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 2uz4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEIKDKQLT GLRFIDLFAG LGGFRLALES CGAECVYSNE WDKYAQEVYE DATA SEQUENCE MNFGEKPEGD ITQVNEKTIP DHDILCAGFP CQAFSISGKQ KGFEDSRGTL DATA SEQUENCE FFDIARIVRE KKPKVVFMEN VKNFASHDNG NTLEVVKNTM NELDYSFHAK DATA SEQUENCE VLNALDYGIP QKRENIYMIC FRNDLNIQNF QFPKPFELNT FVKDLLLPDS DATA SEQUENCE EVEHLVIDRK DLVMTNQEIE QTTPKTVRLG IVGKGGQGER IYSTRGIAIT DATA SEQUENCE LSAYGGGIFA KTGGYLVNGK TRKLHPRECA RVMGYPDSYK VHPSTSQAYK DATA SEQUENCE QFGNSVVINV LQYIAYNIGS SLNFKPY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.247 176.300 -0.089 0.000 1.140 1 M CA 0.000 55.231 55.300 -0.115 0.000 0.988 1 M CB 0.000 32.517 32.600 -0.138 0.000 1.302 2 I N -1.476 119.019 120.570 -0.125 0.000 3.076 2 I HA 0.738 4.908 4.170 -0.001 0.000 0.313 2 I C -0.493 175.577 176.117 -0.078 0.000 1.053 2 I CA -0.610 60.635 61.300 -0.093 0.000 1.048 2 I CB 1.774 39.708 38.000 -0.111 0.000 1.264 2 I HN 0.916 nan 8.210 nan 0.000 0.498 3 E N 2.262 122.431 120.200 -0.052 0.000 2.249 3 E HA 0.397 4.746 4.350 -0.001 0.000 0.280 3 E C -1.323 175.257 176.600 -0.034 0.000 1.016 3 E CA -0.747 55.634 56.400 -0.032 0.000 0.830 3 E CB 1.239 30.928 29.700 -0.018 0.000 1.081 3 E HN 0.469 nan 8.360 nan 0.000 0.395 4 I N 5.468 126.034 120.570 -0.007 0.000 2.382 4 I HA 0.139 4.309 4.170 -0.001 0.000 0.285 4 I C 0.795 176.944 176.117 0.053 0.000 1.007 4 I CA -0.303 61.010 61.300 0.022 0.000 1.142 4 I CB 1.260 39.303 38.000 0.073 0.000 1.289 4 I HN 0.681 nan 8.210 nan 0.000 0.453 5 K N 2.558 122.988 120.400 0.049 0.000 2.116 5 K HA 0.007 4.327 4.320 -0.001 0.000 0.203 5 K C -0.202 176.452 176.600 0.091 0.000 1.052 5 K CA 0.709 57.030 56.287 0.056 0.000 0.952 5 K CB 0.307 32.828 32.500 0.035 0.000 0.729 5 K HN 0.524 nan 8.250 nan 0.000 0.446 6 D N 2.611 123.103 120.400 0.153 0.000 2.411 6 D HA 0.049 4.688 4.640 -0.001 0.000 0.225 6 D C -0.381 176.021 176.300 0.171 0.000 1.156 6 D CA 0.045 54.147 54.000 0.170 0.000 0.874 6 D CB 0.999 41.943 40.800 0.240 0.000 1.034 6 D HN -0.199 nan 8.370 nan 0.000 0.502 7 K N 2.988 123.446 120.400 0.098 0.000 2.083 7 K HA 0.019 4.339 4.320 -0.001 0.000 0.246 7 K C 1.286 177.902 176.600 0.028 0.000 1.160 7 K CA -0.155 56.178 56.287 0.076 0.000 1.060 7 K CB 0.488 33.028 32.500 0.066 0.000 1.417 7 K HN 0.308 nan 8.250 nan 0.000 0.329 8 Q N 0.553 120.334 119.800 -0.032 0.000 2.234 8 Q HA -0.090 4.249 4.340 -0.001 0.000 0.206 8 Q C 1.213 177.184 176.000 -0.049 0.000 0.980 8 Q CA 1.168 56.896 55.803 -0.126 0.000 0.869 8 Q CB 0.104 28.621 28.738 -0.368 0.000 0.912 8 Q HN 0.509 nan 8.270 nan 0.000 0.436 9 L N 0.745 121.968 121.223 -0.000 0.000 2.685 9 L HA 0.137 4.477 4.340 -0.001 0.000 0.233 9 L C 0.319 177.229 176.870 0.067 0.000 1.173 9 L CA -0.294 54.569 54.840 0.038 0.000 0.961 9 L CB 0.011 42.101 42.059 0.052 0.000 1.217 9 L HN -0.127 nan 8.230 nan 0.000 0.478 10 T N 0.800 115.386 114.554 0.054 0.000 2.908 10 T HA 0.238 4.588 4.350 -0.001 0.000 0.301 10 T C 1.289 176.026 174.700 0.061 0.000 1.019 10 T CA 1.178 63.315 62.100 0.062 0.000 1.152 10 T CB 0.999 69.897 68.868 0.048 0.000 0.966 10 T HN 0.637 nan 8.240 nan 0.000 0.540 11 G N 2.428 111.270 108.800 0.071 0.000 2.199 11 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.254 11 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.254 11 G C 0.099 175.046 174.900 0.079 0.000 0.982 11 G CA -0.278 44.860 45.100 0.063 0.000 0.632 11 G HN 0.651 nan 8.290 nan 0.000 0.529 12 L N 0.457 121.744 121.223 0.107 0.000 2.334 12 L HA 0.685 5.025 4.340 -0.001 0.000 0.277 12 L C 0.837 177.824 176.870 0.195 0.000 1.075 12 L CA -0.863 54.059 54.840 0.138 0.000 0.804 12 L CB 1.229 43.373 42.059 0.142 0.000 1.174 12 L HN 0.123 nan 8.230 nan 0.000 0.438 13 R N 2.416 123.031 120.500 0.191 0.000 2.589 13 R HA 0.666 5.006 4.340 -0.001 0.000 0.293 13 R C -1.056 175.430 176.300 0.309 0.000 0.963 13 R CA -0.437 55.775 56.100 0.186 0.000 0.905 13 R CB 1.763 32.129 30.300 0.110 0.000 1.144 13 R HN 0.442 nan 8.270 nan 0.000 0.459 14 F N 0.714 120.738 119.950 0.123 0.000 2.650 14 F HA 0.711 5.237 4.527 -0.001 0.000 0.320 14 F C -0.895 174.916 175.800 0.019 0.000 1.091 14 F CA -1.674 56.392 58.000 0.110 0.000 0.962 14 F CB 1.103 40.165 39.000 0.103 0.000 1.363 14 F HN 0.417 nan 8.300 nan 0.000 0.482 15 I N -0.447 120.147 120.570 0.040 0.000 2.646 15 I HA 0.626 4.796 4.170 -0.001 0.000 0.299 15 I C -1.474 174.676 176.117 0.056 0.000 1.036 15 I CA -0.639 60.596 61.300 -0.108 0.000 1.074 15 I CB 2.098 39.953 38.000 -0.241 0.000 1.258 15 I HN 0.597 nan 8.210 nan 0.000 0.430 16 D N 5.971 126.343 120.400 -0.047 0.000 2.479 16 D HA 0.437 5.076 4.640 -0.001 0.000 0.247 16 D C -0.633 175.551 176.300 -0.194 0.000 1.119 16 D CA -0.212 53.773 54.000 -0.026 0.000 0.922 16 D CB 0.565 41.389 40.800 0.039 0.000 1.014 16 D HN 0.522 nan 8.370 nan 0.000 0.510 17 L N 2.585 123.690 121.223 -0.198 0.000 2.375 17 L HA 0.321 4.661 4.340 -0.001 0.000 0.271 17 L C 0.469 177.197 176.870 -0.236 0.000 1.107 17 L CA -0.908 53.722 54.840 -0.350 0.000 0.806 17 L CB 0.381 42.230 42.059 -0.350 0.000 1.146 17 L HN 0.336 nan 8.230 nan 0.000 0.447 18 F N 0.471 120.346 119.950 -0.125 0.000 3.004 18 F HA -0.299 4.228 4.527 -0.001 0.000 0.264 18 F C 1.566 177.347 175.800 -0.031 0.000 0.979 18 F CA 0.546 58.500 58.000 -0.076 0.000 0.896 18 F CB -1.908 37.075 39.000 -0.028 0.000 0.813 18 F HN 0.625 nan 8.300 nan 0.000 0.804 19 A N 0.242 123.035 122.820 -0.045 0.000 1.927 19 A HA 0.158 4.477 4.320 -0.001 0.000 0.220 19 A C 2.598 180.293 177.584 0.185 0.000 1.185 19 A CA 2.524 54.567 52.037 0.011 0.000 0.639 19 A CB -1.096 17.711 19.000 -0.321 0.000 0.820 19 A HN 1.952 nan 8.150 nan 0.000 0.451 20 G N -1.178 107.715 108.800 0.155 0.000 2.629 20 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.313 20 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.313 20 G C 0.837 175.934 174.900 0.327 0.000 1.217 20 G CA 0.640 45.863 45.100 0.205 0.000 0.994 20 G HN 0.816 nan 8.290 nan 0.000 0.549 21 L N 2.230 123.636 121.223 0.305 0.000 2.492 21 L HA 0.404 4.744 4.340 -0.001 0.000 0.223 21 L C 2.158 179.421 176.870 0.654 0.000 1.132 21 L CA 0.994 56.069 54.840 0.392 0.000 0.850 21 L CB -0.186 41.886 42.059 0.023 0.000 0.966 21 L HN 1.954 nan 8.230 nan 0.000 0.454 22 G N -0.406 108.757 108.800 0.604 0.000 2.165 22 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.226 22 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.226 22 G C 0.858 175.992 174.900 0.389 0.000 1.035 22 G CA 0.077 45.500 45.100 0.539 0.000 0.744 22 G HN 0.411 nan 8.290 nan 0.000 0.501 23 G N -0.018 108.978 108.800 0.328 0.000 2.440 23 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.218 23 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.218 23 G C 1.452 176.331 174.900 -0.035 0.000 1.154 23 G CA 1.552 46.699 45.100 0.078 0.000 0.767 23 G HN 0.506 nan 8.290 nan 0.000 0.552 24 F N 0.448 120.401 119.950 0.004 0.000 2.186 24 F HA 0.075 4.601 4.527 -0.001 0.000 0.299 24 F C 2.754 178.510 175.800 -0.073 0.000 1.090 24 F CA 1.388 59.337 58.000 -0.086 0.000 1.307 24 F CB -0.072 38.864 39.000 -0.107 0.000 1.019 24 F HN 0.034 nan 8.300 nan 0.000 0.489 25 R N 0.586 121.237 120.500 0.251 0.000 2.073 25 R HA -0.142 4.198 4.340 -0.001 0.000 0.234 25 R C 2.137 178.557 176.300 0.199 0.000 1.134 25 R CA 1.334 57.597 56.100 0.271 0.000 0.952 25 R CB -0.461 29.811 30.300 -0.048 0.000 0.850 25 R HN 0.286 nan 8.270 nan 0.000 0.433 26 L N 0.194 121.528 121.223 0.185 0.000 2.012 26 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 26 L C 2.732 179.617 176.870 0.026 0.000 1.073 26 L CA 1.468 56.398 54.840 0.150 0.000 0.748 26 L CB -0.675 41.414 42.059 0.051 0.000 0.891 26 L HN 0.364 nan 8.230 nan 0.000 0.431 27 A N 0.058 122.840 122.820 -0.064 0.000 1.865 27 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 27 A C 2.212 179.759 177.584 -0.062 0.000 1.191 27 A CA 1.471 53.448 52.037 -0.100 0.000 0.623 27 A CB -0.717 18.183 19.000 -0.168 0.000 0.826 27 A HN 0.338 nan 8.150 nan 0.000 0.444 28 L N -0.667 120.478 121.223 -0.130 0.000 2.141 28 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 28 L C 2.468 179.318 176.870 -0.034 0.000 1.094 28 L CA 1.575 56.278 54.840 -0.229 0.000 0.763 28 L CB -0.989 40.530 42.059 -0.899 0.000 0.908 28 L HN 0.550 nan 8.230 nan 0.000 0.437 29 E N 0.130 120.390 120.200 0.100 0.000 2.150 29 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 29 E C 2.207 178.880 176.600 0.121 0.000 0.985 29 E CA 1.381 57.899 56.400 0.196 0.000 0.814 29 E CB 0.004 29.855 29.700 0.251 0.000 0.752 29 E HN 0.483 nan 8.360 nan 0.000 0.466 30 S N -0.022 115.724 115.700 0.077 0.000 2.474 30 S HA -0.106 4.364 4.470 -0.001 0.000 0.235 30 S C 1.865 176.504 174.600 0.064 0.000 0.997 30 S CA 0.601 58.834 58.200 0.055 0.000 0.949 30 S CB -0.234 62.974 63.200 0.013 0.000 0.766 30 S HN 0.245 nan 8.310 nan 0.000 0.517 31 C N 1.200 120.541 119.300 0.069 0.000 2.754 31 C HA 0.648 5.107 4.460 -0.001 0.000 0.276 31 C C 1.956 176.995 174.990 0.082 0.000 1.264 31 C CA -0.215 58.854 59.018 0.086 0.000 1.700 31 C CB -1.131 26.655 27.740 0.076 0.000 1.885 31 C HN 0.873 nan 8.230 nan 0.000 0.607 32 G N 0.583 109.440 108.800 0.095 0.000 2.175 32 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.244 32 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.244 32 G C 0.153 175.133 174.900 0.134 0.000 0.982 32 G CA 0.197 45.358 45.100 0.102 0.000 0.641 32 G HN 0.849 nan 8.290 nan 0.000 0.527 33 A N -0.223 122.704 122.820 0.178 0.000 2.304 33 A HA 0.709 5.028 4.320 -0.001 0.000 0.271 33 A C 0.339 178.153 177.584 0.383 0.000 1.091 33 A CA 0.392 52.601 52.037 0.287 0.000 0.812 33 A CB 0.684 19.872 19.000 0.313 0.000 1.056 33 A HN 0.569 nan 8.150 nan 0.000 0.489 34 E N 0.397 120.789 120.200 0.320 0.000 2.158 34 E HA 0.376 4.726 4.350 -0.001 0.000 0.271 34 E C -1.160 175.281 176.600 -0.266 0.000 0.911 34 E CA -0.589 55.873 56.400 0.104 0.000 0.767 34 E CB 1.312 31.045 29.700 0.055 0.000 1.120 34 E HN 0.736 nan 8.360 nan 0.000 0.405 35 C N 4.931 123.887 119.300 -0.574 0.000 2.514 35 C HA 0.339 4.799 4.460 -0.001 0.000 0.392 35 C C 1.307 176.026 174.990 -0.451 0.000 1.294 35 C CA -0.217 58.149 59.018 -1.088 0.000 1.957 35 C CB -0.495 26.740 27.740 -0.840 0.000 2.541 35 C HN 0.677 nan 8.230 nan 0.000 0.569 36 V N 3.362 123.063 119.914 -0.356 0.000 3.432 36 V HA 0.417 4.537 4.120 -0.001 0.000 0.298 36 V C -0.331 175.758 176.094 -0.008 0.000 1.464 36 V CA -0.025 62.201 62.300 -0.123 0.000 1.046 36 V CB -0.850 30.943 31.823 -0.049 0.000 0.887 36 V HN 0.868 nan 8.190 nan 0.000 0.441 37 Y N 0.787 120.940 120.300 -0.244 0.000 2.465 37 Y HA 0.624 5.173 4.550 -0.001 0.000 0.323 37 Y C -0.976 174.788 175.900 -0.227 0.000 1.191 37 Y CA -0.178 57.800 58.100 -0.204 0.000 1.082 37 Y CB 1.551 39.888 38.460 -0.204 0.000 1.334 37 Y HN 0.270 nan 8.280 nan 0.000 0.449 38 S N 5.538 120.647 115.700 -0.984 0.000 2.549 38 S HA 0.649 5.119 4.470 -0.001 0.000 0.280 38 S C -1.907 172.028 174.600 -1.108 0.000 1.109 38 S CA -0.851 56.842 58.200 -0.844 0.000 0.905 38 S CB 2.289 65.121 63.200 -0.612 0.000 1.081 38 S HN 0.783 nan 8.310 nan 0.000 0.477 39 N N 0.911 119.140 118.700 -0.786 0.000 2.371 39 N HA 0.477 5.217 4.740 -0.001 0.000 0.291 39 N C -2.001 173.240 175.510 -0.448 0.000 1.053 39 N CA -0.074 52.623 53.050 -0.589 0.000 0.870 39 N CB 2.228 40.433 38.487 -0.470 0.000 1.503 39 N HN 0.873 nan 8.380 nan 0.000 0.485 40 E N 3.506 123.526 120.200 -0.300 0.000 2.406 40 E HA 0.186 4.536 4.350 -0.001 0.000 0.297 40 E C -0.394 176.244 176.600 0.062 0.000 0.917 40 E CA -0.646 55.676 56.400 -0.130 0.000 0.795 40 E CB -0.014 29.590 29.700 -0.160 0.000 1.285 40 E HN 0.526 nan 8.360 nan 0.000 0.400 41 W N 4.627 125.883 121.300 -0.073 0.000 3.197 41 W HA 0.373 5.033 4.660 -0.001 0.000 0.274 41 W C -0.185 176.312 176.519 -0.037 0.000 1.297 41 W CA -0.180 57.135 57.345 -0.049 0.000 1.662 41 W CB -0.306 29.145 29.460 -0.014 0.000 1.106 41 W HN 0.479 nan 8.180 nan 0.000 0.663 42 D N 2.679 123.268 120.400 0.314 0.000 2.348 42 D HA -0.022 4.618 4.640 -0.001 0.000 0.253 42 D C 1.259 177.522 176.300 -0.063 0.000 1.161 42 D CA 0.125 54.149 54.000 0.040 0.000 0.876 42 D CB 1.593 42.484 40.800 0.152 0.000 1.160 42 D HN 0.040 nan 8.370 nan 0.000 0.459 43 K N 3.438 123.689 120.400 -0.247 0.000 2.034 43 K HA -0.262 4.058 4.320 -0.001 0.000 0.214 43 K C 1.305 177.686 176.600 -0.365 0.000 1.051 43 K CA 1.668 57.718 56.287 -0.396 0.000 0.931 43 K CB -0.136 31.935 32.500 -0.716 0.000 0.715 43 K HN 0.517 nan 8.250 nan 0.000 0.446 44 Y N 0.047 120.332 120.300 -0.024 0.000 2.314 44 Y HA 0.007 4.557 4.550 -0.001 0.000 0.293 44 Y C 2.372 178.254 175.900 -0.030 0.000 1.129 44 Y CA 0.806 58.855 58.100 -0.086 0.000 1.201 44 Y CB -0.587 37.656 38.460 -0.361 0.000 0.999 44 Y HN 0.210 nan 8.280 nan 0.000 0.541 45 A N 0.115 122.999 122.820 0.107 0.000 1.930 45 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 45 A C 2.102 179.798 177.584 0.187 0.000 1.175 45 A CA 1.461 53.581 52.037 0.138 0.000 0.627 45 A CB -0.590 18.488 19.000 0.129 0.000 0.815 45 A HN 0.510 nan 8.150 nan 0.000 0.443 46 Q N -0.333 119.536 119.800 0.114 0.000 2.124 46 Q HA -0.198 4.142 4.340 -0.001 0.000 0.202 46 Q C 1.904 178.011 176.000 0.178 0.000 0.977 46 Q CA 1.614 57.482 55.803 0.108 0.000 0.850 46 Q CB -0.189 28.562 28.738 0.022 0.000 0.901 46 Q HN 0.783 nan 8.270 nan 0.000 0.429 47 E N 0.219 120.526 120.200 0.179 0.000 2.028 47 E HA -0.148 4.201 4.350 -0.001 0.000 0.191 47 E C 2.131 178.851 176.600 0.199 0.000 0.988 47 E CA 1.194 57.707 56.400 0.188 0.000 0.799 47 E CB -0.172 29.679 29.700 0.252 0.000 0.755 47 E HN 0.107 nan 8.360 nan 0.000 0.447 48 V N 0.532 120.625 119.914 0.298 0.000 2.490 48 V HA -0.257 3.863 4.120 -0.001 0.000 0.250 48 V C 1.923 178.122 176.094 0.176 0.000 1.061 48 V CA 1.634 64.059 62.300 0.208 0.000 1.064 48 V CB -0.393 31.593 31.823 0.272 0.000 0.670 48 V HN 0.308 nan 8.190 nan 0.000 0.461 49 Y N 1.059 121.469 120.300 0.182 0.000 2.163 49 Y HA -0.212 4.338 4.550 -0.001 0.000 0.288 49 Y C 2.604 178.638 175.900 0.224 0.000 1.136 49 Y CA 2.484 60.757 58.100 0.288 0.000 1.147 49 Y CB -0.083 38.526 38.460 0.249 0.000 0.987 49 Y HN 0.405 nan 8.280 nan 0.000 0.509 50 E N -0.276 120.111 120.200 0.311 0.000 2.150 50 E HA -0.251 4.099 4.350 -0.001 0.000 0.193 50 E C 2.264 178.876 176.600 0.020 0.000 0.985 50 E CA 1.039 57.547 56.400 0.179 0.000 0.814 50 E CB -0.194 29.589 29.700 0.138 0.000 0.752 50 E HN 0.542 nan 8.360 nan 0.000 0.466 51 M N 0.411 119.991 119.600 -0.033 0.000 2.213 51 M HA -0.159 4.320 4.480 -0.001 0.000 0.263 51 M C 1.388 177.526 176.300 -0.271 0.000 1.062 51 M CA 1.316 56.537 55.300 -0.132 0.000 1.105 51 M CB 0.120 32.636 32.600 -0.140 0.000 1.385 51 M HN 0.101 nan 8.290 nan 0.000 0.417 52 N N -1.410 117.034 118.700 -0.427 0.000 2.414 52 N HA 0.054 4.794 4.740 -0.001 0.000 0.177 52 N C 0.625 175.602 175.510 -0.888 0.000 1.062 52 N CA 0.879 53.457 53.050 -0.786 0.000 0.890 52 N CB 0.439 38.176 38.487 -1.249 0.000 1.070 52 N HN 0.306 nan 8.380 nan 0.000 0.454 53 F N -0.391 119.420 119.950 -0.231 0.000 2.728 53 F HA 0.353 4.880 4.527 -0.001 0.000 0.314 53 F C 1.623 177.385 175.800 -0.064 0.000 1.094 53 F CA 0.030 57.924 58.000 -0.177 0.000 1.217 53 F CB 0.387 39.184 39.000 -0.338 0.000 1.056 53 F HN -0.039 nan 8.300 nan 0.000 0.577 54 G N 1.169 110.015 108.800 0.077 0.000 2.162 54 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.260 54 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.260 54 G C 0.038 175.004 174.900 0.110 0.000 0.976 54 G CA 0.490 45.632 45.100 0.071 0.000 0.655 54 G HN 0.497 nan 8.290 nan 0.000 0.533 55 E N -0.861 119.452 120.200 0.188 0.000 2.317 55 E HA 0.695 5.044 4.350 -0.001 0.000 0.270 55 E C -0.534 176.189 176.600 0.205 0.000 0.885 55 E CA -1.341 55.158 56.400 0.164 0.000 0.760 55 E CB 1.804 31.594 29.700 0.150 0.000 1.227 55 E HN 0.145 nan 8.360 nan 0.000 0.434 56 K N 3.026 123.484 120.400 0.098 0.000 2.234 56 K HA 0.322 4.641 4.320 -0.001 0.000 0.277 56 K C -2.386 174.184 176.600 -0.050 0.000 1.038 56 K CA -1.977 54.342 56.287 0.054 0.000 0.888 56 K CB 0.722 33.238 32.500 0.027 0.000 1.091 56 K HN 0.330 nan 8.250 nan 0.000 0.467 57 P HA -0.047 nan 4.420 nan 0.000 0.269 57 P C -0.922 176.242 177.300 -0.227 0.000 1.215 57 P CA -0.187 62.707 63.100 -0.342 0.000 0.780 57 P CB 0.599 31.974 31.700 -0.542 0.000 0.898 58 E N 0.806 120.840 120.200 -0.276 0.000 2.383 58 E HA 0.321 4.670 4.350 -0.001 0.000 0.264 58 E C 0.558 177.100 176.600 -0.097 0.000 1.050 58 E CA -0.519 55.804 56.400 -0.128 0.000 0.896 58 E CB 0.341 30.016 29.700 -0.041 0.000 0.982 58 E HN 0.529 nan 8.360 nan 0.000 0.424 59 G N 2.101 110.896 108.800 -0.008 0.000 2.508 59 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.278 59 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.278 59 G C -0.425 174.518 174.900 0.071 0.000 1.389 59 G CA -0.341 44.802 45.100 0.072 0.000 1.050 59 G HN 0.770 nan 8.290 nan 0.000 0.522 60 D N -0.878 119.649 120.400 0.212 0.000 7.447 60 D HA -0.173 4.467 4.640 -0.001 0.000 0.144 60 D C 1.400 177.673 176.300 -0.045 0.000 1.224 60 D CA 0.090 54.166 54.000 0.126 0.000 0.817 60 D CB -0.028 40.951 40.800 0.298 0.000 1.592 60 D HN 0.210 nan 8.370 nan 0.000 0.920 61 I N 3.734 124.184 120.570 -0.199 0.000 2.454 61 I HA -0.236 3.934 4.170 -0.001 0.000 0.254 61 I C 2.420 178.477 176.117 -0.100 0.000 1.156 61 I CA 1.982 63.170 61.300 -0.188 0.000 1.433 61 I CB -0.262 37.519 38.000 -0.365 0.000 1.082 61 I HN 0.605 nan 8.210 nan 0.000 0.432 62 T N -2.484 112.024 114.554 -0.076 0.000 3.072 62 T HA -0.085 4.264 4.350 -0.001 0.000 0.266 62 T C 1.522 176.222 174.700 -0.000 0.000 1.127 62 T CA 0.800 62.887 62.100 -0.022 0.000 1.107 62 T CB -0.195 68.676 68.868 0.004 0.000 0.910 62 T HN 0.326 nan 8.240 nan 0.000 0.513 63 Q N 0.352 120.156 119.800 0.007 0.000 2.247 63 Q HA 0.377 4.716 4.340 -0.001 0.000 0.211 63 Q C 0.098 176.099 176.000 0.002 0.000 0.861 63 Q CA -0.009 55.805 55.803 0.018 0.000 0.949 63 Q CB 0.830 29.595 28.738 0.045 0.000 1.115 63 Q HN 0.420 nan 8.270 nan 0.000 0.507 64 V N 2.793 122.698 119.914 -0.015 0.000 2.498 64 V HA 0.132 4.251 4.120 -0.001 0.000 0.279 64 V C 0.514 176.580 176.094 -0.046 0.000 1.048 64 V CA -0.680 61.604 62.300 -0.026 0.000 0.967 64 V CB 1.333 33.142 31.823 -0.024 0.000 0.988 64 V HN 0.218 nan 8.190 nan 0.000 0.473 65 N N 4.724 123.395 118.700 -0.048 0.000 2.405 65 N HA 0.011 4.750 4.740 -0.001 0.000 0.260 65 N C 1.407 176.867 175.510 -0.084 0.000 1.152 65 N CA -0.272 52.745 53.050 -0.055 0.000 0.948 65 N CB 1.063 39.523 38.487 -0.044 0.000 1.111 65 N HN 0.835 nan 8.380 nan 0.000 0.485 66 E N 4.449 124.598 120.200 -0.084 0.000 2.284 66 E HA -0.237 4.113 4.350 -0.001 0.000 0.200 66 E C 0.348 176.889 176.600 -0.099 0.000 1.008 66 E CA 1.411 57.749 56.400 -0.102 0.000 0.829 66 E CB -0.099 29.555 29.700 -0.077 0.000 0.744 66 E HN 0.606 nan 8.360 nan 0.000 0.491 67 K N 0.530 120.883 120.400 -0.078 0.000 2.366 67 K HA -0.024 4.295 4.320 -0.001 0.000 0.198 67 K C 2.150 178.700 176.600 -0.082 0.000 1.044 67 K CA 1.436 57.684 56.287 -0.067 0.000 0.973 67 K CB -0.059 32.412 32.500 -0.048 0.000 0.767 67 K HN 0.365 nan 8.250 nan 0.000 0.475 68 T N -1.206 113.284 114.554 -0.106 0.000 3.081 68 T HA 0.134 4.483 4.350 -0.001 0.000 0.255 68 T C 0.806 175.385 174.700 -0.202 0.000 1.113 68 T CA -0.110 61.919 62.100 -0.119 0.000 1.082 68 T CB -0.203 68.607 68.868 -0.097 0.000 0.939 68 T HN -0.052 nan 8.240 nan 0.000 0.506 69 I N 3.092 123.498 120.570 -0.274 0.000 2.496 69 I HA 0.261 4.431 4.170 -0.001 0.000 0.285 69 I C -2.170 173.811 176.117 -0.227 0.000 1.080 69 I CA -2.584 58.444 61.300 -0.454 0.000 1.404 69 I CB 0.833 38.547 38.000 -0.478 0.000 1.403 69 I HN 0.025 nan 8.210 nan 0.000 0.539 70 P HA -0.008 nan 4.420 nan 0.000 0.269 70 P C -0.974 176.382 177.300 0.094 0.000 1.217 70 P CA -0.157 62.919 63.100 -0.042 0.000 0.783 70 P CB 0.391 32.078 31.700 -0.021 0.000 0.898 71 D N 1.793 122.229 120.400 0.059 0.000 2.399 71 D HA 0.129 4.768 4.640 -0.001 0.000 0.241 71 D C 0.359 176.728 176.300 0.115 0.000 1.133 71 D CA 0.975 54.995 54.000 0.033 0.000 0.890 71 D CB 0.092 40.883 40.800 -0.014 0.000 1.201 71 D HN 0.543 nan 8.370 nan 0.000 0.432 72 H N -1.228 117.848 119.070 0.010 0.000 3.014 72 H HA 0.277 4.832 4.556 -0.001 0.000 0.337 72 H C -0.709 174.660 175.328 0.069 0.000 1.320 72 H CA -0.654 55.419 56.048 0.041 0.000 1.128 72 H CB 1.138 30.928 29.762 0.047 0.000 1.862 72 H HN 0.179 nan 8.280 nan 0.000 0.536 73 D N 0.683 121.168 120.400 0.140 0.000 2.338 73 D HA 0.232 4.872 4.640 -0.001 0.000 0.208 73 D C 0.495 176.899 176.300 0.174 0.000 0.997 73 D CA 0.766 54.828 54.000 0.103 0.000 0.880 73 D CB 1.561 42.433 40.800 0.119 0.000 0.980 73 D HN 0.360 nan 8.370 nan 0.000 0.509 74 I N 1.477 122.231 120.570 0.307 0.000 2.499 74 I HA 0.252 4.422 4.170 -0.001 0.000 0.288 74 I C -0.895 175.449 176.117 0.378 0.000 1.048 74 I CA -0.767 60.707 61.300 0.290 0.000 1.062 74 I CB 3.130 41.266 38.000 0.228 0.000 1.238 74 I HN -0.209 nan 8.210 nan 0.000 0.426 75 L N 6.284 127.670 121.223 0.270 0.000 2.272 75 L HA 0.566 4.906 4.340 -0.001 0.000 0.289 75 L C -0.928 175.958 176.870 0.025 0.000 1.032 75 L CA -0.108 54.814 54.840 0.138 0.000 0.810 75 L CB 0.786 42.922 42.059 0.128 0.000 1.205 75 L HN 0.691 nan 8.230 nan 0.000 0.422 76 C N 4.820 124.073 119.300 -0.079 0.000 2.329 76 C HA 0.896 5.355 4.460 -0.001 0.000 0.329 76 C C 0.245 174.926 174.990 -0.514 0.000 1.275 76 C CA -0.519 58.233 59.018 -0.444 0.000 1.726 76 C CB 0.566 27.989 27.740 -0.528 0.000 2.291 76 C HN 0.904 nan 8.230 nan 0.000 0.514 77 A N 2.030 124.458 122.820 -0.654 0.000 2.509 77 A HA 0.661 4.981 4.320 -0.001 0.000 0.282 77 A C -0.245 177.268 177.584 -0.118 0.000 1.054 77 A CA -0.124 51.799 52.037 -0.190 0.000 0.820 77 A CB 0.404 19.496 19.000 0.153 0.000 1.333 77 A HN 1.155 nan 8.150 nan 0.000 0.409 78 G N 2.752 111.534 108.800 -0.029 0.000 3.288 78 G HA2 0.531 4.491 3.960 -0.001 0.000 0.337 78 G HA3 0.531 4.491 3.960 -0.001 0.000 0.337 78 G C 0.012 174.878 174.900 -0.057 0.000 1.142 78 G CA -0.468 44.654 45.100 0.037 0.000 1.304 78 G HN 0.906 nan 8.290 nan 0.000 0.475 79 F N 1.576 121.320 119.950 -0.343 0.000 2.440 79 F HA 0.587 5.113 4.527 -0.001 0.000 0.323 79 F C -2.160 173.397 175.800 -0.405 0.000 1.192 79 F CA -3.600 53.950 58.000 -0.750 0.000 1.252 79 F CB -0.764 37.711 39.000 -0.874 0.000 1.214 79 F HN 0.070 nan 8.300 nan 0.000 0.578 80 P HA -0.036 nan 4.420 nan 0.000 0.264 80 P C 0.256 177.560 177.300 0.006 0.000 1.179 80 P CA 0.295 63.366 63.100 -0.049 0.000 0.763 80 P CB 0.274 31.985 31.700 0.018 0.000 0.806 81 C N 0.749 120.060 119.300 0.019 0.000 3.559 81 C HA 0.207 4.666 4.460 -0.001 0.000 0.314 81 C C 1.822 176.832 174.990 0.035 0.000 1.419 81 C CA 0.003 59.068 59.018 0.078 0.000 1.775 81 C CB -1.055 26.674 27.740 -0.019 0.000 2.430 81 C HN 0.429 nan 8.230 nan 0.000 0.686 82 Q N 2.840 122.635 119.800 -0.008 0.000 2.152 82 Q HA -0.043 4.296 4.340 -0.001 0.000 0.206 82 Q C 2.316 178.199 176.000 -0.194 0.000 0.985 82 Q CA 2.435 58.197 55.803 -0.068 0.000 0.863 82 Q CB -0.385 28.298 28.738 -0.091 0.000 0.904 82 Q HN 0.829 nan 8.270 nan 0.000 0.422 83 A N -1.021 121.568 122.820 -0.385 0.000 2.206 83 A HA 0.045 4.365 4.320 -0.001 0.000 0.211 83 A C 1.043 177.991 177.584 -1.060 0.000 1.158 83 A CA 0.599 52.202 52.037 -0.723 0.000 0.761 83 A CB -0.167 18.270 19.000 -0.938 0.000 0.801 83 A HN 0.401 nan 8.150 nan 0.000 0.473 84 F N -1.463 118.359 119.950 -0.213 0.000 2.789 84 F HA 0.255 4.782 4.527 -0.001 0.000 0.320 84 F C 1.282 177.012 175.800 -0.117 0.000 1.079 84 F CA 0.078 57.889 58.000 -0.315 0.000 1.205 84 F CB 0.027 38.912 39.000 -0.192 0.000 1.046 84 F HN 0.055 nan 8.300 nan 0.000 0.586 85 S N 1.726 117.457 115.700 0.052 0.000 2.568 85 S HA 0.041 4.511 4.470 -0.001 0.000 0.282 85 S C 1.434 176.061 174.600 0.044 0.000 1.338 85 S CA -0.421 57.812 58.200 0.054 0.000 1.045 85 S CB 0.519 63.740 63.200 0.036 0.000 0.873 85 S HN 0.410 nan 8.310 nan 0.000 0.516 86 I N 3.828 124.429 120.570 0.051 0.000 2.614 86 I HA -0.067 4.103 4.170 -0.001 0.000 0.258 86 I C 2.040 178.177 176.117 0.033 0.000 1.189 86 I CA 1.194 62.522 61.300 0.046 0.000 1.462 86 I CB -0.234 37.791 38.000 0.042 0.000 1.092 86 I HN 0.706 nan 8.210 nan 0.000 0.442 87 S N -0.093 115.625 115.700 0.031 0.000 2.558 87 S HA 0.184 4.654 4.470 -0.001 0.000 0.217 87 S C 0.929 175.538 174.600 0.015 0.000 0.975 87 S CA 0.370 58.587 58.200 0.028 0.000 0.912 87 S CB -0.254 62.970 63.200 0.039 0.000 0.776 87 S HN 0.594 nan 8.310 nan 0.000 0.526 88 G N 0.288 109.088 108.800 0.000 0.000 2.828 88 G HA2 0.384 4.344 3.960 -0.001 0.000 0.244 88 G HA3 0.384 4.344 3.960 -0.001 0.000 0.244 88 G C 0.056 174.940 174.900 -0.026 0.000 1.365 88 G CA -0.521 44.563 45.100 -0.026 0.000 1.041 88 G HN 0.268 nan 8.290 nan 0.000 0.560 89 K N -0.134 120.238 120.400 -0.047 0.000 2.444 89 K HA 0.069 4.389 4.320 -0.001 0.000 0.193 89 K C 0.366 176.952 176.600 -0.024 0.000 1.024 89 K CA 0.126 56.393 56.287 -0.034 0.000 1.077 89 K CB 0.168 32.643 32.500 -0.043 0.000 0.833 89 K HN 0.502 nan 8.250 nan 0.000 0.517 90 Q N 0.081 119.855 119.800 -0.043 0.000 2.435 90 Q HA -0.262 4.078 4.340 -0.001 0.000 0.286 90 Q C 0.105 176.144 176.000 0.064 0.000 1.229 90 Q CA 0.637 56.447 55.803 0.011 0.000 0.884 90 Q CB -1.223 27.616 28.738 0.169 0.000 1.245 90 Q HN 0.307 nan 8.270 nan 0.000 0.488 91 K N -0.146 120.205 120.400 -0.082 0.000 2.439 91 K HA -0.001 4.319 4.320 -0.001 0.000 0.197 91 K C 1.487 178.046 176.600 -0.069 0.000 1.041 91 K CA 0.557 56.819 56.287 -0.041 0.000 0.970 91 K CB -0.016 32.450 32.500 -0.057 0.000 0.773 91 K HN 0.561 nan 8.250 nan 0.000 0.479 92 G N 1.825 110.400 108.800 -0.376 0.000 2.634 92 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.309 92 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.309 92 G C 0.571 175.337 174.900 -0.223 0.000 1.265 92 G CA 0.567 45.324 45.100 -0.572 0.000 0.998 92 G HN 0.212 nan 8.290 nan 0.000 0.551 93 F N 2.029 122.148 119.950 0.282 0.000 2.494 93 F HA 0.104 4.631 4.527 -0.001 0.000 0.298 93 F C 2.674 178.581 175.800 0.179 0.000 1.106 93 F CA 1.680 59.870 58.000 0.318 0.000 1.452 93 F CB -0.113 39.127 39.000 0.401 0.000 1.085 93 F HN 0.289 nan 8.300 nan 0.000 0.569 94 E N -0.302 120.045 120.200 0.246 0.000 2.481 94 E HA -0.071 4.279 4.350 -0.001 0.000 0.195 94 E C 0.440 177.094 176.600 0.089 0.000 1.047 94 E CA 0.296 56.785 56.400 0.148 0.000 0.867 94 E CB -0.363 29.397 29.700 0.101 0.000 0.858 94 E HN 0.312 nan 8.360 nan 0.000 0.513 95 D N 0.367 120.798 120.400 0.051 0.000 2.255 95 D HA 0.032 4.672 4.640 -0.001 0.000 0.249 95 D C 1.120 177.461 176.300 0.068 0.000 1.078 95 D CA 0.012 54.015 54.000 0.006 0.000 0.896 95 D CB 1.324 42.056 40.800 -0.113 0.000 1.194 95 D HN -0.095 nan 8.370 nan 0.000 0.429 96 S N 3.425 119.166 115.700 0.068 0.000 2.469 96 S HA -0.133 4.336 4.470 -0.001 0.000 0.238 96 S C 1.319 175.991 174.600 0.120 0.000 0.998 96 S CA 0.701 58.963 58.200 0.104 0.000 0.957 96 S CB -0.022 63.239 63.200 0.102 0.000 0.764 96 S HN 0.536 nan 8.310 nan 0.000 0.514 97 R N 0.392 120.942 120.500 0.085 0.000 2.362 97 R HA 0.291 4.630 4.340 -0.001 0.000 0.227 97 R C 1.693 178.044 176.300 0.085 0.000 0.905 97 R CA 0.410 56.563 56.100 0.087 0.000 1.067 97 R CB 0.117 30.454 30.300 0.061 0.000 1.078 97 R HN 0.473 nan 8.270 nan 0.000 0.516 98 G N 0.411 109.269 108.800 0.097 0.000 3.126 98 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.224 98 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.224 98 G C 0.963 176.203 174.900 0.567 0.000 1.142 98 G CA 0.128 45.333 45.100 0.174 0.000 0.759 98 G HN 0.291 nan 8.290 nan 0.000 0.550 99 T N -1.611 113.214 114.554 0.452 0.000 3.129 99 T HA 0.246 4.596 4.350 -0.001 0.000 0.267 99 T C 1.830 176.718 174.700 0.312 0.000 1.018 99 T CA -0.315 62.121 62.100 0.560 0.000 0.903 99 T CB 0.091 69.265 68.868 0.510 0.000 1.067 99 T HN -0.061 nan 8.240 nan 0.000 0.549 100 L N 0.470 121.798 121.223 0.175 0.000 2.265 100 L HA 0.111 4.450 4.340 -0.001 0.000 0.215 100 L C 1.986 178.752 176.870 -0.172 0.000 1.117 100 L CA 1.283 56.139 54.840 0.026 0.000 0.782 100 L CB -1.595 40.392 42.059 -0.120 0.000 0.914 100 L HN 0.393 nan 8.230 nan 0.000 0.441 101 F N 0.569 120.213 119.950 -0.511 0.000 2.216 101 F HA -0.234 4.293 4.527 -0.001 0.000 0.300 101 F C 2.085 177.518 175.800 -0.611 0.000 1.085 101 F CA 1.235 58.722 58.000 -0.855 0.000 1.326 101 F CB -0.422 37.972 39.000 -1.009 0.000 1.027 101 F HN -0.019 nan 8.300 nan 0.000 0.497 102 F N 0.537 120.285 119.950 -0.337 0.000 2.604 102 F HA -0.087 4.440 4.527 -0.001 0.000 0.298 102 F C 2.227 177.834 175.800 -0.322 0.000 1.131 102 F CA 0.844 58.610 58.000 -0.389 0.000 1.457 102 F CB -0.844 38.053 39.000 -0.172 0.000 1.095 102 F HN 0.060 nan 8.300 nan 0.000 0.574 103 D N 0.177 120.492 120.400 -0.142 0.000 2.183 103 D HA -0.039 4.601 4.640 -0.001 0.000 0.205 103 D C 2.478 178.673 176.300 -0.176 0.000 0.962 103 D CA 0.945 54.892 54.000 -0.089 0.000 0.849 103 D CB 0.003 40.806 40.800 0.005 0.000 0.978 103 D HN 0.276 nan 8.370 nan 0.000 0.488 104 I N 1.672 122.064 120.570 -0.297 0.000 2.179 104 I HA -0.241 3.928 4.170 -0.001 0.000 0.242 104 I C 2.645 178.525 176.117 -0.394 0.000 1.088 104 I CA 0.863 61.970 61.300 -0.321 0.000 1.357 104 I CB -0.198 37.553 38.000 -0.414 0.000 1.051 104 I HN -0.097 nan 8.210 nan 0.000 0.409 105 A N 0.827 123.276 122.820 -0.617 0.000 1.933 105 A HA -0.258 4.062 4.320 -0.001 0.000 0.218 105 A C 2.423 179.877 177.584 -0.217 0.000 1.175 105 A CA 1.877 53.646 52.037 -0.447 0.000 0.628 105 A CB -0.668 18.044 19.000 -0.480 0.000 0.814 105 A HN 0.391 nan 8.150 nan 0.000 0.444 106 R N -0.160 120.233 120.500 -0.178 0.000 2.081 106 R HA -0.083 4.256 4.340 -0.001 0.000 0.235 106 R C 1.875 178.123 176.300 -0.087 0.000 1.131 106 R CA 1.887 57.926 56.100 -0.101 0.000 0.960 106 R CB -0.410 29.842 30.300 -0.079 0.000 0.856 106 R HN 0.532 nan 8.270 nan 0.000 0.436 107 I N 0.277 120.785 120.570 -0.103 0.000 2.252 107 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 107 I C 2.232 178.327 176.117 -0.036 0.000 1.102 107 I CA 0.801 62.059 61.300 -0.070 0.000 1.385 107 I CB -0.123 37.829 38.000 -0.080 0.000 1.064 107 I HN 0.054 nan 8.210 nan 0.000 0.414 108 V N 0.874 120.745 119.914 -0.071 0.000 2.295 108 V HA -0.292 3.828 4.120 -0.001 0.000 0.246 108 V C 2.647 178.746 176.094 0.009 0.000 1.049 108 V CA 1.966 64.236 62.300 -0.051 0.000 1.024 108 V CB -0.761 30.950 31.823 -0.185 0.000 0.648 108 V HN 0.408 nan 8.190 nan 0.000 0.447 109 R N -0.042 120.450 120.500 -0.013 0.000 2.133 109 R HA -0.282 4.057 4.340 -0.001 0.000 0.247 109 R C 2.282 178.590 176.300 0.015 0.000 1.151 109 R CA 2.376 58.486 56.100 0.018 0.000 0.971 109 R CB -0.139 30.155 30.300 -0.010 0.000 0.866 109 R HN 0.607 nan 8.270 nan 0.000 0.447 110 E N -0.027 120.169 120.200 -0.006 0.000 2.102 110 E HA -0.071 4.279 4.350 -0.001 0.000 0.190 110 E C 1.285 177.878 176.600 -0.012 0.000 0.971 110 E CA 1.168 57.561 56.400 -0.012 0.000 0.821 110 E CB 0.285 29.968 29.700 -0.027 0.000 0.777 110 E HN 0.075 nan 8.360 nan 0.000 0.460 111 K N 0.587 120.984 120.400 -0.006 0.000 2.356 111 K HA 0.093 4.413 4.320 -0.001 0.000 0.195 111 K C -0.028 176.533 176.600 -0.065 0.000 1.037 111 K CA 0.130 56.393 56.287 -0.040 0.000 1.014 111 K CB 0.295 32.801 32.500 0.011 0.000 0.815 111 K HN -0.064 nan 8.250 nan 0.000 0.507 112 K N 1.767 122.182 120.400 0.025 0.000 4.075 112 K HA -0.148 4.171 4.320 -0.001 0.000 0.278 112 K C -2.424 174.212 176.600 0.059 0.000 0.862 112 K CA 0.378 56.733 56.287 0.114 0.000 0.762 112 K CB -1.605 30.933 32.500 0.063 0.000 1.660 112 K HN 0.307 nan 8.250 nan 0.000 0.437 113 P HA 0.092 nan 4.420 nan 0.000 0.274 113 P C 0.729 178.120 177.300 0.152 0.000 1.256 113 P CA -0.379 62.708 63.100 -0.023 0.000 0.795 113 P CB 0.784 32.459 31.700 -0.043 0.000 1.038 114 K N -0.592 119.871 120.400 0.105 0.000 2.097 114 K HA 0.060 4.379 4.320 -0.001 0.000 0.205 114 K C 0.445 177.169 176.600 0.206 0.000 1.050 114 K CA 1.108 57.476 56.287 0.135 0.000 0.938 114 K CB -0.096 32.474 32.500 0.116 0.000 0.718 114 K HN 0.262 nan 8.250 nan 0.000 0.442 115 V N 0.980 120.981 119.914 0.144 0.000 2.876 115 V HA 0.293 4.412 4.120 -0.001 0.000 0.312 115 V C -0.767 175.336 176.094 0.016 0.000 1.085 115 V CA -1.009 61.283 62.300 -0.014 0.000 0.945 115 V CB 2.345 34.050 31.823 -0.197 0.000 1.017 115 V HN -0.240 nan 8.190 nan 0.000 0.428 116 V N 4.190 124.058 119.914 -0.077 0.000 2.407 116 V HA 0.474 4.594 4.120 -0.001 0.000 0.291 116 V C -1.150 174.962 176.094 0.030 0.000 1.018 116 V CA -0.393 61.884 62.300 -0.039 0.000 0.842 116 V CB 1.609 33.336 31.823 -0.160 0.000 0.996 116 V HN 0.693 nan 8.190 nan 0.000 0.426 117 F N 6.999 126.888 119.950 -0.101 0.000 2.382 117 F HA 0.736 5.263 4.527 -0.001 0.000 0.361 117 F C -0.410 175.387 175.800 -0.006 0.000 1.109 117 F CA -1.539 56.438 58.000 -0.039 0.000 1.031 117 F CB 1.260 40.267 39.000 0.012 0.000 1.234 117 F HN 0.391 nan 8.300 nan 0.000 0.445 118 M N 4.159 123.946 119.600 0.312 0.000 2.724 118 M HA 0.483 4.962 4.480 -0.001 0.000 0.310 118 M C -0.706 175.701 176.300 0.177 0.000 1.217 118 M CA -0.781 54.615 55.300 0.160 0.000 0.894 118 M CB 2.587 35.355 32.600 0.281 0.000 1.719 118 M HN 0.440 nan 8.290 nan 0.000 0.479 119 E N 1.834 122.038 120.200 0.007 0.000 2.343 119 E HA 0.491 4.840 4.350 -0.001 0.000 0.278 119 E C -2.187 174.088 176.600 -0.542 0.000 0.910 119 E CA -0.369 55.915 56.400 -0.193 0.000 0.757 119 E CB 2.466 32.165 29.700 -0.001 0.000 1.218 119 E HN 0.798 nan 8.360 nan 0.000 0.435 120 N N 1.155 119.472 118.700 -0.637 0.000 3.020 120 N HA 0.248 4.987 4.740 -0.001 0.000 0.248 120 N C -0.741 174.513 175.510 -0.427 0.000 1.480 120 N CA -0.065 52.547 53.050 -0.729 0.000 0.874 120 N CB 1.746 39.444 38.487 -1.316 0.000 1.433 120 N HN 0.331 nan 8.380 nan 0.000 0.530 121 V N 0.352 120.112 119.914 -0.257 0.000 3.096 121 V HA 0.202 4.322 4.120 -0.001 0.000 0.306 121 V C 1.873 177.940 176.094 -0.045 0.000 1.088 121 V CA -0.031 62.203 62.300 -0.111 0.000 1.129 121 V CB 0.684 32.493 31.823 -0.023 0.000 1.014 121 V HN 0.874 nan 8.190 nan 0.000 0.486 122 K N 2.026 122.409 120.400 -0.028 0.000 2.044 122 K HA -0.285 4.034 4.320 -0.001 0.000 0.210 122 K C 1.810 178.443 176.600 0.056 0.000 1.049 122 K CA 2.548 58.838 56.287 0.005 0.000 0.927 122 K CB -0.324 32.180 32.500 0.007 0.000 0.713 122 K HN 0.900 nan 8.250 nan 0.000 0.443 123 N N -0.047 118.696 118.700 0.072 0.000 2.519 123 N HA -0.163 4.577 4.740 -0.001 0.000 0.186 123 N C 1.350 176.936 175.510 0.126 0.000 1.062 123 N CA 0.667 53.775 53.050 0.095 0.000 0.910 123 N CB -0.263 38.285 38.487 0.103 0.000 0.958 123 N HN 0.266 nan 8.380 nan 0.000 0.445 124 F N 0.506 120.434 119.950 -0.037 0.000 2.216 124 F HA -0.048 4.479 4.527 -0.001 0.000 0.300 124 F C 2.075 177.836 175.800 -0.065 0.000 1.085 124 F CA 1.214 59.142 58.000 -0.120 0.000 1.326 124 F CB -0.250 38.584 39.000 -0.276 0.000 1.027 124 F HN 0.109 nan 8.300 nan 0.000 0.497 125 A N -1.459 121.435 122.820 0.123 0.000 2.014 125 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 125 A C 2.194 179.783 177.584 0.007 0.000 1.163 125 A CA 1.739 53.821 52.037 0.075 0.000 0.652 125 A CB -0.669 18.383 19.000 0.087 0.000 0.808 125 A HN 0.361 nan 8.150 nan 0.000 0.449 126 S N -1.534 114.172 115.700 0.010 0.000 2.505 126 S HA 0.091 4.560 4.470 -0.001 0.000 0.216 126 S C 0.695 175.283 174.600 -0.020 0.000 1.018 126 S CA -0.590 57.609 58.200 -0.001 0.000 0.911 126 S CB -0.278 62.930 63.200 0.015 0.000 0.818 126 S HN 0.733 nan 8.310 nan 0.000 0.497 127 H N 3.003 122.004 119.070 -0.115 0.000 3.140 127 H HA -0.067 4.488 4.556 -0.001 0.000 0.316 127 H C -0.013 175.246 175.328 -0.116 0.000 0.986 127 H CA 1.409 57.389 56.048 -0.114 0.000 1.397 127 H CB 0.033 29.709 29.762 -0.143 0.000 1.377 127 H HN 0.173 nan 8.280 nan 0.000 0.585 128 D N 3.797 123.795 120.400 -0.670 0.000 2.737 128 D HA -0.245 4.395 4.640 -0.001 0.000 0.238 128 D C -0.260 175.926 176.300 -0.191 0.000 1.157 128 D CA 1.501 55.239 54.000 -0.437 0.000 0.694 128 D CB -1.707 38.843 40.800 -0.415 0.000 1.021 128 D HN 0.922 nan 8.370 nan 0.000 0.420 129 N N -0.539 118.076 118.700 -0.142 0.000 2.710 129 N HA -0.207 4.532 4.740 -0.001 0.000 0.249 129 N C 1.169 176.644 175.510 -0.058 0.000 1.059 129 N CA 1.579 54.583 53.050 -0.077 0.000 0.720 129 N CB -1.126 37.327 38.487 -0.057 0.000 0.983 129 N HN 0.918 nan 8.380 nan 0.000 0.544 130 G N -1.288 107.470 108.800 -0.069 0.000 2.184 130 G HA2 -0.407 3.553 3.960 -0.001 0.000 0.264 130 G HA3 -0.407 3.553 3.960 -0.001 0.000 0.264 130 G C 0.972 175.841 174.900 -0.052 0.000 0.975 130 G CA 0.485 45.554 45.100 -0.051 0.000 0.642 130 G HN 0.515 nan 8.290 nan 0.000 0.536 131 N N 0.259 118.929 118.700 -0.049 0.000 2.244 131 N HA -0.084 4.656 4.740 -0.001 0.000 0.183 131 N C 2.203 177.723 175.510 0.016 0.000 1.016 131 N CA 1.838 54.884 53.050 -0.007 0.000 0.866 131 N CB -0.324 38.173 38.487 0.016 0.000 0.980 131 N HN 0.525 nan 8.380 nan 0.000 0.430 132 T N 1.863 116.383 114.554 -0.057 0.000 2.708 132 T HA -0.099 4.251 4.350 -0.001 0.000 0.266 132 T C 2.007 176.552 174.700 -0.259 0.000 1.037 132 T CA 0.545 62.552 62.100 -0.156 0.000 1.146 132 T CB -0.286 68.257 68.868 -0.543 0.000 0.865 132 T HN 0.067 nan 8.240 nan 0.000 0.435 133 L N 1.521 122.576 121.223 -0.280 0.000 2.027 133 L HA -0.004 4.336 4.340 -0.001 0.000 0.206 133 L C 2.451 179.261 176.870 -0.101 0.000 1.074 133 L CA 1.885 56.668 54.840 -0.094 0.000 0.745 133 L CB -0.807 41.269 42.059 0.028 0.000 0.898 133 L HN 0.106 nan 8.230 nan 0.000 0.433 134 E N -0.687 119.468 120.200 -0.075 0.000 2.097 134 E HA -0.209 4.141 4.350 -0.001 0.000 0.196 134 E C 2.086 178.620 176.600 -0.110 0.000 1.000 134 E CA 1.950 58.300 56.400 -0.083 0.000 0.804 134 E CB -0.474 29.208 29.700 -0.030 0.000 0.740 134 E HN 0.355 nan 8.360 nan 0.000 0.454 135 V N -0.477 119.412 119.914 -0.041 0.000 2.343 135 V HA -0.234 3.886 4.120 -0.001 0.000 0.247 135 V C 2.349 178.384 176.094 -0.098 0.000 1.051 135 V CA 1.584 63.886 62.300 0.003 0.000 1.036 135 V CB -0.316 31.599 31.823 0.152 0.000 0.654 135 V HN 0.202 nan 8.190 nan 0.000 0.451 136 V N -0.157 119.592 119.914 -0.275 0.000 2.358 136 V HA -0.257 3.863 4.120 -0.001 0.000 0.246 136 V C 2.393 178.131 176.094 -0.593 0.000 1.047 136 V CA 2.253 64.208 62.300 -0.575 0.000 1.035 136 V CB -0.624 30.830 31.823 -0.616 0.000 0.658 136 V HN 0.564 nan 8.190 nan 0.000 0.452 137 K N 0.422 120.294 120.400 -0.881 0.000 2.009 137 K HA -0.234 4.086 4.320 -0.001 0.000 0.210 137 K C 2.043 178.380 176.600 -0.438 0.000 1.049 137 K CA 2.030 57.606 56.287 -1.185 0.000 0.929 137 K CB -0.210 31.807 32.500 -0.805 0.000 0.714 137 K HN 0.427 nan 8.250 nan 0.000 0.440 138 N N 0.187 118.751 118.700 -0.228 0.000 2.166 138 N HA -0.110 4.629 4.740 -0.001 0.000 0.186 138 N C 1.729 177.233 175.510 -0.010 0.000 1.019 138 N CA 1.719 54.722 53.050 -0.077 0.000 0.856 138 N CB -0.714 37.751 38.487 -0.038 0.000 0.993 138 N HN 0.268 nan 8.380 nan 0.000 0.426 139 T N 1.792 116.361 114.554 0.025 0.000 2.708 139 T HA -0.065 4.285 4.350 -0.001 0.000 0.266 139 T C 1.931 176.703 174.700 0.120 0.000 1.037 139 T CA 0.994 63.171 62.100 0.129 0.000 1.146 139 T CB -0.063 69.001 68.868 0.327 0.000 0.865 139 T HN 0.099 nan 8.240 nan 0.000 0.435 140 M N 1.619 121.281 119.600 0.105 0.000 2.117 140 M HA -0.032 4.448 4.480 -0.001 0.000 0.262 140 M C 2.004 178.421 176.300 0.195 0.000 1.065 140 M CA 1.233 56.618 55.300 0.141 0.000 1.114 140 M CB -1.637 31.079 32.600 0.193 0.000 1.361 140 M HN 0.347 nan 8.290 nan 0.000 0.408 141 N N 0.507 119.276 118.700 0.116 0.000 2.043 141 N HA -0.220 4.520 4.740 -0.001 0.000 0.193 141 N C 1.473 177.052 175.510 0.116 0.000 1.037 141 N CA 1.603 54.724 53.050 0.118 0.000 0.851 141 N CB -0.187 38.333 38.487 0.055 0.000 1.027 141 N HN 0.562 nan 8.380 nan 0.000 0.422 142 E N 1.140 121.394 120.200 0.089 0.000 2.409 142 E HA -0.128 4.221 4.350 -0.001 0.000 0.198 142 E C 1.450 178.112 176.600 0.103 0.000 1.024 142 E CA 0.587 57.033 56.400 0.077 0.000 0.861 142 E CB -0.181 29.550 29.700 0.053 0.000 0.788 142 E HN 0.456 nan 8.360 nan 0.000 0.521 143 L N 0.837 122.158 121.223 0.164 0.000 2.591 143 L HA 0.052 4.391 4.340 -0.001 0.000 0.228 143 L C -0.050 177.002 176.870 0.304 0.000 1.133 143 L CA 0.332 55.309 54.840 0.230 0.000 0.880 143 L CB -0.105 42.097 42.059 0.239 0.000 1.033 143 L HN 0.135 nan 8.230 nan 0.000 0.450 144 D N -1.332 119.189 120.400 0.201 0.000 2.914 144 D HA -0.222 4.417 4.640 -0.001 0.000 0.226 144 D C -0.845 175.424 176.300 -0.052 0.000 1.112 144 D CA 0.615 54.650 54.000 0.057 0.000 0.778 144 D CB -1.107 39.671 40.800 -0.038 0.000 1.095 144 D HN 0.177 nan 8.370 nan 0.000 0.436 145 Y N -0.299 120.051 120.300 0.083 0.000 2.562 145 Y HA 0.575 5.125 4.550 -0.000 0.000 0.343 145 Y C 0.908 176.888 175.900 0.132 0.000 1.025 145 Y CA -0.477 57.690 58.100 0.112 0.000 1.082 145 Y CB 1.668 40.198 38.460 0.116 0.000 1.264 145 Y HN 0.029 nan 8.280 nan 0.000 0.478 146 S N 0.847 116.732 115.700 0.307 0.000 2.652 146 S HA 0.620 5.089 4.470 -0.001 0.000 0.270 146 S C -1.140 173.602 174.600 0.237 0.000 1.243 146 S CA -0.499 57.829 58.200 0.213 0.000 0.999 146 S CB 1.042 64.370 63.200 0.213 0.000 0.973 146 S HN 0.474 nan 8.310 nan 0.000 0.544 147 F N 1.818 121.709 119.950 -0.099 0.000 2.496 147 F HA 0.405 4.932 4.527 -0.001 0.000 0.341 147 F C -0.665 175.040 175.800 -0.159 0.000 1.134 147 F CA -0.555 57.413 58.000 -0.053 0.000 0.968 147 F CB 1.226 40.242 39.000 0.026 0.000 1.205 147 F HN 0.694 nan 8.300 nan 0.000 0.436 148 H N 5.194 124.127 119.070 -0.227 0.000 2.638 148 H HA 0.742 5.298 4.556 -0.001 0.000 0.317 148 H C -0.853 174.460 175.328 -0.025 0.000 1.006 148 H CA -0.618 55.454 56.048 0.039 0.000 1.222 148 H CB 1.528 31.411 29.762 0.201 0.000 1.419 148 H HN 0.715 nan 8.280 nan 0.000 0.489 149 A N 3.486 126.373 122.820 0.111 0.000 2.414 149 A HA 0.678 4.997 4.320 -0.001 0.000 0.306 149 A C -0.592 176.950 177.584 -0.071 0.000 1.054 149 A CA -0.732 51.323 52.037 0.029 0.000 0.724 149 A CB 2.172 21.109 19.000 -0.106 0.000 1.267 149 A HN 0.666 nan 8.150 nan 0.000 0.418 150 K N 1.377 121.593 120.400 -0.307 0.000 2.598 150 K HA 0.484 4.804 4.320 -0.001 0.000 0.271 150 K C -1.984 174.468 176.600 -0.247 0.000 0.947 150 K CA -0.543 55.451 56.287 -0.489 0.000 0.854 150 K CB 2.018 33.775 32.500 -1.239 0.000 1.401 150 K HN 0.484 nan 8.250 nan 0.000 0.415 151 V N 5.229 125.071 119.914 -0.120 0.000 2.385 151 V HA 0.366 4.486 4.120 -0.001 0.000 0.269 151 V C -0.188 175.934 176.094 0.046 0.000 1.043 151 V CA -0.507 61.784 62.300 -0.016 0.000 0.906 151 V CB 0.751 32.570 31.823 -0.008 0.000 0.995 151 V HN 0.531 nan 8.190 nan 0.000 0.467 152 L N 4.558 125.899 121.223 0.197 0.000 2.334 152 L HA 0.589 4.928 4.340 -0.001 0.000 0.276 152 L C -0.016 177.009 176.870 0.257 0.000 1.014 152 L CA -0.585 54.403 54.840 0.246 0.000 0.815 152 L CB 1.815 43.996 42.059 0.203 0.000 1.268 152 L HN 0.505 nan 8.230 nan 0.000 0.428 153 N N 1.132 119.965 118.700 0.223 0.000 2.419 153 N HA 0.294 5.034 4.740 -0.001 0.000 0.277 153 N C 0.527 176.156 175.510 0.199 0.000 1.006 153 N CA -0.063 53.075 53.050 0.147 0.000 0.923 153 N CB 2.207 40.728 38.487 0.058 0.000 1.140 153 N HN 0.770 nan 8.380 nan 0.000 0.488 154 A N 3.595 126.512 122.820 0.161 0.000 2.024 154 A HA -0.180 4.139 4.320 -0.001 0.000 0.220 154 A C 1.944 179.560 177.584 0.053 0.000 1.164 154 A CA 1.334 53.467 52.037 0.160 0.000 0.643 154 A CB -0.569 18.491 19.000 0.099 0.000 0.806 154 A HN 0.759 nan 8.150 nan 0.000 0.451 155 L N -2.448 118.758 121.223 -0.027 0.000 2.353 155 L HA -0.027 4.313 4.340 -0.001 0.000 0.220 155 L C 0.833 177.535 176.870 -0.279 0.000 1.133 155 L CA 2.103 56.868 54.840 -0.125 0.000 0.798 155 L CB -0.579 41.426 42.059 -0.089 0.000 0.922 155 L HN 0.122 nan 8.230 nan 0.000 0.445 156 D N -1.100 119.068 120.400 -0.387 0.000 2.340 156 D HA 0.013 4.653 4.640 -0.001 0.000 0.220 156 D C 0.157 175.497 176.300 -1.599 0.000 1.039 156 D CA 0.715 54.203 54.000 -0.854 0.000 0.866 156 D CB 0.156 40.429 40.800 -0.879 0.000 0.913 156 D HN 0.556 nan 8.370 nan 0.000 0.523 157 Y N -0.579 119.343 120.300 -0.629 0.000 2.672 157 Y HA 0.358 4.908 4.550 -0.001 0.000 0.272 157 Y C 1.489 177.280 175.900 -0.180 0.000 1.055 157 Y CA -0.511 57.161 58.100 -0.713 0.000 1.151 157 Y CB 1.059 39.472 38.460 -0.077 0.000 1.190 157 Y HN -0.058 nan 8.280 nan 0.000 0.574 158 G N 0.537 109.194 108.800 -0.238 0.000 2.162 158 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.260 158 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.260 158 G C -0.179 174.739 174.900 0.030 0.000 0.976 158 G CA -0.020 45.167 45.100 0.145 0.000 0.655 158 G HN 0.240 nan 8.290 nan 0.000 0.533 159 I N 1.767 122.326 120.570 -0.018 0.000 2.362 159 I HA 0.303 4.472 4.170 -0.001 0.000 0.289 159 I C -2.039 174.028 176.117 -0.084 0.000 0.994 159 I CA -2.739 58.542 61.300 -0.032 0.000 1.158 159 I CB 1.674 39.684 38.000 0.017 0.000 1.315 159 I HN -0.140 nan 8.210 nan 0.000 0.451 160 P HA 0.104 nan 4.420 nan 0.000 0.241 160 P C -0.495 176.773 177.300 -0.054 0.000 1.760 160 P CA 0.169 63.197 63.100 -0.119 0.000 1.081 160 P CB 0.224 31.840 31.700 -0.141 0.000 1.975 161 Q N 2.188 121.966 119.800 -0.037 0.000 2.281 161 Q HA 0.182 4.521 4.340 -0.001 0.000 0.263 161 Q C -0.148 175.846 176.000 -0.009 0.000 0.989 161 Q CA -0.688 55.105 55.803 -0.016 0.000 0.852 161 Q CB 1.890 30.627 28.738 -0.001 0.000 1.337 161 Q HN 0.154 nan 8.270 nan 0.000 0.418 162 K N 2.772 123.162 120.400 -0.016 0.000 3.277 162 K HA 0.212 4.532 4.320 -0.001 0.000 0.280 162 K C -0.026 176.577 176.600 0.005 0.000 1.182 162 K CA -0.301 55.979 56.287 -0.010 0.000 1.219 162 K CB 0.234 32.719 32.500 -0.025 0.000 1.373 162 K HN 0.229 nan 8.250 nan 0.000 0.392 163 R N 2.096 122.610 120.500 0.023 0.000 2.267 163 R HA 0.077 4.417 4.340 -0.001 0.000 0.319 163 R C -0.942 175.389 176.300 0.053 0.000 1.067 163 R CA -0.124 55.996 56.100 0.035 0.000 0.936 163 R CB 0.618 30.947 30.300 0.047 0.000 1.006 163 R HN 0.436 nan 8.270 nan 0.000 0.452 164 E N 3.467 123.686 120.200 0.033 0.000 2.158 164 E HA 0.274 4.623 4.350 -0.001 0.000 0.271 164 E C -1.192 175.397 176.600 -0.018 0.000 0.911 164 E CA -0.810 55.612 56.400 0.036 0.000 0.767 164 E CB 1.847 31.562 29.700 0.025 0.000 1.120 164 E HN 0.555 nan 8.360 nan 0.000 0.405 165 N N 1.512 120.177 118.700 -0.058 0.000 2.329 165 N HA 0.403 5.143 4.740 -0.001 0.000 0.282 165 N C -1.320 173.951 175.510 -0.398 0.000 1.198 165 N CA -0.702 52.180 53.050 -0.279 0.000 0.790 165 N CB 2.018 40.221 38.487 -0.474 0.000 1.579 165 N HN 0.398 nan 8.380 nan 0.000 0.475 166 I N 1.715 122.050 120.570 -0.391 0.000 2.342 166 I HA 0.339 4.509 4.170 -0.001 0.000 0.291 166 I C -1.143 174.730 176.117 -0.406 0.000 1.010 166 I CA -0.425 60.716 61.300 -0.264 0.000 1.308 166 I CB 0.238 38.188 38.000 -0.084 0.000 1.400 166 I HN 0.499 nan 8.210 nan 0.000 0.488 167 Y N 7.318 127.668 120.300 0.083 0.000 2.352 167 Y HA 0.514 5.064 4.550 -0.001 0.000 0.339 167 Y C -0.255 175.823 175.900 0.296 0.000 0.992 167 Y CA -0.715 57.546 58.100 0.268 0.000 1.100 167 Y CB 1.743 40.478 38.460 0.457 0.000 1.192 167 Y HN 0.406 nan 8.280 nan 0.000 0.458 168 M N 5.479 125.293 119.600 0.358 0.000 2.134 168 M HA 0.482 4.961 4.480 -0.001 0.000 0.310 168 M C -1.488 174.868 176.300 0.093 0.000 0.966 168 M CA -0.455 54.903 55.300 0.096 0.000 0.922 168 M CB 1.508 34.107 32.600 -0.001 0.000 1.537 168 M HN 0.348 nan 8.290 nan 0.000 0.424 169 I N 2.835 123.339 120.570 -0.111 0.000 2.378 169 I HA 0.424 4.593 4.170 -0.001 0.000 0.291 169 I C -0.670 175.217 176.117 -0.383 0.000 0.992 169 I CA -0.668 60.370 61.300 -0.437 0.000 1.154 169 I CB 1.254 38.605 38.000 -1.081 0.000 1.315 169 I HN 0.721 nan 8.210 nan 0.000 0.448 170 C N 6.631 125.708 119.300 -0.371 0.000 2.340 170 C HA 0.614 5.073 4.460 -0.001 0.000 0.323 170 C C -0.178 174.719 174.990 -0.155 0.000 1.260 170 C CA -0.746 58.212 59.018 -0.100 0.000 1.464 170 C CB 0.240 28.025 27.740 0.074 0.000 2.156 170 C HN 0.481 nan 8.230 nan 0.000 0.476 171 F N 1.557 121.643 119.950 0.227 0.000 2.443 171 F HA 0.534 5.060 4.527 -0.001 0.000 0.335 171 F C 0.908 176.755 175.800 0.078 0.000 1.104 171 F CA -0.615 57.476 58.000 0.152 0.000 1.013 171 F CB 0.862 39.899 39.000 0.060 0.000 1.136 171 F HN 0.484 nan 8.300 nan 0.000 0.470 172 R N 2.147 122.666 120.500 0.032 0.000 2.570 172 R HA 0.029 4.368 4.340 -0.001 0.000 0.277 172 R C 1.168 177.372 176.300 -0.160 0.000 1.039 172 R CA -0.105 55.705 56.100 -0.483 0.000 1.065 172 R CB 0.392 30.436 30.300 -0.426 0.000 0.964 172 R HN 0.664 nan 8.270 nan 0.000 0.428 173 N N 2.781 121.370 118.700 -0.186 0.000 2.104 173 N HA -0.211 4.528 4.740 -0.001 0.000 0.190 173 N C 0.862 176.346 175.510 -0.045 0.000 1.024 173 N CA 1.735 54.751 53.050 -0.057 0.000 0.853 173 N CB -0.204 38.256 38.487 -0.045 0.000 1.008 173 N HN 0.693 nan 8.380 nan 0.000 0.424 174 D N 0.724 121.080 120.400 -0.073 0.000 2.354 174 D HA -0.154 4.486 4.640 -0.001 0.000 0.216 174 D C 1.650 177.927 176.300 -0.038 0.000 0.970 174 D CA 0.454 54.423 54.000 -0.051 0.000 0.905 174 D CB -0.376 40.389 40.800 -0.058 0.000 0.903 174 D HN 0.329 nan 8.370 nan 0.000 0.508 175 L N -0.484 120.720 121.223 -0.031 0.000 2.418 175 L HA -0.024 4.315 4.340 -0.001 0.000 0.218 175 L C 0.566 177.415 176.870 -0.035 0.000 1.125 175 L CA -0.001 54.825 54.840 -0.023 0.000 0.835 175 L CB -0.750 41.318 42.059 0.014 0.000 0.953 175 L HN -0.039 nan 8.230 nan 0.000 0.454 176 N N 1.140 119.828 118.700 -0.020 0.000 2.714 176 N HA -0.212 4.527 4.740 -0.001 0.000 0.252 176 N C -0.450 175.036 175.510 -0.040 0.000 1.014 176 N CA 0.265 53.306 53.050 -0.015 0.000 0.735 176 N CB -0.757 37.722 38.487 -0.014 0.000 0.924 176 N HN 0.056 nan 8.380 nan 0.000 0.540 177 I N 1.154 121.670 120.570 -0.090 0.000 2.363 177 I HA 0.056 4.225 4.170 -0.001 0.000 0.292 177 I C 1.169 177.221 176.117 -0.107 0.000 1.075 177 I CA 0.359 61.520 61.300 -0.232 0.000 1.333 177 I CB 1.241 38.802 38.000 -0.731 0.000 1.415 177 I HN 0.323 nan 8.210 nan 0.000 0.502 178 Q N 4.286 124.053 119.800 -0.056 0.000 2.189 178 Q HA 0.098 4.438 4.340 -0.001 0.000 0.223 178 Q C 0.470 176.457 176.000 -0.021 0.000 0.828 178 Q CA 0.157 55.966 55.803 0.011 0.000 0.967 178 Q CB 0.311 29.069 28.738 0.034 0.000 1.139 178 Q HN 0.754 nan 8.270 nan 0.000 0.497 179 N N -0.497 118.148 118.700 -0.092 0.000 2.351 179 N HA 0.055 4.795 4.740 -0.001 0.000 0.254 179 N C -0.656 174.748 175.510 -0.177 0.000 1.241 179 N CA -0.474 52.492 53.050 -0.139 0.000 0.883 179 N CB -0.354 38.008 38.487 -0.209 0.000 1.202 179 N HN -0.065 nan 8.380 nan 0.000 0.512 180 F N 2.856 122.607 119.950 -0.331 0.000 2.412 180 F HA 0.350 4.877 4.527 -0.001 0.000 0.348 180 F C 0.067 175.670 175.800 -0.329 0.000 1.102 180 F CA -0.474 57.304 58.000 -0.371 0.000 1.196 180 F CB 0.891 39.626 39.000 -0.442 0.000 1.144 180 F HN 0.265 nan 8.300 nan 0.000 0.541 181 Q N 4.994 123.950 119.800 -1.407 0.000 2.345 181 Q HA 0.407 4.746 4.340 -0.001 0.000 0.275 181 Q C -1.767 173.528 176.000 -1.175 0.000 1.063 181 Q CA -0.886 54.329 55.803 -0.980 0.000 0.819 181 Q CB 1.700 30.183 28.738 -0.426 0.000 1.356 181 Q HN 0.541 nan 8.270 nan 0.000 0.418 182 F N 2.915 122.514 119.950 -0.584 0.000 2.506 182 F HA 0.264 4.791 4.527 -0.000 0.000 0.351 182 F C -1.578 174.099 175.800 -0.206 0.000 1.136 182 F CA -1.398 56.415 58.000 -0.312 0.000 1.298 182 F CB 0.374 39.324 39.000 -0.083 0.000 1.145 182 F HN 0.450 nan 8.300 nan 0.000 0.593 183 P HA 0.010 nan 4.420 nan 0.000 0.268 183 P C -1.062 176.379 177.300 0.234 0.000 1.205 183 P CA -0.146 62.993 63.100 0.065 0.000 0.771 183 P CB 0.591 32.293 31.700 0.003 0.000 0.858 184 K N 3.589 124.082 120.400 0.154 0.000 2.218 184 K HA 0.332 4.652 4.320 -0.001 0.000 0.276 184 K C -2.119 174.513 176.600 0.053 0.000 1.022 184 K CA -1.617 54.734 56.287 0.107 0.000 0.946 184 K CB -0.113 32.404 32.500 0.029 0.000 1.000 184 K HN 0.361 nan 8.250 nan 0.000 0.468 185 P HA 0.044 nan 4.420 nan 0.000 0.271 185 P C -1.087 176.038 177.300 -0.292 0.000 1.218 185 P CA -0.053 62.715 63.100 -0.552 0.000 0.780 185 P CB 0.349 31.796 31.700 -0.421 0.000 0.901 186 F N -1.697 118.020 119.950 -0.389 0.000 2.629 186 F HA 0.542 5.069 4.527 -0.001 0.000 0.316 186 F C 0.001 175.679 175.800 -0.203 0.000 1.081 186 F CA -1.831 56.024 58.000 -0.242 0.000 0.954 186 F CB 0.889 39.758 39.000 -0.218 0.000 1.337 186 F HN 0.210 nan 8.300 nan 0.000 0.474 187 E N 1.651 121.928 120.200 0.129 0.000 2.465 187 E HA 0.131 4.481 4.350 -0.001 0.000 0.260 187 E C -1.138 175.501 176.600 0.066 0.000 0.980 187 E CA -0.488 55.942 56.400 0.050 0.000 0.927 187 E CB 0.818 30.557 29.700 0.065 0.000 0.934 187 E HN 0.713 nan 8.360 nan 0.000 0.459 188 L N 5.194 126.383 121.223 -0.055 0.000 2.319 188 L HA 0.181 4.520 4.340 -0.001 0.000 0.280 188 L C 0.050 176.844 176.870 -0.128 0.000 1.099 188 L CA 0.344 55.099 54.840 -0.140 0.000 0.828 188 L CB 0.868 42.774 42.059 -0.255 0.000 1.150 188 L HN 0.577 nan 8.230 nan 0.000 0.442 189 N N 1.597 120.208 118.700 -0.149 0.000 2.194 189 N HA 0.198 4.938 4.740 -0.001 0.000 0.231 189 N C -1.051 174.357 175.510 -0.171 0.000 1.247 189 N CA 0.040 53.058 53.050 -0.052 0.000 0.884 189 N CB 0.635 39.152 38.487 0.050 0.000 1.146 189 N HN 0.674 nan 8.380 nan 0.000 0.516 190 T N 0.237 114.477 114.554 -0.523 0.000 2.861 190 T HA 0.530 4.880 4.350 -0.001 0.000 0.287 190 T C -0.986 173.202 174.700 -0.852 0.000 1.003 190 T CA -0.276 61.578 62.100 -0.410 0.000 0.977 190 T CB 1.100 69.855 68.868 -0.189 0.000 0.996 190 T HN -0.101 nan 8.240 nan 0.000 0.448 191 F N 0.273 120.221 119.950 -0.003 0.000 2.654 191 F HA 0.473 4.999 4.527 -0.001 0.000 0.334 191 F C 1.533 177.315 175.800 -0.030 0.000 1.078 191 F CA -1.219 56.775 58.000 -0.010 0.000 0.986 191 F CB 0.384 39.383 39.000 -0.002 0.000 1.362 191 F HN 0.264 nan 8.300 nan 0.000 0.498 192 V N 0.845 120.842 119.914 0.138 0.000 2.282 192 V HA -0.347 3.772 4.120 -0.001 0.000 0.249 192 V C 2.142 178.231 176.094 -0.008 0.000 1.057 192 V CA 2.573 64.869 62.300 -0.007 0.000 1.032 192 V CB -0.953 30.827 31.823 -0.072 0.000 0.645 192 V HN 0.806 nan 8.190 nan 0.000 0.447 193 K N 0.467 120.900 120.400 0.055 0.000 2.360 193 K HA -0.159 4.160 4.320 -0.001 0.000 0.201 193 K C 1.289 177.907 176.600 0.031 0.000 1.046 193 K CA 1.851 58.157 56.287 0.032 0.000 0.945 193 K CB -0.546 31.980 32.500 0.044 0.000 0.750 193 K HN 0.424 nan 8.250 nan 0.000 0.464 194 D N 0.357 120.790 120.400 0.055 0.000 2.323 194 D HA 0.038 4.678 4.640 -0.001 0.000 0.209 194 D C 1.330 177.630 176.300 -0.001 0.000 0.973 194 D CA 0.738 54.761 54.000 0.038 0.000 0.874 194 D CB 0.245 41.082 40.800 0.061 0.000 0.930 194 D HN 0.296 nan 8.370 nan 0.000 0.521 195 L N 0.098 121.306 121.223 -0.025 0.000 2.638 195 L HA 0.207 4.546 4.340 -0.001 0.000 0.232 195 L C 0.832 177.665 176.870 -0.061 0.000 1.099 195 L CA -0.065 54.746 54.840 -0.048 0.000 0.883 195 L CB 0.266 42.285 42.059 -0.068 0.000 1.136 195 L HN -0.172 nan 8.230 nan 0.000 0.492 196 L N 1.181 122.368 121.223 -0.060 0.000 2.483 196 L HA 0.069 4.409 4.340 -0.001 0.000 0.276 196 L C 0.195 177.030 176.870 -0.058 0.000 1.213 196 L CA 0.061 54.862 54.840 -0.065 0.000 0.843 196 L CB 0.415 42.442 42.059 -0.054 0.000 1.107 196 L HN 0.060 nan 8.230 nan 0.000 0.487 197 L N 2.638 123.817 121.223 -0.073 0.000 2.454 197 L HA 0.377 4.716 4.340 -0.001 0.000 0.256 197 L C -1.957 174.880 176.870 -0.054 0.000 1.136 197 L CA -1.787 53.002 54.840 -0.086 0.000 0.804 197 L CB 0.422 42.384 42.059 -0.161 0.000 1.181 197 L HN 0.382 nan 8.230 nan 0.000 0.469 198 P HA 0.046 nan 4.420 nan 0.000 0.272 198 P C -0.404 176.890 177.300 -0.010 0.000 1.223 198 P CA -0.202 62.885 63.100 -0.022 0.000 0.784 198 P CB 0.540 32.229 31.700 -0.019 0.000 0.923 199 D N 0.320 120.722 120.400 0.003 0.000 2.133 199 D HA -0.173 4.466 4.640 -0.001 0.000 0.195 199 D C 1.824 178.145 176.300 0.035 0.000 0.997 199 D CA 1.970 55.981 54.000 0.018 0.000 0.840 199 D CB -0.561 40.251 40.800 0.020 0.000 0.947 199 D HN 0.386 nan 8.370 nan 0.000 0.452 200 S N -0.002 115.716 115.700 0.030 0.000 2.440 200 S HA -0.186 4.283 4.470 -0.001 0.000 0.238 200 S C 1.566 176.205 174.600 0.066 0.000 1.010 200 S CA 0.968 59.193 58.200 0.042 0.000 0.972 200 S CB -0.331 62.884 63.200 0.025 0.000 0.774 200 S HN 0.364 nan 8.310 nan 0.000 0.501 201 E N 0.473 120.705 120.200 0.055 0.000 2.472 201 E HA 0.110 4.460 4.350 -0.001 0.000 0.196 201 E C 1.101 177.830 176.600 0.214 0.000 1.033 201 E CA 0.588 57.037 56.400 0.081 0.000 0.886 201 E CB 0.656 30.339 29.700 -0.029 0.000 0.944 201 E HN 0.659 nan 8.360 nan 0.000 0.492 202 V N -2.869 117.134 119.914 0.148 0.000 3.252 202 V HA 0.191 4.311 4.120 -0.001 0.000 0.320 202 V C 1.157 177.248 176.094 -0.004 0.000 1.459 202 V CA -0.245 62.092 62.300 0.063 0.000 1.095 202 V CB 0.192 32.024 31.823 0.016 0.000 0.997 202 V HN -0.014 nan 8.190 nan 0.000 0.469 203 E N 1.879 122.164 120.200 0.142 0.000 2.130 203 E HA -0.270 4.080 4.350 -0.001 0.000 0.196 203 E C 1.947 178.615 176.600 0.114 0.000 0.998 203 E CA 1.962 58.431 56.400 0.116 0.000 0.806 203 E CB -0.417 29.362 29.700 0.132 0.000 0.738 203 E HN 0.973 nan 8.360 nan 0.000 0.459 204 H N 0.366 119.486 119.070 0.084 0.000 2.543 204 H HA -0.037 4.519 4.556 -0.001 0.000 0.286 204 H C 1.626 177.013 175.328 0.097 0.000 1.037 204 H CA 0.736 56.833 56.048 0.082 0.000 1.250 204 H CB -0.308 29.502 29.762 0.080 0.000 1.373 204 H HN 0.219 nan 8.280 nan 0.000 0.580 205 L N 1.004 122.059 121.223 -0.281 0.000 2.607 205 L HA 0.167 4.506 4.340 -0.001 0.000 0.228 205 L C 0.325 177.207 176.870 0.020 0.000 1.123 205 L CA -0.269 54.493 54.840 -0.130 0.000 0.890 205 L CB 0.617 42.583 42.059 -0.155 0.000 1.103 205 L HN -0.050 nan 8.230 nan 0.000 0.468 206 V N 2.009 121.941 119.914 0.031 0.000 2.479 206 V HA 0.093 4.213 4.120 -0.001 0.000 0.281 206 V C 0.269 176.412 176.094 0.082 0.000 1.031 206 V CA 0.332 62.674 62.300 0.070 0.000 1.038 206 V CB 1.153 33.011 31.823 0.059 0.000 0.981 206 V HN 0.100 nan 8.190 nan 0.000 0.478 207 I N 4.317 124.960 120.570 0.123 0.000 2.378 207 I HA 0.337 4.506 4.170 -0.001 0.000 0.291 207 I C -0.522 175.651 176.117 0.093 0.000 0.992 207 I CA -0.323 61.034 61.300 0.095 0.000 1.154 207 I CB 1.840 39.898 38.000 0.097 0.000 1.315 207 I HN 0.578 nan 8.210 nan 0.000 0.448 208 D N 6.920 127.349 120.400 0.050 0.000 2.458 208 D HA 0.244 4.884 4.640 -0.001 0.000 0.258 208 D C -0.404 175.909 176.300 0.022 0.000 1.134 208 D CA -0.425 53.601 54.000 0.043 0.000 0.915 208 D CB 0.546 41.365 40.800 0.033 0.000 1.028 208 D HN 0.289 nan 8.370 nan 0.000 0.508 209 R N 2.627 123.142 120.500 0.025 0.000 2.254 209 R HA 0.270 4.610 4.340 -0.001 0.000 0.318 209 R C 1.017 177.321 176.300 0.007 0.000 1.031 209 R CA -0.470 55.631 56.100 0.001 0.000 0.905 209 R CB 1.267 31.555 30.300 -0.020 0.000 1.050 209 R HN 0.266 nan 8.270 nan 0.000 0.456 210 K N 1.521 121.921 120.400 -0.001 0.000 2.555 210 K HA -0.077 4.243 4.320 -0.001 0.000 0.193 210 K C 0.350 176.949 176.600 -0.003 0.000 1.032 210 K CA 0.764 57.050 56.287 -0.000 0.000 1.004 210 K CB 0.190 32.688 32.500 -0.002 0.000 0.804 210 K HN 0.584 nan 8.250 nan 0.000 0.496 211 D N 0.415 120.812 120.400 -0.005 0.000 2.462 211 D HA -0.017 4.622 4.640 -0.001 0.000 0.221 211 D C 0.272 176.571 176.300 -0.001 0.000 1.173 211 D CA -0.284 53.712 54.000 -0.007 0.000 0.831 211 D CB -0.043 40.748 40.800 -0.014 0.000 1.001 211 D HN 0.070 nan 8.370 nan 0.000 0.499 212 L N 1.115 122.343 121.223 0.008 0.000 2.410 212 L HA 0.190 4.530 4.340 -0.001 0.000 0.273 212 L C -0.856 176.015 176.870 0.001 0.000 1.152 212 L CA -0.079 54.771 54.840 0.016 0.000 0.855 212 L CB 1.076 43.152 42.059 0.029 0.000 1.129 212 L HN -0.176 nan 8.230 nan 0.000 0.463 213 V N 6.394 126.303 119.914 -0.008 0.000 2.385 213 V HA 0.221 4.341 4.120 -0.001 0.000 0.277 213 V C 0.157 176.232 176.094 -0.031 0.000 1.012 213 V CA -0.689 61.600 62.300 -0.018 0.000 0.832 213 V CB 1.338 33.149 31.823 -0.019 0.000 1.028 213 V HN 0.696 nan 8.190 nan 0.000 0.436 214 M N 3.700 123.282 119.600 -0.030 0.000 2.307 214 M HA 0.147 4.627 4.480 -0.001 0.000 0.346 214 M C 1.430 177.705 176.300 -0.041 0.000 1.552 214 M CA 0.363 55.638 55.300 -0.042 0.000 1.116 214 M CB 0.524 33.104 32.600 -0.033 0.000 1.889 214 M HN 0.796 nan 8.290 nan 0.000 0.460 215 T N 0.321 114.842 114.554 -0.054 0.000 3.040 215 T HA 0.171 4.520 4.350 -0.001 0.000 0.252 215 T C 0.534 175.209 174.700 -0.041 0.000 1.064 215 T CA 0.248 62.320 62.100 -0.046 0.000 1.110 215 T CB 0.235 69.070 68.868 -0.055 0.000 0.921 215 T HN 0.541 nan 8.240 nan 0.000 0.480 216 N N 0.234 118.906 118.700 -0.047 0.000 2.405 216 N HA 0.425 5.165 4.740 -0.001 0.000 0.285 216 N C -1.408 174.082 175.510 -0.033 0.000 1.262 216 N CA -0.787 52.242 53.050 -0.036 0.000 0.773 216 N CB 1.570 40.036 38.487 -0.036 0.000 1.490 216 N HN 0.135 nan 8.380 nan 0.000 0.486 217 Q N 0.647 120.433 119.800 -0.024 0.000 2.293 217 Q HA 0.130 4.470 4.340 -0.001 0.000 0.251 217 Q C -0.603 175.385 176.000 -0.020 0.000 0.930 217 Q CA -0.340 55.451 55.803 -0.021 0.000 0.893 217 Q CB 1.044 29.771 28.738 -0.017 0.000 1.215 217 Q HN 0.466 nan 8.270 nan 0.000 0.425 218 E N 2.389 122.578 120.200 -0.018 0.000 2.415 218 E HA 0.051 4.400 4.350 -0.001 0.000 0.262 218 E C -0.856 175.734 176.600 -0.017 0.000 1.038 218 E CA 0.078 56.469 56.400 -0.015 0.000 0.921 218 E CB 0.338 30.031 29.700 -0.012 0.000 0.950 218 E HN 0.434 nan 8.360 nan 0.000 0.438 219 I N 0.797 121.356 120.570 -0.018 0.000 2.437 219 I HA 0.413 4.583 4.170 -0.001 0.000 0.298 219 I C 0.432 176.525 176.117 -0.041 0.000 0.984 219 I CA -0.681 60.602 61.300 -0.029 0.000 1.214 219 I CB 1.878 39.858 38.000 -0.033 0.000 1.365 219 I HN 0.365 nan 8.210 nan 0.000 0.469 220 E N 2.734 122.906 120.200 -0.046 0.000 2.452 220 E HA 0.101 4.451 4.350 -0.001 0.000 0.197 220 E C -0.128 176.423 176.600 -0.081 0.000 1.022 220 E CA 0.451 56.820 56.400 -0.053 0.000 0.890 220 E CB 0.364 30.040 29.700 -0.040 0.000 0.918 220 E HN 0.658 nan 8.360 nan 0.000 0.496 221 Q N 1.351 121.094 119.800 -0.095 0.000 2.307 221 Q HA 0.198 4.538 4.340 -0.001 0.000 0.262 221 Q C -0.142 175.727 176.000 -0.219 0.000 0.961 221 Q CA -0.290 55.432 55.803 -0.135 0.000 0.882 221 Q CB 1.697 30.377 28.738 -0.097 0.000 1.264 221 Q HN 0.055 nan 8.270 nan 0.000 0.446 222 T N -0.029 114.296 114.554 -0.382 0.000 2.940 222 T HA 0.192 4.541 4.350 -0.001 0.000 0.309 222 T C 0.253 174.606 174.700 -0.578 0.000 1.056 222 T CA -0.269 61.371 62.100 -0.768 0.000 1.137 222 T CB 1.162 69.063 68.868 -1.613 0.000 0.976 222 T HN 0.512 nan 8.240 nan 0.000 0.547 223 T N 2.569 116.894 114.554 -0.382 0.000 2.916 223 T HA 0.519 4.868 4.350 -0.001 0.000 0.305 223 T C -2.730 172.154 174.700 0.307 0.000 1.119 223 T CA -1.952 60.145 62.100 -0.003 0.000 1.008 223 T CB 2.043 70.908 68.868 -0.004 0.000 1.129 223 T HN 0.517 nan 8.240 nan 0.000 0.480 224 P HA 0.252 nan 4.420 nan 0.000 0.226 224 P C -0.790 176.575 177.300 0.108 0.000 1.758 224 P CA -0.188 63.048 63.100 0.227 0.000 0.896 224 P CB -0.781 30.992 31.700 0.122 0.000 1.784 225 K N -1.486 118.985 120.400 0.118 0.000 2.555 225 K HA 0.508 4.827 4.320 -0.001 0.000 0.279 225 K C -0.717 175.929 176.600 0.077 0.000 0.986 225 K CA -0.796 55.532 56.287 0.069 0.000 0.880 225 K CB 0.589 33.121 32.500 0.054 0.000 1.474 225 K HN -0.131 nan 8.250 nan 0.000 0.433 226 T N -1.052 113.530 114.554 0.047 0.000 2.869 226 T HA 0.409 4.758 4.350 -0.001 0.000 0.295 226 T C -0.081 174.703 174.700 0.140 0.000 0.987 226 T CA -0.656 61.473 62.100 0.049 0.000 1.109 226 T CB 0.859 69.667 68.868 -0.099 0.000 0.932 226 T HN 0.317 nan 8.240 nan 0.000 0.518 227 V N 3.948 123.990 119.914 0.213 0.000 2.325 227 V HA 0.409 4.529 4.120 -0.001 0.000 0.280 227 V C 0.520 176.731 176.094 0.195 0.000 1.016 227 V CA -0.997 61.404 62.300 0.169 0.000 0.818 227 V CB 0.938 32.819 31.823 0.097 0.000 1.019 227 V HN 0.946 nan 8.190 nan 0.000 0.434 228 R N 3.571 124.142 120.500 0.118 0.000 2.491 228 R HA 0.374 4.713 4.340 -0.001 0.000 0.283 228 R C 0.250 176.454 176.300 -0.160 0.000 1.072 228 R CA -0.075 55.909 56.100 -0.193 0.000 1.048 228 R CB 0.690 30.849 30.300 -0.234 0.000 0.983 228 R HN 0.750 nan 8.270 nan 0.000 0.450 229 L N 2.829 123.912 121.223 -0.234 0.000 2.642 229 L HA 0.390 4.730 4.340 -0.001 0.000 0.233 229 L C 0.960 177.742 176.870 -0.146 0.000 1.077 229 L CA 0.301 55.055 54.840 -0.144 0.000 0.879 229 L CB 0.861 42.851 42.059 -0.115 0.000 1.151 229 L HN 0.907 nan 8.230 nan 0.000 0.495 230 G N 0.521 109.196 108.800 -0.209 0.000 2.342 230 G HA2 0.460 4.420 3.960 -0.001 0.000 0.297 230 G HA3 0.460 4.420 3.960 -0.001 0.000 0.297 230 G C -1.832 172.968 174.900 -0.166 0.000 1.313 230 G CA -0.343 44.667 45.100 -0.149 0.000 0.830 230 G HN -0.000 nan 8.290 nan 0.000 0.506 231 I N -2.515 118.004 120.570 -0.086 0.000 3.279 231 I HA 0.920 5.089 4.170 -0.001 0.000 0.315 231 I C -0.575 175.549 176.117 0.011 0.000 1.187 231 I CA -1.515 59.758 61.300 -0.045 0.000 0.953 231 I CB 2.059 40.031 38.000 -0.047 0.000 1.279 231 I HN 0.966 nan 8.210 nan 0.000 0.465 232 V N -0.549 119.387 119.914 0.038 0.000 3.040 232 V HA 0.977 5.096 4.120 -0.001 0.000 0.312 232 V C 0.579 176.671 176.094 -0.005 0.000 1.115 232 V CA 0.190 62.504 62.300 0.023 0.000 0.998 232 V CB 0.439 32.278 31.823 0.028 0.000 1.042 232 V HN 1.780 nan 8.190 nan 0.000 0.433 233 G N 2.531 111.319 108.800 -0.019 0.000 2.622 233 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.307 233 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.307 233 G C 0.461 175.353 174.900 -0.014 0.000 1.226 233 G CA 0.822 45.909 45.100 -0.022 0.000 0.997 233 G HN 1.077 nan 8.290 nan 0.000 0.551 234 K N 1.741 122.134 120.400 -0.012 0.000 2.374 234 K HA 0.412 4.732 4.320 -0.001 0.000 0.196 234 K C 1.516 178.113 176.600 -0.006 0.000 1.023 234 K CA 0.747 57.029 56.287 -0.008 0.000 1.103 234 K CB 0.346 32.842 32.500 -0.007 0.000 0.848 234 K HN 1.921 nan 8.250 nan 0.000 0.528 235 G N 1.532 110.330 108.800 -0.003 0.000 2.160 235 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.244 235 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.244 235 G C 0.372 175.279 174.900 0.011 0.000 1.022 235 G CA -0.099 45.000 45.100 -0.002 0.000 0.741 235 G HN 0.477 nan 8.290 nan 0.000 0.508 236 G N -1.202 107.607 108.800 0.016 0.000 2.508 236 G HA2 0.533 4.492 3.960 -0.001 0.000 0.278 236 G HA3 0.533 4.492 3.960 -0.001 0.000 0.278 236 G C 0.288 175.215 174.900 0.044 0.000 1.389 236 G CA -0.414 44.700 45.100 0.025 0.000 1.050 236 G HN 0.549 nan 8.290 nan 0.000 0.522 237 Q N -0.601 119.227 119.800 0.047 0.000 2.300 237 Q HA 0.357 4.697 4.340 -0.001 0.000 0.280 237 Q C 1.168 177.210 176.000 0.071 0.000 1.033 237 Q CA 1.107 56.949 55.803 0.065 0.000 0.903 237 Q CB 0.754 29.525 28.738 0.056 0.000 1.195 237 Q HN 1.115 nan 8.270 nan 0.000 0.386 238 G N 2.707 111.574 108.800 0.111 0.000 2.159 238 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.256 238 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.256 238 G C 0.215 175.228 174.900 0.188 0.000 0.977 238 G CA 0.355 45.540 45.100 0.142 0.000 0.652 238 G HN 0.729 nan 8.290 nan 0.000 0.531 239 E N -0.604 119.693 120.200 0.162 0.000 2.734 239 E HA 0.216 4.566 4.350 -0.001 0.000 0.211 239 E C 0.613 177.294 176.600 0.135 0.000 0.991 239 E CA -0.356 56.137 56.400 0.156 0.000 1.065 239 E CB 0.694 30.420 29.700 0.044 0.000 1.047 239 E HN 0.485 nan 8.360 nan 0.000 0.470 240 R N 0.915 121.470 120.500 0.092 0.000 2.562 240 R HA 0.556 4.896 4.340 -0.001 0.000 0.298 240 R C -0.537 175.489 176.300 -0.457 0.000 0.961 240 R CA -0.465 55.518 56.100 -0.195 0.000 0.881 240 R CB 1.951 32.136 30.300 -0.191 0.000 1.159 240 R HN -0.042 nan 8.270 nan 0.000 0.450 241 I N 3.096 123.274 120.570 -0.653 0.000 2.404 241 I HA 0.384 4.554 4.170 -0.001 0.000 0.293 241 I C -0.798 174.822 176.117 -0.828 0.000 0.992 241 I CA -0.731 60.155 61.300 -0.690 0.000 1.149 241 I CB 0.936 38.680 38.000 -0.428 0.000 1.315 241 I HN 0.456 nan 8.210 nan 0.000 0.446 242 Y N 2.629 122.644 120.300 -0.475 0.000 2.630 242 Y HA 0.455 5.005 4.550 -0.001 0.000 0.337 242 Y C 0.508 176.345 175.900 -0.104 0.000 1.051 242 Y CA -0.987 56.945 58.100 -0.280 0.000 1.121 242 Y CB 1.609 39.889 38.460 -0.300 0.000 1.299 242 Y HN 0.423 nan 8.280 nan 0.000 0.498 243 S N -0.109 115.698 115.700 0.178 0.000 2.545 243 S HA 0.119 4.589 4.470 -0.001 0.000 0.275 243 S C 0.983 175.726 174.600 0.238 0.000 1.299 243 S CA -0.091 58.201 58.200 0.153 0.000 1.048 243 S CB 0.381 63.633 63.200 0.087 0.000 0.938 243 S HN 0.828 nan 8.310 nan 0.000 0.496 244 T N 2.830 117.503 114.554 0.198 0.000 3.118 244 T HA 0.105 4.455 4.350 -0.001 0.000 0.260 244 T C 1.464 176.232 174.700 0.113 0.000 1.139 244 T CA 0.355 62.548 62.100 0.156 0.000 1.085 244 T CB -0.147 68.772 68.868 0.084 0.000 0.934 244 T HN 0.529 nan 8.240 nan 0.000 0.518 245 R N 0.977 121.520 120.500 0.071 0.000 2.240 245 R HA 0.395 4.735 4.340 -0.001 0.000 0.203 245 R C 1.604 177.897 176.300 -0.012 0.000 1.011 245 R CA 0.528 56.612 56.100 -0.027 0.000 1.007 245 R CB -0.409 29.842 30.300 -0.080 0.000 0.911 245 R HN 0.591 nan 8.270 nan 0.000 0.468 246 G N -0.286 108.591 108.800 0.128 0.000 2.849 246 G HA2 0.463 4.422 3.960 -0.001 0.000 0.174 246 G HA3 0.463 4.422 3.960 -0.001 0.000 0.174 246 G C -0.156 174.919 174.900 0.291 0.000 1.370 246 G CA -0.441 44.783 45.100 0.207 0.000 1.040 246 G HN 0.194 nan 8.290 nan 0.000 0.582 247 I N -2.388 118.298 120.570 0.194 0.000 2.863 247 I HA 0.823 4.993 4.170 -0.001 0.000 0.311 247 I C 0.275 176.441 176.117 0.083 0.000 1.026 247 I CA -1.303 60.065 61.300 0.113 0.000 1.077 247 I CB 2.028 40.057 38.000 0.048 0.000 1.262 247 I HN 0.563 nan 8.210 nan 0.000 0.461 248 A N 3.694 126.541 122.820 0.045 0.000 2.332 248 A HA 0.614 4.934 4.320 -0.001 0.000 0.258 248 A C 0.137 177.698 177.584 -0.037 0.000 1.087 248 A CA -0.683 51.399 52.037 0.074 0.000 0.802 248 A CB 0.247 19.255 19.000 0.014 0.000 1.042 248 A HN 0.776 nan 8.150 nan 0.000 0.489 249 I N -1.589 118.917 120.570 -0.106 0.000 2.970 249 I HA 0.429 4.598 4.170 -0.001 0.000 0.310 249 I C 0.227 176.316 176.117 -0.046 0.000 1.010 249 I CA -0.557 60.632 61.300 -0.185 0.000 1.228 249 I CB 0.459 38.256 38.000 -0.338 0.000 1.433 249 I HN 0.475 nan 8.210 nan 0.000 0.573 250 T N 4.698 119.234 114.554 -0.030 0.000 2.831 250 T HA 0.189 4.538 4.350 -0.001 0.000 0.291 250 T C 0.034 174.755 174.700 0.035 0.000 0.981 250 T CA -0.251 61.855 62.100 0.011 0.000 1.174 250 T CB -0.083 68.794 68.868 0.014 0.000 0.929 250 T HN 0.218 nan 8.240 nan 0.000 0.532 251 L N 4.294 125.549 121.223 0.055 0.000 2.416 251 L HA 0.308 4.648 4.340 -0.001 0.000 0.272 251 L C 0.858 177.772 176.870 0.074 0.000 1.161 251 L CA 0.451 55.339 54.840 0.079 0.000 0.845 251 L CB 0.597 42.717 42.059 0.101 0.000 1.119 251 L HN 0.865 nan 8.230 nan 0.000 0.464 252 S N 1.407 117.150 115.700 0.072 0.000 2.600 252 S HA 0.798 5.267 4.470 -0.001 0.000 0.300 252 S C 0.497 175.119 174.600 0.035 0.000 1.087 252 S CA -0.222 58.016 58.200 0.062 0.000 0.965 252 S CB 1.727 64.968 63.200 0.069 0.000 1.089 252 S HN 0.635 nan 8.310 nan 0.000 0.496 253 A N 0.428 123.249 122.820 0.002 0.000 1.903 253 A HA 0.248 4.568 4.320 -0.001 0.000 0.213 253 A C 0.822 178.187 177.584 -0.364 0.000 1.185 253 A CA 0.539 52.465 52.037 -0.185 0.000 0.628 253 A CB -0.688 18.161 19.000 -0.252 0.000 0.830 253 A HN 0.864 nan 8.150 nan 0.000 0.446 254 Y N 0.130 120.454 120.300 0.041 0.000 2.660 254 Y HA 0.385 4.935 4.550 -0.001 0.000 0.254 254 Y C 1.471 177.383 175.900 0.020 0.000 1.176 254 Y CA -0.763 57.355 58.100 0.030 0.000 1.195 254 Y CB -0.117 38.359 38.460 0.026 0.000 1.190 254 Y HN 0.265 nan 8.280 nan 0.000 0.535 255 G N 0.562 109.427 108.800 0.108 0.000 2.484 255 G HA2 0.350 4.310 3.960 -0.001 0.000 0.235 255 G HA3 0.350 4.310 3.960 -0.001 0.000 0.235 255 G C 0.533 175.461 174.900 0.047 0.000 1.282 255 G CA 0.381 45.525 45.100 0.074 0.000 0.857 255 G HN 0.392 nan 8.290 nan 0.000 0.571 256 G N -0.995 107.829 108.800 0.040 0.000 2.938 256 G HA2 0.863 4.822 3.960 -0.001 0.000 0.258 256 G HA3 0.863 4.822 3.960 -0.001 0.000 0.258 256 G C 0.289 175.190 174.900 0.001 0.000 1.356 256 G CA 0.048 45.157 45.100 0.016 0.000 1.052 256 G HN 2.033 nan 8.290 nan 0.000 0.550 257 G N -1.721 107.066 108.800 -0.023 0.000 2.699 257 G HA2 0.056 4.016 3.960 -0.001 0.000 0.686 257 G HA3 0.056 4.016 3.960 -0.001 0.000 0.686 257 G C 0.587 175.418 174.900 -0.116 0.000 1.301 257 G CA 0.139 45.209 45.100 -0.050 0.000 0.816 257 G HN 1.295 nan 8.290 nan 0.000 0.595 258 I N -0.211 120.218 120.570 -0.235 0.000 2.361 258 I HA 0.128 4.298 4.170 -0.001 0.000 0.251 258 I C 1.586 177.432 176.117 -0.452 0.000 1.133 258 I CA 1.277 62.337 61.300 -0.401 0.000 1.413 258 I CB -0.252 37.384 38.000 -0.606 0.000 1.073 258 I HN 0.401 nan 8.210 nan 0.000 0.424 259 F N 1.449 121.371 119.950 -0.046 0.000 2.986 259 F HA 0.532 5.059 4.527 -0.001 0.000 0.297 259 F C 1.130 176.885 175.800 -0.076 0.000 1.210 259 F CA -0.701 57.268 58.000 -0.052 0.000 1.346 259 F CB -1.352 37.633 39.000 -0.025 0.000 1.007 259 F HN -0.076 nan 8.300 nan 0.000 0.512 260 A N 0.730 123.544 122.820 -0.010 0.000 2.603 260 A HA 0.083 4.402 4.320 -0.001 0.000 0.235 260 A C 1.449 178.968 177.584 -0.109 0.000 1.035 260 A CA 0.354 52.359 52.037 -0.053 0.000 0.755 260 A CB -0.111 18.834 19.000 -0.091 0.000 0.954 260 A HN 0.762 nan 8.150 nan 0.000 0.511 261 K N -0.499 119.879 120.400 -0.037 0.000 3.548 261 K HA -0.284 4.036 4.320 -0.001 0.000 0.310 261 K C 1.031 177.646 176.600 0.025 0.000 1.282 261 K CA 2.156 58.434 56.287 -0.016 0.000 1.008 261 K CB -2.004 30.467 32.500 -0.048 0.000 1.265 261 K HN 1.219 nan 8.250 nan 0.000 0.430 262 T N -3.935 110.642 114.554 0.038 0.000 3.048 262 T HA 0.397 4.747 4.350 -0.001 0.000 0.254 262 T C 0.744 175.574 174.700 0.217 0.000 0.942 262 T CA 0.912 63.091 62.100 0.131 0.000 0.931 262 T CB 1.208 70.160 68.868 0.140 0.000 1.220 262 T HN 0.984 nan 8.240 nan 0.000 0.503 263 G N -0.054 108.851 108.800 0.174 0.000 2.699 263 G HA2 0.369 4.328 3.960 -0.001 0.000 0.686 263 G HA3 0.369 4.328 3.960 -0.001 0.000 0.686 263 G C -0.098 174.739 174.900 -0.106 0.000 1.301 263 G CA -0.426 44.731 45.100 0.095 0.000 0.816 263 G HN 1.053 nan 8.290 nan 0.000 0.595 264 G N -0.775 107.663 108.800 -0.605 0.000 2.410 264 G HA2 0.772 4.732 3.960 -0.001 0.000 0.330 264 G HA3 0.772 4.732 3.960 -0.001 0.000 0.330 264 G C -1.121 173.176 174.900 -1.005 0.000 1.142 264 G CA -0.615 43.709 45.100 -1.292 0.000 0.902 264 G HN 0.849 nan 8.290 nan 0.000 0.491 265 Y N -0.400 119.675 120.300 -0.376 0.000 2.524 265 Y HA 0.416 4.966 4.550 -0.001 0.000 0.347 265 Y C -0.277 175.540 175.900 -0.139 0.000 1.005 265 Y CA -1.032 56.974 58.100 -0.156 0.000 1.025 265 Y CB 2.426 40.850 38.460 -0.060 0.000 1.275 265 Y HN 0.495 nan 8.280 nan 0.000 0.460 266 L N 3.681 124.928 121.223 0.040 0.000 2.278 266 L HA 0.660 4.999 4.340 -0.001 0.000 0.287 266 L C -1.155 175.748 176.870 0.056 0.000 1.072 266 L CA -0.330 54.520 54.840 0.017 0.000 0.819 266 L CB 0.197 42.253 42.059 -0.005 0.000 1.176 266 L HN 0.421 nan 8.230 nan 0.000 0.435 267 V N 5.540 125.480 119.914 0.044 0.000 2.482 267 V HA 0.382 4.502 4.120 -0.001 0.000 0.295 267 V C -0.104 176.006 176.094 0.026 0.000 1.026 267 V CA -0.982 61.341 62.300 0.038 0.000 0.856 267 V CB 1.358 33.204 31.823 0.039 0.000 1.001 267 V HN 0.814 nan 8.190 nan 0.000 0.424 268 N N 4.158 122.870 118.700 0.019 0.000 2.699 268 N HA -0.239 4.500 4.740 -0.001 0.000 0.256 268 N C 1.284 176.804 175.510 0.015 0.000 0.993 268 N CA 1.531 54.590 53.050 0.015 0.000 0.759 268 N CB -0.853 37.643 38.487 0.014 0.000 0.906 268 N HN 1.561 nan 8.380 nan 0.000 0.541 269 G N -1.899 106.909 108.800 0.014 0.000 2.234 269 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.260 269 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.260 269 G C 0.019 174.930 174.900 0.017 0.000 0.987 269 G CA 1.135 46.242 45.100 0.013 0.000 0.625 269 G HN 0.650 nan 8.290 nan 0.000 0.532 270 K N 0.690 121.104 120.400 0.024 0.000 2.267 270 K HA 0.725 5.045 4.320 -0.001 0.000 0.246 270 K C 0.015 176.636 176.600 0.036 0.000 0.954 270 K CA -0.210 56.097 56.287 0.034 0.000 0.824 270 K CB 1.572 34.097 32.500 0.041 0.000 1.167 270 K HN 0.374 nan 8.250 nan 0.000 0.431 271 T N -0.675 113.911 114.554 0.053 0.000 2.795 271 T HA 0.698 5.047 4.350 -0.001 0.000 0.282 271 T C -0.361 174.408 174.700 0.115 0.000 0.980 271 T CA -0.962 61.161 62.100 0.037 0.000 1.012 271 T CB 0.514 69.421 68.868 0.065 0.000 0.936 271 T HN 0.820 nan 8.240 nan 0.000 0.457 272 R N 1.183 121.713 120.500 0.050 0.000 2.692 272 R HA 0.542 4.882 4.340 -0.001 0.000 0.269 272 R C -0.971 175.405 176.300 0.127 0.000 1.030 272 R CA -1.283 54.920 56.100 0.172 0.000 0.882 272 R CB 1.367 31.735 30.300 0.114 0.000 1.250 272 R HN 0.767 nan 8.270 nan 0.000 0.465 273 K N 1.628 122.196 120.400 0.279 0.000 2.179 273 K HA 0.421 4.740 4.320 -0.001 0.000 0.238 273 K C -0.440 176.282 176.600 0.204 0.000 1.033 273 K CA -0.885 55.560 56.287 0.264 0.000 0.926 273 K CB 0.679 33.346 32.500 0.279 0.000 1.151 273 K HN 0.396 nan 8.250 nan 0.000 0.492 274 L N 0.800 122.146 121.223 0.205 0.000 2.439 274 L HA 0.184 4.523 4.340 -0.001 0.000 0.261 274 L C 0.810 177.868 176.870 0.314 0.000 1.153 274 L CA -0.858 54.088 54.840 0.176 0.000 0.808 274 L CB 0.572 42.690 42.059 0.097 0.000 1.126 274 L HN 0.647 nan 8.230 nan 0.000 0.460 275 H N 2.350 121.501 119.070 0.135 0.000 2.511 275 H HA 0.173 4.728 4.556 -0.001 0.000 0.346 275 H C -2.059 173.291 175.328 0.036 0.000 1.128 275 H CA -1.858 54.263 56.048 0.121 0.000 1.342 275 H CB 2.139 31.931 29.762 0.050 0.000 1.470 275 H HN 0.272 nan 8.280 nan 0.000 0.546 276 P HA -0.181 nan 4.420 nan 0.000 0.217 276 P C 1.440 178.693 177.300 -0.079 0.000 1.151 276 P CA 1.531 64.470 63.100 -0.268 0.000 0.849 276 P CB 0.230 31.690 31.700 -0.399 0.000 0.787 277 R N 0.579 121.241 120.500 0.270 0.000 2.115 277 R HA -0.096 4.244 4.340 -0.001 0.000 0.230 277 R C 1.842 178.102 176.300 -0.066 0.000 1.111 277 R CA 1.619 57.769 56.100 0.082 0.000 0.976 277 R CB -1.032 29.330 30.300 0.103 0.000 0.870 277 R HN 0.214 nan 8.270 nan 0.000 0.445 278 E N -1.028 119.169 120.200 -0.005 0.000 2.158 278 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 278 E C 1.986 178.494 176.600 -0.155 0.000 0.982 278 E CA 1.127 57.482 56.400 -0.074 0.000 0.823 278 E CB -0.095 29.585 29.700 -0.033 0.000 0.766 278 E HN 0.316 nan 8.360 nan 0.000 0.468 279 C N 0.917 120.097 119.300 -0.199 0.000 2.440 279 C HA -0.046 4.413 4.460 -0.001 0.000 0.278 279 C C 2.907 177.519 174.990 -0.630 0.000 1.295 279 C CA 0.799 59.644 59.018 -0.289 0.000 1.738 279 C CB -0.860 26.771 27.740 -0.182 0.000 1.987 279 C HN 0.520 nan 8.230 nan 0.000 0.492 280 A N 0.860 123.060 122.820 -1.033 0.000 1.883 280 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 280 A C 2.225 179.626 177.584 -0.305 0.000 1.186 280 A CA 1.565 52.947 52.037 -1.092 0.000 0.624 280 A CB -0.531 18.021 19.000 -0.746 0.000 0.822 280 A HN 0.668 nan 8.150 nan 0.000 0.444 281 R N -0.857 119.521 120.500 -0.204 0.000 2.092 281 R HA -0.052 4.288 4.340 -0.001 0.000 0.231 281 R C 1.876 178.135 176.300 -0.068 0.000 1.119 281 R CA 1.322 57.371 56.100 -0.084 0.000 0.970 281 R CB -0.493 29.760 30.300 -0.078 0.000 0.864 281 R HN 0.371 nan 8.270 nan 0.000 0.440 282 V N 0.864 120.717 119.914 -0.101 0.000 2.913 282 V HA -0.146 3.973 4.120 -0.001 0.000 0.260 282 V C 1.765 177.852 176.094 -0.012 0.000 1.098 282 V CA 1.217 63.478 62.300 -0.065 0.000 1.121 282 V CB -0.167 31.609 31.823 -0.078 0.000 0.714 282 V HN 0.315 nan 8.190 nan 0.000 0.487 283 M N -0.650 118.962 119.600 0.019 0.000 2.431 283 M HA 0.329 4.808 4.480 -0.001 0.000 0.237 283 M C 1.624 178.017 176.300 0.155 0.000 1.130 283 M CA 0.793 56.181 55.300 0.147 0.000 1.002 283 M CB -0.321 32.457 32.600 0.296 0.000 1.524 283 M HN 0.453 nan 8.290 nan 0.000 0.482 284 G N 0.544 109.385 108.800 0.068 0.000 2.143 284 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.248 284 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.248 284 G C -0.309 174.561 174.900 -0.049 0.000 0.991 284 G CA -0.145 44.948 45.100 -0.012 0.000 0.689 284 G HN 0.429 nan 8.290 nan 0.000 0.522 285 Y N 1.588 121.843 120.300 -0.074 0.000 2.309 285 Y HA 0.450 5.000 4.550 -0.001 0.000 0.327 285 Y C -1.063 174.829 175.900 -0.013 0.000 1.172 285 Y CA -1.717 56.352 58.100 -0.052 0.000 1.280 285 Y CB 0.919 39.335 38.460 -0.074 0.000 1.234 285 Y HN 0.057 nan 8.280 nan 0.000 0.512 286 P HA 0.027 nan 4.420 nan 0.000 0.274 286 P C -0.339 177.054 177.300 0.154 0.000 1.231 286 P CA -0.212 62.954 63.100 0.111 0.000 0.790 286 P CB 1.222 32.976 31.700 0.089 0.000 0.951 287 D N 0.274 120.729 120.400 0.091 0.000 2.350 287 D HA -0.105 4.534 4.640 -0.001 0.000 0.216 287 D C 1.752 178.107 176.300 0.092 0.000 0.968 287 D CA 1.266 55.315 54.000 0.082 0.000 0.894 287 D CB -0.279 40.543 40.800 0.037 0.000 0.909 287 D HN 0.416 nan 8.370 nan 0.000 0.520 288 S N -0.892 114.864 115.700 0.093 0.000 2.522 288 S HA -0.120 4.349 4.470 -0.001 0.000 0.227 288 S C 0.815 175.453 174.600 0.063 0.000 0.986 288 S CA -0.378 57.855 58.200 0.056 0.000 0.929 288 S CB -0.490 62.729 63.200 0.031 0.000 0.769 288 S HN 0.229 nan 8.310 nan 0.000 0.529 289 Y N 3.667 124.000 120.300 0.054 0.000 2.465 289 Y HA 0.290 4.840 4.550 -0.001 0.000 0.331 289 Y C 0.139 176.074 175.900 0.059 0.000 1.102 289 Y CA -0.543 57.600 58.100 0.071 0.000 1.358 289 Y CB 0.379 38.986 38.460 0.246 0.000 1.213 289 Y HN 0.063 nan 8.280 nan 0.000 0.525 290 K N 6.640 126.792 120.400 -0.413 0.000 2.316 290 K HA 0.320 4.640 4.320 -0.001 0.000 0.289 290 K C -0.449 176.107 176.600 -0.074 0.000 1.070 290 K CA -0.615 55.548 56.287 -0.206 0.000 0.928 290 K CB 0.604 32.942 32.500 -0.270 0.000 1.039 290 K HN 0.560 nan 8.250 nan 0.000 0.480 291 V N 0.284 120.278 119.914 0.134 0.000 2.953 291 V HA 0.129 4.249 4.120 -0.001 0.000 0.304 291 V C 0.557 176.703 176.094 0.088 0.000 1.073 291 V CA -0.732 61.696 62.300 0.213 0.000 1.064 291 V CB 1.008 33.001 31.823 0.283 0.000 1.047 291 V HN 0.738 nan 8.190 nan 0.000 0.478 292 H N 4.909 123.981 119.070 0.004 0.000 2.815 292 H HA 0.199 4.755 4.556 -0.001 0.000 0.350 292 H C -1.577 173.736 175.328 -0.026 0.000 1.080 292 H CA -0.834 55.206 56.048 -0.013 0.000 1.433 292 H CB 1.897 31.645 29.762 -0.023 0.000 1.432 292 H HN 0.603 nan 8.280 nan 0.000 0.592 293 P HA -0.122 nan 4.420 nan 0.000 0.221 293 P C 0.438 177.746 177.300 0.014 0.000 1.145 293 P CA 0.690 63.710 63.100 -0.134 0.000 0.795 293 P CB 0.302 31.878 31.700 -0.206 0.000 0.775 294 S N 0.109 115.948 115.700 0.232 0.000 2.410 294 S HA 0.237 4.706 4.470 -0.001 0.000 0.304 294 S C 1.482 176.100 174.600 0.028 0.000 1.095 294 S CA -0.202 58.072 58.200 0.122 0.000 1.089 294 S CB 0.188 63.431 63.200 0.072 0.000 0.968 294 S HN 0.190 nan 8.310 nan 0.000 0.480 295 T N 2.485 117.015 114.554 -0.039 0.000 2.759 295 T HA -0.139 4.211 4.350 -0.001 0.000 0.269 295 T C 1.990 176.638 174.700 -0.087 0.000 1.042 295 T CA 1.782 63.788 62.100 -0.157 0.000 1.140 295 T CB -0.674 68.125 68.868 -0.116 0.000 0.864 295 T HN 0.538 nan 8.240 nan 0.000 0.455 296 S N 0.572 116.291 115.700 0.032 0.000 2.368 296 S HA -0.161 4.309 4.470 -0.001 0.000 0.225 296 S C 2.307 176.899 174.600 -0.014 0.000 1.030 296 S CA 1.072 59.321 58.200 0.082 0.000 0.999 296 S CB -0.494 62.708 63.200 0.003 0.000 0.844 296 S HN 0.484 nan 8.310 nan 0.000 0.459 297 Q N 0.496 120.209 119.800 -0.145 0.000 2.172 297 Q HA 0.160 4.500 4.340 -0.001 0.000 0.200 297 Q C 2.425 178.314 176.000 -0.185 0.000 0.964 297 Q CA 1.235 56.887 55.803 -0.252 0.000 0.855 297 Q CB -0.781 27.622 28.738 -0.558 0.000 0.918 297 Q HN 0.646 nan 8.270 nan 0.000 0.444 298 A N -0.153 122.588 122.820 -0.132 0.000 1.898 298 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 298 A C 1.783 179.344 177.584 -0.038 0.000 1.181 298 A CA 1.005 52.962 52.037 -0.133 0.000 0.620 298 A CB -0.692 18.262 19.000 -0.076 0.000 0.819 298 A HN 0.268 nan 8.150 nan 0.000 0.442 299 Y N 0.223 120.549 120.300 0.043 0.000 2.181 299 Y HA -0.182 4.368 4.550 -0.001 0.000 0.288 299 Y C 2.406 178.305 175.900 -0.002 0.000 1.146 299 Y CA 1.675 59.815 58.100 0.068 0.000 1.164 299 Y CB -0.328 38.149 38.460 0.028 0.000 0.982 299 Y HN 0.379 nan 8.280 nan 0.000 0.515 300 K N 0.322 120.764 120.400 0.069 0.000 2.057 300 K HA -0.226 4.094 4.320 -0.001 0.000 0.207 300 K C 1.858 178.396 176.600 -0.104 0.000 1.049 300 K CA 1.757 57.991 56.287 -0.088 0.000 0.931 300 K CB -0.101 32.288 32.500 -0.184 0.000 0.714 300 K HN 0.409 nan 8.250 nan 0.000 0.440 301 Q N -0.568 119.147 119.800 -0.141 0.000 2.046 301 Q HA -0.117 4.222 4.340 -0.001 0.000 0.200 301 Q C 2.006 177.869 176.000 -0.230 0.000 0.975 301 Q CA 1.525 57.201 55.803 -0.212 0.000 0.836 301 Q CB -0.130 28.411 28.738 -0.329 0.000 0.896 301 Q HN 0.245 nan 8.270 nan 0.000 0.428 302 F N 0.306 120.208 119.950 -0.079 0.000 2.234 302 F HA -0.028 4.499 4.527 -0.001 0.000 0.299 302 F C 2.291 178.077 175.800 -0.024 0.000 1.087 302 F CA 1.240 59.176 58.000 -0.108 0.000 1.340 302 F CB -0.741 38.186 39.000 -0.121 0.000 1.031 302 F HN 0.126 nan 8.300 nan 0.000 0.500 303 G N -1.165 107.731 108.800 0.159 0.000 2.534 303 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.217 303 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.217 303 G C 1.439 176.376 174.900 0.062 0.000 1.128 303 G CA 0.609 45.771 45.100 0.104 0.000 0.784 303 G HN 0.393 nan 8.290 nan 0.000 0.542 304 N N -0.839 117.883 118.700 0.037 0.000 2.388 304 N HA 0.105 4.845 4.740 -0.001 0.000 0.176 304 N C 1.406 176.955 175.510 0.066 0.000 1.062 304 N CA -0.257 52.817 53.050 0.040 0.000 0.895 304 N CB 0.308 38.809 38.487 0.024 0.000 1.018 304 N HN 0.178 nan 8.380 nan 0.000 0.456 305 S N -0.074 115.678 115.700 0.086 0.000 2.618 305 S HA 0.206 4.676 4.470 -0.001 0.000 0.254 305 S C 0.021 174.699 174.600 0.129 0.000 1.284 305 S CA -0.523 57.760 58.200 0.138 0.000 0.975 305 S CB 0.500 63.816 63.200 0.194 0.000 1.022 305 S HN 0.073 nan 8.310 nan 0.000 0.571 306 V N -0.584 119.416 119.914 0.144 0.000 3.019 306 V HA 0.728 4.848 4.120 -0.001 0.000 0.317 306 V C -0.601 175.534 176.094 0.067 0.000 1.094 306 V CA -0.948 61.378 62.300 0.043 0.000 1.000 306 V CB 1.455 33.184 31.823 -0.157 0.000 1.060 306 V HN 0.474 nan 8.190 nan 0.000 0.443 307 V N 4.406 124.337 119.914 0.028 0.000 2.389 307 V HA 0.193 4.313 4.120 -0.001 0.000 0.264 307 V C 1.527 177.552 176.094 -0.114 0.000 1.049 307 V CA -0.313 61.992 62.300 0.008 0.000 0.932 307 V CB 0.476 32.327 31.823 0.046 0.000 1.011 307 V HN 0.799 nan 8.190 nan 0.000 0.475 308 I N 4.222 124.671 120.570 -0.201 0.000 2.118 308 I HA -0.236 3.934 4.170 -0.001 0.000 0.241 308 I C 2.118 178.080 176.117 -0.257 0.000 1.070 308 I CA 1.753 62.876 61.300 -0.296 0.000 1.327 308 I CB -1.320 36.446 38.000 -0.391 0.000 1.034 308 I HN 0.618 nan 8.210 nan 0.000 0.405 309 N N 1.056 119.626 118.700 -0.217 0.000 2.061 309 N HA -0.152 4.588 4.740 -0.001 0.000 0.193 309 N C 1.943 177.252 175.510 -0.335 0.000 1.030 309 N CA 1.310 54.177 53.050 -0.304 0.000 0.856 309 N CB -0.867 37.553 38.487 -0.113 0.000 1.023 309 N HN 0.214 nan 8.380 nan 0.000 0.424 310 V N 1.049 120.874 119.914 -0.149 0.000 2.332 310 V HA -0.180 3.940 4.120 -0.001 0.000 0.248 310 V C 2.182 178.121 176.094 -0.258 0.000 1.055 310 V CA 1.361 63.539 62.300 -0.203 0.000 1.038 310 V CB -0.633 31.042 31.823 -0.246 0.000 0.651 310 V HN 0.307 nan 8.190 nan 0.000 0.450 311 L N -0.680 120.404 121.223 -0.232 0.000 2.141 311 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 311 L C 2.672 179.511 176.870 -0.052 0.000 1.094 311 L CA 1.393 56.157 54.840 -0.125 0.000 0.763 311 L CB -0.588 41.267 42.059 -0.340 0.000 0.908 311 L HN 0.408 nan 8.230 nan 0.000 0.437 312 Q N -0.830 118.858 119.800 -0.187 0.000 2.046 312 Q HA -0.205 4.134 4.340 -0.001 0.000 0.200 312 Q C 2.194 178.149 176.000 -0.076 0.000 0.975 312 Q CA 1.638 57.334 55.803 -0.177 0.000 0.836 312 Q CB -0.177 28.354 28.738 -0.344 0.000 0.896 312 Q HN 0.431 nan 8.270 nan 0.000 0.428 313 Y N 0.463 120.750 120.300 -0.023 0.000 2.224 313 Y HA -0.178 4.372 4.550 -0.001 0.000 0.289 313 Y C 2.001 177.897 175.900 -0.006 0.000 1.146 313 Y CA 0.693 58.784 58.100 -0.015 0.000 1.182 313 Y CB -0.324 38.109 38.460 -0.043 0.000 0.983 313 Y HN 0.118 nan 8.280 nan 0.000 0.524 314 I N -0.799 119.820 120.570 0.081 0.000 2.233 314 I HA -0.249 3.921 4.170 -0.001 0.000 0.243 314 I C 2.575 178.677 176.117 -0.026 0.000 1.093 314 I CA 1.048 62.341 61.300 -0.012 0.000 1.380 314 I CB -0.689 37.267 38.000 -0.075 0.000 1.067 314 I HN 0.136 nan 8.210 nan 0.000 0.413 315 A N 0.308 123.141 122.820 0.022 0.000 1.908 315 A HA -0.306 4.014 4.320 -0.001 0.000 0.218 315 A C 2.308 179.931 177.584 0.066 0.000 1.181 315 A CA 1.714 53.767 52.037 0.027 0.000 0.627 315 A CB -1.138 17.920 19.000 0.097 0.000 0.818 315 A HN 0.544 nan 8.150 nan 0.000 0.445 316 Y N 1.111 121.419 120.300 0.013 0.000 2.224 316 Y HA -0.217 4.333 4.550 -0.001 0.000 0.289 316 Y C 2.082 178.001 175.900 0.033 0.000 1.146 316 Y CA 2.148 60.266 58.100 0.030 0.000 1.182 316 Y CB -0.177 38.315 38.460 0.053 0.000 0.983 316 Y HN 0.354 nan 8.280 nan 0.000 0.524 317 N N 0.231 119.033 118.700 0.171 0.000 2.331 317 N HA -0.105 4.635 4.740 -0.001 0.000 0.180 317 N C 1.794 177.399 175.510 0.159 0.000 1.019 317 N CA 1.458 54.555 53.050 0.078 0.000 0.881 317 N CB -0.259 38.195 38.487 -0.054 0.000 0.972 317 N HN 0.432 nan 8.380 nan 0.000 0.435 318 I N 0.026 120.716 120.570 0.200 0.000 2.202 318 I HA -0.140 4.030 4.170 -0.001 0.000 0.242 318 I C 2.303 178.499 176.117 0.132 0.000 1.091 318 I CA 1.215 62.654 61.300 0.232 0.000 1.368 318 I CB -0.571 37.403 38.000 -0.043 0.000 1.058 318 I HN 0.159 nan 8.210 nan 0.000 0.410 319 G N -0.091 108.710 108.800 0.001 0.000 2.422 319 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.218 319 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.218 319 G C 1.753 176.591 174.900 -0.104 0.000 1.146 319 G CA 0.919 45.984 45.100 -0.059 0.000 0.769 319 G HN 0.345 nan 8.290 nan 0.000 0.547 320 S N 0.771 116.362 115.700 -0.181 0.000 2.383 320 S HA -0.106 4.364 4.470 -0.001 0.000 0.229 320 S C 2.720 177.286 174.600 -0.056 0.000 1.030 320 S CA 1.429 59.533 58.200 -0.160 0.000 1.002 320 S CB -0.203 62.890 63.200 -0.179 0.000 0.829 320 S HN 0.370 nan 8.310 nan 0.000 0.467 321 S N 1.439 117.115 115.700 -0.039 0.000 2.371 321 S HA 0.135 4.605 4.470 -0.001 0.000 0.224 321 S C 1.769 176.332 174.600 -0.062 0.000 1.029 321 S CA 0.706 58.862 58.200 -0.073 0.000 0.978 321 S CB -0.304 62.795 63.200 -0.168 0.000 0.833 321 S HN 0.367 nan 8.310 nan 0.000 0.466 322 L N 1.632 122.839 121.223 -0.028 0.000 2.141 322 L HA -0.037 4.303 4.340 -0.001 0.000 0.209 322 L C 1.639 178.506 176.870 -0.005 0.000 1.094 322 L CA 0.740 55.577 54.840 -0.005 0.000 0.763 322 L CB -0.496 41.599 42.059 0.060 0.000 0.908 322 L HN 0.256 nan 8.230 nan 0.000 0.437 323 N N -0.275 118.427 118.700 0.004 0.000 2.463 323 N HA -0.059 4.681 4.740 -0.001 0.000 0.181 323 N C 0.257 175.786 175.510 0.032 0.000 1.078 323 N CA 0.301 53.351 53.050 0.001 0.000 0.902 323 N CB 0.076 38.556 38.487 -0.012 0.000 0.970 323 N HN 0.096 nan 8.380 nan 0.000 0.451 324 F N 2.482 122.375 119.950 -0.095 0.000 2.464 324 F HA 0.182 4.708 4.527 -0.000 0.000 0.353 324 F C 0.023 175.762 175.800 -0.101 0.000 1.191 324 F CA -0.486 57.460 58.000 -0.091 0.000 1.147 324 F CB 0.016 38.961 39.000 -0.091 0.000 1.294 324 F HN -0.262 nan 8.300 nan 0.000 0.583 325 K N 6.986 127.104 120.400 -0.471 0.000 3.084 325 K HA 0.254 4.574 4.320 -0.001 0.000 0.172 325 K C -2.349 173.916 176.600 -0.559 0.000 1.078 325 K CA -1.383 54.634 56.287 -0.450 0.000 0.875 325 K CB 0.365 32.694 32.500 -0.286 0.000 1.064 325 K HN 0.393 nan 8.250 nan 0.000 0.597 326 P HA 0.047 nan 4.420 nan 0.000 0.272 326 P C -0.338 176.754 177.300 -0.347 0.000 1.240 326 P CA -0.181 62.620 63.100 -0.498 0.000 0.791 326 P CB 0.645 32.036 31.700 -0.515 0.000 0.978 327 Y N 0.000 120.210 120.300 -0.149 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.042 58.100 -0.096 0.000 1.940 327 Y CB 0.000 38.419 38.460 -0.068 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758