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 2bbd_1_A DATA FIRST_RESID 2 DATA SEQUENCE GEIYTETLQQ TYAWTAGTNI PIKIPRNNFI RKIRVQLIGS ISNSGTAAVT DATA SEQUENCE LPSAPFPYNL VQTFNLSYEG SKTLYSVSGT GLGILXYYTT KGQNPAYPAP DATA SEQUENCE GTSVPASGSV NLNVXWEFDL ARFPATXVQN IILSILTGQA PSGVSINASF DATA SEQUENCE YITITYERVT AQEILSEGGL GADGEXPLAT VLPKVIEIPT FNVPASSAPI DATA SEQUENCE HVAYLQPGQI YKRQLVYVIN STSGINNTDP TEYELKIVRG VPTDKIKVSW DATA SEQUENCE AALQAENQAE YQVAPYSGAS AIIDFRKYFN GDLDLTHAPS DSIEYDLALQ DATA SEQUENCE NQDNVYSLYV SYVLPYYDQL AAL 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.925 174.900 0.042 0.000 0.946 2 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 3 E N -0.047 120.191 120.200 0.064 0.000 2.324 3 E HA 0.387 4.737 4.350 -0.000 0.000 0.271 3 E C -0.266 176.458 176.600 0.206 0.000 1.028 3 E CA -0.233 56.233 56.400 0.109 0.000 0.890 3 E CB 0.402 30.153 29.700 0.086 0.000 1.004 3 E HN 0.297 nan 8.360 nan 0.000 0.431 4 I N 6.017 126.697 120.570 0.183 0.000 2.359 4 I HA 0.292 4.462 4.170 -0.000 0.000 0.294 4 I C -0.685 175.591 176.117 0.264 0.000 0.987 4 I CA -0.797 60.612 61.300 0.181 0.000 1.225 4 I CB 0.551 38.608 38.000 0.095 0.000 1.366 4 I HN 0.498 nan 8.210 nan 0.000 0.466 5 Y N 2.490 122.857 120.300 0.112 0.000 2.597 5 Y HA 0.719 5.269 4.550 -0.000 0.000 0.340 5 Y C -1.055 174.931 175.900 0.143 0.000 1.097 5 Y CA -1.164 57.002 58.100 0.110 0.000 1.037 5 Y CB 1.230 39.751 38.460 0.102 0.000 1.305 5 Y HN 0.323 nan 8.280 nan 0.000 0.463 6 T N 2.583 117.233 114.554 0.160 0.000 2.863 6 T HA 0.582 4.932 4.350 -0.000 0.000 0.285 6 T C -1.313 173.497 174.700 0.183 0.000 1.009 6 T CA -0.863 61.282 62.100 0.074 0.000 0.989 6 T CB 1.592 70.488 68.868 0.048 0.000 1.004 6 T HN 0.789 nan 8.240 nan 0.000 0.455 7 E N 0.625 120.922 120.200 0.162 0.000 2.356 7 E HA 0.561 4.911 4.350 -0.000 0.000 0.275 7 E C -1.483 175.206 176.600 0.147 0.000 0.904 7 E CA -1.007 55.510 56.400 0.196 0.000 0.757 7 E CB 1.514 31.387 29.700 0.289 0.000 1.232 7 E HN 0.332 nan 8.360 nan 0.000 0.442 8 T N 2.787 117.426 114.554 0.142 0.000 2.767 8 T HA 0.276 4.626 4.350 -0.000 0.000 0.288 8 T C 0.008 174.796 174.700 0.147 0.000 0.963 8 T CA -0.680 61.506 62.100 0.143 0.000 1.019 8 T CB 0.326 69.284 68.868 0.151 0.000 0.923 8 T HN 0.257 nan 8.240 nan 0.000 0.468 9 L N 3.414 124.724 121.223 0.146 0.000 2.485 9 L HA 0.128 4.468 4.340 -0.000 0.000 0.275 9 L C 1.788 178.719 176.870 0.101 0.000 1.207 9 L CA 0.471 55.389 54.840 0.130 0.000 0.855 9 L CB 0.368 42.510 42.059 0.139 0.000 1.114 9 L HN 0.660 nan 8.230 nan 0.000 0.485 10 Q N 1.399 121.242 119.800 0.071 0.000 2.119 10 Q HA -0.111 4.229 4.340 -0.000 0.000 0.201 10 Q C 0.617 176.602 176.000 -0.026 0.000 0.972 10 Q CA 1.194 57.020 55.803 0.039 0.000 0.847 10 Q CB 0.069 28.827 28.738 0.033 0.000 0.903 10 Q HN 0.670 nan 8.270 nan 0.000 0.433 11 Q N 0.751 120.515 119.800 -0.060 0.000 2.296 11 Q HA 0.159 4.499 4.340 -0.000 0.000 0.262 11 Q C -0.829 174.931 176.000 -0.400 0.000 0.981 11 Q CA 0.060 55.733 55.803 -0.216 0.000 0.905 11 Q CB 0.706 29.329 28.738 -0.192 0.000 1.186 11 Q HN 0.300 nan 8.270 nan 0.000 0.399 12 T N 0.823 115.048 114.554 -0.548 0.000 2.940 12 T HA 0.551 4.901 4.350 -0.000 0.000 0.288 12 T C -1.058 173.143 174.700 -0.833 0.000 1.045 12 T CA -0.619 61.123 62.100 -0.597 0.000 1.018 12 T CB 0.797 69.323 68.868 -0.570 0.000 1.151 12 T HN 0.472 nan 8.240 nan 0.000 0.529 13 Y N 0.010 120.312 120.300 0.004 0.000 2.338 13 Y HA 0.634 5.184 4.550 -0.000 0.000 0.333 13 Y C 0.540 176.554 175.900 0.190 0.000 0.968 13 Y CA -1.240 56.922 58.100 0.104 0.000 1.123 13 Y CB 1.488 40.027 38.460 0.132 0.000 1.165 13 Y HN 1.081 nan 8.280 nan 0.000 0.452 14 A N 2.676 125.624 122.820 0.214 0.000 2.445 14 A HA 0.147 4.467 4.320 -0.000 0.000 0.242 14 A C -0.951 176.810 177.584 0.295 0.000 1.075 14 A CA -0.310 51.848 52.037 0.202 0.000 0.777 14 A CB 0.269 19.345 19.000 0.125 0.000 1.013 14 A HN 0.902 nan 8.150 nan 0.000 0.493 15 W N 2.835 124.194 121.300 0.099 0.000 2.335 15 W HA 0.487 5.147 4.660 -0.000 0.000 0.306 15 W C 0.119 176.698 176.519 0.099 0.000 1.216 15 W CA 0.548 57.961 57.345 0.114 0.000 1.237 15 W CB 1.065 30.487 29.460 -0.063 0.000 1.243 15 W HN 0.849 nan 8.180 nan 0.000 0.493 16 T N 3.050 117.349 114.554 -0.426 0.000 2.909 16 T HA 0.733 5.083 4.350 -0.000 0.000 0.299 16 T C -0.145 173.977 174.700 -0.963 0.000 1.073 16 T CA -1.011 60.859 62.100 -0.382 0.000 0.999 16 T CB 1.341 70.121 68.868 -0.146 0.000 1.098 16 T HN 0.702 nan 8.240 nan 0.000 0.477 17 A N 1.149 123.565 122.820 -0.674 0.000 2.483 17 A HA 0.572 4.892 4.320 -0.000 0.000 0.238 17 A C 1.509 178.909 177.584 -0.306 0.000 1.070 17 A CA 0.207 51.944 52.037 -0.500 0.000 0.770 17 A CB -1.173 17.812 19.000 -0.024 0.000 1.008 17 A HN 2.483 nan 8.150 nan 0.000 0.497 18 G N 1.953 110.618 108.800 -0.225 0.000 2.357 18 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.282 18 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.282 18 G C 0.170 174.971 174.900 -0.164 0.000 0.910 18 G CA 0.741 45.756 45.100 -0.143 0.000 1.267 18 G HN 1.268 nan 8.290 nan 0.000 0.476 19 T N 0.128 114.548 114.554 -0.222 0.000 2.881 19 T HA 0.412 4.762 4.350 -0.000 0.000 0.290 19 T C -0.179 174.412 174.700 -0.180 0.000 1.000 19 T CA -0.729 61.260 62.100 -0.186 0.000 0.978 19 T CB 1.563 70.308 68.868 -0.206 0.000 0.997 19 T HN 0.427 nan 8.240 nan 0.000 0.443 20 N N 3.034 121.649 118.700 -0.141 0.000 2.420 20 N HA 0.328 5.068 4.740 -0.000 0.000 0.249 20 N C -0.844 174.575 175.510 -0.152 0.000 1.033 20 N CA -0.471 52.490 53.050 -0.148 0.000 0.944 20 N CB 0.123 38.541 38.487 -0.113 0.000 1.113 20 N HN 0.535 nan 8.380 nan 0.000 0.502 21 I N 5.582 126.028 120.570 -0.206 0.000 2.337 21 I HA 0.316 4.486 4.170 -0.000 0.000 0.285 21 I C -2.070 173.873 176.117 -0.291 0.000 1.041 21 I CA -1.966 59.199 61.300 -0.226 0.000 1.199 21 I CB 1.482 39.323 38.000 -0.265 0.000 1.370 21 I HN 0.346 nan 8.210 nan 0.000 0.470 22 P HA 0.349 nan 4.420 nan 0.000 0.287 22 P C -0.642 176.482 177.300 -0.294 0.000 1.294 22 P CA -0.067 62.901 63.100 -0.219 0.000 0.776 22 P CB 1.244 32.866 31.700 -0.129 0.000 0.889 23 I N 3.177 123.532 120.570 -0.359 0.000 2.378 23 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 23 I C 0.580 176.587 176.117 -0.184 0.000 0.992 23 I CA -1.105 59.957 61.300 -0.397 0.000 1.154 23 I CB 1.813 39.454 38.000 -0.599 0.000 1.315 23 I HN 0.116 nan 8.210 nan 0.000 0.448 24 K N 6.873 127.231 120.400 -0.069 0.000 2.297 24 K HA 0.396 4.716 4.320 -0.000 0.000 0.286 24 K C -0.778 175.821 176.600 -0.002 0.000 1.053 24 K CA -0.243 56.031 56.287 -0.022 0.000 0.940 24 K CB 0.492 33.005 32.500 0.022 0.000 1.019 24 K HN 0.362 nan 8.250 nan 0.000 0.475 25 I N 7.330 127.892 120.570 -0.014 0.000 2.331 25 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 25 I C -2.039 174.122 176.117 0.073 0.000 0.998 25 I CA -2.851 58.450 61.300 0.003 0.000 1.267 25 I CB 0.850 38.812 38.000 -0.062 0.000 1.386 25 I HN 0.530 nan 8.210 nan 0.000 0.476 26 P HA 0.239 nan 4.420 nan 0.000 0.271 26 P C -0.299 177.145 177.300 0.240 0.000 1.216 26 P CA -0.276 62.927 63.100 0.171 0.000 0.771 26 P CB 0.415 32.235 31.700 0.201 0.000 0.864 27 R N 2.560 123.164 120.500 0.174 0.000 4.048 27 R HA 0.207 4.547 4.340 -0.000 0.000 0.290 27 R C 0.671 177.042 176.300 0.117 0.000 1.519 27 R CA -0.048 56.163 56.100 0.184 0.000 1.446 27 R CB -0.628 29.749 30.300 0.128 0.000 1.455 27 R HN 0.534 nan 8.270 nan 0.000 0.706 28 N N 0.360 119.073 118.700 0.022 0.000 2.244 28 N HA -0.073 4.667 4.740 -0.000 0.000 0.183 28 N C 0.288 175.711 175.510 -0.146 0.000 1.016 28 N CA 0.705 53.639 53.050 -0.193 0.000 0.866 28 N CB 0.170 38.333 38.487 -0.540 0.000 0.980 28 N HN 0.280 nan 8.380 nan 0.000 0.430 29 N N -1.288 117.391 118.700 -0.035 0.000 3.387 29 N HA 0.194 4.934 4.740 -0.000 0.000 0.294 29 N C -1.383 174.418 175.510 0.485 0.000 1.519 29 N CA -0.597 52.572 53.050 0.198 0.000 0.875 29 N CB 0.430 38.997 38.487 0.134 0.000 1.657 29 N HN -0.175 nan 8.380 nan 0.000 0.527 30 F N 1.075 121.124 119.950 0.166 0.000 2.496 30 F HA 0.310 4.837 4.527 -0.000 0.000 0.344 30 F C 0.784 176.714 175.800 0.216 0.000 1.155 30 F CA -0.063 58.024 58.000 0.146 0.000 1.302 30 F CB 0.569 39.617 39.000 0.079 0.000 1.159 30 F HN 0.117 nan 8.300 nan 0.000 0.595 31 I N 3.412 124.143 120.570 0.269 0.000 2.406 31 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 31 I C 0.513 176.666 176.117 0.060 0.000 0.999 31 I CA -0.486 60.860 61.300 0.076 0.000 1.124 31 I CB 2.000 39.988 38.000 -0.021 0.000 1.289 31 I HN 0.656 nan 8.210 nan 0.000 0.441 32 R N 4.235 124.734 120.500 -0.002 0.000 2.156 32 R HA 0.144 4.484 4.340 -0.000 0.000 0.207 32 R C 0.003 176.292 176.300 -0.018 0.000 1.040 32 R CA 0.598 56.709 56.100 0.018 0.000 1.013 32 R CB 0.319 30.631 30.300 0.020 0.000 0.931 32 R HN 0.601 nan 8.270 nan 0.000 0.465 33 K N -0.312 120.040 120.400 -0.081 0.000 2.607 33 K HA 0.373 4.693 4.320 -0.000 0.000 0.287 33 K C -1.501 175.024 176.600 -0.124 0.000 0.996 33 K CA -0.746 55.497 56.287 -0.074 0.000 0.876 33 K CB 1.375 33.856 32.500 -0.033 0.000 1.496 33 K HN -0.145 nan 8.250 nan 0.000 0.415 34 I N 1.216 121.741 120.570 -0.074 0.000 2.498 34 I HA 0.432 4.602 4.170 -0.000 0.000 0.290 34 I C -0.715 175.440 176.117 0.063 0.000 1.032 34 I CA -0.862 60.391 61.300 -0.078 0.000 1.073 34 I CB 2.177 40.052 38.000 -0.209 0.000 1.251 34 I HN 0.586 nan 8.210 nan 0.000 0.426 35 R N 5.689 126.222 120.500 0.055 0.000 2.514 35 R HA 0.788 5.128 4.340 -0.000 0.000 0.301 35 R C -1.849 174.563 176.300 0.186 0.000 0.962 35 R CA -0.461 55.712 56.100 0.120 0.000 0.882 35 R CB 1.924 32.277 30.300 0.088 0.000 1.143 35 R HN 0.451 nan 8.270 nan 0.000 0.452 36 V N 4.526 124.611 119.914 0.285 0.000 2.487 36 V HA 0.339 4.459 4.120 -0.000 0.000 0.298 36 V C -0.803 175.622 176.094 0.551 0.000 1.028 36 V CA -0.712 61.836 62.300 0.415 0.000 0.860 36 V CB 1.802 33.872 31.823 0.412 0.000 0.991 36 V HN 0.809 nan 8.190 nan 0.000 0.427 37 Q N 3.784 123.914 119.800 0.550 0.000 2.310 37 Q HA 0.550 4.890 4.340 -0.000 0.000 0.270 37 Q C -1.257 175.061 176.000 0.530 0.000 1.025 37 Q CA -0.788 55.291 55.803 0.460 0.000 0.772 37 Q CB 2.931 31.822 28.738 0.254 0.000 1.253 37 Q HN 0.600 nan 8.270 nan 0.000 0.450 38 L N 4.804 126.293 121.223 0.443 0.000 2.259 38 L HA 0.519 4.859 4.340 -0.000 0.000 0.288 38 L C -1.465 175.452 176.870 0.079 0.000 1.051 38 L CA 0.104 55.039 54.840 0.158 0.000 0.824 38 L CB 0.373 42.522 42.059 0.150 0.000 1.206 38 L HN 0.561 nan 8.230 nan 0.000 0.429 39 I N 5.217 125.857 120.570 0.117 0.000 2.498 39 I HA 0.848 5.018 4.170 -0.000 0.000 0.290 39 I C 0.481 176.633 176.117 0.058 0.000 1.032 39 I CA -0.286 61.041 61.300 0.044 0.000 1.073 39 I CB 1.799 39.761 38.000 -0.064 0.000 1.251 39 I HN 0.738 nan 8.210 nan 0.000 0.426 40 G N 3.837 112.631 108.800 -0.011 0.000 2.600 40 G HA2 0.395 4.355 3.960 -0.000 0.000 0.103 40 G HA3 0.395 4.355 3.960 -0.000 0.000 0.103 40 G C -1.208 173.670 174.900 -0.036 0.000 1.090 40 G CA 0.270 45.367 45.100 -0.006 0.000 1.090 40 G HN 0.797 nan 8.290 nan 0.000 0.500 41 S N -1.170 114.505 115.700 -0.042 0.000 2.638 41 S HA 0.806 5.276 4.470 -0.000 0.000 0.274 41 S C -1.366 173.201 174.600 -0.055 0.000 1.157 41 S CA -0.762 57.413 58.200 -0.041 0.000 0.826 41 S CB 1.892 65.077 63.200 -0.025 0.000 1.139 41 S HN 0.925 nan 8.310 nan 0.000 0.474 42 I N 1.642 122.189 120.570 -0.038 0.000 2.436 42 I HA 0.495 4.665 4.170 -0.000 0.000 0.289 42 I C -0.443 175.660 176.117 -0.024 0.000 1.010 42 I CA -0.393 60.884 61.300 -0.038 0.000 1.098 42 I CB 2.167 40.160 38.000 -0.011 0.000 1.266 42 I HN 0.622 nan 8.210 nan 0.000 0.434 43 S N 4.380 120.068 115.700 -0.021 0.000 2.568 43 S HA 0.477 4.947 4.470 -0.000 0.000 0.302 43 S C -0.650 173.942 174.600 -0.014 0.000 1.082 43 S CA -0.670 57.522 58.200 -0.013 0.000 1.009 43 S CB 1.743 64.940 63.200 -0.005 0.000 1.069 43 S HN 0.608 nan 8.310 nan 0.000 0.500 44 N N 0.752 119.444 118.700 -0.013 0.000 2.491 44 N HA 0.255 4.995 4.740 -0.000 0.000 0.274 44 N C 0.035 175.540 175.510 -0.008 0.000 1.023 44 N CA -0.539 52.502 53.050 -0.014 0.000 0.902 44 N CB 1.300 39.773 38.487 -0.022 0.000 1.267 44 N HN 0.476 nan 8.380 nan 0.000 0.503 45 S N 0.806 116.504 115.700 -0.004 0.000 2.557 45 S HA 0.307 4.777 4.470 -0.000 0.000 0.223 45 S C 1.038 175.636 174.600 -0.002 0.000 0.969 45 S CA -0.279 57.921 58.200 -0.001 0.000 0.927 45 S CB -0.092 63.111 63.200 0.004 0.000 0.806 45 S HN 0.483 nan 8.310 nan 0.000 0.489 46 G N 1.697 110.494 108.800 -0.005 0.000 2.570 46 G HA2 0.347 4.307 3.960 -0.000 0.000 0.276 46 G HA3 0.347 4.307 3.960 -0.000 0.000 0.276 46 G C 0.901 175.797 174.900 -0.007 0.000 1.346 46 G CA 0.310 45.406 45.100 -0.006 0.000 1.034 46 G HN 0.432 nan 8.290 nan 0.000 0.512 47 T N -3.676 110.873 114.554 -0.007 0.000 3.037 47 T HA 0.536 4.886 4.350 -0.000 0.000 0.251 47 T C 0.762 175.456 174.700 -0.010 0.000 1.079 47 T CA 0.816 62.911 62.100 -0.007 0.000 1.067 47 T CB 0.179 69.044 68.868 -0.006 0.000 0.948 47 T HN 0.910 nan 8.240 nan 0.000 0.496 48 A N 0.881 123.694 122.820 -0.012 0.000 2.380 48 A HA 0.891 5.211 4.320 -0.000 0.000 0.315 48 A C 0.174 177.746 177.584 -0.020 0.000 1.101 48 A CA -0.694 51.333 52.037 -0.015 0.000 0.771 48 A CB 1.119 20.109 19.000 -0.016 0.000 1.287 48 A HN 0.663 nan 8.150 nan 0.000 0.436 49 A N 0.653 123.460 122.820 -0.021 0.000 2.462 49 A HA 0.518 4.838 4.320 -0.000 0.000 0.243 49 A C -0.077 177.486 177.584 -0.034 0.000 1.076 49 A CA 0.007 52.029 52.037 -0.027 0.000 0.773 49 A CB -0.094 18.891 19.000 -0.025 0.000 1.010 49 A HN 1.154 nan 8.150 nan 0.000 0.493 50 V N 2.408 122.296 119.914 -0.044 0.000 2.459 50 V HA 0.367 4.487 4.120 -0.000 0.000 0.295 50 V C 0.379 176.427 176.094 -0.077 0.000 1.029 50 V CA -0.400 61.865 62.300 -0.059 0.000 0.874 50 V CB 1.811 33.595 31.823 -0.064 0.000 0.985 50 V HN 0.925 nan 8.190 nan 0.000 0.438 51 T N 6.510 121.012 114.554 -0.086 0.000 2.728 51 T HA 0.488 4.838 4.350 -0.000 0.000 0.296 51 T C 0.108 174.709 174.700 -0.165 0.000 0.940 51 T CA -0.197 61.841 62.100 -0.103 0.000 1.013 51 T CB 0.303 69.122 68.868 -0.082 0.000 0.912 51 T HN 0.341 nan 8.240 nan 0.000 0.484 52 L N 6.171 127.255 121.223 -0.232 0.000 2.483 52 L HA 0.221 4.561 4.340 -0.000 0.000 0.275 52 L C -1.358 175.258 176.870 -0.423 0.000 1.220 52 L CA -1.673 52.899 54.840 -0.446 0.000 0.833 52 L CB 0.026 41.699 42.059 -0.644 0.000 1.102 52 L HN 0.381 nan 8.230 nan 0.000 0.490 53 P HA 0.021 nan 4.420 nan 0.000 0.271 53 P C -0.535 176.673 177.300 -0.154 0.000 1.238 53 P CA -0.419 62.520 63.100 -0.268 0.000 0.794 53 P CB 0.543 32.125 31.700 -0.196 0.000 0.959 54 S N -0.115 115.560 115.700 -0.040 0.000 2.652 54 S HA 0.505 4.975 4.470 -0.000 0.000 0.267 54 S C 0.469 175.122 174.600 0.089 0.000 1.201 54 S CA -0.529 57.675 58.200 0.007 0.000 0.996 54 S CB -0.235 62.961 63.200 -0.007 0.000 1.054 54 S HN 0.695 nan 8.310 nan 0.000 0.561 55 A N 1.553 124.403 122.820 0.051 0.000 2.507 55 A HA 0.369 4.689 4.320 -0.000 0.000 0.235 55 A C -1.137 176.540 177.584 0.155 0.000 1.070 55 A CA -0.982 51.117 52.037 0.102 0.000 0.768 55 A CB -0.619 18.339 19.000 -0.071 0.000 1.011 55 A HN 0.793 nan 8.150 nan 0.000 0.502 56 P HA 0.018 nan 4.420 nan 0.000 0.253 56 P C -0.011 177.432 177.300 0.239 0.000 1.281 56 P CA 0.028 63.290 63.100 0.271 0.000 0.792 56 P CB -0.324 31.479 31.700 0.171 0.000 1.193 57 F N 3.778 123.767 119.950 0.064 0.000 2.506 57 F HA 0.207 4.734 4.527 -0.000 0.000 0.351 57 F C -1.335 174.404 175.800 -0.102 0.000 1.136 57 F CA -2.188 55.813 58.000 0.001 0.000 1.298 57 F CB 0.573 39.560 39.000 -0.021 0.000 1.145 57 F HN -0.179 nan 8.300 nan 0.000 0.593 58 P HA -0.061 nan 4.420 nan 0.000 0.255 58 P C 0.811 177.788 177.300 -0.539 0.000 1.248 58 P CA 0.874 63.050 63.100 -1.539 0.000 0.807 58 P CB -0.148 30.575 31.700 -1.629 0.000 1.150 59 Y N 2.627 122.822 120.300 -0.176 0.000 2.256 59 Y HA -0.162 4.388 4.550 -0.000 0.000 0.288 59 Y C 2.074 178.139 175.900 0.275 0.000 1.155 59 Y CA 1.573 59.745 58.100 0.120 0.000 1.203 59 Y CB -1.622 36.880 38.460 0.070 0.000 0.980 59 Y HN 0.163 nan 8.280 nan 0.000 0.530 60 N N 0.427 119.297 118.700 0.284 0.000 2.501 60 N HA -0.072 4.668 4.740 -0.000 0.000 0.195 60 N C 0.917 176.581 175.510 0.258 0.000 1.213 60 N CA 0.527 53.723 53.050 0.243 0.000 0.864 60 N CB -0.949 37.657 38.487 0.198 0.000 0.999 60 N HN 0.392 nan 8.380 nan 0.000 0.454 61 L N -0.558 120.837 121.223 0.286 0.000 2.552 61 L HA 0.149 4.489 4.340 -0.000 0.000 0.227 61 L C 0.031 177.212 176.870 0.518 0.000 1.146 61 L CA 0.228 55.278 54.840 0.351 0.000 0.858 61 L CB 0.179 42.322 42.059 0.140 0.000 0.969 61 L HN 0.026 nan 8.230 nan 0.000 0.451 62 V N -0.491 119.618 119.914 0.324 0.000 2.409 62 V HA 0.087 4.207 4.120 -0.000 0.000 0.291 62 V C 0.750 176.792 176.094 -0.087 0.000 1.020 62 V CA -0.363 61.947 62.300 0.015 0.000 0.848 62 V CB 1.935 33.433 31.823 -0.541 0.000 0.990 62 V HN 0.155 nan 8.190 nan 0.000 0.430 63 Q N 3.412 123.148 119.800 -0.106 0.000 1.994 63 Q HA -0.009 4.331 4.340 -0.000 0.000 0.198 63 Q C 0.710 176.617 176.000 -0.154 0.000 0.976 63 Q CA 1.701 57.458 55.803 -0.077 0.000 0.828 63 Q CB 0.392 29.102 28.738 -0.048 0.000 0.894 63 Q HN 0.890 nan 8.270 nan 0.000 0.432 64 T N -2.539 111.856 114.554 -0.265 0.000 2.894 64 T HA 0.562 4.912 4.350 -0.000 0.000 0.309 64 T C -1.058 173.419 174.700 -0.372 0.000 1.208 64 T CA -0.879 61.083 62.100 -0.230 0.000 1.016 64 T CB 1.110 69.933 68.868 -0.075 0.000 1.192 64 T HN 0.049 nan 8.240 nan 0.000 0.491 65 F N 2.020 121.932 119.950 -0.065 0.000 2.482 65 F HA 0.617 5.144 4.527 -0.000 0.000 0.331 65 F C 0.444 176.239 175.800 -0.008 0.000 1.115 65 F CA -0.993 56.968 58.000 -0.065 0.000 0.955 65 F CB 1.991 41.042 39.000 0.085 0.000 1.136 65 F HN 0.672 nan 8.300 nan 0.000 0.452 66 N N 4.024 122.795 118.700 0.118 0.000 2.461 66 N HA 0.343 5.083 4.740 -0.000 0.000 0.284 66 N C -2.179 173.301 175.510 -0.050 0.000 1.049 66 N CA -0.385 52.696 53.050 0.052 0.000 0.889 66 N CB 1.768 40.256 38.487 0.002 0.000 1.365 66 N HN 0.602 nan 8.380 nan 0.000 0.499 67 L N 3.457 124.663 121.223 -0.028 0.000 2.305 67 L HA 0.591 4.931 4.340 -0.000 0.000 0.284 67 L C -0.617 176.232 176.870 -0.035 0.000 1.013 67 L CA -0.119 54.639 54.840 -0.136 0.000 0.819 67 L CB 1.096 43.005 42.059 -0.251 0.000 1.227 67 L HN 0.629 nan 8.230 nan 0.000 0.417 68 S N 3.414 119.086 115.700 -0.048 0.000 2.607 68 S HA 0.840 5.310 4.470 -0.000 0.000 0.273 68 S C -1.172 173.474 174.600 0.076 0.000 1.148 68 S CA -0.658 57.540 58.200 -0.004 0.000 0.833 68 S CB 1.681 64.842 63.200 -0.065 0.000 1.130 68 S HN 0.693 nan 8.310 nan 0.000 0.470 69 Y N -1.555 118.726 120.300 -0.033 0.000 2.588 69 Y HA 0.769 5.319 4.550 -0.000 0.000 0.343 69 Y C 0.055 175.976 175.900 0.035 0.000 1.065 69 Y CA -1.160 56.952 58.100 0.020 0.000 1.038 69 Y CB 0.410 38.938 38.460 0.115 0.000 1.297 69 Y HN 0.888 nan 8.280 nan 0.000 0.467 70 E N 1.116 121.364 120.200 0.081 0.000 2.660 70 E HA -0.262 4.088 4.350 -0.000 0.000 0.260 70 E C 1.264 177.815 176.600 -0.082 0.000 1.122 70 E CA 1.243 57.641 56.400 -0.003 0.000 0.755 70 E CB -1.389 28.302 29.700 -0.015 0.000 1.345 70 E HN 1.443 nan 8.360 nan 0.000 0.421 71 G N -0.683 108.074 108.800 -0.071 0.000 3.163 71 G HA2 -0.495 3.465 3.960 -0.000 0.000 0.227 71 G HA3 -0.495 3.465 3.960 -0.000 0.000 0.227 71 G C 0.955 175.791 174.900 -0.106 0.000 1.300 71 G CA 1.207 46.263 45.100 -0.073 0.000 0.867 71 G HN 0.959 nan 8.290 nan 0.000 0.533 72 S N -0.092 115.522 115.700 -0.144 0.000 2.539 72 S HA 0.442 4.912 4.470 -0.000 0.000 0.221 72 S C 0.559 175.039 174.600 -0.201 0.000 0.987 72 S CA 0.535 58.650 58.200 -0.141 0.000 0.929 72 S CB 0.492 63.629 63.200 -0.104 0.000 0.832 72 S HN 0.605 nan 8.310 nan 0.000 0.492 73 K N 2.504 122.686 120.400 -0.363 0.000 2.253 73 K HA 0.409 4.729 4.320 -0.000 0.000 0.277 73 K C -0.965 175.446 176.600 -0.315 0.000 1.053 73 K CA -0.119 55.893 56.287 -0.458 0.000 0.892 73 K CB 1.238 33.157 32.500 -0.969 0.000 1.102 73 K HN 0.060 nan 8.250 nan 0.000 0.469 74 T N 3.950 118.427 114.554 -0.129 0.000 2.744 74 T HA 0.231 4.581 4.350 -0.000 0.000 0.291 74 T C 1.255 175.974 174.700 0.032 0.000 0.957 74 T CA -0.501 61.579 62.100 -0.033 0.000 1.002 74 T CB 0.724 69.578 68.868 -0.023 0.000 0.919 74 T HN 0.412 nan 8.240 nan 0.000 0.468 75 L N 1.982 123.260 121.223 0.091 0.000 2.316 75 L HA 0.335 4.675 4.340 -0.000 0.000 0.207 75 L C -0.263 176.655 176.870 0.079 0.000 1.070 75 L CA 0.553 55.461 54.840 0.113 0.000 0.820 75 L CB 0.194 42.337 42.059 0.141 0.000 0.992 75 L HN 0.588 nan 8.230 nan 0.000 0.466 76 Y N -1.418 118.902 120.300 0.033 0.000 2.504 76 Y HA 0.386 4.936 4.550 -0.000 0.000 0.344 76 Y C -0.299 175.653 175.900 0.087 0.000 1.023 76 Y CA -0.652 57.505 58.100 0.095 0.000 1.020 76 Y CB 2.312 40.900 38.460 0.213 0.000 1.282 76 Y HN -0.320 nan 8.280 nan 0.000 0.454 77 S N 3.282 119.120 115.700 0.229 0.000 2.423 77 S HA 0.637 5.107 4.470 -0.000 0.000 0.213 77 S C -1.721 172.991 174.600 0.187 0.000 1.131 77 S CA -0.478 57.826 58.200 0.172 0.000 1.155 77 S CB -0.181 63.078 63.200 0.100 0.000 1.202 77 S HN 0.688 nan 8.310 nan 0.000 0.441 78 V N 1.753 121.810 119.914 0.238 0.000 3.114 78 V HA 0.903 5.023 4.120 -0.000 0.000 0.308 78 V C 0.060 176.262 176.094 0.180 0.000 1.168 78 V CA -0.819 61.610 62.300 0.215 0.000 1.015 78 V CB 1.461 33.436 31.823 0.254 0.000 1.050 78 V HN 0.789 nan 8.190 nan 0.000 0.433 79 S N 1.487 117.267 115.700 0.134 0.000 2.614 79 S HA 0.531 5.001 4.470 -0.000 0.000 0.265 79 S C 1.333 175.973 174.600 0.067 0.000 1.303 79 S CA 0.126 58.364 58.200 0.062 0.000 1.000 79 S CB 1.055 64.292 63.200 0.063 0.000 0.935 79 S HN 1.865 nan 8.310 nan 0.000 0.551 80 G N 0.476 109.253 108.800 -0.038 0.000 2.422 80 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.218 80 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.218 80 G C 1.192 176.283 174.900 0.319 0.000 1.140 80 G CA 1.052 46.190 45.100 0.063 0.000 0.775 80 G HN 0.721 nan 8.290 nan 0.000 0.545 81 T N 0.923 115.563 114.554 0.144 0.000 2.643 81 T HA -0.045 4.305 4.350 -0.000 0.000 0.264 81 T C 2.527 177.097 174.700 -0.216 0.000 1.045 81 T CA 1.579 63.681 62.100 0.003 0.000 1.155 81 T CB -0.676 68.156 68.868 -0.059 0.000 0.863 81 T HN 0.335 nan 8.240 nan 0.000 0.420 82 G N 1.301 110.035 108.800 -0.111 0.000 2.421 82 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.216 82 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.216 82 G C 1.530 176.370 174.900 -0.100 0.000 1.171 82 G CA 0.789 45.832 45.100 -0.094 0.000 0.775 82 G HN 0.399 nan 8.290 nan 0.000 0.543 83 L N 1.618 122.850 121.223 0.016 0.000 2.141 83 L HA 0.175 4.515 4.340 -0.000 0.000 0.209 83 L C 2.754 179.558 176.870 -0.109 0.000 1.094 83 L CA 2.096 56.947 54.840 0.019 0.000 0.763 83 L CB -0.881 41.238 42.059 0.100 0.000 0.908 83 L HN 0.169 nan 8.230 nan 0.000 0.437 84 G N -0.416 108.226 108.800 -0.264 0.000 2.402 84 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 84 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 84 G C 1.629 175.803 174.900 -1.209 0.000 1.162 84 G CA 1.035 45.373 45.100 -1.270 0.000 0.777 84 G HN 0.458 nan 8.290 nan 0.000 0.539 85 I N 0.087 120.139 120.570 -0.864 0.000 2.315 85 I HA 0.004 4.174 4.170 -0.000 0.000 0.248 85 I C 1.621 177.571 176.117 -0.278 0.000 1.117 85 I CA -0.274 60.567 61.300 -0.764 0.000 1.404 85 I CB -0.191 37.306 38.000 -0.840 0.000 1.071 85 I HN 0.136 nan 8.210 nan 0.000 0.419 89 Y N 1.863 122.081 120.300 -0.137 0.000 2.163 89 Y HA -0.124 4.426 4.550 -0.000 0.000 0.288 89 Y C 2.744 178.430 175.900 -0.357 0.000 1.136 89 Y CA 2.699 60.572 58.100 -0.377 0.000 1.147 89 Y CB -0.689 37.397 38.460 -0.624 0.000 0.987 89 Y HN 0.405 nan 8.280 nan 0.000 0.509 90 T N -3.665 110.829 114.554 -0.100 0.000 3.113 90 T HA -0.079 4.271 4.350 -0.000 0.000 0.263 90 T C 1.302 176.013 174.700 0.019 0.000 1.143 90 T CA 1.241 63.355 62.100 0.024 0.000 1.090 90 T CB -0.694 68.182 68.868 0.012 0.000 0.922 90 T HN 0.408 nan 8.240 nan 0.000 0.521 91 T N -1.327 113.190 114.554 -0.062 0.000 3.085 91 T HA 0.346 4.696 4.350 -0.000 0.000 0.264 91 T C 0.416 175.049 174.700 -0.111 0.000 1.019 91 T CA -0.679 61.379 62.100 -0.071 0.000 0.910 91 T CB -0.444 68.372 68.868 -0.086 0.000 1.059 91 T HN 0.459 nan 8.240 nan 0.000 0.542 92 K N 0.971 121.293 120.400 -0.130 0.000 3.117 92 K HA -0.171 4.149 4.320 -0.000 0.000 0.269 92 K C 1.117 177.522 176.600 -0.324 0.000 1.098 92 K CA 0.319 56.509 56.287 -0.161 0.000 0.785 92 K CB -2.191 30.266 32.500 -0.071 0.000 1.242 92 K HN 0.900 nan 8.250 nan 0.000 0.491 93 G N 0.180 108.620 108.800 -0.599 0.000 2.189 93 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.267 93 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.267 93 G C 0.579 175.311 174.900 -0.280 0.000 0.975 93 G CA 0.869 45.526 45.100 -0.739 0.000 0.644 93 G HN 0.544 nan 8.290 nan 0.000 0.537 94 Q N -0.194 119.492 119.800 -0.190 0.000 2.425 94 Q HA 0.110 4.450 4.340 -0.000 0.000 0.204 94 Q C 1.225 177.180 176.000 -0.075 0.000 0.933 94 Q CA -0.059 55.682 55.803 -0.103 0.000 0.939 94 Q CB 0.172 28.867 28.738 -0.071 0.000 1.044 94 Q HN 0.669 nan 8.270 nan 0.000 0.513 95 N N 2.396 121.051 118.700 -0.074 0.000 2.357 95 N HA -0.015 4.725 4.740 -0.000 0.000 0.257 95 N C -2.440 173.028 175.510 -0.070 0.000 1.250 95 N CA -0.918 52.104 53.050 -0.048 0.000 0.862 95 N CB 0.661 39.134 38.487 -0.023 0.000 1.066 95 N HN -0.121 nan 8.380 nan 0.000 0.468 96 P HA 0.060 nan 4.420 nan 0.000 0.261 96 P C -1.332 175.853 177.300 -0.193 0.000 1.203 96 P CA 0.155 63.235 63.100 -0.034 0.000 0.767 96 P CB 0.673 32.419 31.700 0.077 0.000 0.785 97 A N 3.826 126.394 122.820 -0.419 0.000 3.410 97 A HA 0.345 4.665 4.320 -0.000 0.000 0.276 97 A C -1.126 176.119 177.584 -0.564 0.000 0.995 97 A CA -0.400 51.305 52.037 -0.553 0.000 0.934 97 A CB -0.294 18.320 19.000 -0.644 0.000 1.191 97 A HN 0.370 nan 8.150 nan 0.000 0.511 98 Y N 1.330 121.476 120.300 -0.256 0.000 2.323 98 Y HA 0.529 5.079 4.550 -0.000 0.000 0.331 98 Y C -2.071 173.708 175.900 -0.202 0.000 1.092 98 Y CA -2.331 55.661 58.100 -0.180 0.000 1.150 98 Y CB 1.331 39.718 38.460 -0.122 0.000 1.200 98 Y HN 0.344 nan 8.280 nan 0.000 0.472 99 P HA 0.300 nan 4.420 nan 0.000 0.282 99 P C -0.882 176.441 177.300 0.039 0.000 1.259 99 P CA -0.460 62.704 63.100 0.107 0.000 0.826 99 P CB 1.439 33.239 31.700 0.167 0.000 1.064 100 A N 3.630 126.445 122.820 -0.008 0.000 2.425 100 A HA 0.369 4.689 4.320 -0.000 0.000 0.242 100 A C -2.075 175.573 177.584 0.106 0.000 1.077 100 A CA -1.106 50.907 52.037 -0.040 0.000 0.781 100 A CB -1.614 17.341 19.000 -0.074 0.000 1.020 100 A HN 0.419 nan 8.150 nan 0.000 0.494 101 P HA 0.238 nan 4.420 nan 0.000 0.266 101 P C 1.020 178.326 177.300 0.011 0.000 1.193 101 P CA 1.761 64.955 63.100 0.158 0.000 0.770 101 P CB 0.499 32.245 31.700 0.077 0.000 0.836 102 G N 0.930 109.691 108.800 -0.065 0.000 2.184 102 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.264 102 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.264 102 G C 0.389 175.250 174.900 -0.065 0.000 0.975 102 G CA 0.266 45.321 45.100 -0.076 0.000 0.642 102 G HN 0.625 nan 8.290 nan 0.000 0.536 103 T N 0.900 115.425 114.554 -0.049 0.000 2.926 103 T HA 0.456 4.806 4.350 -0.000 0.000 0.307 103 T C 0.625 175.290 174.700 -0.059 0.000 1.059 103 T CA 0.926 63.010 62.100 -0.028 0.000 1.122 103 T CB 1.483 70.364 68.868 0.022 0.000 0.972 103 T HN 0.613 nan 8.240 nan 0.000 0.545 104 S N 1.894 117.569 115.700 -0.041 0.000 2.508 104 S HA 0.474 4.944 4.470 -0.000 0.000 0.284 104 S C -0.504 174.074 174.600 -0.038 0.000 1.192 104 S CA -0.830 57.342 58.200 -0.047 0.000 1.070 104 S CB 0.410 63.588 63.200 -0.036 0.000 1.004 104 S HN 0.436 nan 8.310 nan 0.000 0.493 105 V N 7.737 127.623 119.914 -0.046 0.000 2.328 105 V HA 0.386 4.506 4.120 -0.000 0.000 0.278 105 V C -2.257 173.819 176.094 -0.030 0.000 1.021 105 V CA -2.004 60.275 62.300 -0.035 0.000 0.838 105 V CB 0.926 32.724 31.823 -0.042 0.000 0.999 105 V HN 0.740 nan 8.190 nan 0.000 0.447 106 P HA 0.132 nan 4.420 nan 0.000 0.267 106 P C -0.057 177.233 177.300 -0.018 0.000 1.200 106 P CA 0.100 63.189 63.100 -0.019 0.000 0.772 106 P CB 0.531 32.222 31.700 -0.015 0.000 0.855 107 A N 2.650 125.460 122.820 -0.016 0.000 2.540 107 A HA 0.215 4.535 4.320 -0.000 0.000 0.239 107 A C 1.016 178.594 177.584 -0.011 0.000 1.061 107 A CA 0.713 52.742 52.037 -0.013 0.000 0.758 107 A CB -1.042 17.951 19.000 -0.012 0.000 0.991 107 A HN 0.603 nan 8.150 nan 0.000 0.502 108 S N 0.165 115.859 115.700 -0.009 0.000 3.476 108 S HA -0.161 4.309 4.470 -0.000 0.000 0.309 108 S C 0.685 175.280 174.600 -0.008 0.000 1.222 108 S CA 1.216 59.412 58.200 -0.007 0.000 0.922 108 S CB -1.728 61.469 63.200 -0.005 0.000 1.023 108 S HN 1.948 nan 8.310 nan 0.000 0.591 109 G N -0.058 108.735 108.800 -0.010 0.000 3.211 109 G HA2 0.857 4.817 3.960 -0.000 0.000 0.262 109 G HA3 0.857 4.817 3.960 -0.000 0.000 0.262 109 G C -0.615 174.278 174.900 -0.012 0.000 1.352 109 G CA 0.088 45.181 45.100 -0.011 0.000 1.004 109 G HN 1.217 nan 8.290 nan 0.000 0.559 110 S N -2.368 113.324 115.700 -0.013 0.000 2.611 110 S HA 0.740 5.210 4.470 -0.000 0.000 0.268 110 S C -0.963 173.629 174.600 -0.013 0.000 1.156 110 S CA -0.119 58.073 58.200 -0.014 0.000 0.817 110 S CB 1.270 64.463 63.200 -0.013 0.000 1.122 110 S HN 1.958 nan 8.310 nan 0.000 0.466 111 V N -0.859 119.049 119.914 -0.010 0.000 3.040 111 V HA 0.705 4.825 4.120 -0.000 0.000 0.312 111 V C -0.896 175.192 176.094 -0.010 0.000 1.115 111 V CA -1.197 61.100 62.300 -0.004 0.000 0.998 111 V CB 1.661 33.492 31.823 0.014 0.000 1.042 111 V HN 0.913 nan 8.190 nan 0.000 0.433 112 N N 1.963 120.652 118.700 -0.019 0.000 2.530 112 N HA 0.490 5.230 4.740 -0.000 0.000 0.273 112 N C -0.807 174.691 175.510 -0.020 0.000 1.173 112 N CA -0.100 52.924 53.050 -0.043 0.000 0.967 112 N CB 1.727 40.156 38.487 -0.097 0.000 1.109 112 N HN 0.797 nan 8.380 nan 0.000 0.453 113 L N 2.369 123.567 121.223 -0.042 0.000 2.333 113 L HA 0.527 4.867 4.340 -0.000 0.000 0.280 113 L C -0.878 175.961 176.870 -0.051 0.000 1.004 113 L CA -0.375 54.436 54.840 -0.049 0.000 0.820 113 L CB 0.967 42.970 42.059 -0.093 0.000 1.247 113 L HN 0.516 nan 8.230 nan 0.000 0.416 114 N N 4.264 122.952 118.700 -0.020 0.000 2.747 114 N HA 0.471 5.211 4.740 -0.000 0.000 0.262 114 N C -1.856 173.635 175.510 -0.033 0.000 1.261 114 N CA -0.247 52.800 53.050 -0.004 0.000 0.809 114 N CB 1.089 39.578 38.487 0.003 0.000 1.450 114 N HN 0.336 nan 8.380 nan 0.000 0.560 118 E N 1.167 121.243 120.200 -0.208 0.000 2.317 118 E HA 0.581 4.931 4.350 -0.000 0.000 0.270 118 E C -1.608 174.651 176.600 -0.569 0.000 0.885 118 E CA -1.017 55.249 56.400 -0.223 0.000 0.760 118 E CB 2.694 32.339 29.700 -0.091 0.000 1.227 118 E HN 0.103 nan 8.360 nan 0.000 0.434 119 F N 1.270 121.029 119.950 -0.320 0.000 2.427 119 F HA 0.195 4.722 4.527 -0.000 0.000 0.348 119 F C 0.144 175.790 175.800 -0.256 0.000 1.125 119 F CA -0.979 56.693 58.000 -0.548 0.000 0.989 119 F CB 1.173 39.661 39.000 -0.854 0.000 1.165 119 F HN 0.226 nan 8.300 nan 0.000 0.442 120 D N 3.661 124.107 120.400 0.077 0.000 2.316 120 D HA 0.254 4.894 4.640 -0.000 0.000 0.245 120 D C -0.037 176.380 176.300 0.195 0.000 1.171 120 D CA -0.082 53.990 54.000 0.121 0.000 0.856 120 D CB 1.158 42.033 40.800 0.125 0.000 1.090 120 D HN 0.400 nan 8.370 nan 0.000 0.476 121 L N 3.766 125.048 121.223 0.099 0.000 2.872 121 L HA 0.394 4.734 4.340 -0.000 0.000 0.245 121 L C 1.495 178.427 176.870 0.103 0.000 1.211 121 L CA 0.284 55.178 54.840 0.089 0.000 1.013 121 L CB -0.778 41.263 42.059 -0.030 0.000 1.326 121 L HN 0.674 nan 8.230 nan 0.000 0.525 122 A N 0.486 123.356 122.820 0.082 0.000 5.150 122 A HA -0.359 3.960 4.320 -0.000 0.000 0.324 122 A C 1.135 178.770 177.584 0.085 0.000 1.862 122 A CA 1.635 53.708 52.037 0.060 0.000 0.710 122 A CB -0.836 18.192 19.000 0.046 0.000 1.367 122 A HN 0.366 nan 8.150 nan 0.000 0.380 123 R N -1.441 119.124 120.500 0.107 0.000 2.644 123 R HA 0.453 4.793 4.340 -0.000 0.000 0.271 123 R C -0.961 175.394 176.300 0.091 0.000 1.687 123 R CA -0.354 55.836 56.100 0.149 0.000 1.655 123 R CB 0.055 30.467 30.300 0.186 0.000 1.285 123 R HN 0.609 nan 8.270 nan 0.000 0.643 124 F N 4.643 124.519 119.950 -0.124 0.000 2.543 124 F HA 0.205 4.732 4.527 0.000 0.000 0.375 124 F C -1.592 173.832 175.800 -0.627 0.000 1.075 124 F CA -1.948 55.875 58.000 -0.295 0.000 1.225 124 F CB 0.933 39.789 39.000 -0.240 0.000 1.099 124 F HN 0.306 nan 8.300 nan 0.000 0.561 125 P HA 0.097 nan 4.420 nan 0.000 0.230 125 P C 0.070 176.694 177.300 -1.126 0.000 1.791 125 P CA 0.296 62.236 63.100 -1.935 0.000 1.020 125 P CB 0.214 31.139 31.700 -1.291 0.000 1.977 126 A N 2.610 125.055 122.820 -0.625 0.000 1.978 126 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 126 A C 1.406 178.958 177.584 -0.053 0.000 1.170 126 A CA 1.671 53.630 52.037 -0.131 0.000 0.636 126 A CB -1.429 17.683 19.000 0.187 0.000 0.810 126 A HN 0.481 nan 8.150 nan 0.000 0.448 130 Q N 0.433 120.326 119.800 0.155 0.000 2.348 130 Q HA 0.542 4.882 4.340 -0.000 0.000 0.271 130 Q C -0.458 175.633 176.000 0.152 0.000 1.067 130 Q CA -0.318 55.560 55.803 0.126 0.000 0.839 130 Q CB 1.634 30.426 28.738 0.091 0.000 1.354 130 Q HN 1.044 nan 8.270 nan 0.000 0.447 131 N N 1.082 119.846 118.700 0.107 0.000 2.629 131 N HA -0.206 4.534 4.740 -0.000 0.000 0.278 131 N C -0.872 174.703 175.510 0.108 0.000 1.102 131 N CA 0.062 53.163 53.050 0.086 0.000 0.759 131 N CB -1.039 37.481 38.487 0.056 0.000 0.911 131 N HN 0.443 nan 8.380 nan 0.000 0.553 132 I N 2.083 122.716 120.570 0.105 0.000 2.379 132 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 132 I C 0.500 176.611 176.117 -0.009 0.000 1.063 132 I CA -0.093 61.255 61.300 0.079 0.000 1.351 132 I CB 0.485 38.512 38.000 0.046 0.000 1.410 132 I HN 0.251 nan 8.210 nan 0.000 0.505 133 I N 7.275 127.819 120.570 -0.043 0.000 2.436 133 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 133 I C -0.768 175.249 176.117 -0.168 0.000 1.010 133 I CA -0.797 60.444 61.300 -0.099 0.000 1.098 133 I CB 2.195 40.148 38.000 -0.078 0.000 1.266 133 I HN 0.371 nan 8.210 nan 0.000 0.434 134 L N 6.444 127.525 121.223 -0.236 0.000 2.262 134 L HA 0.474 4.814 4.340 -0.000 0.000 0.288 134 L C -0.406 176.294 176.870 -0.282 0.000 1.035 134 L CA 0.365 55.012 54.840 -0.322 0.000 0.820 134 L CB 1.100 42.895 42.059 -0.440 0.000 1.204 134 L HN 0.470 nan 8.230 nan 0.000 0.424 135 S N 6.550 122.122 115.700 -0.213 0.000 2.438 135 S HA 0.610 5.080 4.470 -0.000 0.000 0.293 135 S C -0.150 174.331 174.600 -0.198 0.000 1.141 135 S CA -0.335 57.745 58.200 -0.201 0.000 1.080 135 S CB 0.642 63.756 63.200 -0.144 0.000 0.978 135 S HN 0.522 nan 8.310 nan 0.000 0.479 136 I N 3.799 124.190 120.570 -0.298 0.000 2.354 136 I HA 0.273 4.443 4.170 -0.000 0.000 0.286 136 I C -0.791 175.103 176.117 -0.371 0.000 1.007 136 I CA -0.771 60.286 61.300 -0.405 0.000 1.167 136 I CB 1.264 38.868 38.000 -0.660 0.000 1.320 136 I HN 0.373 nan 8.210 nan 0.000 0.458 137 L N 8.177 129.201 121.223 -0.331 0.000 2.261 137 L HA 0.369 4.709 4.340 -0.000 0.000 0.289 137 L C 0.725 177.446 176.870 -0.250 0.000 1.059 137 L CA 0.174 54.868 54.840 -0.243 0.000 0.816 137 L CB 0.812 42.767 42.059 -0.172 0.000 1.191 137 L HN 0.693 nan 8.230 nan 0.000 0.431 138 T N 1.942 116.354 114.554 -0.236 0.000 2.860 138 T HA 0.605 4.955 4.350 -0.000 0.000 0.299 138 T C 0.770 175.429 174.700 -0.069 0.000 1.045 138 T CA -0.191 61.804 62.100 -0.174 0.000 1.071 138 T CB 0.965 69.507 68.868 -0.543 0.000 0.985 138 T HN 0.738 nan 8.240 nan 0.000 0.537 139 G N 0.346 109.242 108.800 0.160 0.000 2.582 139 G HA2 0.491 4.451 3.960 -0.000 0.000 0.232 139 G HA3 0.491 4.451 3.960 -0.000 0.000 0.232 139 G C -0.490 174.575 174.900 0.274 0.000 1.458 139 G CA -0.539 44.683 45.100 0.202 0.000 1.062 139 G HN 0.816 nan 8.290 nan 0.000 0.566 140 Q N -1.435 118.549 119.800 0.306 0.000 2.241 140 Q HA 0.643 4.983 4.340 -0.000 0.000 0.262 140 Q C -0.029 176.221 176.000 0.416 0.000 1.014 140 Q CA -0.410 55.581 55.803 0.313 0.000 0.885 140 Q CB 1.623 30.468 28.738 0.178 0.000 1.311 140 Q HN 0.717 nan 8.270 nan 0.000 0.461 141 A N 2.943 125.996 122.820 0.389 0.000 2.354 141 A HA 0.595 4.915 4.320 -0.000 0.000 0.269 141 A C -2.192 175.470 177.584 0.129 0.000 1.109 141 A CA -1.175 51.002 52.037 0.233 0.000 0.800 141 A CB -0.382 18.745 19.000 0.210 0.000 1.045 141 A HN 0.642 nan 8.150 nan 0.000 0.489 142 P HA 0.125 nan 4.420 nan 0.000 0.269 142 P C 0.152 177.449 177.300 -0.004 0.000 1.215 142 P CA -0.110 62.995 63.100 0.008 0.000 0.780 142 P CB 0.570 32.207 31.700 -0.106 0.000 0.898 143 S N 1.278 116.970 115.700 -0.012 0.000 2.552 143 S HA 0.320 4.790 4.470 -0.000 0.000 0.289 143 S C 1.442 176.026 174.600 -0.026 0.000 1.304 143 S CA 0.922 59.117 58.200 -0.009 0.000 1.063 143 S CB -1.088 62.106 63.200 -0.011 0.000 0.848 143 S HN 0.891 nan 8.310 nan 0.000 0.499 144 G N 1.920 110.713 108.800 -0.012 0.000 2.179 144 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 144 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 144 G C 0.170 175.059 174.900 -0.019 0.000 0.977 144 G CA 0.449 45.538 45.100 -0.018 0.000 0.641 144 G HN 1.902 nan 8.290 nan 0.000 0.533 145 V N -2.486 117.418 119.914 -0.016 0.000 3.160 145 V HA 0.993 5.113 4.120 -0.000 0.000 0.310 145 V C -0.061 176.036 176.094 0.005 0.000 1.181 145 V CA 0.007 62.297 62.300 -0.016 0.000 1.047 145 V CB 1.873 33.672 31.823 -0.041 0.000 1.068 145 V HN 1.556 nan 8.190 nan 0.000 0.441 146 S N 1.656 117.357 115.700 0.003 0.000 2.536 146 S HA 0.824 5.294 4.470 -0.000 0.000 0.298 146 S C -0.878 173.710 174.600 -0.019 0.000 1.083 146 S CA -0.778 57.436 58.200 0.023 0.000 0.995 146 S CB 1.735 64.958 63.200 0.039 0.000 1.058 146 S HN 0.814 nan 8.310 nan 0.000 0.488 147 I N 2.456 123.006 120.570 -0.034 0.000 2.354 147 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 147 I C -0.660 175.448 176.117 -0.015 0.000 0.989 147 I CA -0.682 60.521 61.300 -0.162 0.000 1.188 147 I CB 0.761 38.381 38.000 -0.634 0.000 1.342 147 I HN 0.800 nan 8.210 nan 0.000 0.457 148 N N 5.495 124.177 118.700 -0.030 0.000 2.776 148 N HA 0.700 5.440 4.740 -0.000 0.000 0.245 148 N C -0.611 174.909 175.510 0.017 0.000 1.121 148 N CA -0.333 52.735 53.050 0.031 0.000 0.852 148 N CB 1.847 40.349 38.487 0.025 0.000 1.142 148 N HN 0.751 nan 8.380 nan 0.000 0.514 149 A N 0.697 123.548 122.820 0.051 0.000 2.557 149 A HA 0.879 5.199 4.320 -0.000 0.000 0.292 149 A C -1.176 176.464 177.584 0.094 0.000 1.139 149 A CA -0.615 51.447 52.037 0.043 0.000 0.665 149 A CB 1.469 20.426 19.000 -0.072 0.000 1.285 149 A HN 0.266 nan 8.150 nan 0.000 0.433 150 S N -1.008 114.742 115.700 0.083 0.000 2.588 150 S HA 0.739 5.209 4.470 -0.000 0.000 0.275 150 S C -1.447 173.173 174.600 0.032 0.000 1.130 150 S CA -0.333 57.894 58.200 0.045 0.000 0.855 150 S CB 0.996 64.160 63.200 -0.059 0.000 1.116 150 S HN 0.485 nan 8.310 nan 0.000 0.472 151 F N 1.837 121.902 119.950 0.191 0.000 2.404 151 F HA 0.481 5.008 4.527 -0.000 0.000 0.345 151 F C -0.500 175.360 175.800 0.100 0.000 1.110 151 F CA -0.323 57.850 58.000 0.289 0.000 1.130 151 F CB 0.640 39.835 39.000 0.325 0.000 1.129 151 F HN 0.446 nan 8.300 nan 0.000 0.500 152 Y N 3.968 124.509 120.300 0.403 0.000 2.331 152 Y HA 0.472 5.022 4.550 -0.000 0.000 0.338 152 Y C -0.166 175.899 175.900 0.275 0.000 0.992 152 Y CA -1.153 57.112 58.100 0.275 0.000 1.121 152 Y CB 0.975 39.544 38.460 0.182 0.000 1.184 152 Y HN 0.217 nan 8.280 nan 0.000 0.469 153 I N 3.399 124.166 120.570 0.328 0.000 2.354 153 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 153 I C -0.125 176.094 176.117 0.170 0.000 0.989 153 I CA -0.554 60.881 61.300 0.226 0.000 1.188 153 I CB 1.322 39.430 38.000 0.181 0.000 1.342 153 I HN 0.565 nan 8.210 nan 0.000 0.457 154 T N 7.251 121.877 114.554 0.119 0.000 2.841 154 T HA 0.664 5.014 4.350 -0.000 0.000 0.285 154 T C -0.053 174.636 174.700 -0.017 0.000 0.991 154 T CA -0.336 61.809 62.100 0.074 0.000 0.966 154 T CB 1.703 70.624 68.868 0.088 0.000 0.962 154 T HN 0.252 nan 8.240 nan 0.000 0.438 155 I N 2.310 122.831 120.570 -0.081 0.000 2.404 155 I HA 0.366 4.536 4.170 -0.000 0.000 0.293 155 I C 0.214 176.115 176.117 -0.359 0.000 0.992 155 I CA -0.718 60.410 61.300 -0.287 0.000 1.149 155 I CB 1.995 39.702 38.000 -0.489 0.000 1.315 155 I HN 0.457 nan 8.210 nan 0.000 0.446 156 T N 5.339 119.677 114.554 -0.359 0.000 2.743 156 T HA 0.463 4.813 4.350 -0.000 0.000 0.292 156 T C -0.629 173.826 174.700 -0.408 0.000 0.972 156 T CA -0.181 61.746 62.100 -0.288 0.000 0.967 156 T CB 0.167 68.953 68.868 -0.136 0.000 0.926 156 T HN 0.205 nan 8.240 nan 0.000 0.459 157 Y N 1.411 121.468 120.300 -0.406 0.000 2.596 157 Y HA 0.590 5.140 4.550 -0.000 0.000 0.326 157 Y C 0.755 176.503 175.900 -0.254 0.000 1.167 157 Y CA -1.047 56.823 58.100 -0.383 0.000 1.246 157 Y CB 1.324 39.374 38.460 -0.683 0.000 1.347 157 Y HN 0.487 nan 8.280 nan 0.000 0.515 158 E N 1.027 121.335 120.200 0.180 0.000 2.274 158 E HA 0.247 4.597 4.350 -0.000 0.000 0.269 158 E C -1.411 175.296 176.600 0.179 0.000 0.891 158 E CA -0.944 55.560 56.400 0.174 0.000 0.784 158 E CB 1.258 31.047 29.700 0.149 0.000 1.225 158 E HN 0.584 nan 8.360 nan 0.000 0.412 159 R N 4.222 124.829 120.500 0.178 0.000 2.325 159 R HA 0.243 4.583 4.340 -0.000 0.000 0.323 159 R C -1.224 175.024 176.300 -0.088 0.000 1.177 159 R CA -0.201 55.942 56.100 0.072 0.000 1.018 159 R CB 0.279 30.635 30.300 0.094 0.000 1.070 159 R HN 0.165 nan 8.270 nan 0.000 0.495 160 V N 5.188 124.923 119.914 -0.298 0.000 2.350 160 V HA 0.183 4.303 4.120 -0.000 0.000 0.276 160 V C 0.632 176.495 176.094 -0.385 0.000 1.028 160 V CA -0.631 61.387 62.300 -0.470 0.000 0.860 160 V CB 1.239 32.416 31.823 -1.076 0.000 0.990 160 V HN 0.889 nan 8.190 nan 0.000 0.453 161 T N 2.288 116.711 114.554 -0.218 0.000 2.874 161 T HA 0.527 4.877 4.350 -0.000 0.000 0.281 161 T C 1.392 176.015 174.700 -0.128 0.000 0.994 161 T CA 0.040 62.054 62.100 -0.144 0.000 1.015 161 T CB 1.723 70.539 68.868 -0.088 0.000 1.028 161 T HN 0.694 nan 8.240 nan 0.000 0.523 162 A N 0.536 123.307 122.820 -0.082 0.000 1.978 162 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 162 A C 2.357 179.913 177.584 -0.045 0.000 1.170 162 A CA 1.915 53.920 52.037 -0.053 0.000 0.636 162 A CB -1.106 17.875 19.000 -0.031 0.000 0.810 162 A HN 0.876 nan 8.150 nan 0.000 0.448 163 Q N 0.202 119.974 119.800 -0.046 0.000 2.046 163 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 163 Q C 1.934 177.911 176.000 -0.038 0.000 0.975 163 Q CA 2.288 58.069 55.803 -0.036 0.000 0.836 163 Q CB -0.393 28.325 28.738 -0.033 0.000 0.896 163 Q HN 0.757 nan 8.270 nan 0.000 0.428 164 E N -0.510 119.658 120.200 -0.054 0.000 2.110 164 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 164 E C 1.922 178.499 176.600 -0.039 0.000 0.988 164 E CA 1.222 57.592 56.400 -0.050 0.000 0.804 164 E CB -0.189 29.468 29.700 -0.072 0.000 0.745 164 E HN 0.514 nan 8.360 nan 0.000 0.458 165 I N 0.804 121.345 120.570 -0.048 0.000 2.226 165 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 165 I C 2.404 178.517 176.117 -0.008 0.000 1.100 165 I CA 0.897 62.188 61.300 -0.016 0.000 1.374 165 I CB -0.211 37.785 38.000 -0.007 0.000 1.057 165 I HN 0.240 nan 8.210 nan 0.000 0.413 166 L N -0.082 121.132 121.223 -0.016 0.000 2.046 166 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 166 L C 2.641 179.504 176.870 -0.012 0.000 1.077 166 L CA 1.288 56.120 54.840 -0.015 0.000 0.747 166 L CB -0.511 41.538 42.059 -0.016 0.000 0.896 166 L HN 0.181 nan 8.230 nan 0.000 0.432 167 S N -0.457 115.235 115.700 -0.013 0.000 2.442 167 S HA -0.163 4.307 4.470 -0.000 0.000 0.236 167 S C 1.214 175.812 174.600 -0.004 0.000 1.007 167 S CA 1.108 59.302 58.200 -0.010 0.000 0.965 167 S CB -0.247 62.946 63.200 -0.011 0.000 0.773 167 S HN 0.484 nan 8.310 nan 0.000 0.504 168 E N 0.025 120.225 120.200 -0.000 0.000 2.423 168 E HA 0.365 4.715 4.350 -0.000 0.000 0.198 168 E C 0.967 177.572 176.600 0.008 0.000 1.038 168 E CA 0.088 56.494 56.400 0.009 0.000 1.011 168 E CB 0.364 30.076 29.700 0.021 0.000 1.118 168 E HN 0.443 nan 8.360 nan 0.000 0.451 169 G N 0.539 109.337 108.800 -0.003 0.000 2.176 169 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.232 169 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.232 169 G C 0.764 175.648 174.900 -0.027 0.000 0.986 169 G CA -0.280 44.812 45.100 -0.013 0.000 0.643 169 G HN 0.783 nan 8.290 nan 0.000 0.522 170 G N -0.915 107.873 108.800 -0.018 0.000 2.552 170 G HA2 0.057 4.017 3.960 -0.000 0.000 0.265 170 G HA3 0.057 4.017 3.960 -0.000 0.000 0.265 170 G C -0.108 174.766 174.900 -0.043 0.000 1.234 170 G CA 0.379 45.463 45.100 -0.027 0.000 0.944 170 G HN 1.295 nan 8.290 nan 0.000 0.568 171 L N 1.650 122.827 121.223 -0.077 0.000 2.400 171 L HA 0.733 5.073 4.340 -0.000 0.000 0.264 171 L C 1.571 178.251 176.870 -0.316 0.000 1.061 171 L CA 0.524 55.282 54.840 -0.137 0.000 0.799 171 L CB 0.636 42.644 42.059 -0.086 0.000 1.240 171 L HN 1.222 nan 8.230 nan 0.000 0.461 172 G N -0.603 107.795 108.800 -0.670 0.000 2.547 172 G HA2 0.445 4.405 3.960 -0.000 0.000 0.291 172 G HA3 0.445 4.405 3.960 -0.000 0.000 0.291 172 G C 0.856 175.424 174.900 -0.552 0.000 1.211 172 G CA 0.042 44.426 45.100 -1.193 0.000 0.950 172 G HN 0.877 nan 8.290 nan 0.000 0.504 173 A N 0.334 122.948 122.820 -0.342 0.000 1.954 173 A HA -0.220 4.100 4.320 -0.000 0.000 0.222 173 A C 1.876 179.447 177.584 -0.022 0.000 1.199 173 A CA 2.613 54.595 52.037 -0.091 0.000 0.657 173 A CB -0.497 18.511 19.000 0.012 0.000 0.823 173 A HN 0.693 nan 8.150 nan 0.000 0.463 174 D N -2.268 118.163 120.400 0.051 0.000 2.328 174 D HA 0.285 4.925 4.640 -0.000 0.000 0.221 174 D C 1.191 177.527 176.300 0.060 0.000 1.072 174 D CA 0.839 54.892 54.000 0.088 0.000 0.850 174 D CB -0.914 39.982 40.800 0.160 0.000 0.922 174 D HN 0.879 nan 8.370 nan 0.000 0.516 175 G N 0.260 109.061 108.800 0.001 0.000 2.200 175 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.268 175 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.268 175 G C 0.172 175.100 174.900 0.048 0.000 0.986 175 G CA 0.716 45.817 45.100 0.000 0.000 0.677 175 G HN 0.504 nan 8.290 nan 0.000 0.532 179 L N 1.439 122.674 121.223 0.020 0.000 2.042 179 L HA 0.059 4.399 4.340 -0.000 0.000 0.210 179 L C 1.477 178.463 176.870 0.194 0.000 1.076 179 L CA 2.593 57.439 54.840 0.010 0.000 0.749 179 L CB -0.685 41.327 42.059 -0.078 0.000 0.893 179 L HN 0.619 nan 8.230 nan 0.000 0.432 180 A N -1.063 121.834 122.820 0.129 0.000 2.416 180 A HA 0.189 4.509 4.320 -0.000 0.000 0.252 180 A C 0.633 178.294 177.584 0.128 0.000 1.353 180 A CA 0.057 52.165 52.037 0.118 0.000 0.996 180 A CB -1.344 17.705 19.000 0.081 0.000 0.961 180 A HN 0.374 nan 8.150 nan 0.000 0.523 181 T N 0.595 115.248 114.554 0.165 0.000 2.794 181 T HA 0.405 4.755 4.350 -0.000 0.000 0.296 181 T C -0.186 174.567 174.700 0.088 0.000 0.949 181 T CA 0.080 62.243 62.100 0.104 0.000 1.101 181 T CB 1.185 70.095 68.868 0.070 0.000 0.905 181 T HN 0.042 nan 8.240 nan 0.000 0.516 182 V N 5.892 125.848 119.914 0.070 0.000 2.357 182 V HA 0.378 4.498 4.120 -0.000 0.000 0.284 182 V C -0.112 176.041 176.094 0.098 0.000 1.018 182 V CA -0.762 61.584 62.300 0.078 0.000 0.841 182 V CB 1.134 32.949 31.823 -0.014 0.000 0.991 182 V HN 0.726 nan 8.190 nan 0.000 0.437 183 L N 8.251 129.552 121.223 0.131 0.000 2.265 183 L HA 0.464 4.804 4.340 -0.000 0.000 0.289 183 L C -2.102 174.852 176.870 0.140 0.000 1.033 183 L CA -1.717 53.216 54.840 0.156 0.000 0.814 183 L CB 2.000 44.152 42.059 0.155 0.000 1.203 183 L HN 0.393 nan 8.230 nan 0.000 0.423 184 P HA 0.043 nan 4.420 nan 0.000 0.271 184 P C -0.971 176.301 177.300 -0.046 0.000 1.218 184 P CA -0.377 62.753 63.100 0.051 0.000 0.780 184 P CB 1.165 32.903 31.700 0.063 0.000 0.901 185 K N 2.523 122.847 120.400 -0.128 0.000 2.827 185 K HA 0.289 4.609 4.320 -0.000 0.000 0.186 185 K C -1.343 175.107 176.600 -0.250 0.000 1.093 185 K CA -0.488 55.693 56.287 -0.177 0.000 0.993 185 K CB 0.533 32.937 32.500 -0.159 0.000 1.199 185 K HN 0.145 nan 8.250 nan 0.000 0.598 186 V N 5.540 125.189 119.914 -0.442 0.000 2.320 186 V HA 0.343 4.463 4.120 -0.000 0.000 0.265 186 V C -0.048 175.940 176.094 -0.177 0.000 1.048 186 V CA -0.502 61.552 62.300 -0.411 0.000 0.865 186 V CB 0.489 31.754 31.823 -0.929 0.000 1.043 186 V HN 0.487 nan 8.190 nan 0.000 0.474 187 I N 3.726 124.291 120.570 -0.009 0.000 2.509 187 I HA 0.500 4.670 4.170 -0.000 0.000 0.293 187 I C 0.036 176.252 176.117 0.165 0.000 1.020 187 I CA -0.700 60.650 61.300 0.082 0.000 1.088 187 I CB 2.128 40.174 38.000 0.077 0.000 1.267 187 I HN 0.585 nan 8.210 nan 0.000 0.430 188 E N 5.993 126.281 120.200 0.147 0.000 2.156 188 E HA 0.597 4.947 4.350 -0.000 0.000 0.279 188 E C -1.299 175.392 176.600 0.152 0.000 0.965 188 E CA -0.487 55.999 56.400 0.142 0.000 0.789 188 E CB 1.389 31.183 29.700 0.156 0.000 1.098 188 E HN 0.459 nan 8.360 nan 0.000 0.397 189 I N 7.132 127.785 120.570 0.139 0.000 2.418 189 I HA 0.365 4.535 4.170 -0.000 0.000 0.287 189 I C -2.214 173.898 176.117 -0.008 0.000 1.008 189 I CA -2.165 59.204 61.300 0.115 0.000 1.104 189 I CB 1.832 39.964 38.000 0.221 0.000 1.264 189 I HN 0.402 nan 8.210 nan 0.000 0.438 190 P HA 0.391 nan 4.420 nan 0.000 0.281 190 P C -0.867 176.023 177.300 -0.683 0.000 1.264 190 P CA -0.418 62.377 63.100 -0.508 0.000 0.824 190 P CB 1.803 33.177 31.700 -0.543 0.000 1.092 191 T N 1.319 115.330 114.554 -0.906 0.000 3.186 191 T HA 0.431 4.781 4.350 -0.000 0.000 0.320 191 T C -0.587 173.701 174.700 -0.686 0.000 0.955 191 T CA -0.087 61.612 62.100 -0.667 0.000 1.030 191 T CB -0.156 68.467 68.868 -0.409 0.000 1.013 191 T HN 0.082 nan 8.240 nan 0.000 0.454 192 F N 2.171 122.019 119.950 -0.169 0.000 2.370 192 F HA 0.419 4.946 4.527 -0.000 0.000 0.324 192 F C 1.348 177.085 175.800 -0.105 0.000 1.116 192 F CA -1.197 56.720 58.000 -0.137 0.000 1.123 192 F CB 0.363 39.319 39.000 -0.074 0.000 1.238 192 F HN 0.501 nan 8.300 nan 0.000 0.536 193 N N -0.649 118.126 118.700 0.125 0.000 2.725 193 N HA -0.164 4.576 4.740 -0.000 0.000 0.251 193 N C -1.117 174.385 175.510 -0.013 0.000 1.031 193 N CA 0.206 53.284 53.050 0.046 0.000 0.720 193 N CB -1.670 36.849 38.487 0.055 0.000 0.930 193 N HN 0.253 nan 8.380 nan 0.000 0.543 194 V N 1.955 121.836 119.914 -0.054 0.000 2.427 194 V HA 0.192 4.312 4.120 -0.000 0.000 0.268 194 V C -1.230 174.825 176.094 -0.065 0.000 1.046 194 V CA -0.960 61.288 62.300 -0.088 0.000 0.970 194 V CB 0.983 32.723 31.823 -0.137 0.000 1.001 194 V HN 0.152 nan 8.190 nan 0.000 0.476 195 P HA 0.160 nan 4.420 nan 0.000 0.269 195 P C -0.283 176.987 177.300 -0.050 0.000 1.215 195 P CA -0.156 62.919 63.100 -0.043 0.000 0.780 195 P CB 0.865 32.543 31.700 -0.035 0.000 0.898 196 A N 2.015 124.811 122.820 -0.040 0.000 2.462 196 A HA 0.432 4.752 4.320 -0.000 0.000 0.243 196 A C 0.472 178.033 177.584 -0.039 0.000 1.076 196 A CA 0.462 52.474 52.037 -0.041 0.000 0.773 196 A CB -0.465 18.517 19.000 -0.030 0.000 1.010 196 A HN 0.597 nan 8.150 nan 0.000 0.493 197 S N -0.448 115.227 115.700 -0.041 0.000 2.543 197 S HA 0.419 4.889 4.470 -0.000 0.000 0.274 197 S C 0.732 175.315 174.600 -0.029 0.000 1.149 197 S CA 0.115 58.295 58.200 -0.034 0.000 0.866 197 S CB 0.929 64.104 63.200 -0.041 0.000 1.111 197 S HN 1.594 nan 8.310 nan 0.000 0.457 198 S N 2.318 118.007 115.700 -0.019 0.000 2.446 198 S HA 0.442 4.912 4.470 -0.000 0.000 0.225 198 S C 0.788 175.383 174.600 -0.007 0.000 1.016 198 S CA 0.402 58.596 58.200 -0.010 0.000 0.943 198 S CB -0.156 63.041 63.200 -0.005 0.000 0.786 198 S HN 1.178 nan 8.310 nan 0.000 0.508 199 A N 2.314 125.126 122.820 -0.013 0.000 2.324 199 A HA 0.758 5.078 4.320 -0.000 0.000 0.330 199 A C -3.002 174.566 177.584 -0.026 0.000 1.165 199 A CA -2.292 49.738 52.037 -0.013 0.000 0.813 199 A CB 0.428 19.421 19.000 -0.012 0.000 1.197 199 A HN 0.172 nan 8.150 nan 0.000 0.484 200 P HA 0.201 nan 4.420 nan 0.000 0.264 200 P C -0.538 176.720 177.300 -0.070 0.000 1.193 200 P CA 0.507 63.575 63.100 -0.054 0.000 0.763 200 P CB 0.198 31.863 31.700 -0.059 0.000 0.810 201 I N -0.640 119.874 120.570 -0.093 0.000 2.797 201 I HA 0.536 4.706 4.170 -0.000 0.000 0.307 201 I C 0.042 176.070 176.117 -0.148 0.000 1.033 201 I CA -1.433 59.813 61.300 -0.090 0.000 1.071 201 I CB 1.643 39.598 38.000 -0.076 0.000 1.255 201 I HN 0.208 nan 8.210 nan 0.000 0.445 202 H N 3.207 122.145 119.070 -0.220 0.000 3.107 202 H HA 0.161 4.717 4.556 -0.000 0.000 0.301 202 H C -0.150 174.947 175.328 -0.385 0.000 0.981 202 H CA 0.459 56.312 56.048 -0.324 0.000 1.443 202 H CB 0.936 30.508 29.762 -0.316 0.000 1.479 202 H HN 0.531 nan 8.280 nan 0.000 0.564 203 V N 4.133 123.358 119.914 -1.148 0.000 2.599 203 V HA 0.406 4.526 4.120 -0.000 0.000 0.237 203 V C 0.878 176.246 176.094 -1.210 0.000 1.081 203 V CA 1.052 62.718 62.300 -1.056 0.000 1.107 203 V CB -0.371 30.691 31.823 -1.268 0.000 0.808 203 V HN 0.957 nan 8.190 nan 0.000 0.486 204 A N -1.962 120.004 122.820 -1.423 0.000 2.586 204 A HA 0.735 5.055 4.320 -0.000 0.000 0.290 204 A C -2.141 175.174 177.584 -0.448 0.000 1.086 204 A CA -0.464 51.129 52.037 -0.741 0.000 0.665 204 A CB 0.758 19.620 19.000 -0.230 0.000 1.279 204 A HN 0.128 nan 8.150 nan 0.000 0.423 205 Y N 0.133 120.479 120.300 0.075 0.000 2.387 205 Y HA 0.577 5.127 4.550 -0.000 0.000 0.330 205 Y C 0.349 176.262 175.900 0.021 0.000 1.133 205 Y CA -0.582 57.568 58.100 0.084 0.000 1.152 205 Y CB 1.360 39.863 38.460 0.070 0.000 1.215 205 Y HN 0.507 nan 8.280 nan 0.000 0.466 206 L N 3.812 125.086 121.223 0.085 0.000 2.319 206 L HA 0.273 4.613 4.340 -0.000 0.000 0.280 206 L C 0.108 176.924 176.870 -0.090 0.000 1.099 206 L CA -0.782 53.949 54.840 -0.182 0.000 0.828 206 L CB 0.704 42.377 42.059 -0.642 0.000 1.150 206 L HN 0.651 nan 8.230 nan 0.000 0.442 207 Q N 4.456 124.241 119.800 -0.025 0.000 2.340 207 Q HA 0.423 4.763 4.340 -0.000 0.000 0.249 207 Q C -2.525 173.475 176.000 0.001 0.000 0.957 207 Q CA -1.718 54.080 55.803 -0.009 0.000 0.882 207 Q CB 0.717 29.447 28.738 -0.013 0.000 1.235 207 Q HN 0.335 nan 8.270 nan 0.000 0.439 208 P HA 0.196 nan 4.420 nan 0.000 0.282 208 P C 0.210 177.437 177.300 -0.122 0.000 1.287 208 P CA 0.383 63.437 63.100 -0.077 0.000 0.792 208 P CB 0.668 32.315 31.700 -0.089 0.000 1.163 209 G N -1.066 107.615 108.800 -0.199 0.000 2.159 209 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.227 209 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.227 209 G C -0.112 174.604 174.900 -0.306 0.000 0.986 209 G CA 0.393 45.340 45.100 -0.256 0.000 0.651 209 G HN 0.933 nan 8.290 nan 0.000 0.523 210 Q N -1.017 118.583 119.800 -0.334 0.000 2.590 210 Q HA 0.769 5.109 4.340 -0.000 0.000 0.295 210 Q C -1.183 174.520 176.000 -0.494 0.000 0.973 210 Q CA -1.322 54.213 55.803 -0.445 0.000 0.768 210 Q CB 1.495 29.907 28.738 -0.543 0.000 1.479 210 Q HN 0.346 nan 8.270 nan 0.000 0.419 211 I N 1.843 122.019 120.570 -0.657 0.000 2.355 211 I HA 0.320 4.490 4.170 -0.000 0.000 0.288 211 I C -1.159 174.538 176.117 -0.700 0.000 0.999 211 I CA -0.845 60.053 61.300 -0.670 0.000 1.163 211 I CB 0.809 38.224 38.000 -0.974 0.000 1.316 211 I HN 0.542 nan 8.210 nan 0.000 0.454 212 Y N 6.335 126.369 120.300 -0.444 0.000 2.365 212 Y HA 0.169 4.719 4.550 -0.000 0.000 0.340 212 Y C 1.145 177.052 175.900 0.013 0.000 1.016 212 Y CA -0.010 57.920 58.100 -0.284 0.000 1.196 212 Y CB 1.224 39.298 38.460 -0.643 0.000 1.167 212 Y HN 0.549 nan 8.280 nan 0.000 0.509 213 K N 3.526 124.134 120.400 0.347 0.000 2.161 213 K HA 0.196 4.516 4.320 -0.000 0.000 0.205 213 K C -0.030 176.890 176.600 0.533 0.000 1.035 213 K CA 0.377 56.923 56.287 0.431 0.000 0.970 213 K CB 0.493 33.211 32.500 0.364 0.000 0.866 213 K HN 0.787 nan 8.250 nan 0.000 0.461 214 R N 0.055 120.816 120.500 0.434 0.000 2.680 214 R HA 0.271 4.611 4.340 -0.000 0.000 0.269 214 R C -1.667 174.733 176.300 0.167 0.000 1.026 214 R CA -0.977 55.209 56.100 0.144 0.000 0.889 214 R CB 1.204 31.534 30.300 0.050 0.000 1.241 214 R HN -0.010 nan 8.270 nan 0.000 0.463 215 Q N 2.453 122.167 119.800 -0.144 0.000 2.325 215 Q HA 0.345 4.685 4.340 -0.000 0.000 0.270 215 Q C -1.658 174.178 176.000 -0.273 0.000 1.020 215 Q CA -1.070 54.658 55.803 -0.125 0.000 0.785 215 Q CB 1.897 30.591 28.738 -0.073 0.000 1.259 215 Q HN 0.609 nan 8.270 nan 0.000 0.452 216 L N 4.983 126.075 121.223 -0.218 0.000 2.264 216 L HA 0.547 4.887 4.340 -0.000 0.000 0.289 216 L C -1.640 175.171 176.870 -0.097 0.000 1.044 216 L CA -0.244 54.497 54.840 -0.166 0.000 0.807 216 L CB 1.554 43.567 42.059 -0.076 0.000 1.192 216 L HN 0.426 nan 8.230 nan 0.000 0.425 217 V N 6.574 126.476 119.914 -0.020 0.000 2.540 217 V HA 0.561 4.681 4.120 -0.000 0.000 0.302 217 V C -0.955 175.370 176.094 0.384 0.000 1.035 217 V CA -0.520 61.842 62.300 0.103 0.000 0.873 217 V CB 1.298 33.205 31.823 0.140 0.000 0.992 217 V HN 0.756 nan 8.190 nan 0.000 0.428 218 Y N 2.665 123.093 120.300 0.213 0.000 2.524 218 Y HA 0.916 5.466 4.550 -0.000 0.000 0.347 218 Y C -1.085 174.954 175.900 0.233 0.000 1.005 218 Y CA -1.556 56.699 58.100 0.258 0.000 1.025 218 Y CB 1.732 40.321 38.460 0.215 0.000 1.275 218 Y HN 0.271 nan 8.280 nan 0.000 0.460 219 V N 4.471 124.553 119.914 0.279 0.000 2.604 219 V HA 0.474 4.594 4.120 -0.000 0.000 0.305 219 V C -0.614 175.615 176.094 0.224 0.000 1.043 219 V CA -0.802 61.579 62.300 0.135 0.000 0.888 219 V CB 1.851 33.653 31.823 -0.035 0.000 0.995 219 V HN 0.647 nan 8.190 nan 0.000 0.429 220 I N 4.000 124.707 120.570 0.229 0.000 2.378 220 I HA 0.386 4.556 4.170 -0.000 0.000 0.291 220 I C -0.009 176.194 176.117 0.142 0.000 0.992 220 I CA -0.335 61.108 61.300 0.238 0.000 1.154 220 I CB 1.567 39.773 38.000 0.344 0.000 1.315 220 I HN 0.660 nan 8.210 nan 0.000 0.448 221 N N 3.531 122.296 118.700 0.109 0.000 2.438 221 N HA 0.066 4.806 4.740 -0.000 0.000 0.282 221 N C 1.032 176.586 175.510 0.074 0.000 1.037 221 N CA -0.049 53.042 53.050 0.069 0.000 0.942 221 N CB 1.698 40.214 38.487 0.048 0.000 1.136 221 N HN 0.617 nan 8.380 nan 0.000 0.481 222 S N 2.037 117.773 115.700 0.060 0.000 2.469 222 S HA -0.101 4.369 4.470 -0.000 0.000 0.238 222 S C 1.224 175.850 174.600 0.044 0.000 0.998 222 S CA 1.285 59.518 58.200 0.055 0.000 0.957 222 S CB -0.051 63.174 63.200 0.041 0.000 0.764 222 S HN 0.642 nan 8.310 nan 0.000 0.514 223 T N 1.520 116.097 114.554 0.038 0.000 3.044 223 T HA 0.135 4.485 4.350 -0.000 0.000 0.237 223 T C 1.932 176.650 174.700 0.032 0.000 1.001 223 T CA 0.859 62.976 62.100 0.029 0.000 1.160 223 T CB -0.146 68.734 68.868 0.020 0.000 0.889 223 T HN 0.676 nan 8.240 nan 0.000 0.442 224 S N 0.504 116.226 115.700 0.036 0.000 2.556 224 S HA 0.497 4.967 4.470 -0.000 0.000 0.216 224 S C 1.492 176.125 174.600 0.054 0.000 0.970 224 S CA 0.369 58.591 58.200 0.036 0.000 0.912 224 S CB -0.129 63.089 63.200 0.030 0.000 0.790 224 S HN 0.729 nan 8.310 nan 0.000 0.504 225 G N 2.611 111.454 108.800 0.072 0.000 2.556 225 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.283 225 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.283 225 G C 0.479 175.456 174.900 0.128 0.000 1.177 225 G CA 0.228 45.390 45.100 0.103 0.000 0.978 225 G HN 0.677 nan 8.290 nan 0.000 0.554 226 I N 1.870 122.529 120.570 0.149 0.000 3.428 226 I HA 0.102 4.272 4.170 -0.000 0.000 0.286 226 I C 0.515 176.711 176.117 0.132 0.000 1.287 226 I CA 0.145 61.558 61.300 0.188 0.000 1.396 226 I CB -0.250 37.891 38.000 0.235 0.000 1.062 226 I HN 0.317 nan 8.210 nan 0.000 0.471 227 N N 3.271 122.017 118.700 0.077 0.000 3.188 227 N HA 0.118 4.858 4.740 -0.000 0.000 0.279 227 N C -1.121 174.415 175.510 0.044 0.000 1.213 227 N CA 0.013 53.086 53.050 0.038 0.000 1.138 227 N CB -0.083 38.405 38.487 0.002 0.000 1.417 227 N HN 0.532 nan 8.380 nan 0.000 0.526 228 N N -1.979 116.757 118.700 0.060 0.000 2.774 228 N HA 0.377 5.117 4.740 -0.000 0.000 0.264 228 N C -0.516 175.019 175.510 0.042 0.000 1.415 228 N CA -0.780 52.294 53.050 0.041 0.000 0.815 228 N CB 0.907 39.414 38.487 0.034 0.000 1.514 228 N HN -0.077 nan 8.380 nan 0.000 0.523 229 T N -4.017 110.548 114.554 0.018 0.000 3.448 229 T HA 0.324 4.674 4.350 -0.000 0.000 0.271 229 T C -0.547 174.124 174.700 -0.049 0.000 1.002 229 T CA -0.516 61.592 62.100 0.013 0.000 0.995 229 T CB -0.277 68.618 68.868 0.045 0.000 1.153 229 T HN 0.367 nan 8.240 nan 0.000 0.510 230 D N 2.596 122.940 120.400 -0.093 0.000 2.183 230 D HA 0.061 4.701 4.640 -0.000 0.000 0.203 230 D C -1.639 174.530 176.300 -0.218 0.000 0.969 230 D CA 0.227 54.155 54.000 -0.121 0.000 0.842 230 D CB -0.743 39.998 40.800 -0.099 0.000 0.957 230 D HN 0.419 nan 8.370 nan 0.000 0.484 231 P HA 0.059 nan 4.420 nan 0.000 0.281 231 P C 0.436 177.509 177.300 -0.379 0.000 1.252 231 P CA 0.410 63.127 63.100 -0.639 0.000 0.778 231 P CB 1.393 32.161 31.700 -1.553 0.000 0.895 232 T N -0.776 113.699 114.554 -0.131 0.000 2.964 232 T HA 0.241 4.591 4.350 -0.000 0.000 0.250 232 T C 0.213 175.017 174.700 0.174 0.000 0.982 232 T CA 0.152 62.286 62.100 0.057 0.000 0.959 232 T CB 0.250 69.135 68.868 0.029 0.000 1.141 232 T HN 0.399 nan 8.240 nan 0.000 0.494 233 E N -0.072 120.224 120.200 0.160 0.000 2.343 233 E HA 0.580 4.930 4.350 -0.000 0.000 0.278 233 E C -2.205 174.569 176.600 0.290 0.000 0.910 233 E CA -0.990 55.544 56.400 0.222 0.000 0.757 233 E CB 1.966 31.736 29.700 0.117 0.000 1.218 233 E HN 0.339 nan 8.360 nan 0.000 0.435 234 Y N 2.125 122.555 120.300 0.217 0.000 2.409 234 Y HA 0.600 5.150 4.550 -0.000 0.000 0.343 234 Y C -1.222 174.743 175.900 0.108 0.000 0.973 234 Y CA -0.610 57.615 58.100 0.209 0.000 1.064 234 Y CB 1.683 40.301 38.460 0.265 0.000 1.207 234 Y HN 0.584 nan 8.280 nan 0.000 0.452 235 E N 5.851 125.669 120.200 -0.637 0.000 2.278 235 E HA 0.386 4.736 4.350 -0.000 0.000 0.272 235 E C -2.344 173.943 176.600 -0.521 0.000 0.890 235 E CA -0.970 55.190 56.400 -0.400 0.000 0.770 235 E CB 1.719 31.311 29.700 -0.179 0.000 1.212 235 E HN 0.692 nan 8.360 nan 0.000 0.415 236 L N 4.840 125.930 121.223 -0.222 0.000 2.294 236 L HA 0.490 4.830 4.340 -0.000 0.000 0.283 236 L C -1.150 175.743 176.870 0.038 0.000 1.015 236 L CA -0.137 54.694 54.840 -0.014 0.000 0.831 236 L CB 0.939 43.136 42.059 0.230 0.000 1.217 236 L HN 0.433 nan 8.230 nan 0.000 0.420 237 K N 5.341 125.764 120.400 0.038 0.000 2.378 237 K HA 0.516 4.836 4.320 -0.000 0.000 0.252 237 K C -1.168 175.483 176.600 0.085 0.000 0.931 237 K CA -0.832 55.486 56.287 0.051 0.000 0.794 237 K CB 1.446 33.958 32.500 0.019 0.000 1.181 237 K HN 0.479 nan 8.250 nan 0.000 0.425 238 I N 5.362 125.983 120.570 0.084 0.000 2.337 238 I HA 0.040 4.210 4.170 -0.000 0.000 0.291 238 I C 1.013 177.170 176.117 0.067 0.000 1.046 238 I CA -0.037 61.313 61.300 0.084 0.000 1.324 238 I CB 0.991 39.040 38.000 0.082 0.000 1.409 238 I HN 0.519 nan 8.210 nan 0.000 0.494 239 V N 6.162 126.123 119.914 0.079 0.000 3.174 239 V HA 0.070 4.190 4.120 -0.000 0.000 0.254 239 V C 1.353 177.463 176.094 0.028 0.000 1.120 239 V CA 0.272 62.611 62.300 0.066 0.000 1.114 239 V CB -0.338 31.561 31.823 0.126 0.000 0.756 239 V HN 0.679 nan 8.190 nan 0.000 0.467 240 R N 0.672 121.181 120.500 0.014 0.000 2.296 240 R HA 0.475 4.815 4.340 -0.000 0.000 0.323 240 R C 0.748 177.049 176.300 0.003 0.000 1.067 240 R CA 1.083 57.178 56.100 -0.008 0.000 0.946 240 R CB 0.078 30.363 30.300 -0.025 0.000 0.991 240 R HN 0.420 nan 8.270 nan 0.000 0.448 241 G N 2.158 110.957 108.800 -0.002 0.000 2.481 241 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.230 241 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.230 241 G C -0.922 173.982 174.900 0.007 0.000 1.210 241 G CA -0.341 44.761 45.100 0.003 0.000 0.936 241 G HN 0.548 nan 8.290 nan 0.000 0.583 242 V N 3.308 123.228 119.914 0.011 0.000 2.397 242 V HA 0.370 4.490 4.120 -0.000 0.000 0.262 242 V C -1.561 174.543 176.094 0.016 0.000 1.047 242 V CA -0.379 61.928 62.300 0.011 0.000 1.003 242 V CB 0.623 32.453 31.823 0.012 0.000 1.037 242 V HN 0.532 nan 8.190 nan 0.000 0.480 243 P HA -0.001 nan 4.420 nan 0.000 0.255 243 P C -0.240 177.073 177.300 0.021 0.000 1.151 243 P CA 0.898 64.010 63.100 0.020 0.000 0.767 243 P CB 0.047 31.756 31.700 0.014 0.000 0.736 244 T N 2.781 117.352 114.554 0.028 0.000 3.031 244 T HA 0.192 4.542 4.350 -0.000 0.000 0.305 244 T C -0.630 174.088 174.700 0.030 0.000 0.985 244 T CA -0.683 61.433 62.100 0.026 0.000 1.008 244 T CB 0.841 69.725 68.868 0.027 0.000 1.005 244 T HN 0.148 nan 8.240 nan 0.000 0.444 245 D N 2.383 122.795 120.400 0.021 0.000 2.424 245 D HA 0.225 4.865 4.640 -0.000 0.000 0.244 245 D C 0.880 177.187 176.300 0.013 0.000 1.134 245 D CA -0.229 53.783 54.000 0.019 0.000 0.881 245 D CB 1.117 41.926 40.800 0.014 0.000 1.191 245 D HN 0.235 nan 8.370 nan 0.000 0.445 246 K N 1.114 121.523 120.400 0.016 0.000 2.399 246 K HA 0.305 4.625 4.320 -0.000 0.000 0.196 246 K C 0.179 176.771 176.600 -0.013 0.000 1.103 246 K CA 0.218 56.475 56.287 -0.050 0.000 0.986 246 K CB 1.166 33.625 32.500 -0.068 0.000 0.952 246 K HN 0.433 nan 8.250 nan 0.000 0.541 247 I N 0.959 121.535 120.570 0.010 0.000 2.610 247 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 247 I C -1.149 174.984 176.117 0.027 0.000 1.163 247 I CA -0.961 60.322 61.300 -0.028 0.000 1.044 247 I CB 2.360 40.246 38.000 -0.190 0.000 1.251 247 I HN -0.293 nan 8.210 nan 0.000 0.424 248 K N 5.490 125.933 120.400 0.072 0.000 2.716 248 K HA 0.704 5.024 4.320 -0.000 0.000 0.249 248 K C -2.088 174.585 176.600 0.121 0.000 1.004 248 K CA -0.265 56.070 56.287 0.079 0.000 0.968 248 K CB 1.454 33.986 32.500 0.054 0.000 1.214 248 K HN 0.406 nan 8.250 nan 0.000 0.476 249 V N 1.905 121.917 119.914 0.163 0.000 3.114 249 V HA 0.561 4.681 4.120 -0.000 0.000 0.308 249 V C -0.507 175.703 176.094 0.192 0.000 1.168 249 V CA -0.892 61.507 62.300 0.165 0.000 1.015 249 V CB 2.287 34.208 31.823 0.164 0.000 1.050 249 V HN 0.834 nan 8.190 nan 0.000 0.433 250 S N 1.123 116.923 115.700 0.165 0.000 2.617 250 S HA 0.213 4.683 4.470 -0.000 0.000 0.269 250 S C 0.745 175.500 174.600 0.257 0.000 1.292 250 S CA -0.377 57.944 58.200 0.201 0.000 1.010 250 S CB 0.934 64.224 63.200 0.150 0.000 0.944 250 S HN 0.917 nan 8.310 nan 0.000 0.536 251 W N 1.421 122.767 121.300 0.077 0.000 2.358 251 W HA -0.160 4.500 4.660 -0.000 0.000 0.303 251 W C 2.244 178.799 176.519 0.060 0.000 1.208 251 W CA 1.397 58.783 57.345 0.070 0.000 1.274 251 W CB -0.582 28.922 29.460 0.073 0.000 1.138 251 W HN 0.933 nan 8.180 nan 0.000 0.515 252 A N 0.599 123.553 122.820 0.223 0.000 1.933 252 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 252 A C 2.061 179.668 177.584 0.038 0.000 1.175 252 A CA 2.412 54.517 52.037 0.113 0.000 0.628 252 A CB -1.191 17.882 19.000 0.123 0.000 0.814 252 A HN 0.269 nan 8.150 nan 0.000 0.444 253 A N -0.935 121.914 122.820 0.048 0.000 1.968 253 A HA 0.081 4.401 4.320 -0.000 0.000 0.217 253 A C 2.072 179.643 177.584 -0.022 0.000 1.169 253 A CA 1.541 53.594 52.037 0.027 0.000 0.638 253 A CB -0.457 18.577 19.000 0.057 0.000 0.812 253 A HN 0.535 nan 8.150 nan 0.000 0.446 254 L N -0.050 121.122 121.223 -0.087 0.000 2.027 254 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 254 L C 2.468 179.195 176.870 -0.238 0.000 1.074 254 L CA 2.078 56.796 54.840 -0.203 0.000 0.745 254 L CB -0.708 41.108 42.059 -0.404 0.000 0.898 254 L HN 0.479 nan 8.230 nan 0.000 0.433 255 Q N -0.889 118.750 119.800 -0.268 0.000 2.170 255 Q HA -0.141 4.199 4.340 -0.000 0.000 0.203 255 Q C 2.164 178.144 176.000 -0.033 0.000 0.976 255 Q CA 1.346 57.054 55.803 -0.159 0.000 0.858 255 Q CB -0.295 28.378 28.738 -0.108 0.000 0.907 255 Q HN 0.660 nan 8.270 nan 0.000 0.433 256 A N 1.285 124.089 122.820 -0.026 0.000 1.930 256 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 256 A C 1.918 179.498 177.584 -0.007 0.000 1.175 256 A CA 1.408 53.446 52.037 0.002 0.000 0.627 256 A CB -0.381 18.623 19.000 0.007 0.000 0.815 256 A HN 0.401 nan 8.150 nan 0.000 0.443 257 E N 0.240 120.423 120.200 -0.029 0.000 2.077 257 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 257 E C 1.766 178.342 176.600 -0.039 0.000 0.989 257 E CA 1.410 57.784 56.400 -0.042 0.000 0.800 257 E CB -0.241 29.433 29.700 -0.042 0.000 0.746 257 E HN 0.795 nan 8.360 nan 0.000 0.452 258 N N -0.079 118.618 118.700 -0.004 0.000 2.120 258 N HA -0.220 4.520 4.740 -0.000 0.000 0.188 258 N C 1.966 177.585 175.510 0.183 0.000 1.024 258 N CA 0.971 54.100 53.050 0.132 0.000 0.852 258 N CB -0.105 38.447 38.487 0.108 0.000 1.003 258 N HN 0.105 nan 8.380 nan 0.000 0.424 259 Q N 1.358 121.229 119.800 0.118 0.000 2.061 259 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 259 Q C 1.916 177.942 176.000 0.043 0.000 0.984 259 Q CA 1.978 57.841 55.803 0.101 0.000 0.846 259 Q CB -0.232 28.545 28.738 0.066 0.000 0.902 259 Q HN 0.376 nan 8.270 nan 0.000 0.421 260 A N -0.097 122.720 122.820 -0.004 0.000 1.873 260 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 260 A C 2.033 179.559 177.584 -0.097 0.000 1.186 260 A CA 1.657 53.668 52.037 -0.043 0.000 0.616 260 A CB -0.840 18.128 19.000 -0.053 0.000 0.823 260 A HN 0.535 nan 8.150 nan 0.000 0.442 261 E N -0.840 119.256 120.200 -0.174 0.000 2.031 261 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 261 E C 1.382 177.698 176.600 -0.474 0.000 0.994 261 E CA 1.796 57.962 56.400 -0.391 0.000 0.800 261 E CB -0.418 28.908 29.700 -0.623 0.000 0.752 261 E HN 0.681 nan 8.360 nan 0.000 0.447 262 Y N 0.385 120.688 120.300 0.006 0.000 2.466 262 Y HA 0.266 4.816 4.550 -0.000 0.000 0.272 262 Y C 0.103 175.998 175.900 -0.009 0.000 1.169 262 Y CA 0.441 58.552 58.100 0.019 0.000 1.285 262 Y CB 0.011 38.532 38.460 0.101 0.000 1.078 262 Y HN 0.028 nan 8.280 nan 0.000 0.523 263 Q N -0.022 119.824 119.800 0.076 0.000 2.451 263 Q HA -0.156 4.184 4.340 -0.000 0.000 0.305 263 Q C -0.831 175.184 176.000 0.025 0.000 1.345 263 Q CA 0.651 56.473 55.803 0.033 0.000 0.854 263 Q CB -1.755 26.985 28.738 0.003 0.000 1.162 263 Q HN 0.243 nan 8.270 nan 0.000 0.440 264 V N -1.591 118.357 119.914 0.056 0.000 3.098 264 V HA 0.787 4.907 4.120 -0.000 0.000 0.294 264 V C -0.958 175.184 176.094 0.080 0.000 1.351 264 V CA -0.123 62.173 62.300 -0.006 0.000 0.999 264 V CB 2.134 33.842 31.823 -0.192 0.000 1.104 264 V HN 0.422 nan 8.190 nan 0.000 0.438 265 A N 6.200 129.066 122.820 0.078 0.000 2.386 265 A HA 0.744 5.064 4.320 -0.000 0.000 0.246 265 A C -2.537 175.184 177.584 0.228 0.000 1.089 265 A CA -0.997 51.119 52.037 0.132 0.000 0.790 265 A CB -0.294 18.763 19.000 0.096 0.000 1.042 265 A HN 0.721 nan 8.150 nan 0.000 0.497 266 P HA 0.022 nan 4.420 nan 0.000 0.266 266 P C 0.160 177.528 177.300 0.114 0.000 1.195 266 P CA 0.182 63.451 63.100 0.282 0.000 0.768 266 P CB 0.190 32.024 31.700 0.223 0.000 0.838 267 Y N 2.881 123.054 120.300 -0.212 0.000 2.207 267 Y HA -0.161 4.389 4.550 -0.000 0.000 0.287 267 Y C 0.869 176.596 175.900 -0.287 0.000 1.156 267 Y CA 2.070 59.730 58.100 -0.734 0.000 1.182 267 Y CB 0.199 38.190 38.460 -0.781 0.000 0.979 267 Y HN 0.507 nan 8.280 nan 0.000 0.521 268 S N -3.087 112.605 115.700 -0.013 0.000 2.661 268 S HA 0.424 4.894 4.470 -0.000 0.000 0.268 268 S C 0.675 175.382 174.600 0.178 0.000 1.162 268 S CA -0.522 57.677 58.200 -0.001 0.000 0.817 268 S CB 0.652 63.855 63.200 0.004 0.000 1.141 268 S HN 0.261 nan 8.310 nan 0.000 0.477 269 G N -0.287 108.614 108.800 0.167 0.000 2.776 269 G HA2 0.390 4.350 3.960 -0.000 0.000 0.209 269 G HA3 0.390 4.350 3.960 -0.000 0.000 0.209 269 G C 0.795 175.926 174.900 0.385 0.000 1.145 269 G CA 0.469 45.722 45.100 0.255 0.000 0.791 269 G HN 1.395 nan 8.290 nan 0.000 0.530 270 A N 0.247 123.283 122.820 0.361 0.000 2.564 270 A HA 0.597 4.917 4.320 -0.000 0.000 0.279 270 A C 0.846 178.794 177.584 0.607 0.000 1.232 270 A CA 0.395 52.639 52.037 0.346 0.000 0.950 270 A CB 0.115 19.222 19.000 0.178 0.000 1.138 270 A HN 0.516 nan 8.150 nan 0.000 0.526 271 S N -0.725 115.406 115.700 0.719 0.000 2.526 271 S HA 0.890 5.360 4.470 -0.000 0.000 0.293 271 S C -0.533 174.253 174.600 0.311 0.000 1.092 271 S CA -0.014 58.552 58.200 0.610 0.000 0.980 271 S CB 1.870 65.359 63.200 0.481 0.000 1.048 271 S HN 1.503 nan 8.310 nan 0.000 0.483 272 A N 2.266 125.077 122.820 -0.016 0.000 2.604 272 A HA 0.769 5.089 4.320 -0.000 0.000 0.295 272 A C -1.409 175.853 177.584 -0.537 0.000 1.067 272 A CA -0.832 50.866 52.037 -0.565 0.000 0.683 272 A CB 0.992 19.153 19.000 -1.399 0.000 1.281 272 A HN 0.873 nan 8.150 nan 0.000 0.407 273 I N 1.149 121.346 120.570 -0.622 0.000 2.474 273 I HA 0.409 4.579 4.170 -0.000 0.000 0.294 273 I C -1.171 174.674 176.117 -0.453 0.000 1.005 273 I CA -0.662 60.332 61.300 -0.510 0.000 1.113 273 I CB 1.890 39.580 38.000 -0.517 0.000 1.289 273 I HN 0.465 nan 8.210 nan 0.000 0.436 274 I N 5.178 125.435 120.570 -0.521 0.000 2.330 274 I HA 0.171 4.341 4.170 -0.000 0.000 0.286 274 I C -0.258 175.510 176.117 -0.582 0.000 1.025 274 I CA -0.137 60.799 61.300 -0.606 0.000 1.197 274 I CB 0.624 38.085 38.000 -0.899 0.000 1.358 274 I HN 0.378 nan 8.210 nan 0.000 0.467 275 D N 6.776 127.032 120.400 -0.239 0.000 2.393 275 D HA 0.101 4.741 4.640 -0.000 0.000 0.232 275 D C 0.990 177.318 176.300 0.048 0.000 1.192 275 D CA -0.029 53.913 54.000 -0.096 0.000 0.882 275 D CB 0.747 41.550 40.800 0.006 0.000 1.038 275 D HN 0.313 nan 8.370 nan 0.000 0.499 276 F N 1.875 121.977 119.950 0.254 0.000 2.154 276 F HA -0.231 4.296 4.527 -0.000 0.000 0.301 276 F C 2.605 178.656 175.800 0.419 0.000 1.087 276 F CA 1.030 59.246 58.000 0.361 0.000 1.274 276 F CB -0.484 38.635 39.000 0.198 0.000 1.009 276 F HN 0.379 nan 8.300 nan 0.000 0.485 277 R N 0.919 121.671 120.500 0.421 0.000 2.249 277 R HA -0.136 4.204 4.340 -0.000 0.000 0.230 277 R C 1.520 177.941 176.300 0.203 0.000 1.121 277 R CA 1.453 57.733 56.100 0.301 0.000 0.997 277 R CB -0.726 29.692 30.300 0.197 0.000 0.867 277 R HN 0.225 nan 8.270 nan 0.000 0.465 278 K N -0.395 120.096 120.400 0.152 0.000 2.486 278 K HA -0.030 4.290 4.320 -0.000 0.000 0.194 278 K C 0.209 176.588 176.600 -0.369 0.000 1.033 278 K CA 0.791 56.998 56.287 -0.134 0.000 1.004 278 K CB 0.248 32.593 32.500 -0.259 0.000 0.798 278 K HN 0.331 nan 8.250 nan 0.000 0.495 279 Y N -1.895 118.494 120.300 0.148 0.000 2.499 279 Y HA 0.269 4.819 4.550 -0.000 0.000 0.253 279 Y C 0.067 175.876 175.900 -0.151 0.000 1.105 279 Y CA -0.631 57.483 58.100 0.023 0.000 1.240 279 Y CB 0.751 39.245 38.460 0.056 0.000 1.289 279 Y HN -0.182 nan 8.280 nan 0.000 0.534 280 F N -0.327 119.765 119.950 0.237 0.000 2.640 280 F HA 0.325 4.852 4.527 -0.000 0.000 0.324 280 F C 0.076 175.949 175.800 0.121 0.000 1.077 280 F CA -1.534 56.569 58.000 0.171 0.000 0.965 280 F CB 0.906 40.015 39.000 0.182 0.000 1.351 280 F HN -0.290 nan 8.300 nan 0.000 0.487 281 N N 1.343 120.222 118.700 0.298 0.000 2.555 281 N HA 0.417 5.157 4.740 -0.000 0.000 0.244 281 N C -0.007 175.620 175.510 0.194 0.000 1.114 281 N CA 0.916 54.077 53.050 0.186 0.000 0.963 281 N CB 0.033 38.601 38.487 0.134 0.000 1.276 281 N HN 0.901 nan 8.380 nan 0.000 0.510 282 G N 2.819 111.734 108.800 0.191 0.000 2.582 282 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.222 282 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.222 282 G C -1.047 173.981 174.900 0.214 0.000 1.311 282 G CA -0.753 44.453 45.100 0.177 0.000 0.915 282 G HN 0.552 nan 8.290 nan 0.000 0.528 283 D N -0.422 120.091 120.400 0.189 0.000 2.358 283 D HA 0.386 5.026 4.640 -0.000 0.000 0.244 283 D C 0.592 176.893 176.300 0.002 0.000 1.163 283 D CA -0.236 53.866 54.000 0.169 0.000 0.945 283 D CB 1.378 42.300 40.800 0.204 0.000 1.152 283 D HN 0.467 nan 8.370 nan 0.000 0.451 284 L N 2.119 123.236 121.223 -0.177 0.000 2.363 284 L HA 0.092 4.432 4.340 -0.000 0.000 0.286 284 L C -0.302 176.389 176.870 -0.298 0.000 1.106 284 L CA -0.152 54.391 54.840 -0.495 0.000 0.859 284 L CB -0.274 41.211 42.059 -0.956 0.000 1.223 284 L HN 0.137 nan 8.230 nan 0.000 0.446 285 D N 5.009 125.286 120.400 -0.205 0.000 2.380 285 D HA 0.151 4.791 4.640 -0.000 0.000 0.230 285 D C 0.240 176.441 176.300 -0.166 0.000 1.154 285 D CA 0.024 53.930 54.000 -0.157 0.000 0.859 285 D CB 0.559 41.339 40.800 -0.034 0.000 1.045 285 D HN 0.600 nan 8.370 nan 0.000 0.495 286 L N 3.394 124.505 121.223 -0.187 0.000 2.965 286 L HA 0.105 4.445 4.340 -0.000 0.000 0.254 286 L C 1.789 178.514 176.870 -0.241 0.000 1.220 286 L CA -0.207 54.532 54.840 -0.168 0.000 1.023 286 L CB 0.104 42.094 42.059 -0.114 0.000 1.355 286 L HN 0.307 nan 8.230 nan 0.000 0.545 287 T N -1.009 113.306 114.554 -0.398 0.000 2.653 287 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 287 T C 1.299 175.602 174.700 -0.662 0.000 1.035 287 T CA 1.572 63.263 62.100 -0.681 0.000 1.154 287 T CB -0.174 67.914 68.868 -1.300 0.000 0.862 287 T HN 0.393 nan 8.240 nan 0.000 0.441 288 H N -0.282 118.645 119.070 -0.239 0.000 2.581 288 H HA 0.643 5.199 4.556 -0.000 0.000 0.275 288 H C 0.655 175.929 175.328 -0.090 0.000 1.126 288 H CA -0.463 55.503 56.048 -0.136 0.000 1.097 288 H CB -0.210 29.505 29.762 -0.079 0.000 1.626 288 H HN 0.325 nan 8.280 nan 0.000 0.565 289 A N 2.163 124.968 122.820 -0.025 0.000 2.366 289 A HA 0.399 4.719 4.320 -0.000 0.000 0.249 289 A C -1.975 175.586 177.584 -0.037 0.000 1.084 289 A CA -0.950 51.069 52.037 -0.030 0.000 0.794 289 A CB 0.170 19.130 19.000 -0.066 0.000 1.034 289 A HN 0.032 nan 8.150 nan 0.000 0.491 290 P HA 0.259 nan 4.420 nan 0.000 0.274 290 P C -0.132 177.120 177.300 -0.080 0.000 1.237 290 P CA -0.305 62.763 63.100 -0.053 0.000 0.793 290 P CB 0.779 32.448 31.700 -0.052 0.000 0.977 291 S N -0.135 115.508 115.700 -0.096 0.000 2.617 291 S HA 0.239 4.709 4.470 -0.000 0.000 0.269 291 S C -0.178 174.295 174.600 -0.212 0.000 1.292 291 S CA -0.441 57.683 58.200 -0.126 0.000 1.010 291 S CB -0.134 62.998 63.200 -0.113 0.000 0.944 291 S HN 0.504 nan 8.310 nan 0.000 0.536 292 D N 0.268 120.481 120.400 -0.311 0.000 2.708 292 D HA -0.117 4.523 4.640 -0.000 0.000 0.236 292 D C 0.320 176.354 176.300 -0.443 0.000 1.146 292 D CA 1.220 54.780 54.000 -0.733 0.000 0.662 292 D CB -1.860 38.398 40.800 -0.903 0.000 1.059 292 D HN 0.480 nan 8.370 nan 0.000 0.428 293 S N -1.201 114.407 115.700 -0.153 0.000 2.524 293 S HA 0.280 4.750 4.470 -0.000 0.000 0.222 293 S C 0.975 175.611 174.600 0.060 0.000 1.040 293 S CA -0.081 58.091 58.200 -0.046 0.000 0.915 293 S CB 1.320 64.490 63.200 -0.051 0.000 0.831 293 S HN 0.331 nan 8.310 nan 0.000 0.492 294 I N 2.675 123.309 120.570 0.107 0.000 2.499 294 I HA 0.387 4.557 4.170 -0.000 0.000 0.288 294 I C -0.844 175.398 176.117 0.210 0.000 1.048 294 I CA -0.638 60.732 61.300 0.117 0.000 1.062 294 I CB 2.207 40.201 38.000 -0.010 0.000 1.238 294 I HN 0.165 nan 8.210 nan 0.000 0.426 295 E N 5.688 125.991 120.200 0.173 0.000 2.299 295 E HA 0.574 4.924 4.350 -0.000 0.000 0.265 295 E C -1.590 175.028 176.600 0.030 0.000 0.911 295 E CA -0.871 55.561 56.400 0.054 0.000 0.789 295 E CB 2.260 31.944 29.700 -0.028 0.000 1.246 295 E HN 0.516 nan 8.360 nan 0.000 0.427 296 Y N -0.254 119.949 120.300 -0.162 0.000 2.393 296 Y HA 0.639 5.189 4.550 -0.000 0.000 0.341 296 Y C -1.375 174.329 175.900 -0.327 0.000 0.988 296 Y CA -1.054 56.906 58.100 -0.234 0.000 1.078 296 Y CB 1.664 40.108 38.460 -0.026 0.000 1.203 296 Y HN 0.351 nan 8.280 nan 0.000 0.453 297 D N 4.624 124.816 120.400 -0.346 0.000 2.433 297 D HA 0.634 5.274 4.640 -0.000 0.000 0.236 297 D C -0.900 175.280 176.300 -0.199 0.000 1.026 297 D CA -0.396 53.409 54.000 -0.325 0.000 0.884 297 D CB 2.856 43.523 40.800 -0.223 0.000 1.384 297 D HN 0.668 nan 8.370 nan 0.000 0.477 298 L N 0.193 121.329 121.223 -0.145 0.000 2.393 298 L HA 0.727 5.067 4.340 -0.000 0.000 0.260 298 L C -0.653 176.172 176.870 -0.076 0.000 1.002 298 L CA -1.173 53.634 54.840 -0.055 0.000 0.818 298 L CB 2.164 44.201 42.059 -0.036 0.000 1.369 298 L HN 0.417 nan 8.230 nan 0.000 0.412 299 A N 3.312 126.100 122.820 -0.052 0.000 2.273 299 A HA 0.827 5.147 4.320 -0.000 0.000 0.315 299 A C -0.946 176.583 177.584 -0.091 0.000 1.256 299 A CA -0.354 51.650 52.037 -0.054 0.000 0.851 299 A CB 0.558 19.549 19.000 -0.017 0.000 1.172 299 A HN 0.593 nan 8.150 nan 0.000 0.508 300 L N 2.134 123.302 121.223 -0.093 0.000 2.362 300 L HA 0.376 4.716 4.340 -0.000 0.000 0.271 300 L C 0.910 177.735 176.870 -0.074 0.000 1.002 300 L CA -0.839 53.935 54.840 -0.110 0.000 0.818 300 L CB 1.997 43.986 42.059 -0.116 0.000 1.298 300 L HN 0.723 nan 8.230 nan 0.000 0.420 301 Q N 0.820 120.577 119.800 -0.072 0.000 2.297 301 Q HA 0.103 4.443 4.340 -0.000 0.000 0.204 301 Q C -0.212 175.767 176.000 -0.035 0.000 0.962 301 Q CA 0.880 56.657 55.803 -0.044 0.000 0.879 301 Q CB 0.177 28.892 28.738 -0.038 0.000 0.947 301 Q HN 0.553 nan 8.270 nan 0.000 0.462 302 N N -0.053 118.623 118.700 -0.042 0.000 2.416 302 N HA 0.094 4.834 4.740 -0.000 0.000 0.276 302 N C -1.218 174.273 175.510 -0.033 0.000 1.261 302 N CA -0.446 52.587 53.050 -0.028 0.000 0.790 302 N CB 1.486 39.962 38.487 -0.017 0.000 1.554 302 N HN -0.035 nan 8.380 nan 0.000 0.481 303 Q N 1.244 121.031 119.800 -0.022 0.000 2.296 303 Q HA 0.145 4.485 4.340 -0.000 0.000 0.263 303 Q C -1.183 174.810 176.000 -0.011 0.000 1.026 303 Q CA 0.256 56.046 55.803 -0.022 0.000 0.912 303 Q CB 0.316 29.047 28.738 -0.013 0.000 1.198 303 Q HN 0.376 nan 8.270 nan 0.000 0.407 304 D N 2.637 123.023 120.400 -0.023 0.000 2.614 304 D HA 0.385 5.025 4.640 -0.000 0.000 0.264 304 D C -0.879 175.413 176.300 -0.014 0.000 1.092 304 D CA -0.660 53.339 54.000 -0.003 0.000 1.071 304 D CB 1.050 41.844 40.800 -0.010 0.000 1.443 304 D HN 0.446 nan 8.370 nan 0.000 0.528 305 N N -0.226 118.484 118.700 0.018 0.000 2.430 305 N HA 0.413 5.153 4.740 -0.000 0.000 0.292 305 N C -0.770 174.581 175.510 -0.265 0.000 1.051 305 N CA -0.329 52.686 53.050 -0.058 0.000 0.917 305 N CB 1.917 40.501 38.487 0.162 0.000 1.164 305 N HN 0.075 nan 8.380 nan 0.000 0.484 306 V N 2.690 122.301 119.914 -0.505 0.000 2.547 306 V HA 0.431 4.551 4.120 -0.000 0.000 0.299 306 V C -0.963 174.585 176.094 -0.909 0.000 1.040 306 V CA -0.623 61.376 62.300 -0.501 0.000 0.913 306 V CB 0.775 32.443 31.823 -0.259 0.000 0.992 306 V HN 0.477 nan 8.190 nan 0.000 0.449 307 Y N 1.693 121.726 120.300 -0.444 0.000 2.350 307 Y HA 0.577 5.127 4.550 -0.000 0.000 0.338 307 Y C 0.305 175.922 175.900 -0.471 0.000 0.961 307 Y CA -0.452 57.298 58.100 -0.583 0.000 1.100 307 Y CB 2.244 40.017 38.460 -1.145 0.000 1.179 307 Y HN 0.549 nan 8.280 nan 0.000 0.454 308 S N 4.993 120.579 115.700 -0.190 0.000 2.530 308 S HA 0.513 4.983 4.470 -0.000 0.000 0.322 308 S C -1.321 173.073 174.600 -0.343 0.000 1.085 308 S CA -0.625 57.367 58.200 -0.346 0.000 1.096 308 S CB 0.282 63.181 63.200 -0.501 0.000 0.988 308 S HN 0.712 nan 8.310 nan 0.000 0.466 309 L N 6.368 127.441 121.223 -0.250 0.000 2.262 309 L HA 0.546 4.886 4.340 -0.000 0.000 0.288 309 L C -1.575 175.190 176.870 -0.175 0.000 1.035 309 L CA -0.774 54.003 54.840 -0.106 0.000 0.820 309 L CB 0.264 42.352 42.059 0.048 0.000 1.204 309 L HN 0.688 nan 8.230 nan 0.000 0.424 310 Y N 4.215 124.558 120.300 0.073 0.000 2.383 310 Y HA 0.243 4.793 4.550 -0.000 0.000 0.344 310 Y C 0.269 176.174 175.900 0.008 0.000 0.986 310 Y CA -0.459 57.696 58.100 0.092 0.000 1.175 310 Y CB 1.276 39.809 38.460 0.123 0.000 1.152 310 Y HN 0.211 nan 8.280 nan 0.000 0.511 311 V N 4.750 124.783 119.914 0.197 0.000 2.299 311 V HA 0.281 4.401 4.120 -0.000 0.000 0.255 311 V C -0.059 176.095 176.094 0.100 0.000 1.100 311 V CA -0.076 62.282 62.300 0.097 0.000 0.938 311 V CB -0.439 31.449 31.823 0.108 0.000 1.139 311 V HN 0.794 nan 8.190 nan 0.000 0.490 312 S N 3.454 119.127 115.700 -0.044 0.000 2.709 312 S HA 0.925 5.395 4.470 -0.000 0.000 0.302 312 S C -1.015 173.549 174.600 -0.059 0.000 1.127 312 S CA -0.612 57.473 58.200 -0.192 0.000 0.905 312 S CB 2.138 64.973 63.200 -0.608 0.000 1.151 312 S HN 0.689 nan 8.310 nan 0.000 0.510 313 Y N -2.232 117.957 120.300 -0.185 0.000 2.625 313 Y HA 0.877 5.427 4.550 -0.000 0.000 0.338 313 Y C -1.463 174.359 175.900 -0.129 0.000 1.123 313 Y CA -1.256 56.772 58.100 -0.120 0.000 1.046 313 Y CB 0.578 39.010 38.460 -0.047 0.000 1.299 313 Y HN 0.364 nan 8.280 nan 0.000 0.464 314 V N 2.571 122.529 119.914 0.073 0.000 2.841 314 V HA 0.427 4.547 4.120 -0.000 0.000 0.310 314 V C -0.762 175.388 176.094 0.093 0.000 1.090 314 V CA -1.025 61.261 62.300 -0.023 0.000 0.930 314 V CB 2.194 33.962 31.823 -0.090 0.000 1.014 314 V HN 0.751 nan 8.190 nan 0.000 0.425 315 L N 5.991 127.272 121.223 0.096 0.000 2.262 315 L HA 0.381 4.721 4.340 -0.000 0.000 0.288 315 L C -1.199 175.682 176.870 0.019 0.000 1.035 315 L CA -1.463 53.459 54.840 0.136 0.000 0.820 315 L CB 1.796 44.025 42.059 0.283 0.000 1.204 315 L HN 0.493 nan 8.230 nan 0.000 0.424 316 P HA -0.180 nan 4.420 nan 0.000 0.221 316 P C 0.392 177.387 177.300 -0.510 0.000 1.145 316 P CA 1.411 64.273 63.100 -0.397 0.000 0.795 316 P CB 0.088 31.417 31.700 -0.619 0.000 0.775 317 Y N -2.879 117.487 120.300 0.109 0.000 2.699 317 Y HA 0.214 4.764 4.550 0.000 0.000 0.282 317 Y C 1.914 177.892 175.900 0.130 0.000 1.058 317 Y CA -1.044 57.117 58.100 0.102 0.000 1.194 317 Y CB -0.498 37.999 38.460 0.062 0.000 1.193 317 Y HN -0.218 nan 8.280 nan 0.000 0.562 318 Y N 1.547 121.910 120.300 0.105 0.000 2.002 318 Y HA -0.426 4.124 4.550 -0.000 0.000 0.268 318 Y C 1.785 177.764 175.900 0.131 0.000 1.177 318 Y CA 2.311 60.467 58.100 0.094 0.000 1.111 318 Y CB -0.102 38.375 38.460 0.028 0.000 0.952 318 Y HN 0.220 nan 8.280 nan 0.000 0.491 319 D N -0.127 120.458 120.400 0.309 0.000 2.103 319 D HA -0.253 4.387 4.640 -0.000 0.000 0.190 319 D C 2.191 178.531 176.300 0.066 0.000 0.997 319 D CA 2.031 56.145 54.000 0.190 0.000 0.833 319 D CB -0.745 40.192 40.800 0.228 0.000 0.961 319 D HN 0.569 nan 8.370 nan 0.000 0.447 320 Q N -0.012 119.849 119.800 0.102 0.000 2.096 320 Q HA -0.174 4.166 4.340 -0.000 0.000 0.208 320 Q C 2.592 178.599 176.000 0.012 0.000 0.993 320 Q CA 1.008 56.844 55.803 0.056 0.000 0.862 320 Q CB -0.339 28.440 28.738 0.068 0.000 0.915 320 Q HN 0.351 nan 8.270 nan 0.000 0.416 321 L N 0.053 121.279 121.223 0.005 0.000 2.191 321 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 321 L C 2.455 179.272 176.870 -0.089 0.000 1.103 321 L CA 0.673 55.491 54.840 -0.036 0.000 0.769 321 L CB -0.582 41.454 42.059 -0.037 0.000 0.908 321 L HN 0.233 nan 8.230 nan 0.000 0.438 322 A N 0.220 122.955 122.820 -0.140 0.000 1.978 322 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 322 A C 2.597 180.145 177.584 -0.061 0.000 1.170 322 A CA 1.599 53.552 52.037 -0.140 0.000 0.636 322 A CB -0.617 18.303 19.000 -0.133 0.000 0.810 322 A HN 0.422 nan 8.150 nan 0.000 0.448 323 A N -0.334 122.464 122.820 -0.036 0.000 1.909 323 A HA 0.093 4.413 4.320 -0.000 0.000 0.221 323 A C 1.780 179.353 177.584 -0.017 0.000 1.223 323 A CA 2.327 54.353 52.037 -0.019 0.000 0.658 323 A CB -1.810 17.183 19.000 -0.012 0.000 0.831 323 A HN 1.553 nan 8.150 nan 0.000 0.462 324 L N 0.000 121.211 121.223 -0.020 0.000 2.949 324 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 324 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 324 L CB 0.000 42.051 42.059 -0.012 0.000 0.961 324 L HN 0.000 nan 8.230 nan 0.000 0.502