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 1fj8_1_B DATA FIRST_RESID 2 DATA SEQUENCE KRAVITGLGI VSSIGNNQQE VLASLREGRS GITFSQELKD SGMRSHVWGN DATA SEQUENCE VKLDTTGLID RKVVRFMSDA SIYAFLSMEQ AIADAGLSPE AYQNNPRVGL DATA SEQUENCE IAGSGGGSPR FQVFGADAMR GPRGLKAVGP YVVTKAMASG VSACLATPFK DATA SEQUENCE IHGVNYSISS ACATSAHCIG NAVEQIQLGK QDIVFAGGGE ELCWEMACEF DATA SEQUENCE DAMGALSTKY NDTPEKASRT YDAHRDGFVI AGGGGMVVVE ELEHALARGA DATA SEQUENCE HIYAEIVGYG ATSDGADMVA PSGEGAVRCM KMAMHGVDTP IDYLNSHGTS DATA SEQUENCE TPVGDVKELA AIREVFGDKS PAISATKAMT GHSLGAAGVQ EAIYSLLMLE DATA SEQUENCE HGFIAPSINI EELDEQAAGL NIVTETTDRE LTTVMSNSFG FGGTNATLVM DATA SEQUENCE RKL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.603 176.600 0.004 0.000 0.988 2 K CA 0.000 56.290 56.287 0.006 0.000 0.838 2 K CB 0.000 32.505 32.500 0.009 0.000 1.064 3 R N 0.827 121.327 120.500 0.000 0.000 2.368 3 R HA 0.597 4.966 4.340 0.047 0.000 0.302 3 R C -0.655 175.637 176.300 -0.013 0.000 1.002 3 R CA -0.216 55.883 56.100 -0.002 0.000 0.929 3 R CB 1.769 32.068 30.300 -0.002 0.000 1.073 3 R HN 0.093 nan 8.270 nan 0.000 0.464 4 A N 2.782 125.591 122.820 -0.019 0.000 2.331 4 A HA 0.613 4.961 4.320 0.047 0.000 0.320 4 A C -0.447 177.113 177.584 -0.040 0.000 1.138 4 A CA -0.677 51.337 52.037 -0.038 0.000 0.790 4 A CB 1.140 20.110 19.000 -0.050 0.000 1.206 4 A HN 0.526 nan 8.150 nan 0.000 0.470 5 V N 0.145 120.031 119.914 -0.047 0.000 3.074 5 V HA 0.729 4.877 4.120 0.047 0.000 0.314 5 V C -0.643 175.421 176.094 -0.050 0.000 1.117 5 V CA -1.111 61.164 62.300 -0.042 0.000 1.014 5 V CB 1.748 33.548 31.823 -0.039 0.000 1.057 5 V HN 0.615 nan 8.190 nan 0.000 0.438 6 I N 3.013 123.568 120.570 -0.025 0.000 2.315 6 I HA 0.437 4.635 4.170 0.047 0.000 0.291 6 I C 1.091 177.258 176.117 0.084 0.000 1.006 6 I CA 0.170 61.465 61.300 -0.009 0.000 1.265 6 I CB 1.163 39.148 38.000 -0.024 0.000 1.387 6 I HN 1.040 nan 8.210 nan 0.000 0.475 7 T N 1.124 115.717 114.554 0.065 0.000 3.132 7 T HA 0.535 4.914 4.350 0.047 0.000 0.274 7 T C 0.468 175.299 174.700 0.220 0.000 1.011 7 T CA -0.373 61.795 62.100 0.114 0.000 0.899 7 T CB 0.383 69.265 68.868 0.022 0.000 1.089 7 T HN 0.815 nan 8.240 nan 0.000 0.543 8 G N 1.406 110.326 108.800 0.200 0.000 2.556 8 G HA2 0.520 4.508 3.960 0.047 0.000 0.294 8 G HA3 0.520 4.508 3.960 0.047 0.000 0.294 8 G C -2.132 172.742 174.900 -0.043 0.000 1.516 8 G CA -0.958 44.242 45.100 0.167 0.000 0.824 8 G HN 0.638 nan 8.290 nan 0.000 0.535 9 L N -1.041 120.132 121.223 -0.082 0.000 2.465 9 L HA 1.045 5.414 4.340 0.047 0.000 0.257 9 L C 0.059 176.877 176.870 -0.086 0.000 0.988 9 L CA -0.889 53.857 54.840 -0.157 0.000 0.827 9 L CB 1.829 43.696 42.059 -0.319 0.000 1.397 9 L HN 1.191 nan 8.230 nan 0.000 0.410 10 G N 0.939 109.686 108.800 -0.089 0.000 2.620 10 G HA2 0.825 4.813 3.960 0.047 0.000 0.301 10 G HA3 0.825 4.813 3.960 0.047 0.000 0.301 10 G C -1.893 172.970 174.900 -0.061 0.000 1.347 10 G CA -0.767 44.297 45.100 -0.061 0.000 0.971 10 G HN 0.982 nan 8.290 nan 0.000 0.488 11 I N 0.697 121.246 120.570 -0.035 0.000 2.753 11 I HA 0.493 4.692 4.170 0.047 0.000 0.291 11 I C -1.580 174.523 176.117 -0.023 0.000 1.425 11 I CA -0.821 60.457 61.300 -0.036 0.000 1.039 11 I CB 2.228 40.209 38.000 -0.033 0.000 1.349 11 I HN 0.340 nan 8.210 nan 0.000 0.430 12 V N 6.748 126.632 119.914 -0.050 0.000 2.357 12 V HA 0.573 4.721 4.120 0.047 0.000 0.281 12 V C -0.189 175.806 176.094 -0.165 0.000 1.015 12 V CA -0.157 62.088 62.300 -0.093 0.000 0.827 12 V CB 1.293 33.056 31.823 -0.100 0.000 1.018 12 V HN 0.812 nan 8.190 nan 0.000 0.432 13 S N 2.489 118.125 115.700 -0.108 0.000 2.732 13 S HA 0.454 4.953 4.470 0.047 0.000 0.293 13 S C 1.192 175.737 174.600 -0.091 0.000 1.159 13 S CA 0.122 58.264 58.200 -0.096 0.000 0.847 13 S CB 1.789 65.012 63.200 0.038 0.000 1.169 13 S HN 0.840 nan 8.310 nan 0.000 0.501 14 S N 0.361 116.018 115.700 -0.072 0.000 2.442 14 S HA -0.072 4.426 4.470 0.047 0.000 0.236 14 S C 1.437 176.016 174.600 -0.035 0.000 1.007 14 S CA 1.075 59.240 58.200 -0.059 0.000 0.965 14 S CB -1.148 62.029 63.200 -0.038 0.000 0.773 14 S HN 1.021 nan 8.310 nan 0.000 0.504 15 I N -2.493 118.058 120.570 -0.031 0.000 3.974 15 I HA 0.675 4.873 4.170 0.047 0.000 0.334 15 I C 0.560 176.657 176.117 -0.032 0.000 1.437 15 I CA -0.419 60.855 61.300 -0.044 0.000 1.113 15 I CB 0.314 38.258 38.000 -0.094 0.000 1.063 15 I HN 0.283 nan 8.210 nan 0.000 0.400 16 G N 0.946 109.735 108.800 -0.019 0.000 2.405 16 G HA2 0.061 4.050 3.960 0.047 0.000 0.303 16 G HA3 0.061 4.050 3.960 0.047 0.000 0.303 16 G C -0.820 174.073 174.900 -0.011 0.000 1.644 16 G CA -0.623 44.471 45.100 -0.011 0.000 0.899 16 G HN -0.026 nan 8.290 nan 0.000 0.667 17 N N 0.139 118.833 118.700 -0.009 0.000 2.336 17 N HA 0.086 4.854 4.740 0.047 0.000 0.189 17 N C 0.392 175.905 175.510 0.006 0.000 1.113 17 N CA 0.680 53.726 53.050 -0.007 0.000 0.858 17 N CB 0.320 38.807 38.487 0.000 0.000 0.970 17 N HN 0.830 nan 8.380 nan 0.000 0.471 18 N N -1.611 117.095 118.700 0.010 0.000 3.046 18 N HA -0.033 4.735 4.740 0.047 0.000 0.243 18 N C 0.388 175.913 175.510 0.024 0.000 1.452 18 N CA -0.632 52.428 53.050 0.016 0.000 0.882 18 N CB 0.497 38.994 38.487 0.017 0.000 1.425 18 N HN -0.141 nan 8.380 nan 0.000 0.517 19 Q N -1.014 118.806 119.800 0.033 0.000 2.226 19 Q HA -0.159 4.210 4.340 0.047 0.000 0.204 19 Q C 0.693 176.713 176.000 0.034 0.000 0.975 19 Q CA 1.609 57.443 55.803 0.052 0.000 0.866 19 Q CB -0.236 28.546 28.738 0.073 0.000 0.915 19 Q HN 0.641 nan 8.270 nan 0.000 0.440 20 Q N 1.027 120.835 119.800 0.013 0.000 2.083 20 Q HA -0.079 4.289 4.340 0.047 0.000 0.198 20 Q C 1.711 177.689 176.000 -0.037 0.000 0.969 20 Q CA 1.813 57.603 55.803 -0.023 0.000 0.838 20 Q CB 0.155 28.882 28.738 -0.018 0.000 0.900 20 Q HN 0.586 nan 8.270 nan 0.000 0.436 21 E N -0.543 119.645 120.200 -0.019 0.000 2.072 21 E HA -0.126 4.252 4.350 0.047 0.000 0.191 21 E C 1.971 178.553 176.600 -0.030 0.000 0.985 21 E CA 1.178 57.562 56.400 -0.026 0.000 0.801 21 E CB -0.006 29.685 29.700 -0.015 0.000 0.750 21 E HN 0.108 nan 8.360 nan 0.000 0.452 22 V N 2.154 122.065 119.914 -0.005 0.000 2.295 22 V HA -0.254 3.894 4.120 0.047 0.000 0.246 22 V C 2.354 178.435 176.094 -0.020 0.000 1.049 22 V CA 1.329 63.630 62.300 0.003 0.000 1.024 22 V CB -0.433 31.447 31.823 0.094 0.000 0.648 22 V HN 0.341 nan 8.190 nan 0.000 0.447 23 L N 0.015 121.228 121.223 -0.016 0.000 1.978 23 L HA -0.282 4.086 4.340 0.047 0.000 0.218 23 L C 2.621 179.404 176.870 -0.144 0.000 1.075 23 L CA 2.540 57.342 54.840 -0.063 0.000 0.767 23 L CB -0.768 41.185 42.059 -0.175 0.000 0.890 23 L HN 0.400 nan 8.230 nan 0.000 0.434 24 A N -1.092 121.645 122.820 -0.140 0.000 1.883 24 A HA -0.237 4.112 4.320 0.047 0.000 0.217 24 A C 2.378 179.887 177.584 -0.124 0.000 1.186 24 A CA 2.201 54.151 52.037 -0.145 0.000 0.624 24 A CB -0.842 18.095 19.000 -0.105 0.000 0.822 24 A HN 0.544 nan 8.150 nan 0.000 0.444 25 S N -0.307 115.336 115.700 -0.095 0.000 2.370 25 S HA -0.121 4.377 4.470 0.047 0.000 0.226 25 S C 1.850 176.392 174.600 -0.097 0.000 1.033 25 S CA 1.495 59.641 58.200 -0.090 0.000 1.011 25 S CB -0.469 62.677 63.200 -0.089 0.000 0.852 25 S HN 0.502 nan 8.310 nan 0.000 0.457 26 L N 0.851 122.019 121.223 -0.092 0.000 2.017 26 L HA -0.111 4.258 4.340 0.047 0.000 0.208 26 L C 2.750 179.618 176.870 -0.003 0.000 1.073 26 L CA 1.302 56.125 54.840 -0.028 0.000 0.745 26 L CB -0.447 41.678 42.059 0.110 0.000 0.894 26 L HN 0.236 nan 8.230 nan 0.000 0.432 27 R N 0.100 120.498 120.500 -0.170 0.000 2.115 27 R HA -0.137 4.232 4.340 0.047 0.000 0.230 27 R C 1.737 177.952 176.300 -0.142 0.000 1.111 27 R CA 1.099 57.029 56.100 -0.283 0.000 0.976 27 R CB -0.159 29.842 30.300 -0.497 0.000 0.870 27 R HN 0.505 nan 8.270 nan 0.000 0.445 28 E N -0.531 119.601 120.200 -0.114 0.000 2.489 28 E HA 0.068 4.446 4.350 0.047 0.000 0.193 28 E C 0.619 177.189 176.600 -0.051 0.000 1.057 28 E CA 0.232 56.586 56.400 -0.077 0.000 0.866 28 E CB 0.493 30.148 29.700 -0.075 0.000 0.916 28 E HN 0.433 nan 8.360 nan 0.000 0.500 29 G N 2.859 111.632 108.800 -0.045 0.000 2.305 29 G HA2 -0.371 3.617 3.960 0.047 0.000 0.287 29 G HA3 -0.371 3.617 3.960 0.047 0.000 0.287 29 G C 0.091 174.968 174.900 -0.039 0.000 1.036 29 G CA 0.553 45.633 45.100 -0.033 0.000 0.887 29 G HN 0.226 nan 8.290 nan 0.000 0.505 30 R N 0.261 120.732 120.500 -0.049 0.000 2.347 30 R HA 0.481 4.849 4.340 0.047 0.000 0.304 30 R C 0.817 177.092 176.300 -0.042 0.000 1.072 30 R CA 0.241 56.316 56.100 -0.042 0.000 0.980 30 R CB 0.488 30.761 30.300 -0.045 0.000 0.986 30 R HN 0.214 nan 8.270 nan 0.000 0.448 31 S N 1.983 117.668 115.700 -0.024 0.000 2.565 31 S HA 0.263 4.762 4.470 0.047 0.000 0.276 31 S C 0.881 175.479 174.600 -0.005 0.000 1.326 31 S CA -0.175 58.016 58.200 -0.015 0.000 1.045 31 S CB 1.179 64.380 63.200 0.002 0.000 0.918 31 S HN 0.803 nan 8.310 nan 0.000 0.505 32 G N 3.749 112.548 108.800 -0.001 0.000 3.324 32 G HA2 0.233 4.221 3.960 0.047 0.000 0.251 32 G HA3 0.233 4.221 3.960 0.047 0.000 0.251 32 G C 0.075 175.003 174.900 0.047 0.000 1.072 32 G CA -0.241 44.865 45.100 0.010 0.000 0.787 32 G HN 0.593 nan 8.290 nan 0.000 0.537 33 I N 2.680 123.287 120.570 0.063 0.000 2.428 33 I HA 0.391 4.590 4.170 0.047 0.000 0.289 33 I C 0.679 176.879 176.117 0.138 0.000 1.019 33 I CA -0.411 60.954 61.300 0.109 0.000 1.351 33 I CB 0.441 38.499 38.000 0.097 0.000 1.412 33 I HN 0.072 nan 8.210 nan 0.000 0.513 34 T N 2.505 117.179 114.554 0.200 0.000 2.864 34 T HA 0.562 4.940 4.350 0.047 0.000 0.289 34 T C -0.554 174.294 174.700 0.247 0.000 1.082 34 T CA -0.750 61.484 62.100 0.223 0.000 1.009 34 T CB 1.771 70.780 68.868 0.235 0.000 1.234 34 T HN 0.242 nan 8.240 nan 0.000 0.526 35 F N 1.419 121.428 119.950 0.099 0.000 2.412 35 F HA 0.583 5.141 4.527 0.052 0.000 0.348 35 F C 0.395 176.173 175.800 -0.037 0.000 1.102 35 F CA -0.212 57.813 58.000 0.041 0.000 1.196 35 F CB 1.045 40.062 39.000 0.028 0.000 1.144 35 F HN 0.662 nan 8.300 nan 0.000 0.541 36 S N 4.864 119.892 115.700 -1.120 0.000 2.566 36 S HA 0.179 4.678 4.470 0.047 0.000 0.324 36 S C 0.516 174.313 174.600 -1.339 0.000 1.081 36 S CA -0.679 56.776 58.200 -1.241 0.000 1.105 36 S CB 1.299 63.378 63.200 -1.870 0.000 0.981 36 S HN 0.899 nan 8.310 nan 0.000 0.464 37 Q N 3.705 123.041 119.800 -0.773 0.000 2.119 37 Q HA -0.087 4.281 4.340 0.047 0.000 0.201 37 Q C 1.796 177.563 176.000 -0.389 0.000 0.972 37 Q CA 2.305 57.883 55.803 -0.376 0.000 0.847 37 Q CB -0.198 28.537 28.738 -0.005 0.000 0.903 37 Q HN 0.925 nan 8.270 nan 0.000 0.433 38 E N -0.398 119.546 120.200 -0.428 0.000 2.058 38 E HA -0.197 4.181 4.350 0.047 0.000 0.194 38 E C 1.789 178.220 176.600 -0.283 0.000 0.997 38 E CA 1.313 57.556 56.400 -0.262 0.000 0.801 38 E CB -0.269 29.372 29.700 -0.099 0.000 0.746 38 E HN 0.473 nan 8.360 nan 0.000 0.450 39 L N 0.559 121.507 121.223 -0.457 0.000 2.093 39 L HA -0.141 4.228 4.340 0.047 0.000 0.208 39 L C 2.859 179.579 176.870 -0.251 0.000 1.085 39 L CA 1.468 56.148 54.840 -0.267 0.000 0.755 39 L CB -0.477 41.375 42.059 -0.345 0.000 0.904 39 L HN 0.208 nan 8.230 nan 0.000 0.435 40 K N 0.267 120.393 120.400 -0.457 0.000 2.025 40 K HA -0.175 4.173 4.320 0.047 0.000 0.207 40 K C 1.591 177.996 176.600 -0.326 0.000 1.049 40 K CA 1.544 57.487 56.287 -0.573 0.000 0.933 40 K CB 0.080 32.153 32.500 -0.711 0.000 0.714 40 K HN 0.163 nan 8.250 nan 0.000 0.438 41 D N 0.234 120.467 120.400 -0.279 0.000 2.218 41 D HA -0.133 4.536 4.640 0.047 0.000 0.204 41 D C 1.845 177.975 176.300 -0.284 0.000 0.976 41 D CA 1.340 55.200 54.000 -0.233 0.000 0.853 41 D CB -0.103 40.574 40.800 -0.205 0.000 0.939 41 D HN 0.321 nan 8.370 nan 0.000 0.481 42 S N -0.696 114.805 115.700 -0.332 0.000 2.481 42 S HA 0.104 4.602 4.470 0.047 0.000 0.231 42 S C 1.720 176.168 174.600 -0.254 0.000 0.996 42 S CA 1.204 59.135 58.200 -0.448 0.000 0.942 42 S CB 0.113 63.062 63.200 -0.419 0.000 0.768 42 S HN 0.322 nan 8.310 nan 0.000 0.520 43 G N 0.480 109.190 108.800 -0.150 0.000 2.144 43 G HA2 -0.207 3.781 3.960 0.047 0.000 0.218 43 G HA3 -0.207 3.781 3.960 0.047 0.000 0.218 43 G C -0.009 174.898 174.900 0.011 0.000 0.988 43 G CA 0.144 45.203 45.100 -0.069 0.000 0.659 43 G HN 0.506 nan 8.290 nan 0.000 0.522 44 M N -0.637 118.991 119.600 0.046 0.000 2.202 44 M HA 0.462 4.970 4.480 0.047 0.000 0.316 44 M C 1.778 178.174 176.300 0.161 0.000 1.138 44 M CA -0.089 55.272 55.300 0.103 0.000 1.151 44 M CB 0.600 33.273 32.600 0.120 0.000 1.422 44 M HN 0.116 nan 8.290 nan 0.000 0.471 45 R N -0.562 119.975 120.500 0.062 0.000 2.254 45 R HA 0.147 4.515 4.340 0.047 0.000 0.195 45 R C 0.190 176.324 176.300 -0.278 0.000 0.957 45 R CA 0.082 56.153 56.100 -0.048 0.000 1.024 45 R CB 0.392 30.668 30.300 -0.040 0.000 0.952 45 R HN 0.512 nan 8.270 nan 0.000 0.484 46 S N 0.282 115.896 115.700 -0.143 0.000 2.429 46 S HA 0.189 4.688 4.470 0.047 0.000 0.302 46 S C -0.188 174.364 174.600 -0.080 0.000 1.115 46 S CA -0.669 57.431 58.200 -0.167 0.000 1.095 46 S CB 0.385 63.550 63.200 -0.058 0.000 0.987 46 S HN 0.343 nan 8.310 nan 0.000 0.474 47 H N 2.568 121.575 119.070 -0.105 0.000 2.512 47 H HA 0.299 4.882 4.556 0.046 0.000 0.276 47 H C -0.019 175.107 175.328 -0.337 0.000 1.126 47 H CA -0.598 55.270 56.048 -0.300 0.000 1.060 47 H CB 0.471 30.066 29.762 -0.277 0.000 1.646 47 H HN 0.428 nan 8.280 nan 0.000 0.571 48 V N -1.891 117.993 119.914 -0.049 0.000 2.483 48 V HA 0.400 4.548 4.120 0.047 0.000 0.295 48 V C -0.799 175.397 176.094 0.170 0.000 1.035 48 V CA -0.879 61.449 62.300 0.048 0.000 0.896 48 V CB 1.813 33.703 31.823 0.111 0.000 0.986 48 V HN 0.183 nan 8.190 nan 0.000 0.447 49 W N 1.988 123.300 121.300 0.020 0.000 2.781 49 W HA 0.813 5.498 4.660 0.042 0.000 0.345 49 W C 0.392 176.933 176.519 0.037 0.000 1.085 49 W CA -1.101 56.260 57.345 0.026 0.000 1.198 49 W CB 2.564 32.033 29.460 0.015 0.000 1.423 49 W HN 0.927 nan 8.180 nan 0.000 0.532 50 G N 3.653 112.554 108.800 0.168 0.000 4.373 50 G HA2 0.161 4.149 3.960 0.047 0.000 0.337 50 G HA3 0.161 4.149 3.960 0.047 0.000 0.337 50 G C -0.433 174.400 174.900 -0.111 0.000 1.442 50 G CA -0.583 44.542 45.100 0.042 0.000 1.150 50 G HN 0.341 nan 8.290 nan 0.000 0.517 51 N N 0.225 118.855 118.700 -0.117 0.000 2.508 51 N HA 0.269 5.037 4.740 0.047 0.000 0.285 51 N C -0.508 174.899 175.510 -0.172 0.000 1.144 51 N CA -0.588 52.301 53.050 -0.267 0.000 0.978 51 N CB 2.206 40.538 38.487 -0.258 0.000 1.180 51 N HN -0.100 nan 8.380 nan 0.000 0.484 52 V N 1.557 121.336 119.914 -0.226 0.000 2.408 52 V HA 0.096 4.245 4.120 0.047 0.000 0.267 52 V C 0.431 176.474 176.094 -0.085 0.000 1.047 52 V CA -0.474 61.706 62.300 -0.200 0.000 0.937 52 V CB 0.131 31.718 31.823 -0.393 0.000 0.999 52 V HN 0.602 nan 8.190 nan 0.000 0.472 53 K N 5.767 126.140 120.400 -0.044 0.000 2.222 53 K HA 0.543 4.892 4.320 0.047 0.000 0.243 53 K C -0.883 175.722 176.600 0.010 0.000 1.160 53 K CA -0.059 56.229 56.287 0.002 0.000 1.090 53 K CB 0.208 32.716 32.500 0.014 0.000 1.694 53 K HN 0.439 nan 8.250 nan 0.000 0.361 54 L N 0.638 121.876 121.223 0.025 0.000 2.705 54 L HA 0.264 4.633 4.340 0.047 0.000 0.260 54 L C -1.973 174.934 176.870 0.061 0.000 0.921 54 L CA -0.546 54.317 54.840 0.040 0.000 0.948 54 L CB 1.879 43.960 42.059 0.037 0.000 1.427 54 L HN 0.221 nan 8.230 nan 0.000 0.432 55 D N 2.582 123.014 120.400 0.053 0.000 2.339 55 D HA 0.217 4.886 4.640 0.047 0.000 0.241 55 D C 0.955 177.284 176.300 0.050 0.000 1.183 55 D CA 0.524 54.555 54.000 0.051 0.000 0.859 55 D CB 1.515 42.339 40.800 0.040 0.000 1.067 55 D HN 0.748 nan 8.370 nan 0.000 0.484 56 T N 0.085 114.673 114.554 0.056 0.000 3.160 56 T HA -0.008 4.370 4.350 0.047 0.000 0.257 56 T C 0.859 175.562 174.700 0.006 0.000 1.147 56 T CA -0.155 61.971 62.100 0.044 0.000 1.064 56 T CB -0.409 68.490 68.868 0.052 0.000 0.949 56 T HN 0.246 nan 8.240 nan 0.000 0.526 57 T N 2.359 116.914 114.554 0.003 0.000 2.908 57 T HA 0.396 4.775 4.350 0.047 0.000 0.301 57 T C 1.567 176.257 174.700 -0.016 0.000 1.019 57 T CA 0.725 62.817 62.100 -0.014 0.000 1.152 57 T CB 0.124 68.989 68.868 -0.005 0.000 0.966 57 T HN 0.698 nan 8.240 nan 0.000 0.540 58 G N 2.228 111.007 108.800 -0.035 0.000 2.196 58 G HA2 -0.260 3.728 3.960 0.047 0.000 0.268 58 G HA3 -0.260 3.728 3.960 0.047 0.000 0.268 58 G C 0.792 175.678 174.900 -0.024 0.000 0.975 58 G CA 0.171 45.252 45.100 -0.032 0.000 0.648 58 G HN 0.623 nan 8.290 nan 0.000 0.538 59 L N -0.123 121.088 121.223 -0.021 0.000 2.395 59 L HA 0.454 4.823 4.340 0.047 0.000 0.218 59 L C 1.410 178.272 176.870 -0.013 0.000 1.130 59 L CA 1.001 55.845 54.840 0.006 0.000 0.826 59 L CB 0.008 42.087 42.059 0.035 0.000 0.941 59 L HN 0.473 nan 8.230 nan 0.000 0.451 60 I N -1.797 118.714 120.570 -0.097 0.000 2.828 60 I HA 0.181 4.380 4.170 0.047 0.000 0.302 60 I C -0.176 175.837 176.117 -0.173 0.000 1.101 60 I CA -1.096 60.082 61.300 -0.204 0.000 1.031 60 I CB 1.819 39.533 38.000 -0.477 0.000 1.231 60 I HN -0.221 nan 8.210 nan 0.000 0.427 61 D N 4.310 124.610 120.400 -0.167 0.000 2.520 61 D HA -0.075 4.593 4.640 0.047 0.000 0.243 61 D C 1.242 177.457 176.300 -0.142 0.000 1.160 61 D CA 0.522 54.449 54.000 -0.121 0.000 0.877 61 D CB 0.995 41.735 40.800 -0.100 0.000 1.150 61 D HN 0.536 nan 8.370 nan 0.000 0.494 62 R N 4.238 124.671 120.500 -0.112 0.000 2.119 62 R HA -0.194 4.174 4.340 0.047 0.000 0.246 62 R C 1.601 177.814 176.300 -0.146 0.000 1.146 62 R CA 1.245 57.270 56.100 -0.126 0.000 0.962 62 R CB 0.095 30.339 30.300 -0.093 0.000 0.863 62 R HN 0.446 nan 8.270 nan 0.000 0.442 63 K N -0.114 120.226 120.400 -0.102 0.000 2.148 63 K HA -0.068 4.280 4.320 0.047 0.000 0.204 63 K C 2.019 178.599 176.600 -0.034 0.000 1.050 63 K CA 1.279 57.524 56.287 -0.070 0.000 0.942 63 K CB 0.109 32.599 32.500 -0.018 0.000 0.724 63 K HN 0.114 nan 8.250 nan 0.000 0.446 64 V N 0.453 120.323 119.914 -0.073 0.000 2.346 64 V HA -0.135 4.013 4.120 0.047 0.000 0.244 64 V C 2.110 178.131 176.094 -0.122 0.000 1.037 64 V CA 1.075 63.331 62.300 -0.074 0.000 1.029 64 V CB -0.068 31.644 31.823 -0.185 0.000 0.663 64 V HN 0.082 nan 8.190 nan 0.000 0.454 65 V N 2.314 122.088 119.914 -0.234 0.000 2.867 65 V HA -0.208 3.941 4.120 0.047 0.000 0.260 65 V C 2.723 178.642 176.094 -0.292 0.000 1.099 65 V CA 2.035 64.172 62.300 -0.272 0.000 1.122 65 V CB -0.738 30.924 31.823 -0.270 0.000 0.708 65 V HN 0.717 nan 8.190 nan 0.000 0.490 66 R N -1.157 119.117 120.500 -0.378 0.000 2.193 66 R HA -0.118 4.251 4.340 0.047 0.000 0.229 66 R C 1.794 177.591 176.300 -0.838 0.000 1.110 66 R CA 2.011 57.678 56.100 -0.722 0.000 0.988 66 R CB -0.675 28.980 30.300 -1.075 0.000 0.871 66 R HN 0.503 nan 8.270 nan 0.000 0.458 67 F N 1.067 120.766 119.950 -0.418 0.000 2.776 67 F HA 0.324 4.876 4.527 0.042 0.000 0.300 67 F C 0.895 176.545 175.800 -0.251 0.000 1.116 67 F CA -0.115 57.733 58.000 -0.253 0.000 1.375 67 F CB 0.180 39.099 39.000 -0.135 0.000 1.109 67 F HN -0.103 nan 8.300 nan 0.000 0.585 68 M N -0.500 119.013 119.600 -0.145 0.000 2.478 68 M HA 0.394 4.902 4.480 0.047 0.000 0.327 68 M C 0.357 176.478 176.300 -0.298 0.000 1.187 68 M CA -0.681 54.508 55.300 -0.185 0.000 1.022 68 M CB 1.607 34.106 32.600 -0.169 0.000 1.629 68 M HN -0.055 nan 8.290 nan 0.000 0.461 69 S N -0.849 114.706 115.700 -0.242 0.000 2.766 69 S HA 0.388 4.886 4.470 0.047 0.000 0.307 69 S C 0.200 174.703 174.600 -0.161 0.000 1.121 69 S CA -0.754 57.329 58.200 -0.195 0.000 0.980 69 S CB 1.269 64.401 63.200 -0.114 0.000 1.159 69 S HN 0.678 nan 8.310 nan 0.000 0.546 70 D N 1.177 121.481 120.400 -0.159 0.000 2.133 70 D HA -0.059 4.610 4.640 0.047 0.000 0.195 70 D C 2.198 178.169 176.300 -0.549 0.000 0.997 70 D CA 1.992 55.722 54.000 -0.449 0.000 0.840 70 D CB -0.879 39.661 40.800 -0.434 0.000 0.947 70 D HN 0.686 nan 8.370 nan 0.000 0.452 71 A N 0.351 123.043 122.820 -0.214 0.000 1.908 71 A HA -0.188 4.160 4.320 0.047 0.000 0.218 71 A C 2.436 180.013 177.584 -0.012 0.000 1.181 71 A CA 2.101 54.111 52.037 -0.045 0.000 0.627 71 A CB -0.609 18.405 19.000 0.024 0.000 0.818 71 A HN 0.194 nan 8.150 nan 0.000 0.445 72 S N -0.387 115.289 115.700 -0.039 0.000 2.383 72 S HA -0.051 4.447 4.470 0.047 0.000 0.227 72 S C 1.796 176.425 174.600 0.048 0.000 1.026 72 S CA 1.280 59.492 58.200 0.020 0.000 0.981 72 S CB -0.441 62.754 63.200 -0.008 0.000 0.818 72 S HN 0.531 nan 8.310 nan 0.000 0.472 73 I N 0.428 120.949 120.570 -0.081 0.000 2.226 73 I HA -0.205 3.993 4.170 0.047 0.000 0.245 73 I C 2.043 178.237 176.117 0.127 0.000 1.100 73 I CA 1.259 62.522 61.300 -0.062 0.000 1.374 73 I CB -0.350 37.525 38.000 -0.209 0.000 1.057 73 I HN 0.253 nan 8.210 nan 0.000 0.413 74 Y N 0.695 121.036 120.300 0.068 0.000 2.181 74 Y HA -0.173 4.406 4.550 0.047 0.000 0.288 74 Y C 2.631 178.576 175.900 0.075 0.000 1.146 74 Y CA 0.733 58.868 58.100 0.058 0.000 1.164 74 Y CB -1.308 37.164 38.460 0.019 0.000 0.982 74 Y HN 0.128 nan 8.280 nan 0.000 0.515 75 A N -0.561 122.403 122.820 0.240 0.000 1.930 75 A HA -0.174 4.175 4.320 0.047 0.000 0.217 75 A C 2.176 179.855 177.584 0.159 0.000 1.175 75 A CA 1.193 53.319 52.037 0.148 0.000 0.627 75 A CB -1.291 17.776 19.000 0.112 0.000 0.815 75 A HN 0.403 nan 8.150 nan 0.000 0.443 76 F N 0.781 120.788 119.950 0.096 0.000 2.102 76 F HA -0.146 4.408 4.527 0.045 0.000 0.298 76 F C 1.882 177.781 175.800 0.164 0.000 1.105 76 F CA 1.798 59.903 58.000 0.175 0.000 1.239 76 F CB -0.287 38.798 39.000 0.143 0.000 0.991 76 F HN 0.134 nan 8.300 nan 0.000 0.474 77 L N -0.784 120.695 121.223 0.427 0.000 2.131 77 L HA -0.209 4.160 4.340 0.047 0.000 0.210 77 L C 2.491 179.414 176.870 0.089 0.000 1.092 77 L CA 1.283 56.289 54.840 0.277 0.000 0.759 77 L CB -0.893 41.320 42.059 0.256 0.000 0.903 77 L HN 0.095 nan 8.230 nan 0.000 0.435 78 S N -0.331 115.404 115.700 0.057 0.000 2.368 78 S HA -0.180 4.319 4.470 0.047 0.000 0.224 78 S C 1.916 176.448 174.600 -0.113 0.000 1.029 78 S CA 1.396 59.584 58.200 -0.020 0.000 0.988 78 S CB -0.169 63.023 63.200 -0.012 0.000 0.838 78 S HN 0.388 nan 8.310 nan 0.000 0.462 79 M N 1.196 120.668 119.600 -0.213 0.000 2.319 79 M HA -0.027 4.481 4.480 0.047 0.000 0.265 79 M C 1.851 177.829 176.300 -0.537 0.000 1.068 79 M CA 1.292 56.315 55.300 -0.461 0.000 1.118 79 M CB -0.028 32.107 32.600 -0.776 0.000 1.395 79 M HN 0.225 nan 8.290 nan 0.000 0.435 80 E N -0.079 119.926 120.200 -0.326 0.000 2.072 80 E HA -0.217 4.162 4.350 0.047 0.000 0.191 80 E C 1.996 178.530 176.600 -0.111 0.000 0.985 80 E CA 1.400 57.698 56.400 -0.170 0.000 0.801 80 E CB 0.006 29.703 29.700 -0.005 0.000 0.750 80 E HN 0.682 nan 8.360 nan 0.000 0.452 81 Q N -0.008 119.746 119.800 -0.076 0.000 2.079 81 Q HA -0.109 4.259 4.340 0.047 0.000 0.200 81 Q C 2.179 178.151 176.000 -0.047 0.000 0.974 81 Q CA 1.247 57.028 55.803 -0.037 0.000 0.840 81 Q CB -0.115 28.613 28.738 -0.017 0.000 0.898 81 Q HN 0.195 nan 8.270 nan 0.000 0.430 82 A N 0.875 123.644 122.820 -0.085 0.000 1.933 82 A HA -0.176 4.172 4.320 0.047 0.000 0.218 82 A C 2.041 179.604 177.584 -0.035 0.000 1.175 82 A CA 1.130 53.136 52.037 -0.053 0.000 0.628 82 A CB -0.596 18.371 19.000 -0.055 0.000 0.814 82 A HN 0.295 nan 8.150 nan 0.000 0.444 83 I N -0.369 120.121 120.570 -0.133 0.000 2.179 83 I HA -0.277 3.922 4.170 0.047 0.000 0.242 83 I C 2.990 179.079 176.117 -0.046 0.000 1.088 83 I CA 1.149 62.357 61.300 -0.154 0.000 1.357 83 I CB -0.305 37.463 38.000 -0.386 0.000 1.051 83 I HN 0.352 nan 8.210 nan 0.000 0.409 84 A N 0.190 122.993 122.820 -0.028 0.000 1.877 84 A HA -0.290 4.058 4.320 0.047 0.000 0.216 84 A C 2.013 179.618 177.584 0.035 0.000 1.186 84 A CA 2.240 54.287 52.037 0.017 0.000 0.620 84 A CB -0.775 18.236 19.000 0.019 0.000 0.822 84 A HN 0.437 nan 8.150 nan 0.000 0.443 85 D N 0.086 120.511 120.400 0.042 0.000 2.104 85 D HA -0.086 4.582 4.640 0.047 0.000 0.194 85 D C 1.843 178.208 176.300 0.109 0.000 0.994 85 D CA 1.704 55.754 54.000 0.084 0.000 0.830 85 D CB -0.233 40.633 40.800 0.110 0.000 0.959 85 D HN 0.342 nan 8.370 nan 0.000 0.452 86 A N -0.809 122.065 122.820 0.091 0.000 2.239 86 A HA 0.333 4.682 4.320 0.047 0.000 0.209 86 A C 1.789 179.416 177.584 0.072 0.000 1.171 86 A CA 1.186 53.276 52.037 0.089 0.000 0.768 86 A CB -0.798 18.231 19.000 0.048 0.000 0.790 86 A HN 0.509 nan 8.150 nan 0.000 0.478 87 G N -1.407 107.431 108.800 0.063 0.000 2.249 87 G HA2 -0.189 3.800 3.960 0.047 0.000 0.273 87 G HA3 -0.189 3.800 3.960 0.047 0.000 0.273 87 G C -0.130 174.816 174.900 0.077 0.000 1.036 87 G CA 0.300 45.435 45.100 0.060 0.000 0.824 87 G HN 0.353 nan 8.290 nan 0.000 0.504 88 L N 1.639 122.918 121.223 0.092 0.000 2.290 88 L HA 0.614 4.982 4.340 0.047 0.000 0.284 88 L C 1.192 178.197 176.870 0.225 0.000 1.078 88 L CA -0.267 54.668 54.840 0.159 0.000 0.815 88 L CB 1.050 43.204 42.059 0.160 0.000 1.162 88 L HN 0.546 nan 8.230 nan 0.000 0.435 89 S N 4.610 120.441 115.700 0.218 0.000 2.646 89 S HA 0.512 5.010 4.470 0.047 0.000 0.276 89 S C -1.875 172.851 174.600 0.210 0.000 1.222 89 S CA -1.153 57.159 58.200 0.187 0.000 1.014 89 S CB 1.235 64.493 63.200 0.096 0.000 0.991 89 S HN 0.473 nan 8.310 nan 0.000 0.533 90 P HA -0.194 nan 4.420 nan 0.000 0.216 90 P C 1.322 178.457 177.300 -0.274 0.000 1.154 90 P CA 1.438 64.427 63.100 -0.184 0.000 0.865 90 P CB -0.089 31.555 31.700 -0.093 0.000 0.789 91 E N -0.504 119.634 120.200 -0.104 0.000 2.409 91 E HA -0.076 4.302 4.350 0.047 0.000 0.198 91 E C 1.661 178.234 176.600 -0.045 0.000 1.024 91 E CA 1.257 57.607 56.400 -0.083 0.000 0.861 91 E CB -0.838 28.841 29.700 -0.035 0.000 0.788 91 E HN 0.243 nan 8.360 nan 0.000 0.521 92 A N 0.806 123.634 122.820 0.014 0.000 1.997 92 A HA 0.016 4.364 4.320 0.047 0.000 0.212 92 A C 1.709 179.390 177.584 0.161 0.000 1.178 92 A CA 0.729 52.830 52.037 0.107 0.000 0.698 92 A CB -0.365 18.738 19.000 0.172 0.000 0.842 92 A HN 0.421 nan 8.150 nan 0.000 0.458 93 Y N -1.711 118.636 120.300 0.079 0.000 2.426 93 Y HA 0.470 5.049 4.550 0.047 0.000 0.249 93 Y C 0.630 176.564 175.900 0.057 0.000 1.103 93 Y CA -0.628 57.537 58.100 0.108 0.000 1.256 93 Y CB -0.093 38.514 38.460 0.247 0.000 1.208 93 Y HN 0.152 nan 8.280 nan 0.000 0.519 94 Q N 1.806 121.239 119.800 -0.611 0.000 2.260 94 Q HA 0.203 4.572 4.340 0.047 0.000 0.242 94 Q C -0.220 175.568 176.000 -0.352 0.000 0.932 94 Q CA -0.588 54.923 55.803 -0.487 0.000 0.891 94 Q CB 0.525 28.920 28.738 -0.572 0.000 1.222 94 Q HN 0.327 nan 8.270 nan 0.000 0.453 95 N N 1.905 120.291 118.700 -0.523 0.000 2.708 95 N HA -0.213 4.556 4.740 0.047 0.000 0.251 95 N C -1.159 174.110 175.510 -0.401 0.000 1.017 95 N CA 0.829 53.356 53.050 -0.872 0.000 0.742 95 N CB -1.100 37.108 38.487 -0.464 0.000 0.943 95 N HN 0.543 nan 8.380 nan 0.000 0.539 96 N N 0.017 118.583 118.700 -0.224 0.000 2.483 96 N HA 0.331 5.100 4.740 0.047 0.000 0.267 96 N C -1.981 173.571 175.510 0.070 0.000 0.998 96 N CA -1.994 51.039 53.050 -0.028 0.000 0.918 96 N CB 1.548 40.031 38.487 -0.008 0.000 1.215 96 N HN -0.188 nan 8.380 nan 0.000 0.500 97 P HA -0.045 nan 4.420 nan 0.000 0.223 97 P C 0.530 177.864 177.300 0.057 0.000 1.144 97 P CA 1.018 64.183 63.100 0.109 0.000 0.783 97 P CB 0.330 32.081 31.700 0.085 0.000 0.771 98 R N -1.107 119.411 120.500 0.030 0.000 2.359 98 R HA 0.207 4.576 4.340 0.047 0.000 0.231 98 R C -0.127 176.148 176.300 -0.040 0.000 0.913 98 R CA 0.109 56.202 56.100 -0.013 0.000 1.075 98 R CB 0.220 30.501 30.300 -0.031 0.000 1.087 98 R HN 0.133 nan 8.270 nan 0.000 0.515 99 V N 0.599 120.520 119.914 0.011 0.000 2.409 99 V HA 0.587 4.735 4.120 0.047 0.000 0.291 99 V C 0.466 176.604 176.094 0.074 0.000 1.020 99 V CA -0.750 61.568 62.300 0.029 0.000 0.848 99 V CB 1.663 33.568 31.823 0.137 0.000 0.990 99 V HN 0.289 nan 8.190 nan 0.000 0.430 100 G N 3.792 112.609 108.800 0.029 0.000 3.013 100 G HA2 0.774 4.763 3.960 0.047 0.000 0.278 100 G HA3 0.774 4.763 3.960 0.047 0.000 0.278 100 G C -1.692 173.254 174.900 0.077 0.000 1.353 100 G CA -0.624 44.491 45.100 0.025 0.000 1.043 100 G HN 0.520 nan 8.290 nan 0.000 0.523 101 L N 0.365 121.579 121.223 -0.015 0.000 2.516 101 L HA 0.624 4.992 4.340 0.047 0.000 0.267 101 L C -1.514 175.267 176.870 -0.148 0.000 0.957 101 L CA -0.533 54.302 54.840 -0.009 0.000 0.860 101 L CB 1.264 43.334 42.059 0.018 0.000 1.265 101 L HN 0.511 nan 8.230 nan 0.000 0.403 102 I N 5.074 125.567 120.570 -0.128 0.000 2.493 102 I HA 0.634 4.832 4.170 0.047 0.000 0.279 102 I C -0.318 175.773 176.117 -0.043 0.000 1.045 102 I CA -0.206 61.001 61.300 -0.154 0.000 1.106 102 I CB 1.763 39.656 38.000 -0.179 0.000 1.216 102 I HN 0.734 nan 8.210 nan 0.000 0.459 103 A N 4.192 127.009 122.820 -0.005 0.000 2.549 103 A HA 0.992 5.341 4.320 0.047 0.000 0.297 103 A C -0.574 177.040 177.584 0.049 0.000 1.061 103 A CA -0.466 51.582 52.037 0.018 0.000 0.690 103 A CB 1.949 20.953 19.000 0.007 0.000 1.287 103 A HN 0.716 nan 8.150 nan 0.000 0.402 104 G N -0.412 108.419 108.800 0.052 0.000 2.749 104 G HA2 0.804 4.793 3.960 0.047 0.000 0.300 104 G HA3 0.804 4.793 3.960 0.047 0.000 0.300 104 G C -0.592 174.343 174.900 0.058 0.000 1.352 104 G CA 0.231 45.370 45.100 0.065 0.000 0.789 104 G HN 1.909 nan 8.290 nan 0.000 0.509 105 S N -2.046 113.691 115.700 0.063 0.000 2.627 105 S HA 0.687 5.185 4.470 0.047 0.000 0.283 105 S C 0.969 175.607 174.600 0.064 0.000 1.127 105 S CA 0.313 58.549 58.200 0.060 0.000 0.863 105 S CB 1.532 64.769 63.200 0.062 0.000 1.121 105 S HN 1.562 nan 8.310 nan 0.000 0.479 106 G N -0.304 108.533 108.800 0.062 0.000 2.453 106 G HA2 0.350 4.338 3.960 0.047 0.000 0.215 106 G HA3 0.350 4.338 3.960 0.047 0.000 0.215 106 G C 0.850 175.800 174.900 0.083 0.000 1.147 106 G CA 0.354 45.496 45.100 0.069 0.000 0.802 106 G HN 1.242 nan 8.290 nan 0.000 0.535 107 G N -1.254 107.597 108.800 0.084 0.000 3.528 107 G HA2 0.462 4.450 3.960 0.047 0.000 0.266 107 G HA3 0.462 4.450 3.960 0.047 0.000 0.266 107 G C 1.050 175.993 174.900 0.071 0.000 1.004 107 G CA 0.810 45.961 45.100 0.085 0.000 0.853 107 G HN 1.057 nan 8.290 nan 0.000 0.501 108 G N 0.525 109.365 108.800 0.067 0.000 2.601 108 G HA2 -0.224 3.765 3.960 0.047 0.000 0.306 108 G HA3 -0.224 3.765 3.960 0.047 0.000 0.306 108 G C 0.468 175.409 174.900 0.068 0.000 1.172 108 G CA 0.820 45.958 45.100 0.063 0.000 0.966 108 G HN 1.439 nan 8.290 nan 0.000 0.542 109 S N 1.654 117.403 115.700 0.082 0.000 2.293 109 S HA 0.629 5.128 4.470 0.047 0.000 0.154 109 S C -1.368 173.298 174.600 0.109 0.000 1.602 109 S CA 0.123 58.393 58.200 0.116 0.000 1.260 109 S CB 1.573 64.884 63.200 0.185 0.000 1.270 109 S HN 0.303 nan 8.310 nan 0.000 0.416 110 P HA -0.106 nan 4.420 nan 0.000 0.218 110 P C 1.478 178.749 177.300 -0.049 0.000 1.148 110 P CA 0.676 63.775 63.100 -0.003 0.000 0.822 110 P CB 0.112 31.787 31.700 -0.042 0.000 0.784 111 R N -0.917 119.535 120.500 -0.079 0.000 2.091 111 R HA -0.113 4.255 4.340 0.047 0.000 0.238 111 R C 1.822 178.018 176.300 -0.173 0.000 1.136 111 R CA 1.609 57.593 56.100 -0.193 0.000 0.959 111 R CB -0.916 29.238 30.300 -0.244 0.000 0.856 111 R HN 0.107 nan 8.270 nan 0.000 0.437 112 F N 0.239 120.207 119.950 0.029 0.000 2.512 112 F HA 0.094 4.633 4.527 0.020 0.000 0.296 112 F C 2.462 178.356 175.800 0.156 0.000 1.110 112 F CA 0.653 58.722 58.000 0.114 0.000 1.446 112 F CB 0.065 39.090 39.000 0.042 0.000 1.092 112 F HN 0.120 nan 8.300 nan 0.000 0.554 113 Q N -0.102 119.831 119.800 0.222 0.000 2.079 113 Q HA -0.133 4.235 4.340 0.047 0.000 0.200 113 Q C 2.227 178.289 176.000 0.103 0.000 0.974 113 Q CA 1.490 57.380 55.803 0.146 0.000 0.840 113 Q CB -0.077 28.712 28.738 0.086 0.000 0.898 113 Q HN 0.232 nan 8.270 nan 0.000 0.430 114 V N 0.303 120.254 119.914 0.061 0.000 2.453 114 V HA -0.201 3.948 4.120 0.047 0.000 0.247 114 V C 1.816 177.940 176.094 0.052 0.000 1.048 114 V CA 1.608 63.925 62.300 0.027 0.000 1.049 114 V CB -0.604 31.194 31.823 -0.041 0.000 0.672 114 V HN 0.426 nan 8.190 nan 0.000 0.457 115 F N 2.195 122.112 119.950 -0.056 0.000 2.102 115 F HA -0.020 4.527 4.527 0.034 0.000 0.298 115 F C 2.171 177.987 175.800 0.027 0.000 1.105 115 F CA 1.798 59.769 58.000 -0.050 0.000 1.239 115 F CB -0.840 38.064 39.000 -0.160 0.000 0.991 115 F HN 0.126 nan 8.300 nan 0.000 0.474 116 G N -0.019 108.812 108.800 0.053 0.000 2.421 116 G HA2 -0.245 3.743 3.960 0.047 0.000 0.216 116 G HA3 -0.245 3.743 3.960 0.047 0.000 0.216 116 G C 1.816 176.635 174.900 -0.135 0.000 1.171 116 G CA 0.941 46.006 45.100 -0.058 0.000 0.775 116 G HN 0.643 nan 8.290 nan 0.000 0.543 117 A N 1.031 123.815 122.820 -0.060 0.000 1.877 117 A HA -0.049 4.299 4.320 0.047 0.000 0.216 117 A C 2.115 179.645 177.584 -0.089 0.000 1.186 117 A CA 2.132 54.138 52.037 -0.051 0.000 0.620 117 A CB -0.452 18.541 19.000 -0.010 0.000 0.822 117 A HN 0.281 nan 8.150 nan 0.000 0.443 118 D N 0.126 120.457 120.400 -0.115 0.000 2.117 118 D HA -0.060 4.608 4.640 0.047 0.000 0.197 118 D C 2.236 178.428 176.300 -0.180 0.000 0.987 118 D CA 1.587 55.518 54.000 -0.115 0.000 0.829 118 D CB -0.473 40.278 40.800 -0.081 0.000 0.961 118 D HN 0.420 nan 8.370 nan 0.000 0.460 119 A N 0.659 123.273 122.820 -0.344 0.000 1.902 119 A HA -0.166 4.183 4.320 0.047 0.000 0.217 119 A C 2.138 179.610 177.584 -0.186 0.000 1.181 119 A CA 1.654 53.484 52.037 -0.345 0.000 0.623 119 A CB -0.542 18.080 19.000 -0.631 0.000 0.818 119 A HN 0.145 nan 8.150 nan 0.000 0.443 120 M N -0.065 119.442 119.600 -0.156 0.000 2.202 120 M HA -0.107 4.402 4.480 0.047 0.000 0.262 120 M C 1.558 177.820 176.300 -0.063 0.000 1.063 120 M CA 1.531 56.778 55.300 -0.088 0.000 1.097 120 M CB -0.474 32.089 32.600 -0.063 0.000 1.382 120 M HN 0.345 nan 8.290 nan 0.000 0.413 121 R N -0.181 120.280 120.500 -0.065 0.000 2.335 121 R HA 0.322 4.691 4.340 0.047 0.000 0.223 121 R C 0.930 177.206 176.300 -0.040 0.000 0.940 121 R CA 0.241 56.315 56.100 -0.043 0.000 1.086 121 R CB -0.405 29.875 30.300 -0.033 0.000 1.073 121 R HN 0.425 nan 8.270 nan 0.000 0.504 122 G N 0.694 109.464 108.800 -0.050 0.000 2.557 122 G HA2 0.208 4.197 3.960 0.047 0.000 0.302 122 G HA3 0.208 4.197 3.960 0.047 0.000 0.302 122 G C -1.533 173.350 174.900 -0.028 0.000 1.311 122 G CA -1.090 43.987 45.100 -0.039 0.000 1.030 122 G HN -0.063 nan 8.290 nan 0.000 0.509 123 P HA 0.021 nan 4.420 nan 0.000 0.233 123 P C 1.094 178.385 177.300 -0.014 0.000 1.167 123 P CA 0.531 63.623 63.100 -0.014 0.000 0.770 123 P CB 0.414 32.109 31.700 -0.008 0.000 0.837 124 R N -0.963 119.527 120.500 -0.018 0.000 2.282 124 R HA 0.202 4.570 4.340 0.047 0.000 0.195 124 R C 1.675 177.962 176.300 -0.021 0.000 0.909 124 R CA 0.759 56.850 56.100 -0.014 0.000 1.039 124 R CB -0.413 29.882 30.300 -0.008 0.000 1.015 124 R HN 0.190 nan 8.270 nan 0.000 0.513 125 G N 2.161 110.942 108.800 -0.033 0.000 2.622 125 G HA2 -0.388 3.600 3.960 0.047 0.000 0.307 125 G HA3 -0.388 3.600 3.960 0.047 0.000 0.307 125 G C 0.929 175.807 174.900 -0.037 0.000 1.226 125 G CA 0.523 45.601 45.100 -0.036 0.000 0.997 125 G HN 0.223 nan 8.290 nan 0.000 0.551 126 L N 0.340 121.548 121.223 -0.026 0.000 2.043 126 L HA -0.109 4.260 4.340 0.047 0.000 0.212 126 L C 2.982 179.842 176.870 -0.016 0.000 1.075 126 L CA 2.322 57.149 54.840 -0.021 0.000 0.752 126 L CB -0.483 41.565 42.059 -0.018 0.000 0.891 126 L HN 0.544 nan 8.230 nan 0.000 0.432 127 K N -0.286 120.107 120.400 -0.012 0.000 2.283 127 K HA -0.094 4.254 4.320 0.047 0.000 0.202 127 K C 2.070 178.680 176.600 0.016 0.000 1.048 127 K CA 1.104 57.390 56.287 -0.002 0.000 0.948 127 K CB -0.128 32.371 32.500 -0.001 0.000 0.742 127 K HN 0.311 nan 8.250 nan 0.000 0.458 128 A N 0.461 123.283 122.820 0.004 0.000 2.030 128 A HA -0.006 4.342 4.320 0.047 0.000 0.215 128 A C 2.199 179.800 177.584 0.028 0.000 1.164 128 A CA 0.537 52.583 52.037 0.015 0.000 0.697 128 A CB -0.142 18.833 19.000 -0.041 0.000 0.827 128 A HN 0.025 nan 8.150 nan 0.000 0.457 129 V N -0.288 119.618 119.914 -0.013 0.000 2.270 129 V HA 0.206 4.354 4.120 0.047 0.000 0.245 129 V C 1.639 177.848 176.094 0.191 0.000 1.043 129 V CA 1.358 63.675 62.300 0.028 0.000 1.014 129 V CB -1.826 29.995 31.823 -0.004 0.000 0.645 129 V HN 1.227 nan 8.190 nan 0.000 0.447 130 G N 0.395 109.242 108.800 0.078 0.000 2.756 130 G HA2 -0.104 3.885 3.960 0.047 0.000 0.678 130 G HA3 -0.104 3.885 3.960 0.047 0.000 0.678 130 G C -2.082 172.757 174.900 -0.101 0.000 1.349 130 G CA -0.121 44.986 45.100 0.012 0.000 0.847 130 G HN 0.344 nan 8.290 nan 0.000 0.548 131 P HA 0.332 nan 4.420 nan 0.000 0.259 131 P C -0.089 176.878 177.300 -0.556 0.000 1.530 131 P CA 0.396 63.225 63.100 -0.452 0.000 1.022 131 P CB -0.086 31.290 31.700 -0.540 0.000 1.514 132 Y N -1.763 118.492 120.300 -0.076 0.000 2.588 132 Y HA 0.136 4.711 4.550 0.042 0.000 0.247 132 Y C 2.016 177.850 175.900 -0.110 0.000 1.157 132 Y CA -0.243 57.763 58.100 -0.157 0.000 1.215 132 Y CB -0.151 38.113 38.460 -0.326 0.000 1.245 132 Y HN -0.274 nan 8.280 nan 0.000 0.534 133 V N -1.527 118.446 119.914 0.098 0.000 2.667 133 V HA -0.174 3.974 4.120 0.047 0.000 0.252 133 V C 2.015 178.155 176.094 0.077 0.000 1.065 133 V CA 1.316 63.682 62.300 0.110 0.000 1.083 133 V CB -0.693 31.279 31.823 0.248 0.000 0.692 133 V HN 0.215 nan 8.190 nan 0.000 0.468 134 V N 1.468 121.430 119.914 0.080 0.000 2.261 134 V HA -0.264 3.885 4.120 0.047 0.000 0.246 134 V C 2.892 179.027 176.094 0.068 0.000 1.047 134 V CA 2.693 65.037 62.300 0.074 0.000 1.015 134 V CB -1.297 30.568 31.823 0.071 0.000 0.642 134 V HN 0.795 nan 8.190 nan 0.000 0.446 135 T N -1.849 112.765 114.554 0.099 0.000 2.915 135 T HA -0.189 4.190 4.350 0.047 0.000 0.269 135 T C 1.739 176.449 174.700 0.017 0.000 1.071 135 T CA 1.362 63.519 62.100 0.095 0.000 1.132 135 T CB -0.265 68.734 68.868 0.218 0.000 0.878 135 T HN 0.470 nan 8.240 nan 0.000 0.479 136 K N 1.004 121.365 120.400 -0.065 0.000 2.137 136 K HA 0.338 4.686 4.320 0.047 0.000 0.202 136 K C 2.596 179.147 176.600 -0.082 0.000 1.052 136 K CA 0.943 57.100 56.287 -0.217 0.000 0.961 136 K CB -0.117 31.985 32.500 -0.663 0.000 0.741 136 K HN 0.426 nan 8.250 nan 0.000 0.452 137 A N 1.754 124.579 122.820 0.009 0.000 2.095 137 A HA 0.103 4.452 4.320 0.047 0.000 0.212 137 A C 1.179 178.802 177.584 0.065 0.000 1.162 137 A CA -0.206 51.880 52.037 0.081 0.000 0.753 137 A CB -0.331 18.749 19.000 0.134 0.000 0.840 137 A HN 0.310 nan 8.150 nan 0.000 0.468 138 M N -1.303 118.328 119.600 0.052 0.000 2.249 138 M HA 0.456 4.965 4.480 0.047 0.000 0.340 138 M C 0.924 177.254 176.300 0.049 0.000 1.166 138 M CA 0.471 55.801 55.300 0.050 0.000 1.115 138 M CB 0.547 33.175 32.600 0.048 0.000 1.606 138 M HN 0.066 nan 8.290 nan 0.000 0.448 139 A N 2.468 125.318 122.820 0.051 0.000 2.024 139 A HA -0.124 4.224 4.320 0.047 0.000 0.220 139 A C 2.068 179.686 177.584 0.057 0.000 1.164 139 A CA 2.068 54.138 52.037 0.053 0.000 0.643 139 A CB -0.992 18.039 19.000 0.052 0.000 0.806 139 A HN 1.029 nan 8.150 nan 0.000 0.451 140 S N -0.828 114.906 115.700 0.057 0.000 2.631 140 S HA 0.267 4.765 4.470 0.047 0.000 0.217 140 S C 1.691 176.324 174.600 0.056 0.000 0.958 140 S CA 0.627 58.866 58.200 0.065 0.000 0.920 140 S CB -0.454 62.788 63.200 0.071 0.000 0.776 140 S HN 0.616 nan 8.310 nan 0.000 0.517 141 G N 2.251 111.079 108.800 0.046 0.000 2.513 141 G HA2 -0.228 3.761 3.960 0.047 0.000 0.219 141 G HA3 -0.228 3.761 3.960 0.047 0.000 0.219 141 G C 1.318 176.243 174.900 0.042 0.000 1.160 141 G CA 1.265 46.386 45.100 0.035 0.000 0.767 141 G HN 0.486 nan 8.290 nan 0.000 0.571 142 V N 1.643 121.587 119.914 0.050 0.000 2.332 142 V HA -0.217 3.931 4.120 0.047 0.000 0.248 142 V C 3.250 179.384 176.094 0.067 0.000 1.055 142 V CA 2.534 64.870 62.300 0.060 0.000 1.038 142 V CB -0.390 31.468 31.823 0.060 0.000 0.651 142 V HN 0.653 nan 8.190 nan 0.000 0.450 143 S N 0.436 116.172 115.700 0.061 0.000 2.388 143 S HA 0.018 4.517 4.470 0.047 0.000 0.223 143 S C 2.131 176.764 174.600 0.056 0.000 1.034 143 S CA 0.929 59.161 58.200 0.053 0.000 0.963 143 S CB -0.371 62.861 63.200 0.053 0.000 0.827 143 S HN 0.523 nan 8.310 nan 0.000 0.481 144 A N 0.984 123.834 122.820 0.051 0.000 1.902 144 A HA -0.072 4.276 4.320 0.047 0.000 0.217 144 A C 2.329 179.929 177.584 0.027 0.000 1.181 144 A CA 1.578 53.635 52.037 0.032 0.000 0.623 144 A CB -1.486 17.527 19.000 0.021 0.000 0.818 144 A HN 0.693 nan 8.150 nan 0.000 0.443 145 C N -0.558 118.770 119.300 0.046 0.000 2.522 145 C HA 0.204 4.692 4.460 0.047 0.000 0.271 145 C C 2.271 177.362 174.990 0.168 0.000 1.425 145 C CA 0.356 59.410 59.018 0.061 0.000 1.751 145 C CB -1.319 26.452 27.740 0.051 0.000 1.775 145 C HN 0.559 nan 8.230 nan 0.000 0.557 146 L N -0.113 121.225 121.223 0.192 0.000 2.362 146 L HA 0.139 4.508 4.340 0.047 0.000 0.204 146 L C 2.798 179.837 176.870 0.282 0.000 1.060 146 L CA 1.113 56.145 54.840 0.320 0.000 0.827 146 L CB -1.236 40.933 42.059 0.183 0.000 1.027 146 L HN 0.189 nan 8.230 nan 0.000 0.474 147 A N 0.197 123.102 122.820 0.141 0.000 1.972 147 A HA -0.151 4.198 4.320 0.047 0.000 0.219 147 A C 2.290 179.943 177.584 0.115 0.000 1.169 147 A CA 2.213 54.320 52.037 0.115 0.000 0.635 147 A CB -0.667 18.374 19.000 0.068 0.000 0.810 147 A HN 0.364 nan 8.150 nan 0.000 0.446 148 T N 0.324 114.921 114.554 0.071 0.000 2.698 148 T HA -0.043 4.336 4.350 0.047 0.000 0.260 148 T C -0.045 174.664 174.700 0.015 0.000 1.044 148 T CA 1.485 63.596 62.100 0.019 0.000 1.149 148 T CB -0.986 67.842 68.868 -0.066 0.000 0.864 148 T HN 0.495 nan 8.240 nan 0.000 0.419 149 P HA 0.013 nan 4.420 nan 0.000 0.219 149 P C 0.806 178.026 177.300 -0.132 0.000 1.150 149 P CA 1.019 64.069 63.100 -0.084 0.000 0.814 149 P CB -0.250 31.399 31.700 -0.086 0.000 0.787 150 F N 0.742 120.710 119.950 0.029 0.000 2.804 150 F HA 0.144 4.698 4.527 0.044 0.000 0.303 150 F C 1.019 176.842 175.800 0.038 0.000 1.154 150 F CA 0.213 58.227 58.000 0.023 0.000 1.401 150 F CB -0.563 38.377 39.000 -0.101 0.000 1.106 150 F HN -0.149 nan 8.300 nan 0.000 0.568 151 K N 0.377 120.856 120.400 0.132 0.000 3.096 151 K HA -0.202 4.147 4.320 0.047 0.000 0.266 151 K C -0.403 176.224 176.600 0.044 0.000 1.043 151 K CA 0.239 56.553 56.287 0.045 0.000 0.758 151 K CB -2.105 30.349 32.500 -0.076 0.000 1.260 151 K HN 0.152 nan 8.250 nan 0.000 0.481 152 I N 1.073 121.735 120.570 0.155 0.000 2.496 152 I HA 0.052 4.250 4.170 0.047 0.000 0.285 152 I C 1.869 178.161 176.117 0.292 0.000 1.080 152 I CA 0.285 61.693 61.300 0.179 0.000 1.404 152 I CB 0.513 38.609 38.000 0.160 0.000 1.403 152 I HN 0.248 nan 8.210 nan 0.000 0.539 153 H N 3.099 122.200 119.070 0.051 0.000 3.046 153 H HA 0.181 4.765 4.556 0.047 0.000 0.262 153 H C 1.350 176.691 175.328 0.022 0.000 1.044 153 H CA 0.035 56.100 56.048 0.028 0.000 1.209 153 H CB 1.450 31.224 29.762 0.020 0.000 1.507 153 H HN 0.774 nan 8.280 nan 0.000 0.507 154 G N 1.178 110.061 108.800 0.139 0.000 2.873 154 G HA2 0.190 4.179 3.960 0.047 0.000 0.170 154 G HA3 0.190 4.179 3.960 0.047 0.000 0.170 154 G C 0.214 175.128 174.900 0.024 0.000 1.608 154 G CA 0.121 45.259 45.100 0.064 0.000 1.084 154 G HN 0.109 nan 8.290 nan 0.000 0.563 155 V N -0.670 119.227 119.914 -0.028 0.000 2.843 155 V HA 0.467 4.616 4.120 0.047 0.000 0.305 155 V C -0.221 175.773 176.094 -0.166 0.000 1.065 155 V CA -0.396 61.841 62.300 -0.105 0.000 1.116 155 V CB 1.185 32.870 31.823 -0.231 0.000 0.968 155 V HN 0.710 nan 8.190 nan 0.000 0.487 156 N N 3.154 121.747 118.700 -0.178 0.000 2.629 156 N HA 0.486 5.254 4.740 0.047 0.000 0.277 156 N C -1.247 174.262 175.510 -0.002 0.000 1.188 156 N CA -0.568 52.413 53.050 -0.114 0.000 0.835 156 N CB 1.122 39.611 38.487 0.004 0.000 1.420 156 N HN 1.006 nan 8.380 nan 0.000 0.542 157 Y N -0.989 119.330 120.300 0.032 0.000 2.814 157 Y HA 0.666 5.242 4.550 0.044 0.000 0.348 157 Y C -1.399 174.517 175.900 0.028 0.000 1.245 157 Y CA -1.178 56.938 58.100 0.027 0.000 1.086 157 Y CB 0.206 38.679 38.460 0.021 0.000 1.373 157 Y HN 0.094 nan 8.280 nan 0.000 0.451 158 S N 1.882 117.790 115.700 0.346 0.000 2.503 158 S HA 0.755 5.254 4.470 0.047 0.000 0.301 158 S C -1.014 173.722 174.600 0.226 0.000 1.087 158 S CA -0.751 57.584 58.200 0.225 0.000 1.042 158 S CB 1.149 64.427 63.200 0.130 0.000 1.043 158 S HN 0.505 nan 8.310 nan 0.000 0.489 159 I N 2.200 122.882 120.570 0.186 0.000 2.377 159 I HA 0.478 4.676 4.170 0.047 0.000 0.293 159 I C 0.119 176.303 176.117 0.110 0.000 0.987 159 I CA -0.253 61.130 61.300 0.139 0.000 1.185 159 I CB 1.526 39.621 38.000 0.159 0.000 1.341 159 I HN 0.498 nan 8.210 nan 0.000 0.455 160 S N 3.605 119.355 115.700 0.083 0.000 2.594 160 S HA 0.589 5.087 4.470 0.047 0.000 0.296 160 S C -0.272 174.380 174.600 0.087 0.000 1.124 160 S CA -0.412 57.839 58.200 0.086 0.000 1.011 160 S CB 0.948 64.190 63.200 0.071 0.000 1.016 160 S HN 0.677 nan 8.310 nan 0.000 0.485 161 S N 2.827 118.603 115.700 0.127 0.000 2.612 161 S HA 0.649 5.147 4.470 0.047 0.000 0.203 161 S C 0.593 175.278 174.600 0.141 0.000 0.965 161 S CA -0.082 58.209 58.200 0.150 0.000 1.157 161 S CB 0.035 63.400 63.200 0.275 0.000 1.526 161 S HN 1.743 nan 8.310 nan 0.000 0.423 162 A N 0.541 123.422 122.820 0.102 0.000 5.295 162 A HA -0.321 4.028 4.320 0.047 0.000 0.313 162 A C 1.423 179.025 177.584 0.029 0.000 1.912 162 A CA 1.074 53.150 52.037 0.065 0.000 0.714 162 A CB -1.960 17.080 19.000 0.066 0.000 1.319 162 A HN 1.282 nan 8.150 nan 0.000 0.375 163 C N 0.485 119.779 119.300 -0.011 0.000 2.509 163 C HA 0.526 5.014 4.460 0.047 0.000 0.301 163 C C 2.020 177.022 174.990 0.021 0.000 1.317 163 C CA 0.785 59.818 59.018 0.025 0.000 1.667 163 C CB -1.821 25.972 27.740 0.089 0.000 1.717 163 C HN 1.415 nan 8.230 nan 0.000 0.595 164 A N -0.202 122.623 122.820 0.009 0.000 2.600 164 A HA 0.147 4.495 4.320 0.047 0.000 0.252 164 A C 1.936 179.520 177.584 -0.000 0.000 1.200 164 A CA 0.857 52.850 52.037 -0.073 0.000 0.981 164 A CB -0.488 18.459 19.000 -0.089 0.000 1.207 164 A HN 0.491 nan 8.150 nan 0.000 0.577 165 T N 0.132 114.736 114.554 0.084 0.000 2.597 165 T HA -0.260 4.119 4.350 0.047 0.000 0.267 165 T C 2.097 176.838 174.700 0.069 0.000 1.053 165 T CA 2.859 65.031 62.100 0.120 0.000 1.165 165 T CB -0.968 67.955 68.868 0.092 0.000 0.863 165 T HN 0.851 nan 8.240 nan 0.000 0.427 166 S N 1.667 117.372 115.700 0.008 0.000 2.474 166 S HA 0.276 4.775 4.470 0.047 0.000 0.235 166 S C 2.364 176.923 174.600 -0.069 0.000 0.997 166 S CA 0.760 58.945 58.200 -0.025 0.000 0.949 166 S CB -0.755 62.418 63.200 -0.045 0.000 0.766 166 S HN 0.850 nan 8.310 nan 0.000 0.517 167 A N 1.672 124.428 122.820 -0.108 0.000 1.898 167 A HA 0.041 4.389 4.320 0.047 0.000 0.214 167 A C 1.926 179.423 177.584 -0.144 0.000 1.183 167 A CA 1.265 53.201 52.037 -0.168 0.000 0.622 167 A CB -1.051 17.801 19.000 -0.247 0.000 0.824 167 A HN 0.682 nan 8.150 nan 0.000 0.444 168 H N -1.784 117.293 119.070 0.011 0.000 2.457 168 H HA -0.110 4.473 4.556 0.044 0.000 0.294 168 H C 2.119 177.429 175.328 -0.030 0.000 1.064 168 H CA 1.163 57.248 56.048 0.062 0.000 1.330 168 H CB -0.115 29.712 29.762 0.109 0.000 1.395 168 H HN 0.532 nan 8.280 nan 0.000 0.541 169 C N 0.037 119.380 119.300 0.071 0.000 2.446 169 C HA -0.103 4.385 4.460 0.047 0.000 0.277 169 C C 2.654 177.596 174.990 -0.080 0.000 1.275 169 C CA 0.747 59.778 59.018 0.020 0.000 1.727 169 C CB -0.707 27.041 27.740 0.012 0.000 2.010 169 C HN 0.533 nan 8.230 nan 0.000 0.486 170 I N 0.875 121.358 120.570 -0.145 0.000 2.252 170 I HA -0.075 4.124 4.170 0.047 0.000 0.245 170 I C 2.713 178.622 176.117 -0.348 0.000 1.102 170 I CA 1.695 62.870 61.300 -0.208 0.000 1.385 170 I CB -0.897 36.984 38.000 -0.198 0.000 1.064 170 I HN 0.432 nan 8.210 nan 0.000 0.414 171 G N 0.551 108.982 108.800 -0.616 0.000 2.440 171 G HA2 -0.318 3.670 3.960 0.047 0.000 0.218 171 G HA3 -0.318 3.670 3.960 0.047 0.000 0.218 171 G C 1.409 175.891 174.900 -0.696 0.000 1.154 171 G CA 1.197 45.449 45.100 -1.415 0.000 0.767 171 G HN 0.336 nan 8.290 nan 0.000 0.552 172 N N 0.471 119.006 118.700 -0.275 0.000 2.244 172 N HA 0.043 4.811 4.740 0.047 0.000 0.183 172 N C 2.404 177.892 175.510 -0.037 0.000 1.016 172 N CA 1.227 54.269 53.050 -0.015 0.000 0.866 172 N CB -0.188 38.362 38.487 0.107 0.000 0.980 172 N HN 0.274 nan 8.380 nan 0.000 0.430 173 A N -0.213 122.544 122.820 -0.106 0.000 1.902 173 A HA -0.076 4.272 4.320 0.047 0.000 0.217 173 A C 2.301 179.821 177.584 -0.106 0.000 1.181 173 A CA 1.237 53.207 52.037 -0.111 0.000 0.623 173 A CB -0.811 18.105 19.000 -0.141 0.000 0.818 173 A HN 0.151 nan 8.150 nan 0.000 0.443 174 V N 0.294 120.128 119.914 -0.134 0.000 2.295 174 V HA -0.289 3.860 4.120 0.047 0.000 0.246 174 V C 2.379 178.453 176.094 -0.032 0.000 1.049 174 V CA 2.345 64.589 62.300 -0.094 0.000 1.024 174 V CB -0.875 30.881 31.823 -0.112 0.000 0.648 174 V HN 0.652 nan 8.190 nan 0.000 0.447 175 E N -0.647 119.553 120.200 -0.000 0.000 2.204 175 E HA -0.238 4.141 4.350 0.047 0.000 0.195 175 E C 2.347 178.964 176.600 0.029 0.000 0.990 175 E CA 0.897 57.327 56.400 0.050 0.000 0.821 175 E CB -0.124 29.638 29.700 0.103 0.000 0.750 175 E HN 0.532 nan 8.360 nan 0.000 0.477 176 Q N 0.188 119.992 119.800 0.008 0.000 2.119 176 Q HA -0.115 4.253 4.340 0.047 0.000 0.201 176 Q C 2.202 178.190 176.000 -0.019 0.000 0.972 176 Q CA 0.950 56.753 55.803 -0.000 0.000 0.847 176 Q CB -0.103 28.621 28.738 -0.023 0.000 0.903 176 Q HN 0.297 nan 8.270 nan 0.000 0.433 177 I N 0.902 121.450 120.570 -0.037 0.000 2.286 177 I HA -0.252 3.946 4.170 0.047 0.000 0.245 177 I C 2.353 178.459 176.117 -0.018 0.000 1.104 177 I CA 1.184 62.459 61.300 -0.043 0.000 1.397 177 I CB -0.231 37.733 38.000 -0.060 0.000 1.072 177 I HN 0.191 nan 8.210 nan 0.000 0.417 178 Q N -0.158 119.640 119.800 -0.003 0.000 2.124 178 Q HA -0.135 4.233 4.340 0.047 0.000 0.202 178 Q C 2.058 178.066 176.000 0.014 0.000 0.977 178 Q CA 1.246 57.055 55.803 0.011 0.000 0.850 178 Q CB -0.229 28.526 28.738 0.028 0.000 0.901 178 Q HN 0.469 nan 8.270 nan 0.000 0.429 179 L N -0.240 120.992 121.223 0.016 0.000 2.610 179 L HA 0.071 4.439 4.340 0.047 0.000 0.232 179 L C 1.101 177.977 176.870 0.010 0.000 1.149 179 L CA 0.320 55.171 54.840 0.018 0.000 0.872 179 L CB -0.355 41.719 42.059 0.025 0.000 0.992 179 L HN 0.418 nan 8.230 nan 0.000 0.447 180 G N 0.357 109.159 108.800 0.002 0.000 2.187 180 G HA2 -0.357 3.632 3.960 0.047 0.000 0.261 180 G HA3 -0.357 3.632 3.960 0.047 0.000 0.261 180 G C 1.023 175.920 174.900 -0.004 0.000 1.000 180 G CA 0.821 45.919 45.100 -0.002 0.000 0.718 180 G HN 0.410 nan 8.290 nan 0.000 0.519 181 K N -0.975 119.422 120.400 -0.004 0.000 2.186 181 K HA 0.104 4.453 4.320 0.047 0.000 0.202 181 K C 1.121 177.710 176.600 -0.018 0.000 1.052 181 K CA 0.873 57.158 56.287 -0.002 0.000 0.965 181 K CB 0.060 32.566 32.500 0.011 0.000 0.746 181 K HN 0.440 nan 8.250 nan 0.000 0.457 182 Q N -0.297 119.479 119.800 -0.040 0.000 2.423 182 Q HA 0.142 4.510 4.340 0.047 0.000 0.278 182 Q C -0.540 175.388 176.000 -0.119 0.000 1.097 182 Q CA -0.369 55.390 55.803 -0.074 0.000 0.809 182 Q CB 1.997 30.685 28.738 -0.083 0.000 1.391 182 Q HN -0.046 nan 8.270 nan 0.000 0.428 183 D N 0.299 120.587 120.400 -0.187 0.000 2.262 183 D HA 0.261 4.929 4.640 0.047 0.000 0.212 183 D C 0.281 176.352 176.300 -0.382 0.000 0.964 183 D CA 0.892 54.696 54.000 -0.326 0.000 0.875 183 D CB 1.131 41.599 40.800 -0.555 0.000 0.996 183 D HN 0.373 nan 8.370 nan 0.000 0.497 184 I N 0.585 120.954 120.570 -0.334 0.000 2.619 184 I HA 0.277 4.475 4.170 0.047 0.000 0.292 184 I C -1.215 174.701 176.117 -0.335 0.000 1.100 184 I CA -0.787 60.293 61.300 -0.367 0.000 1.043 184 I CB 3.331 41.074 38.000 -0.428 0.000 1.239 184 I HN -0.413 nan 8.210 nan 0.000 0.420 185 V N 5.626 125.305 119.914 -0.391 0.000 2.612 185 V HA 0.370 4.519 4.120 0.047 0.000 0.301 185 V C -0.787 175.085 176.094 -0.369 0.000 1.059 185 V CA -0.585 61.540 62.300 -0.292 0.000 0.886 185 V CB 1.764 33.476 31.823 -0.184 0.000 1.007 185 V HN 0.386 nan 8.190 nan 0.000 0.426 186 F N 3.510 123.358 119.950 -0.169 0.000 2.445 186 F HA 0.686 5.241 4.527 0.047 0.000 0.359 186 F C 0.776 176.473 175.800 -0.173 0.000 1.101 186 F CA 0.059 57.941 58.000 -0.198 0.000 1.177 186 F CB 1.077 39.920 39.000 -0.262 0.000 1.110 186 F HN 0.587 nan 8.300 nan 0.000 0.522 187 A N 2.472 125.274 122.820 -0.031 0.000 2.380 187 A HA 0.968 5.317 4.320 0.047 0.000 0.315 187 A C 0.087 177.634 177.584 -0.061 0.000 1.101 187 A CA 0.052 52.054 52.037 -0.060 0.000 0.771 187 A CB 1.520 20.458 19.000 -0.103 0.000 1.287 187 A HN 1.072 nan 8.150 nan 0.000 0.436 188 G N -0.723 108.046 108.800 -0.052 0.000 2.439 188 G HA2 0.669 4.657 3.960 0.047 0.000 0.186 188 G HA3 0.669 4.657 3.960 0.047 0.000 0.186 188 G C -0.077 174.808 174.900 -0.025 0.000 1.260 188 G CA 0.451 45.519 45.100 -0.054 0.000 1.020 188 G HN 2.454 nan 8.290 nan 0.000 0.470 189 G N -2.110 106.681 108.800 -0.015 0.000 2.340 189 G HA2 0.828 4.817 3.960 0.047 0.000 0.299 189 G HA3 0.828 4.817 3.960 0.047 0.000 0.299 189 G C -0.434 174.489 174.900 0.037 0.000 1.291 189 G CA 0.838 45.948 45.100 0.016 0.000 0.841 189 G HN 2.230 nan 8.290 nan 0.000 0.500 190 G N -1.317 107.520 108.800 0.063 0.000 2.677 190 G HA2 0.678 4.666 3.960 0.047 0.000 0.291 190 G HA3 0.678 4.666 3.960 0.047 0.000 0.291 190 G C -2.000 172.965 174.900 0.109 0.000 1.435 190 G CA -0.227 44.940 45.100 0.112 0.000 0.826 190 G HN 0.724 nan 8.290 nan 0.000 0.491 191 E N -0.405 119.893 120.200 0.163 0.000 2.321 191 E HA 0.372 4.751 4.350 0.047 0.000 0.281 191 E C -0.306 176.408 176.600 0.189 0.000 0.910 191 E CA -0.686 55.788 56.400 0.124 0.000 0.770 191 E CB 1.655 31.396 29.700 0.069 0.000 1.225 191 E HN 0.717 nan 8.360 nan 0.000 0.417 192 E N 3.117 123.381 120.200 0.107 0.000 2.345 192 E HA 0.429 4.807 4.350 0.047 0.000 0.259 192 E C -0.841 175.801 176.600 0.069 0.000 1.117 192 E CA -0.834 55.617 56.400 0.084 0.000 0.913 192 E CB 1.162 30.866 29.700 0.007 0.000 1.057 192 E HN 0.256 nan 8.360 nan 0.000 0.432 193 L N 2.337 123.574 121.223 0.023 0.000 2.343 193 L HA 0.451 4.819 4.340 0.047 0.000 0.278 193 L C -1.327 175.555 176.870 0.020 0.000 0.996 193 L CA -0.372 54.431 54.840 -0.063 0.000 0.831 193 L CB 0.809 42.657 42.059 -0.353 0.000 1.232 193 L HN 0.913 nan 8.230 nan 0.000 0.413 194 C N 2.235 121.609 119.300 0.124 0.000 3.241 194 C HA 0.413 4.902 4.460 0.047 0.000 0.348 194 C C 1.082 176.157 174.990 0.142 0.000 1.180 194 C CA -1.055 58.038 59.018 0.126 0.000 1.273 194 C CB 0.596 28.279 27.740 -0.095 0.000 1.620 194 C HN 1.053 nan 8.230 nan 0.000 0.510 195 W N 1.105 122.537 121.300 0.220 0.000 2.374 195 W HA -0.022 4.694 4.660 0.093 0.000 0.288 195 W C 1.057 177.654 176.519 0.130 0.000 1.218 195 W CA 1.860 59.297 57.345 0.154 0.000 1.245 195 W CB -1.043 28.466 29.460 0.081 0.000 1.126 195 W HN 0.891 nan 8.180 nan 0.000 0.545 196 E N 0.908 120.459 120.200 -1.083 0.000 2.114 196 E HA -0.292 4.087 4.350 0.047 0.000 0.199 196 E C 2.335 178.778 176.600 -0.261 0.000 1.008 196 E CA 3.083 58.882 56.400 -1.002 0.000 0.810 196 E CB -0.659 28.499 29.700 -0.902 0.000 0.739 196 E HN 0.461 nan 8.360 nan 0.000 0.456 197 M N -0.720 118.822 119.600 -0.097 0.000 2.412 197 M HA 0.146 4.654 4.480 0.047 0.000 0.263 197 M C 2.091 178.551 176.300 0.266 0.000 1.122 197 M CA 1.340 56.691 55.300 0.085 0.000 1.179 197 M CB 0.153 32.829 32.600 0.127 0.000 1.335 197 M HN 0.095 nan 8.290 nan 0.000 0.465 198 A N 0.445 123.446 122.820 0.301 0.000 1.972 198 A HA -0.192 4.157 4.320 0.047 0.000 0.219 198 A C 2.365 180.149 177.584 0.334 0.000 1.169 198 A CA 1.635 53.903 52.037 0.385 0.000 0.635 198 A CB -1.704 17.487 19.000 0.319 0.000 0.810 198 A HN 0.894 nan 8.150 nan 0.000 0.446 199 C N -0.684 118.788 119.300 0.287 0.000 2.432 199 C HA 0.013 4.502 4.460 0.047 0.000 0.280 199 C C 2.074 177.169 174.990 0.176 0.000 1.353 199 C CA 1.095 60.266 59.018 0.253 0.000 1.766 199 C CB -1.364 26.589 27.740 0.355 0.000 1.924 199 C HN 0.641 nan 8.230 nan 0.000 0.509 200 E N -0.178 120.100 120.200 0.130 0.000 2.274 200 E HA 0.005 4.384 4.350 0.047 0.000 0.194 200 E C 1.626 178.192 176.600 -0.057 0.000 0.996 200 E CA 1.129 57.529 56.400 0.001 0.000 0.840 200 E CB -0.171 29.474 29.700 -0.093 0.000 0.772 200 E HN 0.814 nan 8.360 nan 0.000 0.491 201 F N 0.573 120.586 119.950 0.106 0.000 2.270 201 F HA -0.075 4.476 4.527 0.040 0.000 0.295 201 F C 2.167 177.984 175.800 0.029 0.000 1.087 201 F CA 0.695 58.752 58.000 0.096 0.000 1.365 201 F CB 0.142 39.174 39.000 0.053 0.000 1.056 201 F HN -0.041 nan 8.300 nan 0.000 0.506 202 D N 0.442 120.963 120.400 0.202 0.000 2.117 202 D HA -0.152 4.517 4.640 0.047 0.000 0.197 202 D C 2.255 178.605 176.300 0.083 0.000 0.987 202 D CA 1.285 55.347 54.000 0.104 0.000 0.829 202 D CB -0.230 40.630 40.800 0.099 0.000 0.961 202 D HN 0.156 nan 8.370 nan 0.000 0.460 203 A N 0.700 123.570 122.820 0.084 0.000 2.024 203 A HA -0.133 4.216 4.320 0.047 0.000 0.220 203 A C 2.175 179.787 177.584 0.045 0.000 1.164 203 A CA 1.807 53.878 52.037 0.056 0.000 0.643 203 A CB -0.762 18.267 19.000 0.048 0.000 0.806 203 A HN 0.532 nan 8.150 nan 0.000 0.451 204 M N -3.144 116.493 119.600 0.060 0.000 2.419 204 M HA 0.471 4.980 4.480 0.047 0.000 0.252 204 M C 0.961 177.309 176.300 0.081 0.000 1.143 204 M CA 0.601 55.935 55.300 0.057 0.000 0.985 204 M CB 0.066 32.696 32.600 0.051 0.000 1.489 204 M HN 0.573 nan 8.290 nan 0.000 0.484 205 G N 0.979 109.824 108.800 0.075 0.000 2.179 205 G HA2 -0.309 3.680 3.960 0.047 0.000 0.257 205 G HA3 -0.309 3.680 3.960 0.047 0.000 0.257 205 G C 0.798 175.744 174.900 0.077 0.000 1.010 205 G CA 0.492 45.630 45.100 0.063 0.000 0.736 205 G HN 0.797 nan 8.290 nan 0.000 0.513 206 A N -1.019 121.867 122.820 0.110 0.000 2.072 206 A HA 0.606 4.955 4.320 0.047 0.000 0.216 206 A C 1.327 178.774 177.584 -0.228 0.000 1.156 206 A CA 0.824 52.922 52.037 0.102 0.000 0.701 206 A CB 0.106 19.335 19.000 0.382 0.000 0.816 206 A HN 0.658 nan 8.150 nan 0.000 0.458 207 L N -0.214 120.859 121.223 -0.251 0.000 2.360 207 L HA 0.360 4.728 4.340 0.047 0.000 0.271 207 L C 0.722 177.512 176.870 -0.132 0.000 1.057 207 L CA -0.587 54.041 54.840 -0.352 0.000 0.803 207 L CB 1.507 43.406 42.059 -0.267 0.000 1.207 207 L HN 0.150 nan 8.230 nan 0.000 0.445 208 S N -0.030 115.619 115.700 -0.084 0.000 2.549 208 S HA 0.178 4.677 4.470 0.047 0.000 0.279 208 S C 0.716 175.317 174.600 0.002 0.000 1.321 208 S CA 0.149 58.367 58.200 0.030 0.000 1.054 208 S CB 0.516 63.779 63.200 0.105 0.000 0.899 208 S HN 0.825 nan 8.310 nan 0.000 0.497 209 T N 1.323 115.875 114.554 -0.004 0.000 3.041 209 T HA 0.314 4.692 4.350 0.047 0.000 0.276 209 T C 0.734 175.357 174.700 -0.127 0.000 0.948 209 T CA -0.518 61.529 62.100 -0.089 0.000 0.885 209 T CB 0.038 68.849 68.868 -0.096 0.000 1.175 209 T HN 0.573 nan 8.240 nan 0.000 0.529 210 K N 0.763 121.071 120.400 -0.154 0.000 2.404 210 K HA 0.215 4.563 4.320 0.047 0.000 0.194 210 K C -0.399 175.814 176.600 -0.646 0.000 1.023 210 K CA 0.199 56.242 56.287 -0.406 0.000 1.094 210 K CB 0.100 32.275 32.500 -0.543 0.000 0.841 210 K HN 0.542 nan 8.250 nan 0.000 0.523 211 Y N 0.159 120.453 120.300 -0.009 0.000 2.715 211 Y HA 0.233 4.811 4.550 0.046 0.000 0.255 211 Y C 1.045 176.965 175.900 0.033 0.000 1.139 211 Y CA -0.632 57.477 58.100 0.013 0.000 1.151 211 Y CB 0.122 38.597 38.460 0.024 0.000 1.201 211 Y HN -0.034 nan 8.280 nan 0.000 0.556 212 N N 0.685 119.442 118.700 0.095 0.000 2.289 212 N HA -0.157 4.611 4.740 0.047 0.000 0.184 212 N C 0.854 176.484 175.510 0.200 0.000 1.016 212 N CA 1.413 54.556 53.050 0.154 0.000 0.872 212 N CB 0.081 38.625 38.487 0.095 0.000 0.973 212 N HN 0.459 nan 8.380 nan 0.000 0.433 213 D N -0.210 120.261 120.400 0.118 0.000 2.277 213 D HA -0.027 4.641 4.640 0.047 0.000 0.208 213 D C 0.497 176.849 176.300 0.087 0.000 0.962 213 D CA 0.888 54.933 54.000 0.074 0.000 0.865 213 D CB 0.076 40.896 40.800 0.034 0.000 0.939 213 D HN 0.316 nan 8.370 nan 0.000 0.510 214 T N -2.080 112.555 114.554 0.134 0.000 3.317 214 T HA 0.340 4.718 4.350 0.047 0.000 0.361 214 T C -2.336 172.454 174.700 0.149 0.000 1.499 214 T CA -1.721 60.456 62.100 0.129 0.000 1.529 214 T CB 1.920 70.868 68.868 0.134 0.000 0.997 214 T HN -0.275 nan 8.240 nan 0.000 0.624 215 P HA -0.156 nan 4.420 nan 0.000 0.216 215 P C 1.366 178.725 177.300 0.099 0.000 1.154 215 P CA 1.290 64.481 63.100 0.151 0.000 0.865 215 P CB 0.145 31.954 31.700 0.182 0.000 0.789 216 E N -0.732 119.513 120.200 0.075 0.000 2.472 216 E HA -0.126 4.252 4.350 0.047 0.000 0.200 216 E C 1.215 177.815 176.600 -0.001 0.000 1.046 216 E CA 0.656 57.079 56.400 0.038 0.000 0.871 216 E CB -0.159 29.561 29.700 0.033 0.000 0.806 216 E HN 0.307 nan 8.360 nan 0.000 0.533 217 K N -0.505 119.888 120.400 -0.011 0.000 2.358 217 K HA 0.222 4.570 4.320 0.047 0.000 0.200 217 K C 1.585 178.009 176.600 -0.293 0.000 1.030 217 K CA 0.280 56.501 56.287 -0.110 0.000 1.097 217 K CB 0.797 33.257 32.500 -0.067 0.000 0.862 217 K HN -0.004 nan 8.250 nan 0.000 0.534 218 A N 1.361 124.097 122.820 -0.139 0.000 1.877 218 A HA -0.070 4.278 4.320 0.047 0.000 0.216 218 A C 1.495 178.979 177.584 -0.165 0.000 1.186 218 A CA 1.219 53.177 52.037 -0.131 0.000 0.620 218 A CB -0.237 18.821 19.000 0.096 0.000 0.822 218 A HN 0.160 nan 8.150 nan 0.000 0.443 219 S N 0.534 116.183 115.700 -0.085 0.000 2.405 219 S HA 0.391 4.890 4.470 0.047 0.000 0.291 219 S C 0.264 174.795 174.600 -0.115 0.000 1.137 219 S CA -0.559 57.603 58.200 -0.063 0.000 1.061 219 S CB -0.252 62.937 63.200 -0.020 0.000 1.001 219 S HN 0.486 nan 8.310 nan 0.000 0.507 220 R N 2.557 122.978 120.500 -0.132 0.000 2.674 220 R HA 0.241 4.610 4.340 0.047 0.000 0.270 220 R C -0.610 175.617 176.300 -0.121 0.000 1.492 220 R CA -0.671 55.352 56.100 -0.129 0.000 1.624 220 R CB -0.586 29.612 30.300 -0.169 0.000 1.307 220 R HN 0.338 nan 8.270 nan 0.000 0.683 221 T N 1.652 116.087 114.554 -0.198 0.000 2.905 221 T HA -0.081 4.298 4.350 0.047 0.000 0.299 221 T C 0.237 174.723 174.700 -0.357 0.000 1.024 221 T CA 0.887 62.740 62.100 -0.411 0.000 1.151 221 T CB -0.158 68.309 68.868 -0.668 0.000 0.987 221 T HN 0.670 nan 8.240 nan 0.000 0.535 222 Y N -1.580 118.727 120.300 0.012 0.000 4.894 222 Y HA -0.267 4.313 4.550 0.049 0.000 0.270 222 Y C 0.837 176.738 175.900 0.002 0.000 0.930 222 Y CA 0.505 58.611 58.100 0.010 0.000 1.814 222 Y CB -1.516 36.950 38.460 0.010 0.000 1.235 222 Y HN 0.697 nan 8.280 nan 0.000 0.480 223 D N 1.067 121.524 120.400 0.095 0.000 2.382 223 D HA 0.479 5.147 4.640 0.047 0.000 0.245 223 D C 1.162 177.476 176.300 0.022 0.000 1.120 223 D CA 0.787 54.826 54.000 0.064 0.000 0.890 223 D CB 1.392 42.217 40.800 0.042 0.000 1.201 223 D HN 0.252 nan 8.370 nan 0.000 0.433 224 A N 3.208 126.001 122.820 -0.046 0.000 2.076 224 A HA -0.189 4.159 4.320 0.047 0.000 0.220 224 A C 1.092 178.433 177.584 -0.404 0.000 1.160 224 A CA 1.435 53.331 52.037 -0.236 0.000 0.653 224 A CB -0.581 18.206 19.000 -0.354 0.000 0.801 224 A HN 0.794 nan 8.150 nan 0.000 0.455 225 H N -0.811 118.316 119.070 0.094 0.000 2.469 225 H HA 0.192 4.776 4.556 0.047 0.000 0.286 225 H C 0.539 175.973 175.328 0.177 0.000 1.106 225 H CA -0.354 55.778 56.048 0.141 0.000 1.055 225 H CB 0.099 29.971 29.762 0.183 0.000 1.618 225 H HN 0.593 nan 8.280 nan 0.000 0.559 226 R N 1.499 122.087 120.500 0.146 0.000 2.694 226 R HA 0.030 4.398 4.340 0.047 0.000 0.268 226 R C -0.533 175.870 176.300 0.172 0.000 1.061 226 R CA 0.314 56.484 56.100 0.116 0.000 1.133 226 R CB 0.509 30.835 30.300 0.043 0.000 1.020 226 R HN 0.243 nan 8.270 nan 0.000 0.475 227 D N 0.388 120.902 120.400 0.190 0.000 3.007 227 D HA 0.231 4.899 4.640 0.047 0.000 0.363 227 D C -0.077 176.293 176.300 0.116 0.000 1.474 227 D CA 0.059 54.157 54.000 0.163 0.000 0.767 227 D CB 0.309 41.222 40.800 0.189 0.000 1.227 227 D HN 0.946 nan 8.370 nan 0.000 0.471 228 G N 0.446 109.312 108.800 0.110 0.000 2.484 228 G HA2 0.222 4.211 3.960 0.047 0.000 0.685 228 G HA3 0.222 4.211 3.960 0.047 0.000 0.685 228 G C -0.528 174.432 174.900 0.101 0.000 1.294 228 G CA -0.704 44.447 45.100 0.084 0.000 0.879 228 G HN 0.364 nan 8.290 nan 0.000 0.646 229 F N -0.312 119.675 119.950 0.062 0.000 2.378 229 F HA 0.782 5.331 4.527 0.038 0.000 0.319 229 F C 0.305 176.124 175.800 0.033 0.000 1.155 229 F CA -1.410 56.611 58.000 0.033 0.000 1.157 229 F CB 1.190 40.223 39.000 0.055 0.000 1.252 229 F HN 0.398 nan 8.300 nan 0.000 0.550 230 V N 4.638 124.745 119.914 0.322 0.000 2.328 230 V HA 0.233 4.382 4.120 0.047 0.000 0.278 230 V C 0.311 176.607 176.094 0.336 0.000 1.021 230 V CA -0.820 61.604 62.300 0.205 0.000 0.838 230 V CB 0.847 32.760 31.823 0.150 0.000 0.999 230 V HN 0.845 nan 8.190 nan 0.000 0.447 231 I N 4.806 125.530 120.570 0.257 0.000 2.872 231 I HA 0.416 4.615 4.170 0.047 0.000 0.291 231 I C 0.559 176.777 176.117 0.168 0.000 1.216 231 I CA 0.757 62.208 61.300 0.253 0.000 1.424 231 I CB 0.724 38.812 38.000 0.146 0.000 1.351 231 I HN 0.795 nan 8.210 nan 0.000 0.592 232 A N 4.696 127.557 122.820 0.069 0.000 2.583 232 A HA 0.890 5.238 4.320 0.047 0.000 0.289 232 A C -0.664 176.879 177.584 -0.068 0.000 1.151 232 A CA -0.057 51.966 52.037 -0.022 0.000 0.695 232 A CB 1.275 20.279 19.000 0.007 0.000 1.290 232 A HN 0.857 nan 8.150 nan 0.000 0.419 233 G N -1.843 106.879 108.800 -0.130 0.000 2.680 233 G HA2 0.939 4.927 3.960 0.047 0.000 0.290 233 G HA3 0.939 4.927 3.960 0.047 0.000 0.290 233 G C -0.115 174.655 174.900 -0.217 0.000 1.355 233 G CA -0.182 44.866 45.100 -0.088 0.000 0.903 233 G HN 2.316 nan 8.290 nan 0.000 0.474 234 G N -1.975 106.686 108.800 -0.232 0.000 2.350 234 G HA2 0.619 4.608 3.960 0.047 0.000 0.282 234 G HA3 0.619 4.608 3.960 0.047 0.000 0.282 234 G C -0.384 174.446 174.900 -0.116 0.000 1.314 234 G CA 0.211 44.993 45.100 -0.531 0.000 0.915 234 G HN 1.917 nan 8.290 nan 0.000 0.499 235 G N -1.757 106.979 108.800 -0.107 0.000 2.690 235 G HA2 0.997 4.985 3.960 0.047 0.000 0.291 235 G HA3 0.997 4.985 3.960 0.047 0.000 0.291 235 G C -0.379 174.497 174.900 -0.039 0.000 1.403 235 G CA 0.255 45.365 45.100 0.017 0.000 0.864 235 G HN 1.957 nan 8.290 nan 0.000 0.480 236 G N -1.152 107.624 108.800 -0.041 0.000 2.733 236 G HA2 0.675 4.663 3.960 0.047 0.000 0.297 236 G HA3 0.675 4.663 3.960 0.047 0.000 0.297 236 G C -1.644 173.210 174.900 -0.076 0.000 1.422 236 G CA -0.664 44.385 45.100 -0.085 0.000 0.942 236 G HN 0.773 nan 8.290 nan 0.000 0.510 237 M N 1.086 120.631 119.600 -0.093 0.000 2.325 237 M HA 0.578 5.087 4.480 0.047 0.000 0.285 237 M C -0.888 175.353 176.300 -0.098 0.000 1.119 237 M CA -0.623 54.625 55.300 -0.086 0.000 0.959 237 M CB 2.312 34.857 32.600 -0.091 0.000 1.737 237 M HN 1.043 nan 8.290 nan 0.000 0.486 238 V N 1.666 121.523 119.914 -0.095 0.000 2.914 238 V HA 0.910 5.058 4.120 0.047 0.000 0.314 238 V C -1.119 174.906 176.094 -0.116 0.000 1.084 238 V CA -0.933 61.296 62.300 -0.120 0.000 0.963 238 V CB 1.942 33.672 31.823 -0.155 0.000 1.025 238 V HN 0.569 nan 8.190 nan 0.000 0.432 239 V N 3.524 123.351 119.914 -0.144 0.000 2.334 239 V HA 0.350 4.499 4.120 0.047 0.000 0.267 239 V C 0.172 176.123 176.094 -0.239 0.000 1.040 239 V CA -0.364 61.771 62.300 -0.276 0.000 0.866 239 V CB 1.012 32.682 31.823 -0.256 0.000 1.019 239 V HN 0.724 nan 8.190 nan 0.000 0.468 240 V N 5.139 124.890 119.914 -0.273 0.000 2.406 240 V HA 0.418 4.566 4.120 0.047 0.000 0.272 240 V C 0.136 176.095 176.094 -0.225 0.000 1.043 240 V CA -0.231 61.947 62.300 -0.204 0.000 0.915 240 V CB 1.218 32.932 31.823 -0.183 0.000 0.988 240 V HN 0.951 nan 8.190 nan 0.000 0.466 241 E N 2.720 122.825 120.200 -0.159 0.000 2.317 241 E HA 0.330 4.709 4.350 0.047 0.000 0.270 241 E C -0.665 175.885 176.600 -0.083 0.000 0.885 241 E CA -0.740 55.574 56.400 -0.143 0.000 0.760 241 E CB 1.783 31.427 29.700 -0.093 0.000 1.227 241 E HN 0.715 nan 8.360 nan 0.000 0.434 242 E N 3.384 123.537 120.200 -0.078 0.000 2.392 242 E HA -0.050 4.329 4.350 0.047 0.000 0.264 242 E C 0.806 177.417 176.600 0.018 0.000 1.024 242 E CA -0.126 56.258 56.400 -0.027 0.000 0.903 242 E CB 1.041 30.730 29.700 -0.020 0.000 0.963 242 E HN 0.557 nan 8.360 nan 0.000 0.432 243 L N 5.422 126.649 121.223 0.007 0.000 1.990 243 L HA -0.226 4.142 4.340 0.047 0.000 0.213 243 L C 1.935 178.817 176.870 0.020 0.000 1.072 243 L CA 1.962 56.806 54.840 0.007 0.000 0.755 243 L CB -0.563 41.494 42.059 -0.004 0.000 0.889 243 L HN 0.574 nan 8.230 nan 0.000 0.432 244 E N -1.004 119.213 120.200 0.027 0.000 2.085 244 E HA -0.306 4.072 4.350 0.047 0.000 0.194 244 E C 2.195 178.812 176.600 0.028 0.000 0.994 244 E CA 1.699 58.112 56.400 0.021 0.000 0.801 244 E CB -0.609 29.104 29.700 0.022 0.000 0.743 244 E HN 0.748 nan 8.360 nan 0.000 0.453 245 H N 0.719 119.774 119.070 -0.026 0.000 2.352 245 H HA -0.071 4.513 4.556 0.048 0.000 0.299 245 H C 1.933 177.244 175.328 -0.028 0.000 1.097 245 H CA 2.109 58.142 56.048 -0.026 0.000 1.311 245 H CB 0.017 29.760 29.762 -0.032 0.000 1.377 245 H HN 0.168 nan 8.280 nan 0.000 0.504 246 A N 0.576 123.448 122.820 0.087 0.000 1.845 246 A HA -0.119 4.230 4.320 0.047 0.000 0.215 246 A C 2.508 180.073 177.584 -0.032 0.000 1.195 246 A CA 1.591 53.645 52.037 0.028 0.000 0.616 246 A CB -0.992 18.018 19.000 0.016 0.000 0.832 246 A HN 0.460 nan 8.150 nan 0.000 0.443 247 L N -0.589 120.616 121.223 -0.030 0.000 2.079 247 L HA -0.245 4.123 4.340 0.047 0.000 0.210 247 L C 3.077 179.915 176.870 -0.053 0.000 1.081 247 L CA 1.153 55.970 54.840 -0.038 0.000 0.752 247 L CB -0.612 41.430 42.059 -0.029 0.000 0.896 247 L HN 0.458 nan 8.230 nan 0.000 0.433 248 A N 1.069 123.842 122.820 -0.078 0.000 1.933 248 A HA -0.214 4.135 4.320 0.047 0.000 0.218 248 A C 2.318 179.837 177.584 -0.108 0.000 1.175 248 A CA 1.885 53.864 52.037 -0.097 0.000 0.628 248 A CB -0.534 18.387 19.000 -0.131 0.000 0.814 248 A HN 0.587 nan 8.150 nan 0.000 0.444 249 R N -1.551 118.867 120.500 -0.137 0.000 2.310 249 R HA 0.323 4.692 4.340 0.047 0.000 0.202 249 R C 1.111 177.380 176.300 -0.051 0.000 0.933 249 R CA 0.828 56.866 56.100 -0.103 0.000 1.054 249 R CB -0.449 29.774 30.300 -0.129 0.000 0.985 249 R HN 0.830 nan 8.270 nan 0.000 0.489 250 G N 0.538 109.313 108.800 -0.043 0.000 2.136 250 G HA2 -0.310 3.678 3.960 0.047 0.000 0.242 250 G HA3 -0.310 3.678 3.960 0.047 0.000 0.242 250 G C 0.337 175.234 174.900 -0.005 0.000 0.989 250 G CA -0.011 45.076 45.100 -0.022 0.000 0.682 250 G HN 0.705 nan 8.290 nan 0.000 0.522 251 A N 0.380 123.196 122.820 -0.007 0.000 2.547 251 A HA 0.436 4.784 4.320 0.047 0.000 0.233 251 A C 0.645 178.239 177.584 0.015 0.000 1.067 251 A CA 0.636 52.682 52.037 0.015 0.000 0.763 251 A CB 0.080 19.085 19.000 0.009 0.000 1.007 251 A HN 1.153 nan 8.150 nan 0.000 0.506 252 H N 2.148 121.181 119.070 -0.062 0.000 2.604 252 H HA 0.459 5.043 4.556 0.047 0.000 0.306 252 H C -1.036 174.206 175.328 -0.144 0.000 1.075 252 H CA -0.385 55.588 56.048 -0.125 0.000 1.357 252 H CB 0.419 30.077 29.762 -0.174 0.000 1.426 252 H HN 0.480 nan 8.280 nan 0.000 0.470 253 I N 6.216 126.414 120.570 -0.620 0.000 2.331 253 I HA -0.008 4.190 4.170 0.047 0.000 0.292 253 I C 0.261 175.987 176.117 -0.651 0.000 0.998 253 I CA -0.444 60.583 61.300 -0.454 0.000 1.267 253 I CB 1.085 38.955 38.000 -0.216 0.000 1.386 253 I HN 0.663 nan 8.210 nan 0.000 0.476 254 Y N 4.859 124.943 120.300 -0.360 0.000 2.176 254 Y HA 0.308 4.887 4.550 0.049 0.000 0.291 254 Y C 1.214 177.027 175.900 -0.145 0.000 1.122 254 Y CA 1.074 59.041 58.100 -0.222 0.000 1.128 254 Y CB 0.110 38.514 38.460 -0.094 0.000 1.005 254 Y HN 0.654 nan 8.280 nan 0.000 0.509 255 A N -0.940 121.910 122.820 0.050 0.000 2.564 255 A HA 0.433 4.782 4.320 0.047 0.000 0.291 255 A C -1.499 176.079 177.584 -0.009 0.000 1.102 255 A CA -0.803 51.238 52.037 0.007 0.000 0.660 255 A CB 1.002 20.017 19.000 0.024 0.000 1.283 255 A HN 0.062 nan 8.150 nan 0.000 0.430 256 E N 0.444 120.637 120.200 -0.013 0.000 2.202 256 E HA 0.514 4.893 4.350 0.047 0.000 0.272 256 E C -1.038 175.556 176.600 -0.011 0.000 0.951 256 E CA -0.734 55.656 56.400 -0.016 0.000 0.813 256 E CB 0.853 30.545 29.700 -0.013 0.000 1.151 256 E HN 0.465 nan 8.360 nan 0.000 0.398 257 I N 5.993 126.553 120.570 -0.016 0.000 2.294 257 I HA 0.005 4.203 4.170 0.047 0.000 0.295 257 I C 1.195 177.319 176.117 0.012 0.000 1.098 257 I CA 0.088 61.382 61.300 -0.010 0.000 1.277 257 I CB 0.354 38.334 38.000 -0.033 0.000 1.434 257 I HN 0.445 nan 8.210 nan 0.000 0.498 258 V N 3.274 123.201 119.914 0.022 0.000 3.608 258 V HA 0.505 4.653 4.120 0.047 0.000 0.269 258 V C 0.788 176.912 176.094 0.050 0.000 1.245 258 V CA 0.381 62.700 62.300 0.033 0.000 1.138 258 V CB -0.013 31.827 31.823 0.028 0.000 0.841 258 V HN 0.690 nan 8.190 nan 0.000 0.451 259 G N -0.544 108.292 108.800 0.061 0.000 2.746 259 G HA2 0.536 4.525 3.960 0.047 0.000 0.297 259 G HA3 0.536 4.525 3.960 0.047 0.000 0.297 259 G C -2.281 172.705 174.900 0.143 0.000 1.426 259 G CA -0.553 44.594 45.100 0.078 0.000 0.989 259 G HN 0.318 nan 8.290 nan 0.000 0.520 260 Y N 1.405 121.696 120.300 -0.015 0.000 2.330 260 Y HA 0.677 5.254 4.550 0.046 0.000 0.324 260 Y C -0.135 175.759 175.900 -0.010 0.000 1.093 260 Y CA -1.266 56.825 58.100 -0.014 0.000 1.103 260 Y CB 1.665 40.125 38.460 0.000 0.000 1.183 260 Y HN 0.826 nan 8.280 nan 0.000 0.433 261 G N 3.087 111.763 108.800 -0.207 0.000 2.416 261 G HA2 0.732 4.720 3.960 0.047 0.000 0.329 261 G HA3 0.732 4.720 3.960 0.047 0.000 0.329 261 G C -1.588 173.092 174.900 -0.368 0.000 1.173 261 G CA -0.620 44.284 45.100 -0.326 0.000 0.929 261 G HN 1.171 nan 8.290 nan 0.000 0.475 262 A N 1.578 124.203 122.820 -0.326 0.000 2.530 262 A HA 0.783 5.131 4.320 0.047 0.000 0.279 262 A C 0.038 177.607 177.584 -0.025 0.000 1.109 262 A CA -0.071 51.922 52.037 -0.073 0.000 0.763 262 A CB 0.970 19.916 19.000 -0.091 0.000 1.257 262 A HN 1.446 nan 8.150 nan 0.000 0.424 263 T N -1.435 113.146 114.554 0.046 0.000 2.773 263 T HA 0.865 5.243 4.350 0.047 0.000 0.278 263 T C -0.156 174.571 174.700 0.045 0.000 1.011 263 T CA -0.546 61.565 62.100 0.019 0.000 1.014 263 T CB 1.833 70.698 68.868 -0.005 0.000 1.293 263 T HN 1.201 nan 8.240 nan 0.000 0.554 264 S N -0.948 114.762 115.700 0.017 0.000 2.547 264 S HA 0.446 4.944 4.470 0.047 0.000 0.281 264 S C -0.179 174.423 174.600 0.003 0.000 1.118 264 S CA -0.628 57.584 58.200 0.020 0.000 0.947 264 S CB 1.576 64.782 63.200 0.010 0.000 1.053 264 S HN 0.703 nan 8.310 nan 0.000 0.482 265 D N 2.848 123.251 120.400 0.004 0.000 2.137 265 D HA 0.149 4.817 4.640 0.047 0.000 0.202 265 D C 1.485 177.781 176.300 -0.006 0.000 0.970 265 D CA 1.516 55.509 54.000 -0.012 0.000 0.837 265 D CB -0.487 40.305 40.800 -0.013 0.000 0.981 265 D HN 1.037 nan 8.370 nan 0.000 0.475 266 G N 0.037 108.839 108.800 0.003 0.000 2.323 266 G HA2 -0.117 3.871 3.960 0.047 0.000 0.292 266 G HA3 -0.117 3.871 3.960 0.047 0.000 0.292 266 G C 0.655 175.553 174.900 -0.002 0.000 1.040 266 G CA 0.929 46.030 45.100 0.001 0.000 0.942 266 G HN 0.619 nan 8.290 nan 0.000 0.506 267 A N -0.967 121.853 122.820 -0.000 0.000 1.807 267 A HA 0.665 5.014 4.320 0.047 0.000 0.178 267 A C 0.378 177.960 177.584 -0.003 0.000 2.008 267 A CA 1.115 53.150 52.037 -0.004 0.000 1.178 267 A CB 0.475 19.470 19.000 -0.008 0.000 0.966 267 A HN 0.478 nan 8.150 nan 0.000 0.653 268 D N -0.036 120.363 120.400 -0.000 0.000 2.350 268 D HA 0.548 5.217 4.640 0.047 0.000 0.245 268 D C -0.123 176.175 176.300 -0.004 0.000 1.036 268 D CA -0.423 53.573 54.000 -0.006 0.000 0.848 268 D CB 0.871 41.666 40.800 -0.008 0.000 1.307 268 D HN 0.167 nan 8.370 nan 0.000 0.469 269 M N 2.792 122.373 119.600 -0.031 0.000 2.227 269 M HA 0.142 4.651 4.480 0.047 0.000 0.316 269 M C 1.674 177.885 176.300 -0.149 0.000 1.144 269 M CA -0.288 54.979 55.300 -0.055 0.000 1.121 269 M CB 1.132 33.686 32.600 -0.076 0.000 1.440 269 M HN 0.680 nan 8.290 nan 0.000 0.473 270 V N -1.871 117.841 119.914 -0.338 0.000 0.604 270 V HA -0.318 3.831 4.120 0.047 0.000 0.070 270 V C 0.169 176.197 176.094 -0.111 0.000 2.613 270 V CA 1.690 63.556 62.300 -0.723 0.000 3.665 270 V CB -2.225 29.161 31.823 -0.728 0.000 1.145 270 V HN 1.170 nan 8.190 nan 0.000 1.091 271 A N 1.967 124.786 122.820 -0.002 0.000 2.342 271 A HA 0.919 5.268 4.320 0.047 0.000 0.323 271 A C -2.155 175.477 177.584 0.079 0.000 1.125 271 A CA -1.374 50.710 52.037 0.078 0.000 0.785 271 A CB 1.269 20.292 19.000 0.039 0.000 1.221 271 A HN 0.633 nan 8.150 nan 0.000 0.463 272 P HA 0.175 nan 4.420 nan 0.000 0.278 272 P C 0.575 177.861 177.300 -0.025 0.000 1.238 272 P CA -0.091 63.012 63.100 0.006 0.000 0.794 272 P CB 1.677 33.360 31.700 -0.028 0.000 0.955 273 S N 1.049 116.712 115.700 -0.061 0.000 2.492 273 S HA 0.218 4.717 4.470 0.047 0.000 0.218 273 S C 1.584 176.141 174.600 -0.073 0.000 1.016 273 S CA 0.975 59.144 58.200 -0.052 0.000 0.916 273 S CB -0.913 62.261 63.200 -0.043 0.000 0.791 273 S HN 0.722 nan 8.310 nan 0.000 0.513 274 G N 1.908 110.630 108.800 -0.129 0.000 2.498 274 G HA2 -0.391 3.598 3.960 0.047 0.000 0.229 274 G HA3 -0.391 3.598 3.960 0.047 0.000 0.229 274 G C 0.947 175.778 174.900 -0.115 0.000 1.156 274 G CA 0.614 45.635 45.100 -0.131 0.000 0.680 274 G HN 0.481 nan 8.290 nan 0.000 0.512 275 E N 1.675 121.825 120.200 -0.083 0.000 2.085 275 E HA -0.097 4.282 4.350 0.047 0.000 0.194 275 E C 2.627 179.183 176.600 -0.074 0.000 0.994 275 E CA 2.286 58.647 56.400 -0.065 0.000 0.801 275 E CB -0.921 28.752 29.700 -0.046 0.000 0.743 275 E HN 0.657 nan 8.360 nan 0.000 0.453 276 G N 0.424 109.171 108.800 -0.088 0.000 2.421 276 G HA2 -0.129 3.860 3.960 0.047 0.000 0.217 276 G HA3 -0.129 3.860 3.960 0.047 0.000 0.217 276 G C 1.688 176.531 174.900 -0.095 0.000 1.143 276 G CA 0.956 46.009 45.100 -0.078 0.000 0.784 276 G HN 0.406 nan 8.290 nan 0.000 0.541 277 A N 0.234 122.948 122.820 -0.177 0.000 1.930 277 A HA 0.143 4.491 4.320 0.047 0.000 0.217 277 A C 2.556 180.105 177.584 -0.058 0.000 1.175 277 A CA 1.548 53.483 52.037 -0.170 0.000 0.627 277 A CB -0.458 18.286 19.000 -0.427 0.000 0.815 277 A HN 0.216 nan 8.150 nan 0.000 0.443 278 V N 0.090 119.956 119.914 -0.080 0.000 2.295 278 V HA -0.271 3.878 4.120 0.047 0.000 0.246 278 V C 2.640 178.683 176.094 -0.086 0.000 1.049 278 V CA 2.270 64.523 62.300 -0.079 0.000 1.024 278 V CB -0.786 30.993 31.823 -0.074 0.000 0.648 278 V HN 0.530 nan 8.190 nan 0.000 0.447 279 R N -1.129 119.329 120.500 -0.070 0.000 2.092 279 R HA -0.161 4.208 4.340 0.047 0.000 0.231 279 R C 2.404 178.650 176.300 -0.089 0.000 1.119 279 R CA 1.596 57.654 56.100 -0.070 0.000 0.970 279 R CB -0.866 29.407 30.300 -0.046 0.000 0.864 279 R HN 0.545 nan 8.270 nan 0.000 0.440 280 C N 0.817 120.084 119.300 -0.056 0.000 2.432 280 C HA -0.081 4.407 4.460 0.047 0.000 0.277 280 C C 2.614 177.561 174.990 -0.072 0.000 1.249 280 C CA 0.919 59.912 59.018 -0.041 0.000 1.725 280 C CB -0.660 27.114 27.740 0.058 0.000 2.028 280 C HN 0.462 nan 8.230 nan 0.000 0.477 281 M N -0.132 119.437 119.600 -0.051 0.000 2.132 281 M HA -0.146 4.363 4.480 0.047 0.000 0.263 281 M C 2.261 178.457 176.300 -0.173 0.000 1.065 281 M CA 1.826 57.081 55.300 -0.075 0.000 1.122 281 M CB -0.421 32.141 32.600 -0.062 0.000 1.365 281 M HN 0.326 nan 8.290 nan 0.000 0.411 282 K N 0.051 120.323 120.400 -0.213 0.000 2.063 282 K HA -0.163 4.186 4.320 0.047 0.000 0.208 282 K C 1.946 178.233 176.600 -0.523 0.000 1.048 282 K CA 1.509 57.632 56.287 -0.274 0.000 0.928 282 K CB -0.181 32.207 32.500 -0.186 0.000 0.713 282 K HN 0.296 nan 8.250 nan 0.000 0.442 283 M N 0.010 119.301 119.600 -0.514 0.000 2.159 283 M HA -0.144 4.365 4.480 0.047 0.000 0.263 283 M C 1.915 177.932 176.300 -0.472 0.000 1.063 283 M CA 1.714 56.588 55.300 -0.710 0.000 1.110 283 M CB -0.008 32.404 32.600 -0.312 0.000 1.374 283 M HN 0.178 nan 8.290 nan 0.000 0.411 284 A N -0.108 122.558 122.820 -0.256 0.000 2.066 284 A HA -0.072 4.276 4.320 0.047 0.000 0.218 284 A C 1.813 179.349 177.584 -0.081 0.000 1.157 284 A CA 1.006 52.977 52.037 -0.110 0.000 0.670 284 A CB -0.371 18.604 19.000 -0.042 0.000 0.804 284 A HN 0.539 nan 8.150 nan 0.000 0.453 285 M N -0.062 119.451 119.600 -0.145 0.000 2.541 285 M HA 0.106 4.615 4.480 0.047 0.000 0.252 285 M C -0.146 176.166 176.300 0.020 0.000 1.125 285 M CA 0.080 55.347 55.300 -0.056 0.000 1.091 285 M CB -1.034 31.522 32.600 -0.073 0.000 1.420 285 M HN 0.304 nan 8.290 nan 0.000 0.486 286 H N 0.996 120.059 119.070 -0.012 0.000 3.125 286 H HA 0.247 4.832 4.556 0.048 0.000 0.310 286 H C 1.579 176.908 175.328 0.002 0.000 0.980 286 H CA 1.229 57.271 56.048 -0.010 0.000 1.422 286 H CB -0.188 29.565 29.762 -0.015 0.000 1.432 286 H HN 0.575 nan 8.280 nan 0.000 0.577 287 G N 2.391 111.267 108.800 0.126 0.000 2.267 287 G HA2 -0.301 3.687 3.960 0.047 0.000 0.257 287 G HA3 -0.301 3.687 3.960 0.047 0.000 0.257 287 G C 0.183 175.118 174.900 0.057 0.000 0.998 287 G CA 0.264 45.407 45.100 0.072 0.000 0.620 287 G HN 0.599 nan 8.290 nan 0.000 0.529 288 V N 2.121 122.073 119.914 0.062 0.000 2.405 288 V HA 0.323 4.472 4.120 0.047 0.000 0.264 288 V C 0.547 176.671 176.094 0.050 0.000 1.048 288 V CA 0.324 62.655 62.300 0.051 0.000 0.966 288 V CB 1.377 33.231 31.823 0.052 0.000 1.015 288 V HN 0.293 nan 8.190 nan 0.000 0.477 289 D N 2.381 122.806 120.400 0.041 0.000 2.363 289 D HA 0.063 4.731 4.640 0.047 0.000 0.214 289 D C 1.013 177.336 176.300 0.038 0.000 1.093 289 D CA 0.255 54.278 54.000 0.039 0.000 0.837 289 D CB 0.799 41.617 40.800 0.030 0.000 0.948 289 D HN 0.690 nan 8.370 nan 0.000 0.507 290 T N -0.029 114.549 114.554 0.040 0.000 2.934 290 T HA 0.469 4.848 4.350 0.047 0.000 0.283 290 T C -2.338 172.392 174.700 0.049 0.000 1.005 290 T CA -1.619 60.502 62.100 0.036 0.000 1.041 290 T CB 2.048 70.933 68.868 0.029 0.000 1.042 290 T HN -0.180 nan 8.240 nan 0.000 0.505 291 P HA 0.325 nan 4.420 nan 0.000 0.274 291 P C -0.709 176.612 177.300 0.036 0.000 1.246 291 P CA -0.717 62.412 63.100 0.049 0.000 0.795 291 P CB 0.481 32.196 31.700 0.026 0.000 1.006 292 I N 2.866 123.451 120.570 0.025 0.000 2.308 292 I HA 0.039 4.237 4.170 0.047 0.000 0.293 292 I C 1.301 177.365 176.117 -0.089 0.000 1.078 292 I CA 0.044 61.329 61.300 -0.025 0.000 1.292 292 I CB -0.159 37.813 38.000 -0.046 0.000 1.423 292 I HN 0.287 nan 8.210 nan 0.000 0.493 293 D N 5.379 125.763 120.400 -0.026 0.000 2.194 293 D HA -0.118 4.550 4.640 0.047 0.000 0.204 293 D C 0.079 176.406 176.300 0.044 0.000 0.964 293 D CA 1.339 55.337 54.000 -0.004 0.000 0.846 293 D CB 0.382 41.196 40.800 0.024 0.000 0.962 293 D HN 0.476 nan 8.370 nan 0.000 0.490 294 Y N 0.196 120.435 120.300 -0.101 0.000 2.479 294 Y HA 0.450 5.028 4.550 0.047 0.000 0.338 294 Y C -1.995 173.850 175.900 -0.091 0.000 1.055 294 Y CA -1.087 56.952 58.100 -0.101 0.000 1.023 294 Y CB 1.362 39.765 38.460 -0.094 0.000 1.287 294 Y HN -0.240 nan 8.280 nan 0.000 0.447 295 L N 7.201 127.847 121.223 -0.963 0.000 2.319 295 L HA 0.480 4.848 4.340 0.047 0.000 0.281 295 L C -0.952 175.335 176.870 -0.972 0.000 1.005 295 L CA -0.485 53.912 54.840 -0.737 0.000 0.828 295 L CB 0.805 42.637 42.059 -0.378 0.000 1.227 295 L HN 0.794 nan 8.230 nan 0.000 0.415 296 N N 3.648 121.934 118.700 -0.691 0.000 2.439 296 N HA 0.099 4.867 4.740 0.047 0.000 0.243 296 N C -0.284 175.139 175.510 -0.145 0.000 1.088 296 N CA -0.210 52.660 53.050 -0.300 0.000 0.940 296 N CB 0.920 39.407 38.487 0.001 0.000 1.180 296 N HN 0.719 nan 8.380 nan 0.000 0.505 297 S N 2.632 118.287 115.700 -0.075 0.000 2.600 297 S HA -0.010 4.489 4.470 0.047 0.000 0.265 297 S C 1.255 175.844 174.600 -0.018 0.000 1.325 297 S CA -0.201 58.004 58.200 0.009 0.000 1.002 297 S CB 1.194 64.485 63.200 0.150 0.000 0.921 297 S HN 0.712 nan 8.310 nan 0.000 0.554 298 H N 1.915 120.906 119.070 -0.132 0.000 2.428 298 H HA 0.179 4.762 4.556 0.044 0.000 0.296 298 H C 1.580 176.807 175.328 -0.169 0.000 1.062 298 H CA 0.930 56.840 56.048 -0.229 0.000 1.350 298 H CB -1.035 28.544 29.762 -0.304 0.000 1.403 298 H HN 0.996 nan 8.280 nan 0.000 0.533 299 G N 1.126 109.873 108.800 -0.088 0.000 2.629 299 G HA2 -0.286 3.703 3.960 0.047 0.000 0.334 299 G HA3 -0.286 3.703 3.960 0.047 0.000 0.334 299 G C 1.092 175.773 174.900 -0.365 0.000 0.208 299 G CA 1.015 45.980 45.100 -0.225 0.000 1.166 299 G HN 0.712 nan 8.290 nan 0.000 0.475 300 T N -1.241 113.105 114.554 -0.346 0.000 3.100 300 T HA 0.322 4.700 4.350 0.047 0.000 0.253 300 T C 1.405 176.064 174.700 -0.069 0.000 1.118 300 T CA 0.994 62.910 62.100 -0.307 0.000 1.058 300 T CB 0.264 68.953 68.868 -0.299 0.000 0.953 300 T HN 1.557 nan 8.240 nan 0.000 0.515 301 S N 0.523 116.167 115.700 -0.094 0.000 3.196 301 S HA -0.125 4.373 4.470 0.047 0.000 0.275 301 S C 0.262 174.895 174.600 0.056 0.000 1.317 301 S CA 0.594 58.766 58.200 -0.046 0.000 0.915 301 S CB -2.148 61.039 63.200 -0.020 0.000 1.138 301 S HN 1.224 nan 8.310 nan 0.000 0.690 302 T N -0.757 113.855 114.554 0.098 0.000 2.867 302 T HA 0.650 5.029 4.350 0.047 0.000 0.282 302 T C -1.332 173.438 174.700 0.117 0.000 1.000 302 T CA -1.519 60.670 62.100 0.147 0.000 1.042 302 T CB 1.519 70.523 68.868 0.227 0.000 0.973 302 T HN -0.072 nan 8.240 nan 0.000 0.465 303 P HA -0.157 nan 4.420 nan 0.000 0.214 303 P C 1.683 179.042 177.300 0.098 0.000 1.169 303 P CA 0.767 63.923 63.100 0.093 0.000 0.908 303 P CB -0.079 31.672 31.700 0.085 0.000 0.791 304 V N -0.495 119.484 119.914 0.108 0.000 2.346 304 V HA -0.093 4.055 4.120 0.047 0.000 0.244 304 V C 2.618 178.785 176.094 0.122 0.000 1.037 304 V CA 2.385 64.747 62.300 0.104 0.000 1.029 304 V CB -1.922 29.961 31.823 0.100 0.000 0.663 304 V HN 0.177 nan 8.190 nan 0.000 0.454 305 G N 0.020 108.914 108.800 0.156 0.000 2.491 305 G HA2 -0.311 3.677 3.960 0.047 0.000 0.218 305 G HA3 -0.311 3.677 3.960 0.047 0.000 0.218 305 G C 1.187 176.195 174.900 0.181 0.000 1.180 305 G CA 1.331 46.541 45.100 0.184 0.000 0.774 305 G HN 0.492 nan 8.290 nan 0.000 0.562 306 D N 0.156 120.651 120.400 0.157 0.000 2.127 306 D HA -0.166 4.502 4.640 0.047 0.000 0.190 306 D C 2.885 179.345 176.300 0.266 0.000 1.000 306 D CA 2.141 56.259 54.000 0.196 0.000 0.839 306 D CB -0.728 40.150 40.800 0.130 0.000 0.955 306 D HN 0.355 nan 8.370 nan 0.000 0.446 307 V N -1.337 118.690 119.914 0.189 0.000 2.809 307 V HA -0.041 4.108 4.120 0.047 0.000 0.256 307 V C 2.083 178.238 176.094 0.101 0.000 1.080 307 V CA 1.098 63.480 62.300 0.138 0.000 1.102 307 V CB -0.462 31.418 31.823 0.095 0.000 0.705 307 V HN -0.078 nan 8.190 nan 0.000 0.475 308 K N 1.275 121.733 120.400 0.098 0.000 2.097 308 K HA -0.111 4.237 4.320 0.047 0.000 0.205 308 K C 2.194 178.822 176.600 0.046 0.000 1.050 308 K CA 1.848 58.168 56.287 0.054 0.000 0.938 308 K CB -0.423 32.101 32.500 0.041 0.000 0.718 308 K HN 0.683 nan 8.250 nan 0.000 0.442 309 E N -0.325 119.943 120.200 0.113 0.000 2.216 309 E HA -0.065 4.314 4.350 0.047 0.000 0.192 309 E C 1.772 178.462 176.600 0.149 0.000 0.988 309 E CA 0.404 56.898 56.400 0.156 0.000 0.834 309 E CB 0.107 30.014 29.700 0.343 0.000 0.772 309 E HN 0.251 nan 8.360 nan 0.000 0.479 310 L N 0.272 121.575 121.223 0.134 0.000 2.156 310 L HA -0.089 4.279 4.340 0.047 0.000 0.208 310 L C 2.564 179.465 176.870 0.051 0.000 1.095 310 L CA 0.917 55.800 54.840 0.072 0.000 0.770 310 L CB -0.418 41.651 42.059 0.017 0.000 0.914 310 L HN 0.181 nan 8.230 nan 0.000 0.439 311 A N 0.069 122.916 122.820 0.046 0.000 1.898 311 A HA -0.129 4.219 4.320 0.047 0.000 0.216 311 A C 2.525 180.122 177.584 0.021 0.000 1.181 311 A CA 1.549 53.602 52.037 0.026 0.000 0.620 311 A CB -0.507 18.503 19.000 0.017 0.000 0.819 311 A HN 0.393 nan 8.150 nan 0.000 0.442 312 A N 0.171 123.003 122.820 0.020 0.000 1.877 312 A HA -0.096 4.253 4.320 0.047 0.000 0.216 312 A C 2.105 179.708 177.584 0.031 0.000 1.186 312 A CA 1.559 53.598 52.037 0.003 0.000 0.620 312 A CB -0.645 18.346 19.000 -0.016 0.000 0.822 312 A HN 0.502 nan 8.150 nan 0.000 0.443 313 I N -0.957 119.671 120.570 0.096 0.000 2.226 313 I HA -0.272 3.926 4.170 0.047 0.000 0.245 313 I C 2.757 178.989 176.117 0.192 0.000 1.100 313 I CA 1.290 62.708 61.300 0.195 0.000 1.374 313 I CB -0.412 37.718 38.000 0.217 0.000 1.057 313 I HN 0.285 nan 8.210 nan 0.000 0.413 314 R N 0.453 121.016 120.500 0.105 0.000 2.091 314 R HA -0.234 4.135 4.340 0.047 0.000 0.238 314 R C 2.271 178.602 176.300 0.052 0.000 1.136 314 R CA 1.716 57.864 56.100 0.080 0.000 0.959 314 R CB -0.332 29.991 30.300 0.039 0.000 0.856 314 R HN 0.276 nan 8.270 nan 0.000 0.437 315 E N 0.354 120.561 120.200 0.012 0.000 2.072 315 E HA -0.110 4.269 4.350 0.047 0.000 0.191 315 E C 1.857 178.409 176.600 -0.080 0.000 0.985 315 E CA 1.032 57.416 56.400 -0.026 0.000 0.801 315 E CB 0.034 29.713 29.700 -0.034 0.000 0.750 315 E HN 0.046 nan 8.360 nan 0.000 0.452 316 V N -0.260 119.561 119.914 -0.155 0.000 2.453 316 V HA -0.137 4.011 4.120 0.047 0.000 0.247 316 V C 1.661 177.447 176.094 -0.512 0.000 1.048 316 V CA 1.627 63.699 62.300 -0.381 0.000 1.049 316 V CB -0.434 31.035 31.823 -0.590 0.000 0.672 316 V HN 0.246 nan 8.190 nan 0.000 0.457 317 F N -0.425 119.519 119.950 -0.009 0.000 2.717 317 F HA 0.504 5.058 4.527 0.047 0.000 0.295 317 F C 1.831 177.626 175.800 -0.008 0.000 1.117 317 F CA 0.647 58.641 58.000 -0.010 0.000 1.361 317 F CB -0.191 38.800 39.000 -0.015 0.000 1.112 317 F HN 0.268 nan 8.300 nan 0.000 0.594 318 G N 0.865 109.738 108.800 0.122 0.000 2.574 318 G HA2 -0.353 3.635 3.960 0.047 0.000 0.286 318 G HA3 -0.353 3.635 3.960 0.047 0.000 0.286 318 G C 0.316 175.266 174.900 0.083 0.000 1.212 318 G CA 0.471 45.617 45.100 0.075 0.000 0.979 318 G HN 0.215 nan 8.290 nan 0.000 0.557 319 D N 1.714 122.149 120.400 0.058 0.000 2.332 319 D HA 0.217 4.886 4.640 0.047 0.000 0.244 319 D C 1.319 177.645 176.300 0.044 0.000 1.136 319 D CA 1.194 55.219 54.000 0.043 0.000 0.884 319 D CB -0.091 40.726 40.800 0.028 0.000 0.906 319 D HN 0.625 nan 8.370 nan 0.000 0.520 320 K N -1.210 119.235 120.400 0.074 0.000 3.320 320 K HA 0.227 4.575 4.320 0.047 0.000 0.194 320 K C -0.254 176.359 176.600 0.022 0.000 1.085 320 K CA -0.632 55.685 56.287 0.051 0.000 0.901 320 K CB 0.128 32.668 32.500 0.066 0.000 0.765 320 K HN -0.239 nan 8.250 nan 0.000 0.480 321 S N 1.283 116.976 115.700 -0.012 0.000 2.579 321 S HA 0.372 4.870 4.470 0.047 0.000 0.275 321 S C -1.670 172.752 174.600 -0.296 0.000 1.345 321 S CA -0.912 57.181 58.200 -0.179 0.000 1.031 321 S CB -0.105 63.049 63.200 -0.077 0.000 0.892 321 S HN 0.366 nan 8.310 nan 0.000 0.529 322 P HA 0.401 nan 4.420 nan 0.000 0.277 322 P C -0.756 176.413 177.300 -0.218 0.000 1.271 322 P CA -0.723 62.158 63.100 -0.366 0.000 0.795 322 P CB 0.358 31.747 31.700 -0.517 0.000 1.101 323 A N 0.825 123.580 122.820 -0.109 0.000 2.440 323 A HA 0.446 4.794 4.320 0.047 0.000 0.251 323 A C 0.263 177.820 177.584 -0.046 0.000 1.089 323 A CA -0.086 51.943 52.037 -0.013 0.000 0.779 323 A CB -0.837 18.221 19.000 0.097 0.000 1.022 323 A HN 0.437 nan 8.150 nan 0.000 0.492 324 I N 1.549 122.097 120.570 -0.036 0.000 2.646 324 I HA 0.614 4.812 4.170 0.047 0.000 0.299 324 I C 0.130 176.303 176.117 0.095 0.000 1.036 324 I CA -0.340 60.913 61.300 -0.078 0.000 1.074 324 I CB 2.500 40.434 38.000 -0.111 0.000 1.258 324 I HN 0.745 nan 8.210 nan 0.000 0.430 325 S N 3.417 119.203 115.700 0.143 0.000 2.548 325 S HA 0.758 5.256 4.470 0.047 0.000 0.278 325 S C -1.151 173.569 174.600 0.200 0.000 1.150 325 S CA -0.738 57.609 58.200 0.245 0.000 0.907 325 S CB 1.744 65.131 63.200 0.311 0.000 1.108 325 S HN 0.834 nan 8.310 nan 0.000 0.459 326 A N 2.916 125.836 122.820 0.167 0.000 2.444 326 A HA 0.569 4.918 4.320 0.047 0.000 0.332 326 A C 1.247 178.827 177.584 -0.008 0.000 1.430 326 A CA -0.148 51.903 52.037 0.023 0.000 0.975 326 A CB -0.442 18.452 19.000 -0.176 0.000 1.147 326 A HN 1.447 nan 8.150 nan 0.000 0.524 327 T N -0.246 114.322 114.554 0.025 0.000 3.098 327 T HA -0.088 4.291 4.350 0.047 0.000 0.266 327 T C 1.337 176.003 174.700 -0.056 0.000 1.145 327 T CA 1.237 63.328 62.100 -0.015 0.000 1.092 327 T CB -0.276 68.591 68.868 -0.000 0.000 0.908 327 T HN 0.619 nan 8.240 nan 0.000 0.526 328 K N 0.880 121.231 120.400 -0.083 0.000 2.283 328 K HA 0.214 4.563 4.320 0.047 0.000 0.202 328 K C 2.555 179.104 176.600 -0.085 0.000 1.048 328 K CA 0.778 57.000 56.287 -0.108 0.000 0.948 328 K CB -0.287 32.083 32.500 -0.217 0.000 0.742 328 K HN 0.477 nan 8.250 nan 0.000 0.458 329 A N 0.627 123.392 122.820 -0.092 0.000 2.070 329 A HA -0.115 4.233 4.320 0.047 0.000 0.220 329 A C 1.922 179.473 177.584 -0.054 0.000 1.159 329 A CA 1.260 53.251 52.037 -0.077 0.000 0.656 329 A CB -0.195 18.759 19.000 -0.077 0.000 0.800 329 A HN 0.202 nan 8.150 nan 0.000 0.453 330 M N -1.607 117.957 119.600 -0.059 0.000 2.556 330 M HA -0.033 4.475 4.480 0.047 0.000 0.259 330 M C 2.406 178.676 176.300 -0.051 0.000 1.175 330 M CA 1.643 56.907 55.300 -0.060 0.000 1.202 330 M CB 0.100 32.644 32.600 -0.094 0.000 1.298 330 M HN 0.569 nan 8.290 nan 0.000 0.492 331 T N -1.994 112.525 114.554 -0.058 0.000 3.054 331 T HA 0.378 4.756 4.350 0.047 0.000 0.259 331 T C 1.018 175.726 174.700 0.012 0.000 1.092 331 T CA 0.605 62.691 62.100 -0.024 0.000 1.121 331 T CB -0.113 68.758 68.868 0.004 0.000 0.912 331 T HN 0.573 nan 8.240 nan 0.000 0.489 332 G N 0.866 109.674 108.800 0.013 0.000 2.728 332 G HA2 -0.093 3.896 3.960 0.047 0.000 0.294 332 G HA3 -0.093 3.896 3.960 0.047 0.000 0.294 332 G C -0.958 173.973 174.900 0.052 0.000 1.342 332 G CA -0.338 44.798 45.100 0.061 0.000 0.866 332 G HN 0.776 nan 8.290 nan 0.000 0.534 333 H N 0.840 119.888 119.070 -0.038 0.000 2.661 333 H HA 0.593 5.183 4.556 0.056 0.000 0.290 333 H C 1.616 176.844 175.328 -0.166 0.000 1.082 333 H CA -0.008 55.918 56.048 -0.203 0.000 1.234 333 H CB 0.638 30.077 29.762 -0.538 0.000 1.387 333 H HN 0.827 nan 8.280 nan 0.000 0.476 334 S N 4.712 120.500 115.700 0.146 0.000 2.754 334 S HA 0.090 4.588 4.470 0.047 0.000 0.223 334 S C 1.372 175.964 174.600 -0.013 0.000 0.951 334 S CA 0.078 58.295 58.200 0.029 0.000 0.954 334 S CB -0.627 62.575 63.200 0.003 0.000 0.780 334 S HN 0.715 nan 8.310 nan 0.000 0.509 335 L N -0.141 121.022 121.223 -0.101 0.000 4.782 335 L HA -0.352 4.016 4.340 0.047 0.000 0.053 335 L C 2.266 179.121 176.870 -0.025 0.000 3.426 335 L CA 1.497 56.176 54.840 -0.268 0.000 1.357 335 L CB -2.105 39.782 42.059 -0.286 0.000 3.081 335 L HN 0.426 nan 8.230 nan 0.000 0.912 336 G N -1.104 107.686 108.800 -0.017 0.000 2.470 336 G HA2 0.063 4.052 3.960 0.047 0.000 0.220 336 G HA3 0.063 4.052 3.960 0.047 0.000 0.220 336 G C 1.256 176.162 174.900 0.011 0.000 1.121 336 G CA 1.238 46.348 45.100 0.017 0.000 0.766 336 G HN 0.853 nan 8.290 nan 0.000 0.553 337 A N 0.283 123.106 122.820 0.006 0.000 2.238 337 A HA 0.659 5.007 4.320 0.047 0.000 0.210 337 A C 2.533 180.087 177.584 -0.050 0.000 1.179 337 A CA 1.247 53.274 52.037 -0.017 0.000 0.827 337 A CB -0.195 18.801 19.000 -0.007 0.000 0.856 337 A HN 0.509 nan 8.150 nan 0.000 0.488 338 A N 0.213 123.022 122.820 -0.019 0.000 1.883 338 A HA 0.051 4.399 4.320 0.047 0.000 0.217 338 A C 2.356 179.870 177.584 -0.116 0.000 1.186 338 A CA 1.999 54.005 52.037 -0.050 0.000 0.624 338 A CB -1.350 17.651 19.000 0.002 0.000 0.822 338 A HN 0.697 nan 8.150 nan 0.000 0.444 339 G N -0.939 107.800 108.800 -0.101 0.000 2.446 339 G HA2 -0.177 3.812 3.960 0.047 0.000 0.217 339 G HA3 -0.177 3.812 3.960 0.047 0.000 0.217 339 G C 1.657 176.454 174.900 -0.172 0.000 1.168 339 G CA 1.384 46.399 45.100 -0.141 0.000 0.771 339 G HN 0.649 nan 8.290 nan 0.000 0.551 340 V N 0.010 119.828 119.914 -0.161 0.000 2.548 340 V HA -0.086 4.062 4.120 0.047 0.000 0.249 340 V C 2.683 178.615 176.094 -0.270 0.000 1.055 340 V CA 2.372 64.562 62.300 -0.183 0.000 1.065 340 V CB -0.182 31.559 31.823 -0.137 0.000 0.681 340 V HN 0.499 nan 8.190 nan 0.000 0.462 341 Q N -0.440 119.166 119.800 -0.323 0.000 2.079 341 Q HA -0.223 4.145 4.340 0.047 0.000 0.200 341 Q C 2.165 177.542 176.000 -1.039 0.000 0.974 341 Q CA 2.031 57.490 55.803 -0.573 0.000 0.840 341 Q CB -0.097 28.380 28.738 -0.435 0.000 0.898 341 Q HN 0.707 nan 8.270 nan 0.000 0.430 342 E N 0.307 120.115 120.200 -0.653 0.000 2.208 342 E HA -0.106 4.273 4.350 0.047 0.000 0.193 342 E C 1.811 178.254 176.600 -0.261 0.000 0.988 342 E CA 0.685 56.822 56.400 -0.438 0.000 0.828 342 E CB 0.022 29.634 29.700 -0.147 0.000 0.763 342 E HN 0.319 nan 8.360 nan 0.000 0.478 343 A N 0.868 123.534 122.820 -0.257 0.000 1.930 343 A HA -0.132 4.216 4.320 0.047 0.000 0.217 343 A C 2.105 179.584 177.584 -0.175 0.000 1.175 343 A CA 0.854 52.789 52.037 -0.170 0.000 0.627 343 A CB -0.385 18.513 19.000 -0.169 0.000 0.815 343 A HN 0.144 nan 8.150 nan 0.000 0.443 344 I N -1.383 119.023 120.570 -0.274 0.000 2.252 344 I HA -0.244 3.954 4.170 0.047 0.000 0.245 344 I C 2.233 178.310 176.117 -0.067 0.000 1.102 344 I CA 1.114 62.279 61.300 -0.224 0.000 1.385 344 I CB -0.364 37.477 38.000 -0.266 0.000 1.064 344 I HN 0.369 nan 8.210 nan 0.000 0.414 345 Y N 0.625 120.901 120.300 -0.040 0.000 2.224 345 Y HA -0.185 4.394 4.550 0.047 0.000 0.289 345 Y C 2.927 178.799 175.900 -0.047 0.000 1.146 345 Y CA 0.696 58.783 58.100 -0.022 0.000 1.182 345 Y CB -1.355 37.099 38.460 -0.011 0.000 0.983 345 Y HN 0.098 nan 8.280 nan 0.000 0.524 346 S N -0.226 115.544 115.700 0.117 0.000 2.368 346 S HA -0.116 4.382 4.470 0.047 0.000 0.224 346 S C 2.018 176.628 174.600 0.018 0.000 1.029 346 S CA 0.898 59.148 58.200 0.083 0.000 0.988 346 S CB -0.434 62.822 63.200 0.094 0.000 0.838 346 S HN 0.175 nan 8.310 nan 0.000 0.462 347 L N 1.476 122.700 121.223 0.003 0.000 2.093 347 L HA 0.075 4.443 4.340 0.047 0.000 0.208 347 L C 2.019 178.943 176.870 0.090 0.000 1.085 347 L CA 1.379 56.226 54.840 0.012 0.000 0.755 347 L CB -1.204 40.793 42.059 -0.103 0.000 0.904 347 L HN 0.318 nan 8.230 nan 0.000 0.435 348 L N -1.973 119.320 121.223 0.117 0.000 2.093 348 L HA -0.196 4.173 4.340 0.047 0.000 0.208 348 L C 2.460 179.471 176.870 0.236 0.000 1.085 348 L CA 0.972 55.986 54.840 0.291 0.000 0.755 348 L CB -0.305 41.942 42.059 0.313 0.000 0.904 348 L HN 0.258 nan 8.230 nan 0.000 0.435 349 M N -0.886 118.635 119.600 -0.132 0.000 2.200 349 M HA -0.199 4.310 4.480 0.047 0.000 0.265 349 M C 2.272 178.425 176.300 -0.245 0.000 1.066 349 M CA 1.551 56.491 55.300 -0.599 0.000 1.127 349 M CB -0.111 31.979 32.600 -0.851 0.000 1.379 349 M HN 0.234 nan 8.290 nan 0.000 0.420 350 L N -0.156 121.008 121.223 -0.099 0.000 2.056 350 L HA -0.221 4.148 4.340 0.047 0.000 0.207 350 L C 2.396 179.259 176.870 -0.012 0.000 1.078 350 L CA 1.528 56.347 54.840 -0.035 0.000 0.749 350 L CB -0.281 41.782 42.059 0.008 0.000 0.901 350 L HN 0.277 nan 8.230 nan 0.000 0.433 351 E N -0.724 119.481 120.200 0.009 0.000 2.106 351 E HA -0.208 4.171 4.350 0.047 0.000 0.192 351 E C 1.769 178.186 176.600 -0.304 0.000 0.984 351 E CA 1.319 57.648 56.400 -0.119 0.000 0.806 351 E CB 0.091 29.741 29.700 -0.083 0.000 0.750 351 E HN 0.484 nan 8.360 nan 0.000 0.458 352 H N -1.228 117.954 119.070 0.185 0.000 2.549 352 H HA 0.289 4.873 4.556 0.047 0.000 0.279 352 H C 0.464 175.944 175.328 0.254 0.000 1.018 352 H CA 0.484 56.671 56.048 0.231 0.000 1.175 352 H CB 0.544 30.496 29.762 0.316 0.000 1.485 352 H HN 0.251 nan 8.280 nan 0.000 0.543 353 G N 2.118 111.037 108.800 0.198 0.000 2.374 353 G HA2 -0.234 3.755 3.960 0.047 0.000 0.289 353 G HA3 -0.234 3.755 3.960 0.047 0.000 0.289 353 G C -0.279 174.760 174.900 0.231 0.000 1.004 353 G CA 0.782 45.962 45.100 0.133 0.000 1.292 353 G HN 0.529 nan 8.290 nan 0.000 0.502 354 F N -1.437 118.492 119.950 -0.035 0.000 2.744 354 F HA 0.772 5.327 4.527 0.047 0.000 0.311 354 F C -1.039 174.660 175.800 -0.169 0.000 1.144 354 F CA -2.161 55.797 58.000 -0.071 0.000 0.938 354 F CB 1.058 40.032 39.000 -0.043 0.000 1.292 354 F HN 0.103 nan 8.300 nan 0.000 0.444 355 I N 2.892 123.331 120.570 -0.218 0.000 2.389 355 I HA 0.620 4.819 4.170 0.047 0.000 0.288 355 I C 0.194 176.218 176.117 -0.156 0.000 0.999 355 I CA -1.038 59.986 61.300 -0.460 0.000 1.129 355 I CB 1.630 39.471 38.000 -0.264 0.000 1.288 355 I HN 0.975 nan 8.210 nan 0.000 0.444 356 A N 9.291 131.951 122.820 -0.267 0.000 2.445 356 A HA 0.455 4.803 4.320 0.047 0.000 0.242 356 A C -2.331 175.275 177.584 0.036 0.000 1.075 356 A CA -0.929 51.129 52.037 0.035 0.000 0.777 356 A CB -0.394 18.604 19.000 -0.004 0.000 1.013 356 A HN 0.416 nan 8.150 nan 0.000 0.493 357 P HA 0.142 nan 4.420 nan 0.000 0.274 357 P C -0.373 176.962 177.300 0.059 0.000 1.231 357 P CA -0.240 62.893 63.100 0.056 0.000 0.790 357 P CB 1.099 32.822 31.700 0.039 0.000 0.951 358 S N 2.068 117.816 115.700 0.080 0.000 2.464 358 S HA 0.399 4.897 4.470 0.047 0.000 0.313 358 S C 0.525 175.160 174.600 0.058 0.000 1.078 358 S CA -0.795 57.459 58.200 0.090 0.000 1.096 358 S CB -1.328 61.975 63.200 0.170 0.000 1.032 358 S HN 0.340 nan 8.310 nan 0.000 0.498 359 I N 1.895 122.477 120.570 0.021 0.000 2.970 359 I HA 0.527 4.725 4.170 0.047 0.000 0.310 359 I C 0.390 176.503 176.117 -0.007 0.000 1.010 359 I CA -0.513 60.791 61.300 0.006 0.000 1.228 359 I CB 0.424 38.418 38.000 -0.010 0.000 1.433 359 I HN 0.506 nan 8.210 nan 0.000 0.573 360 N N 1.345 120.038 118.700 -0.011 0.000 2.850 360 N HA -0.164 4.605 4.740 0.047 0.000 0.249 360 N C -0.561 174.944 175.510 -0.010 0.000 1.060 360 N CA 1.005 54.038 53.050 -0.028 0.000 0.825 360 N CB -1.539 36.904 38.487 -0.073 0.000 1.132 360 N HN 0.646 nan 8.380 nan 0.000 0.564 361 I N 1.375 121.960 120.570 0.025 0.000 2.256 361 I HA 0.054 4.252 4.170 0.047 0.000 0.294 361 I C 1.431 177.580 176.117 0.053 0.000 1.127 361 I CA -0.082 61.249 61.300 0.052 0.000 1.247 361 I CB 0.327 38.378 38.000 0.084 0.000 1.460 361 I HN 0.031 nan 8.210 nan 0.000 0.511 362 E N 3.855 124.092 120.200 0.061 0.000 2.170 362 E HA -0.028 4.351 4.350 0.047 0.000 0.191 362 E C 0.510 177.163 176.600 0.088 0.000 0.981 362 E CA 0.658 57.102 56.400 0.072 0.000 0.830 362 E CB 0.432 30.183 29.700 0.085 0.000 0.775 362 E HN 0.543 nan 8.360 nan 0.000 0.470 363 E N 1.296 121.556 120.200 0.101 0.000 2.432 363 E HA 0.118 4.496 4.350 0.047 0.000 0.272 363 E C -1.107 175.527 176.600 0.057 0.000 0.937 363 E CA -0.304 56.147 56.400 0.085 0.000 0.812 363 E CB 1.046 30.819 29.700 0.121 0.000 1.377 363 E HN -0.013 nan 8.360 nan 0.000 0.399 364 L N 3.675 124.929 121.223 0.051 0.000 2.540 364 L HA 0.044 4.412 4.340 0.047 0.000 0.276 364 L C 0.354 177.243 176.870 0.032 0.000 1.212 364 L CA 0.966 55.837 54.840 0.050 0.000 0.893 364 L CB 0.503 42.581 42.059 0.032 0.000 1.138 364 L HN 0.764 nan 8.230 nan 0.000 0.491 365 D N 3.853 124.280 120.400 0.045 0.000 2.472 365 D HA -0.084 4.584 4.640 0.047 0.000 0.237 365 D C 0.976 177.283 176.300 0.012 0.000 1.141 365 D CA 0.144 54.160 54.000 0.026 0.000 0.875 365 D CB 0.917 41.755 40.800 0.063 0.000 1.192 365 D HN 0.601 nan 8.370 nan 0.000 0.450 366 E N 1.673 121.875 120.200 0.004 0.000 2.160 366 E HA -0.220 4.159 4.350 0.047 0.000 0.195 366 E C 1.628 178.229 176.600 0.002 0.000 0.991 366 E CA 0.954 57.356 56.400 0.003 0.000 0.810 366 E CB 0.177 29.880 29.700 0.004 0.000 0.742 366 E HN 0.554 nan 8.360 nan 0.000 0.466 367 Q N -0.655 119.150 119.800 0.007 0.000 2.378 367 Q HA 0.016 4.385 4.340 0.047 0.000 0.205 367 Q C 1.673 177.666 176.000 -0.012 0.000 0.954 367 Q CA 0.655 56.462 55.803 0.006 0.000 0.901 367 Q CB 0.293 29.043 28.738 0.020 0.000 0.981 367 Q HN 0.152 nan 8.270 nan 0.000 0.483 368 A N 0.746 123.552 122.820 -0.025 0.000 2.251 368 A HA 0.335 4.684 4.320 0.047 0.000 0.209 368 A C 0.941 178.485 177.584 -0.067 0.000 1.187 368 A CA 0.149 52.138 52.037 -0.080 0.000 0.823 368 A CB -0.085 18.847 19.000 -0.113 0.000 0.846 368 A HN 0.261 nan 8.150 nan 0.000 0.486 369 A N -1.193 121.607 122.820 -0.034 0.000 2.531 369 A HA 0.435 4.784 4.320 0.047 0.000 0.236 369 A C 1.731 179.298 177.584 -0.029 0.000 1.062 369 A CA 0.814 52.836 52.037 -0.025 0.000 0.760 369 A CB -0.478 18.516 19.000 -0.011 0.000 0.995 369 A HN 1.965 nan 8.150 nan 0.000 0.501 370 G N 1.106 109.890 108.800 -0.026 0.000 3.206 370 G HA2 -0.244 3.745 3.960 0.047 0.000 0.217 370 G HA3 -0.244 3.745 3.960 0.047 0.000 0.217 370 G C 0.466 175.344 174.900 -0.037 0.000 1.350 370 G CA 0.096 45.181 45.100 -0.025 0.000 0.836 370 G HN 1.106 nan 8.290 nan 0.000 0.548 371 L N 1.355 122.545 121.223 -0.055 0.000 2.517 371 L HA 0.079 4.447 4.340 0.047 0.000 0.294 371 L C 1.106 177.931 176.870 -0.076 0.000 1.264 371 L CA 0.719 55.514 54.840 -0.076 0.000 0.839 371 L CB 0.110 42.097 42.059 -0.119 0.000 1.098 371 L HN 0.555 nan 8.230 nan 0.000 0.525 372 N N 2.179 120.833 118.700 -0.077 0.000 3.234 372 N HA 0.293 5.061 4.740 0.047 0.000 0.272 372 N C -0.771 174.705 175.510 -0.056 0.000 1.254 372 N CA -0.472 52.544 53.050 -0.057 0.000 1.087 372 N CB 0.173 38.630 38.487 -0.049 0.000 1.356 372 N HN 0.424 nan 8.380 nan 0.000 0.511 373 I N 2.611 123.142 120.570 -0.066 0.000 2.301 373 I HA 0.064 4.263 4.170 0.047 0.000 0.292 373 I C 0.557 176.688 176.117 0.023 0.000 1.046 373 I CA -0.715 60.562 61.300 -0.039 0.000 1.282 373 I CB 1.279 39.217 38.000 -0.104 0.000 1.409 373 I HN 0.103 nan 8.210 nan 0.000 0.484 374 V N 5.072 125.022 119.914 0.061 0.000 2.455 374 V HA 0.233 4.381 4.120 0.047 0.000 0.273 374 V C 1.060 177.197 176.094 0.072 0.000 1.045 374 V CA 0.389 62.726 62.300 0.062 0.000 0.976 374 V CB 1.173 33.036 31.823 0.067 0.000 0.993 374 V HN 0.931 nan 8.190 nan 0.000 0.475 375 T N 1.585 116.171 114.554 0.054 0.000 3.092 375 T HA 0.429 4.808 4.350 0.047 0.000 0.258 375 T C 0.196 174.920 174.700 0.039 0.000 1.031 375 T CA -0.067 62.064 62.100 0.052 0.000 0.925 375 T CB -0.052 68.844 68.868 0.046 0.000 1.036 375 T HN 0.686 nan 8.240 nan 0.000 0.544 376 E N 0.975 121.198 120.200 0.038 0.000 2.314 376 E HA 0.474 4.852 4.350 0.047 0.000 0.272 376 E C -0.991 175.633 176.600 0.040 0.000 0.884 376 E CA -0.486 55.932 56.400 0.030 0.000 0.753 376 E CB 1.929 31.643 29.700 0.023 0.000 1.213 376 E HN 0.028 nan 8.360 nan 0.000 0.432 377 T N 2.364 116.941 114.554 0.038 0.000 2.793 377 T HA 0.246 4.624 4.350 0.047 0.000 0.289 377 T C -0.104 174.636 174.700 0.066 0.000 0.956 377 T CA 0.383 62.523 62.100 0.068 0.000 1.177 377 T CB -0.342 68.544 68.868 0.029 0.000 0.897 377 T HN 0.442 nan 8.240 nan 0.000 0.533 378 T N 1.556 116.163 114.554 0.087 0.000 2.792 378 T HA 0.350 4.729 4.350 0.047 0.000 0.280 378 T C -0.563 174.193 174.700 0.092 0.000 0.990 378 T CA -1.172 60.967 62.100 0.065 0.000 0.960 378 T CB 1.060 69.951 68.868 0.038 0.000 0.939 378 T HN 0.248 nan 8.240 nan 0.000 0.439 379 D N 2.697 123.144 120.400 0.078 0.000 2.390 379 D HA 0.443 5.112 4.640 0.047 0.000 0.249 379 D C 0.290 176.626 176.300 0.059 0.000 1.144 379 D CA 0.323 54.377 54.000 0.091 0.000 0.880 379 D CB 0.904 41.739 40.800 0.058 0.000 1.182 379 D HN 0.711 nan 8.370 nan 0.000 0.451 380 R N 1.009 121.544 120.500 0.059 0.000 2.664 380 R HA 0.126 4.495 4.340 0.047 0.000 0.260 380 R C -1.433 174.881 176.300 0.023 0.000 1.062 380 R CA -0.636 55.480 56.100 0.028 0.000 0.902 380 R CB 1.222 31.527 30.300 0.009 0.000 1.258 380 R HN 0.258 nan 8.270 nan 0.000 0.465 381 E N 4.543 124.752 120.200 0.016 0.000 2.105 381 E HA 0.224 4.602 4.350 0.047 0.000 0.285 381 E C -0.759 175.842 176.600 0.002 0.000 1.055 381 E CA -0.278 56.129 56.400 0.011 0.000 0.843 381 E CB 0.629 30.335 29.700 0.011 0.000 1.067 381 E HN 0.372 nan 8.360 nan 0.000 0.398 382 L N 2.901 124.119 121.223 -0.007 0.000 2.352 382 L HA 0.391 4.759 4.340 0.047 0.000 0.269 382 L C 0.959 177.829 176.870 -0.000 0.000 1.034 382 L CA -0.483 54.353 54.840 -0.007 0.000 0.806 382 L CB 1.768 43.811 42.059 -0.027 0.000 1.244 382 L HN 0.530 nan 8.230 nan 0.000 0.447 383 T N -1.735 112.824 114.554 0.008 0.000 3.115 383 T HA 0.091 4.470 4.350 0.047 0.000 0.256 383 T C 0.200 174.909 174.700 0.015 0.000 0.970 383 T CA 0.239 62.344 62.100 0.008 0.000 1.010 383 T CB 0.763 69.636 68.868 0.008 0.000 1.151 383 T HN 0.593 nan 8.240 nan 0.000 0.479 384 T N 3.046 117.613 114.554 0.023 0.000 2.841 384 T HA 0.692 5.071 4.350 0.047 0.000 0.285 384 T C -0.762 173.962 174.700 0.039 0.000 0.991 384 T CA -0.696 61.422 62.100 0.029 0.000 0.966 384 T CB 2.037 70.923 68.868 0.031 0.000 0.962 384 T HN 0.253 nan 8.240 nan 0.000 0.438 385 V N 1.176 121.117 119.914 0.045 0.000 2.823 385 V HA 0.855 5.004 4.120 0.047 0.000 0.312 385 V C -0.632 175.475 176.094 0.022 0.000 1.072 385 V CA -1.210 61.127 62.300 0.061 0.000 0.937 385 V CB 2.101 34.001 31.823 0.128 0.000 1.013 385 V HN 0.983 nan 8.190 nan 0.000 0.430 386 M N 3.062 122.647 119.600 -0.025 0.000 2.535 386 M HA 0.764 5.272 4.480 0.047 0.000 0.314 386 M C -0.924 175.329 176.300 -0.078 0.000 1.153 386 M CA -0.268 55.016 55.300 -0.027 0.000 0.924 386 M CB 2.202 34.812 32.600 0.018 0.000 1.710 386 M HN 0.953 nan 8.290 nan 0.000 0.451 387 S N 3.043 118.705 115.700 -0.064 0.000 2.614 387 S HA 0.575 5.073 4.470 0.047 0.000 0.288 387 S C -1.476 173.040 174.600 -0.140 0.000 1.137 387 S CA -0.788 57.352 58.200 -0.099 0.000 0.992 387 S CB 1.002 64.150 63.200 -0.085 0.000 1.026 387 S HN 0.843 nan 8.310 nan 0.000 0.486 388 N N 1.994 120.572 118.700 -0.203 0.000 2.443 388 N HA 0.597 5.366 4.740 0.047 0.000 0.295 388 N C -1.290 173.834 175.510 -0.643 0.000 1.076 388 N CA -0.388 52.410 53.050 -0.420 0.000 0.919 388 N CB 1.877 40.114 38.487 -0.417 0.000 1.176 388 N HN 0.456 nan 8.380 nan 0.000 0.487 389 S N 1.278 116.413 115.700 -0.941 0.000 2.619 389 S HA 0.630 5.129 4.470 0.047 0.000 0.280 389 S C -1.376 172.578 174.600 -1.076 0.000 1.150 389 S CA -0.582 57.084 58.200 -0.890 0.000 0.978 389 S CB 0.561 63.500 63.200 -0.435 0.000 1.041 389 S HN 0.296 nan 8.310 nan 0.000 0.485 390 F N 0.843 120.247 119.950 -0.911 0.000 2.563 390 F HA 0.887 5.441 4.527 0.045 0.000 0.316 390 F C 0.701 176.322 175.800 -0.298 0.000 1.076 390 F CA -0.894 56.811 58.000 -0.492 0.000 0.921 390 F CB 1.968 40.749 39.000 -0.365 0.000 1.209 390 F HN 0.684 nan 8.300 nan 0.000 0.462 391 G N 0.446 109.332 108.800 0.144 0.000 2.694 391 G HA2 0.594 4.582 3.960 0.047 0.000 0.290 391 G HA3 0.594 4.582 3.960 0.047 0.000 0.290 391 G C -1.537 173.528 174.900 0.275 0.000 1.386 391 G CA -0.731 44.445 45.100 0.128 0.000 0.872 391 G HN 0.205 nan 8.290 nan 0.000 0.475 392 F N 0.333 120.382 119.950 0.164 0.000 2.586 392 F HA 0.381 4.932 4.527 0.039 0.000 0.344 392 F C 1.759 177.618 175.800 0.098 0.000 1.188 392 F CA 1.014 59.094 58.000 0.133 0.000 1.359 392 F CB 0.612 39.692 39.000 0.134 0.000 1.129 392 F HN 1.178 nan 8.300 nan 0.000 0.609 393 G N 0.392 109.350 108.800 0.263 0.000 2.143 393 G HA2 0.027 4.015 3.960 0.047 0.000 0.249 393 G HA3 0.027 4.015 3.960 0.047 0.000 0.249 393 G C 0.845 175.816 174.900 0.119 0.000 0.981 393 G CA 0.414 45.602 45.100 0.147 0.000 0.665 393 G HN 1.923 nan 8.290 nan 0.000 0.528 394 G N -1.064 107.819 108.800 0.138 0.000 2.314 394 G HA2 0.091 4.080 3.960 0.047 0.000 0.292 394 G HA3 0.091 4.080 3.960 0.047 0.000 0.292 394 G C 0.301 175.262 174.900 0.102 0.000 1.059 394 G CA 1.313 46.469 45.100 0.094 0.000 0.982 394 G HN 1.948 nan 8.290 nan 0.000 0.505 395 T N 0.533 115.179 114.554 0.155 0.000 2.749 395 T HA 0.571 4.949 4.350 0.047 0.000 0.287 395 T C 0.094 174.952 174.700 0.263 0.000 0.970 395 T CA -0.616 61.601 62.100 0.194 0.000 0.980 395 T CB 0.269 69.265 68.868 0.213 0.000 0.924 395 T HN 0.385 nan 8.240 nan 0.000 0.456 396 N N 3.050 121.914 118.700 0.273 0.000 2.319 396 N HA 0.749 5.517 4.740 0.047 0.000 0.305 396 N C -1.249 174.385 175.510 0.206 0.000 1.103 396 N CA -0.737 52.509 53.050 0.327 0.000 0.815 396 N CB 2.169 40.822 38.487 0.276 0.000 1.288 396 N HN 0.731 nan 8.380 nan 0.000 0.493 397 A N 0.177 123.006 122.820 0.016 0.000 2.520 397 A HA 0.712 5.060 4.320 0.047 0.000 0.298 397 A C -0.713 176.800 177.584 -0.118 0.000 1.051 397 A CA -0.638 51.321 52.037 -0.131 0.000 0.690 397 A CB 1.717 20.379 19.000 -0.564 0.000 1.281 397 A HN 0.616 nan 8.150 nan 0.000 0.402 398 T N 0.889 115.431 114.554 -0.020 0.000 2.956 398 T HA 0.679 5.057 4.350 0.047 0.000 0.312 398 T C -1.369 173.362 174.700 0.051 0.000 1.151 398 T CA -0.467 61.615 62.100 -0.029 0.000 1.024 398 T CB 0.677 69.542 68.868 -0.005 0.000 1.140 398 T HN 0.672 nan 8.240 nan 0.000 0.473 399 L N 3.292 124.521 121.223 0.011 0.000 2.365 399 L HA 0.809 5.178 4.340 0.047 0.000 0.273 399 L C -0.768 176.111 176.870 0.015 0.000 1.000 399 L CA -1.277 53.583 54.840 0.032 0.000 0.819 399 L CB 2.409 44.452 42.059 -0.026 0.000 1.284 399 L HN 0.490 nan 8.230 nan 0.000 0.418 400 V N 3.676 123.609 119.914 0.031 0.000 2.409 400 V HA 0.497 4.645 4.120 0.047 0.000 0.291 400 V C -0.162 175.944 176.094 0.020 0.000 1.020 400 V CA -0.321 61.995 62.300 0.028 0.000 0.848 400 V CB 1.714 33.561 31.823 0.040 0.000 0.990 400 V HN 0.701 nan 8.190 nan 0.000 0.430 401 M N 5.088 124.696 119.600 0.014 0.000 2.383 401 M HA 0.649 5.157 4.480 0.047 0.000 0.325 401 M C -0.429 175.881 176.300 0.016 0.000 1.092 401 M CA -0.298 55.007 55.300 0.008 0.000 0.961 401 M CB 2.286 34.886 32.600 -0.001 0.000 1.672 401 M HN 0.519 nan 8.290 nan 0.000 0.438 402 R N 1.408 121.915 120.500 0.011 0.000 2.628 402 R HA 0.456 4.824 4.340 0.047 0.000 0.288 402 R C -1.114 175.187 176.300 0.001 0.000 0.980 402 R CA -0.787 55.320 56.100 0.011 0.000 0.891 402 R CB 1.793 32.100 30.300 0.013 0.000 1.188 402 R HN 0.618 nan 8.270 nan 0.000 0.450 403 K N 2.862 123.262 120.400 -0.001 0.000 2.350 403 K HA 0.108 4.457 4.320 0.047 0.000 0.279 403 K C -0.277 176.312 176.600 -0.019 0.000 1.027 403 K CA -0.269 56.010 56.287 -0.013 0.000 0.969 403 K CB 0.621 33.114 32.500 -0.012 0.000 0.954 403 K HN 0.261 nan 8.250 nan 0.000 0.474 404 L N 0.000 121.203 121.223 -0.034 0.000 2.949 404 L HA 0.000 4.368 4.340 0.047 0.000 0.249 404 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 404 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 404 L HN 0.000 nan 8.230 nan 0.000 0.502