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 1m43_1_B DATA FIRST_RESID -1 DATA SEQUENCE LGSSNDNIEL VDFQNIMFYG DAEVGDNQQP FTFILDTGSA NLWVPSVKCT DATA SEQUENCE TAGCLTKHLY DSSKSRTYEK DGTKVEMNYV SGTVSGFFSK DLVTVGNLSL DATA SEQUENCE PYKFIEVIDT NGFEPTYTAS TFDGILGLGW KDLSIGSVDP IVVELKNQNK DATA SEQUENCE IENALFTFYL PVHDKHTGFL TIGGIEERFY EGPLTYEKLN HDLYWQITLD DATA SEQUENCE AHVGNISLEK ANCIVDSGTS AITVPTDFLN KMLQNLDVIK VPFLPFYVTL DATA SEQUENCE CNNSKLPTFE FTSENGKYTL EPEYYLQHIE DVGPGLCMLN IIGLDFPVPT DATA SEQUENCE FILGDPFMRK YFTVFDYDNH SVGIALAKKN L 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.774 176.870 -0.159 0.000 1.165 -1 L CA 0.000 54.728 54.840 -0.187 0.000 0.813 -1 L CB 0.000 41.978 42.059 -0.135 0.000 0.961 0 G N 0.777 109.507 108.800 -0.116 0.000 3.265 0 G HA2 0.400 4.360 3.960 0.000 0.000 0.236 0 G HA3 0.400 4.360 3.960 0.000 0.000 0.236 0 G C -0.240 174.628 174.900 -0.054 0.000 3.888 0 G CA 0.292 45.340 45.100 -0.086 0.000 0.423 0 G HN 0.549 nan 8.290 nan 0.000 0.303 1 S N -0.258 115.417 115.700 -0.043 0.000 2.430 1 S HA 0.622 5.092 4.470 0.000 0.000 0.246 1 S C 2.050 176.642 174.600 -0.014 0.000 1.155 1 S CA 0.789 58.974 58.200 -0.026 0.000 1.054 1 S CB 0.560 63.746 63.200 -0.023 0.000 1.154 1 S HN 1.080 nan 8.310 nan 0.000 0.482 2 S N 0.899 116.596 115.700 -0.005 0.000 2.440 2 S HA -0.106 4.364 4.470 0.000 0.000 0.240 2 S C 0.459 175.063 174.600 0.006 0.000 1.014 2 S CA 0.751 58.952 58.200 0.002 0.000 0.980 2 S CB -1.648 61.556 63.200 0.007 0.000 0.775 2 S HN 0.641 nan 8.310 nan 0.000 0.499 3 N N 2.550 121.255 118.700 0.008 0.000 2.497 3 N HA 0.132 4.872 4.740 0.000 0.000 0.271 3 N C -1.001 174.515 175.510 0.010 0.000 1.142 3 N CA 0.032 53.093 53.050 0.019 0.000 0.965 3 N CB 0.538 39.045 38.487 0.034 0.000 1.077 3 N HN 0.432 nan 8.380 nan 0.000 0.462 4 D N 1.811 122.221 120.400 0.016 0.000 2.441 4 D HA 0.130 4.770 4.640 0.000 0.000 0.231 4 D C -0.610 175.708 176.300 0.031 0.000 1.073 4 D CA -0.449 53.560 54.000 0.014 0.000 0.850 4 D CB 0.409 41.215 40.800 0.011 0.000 1.062 4 D HN 0.430 nan 8.370 nan 0.000 0.524 5 N N 1.930 120.645 118.700 0.025 0.000 2.288 5 N HA 0.316 5.056 4.740 0.000 0.000 0.237 5 N C -0.099 175.517 175.510 0.176 0.000 1.311 5 N CA -0.244 52.851 53.050 0.075 0.000 0.909 5 N CB 1.274 39.689 38.487 -0.119 0.000 1.167 5 N HN 0.431 nan 8.380 nan 0.000 0.476 6 I N 1.098 121.865 120.570 0.327 0.000 2.540 6 I HA 0.026 4.196 4.170 0.000 0.000 0.280 6 I C -0.653 175.690 176.117 0.377 0.000 1.083 6 I CA -0.521 60.955 61.300 0.293 0.000 1.080 6 I CB 1.757 39.850 38.000 0.156 0.000 1.205 6 I HN 0.518 nan 8.210 nan 0.000 0.459 7 E N 6.796 127.208 120.200 0.353 0.000 2.558 7 E HA 0.111 4.461 4.350 0.000 0.000 0.255 7 E C -1.368 175.228 176.600 -0.007 0.000 0.968 7 E CA 0.743 57.130 56.400 -0.021 0.000 0.939 7 E CB 0.462 30.200 29.700 0.063 0.000 0.921 7 E HN 0.409 nan 8.360 nan 0.000 0.477 8 L N 4.162 125.307 121.223 -0.129 0.000 2.334 8 L HA 0.667 5.007 4.340 0.000 0.000 0.272 8 L C -0.476 176.413 176.870 0.032 0.000 1.020 8 L CA -1.308 53.564 54.840 0.054 0.000 0.812 8 L CB 1.776 43.849 42.059 0.022 0.000 1.264 8 L HN 0.377 nan 8.230 nan 0.000 0.439 9 V N 1.405 121.414 119.914 0.158 0.000 2.789 9 V HA 0.394 4.515 4.120 0.000 0.000 0.311 9 V C -1.240 174.967 176.094 0.189 0.000 1.073 9 V CA -0.485 61.904 62.300 0.148 0.000 0.921 9 V CB 2.280 34.210 31.823 0.177 0.000 1.009 9 V HN 0.868 nan 8.190 nan 0.000 0.426 10 D N 4.271 124.759 120.400 0.146 0.000 2.193 10 D HA 0.213 4.853 4.640 0.000 0.000 0.249 10 D C -1.444 174.971 176.300 0.192 0.000 1.034 10 D CA -0.337 53.744 54.000 0.134 0.000 0.902 10 D CB 1.816 42.660 40.800 0.074 0.000 1.182 10 D HN 0.384 nan 8.370 nan 0.000 0.436 11 F N 3.983 123.907 119.950 -0.043 0.000 2.311 11 F HA 0.170 4.697 4.527 0.000 0.000 0.371 11 F C -0.063 175.675 175.800 -0.104 0.000 1.083 11 F CA -0.665 57.322 58.000 -0.022 0.000 1.113 11 F CB 0.174 39.184 39.000 0.017 0.000 1.349 11 F HN 0.304 nan 8.300 nan 0.000 0.470 12 Q N 3.919 123.331 119.800 -0.647 0.000 2.417 12 Q HA -0.336 4.004 4.340 0.000 0.000 0.350 12 Q C 0.028 175.713 176.000 -0.526 0.000 1.364 12 Q CA 0.989 56.287 55.803 -0.841 0.000 1.024 12 Q CB -1.788 26.380 28.738 -0.951 0.000 1.235 12 Q HN 0.842 nan 8.270 nan 0.000 0.388 13 N N -0.795 117.716 118.700 -0.314 0.000 2.707 13 N HA -0.236 4.504 4.740 0.000 0.000 0.253 13 N C 0.433 175.893 175.510 -0.083 0.000 0.998 13 N CA 1.454 54.426 53.050 -0.129 0.000 0.751 13 N CB -0.771 37.661 38.487 -0.092 0.000 0.920 13 N HN 0.689 nan 8.380 nan 0.000 0.539 14 I N -3.583 116.942 120.570 -0.076 0.000 4.866 14 I HA 0.212 4.382 4.170 0.000 0.000 0.325 14 I C 0.384 176.504 176.117 0.005 0.000 1.240 14 I CA 0.029 61.318 61.300 -0.018 0.000 1.355 14 I CB 0.252 38.235 38.000 -0.028 0.000 1.395 14 I HN 0.104 nan 8.210 nan 0.000 0.479 15 M N 1.029 120.622 119.600 -0.012 0.000 2.773 15 M HA 0.535 5.015 4.480 0.000 0.000 0.270 15 M C -2.068 174.105 176.300 -0.213 0.000 1.238 15 M CA -0.868 54.332 55.300 -0.166 0.000 0.832 15 M CB 2.195 34.641 32.600 -0.257 0.000 1.672 15 M HN 0.063 nan 8.290 nan 0.000 0.480 16 F N -0.147 119.517 119.950 -0.476 0.000 2.613 16 F HA 0.872 5.399 4.527 0.000 0.000 0.310 16 F C -2.191 173.282 175.800 -0.545 0.000 1.085 16 F CA -0.975 56.774 58.000 -0.418 0.000 0.945 16 F CB 1.092 39.967 39.000 -0.210 0.000 1.298 16 F HN 0.501 nan 8.300 nan 0.000 0.455 17 Y N 0.500 120.908 120.300 0.179 0.000 2.602 17 Y HA 0.859 5.409 4.550 0.000 0.000 0.342 17 Y C 0.267 176.308 175.900 0.236 0.000 1.029 17 Y CA -1.582 56.575 58.100 0.096 0.000 1.080 17 Y CB 2.459 40.960 38.460 0.069 0.000 1.284 17 Y HN 1.027 nan 8.280 nan 0.000 0.485 18 G N 0.708 109.748 108.800 0.399 0.000 2.719 18 G HA2 0.478 4.438 3.960 0.000 0.000 0.298 18 G HA3 0.478 4.438 3.960 0.000 0.000 0.298 18 G C -1.825 173.270 174.900 0.325 0.000 1.411 18 G CA -0.837 44.459 45.100 0.328 0.000 0.991 18 G HN 0.432 nan 8.290 nan 0.000 0.509 19 D N -0.008 120.549 120.400 0.262 0.000 2.229 19 D HA 0.665 5.305 4.640 0.000 0.000 0.249 19 D C -0.066 176.412 176.300 0.297 0.000 1.027 19 D CA 0.029 54.194 54.000 0.275 0.000 0.923 19 D CB 2.277 43.174 40.800 0.161 0.000 1.174 19 D HN 0.691 nan 8.370 nan 0.000 0.443 20 A N 1.443 124.511 122.820 0.413 0.000 2.491 20 A HA 0.364 4.684 4.320 0.000 0.000 0.293 20 A C -0.847 176.972 177.584 0.392 0.000 1.047 20 A CA -0.904 51.322 52.037 0.315 0.000 0.735 20 A CB 1.423 20.499 19.000 0.127 0.000 1.281 20 A HN 0.455 nan 8.150 nan 0.000 0.398 21 E N 2.152 122.487 120.200 0.226 0.000 2.216 21 E HA 0.610 4.960 4.350 0.000 0.000 0.279 21 E C -0.753 175.959 176.600 0.188 0.000 0.997 21 E CA -0.621 55.930 56.400 0.251 0.000 0.817 21 E CB 1.792 31.573 29.700 0.135 0.000 1.096 21 E HN 0.254 nan 8.360 nan 0.000 0.393 22 V N 0.859 120.923 119.914 0.250 0.000 2.769 22 V HA 0.722 4.842 4.120 0.000 0.000 0.312 22 V C 0.470 176.702 176.094 0.230 0.000 1.058 22 V CA 0.212 62.547 62.300 0.059 0.000 0.952 22 V CB 1.347 32.969 31.823 -0.335 0.000 1.019 22 V HN 1.040 nan 8.190 nan 0.000 0.445 23 G N 2.208 111.149 108.800 0.235 0.000 2.722 23 G HA2 -0.156 3.804 3.960 0.000 0.000 0.686 23 G HA3 -0.156 3.804 3.960 0.000 0.000 0.686 23 G C 0.269 175.305 174.900 0.227 0.000 1.282 23 G CA 0.135 45.445 45.100 0.350 0.000 0.817 23 G HN 0.838 nan 8.290 nan 0.000 0.605 24 D N 0.634 121.161 120.400 0.212 0.000 2.172 24 D HA -0.191 4.449 4.640 0.000 0.000 0.196 24 D C 2.053 178.424 176.300 0.118 0.000 0.999 24 D CA 1.629 55.716 54.000 0.146 0.000 0.856 24 D CB -0.041 40.842 40.800 0.138 0.000 0.934 24 D HN 0.514 nan 8.370 nan 0.000 0.453 25 N N 0.733 119.508 118.700 0.126 0.000 2.348 25 N HA -0.238 4.502 4.740 0.000 0.000 0.185 25 N C 0.839 176.396 175.510 0.080 0.000 1.019 25 N CA 1.608 54.712 53.050 0.090 0.000 0.880 25 N CB -0.112 38.425 38.487 0.083 0.000 0.965 25 N HN 0.392 nan 8.380 nan 0.000 0.437 26 Q N 0.362 120.228 119.800 0.109 0.000 2.501 26 Q HA -0.197 4.143 4.340 0.000 0.000 0.275 26 Q C -1.364 174.682 176.000 0.076 0.000 1.074 26 Q CA 0.432 56.289 55.803 0.091 0.000 0.974 26 Q CB -2.193 26.578 28.738 0.055 0.000 1.307 26 Q HN 0.612 nan 8.270 nan 0.000 0.513 27 Q N 2.632 122.507 119.800 0.126 0.000 2.275 27 Q HA 0.155 4.496 4.340 0.000 0.000 0.293 27 Q C -2.017 173.954 176.000 -0.048 0.000 1.129 27 Q CA -0.278 55.549 55.803 0.040 0.000 0.971 27 Q CB 0.459 29.336 28.738 0.233 0.000 1.098 27 Q HN 0.342 nan 8.270 nan 0.000 0.386 28 P HA 0.118 nan 4.420 nan 0.000 0.271 28 P C -0.945 175.958 177.300 -0.661 0.000 1.218 28 P CA 0.248 63.176 63.100 -0.286 0.000 0.780 28 P CB 0.649 32.176 31.700 -0.288 0.000 0.901 29 F N -0.993 118.911 119.950 -0.076 0.000 2.668 29 F HA 0.332 4.860 4.527 0.000 0.000 0.309 29 F C 0.101 175.782 175.800 -0.199 0.000 1.117 29 F CA -0.373 57.520 58.000 -0.178 0.000 0.951 29 F CB 1.878 40.651 39.000 -0.378 0.000 1.323 29 F HN 0.048 nan 8.300 nan 0.000 0.451 30 T N 2.254 116.750 114.554 -0.097 0.000 2.779 30 T HA 0.677 5.028 4.350 0.000 0.000 0.280 30 T C -1.109 173.442 174.700 -0.250 0.000 0.987 30 T CA -0.352 61.701 62.100 -0.079 0.000 0.966 30 T CB 0.513 69.327 68.868 -0.090 0.000 0.933 30 T HN 0.233 nan 8.240 nan 0.000 0.442 31 F N 1.209 121.217 119.950 0.096 0.000 2.618 31 F HA 0.625 5.152 4.527 0.000 0.000 0.332 31 F C 0.242 176.049 175.800 0.011 0.000 1.061 31 F CA -1.333 56.680 58.000 0.021 0.000 0.974 31 F CB 1.328 40.288 39.000 -0.067 0.000 1.310 31 F HN 0.320 nan 8.300 nan 0.000 0.491 32 I N 2.918 123.513 120.570 0.042 0.000 2.347 32 I HA 0.219 4.389 4.170 0.000 0.000 0.283 32 I C -0.881 175.133 176.117 -0.172 0.000 1.058 32 I CA -0.382 60.773 61.300 -0.241 0.000 1.202 32 I CB 0.594 38.260 38.000 -0.557 0.000 1.386 32 I HN 0.291 nan 8.210 nan 0.000 0.475 33 L N 5.736 126.895 121.223 -0.107 0.000 2.617 33 L HA 0.040 4.380 4.340 0.000 0.000 0.282 33 L C 0.156 177.009 176.870 -0.027 0.000 1.174 33 L CA 0.152 54.999 54.840 0.013 0.000 1.016 33 L CB -0.615 41.627 42.059 0.306 0.000 1.337 33 L HN 0.505 nan 8.230 nan 0.000 0.460 34 D N 1.166 121.528 120.400 -0.064 0.000 2.249 34 D HA 0.123 4.763 4.640 0.000 0.000 0.246 34 D C 1.222 177.562 176.300 0.067 0.000 1.114 34 D CA -0.300 53.685 54.000 -0.025 0.000 0.854 34 D CB 1.449 42.233 40.800 -0.027 0.000 1.132 34 D HN 0.478 nan 8.370 nan 0.000 0.461 35 T N -0.182 114.441 114.554 0.114 0.000 3.065 35 T HA 0.162 4.512 4.350 0.000 0.000 0.252 35 T C 1.558 176.486 174.700 0.380 0.000 1.099 35 T CA 0.115 62.346 62.100 0.219 0.000 1.063 35 T CB 0.235 69.158 68.868 0.093 0.000 0.948 35 T HN 0.326 nan 8.240 nan 0.000 0.506 36 G N 0.569 109.559 108.800 0.317 0.000 3.314 36 G HA2 0.405 4.365 3.960 0.000 0.000 0.238 36 G HA3 0.405 4.365 3.960 0.000 0.000 0.238 36 G C 0.062 175.221 174.900 0.433 0.000 1.184 36 G CA -0.229 45.146 45.100 0.459 0.000 0.806 36 G HN 0.552 nan 8.290 nan 0.000 0.536 37 S N -1.373 114.515 115.700 0.313 0.000 2.549 37 S HA 0.642 5.112 4.470 0.000 0.000 0.280 37 S C 0.150 174.875 174.600 0.209 0.000 1.109 37 S CA 0.150 58.525 58.200 0.290 0.000 0.905 37 S CB 1.833 65.254 63.200 0.369 0.000 1.081 37 S HN 0.439 nan 8.310 nan 0.000 0.477 38 A N 3.361 126.283 122.820 0.171 0.000 2.571 38 A HA 0.498 4.818 4.320 0.000 0.000 0.274 38 A C -0.033 177.651 177.584 0.167 0.000 1.196 38 A CA -0.295 51.832 52.037 0.150 0.000 0.957 38 A CB -0.348 18.719 19.000 0.111 0.000 1.150 38 A HN 0.679 nan 8.150 nan 0.000 0.539 39 N N -0.938 117.885 118.700 0.205 0.000 2.381 39 N HA 0.675 5.416 4.740 0.000 0.000 0.294 39 N C -1.265 174.403 175.510 0.262 0.000 1.216 39 N CA -0.461 52.741 53.050 0.253 0.000 0.803 39 N CB 2.084 40.731 38.487 0.268 0.000 1.372 39 N HN 0.147 nan 8.380 nan 0.000 0.500 40 L N 1.697 123.099 121.223 0.299 0.000 2.406 40 L HA 0.625 4.966 4.340 0.000 0.000 0.270 40 L C -1.660 175.414 176.870 0.339 0.000 0.982 40 L CA -0.622 54.333 54.840 0.192 0.000 0.843 40 L CB 0.404 42.515 42.059 0.086 0.000 1.225 40 L HN 0.595 nan 8.230 nan 0.000 0.412 41 W N 4.658 126.072 121.300 0.191 0.000 2.706 41 W HA 0.867 5.528 4.660 0.000 0.000 0.346 41 W C -1.830 174.780 176.519 0.151 0.000 1.071 41 W CA -1.251 56.195 57.345 0.168 0.000 1.206 41 W CB 1.081 30.606 29.460 0.108 0.000 1.413 41 W HN 0.508 nan 8.180 nan 0.000 0.542 42 V N 3.058 123.154 119.914 0.304 0.000 3.114 42 V HA 0.542 4.662 4.120 0.000 0.000 0.308 42 V C -2.209 174.017 176.094 0.219 0.000 1.168 42 V CA -2.476 59.798 62.300 -0.044 0.000 1.015 42 V CB 3.282 34.761 31.823 -0.573 0.000 1.050 42 V HN 0.388 nan 8.190 nan 0.000 0.433 43 P HA 0.227 nan 4.420 nan 0.000 0.286 43 P C -0.716 176.775 177.300 0.319 0.000 1.269 43 P CA 0.083 63.377 63.100 0.323 0.000 0.787 43 P CB 1.515 33.442 31.700 0.379 0.000 0.920 44 S N 1.897 117.770 115.700 0.289 0.000 2.601 44 S HA 0.150 4.620 4.470 0.000 0.000 0.271 44 S C 1.617 176.351 174.600 0.223 0.000 1.305 44 S CA -0.702 57.678 58.200 0.301 0.000 1.022 44 S CB 0.356 63.728 63.200 0.287 0.000 0.940 44 S HN 0.320 nan 8.310 nan 0.000 0.525 45 V N 2.729 122.745 119.914 0.171 0.000 2.759 45 V HA -0.001 4.119 4.120 0.000 0.000 0.256 45 V C 1.555 177.708 176.094 0.098 0.000 1.080 45 V CA 1.418 63.785 62.300 0.112 0.000 1.101 45 V CB -0.941 30.912 31.823 0.051 0.000 0.698 45 V HN 0.850 nan 8.190 nan 0.000 0.477 46 K N -0.213 120.259 120.400 0.121 0.000 2.487 46 K HA 0.175 4.495 4.320 0.000 0.000 0.192 46 K C 0.748 177.416 176.600 0.114 0.000 1.027 46 K CA 0.448 56.801 56.287 0.110 0.000 1.054 46 K CB -0.050 32.533 32.500 0.138 0.000 0.824 46 K HN 0.539 nan 8.250 nan 0.000 0.510 47 C N 2.755 122.131 119.300 0.128 0.000 2.349 47 C HA 0.137 4.597 4.460 0.000 0.000 0.348 47 C C 1.927 176.970 174.990 0.088 0.000 1.223 47 C CA -0.417 58.669 59.018 0.112 0.000 1.746 47 C CB -0.547 27.272 27.740 0.132 0.000 2.360 47 C HN 0.582 nan 8.230 nan 0.000 0.533 48 T N 1.812 116.406 114.554 0.066 0.000 3.067 48 T HA 0.031 4.381 4.350 0.000 0.000 0.257 48 T C 1.014 175.742 174.700 0.047 0.000 1.105 48 T CA 0.521 62.651 62.100 0.050 0.000 1.104 48 T CB -0.405 68.484 68.868 0.036 0.000 0.925 48 T HN 0.712 nan 8.240 nan 0.000 0.498 49 T N 1.432 116.018 114.554 0.053 0.000 2.836 49 T HA 0.182 4.532 4.350 0.000 0.000 0.343 49 T C 1.679 176.412 174.700 0.056 0.000 1.081 49 T CA 0.510 62.640 62.100 0.051 0.000 1.126 49 T CB -0.017 68.886 68.868 0.058 0.000 1.060 49 T HN 0.480 nan 8.240 nan 0.000 0.536 50 A N 3.796 126.643 122.820 0.045 0.000 1.883 50 A HA 0.023 4.343 4.320 0.000 0.000 0.217 50 A C 2.544 180.151 177.584 0.037 0.000 1.186 50 A CA 2.244 54.300 52.037 0.031 0.000 0.624 50 A CB -1.452 17.560 19.000 0.019 0.000 0.822 50 A HN 1.027 nan 8.150 nan 0.000 0.444 51 G N -0.984 107.871 108.800 0.092 0.000 2.446 51 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 51 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 51 G C 1.558 176.517 174.900 0.098 0.000 1.168 51 G CA 1.279 46.448 45.100 0.116 0.000 0.771 51 G HN 0.531 nan 8.290 nan 0.000 0.551 52 C N 0.610 120.030 119.300 0.201 0.000 2.409 52 C HA 0.040 4.500 4.460 0.000 0.000 0.284 52 C C 2.830 177.856 174.990 0.061 0.000 1.354 52 C CA 0.456 59.576 59.018 0.171 0.000 1.787 52 C CB -1.115 26.728 27.740 0.171 0.000 1.900 52 C HN 0.435 nan 8.230 nan 0.000 0.520 53 L N -0.234 121.002 121.223 0.022 0.000 2.275 53 L HA -0.077 4.263 4.340 0.000 0.000 0.215 53 L C 2.138 178.973 176.870 -0.058 0.000 1.119 53 L CA 1.302 56.137 54.840 -0.009 0.000 0.790 53 L CB -0.769 41.282 42.059 -0.012 0.000 0.919 53 L HN 0.283 nan 8.230 nan 0.000 0.443 54 T N -1.106 113.383 114.554 -0.108 0.000 3.105 54 T HA 0.126 4.476 4.350 0.000 0.000 0.253 54 T C 0.486 175.018 174.700 -0.280 0.000 1.047 54 T CA 0.044 62.031 62.100 -0.188 0.000 0.944 54 T CB 0.146 68.880 68.868 -0.224 0.000 1.016 54 T HN 0.012 nan 8.240 nan 0.000 0.544 55 K N 1.417 121.689 120.400 -0.213 0.000 2.221 55 K HA 0.392 4.712 4.320 0.000 0.000 0.243 55 K C -0.492 176.027 176.600 -0.134 0.000 0.968 55 K CA -0.817 55.322 56.287 -0.247 0.000 0.846 55 K CB 0.811 33.258 32.500 -0.089 0.000 1.141 55 K HN 0.149 nan 8.250 nan 0.000 0.434 56 H N 1.824 120.880 119.070 -0.023 0.000 2.819 56 H HA 0.202 4.758 4.556 0.000 0.000 0.303 56 H C 0.078 175.544 175.328 0.231 0.000 1.058 56 H CA 0.038 56.049 56.048 -0.061 0.000 1.471 56 H CB 0.114 29.669 29.762 -0.345 0.000 1.480 56 H HN 0.215 nan 8.280 nan 0.000 0.517 57 L N 3.522 124.935 121.223 0.316 0.000 2.334 57 L HA 0.215 4.555 4.340 0.000 0.000 0.275 57 L C -0.131 177.057 176.870 0.529 0.000 1.036 57 L CA -1.117 53.975 54.840 0.419 0.000 0.807 57 L CB 1.064 43.264 42.059 0.236 0.000 1.231 57 L HN 0.507 nan 8.230 nan 0.000 0.438 58 Y N 1.609 122.183 120.300 0.457 0.000 2.367 58 Y HA 0.253 4.803 4.550 0.000 0.000 0.342 58 Y C -0.461 175.573 175.900 0.223 0.000 0.979 58 Y CA -0.791 57.553 58.100 0.407 0.000 1.161 58 Y CB 0.946 39.550 38.460 0.240 0.000 1.155 58 Y HN 0.489 nan 8.280 nan 0.000 0.503 59 D N 3.684 123.856 120.400 -0.380 0.000 2.359 59 D HA 0.205 4.845 4.640 0.000 0.000 0.230 59 D C 0.662 176.500 176.300 -0.769 0.000 1.118 59 D CA 0.093 53.841 54.000 -0.419 0.000 0.844 59 D CB 1.478 42.168 40.800 -0.182 0.000 1.059 59 D HN 0.691 nan 8.370 nan 0.000 0.493 60 S N 1.704 116.958 115.700 -0.743 0.000 2.380 60 S HA -0.181 4.289 4.470 0.000 0.000 0.229 60 S C 1.134 175.370 174.600 -0.606 0.000 1.043 60 S CA 1.346 59.050 58.200 -0.827 0.000 1.038 60 S CB -0.262 62.535 63.200 -0.672 0.000 0.872 60 S HN 0.652 nan 8.310 nan 0.000 0.456 61 S N 0.612 116.106 115.700 -0.343 0.000 3.681 61 S HA 0.517 4.987 4.470 0.000 0.000 0.203 61 S C 0.097 174.636 174.600 -0.103 0.000 1.408 61 S CA -0.648 57.451 58.200 -0.167 0.000 0.942 61 S CB 0.166 63.304 63.200 -0.102 0.000 1.437 61 S HN 0.349 nan 8.310 nan 0.000 0.482 62 K N 0.052 120.406 120.400 -0.076 0.000 2.548 62 K HA 0.125 4.445 4.320 0.000 0.000 0.193 62 K C -0.259 176.365 176.600 0.040 0.000 1.714 62 K CA 0.009 56.282 56.287 -0.023 0.000 1.024 62 K CB 0.918 33.390 32.500 -0.046 0.000 1.484 62 K HN 0.437 nan 8.250 nan 0.000 0.602 63 S N 0.957 116.705 115.700 0.080 0.000 2.498 63 S HA 0.320 4.790 4.470 0.000 0.000 0.317 63 S C 0.735 175.449 174.600 0.190 0.000 1.090 63 S CA -0.691 57.612 58.200 0.172 0.000 1.089 63 S CB 0.981 64.361 63.200 0.300 0.000 0.997 63 S HN 0.168 nan 8.310 nan 0.000 0.470 64 R N 1.922 122.511 120.500 0.149 0.000 2.115 64 R HA -0.042 4.298 4.340 0.000 0.000 0.230 64 R C 1.935 178.334 176.300 0.164 0.000 1.111 64 R CA 1.700 57.881 56.100 0.136 0.000 0.976 64 R CB -0.807 29.551 30.300 0.096 0.000 0.870 64 R HN 0.820 nan 8.270 nan 0.000 0.445 65 T N -1.873 112.787 114.554 0.178 0.000 3.163 65 T HA -0.115 4.235 4.350 0.000 0.000 0.260 65 T C 0.630 175.466 174.700 0.227 0.000 1.156 65 T CA -0.045 62.159 62.100 0.173 0.000 1.072 65 T CB -0.452 68.513 68.868 0.162 0.000 0.937 65 T HN 0.154 nan 8.240 nan 0.000 0.528 66 Y N 2.287 122.691 120.300 0.173 0.000 2.607 66 Y HA 0.300 4.850 4.550 0.000 0.000 0.348 66 Y C 0.309 176.299 175.900 0.151 0.000 1.261 66 Y CA -0.700 57.528 58.100 0.214 0.000 1.480 66 Y CB 0.328 38.920 38.460 0.221 0.000 1.358 66 Y HN 0.317 nan 8.280 nan 0.000 0.630 67 E N 4.285 123.931 120.200 -0.924 0.000 2.321 67 E HA 0.255 4.605 4.350 0.000 0.000 0.281 67 E C -1.571 174.420 176.600 -1.015 0.000 0.910 67 E CA -1.023 54.951 56.400 -0.710 0.000 0.770 67 E CB 1.134 30.662 29.700 -0.287 0.000 1.225 67 E HN 0.670 nan 8.360 nan 0.000 0.417 68 K N 2.768 122.807 120.400 -0.602 0.000 2.126 68 K HA 0.325 4.645 4.320 0.000 0.000 0.257 68 K C -0.159 176.388 176.600 -0.087 0.000 1.007 68 K CA -0.520 55.632 56.287 -0.224 0.000 0.928 68 K CB 1.478 34.010 32.500 0.053 0.000 1.013 68 K HN 0.405 nan 8.250 nan 0.000 0.473 69 D N -0.182 120.249 120.400 0.051 0.000 2.119 69 D HA 0.044 4.684 4.640 0.000 0.000 0.311 69 D C 1.066 177.459 176.300 0.154 0.000 1.155 69 D CA 0.981 55.022 54.000 0.069 0.000 1.036 69 D CB 0.197 41.034 40.800 0.062 0.000 1.855 69 D HN 0.840 nan 8.370 nan 0.000 0.523 70 G N 1.297 110.272 108.800 0.292 0.000 2.200 70 G HA2 -0.280 3.680 3.960 0.000 0.000 0.268 70 G HA3 -0.280 3.680 3.960 0.000 0.000 0.268 70 G C 0.392 175.411 174.900 0.198 0.000 0.986 70 G CA 1.301 46.546 45.100 0.243 0.000 0.677 70 G HN 0.406 nan 8.290 nan 0.000 0.532 71 T N 1.542 116.249 114.554 0.256 0.000 2.799 71 T HA 0.379 4.729 4.350 0.000 0.000 0.296 71 T C 0.739 175.519 174.700 0.134 0.000 0.947 71 T CA 0.041 62.269 62.100 0.214 0.000 1.141 71 T CB 1.046 70.121 68.868 0.346 0.000 0.891 71 T HN 0.419 nan 8.240 nan 0.000 0.533 72 K N 2.357 122.793 120.400 0.060 0.000 2.489 72 K HA 0.330 4.650 4.320 0.000 0.000 0.278 72 K C -0.293 176.225 176.600 -0.137 0.000 1.000 72 K CA -0.157 56.127 56.287 -0.006 0.000 1.012 72 K CB 0.370 32.864 32.500 -0.011 0.000 0.903 72 K HN 0.345 nan 8.250 nan 0.000 0.485 73 V N 1.460 121.228 119.914 -0.244 0.000 3.078 73 V HA 0.359 4.479 4.120 0.000 0.000 0.311 73 V C -0.741 175.194 176.094 -0.266 0.000 1.138 73 V CA -0.950 61.130 62.300 -0.366 0.000 1.007 73 V CB 2.100 33.439 31.823 -0.807 0.000 1.045 73 V HN 0.781 nan 8.190 nan 0.000 0.432 74 E N 2.499 122.556 120.200 -0.237 0.000 2.409 74 E HA 0.382 4.732 4.350 0.000 0.000 0.259 74 E C -1.411 175.038 176.600 -0.252 0.000 0.932 74 E CA -0.683 55.584 56.400 -0.223 0.000 0.809 74 E CB 1.403 31.007 29.700 -0.159 0.000 1.341 74 E HN 0.551 nan 8.360 nan 0.000 0.405 75 M N 2.598 121.998 119.600 -0.334 0.000 2.185 75 M HA 0.288 4.768 4.480 0.000 0.000 0.357 75 M C -0.371 175.624 176.300 -0.508 0.000 1.260 75 M CA -0.079 54.960 55.300 -0.435 0.000 1.124 75 M CB 0.565 32.863 32.600 -0.503 0.000 1.600 75 M HN 0.317 nan 8.290 nan 0.000 0.467 76 N N 3.652 122.032 118.700 -0.533 0.000 2.372 76 N HA 0.471 5.211 4.740 0.000 0.000 0.285 76 N C -1.562 173.655 175.510 -0.489 0.000 1.008 76 N CA -0.256 52.556 53.050 -0.397 0.000 0.880 76 N CB 1.784 40.148 38.487 -0.205 0.000 1.239 76 N HN 0.409 nan 8.380 nan 0.000 0.484 77 Y N -0.449 119.814 120.300 -0.062 0.000 2.570 77 Y HA 0.251 4.801 4.550 0.000 0.000 0.345 77 Y C 1.535 177.440 175.900 0.010 0.000 1.014 77 Y CA -0.954 57.137 58.100 -0.015 0.000 1.063 77 Y CB 1.016 39.441 38.460 -0.057 0.000 1.272 77 Y HN 0.125 nan 8.280 nan 0.000 0.477 78 V N -0.174 119.865 119.914 0.208 0.000 2.490 78 V HA -0.216 3.904 4.120 0.000 0.000 0.250 78 V C 1.248 177.435 176.094 0.155 0.000 1.061 78 V CA 2.302 64.674 62.300 0.119 0.000 1.064 78 V CB -0.462 31.420 31.823 0.099 0.000 0.670 78 V HN 0.781 nan 8.190 nan 0.000 0.461 79 S N -0.397 115.434 115.700 0.219 0.000 2.660 79 S HA 0.523 4.993 4.470 0.000 0.000 0.227 79 S C 0.521 175.335 174.600 0.357 0.000 0.948 79 S CA 0.669 59.029 58.200 0.266 0.000 0.948 79 S CB 0.007 63.383 63.200 0.293 0.000 0.779 79 S HN 0.897 nan 8.310 nan 0.000 0.487 80 G N 0.008 108.972 108.800 0.274 0.000 2.339 80 G HA2 0.172 4.133 3.960 0.000 0.000 0.381 80 G HA3 0.172 4.133 3.960 0.000 0.000 0.381 80 G C -0.729 174.244 174.900 0.121 0.000 1.400 80 G CA -0.897 44.368 45.100 0.275 0.000 1.002 80 G HN 0.128 nan 8.290 nan 0.000 0.633 81 T N -1.390 113.195 114.554 0.051 0.000 2.844 81 T HA 0.898 5.248 4.350 0.000 0.000 0.274 81 T C -0.668 173.910 174.700 -0.204 0.000 0.991 81 T CA -0.313 61.727 62.100 -0.099 0.000 0.983 81 T CB 1.847 70.661 68.868 -0.090 0.000 1.310 81 T HN 1.553 nan 8.240 nan 0.000 0.596 82 V N 0.215 119.944 119.914 -0.309 0.000 3.088 82 V HA 0.502 4.622 4.120 0.000 0.000 0.272 82 V C -1.592 174.262 176.094 -0.401 0.000 1.611 82 V CA -0.709 61.314 62.300 -0.461 0.000 0.990 82 V CB 2.441 33.719 31.823 -0.909 0.000 1.234 82 V HN 0.968 nan 8.190 nan 0.000 0.453 83 S N 1.567 117.070 115.700 -0.328 0.000 2.564 83 S HA 0.998 5.468 4.470 0.000 0.000 0.274 83 S C 0.137 174.638 174.600 -0.165 0.000 1.124 83 S CA 0.093 58.153 58.200 -0.233 0.000 0.869 83 S CB 2.054 65.166 63.200 -0.147 0.000 1.105 83 S HN 1.511 nan 8.310 nan 0.000 0.472 84 G N 0.805 109.529 108.800 -0.127 0.000 2.818 84 G HA2 0.654 4.614 3.960 0.000 0.000 0.109 84 G HA3 0.654 4.614 3.960 0.000 0.000 0.109 84 G C -1.948 173.008 174.900 0.094 0.000 1.206 84 G CA -0.247 44.848 45.100 -0.007 0.000 1.243 84 G HN 1.076 nan 8.290 nan 0.000 0.609 85 F N -1.631 118.226 119.950 -0.156 0.000 2.725 85 F HA 0.767 5.294 4.527 0.000 0.000 0.309 85 F C -1.366 174.331 175.800 -0.172 0.000 1.132 85 F CA -2.096 55.787 58.000 -0.196 0.000 0.957 85 F CB 0.396 39.358 39.000 -0.065 0.000 1.286 85 F HN 0.384 nan 8.300 nan 0.000 0.440 86 F N 1.431 121.371 119.950 -0.017 0.000 2.545 86 F HA 0.561 5.088 4.527 0.000 0.000 0.348 86 F C 0.677 176.354 175.800 -0.204 0.000 1.163 86 F CA 0.343 58.245 58.000 -0.164 0.000 1.331 86 F CB 0.888 39.830 39.000 -0.097 0.000 1.138 86 F HN 0.602 nan 8.300 nan 0.000 0.602 87 S N 1.401 116.955 115.700 -0.243 0.000 2.570 87 S HA 0.220 4.690 4.470 0.000 0.000 0.286 87 S C -0.997 173.182 174.600 -0.701 0.000 1.143 87 S CA -1.139 56.832 58.200 -0.383 0.000 0.921 87 S CB 1.831 64.866 63.200 -0.275 0.000 1.108 87 S HN 0.507 nan 8.310 nan 0.000 0.456 88 K N 1.767 121.953 120.400 -0.357 0.000 2.098 88 K HA 0.590 4.910 4.320 0.000 0.000 0.258 88 K C -1.348 175.311 176.600 0.098 0.000 0.973 88 K CA -0.301 55.895 56.287 -0.152 0.000 0.898 88 K CB 1.000 33.420 32.500 -0.134 0.000 1.057 88 K HN 0.761 nan 8.250 nan 0.000 0.447 89 D N 2.009 122.611 120.400 0.336 0.000 2.783 89 D HA 0.037 4.677 4.640 0.000 0.000 0.253 89 D C -1.553 174.923 176.300 0.293 0.000 1.206 89 D CA -0.591 53.646 54.000 0.396 0.000 0.740 89 D CB 0.937 42.132 40.800 0.658 0.000 1.313 89 D HN 0.528 nan 8.370 nan 0.000 0.427 90 L N 2.285 123.635 121.223 0.213 0.000 2.433 90 L HA 0.387 4.727 4.340 0.000 0.000 0.275 90 L C -0.803 176.125 176.870 0.097 0.000 1.128 90 L CA -0.156 54.769 54.840 0.141 0.000 0.875 90 L CB 0.454 42.582 42.059 0.116 0.000 1.171 90 L HN 0.128 nan 8.230 nan 0.000 0.463 91 V N 4.120 124.063 119.914 0.047 0.000 2.716 91 V HA 0.481 4.601 4.120 0.000 0.000 0.304 91 V C 0.319 176.388 176.094 -0.042 0.000 1.053 91 V CA -0.388 61.886 62.300 -0.044 0.000 0.984 91 V CB 1.778 33.514 31.823 -0.147 0.000 1.021 91 V HN 0.852 nan 8.190 nan 0.000 0.467 92 T N 3.177 117.709 114.554 -0.038 0.000 2.881 92 T HA 0.645 4.996 4.350 0.000 0.000 0.290 92 T C -0.751 173.929 174.700 -0.034 0.000 1.000 92 T CA -0.472 61.616 62.100 -0.020 0.000 0.978 92 T CB 1.556 70.437 68.868 0.023 0.000 0.997 92 T HN 0.738 nan 8.240 nan 0.000 0.443 93 V N 0.222 120.108 119.914 -0.046 0.000 2.686 93 V HA 0.932 5.052 4.120 0.000 0.000 0.306 93 V C 0.839 176.927 176.094 -0.010 0.000 1.065 93 V CA 0.031 62.303 62.300 -0.046 0.000 0.894 93 V CB 0.758 32.511 31.823 -0.117 0.000 1.004 93 V HN 1.105 nan 8.190 nan 0.000 0.424 94 G N 4.838 113.655 108.800 0.028 0.000 5.059 94 G HA2 -0.389 3.571 3.960 0.000 0.000 0.336 94 G HA3 -0.389 3.571 3.960 0.000 0.000 0.336 94 G C 0.638 175.562 174.900 0.040 0.000 1.364 94 G CA 1.712 46.841 45.100 0.048 0.000 1.020 94 G HN 2.116 nan 8.290 nan 0.000 0.807 95 N N -0.504 118.208 118.700 0.021 0.000 1.863 95 N HA 0.186 4.926 4.740 0.000 0.000 0.226 95 N C 0.411 175.927 175.510 0.009 0.000 1.421 95 N CA 0.480 53.542 53.050 0.019 0.000 0.746 95 N CB -0.134 38.364 38.487 0.020 0.000 1.059 95 N HN 0.640 nan 8.380 nan 0.000 0.518 96 L N 1.630 122.853 121.223 -0.001 0.000 2.375 96 L HA 0.712 5.052 4.340 0.000 0.000 0.268 96 L C 0.269 177.130 176.870 -0.016 0.000 1.058 96 L CA -0.719 54.116 54.840 -0.009 0.000 0.803 96 L CB 1.557 43.605 42.059 -0.018 0.000 1.212 96 L HN 0.287 nan 8.230 nan 0.000 0.451 97 S N 1.817 117.510 115.700 -0.012 0.000 2.579 97 S HA 0.881 5.351 4.470 0.000 0.000 0.272 97 S C -1.008 173.588 174.600 -0.008 0.000 1.141 97 S CA -0.825 57.367 58.200 -0.012 0.000 0.843 97 S CB 2.343 65.549 63.200 0.011 0.000 1.122 97 S HN 0.718 nan 8.310 nan 0.000 0.468 98 L N -2.259 118.962 121.223 -0.004 0.000 2.612 98 L HA 0.769 5.109 4.340 0.000 0.000 0.256 98 L C -3.471 173.441 176.870 0.070 0.000 0.949 98 L CA -2.021 52.833 54.840 0.023 0.000 0.867 98 L CB 1.385 43.448 42.059 0.006 0.000 1.417 98 L HN 0.417 nan 8.230 nan 0.000 0.414 99 P HA 0.318 nan 4.420 nan 0.000 0.271 99 P C -1.790 175.660 177.300 0.250 0.000 1.233 99 P CA 0.344 63.527 63.100 0.139 0.000 0.789 99 P CB 0.166 31.919 31.700 0.089 0.000 0.951 100 Y N -0.933 119.404 120.300 0.062 0.000 2.661 100 Y HA 0.230 4.780 4.550 0.000 0.000 0.339 100 Y C -0.860 175.114 175.900 0.124 0.000 1.186 100 Y CA -1.027 57.111 58.100 0.064 0.000 1.137 100 Y CB 1.388 39.879 38.460 0.052 0.000 1.354 100 Y HN 0.153 nan 8.280 nan 0.000 0.469 101 K N 5.012 125.193 120.400 -0.366 0.000 2.201 101 K HA 0.575 4.895 4.320 0.000 0.000 0.278 101 K C -1.299 175.305 176.600 0.007 0.000 1.027 101 K CA -0.150 55.985 56.287 -0.255 0.000 0.909 101 K CB 0.505 32.735 32.500 -0.450 0.000 1.062 101 K HN 0.503 nan 8.250 nan 0.000 0.465 102 F N 2.251 122.238 119.950 0.062 0.000 3.117 102 F HA 0.634 5.161 4.527 0.000 0.000 0.345 102 F C -1.054 174.873 175.800 0.212 0.000 1.278 102 F CA -1.339 56.756 58.000 0.158 0.000 1.035 102 F CB 0.779 39.833 39.000 0.091 0.000 1.531 102 F HN 0.170 nan 8.300 nan 0.000 0.515 103 I N 0.745 121.546 120.570 0.385 0.000 2.534 103 I HA 0.281 4.451 4.170 0.000 0.000 0.288 103 I C -1.196 174.980 176.117 0.100 0.000 1.077 103 I CA -0.581 60.749 61.300 0.050 0.000 1.051 103 I CB 2.078 40.091 38.000 0.021 0.000 1.234 103 I HN 0.565 nan 8.210 nan 0.000 0.425 104 E N 4.863 124.869 120.200 -0.324 0.000 2.229 104 E HA 0.353 4.703 4.350 0.000 0.000 0.283 104 E C -0.920 175.564 176.600 -0.193 0.000 1.030 104 E CA -0.491 55.781 56.400 -0.213 0.000 0.836 104 E CB 2.188 31.566 29.700 -0.538 0.000 1.068 104 E HN 0.252 nan 8.360 nan 0.000 0.401 105 V N 4.933 124.880 119.914 0.055 0.000 2.509 105 V HA 0.089 4.209 4.120 0.000 0.000 0.284 105 V C 0.741 176.882 176.094 0.078 0.000 1.047 105 V CA 0.030 62.341 62.300 0.018 0.000 0.952 105 V CB 1.086 32.924 31.823 0.026 0.000 0.988 105 V HN 0.623 nan 8.190 nan 0.000 0.469 106 I N 0.438 121.043 120.570 0.057 0.000 4.592 106 I HA 0.498 4.668 4.170 0.000 0.000 0.329 106 I C 0.209 176.346 176.117 0.034 0.000 1.309 106 I CA 0.251 61.609 61.300 0.096 0.000 1.243 106 I CB 0.585 38.683 38.000 0.163 0.000 1.241 106 I HN 0.530 nan 8.210 nan 0.000 0.434 107 D N 0.521 120.904 120.400 -0.028 0.000 2.629 107 D HA 0.540 5.180 4.640 0.000 0.000 0.250 107 D C 0.430 176.657 176.300 -0.122 0.000 1.126 107 D CA 0.222 54.190 54.000 -0.053 0.000 0.852 107 D CB 1.845 42.614 40.800 -0.052 0.000 1.335 107 D HN 0.210 nan 8.370 nan 0.000 0.518 108 T N -0.080 114.420 114.554 -0.090 0.000 3.041 108 T HA 0.121 4.471 4.350 0.000 0.000 0.276 108 T C 1.200 175.890 174.700 -0.017 0.000 0.948 108 T CA -0.355 61.668 62.100 -0.129 0.000 0.885 108 T CB -0.137 68.596 68.868 -0.225 0.000 1.175 108 T HN 0.199 nan 8.240 nan 0.000 0.529 109 N N 2.468 121.170 118.700 0.004 0.000 2.132 109 N HA -0.089 4.652 4.740 0.000 0.000 0.191 109 N C 2.089 177.630 175.510 0.053 0.000 1.015 109 N CA 1.806 54.874 53.050 0.031 0.000 0.864 109 N CB -0.765 37.734 38.487 0.019 0.000 1.006 109 N HN 0.661 nan 8.380 nan 0.000 0.430 110 G N -0.940 107.886 108.800 0.043 0.000 2.498 110 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 110 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 110 G C 0.699 175.715 174.900 0.193 0.000 1.119 110 G CA 0.018 45.163 45.100 0.074 0.000 0.766 110 G HN 0.269 nan 8.290 nan 0.000 0.552 111 F N 1.538 121.475 119.950 -0.021 0.000 2.750 111 F HA 0.428 4.955 4.527 0.000 0.000 0.297 111 F C 0.125 175.991 175.800 0.110 0.000 1.138 111 F CA -1.544 56.480 58.000 0.041 0.000 1.346 111 F CB 0.083 39.065 39.000 -0.030 0.000 0.965 111 F HN -0.078 nan 8.300 nan 0.000 0.514 112 E N 0.082 120.338 120.200 0.093 0.000 2.232 112 E HA 0.340 4.690 4.350 0.000 0.000 0.264 112 E C -1.668 174.951 176.600 0.031 0.000 0.973 112 E CA -1.766 54.647 56.400 0.022 0.000 0.849 112 E CB 0.831 30.556 29.700 0.043 0.000 1.198 112 E HN 0.012 nan 8.360 nan 0.000 0.407 113 P HA 0.072 nan 4.420 nan 0.000 0.245 113 P C 0.943 178.204 177.300 -0.065 0.000 1.206 113 P CA 0.523 63.614 63.100 -0.015 0.000 0.781 113 P CB 0.368 32.068 31.700 0.000 0.000 0.994 114 T N -0.624 113.870 114.554 -0.100 0.000 2.635 114 T HA -0.261 4.089 4.350 0.000 0.000 0.267 114 T C 1.483 176.035 174.700 -0.248 0.000 1.040 114 T CA 1.477 63.480 62.100 -0.160 0.000 1.156 114 T CB -0.991 67.762 68.868 -0.191 0.000 0.863 114 T HN 0.079 nan 8.240 nan 0.000 0.430 115 Y N 2.026 121.977 120.300 -0.581 0.000 2.014 115 Y HA -0.259 4.291 4.550 0.000 0.000 0.272 115 Y C 2.750 178.396 175.900 -0.422 0.000 1.164 115 Y CA 1.925 59.683 58.100 -0.570 0.000 1.114 115 Y CB -1.098 37.125 38.460 -0.396 0.000 0.961 115 Y HN 0.157 nan 8.280 nan 0.000 0.489 116 T N 0.472 114.840 114.554 -0.310 0.000 2.803 116 T HA -0.147 4.203 4.350 0.000 0.000 0.269 116 T C 1.825 176.335 174.700 -0.317 0.000 1.052 116 T CA 1.255 63.144 62.100 -0.351 0.000 1.136 116 T CB -0.691 68.079 68.868 -0.163 0.000 0.864 116 T HN 0.474 nan 8.240 nan 0.000 0.467 117 A N 0.806 123.484 122.820 -0.237 0.000 2.235 117 A HA 0.332 4.652 4.320 0.000 0.000 0.208 117 A C 1.189 178.631 177.584 -0.237 0.000 1.172 117 A CA 0.032 51.962 52.037 -0.178 0.000 0.786 117 A CB 0.031 18.977 19.000 -0.090 0.000 0.804 117 A HN 0.362 nan 8.150 nan 0.000 0.479 118 S N -2.160 113.325 115.700 -0.358 0.000 2.648 118 S HA 0.407 4.877 4.470 0.000 0.000 0.305 118 S C 0.818 175.074 174.600 -0.572 0.000 1.094 118 S CA -0.328 57.640 58.200 -0.388 0.000 0.983 118 S CB 1.674 64.805 63.200 -0.114 0.000 1.101 118 S HN 0.205 nan 8.310 nan 0.000 0.514 119 T N 1.606 115.815 114.554 -0.574 0.000 3.065 119 T HA 0.209 4.559 4.350 0.000 0.000 0.252 119 T C 0.342 174.615 174.700 -0.712 0.000 1.099 119 T CA 0.260 61.986 62.100 -0.623 0.000 1.063 119 T CB -0.373 68.181 68.868 -0.524 0.000 0.948 119 T HN 0.536 nan 8.240 nan 0.000 0.506 120 F N 0.410 119.847 119.950 -0.856 0.000 2.378 120 F HA 0.487 5.014 4.527 0.000 0.000 0.319 120 F C 0.822 176.388 175.800 -0.390 0.000 1.155 120 F CA -0.915 56.695 58.000 -0.650 0.000 1.157 120 F CB 0.678 39.390 39.000 -0.480 0.000 1.252 120 F HN -0.188 nan 8.300 nan 0.000 0.550 121 D N 0.575 120.833 120.400 -0.236 0.000 2.431 121 D HA 0.236 4.876 4.640 0.000 0.000 0.235 121 D C 0.787 177.079 176.300 -0.013 0.000 0.980 121 D CA 0.860 54.763 54.000 -0.161 0.000 0.912 121 D CB 0.618 41.415 40.800 -0.005 0.000 1.056 121 D HN 0.735 nan 8.370 nan 0.000 0.494 122 G N -0.071 108.549 108.800 -0.299 0.000 2.921 122 G HA2 0.654 4.614 3.960 0.000 0.000 0.291 122 G HA3 0.654 4.614 3.960 0.000 0.000 0.291 122 G C -1.379 173.226 174.900 -0.492 0.000 1.370 122 G CA -0.581 44.024 45.100 -0.825 0.000 0.847 122 G HN -0.028 nan 8.290 nan 0.000 0.532 123 I N 0.338 120.313 120.570 -0.991 0.000 2.509 123 I HA 0.449 4.619 4.170 0.000 0.000 0.293 123 I C -0.992 174.991 176.117 -0.224 0.000 1.020 123 I CA -0.653 60.400 61.300 -0.413 0.000 1.088 123 I CB 2.258 40.062 38.000 -0.327 0.000 1.267 123 I HN 0.212 nan 8.210 nan 0.000 0.430 124 L N 5.565 126.672 121.223 -0.194 0.000 2.319 124 L HA 0.656 4.996 4.340 0.000 0.000 0.281 124 L C 0.297 177.068 176.870 -0.166 0.000 1.005 124 L CA -0.298 54.330 54.840 -0.353 0.000 0.828 124 L CB 1.284 42.897 42.059 -0.742 0.000 1.227 124 L HN 0.707 nan 8.230 nan 0.000 0.415 125 G N 4.239 113.005 108.800 -0.058 0.000 2.503 125 G HA2 0.449 4.409 3.960 0.000 0.000 0.257 125 G HA3 0.449 4.409 3.960 0.000 0.000 0.257 125 G C -0.097 174.779 174.900 -0.041 0.000 1.214 125 G CA -0.376 44.739 45.100 0.025 0.000 0.839 125 G HN 0.706 nan 8.290 nan 0.000 0.559 126 L N 1.664 122.902 121.223 0.024 0.000 3.483 126 L HA 0.285 4.625 4.340 0.000 0.000 0.327 126 L C 1.273 178.383 176.870 0.400 0.000 1.318 126 L CA -0.390 54.437 54.840 -0.021 0.000 0.979 126 L CB 0.461 42.207 42.059 -0.521 0.000 1.404 126 L HN 0.697 nan 8.230 nan 0.000 0.615 127 G N -0.897 108.107 108.800 0.340 0.000 2.509 127 G HA2 0.291 4.251 3.960 0.000 0.000 0.269 127 G HA3 0.291 4.251 3.960 0.000 0.000 0.269 127 G C -1.517 173.527 174.900 0.239 0.000 1.416 127 G CA -0.306 45.009 45.100 0.359 0.000 1.052 127 G HN 0.027 nan 8.290 nan 0.000 0.542 128 W N -0.059 121.238 121.300 -0.005 0.000 2.438 128 W HA 0.477 5.137 4.660 0.000 0.000 0.324 128 W C 1.566 178.092 176.519 0.012 0.000 1.119 128 W CA -0.650 56.708 57.345 0.021 0.000 1.221 128 W CB 1.720 31.068 29.460 -0.187 0.000 1.253 128 W HN 0.665 nan 8.180 nan 0.000 0.555 129 K N 1.200 121.742 120.400 0.237 0.000 2.066 129 K HA -0.367 3.953 4.320 0.000 0.000 0.221 129 K C 1.123 177.779 176.600 0.093 0.000 1.056 129 K CA 2.579 58.943 56.287 0.129 0.000 0.950 129 K CB -0.220 32.345 32.500 0.108 0.000 0.726 129 K HN 0.547 nan 8.250 nan 0.000 0.456 130 D N 0.437 120.898 120.400 0.103 0.000 2.228 130 D HA -0.188 4.452 4.640 0.000 0.000 0.203 130 D C 1.869 178.162 176.300 -0.010 0.000 0.988 130 D CA 1.056 55.078 54.000 0.037 0.000 0.864 130 D CB -0.045 40.769 40.800 0.023 0.000 0.928 130 D HN 0.236 nan 8.370 nan 0.000 0.469 131 L N 1.048 122.256 121.223 -0.024 0.000 2.179 131 L HA -0.017 4.323 4.340 0.000 0.000 0.208 131 L C 1.218 178.065 176.870 -0.038 0.000 1.096 131 L CA 0.488 55.262 54.840 -0.109 0.000 0.779 131 L CB -0.386 41.550 42.059 -0.204 0.000 0.922 131 L HN -0.117 nan 8.230 nan 0.000 0.443 132 S N -0.624 115.088 115.700 0.020 0.000 2.587 132 S HA 0.193 4.663 4.470 0.000 0.000 0.260 132 S C 0.271 174.896 174.600 0.041 0.000 1.353 132 S CA -0.520 57.710 58.200 0.049 0.000 0.995 132 S CB 0.331 63.571 63.200 0.065 0.000 0.912 132 S HN 0.180 nan 8.310 nan 0.000 0.568 133 I N 1.118 121.739 120.570 0.086 0.000 2.392 133 I HA 0.500 4.670 4.170 0.000 0.000 0.295 133 I C 1.277 177.495 176.117 0.168 0.000 0.985 133 I CA 0.228 61.598 61.300 0.116 0.000 1.221 133 I CB 1.178 39.253 38.000 0.125 0.000 1.366 133 I HN 1.121 nan 8.210 nan 0.000 0.467 134 G N 4.416 113.276 108.800 0.100 0.000 2.153 134 G HA2 -0.309 3.651 3.960 0.000 0.000 0.252 134 G HA3 -0.309 3.651 3.960 0.000 0.000 0.252 134 G C 0.315 175.144 174.900 -0.118 0.000 0.994 134 G CA 0.383 45.466 45.100 -0.028 0.000 0.698 134 G HN 1.322 nan 8.290 nan 0.000 0.521 135 S N -3.414 112.257 115.700 -0.049 0.000 3.272 135 S HA -0.057 4.413 4.470 0.000 0.000 0.355 135 S C 0.104 174.641 174.600 -0.105 0.000 0.875 135 S CA 0.510 58.679 58.200 -0.053 0.000 1.357 135 S CB -1.695 61.479 63.200 -0.043 0.000 1.069 135 S HN 1.745 nan 8.310 nan 0.000 0.561 136 V N 3.349 123.204 119.914 -0.099 0.000 2.394 136 V HA 0.340 4.460 4.120 0.000 0.000 0.282 136 V C 0.696 176.744 176.094 -0.077 0.000 1.031 136 V CA -0.876 61.324 62.300 -0.167 0.000 0.881 136 V CB 1.477 33.166 31.823 -0.224 0.000 0.982 136 V HN 0.757 nan 8.190 nan 0.000 0.451 137 D N 6.829 127.174 120.400 -0.093 0.000 2.450 137 D HA 0.121 4.761 4.640 0.000 0.000 0.247 137 D C -2.137 174.201 176.300 0.063 0.000 1.162 137 D CA -0.565 53.418 54.000 -0.027 0.000 0.879 137 D CB 1.263 42.039 40.800 -0.040 0.000 1.163 137 D HN 0.342 nan 8.370 nan 0.000 0.472 138 P HA -0.027 nan 4.420 nan 0.000 0.262 138 P C 1.385 178.640 177.300 -0.076 0.000 1.182 138 P CA -0.028 63.056 63.100 -0.027 0.000 0.761 138 P CB 1.021 32.595 31.700 -0.211 0.000 0.795 139 I N 3.090 123.597 120.570 -0.105 0.000 2.074 139 I HA -0.318 3.852 4.170 0.000 0.000 0.238 139 I C 2.443 178.429 176.117 -0.217 0.000 1.037 139 I CA 1.769 62.898 61.300 -0.284 0.000 1.301 139 I CB -0.743 36.966 38.000 -0.485 0.000 1.016 139 I HN 0.148 nan 8.210 nan 0.000 0.400 140 V N 0.440 120.224 119.914 -0.217 0.000 2.278 140 V HA -0.302 3.818 4.120 0.000 0.000 0.251 140 V C 2.395 178.340 176.094 -0.248 0.000 1.062 140 V CA 1.971 64.178 62.300 -0.154 0.000 1.038 140 V CB -0.657 31.211 31.823 0.074 0.000 0.646 140 V HN 0.294 nan 8.190 nan 0.000 0.447 141 V N -0.447 119.180 119.914 -0.477 0.000 2.343 141 V HA -0.273 3.847 4.120 0.000 0.000 0.247 141 V C 2.508 178.489 176.094 -0.187 0.000 1.051 141 V CA 2.307 64.358 62.300 -0.416 0.000 1.036 141 V CB -0.515 30.982 31.823 -0.543 0.000 0.654 141 V HN 0.598 nan 8.190 nan 0.000 0.451 142 E N 0.251 120.371 120.200 -0.133 0.000 2.031 142 E HA -0.187 4.163 4.350 0.000 0.000 0.193 142 E C 2.109 178.682 176.600 -0.045 0.000 0.994 142 E CA 1.474 57.846 56.400 -0.047 0.000 0.800 142 E CB -0.343 29.378 29.700 0.033 0.000 0.752 142 E HN 0.524 nan 8.360 nan 0.000 0.447 143 L N 0.362 121.546 121.223 -0.064 0.000 2.042 143 L HA -0.243 4.097 4.340 0.000 0.000 0.210 143 L C 2.502 179.353 176.870 -0.031 0.000 1.076 143 L CA 1.622 56.434 54.840 -0.046 0.000 0.749 143 L CB -0.611 41.413 42.059 -0.058 0.000 0.893 143 L HN 0.134 nan 8.230 nan 0.000 0.432 144 K N 0.896 121.272 120.400 -0.040 0.000 2.009 144 K HA -0.175 4.145 4.320 0.000 0.000 0.210 144 K C 1.767 178.359 176.600 -0.013 0.000 1.049 144 K CA 1.769 58.044 56.287 -0.020 0.000 0.929 144 K CB -0.317 32.169 32.500 -0.023 0.000 0.714 144 K HN 0.222 nan 8.250 nan 0.000 0.440 145 N N 0.819 119.506 118.700 -0.022 0.000 2.364 145 N HA -0.146 4.594 4.740 0.000 0.000 0.183 145 N C 1.113 176.620 175.510 -0.005 0.000 1.022 145 N CA 1.055 54.098 53.050 -0.011 0.000 0.883 145 N CB -0.083 38.395 38.487 -0.015 0.000 0.965 145 N HN 0.478 nan 8.380 nan 0.000 0.438 146 Q N 0.513 120.309 119.800 -0.008 0.000 2.365 146 Q HA 0.158 4.498 4.340 0.000 0.000 0.203 146 Q C -0.326 175.674 176.000 -0.000 0.000 0.929 146 Q CA -0.258 55.543 55.803 -0.002 0.000 0.948 146 Q CB 0.075 28.812 28.738 -0.002 0.000 1.043 146 Q HN 0.274 nan 8.270 nan 0.000 0.505 147 N N 0.243 118.943 118.700 0.000 0.000 2.681 147 N HA -0.231 4.509 4.740 0.000 0.000 0.250 147 N C 0.369 175.881 175.510 0.003 0.000 1.133 147 N CA 0.838 53.890 53.050 0.004 0.000 0.732 147 N CB -0.542 37.948 38.487 0.005 0.000 1.107 147 N HN 0.325 nan 8.380 nan 0.000 0.559 148 K N -0.100 120.299 120.400 -0.001 0.000 2.167 148 K HA 0.102 4.422 4.320 0.000 0.000 0.203 148 K C 0.956 177.557 176.600 0.000 0.000 1.052 148 K CA 0.567 56.853 56.287 -0.002 0.000 0.956 148 K CB 0.318 32.813 32.500 -0.008 0.000 0.735 148 K HN 0.252 nan 8.250 nan 0.000 0.451 149 I N 0.694 121.265 120.570 0.001 0.000 2.934 149 I HA -0.025 4.145 4.170 0.000 0.000 0.306 149 I C 1.131 177.258 176.117 0.016 0.000 1.110 149 I CA -0.620 60.686 61.300 0.009 0.000 1.019 149 I CB 1.908 39.913 38.000 0.010 0.000 1.227 149 I HN 0.020 nan 8.210 nan 0.000 0.434 150 E N 3.460 123.674 120.200 0.024 0.000 2.021 150 E HA -0.033 4.318 4.350 0.000 0.000 0.189 150 E C -0.515 176.107 176.600 0.037 0.000 0.980 150 E CA 0.989 57.406 56.400 0.028 0.000 0.803 150 E CB -0.239 29.479 29.700 0.029 0.000 0.766 150 E HN 0.557 nan 8.360 nan 0.000 0.449 151 N N 0.954 119.684 118.700 0.050 0.000 2.372 151 N HA 0.351 5.091 4.740 0.000 0.000 0.285 151 N C -1.055 174.503 175.510 0.079 0.000 1.008 151 N CA -0.114 52.975 53.050 0.065 0.000 0.880 151 N CB 1.919 40.450 38.487 0.073 0.000 1.239 151 N HN 0.214 nan 8.380 nan 0.000 0.484 152 A N 2.887 125.759 122.820 0.086 0.000 2.993 152 A HA 0.321 4.641 4.320 0.000 0.000 0.281 152 A C -0.105 177.615 177.584 0.227 0.000 1.847 152 A CA 0.149 52.247 52.037 0.102 0.000 1.470 152 A CB -1.251 17.776 19.000 0.046 0.000 1.028 152 A HN 0.582 nan 8.150 nan 0.000 0.604 153 L N -0.861 120.483 121.223 0.201 0.000 2.582 153 L HA 0.960 5.300 4.340 0.000 0.000 0.257 153 L C -0.945 176.007 176.870 0.137 0.000 0.974 153 L CA -1.242 53.675 54.840 0.128 0.000 0.851 153 L CB 0.945 43.031 42.059 0.045 0.000 1.424 153 L HN 0.378 nan 8.230 nan 0.000 0.412 154 F N -1.986 117.971 119.950 0.011 0.000 2.588 154 F HA 0.933 5.460 4.527 0.000 0.000 0.314 154 F C -0.253 175.486 175.800 -0.102 0.000 1.069 154 F CA -0.847 57.100 58.000 -0.089 0.000 0.931 154 F CB 1.854 40.731 39.000 -0.206 0.000 1.260 154 F HN 0.643 nan 8.300 nan 0.000 0.465 155 T N 2.248 116.849 114.554 0.078 0.000 2.885 155 T HA 0.620 4.970 4.350 0.000 0.000 0.285 155 T C -1.788 172.872 174.700 -0.066 0.000 1.019 155 T CA -0.330 61.766 62.100 -0.007 0.000 1.010 155 T CB 0.717 69.709 68.868 0.207 0.000 1.022 155 T HN 0.451 nan 8.240 nan 0.000 0.466 156 F N 3.539 123.488 119.950 -0.003 0.000 2.445 156 F HA 0.415 4.942 4.527 0.000 0.000 0.348 156 F C -0.804 175.009 175.800 0.022 0.000 1.125 156 F CA -1.329 56.679 58.000 0.013 0.000 0.983 156 F CB 1.140 40.200 39.000 0.100 0.000 1.198 156 F HN 0.505 nan 8.300 nan 0.000 0.436 157 Y N 5.824 126.201 120.300 0.129 0.000 2.712 157 Y HA 0.510 5.060 4.550 0.000 0.000 0.328 157 Y C -0.792 175.072 175.900 -0.060 0.000 0.995 157 Y CA -0.975 57.157 58.100 0.054 0.000 1.283 157 Y CB 0.384 38.608 38.460 -0.394 0.000 1.092 157 Y HN 0.386 nan 8.280 nan 0.000 0.519 158 L N 7.645 128.647 121.223 -0.369 0.000 2.483 158 L HA 0.222 4.562 4.340 0.000 0.000 0.276 158 L C -2.026 174.606 176.870 -0.397 0.000 1.213 158 L CA -1.610 52.937 54.840 -0.488 0.000 0.843 158 L CB 0.552 42.352 42.059 -0.432 0.000 1.107 158 L HN 0.459 nan 8.230 nan 0.000 0.487 159 P HA 0.171 nan 4.420 nan 0.000 0.290 159 P C -0.923 176.235 177.300 -0.237 0.000 1.276 159 P CA -0.374 62.632 63.100 -0.156 0.000 0.808 159 P CB 1.738 33.385 31.700 -0.088 0.000 0.966 160 V N 4.759 124.359 119.914 -0.524 0.000 2.333 160 V HA 0.037 4.157 4.120 0.000 0.000 0.274 160 V C 2.017 177.962 176.094 -0.247 0.000 1.028 160 V CA -0.092 61.975 62.300 -0.388 0.000 0.851 160 V CB -0.070 31.457 31.823 -0.494 0.000 1.000 160 V HN 0.769 nan 8.190 nan 0.000 0.456 161 H N 4.510 123.463 119.070 -0.195 0.000 2.278 161 H HA -0.281 4.276 4.556 0.000 0.000 0.267 161 H C 0.991 176.240 175.328 -0.132 0.000 1.157 161 H CA 2.910 58.872 56.048 -0.144 0.000 1.192 161 H CB 0.050 29.726 29.762 -0.144 0.000 1.443 161 H HN 0.738 nan 8.280 nan 0.000 0.516 162 D N -1.731 118.409 120.400 -0.434 0.000 2.804 162 D HA 0.249 4.889 4.640 0.000 0.000 0.308 162 D C 0.741 176.898 176.300 -0.238 0.000 1.371 162 D CA -0.129 53.610 54.000 -0.436 0.000 0.823 162 D CB 0.495 40.982 40.800 -0.521 0.000 1.126 162 D HN 0.476 nan 8.370 nan 0.000 0.467 163 K N -1.060 119.205 120.400 -0.224 0.000 2.665 163 K HA 0.198 4.518 4.320 0.000 0.000 0.197 163 K C -0.177 176.414 176.600 -0.015 0.000 1.463 163 K CA -0.014 56.194 56.287 -0.131 0.000 1.107 163 K CB 0.783 33.195 32.500 -0.146 0.000 1.584 163 K HN 0.210 nan 8.250 nan 0.000 0.558 164 H N -2.626 116.444 119.070 0.000 0.000 2.932 164 H HA 0.368 4.924 4.556 0.000 0.000 0.307 164 H C -0.880 174.455 175.328 0.013 0.000 1.391 164 H CA -0.867 55.206 56.048 0.041 0.000 1.130 164 H CB 1.208 31.041 29.762 0.119 0.000 1.836 164 H HN -0.085 nan 8.280 nan 0.000 0.522 165 T N -1.111 113.585 114.554 0.236 0.000 2.852 165 T HA 0.691 5.041 4.350 0.000 0.000 0.281 165 T C 0.409 175.176 174.700 0.112 0.000 0.993 165 T CA 0.056 62.197 62.100 0.069 0.000 0.933 165 T CB 0.499 69.334 68.868 -0.054 0.000 1.187 165 T HN 0.984 nan 8.240 nan 0.000 0.559 166 G N -0.330 108.383 108.800 -0.145 0.000 2.730 166 G HA2 0.710 4.670 3.960 0.000 0.000 0.289 166 G HA3 0.710 4.670 3.960 0.000 0.000 0.289 166 G C -2.005 172.649 174.900 -0.410 0.000 1.341 166 G CA -0.606 44.420 45.100 -0.122 0.000 0.932 166 G HN 0.515 nan 8.290 nan 0.000 0.481 167 F N -0.922 119.082 119.950 0.089 0.000 2.596 167 F HA 0.464 4.991 4.527 0.000 0.000 0.311 167 F C -0.690 175.097 175.800 -0.023 0.000 1.116 167 F CA -0.779 57.240 58.000 0.032 0.000 0.957 167 F CB 2.507 41.521 39.000 0.024 0.000 1.250 167 F HN 0.401 nan 8.300 nan 0.000 0.444 168 L N 3.124 124.488 121.223 0.235 0.000 2.262 168 L HA 0.649 4.989 4.340 0.000 0.000 0.288 168 L C -0.471 176.421 176.870 0.037 0.000 1.035 168 L CA 0.062 54.893 54.840 -0.014 0.000 0.820 168 L CB 0.838 42.844 42.059 -0.089 0.000 1.204 168 L HN 0.569 nan 8.230 nan 0.000 0.424 169 T N 6.807 121.384 114.554 0.039 0.000 2.743 169 T HA 0.529 4.879 4.350 0.000 0.000 0.292 169 T C 0.184 174.937 174.700 0.088 0.000 0.972 169 T CA -0.021 62.148 62.100 0.115 0.000 0.967 169 T CB 0.401 69.423 68.868 0.256 0.000 0.926 169 T HN 0.449 nan 8.240 nan 0.000 0.459 170 I N 3.131 123.739 120.570 0.063 0.000 2.330 170 I HA 0.527 4.697 4.170 0.000 0.000 0.289 170 I C 1.181 177.339 176.117 0.068 0.000 1.001 170 I CA 0.058 61.399 61.300 0.068 0.000 1.193 170 I CB 1.095 39.101 38.000 0.009 0.000 1.345 170 I HN 0.956 nan 8.210 nan 0.000 0.461 171 G N 4.347 113.199 108.800 0.088 0.000 2.905 171 G HA2 -0.018 3.942 3.960 0.000 0.000 0.196 171 G HA3 -0.018 3.942 3.960 0.000 0.000 0.196 171 G C 0.171 175.118 174.900 0.079 0.000 1.044 171 G CA -0.139 45.003 45.100 0.070 0.000 0.778 171 G HN 0.998 nan 8.290 nan 0.000 0.474 172 G N -0.754 108.105 108.800 0.098 0.000 2.550 172 G HA2 0.604 4.564 3.960 0.000 0.000 0.293 172 G HA3 0.604 4.564 3.960 0.000 0.000 0.293 172 G C -1.410 173.586 174.900 0.159 0.000 1.402 172 G CA -0.473 44.692 45.100 0.109 0.000 0.784 172 G HN 0.679 nan 8.290 nan 0.000 0.482 173 I N 0.472 121.147 120.570 0.175 0.000 2.428 173 I HA 0.408 4.578 4.170 0.000 0.000 0.296 173 I C -0.212 176.036 176.117 0.217 0.000 0.985 173 I CA -0.445 61.017 61.300 0.270 0.000 1.260 173 I CB 1.754 39.916 38.000 0.270 0.000 1.389 173 I HN 0.350 nan 8.210 nan 0.000 0.484 174 E N 4.840 125.190 120.200 0.248 0.000 2.224 174 E HA 0.215 4.565 4.350 0.000 0.000 0.265 174 E C -0.200 176.288 176.600 -0.187 0.000 0.878 174 E CA -0.479 55.890 56.400 -0.051 0.000 0.759 174 E CB 2.096 31.626 29.700 -0.283 0.000 1.164 174 E HN 0.551 nan 8.360 nan 0.000 0.414 175 E N 1.914 121.932 120.200 -0.302 0.000 2.265 175 E HA -0.208 4.142 4.350 0.000 0.000 0.196 175 E C 1.719 177.886 176.600 -0.722 0.000 0.996 175 E CA 0.846 56.884 56.400 -0.604 0.000 0.832 175 E CB 0.006 29.435 29.700 -0.451 0.000 0.756 175 E HN 0.420 nan 8.360 nan 0.000 0.491 176 R N 0.200 120.280 120.500 -0.701 0.000 2.200 176 R HA -0.120 4.220 4.340 0.000 0.000 0.234 176 R C 1.418 177.275 176.300 -0.738 0.000 1.127 176 R CA 1.242 56.920 56.100 -0.703 0.000 0.989 176 R CB -0.486 29.362 30.300 -0.754 0.000 0.869 176 R HN 0.069 nan 8.270 nan 0.000 0.459 177 F N 0.323 119.874 119.950 -0.665 0.000 2.780 177 F HA 0.174 4.701 4.527 0.000 0.000 0.299 177 F C 0.178 175.659 175.800 -0.532 0.000 1.146 177 F CA -0.750 56.688 58.000 -0.936 0.000 1.428 177 F CB -0.378 37.927 39.000 -1.158 0.000 1.115 177 F HN 0.051 nan 8.300 nan 0.000 0.583 178 Y N -1.532 118.527 120.300 -0.401 0.000 2.624 178 Y HA 0.584 5.134 4.550 0.000 0.000 0.334 178 Y C -0.900 174.939 175.900 -0.101 0.000 1.155 178 Y CA -2.535 55.462 58.100 -0.173 0.000 1.046 178 Y CB 0.516 38.904 38.460 -0.121 0.000 1.316 178 Y HN 0.046 nan 8.280 nan 0.000 0.457 179 E N 1.408 121.644 120.200 0.060 0.000 2.263 179 E HA 0.713 5.063 4.350 0.000 0.000 0.264 179 E C 0.117 176.805 176.600 0.147 0.000 0.923 179 E CA -0.994 55.402 56.400 -0.007 0.000 0.802 179 E CB 2.287 31.992 29.700 0.008 0.000 1.228 179 E HN 1.629 nan 8.360 nan 0.000 0.417 180 G N 1.476 110.332 108.800 0.093 0.000 2.782 180 G HA2 -0.167 3.793 3.960 0.000 0.000 0.228 180 G HA3 -0.167 3.793 3.960 0.000 0.000 0.228 180 G C -2.468 172.563 174.900 0.218 0.000 1.372 180 G CA -0.382 44.803 45.100 0.141 0.000 0.862 180 G HN 0.698 nan 8.290 nan 0.000 0.547 181 P HA 0.548 nan 4.420 nan 0.000 0.276 181 P C -0.618 176.787 177.300 0.176 0.000 1.244 181 P CA -0.512 62.698 63.100 0.183 0.000 0.801 181 P CB 1.520 33.295 31.700 0.125 0.000 1.006 182 L N 1.685 122.984 121.223 0.127 0.000 2.295 182 L HA 0.453 4.793 4.340 0.000 0.000 0.285 182 L C -0.250 176.600 176.870 -0.033 0.000 1.035 182 L CA 0.222 55.042 54.840 -0.033 0.000 0.806 182 L CB 1.350 43.335 42.059 -0.124 0.000 1.214 182 L HN 0.358 nan 8.230 nan 0.000 0.426 183 T N 3.752 118.251 114.554 -0.091 0.000 2.855 183 T HA 0.482 4.832 4.350 0.000 0.000 0.281 183 T C -1.100 173.499 174.700 -0.168 0.000 1.007 183 T CA -0.140 61.955 62.100 -0.008 0.000 1.009 183 T CB 0.821 69.772 68.868 0.139 0.000 0.983 183 T HN 0.279 nan 8.240 nan 0.000 0.455 184 Y N 1.434 121.748 120.300 0.022 0.000 2.420 184 Y HA 0.491 5.041 4.550 0.000 0.000 0.334 184 Y C 0.534 176.445 175.900 0.018 0.000 1.094 184 Y CA -0.809 57.287 58.100 -0.006 0.000 1.126 184 Y CB 1.445 39.906 38.460 0.001 0.000 1.217 184 Y HN 0.451 nan 8.280 nan 0.000 0.462 185 E N 2.403 122.705 120.200 0.170 0.000 2.241 185 E HA 0.239 4.589 4.350 0.000 0.000 0.263 185 E C -1.072 175.602 176.600 0.124 0.000 0.882 185 E CA -1.126 55.341 56.400 0.113 0.000 0.769 185 E CB 2.198 31.926 29.700 0.047 0.000 1.185 185 E HN 0.411 nan 8.360 nan 0.000 0.415 186 K N 1.176 121.636 120.400 0.099 0.000 2.380 186 K HA 0.118 4.439 4.320 0.000 0.000 0.267 186 K C -0.061 176.579 176.600 0.068 0.000 0.990 186 K CA -0.360 55.977 56.287 0.084 0.000 0.946 186 K CB 0.316 32.837 32.500 0.035 0.000 0.937 186 K HN 0.229 nan 8.250 nan 0.000 0.491 187 L N 2.910 124.168 121.223 0.060 0.000 2.397 187 L HA 0.126 4.467 4.340 0.000 0.000 0.271 187 L C 1.277 178.131 176.870 -0.027 0.000 1.148 187 L CA 0.693 55.538 54.840 0.008 0.000 0.825 187 L CB 0.593 42.590 42.059 -0.104 0.000 1.117 187 L HN 0.758 nan 8.230 nan 0.000 0.456 188 N N 0.363 119.081 118.700 0.029 0.000 2.080 188 N HA -0.080 4.660 4.740 0.000 0.000 0.189 188 N C -0.549 174.996 175.510 0.058 0.000 1.036 188 N CA 1.064 54.191 53.050 0.127 0.000 0.846 188 N CB 0.144 38.805 38.487 0.289 0.000 1.015 188 N HN 0.574 nan 8.380 nan 0.000 0.423 189 H N -1.861 117.110 119.070 -0.165 0.000 2.990 189 H HA 0.259 4.815 4.556 0.000 0.000 0.343 189 H C -1.351 173.708 175.328 -0.450 0.000 1.270 189 H CA -0.826 55.089 56.048 -0.223 0.000 1.118 189 H CB 0.908 30.586 29.762 -0.140 0.000 1.861 189 H HN -0.087 nan 8.280 nan 0.000 0.544 190 D N 1.267 121.401 120.400 -0.443 0.000 3.179 190 D HA 0.112 4.753 4.640 0.000 0.000 0.267 190 D C 0.395 176.319 176.300 -0.628 0.000 1.348 190 D CA 0.102 53.445 54.000 -1.096 0.000 0.897 190 D CB 0.638 40.773 40.800 -1.109 0.000 1.062 190 D HN 0.150 nan 8.370 nan 0.000 0.494 191 L N -0.453 120.529 121.223 -0.402 0.000 3.058 191 L HA 0.310 4.650 4.340 0.000 0.000 0.179 191 L C 0.046 176.785 176.870 -0.219 0.000 1.400 191 L CA 0.550 55.252 54.840 -0.231 0.000 1.241 191 L CB -0.348 41.611 42.059 -0.167 0.000 1.515 191 L HN -0.049 nan 8.230 nan 0.000 0.724 192 Y N -2.094 118.171 120.300 -0.058 0.000 2.356 192 Y HA 0.138 4.688 4.550 0.000 0.000 0.341 192 Y C -0.616 175.240 175.900 -0.073 0.000 1.343 192 Y CA -0.138 57.982 58.100 0.034 0.000 1.570 192 Y CB 0.000 38.509 38.460 0.082 0.000 1.558 192 Y HN 0.156 nan 8.280 nan 0.000 0.557 193 W N 2.581 124.114 121.300 0.388 0.000 1.738 193 W HA 0.275 4.935 4.660 0.000 0.000 0.399 193 W C -0.509 176.108 176.519 0.163 0.000 0.744 193 W CA -0.457 57.075 57.345 0.313 0.000 1.695 193 W CB -0.217 29.509 29.460 0.445 0.000 1.820 193 W HN 0.230 nan 8.180 nan 0.000 0.262 194 Q N 3.141 123.050 119.800 0.181 0.000 2.290 194 Q HA 0.633 4.974 4.340 0.000 0.000 0.259 194 Q C -0.199 175.829 176.000 0.047 0.000 0.941 194 Q CA -0.684 55.164 55.803 0.075 0.000 0.912 194 Q CB 1.880 30.637 28.738 0.030 0.000 1.244 194 Q HN 0.543 nan 8.270 nan 0.000 0.441 195 I N -1.255 119.311 120.570 -0.007 0.000 2.785 195 I HA 0.553 4.724 4.170 0.000 0.000 0.302 195 I C -0.943 175.141 176.117 -0.055 0.000 1.069 195 I CA -0.994 60.297 61.300 -0.015 0.000 1.045 195 I CB 2.656 40.639 38.000 -0.028 0.000 1.236 195 I HN 0.391 nan 8.210 nan 0.000 0.429 196 T N 6.318 120.855 114.554 -0.028 0.000 2.733 196 T HA 0.671 5.021 4.350 0.000 0.000 0.294 196 T C -0.205 174.473 174.700 -0.037 0.000 0.956 196 T CA -0.266 61.811 62.100 -0.037 0.000 0.987 196 T CB 0.546 69.409 68.868 -0.009 0.000 0.920 196 T HN 0.369 nan 8.240 nan 0.000 0.470 197 L N 2.173 123.354 121.223 -0.070 0.000 2.376 197 L HA 0.553 4.893 4.340 0.000 0.000 0.258 197 L C -0.718 176.105 176.870 -0.078 0.000 1.013 197 L CA -1.330 53.490 54.840 -0.033 0.000 0.822 197 L CB 2.123 44.182 42.059 0.001 0.000 1.388 197 L HN 0.375 nan 8.230 nan 0.000 0.413 198 D N 1.541 121.903 120.400 -0.063 0.000 2.317 198 D HA 0.494 5.134 4.640 0.000 0.000 0.252 198 D C -0.324 175.672 176.300 -0.508 0.000 1.174 198 D CA 0.284 54.155 54.000 -0.215 0.000 0.866 198 D CB 1.654 42.412 40.800 -0.070 0.000 1.127 198 D HN 0.575 nan 8.370 nan 0.000 0.467 199 A N 3.417 125.861 122.820 -0.626 0.000 2.304 199 A HA 0.668 4.988 4.320 0.000 0.000 0.323 199 A C -1.045 176.149 177.584 -0.650 0.000 1.195 199 A CA -0.624 50.981 52.037 -0.721 0.000 0.826 199 A CB 0.418 18.827 19.000 -0.985 0.000 1.184 199 A HN 0.710 nan 8.150 nan 0.000 0.496 200 H N 0.246 119.265 119.070 -0.086 0.000 2.930 200 H HA 0.559 5.115 4.556 0.000 0.000 0.371 200 H C 0.136 175.477 175.328 0.022 0.000 1.169 200 H CA -0.805 55.270 56.048 0.046 0.000 1.157 200 H CB 1.105 30.866 29.762 -0.003 0.000 1.789 200 H HN 0.139 nan 8.280 nan 0.000 0.547 201 V N 0.324 120.342 119.914 0.173 0.000 2.743 201 V HA 0.449 4.569 4.120 0.000 0.000 0.237 201 V C 1.238 177.324 176.094 -0.014 0.000 1.113 201 V CA 1.494 63.795 62.300 0.002 0.000 1.141 201 V CB 0.310 32.097 31.823 -0.060 0.000 0.873 201 V HN 0.986 nan 8.190 nan 0.000 0.486 202 G N -0.924 107.870 108.800 -0.011 0.000 3.554 202 G HA2 0.016 3.976 3.960 0.000 0.000 0.168 202 G HA3 0.016 3.976 3.960 0.000 0.000 0.168 202 G C 0.687 175.576 174.900 -0.017 0.000 1.271 202 G CA 0.555 45.641 45.100 -0.024 0.000 1.339 202 G HN 0.171 nan 8.290 nan 0.000 0.731 203 N N -0.120 118.555 118.700 -0.042 0.000 2.331 203 N HA 0.036 4.776 4.740 0.000 0.000 0.180 203 N C 0.379 175.860 175.510 -0.050 0.000 1.019 203 N CA 0.086 53.112 53.050 -0.040 0.000 0.881 203 N CB -0.074 38.382 38.487 -0.051 0.000 0.972 203 N HN 0.342 nan 8.380 nan 0.000 0.435 204 I N 1.591 122.100 120.570 -0.102 0.000 2.533 204 I HA 0.029 4.199 4.170 0.000 0.000 0.284 204 I C -0.392 175.704 176.117 -0.034 0.000 1.109 204 I CA 0.021 61.209 61.300 -0.187 0.000 1.412 204 I CB 1.227 38.936 38.000 -0.485 0.000 1.396 204 I HN 0.022 nan 8.210 nan 0.000 0.543 205 S N 7.026 122.744 115.700 0.030 0.000 2.547 205 S HA 0.596 5.066 4.470 0.000 0.000 0.281 205 S C -0.865 173.844 174.600 0.182 0.000 1.118 205 S CA -0.521 57.763 58.200 0.141 0.000 0.947 205 S CB 2.284 65.561 63.200 0.127 0.000 1.053 205 S HN 0.450 nan 8.310 nan 0.000 0.482 206 L N 2.925 124.261 121.223 0.188 0.000 2.481 206 L HA 0.473 4.814 4.340 0.000 0.000 0.255 206 L C -0.258 176.608 176.870 -0.008 0.000 1.192 206 L CA -0.151 54.789 54.840 0.166 0.000 0.924 206 L CB 0.410 42.683 42.059 0.357 0.000 1.179 206 L HN 0.678 nan 8.230 nan 0.000 0.491 207 E N 2.925 123.123 120.200 -0.004 0.000 2.438 207 E HA 0.060 4.411 4.350 0.000 0.000 0.261 207 E C -0.140 176.443 176.600 -0.028 0.000 1.103 207 E CA -0.012 56.369 56.400 -0.031 0.000 0.959 207 E CB 0.334 30.041 29.700 0.011 0.000 0.958 207 E HN 0.321 nan 8.360 nan 0.000 0.447 208 K N -0.575 119.803 120.400 -0.036 0.000 3.356 208 K HA -0.237 4.083 4.320 0.000 0.000 0.270 208 K C -0.652 175.928 176.600 -0.034 0.000 0.901 208 K CA 0.206 56.478 56.287 -0.026 0.000 0.688 208 K CB -1.547 30.952 32.500 -0.002 0.000 1.460 208 K HN 0.497 nan 8.250 nan 0.000 0.458 209 A N 1.637 124.409 122.820 -0.080 0.000 2.363 209 A HA 0.253 4.573 4.320 0.000 0.000 0.270 209 A C 0.275 177.806 177.584 -0.089 0.000 1.121 209 A CA -0.487 51.504 52.037 -0.077 0.000 0.800 209 A CB 0.525 19.420 19.000 -0.175 0.000 1.052 209 A HN 0.448 nan 8.150 nan 0.000 0.493 210 N N 1.234 119.898 118.700 -0.061 0.000 2.431 210 N HA 0.215 4.955 4.740 0.000 0.000 0.265 210 N C -1.032 174.386 175.510 -0.153 0.000 1.184 210 N CA 0.129 53.122 53.050 -0.094 0.000 0.943 210 N CB 0.041 38.469 38.487 -0.100 0.000 1.080 210 N HN 0.495 nan 8.380 nan 0.000 0.477 211 C N 4.990 124.178 119.300 -0.186 0.000 2.322 211 C HA 0.511 4.971 4.460 0.000 0.000 0.324 211 C C 0.257 175.104 174.990 -0.239 0.000 1.284 211 C CA -0.924 57.931 59.018 -0.271 0.000 1.606 211 C CB -0.458 27.036 27.740 -0.410 0.000 2.251 211 C HN 0.636 nan 8.230 nan 0.000 0.502 212 I N 3.775 124.186 120.570 -0.265 0.000 2.354 212 I HA 0.247 4.417 4.170 0.000 0.000 0.286 212 I C -0.304 175.739 176.117 -0.122 0.000 1.007 212 I CA -0.344 60.859 61.300 -0.163 0.000 1.167 212 I CB 1.224 39.068 38.000 -0.261 0.000 1.320 212 I HN 0.318 nan 8.210 nan 0.000 0.458 213 V N 5.028 124.953 119.914 0.020 0.000 2.387 213 V HA 0.121 4.241 4.120 0.000 0.000 0.260 213 V C -0.128 176.095 176.094 0.215 0.000 1.054 213 V CA 0.065 62.414 62.300 0.082 0.000 0.967 213 V CB 0.502 32.446 31.823 0.202 0.000 1.036 213 V HN 0.623 nan 8.190 nan 0.000 0.481 214 D N 3.390 123.855 120.400 0.109 0.000 2.462 214 D HA 0.229 4.869 4.640 0.000 0.000 0.245 214 D C 1.176 177.511 176.300 0.059 0.000 1.122 214 D CA -0.134 53.933 54.000 0.111 0.000 0.864 214 D CB 1.968 42.808 40.800 0.066 0.000 1.098 214 D HN 0.486 nan 8.370 nan 0.000 0.541 215 S N 1.480 117.194 115.700 0.023 0.000 2.474 215 S HA -0.036 4.434 4.470 0.000 0.000 0.235 215 S C 1.753 176.281 174.600 -0.121 0.000 0.997 215 S CA 0.707 58.868 58.200 -0.064 0.000 0.949 215 S CB 0.035 63.069 63.200 -0.276 0.000 0.766 215 S HN 0.414 nan 8.310 nan 0.000 0.517 216 G N 0.331 109.079 108.800 -0.086 0.000 3.042 216 G HA2 0.275 4.235 3.960 0.000 0.000 0.212 216 G HA3 0.275 4.235 3.960 0.000 0.000 0.212 216 G C 0.096 174.943 174.900 -0.087 0.000 1.166 216 G CA -0.040 44.976 45.100 -0.139 0.000 0.767 216 G HN 0.479 nan 8.290 nan 0.000 0.546 217 T N 0.429 114.963 114.554 -0.035 0.000 2.771 217 T HA 0.344 4.694 4.350 0.000 0.000 0.281 217 T C 1.427 176.130 174.700 0.005 0.000 0.982 217 T CA -0.001 62.099 62.100 -0.000 0.000 0.978 217 T CB 1.710 70.589 68.868 0.019 0.000 0.930 217 T HN 0.160 nan 8.240 nan 0.000 0.447 218 S N 1.474 117.183 115.700 0.015 0.000 2.522 218 S HA 0.377 4.847 4.470 0.000 0.000 0.227 218 S C 0.876 175.512 174.600 0.060 0.000 0.986 218 S CA -0.116 58.102 58.200 0.029 0.000 0.929 218 S CB 0.089 63.306 63.200 0.028 0.000 0.769 218 S HN 0.816 nan 8.310 nan 0.000 0.529 219 A N 0.833 123.690 122.820 0.062 0.000 2.443 219 A HA 0.766 5.086 4.320 0.000 0.000 0.278 219 A C -0.853 176.757 177.584 0.044 0.000 1.252 219 A CA -0.836 51.248 52.037 0.079 0.000 0.816 219 A CB 0.670 19.722 19.000 0.087 0.000 1.369 219 A HN 0.240 nan 8.150 nan 0.000 0.446 220 I N 1.828 122.411 120.570 0.022 0.000 2.306 220 I HA 0.284 4.454 4.170 0.000 0.000 0.288 220 I C 0.132 176.183 176.117 -0.110 0.000 1.036 220 I CA 0.197 61.441 61.300 -0.094 0.000 1.221 220 I CB 0.258 38.119 38.000 -0.233 0.000 1.385 220 I HN 0.495 nan 8.210 nan 0.000 0.472 221 T N 5.882 120.354 114.554 -0.135 0.000 2.832 221 T HA 0.483 4.833 4.350 0.000 0.000 0.296 221 T C -0.122 174.368 174.700 -0.350 0.000 0.968 221 T CA -0.114 61.898 62.100 -0.146 0.000 1.107 221 T CB 1.607 70.422 68.868 -0.089 0.000 0.916 221 T HN 0.363 nan 8.240 nan 0.000 0.517 222 V N 5.819 125.518 119.914 -0.358 0.000 3.049 222 V HA 0.528 4.648 4.120 0.000 0.000 0.309 222 V C -2.427 173.430 176.094 -0.396 0.000 1.148 222 V CA -2.582 59.292 62.300 -0.709 0.000 0.990 222 V CB 2.802 34.215 31.823 -0.683 0.000 1.039 222 V HN 0.654 nan 8.190 nan 0.000 0.430 223 P HA 0.065 nan 4.420 nan 0.000 0.263 223 P C 0.887 178.199 177.300 0.020 0.000 1.195 223 P CA 0.440 63.478 63.100 -0.104 0.000 0.762 223 P CB 0.643 32.325 31.700 -0.029 0.000 0.799 224 T N 2.922 117.499 114.554 0.038 0.000 2.680 224 T HA -0.258 4.092 4.350 0.000 0.000 0.268 224 T C 1.206 175.949 174.700 0.072 0.000 1.033 224 T CA 2.591 64.724 62.100 0.055 0.000 1.152 224 T CB -0.844 68.050 68.868 0.044 0.000 0.859 224 T HN 0.635 nan 8.240 nan 0.000 0.452 225 D N 0.068 120.518 120.400 0.084 0.000 2.183 225 D HA -0.066 4.575 4.640 0.000 0.000 0.203 225 D C 1.804 178.161 176.300 0.095 0.000 0.969 225 D CA 0.467 54.511 54.000 0.073 0.000 0.842 225 D CB -0.655 40.185 40.800 0.067 0.000 0.957 225 D HN 0.418 nan 8.370 nan 0.000 0.484 226 F N 0.803 120.752 119.950 -0.003 0.000 2.146 226 F HA 0.033 4.560 4.527 0.000 0.000 0.298 226 F C 1.911 177.703 175.800 -0.014 0.000 1.096 226 F CA 0.653 58.660 58.000 0.012 0.000 1.275 226 F CB -0.246 38.771 39.000 0.030 0.000 1.008 226 F HN 0.040 nan 8.300 nan 0.000 0.480 227 L N 0.710 122.094 121.223 0.269 0.000 2.201 227 L HA -0.149 4.191 4.340 0.000 0.000 0.212 227 L C 1.962 178.834 176.870 0.002 0.000 1.105 227 L CA 1.683 56.607 54.840 0.141 0.000 0.775 227 L CB -1.142 40.970 42.059 0.088 0.000 0.913 227 L HN 0.105 nan 8.230 nan 0.000 0.440 228 N N -0.171 118.529 118.700 0.000 0.000 2.216 228 N HA -0.148 4.592 4.740 0.000 0.000 0.183 228 N C 1.703 177.166 175.510 -0.078 0.000 1.017 228 N CA 1.161 54.188 53.050 -0.038 0.000 0.861 228 N CB 0.008 38.489 38.487 -0.011 0.000 0.986 228 N HN 0.465 nan 8.380 nan 0.000 0.428 229 K N 0.675 121.006 120.400 -0.114 0.000 2.057 229 K HA 0.003 4.323 4.320 0.000 0.000 0.207 229 K C 2.175 178.672 176.600 -0.172 0.000 1.049 229 K CA 0.949 57.141 56.287 -0.158 0.000 0.931 229 K CB -0.080 32.275 32.500 -0.242 0.000 0.714 229 K HN 0.130 nan 8.250 nan 0.000 0.440 230 M N 0.758 120.240 119.600 -0.196 0.000 2.080 230 M HA -0.204 4.276 4.480 0.000 0.000 0.260 230 M C 2.097 178.317 176.300 -0.133 0.000 1.068 230 M CA 1.618 56.821 55.300 -0.163 0.000 1.109 230 M CB -0.374 32.162 32.600 -0.106 0.000 1.342 230 M HN 0.135 nan 8.290 nan 0.000 0.405 231 L N -0.174 120.965 121.223 -0.140 0.000 2.261 231 L HA -0.238 4.102 4.340 0.000 0.000 0.216 231 L C 2.620 179.428 176.870 -0.104 0.000 1.114 231 L CA 0.940 55.685 54.840 -0.158 0.000 0.777 231 L CB -0.659 41.280 42.059 -0.200 0.000 0.910 231 L HN 0.412 nan 8.230 nan 0.000 0.440 232 Q N 0.128 119.874 119.800 -0.090 0.000 2.170 232 Q HA -0.114 4.226 4.340 0.000 0.000 0.203 232 Q C 0.650 176.614 176.000 -0.059 0.000 0.976 232 Q CA 0.972 56.735 55.803 -0.066 0.000 0.858 232 Q CB -0.169 28.528 28.738 -0.067 0.000 0.907 232 Q HN 0.637 nan 8.270 nan 0.000 0.433 233 N N 0.160 118.819 118.700 -0.069 0.000 2.380 233 N HA 0.185 4.925 4.740 0.000 0.000 0.255 233 N C -0.698 174.783 175.510 -0.049 0.000 1.158 233 N CA 0.030 53.047 53.050 -0.055 0.000 0.878 233 N CB 0.789 39.239 38.487 -0.061 0.000 1.138 233 N HN 0.047 nan 8.380 nan 0.000 0.509 234 L N 0.495 121.688 121.223 -0.050 0.000 2.393 234 L HA 0.417 4.758 4.340 0.000 0.000 0.260 234 L C -1.196 175.660 176.870 -0.023 0.000 1.002 234 L CA -0.520 54.296 54.840 -0.040 0.000 0.818 234 L CB 2.370 44.391 42.059 -0.065 0.000 1.369 234 L HN -0.045 nan 8.230 nan 0.000 0.412 235 D N 3.677 124.074 120.400 -0.004 0.000 2.477 235 D HA 0.467 5.107 4.640 0.000 0.000 0.239 235 D C -0.824 175.496 176.300 0.033 0.000 1.102 235 D CA 0.111 54.119 54.000 0.013 0.000 0.901 235 D CB 1.636 42.444 40.800 0.013 0.000 1.026 235 D HN 0.320 nan 8.370 nan 0.000 0.515 236 V N -1.202 118.744 119.914 0.054 0.000 2.925 236 V HA 0.566 4.686 4.120 0.000 0.000 0.311 236 V C -0.480 175.715 176.094 0.169 0.000 1.104 236 V CA -1.129 61.237 62.300 0.110 0.000 0.954 236 V CB 1.825 33.721 31.823 0.122 0.000 1.022 236 V HN 0.059 nan 8.190 nan 0.000 0.427 237 I N 3.139 123.807 120.570 0.163 0.000 2.396 237 I HA 0.478 4.648 4.170 0.000 0.000 0.289 237 I C 0.310 176.523 176.117 0.159 0.000 1.056 237 I CA -0.004 61.378 61.300 0.137 0.000 1.365 237 I CB 0.814 38.866 38.000 0.087 0.000 1.407 237 I HN 0.728 nan 8.210 nan 0.000 0.509 238 K N 6.257 126.722 120.400 0.109 0.000 2.258 238 K HA 0.362 4.682 4.320 0.000 0.000 0.284 238 K C -0.943 175.607 176.600 -0.083 0.000 1.051 238 K CA -0.314 55.936 56.287 -0.061 0.000 0.923 238 K CB 0.697 33.190 32.500 -0.012 0.000 1.046 238 K HN 0.385 nan 8.250 nan 0.000 0.474 239 V N 8.176 128.003 119.914 -0.145 0.000 2.479 239 V HA 0.171 4.291 4.120 0.000 0.000 0.281 239 V C -1.997 174.074 176.094 -0.039 0.000 1.031 239 V CA -1.682 60.596 62.300 -0.037 0.000 1.038 239 V CB 0.557 32.401 31.823 0.034 0.000 0.981 239 V HN 0.815 nan 8.190 nan 0.000 0.478 240 P HA 0.004 nan 4.420 nan 0.000 0.256 240 P C 0.261 177.687 177.300 0.209 0.000 1.173 240 P CA 0.477 63.648 63.100 0.119 0.000 0.768 240 P CB -0.183 31.599 31.700 0.137 0.000 0.758 241 F N 0.039 119.942 119.950 -0.078 0.000 3.021 241 F HA -0.249 4.278 4.527 0.000 0.000 0.294 241 F C 0.277 175.990 175.800 -0.145 0.000 0.761 241 F CA 0.796 58.742 58.000 -0.089 0.000 1.102 241 F CB -1.602 37.364 39.000 -0.057 0.000 1.380 241 F HN 0.278 nan 8.300 nan 0.000 0.387 242 L N 1.748 122.905 121.223 -0.111 0.000 2.346 242 L HA 0.412 4.752 4.340 0.000 0.000 0.274 242 L C -1.588 174.963 176.870 -0.532 0.000 1.007 242 L CA -1.733 52.908 54.840 -0.331 0.000 0.818 242 L CB 1.798 43.724 42.059 -0.221 0.000 1.284 242 L HN -0.374 nan 8.230 nan 0.000 0.424 243 P HA 0.081 nan 4.420 nan 0.000 0.258 243 P C -0.733 176.283 177.300 -0.473 0.000 1.559 243 P CA 0.218 63.006 63.100 -0.521 0.000 0.855 243 P CB -0.286 31.202 31.700 -0.353 0.000 1.594 244 F N 0.013 119.786 119.950 -0.294 0.000 2.541 244 F HA 0.529 5.057 4.527 0.000 0.000 0.331 244 F C 0.470 175.904 175.800 -0.611 0.000 1.057 244 F CA -1.380 56.476 58.000 -0.239 0.000 0.975 244 F CB 0.715 39.670 39.000 -0.076 0.000 1.246 244 F HN -0.162 nan 8.300 nan 0.000 0.484 245 Y N -0.481 119.978 120.300 0.265 0.000 2.524 245 Y HA 0.659 5.209 4.550 0.000 0.000 0.347 245 Y C -0.692 175.278 175.900 0.117 0.000 1.005 245 Y CA -1.244 56.948 58.100 0.153 0.000 1.025 245 Y CB 1.865 40.396 38.460 0.119 0.000 1.275 245 Y HN 0.255 nan 8.280 nan 0.000 0.460 246 V N 2.114 122.157 119.914 0.216 0.000 2.581 246 V HA 0.801 4.921 4.120 0.000 0.000 0.303 246 V C -0.417 175.749 176.094 0.120 0.000 1.041 246 V CA -0.349 62.028 62.300 0.129 0.000 0.907 246 V CB 1.986 33.859 31.823 0.083 0.000 0.994 246 V HN 0.941 nan 8.190 nan 0.000 0.442 247 T N 3.864 118.462 114.554 0.074 0.000 2.840 247 T HA 0.441 4.791 4.350 0.000 0.000 0.317 247 T C -1.270 173.435 174.700 0.007 0.000 1.401 247 T CA -0.640 61.491 62.100 0.051 0.000 1.028 247 T CB 1.655 70.561 68.868 0.064 0.000 1.317 247 T HN 0.254 nan 8.240 nan 0.000 0.495 248 L N 1.838 123.062 121.223 0.002 0.000 2.367 248 L HA 0.261 4.601 4.340 0.000 0.000 0.275 248 L C 1.640 178.485 176.870 -0.042 0.000 1.129 248 L CA -0.051 54.777 54.840 -0.019 0.000 0.839 248 L CB 0.093 42.148 42.059 -0.006 0.000 1.133 248 L HN 0.995 nan 8.230 nan 0.000 0.453 249 C N 1.614 120.861 119.300 -0.089 0.000 2.403 249 C HA -0.127 4.333 4.460 0.000 0.000 0.279 249 C C 2.072 177.018 174.990 -0.073 0.000 1.269 249 C CA 0.891 59.829 59.018 -0.133 0.000 1.774 249 C CB -1.178 26.426 27.740 -0.228 0.000 1.993 249 C HN 0.992 nan 8.230 nan 0.000 0.496 250 N N 1.242 119.917 118.700 -0.041 0.000 2.398 250 N HA -0.066 4.674 4.740 0.000 0.000 0.188 250 N C 0.059 175.559 175.510 -0.015 0.000 1.122 250 N CA 0.236 53.271 53.050 -0.024 0.000 0.866 250 N CB -0.948 37.531 38.487 -0.013 0.000 0.970 250 N HN 0.463 nan 8.380 nan 0.000 0.462 251 N N 1.377 120.070 118.700 -0.012 0.000 2.301 251 N HA -0.041 4.699 4.740 0.000 0.000 0.267 251 N C 0.292 175.803 175.510 0.002 0.000 1.304 251 N CA 0.259 53.309 53.050 0.000 0.000 0.851 251 N CB 0.776 39.269 38.487 0.010 0.000 1.070 251 N HN 0.105 nan 8.380 nan 0.000 0.483 252 S N 4.039 119.740 115.700 0.002 0.000 2.348 252 S HA -0.077 4.393 4.470 0.000 0.000 0.221 252 S C 1.370 175.974 174.600 0.008 0.000 1.033 252 S CA 0.860 59.062 58.200 0.003 0.000 1.010 252 S CB 0.021 63.222 63.200 0.002 0.000 0.891 252 S HN 0.601 nan 8.310 nan 0.000 0.442 253 K N 1.525 121.928 120.400 0.006 0.000 2.520 253 K HA 0.060 4.380 4.320 0.000 0.000 0.197 253 K C 0.355 176.963 176.600 0.012 0.000 1.043 253 K CA 0.187 56.476 56.287 0.003 0.000 0.944 253 K CB -1.002 31.496 32.500 -0.004 0.000 0.770 253 K HN 0.425 nan 8.250 nan 0.000 0.480 254 L N 4.112 125.354 121.223 0.032 0.000 2.513 254 L HA 0.018 4.358 4.340 0.000 0.000 0.272 254 L C -1.660 175.261 176.870 0.085 0.000 1.187 254 L CA -1.284 53.602 54.840 0.077 0.000 0.895 254 L CB -0.081 42.038 42.059 0.099 0.000 1.147 254 L HN -0.031 nan 8.230 nan 0.000 0.483 255 P HA 0.065 nan 4.420 nan 0.000 0.272 255 P C -0.649 176.692 177.300 0.069 0.000 1.223 255 P CA -0.275 62.816 63.100 -0.016 0.000 0.784 255 P CB 0.895 32.486 31.700 -0.181 0.000 0.923 256 T N 2.755 117.324 114.554 0.024 0.000 2.779 256 T HA 0.414 4.764 4.350 0.000 0.000 0.280 256 T C -0.060 174.669 174.700 0.048 0.000 0.987 256 T CA -0.102 62.090 62.100 0.154 0.000 0.966 256 T CB 0.004 68.964 68.868 0.153 0.000 0.933 256 T HN 0.113 nan 8.240 nan 0.000 0.442 257 F N 2.247 122.320 119.950 0.204 0.000 2.418 257 F HA 0.318 4.845 4.527 0.000 0.000 0.341 257 F C 1.270 177.017 175.800 -0.090 0.000 1.120 257 F CA -0.222 57.771 58.000 -0.012 0.000 1.232 257 F CB 0.722 39.698 39.000 -0.040 0.000 1.175 257 F HN 0.448 nan 8.300 nan 0.000 0.569 258 E N 2.872 123.013 120.200 -0.098 0.000 2.244 258 E HA 0.337 4.687 4.350 0.000 0.000 0.260 258 E C -1.606 174.921 176.600 -0.122 0.000 0.884 258 E CA -0.574 55.838 56.400 0.022 0.000 0.777 258 E CB 1.575 31.361 29.700 0.144 0.000 1.197 258 E HN 0.275 nan 8.360 nan 0.000 0.416 259 F N 1.446 121.556 119.950 0.267 0.000 2.493 259 F HA 0.421 4.948 4.527 0.000 0.000 0.329 259 F C 0.431 176.308 175.800 0.129 0.000 1.126 259 F CA -0.629 57.446 58.000 0.124 0.000 0.937 259 F CB 2.089 41.149 39.000 0.101 0.000 1.146 259 F HN 0.203 nan 8.300 nan 0.000 0.442 260 T N -0.941 113.773 114.554 0.266 0.000 2.903 260 T HA 0.861 5.211 4.350 0.000 0.000 0.299 260 T C -0.507 174.240 174.700 0.078 0.000 1.093 260 T CA -0.741 61.426 62.100 0.111 0.000 1.002 260 T CB 1.874 70.826 68.868 0.141 0.000 1.127 260 T HN 0.651 nan 8.240 nan 0.000 0.488 261 S N 0.728 116.438 115.700 0.016 0.000 2.806 261 S HA 0.506 4.976 4.470 0.000 0.000 0.306 261 S C 0.577 175.182 174.600 0.009 0.000 1.167 261 S CA -1.019 57.200 58.200 0.033 0.000 0.847 261 S CB 1.353 64.593 63.200 0.065 0.000 1.216 261 S HN 0.742 nan 8.310 nan 0.000 0.532 262 E N 0.550 120.762 120.200 0.019 0.000 2.208 262 E HA -0.083 4.267 4.350 0.000 0.000 0.193 262 E C 1.021 177.626 176.600 0.008 0.000 0.988 262 E CA 1.174 57.581 56.400 0.012 0.000 0.828 262 E CB -0.387 29.323 29.700 0.018 0.000 0.763 262 E HN 0.622 nan 8.360 nan 0.000 0.478 263 N N -0.259 118.452 118.700 0.018 0.000 2.395 263 N HA 0.053 4.793 4.740 0.000 0.000 0.175 263 N C 0.400 175.902 175.510 -0.014 0.000 1.029 263 N CA 0.863 53.929 53.050 0.027 0.000 0.897 263 N CB 0.789 39.319 38.487 0.072 0.000 0.991 263 N HN 0.083 nan 8.380 nan 0.000 0.441 264 G N -0.717 108.024 108.800 -0.099 0.000 2.559 264 G HA2 0.425 4.385 3.960 0.000 0.000 0.291 264 G HA3 0.425 4.385 3.960 0.000 0.000 0.291 264 G C -1.923 172.643 174.900 -0.558 0.000 1.424 264 G CA -0.745 44.185 45.100 -0.283 0.000 0.786 264 G HN -0.022 nan 8.290 nan 0.000 0.485 265 K N -0.131 119.882 120.400 -0.644 0.000 2.345 265 K HA 0.682 5.002 4.320 0.000 0.000 0.255 265 K C -1.722 174.515 176.600 -0.605 0.000 0.934 265 K CA -0.787 55.187 56.287 -0.522 0.000 0.801 265 K CB 1.525 33.918 32.500 -0.177 0.000 1.137 265 K HN 0.471 nan 8.250 nan 0.000 0.424 266 Y N 0.888 121.283 120.300 0.158 0.000 2.391 266 Y HA 0.321 4.871 4.550 0.000 0.000 0.341 266 Y C -0.022 176.112 175.900 0.391 0.000 0.965 266 Y CA -0.954 57.261 58.100 0.193 0.000 1.067 266 Y CB 2.178 40.661 38.460 0.039 0.000 1.199 266 Y HN 0.561 nan 8.280 nan 0.000 0.450 267 T N 0.517 115.438 114.554 0.613 0.000 2.863 267 T HA 0.710 5.060 4.350 0.000 0.000 0.285 267 T C -1.423 173.638 174.700 0.602 0.000 1.009 267 T CA -0.775 61.630 62.100 0.509 0.000 0.989 267 T CB 1.828 70.898 68.868 0.336 0.000 1.004 267 T HN 0.454 nan 8.240 nan 0.000 0.455 268 L N 2.400 124.005 121.223 0.635 0.000 2.388 268 L HA 0.559 4.899 4.340 0.000 0.000 0.267 268 L C -0.636 176.674 176.870 0.734 0.000 0.995 268 L CA -0.428 54.825 54.840 0.688 0.000 0.864 268 L CB 1.045 43.599 42.059 0.826 0.000 1.216 268 L HN 0.716 nan 8.230 nan 0.000 0.430 269 E N 4.893 125.451 120.200 0.596 0.000 2.374 269 E HA 0.284 4.634 4.350 0.000 0.000 0.260 269 E C -1.787 174.882 176.600 0.116 0.000 1.101 269 E CA -1.605 55.027 56.400 0.386 0.000 0.907 269 E CB 0.176 30.031 29.700 0.258 0.000 1.014 269 E HN 0.332 nan 8.360 nan 0.000 0.427 270 P HA -0.280 nan 4.420 nan 0.000 0.216 270 P C 0.917 177.837 177.300 -0.634 0.000 1.154 270 P CA 1.840 64.431 63.100 -0.849 0.000 0.865 270 P CB 0.087 31.603 31.700 -0.305 0.000 0.789 271 E N -1.553 118.442 120.200 -0.341 0.000 2.171 271 E HA -0.261 4.089 4.350 0.000 0.000 0.197 271 E C 1.347 177.745 176.600 -0.336 0.000 0.997 271 E CA 1.393 57.596 56.400 -0.328 0.000 0.810 271 E CB -1.120 28.332 29.700 -0.414 0.000 0.738 271 E HN 0.299 nan 8.360 nan 0.000 0.467 272 Y N 0.069 120.314 120.300 -0.091 0.000 2.269 272 Y HA -0.061 4.489 4.550 0.000 0.000 0.294 272 Y C 2.222 178.175 175.900 0.088 0.000 1.120 272 Y CA 1.204 59.314 58.100 0.017 0.000 1.159 272 Y CB -0.498 38.017 38.460 0.092 0.000 1.024 272 Y HN 0.281 nan 8.280 nan 0.000 0.532 273 Y N -1.332 119.157 120.300 0.314 0.000 2.397 273 Y HA 0.269 4.819 4.550 0.000 0.000 0.292 273 Y C 0.583 176.586 175.900 0.172 0.000 1.115 273 Y CA -0.843 57.406 58.100 0.247 0.000 1.208 273 Y CB -1.096 37.548 38.460 0.306 0.000 1.046 273 Y HN -0.201 nan 8.280 nan 0.000 0.552 274 L N 2.777 124.014 121.223 0.023 0.000 2.529 274 L HA -0.061 4.279 4.340 0.000 0.000 0.287 274 L C 0.410 177.329 176.870 0.081 0.000 1.241 274 L CA 0.642 55.521 54.840 0.064 0.000 0.857 274 L CB 0.332 42.311 42.059 -0.133 0.000 1.113 274 L HN 0.380 nan 8.230 nan 0.000 0.504 275 Q N 2.371 122.206 119.800 0.057 0.000 2.394 275 Q HA 0.206 4.546 4.340 0.000 0.000 0.259 275 Q C -0.909 175.086 176.000 -0.008 0.000 1.021 275 Q CA -0.855 54.974 55.803 0.044 0.000 0.805 275 Q CB 0.682 29.433 28.738 0.022 0.000 1.226 275 Q HN 0.505 nan 8.270 nan 0.000 0.476 276 H N 3.177 122.219 119.070 -0.047 0.000 2.928 276 H HA 0.024 4.580 4.556 0.000 0.000 0.338 276 H C 0.003 175.297 175.328 -0.057 0.000 1.047 276 H CA 0.567 56.586 56.048 -0.050 0.000 1.435 276 H CB 0.660 30.386 29.762 -0.060 0.000 1.428 276 H HN 0.555 nan 8.280 nan 0.000 0.590 277 I N 3.519 124.101 120.570 0.020 0.000 2.979 277 I HA 0.023 4.193 4.170 0.000 0.000 0.337 277 I C 1.252 177.378 176.117 0.015 0.000 1.453 277 I CA 0.022 61.324 61.300 0.003 0.000 0.891 277 I CB 0.314 38.304 38.000 -0.016 0.000 1.887 277 I HN 0.671 nan 8.210 nan 0.000 0.546 278 E N 2.219 122.444 120.200 0.041 0.000 2.114 278 E HA -0.238 4.112 4.350 0.000 0.000 0.199 278 E C 1.457 178.068 176.600 0.018 0.000 1.008 278 E CA 2.035 58.459 56.400 0.039 0.000 0.810 278 E CB 0.177 29.906 29.700 0.047 0.000 0.739 278 E HN 0.513 nan 8.360 nan 0.000 0.456 279 D N -0.842 119.563 120.400 0.008 0.000 2.392 279 D HA -0.091 4.549 4.640 0.000 0.000 0.228 279 D C 1.460 177.764 176.300 0.006 0.000 1.003 279 D CA 0.424 54.427 54.000 0.005 0.000 0.917 279 D CB 0.206 41.006 40.800 -0.000 0.000 0.890 279 D HN 0.196 nan 8.370 nan 0.000 0.532 280 V N -0.261 119.657 119.914 0.007 0.000 2.908 280 V HA 0.337 4.457 4.120 0.000 0.000 0.240 280 V C 1.203 177.303 176.094 0.010 0.000 1.117 280 V CA 0.925 63.230 62.300 0.008 0.000 1.133 280 V CB 0.863 32.690 31.823 0.007 0.000 0.857 280 V HN 0.414 nan 8.190 nan 0.000 0.478 281 G N -0.991 107.814 108.800 0.010 0.000 2.755 281 G HA2 0.486 4.446 3.960 0.000 0.000 0.297 281 G HA3 0.486 4.446 3.960 0.000 0.000 0.297 281 G C -2.627 172.280 174.900 0.013 0.000 1.441 281 G CA -0.598 44.508 45.100 0.010 0.000 0.964 281 G HN -0.045 nan 8.290 nan 0.000 0.540 282 P HA -0.155 nan 4.420 nan 0.000 0.210 282 P C 1.671 178.986 177.300 0.025 0.000 1.151 282 P CA 2.382 65.494 63.100 0.019 0.000 0.949 282 P CB 0.313 32.022 31.700 0.014 0.000 0.786 283 G N -1.651 107.157 108.800 0.013 0.000 3.782 283 G HA2 0.360 4.320 3.960 0.000 0.000 0.288 283 G HA3 0.360 4.320 3.960 0.000 0.000 0.288 283 G C -0.308 174.576 174.900 -0.028 0.000 1.300 283 G CA -0.033 45.071 45.100 0.006 0.000 1.261 283 G HN 0.040 nan 8.290 nan 0.000 0.591 284 L N 0.888 122.094 121.223 -0.028 0.000 2.344 284 L HA 0.806 5.146 4.340 0.000 0.000 0.272 284 L C 0.328 177.134 176.870 -0.106 0.000 1.035 284 L CA -0.651 54.160 54.840 -0.049 0.000 0.807 284 L CB 1.785 43.835 42.059 -0.015 0.000 1.237 284 L HN 0.412 nan 8.230 nan 0.000 0.442 285 C N 0.868 120.103 119.300 -0.108 0.000 3.275 285 C HA 0.623 5.083 4.460 0.000 0.000 0.340 285 C C -0.823 174.144 174.990 -0.038 0.000 1.366 285 C CA -1.297 57.644 59.018 -0.128 0.000 1.227 285 C CB 1.166 28.701 27.740 -0.342 0.000 1.512 285 C HN 0.622 nan 8.230 nan 0.000 0.461 286 M N 1.999 121.594 119.600 -0.009 0.000 2.277 286 M HA 0.306 4.786 4.480 0.000 0.000 0.350 286 M C 0.979 177.353 176.300 0.123 0.000 1.180 286 M CA -0.669 54.663 55.300 0.054 0.000 1.103 286 M CB 1.048 33.654 32.600 0.010 0.000 1.577 286 M HN 0.950 nan 8.290 nan 0.000 0.459 287 L N 3.503 124.847 121.223 0.201 0.000 2.043 287 L HA -0.182 4.158 4.340 0.000 0.000 0.212 287 L C 1.160 178.218 176.870 0.313 0.000 1.075 287 L CA 2.015 57.017 54.840 0.271 0.000 0.752 287 L CB -0.587 41.637 42.059 0.276 0.000 0.891 287 L HN 1.021 nan 8.230 nan 0.000 0.432 288 N N -1.053 117.791 118.700 0.239 0.000 2.741 288 N HA -0.240 4.500 4.740 0.000 0.000 0.250 288 N C -0.386 175.241 175.510 0.195 0.000 1.115 288 N CA 0.464 53.637 53.050 0.205 0.000 0.724 288 N CB -0.871 37.749 38.487 0.220 0.000 1.090 288 N HN 0.417 nan 8.380 nan 0.000 0.558 289 I N 2.436 123.118 120.570 0.187 0.000 2.464 289 I HA 0.304 4.475 4.170 0.000 0.000 0.277 289 I C 0.100 176.313 176.117 0.159 0.000 1.040 289 I CA -0.629 60.742 61.300 0.118 0.000 1.153 289 I CB 0.877 38.923 38.000 0.077 0.000 1.274 289 I HN -0.006 nan 8.210 nan 0.000 0.469 290 I N 4.085 124.740 120.570 0.143 0.000 2.472 290 I HA 0.303 4.473 4.170 0.000 0.000 0.290 290 I C 1.048 177.216 176.117 0.085 0.000 1.016 290 I CA -0.223 61.178 61.300 0.169 0.000 1.348 290 I CB 1.192 39.305 38.000 0.189 0.000 1.417 290 I HN 0.470 nan 8.210 nan 0.000 0.521 291 G N 6.055 114.914 108.800 0.099 0.000 2.320 291 G HA2 0.504 4.464 3.960 0.000 0.000 0.300 291 G HA3 0.504 4.464 3.960 0.000 0.000 0.300 291 G C -1.083 173.849 174.900 0.054 0.000 1.126 291 G CA -0.162 44.969 45.100 0.053 0.000 0.896 291 G HN 0.440 nan 8.290 nan 0.000 0.436 292 L N 2.266 123.515 121.223 0.044 0.000 2.470 292 L HA 0.508 4.848 4.340 0.000 0.000 0.268 292 L C -1.479 175.484 176.870 0.155 0.000 0.964 292 L CA -0.762 54.138 54.840 0.101 0.000 0.839 292 L CB 2.370 44.523 42.059 0.156 0.000 1.276 292 L HN 0.384 nan 8.230 nan 0.000 0.403 293 D N 4.362 124.845 120.400 0.138 0.000 2.217 293 D HA 0.439 5.079 4.640 0.000 0.000 0.243 293 D C -0.962 175.455 176.300 0.195 0.000 1.054 293 D CA 0.177 54.280 54.000 0.172 0.000 0.838 293 D CB 1.630 42.478 40.800 0.080 0.000 1.162 293 D HN 0.188 nan 8.370 nan 0.000 0.472 294 F N 1.508 121.440 119.950 -0.031 0.000 2.523 294 F HA 0.290 4.817 4.527 0.000 0.000 0.329 294 F C -1.033 174.759 175.800 -0.013 0.000 1.061 294 F CA -2.137 55.846 58.000 -0.028 0.000 0.967 294 F CB 0.970 39.940 39.000 -0.051 0.000 1.218 294 F HN 0.119 nan 8.300 nan 0.000 0.480 295 P HA -0.095 nan 4.420 nan 0.000 0.221 295 P C -0.093 177.270 177.300 0.104 0.000 1.145 295 P CA 1.250 64.402 63.100 0.088 0.000 0.795 295 P CB 0.296 32.031 31.700 0.059 0.000 0.775 296 V N 2.701 122.703 119.914 0.146 0.000 2.448 296 V HA 0.264 4.384 4.120 0.000 0.000 0.295 296 V C -2.331 173.813 176.094 0.084 0.000 1.025 296 V CA -2.436 59.919 62.300 0.092 0.000 0.859 296 V CB 1.576 33.430 31.823 0.051 0.000 0.988 296 V HN -0.071 nan 8.190 nan 0.000 0.431 297 P HA 0.076 nan 4.420 nan 0.000 0.257 297 P C -0.194 177.105 177.300 -0.001 0.000 1.189 297 P CA 0.562 63.697 63.100 0.058 0.000 0.780 297 P CB 0.174 31.928 31.700 0.089 0.000 0.772 298 T N 3.799 118.281 114.554 -0.119 0.000 2.908 298 T HA 0.558 4.908 4.350 0.000 0.000 0.290 298 T C -0.697 173.858 174.700 -0.242 0.000 1.034 298 T CA -0.145 61.783 62.100 -0.286 0.000 1.010 298 T CB 0.885 69.248 68.868 -0.842 0.000 1.068 298 T HN 0.056 nan 8.240 nan 0.000 0.481 299 F N 1.675 121.377 119.950 -0.414 0.000 2.445 299 F HA 0.524 5.051 4.527 0.000 0.000 0.348 299 F C -0.122 175.417 175.800 -0.434 0.000 1.125 299 F CA -1.015 56.760 58.000 -0.376 0.000 0.983 299 F CB 0.944 39.749 39.000 -0.324 0.000 1.198 299 F HN 0.351 nan 8.300 nan 0.000 0.436 300 I N 5.719 126.123 120.570 -0.277 0.000 2.301 300 I HA 0.168 4.338 4.170 0.000 0.000 0.292 300 I C -0.413 175.564 176.117 -0.233 0.000 1.046 300 I CA -0.314 60.832 61.300 -0.257 0.000 1.282 300 I CB 0.666 38.553 38.000 -0.188 0.000 1.409 300 I HN 0.371 nan 8.210 nan 0.000 0.484 301 L N 7.356 128.391 121.223 -0.314 0.000 2.334 301 L HA 0.311 4.651 4.340 0.000 0.000 0.286 301 L C 1.065 177.866 176.870 -0.115 0.000 1.108 301 L CA -0.241 54.377 54.840 -0.369 0.000 0.875 301 L CB 0.176 41.709 42.059 -0.877 0.000 1.246 301 L HN 0.668 nan 8.230 nan 0.000 0.439 302 G N 1.122 109.910 108.800 -0.021 0.000 2.531 302 G HA2 0.058 4.019 3.960 0.000 0.000 0.253 302 G HA3 0.058 4.019 3.960 0.000 0.000 0.253 302 G C 0.356 175.325 174.900 0.116 0.000 1.439 302 G CA -0.245 44.882 45.100 0.045 0.000 1.056 302 G HN 0.531 nan 8.290 nan 0.000 0.555 303 D N 0.613 121.071 120.400 0.097 0.000 2.192 303 D HA -0.130 4.510 4.640 0.000 0.000 0.189 303 D C -0.107 176.271 176.300 0.129 0.000 1.007 303 D CA 2.040 56.107 54.000 0.110 0.000 0.859 303 D CB -0.925 39.938 40.800 0.105 0.000 0.936 303 D HN 0.171 nan 8.370 nan 0.000 0.447 304 P HA -0.198 nan 4.420 nan 0.000 0.217 304 P C 1.422 178.856 177.300 0.223 0.000 1.158 304 P CA 1.055 64.293 63.100 0.231 0.000 0.887 304 P CB -0.123 31.757 31.700 0.300 0.000 0.792 305 F N -0.880 119.117 119.950 0.078 0.000 2.163 305 F HA -0.058 4.469 4.527 0.000 0.000 0.297 305 F C 2.101 177.925 175.800 0.040 0.000 1.094 305 F CA 1.435 59.476 58.000 0.068 0.000 1.290 305 F CB -0.569 38.431 39.000 0.000 0.000 1.017 305 F HN -0.234 nan 8.300 nan 0.000 0.483 306 M N -0.432 119.230 119.600 0.104 0.000 2.557 306 M HA -0.050 4.430 4.480 0.000 0.000 0.259 306 M C 1.884 178.114 176.300 -0.117 0.000 1.086 306 M CA 0.952 56.236 55.300 -0.026 0.000 1.096 306 M CB -0.184 32.436 32.600 0.033 0.000 1.424 306 M HN 0.044 nan 8.290 nan 0.000 0.488 307 R N -0.009 120.436 120.500 -0.091 0.000 2.200 307 R HA -0.029 4.311 4.340 0.000 0.000 0.208 307 R C 2.134 178.341 176.300 -0.154 0.000 1.033 307 R CA 0.774 56.821 56.100 -0.089 0.000 1.000 307 R CB 0.061 30.372 30.300 0.018 0.000 0.906 307 R HN 0.327 nan 8.270 nan 0.000 0.462 308 K N -0.280 119.896 120.400 -0.375 0.000 2.168 308 K HA 0.008 4.328 4.320 0.000 0.000 0.201 308 K C -0.366 175.807 176.600 -0.711 0.000 1.049 308 K CA 0.654 56.493 56.287 -0.747 0.000 0.974 308 K CB 0.393 31.979 32.500 -1.523 0.000 0.792 308 K HN -0.063 nan 8.250 nan 0.000 0.463 309 Y N 0.597 120.596 120.300 -0.501 0.000 2.342 309 Y HA 0.215 4.765 4.550 0.000 0.000 0.338 309 Y C -0.394 175.375 175.900 -0.218 0.000 0.965 309 Y CA -1.478 56.367 58.100 -0.423 0.000 1.159 309 Y CB 0.748 38.707 38.460 -0.835 0.000 1.157 309 Y HN -0.038 nan 8.280 nan 0.000 0.486 310 F N 4.435 124.379 119.950 -0.010 0.000 2.578 310 F HA 0.321 4.848 4.527 0.000 0.000 0.376 310 F C 0.351 176.088 175.800 -0.105 0.000 1.085 310 F CA -0.247 57.771 58.000 0.031 0.000 1.260 310 F CB 0.412 39.500 39.000 0.147 0.000 1.095 310 F HN 0.496 nan 8.300 nan 0.000 0.573 311 T N 3.926 117.979 114.554 -0.835 0.000 2.876 311 T HA 0.719 5.069 4.350 0.000 0.000 0.289 311 T C -1.060 172.959 174.700 -1.135 0.000 1.014 311 T CA -0.927 60.644 62.100 -0.882 0.000 0.986 311 T CB 1.392 69.906 68.868 -0.589 0.000 1.021 311 T HN 0.472 nan 8.240 nan 0.000 0.458 312 V N 2.929 122.168 119.914 -1.124 0.000 2.495 312 V HA 0.550 4.671 4.120 0.000 0.000 0.298 312 V C -1.122 174.281 176.094 -1.152 0.000 1.031 312 V CA -0.855 60.908 62.300 -0.896 0.000 0.871 312 V CB 1.059 32.539 31.823 -0.571 0.000 0.988 312 V HN 0.890 nan 8.190 nan 0.000 0.432 313 F N 2.680 122.070 119.950 -0.934 0.000 2.347 313 F HA 0.425 4.952 4.527 0.000 0.000 0.366 313 F C 0.283 175.482 175.800 -1.001 0.000 1.107 313 F CA -0.629 56.471 58.000 -1.500 0.000 1.058 313 F CB 1.165 38.480 39.000 -2.808 0.000 1.236 313 F HN 0.379 nan 8.300 nan 0.000 0.456 314 D N 2.921 123.168 120.400 -0.255 0.000 2.373 314 D HA 0.117 4.757 4.640 0.000 0.000 0.227 314 D C 0.293 176.843 176.300 0.416 0.000 1.091 314 D CA -0.096 53.975 54.000 0.118 0.000 0.840 314 D CB 0.783 41.704 40.800 0.201 0.000 1.060 314 D HN 0.454 nan 8.370 nan 0.000 0.502 315 Y N 1.966 122.440 120.300 0.289 0.000 2.206 315 Y HA -0.118 4.432 4.550 0.000 0.000 0.292 315 Y C 2.085 178.108 175.900 0.205 0.000 1.123 315 Y CA 0.721 58.878 58.100 0.095 0.000 1.142 315 Y CB 0.185 38.508 38.460 -0.228 0.000 1.006 315 Y HN 0.406 nan 8.280 nan 0.000 0.518 316 D N 0.103 120.720 120.400 0.362 0.000 2.103 316 D HA -0.194 4.446 4.640 0.000 0.000 0.190 316 D C 0.964 177.535 176.300 0.451 0.000 0.997 316 D CA 1.514 55.712 54.000 0.329 0.000 0.833 316 D CB -0.450 40.471 40.800 0.201 0.000 0.961 316 D HN 0.353 nan 8.370 nan 0.000 0.447 317 N N 0.512 119.419 118.700 0.346 0.000 2.313 317 N HA -0.047 4.693 4.740 0.000 0.000 0.207 317 N C -0.482 175.267 175.510 0.399 0.000 1.141 317 N CA 0.043 53.262 53.050 0.281 0.000 0.830 317 N CB -0.219 38.301 38.487 0.055 0.000 1.008 317 N HN 0.437 nan 8.380 nan 0.000 0.481 318 H N 0.181 119.433 119.070 0.304 0.000 2.394 318 H HA -0.159 4.397 4.556 0.000 0.000 0.322 318 H C -0.113 175.344 175.328 0.215 0.000 1.012 318 H CA 0.643 56.852 56.048 0.269 0.000 1.084 318 H CB -1.542 28.223 29.762 0.004 0.000 1.597 318 H HN 0.376 nan 8.280 nan 0.000 0.375 319 S N -1.355 114.613 115.700 0.446 0.000 2.625 319 S HA 0.658 5.129 4.470 0.000 0.000 0.271 319 S C -0.538 174.276 174.600 0.357 0.000 1.161 319 S CA -0.996 57.420 58.200 0.360 0.000 0.820 319 S CB 3.007 66.382 63.200 0.292 0.000 1.137 319 S HN 0.080 nan 8.310 nan 0.000 0.470 320 V N 1.259 121.280 119.914 0.178 0.000 2.409 320 V HA 0.733 4.853 4.120 0.000 0.000 0.291 320 V C 0.796 176.676 176.094 -0.356 0.000 1.020 320 V CA -0.093 62.103 62.300 -0.172 0.000 0.848 320 V CB 1.269 32.977 31.823 -0.191 0.000 0.990 320 V HN 1.189 nan 8.190 nan 0.000 0.430 321 G N 5.091 113.485 108.800 -0.678 0.000 2.372 321 G HA2 0.703 4.663 3.960 0.000 0.000 0.283 321 G HA3 0.703 4.663 3.960 0.000 0.000 0.283 321 G C -0.774 173.693 174.900 -0.722 0.000 1.177 321 G CA -0.348 44.149 45.100 -1.005 0.000 0.842 321 G HN 0.615 nan 8.290 nan 0.000 0.503 322 I N 1.194 121.430 120.570 -0.556 0.000 2.499 322 I HA 0.626 4.796 4.170 0.000 0.000 0.288 322 I C 0.005 175.997 176.117 -0.208 0.000 1.048 322 I CA -0.732 60.308 61.300 -0.433 0.000 1.062 322 I CB 2.209 39.835 38.000 -0.623 0.000 1.238 322 I HN 0.638 nan 8.210 nan 0.000 0.426 323 A N 5.229 128.005 122.820 -0.074 0.000 2.572 323 A HA 0.691 5.011 4.320 0.000 0.000 0.295 323 A C -1.405 176.372 177.584 0.322 0.000 1.072 323 A CA -0.616 51.495 52.037 0.125 0.000 0.691 323 A CB 1.683 20.649 19.000 -0.057 0.000 1.291 323 A HN 0.592 nan 8.150 nan 0.000 0.404 324 L N 2.064 123.490 121.223 0.337 0.000 2.477 324 L HA 0.508 4.848 4.340 0.000 0.000 0.272 324 L C 0.817 177.813 176.870 0.211 0.000 1.157 324 L CA 0.657 55.605 54.840 0.179 0.000 0.889 324 L CB 0.118 42.248 42.059 0.118 0.000 1.158 324 L HN 0.986 nan 8.230 nan 0.000 0.473 325 A N 6.194 129.109 122.820 0.158 0.000 2.386 325 A HA 0.470 4.790 4.320 0.000 0.000 0.248 325 A C 0.122 177.834 177.584 0.215 0.000 1.082 325 A CA -0.265 51.948 52.037 0.294 0.000 0.789 325 A CB 0.185 19.336 19.000 0.251 0.000 1.025 325 A HN 0.827 nan 8.150 nan 0.000 0.490 326 K N 0.257 120.826 120.400 0.281 0.000 2.303 326 K HA 0.589 4.909 4.320 0.000 0.000 0.233 326 K C 0.222 176.936 176.600 0.191 0.000 1.046 326 K CA -0.959 55.427 56.287 0.165 0.000 0.895 326 K CB 0.959 33.496 32.500 0.062 0.000 1.220 326 K HN 0.409 nan 8.250 nan 0.000 0.470 327 K N 0.561 121.041 120.400 0.133 0.000 2.462 327 K HA 0.040 4.360 4.320 0.000 0.000 0.201 327 K C 0.126 176.784 176.600 0.097 0.000 1.268 327 K CA 0.185 56.574 56.287 0.170 0.000 0.933 327 K CB -0.170 32.473 32.500 0.238 0.000 1.162 327 K HN 0.788 nan 8.250 nan 0.000 0.527 328 N N 0.856 119.589 118.700 0.055 0.000 2.146 328 N HA 0.000 4.740 4.740 0.000 0.000 0.215 328 N C -0.244 175.264 175.510 -0.004 0.000 1.313 328 N CA 0.940 54.002 53.050 0.020 0.000 0.877 328 N CB 0.251 38.732 38.487 -0.009 0.000 1.076 328 N HN 0.171 nan 8.380 nan 0.000 0.437 329 L N 0.000 121.215 121.223 -0.013 0.000 2.949 329 L HA 0.000 4.340 4.340 0.000 0.000 0.249 329 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 329 L CB 0.000 42.064 42.059 0.009 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502