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 2o5z_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGPE LKKPGETVKI ScKASGYMFT NYGMNWVKQA PGKALKWMGW DATA SEQUENCE IPYTGESTFA DDFKGRFAFF LETSATTAYL QLKNEDTATY FcARGTTIVM DATA SEQUENCE DYWGQGTSVT VSSASTKGPS VFPLAPSSKS TSGXXGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS SXGLYSLSSV VTVPSSXXSL DATA SEQUENCE XGTQTYIcNV NHKPSNTKVD KKVXXEP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.908 176.000 -0.154 0.000 1.003 1 Q CA 0.000 55.740 55.803 -0.105 0.000 1.022 1 Q CB 0.000 28.681 28.738 -0.094 0.000 1.108 2 V N 2.084 121.799 119.914 -0.332 0.000 2.572 2 V HA 0.251 4.371 4.120 -0.000 0.000 0.291 2 V C 0.020 175.949 176.094 -0.276 0.000 1.039 2 V CA 0.302 62.374 62.300 -0.379 0.000 1.055 2 V CB 0.681 31.928 31.823 -0.961 0.000 0.969 2 V HN 0.588 nan 8.190 nan 0.000 0.482 3 Q N 4.263 124.013 119.800 -0.082 0.000 2.331 3 Q HA 0.592 4.932 4.340 -0.000 0.000 0.272 3 Q C -1.781 174.238 176.000 0.033 0.000 1.062 3 Q CA -0.927 54.859 55.803 -0.027 0.000 0.806 3 Q CB 2.817 31.540 28.738 -0.025 0.000 1.312 3 Q HN 0.480 nan 8.270 nan 0.000 0.431 4 L N 2.234 123.488 121.223 0.052 0.000 2.345 4 L HA 0.408 4.747 4.340 -0.000 0.000 0.274 4 L C -0.993 175.909 176.870 0.053 0.000 0.999 4 L CA -0.417 54.458 54.840 0.058 0.000 0.849 4 L CB 1.980 44.081 42.059 0.070 0.000 1.220 4 L HN 0.384 nan 8.230 nan 0.000 0.422 5 V N 3.772 123.702 119.914 0.026 0.000 2.347 5 V HA 0.439 4.559 4.120 -0.000 0.000 0.280 5 V C 0.094 176.210 176.094 0.037 0.000 1.021 5 V CA -0.741 61.578 62.300 0.031 0.000 0.847 5 V CB 1.260 33.090 31.823 0.010 0.000 0.990 5 V HN 0.684 nan 8.190 nan 0.000 0.444 6 Q N 2.242 122.082 119.800 0.067 0.000 2.221 6 Q HA 0.497 4.837 4.340 -0.000 0.000 0.242 6 Q C 0.489 176.535 176.000 0.076 0.000 0.940 6 Q CA -0.515 55.345 55.803 0.094 0.000 0.896 6 Q CB 1.591 30.412 28.738 0.138 0.000 1.226 6 Q HN 0.856 nan 8.270 nan 0.000 0.463 7 S N 0.082 115.836 115.700 0.090 0.000 2.606 7 S HA 0.377 4.847 4.470 -0.000 0.000 0.257 7 S C 0.523 175.157 174.600 0.056 0.000 1.327 7 S CA -0.500 57.741 58.200 0.068 0.000 0.984 7 S CB 0.445 63.695 63.200 0.084 0.000 0.941 7 S HN 0.702 nan 8.310 nan 0.000 0.576 8 G N 0.134 108.954 108.800 0.033 0.000 2.588 8 G HA2 0.538 4.498 3.960 -0.000 0.000 0.281 8 G HA3 0.538 4.498 3.960 -0.000 0.000 0.281 8 G C -2.656 172.250 174.900 0.010 0.000 1.236 8 G CA -1.722 43.385 45.100 0.012 0.000 0.969 8 G HN 0.656 nan 8.290 nan 0.000 0.504 9 P HA 0.171 nan 4.420 nan 0.000 0.269 9 P C -0.711 176.574 177.300 -0.025 0.000 1.209 9 P CA 0.272 63.363 63.100 -0.015 0.000 0.776 9 P CB 1.104 32.779 31.700 -0.042 0.000 0.876 10 E N 1.234 121.429 120.200 -0.008 0.000 2.266 10 E HA 0.469 4.819 4.350 -0.000 0.000 0.268 10 E C -0.959 175.632 176.600 -0.015 0.000 0.879 10 E CA -0.973 55.420 56.400 -0.011 0.000 0.762 10 E CB 2.502 32.208 29.700 0.010 0.000 1.199 10 E HN 0.277 nan 8.360 nan 0.000 0.422 11 L N 1.841 123.051 121.223 -0.021 0.000 2.341 11 L HA 0.499 4.839 4.340 -0.000 0.000 0.278 11 L C -1.224 175.659 176.870 0.021 0.000 1.005 11 L CA -0.224 54.611 54.840 -0.008 0.000 0.818 11 L CB 0.993 43.034 42.059 -0.029 0.000 1.259 11 L HN 0.286 nan 8.230 nan 0.000 0.418 12 K N 4.150 124.575 120.400 0.042 0.000 2.502 12 K HA 0.435 4.754 4.320 -0.000 0.000 0.257 12 K C -1.190 175.444 176.600 0.056 0.000 0.938 12 K CA -0.909 55.401 56.287 0.037 0.000 0.819 12 K CB 2.452 34.964 32.500 0.020 0.000 1.333 12 K HN 0.577 nan 8.250 nan 0.000 0.434 13 K N 2.331 122.758 120.400 0.045 0.000 2.237 13 K HA 0.224 4.544 4.320 -0.000 0.000 0.270 13 K C -2.228 174.392 176.600 0.033 0.000 1.015 13 K CA -1.628 54.688 56.287 0.047 0.000 0.949 13 K CB 0.226 32.747 32.500 0.035 0.000 0.976 13 K HN 0.286 nan 8.250 nan 0.000 0.472 14 P HA -0.115 nan 4.420 nan 0.000 0.264 14 P C 0.593 177.895 177.300 0.003 0.000 1.183 14 P CA 0.808 63.921 63.100 0.022 0.000 0.763 14 P CB 0.577 32.292 31.700 0.026 0.000 0.807 15 G N 1.899 110.691 108.800 -0.013 0.000 2.234 15 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.235 15 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.235 15 G C 0.173 175.052 174.900 -0.036 0.000 0.997 15 G CA -0.188 44.896 45.100 -0.027 0.000 0.623 15 G HN 0.564 nan 8.290 nan 0.000 0.514 16 E N 0.510 120.693 120.200 -0.029 0.000 2.397 16 E HA 0.497 4.847 4.350 -0.000 0.000 0.254 16 E C -0.099 176.467 176.600 -0.056 0.000 1.231 16 E CA 0.358 56.737 56.400 -0.035 0.000 0.954 16 E CB 0.445 30.133 29.700 -0.019 0.000 1.024 16 E HN 0.161 nan 8.360 nan 0.000 0.481 17 T N 0.567 115.086 114.554 -0.060 0.000 2.888 17 T HA 0.420 4.770 4.350 -0.000 0.000 0.284 17 T C -1.024 173.635 174.700 -0.067 0.000 1.017 17 T CA -0.591 61.462 62.100 -0.078 0.000 1.022 17 T CB 1.573 70.395 68.868 -0.077 0.000 1.013 17 T HN 0.154 nan 8.240 nan 0.000 0.465 18 V N 2.685 122.550 119.914 -0.081 0.000 2.709 18 V HA 0.699 4.819 4.120 -0.000 0.000 0.308 18 V C -1.083 174.969 176.094 -0.070 0.000 1.062 18 V CA -0.847 61.413 62.300 -0.066 0.000 0.901 18 V CB 1.966 33.755 31.823 -0.058 0.000 1.003 18 V HN 0.810 nan 8.190 nan 0.000 0.425 19 K N 5.919 126.296 120.400 -0.038 0.000 2.323 19 K HA 0.692 5.012 4.320 -0.000 0.000 0.259 19 K C -1.334 175.297 176.600 0.052 0.000 0.947 19 K CA -0.508 55.780 56.287 0.002 0.000 0.819 19 K CB 1.495 33.980 32.500 -0.025 0.000 1.109 19 K HN 0.695 nan 8.250 nan 0.000 0.429 20 I N 3.096 123.700 120.570 0.058 0.000 2.441 20 I HA 0.271 4.441 4.170 -0.000 0.000 0.295 20 I C -0.212 176.045 176.117 0.234 0.000 0.994 20 I CA -0.670 60.691 61.300 0.102 0.000 1.144 20 I CB 2.069 40.079 38.000 0.016 0.000 1.314 20 I HN 0.681 nan 8.210 nan 0.000 0.445 21 S N 4.373 120.214 115.700 0.235 0.000 2.578 21 S HA 0.643 5.113 4.470 -0.000 0.000 0.301 21 S C -0.812 173.872 174.600 0.141 0.000 1.091 21 S CA -0.717 57.552 58.200 0.115 0.000 1.032 21 S CB 1.989 65.203 63.200 0.024 0.000 1.064 21 S HN 0.770 nan 8.310 nan 0.000 0.508 22 c N 3.005 121.630 118.600 0.041 0.000 2.660 22 c HA 0.691 5.261 4.570 -0.000 0.000 0.336 22 c C -0.672 173.378 174.090 -0.067 0.000 1.058 22 c CA -0.585 55.768 56.329 0.040 0.000 1.368 22 c CB -0.201 42.331 42.510 0.036 0.000 1.884 22 c HN 1.097 nan 8.230 nan 0.000 0.454 23 K N 4.604 124.957 120.400 -0.079 0.000 2.276 23 K HA 0.712 5.032 4.320 -0.000 0.000 0.285 23 K C -0.030 176.503 176.600 -0.112 0.000 1.062 23 K CA 0.161 56.365 56.287 -0.137 0.000 0.918 23 K CB 0.974 33.407 32.500 -0.111 0.000 1.055 23 K HN 0.845 nan 8.250 nan 0.000 0.477 24 A N 3.446 126.154 122.820 -0.186 0.000 2.303 24 A HA 0.683 5.003 4.320 -0.000 0.000 0.317 24 A C -0.772 176.670 177.584 -0.237 0.000 1.149 24 A CA -0.337 51.628 52.037 -0.121 0.000 0.822 24 A CB 0.639 19.628 19.000 -0.017 0.000 1.131 24 A HN 0.931 nan 8.150 nan 0.000 0.493 25 S N -0.283 115.322 115.700 -0.159 0.000 2.607 25 S HA 0.741 5.211 4.470 -0.000 0.000 0.273 25 S C 0.324 174.866 174.600 -0.097 0.000 1.148 25 S CA 0.052 58.143 58.200 -0.182 0.000 0.833 25 S CB 1.182 64.311 63.200 -0.120 0.000 1.130 25 S HN 2.597 nan 8.310 nan 0.000 0.470 26 G N -0.038 108.707 108.800 -0.092 0.000 2.157 26 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.239 26 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.239 26 G C -0.317 174.644 174.900 0.101 0.000 0.982 26 G CA 0.815 45.912 45.100 -0.005 0.000 0.650 26 G HN 2.146 nan 8.290 nan 0.000 0.527 27 Y N -4.050 116.217 120.300 -0.055 0.000 2.713 27 Y HA 0.743 5.293 4.550 -0.000 0.000 0.335 27 Y C -0.395 175.561 175.900 0.094 0.000 1.222 27 Y CA -1.839 56.249 58.100 -0.019 0.000 1.061 27 Y CB 0.512 38.868 38.460 -0.174 0.000 1.314 27 Y HN 0.352 nan 8.280 nan 0.000 0.453 28 M N 3.655 123.466 119.600 0.351 0.000 2.455 28 M HA 0.212 4.692 4.480 -0.000 0.000 0.331 28 M C 0.148 176.689 176.300 0.402 0.000 1.481 28 M CA -0.400 55.073 55.300 0.289 0.000 1.362 28 M CB -0.638 32.146 32.600 0.306 0.000 1.564 28 M HN 0.793 nan 8.290 nan 0.000 0.458 29 F N 2.931 122.833 119.950 -0.081 0.000 2.085 29 F HA -0.296 4.231 4.527 -0.000 0.000 0.299 29 F C 2.164 178.101 175.800 0.229 0.000 1.096 29 F CA 2.800 60.769 58.000 -0.052 0.000 1.227 29 F CB -0.688 38.227 39.000 -0.142 0.000 0.983 29 F HN 0.678 nan 8.300 nan 0.000 0.482 30 T N -2.408 112.206 114.554 0.101 0.000 3.072 30 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 30 T C 1.420 176.237 174.700 0.195 0.000 1.127 30 T CA 1.104 63.198 62.100 -0.009 0.000 1.107 30 T CB -0.512 68.322 68.868 -0.056 0.000 0.910 30 T HN 0.208 nan 8.240 nan 0.000 0.513 31 N N 0.469 119.338 118.700 0.281 0.000 2.336 31 N HA 0.200 4.940 4.740 -0.000 0.000 0.189 31 N C -1.103 174.300 175.510 -0.178 0.000 1.113 31 N CA 0.093 53.221 53.050 0.130 0.000 0.858 31 N CB 0.125 38.637 38.487 0.042 0.000 0.970 31 N HN 0.539 nan 8.380 nan 0.000 0.471 32 Y N -0.874 119.505 120.300 0.131 0.000 2.524 32 Y HA 0.570 5.120 4.550 -0.000 0.000 0.347 32 Y C 0.914 176.861 175.900 0.078 0.000 1.005 32 Y CA -1.577 56.566 58.100 0.071 0.000 1.025 32 Y CB 1.045 39.504 38.460 -0.003 0.000 1.275 32 Y HN -0.189 nan 8.280 nan 0.000 0.460 33 G N 1.060 110.036 108.800 0.293 0.000 2.606 33 G HA2 0.409 4.369 3.960 -0.000 0.000 0.252 33 G HA3 0.409 4.369 3.960 -0.000 0.000 0.252 33 G C -0.994 174.021 174.900 0.192 0.000 1.206 33 G CA -0.436 44.916 45.100 0.420 0.000 0.861 33 G HN 0.460 nan 8.290 nan 0.000 0.561 34 M N 1.576 121.255 119.600 0.132 0.000 2.134 34 M HA 0.315 4.795 4.480 -0.000 0.000 0.310 34 M C -0.597 175.583 176.300 -0.200 0.000 0.966 34 M CA -0.729 54.506 55.300 -0.107 0.000 0.922 34 M CB 1.022 33.538 32.600 -0.139 0.000 1.537 34 M HN 0.474 nan 8.290 nan 0.000 0.424 35 N N 3.381 121.883 118.700 -0.331 0.000 2.443 35 N HA 0.409 5.149 4.740 -0.000 0.000 0.295 35 N C -1.662 173.439 175.510 -0.682 0.000 1.076 35 N CA -0.189 52.656 53.050 -0.342 0.000 0.919 35 N CB 1.315 39.700 38.487 -0.168 0.000 1.176 35 N HN 0.585 nan 8.380 nan 0.000 0.487 36 W N 0.823 121.841 121.300 -0.470 0.000 2.632 36 W HA 0.516 5.176 4.660 -0.000 0.000 0.328 36 W C -0.512 175.866 176.519 -0.236 0.000 1.044 36 W CA -0.589 56.597 57.345 -0.265 0.000 1.225 36 W CB 1.364 30.728 29.460 -0.159 0.000 1.396 36 W HN -0.005 nan 8.180 nan 0.000 0.499 37 V N 3.237 123.285 119.914 0.225 0.000 2.638 37 V HA 0.379 4.499 4.120 -0.000 0.000 0.306 37 V C -0.339 175.971 176.094 0.359 0.000 1.052 37 V CA -1.597 60.845 62.300 0.237 0.000 0.885 37 V CB 1.646 33.660 31.823 0.317 0.000 0.999 37 V HN 0.425 nan 8.190 nan 0.000 0.424 38 K N 3.502 124.015 120.400 0.188 0.000 2.156 38 K HA 0.567 4.887 4.320 -0.000 0.000 0.271 38 K C -0.717 175.951 176.600 0.114 0.000 0.995 38 K CA -0.515 55.802 56.287 0.050 0.000 0.890 38 K CB 1.393 33.926 32.500 0.055 0.000 1.073 38 K HN 0.782 nan 8.250 nan 0.000 0.454 39 Q N 3.199 123.011 119.800 0.020 0.000 2.397 39 Q HA 0.351 4.691 4.340 -0.000 0.000 0.260 39 Q C -1.389 174.613 176.000 0.003 0.000 1.002 39 Q CA -0.586 55.277 55.803 0.100 0.000 0.716 39 Q CB 1.644 30.544 28.738 0.269 0.000 1.258 39 Q HN 0.786 nan 8.270 nan 0.000 0.477 40 A N 4.643 127.482 122.820 0.031 0.000 2.425 40 A HA 0.469 4.789 4.320 -0.000 0.000 0.242 40 A C -2.326 175.289 177.584 0.052 0.000 1.077 40 A CA -1.059 50.999 52.037 0.035 0.000 0.781 40 A CB -0.100 18.944 19.000 0.073 0.000 1.020 40 A HN 0.555 nan 8.150 nan 0.000 0.494 41 P HA 0.209 nan 4.420 nan 0.000 0.264 41 P C 1.050 178.389 177.300 0.065 0.000 1.193 41 P CA 1.873 65.009 63.100 0.060 0.000 0.763 41 P CB 0.538 32.280 31.700 0.069 0.000 0.810 42 G N 1.753 110.590 108.800 0.063 0.000 2.196 42 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.268 42 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.268 42 G C 0.347 175.282 174.900 0.058 0.000 0.975 42 G CA 0.534 45.669 45.100 0.059 0.000 0.648 42 G HN 0.630 nan 8.290 nan 0.000 0.538 43 K N 0.299 120.738 120.400 0.065 0.000 2.168 43 K HA 0.792 5.112 4.320 -0.000 0.000 0.239 43 K C 1.028 177.672 176.600 0.074 0.000 0.999 43 K CA -0.179 56.150 56.287 0.069 0.000 0.900 43 K CB 1.023 33.570 32.500 0.078 0.000 1.111 43 K HN 0.441 nan 8.250 nan 0.000 0.452 44 A N 1.411 124.277 122.820 0.077 0.000 2.267 44 A HA 0.362 4.682 4.320 -0.000 0.000 0.271 44 A C -0.475 177.175 177.584 0.109 0.000 1.131 44 A CA -0.443 51.640 52.037 0.077 0.000 0.818 44 A CB 0.014 19.057 19.000 0.070 0.000 1.118 44 A HN 0.631 nan 8.150 nan 0.000 0.501 45 L N 0.143 121.434 121.223 0.114 0.000 2.326 45 L HA 0.409 4.748 4.340 -0.000 0.000 0.278 45 L C 0.398 177.387 176.870 0.198 0.000 1.092 45 L CA 0.019 54.960 54.840 0.168 0.000 0.810 45 L CB 0.940 43.093 42.059 0.158 0.000 1.153 45 L HN 0.656 nan 8.230 nan 0.000 0.439 46 K N 2.487 123.025 120.400 0.229 0.000 2.502 46 K HA 0.195 4.515 4.320 -0.000 0.000 0.254 46 K C -1.397 175.345 176.600 0.236 0.000 0.947 46 K CA -0.685 55.754 56.287 0.252 0.000 0.834 46 K CB 1.315 33.989 32.500 0.290 0.000 1.112 46 K HN 0.448 nan 8.250 nan 0.000 0.427 47 W N 6.399 127.750 121.300 0.085 0.000 2.368 47 W HA 0.043 4.703 4.660 -0.000 0.000 0.316 47 W C 0.483 176.977 176.519 -0.041 0.000 1.375 47 W CA 0.192 57.555 57.345 0.031 0.000 1.261 47 W CB 0.478 29.958 29.460 0.034 0.000 1.298 47 W HN 0.719 nan 8.180 nan 0.000 0.539 48 M N 4.462 123.681 119.600 -0.635 0.000 2.299 48 M HA 0.293 4.773 4.480 -0.000 0.000 0.264 48 M C 1.201 177.068 176.300 -0.723 0.000 1.095 48 M CA 1.451 56.219 55.300 -0.887 0.000 1.165 48 M CB -0.156 31.941 32.600 -0.838 0.000 1.349 48 M HN 0.564 nan 8.290 nan 0.000 0.446 49 G N -0.821 107.242 108.800 -1.228 0.000 2.323 49 G HA2 0.331 4.291 3.960 -0.000 0.000 0.291 49 G HA3 0.331 4.291 3.960 -0.000 0.000 0.291 49 G C -2.623 171.834 174.900 -0.737 0.000 1.278 49 G CA -0.656 43.718 45.100 -1.211 0.000 0.860 49 G HN 0.362 nan 8.290 nan 0.000 0.504 50 W N -0.289 120.738 121.300 -0.455 0.000 3.118 50 W HA 0.824 5.484 4.660 -0.000 0.000 0.328 50 W C -1.408 174.946 176.519 -0.274 0.000 1.239 50 W CA -1.340 55.764 57.345 -0.402 0.000 1.176 50 W CB 0.736 30.175 29.460 -0.035 0.000 1.433 50 W HN 0.846 nan 8.180 nan 0.000 0.562 51 I N 1.722 121.989 120.570 -0.505 0.000 4.412 51 I HA 0.635 4.805 4.170 -0.000 0.000 0.217 51 I C -2.084 173.641 176.117 -0.654 0.000 1.248 51 I CA -2.007 58.972 61.300 -0.536 0.000 1.427 51 I CB 2.399 40.295 38.000 -0.173 0.000 1.430 51 I HN 0.216 nan 8.210 nan 0.000 0.486 52 P HA 0.137 nan 4.420 nan 0.000 0.489 52 P C -0.056 177.217 177.300 -0.045 0.000 1.217 52 P CA -0.007 63.005 63.100 -0.147 0.000 2.035 52 P CB 0.703 32.175 31.700 -0.379 0.000 1.397 53 Y N 1.054 121.299 120.300 -0.092 0.000 2.397 53 Y HA -0.007 4.543 4.550 -0.000 0.000 0.292 53 Y C 1.820 177.697 175.900 -0.038 0.000 1.115 53 Y CA 2.171 60.244 58.100 -0.045 0.000 1.208 53 Y CB 0.055 38.498 38.460 -0.028 0.000 1.046 53 Y HN -0.078 nan 8.280 nan 0.000 0.552 54 T N -5.582 109.048 114.554 0.126 0.000 2.975 54 T HA 0.358 4.708 4.350 -0.000 0.000 0.257 54 T C 1.594 176.294 174.700 0.000 0.000 1.003 54 T CA 0.413 62.553 62.100 0.067 0.000 0.932 54 T CB 0.294 69.193 68.868 0.051 0.000 1.087 54 T HN 0.340 nan 8.240 nan 0.000 0.512 55 G N 2.468 111.246 108.800 -0.037 0.000 2.179 55 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 55 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 55 G C -0.119 174.739 174.900 -0.070 0.000 0.977 55 G CA 0.251 45.331 45.100 -0.035 0.000 0.641 55 G HN 1.021 nan 8.290 nan 0.000 0.533 56 E N 0.591 120.715 120.200 -0.125 0.000 2.313 56 E HA 0.669 5.019 4.350 -0.000 0.000 0.272 56 E C -0.523 175.905 176.600 -0.287 0.000 1.038 56 E CA -0.281 56.029 56.400 -0.151 0.000 0.863 56 E CB 1.545 31.181 29.700 -0.106 0.000 1.060 56 E HN 0.078 nan 8.360 nan 0.000 0.402 57 S N 1.054 116.629 115.700 -0.208 0.000 2.537 57 S HA 0.529 4.999 4.470 -0.000 0.000 0.301 57 S C -0.864 173.566 174.600 -0.284 0.000 1.092 57 S CA -0.614 57.414 58.200 -0.286 0.000 1.048 57 S CB 1.838 64.925 63.200 -0.188 0.000 1.053 57 S HN 0.583 nan 8.310 nan 0.000 0.501 58 T N 2.663 116.998 114.554 -0.365 0.000 2.921 58 T HA 0.588 4.938 4.350 -0.000 0.000 0.297 58 T C -1.309 173.265 174.700 -0.210 0.000 1.013 58 T CA -0.361 61.692 62.100 -0.078 0.000 0.990 58 T CB 0.514 69.548 68.868 0.278 0.000 1.023 58 T HN 0.344 nan 8.240 nan 0.000 0.447 59 F N 1.475 121.550 119.950 0.208 0.000 2.522 59 F HA 0.728 5.255 4.527 -0.000 0.000 0.324 59 F C 0.747 176.707 175.800 0.266 0.000 1.077 59 F CA -1.115 56.967 58.000 0.136 0.000 0.944 59 F CB 1.210 40.234 39.000 0.041 0.000 1.175 59 F HN 0.686 nan 8.300 nan 0.000 0.468 60 A N 1.357 124.460 122.820 0.471 0.000 2.386 60 A HA 0.205 4.525 4.320 -0.000 0.000 0.248 60 A C 0.914 178.737 177.584 0.398 0.000 1.082 60 A CA -0.423 51.928 52.037 0.524 0.000 0.789 60 A CB 0.112 19.479 19.000 0.612 0.000 1.025 60 A HN 0.832 nan 8.150 nan 0.000 0.490 61 D N 0.587 121.155 120.400 0.280 0.000 2.158 61 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 61 D C 0.787 177.121 176.300 0.056 0.000 0.995 61 D CA 1.970 56.064 54.000 0.156 0.000 0.846 61 D CB -0.150 40.720 40.800 0.117 0.000 0.941 61 D HN 0.639 nan 8.370 nan 0.000 0.456 62 D N -1.418 118.979 120.400 -0.005 0.000 2.371 62 D HA -0.044 4.596 4.640 -0.000 0.000 0.221 62 D C 0.558 176.415 176.300 -0.739 0.000 0.986 62 D CA 0.384 54.162 54.000 -0.370 0.000 0.899 62 D CB -0.047 40.437 40.800 -0.526 0.000 0.902 62 D HN 0.268 nan 8.370 nan 0.000 0.530 63 F N -0.019 119.867 119.950 -0.107 0.000 2.735 63 F HA 0.244 4.771 4.527 0.000 0.000 0.308 63 F C 0.504 176.166 175.800 -0.230 0.000 1.112 63 F CA -0.539 57.233 58.000 -0.379 0.000 1.235 63 F CB 0.399 39.047 39.000 -0.587 0.000 1.027 63 F HN -0.415 nan 8.300 nan 0.000 0.528 64 K N 0.965 121.353 120.400 -0.020 0.000 2.339 64 K HA 0.534 4.854 4.320 -0.000 0.000 0.286 64 K C 0.853 177.399 176.600 -0.090 0.000 1.050 64 K CA 0.669 56.881 56.287 -0.125 0.000 0.956 64 K CB 1.158 33.650 32.500 -0.013 0.000 0.990 64 K HN 0.373 nan 8.250 nan 0.000 0.475 65 G N 3.357 112.043 108.800 -0.190 0.000 2.698 65 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.200 65 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.200 65 G C 0.623 175.417 174.900 -0.176 0.000 2.083 65 G CA -0.604 44.417 45.100 -0.131 0.000 1.629 65 G HN 0.557 nan 8.290 nan 0.000 0.565 66 R N 0.259 120.653 120.500 -0.178 0.000 2.334 66 R HA 0.460 4.800 4.340 -0.000 0.000 0.220 66 R C -0.383 175.512 176.300 -0.676 0.000 0.917 66 R CA 0.160 56.002 56.100 -0.429 0.000 1.073 66 R CB -0.045 29.929 30.300 -0.543 0.000 1.056 66 R HN 0.249 nan 8.270 nan 0.000 0.506 67 F N -0.039 119.701 119.950 -0.349 0.000 2.546 67 F HA 0.673 5.200 4.527 -0.000 0.000 0.320 67 F C 0.037 175.479 175.800 -0.595 0.000 1.076 67 F CA -1.188 56.570 58.000 -0.404 0.000 0.928 67 F CB 1.894 40.693 39.000 -0.335 0.000 1.189 67 F HN -0.189 nan 8.300 nan 0.000 0.465 68 A N 1.943 124.575 122.820 -0.313 0.000 2.574 68 A HA 0.846 5.166 4.320 -0.000 0.000 0.297 68 A C -2.112 175.178 177.584 -0.489 0.000 1.062 68 A CA -0.552 51.221 52.037 -0.439 0.000 0.686 68 A CB 1.040 19.761 19.000 -0.464 0.000 1.285 68 A HN 0.454 nan 8.150 nan 0.000 0.403 69 F N 0.601 120.341 119.950 -0.350 0.000 2.507 69 F HA 0.813 5.340 4.527 -0.000 0.000 0.325 69 F C -0.550 174.966 175.800 -0.473 0.000 1.116 69 F CA -1.174 56.656 58.000 -0.284 0.000 0.930 69 F CB 1.575 40.498 39.000 -0.128 0.000 1.146 69 F HN 0.445 nan 8.300 nan 0.000 0.447 70 F N 2.215 122.379 119.950 0.356 0.000 2.611 70 F HA 0.792 5.319 4.527 -0.000 0.000 0.324 70 F C -0.647 175.400 175.800 0.413 0.000 1.061 70 F CA -1.043 57.133 58.000 0.294 0.000 0.954 70 F CB 1.799 40.905 39.000 0.176 0.000 1.301 70 F HN 0.107 nan 8.300 nan 0.000 0.482 71 L N 0.718 122.278 121.223 0.562 0.000 2.388 71 L HA 0.509 4.849 4.340 -0.000 0.000 0.264 71 L C -1.034 176.104 176.870 0.446 0.000 0.998 71 L CA -0.661 54.477 54.840 0.495 0.000 0.817 71 L CB 2.487 44.759 42.059 0.356 0.000 1.338 71 L HN 0.605 nan 8.230 nan 0.000 0.414 72 E N 0.539 120.992 120.200 0.421 0.000 2.437 72 E HA 0.222 4.572 4.350 -0.000 0.000 0.238 72 E C -0.082 176.622 176.600 0.174 0.000 0.969 72 E CA -0.148 56.416 56.400 0.272 0.000 0.759 72 E CB 1.421 31.300 29.700 0.299 0.000 1.283 72 E HN 0.624 nan 8.360 nan 0.000 0.416 73 T N 0.761 115.447 114.554 0.220 0.000 2.777 73 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 73 T C 1.914 176.653 174.700 0.066 0.000 1.040 73 T CA 1.814 64.070 62.100 0.260 0.000 1.141 73 T CB -0.002 69.013 68.868 0.244 0.000 0.868 73 T HN 0.522 nan 8.240 nan 0.000 0.444 74 S N 1.785 117.505 115.700 0.032 0.000 2.382 74 S HA 0.046 4.516 4.470 -0.000 0.000 0.228 74 S C 2.095 176.648 174.600 -0.078 0.000 1.027 74 S CA 0.884 59.075 58.200 -0.015 0.000 0.991 74 S CB -0.405 62.794 63.200 -0.001 0.000 0.823 74 S HN 0.454 nan 8.310 nan 0.000 0.469 75 A N 1.645 124.411 122.820 -0.091 0.000 2.302 75 A HA 0.386 4.706 4.320 -0.000 0.000 0.219 75 A C 1.252 178.637 177.584 -0.331 0.000 1.243 75 A CA 0.662 52.610 52.037 -0.149 0.000 0.856 75 A CB -1.464 17.494 19.000 -0.071 0.000 0.893 75 A HN 1.369 nan 8.150 nan 0.000 0.491 76 T N -2.188 112.035 114.554 -0.551 0.000 3.622 76 T HA -0.189 4.161 4.350 -0.000 0.000 0.380 76 T C 0.129 174.088 174.700 -1.236 0.000 0.764 76 T CA 1.240 62.527 62.100 -1.354 0.000 1.908 76 T CB -2.793 65.486 68.868 -0.982 0.000 1.771 76 T HN 0.558 nan 8.240 nan 0.000 0.706 77 T N 1.159 115.279 114.554 -0.724 0.000 2.841 77 T HA 0.765 5.115 4.350 -0.000 0.000 0.283 77 T C 0.135 174.760 174.700 -0.126 0.000 1.000 77 T CA -0.193 61.665 62.100 -0.403 0.000 0.977 77 T CB 1.897 70.538 68.868 -0.379 0.000 0.979 77 T HN 0.890 nan 8.240 nan 0.000 0.446 78 A N 2.594 125.396 122.820 -0.030 0.000 2.325 78 A HA 0.854 5.174 4.320 -0.000 0.000 0.333 78 A C -1.561 176.061 177.584 0.062 0.000 1.155 78 A CA -0.675 51.494 52.037 0.221 0.000 0.814 78 A CB 0.662 19.890 19.000 0.379 0.000 1.206 78 A HN 0.803 nan 8.150 nan 0.000 0.482 79 Y N 0.237 120.823 120.300 0.476 0.000 2.499 79 Y HA 0.602 5.152 4.550 -0.000 0.000 0.347 79 Y C -0.442 175.497 175.900 0.066 0.000 0.987 79 Y CA -0.971 57.321 58.100 0.320 0.000 1.044 79 Y CB 2.109 40.739 38.460 0.283 0.000 1.245 79 Y HN 0.595 nan 8.280 nan 0.000 0.461 80 L N 3.081 124.166 121.223 -0.230 0.000 2.325 80 L HA 0.541 4.881 4.340 -0.000 0.000 0.281 80 L C -0.796 175.972 176.870 -0.171 0.000 1.004 80 L CA -0.441 54.084 54.840 -0.526 0.000 0.823 80 L CB 1.498 42.704 42.059 -1.421 0.000 1.236 80 L HN 0.777 nan 8.230 nan 0.000 0.415 81 Q N 4.271 124.050 119.800 -0.034 0.000 2.301 81 Q HA 0.828 5.168 4.340 -0.000 0.000 0.267 81 Q C -1.913 174.003 176.000 -0.140 0.000 1.035 81 Q CA -0.779 55.017 55.803 -0.012 0.000 0.856 81 Q CB 1.801 30.665 28.738 0.209 0.000 1.337 81 Q HN 0.819 nan 8.270 nan 0.000 0.450 82 L N 1.868 123.037 121.223 -0.089 0.000 2.545 82 L HA 0.542 4.882 4.340 -0.000 0.000 0.258 82 L C -1.256 175.605 176.870 -0.016 0.000 0.942 82 L CA -0.627 54.179 54.840 -0.057 0.000 0.855 82 L CB 2.605 44.647 42.059 -0.029 0.000 1.374 82 L HN 0.642 nan 8.230 nan 0.000 0.411 83 K N 0.751 121.160 120.400 0.014 0.000 2.395 83 K HA 0.457 4.777 4.320 -0.000 0.000 0.245 83 K C 0.276 176.920 176.600 0.074 0.000 1.017 83 K CA -0.800 55.510 56.287 0.038 0.000 0.852 83 K CB 1.936 34.458 32.500 0.036 0.000 1.311 83 K HN 0.454 nan 8.250 nan 0.000 0.452 84 N N 1.406 120.150 118.700 0.073 0.000 2.104 84 N HA -0.232 4.508 4.740 -0.000 0.000 0.190 84 N C 1.402 176.979 175.510 0.111 0.000 1.024 84 N CA 1.327 54.432 53.050 0.092 0.000 0.853 84 N CB 0.107 38.642 38.487 0.079 0.000 1.008 84 N HN 0.634 nan 8.380 nan 0.000 0.424 85 E N 0.976 121.240 120.200 0.106 0.000 2.333 85 E HA -0.236 4.114 4.350 -0.000 0.000 0.200 85 E C 0.357 177.069 176.600 0.188 0.000 1.010 85 E CA 1.236 57.712 56.400 0.127 0.000 0.841 85 E CB -0.048 29.716 29.700 0.108 0.000 0.757 85 E HN 0.363 nan 8.360 nan 0.000 0.508 86 D N 0.913 121.440 120.400 0.213 0.000 2.347 86 D HA -0.021 4.618 4.640 -0.000 0.000 0.215 86 D C 0.066 176.553 176.300 0.312 0.000 0.976 86 D CA 0.541 54.735 54.000 0.323 0.000 0.884 86 D CB -0.098 40.866 40.800 0.274 0.000 0.915 86 D HN 0.067 nan 8.370 nan 0.000 0.526 87 T N 1.565 116.242 114.554 0.204 0.000 2.793 87 T HA 0.400 4.750 4.350 -0.000 0.000 0.289 87 T C 0.261 175.030 174.700 0.114 0.000 0.956 87 T CA 0.154 62.353 62.100 0.165 0.000 1.177 87 T CB 0.521 69.471 68.868 0.137 0.000 0.897 87 T HN 0.184 nan 8.240 nan 0.000 0.533 88 A N 3.432 126.292 122.820 0.067 0.000 2.490 88 A HA 0.614 4.934 4.320 -0.000 0.000 0.292 88 A C -0.392 177.076 177.584 -0.194 0.000 1.047 88 A CA -1.011 50.955 52.037 -0.117 0.000 0.632 88 A CB 0.758 19.568 19.000 -0.317 0.000 1.323 88 A HN 0.529 nan 8.150 nan 0.000 0.448 89 T N 1.166 115.557 114.554 -0.271 0.000 2.799 89 T HA 0.604 4.954 4.350 -0.000 0.000 0.286 89 T C -1.338 173.051 174.700 -0.518 0.000 0.973 89 T CA 0.506 62.417 62.100 -0.315 0.000 1.035 89 T CB 0.079 68.766 68.868 -0.302 0.000 0.932 89 T HN 0.339 nan 8.240 nan 0.000 0.469 90 Y N 2.110 122.317 120.300 -0.155 0.000 2.335 90 Y HA 0.550 5.100 4.550 -0.000 0.000 0.338 90 Y C -0.448 175.432 175.900 -0.033 0.000 0.977 90 Y CA -1.200 56.921 58.100 0.035 0.000 1.114 90 Y CB 0.970 39.548 38.460 0.197 0.000 1.182 90 Y HN 0.540 nan 8.280 nan 0.000 0.463 91 F N 2.558 122.761 119.950 0.423 0.000 2.458 91 F HA 0.494 5.021 4.527 -0.000 0.000 0.336 91 F C 0.258 176.041 175.800 -0.029 0.000 1.114 91 F CA -1.271 56.892 58.000 0.272 0.000 0.987 91 F CB 0.877 40.127 39.000 0.418 0.000 1.130 91 F HN 0.521 nan 8.300 nan 0.000 0.458 92 c N 1.566 120.006 118.600 -0.267 0.000 2.459 92 c HA 0.950 5.520 4.570 -0.000 0.000 0.374 92 c C 0.028 173.816 174.090 -0.504 0.000 1.241 92 c CA -0.663 55.108 56.329 -0.931 0.000 2.352 92 c CB 0.075 41.830 42.510 -1.259 0.000 2.490 92 c HN 1.068 nan 8.230 nan 0.000 0.583 93 A N 2.707 125.126 122.820 -0.668 0.000 2.517 93 A HA 0.717 5.036 4.320 -0.000 0.000 0.297 93 A C -0.508 176.784 177.584 -0.486 0.000 1.050 93 A CA -0.602 51.005 52.037 -0.717 0.000 0.694 93 A CB 0.892 19.009 19.000 -1.472 0.000 1.277 93 A HN 1.032 nan 8.150 nan 0.000 0.400 94 R N 1.445 121.756 120.500 -0.316 0.000 2.389 94 R HA 0.442 4.782 4.340 -0.000 0.000 0.295 94 R C 0.384 176.574 176.300 -0.185 0.000 1.075 94 R CA 0.367 56.348 56.100 -0.198 0.000 1.005 94 R CB 0.800 30.963 30.300 -0.229 0.000 0.987 94 R HN 0.910 nan 8.270 nan 0.000 0.452 95 G N 2.040 110.787 108.800 -0.088 0.000 2.350 95 G HA2 0.058 4.018 3.960 -0.000 0.000 0.306 95 G HA3 0.058 4.018 3.960 -0.000 0.000 0.306 95 G C -0.354 174.562 174.900 0.026 0.000 1.094 95 G CA -0.306 44.741 45.100 -0.089 0.000 0.953 95 G HN 0.544 nan 8.290 nan 0.000 0.420 96 T N 1.719 116.279 114.554 0.010 0.000 2.855 96 T HA 0.234 4.584 4.350 -0.000 0.000 0.290 96 T C 1.954 176.625 174.700 -0.048 0.000 0.941 96 T CA 0.252 62.406 62.100 0.091 0.000 1.030 96 T CB -0.036 68.880 68.868 0.081 0.000 0.935 96 T HN 0.603 nan 8.240 nan 0.000 0.564 97 T N 3.054 117.554 114.554 -0.090 0.000 3.007 97 T HA -0.065 4.284 4.350 -0.000 0.000 0.270 97 T C 1.902 176.521 174.700 -0.134 0.000 1.107 97 T CA 0.674 62.682 62.100 -0.153 0.000 1.118 97 T CB -0.449 68.326 68.868 -0.155 0.000 0.889 97 T HN 0.644 nan 8.240 nan 0.000 0.506 98 I N 1.410 121.916 120.570 -0.107 0.000 2.567 98 I HA -0.133 4.037 4.170 -0.000 0.000 0.257 98 I C 1.985 178.053 176.117 -0.082 0.000 1.184 98 I CA 1.281 62.529 61.300 -0.088 0.000 1.451 98 I CB 0.081 38.043 38.000 -0.064 0.000 1.089 98 I HN 0.421 nan 8.210 nan 0.000 0.441 99 V N -3.287 116.573 119.914 -0.089 0.000 3.449 99 V HA 0.315 4.435 4.120 -0.000 0.000 0.208 99 V C 0.784 176.802 176.094 -0.126 0.000 1.269 99 V CA -0.539 61.705 62.300 -0.095 0.000 1.301 99 V CB -0.369 31.407 31.823 -0.077 0.000 1.306 99 V HN 0.010 nan 8.190 nan 0.000 0.531 100 M N 3.262 122.772 119.600 -0.150 0.000 2.162 100 M HA 0.333 4.813 4.480 -0.000 0.000 0.356 100 M C 0.612 176.832 176.300 -0.132 0.000 1.303 100 M CA 0.143 55.311 55.300 -0.220 0.000 1.116 100 M CB 1.183 33.544 32.600 -0.398 0.000 1.632 100 M HN 0.705 nan 8.290 nan 0.000 0.469 101 D N 1.855 122.144 120.400 -0.185 0.000 2.725 101 D HA -0.012 4.627 4.640 -0.000 0.000 0.269 101 D C -0.337 175.748 176.300 -0.359 0.000 1.018 101 D CA 0.868 54.704 54.000 -0.272 0.000 0.956 101 D CB -0.049 40.540 40.800 -0.350 0.000 1.141 101 D HN 0.442 nan 8.370 nan 0.000 0.478 102 Y N -0.702 119.574 120.300 -0.042 0.000 2.360 102 Y HA 0.484 5.034 4.550 0.000 0.000 0.337 102 Y C -0.515 175.410 175.900 0.042 0.000 1.039 102 Y CA -1.102 57.027 58.100 0.049 0.000 1.109 102 Y CB 1.263 39.689 38.460 -0.056 0.000 1.201 102 Y HN -0.109 nan 8.280 nan 0.000 0.458 103 W N 0.816 122.144 121.300 0.047 0.000 2.706 103 W HA 0.683 5.343 4.660 -0.000 0.000 0.346 103 W C 0.389 176.947 176.519 0.066 0.000 1.071 103 W CA -1.306 56.043 57.345 0.006 0.000 1.206 103 W CB 1.240 30.654 29.460 -0.077 0.000 1.413 103 W HN 0.692 nan 8.180 nan 0.000 0.542 104 G N 1.153 110.143 108.800 0.316 0.000 2.651 104 G HA2 0.213 4.173 3.960 -0.000 0.000 0.260 104 G HA3 0.213 4.173 3.960 -0.000 0.000 0.260 104 G C 0.600 175.731 174.900 0.384 0.000 1.216 104 G CA -0.384 44.874 45.100 0.263 0.000 0.913 104 G HN 0.522 nan 8.290 nan 0.000 0.535 105 Q N -0.153 119.807 119.800 0.267 0.000 2.444 105 Q HA 0.240 4.579 4.340 -0.000 0.000 0.206 105 Q C 0.788 176.946 176.000 0.264 0.000 0.948 105 Q CA 0.861 56.820 55.803 0.259 0.000 0.946 105 Q CB -0.321 28.503 28.738 0.144 0.000 1.027 105 Q HN 1.810 nan 8.270 nan 0.000 0.513 106 G N 0.365 109.270 108.800 0.175 0.000 2.719 106 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.686 106 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.686 106 G C -0.936 173.905 174.900 -0.097 0.000 1.201 106 G CA -0.244 44.696 45.100 -0.267 0.000 0.768 106 G HN 0.201 nan 8.290 nan 0.000 0.629 107 T N 1.228 115.737 114.554 -0.074 0.000 2.812 107 T HA 0.618 4.968 4.350 -0.000 0.000 0.282 107 T C 0.340 175.064 174.700 0.041 0.000 0.990 107 T CA 0.225 62.347 62.100 0.037 0.000 0.960 107 T CB 1.631 70.584 68.868 0.141 0.000 0.948 107 T HN 1.140 nan 8.240 nan 0.000 0.438 108 S N 2.826 118.538 115.700 0.019 0.000 2.489 108 S HA 0.504 4.974 4.470 -0.000 0.000 0.277 108 S C -0.269 174.379 174.600 0.080 0.000 1.230 108 S CA -0.533 57.684 58.200 0.029 0.000 1.053 108 S CB 0.093 63.288 63.200 -0.007 0.000 0.955 108 S HN 0.484 nan 8.310 nan 0.000 0.488 109 V N 5.652 125.654 119.914 0.147 0.000 2.409 109 V HA 0.429 4.549 4.120 -0.000 0.000 0.291 109 V C 0.021 176.188 176.094 0.121 0.000 1.020 109 V CA -0.644 61.748 62.300 0.153 0.000 0.848 109 V CB 1.916 33.895 31.823 0.260 0.000 0.990 109 V HN 0.924 nan 8.190 nan 0.000 0.430 110 T N 4.585 119.177 114.554 0.064 0.000 2.771 110 T HA 0.537 4.887 4.350 -0.000 0.000 0.281 110 T C -0.292 174.460 174.700 0.086 0.000 0.982 110 T CA -0.362 61.776 62.100 0.063 0.000 0.978 110 T CB 1.543 70.395 68.868 -0.027 0.000 0.930 110 T HN 0.332 nan 8.240 nan 0.000 0.447 111 V N 3.227 123.213 119.914 0.120 0.000 2.370 111 V HA 0.763 4.883 4.120 -0.000 0.000 0.283 111 V C 0.124 176.307 176.094 0.150 0.000 1.023 111 V CA -0.398 61.972 62.300 0.115 0.000 0.857 111 V CB 1.266 33.151 31.823 0.102 0.000 0.985 111 V HN 0.935 nan 8.190 nan 0.000 0.443 112 S N 2.410 118.205 115.700 0.159 0.000 2.543 112 S HA 0.335 4.805 4.470 -0.000 0.000 0.274 112 S C 0.840 175.529 174.600 0.149 0.000 1.149 112 S CA 0.119 58.440 58.200 0.203 0.000 0.866 112 S CB 2.092 65.538 63.200 0.411 0.000 1.111 112 S HN 0.962 nan 8.310 nan 0.000 0.457 113 S N 2.210 117.971 115.700 0.102 0.000 2.489 113 S HA 0.324 4.794 4.470 -0.000 0.000 0.228 113 S C 0.872 175.513 174.600 0.069 0.000 0.995 113 S CA 0.415 58.654 58.200 0.065 0.000 0.934 113 S CB -0.339 62.879 63.200 0.030 0.000 0.771 113 S HN 1.139 nan 8.310 nan 0.000 0.522 114 A N 2.085 124.958 122.820 0.088 0.000 2.316 114 A HA 0.662 4.982 4.320 -0.000 0.000 0.284 114 A C 0.533 178.232 177.584 0.192 0.000 1.115 114 A CA -0.545 51.524 52.037 0.054 0.000 0.812 114 A CB 0.485 19.375 19.000 -0.182 0.000 1.064 114 A HN 0.496 nan 8.150 nan 0.000 0.489 115 S N 0.817 116.604 115.700 0.146 0.000 2.603 115 S HA 0.471 4.940 4.470 -0.000 0.000 0.268 115 S C 0.616 175.397 174.600 0.301 0.000 1.317 115 S CA -0.101 58.210 58.200 0.185 0.000 1.012 115 S CB 0.372 63.641 63.200 0.115 0.000 0.926 115 S HN 1.049 nan 8.310 nan 0.000 0.539 116 T N -0.250 114.461 114.554 0.261 0.000 2.855 116 T HA 0.264 4.614 4.350 -0.000 0.000 0.322 116 T C -0.265 174.612 174.700 0.296 0.000 1.088 116 T CA -0.440 61.841 62.100 0.303 0.000 1.104 116 T CB 0.059 69.041 68.868 0.190 0.000 0.996 116 T HN 0.569 nan 8.240 nan 0.000 0.549 117 K N 0.910 121.527 120.400 0.362 0.000 2.581 117 K HA 0.413 4.733 4.320 -0.000 0.000 0.249 117 K C -0.010 176.758 176.600 0.280 0.000 0.966 117 K CA -0.455 55.992 56.287 0.267 0.000 0.811 117 K CB 1.917 34.558 32.500 0.235 0.000 1.223 117 K HN 0.988 nan 8.250 nan 0.000 0.438 118 G N 4.237 113.170 108.800 0.222 0.000 2.503 118 G HA2 0.343 4.303 3.960 -0.000 0.000 0.257 118 G HA3 0.343 4.303 3.960 -0.000 0.000 0.257 118 G C -2.364 172.586 174.900 0.083 0.000 1.214 118 G CA -0.774 44.437 45.100 0.185 0.000 0.839 118 G HN 0.315 nan 8.290 nan 0.000 0.559 119 P HA 0.245 nan 4.420 nan 0.000 0.276 119 P C -0.374 176.884 177.300 -0.070 0.000 1.244 119 P CA -0.380 62.720 63.100 -0.000 0.000 0.801 119 P CB 1.405 33.017 31.700 -0.147 0.000 1.006 120 S N 0.179 115.811 115.700 -0.112 0.000 2.541 120 S HA 0.425 4.895 4.470 -0.000 0.000 0.283 120 S C -0.142 174.103 174.600 -0.592 0.000 1.196 120 S CA -0.596 57.392 58.200 -0.355 0.000 1.062 120 S CB 0.797 63.799 63.200 -0.330 0.000 1.009 120 S HN 0.197 nan 8.310 nan 0.000 0.502 121 V N 3.956 123.444 119.914 -0.711 0.000 2.409 121 V HA 0.555 4.675 4.120 -0.000 0.000 0.291 121 V C -1.197 174.511 176.094 -0.643 0.000 1.020 121 V CA -0.597 61.377 62.300 -0.543 0.000 0.848 121 V CB 0.578 32.235 31.823 -0.276 0.000 0.990 121 V HN 0.730 nan 8.190 nan 0.000 0.430 122 F N 5.651 125.621 119.950 0.033 0.000 2.520 122 F HA 0.639 5.166 4.527 -0.000 0.000 0.322 122 F C -2.241 173.594 175.800 0.060 0.000 1.103 122 F CA -2.986 55.040 58.000 0.043 0.000 0.926 122 F CB 2.017 41.044 39.000 0.045 0.000 1.154 122 F HN 0.276 nan 8.300 nan 0.000 0.453 123 P HA 0.207 nan 4.420 nan 0.000 0.276 123 P C -0.886 176.527 177.300 0.187 0.000 1.230 123 P CA -0.074 63.144 63.100 0.196 0.000 0.776 123 P CB 1.163 32.962 31.700 0.164 0.000 0.888 124 L N 2.606 123.942 121.223 0.188 0.000 2.272 124 L HA 0.471 4.810 4.340 -0.000 0.000 0.284 124 L C 0.816 177.757 176.870 0.119 0.000 1.045 124 L CA -0.783 54.144 54.840 0.144 0.000 0.842 124 L CB 0.947 43.098 42.059 0.154 0.000 1.224 124 L HN 0.377 nan 8.230 nan 0.000 0.430 125 A N 5.461 128.335 122.820 0.089 0.000 2.354 125 A HA 0.594 4.914 4.320 -0.000 0.000 0.269 125 A C -2.283 175.327 177.584 0.043 0.000 1.109 125 A CA -1.341 50.741 52.037 0.074 0.000 0.800 125 A CB -0.112 18.927 19.000 0.066 0.000 1.045 125 A HN 0.424 nan 8.150 nan 0.000 0.489 126 P HA 0.013 nan 4.420 nan 0.000 0.260 126 P C 0.769 178.070 177.300 0.000 0.000 1.172 126 P CA 0.463 63.559 63.100 -0.005 0.000 0.760 126 P CB 0.582 32.282 31.700 -0.000 0.000 0.773 127 S N 0.867 116.561 115.700 -0.011 0.000 2.370 127 S HA -0.094 4.376 4.470 -0.000 0.000 0.226 127 S C 1.016 175.615 174.600 -0.002 0.000 1.033 127 S CA 1.513 59.710 58.200 -0.005 0.000 1.011 127 S CB -0.319 62.875 63.200 -0.010 0.000 0.852 127 S HN 0.723 nan 8.310 nan 0.000 0.457 128 S N 0.007 115.704 115.700 -0.005 0.000 2.726 128 S HA 0.707 5.177 4.470 -0.000 0.000 0.308 128 S C -0.775 173.829 174.600 0.007 0.000 1.115 128 S CA -1.051 57.150 58.200 0.000 0.000 0.965 128 S CB 1.724 64.922 63.200 -0.003 0.000 1.145 128 S HN 0.047 nan 8.310 nan 0.000 0.532 129 K N 0.677 121.083 120.400 0.010 0.000 2.098 129 K HA 0.385 4.705 4.320 -0.000 0.000 0.257 129 K C 1.500 178.111 176.600 0.018 0.000 0.999 129 K CA 0.143 56.440 56.287 0.016 0.000 0.924 129 K CB 0.827 33.336 32.500 0.015 0.000 1.028 129 K HN 0.768 nan 8.250 nan 0.000 0.466 130 S N 0.301 116.016 115.700 0.025 0.000 2.392 130 S HA -0.193 4.277 4.470 -0.000 0.000 0.232 130 S C 1.209 175.821 174.600 0.021 0.000 1.041 130 S CA 1.979 60.196 58.200 0.028 0.000 1.026 130 S CB -0.613 62.608 63.200 0.034 0.000 0.845 130 S HN 0.708 nan 8.310 nan 0.000 0.465 131 T N 1.757 116.321 114.554 0.017 0.000 3.129 131 T HA 0.257 4.607 4.350 -0.000 0.000 0.251 131 T C 0.826 175.532 174.700 0.010 0.000 1.117 131 T CA 0.315 62.423 62.100 0.013 0.000 1.034 131 T CB -0.311 68.564 68.868 0.012 0.000 0.968 131 T HN 0.690 nan 8.240 nan 0.000 0.526 132 S N 0.503 116.208 115.700 0.009 0.000 2.730 132 S HA 0.730 5.200 4.470 -0.000 0.000 0.284 132 S C 0.662 175.265 174.600 0.005 0.000 1.153 132 S CA -0.840 57.364 58.200 0.006 0.000 0.995 132 S CB 1.175 64.378 63.200 0.005 0.000 1.058 132 S HN 0.311 nan 8.310 nan 0.000 0.552 137 T N -1.793 112.751 114.554 -0.017 0.000 2.887 137 T HA 0.837 5.186 4.350 -0.000 0.000 0.288 137 T C -0.175 174.502 174.700 -0.037 0.000 1.021 137 T CA 0.363 62.446 62.100 -0.029 0.000 1.000 137 T CB 1.801 70.649 68.868 -0.033 0.000 1.034 137 T HN 1.853 nan 8.240 nan 0.000 0.467 138 A N 1.458 124.242 122.820 -0.060 0.000 2.337 138 A HA 0.933 5.253 4.320 -0.000 0.000 0.331 138 A C 0.036 177.555 177.584 -0.109 0.000 1.137 138 A CA -0.865 51.130 52.037 -0.071 0.000 0.807 138 A CB 0.986 19.943 19.000 -0.070 0.000 1.250 138 A HN 1.523 nan 8.150 nan 0.000 0.468 139 A N 0.956 123.723 122.820 -0.088 0.000 2.330 139 A HA 0.778 5.098 4.320 -0.000 0.000 0.327 139 A C -0.626 176.894 177.584 -0.107 0.000 1.155 139 A CA -0.416 51.561 52.037 -0.100 0.000 0.803 139 A CB 0.434 19.412 19.000 -0.037 0.000 1.208 139 A HN 1.896 nan 8.150 nan 0.000 0.477 140 L N -0.374 120.750 121.223 -0.165 0.000 2.491 140 L HA 1.088 5.428 4.340 -0.000 0.000 0.254 140 L C 0.035 176.866 176.870 -0.066 0.000 1.048 140 L CA -0.025 54.751 54.840 -0.107 0.000 0.855 140 L CB 1.374 43.336 42.059 -0.162 0.000 1.466 140 L HN 1.267 nan 8.230 nan 0.000 0.409 141 G N -1.456 107.435 108.800 0.152 0.000 2.494 141 G HA2 0.567 4.527 3.960 -0.000 0.000 0.308 141 G HA3 0.567 4.527 3.960 -0.000 0.000 0.308 141 G C -2.020 173.169 174.900 0.482 0.000 1.263 141 G CA -0.302 45.041 45.100 0.404 0.000 0.840 141 G HN 0.803 nan 8.290 nan 0.000 0.479 142 c N -0.318 118.532 118.600 0.416 0.000 2.551 142 c HA 0.644 5.214 4.570 -0.000 0.000 0.332 142 c C -0.606 173.602 174.090 0.197 0.000 1.139 142 c CA -0.582 55.882 56.329 0.225 0.000 1.328 142 c CB 0.610 43.145 42.510 0.041 0.000 1.903 142 c HN 0.771 nan 8.230 nan 0.000 0.459 143 L N 5.065 126.403 121.223 0.191 0.000 2.265 143 L HA 0.639 4.979 4.340 -0.000 0.000 0.288 143 L C -0.466 176.487 176.870 0.138 0.000 1.058 143 L CA 0.294 55.256 54.840 0.203 0.000 0.809 143 L CB 1.010 43.236 42.059 0.278 0.000 1.179 143 L HN 0.508 nan 8.230 nan 0.000 0.429 144 V N 5.946 125.934 119.914 0.123 0.000 2.294 144 V HA 0.412 4.532 4.120 -0.000 0.000 0.272 144 V C 0.007 176.222 176.094 0.202 0.000 1.027 144 V CA -0.660 61.676 62.300 0.060 0.000 0.823 144 V CB 0.785 32.596 31.823 -0.019 0.000 1.030 144 V HN 0.766 nan 8.190 nan 0.000 0.457 145 K N 3.380 123.887 120.400 0.178 0.000 2.270 145 K HA 0.509 4.829 4.320 -0.000 0.000 0.255 145 K C -0.848 175.893 176.600 0.235 0.000 0.936 145 K CA -0.411 56.022 56.287 0.244 0.000 0.809 145 K CB 1.036 33.722 32.500 0.309 0.000 1.131 145 K HN 0.572 nan 8.250 nan 0.000 0.427 146 D N 2.597 123.107 120.400 0.184 0.000 3.187 146 D HA -0.212 4.428 4.640 -0.000 0.000 0.244 146 D C -1.379 175.006 176.300 0.142 0.000 1.114 146 D CA 1.386 55.444 54.000 0.096 0.000 0.920 146 D CB -1.297 39.561 40.800 0.098 0.000 0.970 146 D HN 0.536 nan 8.370 nan 0.000 0.418 147 Y N -1.207 119.132 120.300 0.064 0.000 2.638 147 Y HA 0.837 5.387 4.550 0.000 0.000 0.339 147 Y C -1.271 174.771 175.900 0.238 0.000 1.084 147 Y CA -1.841 56.260 58.100 0.001 0.000 1.068 147 Y CB 1.589 39.857 38.460 -0.321 0.000 1.294 147 Y HN 0.009 nan 8.280 nan 0.000 0.480 148 F N 2.929 122.986 119.950 0.179 0.000 2.652 148 F HA 0.640 5.167 4.527 -0.000 0.000 0.320 148 F C -3.164 172.891 175.800 0.424 0.000 1.115 148 F CA -2.002 56.159 58.000 0.269 0.000 1.053 148 F CB 2.232 41.313 39.000 0.135 0.000 1.297 148 F HN 0.446 nan 8.300 nan 0.000 0.471 149 P HA 0.271 nan 4.420 nan 0.000 0.321 149 P C -0.969 176.389 177.300 0.097 0.000 1.304 149 P CA -0.269 62.464 63.100 -0.611 0.000 0.759 149 P CB 1.179 32.352 31.700 -0.878 0.000 1.385 150 E N 0.118 120.254 120.200 -0.107 0.000 2.404 150 E HA 0.174 4.523 4.350 -0.000 0.000 0.261 150 E C -1.834 174.766 176.600 -0.001 0.000 1.074 150 E CA -1.059 55.298 56.400 -0.073 0.000 0.917 150 E CB -0.441 29.073 29.700 -0.309 0.000 0.965 150 E HN 0.403 nan 8.360 nan 0.000 0.433 151 P HA 0.267 nan 4.420 nan 0.000 0.285 151 P C -1.037 176.306 177.300 0.072 0.000 1.285 151 P CA -0.570 62.550 63.100 0.033 0.000 0.854 151 P CB 1.111 32.809 31.700 -0.003 0.000 1.180 152 V N 0.037 119.930 119.914 -0.036 0.000 2.769 152 V HA 0.604 4.724 4.120 -0.000 0.000 0.312 152 V C -0.424 175.615 176.094 -0.092 0.000 1.061 152 V CA -0.439 61.774 62.300 -0.144 0.000 0.931 152 V CB 2.100 33.605 31.823 -0.530 0.000 1.010 152 V HN 0.864 nan 8.190 nan 0.000 0.433 153 T N 3.710 118.213 114.554 -0.085 0.000 2.779 153 T HA 0.790 5.140 4.350 -0.000 0.000 0.280 153 T C -0.708 173.937 174.700 -0.091 0.000 0.987 153 T CA -0.436 61.626 62.100 -0.064 0.000 0.966 153 T CB 1.346 70.188 68.868 -0.044 0.000 0.933 153 T HN 0.465 nan 8.240 nan 0.000 0.442 163 S N -0.181 115.543 115.700 0.040 0.000 3.682 163 S HA -0.109 4.361 4.470 -0.000 0.000 0.354 163 S C 1.340 175.959 174.600 0.031 0.000 1.034 163 S CA 1.597 59.806 58.200 0.016 0.000 1.084 163 S CB -1.517 61.685 63.200 0.005 0.000 0.903 163 S HN 1.128 nan 8.310 nan 0.000 0.470 164 G N -0.127 108.707 108.800 0.056 0.000 2.234 164 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.260 164 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.260 164 G C 0.923 175.862 174.900 0.065 0.000 0.987 164 G CA 0.905 46.040 45.100 0.059 0.000 0.625 164 G HN 1.818 nan 8.290 nan 0.000 0.532 165 A N -0.891 121.970 122.820 0.067 0.000 2.119 165 A HA 0.562 4.882 4.320 -0.000 0.000 0.217 165 A C 1.122 178.751 177.584 0.075 0.000 1.153 165 A CA 1.653 53.724 52.037 0.057 0.000 0.692 165 A CB 0.061 19.085 19.000 0.041 0.000 0.799 165 A HN 1.317 nan 8.150 nan 0.000 0.458 166 L N -1.343 119.955 121.223 0.124 0.000 2.316 166 L HA 0.575 4.915 4.340 -0.000 0.000 0.280 166 L C 0.568 177.502 176.870 0.107 0.000 1.006 166 L CA 0.321 55.239 54.840 0.129 0.000 0.836 166 L CB 1.816 43.998 42.059 0.205 0.000 1.221 166 L HN 0.039 nan 8.230 nan 0.000 0.418 167 T N 0.709 115.286 114.554 0.039 0.000 3.048 167 T HA 0.150 4.500 4.350 -0.000 0.000 0.254 167 T C 0.333 175.004 174.700 -0.048 0.000 0.942 167 T CA 0.395 62.503 62.100 0.013 0.000 0.931 167 T CB 0.271 69.150 68.868 0.017 0.000 1.220 167 T HN 0.507 nan 8.240 nan 0.000 0.503 168 S N 0.867 116.533 115.700 -0.056 0.000 2.528 168 S HA 0.543 5.013 4.470 -0.000 0.000 0.277 168 S C 0.615 175.128 174.600 -0.144 0.000 1.297 168 S CA 0.694 58.843 58.200 -0.086 0.000 1.052 168 S CB -0.235 62.934 63.200 -0.052 0.000 0.917 168 S HN 0.924 nan 8.310 nan 0.000 0.492 172 H N 1.877 120.874 119.070 -0.123 0.000 2.823 172 H HA 0.501 5.057 4.556 -0.000 0.000 0.332 172 H C -0.712 174.455 175.328 -0.269 0.000 0.980 172 H CA -0.374 55.514 56.048 -0.267 0.000 1.286 172 H CB 2.291 31.802 29.762 -0.418 0.000 1.541 172 H HN 0.575 nan 8.280 nan 0.000 0.521 173 T N 4.868 119.355 114.554 -0.113 0.000 2.749 173 T HA 0.288 4.638 4.350 -0.000 0.000 0.287 173 T C 0.293 174.930 174.700 -0.105 0.000 0.970 173 T CA -0.454 61.642 62.100 -0.006 0.000 0.980 173 T CB 0.126 69.035 68.868 0.069 0.000 0.924 173 T HN 0.172 nan 8.240 nan 0.000 0.456 174 F N 3.787 123.815 119.950 0.131 0.000 2.382 174 F HA 0.370 4.897 4.527 -0.000 0.000 0.331 174 F C -1.616 174.244 175.800 0.099 0.000 1.121 174 F CA -2.269 55.795 58.000 0.106 0.000 1.183 174 F CB 0.093 39.152 39.000 0.099 0.000 1.207 174 F HN 0.344 nan 8.300 nan 0.000 0.555 175 P HA 0.078 nan 4.420 nan 0.000 0.264 175 P C -0.922 176.503 177.300 0.209 0.000 1.183 175 P CA -0.125 63.087 63.100 0.186 0.000 0.763 175 P CB 0.364 32.162 31.700 0.164 0.000 0.807 176 A N 3.137 126.061 122.820 0.172 0.000 2.498 176 A HA 0.351 4.671 4.320 -0.000 0.000 0.239 176 A C -0.079 177.651 177.584 0.243 0.000 1.068 176 A CA 0.094 52.258 52.037 0.212 0.000 0.766 176 A CB -0.007 19.070 19.000 0.129 0.000 1.003 176 A HN 0.385 nan 8.150 nan 0.000 0.497 177 V N 3.121 123.186 119.914 0.251 0.000 2.680 177 V HA 0.323 4.443 4.120 -0.000 0.000 0.309 177 V C -0.393 175.792 176.094 0.151 0.000 1.052 177 V CA -0.862 61.555 62.300 0.195 0.000 0.908 177 V CB 1.637 33.526 31.823 0.110 0.000 1.001 177 V HN 0.783 nan 8.190 nan 0.000 0.431 178 L N 3.579 124.827 121.223 0.041 0.000 2.371 178 L HA 0.410 4.750 4.340 -0.000 0.000 0.272 178 L C 0.380 177.192 176.870 -0.097 0.000 1.124 178 L CA 0.594 55.338 54.840 -0.160 0.000 0.816 178 L CB 0.911 42.853 42.059 -0.195 0.000 1.129 178 L HN 0.685 nan 8.230 nan 0.000 0.448 179 Q N 0.942 120.668 119.800 -0.124 0.000 2.194 179 Q HA 0.306 4.646 4.340 -0.000 0.000 0.245 179 Q C 0.863 176.808 176.000 -0.092 0.000 0.993 179 Q CA -0.489 55.267 55.803 -0.079 0.000 0.930 179 Q CB 1.646 30.349 28.738 -0.057 0.000 1.238 179 Q HN 0.633 nan 8.270 nan 0.000 0.486 180 S N 0.283 115.943 115.700 -0.065 0.000 2.500 180 S HA -0.092 4.378 4.470 -0.000 0.000 0.239 180 S C 1.069 175.621 174.600 -0.080 0.000 0.989 180 S CA 0.703 58.864 58.200 -0.066 0.000 0.951 180 S CB -0.166 63.006 63.200 -0.046 0.000 0.759 180 S HN 0.651 nan 8.310 nan 0.000 0.523 184 L N 0.496 121.543 121.223 -0.293 0.000 2.333 184 L HA 0.664 5.004 4.340 -0.000 0.000 0.269 184 L C -0.375 176.259 176.870 -0.394 0.000 1.010 184 L CA -1.612 53.053 54.840 -0.292 0.000 0.818 184 L CB 1.375 43.354 42.059 -0.133 0.000 1.306 184 L HN 0.010 nan 8.230 nan 0.000 0.430 185 Y N -0.029 120.060 120.300 -0.353 0.000 2.301 185 Y HA 0.450 5.000 4.550 -0.000 0.000 0.325 185 Y C 0.447 176.108 175.900 -0.397 0.000 1.203 185 Y CA -0.063 57.760 58.100 -0.462 0.000 1.255 185 Y CB 1.601 39.581 38.460 -0.801 0.000 1.232 185 Y HN 0.456 nan 8.280 nan 0.000 0.501 186 S N 2.443 118.192 115.700 0.082 0.000 2.569 186 S HA 0.834 5.304 4.470 -0.000 0.000 0.280 186 S C -1.533 173.234 174.600 0.279 0.000 1.111 186 S CA -0.769 57.562 58.200 0.220 0.000 0.887 186 S CB 1.798 65.090 63.200 0.153 0.000 1.095 186 S HN 0.505 nan 8.310 nan 0.000 0.476 187 L N -1.128 120.283 121.223 0.313 0.000 2.568 187 L HA 0.914 5.254 4.340 -0.000 0.000 0.257 187 L C -0.730 176.281 176.870 0.234 0.000 1.024 187 L CA -0.555 54.443 54.840 0.263 0.000 0.854 187 L CB 1.392 43.623 42.059 0.287 0.000 1.460 187 L HN 0.462 nan 8.230 nan 0.000 0.409 188 S N 0.003 115.863 115.700 0.267 0.000 2.532 188 S HA 0.802 5.272 4.470 -0.000 0.000 0.301 188 S C -0.824 174.026 174.600 0.415 0.000 1.083 188 S CA -0.578 57.799 58.200 0.295 0.000 1.025 188 S CB 1.673 65.014 63.200 0.235 0.000 1.056 188 S HN 0.844 nan 8.310 nan 0.000 0.494 189 S N 1.765 117.687 115.700 0.371 0.000 2.473 189 S HA 0.774 5.244 4.470 -0.000 0.000 0.307 189 S C -0.644 174.244 174.600 0.479 0.000 1.094 189 S CA -0.607 57.846 58.200 0.423 0.000 1.070 189 S CB 0.446 63.908 63.200 0.438 0.000 1.019 189 S HN 0.710 nan 8.310 nan 0.000 0.480 190 V N 2.338 122.462 119.914 0.349 0.000 3.040 190 V HA 0.989 5.108 4.120 -0.000 0.000 0.312 190 V C -0.706 175.325 176.094 -0.104 0.000 1.115 190 V CA -0.739 61.662 62.300 0.168 0.000 0.998 190 V CB 1.480 33.439 31.823 0.228 0.000 1.042 190 V HN 0.715 nan 8.190 nan 0.000 0.433 191 V N 2.078 121.783 119.914 -0.347 0.000 2.888 191 V HA 0.831 4.951 4.120 -0.000 0.000 0.309 191 V C -0.100 175.788 176.094 -0.343 0.000 1.114 191 V CA 0.484 62.503 62.300 -0.467 0.000 0.940 191 V CB 2.683 33.975 31.823 -0.884 0.000 1.021 191 V HN 1.451 nan 8.190 nan 0.000 0.426 192 T N 3.499 117.907 114.554 -0.244 0.000 2.824 192 T HA 0.830 5.180 4.350 -0.000 0.000 0.280 192 T C -0.472 174.101 174.700 -0.212 0.000 0.995 192 T CA -0.348 61.639 62.100 -0.187 0.000 1.009 192 T CB 1.365 70.182 68.868 -0.086 0.000 0.955 192 T HN 1.513 nan 8.240 nan 0.000 0.452 193 V N -1.173 118.615 119.914 -0.210 0.000 3.114 193 V HA 0.791 4.911 4.120 -0.000 0.000 0.308 193 V C -3.056 172.986 176.094 -0.087 0.000 1.168 193 V CA -3.210 58.989 62.300 -0.167 0.000 1.015 193 V CB 1.811 33.461 31.823 -0.289 0.000 1.050 193 V HN 0.730 nan 8.190 nan 0.000 0.433 194 P HA 0.088 nan 4.420 nan 0.000 0.263 194 P C 1.079 178.378 177.300 -0.002 0.000 1.195 194 P CA 0.737 63.832 63.100 -0.009 0.000 0.762 194 P CB 1.240 32.947 31.700 0.013 0.000 0.799 195 S N 1.834 117.528 115.700 -0.010 0.000 2.465 195 S HA -0.104 4.366 4.470 -0.000 0.000 0.241 195 S C 1.024 175.639 174.600 0.024 0.000 1.000 195 S CA 0.764 58.964 58.200 0.000 0.000 0.964 195 S CB -0.858 62.339 63.200 -0.006 0.000 0.763 195 S HN 0.636 nan 8.310 nan 0.000 0.512 203 T N -2.053 112.519 114.554 0.029 0.000 3.058 203 T HA 0.322 4.672 4.350 -0.000 0.000 0.247 203 T C 0.890 175.565 174.700 -0.041 0.000 0.987 203 T CA 0.613 62.713 62.100 -0.001 0.000 1.062 203 T CB 0.333 69.201 68.868 -0.001 0.000 1.048 203 T HN 0.217 nan 8.240 nan 0.000 0.468 204 Q N 3.369 123.130 119.800 -0.066 0.000 2.327 204 Q HA 0.455 4.795 4.340 -0.000 0.000 0.254 204 Q C -0.126 175.654 176.000 -0.368 0.000 0.952 204 Q CA 0.061 55.713 55.803 -0.252 0.000 0.884 204 Q CB 0.958 29.491 28.738 -0.341 0.000 1.224 204 Q HN 0.560 nan 8.270 nan 0.000 0.422 205 T N 1.628 115.936 114.554 -0.410 0.000 2.895 205 T HA 0.607 4.957 4.350 -0.000 0.000 0.283 205 T C -1.113 173.318 174.700 -0.449 0.000 1.014 205 T CA -0.482 61.450 62.100 -0.279 0.000 1.037 205 T CB 0.490 69.308 68.868 -0.084 0.000 1.006 205 T HN 0.442 nan 8.240 nan 0.000 0.468 206 Y N 2.309 122.687 120.300 0.131 0.000 2.326 206 Y HA 0.616 5.166 4.550 0.000 0.000 0.331 206 Y C 0.033 176.116 175.900 0.305 0.000 0.962 206 Y CA -1.191 57.052 58.100 0.239 0.000 1.167 206 Y CB 1.410 39.999 38.460 0.215 0.000 1.148 206 Y HN 0.576 nan 8.280 nan 0.000 0.463 207 I N 3.931 124.739 120.570 0.396 0.000 2.465 207 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 207 I C -0.489 175.574 176.117 -0.090 0.000 1.014 207 I CA -0.988 60.404 61.300 0.153 0.000 1.093 207 I CB 1.400 39.430 38.000 0.050 0.000 1.267 207 I HN 0.668 nan 8.210 nan 0.000 0.431 208 c N 3.238 121.535 118.600 -0.506 0.000 2.319 208 c HA 0.589 5.159 4.570 -0.000 0.000 0.335 208 c C -0.281 173.514 174.090 -0.492 0.000 1.274 208 c CA -0.784 54.941 56.329 -1.006 0.000 1.806 208 c CB -0.412 41.165 42.510 -1.555 0.000 2.329 208 c HN 0.801 nan 8.230 nan 0.000 0.524 209 N N 2.386 120.839 118.700 -0.412 0.000 2.444 209 N HA 0.569 5.309 4.740 -0.000 0.000 0.262 209 N C -0.901 174.469 175.510 -0.234 0.000 0.974 209 N CA -0.457 52.449 53.050 -0.240 0.000 0.933 209 N CB 1.718 40.111 38.487 -0.156 0.000 1.137 209 N HN 0.651 nan 8.380 nan 0.000 0.498 210 V N 2.036 121.831 119.914 -0.198 0.000 2.435 210 V HA 0.401 4.521 4.120 -0.000 0.000 0.290 210 V C -0.190 175.828 176.094 -0.126 0.000 1.030 210 V CA -0.843 61.351 62.300 -0.176 0.000 0.881 210 V CB 1.409 33.117 31.823 -0.192 0.000 0.983 210 V HN 0.763 nan 8.190 nan 0.000 0.445 211 N N 2.027 120.662 118.700 -0.108 0.000 2.504 211 N HA 0.305 5.045 4.740 -0.000 0.000 0.280 211 N C -1.027 174.459 175.510 -0.040 0.000 1.052 211 N CA -0.545 52.463 53.050 -0.070 0.000 0.887 211 N CB 0.859 39.307 38.487 -0.065 0.000 1.323 211 N HN 0.922 nan 8.380 nan 0.000 0.509 212 H N 4.718 123.702 119.070 -0.143 0.000 2.700 212 H HA 0.192 4.748 4.556 -0.000 0.000 0.269 212 H C 0.422 175.704 175.328 -0.076 0.000 1.222 212 H CA -0.422 55.541 56.048 -0.142 0.000 1.254 212 H CB 0.786 30.450 29.762 -0.164 0.000 1.413 212 H HN 0.595 nan 8.280 nan 0.000 0.507 213 K N 3.074 123.318 120.400 -0.259 0.000 2.097 213 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 213 K C -1.048 175.377 176.600 -0.292 0.000 1.049 213 K CA 0.930 57.085 56.287 -0.221 0.000 0.933 213 K CB -0.760 31.659 32.500 -0.135 0.000 0.717 213 K HN 0.499 nan 8.250 nan 0.000 0.442 214 P HA -0.119 nan 4.420 nan 0.000 0.221 214 P C 1.106 178.270 177.300 -0.228 0.000 1.145 214 P CA 1.394 64.298 63.100 -0.327 0.000 0.795 214 P CB 0.057 31.539 31.700 -0.364 0.000 0.775 215 S N -2.779 112.751 115.700 -0.285 0.000 2.539 215 S HA 0.134 4.604 4.470 -0.000 0.000 0.221 215 S C 0.518 175.110 174.600 -0.013 0.000 0.987 215 S CA -0.255 57.930 58.200 -0.024 0.000 0.929 215 S CB -1.173 62.148 63.200 0.202 0.000 0.832 215 S HN 0.047 nan 8.310 nan 0.000 0.492 216 N N 0.873 119.533 118.700 -0.066 0.000 2.735 216 N HA -0.128 4.611 4.740 -0.000 0.000 0.248 216 N C -1.116 174.386 175.510 -0.013 0.000 1.083 216 N CA 1.009 54.035 53.050 -0.039 0.000 0.703 216 N CB -1.784 36.687 38.487 -0.026 0.000 1.005 216 N HN 0.404 nan 8.380 nan 0.000 0.550 217 T N 0.983 115.540 114.554 0.005 0.000 2.733 217 T HA 0.305 4.654 4.350 -0.000 0.000 0.294 217 T C 0.225 174.916 174.700 -0.015 0.000 0.956 217 T CA -0.267 61.842 62.100 0.015 0.000 0.987 217 T CB 1.074 69.982 68.868 0.066 0.000 0.920 217 T HN 0.055 nan 8.240 nan 0.000 0.470 218 K N 2.580 122.961 120.400 -0.031 0.000 2.292 218 K HA 0.721 5.041 4.320 -0.000 0.000 0.257 218 K C -1.154 175.411 176.600 -0.058 0.000 0.940 218 K CA -0.817 55.441 56.287 -0.049 0.000 0.811 218 K CB 2.227 34.700 32.500 -0.045 0.000 1.120 218 K HN 0.284 nan 8.250 nan 0.000 0.428 219 V N 2.181 122.046 119.914 -0.081 0.000 2.760 219 V HA 0.296 4.416 4.120 -0.000 0.000 0.309 219 V C -1.252 174.778 176.094 -0.106 0.000 1.077 219 V CA -1.020 61.226 62.300 -0.090 0.000 0.910 219 V CB 2.282 34.038 31.823 -0.112 0.000 1.008 219 V HN 0.732 nan 8.190 nan 0.000 0.424 220 D N 3.138 123.485 120.400 -0.088 0.000 2.462 220 D HA 0.381 5.021 4.640 -0.000 0.000 0.245 220 D C -0.585 175.670 176.300 -0.076 0.000 1.122 220 D CA -0.599 53.345 54.000 -0.094 0.000 0.864 220 D CB 2.345 43.106 40.800 -0.065 0.000 1.098 220 D HN 0.308 nan 8.370 nan 0.000 0.541 221 K N 1.847 122.188 120.400 -0.099 0.000 2.263 221 K HA 0.209 4.529 4.320 -0.000 0.000 0.272 221 K C -0.206 176.395 176.600 0.001 0.000 1.033 221 K CA -0.537 55.721 56.287 -0.050 0.000 0.884 221 K CB 0.759 33.221 32.500 -0.062 0.000 1.107 221 K HN 0.035 nan 8.250 nan 0.000 0.460 222 K N 3.036 123.460 120.400 0.041 0.000 2.412 222 K HA 0.146 4.466 4.320 -0.000 0.000 0.284 222 K C -0.332 176.349 176.600 0.135 0.000 1.046 222 K CA -0.255 56.088 56.287 0.093 0.000 0.999 222 K CB 0.667 33.211 32.500 0.073 0.000 0.941 222 K HN 0.319 nan 8.250 nan 0.000 0.474 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.136 63.100 0.059 0.000 0.800 227 P CB 0.000 31.731 31.700 0.052 0.000 0.726