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 1hg3_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKLKEPIIAI NFKTYIEATG KRALEIAKAA EKVYKETGVT IVVAPQLVDL DATA SEQUENCE RMIAESVEIP VFAQHIDPIK PGSHTGHVLP EAVKEAGAVG TLLNHSENRM DATA SEQUENCE ILADLEAAIR RAEEVGLMTM VCSNNPAVSA AVAALNPDYV AVEPPELIGT DATA SEQUENCE GIPVSKAKPE VITNTVELVK KVNPEVKVLC GAGISTGEDV KKAIELGTVG DATA SEQUENCE VLLASGVTKA KDPEKAIWDL VSGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.609 177.584 0.042 0.000 1.274 2 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2 A CB 0.000 19.012 19.000 0.019 0.000 0.831 3 K N -0.202 120.245 120.400 0.077 0.000 2.536 3 K HA 0.668 4.988 4.320 0.000 0.000 0.269 3 K C -1.430 175.273 176.600 0.171 0.000 0.965 3 K CA -0.458 55.915 56.287 0.143 0.000 0.860 3 K CB 1.779 34.327 32.500 0.079 0.000 1.423 3 K HN 0.641 nan 8.250 nan 0.000 0.438 4 L N 0.955 122.331 121.223 0.255 0.000 2.375 4 L HA 0.438 4.779 4.340 0.000 0.000 0.268 4 L C 0.640 177.569 176.870 0.098 0.000 1.058 4 L CA -0.860 54.060 54.840 0.134 0.000 0.803 4 L CB 0.885 42.975 42.059 0.052 0.000 1.212 4 L HN 0.419 nan 8.230 nan 0.000 0.451 5 K N 2.099 122.527 120.400 0.046 0.000 2.307 5 K HA -0.036 4.284 4.320 0.000 0.000 0.285 5 K C 0.729 177.352 176.600 0.038 0.000 1.073 5 K CA -0.194 56.120 56.287 0.046 0.000 0.996 5 K CB 0.408 32.934 32.500 0.044 0.000 0.994 5 K HN 0.513 nan 8.250 nan 0.000 0.452 6 E N 2.603 122.840 120.200 0.061 0.000 2.786 6 E HA -0.240 4.110 4.350 0.000 0.000 0.237 6 E C -1.568 175.045 176.600 0.021 0.000 0.950 6 E CA 1.656 58.092 56.400 0.059 0.000 1.380 6 E CB -1.990 27.743 29.700 0.055 0.000 1.351 6 E HN 0.643 nan 8.360 nan 0.000 0.484 7 P HA 0.032 nan 4.420 nan 0.000 0.259 7 P C -0.434 176.843 177.300 -0.037 0.000 1.211 7 P CA 0.731 63.828 63.100 -0.005 0.000 0.810 7 P CB -0.165 31.540 31.700 0.008 0.000 0.815 8 I N 4.601 125.128 120.570 -0.072 0.000 2.441 8 I HA 0.401 4.571 4.170 0.000 0.000 0.295 8 I C 0.082 176.116 176.117 -0.137 0.000 0.994 8 I CA -0.764 60.454 61.300 -0.137 0.000 1.144 8 I CB 1.829 39.688 38.000 -0.235 0.000 1.314 8 I HN 0.072 nan 8.210 nan 0.000 0.445 9 I N 5.375 125.854 120.570 -0.152 0.000 2.437 9 I HA 0.413 4.584 4.170 0.000 0.000 0.279 9 I C 0.015 176.023 176.117 -0.181 0.000 1.028 9 I CA -0.417 60.802 61.300 -0.135 0.000 1.142 9 I CB 1.361 39.297 38.000 -0.106 0.000 1.266 9 I HN 0.573 nan 8.210 nan 0.000 0.461 10 A N 8.134 130.837 122.820 -0.195 0.000 2.258 10 A HA 0.737 5.057 4.320 0.000 0.000 0.316 10 A C -0.224 177.280 177.584 -0.133 0.000 1.279 10 A CA -0.441 51.451 52.037 -0.242 0.000 0.876 10 A CB 0.438 19.237 19.000 -0.334 0.000 1.170 10 A HN 0.633 nan 8.150 nan 0.000 0.520 11 I N 2.906 123.422 120.570 -0.091 0.000 2.304 11 I HA 0.135 4.305 4.170 0.000 0.000 0.291 11 I C 0.097 176.264 176.117 0.083 0.000 1.018 11 I CA -0.519 60.804 61.300 0.039 0.000 1.260 11 I CB 1.121 39.212 38.000 0.152 0.000 1.390 11 I HN 0.641 nan 8.210 nan 0.000 0.475 12 N N 6.481 125.248 118.700 0.111 0.000 2.437 12 N HA 0.161 4.901 4.740 0.000 0.000 0.243 12 N C 0.428 176.126 175.510 0.314 0.000 1.041 12 N CA -0.219 52.903 53.050 0.120 0.000 0.940 12 N CB 0.437 38.959 38.487 0.058 0.000 1.133 12 N HN 0.291 nan 8.380 nan 0.000 0.506 13 F N 3.227 123.196 119.950 0.031 0.000 2.408 13 F HA -0.014 4.513 4.527 0.000 0.000 0.300 13 F C 1.660 177.566 175.800 0.176 0.000 1.090 13 F CA 0.274 58.325 58.000 0.086 0.000 1.427 13 F CB -0.576 38.454 39.000 0.051 0.000 1.070 13 F HN 0.515 nan 8.300 nan 0.000 0.549 14 K N -0.859 119.694 120.400 0.254 0.000 1.699 14 K HA -0.359 3.961 4.320 0.000 0.000 0.127 14 K C 0.987 177.605 176.600 0.031 0.000 1.157 14 K CA 1.913 58.239 56.287 0.065 0.000 0.341 14 K CB -1.624 30.883 32.500 0.012 0.000 0.645 14 K HN 0.155 nan 8.250 nan 0.000 0.848 15 T N 0.104 114.587 114.554 -0.118 0.000 3.399 15 T HA 0.295 4.645 4.350 0.000 0.000 0.305 15 T C -1.175 173.454 174.700 -0.118 0.000 0.983 15 T CA -0.239 61.802 62.100 -0.098 0.000 0.967 15 T CB -0.025 68.763 68.868 -0.133 0.000 1.186 15 T HN 0.262 nan 8.240 nan 0.000 0.504 16 Y N 0.761 121.062 120.300 0.002 0.000 2.511 16 Y HA 0.171 4.721 4.550 0.000 0.000 0.332 16 Y C 1.506 177.391 175.900 -0.024 0.000 1.177 16 Y CA -0.567 57.521 58.100 -0.019 0.000 1.422 16 Y CB 0.336 38.771 38.460 -0.042 0.000 1.271 16 Y HN 0.115 nan 8.280 nan 0.000 0.550 17 I N 1.976 122.622 120.570 0.126 0.000 2.454 17 I HA -0.224 3.946 4.170 0.000 0.000 0.254 17 I C 1.564 177.707 176.117 0.043 0.000 1.156 17 I CA 1.503 62.841 61.300 0.063 0.000 1.433 17 I CB -0.233 37.792 38.000 0.043 0.000 1.082 17 I HN 0.680 nan 8.210 nan 0.000 0.432 18 E N 0.501 120.727 120.200 0.044 0.000 2.347 18 E HA 0.086 4.437 4.350 0.000 0.000 0.196 18 E C 1.208 177.750 176.600 -0.097 0.000 1.008 18 E CA 0.929 57.308 56.400 -0.035 0.000 0.852 18 E CB -0.178 29.476 29.700 -0.078 0.000 0.783 18 E HN 0.496 nan 8.360 nan 0.000 0.505 19 A N 0.597 123.378 122.820 -0.063 0.000 2.855 19 A HA 0.316 4.636 4.320 0.000 0.000 0.301 19 A C -0.164 177.442 177.584 0.038 0.000 1.076 19 A CA -0.422 51.514 52.037 -0.168 0.000 1.004 19 A CB 0.186 18.997 19.000 -0.315 0.000 1.152 19 A HN -0.018 nan 8.150 nan 0.000 0.531 20 T N -0.525 114.053 114.554 0.040 0.000 2.885 20 T HA 0.593 4.943 4.350 0.000 0.000 0.285 20 T C 1.268 176.003 174.700 0.059 0.000 1.019 20 T CA 0.387 62.528 62.100 0.069 0.000 1.010 20 T CB 1.598 70.495 68.868 0.049 0.000 1.022 20 T HN 1.299 nan 8.240 nan 0.000 0.466 21 G N 2.735 111.577 108.800 0.069 0.000 2.698 21 G HA2 -0.393 3.568 3.960 0.000 0.000 0.346 21 G HA3 -0.393 3.568 3.960 0.000 0.000 0.346 21 G C 1.179 176.112 174.900 0.054 0.000 1.287 21 G CA 1.278 46.412 45.100 0.057 0.000 0.990 21 G HN 0.750 nan 8.290 nan 0.000 0.545 22 K N 0.299 120.721 120.400 0.037 0.000 2.063 22 K HA -0.098 4.223 4.320 0.000 0.000 0.208 22 K C 2.824 179.438 176.600 0.023 0.000 1.048 22 K CA 1.644 57.950 56.287 0.031 0.000 0.928 22 K CB -0.194 32.319 32.500 0.021 0.000 0.713 22 K HN 0.445 nan 8.250 nan 0.000 0.442 23 R N 0.200 120.706 120.500 0.010 0.000 2.148 23 R HA -0.040 4.300 4.340 0.000 0.000 0.227 23 R C 2.325 178.601 176.300 -0.041 0.000 1.103 23 R CA 0.950 57.038 56.100 -0.018 0.000 0.983 23 R CB -0.223 30.061 30.300 -0.028 0.000 0.874 23 R HN 0.176 nan 8.270 nan 0.000 0.451 24 A N 1.338 124.162 122.820 0.006 0.000 1.898 24 A HA -0.128 4.192 4.320 0.000 0.000 0.216 24 A C 2.052 179.724 177.584 0.148 0.000 1.181 24 A CA 0.858 52.930 52.037 0.058 0.000 0.620 24 A CB -0.366 18.769 19.000 0.224 0.000 0.819 24 A HN 0.216 nan 8.150 nan 0.000 0.442 25 L N 0.411 121.700 121.223 0.110 0.000 2.083 25 L HA -0.155 4.185 4.340 0.000 0.000 0.209 25 L C 2.088 179.002 176.870 0.073 0.000 1.083 25 L CA 2.301 57.202 54.840 0.101 0.000 0.752 25 L CB -0.735 41.364 42.059 0.067 0.000 0.899 25 L HN 0.535 nan 8.230 nan 0.000 0.433 26 E N -0.354 119.866 120.200 0.034 0.000 2.051 26 E HA -0.240 4.110 4.350 0.000 0.000 0.192 26 E C 2.249 178.853 176.600 0.007 0.000 0.991 26 E CA 1.824 58.233 56.400 0.015 0.000 0.799 26 E CB -0.263 29.432 29.700 -0.009 0.000 0.748 26 E HN 0.570 nan 8.360 nan 0.000 0.449 27 I N 1.076 121.621 120.570 -0.041 0.000 2.315 27 I HA -0.227 3.943 4.170 0.000 0.000 0.248 27 I C 2.543 178.706 176.117 0.077 0.000 1.117 27 I CA 0.775 62.032 61.300 -0.073 0.000 1.404 27 I CB -0.300 37.488 38.000 -0.353 0.000 1.071 27 I HN 0.074 nan 8.210 nan 0.000 0.419 28 A N 0.856 123.797 122.820 0.202 0.000 1.933 28 A HA -0.207 4.113 4.320 0.000 0.000 0.218 28 A C 2.323 179.967 177.584 0.099 0.000 1.175 28 A CA 1.556 53.721 52.037 0.214 0.000 0.628 28 A CB -0.381 18.741 19.000 0.203 0.000 0.814 28 A HN 0.310 nan 8.150 nan 0.000 0.444 29 K N -0.444 120.003 120.400 0.080 0.000 2.097 29 K HA 0.022 4.342 4.320 0.000 0.000 0.205 29 K C 2.305 178.940 176.600 0.058 0.000 1.050 29 K CA 0.909 57.234 56.287 0.065 0.000 0.938 29 K CB -0.263 32.273 32.500 0.060 0.000 0.718 29 K HN 0.437 nan 8.250 nan 0.000 0.442 30 A N 1.549 124.396 122.820 0.045 0.000 1.877 30 A HA -0.139 4.181 4.320 0.000 0.000 0.216 30 A C 2.365 179.920 177.584 -0.049 0.000 1.186 30 A CA 1.901 53.958 52.037 0.034 0.000 0.620 30 A CB -0.707 18.303 19.000 0.017 0.000 0.822 30 A HN 0.329 nan 8.150 nan 0.000 0.443 31 A N -0.370 122.422 122.820 -0.045 0.000 1.902 31 A HA -0.204 4.116 4.320 0.000 0.000 0.217 31 A C 2.064 179.612 177.584 -0.060 0.000 1.181 31 A CA 1.847 53.829 52.037 -0.093 0.000 0.623 31 A CB -0.568 18.421 19.000 -0.018 0.000 0.818 31 A HN 0.687 nan 8.150 nan 0.000 0.443 32 E N -0.134 120.077 120.200 0.019 0.000 2.110 32 E HA -0.237 4.113 4.350 0.000 0.000 0.193 32 E C 2.059 178.722 176.600 0.105 0.000 0.988 32 E CA 1.431 57.887 56.400 0.094 0.000 0.804 32 E CB -0.140 29.616 29.700 0.093 0.000 0.745 32 E HN 0.636 nan 8.360 nan 0.000 0.458 33 K N 0.287 120.728 120.400 0.069 0.000 2.002 33 K HA -0.133 4.187 4.320 0.000 0.000 0.209 33 K C 2.077 178.739 176.600 0.104 0.000 1.048 33 K CA 1.577 57.946 56.287 0.136 0.000 0.930 33 K CB -0.064 32.571 32.500 0.225 0.000 0.714 33 K HN 0.045 nan 8.250 nan 0.000 0.438 34 V N 1.082 120.811 119.914 -0.309 0.000 2.469 34 V HA -0.252 3.868 4.120 0.000 0.000 0.251 34 V C 2.143 178.030 176.094 -0.345 0.000 1.064 34 V CA 1.871 63.470 62.300 -1.169 0.000 1.066 34 V CB -0.750 29.931 31.823 -1.903 0.000 0.667 34 V HN 0.416 nan 8.190 nan 0.000 0.461 35 Y N 1.367 121.532 120.300 -0.225 0.000 2.184 35 Y HA -0.154 4.397 4.550 0.000 0.000 0.290 35 Y C 2.429 178.324 175.900 -0.009 0.000 1.129 35 Y CA 1.594 59.632 58.100 -0.103 0.000 1.144 35 Y CB -0.350 38.060 38.460 -0.083 0.000 0.995 35 Y HN 0.133 nan 8.280 nan 0.000 0.513 36 K N 0.181 120.388 120.400 -0.321 0.000 2.152 36 K HA -0.166 4.154 4.320 0.000 0.000 0.206 36 K C 0.958 177.450 176.600 -0.181 0.000 1.048 36 K CA 1.808 57.895 56.287 -0.332 0.000 0.933 36 K CB -0.143 32.313 32.500 -0.073 0.000 0.721 36 K HN 0.484 nan 8.250 nan 0.000 0.447 37 E N -0.439 119.768 120.200 0.013 0.000 2.411 37 E HA 0.066 4.416 4.350 0.000 0.000 0.204 37 E C 0.103 176.785 176.600 0.137 0.000 1.059 37 E CA -0.000 56.462 56.400 0.104 0.000 1.112 37 E CB 0.900 30.731 29.700 0.219 0.000 1.168 37 E HN 0.098 nan 8.360 nan 0.000 0.445 38 T N -1.938 112.627 114.554 0.018 0.000 3.367 38 T HA 0.156 4.506 4.350 0.000 0.000 0.273 38 T C 1.192 175.884 174.700 -0.014 0.000 0.879 38 T CA 0.357 62.487 62.100 0.051 0.000 0.952 38 T CB 0.787 69.722 68.868 0.113 0.000 1.236 38 T HN 0.312 nan 8.240 nan 0.000 0.532 39 G N 1.487 110.217 108.800 -0.117 0.000 2.225 39 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 39 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 39 G C 0.216 175.224 174.900 0.179 0.000 0.988 39 G CA 0.197 45.276 45.100 -0.035 0.000 0.625 39 G HN 0.641 nan 8.290 nan 0.000 0.527 40 V N 2.449 122.453 119.914 0.152 0.000 2.572 40 V HA 0.376 4.497 4.120 0.000 0.000 0.291 40 V C 1.255 177.448 176.094 0.164 0.000 1.039 40 V CA 0.611 62.987 62.300 0.127 0.000 1.055 40 V CB 1.221 33.076 31.823 0.053 0.000 0.969 40 V HN 0.348 nan 8.190 nan 0.000 0.482 41 T N 7.116 121.696 114.554 0.045 0.000 2.829 41 T HA 0.223 4.573 4.350 0.000 0.000 0.293 41 T C -0.032 174.589 174.700 -0.133 0.000 0.970 41 T CA 0.286 62.334 62.100 -0.088 0.000 1.168 41 T CB -0.250 68.553 68.868 -0.108 0.000 0.911 41 T HN 0.324 nan 8.240 nan 0.000 0.535 42 I N 4.781 125.230 120.570 -0.200 0.000 2.466 42 I HA 0.276 4.446 4.170 0.000 0.000 0.279 42 I C 0.003 175.981 176.117 -0.231 0.000 1.033 42 I CA -0.727 60.463 61.300 -0.183 0.000 1.123 42 I CB 1.149 39.068 38.000 -0.135 0.000 1.237 42 I HN 0.313 nan 8.210 nan 0.000 0.460 43 V N 6.923 126.671 119.914 -0.276 0.000 2.509 43 V HA 0.415 4.536 4.120 0.000 0.000 0.284 43 V C 0.248 176.170 176.094 -0.287 0.000 1.047 43 V CA -0.543 61.544 62.300 -0.354 0.000 0.952 43 V CB 2.497 33.932 31.823 -0.647 0.000 0.988 43 V HN 0.418 nan 8.190 nan 0.000 0.469 44 V N 3.751 123.508 119.914 -0.262 0.000 2.540 44 V HA 0.740 4.860 4.120 0.000 0.000 0.302 44 V C 0.158 176.016 176.094 -0.393 0.000 1.035 44 V CA -0.428 61.671 62.300 -0.335 0.000 0.873 44 V CB 1.881 33.516 31.823 -0.313 0.000 0.992 44 V HN 0.971 nan 8.190 nan 0.000 0.428 45 A N 7.689 130.206 122.820 -0.506 0.000 2.644 45 A HA 0.817 5.137 4.320 0.000 0.000 0.343 45 A C -2.799 174.495 177.584 -0.484 0.000 1.324 45 A CA -1.541 50.303 52.037 -0.321 0.000 0.846 45 A CB 0.512 19.440 19.000 -0.120 0.000 1.128 45 A HN 0.589 nan 8.150 nan 0.000 0.484 46 P HA 0.252 nan 4.420 nan 0.000 0.276 46 P C -0.394 176.876 177.300 -0.050 0.000 1.252 46 P CA -0.432 62.492 63.100 -0.294 0.000 0.802 46 P CB 0.492 32.069 31.700 -0.204 0.000 1.035 47 Q N 0.489 120.324 119.800 0.058 0.000 2.361 47 Q HA 0.005 4.345 4.340 0.000 0.000 0.276 47 Q C 1.050 177.064 176.000 0.023 0.000 1.022 47 Q CA -0.328 55.502 55.803 0.046 0.000 0.898 47 Q CB 0.190 28.966 28.738 0.065 0.000 1.246 47 Q HN 0.328 nan 8.270 nan 0.000 0.410 48 L N 3.861 125.095 121.223 0.018 0.000 2.051 48 L HA -0.213 4.127 4.340 0.000 0.000 0.214 48 L C 1.899 178.778 176.870 0.016 0.000 1.076 48 L CA 1.692 56.541 54.840 0.014 0.000 0.758 48 L CB -0.534 41.538 42.059 0.023 0.000 0.890 48 L HN 0.673 nan 8.230 nan 0.000 0.433 49 V N -0.715 119.211 119.914 0.021 0.000 3.026 49 V HA -0.204 3.916 4.120 0.000 0.000 0.265 49 V C 1.207 177.317 176.094 0.026 0.000 1.121 49 V CA 2.048 64.361 62.300 0.022 0.000 1.142 49 V CB -0.601 31.236 31.823 0.023 0.000 0.730 49 V HN 0.570 nan 8.190 nan 0.000 0.503 50 D N -1.538 118.880 120.400 0.031 0.000 2.474 50 D HA 0.112 4.752 4.640 0.000 0.000 0.213 50 D C 1.685 177.999 176.300 0.024 0.000 1.120 50 D CA 0.020 54.043 54.000 0.039 0.000 0.836 50 D CB 0.591 41.433 40.800 0.070 0.000 1.019 50 D HN 0.419 nan 8.370 nan 0.000 0.507 51 L N 1.103 122.330 121.223 0.006 0.000 1.990 51 L HA -0.204 4.137 4.340 0.000 0.000 0.213 51 L C 2.561 179.427 176.870 -0.007 0.000 1.072 51 L CA 1.605 56.437 54.840 -0.013 0.000 0.755 51 L CB 0.058 42.105 42.059 -0.020 0.000 0.889 51 L HN -0.087 nan 8.230 nan 0.000 0.432 52 R N -0.263 120.237 120.500 -0.001 0.000 2.080 52 R HA -0.263 4.077 4.340 0.000 0.000 0.236 52 R C 2.441 178.746 176.300 0.007 0.000 1.137 52 R CA 2.319 58.419 56.100 0.001 0.000 0.943 52 R CB -0.490 29.812 30.300 0.003 0.000 0.846 52 R HN 0.480 nan 8.270 nan 0.000 0.431 53 M N 0.423 120.031 119.600 0.015 0.000 2.082 53 M HA -0.221 4.259 4.480 0.000 0.000 0.258 53 M C 1.949 178.264 176.300 0.025 0.000 1.069 53 M CA 1.907 57.220 55.300 0.022 0.000 1.102 53 M CB -0.195 32.423 32.600 0.029 0.000 1.336 53 M HN 0.313 nan 8.290 nan 0.000 0.404 54 I N 0.527 121.112 120.570 0.025 0.000 2.252 54 I HA -0.216 3.955 4.170 0.000 0.000 0.245 54 I C 2.690 178.814 176.117 0.011 0.000 1.102 54 I CA 1.188 62.504 61.300 0.027 0.000 1.385 54 I CB -0.637 37.374 38.000 0.019 0.000 1.064 54 I HN 0.446 nan 8.210 nan 0.000 0.414 55 A N 0.338 123.157 122.820 -0.001 0.000 2.019 55 A HA -0.188 4.132 4.320 0.000 0.000 0.219 55 A C 2.065 179.651 177.584 0.004 0.000 1.164 55 A CA 1.412 53.447 52.037 -0.004 0.000 0.644 55 A CB -0.483 18.511 19.000 -0.011 0.000 0.805 55 A HN 0.473 nan 8.150 nan 0.000 0.449 56 E N 0.050 120.256 120.200 0.009 0.000 2.435 56 E HA -0.031 4.319 4.350 0.000 0.000 0.195 56 E C 1.084 177.695 176.600 0.018 0.000 1.029 56 E CA 0.828 57.236 56.400 0.012 0.000 0.865 56 E CB 0.016 29.724 29.700 0.012 0.000 0.833 56 E HN 0.714 nan 8.360 nan 0.000 0.510 57 S N -0.514 115.200 115.700 0.023 0.000 2.749 57 S HA 0.314 4.784 4.470 0.000 0.000 0.246 57 S C -0.026 174.595 174.600 0.034 0.000 1.023 57 S CA -0.558 57.660 58.200 0.029 0.000 1.012 57 S CB 0.903 64.123 63.200 0.032 0.000 0.942 57 S HN -0.069 nan 8.310 nan 0.000 0.531 58 V N 1.939 121.871 119.914 0.029 0.000 2.932 58 V HA 0.347 4.467 4.120 0.000 0.000 0.307 58 V C 0.590 176.699 176.094 0.024 0.000 1.147 58 V CA -0.753 61.567 62.300 0.033 0.000 0.951 58 V CB 2.428 34.269 31.823 0.029 0.000 1.031 58 V HN 0.485 nan 8.190 nan 0.000 0.426 59 E N 4.612 124.835 120.200 0.038 0.000 2.170 59 E HA 0.006 4.356 4.350 0.000 0.000 0.191 59 E C 0.985 177.567 176.600 -0.030 0.000 0.981 59 E CA 0.382 56.802 56.400 0.033 0.000 0.830 59 E CB 0.253 30.010 29.700 0.094 0.000 0.775 59 E HN 0.738 nan 8.360 nan 0.000 0.470 60 I N 0.345 120.871 120.570 -0.073 0.000 3.045 60 I HA 0.166 4.336 4.170 0.000 0.000 0.288 60 I C -2.279 173.767 176.117 -0.118 0.000 1.238 60 I CA -2.113 59.071 61.300 -0.195 0.000 1.396 60 I CB -0.246 37.631 38.000 -0.206 0.000 1.355 60 I HN -0.226 nan 8.210 nan 0.000 0.601 61 P HA 0.137 nan 4.420 nan 0.000 0.267 61 P C -0.866 176.460 177.300 0.043 0.000 1.205 61 P CA -0.069 63.033 63.100 0.003 0.000 0.765 61 P CB 0.807 32.531 31.700 0.039 0.000 0.828 62 V N 5.488 125.463 119.914 0.101 0.000 2.357 62 V HA 0.349 4.469 4.120 0.000 0.000 0.284 62 V C -0.233 175.988 176.094 0.211 0.000 1.018 62 V CA -0.316 62.031 62.300 0.077 0.000 0.841 62 V CB 0.302 32.119 31.823 -0.011 0.000 0.991 62 V HN 0.352 nan 8.190 nan 0.000 0.437 63 F N 2.843 122.706 119.950 -0.144 0.000 2.425 63 F HA 0.777 5.304 4.527 0.000 0.000 0.331 63 F C 0.727 176.460 175.800 -0.112 0.000 1.085 63 F CA -0.851 57.082 58.000 -0.111 0.000 1.028 63 F CB 1.650 40.587 39.000 -0.105 0.000 1.177 63 F HN 0.538 nan 8.300 nan 0.000 0.487 64 A N 2.196 125.033 122.820 0.028 0.000 2.287 64 A HA 0.323 4.643 4.320 0.000 0.000 0.273 64 A C 0.746 178.361 177.584 0.052 0.000 1.091 64 A CA -0.262 51.777 52.037 0.004 0.000 0.817 64 A CB 0.495 19.472 19.000 -0.037 0.000 1.069 64 A HN 0.887 nan 8.150 nan 0.000 0.492 65 Q N -1.151 118.677 119.800 0.047 0.000 2.408 65 Q HA 0.118 4.458 4.340 0.000 0.000 0.205 65 Q C -0.405 175.681 176.000 0.144 0.000 0.919 65 Q CA 0.843 56.685 55.803 0.066 0.000 0.932 65 Q CB 0.195 28.948 28.738 0.024 0.000 1.058 65 Q HN 0.820 nan 8.270 nan 0.000 0.517 66 H N -1.056 118.016 119.070 0.004 0.000 3.020 66 H HA 0.382 4.939 4.556 0.000 0.000 0.303 66 H C -1.829 173.495 175.328 -0.006 0.000 1.332 66 H CA -0.904 55.148 56.048 0.006 0.000 1.282 66 H CB 0.788 30.550 29.762 0.001 0.000 1.928 66 H HN 0.077 nan 8.280 nan 0.000 0.519 67 I N 0.276 120.326 120.570 -0.866 0.000 2.894 67 I HA 0.579 4.749 4.170 0.000 0.000 0.302 67 I C -1.307 174.408 176.117 -0.670 0.000 1.188 67 I CA -0.986 59.994 61.300 -0.532 0.000 1.014 67 I CB 2.664 40.513 38.000 -0.252 0.000 1.242 67 I HN 0.398 nan 8.210 nan 0.000 0.430 68 D N 4.407 124.663 120.400 -0.240 0.000 2.277 68 D HA 0.359 4.999 4.640 0.000 0.000 0.250 68 D C -2.347 173.909 176.300 -0.072 0.000 1.032 68 D CA -1.392 52.571 54.000 -0.062 0.000 0.947 68 D CB 1.781 42.658 40.800 0.130 0.000 1.159 68 D HN 0.403 nan 8.370 nan 0.000 0.460 69 P HA 0.161 nan 4.420 nan 0.000 0.237 69 P C -0.352 176.886 177.300 -0.104 0.000 1.723 69 P CA 0.079 63.139 63.100 -0.065 0.000 0.882 69 P CB -0.450 31.226 31.700 -0.041 0.000 1.810 70 I N -3.728 116.765 120.570 -0.128 0.000 2.822 70 I HA 0.591 4.761 4.170 0.000 0.000 0.312 70 I C -0.090 175.975 176.117 -0.086 0.000 1.011 70 I CA -1.285 59.884 61.300 -0.219 0.000 1.105 70 I CB 1.967 39.707 38.000 -0.432 0.000 1.291 70 I HN -0.333 nan 8.210 nan 0.000 0.474 71 K N 2.495 122.877 120.400 -0.029 0.000 2.185 71 K HA 0.544 4.864 4.320 0.000 0.000 0.240 71 K C -2.584 174.087 176.600 0.120 0.000 0.983 71 K CA -1.779 54.532 56.287 0.041 0.000 0.873 71 K CB 1.192 33.718 32.500 0.044 0.000 1.118 71 K HN 0.381 nan 8.250 nan 0.000 0.441 72 P HA 0.082 nan 4.420 nan 0.000 0.265 72 P C -0.017 177.310 177.300 0.045 0.000 1.193 72 P CA 0.530 63.667 63.100 0.063 0.000 0.765 72 P CB 0.524 32.238 31.700 0.024 0.000 0.823 73 G N 1.112 109.901 108.800 -0.019 0.000 2.513 73 G HA2 0.073 4.033 3.960 0.000 0.000 0.182 73 G HA3 0.073 4.033 3.960 0.000 0.000 0.182 73 G C -1.129 173.555 174.900 -0.360 0.000 1.190 73 G CA -0.505 44.491 45.100 -0.173 0.000 0.987 73 G HN 0.260 nan 8.290 nan 0.000 0.479 74 S N 1.806 117.138 115.700 -0.614 0.000 2.955 74 S HA 0.531 5.001 4.470 0.000 0.000 0.294 74 S C -0.819 173.302 174.600 -0.800 0.000 1.198 74 S CA -0.381 57.503 58.200 -0.527 0.000 1.008 74 S CB -0.236 62.778 63.200 -0.310 0.000 1.279 74 S HN 0.501 nan 8.310 nan 0.000 0.508 75 H N 1.022 120.025 119.070 -0.111 0.000 2.514 75 H HA 0.174 4.730 4.556 0.000 0.000 0.226 75 H C -0.244 175.057 175.328 -0.044 0.000 1.421 75 H CA -0.620 55.280 56.048 -0.246 0.000 1.394 75 H CB -0.300 29.246 29.762 -0.360 0.000 1.701 75 H HN 0.287 nan 8.280 nan 0.000 0.515 76 T N 0.712 115.318 114.554 0.086 0.000 2.866 76 T HA 0.169 4.519 4.350 0.000 0.000 0.293 76 T C 1.444 176.314 174.700 0.282 0.000 1.005 76 T CA 1.596 63.780 62.100 0.139 0.000 1.162 76 T CB 0.390 69.307 68.868 0.083 0.000 0.968 76 T HN 0.886 nan 8.240 nan 0.000 0.530 77 G N 2.458 111.373 108.800 0.193 0.000 2.184 77 G HA2 -0.224 3.736 3.960 0.000 0.000 0.264 77 G HA3 -0.224 3.736 3.960 0.000 0.000 0.264 77 G C 0.107 175.080 174.900 0.122 0.000 0.975 77 G CA 0.105 45.286 45.100 0.135 0.000 0.642 77 G HN 0.873 nan 8.290 nan 0.000 0.536 78 H N -0.762 118.352 119.070 0.073 0.000 2.488 78 H HA 0.467 5.023 4.556 0.000 0.000 0.347 78 H C -0.101 175.267 175.328 0.066 0.000 1.174 78 H CA -0.402 55.692 56.048 0.077 0.000 1.307 78 H CB 1.920 31.731 29.762 0.082 0.000 1.517 78 H HN 0.041 nan 8.280 nan 0.000 0.554 79 V N 3.748 123.766 119.914 0.173 0.000 2.353 79 V HA -0.017 4.103 4.120 0.000 0.000 0.264 79 V C 0.149 176.276 176.094 0.055 0.000 1.049 79 V CA -0.404 61.952 62.300 0.093 0.000 0.896 79 V CB 0.374 32.240 31.823 0.072 0.000 1.025 79 V HN 0.342 nan 8.190 nan 0.000 0.475 80 L N 9.578 130.833 121.223 0.054 0.000 2.361 80 L HA 0.343 4.683 4.340 0.000 0.000 0.278 80 L C -1.436 175.431 176.870 -0.005 0.000 1.113 80 L CA -1.051 53.808 54.840 0.031 0.000 0.849 80 L CB 1.127 43.213 42.059 0.045 0.000 1.155 80 L HN 0.304 nan 8.230 nan 0.000 0.452 81 P HA -0.203 nan 4.420 nan 0.000 0.215 81 P C 0.883 178.159 177.300 -0.041 0.000 1.157 81 P CA 1.631 64.702 63.100 -0.049 0.000 0.874 81 P CB 0.108 31.775 31.700 -0.057 0.000 0.790 82 E N -0.276 119.909 120.200 -0.026 0.000 2.204 82 E HA -0.128 4.222 4.350 0.000 0.000 0.194 82 E C 1.975 178.563 176.600 -0.020 0.000 0.989 82 E CA 1.422 57.808 56.400 -0.024 0.000 0.824 82 E CB -1.203 28.488 29.700 -0.015 0.000 0.756 82 E HN 0.192 nan 8.360 nan 0.000 0.477 83 A N 1.850 124.663 122.820 -0.011 0.000 1.873 83 A HA -0.079 4.241 4.320 0.000 0.000 0.215 83 A C 2.625 180.200 177.584 -0.016 0.000 1.186 83 A CA 1.417 53.450 52.037 -0.007 0.000 0.616 83 A CB -0.751 18.252 19.000 0.006 0.000 0.823 83 A HN 0.141 nan 8.150 nan 0.000 0.442 84 V N 0.280 120.179 119.914 -0.025 0.000 2.407 84 V HA -0.232 3.888 4.120 0.000 0.000 0.248 84 V C 2.564 178.629 176.094 -0.050 0.000 1.055 84 V CA 2.415 64.692 62.300 -0.039 0.000 1.049 84 V CB -0.620 31.169 31.823 -0.056 0.000 0.662 84 V HN 0.618 nan 8.190 nan 0.000 0.455 85 K N 1.025 121.395 120.400 -0.051 0.000 2.025 85 K HA -0.193 4.127 4.320 0.000 0.000 0.207 85 K C 2.160 178.737 176.600 -0.039 0.000 1.049 85 K CA 1.924 58.178 56.287 -0.054 0.000 0.933 85 K CB -0.441 32.028 32.500 -0.052 0.000 0.714 85 K HN 0.515 nan 8.250 nan 0.000 0.438 86 E N -0.662 119.521 120.200 -0.028 0.000 2.204 86 E HA -0.128 4.222 4.350 0.000 0.000 0.195 86 E C 1.290 177.879 176.600 -0.017 0.000 0.990 86 E CA 0.868 57.257 56.400 -0.019 0.000 0.821 86 E CB -0.127 29.565 29.700 -0.013 0.000 0.750 86 E HN 0.405 nan 8.360 nan 0.000 0.477 87 A N -0.057 122.752 122.820 -0.020 0.000 2.209 87 A HA 0.140 4.460 4.320 0.000 0.000 0.212 87 A C 1.761 179.333 177.584 -0.019 0.000 1.158 87 A CA 1.117 53.145 52.037 -0.016 0.000 0.742 87 A CB -0.354 18.637 19.000 -0.015 0.000 0.790 87 A HN 0.489 nan 8.150 nan 0.000 0.472 88 G N -2.488 106.296 108.800 -0.027 0.000 2.184 88 G HA2 0.145 4.105 3.960 0.000 0.000 0.206 88 G HA3 0.145 4.105 3.960 0.000 0.000 0.206 88 G C 0.450 175.326 174.900 -0.040 0.000 0.995 88 G CA 0.161 45.244 45.100 -0.028 0.000 0.651 88 G HN 1.522 nan 8.290 nan 0.000 0.511 89 A N 0.079 122.864 122.820 -0.058 0.000 2.425 89 A HA 0.669 4.989 4.320 0.000 0.000 0.242 89 A C 1.581 179.088 177.584 -0.128 0.000 1.077 89 A CA 0.891 52.875 52.037 -0.088 0.000 0.781 89 A CB 0.814 19.747 19.000 -0.112 0.000 1.020 89 A HN 1.617 nan 8.150 nan 0.000 0.494 90 V N -0.600 119.207 119.914 -0.179 0.000 3.477 90 V HA 0.638 4.758 4.120 0.000 0.000 0.297 90 V C 0.579 176.381 176.094 -0.487 0.000 1.433 90 V CA 0.629 62.805 62.300 -0.207 0.000 1.052 90 V CB -0.664 31.121 31.823 -0.065 0.000 0.895 90 V HN 1.581 nan 8.190 nan 0.000 0.438 91 G N -0.989 107.273 108.800 -0.898 0.000 2.488 91 G HA2 0.561 4.521 3.960 0.000 0.000 0.301 91 G HA3 0.561 4.521 3.960 0.000 0.000 0.301 91 G C -1.314 172.932 174.900 -1.089 0.000 1.339 91 G CA 0.193 44.393 45.100 -1.500 0.000 0.803 91 G HN 0.398 nan 8.290 nan 0.000 0.482 92 T N -0.732 113.420 114.554 -0.669 0.000 2.942 92 T HA 0.570 4.920 4.350 0.000 0.000 0.327 92 T C -1.016 173.763 174.700 0.133 0.000 1.360 92 T CA -0.508 61.511 62.100 -0.135 0.000 1.055 92 T CB 1.198 69.984 68.868 -0.137 0.000 1.261 92 T HN 0.536 nan 8.240 nan 0.000 0.485 93 L N 3.794 125.128 121.223 0.184 0.000 2.399 93 L HA 0.725 5.065 4.340 0.000 0.000 0.266 93 L C -0.469 176.483 176.870 0.136 0.000 1.114 93 L CA -0.801 54.153 54.840 0.190 0.000 0.804 93 L CB 1.024 43.185 42.059 0.170 0.000 1.146 93 L HN 0.488 nan 8.230 nan 0.000 0.451 94 L N 1.756 123.067 121.223 0.146 0.000 2.465 94 L HA 0.314 4.654 4.340 0.000 0.000 0.257 94 L C -0.108 176.852 176.870 0.150 0.000 0.988 94 L CA -0.775 54.147 54.840 0.138 0.000 0.827 94 L CB 1.902 44.005 42.059 0.073 0.000 1.397 94 L HN 0.695 nan 8.230 nan 0.000 0.410 95 N N 1.115 119.912 118.700 0.162 0.000 2.727 95 N HA -0.266 4.474 4.740 0.000 0.000 0.249 95 N C -0.314 175.259 175.510 0.105 0.000 1.048 95 N CA 0.873 53.992 53.050 0.115 0.000 0.714 95 N CB -1.241 37.289 38.487 0.072 0.000 0.959 95 N HN 0.747 nan 8.380 nan 0.000 0.544 96 H N -0.745 118.361 119.070 0.060 0.000 2.707 96 H HA 0.305 4.861 4.556 0.000 0.000 0.359 96 H C 1.457 176.799 175.328 0.023 0.000 1.113 96 H CA 0.966 57.040 56.048 0.043 0.000 1.422 96 H CB 0.843 30.631 29.762 0.045 0.000 1.443 96 H HN 0.196 nan 8.280 nan 0.000 0.591 97 S N 2.036 117.452 115.700 -0.474 0.000 2.392 97 S HA -0.237 4.234 4.470 0.000 0.000 0.232 97 S C 1.371 175.989 174.600 0.030 0.000 1.041 97 S CA 2.072 60.153 58.200 -0.198 0.000 1.026 97 S CB -0.205 62.836 63.200 -0.267 0.000 0.845 97 S HN 0.807 nan 8.310 nan 0.000 0.465 98 E N 0.048 120.423 120.200 0.291 0.000 2.502 98 E HA 0.143 4.493 4.350 0.000 0.000 0.194 98 E C 0.163 176.816 176.600 0.089 0.000 1.062 98 E CA 0.036 56.550 56.400 0.189 0.000 0.867 98 E CB 0.187 30.001 29.700 0.191 0.000 0.888 98 E HN 0.308 nan 8.360 nan 0.000 0.510 99 N N 0.523 119.281 118.700 0.095 0.000 2.639 99 N HA 0.083 4.823 4.740 0.000 0.000 0.265 99 N C -1.368 174.151 175.510 0.015 0.000 1.689 99 N CA -0.223 52.825 53.050 -0.003 0.000 0.813 99 N CB 0.355 38.805 38.487 -0.061 0.000 1.353 99 N HN -0.117 nan 8.380 nan 0.000 0.510 100 R N 0.500 121.010 120.500 0.017 0.000 2.623 100 R HA 0.273 4.613 4.340 0.000 0.000 0.271 100 R C 0.230 176.544 176.300 0.023 0.000 1.043 100 R CA 0.475 56.588 56.100 0.022 0.000 1.083 100 R CB 0.684 30.988 30.300 0.008 0.000 0.974 100 R HN 0.272 nan 8.270 nan 0.000 0.436 101 M N 2.095 121.721 119.600 0.044 0.000 2.705 101 M HA 0.395 4.875 4.480 0.000 0.000 0.311 101 M C 0.014 176.335 176.300 0.035 0.000 1.214 101 M CA -0.937 54.395 55.300 0.053 0.000 0.920 101 M CB 1.548 34.201 32.600 0.089 0.000 1.687 101 M HN 0.370 nan 8.290 nan 0.000 0.481 102 I N 1.803 122.393 120.570 0.034 0.000 2.416 102 I HA -0.056 4.115 4.170 0.000 0.000 0.288 102 I C 1.112 177.242 176.117 0.023 0.000 1.051 102 I CA -0.334 60.980 61.300 0.023 0.000 1.375 102 I CB 1.228 39.242 38.000 0.022 0.000 1.407 102 I HN 0.651 nan 8.210 nan 0.000 0.516 103 L N 7.481 128.714 121.223 0.017 0.000 2.058 103 L HA -0.329 4.011 4.340 0.000 0.000 0.226 103 L C 2.406 179.283 176.870 0.012 0.000 1.089 103 L CA 2.712 57.560 54.840 0.014 0.000 0.799 103 L CB -0.845 41.220 42.059 0.009 0.000 0.900 103 L HN 0.783 nan 8.230 nan 0.000 0.442 104 A N -1.253 121.574 122.820 0.010 0.000 1.908 104 A HA -0.243 4.078 4.320 0.000 0.000 0.218 104 A C 2.009 179.597 177.584 0.007 0.000 1.181 104 A CA 1.961 54.002 52.037 0.006 0.000 0.627 104 A CB -0.868 18.135 19.000 0.005 0.000 0.818 104 A HN 0.621 nan 8.150 nan 0.000 0.445 105 D N -0.257 120.152 120.400 0.014 0.000 2.144 105 D HA -0.114 4.526 4.640 0.000 0.000 0.199 105 D C 1.936 178.245 176.300 0.015 0.000 0.984 105 D CA 0.750 54.760 54.000 0.018 0.000 0.834 105 D CB -0.346 40.477 40.800 0.039 0.000 0.955 105 D HN 0.413 nan 8.370 nan 0.000 0.465 106 L N 0.984 122.221 121.223 0.022 0.000 1.994 106 L HA -0.235 4.105 4.340 0.000 0.000 0.208 106 L C 2.381 179.254 176.870 0.005 0.000 1.071 106 L CA 1.876 56.729 54.840 0.020 0.000 0.745 106 L CB -0.220 41.855 42.059 0.027 0.000 0.892 106 L HN 0.007 nan 8.230 nan 0.000 0.431 107 E N 0.138 120.340 120.200 0.002 0.000 2.274 107 E HA -0.131 4.219 4.350 0.000 0.000 0.194 107 E C 1.749 178.342 176.600 -0.012 0.000 0.996 107 E CA 1.269 57.666 56.400 -0.005 0.000 0.840 107 E CB -0.277 29.421 29.700 -0.004 0.000 0.772 107 E HN 0.412 nan 8.360 nan 0.000 0.491 108 A N 1.147 123.960 122.820 -0.013 0.000 1.929 108 A HA 0.208 4.528 4.320 0.000 0.000 0.216 108 A C 2.484 180.049 177.584 -0.031 0.000 1.176 108 A CA 1.543 53.568 52.037 -0.021 0.000 0.628 108 A CB -0.880 18.108 19.000 -0.021 0.000 0.816 108 A HN 0.434 nan 8.150 nan 0.000 0.444 109 A N 0.049 122.849 122.820 -0.033 0.000 1.930 109 A HA -0.031 4.289 4.320 0.000 0.000 0.217 109 A C 2.086 179.638 177.584 -0.053 0.000 1.175 109 A CA 1.396 53.400 52.037 -0.055 0.000 0.627 109 A CB -0.561 18.399 19.000 -0.067 0.000 0.815 109 A HN 0.490 nan 8.150 nan 0.000 0.443 110 I N -0.912 119.637 120.570 -0.035 0.000 2.179 110 I HA -0.242 3.928 4.170 0.000 0.000 0.242 110 I C 2.686 178.781 176.117 -0.036 0.000 1.088 110 I CA 1.003 62.284 61.300 -0.031 0.000 1.357 110 I CB -0.345 37.645 38.000 -0.017 0.000 1.051 110 I HN 0.201 nan 8.210 nan 0.000 0.409 111 R N 0.625 121.106 120.500 -0.032 0.000 2.083 111 R HA -0.167 4.173 4.340 0.000 0.000 0.237 111 R C 2.294 178.571 176.300 -0.037 0.000 1.137 111 R CA 1.240 57.321 56.100 -0.031 0.000 0.951 111 R CB -1.001 29.284 30.300 -0.026 0.000 0.851 111 R HN 0.201 nan 8.270 nan 0.000 0.434 112 R N 0.934 121.409 120.500 -0.042 0.000 2.091 112 R HA -0.045 4.295 4.340 0.000 0.000 0.238 112 R C 2.053 178.320 176.300 -0.055 0.000 1.136 112 R CA 1.835 57.907 56.100 -0.047 0.000 0.959 112 R CB -0.806 29.461 30.300 -0.055 0.000 0.856 112 R HN 0.305 nan 8.270 nan 0.000 0.437 113 A N 0.135 122.917 122.820 -0.063 0.000 1.969 113 A HA -0.133 4.187 4.320 0.000 0.000 0.218 113 A C 1.892 179.436 177.584 -0.066 0.000 1.169 113 A CA 1.537 53.529 52.037 -0.075 0.000 0.635 113 A CB -0.349 18.600 19.000 -0.085 0.000 0.810 113 A HN 0.483 nan 8.150 nan 0.000 0.445 114 E N -0.012 120.156 120.200 -0.053 0.000 2.046 114 E HA -0.175 4.175 4.350 0.000 0.000 0.190 114 E C 1.918 178.493 176.600 -0.041 0.000 0.982 114 E CA 1.236 57.608 56.400 -0.046 0.000 0.800 114 E CB -0.225 29.452 29.700 -0.038 0.000 0.756 114 E HN 0.736 nan 8.360 nan 0.000 0.449 115 E N 0.571 120.748 120.200 -0.038 0.000 2.118 115 E HA -0.167 4.183 4.350 0.000 0.000 0.195 115 E C 1.993 178.572 176.600 -0.035 0.000 0.992 115 E CA 1.097 57.478 56.400 -0.032 0.000 0.804 115 E CB 0.009 29.691 29.700 -0.029 0.000 0.741 115 E HN 0.069 nan 8.360 nan 0.000 0.458 116 V N -0.100 119.788 119.914 -0.043 0.000 3.406 116 V HA 0.062 4.182 4.120 0.000 0.000 0.263 116 V C 1.212 177.274 176.094 -0.053 0.000 1.172 116 V CA 0.953 63.225 62.300 -0.046 0.000 1.140 116 V CB 0.084 31.876 31.823 -0.052 0.000 0.784 116 V HN 0.538 nan 8.190 nan 0.000 0.467 117 G N 0.794 109.561 108.800 -0.055 0.000 2.171 117 G HA2 -0.217 3.743 3.960 0.000 0.000 0.238 117 G HA3 -0.217 3.743 3.960 0.000 0.000 0.238 117 G C -0.196 174.653 174.900 -0.085 0.000 1.039 117 G CA 0.054 45.119 45.100 -0.059 0.000 0.759 117 G HN 0.423 nan 8.290 nan 0.000 0.501 118 L N 0.090 121.248 121.223 -0.107 0.000 2.307 118 L HA 0.592 4.932 4.340 0.000 0.000 0.284 118 L C 1.209 177.978 176.870 -0.168 0.000 1.023 118 L CA -0.987 53.750 54.840 -0.172 0.000 0.810 118 L CB 1.478 43.423 42.059 -0.190 0.000 1.231 118 L HN 0.187 nan 8.230 nan 0.000 0.423 119 M N 2.079 121.546 119.600 -0.222 0.000 2.245 119 M HA 0.177 4.657 4.480 0.000 0.000 0.330 119 M C 0.122 176.370 176.300 -0.087 0.000 1.098 119 M CA 0.206 55.450 55.300 -0.093 0.000 1.172 119 M CB 0.907 33.542 32.600 0.058 0.000 1.467 119 M HN 0.579 nan 8.290 nan 0.000 0.454 120 T N 0.893 115.490 114.554 0.072 0.000 2.807 120 T HA 0.638 4.988 4.350 0.000 0.000 0.279 120 T C -0.614 174.257 174.700 0.285 0.000 0.993 120 T CA -0.913 61.252 62.100 0.109 0.000 0.970 120 T CB 1.414 70.305 68.868 0.039 0.000 0.950 120 T HN 0.773 nan 8.240 nan 0.000 0.441 121 M N 4.123 123.908 119.600 0.307 0.000 1.999 121 M HA 0.450 4.930 4.480 0.000 0.000 0.299 121 M C -1.666 174.752 176.300 0.196 0.000 0.900 121 M CA -0.695 54.798 55.300 0.321 0.000 0.904 121 M CB 0.689 33.473 32.600 0.306 0.000 1.477 121 M HN 0.540 nan 8.290 nan 0.000 0.403 122 V N 3.768 123.774 119.914 0.153 0.000 2.432 122 V HA 0.294 4.414 4.120 0.000 0.000 0.275 122 V C 0.086 176.234 176.094 0.090 0.000 1.043 122 V CA -0.674 61.690 62.300 0.107 0.000 0.925 122 V CB 0.929 32.797 31.823 0.075 0.000 0.985 122 V HN 0.878 nan 8.190 nan 0.000 0.466 123 C N 4.351 123.698 119.300 0.078 0.000 2.466 123 C HA 0.707 5.167 4.460 0.000 0.000 0.379 123 C C 0.803 175.799 174.990 0.011 0.000 1.251 123 C CA -0.420 58.620 59.018 0.036 0.000 2.263 123 C CB 0.527 28.271 27.740 0.006 0.000 2.511 123 C HN 1.030 nan 8.230 nan 0.000 0.573 124 S N 1.451 117.147 115.700 -0.008 0.000 2.595 124 S HA 0.455 4.926 4.470 0.000 0.000 0.281 124 S C 0.087 174.669 174.600 -0.029 0.000 1.117 124 S CA -0.686 57.508 58.200 -0.010 0.000 0.873 124 S CB 1.320 64.522 63.200 0.004 0.000 1.108 124 S HN 0.841 nan 8.310 nan 0.000 0.477 125 N N 0.628 119.311 118.700 -0.027 0.000 2.282 125 N HA 0.070 4.810 4.740 0.000 0.000 0.185 125 N C -0.055 175.444 175.510 -0.020 0.000 1.099 125 N CA -0.090 52.941 53.050 -0.033 0.000 0.878 125 N CB -0.261 38.206 38.487 -0.034 0.000 0.993 125 N HN 0.925 nan 8.380 nan 0.000 0.481 126 N N -1.112 117.581 118.700 -0.012 0.000 3.116 126 N HA 0.219 4.960 4.740 0.000 0.000 0.244 126 N C -2.866 172.642 175.510 -0.002 0.000 1.485 126 N CA -1.144 51.902 53.050 -0.007 0.000 0.884 126 N CB 1.496 39.979 38.487 -0.006 0.000 1.415 126 N HN -0.420 nan 8.380 nan 0.000 0.524 127 P HA -0.188 nan 4.420 nan 0.000 0.214 127 P C 1.385 178.686 177.300 0.002 0.000 1.163 127 P CA 2.668 65.769 63.100 0.002 0.000 0.889 127 P CB -0.105 31.596 31.700 0.002 0.000 0.790 128 A N -0.686 122.135 122.820 0.001 0.000 1.892 128 A HA -0.207 4.113 4.320 0.000 0.000 0.218 128 A C 2.384 179.969 177.584 0.002 0.000 1.188 128 A CA 2.253 54.291 52.037 0.001 0.000 0.631 128 A CB -1.811 17.189 19.000 0.000 0.000 0.822 128 A HN 0.051 nan 8.150 nan 0.000 0.447 129 V N -0.024 119.890 119.914 0.001 0.000 2.407 129 V HA -0.221 3.899 4.120 0.000 0.000 0.248 129 V C 2.765 178.862 176.094 0.005 0.000 1.055 129 V CA 2.251 64.552 62.300 0.002 0.000 1.049 129 V CB -0.772 31.050 31.823 -0.001 0.000 0.662 129 V HN 0.577 nan 8.190 nan 0.000 0.455 130 S N 0.272 115.975 115.700 0.005 0.000 2.383 130 S HA -0.191 4.279 4.470 0.000 0.000 0.229 130 S C 2.208 176.814 174.600 0.009 0.000 1.030 130 S CA 1.442 59.648 58.200 0.009 0.000 1.002 130 S CB -0.448 62.758 63.200 0.010 0.000 0.829 130 S HN 0.672 nan 8.310 nan 0.000 0.467 131 A N 1.569 124.393 122.820 0.006 0.000 1.898 131 A HA 0.169 4.489 4.320 0.000 0.000 0.216 131 A C 2.375 179.961 177.584 0.003 0.000 1.181 131 A CA 1.605 53.644 52.037 0.004 0.000 0.620 131 A CB -1.109 17.893 19.000 0.003 0.000 0.819 131 A HN 0.508 nan 8.150 nan 0.000 0.442 132 A N -0.541 122.281 122.820 0.004 0.000 1.902 132 A HA -0.032 4.288 4.320 0.000 0.000 0.217 132 A C 2.232 179.819 177.584 0.005 0.000 1.181 132 A CA 1.838 53.877 52.037 0.004 0.000 0.623 132 A CB -0.994 18.009 19.000 0.004 0.000 0.818 132 A HN 0.390 nan 8.150 nan 0.000 0.443 133 V N -0.151 119.768 119.914 0.008 0.000 2.343 133 V HA -0.263 3.857 4.120 0.000 0.000 0.247 133 V C 3.055 179.154 176.094 0.008 0.000 1.051 133 V CA 1.929 64.236 62.300 0.012 0.000 1.036 133 V CB -1.164 30.671 31.823 0.020 0.000 0.654 133 V HN 0.631 nan 8.190 nan 0.000 0.451 134 A N 0.010 122.834 122.820 0.006 0.000 1.940 134 A HA -0.142 4.178 4.320 0.000 0.000 0.219 134 A C 2.353 179.933 177.584 -0.006 0.000 1.176 134 A CA 1.990 54.026 52.037 -0.001 0.000 0.631 134 A CB -0.726 18.274 19.000 -0.000 0.000 0.814 134 A HN 0.608 nan 8.150 nan 0.000 0.446 135 A N -0.639 122.179 122.820 -0.004 0.000 2.172 135 A HA 0.127 4.447 4.320 0.000 0.000 0.216 135 A C 1.830 179.410 177.584 -0.007 0.000 1.154 135 A CA 1.060 53.093 52.037 -0.006 0.000 0.701 135 A CB -0.476 18.522 19.000 -0.003 0.000 0.789 135 A HN 0.485 nan 8.150 nan 0.000 0.465 136 L N -1.466 119.754 121.223 -0.005 0.000 2.591 136 L HA 0.057 4.397 4.340 0.000 0.000 0.228 136 L C 0.698 177.560 176.870 -0.013 0.000 1.133 136 L CA 0.279 55.115 54.840 -0.007 0.000 0.880 136 L CB -0.535 41.523 42.059 -0.001 0.000 1.033 136 L HN 0.514 nan 8.230 nan 0.000 0.450 137 N N 0.058 118.748 118.700 -0.017 0.000 2.727 137 N HA -0.110 4.630 4.740 0.000 0.000 0.251 137 N C -2.479 173.009 175.510 -0.037 0.000 1.040 137 N CA 0.048 53.081 53.050 -0.028 0.000 0.712 137 N CB -0.579 37.891 38.487 -0.028 0.000 0.912 137 N HN 0.181 nan 8.380 nan 0.000 0.545 138 P HA 0.279 nan 4.420 nan 0.000 0.282 138 P C 0.436 177.681 177.300 -0.092 0.000 1.287 138 P CA -0.511 62.570 63.100 -0.031 0.000 0.792 138 P CB 0.650 32.357 31.700 0.011 0.000 1.163 139 D N -1.280 119.044 120.400 -0.126 0.000 2.120 139 D HA -0.032 4.608 4.640 0.000 0.000 0.202 139 D C 0.092 176.012 176.300 -0.634 0.000 0.972 139 D CA 1.893 55.652 54.000 -0.402 0.000 0.837 139 D CB -0.063 40.495 40.800 -0.403 0.000 0.989 139 D HN 0.402 nan 8.370 nan 0.000 0.469 140 Y N -0.920 119.410 120.300 0.050 0.000 2.545 140 Y HA 0.461 5.011 4.550 0.000 0.000 0.348 140 Y C -0.357 175.566 175.900 0.039 0.000 1.002 140 Y CA -1.142 56.983 58.100 0.043 0.000 1.039 140 Y CB 2.358 40.848 38.460 0.050 0.000 1.271 140 Y HN -0.359 nan 8.280 nan 0.000 0.467 141 V N 2.056 122.081 119.914 0.185 0.000 2.487 141 V HA 0.897 5.017 4.120 0.000 0.000 0.298 141 V C -1.073 175.081 176.094 0.099 0.000 1.028 141 V CA -0.587 61.780 62.300 0.111 0.000 0.860 141 V CB 1.114 32.975 31.823 0.063 0.000 0.991 141 V HN 0.910 nan 8.190 nan 0.000 0.427 142 A N 6.724 129.589 122.820 0.076 0.000 2.267 142 A HA 0.728 5.049 4.320 0.000 0.000 0.315 142 A C -0.558 177.039 177.584 0.022 0.000 1.297 142 A CA -0.508 51.557 52.037 0.047 0.000 0.865 142 A CB 1.010 20.037 19.000 0.044 0.000 1.165 142 A HN 1.094 nan 8.150 nan 0.000 0.513 143 V N 2.778 122.702 119.914 0.016 0.000 2.455 143 V HA 0.307 4.428 4.120 0.000 0.000 0.273 143 V C 0.108 176.196 176.094 -0.009 0.000 1.045 143 V CA 0.061 62.362 62.300 0.002 0.000 0.976 143 V CB 0.263 32.090 31.823 0.006 0.000 0.993 143 V HN 0.868 nan 8.190 nan 0.000 0.475 144 E N 5.681 125.865 120.200 -0.027 0.000 2.343 144 E HA 0.303 4.653 4.350 0.000 0.000 0.260 144 E C -2.855 173.720 176.600 -0.041 0.000 0.908 144 E CA -1.880 54.499 56.400 -0.035 0.000 0.814 144 E CB 2.417 32.081 29.700 -0.060 0.000 1.302 144 E HN 0.453 nan 8.360 nan 0.000 0.408 145 P HA 0.030 nan 4.420 nan 0.000 0.266 145 P C -2.092 175.194 177.300 -0.023 0.000 1.215 145 P CA -0.971 62.117 63.100 -0.020 0.000 0.763 145 P CB 0.493 32.187 31.700 -0.009 0.000 0.806 146 P HA -0.189 nan 4.420 nan 0.000 0.218 146 P C 0.779 178.074 177.300 -0.007 0.000 1.148 146 P CA 1.408 64.492 63.100 -0.028 0.000 0.822 146 P CB -0.056 31.626 31.700 -0.031 0.000 0.784 147 E N -0.862 119.335 120.200 -0.004 0.000 2.472 147 E HA -0.064 4.286 4.350 0.000 0.000 0.200 147 E C 1.481 178.085 176.600 0.007 0.000 1.046 147 E CA 0.772 57.174 56.400 0.002 0.000 0.871 147 E CB -0.805 28.895 29.700 0.001 0.000 0.806 147 E HN 0.313 nan 8.360 nan 0.000 0.533 148 L N -0.096 121.132 121.223 0.008 0.000 2.701 148 L HA 0.153 4.493 4.340 0.000 0.000 0.238 148 L C 1.362 178.246 176.870 0.024 0.000 1.106 148 L CA -0.250 54.599 54.840 0.013 0.000 0.898 148 L CB -0.018 42.046 42.059 0.009 0.000 1.188 148 L HN 0.083 nan 8.230 nan 0.000 0.508 149 I N 1.489 122.075 120.570 0.026 0.000 2.354 149 I HA -0.299 3.871 4.170 0.000 0.000 0.258 149 I C 1.737 177.900 176.117 0.077 0.000 1.111 149 I CA 2.168 63.499 61.300 0.051 0.000 1.390 149 I CB -1.133 36.900 38.000 0.055 0.000 1.072 149 I HN 0.412 nan 8.210 nan 0.000 0.441 150 G N -1.235 107.603 108.800 0.064 0.000 3.873 150 G HA2 -0.008 3.953 3.960 0.000 0.000 0.232 150 G HA3 -0.008 3.953 3.960 0.000 0.000 0.232 150 G C 1.167 176.098 174.900 0.051 0.000 1.097 150 G CA 0.611 45.757 45.100 0.076 0.000 0.889 150 G HN 0.352 nan 8.290 nan 0.000 0.532 151 T N -1.807 112.768 114.554 0.036 0.000 3.025 151 T HA 0.255 4.605 4.350 0.000 0.000 0.270 151 T C 2.127 176.839 174.700 0.020 0.000 1.126 151 T CA 1.182 63.297 62.100 0.025 0.000 1.105 151 T CB -0.244 68.636 68.868 0.019 0.000 0.884 151 T HN 1.426 nan 8.240 nan 0.000 0.522 152 G N 1.271 110.083 108.800 0.020 0.000 2.162 152 G HA2 -0.224 3.736 3.960 0.000 0.000 0.260 152 G HA3 -0.224 3.736 3.960 0.000 0.000 0.260 152 G C 0.035 174.940 174.900 0.009 0.000 0.976 152 G CA 0.133 45.240 45.100 0.012 0.000 0.655 152 G HN 0.689 nan 8.290 nan 0.000 0.533 153 I N 1.853 122.429 120.570 0.011 0.000 2.297 153 I HA 0.267 4.437 4.170 0.000 0.000 0.291 153 I C -2.014 174.108 176.117 0.008 0.000 1.033 153 I CA -2.317 58.989 61.300 0.008 0.000 1.253 153 I CB 1.356 39.361 38.000 0.008 0.000 1.396 153 I HN -0.161 nan 8.210 nan 0.000 0.476 154 P HA -0.087 nan 4.420 nan 0.000 0.264 154 P C 1.095 178.398 177.300 0.005 0.000 1.183 154 P CA -0.002 63.101 63.100 0.006 0.000 0.763 154 P CB 0.636 32.339 31.700 0.004 0.000 0.807 155 V N 1.210 121.127 119.914 0.005 0.000 2.719 155 V HA -0.159 3.961 4.120 0.000 0.000 0.252 155 V C 1.721 177.817 176.094 0.004 0.000 1.065 155 V CA 1.902 64.204 62.300 0.004 0.000 1.086 155 V CB -1.616 30.209 31.823 0.003 0.000 0.700 155 V HN 0.534 nan 8.190 nan 0.000 0.467 156 S N 0.076 115.778 115.700 0.004 0.000 2.428 156 S HA -0.064 4.406 4.470 0.000 0.000 0.230 156 S C 1.878 176.481 174.600 0.004 0.000 1.014 156 S CA 1.102 59.304 58.200 0.004 0.000 0.957 156 S CB -0.331 62.872 63.200 0.004 0.000 0.784 156 S HN 0.683 nan 8.310 nan 0.000 0.499 157 K N 1.612 122.014 120.400 0.004 0.000 2.020 157 K HA 0.306 4.627 4.320 0.000 0.000 0.206 157 K C 0.875 177.477 176.600 0.004 0.000 1.038 157 K CA 0.933 57.223 56.287 0.004 0.000 0.947 157 K CB -0.181 32.322 32.500 0.004 0.000 0.744 157 K HN 0.402 nan 8.250 nan 0.000 0.442 158 A N 1.331 124.154 122.820 0.004 0.000 2.301 158 A HA 0.328 4.648 4.320 0.000 0.000 0.312 158 A C -0.662 176.923 177.584 0.003 0.000 1.182 158 A CA -0.284 51.755 52.037 0.003 0.000 0.826 158 A CB 0.409 19.412 19.000 0.004 0.000 1.134 158 A HN 0.380 nan 8.150 nan 0.000 0.501 159 K N 0.471 120.873 120.400 0.003 0.000 3.161 159 K HA -0.122 4.198 4.320 0.000 0.000 0.270 159 K C -2.149 174.453 176.600 0.002 0.000 1.115 159 K CA 0.733 57.021 56.287 0.002 0.000 0.789 159 K CB -1.568 30.933 32.500 0.001 0.000 1.256 159 K HN 0.517 nan 8.250 nan 0.000 0.492 160 P HA -0.162 nan 4.420 nan 0.000 0.222 160 P C 0.731 178.033 177.300 0.004 0.000 1.147 160 P CA 1.104 64.206 63.100 0.004 0.000 0.790 160 P CB 0.216 31.918 31.700 0.004 0.000 0.780 161 E N -0.733 119.469 120.200 0.003 0.000 2.160 161 E HA -0.127 4.223 4.350 0.000 0.000 0.195 161 E C 1.874 178.476 176.600 0.003 0.000 0.991 161 E CA 0.906 57.308 56.400 0.003 0.000 0.810 161 E CB -1.144 28.557 29.700 0.002 0.000 0.742 161 E HN 0.060 nan 8.360 nan 0.000 0.466 162 V N 0.749 120.664 119.914 0.002 0.000 2.594 162 V HA -0.230 3.891 4.120 0.000 0.000 0.253 162 V C 1.966 178.062 176.094 0.004 0.000 1.069 162 V CA 1.437 63.738 62.300 0.002 0.000 1.082 162 V CB -0.395 31.428 31.823 0.000 0.000 0.680 162 V HN 0.286 nan 8.190 nan 0.000 0.469 163 I N -0.731 119.841 120.570 0.005 0.000 2.339 163 I HA -0.126 4.044 4.170 0.000 0.000 0.245 163 I C 2.517 178.639 176.117 0.008 0.000 1.096 163 I CA 1.323 62.627 61.300 0.007 0.000 1.408 163 I CB -0.559 37.446 38.000 0.007 0.000 1.092 163 I HN 0.221 nan 8.210 nan 0.000 0.423 164 T N 1.063 115.621 114.554 0.007 0.000 2.708 164 T HA -0.117 4.233 4.350 0.000 0.000 0.266 164 T C 1.713 176.417 174.700 0.006 0.000 1.037 164 T CA 1.380 63.484 62.100 0.007 0.000 1.146 164 T CB -0.280 68.591 68.868 0.006 0.000 0.865 164 T HN 0.269 nan 8.240 nan 0.000 0.435 165 N N 0.744 119.447 118.700 0.005 0.000 2.244 165 N HA -0.057 4.683 4.740 0.000 0.000 0.183 165 N C 2.003 177.516 175.510 0.006 0.000 1.016 165 N CA 1.163 54.216 53.050 0.005 0.000 0.866 165 N CB -0.555 37.935 38.487 0.004 0.000 0.980 165 N HN 0.366 nan 8.380 nan 0.000 0.430 166 T N 1.247 115.805 114.554 0.007 0.000 2.701 166 T HA -0.030 4.320 4.350 0.000 0.000 0.263 166 T C 2.255 176.962 174.700 0.011 0.000 1.040 166 T CA 0.849 62.955 62.100 0.009 0.000 1.147 166 T CB -0.348 68.527 68.868 0.011 0.000 0.865 166 T HN -0.054 nan 8.240 nan 0.000 0.426 167 V N 1.828 121.750 119.914 0.012 0.000 2.324 167 V HA -0.246 3.874 4.120 0.000 0.000 0.250 167 V C 2.451 178.550 176.094 0.010 0.000 1.060 167 V CA 1.834 64.142 62.300 0.013 0.000 1.042 167 V CB -0.708 31.123 31.823 0.013 0.000 0.650 167 V HN 0.565 nan 8.190 nan 0.000 0.450 168 E N -0.044 120.161 120.200 0.008 0.000 2.015 168 E HA -0.155 4.195 4.350 0.000 0.000 0.191 168 E C 2.309 178.912 176.600 0.005 0.000 0.991 168 E CA 1.258 57.661 56.400 0.006 0.000 0.802 168 E CB -0.263 29.440 29.700 0.005 0.000 0.759 168 E HN 0.454 nan 8.360 nan 0.000 0.447 169 L N 0.928 122.153 121.223 0.005 0.000 2.012 169 L HA -0.217 4.123 4.340 0.000 0.000 0.210 169 L C 2.564 179.436 176.870 0.004 0.000 1.073 169 L CA 0.917 55.759 54.840 0.004 0.000 0.748 169 L CB -0.458 41.603 42.059 0.004 0.000 0.891 169 L HN 0.076 nan 8.230 nan 0.000 0.431 170 V N -0.027 119.890 119.914 0.006 0.000 2.261 170 V HA -0.342 3.778 4.120 0.000 0.000 0.246 170 V C 2.531 178.626 176.094 0.002 0.000 1.047 170 V CA 2.097 64.400 62.300 0.005 0.000 1.015 170 V CB -0.577 31.253 31.823 0.010 0.000 0.642 170 V HN 0.453 nan 8.190 nan 0.000 0.446 171 K N 0.251 120.653 120.400 0.003 0.000 2.103 171 K HA -0.271 4.049 4.320 0.000 0.000 0.207 171 K C 2.282 178.882 176.600 -0.001 0.000 1.048 171 K CA 1.982 58.270 56.287 0.001 0.000 0.930 171 K CB -0.164 32.338 32.500 0.004 0.000 0.716 171 K HN 0.412 nan 8.250 nan 0.000 0.444 172 K N 0.082 120.482 120.400 0.000 0.000 2.103 172 K HA -0.070 4.250 4.320 0.000 0.000 0.204 172 K C 1.784 178.382 176.600 -0.002 0.000 1.052 172 K CA 1.048 57.334 56.287 -0.001 0.000 0.945 172 K CB 0.232 32.732 32.500 0.000 0.000 0.722 172 K HN 0.010 nan 8.250 nan 0.000 0.443 173 V N 0.965 120.878 119.914 -0.002 0.000 2.346 173 V HA -0.062 4.058 4.120 0.000 0.000 0.244 173 V C 0.755 176.845 176.094 -0.006 0.000 1.037 173 V CA 0.980 63.278 62.300 -0.004 0.000 1.029 173 V CB -0.227 31.594 31.823 -0.002 0.000 0.663 173 V HN 0.386 nan 8.190 nan 0.000 0.454 174 N N -0.780 117.915 118.700 -0.008 0.000 2.664 174 N HA 0.244 4.984 4.740 0.000 0.000 0.268 174 N C -2.496 173.005 175.510 -0.015 0.000 1.222 174 N CA -1.246 51.796 53.050 -0.013 0.000 0.805 174 N CB 2.044 40.520 38.487 -0.017 0.000 1.399 174 N HN -0.053 nan 8.380 nan 0.000 0.547 175 P HA -0.063 nan 4.420 nan 0.000 0.221 175 P C 0.518 177.806 177.300 -0.021 0.000 1.145 175 P CA 1.189 64.281 63.100 -0.013 0.000 0.795 175 P CB 0.505 32.199 31.700 -0.010 0.000 0.775 176 E N -1.047 119.135 120.200 -0.031 0.000 2.299 176 E HA 0.015 4.365 4.350 0.000 0.000 0.193 176 E C 0.316 176.872 176.600 -0.074 0.000 0.998 176 E CA 0.180 56.551 56.400 -0.048 0.000 0.851 176 E CB 0.049 29.719 29.700 -0.050 0.000 0.795 176 E HN 0.081 nan 8.360 nan 0.000 0.492 177 V N 2.911 122.787 119.914 -0.063 0.000 2.614 177 V HA 0.034 4.154 4.120 0.000 0.000 0.291 177 V C 0.372 176.435 176.094 -0.050 0.000 1.049 177 V CA 0.019 62.272 62.300 -0.079 0.000 1.038 177 V CB 0.958 32.755 31.823 -0.043 0.000 0.980 177 V HN 0.036 nan 8.190 nan 0.000 0.481 178 K N 3.287 123.650 120.400 -0.062 0.000 2.123 178 K HA 0.644 4.964 4.320 0.000 0.000 0.259 178 K C -0.813 175.862 176.600 0.125 0.000 0.960 178 K CA -0.630 55.686 56.287 0.047 0.000 0.872 178 K CB 2.215 34.782 32.500 0.111 0.000 1.079 178 K HN 0.388 nan 8.250 nan 0.000 0.440 179 V N 3.791 123.769 119.914 0.106 0.000 2.483 179 V HA 0.498 4.619 4.120 0.000 0.000 0.295 179 V C 0.069 176.212 176.094 0.081 0.000 1.035 179 V CA -0.835 61.519 62.300 0.089 0.000 0.896 179 V CB 1.366 33.219 31.823 0.050 0.000 0.986 179 V HN 0.505 nan 8.190 nan 0.000 0.447 180 L N 3.870 125.131 121.223 0.064 0.000 2.309 180 L HA 0.820 5.160 4.340 0.000 0.000 0.261 180 L C -0.457 176.423 176.870 0.016 0.000 1.021 180 L CA -0.608 54.246 54.840 0.022 0.000 0.823 180 L CB 2.347 44.396 42.059 -0.016 0.000 1.366 180 L HN 0.857 nan 8.230 nan 0.000 0.423 181 C N -0.950 118.352 119.300 0.003 0.000 2.802 181 C HA 1.029 5.489 4.460 0.000 0.000 0.307 181 C C 0.065 175.055 174.990 0.001 0.000 1.222 181 C CA -0.431 58.590 59.018 0.004 0.000 1.580 181 C CB 0.948 28.692 27.740 0.005 0.000 2.119 181 C HN 0.947 nan 8.230 nan 0.000 0.479 182 G N -0.057 108.746 108.800 0.005 0.000 2.725 182 G HA2 0.987 4.947 3.960 0.000 0.000 0.288 182 G HA3 0.987 4.947 3.960 0.000 0.000 0.288 182 G C -0.519 174.389 174.900 0.014 0.000 1.399 182 G CA -0.135 44.972 45.100 0.013 0.000 0.859 182 G HN 2.700 nan 8.290 nan 0.000 0.479 183 A N -1.774 121.061 122.820 0.026 0.000 2.433 183 A HA 0.481 4.801 4.320 0.000 0.000 0.685 183 A C 1.405 179.002 177.584 0.020 0.000 0.144 183 A CA 1.093 53.147 52.037 0.028 0.000 0.043 183 A CB -1.245 17.764 19.000 0.016 0.000 3.967 183 A HN 2.960 nan 8.150 nan 0.000 0.547 184 G N 0.586 109.399 108.800 0.023 0.000 2.205 184 G HA2 -0.125 3.835 3.960 0.000 0.000 0.261 184 G HA3 -0.125 3.835 3.960 0.000 0.000 0.261 184 G C 0.264 175.168 174.900 0.007 0.000 0.980 184 G CA 0.293 45.402 45.100 0.014 0.000 0.632 184 G HN 1.926 nan 8.290 nan 0.000 0.533 185 I N 2.449 123.023 120.570 0.006 0.000 2.581 185 I HA 0.297 4.467 4.170 0.000 0.000 0.285 185 I C 1.455 177.569 176.117 -0.005 0.000 1.129 185 I CA 1.445 62.745 61.300 0.000 0.000 1.397 185 I CB 0.647 38.645 38.000 -0.003 0.000 1.399 185 I HN 0.450 nan 8.210 nan 0.000 0.537 186 S N 2.414 118.110 115.700 -0.005 0.000 2.612 186 S HA 0.140 4.610 4.470 0.000 0.000 0.278 186 S C 0.665 175.264 174.600 -0.003 0.000 1.082 186 S CA -0.313 57.882 58.200 -0.009 0.000 1.185 186 S CB 0.553 63.746 63.200 -0.011 0.000 1.077 186 S HN 0.511 nan 8.310 nan 0.000 0.585 187 T N 1.606 116.161 114.554 0.001 0.000 2.929 187 T HA 0.594 4.944 4.350 0.000 0.000 0.284 187 T C 1.379 176.084 174.700 0.009 0.000 1.014 187 T CA -0.049 62.055 62.100 0.007 0.000 1.051 187 T CB 1.447 70.319 68.868 0.007 0.000 1.028 187 T HN 0.285 nan 8.240 nan 0.000 0.485 188 G N 0.734 109.544 108.800 0.016 0.000 2.448 188 G HA2 -0.161 3.799 3.960 0.000 0.000 0.219 188 G HA3 -0.161 3.799 3.960 0.000 0.000 0.219 188 G C 1.338 176.246 174.900 0.014 0.000 1.127 188 G CA 0.629 45.740 45.100 0.018 0.000 0.766 188 G HN 0.693 nan 8.290 nan 0.000 0.552 189 E N 1.173 121.380 120.200 0.012 0.000 2.106 189 E HA -0.094 4.256 4.350 0.000 0.000 0.192 189 E C 1.945 178.550 176.600 0.007 0.000 0.984 189 E CA 1.292 57.698 56.400 0.010 0.000 0.806 189 E CB -0.155 29.550 29.700 0.009 0.000 0.750 189 E HN 0.326 nan 8.360 nan 0.000 0.458 190 D N -0.384 120.020 120.400 0.006 0.000 2.144 190 D HA -0.128 4.512 4.640 0.000 0.000 0.199 190 D C 1.981 178.282 176.300 0.002 0.000 0.984 190 D CA 1.120 55.122 54.000 0.004 0.000 0.834 190 D CB -0.174 40.627 40.800 0.002 0.000 0.955 190 D HN 0.142 nan 8.370 nan 0.000 0.465 191 V N 1.176 121.091 119.914 0.001 0.000 2.427 191 V HA -0.212 3.908 4.120 0.000 0.000 0.248 191 V C 2.475 178.570 176.094 0.002 0.000 1.051 191 V CA 1.415 63.714 62.300 -0.002 0.000 1.048 191 V CB -0.407 31.414 31.823 -0.003 0.000 0.666 191 V HN 0.166 nan 8.190 nan 0.000 0.456 192 K N 0.265 120.669 120.400 0.006 0.000 2.025 192 K HA -0.185 4.135 4.320 0.000 0.000 0.207 192 K C 2.253 178.857 176.600 0.007 0.000 1.049 192 K CA 1.432 57.723 56.287 0.008 0.000 0.933 192 K CB -0.080 32.426 32.500 0.010 0.000 0.714 192 K HN 0.391 nan 8.250 nan 0.000 0.438 193 K N 0.306 120.709 120.400 0.006 0.000 2.002 193 K HA -0.134 4.186 4.320 0.000 0.000 0.209 193 K C 2.251 178.854 176.600 0.006 0.000 1.048 193 K CA 1.312 57.602 56.287 0.006 0.000 0.930 193 K CB -0.295 32.208 32.500 0.005 0.000 0.714 193 K HN 0.200 nan 8.250 nan 0.000 0.438 194 A N 1.838 124.661 122.820 0.004 0.000 1.896 194 A HA -0.241 4.079 4.320 0.000 0.000 0.220 194 A C 2.183 179.771 177.584 0.006 0.000 1.206 194 A CA 1.883 53.922 52.037 0.004 0.000 0.647 194 A CB -0.908 18.092 19.000 0.000 0.000 0.828 194 A HN 0.251 nan 8.150 nan 0.000 0.455 195 I N -0.643 119.931 120.570 0.006 0.000 2.286 195 I HA -0.257 3.913 4.170 0.000 0.000 0.248 195 I C 2.479 178.602 176.117 0.010 0.000 1.115 195 I CA 1.635 62.940 61.300 0.008 0.000 1.392 195 I CB -0.572 37.433 38.000 0.008 0.000 1.065 195 I HN 0.455 nan 8.210 nan 0.000 0.418 196 E N 0.989 121.194 120.200 0.009 0.000 2.110 196 E HA -0.195 4.155 4.350 0.000 0.000 0.193 196 E C 2.084 178.690 176.600 0.009 0.000 0.988 196 E CA 1.097 57.502 56.400 0.009 0.000 0.804 196 E CB -0.183 29.522 29.700 0.008 0.000 0.745 196 E HN 0.495 nan 8.360 nan 0.000 0.458 197 L N -0.242 120.986 121.223 0.009 0.000 2.633 197 L HA 0.002 4.343 4.340 0.000 0.000 0.235 197 L C 1.422 178.299 176.870 0.011 0.000 1.163 197 L CA 0.617 55.462 54.840 0.009 0.000 0.859 197 L CB -0.231 41.833 42.059 0.008 0.000 0.973 197 L HN 0.376 nan 8.230 nan 0.000 0.451 198 G N -1.194 107.614 108.800 0.012 0.000 2.184 198 G HA2 -0.214 3.746 3.960 0.000 0.000 0.206 198 G HA3 -0.214 3.746 3.960 0.000 0.000 0.206 198 G C 0.338 175.250 174.900 0.020 0.000 0.995 198 G CA 0.008 45.117 45.100 0.015 0.000 0.651 198 G HN 0.230 nan 8.290 nan 0.000 0.511 199 T N -0.040 114.525 114.554 0.018 0.000 2.828 199 T HA 0.434 4.784 4.350 0.000 0.000 0.290 199 T C 1.274 175.990 174.700 0.026 0.000 1.019 199 T CA 0.465 62.578 62.100 0.023 0.000 1.031 199 T CB 2.093 70.970 68.868 0.015 0.000 1.001 199 T HN 0.272 nan 8.240 nan 0.000 0.531 200 V N 0.923 120.858 119.914 0.035 0.000 3.578 200 V HA 0.475 4.595 4.120 0.000 0.000 0.290 200 V C 0.885 176.982 176.094 0.005 0.000 1.376 200 V CA 0.984 63.308 62.300 0.039 0.000 1.083 200 V CB -0.206 31.671 31.823 0.090 0.000 0.911 200 V HN 1.144 nan 8.190 nan 0.000 0.433 201 G N -0.837 107.956 108.800 -0.013 0.000 2.345 201 G HA2 0.387 4.347 3.960 0.000 0.000 0.285 201 G HA3 0.387 4.347 3.960 0.000 0.000 0.285 201 G C -1.902 172.969 174.900 -0.049 0.000 1.297 201 G CA -0.069 45.002 45.100 -0.047 0.000 0.875 201 G HN -0.063 nan 8.290 nan 0.000 0.506 202 V N -0.063 119.809 119.914 -0.070 0.000 2.925 202 V HA 0.755 4.876 4.120 0.000 0.000 0.311 202 V C -1.116 174.934 176.094 -0.073 0.000 1.104 202 V CA -0.748 61.519 62.300 -0.055 0.000 0.954 202 V CB 1.931 33.732 31.823 -0.037 0.000 1.022 202 V HN 1.038 nan 8.190 nan 0.000 0.427 203 L N 6.037 127.233 121.223 -0.044 0.000 2.325 203 L HA 0.884 5.224 4.340 0.000 0.000 0.281 203 L C -0.948 175.925 176.870 0.006 0.000 1.004 203 L CA -0.029 54.791 54.840 -0.033 0.000 0.823 203 L CB 1.132 43.187 42.059 -0.006 0.000 1.236 203 L HN 0.629 nan 8.230 nan 0.000 0.415 204 L N 3.629 124.857 121.223 0.008 0.000 2.397 204 L HA 1.113 5.453 4.340 0.000 0.000 0.251 204 L C -0.285 176.613 176.870 0.047 0.000 1.064 204 L CA 0.180 55.037 54.840 0.028 0.000 0.859 204 L CB 1.180 43.239 42.059 0.001 0.000 1.468 204 L HN 0.490 nan 8.230 nan 0.000 0.411 205 A N -0.024 122.823 122.820 0.045 0.000 1.714 205 A HA 0.321 4.641 4.320 0.000 0.000 0.158 205 A C 1.608 179.131 177.584 -0.102 0.000 1.763 205 A CA 0.771 52.834 52.037 0.044 0.000 1.419 205 A CB -0.884 18.221 19.000 0.174 0.000 1.113 205 A HN 1.057 nan 8.150 nan 0.000 0.895 206 S N 0.725 116.347 115.700 -0.131 0.000 2.392 206 S HA -0.099 4.371 4.470 0.000 0.000 0.232 206 S C 1.989 176.474 174.600 -0.190 0.000 1.041 206 S CA 1.896 59.929 58.200 -0.277 0.000 1.026 206 S CB -1.354 61.768 63.200 -0.131 0.000 0.845 206 S HN 1.286 nan 8.310 nan 0.000 0.465 207 G N 0.984 109.723 108.800 -0.101 0.000 2.469 207 G HA2 -0.141 3.819 3.960 0.000 0.000 0.220 207 G HA3 -0.141 3.819 3.960 0.000 0.000 0.220 207 G C 1.341 176.184 174.900 -0.094 0.000 1.136 207 G CA 1.300 46.354 45.100 -0.077 0.000 0.759 207 G HN 0.540 nan 8.290 nan 0.000 0.562 208 V N -0.753 119.089 119.914 -0.120 0.000 2.581 208 V HA -0.001 4.119 4.120 0.000 0.000 0.240 208 V C 2.845 178.818 176.094 -0.202 0.000 1.054 208 V CA 1.716 63.938 62.300 -0.130 0.000 1.076 208 V CB -0.433 31.325 31.823 -0.108 0.000 0.748 208 V HN 0.325 nan 8.190 nan 0.000 0.474 209 T N 0.074 114.455 114.554 -0.288 0.000 2.737 209 T HA -0.193 4.157 4.350 0.000 0.000 0.269 209 T C 1.630 176.103 174.700 -0.378 0.000 1.040 209 T CA 1.472 63.319 62.100 -0.422 0.000 1.142 209 T CB -0.138 68.317 68.868 -0.688 0.000 0.861 209 T HN 0.344 nan 8.240 nan 0.000 0.456 210 K N 0.398 120.605 120.400 -0.321 0.000 2.358 210 K HA 0.372 4.693 4.320 0.000 0.000 0.197 210 K C 0.627 177.150 176.600 -0.130 0.000 1.025 210 K CA -0.109 56.048 56.287 -0.215 0.000 1.104 210 K CB 0.509 32.895 32.500 -0.190 0.000 0.855 210 K HN 0.245 nan 8.250 nan 0.000 0.531 211 A N 2.084 124.830 122.820 -0.123 0.000 2.488 211 A HA 0.041 4.361 4.320 0.000 0.000 0.249 211 A C 1.027 178.575 177.584 -0.060 0.000 1.083 211 A CA 0.031 52.023 52.037 -0.075 0.000 0.768 211 A CB 0.307 19.269 19.000 -0.062 0.000 1.017 211 A HN 0.152 nan 8.150 nan 0.000 0.496 212 K N 0.647 121.024 120.400 -0.039 0.000 2.103 212 K HA -0.160 4.160 4.320 0.000 0.000 0.207 212 K C -0.046 176.542 176.600 -0.020 0.000 1.048 212 K CA 1.801 58.072 56.287 -0.028 0.000 0.930 212 K CB 0.088 32.578 32.500 -0.017 0.000 0.716 212 K HN 0.794 nan 8.250 nan 0.000 0.444 213 D N -0.662 119.732 120.400 -0.010 0.000 2.404 213 D HA 0.167 4.807 4.640 0.000 0.000 0.267 213 D C -2.217 174.095 176.300 0.020 0.000 1.194 213 D CA -2.517 51.490 54.000 0.011 0.000 0.910 213 D CB 1.378 42.194 40.800 0.028 0.000 1.090 213 D HN -0.235 nan 8.370 nan 0.000 0.511 214 P HA -0.210 nan 4.420 nan 0.000 0.216 214 P C 1.195 178.504 177.300 0.014 0.000 1.157 214 P CA 1.105 64.187 63.100 -0.030 0.000 0.880 214 P CB 0.371 32.030 31.700 -0.069 0.000 0.791 215 E N -0.068 120.183 120.200 0.084 0.000 2.038 215 E HA -0.280 4.070 4.350 0.000 0.000 0.195 215 E C 2.117 178.983 176.600 0.444 0.000 1.000 215 E CA 1.459 57.981 56.400 0.204 0.000 0.803 215 E CB -0.282 29.656 29.700 0.396 0.000 0.750 215 E HN 0.091 nan 8.360 nan 0.000 0.448 216 K N 0.077 120.703 120.400 0.377 0.000 2.063 216 K HA -0.192 4.128 4.320 0.000 0.000 0.208 216 K C 2.008 178.746 176.600 0.230 0.000 1.048 216 K CA 1.357 57.843 56.287 0.332 0.000 0.928 216 K CB -0.211 32.371 32.500 0.137 0.000 0.713 216 K HN 0.156 nan 8.250 nan 0.000 0.442 217 A N 1.245 124.131 122.820 0.110 0.000 1.902 217 A HA -0.113 4.207 4.320 0.000 0.000 0.217 217 A C 2.090 179.684 177.584 0.017 0.000 1.181 217 A CA 1.503 53.566 52.037 0.043 0.000 0.623 217 A CB -0.515 18.480 19.000 -0.007 0.000 0.818 217 A HN 0.368 nan 8.150 nan 0.000 0.443 218 I N -2.314 118.229 120.570 -0.045 0.000 2.252 218 I HA -0.287 3.883 4.170 0.000 0.000 0.245 218 I C 2.417 178.440 176.117 -0.156 0.000 1.102 218 I CA 1.254 62.456 61.300 -0.165 0.000 1.385 218 I CB -0.403 37.403 38.000 -0.322 0.000 1.064 218 I HN 0.538 nan 8.210 nan 0.000 0.414 219 W N 1.026 122.326 121.300 0.000 0.000 2.363 219 W HA -0.222 4.438 4.660 0.000 0.000 0.296 219 W C 2.424 178.941 176.519 -0.002 0.000 1.212 219 W CA 1.134 58.479 57.345 0.001 0.000 1.260 219 W CB -0.547 28.912 29.460 -0.002 0.000 1.131 219 W HN 0.178 nan 8.180 nan 0.000 0.530 220 D N 0.640 121.164 120.400 0.208 0.000 2.092 220 D HA -0.179 4.461 4.640 0.000 0.000 0.193 220 D C 2.048 178.389 176.300 0.069 0.000 0.994 220 D CA 1.507 55.576 54.000 0.115 0.000 0.828 220 D CB -0.291 40.555 40.800 0.077 0.000 0.963 220 D HN 0.139 nan 8.370 nan 0.000 0.450 221 L N 0.310 121.555 121.223 0.036 0.000 2.012 221 L HA -0.196 4.144 4.340 0.000 0.000 0.210 221 L C 2.781 179.657 176.870 0.011 0.000 1.073 221 L CA 0.796 55.641 54.840 0.007 0.000 0.748 221 L CB -0.428 41.617 42.059 -0.024 0.000 0.891 221 L HN -0.024 nan 8.230 nan 0.000 0.431 222 V N -0.349 119.573 119.914 0.013 0.000 2.626 222 V HA -0.229 3.891 4.120 0.000 0.000 0.252 222 V C 2.625 178.756 176.094 0.062 0.000 1.067 222 V CA 1.723 64.037 62.300 0.024 0.000 1.081 222 V CB -0.601 31.227 31.823 0.008 0.000 0.686 222 V HN 0.648 nan 8.190 nan 0.000 0.468 223 S N 1.222 116.975 115.700 0.088 0.000 2.469 223 S HA -0.069 4.401 4.470 0.000 0.000 0.238 223 S C 1.765 176.394 174.600 0.049 0.000 0.998 223 S CA 1.165 59.413 58.200 0.080 0.000 0.957 223 S CB -0.532 62.717 63.200 0.083 0.000 0.764 223 S HN 0.575 nan 8.310 nan 0.000 0.514 224 G N 0.545 109.367 108.800 0.037 0.000 3.210 224 G HA2 0.467 4.427 3.960 0.000 0.000 0.220 224 G HA3 0.467 4.427 3.960 0.000 0.000 0.220 224 G C 0.244 175.157 174.900 0.020 0.000 1.200 224 G CA -0.215 44.899 45.100 0.024 0.000 0.834 224 G HN 0.532 nan 8.290 nan 0.000 0.524 225 I N 0.000 120.586 120.570 0.026 0.000 2.984 225 I HA 0.000 4.170 4.170 0.000 0.000 0.288 225 I CA 0.000 61.314 61.300 0.023 0.000 1.566 225 I CB 0.000 38.011 38.000 0.019 0.000 1.214 225 I HN 0.000 nan 8.210 nan 0.000 0.494