803 142 E CB -0.379 29.349 29.700 0.046 0.000 0.750 142 E HN 0.557 nan 8.360 nan 0.000 0.448 143 L N 0.399 121.608 121.223 -0.023 0.000 2.450 143 L HA -0.158 4.182 4.340 -0.000 0.000 0.224 143 L C 2.107 178.982 176.870 0.008 0.000 1.149 143 L CA 0.723 55.559 54.840 -0.008 0.000 0.816 143 L CB -0.340 41.709 42.059 -0.016 0.000 0.932 143 L HN 0.062 nan 8.230 nan 0.000 0.449 144 K N 0.897 121.303 120.400 0.011 0.000 2.044 144 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 144 K C 1.917 178.525 176.600 0.014 0.000 1.045 144 K CA 1.322 57.624 56.287 0.025 0.000 0.951 144 K CB -0.040 32.484 32.500 0.039 0.000 0.738 144 K HN 0.043 nan 8.250 nan 0.000 0.443 145 K N 0.681 121.082 120.400 0.002 0.000 2.020 145 K HA -0.195 4.125 4.320 -0.000 0.000 0.212 145 K C 1.861 178.464 176.600 0.005 0.000 1.050 145 K CA 1.915 58.203 56.287 0.001 0.000 0.929 145 K CB -0.287 32.207 32.500 -0.009 0.000 0.714 145 K HN 0.355 nan 8.250 nan 0.000 0.443 146 Q N 1.238 121.041 119.800 0.006 0.000 2.476 146 Q HA -0.001 4.339 4.340 -0.000 0.000 0.215 146 Q C -0.904 175.102 176.000 0.010 0.000 0.966 146 Q CA -0.093 55.715 55.803 0.008 0.000 0.976 146 Q CB -0.795 27.949 28.738 0.010 0.000 0.988 146 Q HN 0.346 nan 8.270 nan 0.000 0.526 147 N N 0.975 119.682 118.700 0.012 0.000 2.652 147 N HA -0.245 4.495 4.740 -0.000 0.000 0.281 147 N C -0.099 175.419 175.510 0.014 0.000 1.084 147 N CA 0.274 53.333 53.050 0.014 0.000 0.775 147 N CB -0.275 38.219 38.487 0.012 0.000 0.923 147 N HN 0.296 nan 8.380 nan 0.000 0.558 148 K N -0.126 120.283 120.400 0.015 0.000 2.491 148 K HA 0.323 4.643 4.320 -0.000 0.000 0.211 148 K C -0.485 176.125 176.600 0.016 0.000 1.210 148 K CA -0.001 56.295 56.287 0.014 0.000 1.003 148 K CB 0.881 33.387 32.500 0.010 0.000 1.009 148 K HN 0.256 nan 8.250 nan 0.000 0.577 149 I N 0.171 120.754 120.570 0.022 0.000 2.722 149 I HA 0.049 4.219 4.170 -0.000 0.000 0.292 149 I C -0.316 175.820 176.117 0.033 0.000 1.267 149 I CA -0.467 60.849 61.300 0.027 0.000 1.036 149 I CB 2.077 40.096 38.000 0.033 0.000 1.281 149 I HN -0.043 nan 8.210 nan 0.000 0.423 150 D N 3.216 123.634 120.400 0.031 0.000 2.370 150 D HA -0.228 4.412 4.640 -0.000 0.000 0.190 150 D C 0.119 176.442 176.300 0.039 0.000 1.019 150 D CA 2.038 56.056 54.000 0.031 0.000 0.869 150 D CB 0.014 40.832 40.800 0.030 0.000 0.944 150 D HN 0.450 nan 8.370 nan 0.000 0.456 151 N N -1.740 116.990 118.700 0.050 0.000 2.357 151 N HA 0.483 5.223 4.740 -0.000 0.000 0.284 151 N C -1.416 174.149 175.510 0.091 0.000 1.236 151 N CA -0.483 52.604 53.050 0.062 0.000 0.774 151 N CB 1.952 40.471 38.487 0.054 0.000 1.534 151 N HN -0.001 nan 8.380 nan 0.000 0.478 152 A N 1.576 124.467 122.820 0.119 0.000 2.990 152 A HA 0.471 4.791 4.320 -0.000 0.000 0.282 152 A C -0.563 177.174 177.584 0.256 0.000 1.688 152 A CA 0.123 52.276 52.037 0.194 0.000 1.391 152 A CB -1.295 17.824 19.000 0.197 0.000 1.112 152 A HN 0.458 nan 8.150 nan 0.000 0.588 153 L N -1.299 120.048 121.223 0.207 0.000 2.672 153 L HA 0.850 5.190 4.340 -0.000 0.000 0.256 153 L C -0.819 176.123 176.870 0.119 0.000 0.946 153 L CA -1.111 53.787 54.840 0.097 0.000 0.889 153 L CB 0.285 42.311 42.059 -0.056 0.000 1.441 153 L HN 0.340 nan 8.230 nan 0.000 0.418 154 F N -1.709 118.180 119.950 -0.103 0.000 2.594 154 F HA 0.982 5.509 4.527 -0.000 0.000 0.335 154 F C -0.010 175.679 175.800 -0.185 0.000 1.058 154 F CA -0.874 57.033 58.000 -0.155 0.000 0.981 154 F CB 2.028 40.889 39.000 -0.232 0.000 1.289 154 F HN 0.552 nan 8.300 nan 0.000 0.490 155 T N 1.425 115.903 114.554 -0.126 0.000 2.881 155 T HA 0.507 4.857 4.350 -0.000 0.000 0.290 155 T C -1.813 172.737 174.700 -0.251 0.000 1.000 155 T CA -0.344 61.620 62.100 -0.226 0.000 0.978 155 T CB 0.692 69.559 68.868 -0.002 0.000 0.997 155 T HN 0.420 nan 8.240 nan 0.000 0.443 156 F N 3.926 123.756 119.950 -0.200 0.000 2.402 156 F HA 0.529 5.056 4.527 -0.000 0.000 0.355 156 F C -0.586 175.169 175.800 -0.075 0.000 1.123 156 F CA -1.287 56.661 58.000 -0.086 0.000 1.021 156 F CB 1.078 40.117 39.000 0.064 0.000 1.160 156 F HN 0.507 nan 8.300 nan 0.000 0.451 157 Y N 5.540 125.948 120.300 0.180 0.000 2.327 157 Y HA 0.690 5.240 4.550 -0.000 0.000 0.325 157 Y C -1.805 174.120 175.900 0.040 0.000 0.999 157 Y CA -0.988 57.228 58.100 0.194 0.000 1.195 157 Y CB 0.897 39.306 38.460 -0.084 0.000 1.132 157 Y HN 0.442 nan 8.280 nan 0.000 0.455 158 L N 8.471 129.410 121.223 -0.474 0.000 2.333 158 L HA 0.689 5.029 4.340 -0.000 0.000 0.269 158 L C -2.221 174.403 176.870 -0.409 0.000 1.010 158 L CA -2.100 52.442 54.840 -0.496 0.000 0.818 158 L CB 2.307 43.938 42.059 -0.714 0.000 1.306 158 L HN 0.471 nan 8.230 nan 0.000 0.430 159 P HA 0.252 nan 4.420 nan 0.000 0.293 159 P C -1.144 176.196 177.300 0.067 0.000 1.304 159 P CA -0.439 62.738 63.100 0.129 0.000 0.767 159 P CB 1.475 33.344 31.700 0.282 0.000 1.247 160 V N 0.552 120.442 119.914 -0.039 0.000 2.378 160 V HA 0.233 4.353 4.120 -0.000 0.000 0.288 160 V C 1.081 177.187 176.094 0.020 0.000 1.016 160 V CA -0.051 62.221 62.300 -0.045 0.000 0.840 160 V CB -0.269 31.439 31.823 -0.192 0.000 0.994 160 V HN 0.803 nan 8.190 nan 0.000 0.431 161 H N 2.150 121.210 119.070 -0.017 0.000 5.124 161 H HA -0.297 4.259 4.556 -0.000 0.000 0.068 161 H C 0.944 176.228 175.328 -0.074 0.000 0.548 161 H CA 1.997 58.015 56.048 -0.050 0.000 1.054 161 H CB -0.193 29.536 29.762 -0.055 0.000 0.498 161 H HN 0.958 nan 8.280 nan 0.000 0.739 162 D N -1.899 118.537 120.400 0.060 0.000 5.133 162 D HA 0.113 4.753 4.640 -0.000 0.000 0.320 162 D C 0.816 177.072 176.300 -0.073 0.000 1.871 162 D CA 0.518 54.513 54.000 -0.008 0.000 0.997 162 D CB 0.234 41.025 40.800 -0.015 0.000 1.729 162 D HN 0.320 nan 8.370 nan 0.000 0.685 163 K N -0.409 119.936 120.400 -0.091 0.000 9.671 163 K HA -0.341 3.979 4.320 -0.000 0.000 0.509 163 K C -0.585 175.953 176.600 -0.103 0.000 0.371 163 K CA 2.414 58.591 56.287 -0.182 0.000 1.956 163 K CB -2.099 30.157 32.500 -0.406 0.000 0.711 163 K HN 0.988 nan 8.250 nan 0.000 1.081 164 H N -0.935 118.173 119.070 0.063 0.000 2.928 164 H HA 0.595 5.151 4.556 -0.000 0.000 0.285 164 H C 0.492 175.854 175.328 0.057 0.000 1.438 164 H CA -0.472 55.624 56.048 0.081 0.000 1.176 164 H CB 0.399 30.243 29.762 0.136 0.000 1.864 164 H HN 0.225 nan 8.280 nan 0.000 0.567 165 V N -1.742 118.323 119.914 0.252 0.000 3.815 165 V HA 0.859 4.979 4.120 -0.000 0.000 0.269 165 V C 0.716 176.781 176.094 -0.047 0.000 0.928 165 V CA 0.042 62.355 62.300 0.022 0.000 0.912 165 V CB 0.105 31.812 31.823 -0.193 0.000 1.227 165 V HN 1.310 nan 8.190 nan 0.000 0.404 166 G N -1.827 106.766 108.800 -0.345 0.000 2.720 166 G HA2 0.666 4.626 3.960 -0.000 0.000 0.295 166 G HA3 0.666 4.626 3.960 -0.000 0.000 0.295 166 G C -2.175 172.465 174.900 -0.433 0.000 1.437 166 G CA -0.663 44.303 45.100 -0.224 0.000 0.886 166 G HN 0.668 nan 8.290 nan 0.000 0.509 167 Y N -0.677 119.749 120.300 0.210 0.000 2.545 167 Y HA 0.645 5.195 4.550 -0.000 0.000 0.348 167 Y C -0.375 175.505 175.900 -0.033 0.000 1.002 167 Y CA -1.013 57.132 58.100 0.074 0.000 1.039 167 Y CB 2.901 41.420 38.460 0.099 0.000 1.271 167 Y HN 0.515 nan 8.280 nan 0.000 0.467 168 L N 3.110 124.363 121.223 0.050 0.000 2.356 168 L HA 0.492 4.832 4.340 -0.000 0.000 0.264 168 L C -0.224 176.563 176.870 -0.137 0.000 1.029 168 L CA -0.264 54.449 54.840 -0.213 0.000 0.897 168 L CB 0.491 42.269 42.059 -0.468 0.000 1.256 168 L HN 0.698 nan 8.230 nan 0.000 0.444 169 T N 2.472 116.992 114.554 -0.056 0.000 2.771 169 T HA 0.603 4.953 4.350 -0.000 0.000 0.291 169 T C 0.110 174.821 174.700 0.017 0.000 0.954 169 T CA -0.399 61.715 62.100 0.023 0.000 1.045 169 T CB 0.573 69.528 68.868 0.145 0.000 0.917 169 T HN 0.423 nan 8.240 nan 0.000 0.484 170 I N 3.475 124.055 120.570 0.016 0.000 2.392 170 I HA 0.592 4.762 4.170 -0.000 0.000 0.295 170 I C 1.304 177.458 176.117 0.062 0.000 0.985 170 I CA -0.081 61.249 61.300 0.050 0.000 1.221 170 I CB 1.232 39.233 38.000 0.003 0.000 1.366 170 I HN 1.070 nan 8.210 nan 0.000 0.467 171 G N 4.575 113.429 108.800 0.090 0.000 3.146 171 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.242 171 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.242 171 G C 0.211 175.150 174.900 0.065 0.000 1.853 171 G CA -0.249 44.895 45.100 0.073 0.000 1.465 171 G HN 0.955 nan 8.290 nan 0.000 0.537 172 G N -0.147 108.690 108.800 0.061 0.000 2.471 172 G HA2 0.622 4.582 3.960 -0.000 0.000 0.332 172 G HA3 0.622 4.582 3.960 -0.000 0.000 0.332 172 G C -0.095 174.858 174.900 0.089 0.000 1.176 172 G CA -0.651 44.487 45.100 0.062 0.000 0.949 172 G HN 0.812 nan 8.290 nan 0.000 0.488 173 I N 1.607 122.235 120.570 0.097 0.000 2.389 173 I HA 0.037 4.207 4.170 -0.000 0.000 0.295 173 I C 0.401 176.632 176.117 0.190 0.000 1.117 173 I CA -0.149 61.243 61.300 0.154 0.000 1.317 173 I CB 0.703 38.786 38.000 0.138 0.000 1.431 173 I HN 0.283 nan 8.210 nan 0.000 0.521 174 E N 5.347 125.708 120.200 0.269 0.000 2.104 174 E HA -0.011 4.339 4.350 -0.000 0.000 0.278 174 E C 0.974 177.596 176.600 0.038 0.000 1.127 174 E CA 0.183 56.646 56.400 0.104 0.000 0.897 174 E CB 1.088 30.810 29.700 0.036 0.000 1.043 174 E HN 0.579 nan 8.360 nan 0.000 0.410 175 S N 3.688 119.404 115.700 0.027 0.000 2.537 175 S HA -0.130 4.340 4.470 -0.000 0.000 0.240 175 S C 0.487 175.021 174.600 -0.110 0.000 0.981 175 S CA 0.888 59.150 58.200 0.103 0.000 0.948 175 S CB 0.113 63.351 63.200 0.063 0.000 0.759 175 S HN 0.373 nan 8.310 nan 0.000 0.531 176 D N 0.134 120.301 120.400 -0.390 0.000 2.336 176 D HA 0.152 4.792 4.640 -0.000 0.000 0.229 176 D C 0.580 176.501 176.300 -0.631 0.000 1.061 176 D CA 0.268 53.974 54.000 -0.490 0.000 0.875 176 D CB -0.110 40.344 40.800 -0.576 0.000 0.904 176 D HN 0.424 nan 8.370 nan 0.000 0.525 177 F N -0.103 119.568 119.950 -0.465 0.000 2.619 177 F HA 0.141 4.667 4.527 -0.000 0.000 0.293 177 F C 0.368 175.860 175.800 -0.513 0.000 1.119 177 F CA -0.234 57.204 58.000 -0.937 0.000 1.445 177 F CB -0.067 37.675 39.000 -2.097 0.000 1.119 177 F HN -0.089 nan 8.300 nan 0.000 0.573 178 Y N -0.635 119.518 120.300 -0.244 0.000 2.581 178 Y HA 0.592 5.142 4.550 -0.000 0.000 0.345 178 Y C -0.739 175.175 175.900 0.023 0.000 1.036 178 Y CA -3.335 54.781 58.100 0.028 0.000 1.042 178 Y CB 0.106 38.704 38.460 0.229 0.000 1.289 178 Y HN 0.129 nan 8.280 nan 0.000 0.471 179 E N 1.664 121.882 120.200 0.030 0.000 2.115 179 E HA 0.566 4.916 4.350 -0.000 0.000 0.282 179 E C 0.620 177.099 176.600 -0.202 0.000 0.987 179 E CA -0.470 55.862 56.400 -0.114 0.000 0.797 179 E CB 0.994 30.694 29.700 0.001 0.000 1.086 179 E HN 1.307 nan 8.360 nan 0.000 0.397 180 G N 3.937 112.530 108.800 -0.344 0.000 2.575 180 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.267 180 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.267 180 G C -1.982 172.745 174.900 -0.288 0.000 1.264 180 G CA -0.572 44.368 45.100 -0.266 0.000 0.935 180 G HN 0.649 nan 8.290 nan 0.000 0.568 181 P HA 0.194 nan 4.420 nan 0.000 0.274 181 P C -0.219 177.299 177.300 0.363 0.000 1.177 181 P CA 0.773 63.948 63.100 0.125 0.000 0.766 181 P CB 0.135 31.889 31.700 0.090 0.000 0.771 182 L N 1.960 123.374 121.223 0.317 0.000 2.661 182 L HA 0.372 4.712 4.340 -0.000 0.000 0.263 182 L C -0.573 176.355 176.870 0.096 0.000 0.956 182 L CA 0.088 55.069 54.840 0.235 0.000 0.918 182 L CB 1.435 43.673 42.059 0.297 0.000 1.280 182 L HN 0.409 nan 8.230 nan 0.000 0.416 183 T N 0.750 115.311 114.554 0.012 0.000 2.925 183 T HA 0.708 5.058 4.350 -0.000 0.000 0.285 183 T C -0.644 173.955 174.700 -0.169 0.000 1.021 183 T CA -0.533 61.613 62.100 0.077 0.000 1.042 183 T CB 1.372 70.356 68.868 0.193 0.000 1.037 183 T HN 0.313 nan 8.240 nan 0.000 0.481 184 Y N 0.005 120.316 120.300 0.018 0.000 2.409 184 Y HA 0.538 5.088 4.550 -0.000 0.000 0.343 184 Y C 0.312 176.198 175.900 -0.025 0.000 0.973 184 Y CA -1.091 56.964 58.100 -0.076 0.000 1.064 184 Y CB 1.869 40.282 38.460 -0.078 0.000 1.207 184 Y HN 0.550 nan 8.280 nan 0.000 0.452 185 E N 2.149 122.370 120.200 0.035 0.000 2.199 185 E HA 0.256 4.606 4.350 -0.000 0.000 0.269 185 E C -0.157 176.475 176.600 0.053 0.000 0.899 185 E CA -0.952 55.487 56.400 0.065 0.000 0.772 185 E CB 2.596 32.334 29.700 0.064 0.000 1.155 185 E HN 0.480 nan 8.360 nan 0.000 0.408 186 K N 1.295 121.736 120.400 0.067 0.000 2.430 186 K HA -0.037 4.283 4.320 -0.000 0.000 0.245 186 K C 0.867 177.495 176.600 0.047 0.000 0.792 186 K CA 1.087 57.406 56.287 0.053 0.000 0.929 186 K CB -0.135 32.388 32.500 0.039 0.000 0.816 186 K HN 0.364 nan 8.250 nan 0.000 0.874 187 L N -1.197 120.041 121.223 0.025 0.000 4.462 187 L HA 0.128 4.468 4.340 -0.000 0.000 0.441 187 L C -0.339 176.552 176.870 0.034 0.000 1.051 187 L CA 0.812 55.660 54.840 0.012 0.000 1.640 187 L CB -0.165 41.849 42.059 -0.076 0.000 1.727 187 L HN 0.781 nan 8.230 nan 0.000 0.627 188 N N -0.818 117.921 118.700 0.066 0.000 3.540 188 N HA -0.264 4.476 4.740 -0.000 0.000 0.224 188 N C -0.082 175.614 175.510 0.310 0.000 0.162 188 N CA 2.429 55.614 53.050 0.224 0.000 3.550 188 N CB -0.944 37.684 38.487 0.234 0.000 1.144 188 N HN 0.495 nan 8.380 nan 0.000 0.272 189 H N -0.822 118.182 119.070 -0.111 0.000 2.977 189 H HA 0.461 5.017 4.556 -0.000 0.000 0.350 189 H C -1.191 173.931 175.328 -0.344 0.000 1.238 189 H CA -0.823 55.124 56.048 -0.167 0.000 1.124 189 H CB 0.930 30.642 29.762 -0.083 0.000 1.866 189 H HN 0.114 nan 8.280 nan 0.000 0.550 190 D N 1.781 121.991 120.400 -0.317 0.000 2.772 190 D HA 0.151 4.791 4.640 -0.000 0.000 0.273 190 D C 0.370 176.499 176.300 -0.286 0.000 1.233 190 D CA 0.135 53.682 54.000 -0.755 0.000 0.984 190 D CB 0.823 41.127 40.800 -0.827 0.000 1.000 190 D HN 0.188 nan 8.370 nan 0.000 0.514 191 L N -0.599 120.521 121.223 -0.172 0.000 3.517 191 L HA 0.256 4.596 4.340 -0.000 0.000 0.192 191 L C 0.109 176.935 176.870 -0.075 0.000 1.303 191 L CA 0.036 54.839 54.840 -0.063 0.000 1.685 191 L CB -0.613 41.454 42.059 0.014 0.000 1.877 191 L HN 0.050 nan 8.230 nan 0.000 0.882 192 Y N -1.246 119.064 120.300 0.017 0.000 2.301 192 Y HA 0.101 4.651 4.550 -0.000 0.000 0.328 192 Y C -0.357 175.584 175.900 0.069 0.000 1.242 192 Y CA -0.595 57.552 58.100 0.078 0.000 1.323 192 Y CB -0.005 38.521 38.460 0.111 0.000 1.266 192 Y HN 0.138 nan 8.280 nan 0.000 0.527 193 W N 3.919 125.465 121.300 0.409 0.000 2.812 193 W HA 0.166 4.825 4.660 -0.000 0.000 0.376 193 W C -0.142 176.506 176.519 0.214 0.000 1.309 193 W CA -0.246 57.300 57.345 0.335 0.000 1.479 193 W CB -0.436 29.309 29.460 0.476 0.000 1.595 193 W HN 0.365 nan 8.180 nan 0.000 0.508 194 Q N 4.041 124.001 119.800 0.266 0.000 2.342 194 Q HA 0.778 5.118 4.340 -0.000 0.000 0.267 194 Q C -0.171 175.895 176.000 0.111 0.000 1.038 194 Q CA -1.002 54.897 55.803 0.160 0.000 0.832 194 Q CB 2.202 30.999 28.738 0.099 0.000 1.323 194 Q HN 0.517 nan 8.270 nan 0.000 0.448 195 I N -1.983 118.637 120.570 0.085 0.000 3.170 195 I HA 0.546 4.716 4.170 -0.000 0.000 0.312 195 I C -1.145 175.003 176.117 0.051 0.000 1.085 195 I CA -1.335 60.009 61.300 0.074 0.000 0.999 195 I CB 2.165 40.221 38.000 0.094 0.000 1.233 195 I HN 0.488 nan 8.210 nan 0.000 0.467 196 D N 2.992 123.427 120.400 0.057 0.000 2.540 196 D HA 0.525 5.165 4.640 -0.000 0.000 0.251 196 D C -0.384 175.939 176.300 0.040 0.000 1.159 196 D CA -0.088 53.935 54.000 0.039 0.000 0.974 196 D CB 0.727 41.552 40.800 0.042 0.000 0.996 196 D HN 0.293 nan 8.370 nan 0.000 0.512 197 L N 0.301 121.537 121.223 0.022 0.000 2.365 197 L HA 0.469 4.809 4.340 -0.000 0.000 0.267 197 L C 0.178 177.027 176.870 -0.035 0.000 1.033 197 L CA -0.895 53.966 54.840 0.036 0.000 0.802 197 L CB 1.178 43.281 42.059 0.074 0.000 1.267 197 L HN 0.090 nan 8.230 nan 0.000 0.457 198 D N 1.996 122.373 120.400 -0.039 0.000 2.479 198 D HA 0.335 4.975 4.640 -0.000 0.000 0.247 198 D C -0.322 175.928 176.300 -0.082 0.000 1.119 198 D CA -0.306 53.618 54.000 -0.125 0.000 0.922 198 D CB 0.913 41.579 40.800 -0.222 0.000 1.014 198 D HN 0.098 nan 8.370 nan 0.000 0.510 199 I N 3.499 123.956 120.570 -0.190 0.000 2.588 199 I HA 0.132 4.302 4.170 -0.000 0.000 0.283 199 I C 0.709 176.805 176.117 -0.036 0.000 1.119 199 I CA 0.416 61.597 61.300 -0.198 0.000 1.419 199 I CB 0.343 37.822 38.000 -0.867 0.000 1.394 199 I HN 0.344 nan 8.210 nan 0.000 0.562 200 H N 4.972 123.967 119.070 -0.125 0.000 2.919 200 H HA 0.199 4.755 4.556 0.000 0.000 0.270 200 H C -1.371 173.839 175.328 -0.197 0.000 1.412 200 H CA -0.866 55.039 56.048 -0.239 0.000 1.261 200 H CB 0.294 29.959 29.762 -0.162 0.000 1.850 200 H HN 0.434 nan 8.280 nan 0.000 0.478 201 F N -0.286 119.490 119.950 -0.289 0.000 1.806 201 F HA 0.515 5.042 4.527 0.000 0.000 0.245 201 F C 1.479 177.242 175.800 -0.061 0.000 1.158 201 F CA 0.323 58.141 58.000 -0.304 0.000 1.289 201 F CB -0.436 38.515 39.000 -0.082 0.000 1.718 201 F HN 0.695 nan 8.300 nan 0.000 0.480 202 G N 0.808 109.704 108.800 0.160 0.000 3.078 202 G HA2 0.121 4.081 3.960 -0.000 0.000 0.163 202 G HA3 0.121 4.081 3.960 -0.000 0.000 0.163 202 G C 0.318 175.313 174.900 0.159 0.000 1.894 202 G CA 0.160 45.472 45.100 0.353 0.000 0.951 202 G HN 0.242 nan 8.290 nan 0.000 0.446 203 K N -0.104 120.274 120.400 -0.036 0.000 2.576 203 K HA 0.244 4.563 4.320 -0.000 0.000 0.209 203 K C -0.834 175.510 176.600 -0.425 0.000 1.049 203 K CA -0.300 55.854 56.287 -0.221 0.000 1.140 203 K CB 0.057 32.378 32.500 -0.298 0.000 0.871 203 K HN 0.385 nan 8.250 nan 0.000 0.479 204 Y N 0.129 120.286 120.300 -0.239 0.000 2.958 204 Y HA 0.227 4.777 4.550 -0.000 0.000 0.336 204 Y C -0.178 175.663 175.900 -0.098 0.000 1.160 204 Y CA -0.891 57.027 58.100 -0.303 0.000 1.292 204 Y CB 0.512 38.520 38.460 -0.754 0.000 1.306 204 Y HN -0.264 nan 8.280 nan 0.000 0.547 205 V N 4.278 124.195 119.914 0.005 0.000 2.546 205 V HA 0.325 4.445 4.120 -0.000 0.000 0.284 205 V C 0.035 176.144 176.094 0.025 0.000 1.050 205 V CA -0.509 61.752 62.300 -0.065 0.000 0.981 205 V CB 1.553 33.203 31.823 -0.288 0.000 0.990 205 V HN 0.692 nan 8.190 nan 0.000 0.474 206 M N 4.106 123.705 119.600 -0.001 0.000 2.267 206 M HA 0.431 4.911 4.480 -0.000 0.000 0.289 206 M C -0.918 175.336 176.300 -0.077 0.000 1.043 206 M CA -0.505 54.796 55.300 0.001 0.000 0.928 206 M CB 2.067 34.683 32.600 0.025 0.000 1.613 206 M HN 0.639 nan 8.290 nan 0.000 0.450 207 Q N 4.199 123.969 119.800 -0.051 0.000 2.295 207 Q HA 0.232 4.572 4.340 -0.000 0.000 0.259 207 Q C -0.307 175.667 176.000 -0.043 0.000 0.976 207 Q CA 0.147 55.915 55.803 -0.059 0.000 0.923 207 Q CB 0.654 29.366 28.738 -0.044 0.000 1.185 207 Q HN 0.672 nan 8.270 nan 0.000 0.410 208 K N -0.200 120.170 120.400 -0.050 0.000 3.274 208 K HA -0.251 4.069 4.320 -0.000 0.000 0.300 208 K C -0.191 176.391 176.600 -0.030 0.000 1.230 208 K CA 0.364 56.635 56.287 -0.027 0.000 0.884 208 K CB -1.709 30.788 32.500 -0.006 0.000 1.242 208 K HN 0.766 nan 8.250 nan 0.000 0.467 209 A N 1.851 124.630 122.820 -0.068 0.000 2.598 209 A HA -0.013 4.307 4.320 -0.000 0.000 0.239 209 A C 0.422 177.997 177.584 -0.014 0.000 1.032 209 A CA 0.481 52.490 52.037 -0.046 0.000 0.760 209 A CB 0.050 18.906 19.000 -0.241 0.000 0.946 209 A HN 0.396 nan 8.150 nan 0.000 0.512 210 N N 1.377 120.104 118.700 0.045 0.000 2.440 210 N HA 0.359 5.099 4.740 -0.000 0.000 0.265 210 N C -0.294 175.244 175.510 0.047 0.000 1.239 210 N CA 0.975 54.037 53.050 0.020 0.000 0.909 210 N CB 0.403 38.876 38.487 -0.023 0.000 1.066 210 N HN 0.788 nan 8.380 nan 0.000 0.474 211 A N 3.577 126.399 122.820 0.005 0.000 2.291 211 A HA 0.506 4.826 4.320 -0.000 0.000 0.311 211 A C -0.838 176.737 177.584 -0.014 0.000 1.224 211 A CA -0.712 51.311 52.037 -0.024 0.000 0.821 211 A CB 0.945 19.879 19.000 -0.111 0.000 1.172 211 A HN 0.475 nan 8.150 nan 0.000 0.494 212 V N 4.142 124.042 119.914 -0.023 0.000 2.347 212 V HA 0.199 4.319 4.120 -0.000 0.000 0.280 212 V C 0.038 176.178 176.094 0.078 0.000 1.021 212 V CA -0.412 61.914 62.300 0.044 0.000 0.847 212 V CB 1.506 33.285 31.823 -0.073 0.000 0.990 212 V HN 0.641 nan 8.190 nan 0.000 0.444 213 V N 4.803 124.843 119.914 0.210 0.000 2.421 213 V HA 0.223 4.343 4.120 -0.000 0.000 0.271 213 V C 0.124 176.396 176.094 0.296 0.000 1.031 213 V CA 0.055 62.507 62.300 0.255 0.000 1.032 213 V CB 0.725 32.838 31.823 0.484 0.000 1.009 213 V HN 0.806 nan 8.190 nan 0.000 0.477 214 D N 3.247 123.743 120.400 0.161 0.000 2.549 214 D HA 0.269 4.909 4.640 -0.000 0.000 0.251 214 D C 1.008 177.308 176.300 -0.001 0.000 1.153 214 D CA -0.182 53.892 54.000 0.123 0.000 0.861 214 D CB 2.327 43.194 40.800 0.113 0.000 1.207 214 D HN 0.508 nan 8.370 nan 0.000 0.543 215 S N 1.448 117.084 115.700 -0.106 0.000 2.461 215 S HA 0.007 4.476 4.470 -0.000 0.000 0.228 215 S C 1.729 176.241 174.600 -0.148 0.000 1.005 215 S CA 0.565 58.552 58.200 -0.354 0.000 0.942 215 S CB 0.172 62.883 63.200 -0.816 0.000 0.776 215 S HN 0.446 nan 8.310 nan 0.000 0.514 216 G N 0.743 109.521 108.800 -0.035 0.000 3.042 216 G HA2 0.286 4.246 3.960 -0.000 0.000 0.212 216 G HA3 0.286 4.246 3.960 -0.000 0.000 0.212 216 G C 0.087 174.990 174.900 0.006 0.000 1.166 216 G CA -0.049 45.041 45.100 -0.016 0.000 0.767 216 G HN 0.464 nan 8.290 nan 0.000 0.546 217 T N 0.273 114.838 114.554 0.018 0.000 2.824 217 T HA 0.385 4.735 4.350 -0.000 0.000 0.280 217 T C 1.152 175.865 174.700 0.020 0.000 0.995 217 T CA -0.128 61.988 62.100 0.026 0.000 1.009 217 T CB 1.735 70.621 68.868 0.030 0.000 0.955 217 T HN 0.128 nan 8.240 nan 0.000 0.452 218 S N 0.981 116.687 115.700 0.009 0.000 2.540 218 S HA 0.246 4.716 4.470 -0.000 0.000 0.218 218 S C 0.641 175.199 174.600 -0.071 0.000 0.977 218 S CA -0.392 57.798 58.200 -0.017 0.000 0.918 218 S CB 0.181 63.349 63.200 -0.052 0.000 0.806 218 S HN 0.572 nan 8.310 nan 0.000 0.496 219 T N 1.744 116.286 114.554 -0.020 0.000 2.896 219 T HA 0.584 4.934 4.350 -0.000 0.000 0.297 219 T C -0.223 174.509 174.700 0.054 0.000 1.108 219 T CA -0.706 61.403 62.100 0.015 0.000 1.004 219 T CB 1.540 70.433 68.868 0.041 0.000 1.159 219 T HN 0.155 nan 8.240 nan 0.000 0.499 220 I N 1.150 121.773 120.570 0.088 0.000 3.021 220 I HA 0.442 4.612 4.170 -0.000 0.000 0.303 220 I C 0.305 176.457 176.117 0.059 0.000 1.044 220 I CA -0.155 61.194 61.300 0.083 0.000 1.266 220 I CB 1.045 39.121 38.000 0.127 0.000 1.447 220 I HN 0.459 nan 8.210 nan 0.000 0.593 221 T N 2.551 117.132 114.554 0.045 0.000 3.172 221 T HA 0.624 4.974 4.350 -0.000 0.000 0.320 221 T C -1.090 173.446 174.700 -0.274 0.000 1.085 221 T CA -0.518 61.549 62.100 -0.055 0.000 1.052 221 T CB 1.614 70.437 68.868 -0.075 0.000 1.107 221 T HN 0.722 nan 8.240 nan 0.000 0.458 222 A N 4.622 127.217 122.820 -0.376 0.000 2.469 222 A HA 1.026 5.345 4.320 -0.000 0.000 0.299 222 A C -2.874 174.442 177.584 -0.446 0.000 1.098 222 A CA -1.936 49.576 52.037 -0.874 0.000 0.737 222 A CB 1.474 20.243 19.000 -0.384 0.000 1.312 222 A HN 0.512 nan 8.150 nan 0.000 0.414 223 P HA 0.223 nan 4.420 nan 0.000 0.277 223 P C 0.643 177.941 177.300 -0.003 0.000 1.271 223 P CA 0.003 63.005 63.100 -0.163 0.000 0.795 223 P CB 0.416 32.029 31.700 -0.145 0.000 1.101 224 T N 0.035 114.600 114.554 0.019 0.000 2.597 224 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 224 T C 1.956 176.706 174.700 0.083 0.000 1.053 224 T CA 2.787 64.919 62.100 0.055 0.000 1.165 224 T CB -1.138 67.756 68.868 0.044 0.000 0.863 224 T HN 0.666 nan 8.240 nan 0.000 0.427 225 S N 1.146 116.901 115.700 0.092 0.000 2.370 225 S HA -0.153 4.317 4.470 -0.000 0.000 0.226 225 S C 1.766 176.447 174.600 0.136 0.000 1.033 225 S CA 1.214 59.479 58.200 0.109 0.000 1.011 225 S CB -0.867 62.401 63.200 0.114 0.000 0.852 225 S HN 0.456 nan 8.310 nan 0.000 0.457 226 F N 0.417 120.384 119.950 0.027 0.000 2.722 226 F HA 0.282 4.808 4.527 -0.000 0.000 0.298 226 F C 1.211 176.974 175.800 -0.063 0.000 1.175 226 F CA 0.489 58.510 58.000 0.035 0.000 1.462 226 F CB 0.118 39.152 39.000 0.056 0.000 1.111 226 F HN 0.243 nan 8.300 nan 0.000 0.592 227 L N -1.082 120.157 121.223 0.028 0.000 2.902 227 L HA 0.143 4.483 4.340 -0.000 0.000 0.254 227 L C 1.784 178.698 176.870 0.073 0.000 1.115 227 L CA 0.267 55.095 54.840 -0.020 0.000 0.947 227 L CB -0.545 41.557 42.059 0.072 0.000 1.369 227 L HN -0.127 nan 8.230 nan 0.000 0.538 228 N N 1.223 119.970 118.700 0.078 0.000 2.149 228 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 228 N C 1.165 176.758 175.510 0.138 0.000 1.019 228 N CA 1.180 54.290 53.050 0.100 0.000 0.857 228 N CB -0.019 38.519 38.487 0.085 0.000 0.997 228 N HN 0.500 nan 8.380 nan 0.000 0.426 229 K N -0.466 120.008 120.400 0.125 0.000 2.504 229 K HA 0.057 4.377 4.320 -0.000 0.000 0.199 229 K C 1.193 177.934 176.600 0.234 0.000 1.028 229 K CA 0.047 56.454 56.287 0.200 0.000 1.164 229 K CB -0.349 32.313 32.500 0.270 0.000 0.877 229 K HN 0.186 nan 8.250 nan 0.000 0.508 230 F N 0.022 119.944 119.950 -0.047 0.000 2.664 230 F HA 0.065 4.592 4.527 0.000 0.000 0.296 230 F C 0.889 176.684 175.800 -0.008 0.000 1.125 230 F CA -0.224 57.700 58.000 -0.126 0.000 1.444 230 F CB 0.347 39.226 39.000 -0.201 0.000 1.114 230 F HN 0.030 nan 8.300 nan 0.000 0.576 231 F N 0.575 120.545 119.950 0.033 0.000 2.732 231 F HA 0.155 4.681 4.527 -0.000 0.000 0.303 231 F C 1.921 177.732 175.800 0.019 0.000 1.110 231 F CA 0.023 57.991 58.000 -0.053 0.000 1.355 231 F CB -0.304 38.666 39.000 -0.049 0.000 1.081 231 F HN -0.259 nan 8.300 nan 0.000 0.565 232 R N 0.736 121.335 120.500 0.164 0.000 2.241 232 R HA -0.017 4.323 4.340 -0.000 0.000 0.224 232 R C -0.186 176.119 176.300 0.008 0.000 1.101 232 R CA 1.143 57.318 56.100 0.124 0.000 0.995 232 R CB -0.454 29.971 30.300 0.208 0.000 0.870 232 R HN 0.234 nan 8.270 nan 0.000 0.463 233 D N -2.448 117.906 120.400 -0.076 0.000 3.145 233 D HA 0.227 4.866 4.640 -0.000 0.000 0.345 233 D C -0.782 175.335 176.300 -0.305 0.000 1.391 233 D CA -0.255 53.650 54.000 -0.159 0.000 0.930 233 D CB 0.585 41.366 40.800 -0.032 0.000 1.451 233 D HN -0.036 nan 8.370 nan 0.000 0.555 234 M N 1.172 120.612 119.600 -0.267 0.000 4.027 234 M HA -0.215 4.265 4.480 -0.000 0.000 0.157 234 M C -0.323 175.730 176.300 -0.412 0.000 1.529 234 M CA 0.305 55.412 55.300 -0.322 0.000 1.091 234 M CB -1.183 31.142 32.600 -0.459 0.000 1.345 234 M HN 0.326 nan 8.290 nan 0.000 0.214 235 N N 2.622 121.140 118.700 -0.303 0.000 2.971 235 N HA 0.344 5.084 4.740 -0.000 0.000 0.294 235 N C -0.650 174.799 175.510 -0.101 0.000 1.210 235 N CA -0.430 52.454 53.050 -0.277 0.000 1.157 235 N CB 0.465 38.857 38.487 -0.159 0.000 1.450 235 N HN 0.345 nan 8.380 nan 0.000 0.527 236 V N 3.435 123.321 119.914 -0.047 0.000 2.546 236 V HA 0.263 4.383 4.120 -0.000 0.000 0.284 236 V C 0.668 176.986 176.094 0.373 0.000 1.050 236 V CA -0.545 61.820 62.300 0.107 0.000 0.981 236 V CB 1.216 33.002 31.823 -0.061 0.000 0.990 236 V HN 0.325 nan 8.190 nan 0.000 0.474 237 I N 3.682 124.431 120.570 0.298 0.000 2.577 237 I HA 0.424 4.594 4.170 -0.000 0.000 0.300 237 I C 0.227 176.504 176.117 0.267 0.000 0.990 237 I CA -0.598 60.858 61.300 0.260 0.000 1.283 237 I CB 1.086 39.155 38.000 0.115 0.000 1.411 237 I HN 0.432 nan 8.210 nan 0.000 0.515 238 K N 5.867 126.306 120.400 0.065 0.000 2.499 238 K HA 0.314 4.634 4.320 -0.000 0.000 0.215 238 K C -0.939 175.539 176.600 -0.203 0.000 1.041 238 K CA -0.617 55.490 56.287 -0.300 0.000 1.031 238 K CB -0.151 32.102 32.500 -0.412 0.000 1.479 238 K HN 0.413 nan 8.250 nan 0.000 0.518 239 V N 2.868 122.680 119.914 -0.171 0.000 3.083 239 V HA 0.062 4.182 4.120 -0.000 0.000 0.303 239 V C -1.744 174.233 176.094 -0.194 0.000 1.151 239 V CA -1.127 61.083 62.300 -0.149 0.000 1.275 239 V CB -0.415 31.325 31.823 -0.139 0.000 0.950 239 V HN 0.598 nan 8.190 nan 0.000 0.506 240 P HA -0.016 nan 4.420 nan 0.000 0.269 240 P C -0.103 176.962 177.300 -0.392 0.000 1.200 240 P CA 0.017 62.897 63.100 -0.366 0.000 0.779 240 P CB 0.041 31.341 31.700 -0.666 0.000 0.841 241 F N 0.838 120.746 119.950 -0.069 0.000 2.377 241 F HA -0.025 4.502 4.527 -0.000 0.000 0.407 241 F C 0.695 176.472 175.800 -0.039 0.000 0.934 241 F CA -0.700 57.266 58.000 -0.057 0.000 1.162 241 F CB -1.150 37.830 39.000 -0.033 0.000 0.882 241 F HN 0.293 nan 8.300 nan 0.000 0.553 242 L N 3.455 124.729 121.223 0.084 0.000 0.762 242 L HA -0.152 4.188 4.340 -0.000 0.000 0.363 242 L C -2.096 174.764 176.870 -0.017 0.000 1.004 242 L CA 0.215 55.084 54.840 0.047 0.000 1.223 242 L CB -0.263 41.840 42.059 0.073 0.000 0.295 242 L HN 0.632 nan 8.230 nan 0.000 0.182 243 P HA 0.296 nan 4.420 nan 0.000 0.269 243 P C -0.409 176.951 177.300 0.099 0.000 1.231 243 P CA 1.059 64.210 63.100 0.085 0.000 0.865 243 P CB 0.596 32.378 31.700 0.137 0.000 1.243 244 L N -5.162 116.089 121.223 0.046 0.000 3.201 244 L HA 0.402 4.742 4.340 -0.000 0.000 0.283 244 L C -1.122 175.733 176.870 -0.025 0.000 0.956 244 L CA -1.685 53.189 54.840 0.056 0.000 1.036 244 L CB -0.646 41.543 42.059 0.217 0.000 1.571 244 L HN -0.334 nan 8.230 nan 0.000 0.385 245 Y N 0.335 120.653 120.300 0.031 0.000 2.480 245 Y HA 0.533 5.083 4.550 -0.000 0.000 0.338 245 Y C 0.646 176.521 175.900 -0.042 0.000 1.220 245 Y CA 0.513 58.615 58.100 0.003 0.000 1.430 245 Y CB 0.999 39.470 38.460 0.018 0.000 1.311 245 Y HN 0.579 nan 8.280 nan 0.000 0.575 246 V N 3.309 123.284 119.914 0.102 0.000 2.604 246 V HA 0.721 4.840 4.120 -0.000 0.000 0.305 246 V C -0.544 175.576 176.094 0.044 0.000 1.043 246 V CA -0.173 62.135 62.300 0.013 0.000 0.888 246 V CB 1.817 33.620 31.823 -0.034 0.000 0.995 246 V HN 0.924 nan 8.190 nan 0.000 0.429 247 T N 2.988 117.548 114.554 0.010 0.000 2.831 247 T HA 0.443 4.793 4.350 -0.000 0.000 0.287 247 T C -0.383 174.309 174.700 -0.013 0.000 1.070 247 T CA -0.635 61.469 62.100 0.006 0.000 1.010 247 T CB 1.639 70.502 68.868 -0.008 0.000 1.264 247 T HN 0.643 nan 8.240 nan 0.000 0.532 248 T N 0.875 115.419 114.554 -0.017 0.000 2.832 248 T HA 0.162 4.512 4.350 -0.000 0.000 0.296 248 T C 1.055 175.739 174.700 -0.027 0.000 0.968 248 T CA -0.398 61.688 62.100 -0.022 0.000 1.107 248 T CB 0.540 69.396 68.868 -0.021 0.000 0.916 248 T HN 0.735 nan 8.240 nan 0.000 0.517 249 c N 2.193 120.775 118.600 -0.030 0.000 2.468 249 c HA -0.024 4.546 4.570 -0.000 0.000 0.277 249 c C 2.052 176.119 174.090 -0.038 0.000 1.400 249 c CA 0.351 56.657 56.329 -0.037 0.000 1.770 249 c CB -0.757 41.728 42.510 -0.041 0.000 1.905 249 c HN 0.952 nan 8.230 nan 0.000 0.519 250 D N -0.061 120.320 120.400 -0.031 0.000 2.395 250 D HA -0.015 4.625 4.640 -0.000 0.000 0.226 250 D C 0.394 176.678 176.300 -0.026 0.000 1.146 250 D CA -0.094 53.889 54.000 -0.029 0.000 0.830 250 D CB -0.837 39.948 40.800 -0.024 0.000 0.958 250 D HN 0.589 nan 8.370 nan 0.000 0.501 251 N N 0.353 119.036 118.700 -0.028 0.000 2.207 251 N HA -0.076 4.664 4.740 -0.000 0.000 0.223 251 N C -0.088 175.410 175.510 -0.021 0.000 1.339 251 N CA 0.305 53.339 53.050 -0.027 0.000 0.889 251 N CB 0.540 39.008 38.487 -0.033 0.000 1.128 251 N HN -0.009 nan 8.380 nan 0.000 0.456 252 D N -0.772 119.617 120.400 -0.018 0.000 2.615 252 D HA 0.093 4.733 4.640 -0.000 0.000 0.274 252 D C -0.745 175.555 176.300 0.001 0.000 1.512 252 D CA -0.058 53.937 54.000 -0.008 0.000 0.803 252 D CB 0.379 41.174 40.800 -0.008 0.000 1.182 252 D HN 0.418 nan 8.370 nan 0.000 0.473 253 D N 0.460 120.859 120.400 -0.003 0.000 2.500 253 D HA 0.168 4.808 4.640 -0.000 0.000 0.217 253 D C 0.528 176.845 176.300 0.029 0.000 1.159 253 D CA -0.022 53.984 54.000 0.010 0.000 0.828 253 D CB 1.595 42.389 40.800 -0.010 0.000 1.039 253 D HN 0.161 nan 8.370 nan 0.000 0.512 254 L N 3.982 125.223 121.223 0.030 0.000 2.385 254 L HA 0.225 4.565 4.340 -0.000 0.000 0.281 254 L C -1.888 175.062 176.870 0.132 0.000 1.106 254 L CA -1.209 53.673 54.840 0.070 0.000 0.856 254 L CB 0.106 42.218 42.059 0.089 0.000 1.186 254 L HN -0.230 nan 8.230 nan 0.000 0.453 255 P HA 0.037 nan 4.420 nan 0.000 0.276 255 P C -0.155 177.275 177.300 0.217 0.000 1.253 255 P CA -0.302 62.922 63.100 0.206 0.000 0.766 255 P CB 0.752 32.641 31.700 0.314 0.000 0.845 256 T N 4.925 119.572 114.554 0.155 0.000 2.822 256 T HA 0.038 4.388 4.350 -0.000 0.000 0.288 256 T C 0.839 175.585 174.700 0.077 0.000 0.991 256 T CA 0.190 62.372 62.100 0.136 0.000 1.176 256 T CB -0.353 68.555 68.868 0.068 0.000 0.951 256 T HN 0.249 nan 8.240 nan 0.000 0.526 257 L N 4.712 125.989 121.223 0.090 0.000 2.513 257 L HA 0.105 4.445 4.340 -0.000 0.000 0.272 257 L C 0.993 177.556 176.870 -0.511 0.000 1.187 257 L CA 0.430 55.173 54.840 -0.161 0.000 0.895 257 L CB 0.163 42.162 42.059 -0.100 0.000 1.147 257 L HN 0.611 nan 8.230 nan 0.000 0.483 258 E N 4.394 124.214 120.200 -0.633 0.000 2.113 258 E HA 0.377 4.727 4.350 -0.000 0.000 0.273 258 E C -1.395 174.953 176.600 -0.419 0.000 0.924 258 E CA -0.426 55.660 56.400 -0.523 0.000 0.764 258 E CB 1.187 30.630 29.700 -0.428 0.000 1.104 258 E HN 0.236 nan 8.360 nan 0.000 0.406 259 F N 2.531 122.638 119.950 0.261 0.000 2.427 259 F HA 0.354 4.881 4.527 -0.000 0.000 0.348 259 F C 0.100 176.180 175.800 0.466 0.000 1.125 259 F CA -0.817 57.389 58.000 0.343 0.000 0.989 259 F CB 0.900 40.027 39.000 0.211 0.000 1.165 259 F HN 0.372 nan 8.300 nan 0.000 0.442 260 H N -0.794 118.436 119.070 0.266 0.000 2.966 260 H HA 0.636 5.192 4.556 0.000 0.000 0.347 260 H C -1.015 174.399 175.328 0.143 0.000 1.048 260 H CA -1.271 54.887 56.048 0.182 0.000 1.295 260 H CB 1.445 31.259 29.762 0.087 0.000 1.744 260 H HN 0.480 nan 8.280 nan 0.000 0.513 261 S N 2.240 118.100 115.700 0.266 0.000 2.617 261 S HA 0.246 4.716 4.470 -0.000 0.000 0.283 261 S C 1.280 175.948 174.600 0.114 0.000 1.189 261 S CA -1.157 57.146 58.200 0.171 0.000 1.036 261 S CB 2.570 65.907 63.200 0.229 0.000 1.014 261 S HN 0.740 nan 8.310 nan 0.000 0.522 262 R N 1.511 122.053 120.500 0.069 0.000 2.113 262 R HA -0.217 4.123 4.340 -0.000 0.000 0.244 262 R C 1.932 178.263 176.300 0.053 0.000 1.142 262 R CA 2.245 58.373 56.100 0.047 0.000 0.953 262 R CB -1.051 29.268 30.300 0.031 0.000 0.860 262 R HN 0.932 nan 8.270 nan 0.000 0.438 263 N N -0.260 118.481 118.700 0.068 0.000 2.166 263 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 263 N C 0.389 175.921 175.510 0.037 0.000 1.019 263 N CA 0.712 53.800 53.050 0.062 0.000 0.856 263 N CB 0.210 38.752 38.487 0.090 0.000 0.993 263 N HN 0.155 nan 8.380 nan 0.000 0.426 264 N N -0.473 118.243 118.700 0.026 0.000 2.859 264 N HA 0.080 4.820 4.740 -0.000 0.000 0.250 264 N C -2.163 173.214 175.510 -0.221 0.000 1.341 264 N CA -0.483 52.497 53.050 -0.116 0.000 0.881 264 N CB 1.809 40.178 38.487 -0.197 0.000 1.516 264 N HN -0.045 nan 8.380 nan 0.000 0.503 265 K N 2.069 122.275 120.400 -0.323 0.000 2.206 265 K HA 0.392 4.712 4.320 -0.000 0.000 0.264 265 K C -1.545 174.740 176.600 -0.526 0.000 0.967 265 K CA -0.378 55.757 56.287 -0.254 0.000 0.844 265 K CB 0.768 33.186 32.500 -0.136 0.000 1.099 265 K HN 0.388 nan 8.250 nan 0.000 0.441 266 Y N 1.644 122.011 120.300 0.111 0.000 2.341 266 Y HA 0.273 4.822 4.550 -0.000 0.000 0.338 266 Y C 0.020 176.114 175.900 0.323 0.000 0.965 266 Y CA -0.742 57.464 58.100 0.177 0.000 1.108 266 Y CB 2.154 40.753 38.460 0.233 0.000 1.180 266 Y HN 0.592 nan 8.280 nan 0.000 0.458 267 T N 1.466 116.274 114.554 0.423 0.000 2.841 267 T HA 0.710 5.060 4.350 -0.000 0.000 0.283 267 T C -1.261 173.567 174.700 0.212 0.000 1.000 267 T CA -0.785 61.450 62.100 0.225 0.000 0.977 267 T CB 1.662 70.565 68.868 0.059 0.000 0.979 267 T HN 0.489 nan 8.240 nan 0.000 0.446 268 L N 2.022 123.347 121.223 0.170 0.000 2.356 268 L HA 0.676 5.016 4.340 -0.000 0.000 0.277 268 L C -0.637 176.330 176.870 0.161 0.000 0.996 268 L CA -0.462 54.434 54.840 0.093 0.000 0.822 268 L CB 1.759 44.032 42.059 0.357 0.000 1.256 268 L HN 0.702 nan 8.230 nan 0.000 0.413 269 E N 5.168 125.449 120.200 0.135 0.000 2.283 269 E HA 0.367 4.717 4.350 -0.000 0.000 0.267 269 E C -1.904 174.734 176.600 0.064 0.000 1.045 269 E CA -1.625 54.872 56.400 0.161 0.000 0.884 269 E CB 0.747 30.530 29.700 0.138 0.000 1.106 269 E HN 0.368 nan 8.360 nan 0.000 0.408 270 P HA -0.256 nan 4.420 nan 0.000 0.217 270 P C 0.946 177.807 177.300 -0.731 0.000 1.151 270 P CA 1.385 64.059 63.100 -0.710 0.000 0.849 270 P CB 0.250 31.808 31.700 -0.237 0.000 0.787 271 E N -1.377 118.635 120.200 -0.314 0.000 2.233 271 E HA -0.242 4.108 4.350 -0.000 0.000 0.199 271 E C 1.374 177.694 176.600 -0.467 0.000 1.004 271 E CA 1.084 57.285 56.400 -0.332 0.000 0.819 271 E CB -0.528 29.008 29.700 -0.274 0.000 0.738 271 E HN 0.190 nan 8.360 nan 0.000 0.478 272 F N -0.275 119.478 119.950 -0.327 0.000 2.206 272 F HA -0.082 4.446 4.527 0.000 0.000 0.298 272 F C 1.286 177.057 175.800 -0.047 0.000 1.090 272 F CA 1.002 58.902 58.000 -0.167 0.000 1.323 272 F CB -0.134 38.836 39.000 -0.049 0.000 1.028 272 F HN 0.181 nan 8.300 nan 0.000 0.492 273 Y N -1.631 118.793 120.300 0.207 0.000 2.833 273 Y HA 0.574 5.124 4.550 -0.000 0.000 0.339 273 Y C -0.126 175.874 175.900 0.167 0.000 1.032 273 Y CA -1.172 57.072 58.100 0.240 0.000 1.450 273 Y CB -0.902 37.713 38.460 0.259 0.000 1.296 273 Y HN -0.197 nan 8.280 nan 0.000 0.535 274 M N 0.027 119.644 119.600 0.028 0.000 2.775 274 M HA 0.366 4.846 4.480 -0.000 0.000 0.296 274 M C -0.562 175.777 176.300 0.064 0.000 1.248 274 M CA -0.793 54.502 55.300 -0.007 0.000 0.800 274 M CB 1.336 33.861 32.600 -0.124 0.000 1.765 274 M HN 0.213 nan 8.290 nan 0.000 0.472 275 D N 0.144 120.568 120.400 0.040 0.000 9.405 275 D HA -0.169 4.471 4.640 -0.000 0.000 0.351 275 D C -2.243 174.181 176.300 0.207 0.000 2.893 275 D CA 0.481 54.546 54.000 0.109 0.000 2.102 275 D CB -0.530 40.358 40.800 0.146 0.000 1.141 275 D HN 0.307 nan 8.370 nan 0.000 1.146 276 P HA 0.198 nan 4.420 nan 0.000 0.200 276 P C 0.165 177.449 177.300 -0.028 0.000 1.198 276 P CA 0.325 63.425 63.100 -0.001 0.000 0.892 276 P CB 0.175 31.817 31.700 -0.096 0.000 0.724 277 L N -2.022 119.171 121.223 -0.049 0.000 3.754 277 L HA -0.184 4.156 4.340 -0.000 0.000 0.410 277 L C 1.099 177.946 176.870 -0.038 0.000 1.230 277 L CA 0.507 55.318 54.840 -0.048 0.000 0.901 277 L CB -3.114 38.912 42.059 -0.055 0.000 1.982 277 L HN -0.051 nan 8.230 nan 0.000 0.822 278 S N -0.659 115.018 115.700 -0.037 0.000 2.303 278 S HA -0.043 4.427 4.470 -0.000 0.000 0.207 278 S C 1.322 175.904 174.600 -0.030 0.000 1.025 278 S CA 0.860 59.042 58.200 -0.031 0.000 0.953 278 S CB -0.100 63.082 63.200 -0.029 0.000 0.932 278 S HN 0.654 nan 8.310 nan 0.000 0.472 279 D N 1.535 121.916 120.400 -0.031 0.000 2.218 279 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 279 D C 0.273 176.556 176.300 -0.027 0.000 1.007 279 D CA 1.019 55.002 54.000 -0.028 0.000 0.879 279 D CB -0.495 40.287 40.800 -0.030 0.000 0.918 279 D HN 0.241 nan 8.370 nan 0.000 0.449 280 I N 2.284 122.836 120.570 -0.030 0.000 2.204 280 I HA 0.053 4.223 4.170 -0.000 0.000 0.291 280 I C -0.791 175.309 176.117 -0.028 0.000 1.153 280 I CA -0.486 60.797 61.300 -0.030 0.000 1.546 280 I CB -1.016 36.963 38.000 -0.034 0.000 1.490 280 I HN -0.025 nan 8.210 nan 0.000 0.697 281 D N 3.287 123.672 120.400 -0.024 0.000 4.867 281 D HA -0.176 4.464 4.640 -0.000 0.000 0.238 281 D C -2.168 174.118 176.300 -0.023 0.000 1.114 281 D CA -0.150 53.837 54.000 -0.022 0.000 1.283 281 D CB -0.430 40.358 40.800 -0.021 0.000 0.739 281 D HN 0.268 nan 8.370 nan 0.000 0.371 282 P HA 0.053 nan 4.420 nan 0.000 0.251 282 P C 0.798 178.085 177.300 -0.022 0.000 1.251 282 P CA 1.041 64.128 63.100 -0.022 0.000 0.763 282 P CB 0.215 31.902 31.700 -0.020 0.000 1.067 283 A N -1.485 121.322 122.820 -0.022 0.000 2.348 283 A HA 0.265 4.584 4.320 -0.000 0.000 0.224 283 A C 0.253 177.822 177.584 -0.024 0.000 1.227 283 A CA 0.347 52.371 52.037 -0.022 0.000 0.885 283 A CB -0.238 18.750 19.000 -0.019 0.000 0.933 283 A HN 0.096 nan 8.150 nan 0.000 0.506 284 L N -0.395 120.812 121.223 -0.026 0.000 2.354 284 L HA 0.682 5.022 4.340 -0.000 0.000 0.269 284 L C -0.132 176.716 176.870 -0.036 0.000 1.005 284 L CA -0.596 54.227 54.840 -0.030 0.000 0.819 284 L CB 1.694 43.736 42.059 -0.029 0.000 1.311 284 L HN 0.374 nan 8.230 nan 0.000 0.423 285 c N 0.215 118.788 118.600 -0.044 0.000 3.239 285 c HA 0.730 5.300 4.570 -0.000 0.000 0.317 285 c C -0.560 173.471 174.090 -0.099 0.000 1.310 285 c CA -0.998 55.294 56.329 -0.060 0.000 1.371 285 c CB 1.672 44.157 42.510 -0.041 0.000 1.714 285 c HN 0.721 nan 8.230 nan 0.000 0.473 286 M N 2.889 122.371 119.600 -0.197 0.000 2.162 286 M HA 0.213 4.693 4.480 -0.000 0.000 0.356 286 M C 0.958 177.055 176.300 -0.338 0.000 1.303 286 M CA -0.851 54.227 55.300 -0.369 0.000 1.116 286 M CB 1.032 33.178 32.600 -0.757 0.000 1.632 286 M HN 1.021 nan 8.290 nan 0.000 0.469 287 L N 6.230 127.372 121.223 -0.136 0.000 1.978 287 L HA -0.184 4.156 4.340 -0.000 0.000 0.218 287 L C 0.202 177.195 176.870 0.204 0.000 1.075 287 L CA 2.072 56.949 54.840 0.063 0.000 0.767 287 L CB -0.775 41.338 42.059 0.090 0.000 0.890 287 L HN 0.793 nan 8.230 nan 0.000 0.434 288 Y N -0.935 119.472 120.300 0.178 0.000 3.128 288 Y HA -0.162 4.388 4.550 -0.000 0.000 0.187 288 Y C -0.400 175.568 175.900 0.114 0.000 1.597 288 Y CA -0.351 57.848 58.100 0.166 0.000 1.183 288 Y CB -1.154 37.435 38.460 0.216 0.000 1.454 288 Y HN 0.128 nan 8.280 nan 0.000 0.460 289 I N 2.047 122.779 120.570 0.271 0.000 2.576 289 I HA 0.241 4.411 4.170 -0.000 0.000 0.279 289 I C -0.303 175.931 176.117 0.194 0.000 1.114 289 I CA -0.391 61.007 61.300 0.163 0.000 1.076 289 I CB 1.234 39.291 38.000 0.095 0.000 1.212 289 I HN 0.145 nan 8.210 nan 0.000 0.472 290 L N 7.448 128.767 121.223 0.161 0.000 2.360 290 L HA 0.548 4.887 4.340 -0.000 0.000 0.271 290 L C -1.998 174.930 176.870 0.097 0.000 1.057 290 L CA -1.475 53.455 54.840 0.149 0.000 0.803 290 L CB 1.811 43.945 42.059 0.125 0.000 1.207 290 L HN 0.291 nan 8.230 nan 0.000 0.445 291 P HA 0.183 nan 4.420 nan 0.000 0.284 291 P C -1.138 176.174 177.300 0.020 0.000 1.432 291 P CA -0.186 62.947 63.100 0.056 0.000 0.929 291 P CB 1.057 32.814 31.700 0.095 0.000 1.158 292 V N 4.098 123.993 119.914 -0.031 0.000 2.495 292 V HA 0.335 4.455 4.120 -0.000 0.000 0.298 292 V C 0.088 176.134 176.094 -0.079 0.000 1.031 292 V CA -0.342 61.935 62.300 -0.038 0.000 0.871 292 V CB 2.196 33.996 31.823 -0.039 0.000 0.988 292 V HN 0.428 nan 8.190 nan 0.000 0.432 293 D N 4.906 125.275 120.400 -0.051 0.000 2.453 293 D HA 0.437 5.077 4.640 -0.000 0.000 0.238 293 D C -0.176 176.093 176.300 -0.052 0.000 1.088 293 D CA -0.267 53.697 54.000 -0.060 0.000 0.854 293 D CB 2.039 42.820 40.800 -0.032 0.000 1.076 293 D HN 0.184 nan 8.370 nan 0.000 0.533 294 I N 0.239 120.763 120.570 -0.076 0.000 4.990 294 I HA 0.207 4.377 4.170 -0.000 0.000 0.182 294 I C 0.581 176.669 176.117 -0.048 0.000 1.490 294 I CA -0.369 60.894 61.300 -0.062 0.000 1.387 294 I CB -0.233 37.704 38.000 -0.106 0.000 1.621 294 I HN 0.165 nan 8.210 nan 0.000 0.644 295 D N -0.097 120.274 120.400 -0.048 0.000 2.317 295 D HA 0.351 4.991 4.640 -0.000 0.000 0.234 295 D C -0.759 175.516 176.300 -0.042 0.000 1.112 295 D CA 0.243 54.224 54.000 -0.032 0.000 0.840 295 D CB 0.557 41.346 40.800 -0.018 0.000 1.078 295 D HN 0.495 nan 8.370 nan 0.000 0.486 296 D N 1.728 122.111 120.400 -0.029 0.000 4.221 296 D HA -0.221 4.419 4.640 -0.000 0.000 0.154 296 D C -0.079 176.203 176.300 -0.030 0.000 0.934 296 D CA 0.837 54.825 54.000 -0.020 0.000 1.039 296 D CB -0.630 40.158 40.800 -0.020 0.000 0.589 296 D HN 0.597 nan 8.370 nan 0.000 0.624 297 N N 0.278 118.971 118.700 -0.013 0.000 2.546 297 N HA 0.143 4.883 4.740 -0.000 0.000 0.286 297 N C -0.964 174.551 175.510 0.008 0.000 1.259 297 N CA -0.034 53.013 53.050 -0.006 0.000 0.939 297 N CB 0.272 38.816 38.487 0.095 0.000 1.243 297 N HN 0.251 nan 8.380 nan 0.000 0.511 298 T N 1.679 116.186 114.554 -0.078 0.000 2.769 298 T HA 0.159 4.509 4.350 -0.000 0.000 0.293 298 T C -0.411 174.190 174.700 -0.165 0.000 0.931 298 T CA 0.224 62.283 62.100 -0.069 0.000 1.139 298 T CB -0.200 68.587 68.868 -0.135 0.000 0.881 298 T HN 0.117 nan 8.240 nan 0.000 0.532 299 F N 3.710 123.570 119.950 -0.151 0.000 2.405 299 F HA 0.383 4.910 4.527 -0.000 0.000 0.355 299 F C 0.539 176.254 175.800 -0.143 0.000 1.121 299 F CA -1.361 56.553 58.000 -0.143 0.000 1.112 299 F CB 0.720 39.638 39.000 -0.138 0.000 1.126 299 F HN 0.316 nan 8.300 nan 0.000 0.481 300 I N 5.984 126.540 120.570 -0.024 0.000 2.281 300 I HA 0.132 4.302 4.170 -0.000 0.000 0.293 300 I C -0.196 175.899 176.117 -0.036 0.000 1.085 300 I CA -0.290 60.984 61.300 -0.042 0.000 1.257 300 I CB 0.323 38.292 38.000 -0.051 0.000 1.430 300 I HN 0.430 nan 8.210 nan 0.000 0.489 301 L N 6.691 127.851 121.223 -0.105 0.000 2.334 301 L HA 0.316 4.656 4.340 -0.000 0.000 0.286 301 L C 1.164 177.993 176.870 -0.068 0.000 1.108 301 L CA -0.193 54.524 54.840 -0.206 0.000 0.875 301 L CB 0.283 41.989 42.059 -0.590 0.000 1.246 301 L HN 0.631 nan 8.230 nan 0.000 0.439 302 G N 1.226 110.028 108.800 0.003 0.000 2.829 302 G HA2 0.070 4.030 3.960 -0.000 0.000 0.173 302 G HA3 0.070 4.030 3.960 -0.000 0.000 0.173 302 G C 0.521 175.454 174.900 0.055 0.000 1.476 302 G CA -0.135 44.983 45.100 0.030 0.000 1.072 302 G HN 0.486 nan 8.290 nan 0.000 0.577 303 D N 0.925 121.345 120.400 0.033 0.000 2.103 303 D HA -0.117 4.523 4.640 -0.000 0.000 0.190 303 D C 0.045 176.397 176.300 0.087 0.000 0.997 303 D CA 1.661 55.677 54.000 0.026 0.000 0.833 303 D CB -1.600 39.247 40.800 0.079 0.000 0.961 303 D HN 0.059 nan 8.370 nan 0.000 0.447 304 P HA -0.211 nan 4.420 nan 0.000 0.222 304 P C 1.577 178.967 177.300 0.150 0.000 1.157 304 P CA 1.186 64.431 63.100 0.242 0.000 0.905 304 P CB -0.243 31.638 31.700 0.301 0.000 0.792 305 F N -1.110 118.802 119.950 -0.064 0.000 2.163 305 F HA -0.065 4.462 4.527 -0.000 0.000 0.297 305 F C 2.147 177.822 175.800 -0.207 0.000 1.094 305 F CA 1.430 59.299 58.000 -0.217 0.000 1.290 305 F CB -0.578 38.251 39.000 -0.285 0.000 1.017 305 F HN -0.229 nan 8.300 nan 0.000 0.483 306 M N -0.253 119.355 119.600 0.012 0.000 2.557 306 M HA -0.080 4.400 4.480 -0.000 0.000 0.259 306 M C 2.039 178.268 176.300 -0.119 0.000 1.086 306 M CA 0.934 56.201 55.300 -0.055 0.000 1.096 306 M CB -0.273 32.312 32.600 -0.025 0.000 1.424 306 M HN 0.125 nan 8.290 nan 0.000 0.488 307 R N 0.598 121.056 120.500 -0.071 0.000 2.246 307 R HA -0.083 4.257 4.340 -0.000 0.000 0.199 307 R C 1.921 178.326 176.300 0.175 0.000 0.984 307 R CA 0.965 57.102 56.100 0.061 0.000 1.015 307 R CB 0.301 30.725 30.300 0.208 0.000 0.930 307 R HN 0.164 nan 8.270 nan 0.000 0.475 308 K N -1.040 119.189 120.400 -0.286 0.000 2.225 308 K HA 0.049 4.368 4.320 -0.000 0.000 0.204 308 K C -0.587 175.692 176.600 -0.535 0.000 1.047 308 K CA 0.542 56.391 56.287 -0.729 0.000 0.970 308 K CB 0.265 31.584 32.500 -1.969 0.000 0.939 308 K HN -0.039 nan 8.250 nan 0.000 0.472 309 Y N 0.660 120.696 120.300 -0.440 0.000 2.331 309 Y HA 0.295 4.845 4.550 0.000 0.000 0.338 309 Y C -0.567 175.282 175.900 -0.085 0.000 0.992 309 Y CA -1.913 56.020 58.100 -0.278 0.000 1.121 309 Y CB 0.676 38.805 38.460 -0.551 0.000 1.184 309 Y HN -0.019 nan 8.280 nan 0.000 0.469 310 F N 4.515 124.552 119.950 0.146 0.000 2.543 310 F HA 0.348 4.875 4.527 -0.000 0.000 0.375 310 F C 0.343 176.147 175.800 0.006 0.000 1.075 310 F CA -0.522 57.558 58.000 0.132 0.000 1.225 310 F CB 0.311 39.468 39.000 0.261 0.000 1.099 310 F HN 0.546 nan 8.300 nan 0.000 0.561 311 T N 3.759 117.865 114.554 -0.745 0.000 2.929 311 T HA 0.709 5.059 4.350 -0.000 0.000 0.284 311 T C -0.758 173.226 174.700 -1.193 0.000 1.014 311 T CA -0.935 60.686 62.100 -0.798 0.000 1.051 311 T CB 1.743 70.359 68.868 -0.420 0.000 1.028 311 T HN 0.489 nan 8.240 nan 0.000 0.485 312 V N 2.374 121.566 119.914 -1.202 0.000 2.531 312 V HA 0.540 4.660 4.120 -0.000 0.000 0.301 312 V C -1.335 173.937 176.094 -1.370 0.000 1.034 312 V CA -0.866 60.804 62.300 -1.050 0.000 0.865 312 V CB 1.197 32.597 31.823 -0.704 0.000 0.995 312 V HN 0.870 nan 8.190 nan 0.000 0.424 313 F N 3.268 122.517 119.950 -1.168 0.000 2.444 313 F HA 0.679 5.206 4.527 -0.000 0.000 0.342 313 F C -0.069 174.937 175.800 -1.324 0.000 1.121 313 F CA -0.606 56.349 58.000 -1.741 0.000 0.997 313 F CB 1.805 39.124 39.000 -2.802 0.000 1.130 313 F HN 0.433 nan 8.300 nan 0.000 0.454 314 D N 1.675 121.634 120.400 -0.735 0.000 2.890 314 D HA 0.236 4.876 4.640 -0.000 0.000 0.233 314 D C -0.256 176.237 176.300 0.322 0.000 1.306 314 D CA -0.515 53.389 54.000 -0.161 0.000 0.929 314 D CB 0.898 41.670 40.800 -0.048 0.000 1.512 314 D HN 0.347 nan 8.370 nan 0.000 0.568 315 Y N 1.809 122.401 120.300 0.487 0.000 2.314 315 Y HA 0.036 4.586 4.550 -0.000 0.000 0.293 315 Y C 2.200 178.322 175.900 0.370 0.000 1.129 315 Y CA 0.895 59.228 58.100 0.389 0.000 1.201 315 Y CB 0.013 38.399 38.460 -0.124 0.000 0.999 315 Y HN 0.541 nan 8.280 nan 0.000 0.541 316 E N 0.579 121.001 120.200 0.369 0.000 2.016 316 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 316 E C 1.821 178.535 176.600 0.189 0.000 0.985 316 E CA 1.100 57.640 56.400 0.233 0.000 0.802 316 E CB 0.071 29.859 29.700 0.147 0.000 0.762 316 E HN 0.045 nan 8.360 nan 0.000 0.448 317 K N 0.798 121.280 120.400 0.137 0.000 2.280 317 K HA -0.090 4.230 4.320 -0.000 0.000 0.202 317 K C 0.094 176.779 176.600 0.142 0.000 1.047 317 K CA 0.931 57.248 56.287 0.051 0.000 0.942 317 K CB -0.066 32.395 32.500 -0.065 0.000 0.739 317 K HN 0.227 nan 8.250 nan 0.000 0.457 318 E N -0.090 120.297 120.200 0.311 0.000 2.320 318 E HA -0.220 4.130 4.350 -0.000 0.000 0.234 318 E C -1.146 175.622 176.600 0.280 0.000 1.183 318 E CA 0.490 57.120 56.400 0.382 0.000 0.713 318 E CB -1.364 28.469 29.700 0.223 0.000 1.226 318 E HN 0.406 nan 8.360 nan 0.000 0.382 319 S N -2.700 113.204 115.700 0.341 0.000 2.683 319 S HA 0.674 5.144 4.470 -0.000 0.000 0.269 319 S C -0.479 174.139 174.600 0.030 0.000 1.165 319 S CA -0.612 57.711 58.200 0.205 0.000 0.840 319 S CB 1.723 65.011 63.200 0.147 0.000 1.169 319 S HN 0.191 nan 8.310 nan 0.000 0.490 320 V N 0.407 120.158 119.914 -0.271 0.000 2.769 320 V HA 0.796 4.916 4.120 -0.000 0.000 0.312 320 V C 0.679 176.133 176.094 -1.066 0.000 1.058 320 V CA -0.099 61.698 62.300 -0.838 0.000 0.952 320 V CB 1.703 32.816 31.823 -1.183 0.000 1.019 320 V HN 1.274 nan 8.190 nan 0.000 0.445 321 G N 2.566 110.619 108.800 -1.244 0.000 2.800 321 G HA2 0.568 4.528 3.960 -0.000 0.000 0.340 321 G HA3 0.568 4.528 3.960 -0.000 0.000 0.340 321 G C -0.702 173.642 174.900 -0.927 0.000 1.089 321 G CA -0.248 44.096 45.100 -1.261 0.000 1.144 321 G HN 0.453 nan 8.290 nan 0.000 0.461 322 F N 1.645 121.223 119.950 -0.620 0.000 2.384 322 F HA 0.603 5.130 4.527 -0.000 0.000 0.338 322 F C 0.698 176.344 175.800 -0.257 0.000 1.103 322 F CA -0.344 57.395 58.000 -0.435 0.000 1.157 322 F CB 1.965 40.651 39.000 -0.524 0.000 1.167 322 F HN 0.575 nan 8.300 nan 0.000 0.529 323 A N 1.658 124.516 122.820 0.064 0.000 2.596 323 A HA 0.397 4.716 4.320 -0.000 0.000 0.305 323 A C -1.173 176.627 177.584 0.360 0.000 1.032 323 A CA -0.928 51.227 52.037 0.197 0.000 0.776 323 A CB 0.087 19.288 19.000 0.336 0.000 1.253 323 A HN 0.432 nan 8.150 nan 0.000 0.402 324 V N 2.188 122.354 119.914 0.420 0.000 2.613 324 V HA 0.196 4.316 4.120 -0.000 0.000 0.289 324 V C 1.432 177.789 176.094 0.439 0.000 0.985 324 V CA 1.048 63.644 62.300 0.494 0.000 1.181 324 V CB -0.781 31.259 31.823 0.362 0.000 0.883 324 V HN 1.774 nan 8.190 nan 0.000 0.465 325 A N 6.455 129.522 122.820 0.413 0.000 2.561 325 A HA 0.233 4.553 4.320 -0.000 0.000 0.234 325 A C 0.754 178.579 177.584 0.402 0.000 1.055 325 A CA -0.051 52.278 52.037 0.487 0.000 0.756 325 A CB 0.055 19.274 19.000 0.366 0.000 0.986 325 A HN 0.965 nan 8.150 nan 0.000 0.505 326 K N 2.648 123.308 120.400 0.434 0.000 2.414 326 K HA 0.188 4.508 4.320 -0.000 0.000 0.251 326 K C -0.211 176.602 176.600 0.356 0.000 1.037 326 K CA -0.707 55.755 56.287 0.292 0.000 0.980 326 K CB 0.624 33.212 32.500 0.147 0.000 1.280 326 K HN 0.502 nan 8.250 nan 0.000 0.451 327 N N 3.249 122.150 118.700 0.334 0.000 2.893 327 N HA -0.093 4.647 4.740 -0.000 0.000 0.214 327 N C -0.914 174.808 175.510 0.353 0.000 1.753 327 N CA 0.594 53.876 53.050 0.386 0.000 0.970 327 N CB -0.526 38.097 38.487 0.226 0.000 1.373 327 N HN 0.551 nan 8.380 nan 0.000 0.519 328 L N 0.000 121.386 121.223 0.272 0.000 2.949 328 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 328 L CA 0.000 54.930 54.840 0.150 0.000 0.813 328 L CB 0.000 42.100 42.059 0.069 0.000 0.961 328 L HN 0.000 nan 8.230 nan 0.000 0.502