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 2x5s_1_A DATA FIRST_RESID 1 DATA SEQUENCE VMKALILAGG SGERFWPLST PETPKQFLKL FGNKSLMRWT FERVLEEMDP DATA SEQUENCE KDVIVVTHKD YVERTKKELP ELPDENIIAE PMKKNTAPAC FIGTKLADDD DATA SEQUENCE EPVLVLPADH RIPDTKKFWK TVKKALDALE KYDGLFTFGI VPTRPETGYG DATA SEQUENCE YIEIGEELEE GVHKVAQFRE KPDLETAKKF VESGRFLWNS GMFLWKAREF DATA SEQUENCE IEEVKVCEPS IYENLKDVDP RNFEELKKAY EKVPSISVDY AVMEKSKKVR DATA SEQUENCE VVKADFEWSD LGNWSSVREI EGYTEESDEV ILVDSDRVFV KTHNKPIAVV DATA SEQUENCE GLSDVIVIDT PNGILICKEE YAQKVREVVK KLF 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.107 176.094 0.021 0.000 1.182 1 V CA 0.000 62.309 62.300 0.015 0.000 1.235 1 V CB 0.000 31.829 31.823 0.010 0.000 1.184 2 M N 2.180 121.797 119.600 0.030 0.000 2.462 2 M HA 0.373 4.967 4.480 0.190 0.000 0.275 2 M C -2.360 173.970 176.300 0.050 0.000 0.978 2 M CA -0.316 55.009 55.300 0.041 0.000 0.852 2 M CB 1.766 34.395 32.600 0.049 0.000 1.925 2 M HN 0.219 nan 8.290 nan 0.000 0.545 3 K N 2.337 122.766 120.400 0.049 0.000 2.156 3 K HA 0.877 5.311 4.320 0.190 0.000 0.250 3 K C -0.834 175.794 176.600 0.047 0.000 0.955 3 K CA -0.513 55.805 56.287 0.053 0.000 0.855 3 K CB 2.173 34.705 32.500 0.053 0.000 1.101 3 K HN 0.725 nan 8.250 nan 0.000 0.434 4 A N 2.306 125.165 122.820 0.065 0.000 2.318 4 A HA 0.525 4.959 4.320 0.190 0.000 0.317 4 A C -1.252 176.362 177.584 0.050 0.000 1.159 4 A CA -0.678 51.392 52.037 0.056 0.000 0.799 4 A CB 0.632 19.697 19.000 0.108 0.000 1.194 4 A HN 0.470 nan 8.150 nan 0.000 0.479 5 L N 4.260 125.490 121.223 0.012 0.000 2.294 5 L HA 0.595 5.049 4.340 0.190 0.000 0.283 5 L C -0.954 175.931 176.870 0.025 0.000 1.015 5 L CA -0.389 54.469 54.840 0.031 0.000 0.831 5 L CB 0.423 42.496 42.059 0.025 0.000 1.217 5 L HN 0.582 nan 8.230 nan 0.000 0.420 6 I N 6.213 126.811 120.570 0.047 0.000 2.325 6 I HA 0.247 4.531 4.170 0.190 0.000 0.291 6 I C -0.405 175.731 176.117 0.031 0.000 1.019 6 I CA -0.407 60.909 61.300 0.027 0.000 1.302 6 I CB 0.967 38.992 38.000 0.042 0.000 1.401 6 I HN 0.474 nan 8.210 nan 0.000 0.485 7 L N 6.951 128.187 121.223 0.022 0.000 2.260 7 L HA 0.535 4.989 4.340 0.190 0.000 0.289 7 L C 0.338 177.213 176.870 0.008 0.000 1.057 7 L CA -0.376 54.493 54.840 0.049 0.000 0.811 7 L CB 1.034 43.143 42.059 0.082 0.000 1.184 7 L HN 0.648 nan 8.230 nan 0.000 0.429 8 A N 3.349 126.178 122.820 0.016 0.000 2.644 8 A HA 0.803 5.237 4.320 0.190 0.000 0.343 8 A C 0.126 177.705 177.584 -0.008 0.000 1.324 8 A CA -0.257 51.748 52.037 -0.054 0.000 0.846 8 A CB 0.627 19.572 19.000 -0.092 0.000 1.128 8 A HN 0.798 nan 8.150 nan 0.000 0.484 9 G N -0.292 108.501 108.800 -0.011 0.000 2.632 9 G HA2 0.798 4.872 3.960 0.190 0.000 0.292 9 G HA3 0.798 4.872 3.960 0.190 0.000 0.292 9 G C -0.457 174.457 174.900 0.024 0.000 1.465 9 G CA 0.154 45.278 45.100 0.039 0.000 0.824 9 G HN 1.983 nan 8.290 nan 0.000 0.509 10 G N -0.990 107.831 108.800 0.035 0.000 2.312 10 G HA2 0.488 4.562 3.960 0.190 0.000 0.322 10 G HA3 0.488 4.562 3.960 0.190 0.000 0.322 10 G C -0.479 174.445 174.900 0.040 0.000 1.645 10 G CA 0.167 45.296 45.100 0.048 0.000 0.919 10 G HN 1.472 nan 8.290 nan 0.000 0.699 11 S N -0.232 115.510 115.700 0.071 0.000 2.549 11 S HA 0.510 5.094 4.470 0.190 0.000 0.279 11 S C 1.526 176.184 174.600 0.095 0.000 1.321 11 S CA 0.774 59.023 58.200 0.081 0.000 1.054 11 S CB 0.735 63.988 63.200 0.089 0.000 0.899 11 S HN 1.842 nan 8.310 nan 0.000 0.497 12 G N 3.102 111.965 108.800 0.105 0.000 3.448 12 G HA2 0.098 4.172 3.960 0.190 0.000 0.261 12 G HA3 0.098 4.172 3.960 0.190 0.000 0.261 12 G C 1.072 176.100 174.900 0.213 0.000 1.173 12 G CA 0.005 45.201 45.100 0.160 0.000 0.835 12 G HN 0.896 nan 8.290 nan 0.000 0.534 13 E N 0.734 121.032 120.200 0.163 0.000 2.160 13 E HA -0.182 4.282 4.350 0.190 0.000 0.195 13 E C 1.877 178.561 176.600 0.141 0.000 0.991 13 E CA 0.481 56.980 56.400 0.165 0.000 0.810 13 E CB -0.240 29.529 29.700 0.115 0.000 0.742 13 E HN 0.372 nan 8.360 nan 0.000 0.466 14 R N -0.486 120.022 120.500 0.013 0.000 2.323 14 R HA 0.072 4.526 4.340 0.190 0.000 0.198 14 R C 0.536 176.516 176.300 -0.534 0.000 0.988 14 R CA 0.427 56.406 56.100 -0.201 0.000 1.041 14 R CB 0.008 30.109 30.300 -0.331 0.000 0.926 14 R HN 0.195 nan 8.270 nan 0.000 0.476 15 F N -1.285 118.563 119.950 -0.170 0.000 2.647 15 F HA 0.140 4.779 4.527 0.187 0.000 0.300 15 F C 0.478 176.400 175.800 0.204 0.000 1.106 15 F CA -1.115 56.635 58.000 -0.417 0.000 1.313 15 F CB -0.009 38.623 39.000 -0.614 0.000 1.007 15 F HN 0.042 nan 8.300 nan 0.000 0.536 16 W N 5.219 126.685 121.300 0.276 0.000 2.223 16 W HA 0.126 4.898 4.660 0.187 0.000 0.334 16 W C -1.708 175.091 176.519 0.468 0.000 1.334 16 W CA -1.337 56.193 57.345 0.308 0.000 1.246 16 W CB 0.866 30.441 29.460 0.191 0.000 1.184 16 W HN -0.144 nan 8.180 nan 0.000 0.563 17 P HA -0.083 nan 4.420 nan 0.000 0.257 17 P C 1.091 178.145 177.300 -0.410 0.000 1.281 17 P CA 0.373 62.693 63.100 -1.301 0.000 0.826 17 P CB 0.329 31.083 31.700 -1.577 0.000 1.237 18 L N 0.815 122.071 121.223 0.056 0.000 2.023 18 L HA 0.031 4.485 4.340 0.190 0.000 0.205 18 L C 1.040 177.956 176.870 0.077 0.000 1.073 18 L CA 1.447 56.357 54.840 0.117 0.000 0.745 18 L CB -1.004 41.239 42.059 0.305 0.000 0.900 18 L HN -0.052 nan 8.230 nan 0.000 0.435 19 S N -0.852 114.937 115.700 0.148 0.000 2.565 19 S HA 0.333 4.917 4.470 0.190 0.000 0.274 19 S C 0.350 175.077 174.600 0.212 0.000 1.309 19 S CA -0.410 57.884 58.200 0.157 0.000 1.043 19 S CB 0.401 63.714 63.200 0.188 0.000 0.939 19 S HN 0.398 nan 8.310 nan 0.000 0.504 20 T N 3.192 117.852 114.554 0.176 0.000 2.726 20 T HA 0.277 4.741 4.350 0.190 0.000 0.294 20 T C -1.463 173.384 174.700 0.244 0.000 1.013 20 T CA -1.068 61.161 62.100 0.216 0.000 0.996 20 T CB -0.045 68.890 68.868 0.112 0.000 1.016 20 T HN 0.605 nan 8.240 nan 0.000 0.529 21 P HA 0.029 nan 4.420 nan 0.000 0.219 21 P C 0.798 178.187 177.300 0.149 0.000 1.154 21 P CA 0.989 64.238 63.100 0.248 0.000 0.826 21 P CB 0.281 32.107 31.700 0.210 0.000 0.795 22 E N -0.518 119.736 120.200 0.090 0.000 2.476 22 E HA 0.094 4.558 4.350 0.190 0.000 0.196 22 E C 0.115 176.783 176.600 0.113 0.000 1.029 22 E CA 0.131 56.587 56.400 0.094 0.000 0.896 22 E CB -0.288 29.454 29.700 0.070 0.000 1.012 22 E HN 0.159 nan 8.360 nan 0.000 0.475 23 T N 4.113 118.732 114.554 0.108 0.000 2.908 23 T HA 0.087 4.551 4.350 0.190 0.000 0.301 23 T C -2.412 172.318 174.700 0.050 0.000 1.019 23 T CA -0.739 61.415 62.100 0.090 0.000 1.152 23 T CB 0.590 69.516 68.868 0.097 0.000 0.966 23 T HN -0.024 nan 8.240 nan 0.000 0.540 24 P HA 0.245 nan 4.420 nan 0.000 0.281 24 P C 0.645 177.890 177.300 -0.092 0.000 1.252 24 P CA -0.580 62.436 63.100 -0.140 0.000 0.778 24 P CB 0.755 32.183 31.700 -0.454 0.000 0.895 25 K N 3.257 123.598 120.400 -0.098 0.000 2.152 25 K HA -0.211 4.223 4.320 0.190 0.000 0.206 25 K C 1.770 178.260 176.600 -0.185 0.000 1.048 25 K CA 1.294 57.522 56.287 -0.099 0.000 0.933 25 K CB -0.015 32.461 32.500 -0.041 0.000 0.721 25 K HN 0.468 nan 8.250 nan 0.000 0.447 26 Q N -0.180 119.439 119.800 -0.303 0.000 2.364 26 Q HA -0.168 4.286 4.340 0.190 0.000 0.209 26 Q C 0.983 176.717 176.000 -0.442 0.000 0.977 26 Q CA 1.352 56.912 55.803 -0.405 0.000 0.885 26 Q CB -0.210 28.212 28.738 -0.527 0.000 0.941 26 Q HN 0.347 nan 8.270 nan 0.000 0.464 27 F N 0.905 120.780 119.950 -0.125 0.000 2.765 27 F HA 0.326 4.967 4.527 0.190 0.000 0.302 27 F C 0.833 176.573 175.800 -0.100 0.000 1.111 27 F CA -0.481 57.455 58.000 -0.107 0.000 1.359 27 F CB 0.123 39.054 39.000 -0.116 0.000 1.097 27 F HN -0.109 nan 8.300 nan 0.000 0.577 28 L N 1.227 122.444 121.223 -0.009 0.000 2.426 28 L HA 0.099 4.553 4.340 0.190 0.000 0.271 28 L C 0.691 177.524 176.870 -0.061 0.000 1.169 28 L CA 0.100 54.890 54.840 -0.083 0.000 0.836 28 L CB 0.518 42.415 42.059 -0.269 0.000 1.112 28 L HN -0.019 nan 8.230 nan 0.000 0.465 29 K N 4.863 125.237 120.400 -0.044 0.000 2.559 29 K HA 0.218 4.651 4.320 0.190 0.000 0.236 29 K C 0.806 177.367 176.600 -0.064 0.000 1.185 29 K CA -0.172 56.117 56.287 0.003 0.000 1.157 29 K CB 0.481 32.996 32.500 0.025 0.000 1.782 29 K HN 0.602 nan 8.250 nan 0.000 0.419 30 L N 0.461 121.570 121.223 -0.189 0.000 2.201 30 L HA 0.009 4.463 4.340 0.190 0.000 0.212 30 L C 0.052 176.494 176.870 -0.714 0.000 1.105 30 L CA 1.135 55.664 54.840 -0.519 0.000 0.775 30 L CB -0.000 41.587 42.059 -0.785 0.000 0.913 30 L HN 0.271 nan 8.230 nan 0.000 0.440 31 F N -1.187 118.840 119.950 0.128 0.000 2.561 31 F HA 0.500 5.137 4.527 0.184 0.000 0.313 31 F C 0.993 176.996 175.800 0.340 0.000 1.126 31 F CA -1.011 57.075 58.000 0.143 0.000 0.918 31 F CB 1.515 40.484 39.000 -0.051 0.000 1.199 31 F HN -0.077 nan 8.300 nan 0.000 0.444 32 G N 2.843 111.901 108.800 0.430 0.000 2.321 32 G HA2 -0.417 3.657 3.960 0.190 0.000 0.287 32 G HA3 -0.417 3.657 3.960 0.190 0.000 0.287 32 G C 0.637 175.716 174.900 0.298 0.000 1.018 32 G CA 0.737 46.085 45.100 0.414 0.000 0.855 32 G HN 1.088 nan 8.290 nan 0.000 0.507 33 N N -1.682 117.134 118.700 0.194 0.000 2.708 33 N HA -0.188 4.666 4.740 0.190 0.000 0.249 33 N C 0.067 175.592 175.510 0.026 0.000 1.097 33 N CA 2.148 55.252 53.050 0.091 0.000 0.710 33 N CB -0.630 37.890 38.487 0.055 0.000 1.032 33 N HN 0.912 nan 8.380 nan 0.000 0.551 34 K N -0.334 120.098 120.400 0.054 0.000 2.422 34 K HA 0.394 4.828 4.320 0.190 0.000 0.251 34 K C -0.096 176.481 176.600 -0.038 0.000 0.933 34 K CA -0.571 55.597 56.287 -0.197 0.000 0.798 34 K CB 1.604 33.582 32.500 -0.869 0.000 1.238 34 K HN 0.248 nan 8.250 nan 0.000 0.428 35 S N 1.991 117.652 115.700 -0.064 0.000 2.584 35 S HA 0.117 4.701 4.470 0.190 0.000 0.270 35 S C 1.477 176.150 174.600 0.123 0.000 1.346 35 S CA -0.501 57.724 58.200 0.041 0.000 1.018 35 S CB 0.367 63.598 63.200 0.051 0.000 0.899 35 S HN 0.608 nan 8.310 nan 0.000 0.542 36 L N 1.218 122.517 121.223 0.127 0.000 2.042 36 L HA -0.158 4.295 4.340 0.190 0.000 0.210 36 L C 2.774 179.698 176.870 0.090 0.000 1.076 36 L CA 1.922 56.857 54.840 0.158 0.000 0.749 36 L CB -0.554 41.513 42.059 0.014 0.000 0.893 36 L HN 0.802 nan 8.230 nan 0.000 0.432 37 M N -0.359 119.220 119.600 -0.034 0.000 2.132 37 M HA -0.232 4.361 4.480 0.190 0.000 0.263 37 M C 2.451 178.761 176.300 0.016 0.000 1.065 37 M CA 1.556 56.818 55.300 -0.063 0.000 1.122 37 M CB -0.026 32.454 32.600 -0.200 0.000 1.365 37 M HN 0.053 nan 8.290 nan 0.000 0.411 38 R N -0.145 120.346 120.500 -0.015 0.000 2.073 38 R HA -0.179 4.275 4.340 0.190 0.000 0.234 38 R C 1.593 177.885 176.300 -0.013 0.000 1.134 38 R CA 2.397 58.471 56.100 -0.044 0.000 0.952 38 R CB -1.167 29.022 30.300 -0.185 0.000 0.850 38 R HN 0.574 nan 8.270 nan 0.000 0.433 39 W N 0.078 121.395 121.300 0.029 0.000 2.321 39 W HA -0.196 4.581 4.660 0.196 0.000 0.306 39 W C 2.273 178.769 176.519 -0.039 0.000 1.217 39 W CA 1.793 59.134 57.345 -0.007 0.000 1.257 39 W CB -0.556 28.885 29.460 -0.031 0.000 1.145 39 W HN 0.137 nan 8.180 nan 0.000 0.509 40 T N 0.004 114.673 114.554 0.191 0.000 2.777 40 T HA -0.236 4.228 4.350 0.190 0.000 0.266 40 T C 1.408 176.164 174.700 0.094 0.000 1.040 40 T CA 1.311 63.440 62.100 0.048 0.000 1.141 40 T CB -0.711 68.150 68.868 -0.011 0.000 0.868 40 T HN 0.029 nan 8.240 nan 0.000 0.444 41 F N 2.194 122.134 119.950 -0.015 0.000 2.102 41 F HA -0.079 4.561 4.527 0.189 0.000 0.298 41 F C 2.249 178.063 175.800 0.024 0.000 1.105 41 F CA 1.271 59.270 58.000 -0.001 0.000 1.239 41 F CB -0.374 38.617 39.000 -0.014 0.000 0.991 41 F HN 0.200 nan 8.300 nan 0.000 0.474 42 E N -0.266 119.965 120.200 0.052 0.000 2.110 42 E HA -0.278 4.186 4.350 0.190 0.000 0.193 42 E C 2.289 178.890 176.600 0.002 0.000 0.988 42 E CA 1.244 57.627 56.400 -0.028 0.000 0.804 42 E CB -0.319 29.406 29.700 0.041 0.000 0.745 42 E HN 0.408 nan 8.360 nan 0.000 0.458 43 R N 0.979 121.503 120.500 0.040 0.000 2.081 43 R HA -0.134 4.320 4.340 0.190 0.000 0.235 43 R C 2.144 178.580 176.300 0.227 0.000 1.131 43 R CA 1.251 57.377 56.100 0.043 0.000 0.960 43 R CB -0.231 29.948 30.300 -0.202 0.000 0.856 43 R HN 0.001 nan 8.270 nan 0.000 0.436 44 V N 1.324 121.320 119.914 0.138 0.000 2.453 44 V HA -0.173 4.061 4.120 0.190 0.000 0.247 44 V C 2.285 178.452 176.094 0.121 0.000 1.048 44 V CA 1.427 63.914 62.300 0.312 0.000 1.049 44 V CB -0.282 31.634 31.823 0.155 0.000 0.672 44 V HN 0.371 nan 8.190 nan 0.000 0.457 45 L N -0.076 121.058 121.223 -0.147 0.000 2.353 45 L HA -0.173 4.281 4.340 0.190 0.000 0.220 45 L C 2.513 179.291 176.870 -0.154 0.000 1.133 45 L CA 1.211 55.914 54.840 -0.230 0.000 0.798 45 L CB -0.592 41.254 42.059 -0.356 0.000 0.922 45 L HN 0.403 nan 8.230 nan 0.000 0.445 46 E N 0.839 120.995 120.200 -0.073 0.000 2.086 46 E HA -0.244 4.220 4.350 0.190 0.000 0.200 46 E C 1.761 178.161 176.600 -0.332 0.000 1.012 46 E CA 1.570 57.898 56.400 -0.121 0.000 0.812 46 E CB 0.170 29.882 29.700 0.020 0.000 0.743 46 E HN 0.324 nan 8.360 nan 0.000 0.453 47 E N -1.339 118.512 120.200 -0.582 0.000 2.539 47 E HA 0.218 4.682 4.350 0.190 0.000 0.215 47 E C 0.060 176.362 176.600 -0.496 0.000 0.965 47 E CA 0.082 56.002 56.400 -0.799 0.000 1.019 47 E CB 0.639 29.259 29.700 -1.801 0.000 1.059 47 E HN 0.302 nan 8.360 nan 0.000 0.496 48 M N 0.396 119.816 119.600 -0.299 0.000 2.591 48 M HA 0.291 4.885 4.480 0.190 0.000 0.306 48 M C -0.806 175.419 176.300 -0.125 0.000 1.190 48 M CA -0.987 54.214 55.300 -0.166 0.000 0.889 48 M CB 2.311 34.880 32.600 -0.051 0.000 1.728 48 M HN -0.279 nan 8.290 nan 0.000 0.458 49 D N 1.776 122.129 120.400 -0.078 0.000 2.304 49 D HA 0.254 5.008 4.640 0.190 0.000 0.250 49 D C -1.839 174.451 176.300 -0.016 0.000 1.107 49 D CA -1.510 52.461 54.000 -0.048 0.000 0.885 49 D CB 1.439 42.222 40.800 -0.028 0.000 1.192 49 D HN 0.151 nan 8.370 nan 0.000 0.436 50 P HA -0.169 nan 4.420 nan 0.000 0.217 50 P C 0.714 178.082 177.300 0.113 0.000 1.148 50 P CA 1.409 64.570 63.100 0.102 0.000 0.828 50 P CB 0.160 31.957 31.700 0.161 0.000 0.783 51 K N -0.696 119.745 120.400 0.068 0.000 2.211 51 K HA -0.122 4.312 4.320 0.190 0.000 0.204 51 K C 0.742 177.380 176.600 0.062 0.000 1.047 51 K CA 1.117 57.441 56.287 0.060 0.000 0.935 51 K CB -0.395 32.128 32.500 0.039 0.000 0.728 51 K HN 0.254 nan 8.250 nan 0.000 0.452 52 D N 0.436 120.871 120.400 0.059 0.000 2.340 52 D HA 0.035 4.789 4.640 0.190 0.000 0.217 52 D C -0.308 176.042 176.300 0.083 0.000 1.081 52 D CA 0.221 54.257 54.000 0.060 0.000 0.842 52 D CB 0.557 41.382 40.800 0.042 0.000 0.934 52 D HN -0.130 nan 8.370 nan 0.000 0.511 53 V N 1.765 121.747 119.914 0.113 0.000 2.398 53 V HA 0.338 4.571 4.120 0.190 0.000 0.286 53 V C 0.069 176.246 176.094 0.139 0.000 1.026 53 V CA -0.691 61.701 62.300 0.152 0.000 0.868 53 V CB 1.781 33.756 31.823 0.253 0.000 0.982 53 V HN -0.135 nan 8.190 nan 0.000 0.443 54 I N 5.023 125.661 120.570 0.113 0.000 2.404 54 I HA 0.437 4.721 4.170 0.190 0.000 0.293 54 I C -0.247 175.923 176.117 0.087 0.000 0.992 54 I CA -0.372 60.984 61.300 0.093 0.000 1.149 54 I CB 2.045 40.096 38.000 0.085 0.000 1.315 54 I HN 0.277 nan 8.210 nan 0.000 0.446 55 V N 7.122 127.077 119.914 0.069 0.000 2.370 55 V HA 0.379 4.613 4.120 0.190 0.000 0.283 55 V C -0.201 175.935 176.094 0.069 0.000 1.023 55 V CA -0.698 61.634 62.300 0.053 0.000 0.857 55 V CB 1.639 33.468 31.823 0.011 0.000 0.985 55 V HN 0.388 nan 8.190 nan 0.000 0.443 56 V N 4.860 124.824 119.914 0.084 0.000 2.347 56 V HA 0.668 4.902 4.120 0.190 0.000 0.280 56 V C 0.177 176.344 176.094 0.121 0.000 1.021 56 V CA 0.068 62.433 62.300 0.109 0.000 0.847 56 V CB 1.478 33.383 31.823 0.136 0.000 0.990 56 V HN 0.973 nan 8.190 nan 0.000 0.444 57 T N 2.603 117.239 114.554 0.138 0.000 2.821 57 T HA 0.322 4.786 4.350 0.190 0.000 0.306 57 T C -0.961 173.876 174.700 0.228 0.000 1.313 57 T CA -0.517 61.703 62.100 0.200 0.000 1.012 57 T CB 1.438 70.431 68.868 0.208 0.000 1.298 57 T HN 0.794 nan 8.240 nan 0.000 0.502 58 H N 2.289 121.504 119.070 0.241 0.000 2.790 58 H HA 0.202 4.872 4.556 0.190 0.000 0.358 58 H C 1.292 176.638 175.328 0.031 0.000 1.103 58 H CA 0.755 56.884 56.048 0.136 0.000 1.426 58 H CB 1.267 31.106 29.762 0.129 0.000 1.424 58 H HN 0.760 nan 8.280 nan 0.000 0.599 59 K N 2.936 123.127 120.400 -0.349 0.000 2.113 59 K HA -0.193 4.241 4.320 0.190 0.000 0.208 59 K C 0.887 177.419 176.600 -0.114 0.000 1.047 59 K CA 1.980 58.156 56.287 -0.184 0.000 0.928 59 K CB 0.086 32.440 32.500 -0.244 0.000 0.716 59 K HN 0.587 nan 8.250 nan 0.000 0.446 60 D N -0.165 120.190 120.400 -0.075 0.000 2.182 60 D HA -0.176 4.578 4.640 0.190 0.000 0.201 60 D C 1.118 177.224 176.300 -0.322 0.000 0.986 60 D CA 1.240 55.065 54.000 -0.293 0.000 0.847 60 D CB -0.130 40.346 40.800 -0.540 0.000 0.942 60 D HN 0.424 nan 8.370 nan 0.000 0.467 61 Y N -0.383 120.028 120.300 0.186 0.000 2.457 61 Y HA 0.159 4.823 4.550 0.191 0.000 0.263 61 Y C 2.115 178.104 175.900 0.147 0.000 1.164 61 Y CA -0.451 57.765 58.100 0.192 0.000 1.274 61 Y CB -0.427 38.262 38.460 0.381 0.000 1.097 61 Y HN -0.209 nan 8.280 nan 0.000 0.523 62 V N 0.232 120.238 119.914 0.152 0.000 2.252 62 V HA -0.286 3.948 4.120 0.190 0.000 0.249 62 V C 2.247 178.378 176.094 0.061 0.000 1.056 62 V CA 2.160 64.514 62.300 0.090 0.000 1.022 62 V CB -0.223 31.608 31.823 0.012 0.000 0.641 62 V HN 0.327 nan 8.190 nan 0.000 0.445 63 E N -0.150 120.064 120.200 0.024 0.000 2.077 63 E HA -0.224 4.240 4.350 0.190 0.000 0.193 63 E C 2.319 178.913 176.600 -0.010 0.000 0.989 63 E CA 1.257 57.653 56.400 -0.007 0.000 0.800 63 E CB -0.349 29.333 29.700 -0.030 0.000 0.746 63 E HN 0.520 nan 8.360 nan 0.000 0.452 64 R N 0.423 120.915 120.500 -0.012 0.000 2.115 64 R HA -0.069 4.385 4.340 0.190 0.000 0.230 64 R C 2.217 178.528 176.300 0.018 0.000 1.111 64 R CA 1.564 57.597 56.100 -0.111 0.000 0.976 64 R CB -0.072 30.009 30.300 -0.365 0.000 0.870 64 R HN 0.069 nan 8.270 nan 0.000 0.445 65 T N 0.776 115.441 114.554 0.185 0.000 2.708 65 T HA -0.115 4.349 4.350 0.190 0.000 0.266 65 T C 1.510 176.228 174.700 0.031 0.000 1.037 65 T CA 1.450 63.670 62.100 0.200 0.000 1.146 65 T CB -0.060 68.915 68.868 0.177 0.000 0.865 65 T HN 0.313 nan 8.240 nan 0.000 0.435 66 K N 1.046 121.450 120.400 0.006 0.000 2.044 66 K HA -0.138 4.296 4.320 0.190 0.000 0.210 66 K C 2.403 178.977 176.600 -0.043 0.000 1.049 66 K CA 1.416 57.683 56.287 -0.033 0.000 0.927 66 K CB -0.118 32.368 32.500 -0.023 0.000 0.713 66 K HN 0.304 nan 8.250 nan 0.000 0.443 67 K N 0.519 120.900 120.400 -0.032 0.000 2.097 67 K HA -0.100 4.334 4.320 0.190 0.000 0.205 67 K C 2.008 178.585 176.600 -0.038 0.000 1.050 67 K CA 0.906 57.169 56.287 -0.040 0.000 0.938 67 K CB 0.080 32.549 32.500 -0.052 0.000 0.718 67 K HN 0.127 nan 8.250 nan 0.000 0.442 68 E N 0.536 120.725 120.200 -0.018 0.000 2.106 68 E HA -0.084 4.380 4.350 0.190 0.000 0.192 68 E C 0.670 177.216 176.600 -0.090 0.000 0.984 68 E CA 0.922 57.311 56.400 -0.019 0.000 0.806 68 E CB 0.208 29.946 29.700 0.065 0.000 0.750 68 E HN 0.283 nan 8.360 nan 0.000 0.458 69 L N 1.970 123.095 121.223 -0.164 0.000 2.637 69 L HA 0.198 4.652 4.340 0.190 0.000 0.241 69 L C -1.806 174.941 176.870 -0.205 0.000 1.398 69 L CA -1.076 53.551 54.840 -0.354 0.000 0.895 69 L CB 1.180 42.783 42.059 -0.759 0.000 1.183 69 L HN -0.120 nan 8.230 nan 0.000 0.497 70 P HA -0.098 nan 4.420 nan 0.000 0.223 70 P C 0.816 178.133 177.300 0.028 0.000 1.151 70 P CA 0.987 64.075 63.100 -0.020 0.000 0.787 70 P CB 0.544 32.242 31.700 -0.004 0.000 0.788 71 E N -0.381 119.881 120.200 0.104 0.000 2.268 71 E HA -0.050 4.414 4.350 0.190 0.000 0.195 71 E C 0.772 177.485 176.600 0.189 0.000 0.995 71 E CA 0.191 56.699 56.400 0.180 0.000 0.836 71 E CB -0.650 29.233 29.700 0.305 0.000 0.763 71 E HN 0.162 nan 8.360 nan 0.000 0.491 72 L N 2.040 123.336 121.223 0.121 0.000 2.360 72 L HA 0.212 4.666 4.340 0.190 0.000 0.276 72 L C -2.406 174.490 176.870 0.043 0.000 1.121 72 L CA -2.268 52.626 54.840 0.089 0.000 0.845 72 L CB 0.319 42.303 42.059 -0.125 0.000 1.143 72 L HN -0.169 nan 8.230 nan 0.000 0.452 73 P HA 0.092 nan 4.420 nan 0.000 0.267 73 P C -0.070 177.244 177.300 0.023 0.000 1.205 73 P CA -0.106 63.018 63.100 0.039 0.000 0.765 73 P CB 0.552 32.280 31.700 0.045 0.000 0.828 74 D N 2.248 122.656 120.400 0.013 0.000 2.172 74 D HA -0.227 4.527 4.640 0.190 0.000 0.196 74 D C 1.636 177.944 176.300 0.014 0.000 0.999 74 D CA 1.415 55.419 54.000 0.006 0.000 0.856 74 D CB -0.178 40.622 40.800 0.001 0.000 0.934 74 D HN 0.586 nan 8.370 nan 0.000 0.453 75 E N 0.407 120.619 120.200 0.021 0.000 2.347 75 E HA -0.128 4.336 4.350 0.190 0.000 0.196 75 E C 0.881 177.503 176.600 0.037 0.000 1.008 75 E CA 0.602 57.018 56.400 0.027 0.000 0.852 75 E CB -0.316 29.401 29.700 0.028 0.000 0.783 75 E HN 0.172 nan 8.360 nan 0.000 0.505 76 N N 0.667 119.390 118.700 0.040 0.000 2.461 76 N HA 0.146 5.000 4.740 0.190 0.000 0.188 76 N C -0.013 175.525 175.510 0.047 0.000 1.134 76 N CA 0.250 53.331 53.050 0.051 0.000 0.878 76 N CB 0.181 38.707 38.487 0.066 0.000 0.972 76 N HN 0.264 nan 8.380 nan 0.000 0.456 77 I N 1.717 122.308 120.570 0.034 0.000 2.304 77 I HA 0.159 4.443 4.170 0.190 0.000 0.291 77 I C -0.348 175.797 176.117 0.048 0.000 1.018 77 I CA -0.421 60.901 61.300 0.037 0.000 1.260 77 I CB 1.037 39.052 38.000 0.025 0.000 1.390 77 I HN -0.214 nan 8.210 nan 0.000 0.475 78 I N 6.290 126.897 120.570 0.062 0.000 2.307 78 I HA 0.318 4.602 4.170 0.190 0.000 0.289 78 I C 0.635 176.790 176.117 0.064 0.000 1.021 78 I CA -0.471 60.868 61.300 0.066 0.000 1.224 78 I CB 1.109 39.157 38.000 0.079 0.000 1.376 78 I HN 0.525 nan 8.210 nan 0.000 0.470 79 A N 7.137 129.996 122.820 0.065 0.000 2.310 79 A HA 0.343 4.777 4.320 0.190 0.000 0.300 79 A C 0.401 178.011 177.584 0.044 0.000 1.269 79 A CA -0.489 51.587 52.037 0.065 0.000 0.909 79 A CB -0.112 18.927 19.000 0.065 0.000 1.144 79 A HN 0.713 nan 8.150 nan 0.000 0.540 80 E N 4.338 124.503 120.200 -0.058 0.000 2.313 80 E HA 0.155 4.619 4.350 0.190 0.000 0.276 80 E C -1.535 174.863 176.600 -0.335 0.000 1.031 80 E CA -1.752 54.496 56.400 -0.253 0.000 0.857 80 E CB 1.069 30.696 29.700 -0.122 0.000 1.040 80 E HN 0.495 nan 8.360 nan 0.000 0.408 81 P HA -0.069 nan 4.420 nan 0.000 0.225 81 P C 0.050 177.255 177.300 -0.159 0.000 1.156 81 P CA 1.195 64.038 63.100 -0.427 0.000 0.787 81 P CB 0.653 31.902 31.700 -0.752 0.000 0.802 82 M N -1.417 118.155 119.600 -0.046 0.000 2.578 82 M HA 0.308 4.901 4.480 0.190 0.000 0.276 82 M C -0.750 175.774 176.300 0.373 0.000 1.245 82 M CA -0.793 54.662 55.300 0.258 0.000 0.871 82 M CB 3.252 36.007 32.600 0.258 0.000 1.722 82 M HN -0.418 nan 8.290 nan 0.000 0.473 83 K N 2.056 122.675 120.400 0.366 0.000 2.349 83 K HA 0.226 4.660 4.320 0.190 0.000 0.289 83 K C -0.212 176.531 176.600 0.238 0.000 1.064 83 K CA -0.099 56.366 56.287 0.298 0.000 0.947 83 K CB 0.626 33.253 32.500 0.211 0.000 1.007 83 K HN 0.309 nan 8.250 nan 0.000 0.478 84 K N 2.756 123.300 120.400 0.240 0.000 2.706 84 K HA 0.112 4.546 4.320 0.190 0.000 0.203 84 K C -0.272 176.398 176.600 0.117 0.000 1.102 84 K CA -0.390 55.977 56.287 0.133 0.000 1.058 84 K CB -0.130 32.382 32.500 0.020 0.000 0.779 84 K HN 0.706 nan 8.250 nan 0.000 0.483 85 N N 0.659 119.451 118.700 0.153 0.000 5.925 85 N HA -0.228 4.626 4.740 0.190 0.000 0.361 85 N C 0.933 176.546 175.510 0.172 0.000 0.922 85 N CA 1.945 55.090 53.050 0.158 0.000 1.177 85 N CB -0.525 38.049 38.487 0.146 0.000 0.806 85 N HN 0.293 nan 8.380 nan 0.000 0.456 86 T N -2.805 111.858 114.554 0.182 0.000 3.035 86 T HA 0.351 4.815 4.350 0.190 0.000 0.259 86 T C 1.827 176.657 174.700 0.216 0.000 1.078 86 T CA 1.555 63.777 62.100 0.204 0.000 1.132 86 T CB -0.351 68.651 68.868 0.224 0.000 0.900 86 T HN 0.701 nan 8.240 nan 0.000 0.480 87 A N 3.097 126.027 122.820 0.184 0.000 1.877 87 A HA 0.100 4.534 4.320 0.190 0.000 0.216 87 A C 0.311 178.037 177.584 0.238 0.000 1.186 87 A CA 1.241 53.400 52.037 0.204 0.000 0.620 87 A CB -1.536 17.533 19.000 0.114 0.000 0.822 87 A HN 0.480 nan 8.150 nan 0.000 0.443 88 P HA -0.011 nan 4.420 nan 0.000 0.217 88 P C 1.690 179.168 177.300 0.297 0.000 1.151 88 P CA 1.714 64.881 63.100 0.113 0.000 0.828 88 P CB -0.102 31.510 31.700 -0.147 0.000 0.788 89 A N -0.802 122.195 122.820 0.296 0.000 1.902 89 A HA -0.209 4.225 4.320 0.190 0.000 0.217 89 A C 2.382 180.151 177.584 0.310 0.000 1.181 89 A CA 1.684 53.905 52.037 0.306 0.000 0.623 89 A CB -1.790 17.364 19.000 0.257 0.000 0.818 89 A HN 0.191 nan 8.150 nan 0.000 0.443 90 C N -2.042 117.457 119.300 0.333 0.000 2.413 90 C HA -0.123 4.451 4.460 0.190 0.000 0.276 90 C C 2.387 177.659 174.990 0.470 0.000 1.248 90 C CA 1.112 60.347 59.018 0.361 0.000 1.742 90 C CB -1.661 26.297 27.740 0.364 0.000 2.017 90 C HN 0.663 nan 8.230 nan 0.000 0.481 91 F N 2.201 122.399 119.950 0.415 0.000 2.051 91 F HA -0.125 4.516 4.527 0.189 0.000 0.296 91 F C 2.244 178.210 175.800 0.277 0.000 1.122 91 F CA 2.267 60.501 58.000 0.389 0.000 1.201 91 F CB -0.427 38.696 39.000 0.206 0.000 0.978 91 F HN 0.278 nan 8.300 nan 0.000 0.472 92 I N -1.716 119.134 120.570 0.466 0.000 2.493 92 I HA 0.011 4.295 4.170 0.190 0.000 0.254 92 I C 2.304 178.539 176.117 0.197 0.000 1.160 92 I CA 1.556 63.048 61.300 0.321 0.000 1.445 92 I CB -1.564 36.632 38.000 0.325 0.000 1.086 92 I HN 0.181 nan 8.210 nan 0.000 0.433 93 G N 1.209 110.132 108.800 0.205 0.000 2.402 93 G HA2 -0.170 3.904 3.960 0.190 0.000 0.216 93 G HA3 -0.170 3.904 3.960 0.190 0.000 0.216 93 G C 1.543 176.526 174.900 0.137 0.000 1.162 93 G CA 1.282 46.476 45.100 0.157 0.000 0.777 93 G HN 0.401 nan 8.290 nan 0.000 0.539 94 T N 0.715 115.369 114.554 0.167 0.000 2.915 94 T HA -0.025 4.439 4.350 0.190 0.000 0.269 94 T C 2.269 177.014 174.700 0.074 0.000 1.071 94 T CA 1.103 63.310 62.100 0.178 0.000 1.132 94 T CB -0.110 68.954 68.868 0.327 0.000 0.878 94 T HN 0.285 nan 8.240 nan 0.000 0.479 95 K N 0.776 121.167 120.400 -0.015 0.000 2.211 95 K HA -0.005 4.429 4.320 0.190 0.000 0.204 95 K C 1.989 178.607 176.600 0.030 0.000 1.047 95 K CA 0.933 57.199 56.287 -0.036 0.000 0.935 95 K CB -0.306 32.178 32.500 -0.027 0.000 0.728 95 K HN 0.355 nan 8.250 nan 0.000 0.452 96 L N 0.612 121.870 121.223 0.057 0.000 2.217 96 L HA -0.040 4.414 4.340 0.190 0.000 0.211 96 L C 1.274 178.179 176.870 0.058 0.000 1.107 96 L CA -0.075 54.801 54.840 0.060 0.000 0.783 96 L CB -0.428 41.673 42.059 0.069 0.000 0.919 96 L HN 0.078 nan 8.230 nan 0.000 0.442 97 A N -0.242 122.618 122.820 0.067 0.000 2.327 97 A HA 0.117 4.550 4.320 0.190 0.000 0.255 97 A C -0.017 177.603 177.584 0.060 0.000 1.099 97 A CA -0.447 51.630 52.037 0.067 0.000 0.801 97 A CB 0.127 19.179 19.000 0.086 0.000 1.062 97 A HN 0.110 nan 8.150 nan 0.000 0.496 98 D N -0.070 120.363 120.400 0.056 0.000 2.344 98 D HA 0.047 4.801 4.640 0.190 0.000 0.244 98 D C 0.253 176.588 176.300 0.060 0.000 1.134 98 D CA -0.204 53.826 54.000 0.050 0.000 0.930 98 D CB 0.730 41.555 40.800 0.042 0.000 1.175 98 D HN 0.487 nan 8.370 nan 0.000 0.437 99 D N 0.611 121.043 120.400 0.053 0.000 2.149 99 D HA -0.197 4.557 4.640 0.190 0.000 0.194 99 D C 1.056 177.398 176.300 0.071 0.000 1.001 99 D CA 1.498 55.532 54.000 0.057 0.000 0.849 99 D CB 0.049 40.876 40.800 0.045 0.000 0.939 99 D HN 0.420 nan 8.370 nan 0.000 0.449 100 D N -0.140 120.298 120.400 0.063 0.000 2.369 100 D HA 0.024 4.778 4.640 0.190 0.000 0.211 100 D C -0.151 176.191 176.300 0.071 0.000 1.077 100 D CA -0.077 53.962 54.000 0.066 0.000 0.842 100 D CB 0.384 41.212 40.800 0.047 0.000 0.947 100 D HN 0.100 nan 8.370 nan 0.000 0.509 101 E N 1.504 121.749 120.200 0.075 0.000 2.384 101 E HA 0.117 4.581 4.350 0.190 0.000 0.266 101 E C -2.265 174.390 176.600 0.092 0.000 1.012 101 E CA -1.573 54.869 56.400 0.071 0.000 0.901 101 E CB 0.844 30.584 29.700 0.067 0.000 0.967 101 E HN 0.178 nan 8.360 nan 0.000 0.435 102 P HA 0.052 nan 4.420 nan 0.000 0.275 102 P C -0.909 176.410 177.300 0.032 0.000 1.227 102 P CA -0.155 62.982 63.100 0.062 0.000 0.781 102 P CB 0.706 32.424 31.700 0.031 0.000 0.906 103 V N 4.407 124.304 119.914 -0.027 0.000 2.376 103 V HA 0.229 4.463 4.120 0.190 0.000 0.287 103 V C -0.121 175.779 176.094 -0.323 0.000 1.015 103 V CA -0.726 61.495 62.300 -0.131 0.000 0.834 103 V CB 1.433 33.200 31.823 -0.093 0.000 1.001 103 V HN 0.367 nan 8.190 nan 0.000 0.428 104 L N 7.096 128.205 121.223 -0.190 0.000 2.260 104 L HA 0.547 5.001 4.340 0.190 0.000 0.289 104 L C -0.211 176.525 176.870 -0.224 0.000 1.057 104 L CA 0.328 55.047 54.840 -0.202 0.000 0.811 104 L CB 1.342 43.329 42.059 -0.121 0.000 1.184 104 L HN 0.463 nan 8.230 nan 0.000 0.429 105 V N 7.065 126.799 119.914 -0.300 0.000 2.370 105 V HA 0.455 4.688 4.120 0.190 0.000 0.279 105 V C -0.004 176.017 176.094 -0.121 0.000 1.029 105 V CA -0.497 61.687 62.300 -0.194 0.000 0.870 105 V CB 1.236 32.920 31.823 -0.232 0.000 0.984 105 V HN 0.579 nan 8.190 nan 0.000 0.451 106 L N 6.922 128.089 121.223 -0.094 0.000 2.409 106 L HA 0.532 4.986 4.340 0.190 0.000 0.272 106 L C -2.621 174.164 176.870 -0.141 0.000 0.980 106 L CA -1.896 52.861 54.840 -0.139 0.000 0.826 106 L CB 2.664 44.640 42.059 -0.138 0.000 1.268 106 L HN 0.399 nan 8.230 nan 0.000 0.407 107 P HA 0.053 nan 4.420 nan 0.000 0.269 107 P C -0.030 177.108 177.300 -0.270 0.000 1.209 107 P CA -0.091 62.819 63.100 -0.317 0.000 0.776 107 P CB 1.011 32.246 31.700 -0.774 0.000 0.876 108 A N 2.044 124.760 122.820 -0.174 0.000 2.238 108 A HA 0.030 4.464 4.320 0.190 0.000 0.210 108 A C 0.353 177.875 177.584 -0.103 0.000 1.179 108 A CA 0.646 52.606 52.037 -0.130 0.000 0.827 108 A CB -0.642 18.279 19.000 -0.132 0.000 0.856 108 A HN 0.597 nan 8.150 nan 0.000 0.488 109 D N -1.282 119.073 120.400 -0.074 0.000 2.957 109 D HA 0.253 5.007 4.640 0.190 0.000 0.352 109 D C -0.062 176.356 176.300 0.195 0.000 1.352 109 D CA -0.276 53.735 54.000 0.018 0.000 0.831 109 D CB -0.586 40.209 40.800 -0.007 0.000 1.147 109 D HN 0.541 nan 8.370 nan 0.000 0.467 110 H N -0.110 118.892 119.070 -0.114 0.000 2.771 110 H HA 0.615 5.288 4.556 0.194 0.000 0.344 110 H C -0.545 174.644 175.328 -0.232 0.000 1.260 110 H CA -1.418 54.510 56.048 -0.200 0.000 1.276 110 H CB 2.335 32.033 29.762 -0.106 0.000 1.881 110 H HN -0.095 nan 8.280 nan 0.000 0.615 111 R N 1.607 121.966 120.500 -0.234 0.000 2.500 111 R HA 0.353 4.807 4.340 0.190 0.000 0.299 111 R C -1.886 174.246 176.300 -0.280 0.000 1.038 111 R CA -0.387 55.538 56.100 -0.292 0.000 0.903 111 R CB 0.513 30.587 30.300 -0.378 0.000 1.177 111 R HN 0.528 nan 8.270 nan 0.000 0.455 112 I N 7.671 128.082 120.570 -0.264 0.000 2.537 112 I HA 0.296 4.580 4.170 0.190 0.000 0.276 112 I C -1.470 174.497 176.117 -0.249 0.000 1.063 112 I CA -2.085 59.089 61.300 -0.211 0.000 1.144 112 I CB 1.993 39.790 38.000 -0.338 0.000 1.252 112 I HN 0.496 nan 8.210 nan 0.000 0.480 113 P HA -0.140 nan 4.420 nan 0.000 0.217 113 P C 0.404 177.627 177.300 -0.128 0.000 1.150 113 P CA 1.192 64.150 63.100 -0.237 0.000 0.832 113 P CB 0.226 31.788 31.700 -0.231 0.000 0.787 114 D N -0.147 120.225 120.400 -0.047 0.000 2.494 114 D HA 0.066 4.820 4.640 0.190 0.000 0.217 114 D C 0.858 177.179 176.300 0.035 0.000 1.153 114 D CA -0.018 53.995 54.000 0.022 0.000 0.954 114 D CB 0.217 41.071 40.800 0.089 0.000 1.034 114 D HN -0.131 nan 8.370 nan 0.000 0.518 115 T N 2.558 117.132 114.554 0.033 0.000 2.720 115 T HA -0.148 4.316 4.350 0.190 0.000 0.268 115 T C 1.811 176.671 174.700 0.268 0.000 1.037 115 T CA 0.928 63.098 62.100 0.117 0.000 1.144 115 T CB 0.222 69.173 68.868 0.139 0.000 0.864 115 T HN 0.288 nan 8.240 nan 0.000 0.444 116 K N 1.221 121.742 120.400 0.202 0.000 2.057 116 K HA -0.011 4.423 4.320 0.190 0.000 0.207 116 K C 2.278 179.004 176.600 0.209 0.000 1.049 116 K CA 1.174 57.585 56.287 0.208 0.000 0.931 116 K CB -0.203 32.374 32.500 0.128 0.000 0.714 116 K HN 0.357 nan 8.250 nan 0.000 0.440 117 K N -0.275 120.238 120.400 0.188 0.000 2.217 117 K HA -0.090 4.344 4.320 0.190 0.000 0.202 117 K C 2.064 178.818 176.600 0.256 0.000 1.051 117 K CA 0.577 56.998 56.287 0.223 0.000 0.952 117 K CB -0.227 32.425 32.500 0.253 0.000 0.736 117 K HN 0.063 nan 8.250 nan 0.000 0.453 118 F N 0.369 120.258 119.950 -0.101 0.000 2.102 118 F HA -0.208 4.432 4.527 0.189 0.000 0.298 118 F C 1.649 177.237 175.800 -0.352 0.000 1.105 118 F CA 1.533 59.214 58.000 -0.531 0.000 1.239 118 F CB -0.329 38.188 39.000 -0.804 0.000 0.991 118 F HN 0.013 nan 8.300 nan 0.000 0.474 119 W N 0.998 122.212 121.300 -0.144 0.000 2.518 119 W HA -0.015 4.760 4.660 0.191 0.000 0.273 119 W C 2.602 179.045 176.519 -0.126 0.000 1.247 119 W CA 1.062 58.283 57.345 -0.207 0.000 1.288 119 W CB -0.355 29.072 29.460 -0.055 0.000 1.107 119 W HN -0.059 nan 8.180 nan 0.000 0.586 120 K N 0.058 120.554 120.400 0.159 0.000 2.020 120 K HA -0.214 4.220 4.320 0.190 0.000 0.212 120 K C 1.781 178.425 176.600 0.075 0.000 1.050 120 K CA 2.283 58.638 56.287 0.114 0.000 0.929 120 K CB -0.513 32.059 32.500 0.119 0.000 0.714 120 K HN -0.034 nan 8.250 nan 0.000 0.443 121 T N 0.680 115.275 114.554 0.068 0.000 2.746 121 T HA -0.107 4.357 4.350 0.190 0.000 0.267 121 T C 1.878 176.610 174.700 0.053 0.000 1.039 121 T CA 1.446 63.607 62.100 0.101 0.000 1.142 121 T CB -0.149 68.880 68.868 0.269 0.000 0.866 121 T HN 0.037 nan 8.240 nan 0.000 0.444 122 V N 1.419 121.225 119.914 -0.179 0.000 2.343 122 V HA -0.175 4.059 4.120 0.190 0.000 0.247 122 V C 2.439 178.533 176.094 0.000 0.000 1.051 122 V CA 1.586 63.779 62.300 -0.178 0.000 1.036 122 V CB -0.467 31.004 31.823 -0.586 0.000 0.654 122 V HN 0.470 nan 8.190 nan 0.000 0.451 123 K N 0.001 120.431 120.400 0.049 0.000 2.097 123 K HA -0.208 4.226 4.320 0.190 0.000 0.205 123 K C 2.257 178.865 176.600 0.014 0.000 1.050 123 K CA 1.434 57.755 56.287 0.057 0.000 0.938 123 K CB -0.180 32.366 32.500 0.077 0.000 0.718 123 K HN 0.355 nan 8.250 nan 0.000 0.442 124 K N 0.990 121.403 120.400 0.021 0.000 2.057 124 K HA -0.135 4.299 4.320 0.190 0.000 0.207 124 K C 2.028 178.597 176.600 -0.051 0.000 1.049 124 K CA 1.327 57.619 56.287 0.007 0.000 0.931 124 K CB -0.089 32.433 32.500 0.037 0.000 0.714 124 K HN 0.121 nan 8.250 nan 0.000 0.440 125 A N 0.795 123.576 122.820 -0.065 0.000 1.969 125 A HA -0.075 4.359 4.320 0.190 0.000 0.218 125 A C 2.036 179.399 177.584 -0.367 0.000 1.169 125 A CA 1.083 52.965 52.037 -0.259 0.000 0.635 125 A CB -0.430 18.497 19.000 -0.121 0.000 0.810 125 A HN 0.314 nan 8.150 nan 0.000 0.445 126 L N -1.025 120.096 121.223 -0.169 0.000 2.072 126 L HA -0.145 4.309 4.340 0.190 0.000 0.205 126 L C 2.328 179.113 176.870 -0.140 0.000 1.079 126 L CA 1.604 56.362 54.840 -0.137 0.000 0.752 126 L CB -0.439 41.594 42.059 -0.043 0.000 0.906 126 L HN 0.362 nan 8.230 nan 0.000 0.436 127 D N -0.147 120.190 120.400 -0.106 0.000 2.117 127 D HA -0.188 4.566 4.640 0.190 0.000 0.197 127 D C 2.160 178.392 176.300 -0.114 0.000 0.987 127 D CA 1.375 55.323 54.000 -0.087 0.000 0.829 127 D CB 0.134 40.905 40.800 -0.048 0.000 0.961 127 D HN 0.274 nan 8.370 nan 0.000 0.460 128 A N 0.112 122.854 122.820 -0.130 0.000 1.858 128 A HA -0.138 4.296 4.320 0.190 0.000 0.216 128 A C 2.140 179.689 177.584 -0.058 0.000 1.190 128 A CA 1.372 53.404 52.037 -0.007 0.000 0.617 128 A CB -1.083 17.935 19.000 0.029 0.000 0.827 128 A HN 0.363 nan 8.150 nan 0.000 0.443 129 L N -0.190 120.775 121.223 -0.430 0.000 2.089 129 L HA -0.230 4.224 4.340 0.190 0.000 0.213 129 L C 2.219 179.087 176.870 -0.003 0.000 1.079 129 L CA 2.787 57.513 54.840 -0.190 0.000 0.758 129 L CB -0.602 41.309 42.059 -0.247 0.000 0.891 129 L HN 0.504 nan 8.230 nan 0.000 0.433 130 E N -0.607 119.550 120.200 -0.071 0.000 2.107 130 E HA -0.158 4.306 4.350 0.190 0.000 0.191 130 E C 2.146 178.687 176.600 -0.098 0.000 0.982 130 E CA 1.289 57.654 56.400 -0.058 0.000 0.809 130 E CB 0.003 29.662 29.700 -0.068 0.000 0.756 130 E HN 0.483 nan 8.360 nan 0.000 0.459 131 K N -1.002 119.268 120.400 -0.217 0.000 2.007 131 K HA -0.103 4.331 4.320 0.190 0.000 0.206 131 K C 1.583 177.976 176.600 -0.344 0.000 1.047 131 K CA 1.432 57.459 56.287 -0.435 0.000 0.937 131 K CB -0.097 31.839 32.500 -0.939 0.000 0.718 131 K HN 0.227 nan 8.250 nan 0.000 0.438 132 Y N 0.597 120.971 120.300 0.123 0.000 2.462 132 Y HA 0.108 4.772 4.550 0.190 0.000 0.253 132 Y C 0.181 176.177 175.900 0.160 0.000 1.095 132 Y CA -0.515 57.669 58.100 0.141 0.000 1.283 132 Y CB 0.209 38.780 38.460 0.185 0.000 1.138 132 Y HN 0.045 nan 8.280 nan 0.000 0.522 133 D N -0.394 120.208 120.400 0.337 0.000 3.841 133 D HA -0.088 4.666 4.640 0.190 0.000 0.276 133 D C 0.764 177.268 176.300 0.340 0.000 2.088 133 D CA 1.933 56.106 54.000 0.290 0.000 1.152 133 D CB -0.979 39.924 40.800 0.172 0.000 0.944 133 D HN 0.592 nan 8.370 nan 0.000 1.144 134 G N -1.452 107.484 108.800 0.228 0.000 2.757 134 G HA2 -0.055 4.019 3.960 0.190 0.000 0.638 134 G HA3 -0.055 4.019 3.960 0.190 0.000 0.638 134 G C -0.618 174.436 174.900 0.256 0.000 1.344 134 G CA -0.157 45.033 45.100 0.150 0.000 0.855 134 G HN 0.642 nan 8.290 nan 0.000 0.537 135 L N -0.269 121.064 121.223 0.183 0.000 2.276 135 L HA 0.613 5.067 4.340 0.190 0.000 0.286 135 L C -0.107 176.895 176.870 0.221 0.000 1.061 135 L CA -0.554 54.486 54.840 0.334 0.000 0.807 135 L CB 0.909 43.134 42.059 0.278 0.000 1.177 135 L HN 0.372 nan 8.230 nan 0.000 0.429 136 F N 1.269 121.349 119.950 0.218 0.000 2.420 136 F HA 0.433 5.073 4.527 0.189 0.000 0.342 136 F C 0.870 176.693 175.800 0.038 0.000 1.113 136 F CA -0.348 57.671 58.000 0.032 0.000 1.059 136 F CB 2.018 40.942 39.000 -0.126 0.000 1.128 136 F HN 0.445 nan 8.300 nan 0.000 0.475 137 T N -0.371 114.227 114.554 0.074 0.000 2.950 137 T HA 0.675 5.139 4.350 0.190 0.000 0.288 137 T C -0.947 173.584 174.700 -0.282 0.000 1.035 137 T CA -0.726 61.420 62.100 0.076 0.000 1.028 137 T CB 1.355 70.370 68.868 0.245 0.000 1.109 137 T HN 0.182 nan 8.240 nan 0.000 0.514 138 F N 0.516 120.436 119.950 -0.050 0.000 2.403 138 F HA 0.597 5.237 4.527 0.189 0.000 0.355 138 F C 0.907 176.578 175.800 -0.215 0.000 1.119 138 F CA -0.737 57.201 58.000 -0.104 0.000 1.007 138 F CB 1.544 40.485 39.000 -0.098 0.000 1.194 138 F HN 0.969 nan 8.300 nan 0.000 0.443 139 G N 4.417 113.165 108.800 -0.087 0.000 2.356 139 G HA2 0.561 4.635 3.960 0.190 0.000 0.298 139 G HA3 0.561 4.635 3.960 0.190 0.000 0.298 139 G C -0.610 174.155 174.900 -0.224 0.000 1.145 139 G CA -0.487 44.507 45.100 -0.177 0.000 0.850 139 G HN 0.414 nan 8.290 nan 0.000 0.487 140 I N 2.547 122.965 120.570 -0.253 0.000 2.336 140 I HA 0.160 4.444 4.170 0.190 0.000 0.292 140 I C 0.484 176.475 176.117 -0.209 0.000 0.991 140 I CA -0.911 60.261 61.300 -0.214 0.000 1.227 140 I CB 1.377 39.307 38.000 -0.116 0.000 1.366 140 I HN 0.045 nan 8.210 nan 0.000 0.466 141 V N 8.814 128.600 119.914 -0.214 0.000 2.540 141 V HA 0.054 4.288 4.120 0.190 0.000 0.297 141 V C -1.885 173.968 176.094 -0.401 0.000 1.024 141 V CA -0.874 61.274 62.300 -0.254 0.000 1.105 141 V CB 0.164 31.883 31.823 -0.173 0.000 0.938 141 V HN 0.594 nan 8.190 nan 0.000 0.482 142 P HA 0.134 nan 4.420 nan 0.000 0.268 142 P C 0.776 177.804 177.300 -0.455 0.000 1.282 142 P CA 0.189 62.655 63.100 -1.056 0.000 0.880 142 P CB 0.379 31.557 31.700 -0.870 0.000 0.971 143 T N 2.172 116.573 114.554 -0.255 0.000 3.035 143 T HA -0.028 4.436 4.350 0.190 0.000 0.268 143 T C 0.869 175.616 174.700 0.078 0.000 1.109 143 T CA 0.945 63.042 62.100 -0.006 0.000 1.119 143 T CB -0.026 68.906 68.868 0.107 0.000 0.900 143 T HN 0.309 nan 8.240 nan 0.000 0.503 144 R N 0.725 121.316 120.500 0.152 0.000 2.799 144 R HA 0.374 4.828 4.340 0.190 0.000 0.270 144 R C -3.101 173.376 176.300 0.295 0.000 1.010 144 R CA -2.064 54.186 56.100 0.249 0.000 0.916 144 R CB 1.808 32.324 30.300 0.360 0.000 1.228 144 R HN -0.083 nan 8.270 nan 0.000 0.469 145 P HA 0.239 nan 4.420 nan 0.000 0.292 145 P C -1.515 175.979 177.300 0.323 0.000 1.287 145 P CA -0.068 63.206 63.100 0.290 0.000 0.800 145 P CB 1.459 33.236 31.700 0.128 0.000 0.945 146 E N 2.258 122.718 120.200 0.434 0.000 2.311 146 E HA 0.237 4.701 4.350 0.190 0.000 0.281 146 E C -0.893 175.790 176.600 0.139 0.000 0.905 146 E CA -0.351 56.136 56.400 0.145 0.000 0.778 146 E CB 2.195 31.827 29.700 -0.113 0.000 1.240 146 E HN 0.439 nan 8.360 nan 0.000 0.410 147 T N -0.342 114.237 114.554 0.042 0.000 2.882 147 T HA 0.539 5.003 4.350 0.190 0.000 0.287 147 T C 1.058 175.762 174.700 0.008 0.000 1.014 147 T CA 0.331 62.481 62.100 0.084 0.000 1.049 147 T CB 1.267 70.151 68.868 0.027 0.000 1.001 147 T HN 0.819 nan 8.240 nan 0.000 0.525 148 G N 0.294 109.165 108.800 0.119 0.000 2.176 148 G HA2 -0.202 3.872 3.960 0.190 0.000 0.252 148 G HA3 -0.202 3.872 3.960 0.190 0.000 0.252 148 G C -0.214 174.755 174.900 0.114 0.000 1.024 148 G CA 0.037 45.196 45.100 0.097 0.000 0.755 148 G HN 0.735 nan 8.290 nan 0.000 0.507 149 Y N 0.179 120.526 120.300 0.078 0.000 2.408 149 Y HA 0.621 5.286 4.550 0.190 0.000 0.324 149 Y C 1.462 177.371 175.900 0.015 0.000 1.302 149 Y CA -0.840 57.219 58.100 -0.068 0.000 1.384 149 Y CB 0.458 38.674 38.460 -0.406 0.000 1.367 149 Y HN 0.264 nan 8.280 nan 0.000 0.525 150 G N -0.228 108.639 108.800 0.112 0.000 2.636 150 G HA2 0.261 4.335 3.960 0.190 0.000 0.246 150 G HA3 0.261 4.335 3.960 0.190 0.000 0.246 150 G C -1.970 172.836 174.900 -0.155 0.000 1.216 150 G CA 0.047 45.170 45.100 0.038 0.000 0.854 150 G HN 0.443 nan 8.290 nan 0.000 0.572 151 Y N -0.736 119.514 120.300 -0.085 0.000 2.396 151 Y HA 0.405 5.066 4.550 0.185 0.000 0.332 151 Y C 0.024 175.756 175.900 -0.280 0.000 1.034 151 Y CA -0.661 57.371 58.100 -0.113 0.000 1.057 151 Y CB 2.145 40.522 38.460 -0.138 0.000 1.220 151 Y HN 0.356 nan 8.280 nan 0.000 0.440 152 I N 3.148 123.665 120.570 -0.089 0.000 2.354 152 I HA 0.280 4.564 4.170 0.190 0.000 0.286 152 I C -0.185 175.906 176.117 -0.043 0.000 1.007 152 I CA -0.775 60.404 61.300 -0.202 0.000 1.167 152 I CB 1.593 39.414 38.000 -0.299 0.000 1.320 152 I HN 0.562 nan 8.210 nan 0.000 0.458 153 E N 6.911 127.081 120.200 -0.050 0.000 2.299 153 E HA 0.229 4.693 4.350 0.190 0.000 0.272 153 E C -0.367 176.042 176.600 -0.319 0.000 1.043 153 E CA -0.484 55.709 56.400 -0.345 0.000 0.895 153 E CB 0.825 30.387 29.700 -0.229 0.000 1.011 153 E HN 0.501 nan 8.360 nan 0.000 0.432 154 I N 4.930 125.245 120.570 -0.425 0.000 2.581 154 I HA 0.050 4.334 4.170 0.190 0.000 0.285 154 I C 1.024 177.003 176.117 -0.231 0.000 1.129 154 I CA 0.134 61.232 61.300 -0.336 0.000 1.397 154 I CB 0.546 38.274 38.000 -0.454 0.000 1.399 154 I HN 0.617 nan 8.210 nan 0.000 0.537 155 G N 5.477 114.208 108.800 -0.115 0.000 2.849 155 G HA2 0.171 4.245 3.960 0.190 0.000 0.174 155 G HA3 0.171 4.245 3.960 0.190 0.000 0.174 155 G C -0.329 174.581 174.900 0.016 0.000 1.370 155 G CA -0.445 44.617 45.100 -0.062 0.000 1.040 155 G HN 0.655 nan 8.290 nan 0.000 0.582 156 E N 0.437 120.623 120.200 -0.024 0.000 2.465 156 E HA 0.003 4.467 4.350 0.190 0.000 0.260 156 E C -0.063 176.475 176.600 -0.102 0.000 0.980 156 E CA -0.010 56.364 56.400 -0.045 0.000 0.927 156 E CB 0.411 30.065 29.700 -0.076 0.000 0.934 156 E HN 0.372 nan 8.360 nan 0.000 0.459 157 E N 5.109 125.200 120.200 -0.182 0.000 2.220 157 E HA -0.021 4.443 4.350 0.190 0.000 0.272 157 E C 0.577 176.944 176.600 -0.388 0.000 1.099 157 E CA -0.199 55.865 56.400 -0.560 0.000 0.907 157 E CB 0.519 29.954 29.700 -0.441 0.000 1.022 157 E HN 0.672 nan 8.360 nan 0.000 0.428 158 L N 3.841 124.792 121.223 -0.452 0.000 2.068 158 L HA -0.010 4.444 4.340 0.190 0.000 0.204 158 L C 0.823 177.545 176.870 -0.248 0.000 1.076 158 L CA 1.024 55.609 54.840 -0.424 0.000 0.753 158 L CB -0.214 41.350 42.059 -0.825 0.000 0.910 158 L HN 0.643 nan 8.230 nan 0.000 0.439 159 E N -1.672 118.388 120.200 -0.234 0.000 2.437 159 E HA 0.147 4.611 4.350 0.190 0.000 0.280 159 E C -0.983 175.543 176.600 -0.123 0.000 1.044 159 E CA -0.870 55.476 56.400 -0.089 0.000 0.826 159 E CB 0.786 30.532 29.700 0.076 0.000 1.358 159 E HN -0.030 nan 8.360 nan 0.000 0.459 160 E N 0.467 120.635 120.200 -0.053 0.000 2.868 160 E HA -0.003 4.461 4.350 0.190 0.000 0.246 160 E C 0.619 177.231 176.600 0.021 0.000 0.962 160 E CA 1.797 58.187 56.400 -0.017 0.000 0.955 160 E CB -0.291 29.413 29.700 0.007 0.000 0.903 160 E HN 0.900 nan 8.360 nan 0.000 0.524 161 G N 2.834 111.683 108.800 0.082 0.000 2.162 161 G HA2 -0.259 3.815 3.960 0.190 0.000 0.260 161 G HA3 -0.259 3.815 3.960 0.190 0.000 0.260 161 G C -0.054 174.937 174.900 0.150 0.000 0.976 161 G CA 0.230 45.405 45.100 0.124 0.000 0.655 161 G HN 0.520 nan 8.290 nan 0.000 0.533 162 V N 2.068 122.029 119.914 0.079 0.000 2.447 162 V HA 0.566 4.800 4.120 0.190 0.000 0.292 162 V C -0.150 175.837 176.094 -0.178 0.000 1.021 162 V CA -0.933 61.394 62.300 0.045 0.000 0.850 162 V CB 1.483 33.348 31.823 0.071 0.000 1.005 162 V HN 0.393 nan 8.190 nan 0.000 0.426 163 H N 2.390 121.370 119.070 -0.150 0.000 2.797 163 H HA 0.527 5.198 4.556 0.191 0.000 0.372 163 H C -0.696 174.491 175.328 -0.235 0.000 1.168 163 H CA -0.990 54.946 56.048 -0.186 0.000 1.163 163 H CB 2.873 32.543 29.762 -0.154 0.000 1.778 163 H HN 0.473 nan 8.280 nan 0.000 0.551 164 K N 0.845 121.183 120.400 -0.103 0.000 2.168 164 K HA 0.296 4.730 4.320 0.190 0.000 0.258 164 K C -0.513 176.042 176.600 -0.074 0.000 1.010 164 K CA -0.531 55.680 56.287 -0.126 0.000 0.929 164 K CB 1.025 33.454 32.500 -0.117 0.000 0.998 164 K HN 0.125 nan 8.250 nan 0.000 0.479 165 V N 2.793 122.668 119.914 -0.064 0.000 2.311 165 V HA 0.097 4.330 4.120 0.190 0.000 0.275 165 V C 0.894 176.980 176.094 -0.013 0.000 1.022 165 V CA -0.166 62.117 62.300 -0.029 0.000 0.830 165 V CB 0.648 32.499 31.823 0.046 0.000 1.012 165 V HN 0.988 nan 8.190 nan 0.000 0.452 166 A N 4.160 126.955 122.820 -0.043 0.000 1.933 166 A HA -0.087 4.347 4.320 0.190 0.000 0.218 166 A C 0.976 178.571 177.584 0.018 0.000 1.175 166 A CA 1.394 53.413 52.037 -0.029 0.000 0.628 166 A CB 0.023 18.983 19.000 -0.067 0.000 0.814 166 A HN 0.748 nan 8.150 nan 0.000 0.444 167 Q N -2.921 116.903 119.800 0.041 0.000 2.426 167 Q HA 0.540 4.994 4.340 0.190 0.000 0.278 167 Q C -2.179 173.912 176.000 0.151 0.000 1.007 167 Q CA -0.706 55.161 55.803 0.107 0.000 0.850 167 Q CB 1.397 30.198 28.738 0.104 0.000 1.427 167 Q HN 0.266 nan 8.270 nan 0.000 0.391 168 F N 2.055 122.040 119.950 0.058 0.000 2.427 168 F HA 0.544 5.186 4.527 0.192 0.000 0.346 168 F C -0.366 175.484 175.800 0.083 0.000 1.120 168 F CA -0.394 57.649 58.000 0.072 0.000 1.033 168 F CB 1.242 40.276 39.000 0.055 0.000 1.126 168 F HN 0.401 nan 8.300 nan 0.000 0.462 169 R N 3.268 123.824 120.500 0.094 0.000 2.439 169 R HA 0.497 4.951 4.340 0.190 0.000 0.310 169 R C 0.159 176.561 176.300 0.170 0.000 0.955 169 R CA 0.157 56.337 56.100 0.133 0.000 0.853 169 R CB 1.455 31.785 30.300 0.050 0.000 1.171 169 R HN 0.818 nan 8.270 nan 0.000 0.449 170 E N 2.316 122.629 120.200 0.189 0.000 2.474 170 E HA 0.178 4.642 4.350 0.190 0.000 0.195 170 E C 0.101 176.825 176.600 0.207 0.000 1.039 170 E CA 0.963 57.462 56.400 0.165 0.000 0.881 170 E CB 0.576 30.296 29.700 0.034 0.000 0.970 170 E HN 0.769 nan 8.360 nan 0.000 0.486 171 K N -1.992 118.538 120.400 0.217 0.000 2.642 171 K HA 0.873 5.307 4.320 0.190 0.000 0.290 171 K C -2.878 173.827 176.600 0.175 0.000 1.006 171 K CA -0.522 55.889 56.287 0.207 0.000 0.869 171 K CB 0.766 33.371 32.500 0.176 0.000 1.499 171 K HN 0.732 nan 8.250 nan 0.000 0.403 172 P HA 0.681 nan 4.420 nan 0.000 0.352 172 P C -2.146 175.172 177.300 0.029 0.000 1.277 172 P CA -0.033 63.122 63.100 0.092 0.000 1.419 172 P CB 2.050 33.814 31.700 0.107 0.000 2.584 173 D N 0.619 121.000 120.400 -0.033 0.000 2.312 173 D HA 0.263 5.017 4.640 0.190 0.000 0.248 173 D C -0.099 176.146 176.300 -0.092 0.000 1.086 173 D CA -0.136 53.830 54.000 -0.057 0.000 0.948 173 D CB 1.336 42.095 40.800 -0.068 0.000 1.162 173 D HN 0.314 nan 8.370 nan 0.000 0.446 174 L N 2.719 123.897 121.223 -0.074 0.000 2.499 174 L HA 0.019 4.473 4.340 0.190 0.000 0.273 174 L C 0.628 177.431 176.870 -0.111 0.000 1.195 174 L CA 0.565 55.359 54.840 -0.076 0.000 0.882 174 L CB -0.020 42.004 42.059 -0.059 0.000 1.133 174 L HN 0.497 nan 8.230 nan 0.000 0.483 175 E N 1.012 121.139 120.200 -0.122 0.000 3.799 175 E HA -0.259 4.205 4.350 0.190 0.000 0.320 175 E C 1.151 177.592 176.600 -0.265 0.000 0.760 175 E CA 1.488 57.797 56.400 -0.152 0.000 1.153 175 E CB -2.006 27.632 29.700 -0.103 0.000 1.589 175 E HN 0.919 nan 8.360 nan 0.000 0.448 176 T N -0.624 113.707 114.554 -0.372 0.000 2.985 176 T HA 0.108 4.572 4.350 0.190 0.000 0.266 176 T C 1.805 175.783 174.700 -1.203 0.000 1.076 176 T CA 1.194 62.877 62.100 -0.695 0.000 1.135 176 T CB -0.065 68.428 68.868 -0.626 0.000 0.890 176 T HN 0.448 nan 8.240 nan 0.000 0.480 177 A N 1.594 124.001 122.820 -0.688 0.000 2.019 177 A HA 0.034 4.468 4.320 0.190 0.000 0.219 177 A C 2.516 179.972 177.584 -0.213 0.000 1.164 177 A CA 1.989 53.801 52.037 -0.376 0.000 0.644 177 A CB -0.831 18.170 19.000 0.002 0.000 0.805 177 A HN 0.546 nan 8.150 nan 0.000 0.449 178 K N -0.725 119.541 120.400 -0.222 0.000 2.057 178 K HA -0.012 4.422 4.320 0.190 0.000 0.206 178 K C 2.087 178.614 176.600 -0.121 0.000 1.050 178 K CA 2.177 58.390 56.287 -0.123 0.000 0.935 178 K CB -1.295 31.141 32.500 -0.105 0.000 0.715 178 K HN 0.743 nan 8.250 nan 0.000 0.439 179 K N -0.008 120.255 120.400 -0.229 0.000 2.437 179 K HA 0.417 4.851 4.320 0.190 0.000 0.198 179 K C 1.430 178.038 176.600 0.015 0.000 1.024 179 K CA 0.560 56.770 56.287 -0.127 0.000 1.148 179 K CB -0.520 31.889 32.500 -0.150 0.000 0.860 179 K HN 0.400 nan 8.250 nan 0.000 0.515 180 F N -1.011 118.885 119.950 -0.089 0.000 2.500 180 F HA 0.235 4.875 4.527 0.189 0.000 0.285 180 F C 2.632 178.458 175.800 0.044 0.000 1.088 180 F CA -0.023 57.954 58.000 -0.039 0.000 1.432 180 F CB -0.315 38.465 39.000 -0.367 0.000 1.131 180 F HN 0.044 nan 8.300 nan 0.000 0.582 181 V N 0.332 120.344 119.914 0.162 0.000 2.548 181 V HA -0.063 4.171 4.120 0.190 0.000 0.249 181 V C 1.837 177.954 176.094 0.038 0.000 1.055 181 V CA 2.710 65.048 62.300 0.063 0.000 1.065 181 V CB -1.207 30.630 31.823 0.025 0.000 0.681 181 V HN 0.260 nan 8.190 nan 0.000 0.462 182 E N -1.020 119.206 120.200 0.043 0.000 2.472 182 E HA 0.111 4.575 4.350 0.190 0.000 0.196 182 E C 2.270 178.896 176.600 0.044 0.000 1.033 182 E CA 1.224 57.639 56.400 0.026 0.000 0.886 182 E CB 0.002 29.707 29.700 0.008 0.000 0.944 182 E HN 0.758 nan 8.360 nan 0.000 0.492 183 S N -1.058 114.699 115.700 0.096 0.000 2.406 183 S HA 0.297 4.881 4.470 0.190 0.000 0.224 183 S C 2.112 176.748 174.600 0.061 0.000 1.030 183 S CA 1.782 60.048 58.200 0.111 0.000 0.958 183 S CB -0.213 63.129 63.200 0.236 0.000 0.811 183 S HN 1.529 nan 8.310 nan 0.000 0.489 184 G N 1.046 109.885 108.800 0.065 0.000 2.159 184 G HA2 -0.240 3.834 3.960 0.190 0.000 0.256 184 G HA3 -0.240 3.834 3.960 0.190 0.000 0.256 184 G C 0.634 175.475 174.900 -0.098 0.000 0.977 184 G CA 0.418 45.507 45.100 -0.018 0.000 0.652 184 G HN 0.556 nan 8.290 nan 0.000 0.531 185 R N -1.006 119.409 120.500 -0.141 0.000 2.507 185 R HA 0.453 4.907 4.340 0.190 0.000 0.298 185 R C -0.555 175.290 176.300 -0.759 0.000 0.999 185 R CA 0.071 55.909 56.100 -0.437 0.000 1.082 185 R CB 0.302 30.288 30.300 -0.524 0.000 1.246 185 R HN 0.291 nan 8.270 nan 0.000 0.553 186 F N 0.573 120.444 119.950 -0.132 0.000 2.557 186 F HA 0.417 5.058 4.527 0.189 0.000 0.316 186 F C -0.382 175.358 175.800 -0.100 0.000 1.141 186 F CA -0.819 57.102 58.000 -0.133 0.000 0.922 186 F CB 1.542 40.416 39.000 -0.210 0.000 1.194 186 F HN -0.261 nan 8.300 nan 0.000 0.443 187 L N 2.078 123.326 121.223 0.041 0.000 2.334 187 L HA 0.466 4.920 4.340 0.190 0.000 0.273 187 L C -0.724 176.067 176.870 -0.131 0.000 1.013 187 L CA -0.990 53.787 54.840 -0.106 0.000 0.816 187 L CB 1.243 43.199 42.059 -0.172 0.000 1.278 187 L HN 0.478 nan 8.230 nan 0.000 0.431 188 W N 1.735 122.840 121.300 -0.326 0.000 2.264 188 W HA 0.001 4.764 4.660 0.172 0.000 0.331 188 W C 0.608 176.793 176.519 -0.558 0.000 1.364 188 W CA -0.473 56.523 57.345 -0.581 0.000 1.253 188 W CB -0.257 28.914 29.460 -0.481 0.000 1.215 188 W HN 0.433 nan 8.180 nan 0.000 0.561 189 N N 1.572 120.082 118.700 -0.316 0.000 2.420 189 N HA -0.050 4.804 4.740 0.190 0.000 0.262 189 N C 1.106 176.354 175.510 -0.436 0.000 1.144 189 N CA 0.386 53.253 53.050 -0.305 0.000 0.952 189 N CB 0.831 39.201 38.487 -0.195 0.000 1.081 189 N HN 0.282 nan 8.380 nan 0.000 0.480 190 S N 2.547 117.915 115.700 -0.553 0.000 2.522 190 S HA 0.104 4.688 4.470 0.190 0.000 0.227 190 S C 1.440 175.894 174.600 -0.243 0.000 0.986 190 S CA 0.497 58.178 58.200 -0.865 0.000 0.929 190 S CB -0.468 62.187 63.200 -0.908 0.000 0.769 190 S HN 0.912 nan 8.310 nan 0.000 0.529 191 G N 0.743 109.396 108.800 -0.245 0.000 2.179 191 G HA2 -0.263 3.811 3.960 0.190 0.000 0.260 191 G HA3 -0.263 3.811 3.960 0.190 0.000 0.260 191 G C 0.001 174.470 174.900 -0.718 0.000 0.977 191 G CA 0.436 45.380 45.100 -0.261 0.000 0.641 191 G HN 0.549 nan 8.290 nan 0.000 0.533 192 M N -0.138 119.077 119.600 -0.643 0.000 2.277 192 M HA 0.734 5.327 4.480 0.190 0.000 0.350 192 M C -0.305 175.625 176.300 -0.617 0.000 1.180 192 M CA -0.265 54.710 55.300 -0.542 0.000 1.103 192 M CB 0.951 33.321 32.600 -0.383 0.000 1.577 192 M HN 0.066 nan 8.290 nan 0.000 0.459 193 F N 1.947 121.939 119.950 0.070 0.000 2.613 193 F HA 0.774 5.416 4.527 0.191 0.000 0.314 193 F C -0.968 174.707 175.800 -0.209 0.000 1.075 193 F CA -1.042 56.960 58.000 0.004 0.000 0.945 193 F CB 1.530 40.430 39.000 -0.167 0.000 1.310 193 F HN 0.331 nan 8.300 nan 0.000 0.467 194 L N 2.598 123.864 121.223 0.071 0.000 2.470 194 L HA 0.757 5.211 4.340 0.190 0.000 0.268 194 L C -1.969 174.972 176.870 0.119 0.000 0.964 194 L CA -0.393 54.415 54.840 -0.053 0.000 0.839 194 L CB 1.494 43.620 42.059 0.113 0.000 1.276 194 L HN 0.714 nan 8.230 nan 0.000 0.403 195 W N 2.529 123.908 121.300 0.132 0.000 3.059 195 W HA 0.590 5.364 4.660 0.190 0.000 0.329 195 W C -1.683 174.893 176.519 0.094 0.000 1.246 195 W CA -1.256 56.169 57.345 0.134 0.000 1.190 195 W CB 0.579 30.119 29.460 0.134 0.000 1.423 195 W HN 0.419 nan 8.180 nan 0.000 0.571 196 K N 1.618 122.278 120.400 0.434 0.000 2.322 196 K HA 0.453 4.887 4.320 0.190 0.000 0.283 196 K C 1.175 177.984 176.600 0.349 0.000 1.042 196 K CA 0.330 56.797 56.287 0.301 0.000 0.958 196 K CB 1.549 34.165 32.500 0.193 0.000 0.984 196 K HN 0.654 nan 8.250 nan 0.000 0.473 197 A N 3.333 126.329 122.820 0.293 0.000 1.903 197 A HA -0.276 4.158 4.320 0.190 0.000 0.219 197 A C 2.134 179.803 177.584 0.142 0.000 1.191 197 A CA 2.039 54.228 52.037 0.253 0.000 0.638 197 A CB -0.363 18.733 19.000 0.159 0.000 0.823 197 A HN 0.740 nan 8.150 nan 0.000 0.451 198 R N 0.046 120.606 120.500 0.101 0.000 2.090 198 R HA -0.052 4.402 4.340 0.190 0.000 0.228 198 R C 1.965 178.275 176.300 0.017 0.000 1.110 198 R CA 1.980 58.108 56.100 0.045 0.000 0.973 198 R CB -0.665 29.662 30.300 0.046 0.000 0.869 198 R HN 0.688 nan 8.270 nan 0.000 0.440 199 E N -1.019 119.213 120.200 0.054 0.000 2.047 199 E HA -0.184 4.280 4.350 0.190 0.000 0.191 199 E C 1.573 178.135 176.600 -0.062 0.000 0.987 199 E CA 1.302 57.715 56.400 0.022 0.000 0.799 199 E CB -0.308 29.447 29.700 0.092 0.000 0.752 199 E HN 0.359 nan 8.360 nan 0.000 0.449 200 F N 1.051 120.828 119.950 -0.289 0.000 2.134 200 F HA -0.149 4.492 4.527 0.190 0.000 0.299 200 F C 1.819 177.396 175.800 -0.372 0.000 1.097 200 F CA 1.370 59.015 58.000 -0.592 0.000 1.264 200 F CB -0.198 37.974 39.000 -1.381 0.000 1.001 200 F HN 0.029 nan 8.300 nan 0.000 0.479 201 I N 0.393 120.779 120.570 -0.308 0.000 2.127 201 I HA -0.326 3.957 4.170 0.190 0.000 0.241 201 I C 2.364 178.352 176.117 -0.216 0.000 1.075 201 I CA 1.910 63.052 61.300 -0.263 0.000 1.334 201 I CB -0.630 37.290 38.000 -0.132 0.000 1.040 201 I HN 0.166 nan 8.210 nan 0.000 0.405 202 E N 0.216 120.297 120.200 -0.199 0.000 2.130 202 E HA -0.308 4.155 4.350 0.190 0.000 0.196 202 E C 2.022 178.447 176.600 -0.291 0.000 0.998 202 E CA 1.530 57.789 56.400 -0.234 0.000 0.806 202 E CB -0.063 29.549 29.700 -0.146 0.000 0.738 202 E HN 0.346 nan 8.360 nan 0.000 0.459 203 E N -0.045 119.965 120.200 -0.315 0.000 2.152 203 E HA -0.099 4.365 4.350 0.190 0.000 0.192 203 E C 1.858 178.239 176.600 -0.365 0.000 0.983 203 E CA 0.425 56.638 56.400 -0.313 0.000 0.818 203 E CB 0.237 29.758 29.700 -0.298 0.000 0.758 203 E HN 0.034 nan 8.360 nan 0.000 0.467 204 V N 0.738 120.374 119.914 -0.464 0.000 2.515 204 V HA -0.199 4.035 4.120 0.190 0.000 0.250 204 V C 2.303 178.246 176.094 -0.251 0.000 1.058 204 V CA 1.830 63.925 62.300 -0.342 0.000 1.064 204 V CB -0.455 31.234 31.823 -0.223 0.000 0.675 204 V HN 0.239 nan 8.190 nan 0.000 0.461 205 K N 0.032 120.201 120.400 -0.384 0.000 2.147 205 K HA -0.142 4.292 4.320 0.190 0.000 0.205 205 K C 1.870 178.294 176.600 -0.295 0.000 1.049 205 K CA 1.557 57.527 56.287 -0.528 0.000 0.936 205 K CB -0.015 31.932 32.500 -0.923 0.000 0.722 205 K HN 0.352 nan 8.250 nan 0.000 0.446 206 V N -0.292 119.473 119.914 -0.248 0.000 2.575 206 V HA -0.163 4.071 4.120 0.190 0.000 0.242 206 V C 2.269 178.280 176.094 -0.140 0.000 1.045 206 V CA 1.005 63.202 62.300 -0.172 0.000 1.065 206 V CB 0.103 31.834 31.823 -0.154 0.000 0.717 206 V HN 0.466 nan 8.190 nan 0.000 0.467 207 C N -0.247 118.958 119.300 -0.157 0.000 2.466 207 C HA 0.044 4.618 4.460 0.190 0.000 0.278 207 C C 1.023 175.948 174.990 -0.108 0.000 1.288 207 C CA 0.390 59.331 59.018 -0.128 0.000 1.722 207 C CB -0.682 26.969 27.740 -0.148 0.000 2.017 207 C HN 0.555 nan 8.230 nan 0.000 0.488 208 E N -0.863 119.261 120.200 -0.125 0.000 2.404 208 E HA 0.133 4.597 4.350 0.190 0.000 0.298 208 E C -2.249 174.289 176.600 -0.103 0.000 0.908 208 E CA -1.011 55.328 56.400 -0.102 0.000 0.808 208 E CB 1.770 31.416 29.700 -0.090 0.000 1.380 208 E HN 0.038 nan 8.360 nan 0.000 0.392 209 P HA -0.169 nan 4.420 nan 0.000 0.217 209 P C 1.634 178.906 177.300 -0.046 0.000 1.150 209 P CA 0.911 63.992 63.100 -0.033 0.000 0.832 209 P CB 0.345 32.030 31.700 -0.025 0.000 0.787 210 S N -0.529 115.125 115.700 -0.077 0.000 2.393 210 S HA -0.257 4.327 4.470 0.190 0.000 0.235 210 S C 1.788 176.292 174.600 -0.161 0.000 1.061 210 S CA 1.854 59.993 58.200 -0.101 0.000 1.129 210 S CB -1.057 62.085 63.200 -0.097 0.000 1.011 210 S HN -0.081 nan 8.310 nan 0.000 0.436 211 I N 0.118 120.561 120.570 -0.210 0.000 2.179 211 I HA -0.091 4.193 4.170 0.190 0.000 0.242 211 I C 2.181 177.981 176.117 -0.528 0.000 1.088 211 I CA 1.730 62.816 61.300 -0.356 0.000 1.357 211 I CB -0.733 37.047 38.000 -0.367 0.000 1.051 211 I HN 0.494 nan 8.210 nan 0.000 0.409 212 Y N 1.502 121.464 120.300 -0.564 0.000 2.097 212 Y HA -0.322 4.342 4.550 0.190 0.000 0.282 212 Y C 2.571 178.289 175.900 -0.303 0.000 1.152 212 Y CA 2.094 59.861 58.100 -0.554 0.000 1.136 212 Y CB -0.287 38.034 38.460 -0.232 0.000 0.975 212 Y HN 0.112 nan 8.280 nan 0.000 0.498 213 E N 0.338 120.421 120.200 -0.195 0.000 2.153 213 E HA -0.182 4.282 4.350 0.190 0.000 0.194 213 E C 1.850 178.302 176.600 -0.247 0.000 0.988 213 E CA 1.490 57.760 56.400 -0.215 0.000 0.811 213 E CB -0.303 29.375 29.700 -0.037 0.000 0.746 213 E HN 0.471 nan 8.360 nan 0.000 0.466 214 N N -0.674 117.886 118.700 -0.233 0.000 2.354 214 N HA -0.030 4.824 4.740 0.190 0.000 0.179 214 N C 1.247 176.646 175.510 -0.184 0.000 1.021 214 N CA 0.728 53.668 53.050 -0.183 0.000 0.887 214 N CB 0.218 38.605 38.487 -0.167 0.000 0.974 214 N HN 0.232 nan 8.380 nan 0.000 0.437 215 L N -0.025 121.031 121.223 -0.279 0.000 2.701 215 L HA 0.145 4.599 4.340 0.190 0.000 0.238 215 L C 1.974 178.818 176.870 -0.044 0.000 1.106 215 L CA 0.017 54.763 54.840 -0.156 0.000 0.898 215 L CB 0.178 42.112 42.059 -0.209 0.000 1.188 215 L HN -0.132 nan 8.230 nan 0.000 0.508 216 K N 1.053 121.318 120.400 -0.224 0.000 2.063 216 K HA -0.202 4.232 4.320 0.190 0.000 0.208 216 K C 1.218 177.787 176.600 -0.052 0.000 1.048 216 K CA 1.969 58.153 56.287 -0.172 0.000 0.928 216 K CB -0.124 31.939 32.500 -0.728 0.000 0.713 216 K HN 0.120 nan 8.250 nan 0.000 0.442 217 D N -0.418 119.936 120.400 -0.076 0.000 2.348 217 D HA 0.037 4.791 4.640 0.190 0.000 0.211 217 D C -0.286 176.016 176.300 0.003 0.000 0.998 217 D CA 0.136 54.119 54.000 -0.028 0.000 0.873 217 D CB 0.246 41.023 40.800 -0.038 0.000 0.925 217 D HN -0.042 nan 8.370 nan 0.000 0.524 218 V N 1.724 121.647 119.914 0.014 0.000 2.637 218 V HA 0.021 4.255 4.120 0.190 0.000 0.296 218 V C 0.356 176.483 176.094 0.055 0.000 1.046 218 V CA -0.606 61.712 62.300 0.031 0.000 1.066 218 V CB 1.270 33.115 31.823 0.037 0.000 0.968 218 V HN 0.020 nan 8.190 nan 0.000 0.483 219 D N 6.304 126.729 120.400 0.042 0.000 2.317 219 D HA 0.240 4.994 4.640 0.190 0.000 0.252 219 D C -1.600 174.732 176.300 0.053 0.000 1.174 219 D CA -2.135 51.894 54.000 0.048 0.000 0.866 219 D CB 1.897 42.720 40.800 0.037 0.000 1.127 219 D HN 0.193 nan 8.370 nan 0.000 0.467 220 P HA -0.063 nan 4.420 nan 0.000 0.219 220 P C 0.916 178.246 177.300 0.050 0.000 1.146 220 P CA 0.967 64.110 63.100 0.071 0.000 0.808 220 P CB 0.267 32.024 31.700 0.095 0.000 0.779 221 R N -1.898 118.635 120.500 0.054 0.000 2.280 221 R HA 0.083 4.537 4.340 0.190 0.000 0.195 221 R C 0.718 177.060 176.300 0.070 0.000 0.935 221 R CA -0.046 56.091 56.100 0.060 0.000 1.033 221 R CB -0.399 29.932 30.300 0.051 0.000 0.964 221 R HN 0.111 nan 8.270 nan 0.000 0.489 222 N N 1.272 120.005 118.700 0.055 0.000 2.399 222 N HA -0.071 4.783 4.740 0.190 0.000 0.259 222 N C 0.372 175.921 175.510 0.064 0.000 1.160 222 N CA -0.001 53.086 53.050 0.061 0.000 0.946 222 N CB 0.357 38.865 38.487 0.036 0.000 1.156 222 N HN -0.026 nan 8.380 nan 0.000 0.489 223 F N 3.905 123.830 119.950 -0.041 0.000 2.084 223 F HA -0.109 4.532 4.527 0.189 0.000 0.296 223 F C 1.772 177.536 175.800 -0.059 0.000 1.111 223 F CA 1.482 59.442 58.000 -0.068 0.000 1.224 223 F CB 0.159 39.115 39.000 -0.073 0.000 0.991 223 F HN 0.490 nan 8.300 nan 0.000 0.471 224 E N 0.351 120.612 120.200 0.103 0.000 2.070 224 E HA -0.264 4.200 4.350 0.190 0.000 0.197 224 E C 2.083 178.638 176.600 -0.075 0.000 1.004 224 E CA 1.660 58.067 56.400 0.011 0.000 0.805 224 E CB -0.406 29.332 29.700 0.064 0.000 0.744 224 E HN 0.392 nan 8.360 nan 0.000 0.451 225 E N 0.099 120.271 120.200 -0.047 0.000 2.051 225 E HA -0.144 4.320 4.350 0.190 0.000 0.192 225 E C 1.861 178.416 176.600 -0.075 0.000 0.991 225 E CA 0.672 57.047 56.400 -0.043 0.000 0.799 225 E CB -0.392 29.300 29.700 -0.014 0.000 0.748 225 E HN 0.224 nan 8.360 nan 0.000 0.449 226 L N 1.026 122.170 121.223 -0.132 0.000 2.131 226 L HA -0.086 4.368 4.340 0.190 0.000 0.210 226 L C 2.233 178.943 176.870 -0.267 0.000 1.092 226 L CA 1.881 56.616 54.840 -0.174 0.000 0.759 226 L CB -0.495 41.399 42.059 -0.274 0.000 0.903 226 L HN 0.088 nan 8.230 nan 0.000 0.435 227 K N -0.587 119.559 120.400 -0.424 0.000 2.097 227 K HA -0.202 4.232 4.320 0.190 0.000 0.206 227 K C 2.044 178.566 176.600 -0.129 0.000 1.049 227 K CA 1.452 57.509 56.287 -0.384 0.000 0.933 227 K CB 0.059 32.290 32.500 -0.447 0.000 0.717 227 K HN 0.352 nan 8.250 nan 0.000 0.442 228 K N -0.131 120.219 120.400 -0.085 0.000 2.031 228 K HA -0.039 4.395 4.320 0.190 0.000 0.205 228 K C 2.125 178.724 176.600 -0.002 0.000 1.049 228 K CA 1.137 57.406 56.287 -0.031 0.000 0.939 228 K CB -0.102 32.382 32.500 -0.027 0.000 0.717 228 K HN 0.114 nan 8.250 nan 0.000 0.438 229 A N 0.426 123.254 122.820 0.013 0.000 1.969 229 A HA -0.150 4.284 4.320 0.190 0.000 0.218 229 A C 1.762 179.383 177.584 0.062 0.000 1.169 229 A CA 1.176 53.229 52.037 0.027 0.000 0.635 229 A CB -0.617 18.404 19.000 0.036 0.000 0.810 229 A HN 0.268 nan 8.150 nan 0.000 0.445 230 Y N 0.590 120.835 120.300 -0.092 0.000 2.439 230 Y HA -0.088 4.576 4.550 0.189 0.000 0.292 230 Y C 2.268 178.135 175.900 -0.054 0.000 1.130 230 Y CA 1.314 59.370 58.100 -0.074 0.000 1.254 230 Y CB -0.214 38.194 38.460 -0.087 0.000 1.000 230 Y HN 0.506 nan 8.280 nan 0.000 0.554 231 E N -0.181 120.062 120.200 0.071 0.000 2.106 231 E HA -0.190 4.274 4.350 0.190 0.000 0.192 231 E C 1.826 178.421 176.600 -0.009 0.000 0.984 231 E CA 1.244 57.661 56.400 0.028 0.000 0.806 231 E CB -0.094 29.615 29.700 0.016 0.000 0.750 231 E HN 0.426 nan 8.360 nan 0.000 0.458 232 K N 0.439 120.821 120.400 -0.030 0.000 2.296 232 K HA 0.055 4.489 4.320 0.190 0.000 0.200 232 K C 0.265 176.813 176.600 -0.086 0.000 1.048 232 K CA 0.223 56.479 56.287 -0.052 0.000 0.966 232 K CB 0.500 32.966 32.500 -0.056 0.000 0.754 232 K HN -0.071 nan 8.250 nan 0.000 0.466 233 V N 4.287 124.123 119.914 -0.130 0.000 2.465 233 V HA 0.133 4.367 4.120 0.190 0.000 0.279 233 V C -2.008 173.982 176.094 -0.173 0.000 1.045 233 V CA -1.999 60.180 62.300 -0.202 0.000 0.938 233 V CB 1.152 32.758 31.823 -0.362 0.000 0.986 233 V HN 0.109 nan 8.190 nan 0.000 0.467 234 P HA 0.120 nan 4.420 nan 0.000 0.274 234 P C -0.531 176.719 177.300 -0.083 0.000 1.246 234 P CA -0.311 62.735 63.100 -0.090 0.000 0.795 234 P CB 0.847 32.504 31.700 -0.072 0.000 1.006 235 S N 1.446 117.126 115.700 -0.033 0.000 2.411 235 S HA 0.546 5.130 4.470 0.190 0.000 0.294 235 S C -0.324 174.288 174.600 0.020 0.000 1.115 235 S CA -0.648 57.556 58.200 0.006 0.000 1.071 235 S CB -1.227 61.996 63.200 0.037 0.000 0.967 235 S HN 0.467 nan 8.310 nan 0.000 0.488 236 I N 4.231 124.826 120.570 0.042 0.000 2.710 236 I HA 0.331 4.615 4.170 0.190 0.000 0.290 236 I C -0.094 176.102 176.117 0.133 0.000 1.318 236 I CA -0.355 60.992 61.300 0.078 0.000 1.045 236 I CB 1.956 39.979 38.000 0.039 0.000 1.307 236 I HN 0.737 nan 8.210 nan 0.000 0.424 237 S N 5.052 120.882 115.700 0.217 0.000 2.576 237 S HA 0.048 4.632 4.470 0.190 0.000 0.272 237 S C 0.955 175.649 174.600 0.157 0.000 1.352 237 S CA 0.057 58.385 58.200 0.214 0.000 1.021 237 S CB 1.728 65.084 63.200 0.260 0.000 0.887 237 S HN 0.688 nan 8.310 nan 0.000 0.542 238 V N 1.648 121.634 119.914 0.120 0.000 2.809 238 V HA -0.104 4.130 4.120 0.190 0.000 0.256 238 V C 1.480 177.523 176.094 -0.085 0.000 1.080 238 V CA 2.299 64.623 62.300 0.039 0.000 1.102 238 V CB -1.251 30.590 31.823 0.029 0.000 0.705 238 V HN 0.963 nan 8.190 nan 0.000 0.475 239 D N -0.680 119.688 120.400 -0.053 0.000 2.078 239 D HA -0.208 4.545 4.640 0.190 0.000 0.193 239 D C 1.919 178.096 176.300 -0.206 0.000 0.990 239 D CA 1.998 55.899 54.000 -0.165 0.000 0.827 239 D CB -0.320 40.457 40.800 -0.038 0.000 0.975 239 D HN 0.567 nan 8.370 nan 0.000 0.451 240 Y N 0.748 121.055 120.300 0.012 0.000 2.293 240 Y HA 0.051 4.715 4.550 0.190 0.000 0.291 240 Y C 2.373 178.251 175.900 -0.037 0.000 1.137 240 Y CA 0.783 58.887 58.100 0.006 0.000 1.202 240 Y CB -0.513 37.969 38.460 0.038 0.000 0.990 240 Y HN -0.030 nan 8.280 nan 0.000 0.537 241 A N -1.234 121.644 122.820 0.098 0.000 1.930 241 A HA 0.045 4.479 4.320 0.190 0.000 0.215 241 A C 2.001 179.551 177.584 -0.057 0.000 1.176 241 A CA 2.046 54.095 52.037 0.020 0.000 0.632 241 A CB -0.461 18.548 19.000 0.015 0.000 0.819 241 A HN 0.220 nan 8.150 nan 0.000 0.445 242 V N -1.907 117.944 119.914 -0.105 0.000 3.279 242 V HA 0.007 4.241 4.120 0.190 0.000 0.213 242 V C 2.176 178.143 176.094 -0.212 0.000 1.335 242 V CA 0.690 62.895 62.300 -0.158 0.000 1.317 242 V CB -0.467 31.261 31.823 -0.158 0.000 1.209 242 V HN 0.304 nan 8.190 nan 0.000 0.525 243 M N 0.557 119.952 119.600 -0.342 0.000 2.080 243 M HA -0.156 4.438 4.480 0.190 0.000 0.260 243 M C 1.978 177.952 176.300 -0.544 0.000 1.068 243 M CA 1.708 56.661 55.300 -0.577 0.000 1.109 243 M CB -1.184 30.725 32.600 -1.152 0.000 1.342 243 M HN 0.426 nan 8.290 nan 0.000 0.405 244 E N 0.281 120.223 120.200 -0.429 0.000 2.268 244 E HA -0.155 4.309 4.350 0.190 0.000 0.195 244 E C 1.614 178.194 176.600 -0.034 0.000 0.995 244 E CA 0.895 57.217 56.400 -0.130 0.000 0.836 244 E CB 0.232 29.926 29.700 -0.011 0.000 0.763 244 E HN 0.515 nan 8.360 nan 0.000 0.491 245 K N -0.462 119.896 120.400 -0.070 0.000 2.348 245 K HA 0.117 4.551 4.320 0.190 0.000 0.194 245 K C 0.812 177.381 176.600 -0.053 0.000 1.052 245 K CA -0.139 56.124 56.287 -0.041 0.000 1.004 245 K CB 0.699 33.172 32.500 -0.045 0.000 0.873 245 K HN -0.159 nan 8.250 nan 0.000 0.523 246 S N 1.256 116.908 115.700 -0.080 0.000 2.576 246 S HA 0.094 4.678 4.470 0.190 0.000 0.276 246 S C 0.363 174.938 174.600 -0.041 0.000 1.339 246 S CA -0.246 57.911 58.200 -0.072 0.000 1.039 246 S CB 0.634 63.780 63.200 -0.089 0.000 0.902 246 S HN 0.105 nan 8.310 nan 0.000 0.516 247 K N 2.429 122.806 120.400 -0.038 0.000 2.437 247 K HA 0.242 4.676 4.320 0.190 0.000 0.205 247 K C 0.153 176.736 176.600 -0.029 0.000 1.026 247 K CA 0.062 56.333 56.287 -0.027 0.000 1.153 247 K CB 0.364 32.848 32.500 -0.027 0.000 0.863 247 K HN 0.384 nan 8.250 nan 0.000 0.502 248 K N 1.083 121.464 120.400 -0.031 0.000 2.972 248 K HA 0.172 4.606 4.320 0.190 0.000 0.209 248 K C -0.868 175.702 176.600 -0.051 0.000 1.128 248 K CA -0.160 56.107 56.287 -0.033 0.000 1.024 248 K CB 1.506 34.000 32.500 -0.010 0.000 0.754 248 K HN -0.127 nan 8.250 nan 0.000 0.454 249 V N 2.222 122.108 119.914 -0.047 0.000 2.385 249 V HA 0.245 4.479 4.120 0.190 0.000 0.269 249 V C 0.208 176.211 176.094 -0.152 0.000 1.043 249 V CA -0.505 61.770 62.300 -0.041 0.000 0.906 249 V CB 0.590 32.456 31.823 0.071 0.000 0.995 249 V HN 0.244 nan 8.190 nan 0.000 0.467 250 R N 3.191 123.462 120.500 -0.383 0.000 2.643 250 R HA 0.764 5.218 4.340 0.190 0.000 0.272 250 R C -0.722 175.324 176.300 -0.423 0.000 0.995 250 R CA -0.545 55.195 56.100 -0.599 0.000 1.032 250 R CB 1.898 31.365 30.300 -1.389 0.000 1.126 250 R HN 0.487 nan 8.270 nan 0.000 0.505 251 V N 1.959 121.715 119.914 -0.263 0.000 2.735 251 V HA 0.597 4.831 4.120 0.190 0.000 0.310 251 V C -1.214 174.849 176.094 -0.052 0.000 1.061 251 V CA -0.734 61.486 62.300 -0.134 0.000 0.913 251 V CB 2.239 33.997 31.823 -0.108 0.000 1.005 251 V HN 0.433 nan 8.190 nan 0.000 0.428 252 V N 6.534 126.402 119.914 -0.077 0.000 2.495 252 V HA 0.468 4.702 4.120 0.190 0.000 0.298 252 V C -0.051 176.019 176.094 -0.039 0.000 1.031 252 V CA -1.043 61.243 62.300 -0.023 0.000 0.871 252 V CB 1.874 33.653 31.823 -0.074 0.000 0.988 252 V HN 0.861 nan 8.190 nan 0.000 0.432 253 K N 3.410 123.796 120.400 -0.024 0.000 2.412 253 K HA 0.511 4.945 4.320 0.190 0.000 0.284 253 K C 0.191 176.739 176.600 -0.088 0.000 1.046 253 K CA 0.005 56.245 56.287 -0.078 0.000 0.999 253 K CB 0.850 33.309 32.500 -0.069 0.000 0.941 253 K HN 0.806 nan 8.250 nan 0.000 0.474 254 A N 2.655 125.358 122.820 -0.195 0.000 2.366 254 A HA 0.064 4.498 4.320 0.190 0.000 0.272 254 A C 0.244 177.529 177.584 -0.500 0.000 1.135 254 A CA -0.438 51.351 52.037 -0.413 0.000 0.804 254 A CB 0.333 18.879 19.000 -0.756 0.000 1.064 254 A HN 0.744 nan 8.150 nan 0.000 0.499 255 D N 1.357 121.524 120.400 -0.389 0.000 2.358 255 D HA 0.243 4.997 4.640 0.190 0.000 0.224 255 D C -0.667 175.607 176.300 -0.043 0.000 1.123 255 D CA 0.495 54.412 54.000 -0.138 0.000 0.833 255 D CB -0.170 40.648 40.800 0.030 0.000 0.946 255 D HN 0.463 nan 8.370 nan 0.000 0.505 256 F N -0.864 119.119 119.950 0.055 0.000 2.629 256 F HA 0.545 5.186 4.527 0.188 0.000 0.316 256 F C 0.125 175.984 175.800 0.098 0.000 1.081 256 F CA -1.313 56.731 58.000 0.073 0.000 0.954 256 F CB 0.609 39.667 39.000 0.097 0.000 1.337 256 F HN -0.399 nan 8.300 nan 0.000 0.474 257 E N 0.512 120.899 120.200 0.311 0.000 2.374 257 E HA 0.241 4.705 4.350 0.190 0.000 0.260 257 E C -1.614 175.251 176.600 0.443 0.000 1.101 257 E CA -0.138 56.421 56.400 0.264 0.000 0.907 257 E CB 1.960 31.743 29.700 0.140 0.000 1.014 257 E HN 0.873 nan 8.360 nan 0.000 0.427 258 W N 0.561 121.938 121.300 0.128 0.000 3.275 258 W HA 0.356 5.129 4.660 0.189 0.000 0.306 258 W C -1.532 174.977 176.519 -0.017 0.000 1.259 258 W CA -0.361 57.040 57.345 0.094 0.000 1.194 258 W CB 1.387 30.963 29.460 0.195 0.000 1.375 258 W HN 0.411 nan 8.180 nan 0.000 0.564 259 S N 2.409 117.436 115.700 -1.123 0.000 2.537 259 S HA 0.192 4.776 4.470 0.190 0.000 0.270 259 S C -0.220 173.348 174.600 -1.721 0.000 1.142 259 S CA -0.011 57.385 58.200 -1.340 0.000 0.870 259 S CB 1.430 64.283 63.200 -0.579 0.000 1.112 259 S HN 0.727 nan 8.310 nan 0.000 0.466 260 D N 3.290 122.769 120.400 -1.535 0.000 2.350 260 D HA 0.047 4.801 4.640 0.190 0.000 0.213 260 D C 0.692 176.708 176.300 -0.473 0.000 1.031 260 D CA 0.111 53.406 54.000 -1.176 0.000 0.861 260 D CB -0.320 40.025 40.800 -0.758 0.000 0.926 260 D HN 0.741 nan 8.370 nan 0.000 0.520 261 L N 0.493 121.526 121.223 -0.317 0.000 3.660 261 L HA -0.213 4.241 4.340 0.190 0.000 0.440 261 L C 1.578 178.503 176.870 0.092 0.000 1.262 261 L CA 0.002 54.811 54.840 -0.053 0.000 0.837 261 L CB -1.762 40.261 42.059 -0.060 0.000 1.689 261 L HN 0.254 nan 8.230 nan 0.000 0.890 262 G N 0.198 108.997 108.800 -0.002 0.000 2.408 262 G HA2 -0.074 4.000 3.960 0.190 0.000 0.217 262 G HA3 -0.074 4.000 3.960 0.190 0.000 0.217 262 G C 0.638 175.486 174.900 -0.088 0.000 1.150 262 G CA 1.438 46.536 45.100 -0.003 0.000 0.776 262 G HN 0.736 nan 8.290 nan 0.000 0.542 263 N N -3.522 115.060 118.700 -0.197 0.000 3.378 263 N HA 0.113 4.967 4.740 0.190 0.000 0.294 263 N C 0.055 175.274 175.510 -0.484 0.000 1.544 263 N CA -0.878 51.789 53.050 -0.638 0.000 0.872 263 N CB -0.112 38.166 38.487 -0.349 0.000 1.670 263 N HN -0.030 nan 8.380 nan 0.000 0.551 264 W N -0.481 120.564 121.300 -0.426 0.000 2.374 264 W HA -0.008 4.761 4.660 0.182 0.000 0.288 264 W C 2.400 178.813 176.519 -0.177 0.000 1.218 264 W CA 1.293 58.550 57.345 -0.147 0.000 1.245 264 W CB -0.026 29.410 29.460 -0.041 0.000 1.126 264 W HN 0.609 nan 8.180 nan 0.000 0.545 265 S N -0.120 115.605 115.700 0.043 0.000 2.383 265 S HA -0.199 4.385 4.470 0.190 0.000 0.229 265 S C 1.946 176.466 174.600 -0.134 0.000 1.030 265 S CA 1.914 60.066 58.200 -0.080 0.000 1.002 265 S CB -0.492 62.676 63.200 -0.054 0.000 0.829 265 S HN 0.173 nan 8.310 nan 0.000 0.467 266 S N 0.754 116.407 115.700 -0.078 0.000 2.400 266 S HA -0.075 4.509 4.470 0.190 0.000 0.232 266 S C 1.841 176.423 174.600 -0.030 0.000 1.025 266 S CA 1.343 59.502 58.200 -0.068 0.000 0.993 266 S CB -0.421 62.755 63.200 -0.040 0.000 0.808 266 S HN 0.436 nan 8.310 nan 0.000 0.478 267 V N 2.107 122.037 119.914 0.027 0.000 2.453 267 V HA -0.070 4.164 4.120 0.190 0.000 0.247 267 V C 2.679 178.649 176.094 -0.206 0.000 1.048 267 V CA 1.292 63.644 62.300 0.087 0.000 1.049 267 V CB -0.638 31.362 31.823 0.296 0.000 0.672 267 V HN 0.356 nan 8.190 nan 0.000 0.457 268 R N 0.868 120.955 120.500 -0.690 0.000 2.083 268 R HA -0.231 4.223 4.340 0.190 0.000 0.237 268 R C 2.284 178.334 176.300 -0.417 0.000 1.137 268 R CA 2.287 57.836 56.100 -0.919 0.000 0.951 268 R CB -0.531 29.177 30.300 -0.986 0.000 0.851 268 R HN 0.561 nan 8.270 nan 0.000 0.434 269 E N 0.554 120.577 120.200 -0.295 0.000 2.171 269 E HA -0.151 4.313 4.350 0.190 0.000 0.197 269 E C 1.977 178.507 176.600 -0.118 0.000 0.997 269 E CA 1.644 57.931 56.400 -0.187 0.000 0.810 269 E CB -0.276 29.349 29.700 -0.126 0.000 0.738 269 E HN 0.546 nan 8.360 nan 0.000 0.467 270 I N -0.203 120.321 120.570 -0.077 0.000 2.585 270 I HA -0.076 4.208 4.170 0.190 0.000 0.254 270 I C 2.035 178.163 176.117 0.019 0.000 1.129 270 I CA 0.879 62.156 61.300 -0.038 0.000 1.455 270 I CB -0.106 37.877 38.000 -0.029 0.000 1.111 270 I HN 0.085 nan 8.210 nan 0.000 0.433 271 E N 0.711 120.960 120.200 0.082 0.000 2.276 271 E HA 0.211 4.675 4.350 0.190 0.000 0.193 271 E C 0.794 177.465 176.600 0.119 0.000 0.983 271 E CA 0.486 56.984 56.400 0.163 0.000 0.861 271 E CB 0.385 30.287 29.700 0.336 0.000 0.817 271 E HN 0.449 nan 8.360 nan 0.000 0.485 272 G N 0.614 109.429 108.800 0.026 0.000 2.663 272 G HA2 -0.221 3.853 3.960 0.190 0.000 0.686 272 G HA3 -0.221 3.853 3.960 0.190 0.000 0.686 272 G C -0.775 174.183 174.900 0.098 0.000 1.246 272 G CA -0.868 44.229 45.100 -0.004 0.000 0.795 272 G HN 0.052 nan 8.290 nan 0.000 0.627 273 Y N 0.125 120.536 120.300 0.185 0.000 2.394 273 Y HA 0.424 4.993 4.550 0.032 0.000 0.351 273 Y C 1.893 177.903 175.900 0.183 0.000 1.272 273 Y CA 0.961 59.193 58.100 0.221 0.000 1.508 273 Y CB 0.396 38.933 38.460 0.128 0.000 1.369 273 Y HN 0.587 nan 8.280 nan 0.000 0.639 274 T N 2.562 117.306 114.554 0.317 0.000 2.875 274 T HA 0.201 4.665 4.350 0.190 0.000 0.284 274 T C -0.476 174.279 174.700 0.091 0.000 0.995 274 T CA -1.104 61.076 62.100 0.133 0.000 1.060 274 T CB 0.674 69.545 68.868 0.005 0.000 0.967 274 T HN 0.424 nan 8.240 nan 0.000 0.476 275 E N 2.437 122.672 120.200 0.058 0.000 2.316 275 E HA 0.096 4.560 4.350 0.190 0.000 0.275 275 E C -0.080 176.529 176.600 0.015 0.000 1.029 275 E CA -0.486 55.938 56.400 0.040 0.000 0.871 275 E CB 0.723 30.445 29.700 0.036 0.000 1.022 275 E HN 0.700 nan 8.360 nan 0.000 0.418 276 E N 2.249 122.457 120.200 0.013 0.000 2.465 276 E HA 0.063 4.527 4.350 0.190 0.000 0.260 276 E C -0.552 176.047 176.600 -0.002 0.000 0.980 276 E CA 0.111 56.512 56.400 0.001 0.000 0.927 276 E CB 0.459 30.159 29.700 0.000 0.000 0.934 276 E HN 0.650 nan 8.360 nan 0.000 0.459 277 S N 2.912 118.606 115.700 -0.010 0.000 2.819 277 S HA 0.201 4.785 4.470 0.190 0.000 0.299 277 S C 0.378 174.969 174.600 -0.015 0.000 1.192 277 S CA -0.583 57.610 58.200 -0.011 0.000 0.847 277 S CB 1.070 64.261 63.200 -0.015 0.000 1.224 277 S HN 0.522 nan 8.310 nan 0.000 0.537 278 D N 0.889 121.280 120.400 -0.016 0.000 2.158 278 D HA -0.057 4.696 4.640 0.190 0.000 0.197 278 D C 0.946 177.233 176.300 -0.022 0.000 0.995 278 D CA 1.493 55.482 54.000 -0.017 0.000 0.846 278 D CB -0.002 40.788 40.800 -0.018 0.000 0.941 278 D HN 0.609 nan 8.370 nan 0.000 0.456 279 E N -0.463 119.721 120.200 -0.028 0.000 2.538 279 E HA 0.150 4.614 4.350 0.190 0.000 0.207 279 E C -0.229 176.348 176.600 -0.038 0.000 1.002 279 E CA -0.043 56.337 56.400 -0.034 0.000 0.952 279 E CB 1.467 31.142 29.700 -0.042 0.000 1.031 279 E HN 0.002 nan 8.360 nan 0.000 0.476 280 V N 2.344 122.237 119.914 -0.034 0.000 2.419 280 V HA 0.327 4.561 4.120 0.190 0.000 0.287 280 V C -0.676 175.402 176.094 -0.025 0.000 1.017 280 V CA -0.714 61.564 62.300 -0.037 0.000 0.844 280 V CB 1.198 32.994 31.823 -0.044 0.000 1.011 280 V HN -0.026 nan 8.190 nan 0.000 0.429 281 I N 6.051 126.607 120.570 -0.024 0.000 2.354 281 I HA 0.484 4.768 4.170 0.190 0.000 0.292 281 I C -0.279 175.827 176.117 -0.017 0.000 0.989 281 I CA -0.165 61.124 61.300 -0.018 0.000 1.188 281 I CB 1.587 39.577 38.000 -0.017 0.000 1.342 281 I HN 0.347 nan 8.210 nan 0.000 0.457 282 L N 6.886 128.100 121.223 -0.014 0.000 2.342 282 L HA 0.595 5.049 4.340 0.190 0.000 0.276 282 L C -0.953 175.909 176.870 -0.014 0.000 0.997 282 L CA -0.796 54.035 54.840 -0.015 0.000 0.838 282 L CB 1.498 43.549 42.059 -0.014 0.000 1.224 282 L HN 0.222 nan 8.230 nan 0.000 0.416 283 V N 2.132 122.037 119.914 -0.015 0.000 2.384 283 V HA 0.243 4.477 4.120 0.190 0.000 0.287 283 V C 0.148 176.233 176.094 -0.015 0.000 1.020 283 V CA -0.569 61.722 62.300 -0.014 0.000 0.850 283 V CB 1.385 33.201 31.823 -0.012 0.000 0.987 283 V HN 0.816 nan 8.190 nan 0.000 0.436 284 D N 3.109 123.500 120.400 -0.016 0.000 2.686 284 D HA -0.155 4.599 4.640 0.190 0.000 0.235 284 D C 0.054 176.341 176.300 -0.022 0.000 1.160 284 D CA 1.085 55.075 54.000 -0.017 0.000 0.645 284 D CB -0.414 40.377 40.800 -0.015 0.000 1.039 284 D HN 0.600 nan 8.370 nan 0.000 0.423 285 S N 0.630 116.315 115.700 -0.026 0.000 2.720 285 S HA 0.337 4.920 4.470 0.190 0.000 0.278 285 S C -0.744 173.828 174.600 -0.047 0.000 1.172 285 S CA -0.923 57.258 58.200 -0.032 0.000 1.019 285 S CB 2.503 65.689 63.200 -0.025 0.000 1.049 285 S HN 0.050 nan 8.310 nan 0.000 0.483 286 D N 1.377 121.734 120.400 -0.072 0.000 2.350 286 D HA 0.485 5.239 4.640 0.190 0.000 0.238 286 D C -0.125 176.048 176.300 -0.212 0.000 0.989 286 D CA -0.690 53.237 54.000 -0.121 0.000 0.921 286 D CB 0.981 41.713 40.800 -0.114 0.000 1.297 286 D HN 0.466 nan 8.370 nan 0.000 0.490 287 R N -0.758 119.504 120.500 -0.397 0.000 3.267 287 R HA -0.124 4.330 4.340 0.190 0.000 0.254 287 R C -0.292 175.781 176.300 -0.379 0.000 0.993 287 R CA 0.164 55.679 56.100 -0.974 0.000 0.670 287 R CB -2.088 27.612 30.300 -1.000 0.000 1.125 287 R HN 0.314 nan 8.270 nan 0.000 0.434 288 V N -2.247 117.650 119.914 -0.028 0.000 2.667 288 V HA 0.802 5.036 4.120 0.190 0.000 0.308 288 V C -0.306 176.005 176.094 0.361 0.000 1.048 288 V CA -0.980 61.414 62.300 0.157 0.000 0.928 288 V CB 2.016 33.872 31.823 0.056 0.000 1.004 288 V HN 0.177 nan 8.190 nan 0.000 0.444 289 F N 4.030 124.071 119.950 0.152 0.000 2.403 289 F HA 0.803 5.447 4.527 0.196 0.000 0.355 289 F C -0.742 175.055 175.800 -0.006 0.000 1.119 289 F CA -0.789 57.270 58.000 0.099 0.000 1.007 289 F CB 1.614 40.669 39.000 0.092 0.000 1.194 289 F HN 0.461 nan 8.300 nan 0.000 0.443 290 V N 6.556 126.176 119.914 -0.490 0.000 2.443 290 V HA 0.392 4.626 4.120 0.190 0.000 0.293 290 V C -0.700 175.095 176.094 -0.499 0.000 1.021 290 V CA -0.944 61.115 62.300 -0.401 0.000 0.848 290 V CB 1.587 33.295 31.823 -0.191 0.000 0.998 290 V HN 0.437 nan 8.190 nan 0.000 0.424 291 K N 3.835 123.942 120.400 -0.489 0.000 2.299 291 K HA 0.392 4.825 4.320 0.190 0.000 0.268 291 K C 0.530 177.005 176.600 -0.209 0.000 1.075 291 K CA -0.213 55.862 56.287 -0.353 0.000 0.936 291 K CB 1.483 33.761 32.500 -0.369 0.000 1.228 291 K HN 0.914 nan 8.250 nan 0.000 0.454 292 T N -1.227 113.241 114.554 -0.143 0.000 2.726 292 T HA 0.139 4.603 4.350 0.190 0.000 0.294 292 T C 0.913 175.609 174.700 -0.006 0.000 1.013 292 T CA 0.015 62.070 62.100 -0.075 0.000 0.996 292 T CB 1.556 70.382 68.868 -0.069 0.000 1.016 292 T HN 0.656 nan 8.240 nan 0.000 0.529 293 H N 0.322 119.339 119.070 -0.088 0.000 3.287 293 H HA 0.278 4.947 4.556 0.189 0.000 0.151 293 H C 0.649 175.946 175.328 -0.053 0.000 1.116 293 H CA -0.097 55.908 56.048 -0.071 0.000 1.132 293 H CB 0.433 30.150 29.762 -0.074 0.000 1.219 293 H HN 0.529 nan 8.280 nan 0.000 0.361 294 N N 0.456 119.083 118.700 -0.121 0.000 2.184 294 N HA 0.093 4.947 4.740 0.190 0.000 0.206 294 N C -0.757 174.718 175.510 -0.058 0.000 1.151 294 N CA 0.133 53.087 53.050 -0.161 0.000 0.878 294 N CB 1.237 39.669 38.487 -0.092 0.000 1.014 294 N HN 0.413 nan 8.380 nan 0.000 0.512 295 K N -0.695 119.691 120.400 -0.024 0.000 2.533 295 K HA 0.593 5.027 4.320 0.190 0.000 0.272 295 K C -3.166 173.419 176.600 -0.024 0.000 0.985 295 K CA -1.694 54.581 56.287 -0.019 0.000 0.876 295 K CB 1.401 33.900 32.500 -0.003 0.000 1.452 295 K HN -0.323 nan 8.250 nan 0.000 0.439 296 P HA 0.183 nan 4.420 nan 0.000 0.269 296 P C -0.807 176.476 177.300 -0.028 0.000 1.215 296 P CA -0.108 62.975 63.100 -0.027 0.000 0.780 296 P CB 0.404 32.090 31.700 -0.023 0.000 0.898 297 I N 1.078 121.628 120.570 -0.034 0.000 2.478 297 I HA 0.494 4.778 4.170 0.190 0.000 0.287 297 I C -0.291 175.807 176.117 -0.033 0.000 1.042 297 I CA -0.870 60.408 61.300 -0.036 0.000 1.067 297 I CB 1.911 39.880 38.000 -0.051 0.000 1.233 297 I HN 0.292 nan 8.210 nan 0.000 0.431 298 A N 6.611 129.415 122.820 -0.026 0.000 2.304 298 A HA 0.803 5.237 4.320 0.190 0.000 0.323 298 A C -0.745 176.826 177.584 -0.023 0.000 1.195 298 A CA -0.466 51.557 52.037 -0.023 0.000 0.826 298 A CB 1.220 20.209 19.000 -0.018 0.000 1.184 298 A HN 0.435 nan 8.150 nan 0.000 0.496 299 V N 3.537 123.438 119.914 -0.022 0.000 2.407 299 V HA 0.430 4.664 4.120 0.190 0.000 0.291 299 V C -0.558 175.526 176.094 -0.017 0.000 1.018 299 V CA -0.454 61.834 62.300 -0.020 0.000 0.842 299 V CB 1.337 33.149 31.823 -0.019 0.000 0.996 299 V HN 0.635 nan 8.190 nan 0.000 0.426 300 V N 3.369 123.273 119.914 -0.016 0.000 2.444 300 V HA 0.758 4.992 4.120 0.190 0.000 0.294 300 V C 0.988 177.072 176.094 -0.015 0.000 1.022 300 V CA 0.233 62.524 62.300 -0.015 0.000 0.850 300 V CB 1.084 32.899 31.823 -0.014 0.000 0.992 300 V HN 1.150 nan 8.190 nan 0.000 0.426 301 G N 4.585 113.376 108.800 -0.015 0.000 2.176 301 G HA2 -0.211 3.863 3.960 0.190 0.000 0.252 301 G HA3 -0.211 3.863 3.960 0.190 0.000 0.252 301 G C -0.407 174.483 174.900 -0.016 0.000 1.024 301 G CA 0.428 45.519 45.100 -0.015 0.000 0.755 301 G HN 0.605 nan 8.290 nan 0.000 0.507 302 L N 0.038 121.250 121.223 -0.017 0.000 2.464 302 L HA 0.695 5.149 4.340 0.190 0.000 0.266 302 L C -0.159 176.700 176.870 -0.019 0.000 0.965 302 L CA -0.730 54.100 54.840 -0.015 0.000 0.833 302 L CB 2.436 44.487 42.059 -0.013 0.000 1.296 302 L HN 0.122 nan 8.230 nan 0.000 0.405 303 S N 0.444 116.133 115.700 -0.018 0.000 2.599 303 S HA 0.430 5.014 4.470 0.190 0.000 0.294 303 S C -0.827 173.768 174.600 -0.010 0.000 1.094 303 S CA -0.602 57.579 58.200 -0.032 0.000 0.931 303 S CB 1.889 65.060 63.200 -0.048 0.000 1.093 303 S HN 0.781 nan 8.310 nan 0.000 0.488 304 D N 0.298 120.687 120.400 -0.019 0.000 2.746 304 D HA -0.122 4.632 4.640 0.190 0.000 0.236 304 D C -0.277 176.079 176.300 0.094 0.000 1.129 304 D CA 0.792 54.823 54.000 0.051 0.000 0.691 304 D CB -1.597 39.238 40.800 0.058 0.000 1.077 304 D HN 0.408 nan 8.370 nan 0.000 0.432 305 V N -2.564 117.406 119.914 0.092 0.000 2.864 305 V HA 0.741 4.975 4.120 0.190 0.000 0.314 305 V C 0.408 176.584 176.094 0.136 0.000 1.073 305 V CA -1.064 61.291 62.300 0.093 0.000 0.956 305 V CB 2.882 34.730 31.823 0.043 0.000 1.023 305 V HN 0.072 nan 8.190 nan 0.000 0.435 306 I N 2.758 123.401 120.570 0.123 0.000 2.377 306 I HA 0.614 4.898 4.170 0.190 0.000 0.293 306 I C -0.887 175.235 176.117 0.008 0.000 0.987 306 I CA -0.839 60.541 61.300 0.134 0.000 1.185 306 I CB 2.014 40.104 38.000 0.149 0.000 1.341 306 I HN 0.442 nan 8.210 nan 0.000 0.455 307 V N 7.171 127.044 119.914 -0.067 0.000 2.483 307 V HA 0.475 4.709 4.120 0.190 0.000 0.297 307 V C -0.334 175.615 176.094 -0.242 0.000 1.027 307 V CA -0.514 61.713 62.300 -0.121 0.000 0.855 307 V CB 1.990 33.758 31.823 -0.092 0.000 0.995 307 V HN 0.410 nan 8.190 nan 0.000 0.424 308 I N 3.456 123.855 120.570 -0.285 0.000 2.436 308 I HA 0.521 4.805 4.170 0.190 0.000 0.289 308 I C -0.879 175.079 176.117 -0.264 0.000 1.010 308 I CA -0.387 60.682 61.300 -0.384 0.000 1.098 308 I CB 1.961 39.586 38.000 -0.624 0.000 1.266 308 I HN 0.586 nan 8.210 nan 0.000 0.434 309 D N 4.981 125.251 120.400 -0.217 0.000 2.425 309 D HA 0.600 5.354 4.640 0.190 0.000 0.240 309 D C -0.503 175.678 176.300 -0.198 0.000 1.080 309 D CA 0.070 53.968 54.000 -0.170 0.000 0.836 309 D CB 1.540 42.287 40.800 -0.088 0.000 1.125 309 D HN 0.724 nan 8.370 nan 0.000 0.525 310 T N 0.642 115.013 114.554 -0.305 0.000 2.864 310 T HA 0.515 4.979 4.350 0.190 0.000 0.299 310 T C -2.123 172.295 174.700 -0.471 0.000 1.166 310 T CA -1.666 60.181 62.100 -0.422 0.000 1.007 310 T CB 1.667 70.357 68.868 -0.298 0.000 1.219 310 T HN -0.054 nan 8.240 nan 0.000 0.506 311 P HA -0.091 nan 4.420 nan 0.000 0.217 311 P C 1.154 178.343 177.300 -0.184 0.000 1.151 311 P CA 1.139 64.051 63.100 -0.313 0.000 0.849 311 P CB -0.068 31.510 31.700 -0.205 0.000 0.787 312 N N -1.097 117.482 118.700 -0.200 0.000 2.396 312 N HA 0.070 4.924 4.740 0.190 0.000 0.180 312 N C 1.140 176.548 175.510 -0.170 0.000 1.028 312 N CA 1.338 54.304 53.050 -0.141 0.000 0.893 312 N CB -0.100 38.279 38.487 -0.180 0.000 0.967 312 N HN 0.216 nan 8.380 nan 0.000 0.440 313 G N -0.960 107.651 108.800 -0.315 0.000 2.320 313 G HA2 0.358 4.431 3.960 0.190 0.000 0.297 313 G HA3 0.358 4.431 3.960 0.190 0.000 0.297 313 G C -1.826 172.884 174.900 -0.317 0.000 1.344 313 G CA -0.878 44.067 45.100 -0.257 0.000 0.851 313 G HN -0.020 nan 8.290 nan 0.000 0.567 314 I N 0.124 120.639 120.570 -0.093 0.000 2.465 314 I HA 0.585 4.869 4.170 0.190 0.000 0.291 314 I C -0.725 175.461 176.117 0.114 0.000 1.014 314 I CA -0.876 60.389 61.300 -0.058 0.000 1.093 314 I CB 2.018 40.012 38.000 -0.010 0.000 1.267 314 I HN 0.472 nan 8.210 nan 0.000 0.431 315 L N 8.063 129.325 121.223 0.065 0.000 2.325 315 L HA 0.647 5.101 4.340 0.190 0.000 0.281 315 L C -1.228 175.670 176.870 0.047 0.000 1.004 315 L CA -0.144 54.811 54.840 0.193 0.000 0.823 315 L CB 1.161 43.355 42.059 0.225 0.000 1.236 315 L HN 0.386 nan 8.230 nan 0.000 0.415 316 I N 5.490 126.094 120.570 0.056 0.000 2.355 316 I HA 0.429 4.713 4.170 0.190 0.000 0.288 316 I C -0.674 175.458 176.117 0.025 0.000 0.999 316 I CA -0.095 61.215 61.300 0.016 0.000 1.163 316 I CB 1.534 39.535 38.000 0.002 0.000 1.316 316 I HN 0.665 nan 8.210 nan 0.000 0.454 317 C N 6.781 126.100 119.300 0.032 0.000 2.505 317 C HA 0.532 5.106 4.460 0.190 0.000 0.342 317 C C -0.127 174.901 174.990 0.062 0.000 1.121 317 C CA -1.001 58.048 59.018 0.051 0.000 1.306 317 C CB 0.575 28.379 27.740 0.105 0.000 1.897 317 C HN 0.779 nan 8.230 nan 0.000 0.446 318 K N 3.749 124.166 120.400 0.028 0.000 2.484 318 K HA 0.008 4.442 4.320 0.190 0.000 0.280 318 K C 1.283 177.992 176.600 0.182 0.000 1.013 318 K CA 0.843 57.178 56.287 0.080 0.000 1.029 318 K CB 0.476 32.984 32.500 0.014 0.000 0.902 318 K HN 0.847 nan 8.250 nan 0.000 0.481 319 E N 3.061 123.359 120.200 0.162 0.000 2.070 319 E HA -0.273 4.191 4.350 0.190 0.000 0.197 319 E C 0.931 177.615 176.600 0.140 0.000 1.004 319 E CA 1.788 58.279 56.400 0.152 0.000 0.805 319 E CB 0.089 29.878 29.700 0.150 0.000 0.744 319 E HN 0.766 nan 8.360 nan 0.000 0.451 320 E N -0.345 119.947 120.200 0.154 0.000 2.478 320 E HA -0.189 4.274 4.350 0.190 0.000 0.198 320 E C 0.673 177.262 176.600 -0.018 0.000 1.046 320 E CA 0.776 57.206 56.400 0.050 0.000 0.870 320 E CB -0.228 29.471 29.700 -0.002 0.000 0.818 320 E HN 0.512 nan 8.360 nan 0.000 0.527 321 Y N 0.439 120.749 120.300 0.017 0.000 2.485 321 Y HA 0.428 5.090 4.550 0.186 0.000 0.260 321 Y C 2.271 178.182 175.900 0.018 0.000 1.173 321 Y CA 0.058 58.166 58.100 0.013 0.000 1.252 321 Y CB 0.243 38.713 38.460 0.016 0.000 1.123 321 Y HN 0.136 nan 8.280 nan 0.000 0.524 322 A N 0.002 122.905 122.820 0.137 0.000 2.032 322 A HA -0.250 4.184 4.320 0.190 0.000 0.221 322 A C 2.150 179.753 177.584 0.030 0.000 1.165 322 A CA 1.582 53.678 52.037 0.097 0.000 0.645 322 A CB -0.252 18.787 19.000 0.065 0.000 0.807 322 A HN 0.343 nan 8.150 nan 0.000 0.453 323 Q N -0.109 119.691 119.800 -0.000 0.000 2.170 323 Q HA -0.140 4.314 4.340 0.190 0.000 0.203 323 Q C 1.401 177.409 176.000 0.013 0.000 0.976 323 Q CA 1.174 56.966 55.803 -0.020 0.000 0.858 323 Q CB -0.316 28.404 28.738 -0.030 0.000 0.907 323 Q HN 0.562 nan 8.270 nan 0.000 0.433 324 K N 0.568 121.001 120.400 0.056 0.000 2.515 324 K HA 0.005 4.439 4.320 0.190 0.000 0.196 324 K C 1.954 178.584 176.600 0.051 0.000 1.038 324 K CA 0.202 56.530 56.287 0.069 0.000 0.967 324 K CB -0.301 32.283 32.500 0.141 0.000 0.780 324 K HN 0.073 nan 8.250 nan 0.000 0.483 325 V N 1.182 121.133 119.914 0.061 0.000 2.720 325 V HA -0.228 4.006 4.120 0.190 0.000 0.256 325 V C 2.550 178.657 176.094 0.022 0.000 1.082 325 V CA 1.537 63.878 62.300 0.068 0.000 1.101 325 V CB -0.680 31.232 31.823 0.148 0.000 0.693 325 V HN 0.347 nan 8.190 nan 0.000 0.479 326 R N 0.673 121.182 120.500 0.015 0.000 2.094 326 R HA -0.233 4.221 4.340 0.190 0.000 0.239 326 R C 2.301 178.594 176.300 -0.011 0.000 1.137 326 R CA 2.242 58.349 56.100 0.012 0.000 0.943 326 R CB -0.302 30.009 30.300 0.019 0.000 0.850 326 R HN 0.610 nan 8.270 nan 0.000 0.433 327 E N -0.250 119.941 120.200 -0.014 0.000 2.130 327 E HA -0.209 4.255 4.350 0.190 0.000 0.196 327 E C 1.998 178.543 176.600 -0.093 0.000 0.998 327 E CA 1.658 58.038 56.400 -0.034 0.000 0.806 327 E CB -0.056 29.635 29.700 -0.015 0.000 0.738 327 E HN 0.225 nan 8.360 nan 0.000 0.459 328 V N 0.909 120.740 119.914 -0.139 0.000 2.255 328 V HA -0.262 3.972 4.120 0.190 0.000 0.247 328 V C 2.394 178.266 176.094 -0.370 0.000 1.051 328 V CA 1.557 63.682 62.300 -0.293 0.000 1.018 328 V CB -0.519 31.052 31.823 -0.419 0.000 0.641 328 V HN 0.136 nan 8.190 nan 0.000 0.445 329 V N -0.242 119.498 119.914 -0.290 0.000 2.287 329 V HA -0.343 3.891 4.120 0.190 0.000 0.248 329 V C 2.450 178.493 176.094 -0.086 0.000 1.053 329 V CA 2.320 64.501 62.300 -0.198 0.000 1.027 329 V CB -0.818 31.009 31.823 0.008 0.000 0.646 329 V HN 0.540 nan 8.190 nan 0.000 0.447 330 K N 0.029 120.400 120.400 -0.049 0.000 2.044 330 K HA -0.234 4.200 4.320 0.190 0.000 0.210 330 K C 2.198 178.765 176.600 -0.055 0.000 1.049 330 K CA 1.795 58.074 56.287 -0.013 0.000 0.927 330 K CB -0.265 32.229 32.500 -0.010 0.000 0.713 330 K HN 0.437 nan 8.250 nan 0.000 0.443 331 K N 0.261 120.586 120.400 -0.125 0.000 2.217 331 K HA -0.076 4.358 4.320 0.190 0.000 0.202 331 K C 1.870 178.337 176.600 -0.222 0.000 1.051 331 K CA 0.464 56.663 56.287 -0.146 0.000 0.952 331 K CB -0.004 32.402 32.500 -0.157 0.000 0.736 331 K HN 0.023 nan 8.250 nan 0.000 0.453 332 L N 0.282 121.282 121.223 -0.372 0.000 2.156 332 L HA 0.050 4.504 4.340 0.190 0.000 0.208 332 L C 0.413 176.820 176.870 -0.772 0.000 1.095 332 L CA 1.600 56.044 54.840 -0.660 0.000 0.770 332 L CB -0.275 41.195 42.059 -0.982 0.000 0.914 332 L HN -0.117 nan 8.230 nan 0.000 0.439 333 F N 0.000 119.929 119.950 -0.035 0.000 2.286 333 F HA 0.000 4.641 4.527 0.190 0.000 0.279 333 F CA 0.000 57.997 58.000 -0.006 0.000 1.383 333 F CB 0.000 39.008 39.000 0.013 0.000 1.145 333 F HN 0.000 nan 8.300 nan 0.000 0.574