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 2wgs_1_F DATA FIRST_RESID 4 DATA SEQUENCE KTPDDVFKLA KDEKVEYVDV RFCDLPGIMQ HFTIPASAFD KSVFDDGLAF DATA SEQUENCE DGSSIRGFQX XXXSDMLLLP DPETARIDPF RAAKTLNINF FVHDPFTLEP DATA SEQUENCE YSRDPRNIAR KAENYLISTG IADTAYFGAE AEFYIFDSVS FDSRANGSFY DATA SEQUENCE EVDAISGWWN TGAATEADGS PNRGYKVRHK GGYFPVAPND QYVDLRDKML DATA SEQUENCE TNLINSGFIL EKGHHEVGSG GQAEINYQFN SLLHAADDMQ LYKYIIKNTA DATA SEQUENCE WQNGKTVTFM PKPLFGDNGS GMHCHQSLWK DGAPLMYDET GYAGLSDTAR DATA SEQUENCE HYIGGLLHHA PSLLAFTNPT VNSYKRLVPG YEAPINLVYS QRNRSACVRI DATA SEQUENCE PITGSNPKAK RLEFRSPDSS GNPYLAFSAM LMAGLDGIKN KIEPQAPVDK DATA SEQUENCE DXXXXXXXXA ASIPQTPTQL SDVIDRLEAD HEYLTEGGVF TNDLIETWIS DATA SEQUENCE FKRENEIEPV NIRPHPYEFA LYYDV 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.551 176.600 -0.082 0.000 0.988 4 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 4 K CB 0.000 32.445 32.500 -0.092 0.000 1.064 5 T N -1.267 113.216 114.554 -0.118 0.000 2.950 5 T HA 0.428 4.760 4.350 -0.031 0.000 0.288 5 T C -2.168 172.333 174.700 -0.331 0.000 1.035 5 T CA -2.118 59.876 62.100 -0.177 0.000 1.028 5 T CB 1.771 70.555 68.868 -0.140 0.000 1.109 5 T HN 0.086 nan 8.240 nan 0.000 0.514 6 P HA -0.140 nan 4.420 nan 0.000 0.216 6 P C 1.155 178.018 177.300 -0.728 0.000 1.154 6 P CA 1.201 63.623 63.100 -1.129 0.000 0.865 6 P CB 0.004 30.945 31.700 -1.265 0.000 0.789 7 D N -0.877 119.356 120.400 -0.278 0.000 2.144 7 D HA -0.151 4.471 4.640 -0.031 0.000 0.199 7 D C 1.477 177.752 176.300 -0.041 0.000 0.984 7 D CA 1.038 55.029 54.000 -0.016 0.000 0.834 7 D CB -0.553 40.257 40.800 0.016 0.000 0.955 7 D HN 0.209 nan 8.370 nan 0.000 0.465 8 D N 0.449 120.783 120.400 -0.109 0.000 2.123 8 D HA -0.120 4.502 4.640 -0.031 0.000 0.196 8 D C 2.305 178.562 176.300 -0.071 0.000 0.992 8 D CA 0.556 54.510 54.000 -0.076 0.000 0.833 8 D CB -0.142 40.605 40.800 -0.089 0.000 0.954 8 D HN 0.119 nan 8.370 nan 0.000 0.455 9 V N 0.790 120.608 119.914 -0.160 0.000 2.307 9 V HA -0.211 3.890 4.120 -0.031 0.000 0.245 9 V C 2.217 178.322 176.094 0.019 0.000 1.045 9 V CA 1.201 63.441 62.300 -0.100 0.000 1.024 9 V CB -0.601 31.166 31.823 -0.094 0.000 0.651 9 V HN 0.023 nan 8.190 nan 0.000 0.449 10 F N 0.763 120.788 119.950 0.126 0.000 2.171 10 F HA -0.116 4.393 4.527 -0.031 0.000 0.300 10 F C 2.365 178.209 175.800 0.074 0.000 1.090 10 F CA 1.649 59.724 58.000 0.125 0.000 1.293 10 F CB -0.702 38.319 39.000 0.035 0.000 1.013 10 F HN 0.090 nan 8.300 nan 0.000 0.486 11 K N 0.418 120.937 120.400 0.199 0.000 2.057 11 K HA -0.179 4.123 4.320 -0.031 0.000 0.206 11 K C 2.170 178.818 176.600 0.080 0.000 1.050 11 K CA 1.058 57.412 56.287 0.111 0.000 0.935 11 K CB -0.448 32.089 32.500 0.061 0.000 0.715 11 K HN 0.204 nan 8.250 nan 0.000 0.439 12 L N 1.247 122.507 121.223 0.061 0.000 2.012 12 L HA -0.146 4.176 4.340 -0.031 0.000 0.210 12 L C 2.249 179.152 176.870 0.055 0.000 1.073 12 L CA 2.183 57.045 54.840 0.036 0.000 0.748 12 L CB -0.779 41.284 42.059 0.007 0.000 0.891 12 L HN 0.247 nan 8.230 nan 0.000 0.431 13 A N -0.755 122.129 122.820 0.106 0.000 1.883 13 A HA -0.296 4.006 4.320 -0.031 0.000 0.217 13 A C 2.483 180.124 177.584 0.096 0.000 1.186 13 A CA 2.242 54.350 52.037 0.120 0.000 0.624 13 A CB -0.652 18.495 19.000 0.245 0.000 0.822 13 A HN 0.506 nan 8.150 nan 0.000 0.444 14 K N -0.835 119.631 120.400 0.111 0.000 2.025 14 K HA -0.158 4.144 4.320 -0.031 0.000 0.207 14 K C 1.535 178.160 176.600 0.042 0.000 1.049 14 K CA 1.485 57.816 56.287 0.073 0.000 0.933 14 K CB -0.186 32.358 32.500 0.074 0.000 0.714 14 K HN 0.379 nan 8.250 nan 0.000 0.438 15 D N 0.842 121.265 120.400 0.038 0.000 2.123 15 D HA -0.149 4.473 4.640 -0.031 0.000 0.196 15 D C 1.486 177.793 176.300 0.012 0.000 0.992 15 D CA 1.113 55.126 54.000 0.020 0.000 0.833 15 D CB 0.007 40.816 40.800 0.016 0.000 0.954 15 D HN 0.220 nan 8.370 nan 0.000 0.455 16 E N 0.226 120.433 120.200 0.012 0.000 2.489 16 E HA 0.015 4.346 4.350 -0.031 0.000 0.193 16 E C 0.078 176.676 176.600 -0.003 0.000 1.057 16 E CA -0.025 56.375 56.400 0.000 0.000 0.866 16 E CB 0.249 29.947 29.700 -0.005 0.000 0.916 16 E HN 0.268 nan 8.360 nan 0.000 0.500 17 K N 0.296 120.697 120.400 0.003 0.000 3.148 17 K HA -0.144 4.158 4.320 -0.031 0.000 0.267 17 K C -0.467 176.118 176.600 -0.025 0.000 0.996 17 K CA 0.025 56.307 56.287 -0.007 0.000 0.737 17 K CB -1.577 30.915 32.500 -0.012 0.000 1.308 17 K HN -0.062 nan 8.250 nan 0.000 0.470 18 V N 1.201 121.106 119.914 -0.016 0.000 2.673 18 V HA -0.084 4.018 4.120 -0.031 0.000 0.303 18 V C 1.758 177.799 176.094 -0.088 0.000 1.046 18 V CA 0.783 63.061 62.300 -0.036 0.000 1.126 18 V CB 1.412 33.228 31.823 -0.012 0.000 0.934 18 V HN 0.444 nan 8.190 nan 0.000 0.487 19 E N 2.909 123.002 120.200 -0.179 0.000 2.201 19 E HA 0.086 4.417 4.350 -0.031 0.000 0.193 19 E C -0.556 175.682 176.600 -0.603 0.000 0.957 19 E CA 0.323 56.464 56.400 -0.431 0.000 0.858 19 E CB 0.451 29.803 29.700 -0.579 0.000 0.816 19 E HN 0.705 nan 8.360 nan 0.000 0.475 20 Y N -0.947 119.358 120.300 0.007 0.000 2.576 20 Y HA 0.469 5.001 4.550 -0.031 0.000 0.346 20 Y C -0.569 175.296 175.900 -0.060 0.000 1.018 20 Y CA -1.167 56.929 58.100 -0.007 0.000 1.050 20 Y CB 1.865 40.326 38.460 0.001 0.000 1.280 20 Y HN -0.340 nan 8.280 nan 0.000 0.474 21 V N 1.587 121.556 119.914 0.092 0.000 2.487 21 V HA 0.306 4.408 4.120 -0.031 0.000 0.298 21 V C -1.142 174.888 176.094 -0.107 0.000 1.028 21 V CA -0.812 61.425 62.300 -0.106 0.000 0.860 21 V CB 1.804 33.436 31.823 -0.318 0.000 0.991 21 V HN 0.698 nan 8.190 nan 0.000 0.427 22 D N 3.110 123.432 120.400 -0.131 0.000 2.280 22 D HA 0.430 5.052 4.640 -0.031 0.000 0.236 22 D C -0.526 175.626 176.300 -0.246 0.000 1.082 22 D CA -0.075 53.831 54.000 -0.157 0.000 0.834 22 D CB 1.719 42.472 40.800 -0.077 0.000 1.100 22 D HN 0.275 nan 8.370 nan 0.000 0.486 23 V N 5.727 125.327 119.914 -0.522 0.000 2.368 23 V HA 0.344 4.446 4.120 -0.031 0.000 0.266 23 V C 0.505 176.288 176.094 -0.518 0.000 1.045 23 V CA -0.357 61.469 62.300 -0.790 0.000 0.899 23 V CB 0.413 31.224 31.823 -1.686 0.000 1.006 23 V HN 0.418 nan 8.190 nan 0.000 0.470 24 R N 5.247 125.651 120.500 -0.160 0.000 2.514 24 R HA 0.781 5.103 4.340 -0.031 0.000 0.301 24 R C -0.994 175.355 176.300 0.081 0.000 0.962 24 R CA -0.442 55.593 56.100 -0.108 0.000 0.882 24 R CB 2.064 32.277 30.300 -0.145 0.000 1.143 24 R HN 0.698 nan 8.270 nan 0.000 0.452 25 F N -1.512 118.373 119.950 -0.109 0.000 2.619 25 F HA 0.505 5.014 4.527 -0.030 0.000 0.308 25 F C -0.817 174.947 175.800 -0.060 0.000 1.097 25 F CA -1.395 56.555 58.000 -0.083 0.000 0.953 25 F CB 0.807 39.771 39.000 -0.059 0.000 1.287 25 F HN 0.403 nan 8.300 nan 0.000 0.446 26 C N 3.646 122.951 119.300 0.009 0.000 2.369 26 C HA 0.529 4.971 4.460 -0.031 0.000 0.358 26 C C -0.072 174.953 174.990 0.058 0.000 1.274 26 C CA -0.311 58.691 59.018 -0.026 0.000 1.935 26 C CB -0.441 27.279 27.740 -0.035 0.000 2.431 26 C HN 0.965 nan 8.230 nan 0.000 0.545 27 D N 3.661 124.082 120.400 0.034 0.000 2.451 27 D HA 0.082 4.704 4.640 -0.031 0.000 0.259 27 D C 0.931 177.289 176.300 0.096 0.000 1.201 27 D CA -0.661 53.395 54.000 0.092 0.000 1.028 27 D CB 0.365 41.206 40.800 0.067 0.000 1.095 27 D HN 0.364 nan 8.370 nan 0.000 0.539 28 L N 0.399 121.677 121.223 0.091 0.000 1.970 28 L HA -0.035 4.287 4.340 -0.031 0.000 0.212 28 L C -0.847 176.138 176.870 0.193 0.000 1.071 28 L CA 1.863 56.779 54.840 0.126 0.000 0.751 28 L CB -1.536 40.554 42.059 0.052 0.000 0.889 28 L HN 0.483 nan 8.230 nan 0.000 0.432 29 P HA -0.017 nan 4.420 nan 0.000 0.222 29 P C 0.716 178.109 177.300 0.156 0.000 1.147 29 P CA 1.887 65.015 63.100 0.046 0.000 0.790 29 P CB 0.020 31.689 31.700 -0.053 0.000 0.780 30 G N -1.657 107.216 108.800 0.122 0.000 2.200 30 G HA2 -0.102 3.839 3.960 -0.031 0.000 0.145 30 G HA3 -0.102 3.839 3.960 -0.031 0.000 0.145 30 G C -0.148 174.784 174.900 0.054 0.000 1.021 30 G CA -0.538 44.630 45.100 0.112 0.000 0.720 30 G HN 0.138 nan 8.290 nan 0.000 0.494 31 I N 2.314 122.902 120.570 0.030 0.000 2.365 31 I HA 0.418 4.569 4.170 -0.031 0.000 0.291 31 I C 0.729 176.812 176.117 -0.058 0.000 1.004 31 I CA -0.608 60.685 61.300 -0.012 0.000 1.311 31 I CB 1.088 39.081 38.000 -0.011 0.000 1.401 31 I HN -0.026 nan 8.210 nan 0.000 0.491 32 M N 5.618 125.161 119.600 -0.094 0.000 2.219 32 M HA 0.180 4.642 4.480 -0.031 0.000 0.353 32 M C 0.204 176.341 176.300 -0.271 0.000 1.304 32 M CA -0.054 55.137 55.300 -0.183 0.000 1.115 32 M CB 0.380 32.869 32.600 -0.185 0.000 1.664 32 M HN 0.437 nan 8.290 nan 0.000 0.459 33 Q N 2.635 122.138 119.800 -0.495 0.000 2.215 33 Q HA 0.607 4.929 4.340 -0.031 0.000 0.256 33 Q C -0.577 175.076 176.000 -0.578 0.000 0.972 33 Q CA -0.434 54.996 55.803 -0.620 0.000 0.889 33 Q CB 1.999 30.037 28.738 -1.166 0.000 1.281 33 Q HN 0.888 nan 8.270 nan 0.000 0.456 34 H N -1.631 117.162 119.070 -0.461 0.000 3.064 34 H HA 0.716 5.253 4.556 -0.031 0.000 0.352 34 H C -1.334 173.921 175.328 -0.122 0.000 1.260 34 H CA -1.009 54.840 56.048 -0.332 0.000 1.160 34 H CB 1.125 30.709 29.762 -0.297 0.000 1.879 34 H HN 0.506 nan 8.280 nan 0.000 0.544 35 F N -0.752 118.970 119.950 -0.381 0.000 2.650 35 F HA 0.827 5.335 4.527 -0.031 0.000 0.320 35 F C -1.474 174.142 175.800 -0.307 0.000 1.091 35 F CA -1.010 56.714 58.000 -0.459 0.000 0.962 35 F CB 1.923 40.611 39.000 -0.520 0.000 1.363 35 F HN 0.639 nan 8.300 nan 0.000 0.482 36 T N 2.740 117.254 114.554 -0.066 0.000 2.876 36 T HA 0.721 5.053 4.350 -0.031 0.000 0.289 36 T C -0.612 174.101 174.700 0.021 0.000 1.014 36 T CA -0.548 61.490 62.100 -0.103 0.000 0.986 36 T CB 1.658 70.438 68.868 -0.147 0.000 1.021 36 T HN 0.809 nan 8.240 nan 0.000 0.458 37 I N 0.013 120.607 120.570 0.040 0.000 2.785 37 I HA 0.748 4.899 4.170 -0.031 0.000 0.302 37 I C -2.867 173.389 176.117 0.232 0.000 1.069 37 I CA -3.347 58.034 61.300 0.135 0.000 1.045 37 I CB 2.439 40.533 38.000 0.158 0.000 1.236 37 I HN 0.291 nan 8.210 nan 0.000 0.429 38 P HA 0.098 nan 4.420 nan 0.000 0.271 38 P C 0.447 177.877 177.300 0.217 0.000 1.218 38 P CA -0.092 63.206 63.100 0.331 0.000 0.780 38 P CB 1.360 33.203 31.700 0.239 0.000 0.901 39 A N 3.331 126.234 122.820 0.137 0.000 1.940 39 A HA -0.200 4.101 4.320 -0.031 0.000 0.219 39 A C 2.196 179.896 177.584 0.193 0.000 1.176 39 A CA 2.352 54.475 52.037 0.144 0.000 0.631 39 A CB -1.800 17.232 19.000 0.054 0.000 0.814 39 A HN 0.664 nan 8.150 nan 0.000 0.446 40 S N -0.425 115.348 115.700 0.122 0.000 2.488 40 S HA 0.103 4.555 4.470 -0.031 0.000 0.246 40 S C 1.435 176.108 174.600 0.122 0.000 0.992 40 S CA 1.180 59.441 58.200 0.102 0.000 0.963 40 S CB -0.413 62.825 63.200 0.064 0.000 0.754 40 S HN 1.038 nan 8.310 nan 0.000 0.519 41 A N -0.186 122.737 122.820 0.173 0.000 2.430 41 A HA 0.509 4.810 4.320 -0.031 0.000 0.243 41 A C 0.161 177.897 177.584 0.253 0.000 1.254 41 A CA -0.526 51.614 52.037 0.171 0.000 0.914 41 A CB -0.258 18.839 19.000 0.161 0.000 0.998 41 A HN 0.509 nan 8.150 nan 0.000 0.515 42 F N 2.607 122.639 119.950 0.137 0.000 2.303 42 F HA 0.480 4.989 4.527 -0.030 0.000 0.368 42 F C -0.367 175.593 175.800 0.267 0.000 1.105 42 F CA -1.585 56.546 58.000 0.217 0.000 1.153 42 F CB 0.202 39.343 39.000 0.236 0.000 1.362 42 F HN 0.365 nan 8.300 nan 0.000 0.511 43 D N 2.853 123.174 120.400 -0.133 0.000 2.801 43 D HA 0.289 4.910 4.640 -0.031 0.000 0.277 43 D C 0.649 176.906 176.300 -0.072 0.000 1.125 43 D CA -0.668 53.178 54.000 -0.256 0.000 1.102 43 D CB 0.669 41.367 40.800 -0.171 0.000 1.400 43 D HN 0.183 nan 8.370 nan 0.000 0.601 44 K N -0.319 120.012 120.400 -0.114 0.000 2.097 44 K HA -0.103 4.198 4.320 -0.031 0.000 0.206 44 K C 1.884 178.579 176.600 0.157 0.000 1.049 44 K CA 1.637 58.002 56.287 0.130 0.000 0.933 44 K CB -0.318 32.183 32.500 0.002 0.000 0.717 44 K HN 0.507 nan 8.250 nan 0.000 0.442 45 S N 0.585 116.324 115.700 0.065 0.000 2.469 45 S HA -0.078 4.373 4.470 -0.031 0.000 0.238 45 S C 2.002 176.649 174.600 0.079 0.000 0.998 45 S CA 0.858 59.096 58.200 0.063 0.000 0.957 45 S CB -0.426 62.795 63.200 0.034 0.000 0.764 45 S HN -0.001 nan 8.310 nan 0.000 0.514 46 V N 0.530 120.492 119.914 0.079 0.000 2.323 46 V HA -0.033 4.069 4.120 -0.031 0.000 0.244 46 V C 2.127 178.202 176.094 -0.032 0.000 1.041 46 V CA 1.645 63.969 62.300 0.039 0.000 1.025 46 V CB -0.966 30.851 31.823 -0.009 0.000 0.656 46 V HN 0.477 nan 8.190 nan 0.000 0.451 47 F N 0.484 120.447 119.950 0.021 0.000 2.259 47 F HA -0.090 4.419 4.527 -0.031 0.000 0.298 47 F C 2.269 178.074 175.800 0.008 0.000 1.088 47 F CA 1.448 59.451 58.000 0.005 0.000 1.358 47 F CB -0.323 38.664 39.000 -0.021 0.000 1.040 47 F HN 0.213 nan 8.300 nan 0.000 0.505 48 D N -0.204 120.303 120.400 0.180 0.000 2.144 48 D HA -0.086 4.535 4.640 -0.031 0.000 0.207 48 D C 1.512 177.837 176.300 0.042 0.000 0.970 48 D CA 1.369 55.424 54.000 0.092 0.000 0.853 48 D CB -0.343 40.500 40.800 0.073 0.000 1.007 48 D HN 0.233 nan 8.370 nan 0.000 0.469 49 D N -0.385 120.041 120.400 0.042 0.000 2.338 49 D HA 0.253 4.875 4.640 -0.031 0.000 0.208 49 D C 1.388 177.699 176.300 0.019 0.000 0.997 49 D CA 0.861 54.873 54.000 0.019 0.000 0.880 49 D CB 0.776 41.590 40.800 0.023 0.000 0.980 49 D HN 0.259 nan 8.370 nan 0.000 0.509 50 G N 0.316 109.145 108.800 0.048 0.000 2.728 50 G HA2 -0.158 3.784 3.960 -0.031 0.000 0.294 50 G HA3 -0.158 3.784 3.960 -0.031 0.000 0.294 50 G C -1.010 173.948 174.900 0.098 0.000 1.342 50 G CA -0.701 44.450 45.100 0.085 0.000 0.866 50 G HN 0.168 nan 8.290 nan 0.000 0.534 51 L N 0.400 121.695 121.223 0.120 0.000 2.322 51 L HA 0.716 5.037 4.340 -0.031 0.000 0.281 51 L C 0.923 177.835 176.870 0.070 0.000 1.014 51 L CA -0.588 54.315 54.840 0.104 0.000 0.815 51 L CB 1.840 43.972 42.059 0.122 0.000 1.247 51 L HN 1.170 nan 8.230 nan 0.000 0.421 52 A N 3.206 126.055 122.820 0.047 0.000 2.354 52 A HA 0.691 4.993 4.320 -0.031 0.000 0.269 52 A C -1.108 176.503 177.584 0.044 0.000 1.109 52 A CA -0.013 52.026 52.037 0.002 0.000 0.800 52 A CB 0.508 19.486 19.000 -0.036 0.000 1.045 52 A HN 0.526 nan 8.150 nan 0.000 0.489 53 F N 0.766 120.576 119.950 -0.234 0.000 2.628 53 F HA 0.349 4.857 4.527 -0.031 0.000 0.309 53 F C -0.458 175.166 175.800 -0.293 0.000 1.108 53 F CA -1.009 56.784 58.000 -0.344 0.000 0.971 53 F CB 1.573 40.297 39.000 -0.459 0.000 1.279 53 F HN 0.730 nan 8.300 nan 0.000 0.441 54 D N 2.490 122.321 120.400 -0.947 0.000 2.586 54 D HA 0.222 4.843 4.640 -0.031 0.000 0.234 54 D C 1.177 177.181 176.300 -0.494 0.000 1.132 54 D CA 1.457 55.054 54.000 -0.670 0.000 0.860 54 D CB 1.082 41.452 40.800 -0.717 0.000 1.159 54 D HN 0.759 nan 8.370 nan 0.000 0.490 55 G N 2.161 110.758 108.800 -0.338 0.000 2.985 55 G HA2 -0.097 3.845 3.960 -0.031 0.000 0.209 55 G HA3 -0.097 3.845 3.960 -0.031 0.000 0.209 55 G C 1.216 175.929 174.900 -0.311 0.000 1.165 55 G CA 0.260 45.177 45.100 -0.305 0.000 0.776 55 G HN 0.483 nan 8.290 nan 0.000 0.541 56 S N -0.119 115.413 115.700 -0.280 0.000 2.486 56 S HA 0.039 4.490 4.470 -0.031 0.000 0.220 56 S C 2.431 176.914 174.600 -0.196 0.000 1.011 56 S CA 1.169 59.208 58.200 -0.269 0.000 0.921 56 S CB 0.009 63.094 63.200 -0.191 0.000 0.785 56 S HN 0.248 nan 8.310 nan 0.000 0.517 57 S N 1.551 117.146 115.700 -0.176 0.000 2.377 57 S HA 0.171 4.622 4.470 -0.031 0.000 0.223 57 S C 1.666 176.358 174.600 0.154 0.000 1.030 57 S CA 0.856 59.043 58.200 -0.023 0.000 0.970 57 S CB -0.324 62.797 63.200 -0.131 0.000 0.830 57 S HN 0.498 nan 8.310 nan 0.000 0.473 58 I N 1.241 121.835 120.570 0.040 0.000 2.394 58 I HA -0.105 4.047 4.170 -0.031 0.000 0.251 58 I C 2.525 178.659 176.117 0.028 0.000 1.136 58 I CA 1.041 62.322 61.300 -0.033 0.000 1.425 58 I CB -0.141 37.680 38.000 -0.298 0.000 1.079 58 I HN 0.166 nan 8.210 nan 0.000 0.425 59 R N 0.217 120.636 120.500 -0.136 0.000 2.210 59 R HA 0.087 4.409 4.340 -0.031 0.000 0.203 59 R C 1.688 177.927 176.300 -0.101 0.000 1.010 59 R CA 0.795 56.772 56.100 -0.206 0.000 1.008 59 R CB 0.096 30.015 30.300 -0.634 0.000 0.923 59 R HN 0.476 nan 8.270 nan 0.000 0.469 60 G N 0.871 109.645 108.800 -0.045 0.000 2.225 60 G HA2 -0.302 3.639 3.960 -0.031 0.000 0.254 60 G HA3 -0.302 3.639 3.960 -0.031 0.000 0.254 60 G C 0.129 175.126 174.900 0.162 0.000 0.988 60 G CA 0.565 45.726 45.100 0.101 0.000 0.625 60 G HN 0.385 nan 8.290 nan 0.000 0.527 61 F N -0.620 119.388 119.950 0.097 0.000 2.611 61 F HA 0.940 5.448 4.527 -0.031 0.000 0.324 61 F C -0.029 175.801 175.800 0.050 0.000 1.061 61 F CA -1.681 56.368 58.000 0.082 0.000 0.954 61 F CB 0.893 39.951 39.000 0.097 0.000 1.301 61 F HN 0.072 nan 8.300 nan 0.000 0.482 68 D N 2.325 122.617 120.400 -0.180 0.000 2.304 68 D HA 0.608 5.230 4.640 -0.031 0.000 0.250 68 D C -0.400 175.728 176.300 -0.286 0.000 1.107 68 D CA 0.387 54.245 54.000 -0.236 0.000 0.885 68 D CB 0.687 41.360 40.800 -0.212 0.000 1.192 68 D HN 0.234 nan 8.370 nan 0.000 0.436 69 M N 2.179 121.624 119.600 -0.259 0.000 2.598 69 M HA 0.423 4.885 4.480 -0.031 0.000 0.317 69 M C -0.980 175.227 176.300 -0.155 0.000 1.179 69 M CA -1.036 54.118 55.300 -0.242 0.000 0.936 69 M CB 1.628 34.055 32.600 -0.289 0.000 1.713 69 M HN 0.277 nan 8.290 nan 0.000 0.460 70 L N 2.739 123.900 121.223 -0.104 0.000 2.322 70 L HA 0.632 4.954 4.340 -0.031 0.000 0.281 70 L C -1.563 175.349 176.870 0.070 0.000 1.014 70 L CA -0.194 54.634 54.840 -0.021 0.000 0.815 70 L CB 1.101 43.147 42.059 -0.022 0.000 1.247 70 L HN 0.610 nan 8.230 nan 0.000 0.421 71 L N 6.199 127.478 121.223 0.092 0.000 2.313 71 L HA 0.529 4.851 4.340 -0.031 0.000 0.283 71 L C -0.921 176.196 176.870 0.411 0.000 1.013 71 L CA -0.468 54.492 54.840 0.200 0.000 0.816 71 L CB 1.582 43.617 42.059 -0.039 0.000 1.236 71 L HN 0.501 nan 8.230 nan 0.000 0.419 72 L N 5.666 127.181 121.223 0.487 0.000 2.313 72 L HA 0.551 4.872 4.340 -0.031 0.000 0.283 72 L C -2.197 174.696 176.870 0.038 0.000 1.013 72 L CA -1.781 53.237 54.840 0.296 0.000 0.816 72 L CB 2.240 44.412 42.059 0.189 0.000 1.236 72 L HN 0.326 nan 8.230 nan 0.000 0.419 73 P HA 0.063 nan 4.420 nan 0.000 0.278 73 P C -1.305 175.740 177.300 -0.424 0.000 1.238 73 P CA -0.314 62.045 63.100 -1.234 0.000 0.794 73 P CB 1.210 32.007 31.700 -1.504 0.000 0.955 74 D N 3.711 123.887 120.400 -0.373 0.000 2.443 74 D HA 0.159 4.780 4.640 -0.031 0.000 0.221 74 D C -1.420 174.858 176.300 -0.037 0.000 1.097 74 D CA -2.570 51.410 54.000 -0.034 0.000 0.865 74 D CB 0.925 41.683 40.800 -0.070 0.000 1.034 74 D HN 0.120 nan 8.370 nan 0.000 0.511 75 P HA -0.167 nan 4.420 nan 0.000 0.219 75 P C 1.044 178.314 177.300 -0.049 0.000 1.146 75 P CA 0.759 63.916 63.100 0.096 0.000 0.808 75 P CB 0.575 32.326 31.700 0.085 0.000 0.779 76 E N 0.493 120.632 120.200 -0.102 0.000 2.265 76 E HA -0.121 4.210 4.350 -0.031 0.000 0.196 76 E C 1.578 178.015 176.600 -0.272 0.000 0.996 76 E CA 1.555 57.802 56.400 -0.256 0.000 0.832 76 E CB -0.912 28.459 29.700 -0.549 0.000 0.756 76 E HN 0.297 nan 8.360 nan 0.000 0.491 77 T N -2.742 111.690 114.554 -0.202 0.000 3.086 77 T HA 0.427 4.759 4.350 -0.031 0.000 0.250 77 T C 0.654 175.263 174.700 -0.153 0.000 1.074 77 T CA 0.055 62.048 62.100 -0.178 0.000 0.988 77 T CB 0.183 68.966 68.868 -0.142 0.000 0.988 77 T HN 0.174 nan 8.240 nan 0.000 0.530 78 A N 2.402 125.139 122.820 -0.137 0.000 2.454 78 A HA 0.632 4.934 4.320 -0.031 0.000 0.260 78 A C 0.189 177.706 177.584 -0.112 0.000 1.106 78 A CA -0.426 51.540 52.037 -0.118 0.000 0.780 78 A CB 0.154 19.104 19.000 -0.085 0.000 1.044 78 A HN 0.402 nan 8.150 nan 0.000 0.498 79 R N 2.153 122.591 120.500 -0.103 0.000 2.626 79 R HA 0.311 4.633 4.340 -0.031 0.000 0.274 79 R C -1.161 175.099 176.300 -0.067 0.000 1.031 79 R CA -0.935 55.116 56.100 -0.082 0.000 0.898 79 R CB 1.086 31.343 30.300 -0.072 0.000 1.222 79 R HN 0.607 nan 8.270 nan 0.000 0.455 80 I N 2.067 122.605 120.570 -0.054 0.000 2.533 80 I HA -0.012 4.140 4.170 -0.031 0.000 0.284 80 I C 0.875 176.967 176.117 -0.040 0.000 1.109 80 I CA -0.020 61.252 61.300 -0.046 0.000 1.412 80 I CB 0.103 38.075 38.000 -0.046 0.000 1.396 80 I HN 0.374 nan 8.210 nan 0.000 0.543 81 D N 9.670 130.060 120.400 -0.017 0.000 2.343 81 D HA 0.112 4.733 4.640 -0.031 0.000 0.255 81 D C -1.605 174.638 176.300 -0.095 0.000 1.187 81 D CA -1.249 52.764 54.000 0.023 0.000 0.875 81 D CB 1.661 42.528 40.800 0.112 0.000 1.136 81 D HN 0.304 nan 8.370 nan 0.000 0.469 82 P HA 0.059 nan 4.420 nan 0.000 0.249 82 P C 0.544 177.521 177.300 -0.539 0.000 1.229 82 P CA 0.266 63.062 63.100 -0.507 0.000 0.788 82 P CB 0.078 31.346 31.700 -0.721 0.000 1.072 83 F N -0.604 119.374 119.950 0.046 0.000 2.637 83 F HA 0.318 4.827 4.527 -0.030 0.000 0.284 83 F C 1.450 177.281 175.800 0.050 0.000 1.105 83 F CA -0.468 57.550 58.000 0.030 0.000 1.356 83 F CB -0.451 38.541 39.000 -0.015 0.000 1.096 83 F HN -0.303 nan 8.300 nan 0.000 0.616 84 R N 1.245 121.882 120.500 0.229 0.000 2.401 84 R HA 0.344 4.665 4.340 -0.031 0.000 0.299 84 R C 1.291 177.666 176.300 0.125 0.000 1.064 84 R CA 0.359 56.562 56.100 0.172 0.000 1.000 84 R CB 0.913 31.311 30.300 0.163 0.000 0.973 84 R HN 0.243 nan 8.270 nan 0.000 0.438 85 A N 4.454 127.346 122.820 0.120 0.000 1.883 85 A HA -0.075 4.226 4.320 -0.031 0.000 0.217 85 A C 0.909 178.550 177.584 0.095 0.000 1.186 85 A CA 1.556 53.651 52.037 0.097 0.000 0.624 85 A CB -0.453 18.603 19.000 0.093 0.000 0.822 85 A HN 0.769 nan 8.150 nan 0.000 0.444 86 A N -0.057 122.844 122.820 0.134 0.000 2.454 86 A HA 0.445 4.746 4.320 -0.031 0.000 0.260 86 A C 0.257 177.913 177.584 0.121 0.000 1.106 86 A CA -0.328 51.800 52.037 0.153 0.000 0.780 86 A CB -0.110 19.090 19.000 0.332 0.000 1.044 86 A HN 0.293 nan 8.150 nan 0.000 0.498 87 K N 2.196 122.620 120.400 0.040 0.000 2.430 87 K HA 0.196 4.497 4.320 -0.031 0.000 0.280 87 K C -0.353 176.264 176.600 0.028 0.000 1.063 87 K CA 0.972 57.269 56.287 0.017 0.000 1.071 87 K CB -0.130 32.359 32.500 -0.018 0.000 0.899 87 K HN 0.663 nan 8.250 nan 0.000 0.473 88 T N 4.603 119.186 114.554 0.048 0.000 2.861 88 T HA 0.385 4.716 4.350 -0.031 0.000 0.287 88 T C -1.300 173.398 174.700 -0.003 0.000 1.003 88 T CA -0.761 61.374 62.100 0.057 0.000 0.977 88 T CB 1.091 70.023 68.868 0.107 0.000 0.996 88 T HN 0.371 nan 8.240 nan 0.000 0.448 89 L N 3.917 125.112 121.223 -0.045 0.000 2.272 89 L HA 0.539 4.861 4.340 -0.031 0.000 0.289 89 L C -0.666 176.127 176.870 -0.129 0.000 1.032 89 L CA -0.455 54.326 54.840 -0.100 0.000 0.810 89 L CB 0.566 42.534 42.059 -0.152 0.000 1.205 89 L HN 0.440 nan 8.230 nan 0.000 0.422 90 N N 6.602 125.232 118.700 -0.117 0.000 2.455 90 N HA 0.569 5.290 4.740 -0.031 0.000 0.280 90 N C -0.943 174.485 175.510 -0.137 0.000 1.055 90 N CA -0.055 52.913 53.050 -0.138 0.000 0.961 90 N CB 1.551 39.936 38.487 -0.169 0.000 1.121 90 N HN 0.540 nan 8.380 nan 0.000 0.476 91 I N 1.062 121.573 120.570 -0.099 0.000 2.619 91 I HA 0.297 4.449 4.170 -0.031 0.000 0.292 91 I C -0.576 175.542 176.117 0.002 0.000 1.100 91 I CA -1.044 60.194 61.300 -0.102 0.000 1.043 91 I CB 1.995 39.886 38.000 -0.181 0.000 1.239 91 I HN 0.176 nan 8.210 nan 0.000 0.420 92 N N 4.264 122.897 118.700 -0.112 0.000 2.515 92 N HA 0.611 5.333 4.740 -0.031 0.000 0.279 92 N C -1.129 174.263 175.510 -0.198 0.000 1.164 92 N CA -0.017 52.997 53.050 -0.060 0.000 0.982 92 N CB 1.080 39.484 38.487 -0.139 0.000 1.170 92 N HN 0.344 nan 8.380 nan 0.000 0.474 93 F N -0.010 119.786 119.950 -0.257 0.000 2.611 93 F HA 0.529 5.037 4.527 -0.031 0.000 0.324 93 F C -0.287 175.313 175.800 -0.333 0.000 1.061 93 F CA -0.958 56.907 58.000 -0.225 0.000 0.954 93 F CB 1.310 40.258 39.000 -0.086 0.000 1.301 93 F HN 0.214 nan 8.300 nan 0.000 0.482 94 F N 0.904 120.962 119.950 0.180 0.000 2.458 94 F HA 0.591 5.100 4.527 -0.030 0.000 0.330 94 F C -0.264 175.595 175.800 0.098 0.000 1.082 94 F CA -1.117 56.927 58.000 0.074 0.000 0.995 94 F CB 1.362 40.392 39.000 0.050 0.000 1.170 94 F HN -0.092 nan 8.300 nan 0.000 0.478 95 V N 3.369 123.378 119.914 0.158 0.000 2.383 95 V HA 0.280 4.382 4.120 -0.031 0.000 0.275 95 V C -0.153 175.915 176.094 -0.042 0.000 1.036 95 V CA -0.527 61.818 62.300 0.074 0.000 0.889 95 V CB 0.378 32.250 31.823 0.082 0.000 0.985 95 V HN 0.668 nan 8.190 nan 0.000 0.459 96 H N 1.973 121.073 119.070 0.051 0.000 2.679 96 H HA 0.320 4.857 4.556 -0.031 0.000 0.367 96 H C -0.738 174.555 175.328 -0.060 0.000 1.162 96 H CA -0.777 55.286 56.048 0.024 0.000 1.181 96 H CB 2.359 32.130 29.762 0.016 0.000 1.693 96 H HN 0.722 nan 8.280 nan 0.000 0.538 97 D N 2.233 122.670 120.400 0.063 0.000 2.425 97 D HA 0.017 4.638 4.640 -0.031 0.000 0.247 97 D C -1.545 174.665 176.300 -0.151 0.000 1.147 97 D CA -1.173 52.787 54.000 -0.066 0.000 0.879 97 D CB 1.286 42.105 40.800 0.032 0.000 1.179 97 D HN 0.184 nan 8.370 nan 0.000 0.456 98 P HA -0.072 nan 4.420 nan 0.000 0.217 98 P C 0.708 177.810 177.300 -0.329 0.000 1.151 98 P CA 0.983 63.828 63.100 -0.425 0.000 0.828 98 P CB 0.029 31.348 31.700 -0.636 0.000 0.788 99 F N 0.208 120.161 119.950 0.005 0.000 2.074 99 F HA -0.085 4.424 4.527 -0.031 0.000 0.293 99 F C 2.377 178.185 175.800 0.014 0.000 1.116 99 F CA 1.793 59.796 58.000 0.005 0.000 1.212 99 F CB -2.504 36.497 39.000 0.002 0.000 0.998 99 F HN -0.069 nan 8.300 nan 0.000 0.471 100 T N -2.279 112.400 114.554 0.208 0.000 3.081 100 T HA 0.143 4.475 4.350 -0.031 0.000 0.255 100 T C 1.246 176.000 174.700 0.091 0.000 1.113 100 T CA 0.325 62.510 62.100 0.141 0.000 1.082 100 T CB -0.446 68.509 68.868 0.145 0.000 0.939 100 T HN 0.323 nan 8.240 nan 0.000 0.506 101 L N -0.467 120.797 121.223 0.069 0.000 4.625 101 L HA -0.152 4.170 4.340 -0.031 0.000 0.428 101 L C -0.187 176.802 176.870 0.198 0.000 1.129 101 L CA 0.466 55.346 54.840 0.066 0.000 0.978 101 L CB -1.501 40.551 42.059 -0.011 0.000 2.043 101 L HN 0.419 nan 8.230 nan 0.000 0.847 102 E N 0.998 121.299 120.200 0.169 0.000 2.384 102 E HA 0.186 4.518 4.350 -0.031 0.000 0.266 102 E C -1.964 174.722 176.600 0.143 0.000 1.012 102 E CA -1.729 54.763 56.400 0.153 0.000 0.901 102 E CB 0.413 30.174 29.700 0.102 0.000 0.967 102 E HN 0.046 nan 8.360 nan 0.000 0.435 103 P HA -0.082 nan 4.420 nan 0.000 0.263 103 P C -0.421 176.838 177.300 -0.068 0.000 1.195 103 P CA 0.106 63.045 63.100 -0.267 0.000 0.762 103 P CB -0.060 31.493 31.700 -0.245 0.000 0.799 104 Y N 3.690 123.878 120.300 -0.186 0.000 2.632 104 Y HA -0.011 4.521 4.550 -0.031 0.000 0.329 104 Y C 1.536 177.383 175.900 -0.088 0.000 1.174 104 Y CA -0.159 57.885 58.100 -0.094 0.000 1.469 104 Y CB 0.277 38.690 38.460 -0.078 0.000 1.242 104 Y HN 0.438 nan 8.280 nan 0.000 0.540 105 S N 4.748 120.250 115.700 -0.330 0.000 2.547 105 S HA -0.048 4.403 4.470 -0.031 0.000 0.235 105 S C 1.225 175.503 174.600 -0.537 0.000 0.980 105 S CA 0.839 58.820 58.200 -0.364 0.000 0.941 105 S CB -0.168 62.913 63.200 -0.199 0.000 0.763 105 S HN 0.841 nan 8.310 nan 0.000 0.532 106 R N 0.690 120.577 120.500 -1.021 0.000 2.472 106 R HA 0.239 4.561 4.340 -0.031 0.000 0.279 106 R C -0.561 175.504 176.300 -0.392 0.000 0.953 106 R CA 0.037 55.740 56.100 -0.662 0.000 1.088 106 R CB 0.103 30.082 30.300 -0.536 0.000 1.197 106 R HN 0.337 nan 8.270 nan 0.000 0.536 107 D N 1.604 121.796 120.400 -0.346 0.000 2.336 107 D HA 0.088 4.710 4.640 -0.031 0.000 0.249 107 D C -1.731 174.461 176.300 -0.179 0.000 1.213 107 D CA -2.476 51.468 54.000 -0.093 0.000 0.870 107 D CB 1.650 42.472 40.800 0.036 0.000 1.076 107 D HN -0.162 nan 8.370 nan 0.000 0.483 108 P HA -0.144 nan 4.420 nan 0.000 0.217 108 P C 1.178 178.266 177.300 -0.353 0.000 1.148 108 P CA 1.153 64.113 63.100 -0.233 0.000 0.828 108 P CB 0.227 31.858 31.700 -0.116 0.000 0.783 109 R N -1.048 119.158 120.500 -0.490 0.000 2.092 109 R HA -0.062 4.260 4.340 -0.031 0.000 0.231 109 R C 1.949 178.239 176.300 -0.017 0.000 1.119 109 R CA 1.121 56.937 56.100 -0.473 0.000 0.970 109 R CB -0.763 29.177 30.300 -0.599 0.000 0.864 109 R HN 0.247 nan 8.270 nan 0.000 0.440 110 N N 1.071 119.777 118.700 0.010 0.000 2.120 110 N HA -0.126 4.595 4.740 -0.031 0.000 0.188 110 N C 1.876 177.300 175.510 -0.143 0.000 1.024 110 N CA 1.183 54.214 53.050 -0.031 0.000 0.852 110 N CB -0.191 38.229 38.487 -0.113 0.000 1.003 110 N HN 0.205 nan 8.380 nan 0.000 0.424 111 I N 1.107 121.532 120.570 -0.242 0.000 2.226 111 I HA -0.253 3.898 4.170 -0.031 0.000 0.245 111 I C 2.300 178.253 176.117 -0.274 0.000 1.100 111 I CA 1.113 62.187 61.300 -0.377 0.000 1.374 111 I CB -0.278 37.348 38.000 -0.623 0.000 1.057 111 I HN 0.066 nan 8.210 nan 0.000 0.413 112 A N 0.580 123.308 122.820 -0.154 0.000 1.902 112 A HA -0.248 4.054 4.320 -0.031 0.000 0.217 112 A C 2.429 180.004 177.584 -0.015 0.000 1.181 112 A CA 1.809 53.822 52.037 -0.040 0.000 0.623 112 A CB -0.635 18.428 19.000 0.104 0.000 0.818 112 A HN 0.347 nan 8.150 nan 0.000 0.443 113 R N -0.118 120.381 120.500 -0.001 0.000 2.073 113 R HA -0.130 4.191 4.340 -0.031 0.000 0.234 113 R C 2.135 178.404 176.300 -0.052 0.000 1.134 113 R CA 1.822 57.908 56.100 -0.024 0.000 0.952 113 R CB -0.246 30.011 30.300 -0.073 0.000 0.850 113 R HN 0.493 nan 8.270 nan 0.000 0.433 114 K N -0.201 120.148 120.400 -0.084 0.000 2.103 114 K HA -0.140 4.161 4.320 -0.031 0.000 0.207 114 K C 2.057 178.655 176.600 -0.004 0.000 1.048 114 K CA 1.381 57.628 56.287 -0.068 0.000 0.930 114 K CB -0.146 32.277 32.500 -0.128 0.000 0.716 114 K HN 0.254 nan 8.250 nan 0.000 0.444 115 A N 1.646 124.455 122.820 -0.019 0.000 1.902 115 A HA -0.214 4.088 4.320 -0.031 0.000 0.217 115 A C 1.921 179.581 177.584 0.128 0.000 1.181 115 A CA 1.515 53.592 52.037 0.067 0.000 0.623 115 A CB -0.371 18.651 19.000 0.038 0.000 0.818 115 A HN 0.303 nan 8.150 nan 0.000 0.443 116 E N -0.158 120.082 120.200 0.068 0.000 2.077 116 E HA -0.181 4.151 4.350 -0.031 0.000 0.193 116 E C 1.777 178.406 176.600 0.049 0.000 0.989 116 E CA 1.170 57.603 56.400 0.055 0.000 0.800 116 E CB -0.212 29.495 29.700 0.012 0.000 0.746 116 E HN 0.549 nan 8.360 nan 0.000 0.452 117 N N 0.361 119.086 118.700 0.042 0.000 2.188 117 N HA -0.178 4.543 4.740 -0.031 0.000 0.184 117 N C 1.632 177.185 175.510 0.072 0.000 1.018 117 N CA 0.878 53.950 53.050 0.037 0.000 0.858 117 N CB -0.519 37.979 38.487 0.018 0.000 0.989 117 N HN 0.243 nan 8.380 nan 0.000 0.426 118 Y N 1.673 121.970 120.300 -0.005 0.000 2.128 118 Y HA -0.176 4.356 4.550 -0.031 0.000 0.284 118 Y C 2.291 178.205 175.900 0.024 0.000 1.154 118 Y CA 1.098 59.203 58.100 0.008 0.000 1.149 118 Y CB -0.681 37.785 38.460 0.009 0.000 0.976 118 Y HN 0.004 nan 8.280 nan 0.000 0.505 119 L N 0.533 121.737 121.223 -0.032 0.000 1.997 119 L HA -0.276 4.046 4.340 -0.031 0.000 0.216 119 L C 2.302 179.093 176.870 -0.131 0.000 1.074 119 L CA 2.197 56.981 54.840 -0.093 0.000 0.763 119 L CB -0.973 41.117 42.059 0.052 0.000 0.890 119 L HN 0.392 nan 8.230 nan 0.000 0.434 120 I N -0.532 119.998 120.570 -0.066 0.000 2.163 120 I HA -0.342 3.810 4.170 -0.031 0.000 0.243 120 I C 2.618 178.686 176.117 -0.083 0.000 1.085 120 I CA 1.669 62.939 61.300 -0.050 0.000 1.347 120 I CB -0.533 37.455 38.000 -0.020 0.000 1.044 120 I HN 0.559 nan 8.210 nan 0.000 0.408 121 S N -0.196 115.436 115.700 -0.114 0.000 2.442 121 S HA -0.169 4.282 4.470 -0.031 0.000 0.236 121 S C 1.967 176.466 174.600 -0.169 0.000 1.007 121 S CA 1.436 59.569 58.200 -0.112 0.000 0.965 121 S CB -0.956 62.206 63.200 -0.065 0.000 0.773 121 S HN 0.612 nan 8.310 nan 0.000 0.504 122 T N -2.930 111.455 114.554 -0.282 0.000 3.088 122 T HA 0.386 4.718 4.350 -0.031 0.000 0.259 122 T C 1.815 176.443 174.700 -0.119 0.000 1.122 122 T CA 0.937 62.891 62.100 -0.243 0.000 1.095 122 T CB -0.746 67.914 68.868 -0.347 0.000 0.930 122 T HN 1.209 nan 8.240 nan 0.000 0.508 123 G N 1.334 110.080 108.800 -0.091 0.000 2.189 123 G HA2 -0.316 3.626 3.960 -0.031 0.000 0.267 123 G HA3 -0.316 3.626 3.960 -0.031 0.000 0.267 123 G C 0.833 175.716 174.900 -0.028 0.000 0.975 123 G CA 0.518 45.591 45.100 -0.045 0.000 0.644 123 G HN 0.594 nan 8.290 nan 0.000 0.537 124 I N 0.583 121.131 120.570 -0.036 0.000 2.226 124 I HA 0.257 4.408 4.170 -0.031 0.000 0.245 124 I C 1.637 177.764 176.117 0.018 0.000 1.100 124 I CA 1.685 62.984 61.300 -0.002 0.000 1.374 124 I CB -0.231 37.774 38.000 0.009 0.000 1.057 124 I HN 0.663 nan 8.210 nan 0.000 0.413 125 A N 0.194 123.025 122.820 0.019 0.000 2.564 125 A HA 0.418 4.719 4.320 -0.031 0.000 0.291 125 A C -0.871 176.735 177.584 0.037 0.000 1.102 125 A CA -0.174 51.890 52.037 0.045 0.000 0.660 125 A CB 0.668 19.714 19.000 0.077 0.000 1.283 125 A HN 0.200 nan 8.150 nan 0.000 0.430 126 D N -1.362 119.073 120.400 0.058 0.000 2.479 126 D HA 0.283 4.905 4.640 -0.031 0.000 0.216 126 D C 0.143 176.452 176.300 0.015 0.000 1.110 126 D CA 0.763 54.786 54.000 0.037 0.000 0.841 126 D CB 0.651 41.477 40.800 0.043 0.000 1.040 126 D HN 0.365 nan 8.370 nan 0.000 0.505 127 T N 0.101 114.662 114.554 0.011 0.000 2.952 127 T HA 0.732 5.063 4.350 -0.031 0.000 0.305 127 T C -1.137 173.471 174.700 -0.154 0.000 1.064 127 T CA -0.809 61.205 62.100 -0.144 0.000 1.008 127 T CB 1.940 70.612 68.868 -0.326 0.000 1.078 127 T HN 0.195 nan 8.240 nan 0.000 0.459 128 A N 2.680 125.405 122.820 -0.158 0.000 2.287 128 A HA 0.750 5.052 4.320 -0.031 0.000 0.317 128 A C -1.379 176.148 177.584 -0.095 0.000 1.220 128 A CA -0.627 51.399 52.037 -0.019 0.000 0.835 128 A CB 0.322 19.476 19.000 0.257 0.000 1.180 128 A HN 0.769 nan 8.150 nan 0.000 0.500 129 Y N 1.039 121.353 120.300 0.023 0.000 2.330 129 Y HA 0.582 5.113 4.550 -0.031 0.000 0.336 129 Y C -0.479 175.311 175.900 -0.183 0.000 1.036 129 Y CA -0.360 57.736 58.100 -0.007 0.000 1.125 129 Y CB 1.318 39.638 38.460 -0.233 0.000 1.194 129 Y HN 0.576 nan 8.280 nan 0.000 0.469 130 F N 1.207 121.212 119.950 0.091 0.000 2.493 130 F HA 0.671 5.180 4.527 -0.031 0.000 0.329 130 F C 0.460 176.259 175.800 -0.001 0.000 1.126 130 F CA -0.936 56.987 58.000 -0.129 0.000 0.937 130 F CB 2.167 40.823 39.000 -0.573 0.000 1.146 130 F HN 0.573 nan 8.300 nan 0.000 0.442 131 G N 1.673 110.546 108.800 0.122 0.000 2.470 131 G HA2 0.715 4.657 3.960 -0.031 0.000 0.320 131 G HA3 0.715 4.657 3.960 -0.031 0.000 0.320 131 G C -1.722 173.269 174.900 0.151 0.000 1.245 131 G CA -0.793 44.401 45.100 0.157 0.000 0.935 131 G HN 0.845 nan 8.290 nan 0.000 0.476 132 A N 2.369 125.225 122.820 0.060 0.000 2.371 132 A HA 0.806 5.108 4.320 -0.031 0.000 0.311 132 A C -0.441 177.091 177.584 -0.088 0.000 1.068 132 A CA -0.741 51.357 52.037 0.101 0.000 0.744 132 A CB 1.437 20.592 19.000 0.259 0.000 1.239 132 A HN 0.603 nan 8.150 nan 0.000 0.435 133 E N 1.354 121.576 120.200 0.035 0.000 2.149 133 E HA 0.513 4.845 4.350 -0.031 0.000 0.255 133 E C -0.603 176.004 176.600 0.011 0.000 0.888 133 E CA -0.468 55.914 56.400 -0.030 0.000 0.742 133 E CB 1.820 31.563 29.700 0.072 0.000 1.164 133 E HN 0.713 nan 8.360 nan 0.000 0.422 134 A N 3.901 126.756 122.820 0.058 0.000 2.287 134 A HA 0.357 4.658 4.320 -0.031 0.000 0.317 134 A C -0.204 177.628 177.584 0.414 0.000 1.220 134 A CA -0.670 51.535 52.037 0.280 0.000 0.835 134 A CB 0.659 19.936 19.000 0.461 0.000 1.180 134 A HN 0.561 nan 8.150 nan 0.000 0.500 135 E N 0.814 121.142 120.200 0.213 0.000 2.319 135 E HA 0.625 4.956 4.350 -0.031 0.000 0.268 135 E C -0.797 175.793 176.600 -0.018 0.000 1.050 135 E CA -0.102 56.300 56.400 0.004 0.000 0.878 135 E CB 1.243 30.862 29.700 -0.135 0.000 1.066 135 E HN 0.641 nan 8.360 nan 0.000 0.406 136 F N -1.208 118.513 119.950 -0.382 0.000 2.711 136 F HA 0.551 5.059 4.527 -0.032 0.000 0.313 136 F C -1.598 173.885 175.800 -0.529 0.000 1.141 136 F CA -1.254 56.363 58.000 -0.638 0.000 0.941 136 F CB 0.899 39.105 39.000 -1.324 0.000 1.349 136 F HN 0.271 nan 8.300 nan 0.000 0.464 137 Y N 1.488 121.659 120.300 -0.215 0.000 2.429 137 Y HA 0.688 5.220 4.550 -0.030 0.000 0.342 137 Y C -0.354 175.326 175.900 -0.366 0.000 1.004 137 Y CA -0.906 56.958 58.100 -0.392 0.000 1.075 137 Y CB 2.042 40.234 38.460 -0.447 0.000 1.214 137 Y HN 0.477 nan 8.280 nan 0.000 0.455 138 I N 4.643 124.977 120.570 -0.393 0.000 2.312 138 I HA 0.293 4.444 4.170 -0.031 0.000 0.290 138 I C -1.019 174.859 176.117 -0.399 0.000 1.008 138 I CA -0.244 60.876 61.300 -0.299 0.000 1.226 138 I CB 0.428 38.198 38.000 -0.384 0.000 1.371 138 I HN 0.363 nan 8.210 nan 0.000 0.468 139 F N 3.438 123.482 119.950 0.156 0.000 2.594 139 F HA 0.373 4.882 4.527 -0.029 0.000 0.335 139 F C 1.166 177.062 175.800 0.160 0.000 1.058 139 F CA -0.662 57.451 58.000 0.187 0.000 0.981 139 F CB 0.975 40.080 39.000 0.175 0.000 1.289 139 F HN 0.366 nan 8.300 nan 0.000 0.490 140 D N -0.578 120.056 120.400 0.389 0.000 2.338 140 D HA 0.077 4.699 4.640 -0.031 0.000 0.208 140 D C 0.081 176.475 176.300 0.156 0.000 0.997 140 D CA 0.859 54.986 54.000 0.212 0.000 0.880 140 D CB 0.408 41.307 40.800 0.165 0.000 0.980 140 D HN 0.369 nan 8.370 nan 0.000 0.509 141 S N -0.794 115.021 115.700 0.192 0.000 2.565 141 S HA 0.581 5.033 4.470 -0.031 0.000 0.269 141 S C -1.267 173.385 174.600 0.086 0.000 1.153 141 S CA -0.869 57.400 58.200 0.115 0.000 0.835 141 S CB 2.544 65.791 63.200 0.078 0.000 1.122 141 S HN -0.085 nan 8.310 nan 0.000 0.462 142 V N 1.481 121.445 119.914 0.084 0.000 2.851 142 V HA 0.911 5.013 4.120 -0.031 0.000 0.307 142 V C -1.197 174.945 176.094 0.080 0.000 1.129 142 V CA 0.450 62.803 62.300 0.088 0.000 0.932 142 V CB 1.762 33.675 31.823 0.150 0.000 1.024 142 V HN 1.818 nan 8.190 nan 0.000 0.426 143 S N 5.651 121.408 115.700 0.095 0.000 2.570 143 S HA 0.997 5.448 4.470 -0.031 0.000 0.270 143 S C -1.056 173.428 174.600 -0.193 0.000 1.149 143 S CA -0.587 57.562 58.200 -0.086 0.000 0.837 143 S CB 1.982 65.233 63.200 0.084 0.000 1.124 143 S HN 2.010 nan 8.310 nan 0.000 0.465 144 F N -1.365 118.261 119.950 -0.539 0.000 2.799 144 F HA 0.835 5.346 4.527 -0.028 0.000 0.316 144 F C -1.793 173.599 175.800 -0.680 0.000 1.155 144 F CA -0.796 56.607 58.000 -0.995 0.000 0.916 144 F CB 0.528 39.257 39.000 -0.452 0.000 1.294 144 F HN 0.858 nan 8.300 nan 0.000 0.447 145 D N -0.280 119.886 120.400 -0.391 0.000 2.725 145 D HA 0.587 5.209 4.640 -0.031 0.000 0.292 145 D C -1.735 174.573 176.300 0.014 0.000 1.288 145 D CA -0.547 53.426 54.000 -0.045 0.000 0.784 145 D CB 1.446 42.259 40.800 0.022 0.000 1.308 145 D HN 0.845 nan 8.370 nan 0.000 0.429 146 S N -0.474 115.255 115.700 0.048 0.000 2.737 146 S HA 0.629 5.080 4.470 -0.031 0.000 0.269 146 S C -1.163 173.463 174.600 0.043 0.000 1.150 146 S CA -0.688 57.536 58.200 0.040 0.000 1.077 146 S CB 0.344 63.559 63.200 0.024 0.000 1.075 146 S HN 0.544 nan 8.310 nan 0.000 0.476 147 R N 1.758 122.286 120.500 0.047 0.000 2.960 147 R HA 0.763 5.084 4.340 -0.031 0.000 0.249 147 R C 1.377 177.700 176.300 0.038 0.000 1.192 147 R CA -0.407 55.718 56.100 0.041 0.000 1.035 147 R CB 0.663 30.989 30.300 0.043 0.000 1.234 147 R HN 0.583 nan 8.270 nan 0.000 0.493 148 A N 1.013 123.854 122.820 0.035 0.000 1.933 148 A HA -0.175 4.126 4.320 -0.031 0.000 0.218 148 A C 1.202 178.815 177.584 0.049 0.000 1.175 148 A CA 1.876 53.938 52.037 0.041 0.000 0.628 148 A CB -0.484 18.537 19.000 0.035 0.000 0.814 148 A HN 0.788 nan 8.150 nan 0.000 0.444 149 N N -0.989 117.730 118.700 0.032 0.000 2.203 149 N HA 0.335 5.057 4.740 -0.031 0.000 0.207 149 N C 0.364 175.854 175.510 -0.032 0.000 1.130 149 N CA 0.932 53.994 53.050 0.021 0.000 0.861 149 N CB 0.561 39.058 38.487 0.015 0.000 1.005 149 N HN 0.491 nan 8.380 nan 0.000 0.507 150 G N -1.213 107.572 108.800 -0.024 0.000 2.368 150 G HA2 0.427 4.369 3.960 -0.031 0.000 0.293 150 G HA3 0.427 4.369 3.960 -0.031 0.000 0.293 150 G C -2.120 172.786 174.900 0.011 0.000 1.467 150 G CA -0.456 44.607 45.100 -0.061 0.000 0.804 150 G HN 0.152 nan 8.290 nan 0.000 0.535 151 S N -1.184 114.533 115.700 0.028 0.000 2.537 151 S HA 0.862 5.314 4.470 -0.031 0.000 0.271 151 S C -1.480 173.228 174.600 0.180 0.000 1.148 151 S CA -0.427 57.824 58.200 0.085 0.000 0.868 151 S CB 1.103 64.321 63.200 0.029 0.000 1.115 151 S HN 1.893 nan 8.310 nan 0.000 0.461 152 F N 2.245 122.200 119.950 0.009 0.000 2.713 152 F HA 0.853 5.370 4.527 -0.015 0.000 0.311 152 F C -1.780 174.101 175.800 0.136 0.000 1.141 152 F CA -1.131 56.868 58.000 -0.001 0.000 0.939 152 F CB 0.812 39.773 39.000 -0.065 0.000 1.325 152 F HN 0.693 nan 8.300 nan 0.000 0.453 153 Y N 0.336 120.553 120.300 -0.139 0.000 2.588 153 Y HA 0.827 5.361 4.550 -0.028 0.000 0.343 153 Y C -1.731 174.203 175.900 0.057 0.000 1.065 153 Y CA -1.161 56.811 58.100 -0.214 0.000 1.038 153 Y CB 2.085 40.429 38.460 -0.194 0.000 1.297 153 Y HN 0.944 nan 8.280 nan 0.000 0.467 154 E N 2.077 122.299 120.200 0.036 0.000 2.343 154 E HA 0.544 4.875 4.350 -0.031 0.000 0.288 154 E C -2.095 174.478 176.600 -0.045 0.000 0.907 154 E CA -0.836 55.504 56.400 -0.099 0.000 0.792 154 E CB 2.000 31.725 29.700 0.043 0.000 1.275 154 E HN 1.021 nan 8.360 nan 0.000 0.402 155 V N 0.937 120.723 119.914 -0.213 0.000 2.667 155 V HA 0.876 4.977 4.120 -0.031 0.000 0.308 155 V C -0.546 175.388 176.094 -0.266 0.000 1.048 155 V CA -0.551 61.502 62.300 -0.413 0.000 0.928 155 V CB 1.871 33.063 31.823 -1.051 0.000 1.004 155 V HN 0.736 nan 8.190 nan 0.000 0.444 156 D N 1.091 121.479 120.400 -0.020 0.000 2.602 156 D HA 0.849 5.471 4.640 -0.031 0.000 0.236 156 D C -1.087 175.518 176.300 0.508 0.000 1.209 156 D CA 0.204 54.402 54.000 0.331 0.000 0.831 156 D CB 2.436 43.371 40.800 0.225 0.000 1.478 156 D HN 1.246 nan 8.370 nan 0.000 0.438 157 A N 1.968 125.091 122.820 0.506 0.000 2.517 157 A HA 0.422 4.724 4.320 -0.031 0.000 0.297 157 A C 0.827 178.473 177.584 0.103 0.000 1.050 157 A CA -0.559 51.682 52.037 0.341 0.000 0.694 157 A CB 0.594 19.854 19.000 0.433 0.000 1.277 157 A HN 0.542 nan 8.150 nan 0.000 0.400 158 I N 1.424 122.032 120.570 0.063 0.000 2.185 158 I HA -0.306 3.846 4.170 -0.031 0.000 0.246 158 I C 2.472 178.529 176.117 -0.101 0.000 1.088 158 I CA 2.425 63.712 61.300 -0.023 0.000 1.347 158 I CB 0.090 38.074 38.000 -0.027 0.000 1.041 158 I HN 0.781 nan 8.210 nan 0.000 0.415 159 S N 0.222 115.864 115.700 -0.096 0.000 2.575 159 S HA 0.160 4.611 4.470 -0.031 0.000 0.215 159 S C 1.172 175.632 174.600 -0.233 0.000 0.966 159 S CA -0.082 58.045 58.200 -0.121 0.000 0.911 159 S CB -0.719 62.427 63.200 -0.090 0.000 0.780 159 S HN 0.333 nan 8.310 nan 0.000 0.514 160 G N 2.005 110.495 108.800 -0.518 0.000 2.321 160 G HA2 0.120 4.062 3.960 -0.031 0.000 0.237 160 G HA3 0.120 4.062 3.960 -0.031 0.000 0.237 160 G C 0.878 175.052 174.900 -1.210 0.000 1.282 160 G CA -0.187 44.092 45.100 -1.368 0.000 0.886 160 G HN 0.681 nan 8.290 nan 0.000 0.528 161 W N 1.584 122.442 121.300 -0.738 0.000 2.468 161 W HA -0.051 4.593 4.660 -0.026 0.000 0.262 161 W C 1.147 177.567 176.519 -0.165 0.000 1.241 161 W CA 0.449 57.620 57.345 -0.288 0.000 1.232 161 W CB -0.728 28.693 29.460 -0.065 0.000 1.124 161 W HN 0.817 nan 8.180 nan 0.000 0.597 162 W N 1.424 122.498 121.300 -0.378 0.000 3.180 162 W HA 0.262 4.901 4.660 -0.035 0.000 0.254 162 W C 0.722 177.174 176.519 -0.110 0.000 1.318 162 W CA 0.049 57.211 57.345 -0.306 0.000 1.608 162 W CB -1.375 27.733 29.460 -0.587 0.000 1.124 162 W HN -0.294 nan 8.180 nan 0.000 0.694 163 N N 0.706 119.204 118.700 -0.337 0.000 2.234 163 N HA -0.029 4.693 4.740 -0.031 0.000 0.227 163 N C 1.533 176.994 175.510 -0.081 0.000 1.151 163 N CA 1.124 54.069 53.050 -0.175 0.000 0.865 163 N CB -0.003 38.315 38.487 -0.281 0.000 1.066 163 N HN 0.319 nan 8.380 nan 0.000 0.515 164 T N -3.438 111.094 114.554 -0.035 0.000 2.881 164 T HA -0.068 4.263 4.350 -0.031 0.000 0.270 164 T C 1.814 176.514 174.700 -0.001 0.000 1.068 164 T CA 1.294 63.386 62.100 -0.013 0.000 1.131 164 T CB -0.246 68.630 68.868 0.013 0.000 0.871 164 T HN 0.143 nan 8.240 nan 0.000 0.479 165 G N 0.844 109.652 108.800 0.012 0.000 2.939 165 G HA2 0.476 4.418 3.960 -0.031 0.000 0.210 165 G HA3 0.476 4.418 3.960 -0.031 0.000 0.210 165 G C 0.620 175.526 174.900 0.010 0.000 1.160 165 G CA -0.007 45.103 45.100 0.016 0.000 0.770 165 G HN 0.837 nan 8.290 nan 0.000 0.543 166 A N 0.568 123.390 122.820 0.004 0.000 2.548 166 A HA 0.542 4.844 4.320 -0.031 0.000 0.247 166 A C 1.790 179.374 177.584 0.000 0.000 1.067 166 A CA 0.613 52.652 52.037 0.003 0.000 0.757 166 A CB 0.448 19.446 19.000 -0.003 0.000 0.996 166 A HN 0.705 nan 8.150 nan 0.000 0.504 167 A N 2.807 125.628 122.820 0.001 0.000 1.898 167 A HA 0.251 4.553 4.320 -0.031 0.000 0.216 167 A C 1.397 178.980 177.584 -0.001 0.000 1.181 167 A CA 1.995 54.033 52.037 0.000 0.000 0.620 167 A CB -0.528 18.472 19.000 -0.000 0.000 0.819 167 A HN 1.635 nan 8.150 nan 0.000 0.442 168 T N -3.517 111.036 114.554 -0.002 0.000 2.883 168 T HA 0.543 4.875 4.350 -0.031 0.000 0.301 168 T C -0.770 173.927 174.700 -0.004 0.000 1.158 168 T CA -0.994 61.103 62.100 -0.003 0.000 1.007 168 T CB 1.645 70.511 68.868 -0.004 0.000 1.186 168 T HN 0.120 nan 8.240 nan 0.000 0.499 169 E N 0.343 120.540 120.200 -0.006 0.000 2.416 169 E HA 0.401 4.733 4.350 -0.031 0.000 0.254 169 E C 1.651 178.249 176.600 -0.002 0.000 1.241 169 E CA 0.122 56.518 56.400 -0.006 0.000 0.969 169 E CB 0.377 30.070 29.700 -0.011 0.000 0.999 169 E HN 0.861 nan 8.360 nan 0.000 0.481 170 A N 1.438 124.260 122.820 0.002 0.000 1.978 170 A HA -0.201 4.100 4.320 -0.031 0.000 0.220 170 A C 1.311 178.894 177.584 -0.002 0.000 1.170 170 A CA 2.072 54.111 52.037 0.004 0.000 0.636 170 A CB -0.459 18.549 19.000 0.013 0.000 0.810 170 A HN 0.640 nan 8.150 nan 0.000 0.448 171 D N -2.274 118.123 120.400 -0.005 0.000 2.340 171 D HA 0.231 4.853 4.640 -0.031 0.000 0.220 171 D C 1.167 177.462 176.300 -0.009 0.000 1.039 171 D CA 0.919 54.914 54.000 -0.009 0.000 0.866 171 D CB -0.282 40.511 40.800 -0.011 0.000 0.913 171 D HN 0.738 nan 8.370 nan 0.000 0.523 172 G N 1.211 110.007 108.800 -0.007 0.000 2.176 172 G HA2 -0.324 3.617 3.960 -0.031 0.000 0.253 172 G HA3 -0.324 3.617 3.960 -0.031 0.000 0.253 172 G C 0.453 175.349 174.900 -0.007 0.000 0.979 172 G CA 0.476 45.571 45.100 -0.007 0.000 0.641 172 G HN 0.732 nan 8.290 nan 0.000 0.530 173 S N 0.588 116.282 115.700 -0.009 0.000 2.614 173 S HA 0.681 5.133 4.470 -0.031 0.000 0.265 173 S C -1.994 172.602 174.600 -0.007 0.000 1.303 173 S CA -0.841 57.353 58.200 -0.009 0.000 1.000 173 S CB 1.885 65.078 63.200 -0.012 0.000 0.935 173 S HN 0.198 nan 8.310 nan 0.000 0.551 174 P HA 0.257 nan 4.420 nan 0.000 0.274 174 P C -0.649 176.650 177.300 -0.001 0.000 1.231 174 P CA -0.627 62.472 63.100 -0.002 0.000 0.790 174 P CB 0.306 32.006 31.700 0.001 0.000 0.951 175 N N 1.997 120.697 118.700 0.001 0.000 2.452 175 N HA 0.021 4.743 4.740 -0.031 0.000 0.266 175 N C 0.424 175.944 175.510 0.017 0.000 1.175 175 N CA 0.296 53.348 53.050 0.003 0.000 0.945 175 N CB 0.102 38.588 38.487 -0.001 0.000 1.063 175 N HN 0.252 nan 8.380 nan 0.000 0.472 176 R N 2.418 122.936 120.500 0.030 0.000 2.432 176 R HA 0.222 4.543 4.340 -0.031 0.000 0.260 176 R C 1.051 177.432 176.300 0.135 0.000 0.935 176 R CA 0.113 56.252 56.100 0.067 0.000 1.080 176 R CB 0.054 30.384 30.300 0.050 0.000 1.155 176 R HN 0.831 nan 8.270 nan 0.000 0.531 177 G N 0.971 109.823 108.800 0.087 0.000 2.562 177 G HA2 -0.382 3.560 3.960 -0.031 0.000 0.250 177 G HA3 -0.382 3.560 3.960 -0.031 0.000 0.250 177 G C -0.200 174.811 174.900 0.185 0.000 1.269 177 G CA 0.038 45.182 45.100 0.072 0.000 0.919 177 G HN 0.405 nan 8.290 nan 0.000 0.574 178 Y N -0.676 119.625 120.300 0.002 0.000 3.929 178 Y HA -0.234 4.297 4.550 -0.032 0.000 0.225 178 Y C 1.956 177.857 175.900 0.002 0.000 1.200 178 Y CA 1.712 59.820 58.100 0.013 0.000 1.791 178 Y CB -1.543 36.919 38.460 0.002 0.000 1.561 178 Y HN 0.598 nan 8.280 nan 0.000 0.657 179 K N -0.286 120.150 120.400 0.060 0.000 2.244 179 K HA 0.222 4.524 4.320 -0.031 0.000 0.200 179 K C 0.960 177.581 176.600 0.035 0.000 1.052 179 K CA 0.649 56.952 56.287 0.027 0.000 0.980 179 K CB 0.466 32.943 32.500 -0.038 0.000 0.838 179 K HN 0.151 nan 8.250 nan 0.000 0.481 180 V N 2.914 122.813 119.914 -0.024 0.000 2.599 180 V HA 0.018 4.119 4.120 -0.031 0.000 0.300 180 V C -0.290 175.671 176.094 -0.220 0.000 1.034 180 V CA -0.261 61.968 62.300 -0.118 0.000 1.115 180 V CB 0.181 31.859 31.823 -0.242 0.000 0.934 180 V HN 0.168 nan 8.190 nan 0.000 0.485 181 R N 5.751 126.123 120.500 -0.213 0.000 2.347 181 R HA 0.355 4.676 4.340 -0.031 0.000 0.304 181 R C -0.203 175.879 176.300 -0.363 0.000 1.072 181 R CA -0.363 55.602 56.100 -0.225 0.000 0.980 181 R CB 0.306 30.454 30.300 -0.252 0.000 0.986 181 R HN 0.831 nan 8.270 nan 0.000 0.448 182 H N 2.164 121.169 119.070 -0.108 0.000 2.483 182 H HA 0.206 4.744 4.556 -0.030 0.000 0.338 182 H C 0.134 175.362 175.328 -0.168 0.000 1.152 182 H CA -0.470 55.503 56.048 -0.124 0.000 1.264 182 H CB 1.208 30.908 29.762 -0.104 0.000 1.510 182 H HN 0.169 nan 8.280 nan 0.000 0.530 183 K N 0.512 120.898 120.400 -0.023 0.000 2.382 183 K HA 0.122 4.423 4.320 -0.031 0.000 0.275 183 K C 1.031 177.544 176.600 -0.144 0.000 1.009 183 K CA 0.676 56.901 56.287 -0.104 0.000 0.970 183 K CB 0.870 33.329 32.500 -0.070 0.000 0.934 183 K HN 1.026 nan 8.250 nan 0.000 0.479 184 G N 0.706 109.351 108.800 -0.258 0.000 2.213 184 G HA2 -0.188 3.753 3.960 -0.031 0.000 0.226 184 G HA3 -0.188 3.753 3.960 -0.031 0.000 0.226 184 G C 0.319 175.010 174.900 -0.350 0.000 0.992 184 G CA -0.197 44.750 45.100 -0.256 0.000 0.632 184 G HN 0.937 nan 8.290 nan 0.000 0.511 185 G N -1.265 107.252 108.800 -0.471 0.000 2.659 185 G HA2 0.578 4.519 3.960 -0.031 0.000 0.291 185 G HA3 0.578 4.519 3.960 -0.031 0.000 0.291 185 G C -0.162 174.424 174.900 -0.524 0.000 1.379 185 G CA -0.113 44.720 45.100 -0.445 0.000 1.254 185 G HN 0.274 nan 8.290 nan 0.000 0.590 186 Y N 1.093 121.098 120.300 -0.492 0.000 2.510 186 Y HA 0.254 4.785 4.550 -0.031 0.000 0.273 186 Y C 0.790 176.233 175.900 -0.761 0.000 1.119 186 Y CA 0.064 57.698 58.100 -0.777 0.000 1.286 186 Y CB 0.449 38.161 38.460 -1.248 0.000 1.061 186 Y HN 0.457 nan 8.280 nan 0.000 0.542 187 F N 1.244 121.265 119.950 0.118 0.000 2.627 187 F HA 0.393 4.902 4.527 -0.031 0.000 0.329 187 F C -2.334 173.494 175.800 0.047 0.000 1.378 187 F CA -3.103 54.941 58.000 0.073 0.000 1.134 187 F CB -0.679 38.351 39.000 0.049 0.000 1.229 187 F HN -0.159 nan 8.300 nan 0.000 0.537 188 P HA 0.198 nan 4.420 nan 0.000 0.272 188 P C 0.172 177.539 177.300 0.112 0.000 1.223 188 P CA -0.141 63.025 63.100 0.109 0.000 0.784 188 P CB 1.499 33.258 31.700 0.097 0.000 0.923 189 V N -0.963 119.001 119.914 0.082 0.000 3.319 189 V HA 0.521 4.622 4.120 -0.031 0.000 0.303 189 V C 0.542 176.662 176.094 0.043 0.000 1.094 189 V CA -0.860 61.475 62.300 0.059 0.000 1.106 189 V CB -0.604 31.241 31.823 0.038 0.000 1.099 189 V HN 0.774 nan 8.190 nan 0.000 0.476 190 A N 2.486 125.312 122.820 0.011 0.000 2.520 190 A HA 0.462 4.764 4.320 -0.031 0.000 0.235 190 A C -0.939 176.591 177.584 -0.089 0.000 1.065 190 A CA -0.305 51.708 52.037 -0.040 0.000 0.764 190 A CB -0.676 18.292 19.000 -0.053 0.000 1.002 190 A HN 0.944 nan 8.150 nan 0.000 0.502 191 P HA 0.058 nan 4.420 nan 0.000 0.249 191 P C 0.533 177.766 177.300 -0.112 0.000 1.229 191 P CA 0.415 63.342 63.100 -0.287 0.000 0.788 191 P CB 0.025 31.330 31.700 -0.658 0.000 1.072 192 N N 0.053 118.797 118.700 0.074 0.000 2.120 192 N HA -0.125 4.596 4.740 -0.031 0.000 0.188 192 N C 0.714 176.290 175.510 0.110 0.000 1.024 192 N CA 0.995 54.159 53.050 0.189 0.000 0.852 192 N CB -0.457 38.160 38.487 0.217 0.000 1.003 192 N HN 0.101 nan 8.380 nan 0.000 0.424 193 D N 0.682 121.129 120.400 0.079 0.000 2.336 193 D HA 0.056 4.677 4.640 -0.031 0.000 0.249 193 D C -0.158 176.149 176.300 0.012 0.000 1.213 193 D CA 0.256 54.308 54.000 0.087 0.000 0.870 193 D CB 0.605 41.461 40.800 0.093 0.000 1.076 193 D HN 0.187 nan 8.370 nan 0.000 0.483 194 Q N 2.740 122.514 119.800 -0.044 0.000 2.247 194 Q HA 0.054 4.376 4.340 -0.031 0.000 0.204 194 Q C -0.175 175.538 176.000 -0.477 0.000 0.872 194 Q CA 0.012 55.648 55.803 -0.278 0.000 0.951 194 Q CB 0.560 29.075 28.738 -0.372 0.000 1.099 194 Q HN 0.593 nan 8.270 nan 0.000 0.501 195 Y N -1.953 118.352 120.300 0.008 0.000 2.682 195 Y HA 0.107 4.638 4.550 -0.032 0.000 0.251 195 Y C 1.435 177.345 175.900 0.016 0.000 1.172 195 Y CA -0.303 57.804 58.100 0.011 0.000 1.186 195 Y CB 0.625 39.090 38.460 0.008 0.000 1.216 195 Y HN -0.108 nan 8.280 nan 0.000 0.540 196 V N 0.059 120.036 119.914 0.104 0.000 2.252 196 V HA -0.318 3.784 4.120 -0.031 0.000 0.249 196 V C 1.771 177.908 176.094 0.072 0.000 1.056 196 V CA 2.389 64.736 62.300 0.078 0.000 1.022 196 V CB -0.174 31.672 31.823 0.040 0.000 0.641 196 V HN 0.385 nan 8.190 nan 0.000 0.445 197 D N -0.416 120.015 120.400 0.052 0.000 2.144 197 D HA -0.112 4.509 4.640 -0.031 0.000 0.200 197 D C 1.963 178.303 176.300 0.068 0.000 0.978 197 D CA 1.022 55.049 54.000 0.046 0.000 0.833 197 D CB -0.242 40.573 40.800 0.024 0.000 0.961 197 D HN 0.336 nan 8.370 nan 0.000 0.470 198 L N 1.265 122.546 121.223 0.096 0.000 2.017 198 L HA -0.091 4.230 4.340 -0.031 0.000 0.208 198 L C 2.190 179.130 176.870 0.117 0.000 1.073 198 L CA 1.607 56.517 54.840 0.116 0.000 0.745 198 L CB -0.322 41.838 42.059 0.168 0.000 0.894 198 L HN -0.155 nan 8.230 nan 0.000 0.432 199 R N -0.348 120.233 120.500 0.135 0.000 2.091 199 R HA -0.175 4.147 4.340 -0.031 0.000 0.238 199 R C 1.911 178.270 176.300 0.099 0.000 1.136 199 R CA 1.643 57.819 56.100 0.126 0.000 0.959 199 R CB -0.581 29.789 30.300 0.115 0.000 0.856 199 R HN 0.458 nan 8.270 nan 0.000 0.437 200 D N 0.422 120.870 120.400 0.081 0.000 2.149 200 D HA -0.138 4.484 4.640 -0.031 0.000 0.198 200 D C 1.720 178.055 176.300 0.058 0.000 0.990 200 D CA 1.268 55.306 54.000 0.064 0.000 0.839 200 D CB -0.049 40.782 40.800 0.051 0.000 0.948 200 D HN 0.189 nan 8.370 nan 0.000 0.460 201 K N -0.183 120.253 120.400 0.061 0.000 2.057 201 K HA -0.054 4.247 4.320 -0.031 0.000 0.207 201 K C 2.249 178.882 176.600 0.056 0.000 1.049 201 K CA 0.911 57.232 56.287 0.056 0.000 0.931 201 K CB -0.082 32.457 32.500 0.065 0.000 0.714 201 K HN 0.144 nan 8.250 nan 0.000 0.440 202 M N 0.672 120.308 119.600 0.060 0.000 2.086 202 M HA -0.195 4.267 4.480 -0.031 0.000 0.261 202 M C 2.256 178.572 176.300 0.026 0.000 1.067 202 M CA 1.484 56.805 55.300 0.035 0.000 1.116 202 M CB -0.338 32.283 32.600 0.034 0.000 1.348 202 M HN 0.178 nan 8.290 nan 0.000 0.407 203 L N -0.177 121.078 121.223 0.053 0.000 1.989 203 L HA -0.253 4.069 4.340 -0.031 0.000 0.211 203 L C 2.437 179.328 176.870 0.034 0.000 1.071 203 L CA 1.775 56.647 54.840 0.053 0.000 0.749 203 L CB -0.567 41.533 42.059 0.069 0.000 0.890 203 L HN 0.354 nan 8.230 nan 0.000 0.431 204 T N -0.163 114.412 114.554 0.034 0.000 2.720 204 T HA -0.185 4.147 4.350 -0.031 0.000 0.268 204 T C 1.623 176.330 174.700 0.012 0.000 1.037 204 T CA 1.648 63.763 62.100 0.024 0.000 1.144 204 T CB -0.327 68.553 68.868 0.021 0.000 0.864 204 T HN 0.347 nan 8.240 nan 0.000 0.444 205 N N 1.097 119.799 118.700 0.004 0.000 2.166 205 N HA 0.041 4.763 4.740 -0.031 0.000 0.186 205 N C 1.862 177.377 175.510 0.008 0.000 1.019 205 N CA 0.743 53.781 53.050 -0.019 0.000 0.856 205 N CB -0.507 37.969 38.487 -0.018 0.000 0.993 205 N HN 0.361 nan 8.380 nan 0.000 0.426 206 L N 0.492 121.708 121.223 -0.012 0.000 2.027 206 L HA -0.076 4.245 4.340 -0.031 0.000 0.206 206 L C 2.135 179.100 176.870 0.159 0.000 1.074 206 L CA 0.876 55.698 54.840 -0.030 0.000 0.745 206 L CB -0.381 41.499 42.059 -0.298 0.000 0.898 206 L HN 0.079 nan 8.230 nan 0.000 0.433 207 I N 0.063 120.685 120.570 0.087 0.000 2.226 207 I HA -0.286 3.866 4.170 -0.031 0.000 0.245 207 I C 2.046 178.203 176.117 0.066 0.000 1.100 207 I CA 1.121 62.473 61.300 0.087 0.000 1.374 207 I CB -0.425 37.608 38.000 0.055 0.000 1.057 207 I HN 0.337 nan 8.210 nan 0.000 0.413 208 N N 0.102 118.827 118.700 0.040 0.000 2.381 208 N HA -0.105 4.617 4.740 -0.031 0.000 0.182 208 N C 1.529 177.048 175.510 0.016 0.000 1.025 208 N CA 0.910 53.967 53.050 0.011 0.000 0.888 208 N CB -0.150 38.326 38.487 -0.018 0.000 0.965 208 N HN 0.118 nan 8.380 nan 0.000 0.438 209 S N -0.931 114.813 115.700 0.073 0.000 2.614 209 S HA 0.317 4.768 4.470 -0.031 0.000 0.230 209 S C 1.122 175.732 174.600 0.018 0.000 0.952 209 S CA 0.298 58.546 58.200 0.080 0.000 0.949 209 S CB -0.087 63.232 63.200 0.199 0.000 0.786 209 S HN 0.559 nan 8.310 nan 0.000 0.478 210 G N 0.882 109.679 108.800 -0.003 0.000 2.157 210 G HA2 -0.245 3.696 3.960 -0.031 0.000 0.248 210 G HA3 -0.245 3.696 3.960 -0.031 0.000 0.248 210 G C 0.011 174.795 174.900 -0.193 0.000 0.979 210 G CA -0.445 44.586 45.100 -0.114 0.000 0.650 210 G HN 0.456 nan 8.290 nan 0.000 0.529 211 F N 0.417 120.292 119.950 -0.125 0.000 2.529 211 F HA 0.537 5.046 4.527 -0.030 0.000 0.365 211 F C 1.225 176.956 175.800 -0.115 0.000 1.102 211 F CA -0.139 57.760 58.000 -0.169 0.000 1.271 211 F CB 0.640 39.507 39.000 -0.222 0.000 1.120 211 F HN -0.023 nan 8.300 nan 0.000 0.579 212 I N 4.924 125.508 120.570 0.023 0.000 2.312 212 I HA 0.195 4.347 4.170 -0.031 0.000 0.290 212 I C -0.833 175.248 176.117 -0.061 0.000 1.008 212 I CA -0.205 61.079 61.300 -0.026 0.000 1.226 212 I CB 0.678 38.627 38.000 -0.086 0.000 1.371 212 I HN 0.229 nan 8.210 nan 0.000 0.468 213 L N 7.281 128.512 121.223 0.014 0.000 2.319 213 L HA 0.555 4.877 4.340 -0.031 0.000 0.281 213 L C -0.066 176.915 176.870 0.185 0.000 1.005 213 L CA -0.119 54.763 54.840 0.069 0.000 0.828 213 L CB 1.323 43.437 42.059 0.092 0.000 1.227 213 L HN 0.720 nan 8.230 nan 0.000 0.415 214 E N 1.735 122.191 120.200 0.426 0.000 2.417 214 E HA 0.330 4.662 4.350 -0.031 0.000 0.200 214 E C -0.630 176.002 176.600 0.054 0.000 0.791 214 E CA -1.016 55.498 56.400 0.191 0.000 0.911 214 E CB 1.588 31.361 29.700 0.122 0.000 1.936 214 E HN 0.273 nan 8.360 nan 0.000 0.395 215 K N 0.542 120.913 120.400 -0.049 0.000 2.491 215 K HA -0.021 4.280 4.320 -0.031 0.000 0.279 215 K C 0.393 176.800 176.600 -0.322 0.000 1.026 215 K CA 1.459 57.673 56.287 -0.123 0.000 1.070 215 K CB -0.060 32.389 32.500 -0.086 0.000 0.887 215 K HN 0.749 nan 8.250 nan 0.000 0.481 216 G N 3.218 111.867 108.800 -0.253 0.000 2.176 216 G HA2 -0.246 3.695 3.960 -0.031 0.000 0.253 216 G HA3 -0.246 3.695 3.960 -0.031 0.000 0.253 216 G C -0.425 174.178 174.900 -0.496 0.000 0.979 216 G CA 0.199 45.107 45.100 -0.319 0.000 0.641 216 G HN 0.824 nan 8.290 nan 0.000 0.530 217 H N 0.842 119.804 119.070 -0.180 0.000 2.458 217 H HA 0.735 5.272 4.556 -0.031 0.000 0.330 217 H C 0.539 175.746 175.328 -0.202 0.000 1.111 217 H CA -0.220 55.657 56.048 -0.286 0.000 1.245 217 H CB 0.939 30.635 29.762 -0.110 0.000 1.456 217 H HN 0.648 nan 8.280 nan 0.000 0.488 218 H N 0.524 119.670 119.070 0.125 0.000 3.017 218 H HA 0.322 4.859 4.556 -0.031 0.000 0.346 218 H C -1.152 174.206 175.328 0.049 0.000 1.286 218 H CA -1.075 55.006 56.048 0.055 0.000 1.120 218 H CB 2.005 31.760 29.762 -0.010 0.000 1.860 218 H HN 0.573 nan 8.280 nan 0.000 0.542 219 E N 2.055 122.381 120.200 0.210 0.000 2.134 219 E HA 0.436 4.767 4.350 -0.031 0.000 0.278 219 E C -1.243 175.381 176.600 0.039 0.000 0.959 219 E CA -0.737 55.743 56.400 0.133 0.000 0.783 219 E CB 1.496 31.259 29.700 0.105 0.000 1.095 219 E HN 0.414 nan 8.360 nan 0.000 0.399 220 V N 2.351 122.260 119.914 -0.010 0.000 2.735 220 V HA 0.784 4.886 4.120 -0.031 0.000 0.310 220 V C 0.270 176.307 176.094 -0.095 0.000 1.061 220 V CA -0.820 61.390 62.300 -0.151 0.000 0.913 220 V CB 1.928 33.554 31.823 -0.327 0.000 1.005 220 V HN 0.743 nan 8.190 nan 0.000 0.428 221 G N 0.658 109.447 108.800 -0.018 0.000 2.638 221 G HA2 0.613 4.554 3.960 -0.031 0.000 0.302 221 G HA3 0.613 4.554 3.960 -0.031 0.000 0.302 221 G C -1.225 173.803 174.900 0.213 0.000 1.365 221 G CA -0.575 44.542 45.100 0.028 0.000 0.987 221 G HN 0.789 nan 8.290 nan 0.000 0.495 222 S N 0.867 116.626 115.700 0.098 0.000 2.750 222 S HA 0.623 5.074 4.470 -0.031 0.000 0.276 222 S C 0.858 175.484 174.600 0.043 0.000 1.165 222 S CA 0.923 59.190 58.200 0.113 0.000 1.047 222 S CB 0.247 63.490 63.200 0.071 0.000 1.056 222 S HN 2.484 nan 8.310 nan 0.000 0.481 223 G N 4.359 113.231 108.800 0.120 0.000 2.611 223 G HA2 -0.284 3.658 3.960 -0.031 0.000 0.301 223 G HA3 -0.284 3.658 3.960 -0.031 0.000 0.301 223 G C 0.960 175.936 174.900 0.127 0.000 1.233 223 G CA 0.379 45.590 45.100 0.184 0.000 0.993 223 G HN 1.671 nan 8.290 nan 0.000 0.553 224 G N 0.267 109.106 108.800 0.065 0.000 2.920 224 G HA2 0.357 4.299 3.960 -0.031 0.000 0.208 224 G HA3 0.357 4.299 3.960 -0.031 0.000 0.208 224 G C 0.743 175.304 174.900 -0.566 0.000 1.159 224 G CA 1.275 46.174 45.100 -0.335 0.000 0.784 224 G HN 0.789 nan 8.290 nan 0.000 0.535 225 Q N 0.076 119.522 119.800 -0.590 0.000 2.230 225 Q HA 0.647 4.968 4.340 -0.031 0.000 0.248 225 Q C -0.610 174.969 176.000 -0.702 0.000 0.915 225 Q CA -0.447 54.780 55.803 -0.961 0.000 0.900 225 Q CB 1.449 29.565 28.738 -1.037 0.000 1.229 225 Q HN 0.179 nan 8.270 nan 0.000 0.439 226 A N 3.046 125.281 122.820 -0.976 0.000 2.609 226 A HA 0.666 4.967 4.320 -0.031 0.000 0.291 226 A C -1.703 175.341 177.584 -0.899 0.000 1.096 226 A CA -0.599 50.922 52.037 -0.859 0.000 0.684 226 A CB 2.141 20.648 19.000 -0.822 0.000 1.282 226 A HN 0.759 nan 8.150 nan 0.000 0.412 227 E N 0.433 120.424 120.200 -0.348 0.000 2.335 227 E HA 0.586 4.917 4.350 -0.031 0.000 0.280 227 E C -2.078 174.633 176.600 0.185 0.000 0.918 227 E CA -0.428 55.969 56.400 -0.004 0.000 0.765 227 E CB 1.600 31.294 29.700 -0.010 0.000 1.218 227 E HN 0.562 nan 8.360 nan 0.000 0.425 228 I N 4.532 125.339 120.570 0.396 0.000 2.439 228 I HA 0.279 4.431 4.170 -0.031 0.000 0.285 228 I C -0.252 175.993 176.117 0.213 0.000 1.021 228 I CA -0.951 60.542 61.300 0.323 0.000 1.091 228 I CB 1.292 39.517 38.000 0.375 0.000 1.242 228 I HN 0.424 nan 8.210 nan 0.000 0.439 229 N N 6.431 125.154 118.700 0.039 0.000 2.482 229 N HA 0.549 5.271 4.740 -0.031 0.000 0.279 229 N C -1.136 174.301 175.510 -0.121 0.000 1.182 229 N CA -0.292 52.647 53.050 -0.185 0.000 0.969 229 N CB 1.540 39.912 38.487 -0.193 0.000 1.201 229 N HN 0.521 nan 8.380 nan 0.000 0.523 230 Y N -3.657 116.511 120.300 -0.220 0.000 2.689 230 Y HA 0.354 4.886 4.550 -0.031 0.000 0.333 230 Y C -0.292 175.261 175.900 -0.578 0.000 1.208 230 Y CA -1.374 56.419 58.100 -0.511 0.000 1.055 230 Y CB 0.499 38.906 38.460 -0.088 0.000 1.304 230 Y HN 0.613 nan 8.280 nan 0.000 0.455 231 Q N 2.139 121.673 119.800 -0.445 0.000 2.330 231 Q HA 0.244 4.566 4.340 -0.031 0.000 0.279 231 Q C -0.386 175.565 176.000 -0.082 0.000 1.024 231 Q CA -0.476 55.171 55.803 -0.261 0.000 0.900 231 Q CB 0.349 28.903 28.738 -0.307 0.000 1.221 231 Q HN 0.584 nan 8.270 nan 0.000 0.396 232 F N 2.209 122.180 119.950 0.036 0.000 2.579 232 F HA 0.338 4.847 4.527 -0.031 0.000 0.311 232 F C 0.073 175.941 175.800 0.114 0.000 1.272 232 F CA -0.545 57.494 58.000 0.065 0.000 1.335 232 F CB 0.253 39.255 39.000 0.003 0.000 1.191 232 F HN 0.550 nan 8.300 nan 0.000 0.575 233 N N -1.556 117.428 118.700 0.472 0.000 2.934 233 N HA 0.260 4.982 4.740 -0.031 0.000 0.253 233 N C -1.621 174.223 175.510 0.557 0.000 1.466 233 N CA -0.221 53.072 53.050 0.406 0.000 0.858 233 N CB 1.992 40.633 38.487 0.257 0.000 1.459 233 N HN 0.893 nan 8.380 nan 0.000 0.532 234 S N 0.191 116.129 115.700 0.397 0.000 2.579 234 S HA 0.142 4.593 4.470 -0.031 0.000 0.275 234 S C 1.856 176.571 174.600 0.192 0.000 1.345 234 S CA -0.489 57.804 58.200 0.154 0.000 1.031 234 S CB 0.570 63.766 63.200 -0.007 0.000 0.892 234 S HN 0.616 nan 8.310 nan 0.000 0.529 235 L N 1.374 122.704 121.223 0.178 0.000 1.965 235 L HA -0.215 4.106 4.340 -0.031 0.000 0.226 235 L C 2.485 179.442 176.870 0.145 0.000 1.083 235 L CA 2.265 57.199 54.840 0.156 0.000 0.790 235 L CB -0.572 41.539 42.059 0.087 0.000 0.898 235 L HN 0.831 nan 8.230 nan 0.000 0.439 236 L N -0.467 120.792 121.223 0.061 0.000 1.990 236 L HA -0.313 4.009 4.340 -0.031 0.000 0.213 236 L C 2.318 179.285 176.870 0.162 0.000 1.072 236 L CA 2.284 57.174 54.840 0.083 0.000 0.755 236 L CB -0.876 41.153 42.059 -0.050 0.000 0.889 236 L HN 0.390 nan 8.230 nan 0.000 0.432 237 H N -1.132 118.042 119.070 0.174 0.000 2.495 237 H HA 0.068 4.606 4.556 -0.031 0.000 0.287 237 H C 2.156 177.570 175.328 0.142 0.000 1.033 237 H CA 0.519 56.645 56.048 0.129 0.000 1.307 237 H CB -0.025 29.787 29.762 0.083 0.000 1.401 237 H HN 0.560 nan 8.280 nan 0.000 0.555 238 A N 1.215 124.229 122.820 0.323 0.000 1.902 238 A HA -0.144 4.158 4.320 -0.031 0.000 0.217 238 A C 2.516 180.349 177.584 0.415 0.000 1.181 238 A CA 1.449 53.714 52.037 0.379 0.000 0.623 238 A CB -0.842 18.395 19.000 0.394 0.000 0.818 238 A HN 0.463 nan 8.150 nan 0.000 0.443 239 A N -0.213 122.780 122.820 0.288 0.000 1.930 239 A HA -0.138 4.164 4.320 -0.031 0.000 0.217 239 A C 1.781 179.178 177.584 -0.313 0.000 1.175 239 A CA 1.635 53.542 52.037 -0.217 0.000 0.627 239 A CB -0.523 18.058 19.000 -0.698 0.000 0.815 239 A HN 0.470 nan 8.150 nan 0.000 0.443 240 D N 0.448 120.841 120.400 -0.012 0.000 2.123 240 D HA -0.158 4.464 4.640 -0.031 0.000 0.196 240 D C 1.230 177.559 176.300 0.048 0.000 0.992 240 D CA 1.553 55.608 54.000 0.092 0.000 0.833 240 D CB -0.365 40.548 40.800 0.188 0.000 0.954 240 D HN 0.363 nan 8.370 nan 0.000 0.455 241 D N 0.076 120.522 120.400 0.077 0.000 2.123 241 D HA -0.145 4.477 4.640 -0.031 0.000 0.196 241 D C 1.982 178.457 176.300 0.291 0.000 0.992 241 D CA 0.612 54.659 54.000 0.078 0.000 0.833 241 D CB -0.246 40.603 40.800 0.082 0.000 0.954 241 D HN 0.138 nan 8.370 nan 0.000 0.455 242 M N 0.711 120.466 119.600 0.258 0.000 2.117 242 M HA -0.131 4.330 4.480 -0.031 0.000 0.262 242 M C 1.744 178.134 176.300 0.150 0.000 1.065 242 M CA 1.444 56.898 55.300 0.258 0.000 1.114 242 M CB -0.331 32.347 32.600 0.129 0.000 1.361 242 M HN -0.183 nan 8.290 nan 0.000 0.408 243 Q N -0.260 119.552 119.800 0.018 0.000 2.124 243 Q HA -0.138 4.183 4.340 -0.031 0.000 0.202 243 Q C 2.187 178.242 176.000 0.092 0.000 0.977 243 Q CA 1.531 57.333 55.803 -0.001 0.000 0.850 243 Q CB -0.941 27.787 28.738 -0.018 0.000 0.901 243 Q HN 0.539 nan 8.270 nan 0.000 0.429 244 L N -0.251 121.076 121.223 0.172 0.000 2.109 244 L HA -0.123 4.199 4.340 -0.031 0.000 0.207 244 L C 2.236 179.318 176.870 0.352 0.000 1.086 244 L CA 1.434 56.433 54.840 0.264 0.000 0.760 244 L CB -0.825 41.377 42.059 0.238 0.000 0.910 244 L HN 0.129 nan 8.230 nan 0.000 0.437 245 Y N 0.818 121.246 120.300 0.214 0.000 2.053 245 Y HA -0.331 4.201 4.550 -0.030 0.000 0.277 245 Y C 2.459 178.332 175.900 -0.046 0.000 1.159 245 Y CA 2.430 60.506 58.100 -0.039 0.000 1.125 245 Y CB -0.278 38.202 38.460 0.033 0.000 0.969 245 Y HN 0.167 nan 8.280 nan 0.000 0.492 246 K N -1.121 119.215 120.400 -0.107 0.000 2.063 246 K HA -0.271 4.031 4.320 -0.031 0.000 0.208 246 K C 2.046 178.528 176.600 -0.197 0.000 1.048 246 K CA 1.888 57.932 56.287 -0.406 0.000 0.928 246 K CB -0.724 31.430 32.500 -0.577 0.000 0.713 246 K HN 0.454 nan 8.250 nan 0.000 0.442 247 Y N 1.537 121.738 120.300 -0.165 0.000 2.128 247 Y HA -0.216 4.315 4.550 -0.030 0.000 0.284 247 Y C 1.835 177.674 175.900 -0.102 0.000 1.154 247 Y CA 1.441 59.466 58.100 -0.124 0.000 1.149 247 Y CB -0.135 38.293 38.460 -0.055 0.000 0.976 247 Y HN -0.038 nan 8.280 nan 0.000 0.505 248 I N -0.647 119.901 120.570 -0.037 0.000 2.353 248 I HA -0.282 3.869 4.170 -0.031 0.000 0.248 248 I C 2.021 178.034 176.117 -0.174 0.000 1.119 248 I CA 0.574 61.885 61.300 0.020 0.000 1.417 248 I CB -0.286 37.780 38.000 0.109 0.000 1.078 248 I HN 0.232 nan 8.210 nan 0.000 0.421 249 I N 1.005 121.360 120.570 -0.358 0.000 2.202 249 I HA -0.254 3.898 4.170 -0.031 0.000 0.242 249 I C 2.405 178.298 176.117 -0.373 0.000 1.091 249 I CA 1.690 62.699 61.300 -0.484 0.000 1.368 249 I CB -1.151 36.310 38.000 -0.898 0.000 1.058 249 I HN 0.228 nan 8.210 nan 0.000 0.410 250 K N 0.591 120.808 120.400 -0.304 0.000 2.057 250 K HA -0.131 4.170 4.320 -0.031 0.000 0.207 250 K C 1.819 178.241 176.600 -0.297 0.000 1.049 250 K CA 1.243 57.400 56.287 -0.217 0.000 0.931 250 K CB -0.100 32.296 32.500 -0.174 0.000 0.714 250 K HN 0.367 nan 8.250 nan 0.000 0.440 251 N N -0.072 118.252 118.700 -0.628 0.000 2.376 251 N HA -0.048 4.674 4.740 -0.031 0.000 0.177 251 N C 1.546 176.616 175.510 -0.735 0.000 1.024 251 N CA 1.032 53.509 53.050 -0.956 0.000 0.893 251 N CB 0.087 37.409 38.487 -1.942 0.000 0.980 251 N HN 0.153 nan 8.380 nan 0.000 0.439 252 T N 1.391 115.713 114.554 -0.387 0.000 2.746 252 T HA -0.072 4.260 4.350 -0.031 0.000 0.267 252 T C 2.115 176.814 174.700 -0.001 0.000 1.039 252 T CA 1.301 63.410 62.100 0.016 0.000 1.142 252 T CB -0.233 68.693 68.868 0.095 0.000 0.866 252 T HN 0.278 nan 8.240 nan 0.000 0.444 253 A N 1.318 124.116 122.820 -0.036 0.000 1.883 253 A HA -0.138 4.164 4.320 -0.031 0.000 0.217 253 A C 2.175 179.790 177.584 0.053 0.000 1.186 253 A CA 1.363 53.415 52.037 0.024 0.000 0.624 253 A CB -1.131 17.886 19.000 0.028 0.000 0.822 253 A HN 0.714 nan 8.150 nan 0.000 0.444 254 W N 0.554 121.768 121.300 -0.142 0.000 2.355 254 W HA -0.178 4.464 4.660 -0.030 0.000 0.309 254 W C 2.125 178.596 176.519 -0.081 0.000 1.206 254 W CA 1.979 59.254 57.345 -0.117 0.000 1.284 254 W CB -0.337 29.010 29.460 -0.188 0.000 1.145 254 W HN 0.492 nan 8.180 nan 0.000 0.502 255 Q N -0.536 119.327 119.800 0.104 0.000 2.291 255 Q HA -0.131 4.190 4.340 -0.031 0.000 0.206 255 Q C 0.898 176.909 176.000 0.017 0.000 0.976 255 Q CA 0.853 56.702 55.803 0.077 0.000 0.875 255 Q CB -0.231 28.593 28.738 0.143 0.000 0.927 255 Q HN 0.305 nan 8.270 nan 0.000 0.450 256 N N -0.703 117.997 118.700 -0.000 0.000 2.321 256 N HA 0.089 4.810 4.740 -0.031 0.000 0.242 256 N C 0.223 175.705 175.510 -0.047 0.000 1.141 256 N CA 0.583 53.629 53.050 -0.005 0.000 0.864 256 N CB 1.438 39.944 38.487 0.032 0.000 1.100 256 N HN 0.265 nan 8.380 nan 0.000 0.510 257 G N 1.134 109.854 108.800 -0.132 0.000 2.160 257 G HA2 -0.257 3.684 3.960 -0.031 0.000 0.251 257 G HA3 -0.257 3.684 3.960 -0.031 0.000 0.251 257 G C 0.210 175.019 174.900 -0.151 0.000 1.008 257 G CA 0.437 45.430 45.100 -0.179 0.000 0.724 257 G HN 0.216 nan 8.290 nan 0.000 0.514 258 K N -0.923 119.406 120.400 -0.119 0.000 2.312 258 K HA 0.840 5.141 4.320 -0.031 0.000 0.236 258 K C -0.505 176.087 176.600 -0.012 0.000 1.079 258 K CA -0.207 56.069 56.287 -0.018 0.000 0.900 258 K CB 1.673 34.219 32.500 0.077 0.000 1.297 258 K HN 0.296 nan 8.250 nan 0.000 0.498 259 T N -0.112 114.516 114.554 0.123 0.000 3.109 259 T HA 0.373 4.704 4.350 -0.031 0.000 0.311 259 T C -1.443 173.413 174.700 0.259 0.000 1.011 259 T CA -0.547 61.699 62.100 0.244 0.000 1.026 259 T CB 0.919 69.951 68.868 0.273 0.000 1.047 259 T HN 0.149 nan 8.240 nan 0.000 0.448 260 V N 4.172 124.217 119.914 0.219 0.000 2.532 260 V HA 0.779 4.880 4.120 -0.031 0.000 0.295 260 V C 0.570 176.789 176.094 0.210 0.000 1.041 260 V CA -0.475 61.914 62.300 0.148 0.000 0.926 260 V CB 1.908 33.719 31.823 -0.020 0.000 0.992 260 V HN 0.993 nan 8.190 nan 0.000 0.457 261 T N 3.257 117.943 114.554 0.220 0.000 2.876 261 T HA 0.534 4.865 4.350 -0.031 0.000 0.289 261 T C -0.228 174.563 174.700 0.152 0.000 1.014 261 T CA -0.263 61.986 62.100 0.247 0.000 0.986 261 T CB 0.786 69.831 68.868 0.295 0.000 1.021 261 T HN 0.381 nan 8.240 nan 0.000 0.458 262 F N 3.572 123.632 119.950 0.184 0.000 2.641 262 F HA 0.347 4.856 4.527 -0.031 0.000 0.302 262 F C 1.307 177.203 175.800 0.160 0.000 1.098 262 F CA -0.681 57.435 58.000 0.194 0.000 1.318 262 F CB 0.215 39.304 39.000 0.148 0.000 1.035 262 F HN 0.527 nan 8.300 nan 0.000 0.551 263 M N 0.037 119.791 119.600 0.257 0.000 2.252 263 M HA 0.184 4.646 4.480 -0.031 0.000 0.333 263 M C -1.979 174.409 176.300 0.146 0.000 1.111 263 M CA -1.203 54.191 55.300 0.158 0.000 1.140 263 M CB 0.272 32.915 32.600 0.071 0.000 1.538 263 M HN -0.223 nan 8.290 nan 0.000 0.448 264 P HA -0.068 nan 4.420 nan 0.000 0.217 264 P C -0.236 177.105 177.300 0.067 0.000 1.150 264 P CA 1.645 64.789 63.100 0.074 0.000 0.832 264 P CB 0.144 31.852 31.700 0.013 0.000 0.787 265 K N -1.156 119.263 120.400 0.032 0.000 2.950 265 K HA 0.210 4.512 4.320 -0.031 0.000 0.199 265 K C -2.253 174.322 176.600 -0.042 0.000 1.144 265 K CA -1.486 54.809 56.287 0.012 0.000 0.983 265 K CB 0.465 32.967 32.500 0.004 0.000 1.187 265 K HN -0.110 nan 8.250 nan 0.000 0.595 266 P HA 0.002 nan 4.420 nan 0.000 0.227 266 P C -0.311 176.918 177.300 -0.119 0.000 1.161 266 P CA 0.367 63.395 63.100 -0.121 0.000 0.788 266 P CB 0.674 32.357 31.700 -0.029 0.000 0.822 267 L N -0.011 121.154 121.223 -0.097 0.000 2.333 267 L HA 0.411 4.732 4.340 -0.031 0.000 0.280 267 L C -0.169 176.765 176.870 0.107 0.000 1.004 267 L CA -1.365 53.459 54.840 -0.027 0.000 0.820 267 L CB 1.557 43.589 42.059 -0.046 0.000 1.247 267 L HN -0.173 nan 8.230 nan 0.000 0.416 268 F N 3.003 122.955 119.950 0.004 0.000 2.438 268 F HA 0.520 5.027 4.527 -0.032 0.000 0.356 268 F C 1.078 176.942 175.800 0.106 0.000 1.099 268 F CA -0.004 58.016 58.000 0.032 0.000 1.185 268 F CB 0.953 39.970 39.000 0.028 0.000 1.115 268 F HN 0.690 nan 8.300 nan 0.000 0.526 269 G N 3.680 112.137 108.800 -0.571 0.000 2.160 269 G HA2 -0.205 3.737 3.960 -0.031 0.000 0.244 269 G HA3 -0.205 3.737 3.960 -0.031 0.000 0.244 269 G C -0.610 174.246 174.900 -0.073 0.000 1.022 269 G CA 0.196 45.014 45.100 -0.470 0.000 0.741 269 G HN 0.881 nan 8.290 nan 0.000 0.508 270 D N -1.036 119.379 120.400 0.026 0.000 2.583 270 D HA 0.379 5.000 4.640 -0.031 0.000 0.248 270 D C -0.030 176.335 176.300 0.109 0.000 1.209 270 D CA -0.751 53.334 54.000 0.142 0.000 0.848 270 D CB 1.078 42.098 40.800 0.368 0.000 1.431 270 D HN 0.016 nan 8.370 nan 0.000 0.436 271 N N -0.163 118.618 118.700 0.134 0.000 2.356 271 N HA 0.223 4.945 4.740 -0.031 0.000 0.252 271 N C 0.216 175.831 175.510 0.175 0.000 1.241 271 N CA 0.624 53.731 53.050 0.095 0.000 0.861 271 N CB 0.638 39.149 38.487 0.040 0.000 1.075 271 N HN 0.395 nan 8.380 nan 0.000 0.461 272 G N 1.171 110.024 108.800 0.090 0.000 2.616 272 G HA2 0.299 4.241 3.960 -0.031 0.000 0.268 272 G HA3 0.299 4.241 3.960 -0.031 0.000 0.268 272 G C -0.829 174.142 174.900 0.118 0.000 1.213 272 G CA -0.483 44.685 45.100 0.114 0.000 0.926 272 G HN 0.539 nan 8.290 nan 0.000 0.523 273 S N -0.634 115.140 115.700 0.124 0.000 2.474 273 S HA 0.632 5.084 4.470 -0.031 0.000 0.321 273 S C 0.511 175.143 174.600 0.052 0.000 1.080 273 S CA -0.343 57.904 58.200 0.077 0.000 1.106 273 S CB 1.278 64.557 63.200 0.131 0.000 0.984 273 S HN 0.943 nan 8.310 nan 0.000 0.464 274 G N 1.684 110.474 108.800 -0.017 0.000 2.552 274 G HA2 0.688 4.629 3.960 -0.031 0.000 0.324 274 G HA3 0.688 4.629 3.960 -0.031 0.000 0.324 274 G C -0.954 173.916 174.900 -0.051 0.000 1.217 274 G CA -0.734 44.340 45.100 -0.043 0.000 0.989 274 G HN 0.607 nan 8.290 nan 0.000 0.490 275 M N 1.489 121.085 119.600 -0.006 0.000 2.007 275 M HA 0.323 4.784 4.480 -0.031 0.000 0.285 275 M C -1.097 175.271 176.300 0.113 0.000 0.893 275 M CA -0.515 54.822 55.300 0.062 0.000 0.925 275 M CB 0.544 33.248 32.600 0.174 0.000 1.568 275 M HN 0.701 nan 8.290 nan 0.000 0.414 276 H N 2.876 121.998 119.070 0.088 0.000 2.767 276 H HA 0.236 4.774 4.556 -0.030 0.000 0.316 276 H C -0.626 174.754 175.328 0.087 0.000 1.059 276 H CA -0.533 55.539 56.048 0.040 0.000 1.461 276 H CB 0.630 30.407 29.762 0.026 0.000 1.475 276 H HN 0.637 nan 8.280 nan 0.000 0.531 277 C N 5.275 124.687 119.300 0.188 0.000 2.264 277 C HA 0.179 4.621 4.460 -0.031 0.000 0.322 277 C C 0.295 175.298 174.990 0.023 0.000 1.210 277 C CA -0.917 58.220 59.018 0.199 0.000 1.539 277 C CB -0.792 27.164 27.740 0.360 0.000 2.167 277 C HN 0.821 nan 8.230 nan 0.000 0.463 278 H N 2.386 121.465 119.070 0.015 0.000 2.610 278 H HA 0.352 4.890 4.556 -0.031 0.000 0.336 278 H C -0.317 174.835 175.328 -0.292 0.000 1.087 278 H CA 0.351 56.343 56.048 -0.093 0.000 1.405 278 H CB 1.087 30.798 29.762 -0.085 0.000 1.460 278 H HN 0.660 nan 8.280 nan 0.000 0.538 279 Q N 1.388 121.019 119.800 -0.283 0.000 2.315 279 Q HA 0.405 4.726 4.340 -0.031 0.000 0.273 279 Q C -1.125 174.620 176.000 -0.425 0.000 1.053 279 Q CA -0.836 54.616 55.803 -0.584 0.000 0.817 279 Q CB 2.823 31.159 28.738 -0.670 0.000 1.326 279 Q HN 0.776 nan 8.270 nan 0.000 0.423 280 S N 1.499 116.991 115.700 -0.346 0.000 2.550 280 S HA 0.713 5.165 4.470 -0.031 0.000 0.270 280 S C -1.324 173.296 174.600 0.033 0.000 1.145 280 S CA -0.830 57.281 58.200 -0.148 0.000 0.852 280 S CB 0.986 64.222 63.200 0.061 0.000 1.119 280 S HN 0.499 nan 8.310 nan 0.000 0.465 281 L N 1.452 122.707 121.223 0.053 0.000 2.325 281 L HA 0.700 5.021 4.340 -0.031 0.000 0.278 281 L C -1.234 175.805 176.870 0.281 0.000 1.023 281 L CA -0.522 54.416 54.840 0.163 0.000 0.811 281 L CB 1.205 43.306 42.059 0.070 0.000 1.249 281 L HN 0.721 nan 8.230 nan 0.000 0.431 282 W N 2.047 123.365 121.300 0.030 0.000 2.936 282 W HA 0.595 5.237 4.660 -0.031 0.000 0.338 282 W C -0.443 176.101 176.519 0.041 0.000 1.121 282 W CA -0.688 56.701 57.345 0.073 0.000 1.209 282 W CB 1.815 31.399 29.460 0.207 0.000 1.420 282 W HN 0.203 nan 8.180 nan 0.000 0.516 283 K N 2.145 122.660 120.400 0.192 0.000 2.482 283 K HA 0.206 4.507 4.320 -0.031 0.000 0.251 283 K C -0.694 175.982 176.600 0.128 0.000 0.936 283 K CA -0.409 55.955 56.287 0.128 0.000 0.791 283 K CB 1.297 33.830 32.500 0.055 0.000 1.213 283 K HN 0.589 nan 8.250 nan 0.000 0.428 284 D N 3.051 123.527 120.400 0.127 0.000 2.686 284 D HA -0.195 4.426 4.640 -0.031 0.000 0.235 284 D C 0.591 176.983 176.300 0.154 0.000 1.160 284 D CA 1.697 55.764 54.000 0.112 0.000 0.645 284 D CB -1.045 39.796 40.800 0.067 0.000 1.039 284 D HN 1.105 nan 8.370 nan 0.000 0.423 285 G N -1.329 107.623 108.800 0.252 0.000 2.168 285 G HA2 -0.116 3.826 3.960 -0.031 0.000 0.263 285 G HA3 -0.116 3.826 3.960 -0.031 0.000 0.263 285 G C 0.343 175.504 174.900 0.435 0.000 0.977 285 G CA 0.846 46.157 45.100 0.352 0.000 0.659 285 G HN 1.228 nan 8.290 nan 0.000 0.533 286 A N 0.320 123.284 122.820 0.240 0.000 2.365 286 A HA 0.913 5.215 4.320 -0.031 0.000 0.318 286 A C -2.247 174.961 177.584 -0.627 0.000 1.091 286 A CA -1.480 50.481 52.037 -0.126 0.000 0.763 286 A CB 2.186 21.131 19.000 -0.092 0.000 1.248 286 A HN 0.136 nan 8.150 nan 0.000 0.442 287 P HA 0.283 nan 4.420 nan 0.000 0.274 287 P C -0.137 176.775 177.300 -0.647 0.000 1.231 287 P CA -0.059 62.104 63.100 -1.561 0.000 0.790 287 P CB 0.992 31.928 31.700 -1.274 0.000 0.951 288 L N 0.915 121.853 121.223 -0.475 0.000 2.966 288 L HA 0.194 4.516 4.340 -0.031 0.000 0.262 288 L C 1.864 178.642 176.870 -0.153 0.000 1.165 288 L CA 0.137 54.844 54.840 -0.222 0.000 0.978 288 L CB -0.069 41.911 42.059 -0.132 0.000 1.337 288 L HN 0.218 nan 8.230 nan 0.000 0.563 289 M N -0.955 118.547 119.600 -0.164 0.000 2.510 289 M HA 0.104 4.565 4.480 -0.031 0.000 0.256 289 M C 0.435 176.712 176.300 -0.038 0.000 1.132 289 M CA 0.532 55.771 55.300 -0.103 0.000 1.105 289 M CB -0.336 32.199 32.600 -0.109 0.000 1.375 289 M HN 0.017 nan 8.290 nan 0.000 0.477 290 Y N 1.663 121.866 120.300 -0.162 0.000 2.320 290 Y HA 0.381 4.913 4.550 -0.031 0.000 0.324 290 Y C -0.683 175.155 175.900 -0.104 0.000 1.190 290 Y CA -0.494 57.530 58.100 -0.127 0.000 1.215 290 Y CB 0.758 39.139 38.460 -0.132 0.000 1.221 290 Y HN 0.032 nan 8.280 nan 0.000 0.486 291 D N 3.762 123.640 120.400 -0.870 0.000 2.614 291 D HA 0.099 4.720 4.640 -0.031 0.000 0.203 291 D C -0.173 175.630 176.300 -0.829 0.000 1.312 291 D CA -0.311 53.282 54.000 -0.678 0.000 0.889 291 D CB 1.118 41.731 40.800 -0.312 0.000 1.615 291 D HN 0.794 nan 8.370 nan 0.000 0.567 292 E N 0.738 120.513 120.200 -0.708 0.000 2.160 292 E HA -0.177 4.155 4.350 -0.031 0.000 0.195 292 E C 1.675 178.137 176.600 -0.230 0.000 0.991 292 E CA 1.839 58.004 56.400 -0.391 0.000 0.810 292 E CB 0.083 29.711 29.700 -0.120 0.000 0.742 292 E HN 0.624 nan 8.360 nan 0.000 0.466 293 T N -1.313 113.126 114.554 -0.192 0.000 3.014 293 T HA 0.058 4.389 4.350 -0.031 0.000 0.263 293 T C 1.170 175.817 174.700 -0.089 0.000 1.078 293 T CA 0.327 62.362 62.100 -0.109 0.000 1.135 293 T CB -0.143 68.676 68.868 -0.081 0.000 0.895 293 T HN 0.126 nan 8.240 nan 0.000 0.480 294 G N 0.292 109.017 108.800 -0.125 0.000 2.539 294 G HA2 0.399 4.340 3.960 -0.031 0.000 0.258 294 G HA3 0.399 4.340 3.960 -0.031 0.000 0.258 294 G C -0.795 174.093 174.900 -0.020 0.000 1.202 294 G CA -0.892 44.172 45.100 -0.060 0.000 0.851 294 G HN 0.485 nan 8.290 nan 0.000 0.556 295 Y N 1.277 121.558 120.300 -0.032 0.000 2.620 295 Y HA 0.254 4.786 4.550 -0.031 0.000 0.330 295 Y C 1.081 176.990 175.900 0.015 0.000 1.186 295 Y CA 0.582 58.680 58.100 -0.003 0.000 1.467 295 Y CB 0.402 38.876 38.460 0.023 0.000 1.262 295 Y HN 1.388 nan 8.280 nan 0.000 0.550 296 A N 3.908 126.238 122.820 -0.817 0.000 2.816 296 A HA -0.145 4.157 4.320 -0.031 0.000 0.270 296 A C 1.614 179.049 177.584 -0.249 0.000 1.413 296 A CA 1.445 53.111 52.037 -0.618 0.000 0.866 296 A CB -2.379 16.160 19.000 -0.768 0.000 1.032 296 A HN 2.629 nan 8.150 nan 0.000 0.642 297 G N -2.842 105.827 108.800 -0.218 0.000 2.147 297 G HA2 -0.182 3.760 3.960 -0.031 0.000 0.244 297 G HA3 -0.182 3.760 3.960 -0.031 0.000 0.244 297 G C -0.033 174.715 174.900 -0.253 0.000 1.005 297 G CA 0.482 45.431 45.100 -0.251 0.000 0.713 297 G HN 1.478 nan 8.290 nan 0.000 0.515 298 L N 1.786 122.914 121.223 -0.159 0.000 2.275 298 L HA 0.561 4.883 4.340 -0.031 0.000 0.288 298 L C 1.352 178.140 176.870 -0.137 0.000 1.046 298 L CA -0.258 54.518 54.840 -0.107 0.000 0.805 298 L CB 1.553 43.597 42.059 -0.025 0.000 1.193 298 L HN 0.399 nan 8.230 nan 0.000 0.426 299 S N 0.545 116.160 115.700 -0.142 0.000 2.617 299 S HA 0.075 4.527 4.470 -0.031 0.000 0.259 299 S C 0.646 175.158 174.600 -0.147 0.000 1.301 299 S CA -0.569 57.548 58.200 -0.137 0.000 0.984 299 S CB 0.937 64.069 63.200 -0.113 0.000 0.954 299 S HN 0.612 nan 8.310 nan 0.000 0.572 300 D N 1.085 121.394 120.400 -0.152 0.000 2.149 300 D HA -0.045 4.577 4.640 -0.031 0.000 0.198 300 D C 2.021 178.164 176.300 -0.262 0.000 0.990 300 D CA 1.837 55.683 54.000 -0.257 0.000 0.839 300 D CB -0.952 39.769 40.800 -0.132 0.000 0.948 300 D HN 0.727 nan 8.370 nan 0.000 0.460 301 T N 0.395 114.907 114.554 -0.071 0.000 2.746 301 T HA -0.096 4.236 4.350 -0.031 0.000 0.267 301 T C 2.039 176.750 174.700 0.019 0.000 1.039 301 T CA 1.438 63.557 62.100 0.031 0.000 1.142 301 T CB -0.315 68.571 68.868 0.030 0.000 0.866 301 T HN 0.194 nan 8.240 nan 0.000 0.444 302 A N 1.795 124.579 122.820 -0.061 0.000 1.877 302 A HA -0.107 4.194 4.320 -0.031 0.000 0.216 302 A C 2.323 179.856 177.584 -0.086 0.000 1.186 302 A CA 1.841 53.830 52.037 -0.080 0.000 0.620 302 A CB -0.629 18.304 19.000 -0.111 0.000 0.822 302 A HN 0.424 nan 8.150 nan 0.000 0.443 303 R N -1.108 119.288 120.500 -0.172 0.000 2.081 303 R HA -0.181 4.141 4.340 -0.031 0.000 0.235 303 R C 1.997 178.203 176.300 -0.158 0.000 1.131 303 R CA 1.940 57.896 56.100 -0.241 0.000 0.960 303 R CB -0.453 29.689 30.300 -0.263 0.000 0.856 303 R HN 0.782 nan 8.270 nan 0.000 0.436 304 H N -1.921 117.133 119.070 -0.027 0.000 2.423 304 H HA -0.149 4.388 4.556 -0.031 0.000 0.297 304 H C 1.667 177.001 175.328 0.009 0.000 1.075 304 H CA 1.452 57.490 56.048 -0.016 0.000 1.342 304 H CB -0.076 29.684 29.762 -0.003 0.000 1.395 304 H HN 0.285 nan 8.280 nan 0.000 0.530 305 Y N 1.209 121.525 120.300 0.027 0.000 2.145 305 Y HA -0.247 4.284 4.550 -0.031 0.000 0.286 305 Y C 2.217 178.077 175.900 -0.067 0.000 1.145 305 Y CA 1.434 59.528 58.100 -0.010 0.000 1.148 305 Y CB -0.175 38.269 38.460 -0.028 0.000 0.981 305 Y HN 0.076 nan 8.280 nan 0.000 0.507 306 I N -0.218 120.418 120.570 0.110 0.000 2.208 306 I HA -0.333 3.819 4.170 -0.031 0.000 0.245 306 I C 2.689 178.758 176.117 -0.079 0.000 1.097 306 I CA 1.462 62.726 61.300 -0.061 0.000 1.363 306 I CB -1.069 36.719 38.000 -0.352 0.000 1.051 306 I HN 0.394 nan 8.210 nan 0.000 0.413 307 G N 0.588 109.353 108.800 -0.059 0.000 2.476 307 G HA2 -0.246 3.695 3.960 -0.031 0.000 0.218 307 G HA3 -0.246 3.695 3.960 -0.031 0.000 0.218 307 G C 1.712 176.587 174.900 -0.042 0.000 1.164 307 G CA 0.985 46.067 45.100 -0.030 0.000 0.768 307 G HN 0.513 nan 8.290 nan 0.000 0.560 308 G N 0.704 109.471 108.800 -0.055 0.000 2.418 308 G HA2 -0.138 3.803 3.960 -0.031 0.000 0.217 308 G HA3 -0.138 3.803 3.960 -0.031 0.000 0.217 308 G C 1.832 176.679 174.900 -0.088 0.000 1.158 308 G CA 0.778 45.841 45.100 -0.060 0.000 0.771 308 G HN 0.427 nan 8.290 nan 0.000 0.545 309 L N -0.161 120.976 121.223 -0.144 0.000 2.017 309 L HA -0.035 4.287 4.340 -0.031 0.000 0.208 309 L C 2.939 179.727 176.870 -0.137 0.000 1.073 309 L CA 0.778 55.490 54.840 -0.213 0.000 0.745 309 L CB -0.372 41.512 42.059 -0.291 0.000 0.894 309 L HN 0.195 nan 8.230 nan 0.000 0.432 310 L N -1.350 119.839 121.223 -0.057 0.000 2.109 310 L HA -0.220 4.101 4.340 -0.031 0.000 0.207 310 L C 2.649 179.516 176.870 -0.005 0.000 1.086 310 L CA 1.020 55.869 54.840 0.014 0.000 0.760 310 L CB -0.676 41.419 42.059 0.060 0.000 0.910 310 L HN 0.324 nan 8.230 nan 0.000 0.437 311 H N -0.658 118.310 119.070 -0.170 0.000 2.357 311 H HA -0.126 4.411 4.556 -0.031 0.000 0.301 311 H C 2.041 177.154 175.328 -0.357 0.000 1.082 311 H CA 1.634 57.510 56.048 -0.286 0.000 1.342 311 H CB 0.140 29.650 29.762 -0.419 0.000 1.389 311 H HN 0.257 nan 8.280 nan 0.000 0.511 312 H N -0.553 118.323 119.070 -0.324 0.000 2.539 312 H HA 0.304 4.841 4.556 -0.031 0.000 0.269 312 H C 2.128 177.348 175.328 -0.181 0.000 0.980 312 H CA 0.592 56.374 56.048 -0.442 0.000 1.152 312 H CB -0.033 29.238 29.762 -0.818 0.000 1.407 312 H HN 0.518 nan 8.280 nan 0.000 0.564 313 A N 2.339 125.162 122.820 0.006 0.000 1.915 313 A HA -0.170 4.132 4.320 -0.031 0.000 0.220 313 A C -0.129 177.554 177.584 0.165 0.000 1.198 313 A CA 1.630 53.748 52.037 0.135 0.000 0.647 313 A CB -1.382 17.727 19.000 0.182 0.000 0.825 313 A HN 0.294 nan 8.150 nan 0.000 0.456 314 P HA -0.156 nan 4.420 nan 0.000 0.217 314 P C 1.849 179.226 177.300 0.128 0.000 1.148 314 P CA 2.049 65.210 63.100 0.103 0.000 0.828 314 P CB -0.121 31.605 31.700 0.042 0.000 0.783 315 S N -1.704 114.083 115.700 0.145 0.000 2.456 315 S HA -0.001 4.451 4.470 -0.031 0.000 0.224 315 S C 1.825 176.570 174.600 0.242 0.000 1.035 315 S CA 0.136 58.449 58.200 0.189 0.000 0.940 315 S CB -1.373 61.978 63.200 0.253 0.000 0.799 315 S HN -0.038 nan 8.310 nan 0.000 0.508 316 L N 2.021 123.416 121.223 0.286 0.000 2.079 316 L HA 0.141 4.463 4.340 -0.031 0.000 0.210 316 L C 2.145 179.227 176.870 0.354 0.000 1.081 316 L CA 1.551 56.597 54.840 0.343 0.000 0.752 316 L CB -0.708 41.524 42.059 0.289 0.000 0.896 316 L HN 0.381 nan 8.230 nan 0.000 0.433 317 L N -0.694 120.723 121.223 0.323 0.000 2.353 317 L HA -0.163 4.158 4.340 -0.031 0.000 0.220 317 L C 2.519 179.559 176.870 0.284 0.000 1.133 317 L CA 0.852 55.890 54.840 0.329 0.000 0.798 317 L CB -1.139 41.133 42.059 0.354 0.000 0.922 317 L HN 0.396 nan 8.230 nan 0.000 0.445 318 A N -0.322 122.600 122.820 0.170 0.000 2.070 318 A HA -0.147 4.154 4.320 -0.031 0.000 0.220 318 A C 1.848 179.377 177.584 -0.092 0.000 1.159 318 A CA 1.473 53.525 52.037 0.026 0.000 0.656 318 A CB -0.399 18.504 19.000 -0.161 0.000 0.800 318 A HN 0.408 nan 8.150 nan 0.000 0.453 319 F N -1.260 118.815 119.950 0.208 0.000 2.637 319 F HA 0.032 4.540 4.527 -0.031 0.000 0.284 319 F C 2.656 178.575 175.800 0.198 0.000 1.105 319 F CA 1.009 59.086 58.000 0.128 0.000 1.356 319 F CB -0.061 38.887 39.000 -0.087 0.000 1.096 319 F HN 0.227 nan 8.300 nan 0.000 0.616 320 T N -2.651 112.137 114.554 0.391 0.000 3.043 320 T HA 0.048 4.380 4.350 -0.031 0.000 0.263 320 T C 0.453 175.289 174.700 0.226 0.000 1.094 320 T CA 0.783 63.080 62.100 0.328 0.000 1.127 320 T CB -0.407 68.701 68.868 0.400 0.000 0.905 320 T HN 0.039 nan 8.240 nan 0.000 0.490 321 N N 1.884 120.716 118.700 0.219 0.000 2.703 321 N HA 0.312 5.033 4.740 -0.031 0.000 0.283 321 N C -2.619 173.011 175.510 0.202 0.000 1.851 321 N CA -1.198 51.915 53.050 0.105 0.000 0.826 321 N CB 1.901 40.353 38.487 -0.058 0.000 1.239 321 N HN 0.240 nan 8.380 nan 0.000 0.495 322 P HA 0.022 nan 4.420 nan 0.000 0.257 322 P C -0.264 177.159 177.300 0.205 0.000 1.281 322 P CA 0.489 63.764 63.100 0.291 0.000 0.826 322 P CB 0.123 32.074 31.700 0.419 0.000 1.237 323 T N -4.668 110.001 114.554 0.192 0.000 2.924 323 T HA 0.363 4.694 4.350 -0.031 0.000 0.291 323 T C 1.189 176.017 174.700 0.214 0.000 1.045 323 T CA -0.676 61.507 62.100 0.139 0.000 1.015 323 T CB 1.415 70.331 68.868 0.079 0.000 1.103 323 T HN -0.287 nan 8.240 nan 0.000 0.496 324 V N 1.749 121.745 119.914 0.138 0.000 2.287 324 V HA -0.192 3.909 4.120 -0.031 0.000 0.248 324 V C 2.890 179.084 176.094 0.166 0.000 1.053 324 V CA 2.264 64.659 62.300 0.158 0.000 1.027 324 V CB -1.045 30.810 31.823 0.053 0.000 0.646 324 V HN 1.030 nan 8.190 nan 0.000 0.447 325 N N 0.125 118.863 118.700 0.064 0.000 2.272 325 N HA -0.178 4.544 4.740 -0.031 0.000 0.185 325 N C 1.875 177.383 175.510 -0.004 0.000 1.014 325 N CA 1.518 54.577 53.050 0.016 0.000 0.870 325 N CB 0.015 38.481 38.487 -0.034 0.000 0.975 325 N HN 0.493 nan 8.380 nan 0.000 0.433 326 S N -0.155 115.519 115.700 -0.043 0.000 2.402 326 S HA -0.150 4.301 4.470 -0.031 0.000 0.233 326 S C 1.132 175.475 174.600 -0.430 0.000 1.030 326 S CA 1.114 59.150 58.200 -0.273 0.000 1.003 326 S CB -0.349 62.568 63.200 -0.472 0.000 0.813 326 S HN 0.499 nan 8.310 nan 0.000 0.477 327 Y N 0.722 121.045 120.300 0.038 0.000 2.490 327 Y HA 0.220 4.752 4.550 -0.031 0.000 0.281 327 Y C 1.912 177.833 175.900 0.035 0.000 1.174 327 Y CA 0.205 58.330 58.100 0.042 0.000 1.295 327 Y CB -0.009 38.477 38.460 0.042 0.000 1.062 327 Y HN 0.012 nan 8.280 nan 0.000 0.522 328 K N 0.067 120.509 120.400 0.070 0.000 2.365 328 K HA 0.003 4.304 4.320 -0.031 0.000 0.197 328 K C 2.063 178.659 176.600 -0.007 0.000 1.042 328 K CA 0.443 56.755 56.287 0.041 0.000 0.987 328 K CB 0.113 32.631 32.500 0.030 0.000 0.779 328 K HN 0.185 nan 8.250 nan 0.000 0.484 329 R N -0.019 120.459 120.500 -0.037 0.000 2.087 329 R HA 0.162 4.483 4.340 -0.031 0.000 0.216 329 R C 0.162 176.437 176.300 -0.040 0.000 1.114 329 R CA 0.356 56.424 56.100 -0.054 0.000 1.002 329 R CB 0.189 30.459 30.300 -0.051 0.000 0.903 329 R HN 0.050 nan 8.270 nan 0.000 0.445 330 L N 4.002 125.199 121.223 -0.042 0.000 2.437 330 L HA 0.190 4.511 4.340 -0.031 0.000 0.243 330 L C -0.628 176.316 176.870 0.123 0.000 1.346 330 L CA -0.572 54.284 54.840 0.027 0.000 1.233 330 L CB 0.594 42.644 42.059 -0.014 0.000 1.436 330 L HN 0.059 nan 8.230 nan 0.000 0.416 331 V N -1.009 118.983 119.914 0.131 0.000 2.394 331 V HA 0.327 4.428 4.120 -0.031 0.000 0.282 331 V C -1.640 174.660 176.094 0.343 0.000 1.031 331 V CA -2.011 60.424 62.300 0.224 0.000 0.881 331 V CB 1.110 33.038 31.823 0.176 0.000 0.982 331 V HN 0.206 nan 8.190 nan 0.000 0.451 332 P HA -0.059 nan 4.420 nan 0.000 0.228 332 P C 0.978 178.329 177.300 0.084 0.000 1.143 332 P CA 1.774 64.967 63.100 0.156 0.000 0.771 332 P CB -0.043 31.726 31.700 0.115 0.000 0.764 333 G N -3.438 105.388 108.800 0.045 0.000 4.683 333 G HA2 0.356 4.298 3.960 -0.031 0.000 0.273 333 G HA3 0.356 4.298 3.960 -0.031 0.000 0.273 333 G C -0.645 173.821 174.900 -0.723 0.000 1.065 333 G CA -0.109 44.779 45.100 -0.353 0.000 0.837 333 G HN 0.102 nan 8.290 nan 0.000 0.526 334 Y N -0.809 119.515 120.300 0.039 0.000 3.286 334 Y HA 0.359 4.891 4.550 -0.031 0.000 0.270 334 Y C 1.250 177.169 175.900 0.032 0.000 2.084 334 Y CA -0.969 57.151 58.100 0.034 0.000 1.003 334 Y CB 0.417 38.898 38.460 0.035 0.000 1.695 334 Y HN -0.024 nan 8.280 nan 0.000 0.495 335 E N 0.836 121.176 120.200 0.233 0.000 2.502 335 E HA 0.200 4.531 4.350 -0.031 0.000 0.194 335 E C 0.157 176.828 176.600 0.118 0.000 1.062 335 E CA 0.383 56.861 56.400 0.131 0.000 0.867 335 E CB -0.143 29.616 29.700 0.100 0.000 0.888 335 E HN 0.469 nan 8.360 nan 0.000 0.510 336 A N 4.198 127.110 122.820 0.155 0.000 2.583 336 A HA -0.002 4.299 4.320 -0.031 0.000 0.249 336 A C -1.814 175.824 177.584 0.090 0.000 1.035 336 A CA -0.711 51.398 52.037 0.119 0.000 0.777 336 A CB -0.292 18.802 19.000 0.157 0.000 0.942 336 A HN -0.042 nan 8.150 nan 0.000 0.516 337 P HA 0.042 nan 4.420 nan 0.000 0.238 337 P C 0.307 177.642 177.300 0.057 0.000 1.679 337 P CA 0.486 63.614 63.100 0.047 0.000 1.080 337 P CB -0.644 31.063 31.700 0.012 0.000 1.961 338 I N -2.918 117.704 120.570 0.086 0.000 4.227 338 I HA 0.281 4.432 4.170 -0.031 0.000 0.334 338 I C 0.166 176.350 176.117 0.112 0.000 1.341 338 I CA -0.358 61.006 61.300 0.107 0.000 1.123 338 I CB -0.137 37.934 38.000 0.119 0.000 1.097 338 I HN -0.172 nan 8.210 nan 0.000 0.399 339 N N 3.288 122.048 118.700 0.101 0.000 2.411 339 N HA 0.305 5.027 4.740 -0.031 0.000 0.259 339 N C -0.110 175.472 175.510 0.119 0.000 1.103 339 N CA -0.051 53.056 53.050 0.096 0.000 0.954 339 N CB 1.982 40.514 38.487 0.075 0.000 1.085 339 N HN 0.321 nan 8.380 nan 0.000 0.485 340 L N 2.940 124.233 121.223 0.118 0.000 2.697 340 L HA 0.074 4.395 4.340 -0.031 0.000 0.239 340 L C 0.269 177.219 176.870 0.133 0.000 1.430 340 L CA -0.308 54.613 54.840 0.135 0.000 1.193 340 L CB -0.835 41.292 42.059 0.112 0.000 1.516 340 L HN 0.250 nan 8.230 nan 0.000 0.439 341 V N -2.653 117.348 119.914 0.146 0.000 3.102 341 V HA 0.579 4.681 4.120 -0.031 0.000 0.312 341 V C -0.646 175.590 176.094 0.237 0.000 1.135 341 V CA -1.109 61.284 62.300 0.155 0.000 1.022 341 V CB 1.686 33.548 31.823 0.064 0.000 1.056 341 V HN 0.286 nan 8.190 nan 0.000 0.436 342 Y N 0.191 120.531 120.300 0.066 0.000 2.457 342 Y HA 0.917 5.448 4.550 -0.031 0.000 0.333 342 Y C 0.040 175.998 175.900 0.095 0.000 1.119 342 Y CA -0.236 57.918 58.100 0.089 0.000 1.143 342 Y CB 1.936 40.456 38.460 0.101 0.000 1.230 342 Y HN 0.991 nan 8.280 nan 0.000 0.469 343 S N 0.951 116.714 115.700 0.105 0.000 2.615 343 S HA 0.242 4.694 4.470 -0.031 0.000 0.269 343 S C -0.483 174.186 174.600 0.115 0.000 1.161 343 S CA -0.670 57.556 58.200 0.044 0.000 0.817 343 S CB 2.190 65.407 63.200 0.028 0.000 1.131 343 S HN 0.931 nan 8.310 nan 0.000 0.467 344 Q N -0.418 119.441 119.800 0.098 0.000 2.322 344 Q HA 0.391 4.712 4.340 -0.031 0.000 0.250 344 Q C 1.441 177.466 176.000 0.041 0.000 0.853 344 Q CA -0.037 55.802 55.803 0.060 0.000 0.951 344 Q CB 0.297 29.049 28.738 0.024 0.000 1.114 344 Q HN 0.643 nan 8.270 nan 0.000 0.523 345 R N -0.847 119.679 120.500 0.043 0.000 2.412 345 R HA 0.182 4.503 4.340 -0.031 0.000 0.212 345 R C 0.123 176.441 176.300 0.030 0.000 0.878 345 R CA -0.151 55.969 56.100 0.033 0.000 1.022 345 R CB 0.474 30.793 30.300 0.032 0.000 1.265 345 R HN -0.063 nan 8.270 nan 0.000 0.620 346 N N 2.657 121.375 118.700 0.030 0.000 2.399 346 N HA -0.008 4.713 4.740 -0.031 0.000 0.259 346 N C -0.329 175.197 175.510 0.028 0.000 1.160 346 N CA 0.249 53.316 53.050 0.028 0.000 0.946 346 N CB 0.655 39.156 38.487 0.024 0.000 1.156 346 N HN 0.036 nan 8.380 nan 0.000 0.489 347 R N 2.422 122.938 120.500 0.027 0.000 4.779 347 R HA 0.056 4.377 4.340 -0.031 0.000 0.217 347 R C 0.329 176.646 176.300 0.029 0.000 1.934 347 R CA 0.072 56.183 56.100 0.019 0.000 1.623 347 R CB -0.332 29.984 30.300 0.027 0.000 1.364 347 R HN 0.467 nan 8.270 nan 0.000 0.799 348 S N -1.497 114.223 115.700 0.033 0.000 2.702 348 S HA 0.249 4.701 4.470 -0.031 0.000 0.257 348 S C -0.423 174.211 174.600 0.055 0.000 0.981 348 S CA -0.052 58.177 58.200 0.048 0.000 1.414 348 S CB 0.563 63.792 63.200 0.049 0.000 1.239 348 S HN 0.363 nan 8.310 nan 0.000 0.676 349 A N 0.593 123.446 122.820 0.055 0.000 2.303 349 A HA 0.577 4.878 4.320 -0.031 0.000 0.317 349 A C 1.475 179.119 177.584 0.101 0.000 1.149 349 A CA -0.274 51.814 52.037 0.084 0.000 0.822 349 A CB 0.180 19.234 19.000 0.091 0.000 1.131 349 A HN 0.519 nan 8.150 nan 0.000 0.493 350 C N 0.851 120.246 119.300 0.158 0.000 2.398 350 C HA -0.020 4.421 4.460 -0.031 0.000 0.276 350 C C 1.121 176.301 174.990 0.317 0.000 1.222 350 C CA 0.797 59.956 59.018 0.236 0.000 1.746 350 C CB -0.923 27.061 27.740 0.406 0.000 2.039 350 C HN 0.530 nan 8.230 nan 0.000 0.470 351 V N 1.195 121.289 119.914 0.299 0.000 2.384 351 V HA 0.426 4.528 4.120 -0.031 0.000 0.287 351 V C -0.023 176.189 176.094 0.197 0.000 1.020 351 V CA -0.310 62.157 62.300 0.278 0.000 0.850 351 V CB 1.289 33.267 31.823 0.258 0.000 0.987 351 V HN 0.336 nan 8.190 nan 0.000 0.436 352 R N 4.246 124.813 120.500 0.110 0.000 2.637 352 R HA 0.622 4.943 4.340 -0.031 0.000 0.291 352 R C -1.324 175.018 176.300 0.070 0.000 0.963 352 R CA -0.845 55.300 56.100 0.075 0.000 0.901 352 R CB 1.676 31.971 30.300 -0.007 0.000 1.160 352 R HN 0.520 nan 8.270 nan 0.000 0.457 353 I N 5.811 126.437 120.570 0.093 0.000 2.337 353 I HA 0.276 4.427 4.170 -0.031 0.000 0.285 353 I C -2.079 174.061 176.117 0.037 0.000 1.041 353 I CA -2.943 58.397 61.300 0.067 0.000 1.199 353 I CB 0.755 38.807 38.000 0.087 0.000 1.370 353 I HN 0.345 nan 8.210 nan 0.000 0.470 354 P HA 0.163 nan 4.420 nan 0.000 0.266 354 P C -0.064 177.252 177.300 0.027 0.000 1.195 354 P CA -0.019 63.111 63.100 0.050 0.000 0.768 354 P CB 0.951 32.710 31.700 0.098 0.000 0.838 355 I N 2.809 123.390 120.570 0.019 0.000 2.379 355 I HA 0.075 4.226 4.170 -0.031 0.000 0.290 355 I C 1.333 177.452 176.117 0.004 0.000 1.063 355 I CA 0.368 61.671 61.300 0.005 0.000 1.351 355 I CB 0.308 38.308 38.000 -0.000 0.000 1.410 355 I HN 0.419 nan 8.210 nan 0.000 0.505 356 T N 1.146 115.700 114.554 0.000 0.000 3.111 356 T HA 0.435 4.766 4.350 -0.031 0.000 0.284 356 T C 0.919 175.606 174.700 -0.021 0.000 0.983 356 T CA 0.003 62.097 62.100 -0.011 0.000 0.900 356 T CB 0.432 69.291 68.868 -0.015 0.000 1.132 356 T HN 0.897 nan 8.240 nan 0.000 0.531 357 G N 2.551 111.348 108.800 -0.005 0.000 2.550 357 G HA2 -0.333 3.608 3.960 -0.031 0.000 0.277 357 G HA3 -0.333 3.608 3.960 -0.031 0.000 0.277 357 G C 0.956 175.864 174.900 0.013 0.000 1.190 357 G CA 0.887 45.986 45.100 -0.001 0.000 0.971 357 G HN 1.346 nan 8.290 nan 0.000 0.559 358 S N -0.043 115.641 115.700 -0.026 0.000 2.540 358 S HA 0.248 4.699 4.470 -0.031 0.000 0.218 358 S C 0.679 175.079 174.600 -0.332 0.000 0.977 358 S CA 0.924 59.089 58.200 -0.058 0.000 0.918 358 S CB 0.197 63.413 63.200 0.026 0.000 0.806 358 S HN 1.020 nan 8.310 nan 0.000 0.496 359 N N 4.163 122.700 118.700 -0.273 0.000 2.416 359 N HA 0.193 4.914 4.740 -0.031 0.000 0.271 359 N C -1.288 173.924 175.510 -0.496 0.000 1.245 359 N CA -1.918 50.951 53.050 -0.302 0.000 0.940 359 N CB 1.065 39.459 38.487 -0.154 0.000 1.175 359 N HN 0.119 nan 8.380 nan 0.000 0.483 360 P HA -0.134 nan 4.420 nan 0.000 0.218 360 P C 0.524 177.627 177.300 -0.328 0.000 1.149 360 P CA 1.303 63.937 63.100 -0.776 0.000 0.817 360 P CB 0.385 31.756 31.700 -0.548 0.000 0.785 361 K N 0.132 120.421 120.400 -0.185 0.000 2.148 361 K HA -0.005 4.297 4.320 -0.031 0.000 0.204 361 K C 2.201 178.856 176.600 0.091 0.000 1.050 361 K CA 1.393 57.699 56.287 0.031 0.000 0.942 361 K CB -0.475 32.134 32.500 0.182 0.000 0.724 361 K HN 0.055 nan 8.250 nan 0.000 0.446 362 A N 1.556 124.363 122.820 -0.021 0.000 2.167 362 A HA -0.046 4.256 4.320 -0.031 0.000 0.214 362 A C 0.894 178.462 177.584 -0.026 0.000 1.151 362 A CA 0.318 52.341 52.037 -0.023 0.000 0.735 362 A CB -0.072 18.902 19.000 -0.042 0.000 0.802 362 A HN 0.001 nan 8.150 nan 0.000 0.467 363 K N 1.611 121.995 120.400 -0.027 0.000 2.416 363 K HA 0.223 4.525 4.320 -0.031 0.000 0.283 363 K C 0.322 176.913 176.600 -0.015 0.000 1.037 363 K CA 0.305 56.598 56.287 0.009 0.000 0.995 363 K CB 0.021 32.579 32.500 0.097 0.000 0.938 363 K HN 0.672 nan 8.250 nan 0.000 0.475 364 R N 2.305 122.791 120.500 -0.024 0.000 2.741 364 R HA 0.512 4.834 4.340 -0.031 0.000 0.274 364 R C -1.510 174.755 176.300 -0.059 0.000 1.029 364 R CA -1.131 54.931 56.100 -0.064 0.000 0.880 364 R CB 0.193 30.457 30.300 -0.059 0.000 1.264 364 R HN 0.305 nan 8.270 nan 0.000 0.465 365 L N -1.834 119.322 121.223 -0.111 0.000 2.365 365 L HA 0.649 4.970 4.340 -0.031 0.000 0.273 365 L C -0.495 176.322 176.870 -0.089 0.000 1.000 365 L CA -0.654 54.141 54.840 -0.075 0.000 0.819 365 L CB 1.996 44.004 42.059 -0.084 0.000 1.284 365 L HN 0.776 nan 8.230 nan 0.000 0.418 366 E N 2.329 122.474 120.200 -0.092 0.000 2.092 366 E HA 0.298 4.630 4.350 -0.031 0.000 0.271 366 E C -1.674 174.936 176.600 0.017 0.000 0.919 366 E CA -0.752 55.510 56.400 -0.230 0.000 0.760 366 E CB 0.950 30.380 29.700 -0.450 0.000 1.106 366 E HN 0.610 nan 8.360 nan 0.000 0.408 367 F N 4.731 124.635 119.950 -0.076 0.000 2.421 367 F HA 0.285 4.794 4.527 -0.030 0.000 0.358 367 F C 0.753 176.585 175.800 0.052 0.000 1.115 367 F CA -0.588 57.433 58.000 0.035 0.000 1.160 367 F CB 0.641 39.717 39.000 0.127 0.000 1.123 367 F HN 0.562 nan 8.300 nan 0.000 0.508 368 R N 1.917 122.296 120.500 -0.202 0.000 2.265 368 R HA 0.032 4.354 4.340 -0.031 0.000 0.194 368 R C 1.962 178.166 176.300 -0.159 0.000 0.931 368 R CA 0.720 56.726 56.100 -0.156 0.000 1.032 368 R CB 0.170 30.346 30.300 -0.208 0.000 0.980 368 R HN 0.560 nan 8.270 nan 0.000 0.497 369 S N 1.267 116.655 115.700 -0.520 0.000 2.382 369 S HA -0.004 4.448 4.470 -0.031 0.000 0.228 369 S C -1.774 172.681 174.600 -0.242 0.000 1.027 369 S CA 0.633 58.602 58.200 -0.385 0.000 0.991 369 S CB -0.794 62.111 63.200 -0.492 0.000 0.823 369 S HN 0.190 nan 8.310 nan 0.000 0.469 370 P HA 0.198 nan 4.420 nan 0.000 0.270 370 P C -0.513 176.805 177.300 0.030 0.000 1.227 370 P CA 0.070 63.157 63.100 -0.023 0.000 0.788 370 P CB 0.349 32.115 31.700 0.110 0.000 0.926 371 D N -2.479 117.964 120.400 0.071 0.000 2.732 371 D HA 0.314 4.935 4.640 -0.031 0.000 0.292 371 D C -0.296 176.090 176.300 0.142 0.000 1.135 371 D CA -0.664 53.390 54.000 0.089 0.000 1.071 371 D CB 0.054 40.885 40.800 0.050 0.000 1.457 371 D HN -0.018 nan 8.370 nan 0.000 0.547 372 S N -1.124 114.689 115.700 0.188 0.000 2.614 372 S HA 0.075 4.527 4.470 -0.031 0.000 0.230 372 S C 1.206 175.901 174.600 0.158 0.000 0.952 372 S CA 0.123 58.445 58.200 0.204 0.000 0.949 372 S CB -0.462 62.960 63.200 0.371 0.000 0.786 372 S HN 0.526 nan 8.310 nan 0.000 0.478 373 S N 0.486 116.273 115.700 0.146 0.000 2.593 373 S HA 0.275 4.727 4.470 -0.031 0.000 0.217 373 S C 1.097 175.776 174.600 0.131 0.000 0.966 373 S CA 0.241 58.520 58.200 0.132 0.000 0.914 373 S CB 0.232 63.498 63.200 0.110 0.000 0.776 373 S HN 0.461 nan 8.310 nan 0.000 0.523 374 G N 1.208 110.095 108.800 0.144 0.000 3.387 374 G HA2 0.383 4.325 3.960 -0.031 0.000 0.194 374 G HA3 0.383 4.325 3.960 -0.031 0.000 0.194 374 G C -0.941 174.048 174.900 0.150 0.000 1.417 374 G CA -0.514 44.706 45.100 0.199 0.000 0.777 374 G HN 0.345 nan 8.290 nan 0.000 0.721 375 N N 1.041 119.842 118.700 0.167 0.000 2.531 375 N HA 0.340 5.062 4.740 -0.031 0.000 0.268 375 N C -1.887 173.555 175.510 -0.114 0.000 1.023 375 N CA -1.821 51.278 53.050 0.081 0.000 0.896 375 N CB 2.790 41.401 38.487 0.206 0.000 1.233 375 N HN -0.045 nan 8.380 nan 0.000 0.512 376 P HA -0.087 nan 4.420 nan 0.000 0.219 376 P C 0.854 177.609 177.300 -0.909 0.000 1.150 376 P CA 1.082 63.680 63.100 -0.837 0.000 0.814 376 P CB 0.219 31.360 31.700 -0.932 0.000 0.787 377 Y N 0.309 120.378 120.300 -0.385 0.000 2.128 377 Y HA -0.141 4.391 4.550 -0.031 0.000 0.284 377 Y C 2.701 178.441 175.900 -0.265 0.000 1.154 377 Y CA 1.105 59.039 58.100 -0.278 0.000 1.149 377 Y CB -1.612 36.738 38.460 -0.183 0.000 0.976 377 Y HN -0.182 nan 8.280 nan 0.000 0.505 378 L N -1.023 120.149 121.223 -0.085 0.000 2.109 378 L HA -0.112 4.209 4.340 -0.031 0.000 0.207 378 L C 2.671 179.473 176.870 -0.114 0.000 1.086 378 L CA 0.888 55.621 54.840 -0.178 0.000 0.760 378 L CB -0.907 41.001 42.059 -0.252 0.000 0.910 378 L HN 0.220 nan 8.230 nan 0.000 0.437 379 A N 0.399 123.186 122.820 -0.054 0.000 1.873 379 A HA -0.183 4.118 4.320 -0.031 0.000 0.215 379 A C 2.040 179.752 177.584 0.213 0.000 1.186 379 A CA 1.402 53.505 52.037 0.109 0.000 0.616 379 A CB -0.659 18.415 19.000 0.123 0.000 0.823 379 A HN 0.259 nan 8.150 nan 0.000 0.442 380 F N 0.988 120.872 119.950 -0.111 0.000 2.102 380 F HA -0.103 4.406 4.527 -0.031 0.000 0.298 380 F C 2.854 178.478 175.800 -0.293 0.000 1.105 380 F CA 0.876 58.614 58.000 -0.438 0.000 1.239 380 F CB -1.391 37.068 39.000 -0.902 0.000 0.991 380 F HN 0.151 nan 8.300 nan 0.000 0.474 381 S N 0.376 116.089 115.700 0.023 0.000 2.359 381 S HA -0.214 4.237 4.470 -0.031 0.000 0.224 381 S C 2.399 177.103 174.600 0.173 0.000 1.035 381 S CA 1.312 59.557 58.200 0.076 0.000 1.018 381 S CB -0.824 62.365 63.200 -0.018 0.000 0.876 381 S HN 0.367 nan 8.310 nan 0.000 0.448 382 A N 1.273 124.168 122.820 0.124 0.000 1.902 382 A HA -0.071 4.231 4.320 -0.031 0.000 0.217 382 A C 2.168 179.838 177.584 0.145 0.000 1.181 382 A CA 1.534 53.559 52.037 -0.019 0.000 0.623 382 A CB -0.614 18.282 19.000 -0.173 0.000 0.818 382 A HN 0.472 nan 8.150 nan 0.000 0.443 383 M N -1.393 118.354 119.600 0.245 0.000 2.086 383 M HA -0.129 4.333 4.480 -0.031 0.000 0.261 383 M C 2.216 178.673 176.300 0.262 0.000 1.067 383 M CA 1.584 57.057 55.300 0.289 0.000 1.116 383 M CB -0.385 32.517 32.600 0.504 0.000 1.348 383 M HN 0.489 nan 8.290 nan 0.000 0.407 384 L N 0.541 121.996 121.223 0.385 0.000 2.012 384 L HA -0.218 4.103 4.340 -0.031 0.000 0.210 384 L C 2.306 179.263 176.870 0.144 0.000 1.073 384 L CA 1.851 56.903 54.840 0.354 0.000 0.748 384 L CB -0.483 41.825 42.059 0.417 0.000 0.891 384 L HN 0.252 nan 8.230 nan 0.000 0.431 385 M N -0.441 119.252 119.600 0.156 0.000 2.108 385 M HA -0.176 4.285 4.480 -0.031 0.000 0.261 385 M C 2.446 178.838 176.300 0.153 0.000 1.066 385 M CA 1.861 57.243 55.300 0.137 0.000 1.107 385 M CB -1.956 30.666 32.600 0.037 0.000 1.356 385 M HN 0.461 nan 8.290 nan 0.000 0.406 386 A N 0.364 123.258 122.820 0.123 0.000 1.877 386 A HA -0.020 4.281 4.320 -0.031 0.000 0.216 386 A C 2.498 179.960 177.584 -0.203 0.000 1.186 386 A CA 2.078 54.073 52.037 -0.070 0.000 0.620 386 A CB -1.491 17.450 19.000 -0.099 0.000 0.822 386 A HN 0.512 nan 8.150 nan 0.000 0.443 387 G N -0.321 108.163 108.800 -0.526 0.000 2.418 387 G HA2 -0.154 3.788 3.960 -0.031 0.000 0.217 387 G HA3 -0.154 3.788 3.960 -0.031 0.000 0.217 387 G C 1.550 176.172 174.900 -0.465 0.000 1.158 387 G CA 1.024 45.431 45.100 -1.155 0.000 0.771 387 G HN 0.426 nan 8.290 nan 0.000 0.545 388 L N 0.177 121.295 121.223 -0.175 0.000 2.093 388 L HA -0.028 4.293 4.340 -0.031 0.000 0.208 388 L C 2.507 179.416 176.870 0.066 0.000 1.085 388 L CA 1.452 56.316 54.840 0.040 0.000 0.755 388 L CB -0.389 41.781 42.059 0.184 0.000 0.904 388 L HN 0.228 nan 8.230 nan 0.000 0.435 389 D N 0.078 120.522 120.400 0.073 0.000 2.144 389 D HA -0.147 4.474 4.640 -0.031 0.000 0.199 389 D C 2.144 178.473 176.300 0.049 0.000 0.984 389 D CA 1.286 55.346 54.000 0.099 0.000 0.834 389 D CB 0.039 40.931 40.800 0.154 0.000 0.955 389 D HN 0.214 nan 8.370 nan 0.000 0.465 390 G N 0.157 108.959 108.800 0.003 0.000 2.418 390 G HA2 -0.210 3.731 3.960 -0.031 0.000 0.217 390 G HA3 -0.210 3.731 3.960 -0.031 0.000 0.217 390 G C 1.699 176.590 174.900 -0.015 0.000 1.158 390 G CA 0.775 45.862 45.100 -0.021 0.000 0.771 390 G HN 0.343 nan 8.290 nan 0.000 0.545 391 I N 0.175 120.758 120.570 0.022 0.000 2.193 391 I HA -0.084 4.067 4.170 -0.031 0.000 0.240 391 I C 2.785 178.878 176.117 -0.040 0.000 1.084 391 I CA 1.039 62.364 61.300 0.041 0.000 1.365 391 I CB -0.151 37.910 38.000 0.102 0.000 1.064 391 I HN 0.033 nan 8.210 nan 0.000 0.410 392 K N 0.648 121.043 120.400 -0.008 0.000 2.074 392 K HA -0.152 4.149 4.320 -0.031 0.000 0.209 392 K C 1.207 177.773 176.600 -0.057 0.000 1.048 392 K CA 1.315 57.594 56.287 -0.014 0.000 0.926 392 K CB -0.241 32.279 32.500 0.033 0.000 0.713 392 K HN 0.376 nan 8.250 nan 0.000 0.444 393 N N 0.884 119.538 118.700 -0.075 0.000 2.268 393 N HA 0.023 4.745 4.740 -0.031 0.000 0.204 393 N C -0.680 174.709 175.510 -0.202 0.000 1.124 393 N CA 0.143 53.128 53.050 -0.108 0.000 0.838 393 N CB 0.647 39.089 38.487 -0.074 0.000 0.994 393 N HN 0.077 nan 8.380 nan 0.000 0.489 394 K N 0.917 121.111 120.400 -0.343 0.000 3.177 394 K HA -0.171 4.130 4.320 -0.031 0.000 0.266 394 K C -0.348 175.992 176.600 -0.433 0.000 0.937 394 K CA 0.397 56.231 56.287 -0.754 0.000 0.702 394 K CB -1.495 30.646 32.500 -0.599 0.000 1.365 394 K HN 0.362 nan 8.250 nan 0.000 0.466 395 I N 1.873 122.311 120.570 -0.220 0.000 2.598 395 I HA -0.053 4.099 4.170 -0.031 0.000 0.284 395 I C 0.978 177.119 176.117 0.040 0.000 1.140 395 I CA 0.319 61.551 61.300 -0.112 0.000 1.420 395 I CB 0.360 38.268 38.000 -0.154 0.000 1.387 395 I HN 0.076 nan 8.210 nan 0.000 0.553 396 E N 8.581 128.795 120.200 0.022 0.000 2.167 396 E HA 0.322 4.653 4.350 -0.031 0.000 0.284 396 E C -2.048 174.571 176.600 0.031 0.000 1.016 396 E CA -1.741 54.700 56.400 0.068 0.000 0.817 396 E CB 0.867 30.600 29.700 0.054 0.000 1.080 396 E HN 0.363 nan 8.360 nan 0.000 0.397 397 P HA 0.097 nan 4.420 nan 0.000 0.274 397 P C -0.158 177.211 177.300 0.114 0.000 1.237 397 P CA -0.392 62.752 63.100 0.075 0.000 0.793 397 P CB 0.961 32.696 31.700 0.058 0.000 0.977 398 Q N 0.062 119.926 119.800 0.108 0.000 2.469 398 Q HA 0.213 4.534 4.340 -0.031 0.000 0.279 398 Q C 0.418 176.463 176.000 0.076 0.000 1.097 398 Q CA -0.075 55.772 55.803 0.074 0.000 0.951 398 Q CB 0.102 28.875 28.738 0.057 0.000 1.297 398 Q HN 0.587 nan 8.270 nan 0.000 0.465 399 A N 3.743 126.555 122.820 -0.013 0.000 2.567 399 A HA 0.149 4.450 4.320 -0.031 0.000 0.240 399 A C -1.939 175.506 177.584 -0.232 0.000 1.053 399 A CA -1.030 50.938 52.037 -0.115 0.000 0.755 399 A CB -0.518 18.411 19.000 -0.118 0.000 0.978 399 A HN 0.438 nan 8.150 nan 0.000 0.507 400 P HA 0.224 nan 4.420 nan 0.000 0.268 400 P C -0.767 176.299 177.300 -0.390 0.000 1.208 400 P CA -0.037 62.628 63.100 -0.724 0.000 0.777 400 P CB 0.571 31.514 31.700 -1.262 0.000 0.875 401 V N 2.345 122.105 119.914 -0.256 0.000 2.376 401 V HA 0.148 4.249 4.120 -0.031 0.000 0.287 401 V C 0.458 176.507 176.094 -0.075 0.000 1.015 401 V CA -0.060 62.161 62.300 -0.131 0.000 0.834 401 V CB 1.291 33.071 31.823 -0.072 0.000 1.001 401 V HN 0.415 nan 8.190 nan 0.000 0.428 402 D N 2.184 122.554 120.400 -0.049 0.000 2.366 402 D HA 0.130 4.751 4.640 -0.031 0.000 0.205 402 D C 0.691 176.993 176.300 0.003 0.000 1.022 402 D CA 0.597 54.597 54.000 0.001 0.000 0.868 402 D CB 0.551 41.370 40.800 0.033 0.000 0.953 402 D HN 0.485 nan 8.370 nan 0.000 0.514 403 K N 1.055 121.450 120.400 -0.008 0.000 2.098 403 K HA 0.194 4.496 4.320 -0.031 0.000 0.261 403 K C -0.066 176.534 176.600 0.001 0.000 0.987 403 K CA -0.778 55.508 56.287 -0.002 0.000 0.916 403 K CB 1.186 33.682 32.500 -0.006 0.000 1.039 403 K HN -0.159 nan 8.250 nan 0.000 0.455 414 A N 0.199 123.023 122.820 0.008 0.000 2.235 414 A HA 0.325 4.626 4.320 -0.031 0.000 0.208 414 A C 1.956 179.547 177.584 0.012 0.000 1.172 414 A CA 1.966 54.010 52.037 0.011 0.000 0.786 414 A CB -0.578 18.428 19.000 0.009 0.000 0.804 414 A HN 0.885 nan 8.150 nan 0.000 0.479 415 S N -0.420 115.286 115.700 0.010 0.000 2.387 415 S HA 0.071 4.523 4.470 -0.031 0.000 0.226 415 S C 0.696 175.304 174.600 0.014 0.000 1.026 415 S CA 0.314 58.519 58.200 0.009 0.000 0.972 415 S CB -0.340 62.861 63.200 0.003 0.000 0.814 415 S HN 0.484 nan 8.310 nan 0.000 0.477 416 I N 3.702 124.283 120.570 0.018 0.000 2.352 416 I HA 0.274 4.425 4.170 -0.031 0.000 0.290 416 I C -2.088 174.051 176.117 0.037 0.000 1.036 416 I CA -2.262 59.054 61.300 0.027 0.000 1.336 416 I CB 1.162 39.178 38.000 0.027 0.000 1.407 416 I HN 0.176 nan 8.210 nan 0.000 0.497 417 P HA 0.139 nan 4.420 nan 0.000 0.275 417 P C -1.170 176.169 177.300 0.064 0.000 1.228 417 P CA -0.401 62.729 63.100 0.050 0.000 0.786 417 P CB 0.776 32.505 31.700 0.050 0.000 0.927 418 Q N 0.336 120.176 119.800 0.066 0.000 2.297 418 Q HA 0.346 4.667 4.340 -0.031 0.000 0.268 418 Q C 0.137 176.194 176.000 0.096 0.000 1.045 418 Q CA -0.551 55.301 55.803 0.083 0.000 0.861 418 Q CB 1.366 30.150 28.738 0.078 0.000 1.344 418 Q HN 0.508 nan 8.270 nan 0.000 0.452 419 T N -0.979 113.649 114.554 0.123 0.000 2.918 419 T HA 0.323 4.655 4.350 -0.031 0.000 0.302 419 T C -2.241 172.539 174.700 0.134 0.000 1.045 419 T CA -1.275 60.913 62.100 0.147 0.000 1.114 419 T CB -0.002 68.981 68.868 0.192 0.000 0.965 419 T HN 0.218 nan 8.240 nan 0.000 0.540 420 P HA 0.144 nan 4.420 nan 0.000 0.269 420 P C 1.030 178.384 177.300 0.089 0.000 1.217 420 P CA -0.314 62.825 63.100 0.064 0.000 0.783 420 P CB 0.300 32.007 31.700 0.011 0.000 0.898 421 T N -3.302 111.272 114.554 0.034 0.000 3.054 421 T HA 0.162 4.493 4.350 -0.031 0.000 0.255 421 T C 0.331 175.013 174.700 -0.029 0.000 1.035 421 T CA 0.014 62.173 62.100 0.098 0.000 0.941 421 T CB -0.058 68.870 68.868 0.100 0.000 1.026 421 T HN 0.229 nan 8.240 nan 0.000 0.533 422 Q N 0.262 119.874 119.800 -0.314 0.000 2.397 422 Q HA 0.445 4.766 4.340 -0.031 0.000 0.275 422 Q C 0.368 175.872 176.000 -0.827 0.000 1.090 422 Q CA -0.718 54.819 55.803 -0.443 0.000 0.809 422 Q CB 2.470 31.094 28.738 -0.189 0.000 1.362 422 Q HN 0.134 nan 8.270 nan 0.000 0.431 423 L N 2.316 123.085 121.223 -0.758 0.000 2.079 423 L HA -0.232 4.089 4.340 -0.031 0.000 0.210 423 L C 2.017 178.746 176.870 -0.234 0.000 1.081 423 L CA 2.732 57.290 54.840 -0.471 0.000 0.752 423 L CB -0.564 41.444 42.059 -0.083 0.000 0.896 423 L HN 0.812 nan 8.230 nan 0.000 0.433 424 S N -1.607 113.988 115.700 -0.175 0.000 2.382 424 S HA -0.191 4.261 4.470 -0.031 0.000 0.228 424 S C 1.737 176.282 174.600 -0.092 0.000 1.027 424 S CA 1.139 59.277 58.200 -0.102 0.000 0.991 424 S CB -0.797 62.358 63.200 -0.075 0.000 0.823 424 S HN 0.512 nan 8.310 nan 0.000 0.469 425 D N 1.788 122.115 120.400 -0.123 0.000 2.097 425 D HA -0.087 4.534 4.640 -0.031 0.000 0.195 425 D C 2.330 178.592 176.300 -0.063 0.000 0.989 425 D CA 1.655 55.605 54.000 -0.084 0.000 0.827 425 D CB -0.704 40.044 40.800 -0.088 0.000 0.966 425 D HN 0.529 nan 8.370 nan 0.000 0.456 426 V N -0.549 119.305 119.914 -0.101 0.000 2.548 426 V HA -0.125 3.976 4.120 -0.031 0.000 0.249 426 V C 2.124 178.226 176.094 0.013 0.000 1.055 426 V CA 0.834 63.124 62.300 -0.017 0.000 1.065 426 V CB -0.418 31.426 31.823 0.034 0.000 0.681 426 V HN 0.011 nan 8.190 nan 0.000 0.462 427 I N 1.252 121.816 120.570 -0.011 0.000 2.252 427 I HA -0.131 4.021 4.170 -0.031 0.000 0.245 427 I C 2.379 178.511 176.117 0.024 0.000 1.102 427 I CA 1.832 63.140 61.300 0.013 0.000 1.385 427 I CB -1.335 36.661 38.000 -0.006 0.000 1.064 427 I HN 0.353 nan 8.210 nan 0.000 0.414 428 D N 0.785 121.191 120.400 0.010 0.000 2.104 428 D HA -0.160 4.461 4.640 -0.031 0.000 0.194 428 D C 2.279 178.607 176.300 0.047 0.000 0.994 428 D CA 0.983 54.997 54.000 0.023 0.000 0.830 428 D CB -0.203 40.602 40.800 0.008 0.000 0.959 428 D HN 0.218 nan 8.370 nan 0.000 0.452 429 R N 0.265 120.791 120.500 0.045 0.000 2.120 429 R HA -0.066 4.255 4.340 -0.031 0.000 0.234 429 R C 2.332 178.696 176.300 0.108 0.000 1.123 429 R CA 0.224 56.363 56.100 0.065 0.000 0.975 429 R CB -1.020 29.313 30.300 0.054 0.000 0.866 429 R HN 0.252 nan 8.270 nan 0.000 0.446 430 L N 1.664 122.951 121.223 0.107 0.000 2.046 430 L HA -0.130 4.192 4.340 -0.031 0.000 0.208 430 L C 2.291 179.285 176.870 0.206 0.000 1.077 430 L CA 1.858 56.780 54.840 0.136 0.000 0.747 430 L CB -0.495 41.599 42.059 0.058 0.000 0.896 430 L HN 0.191 nan 8.230 nan 0.000 0.432 431 E N -0.687 119.604 120.200 0.152 0.000 2.077 431 E HA -0.224 4.108 4.350 -0.031 0.000 0.193 431 E C 1.989 178.744 176.600 0.258 0.000 0.989 431 E CA 1.120 57.631 56.400 0.184 0.000 0.800 431 E CB -0.153 29.605 29.700 0.096 0.000 0.746 431 E HN 0.624 nan 8.360 nan 0.000 0.452 432 A N 0.343 123.259 122.820 0.161 0.000 2.067 432 A HA -0.064 4.237 4.320 -0.031 0.000 0.217 432 A C 0.677 178.304 177.584 0.071 0.000 1.156 432 A CA 1.146 53.243 52.037 0.101 0.000 0.683 432 A CB 0.194 19.234 19.000 0.067 0.000 0.808 432 A HN 0.309 nan 8.150 nan 0.000 0.455 433 D N -1.083 119.391 120.400 0.124 0.000 2.668 433 D HA 0.128 4.750 4.640 -0.031 0.000 0.247 433 D C 0.030 176.453 176.300 0.206 0.000 1.268 433 D CA -0.429 53.638 54.000 0.113 0.000 0.842 433 D CB -0.014 40.873 40.800 0.145 0.000 1.399 433 D HN 0.433 nan 8.370 nan 0.000 0.530 434 H N 1.436 120.553 119.070 0.077 0.000 2.916 434 H HA 0.207 4.745 4.556 -0.031 0.000 0.262 434 H C 1.069 176.291 175.328 -0.176 0.000 1.178 434 H CA -0.127 55.858 56.048 -0.105 0.000 1.090 434 H CB 0.302 29.992 29.762 -0.120 0.000 1.657 434 H HN 0.333 nan 8.280 nan 0.000 0.601 435 E N 2.764 122.859 120.200 -0.175 0.000 2.085 435 E HA -0.251 4.080 4.350 -0.031 0.000 0.194 435 E C 1.964 178.521 176.600 -0.071 0.000 0.994 435 E CA 2.087 58.423 56.400 -0.106 0.000 0.801 435 E CB -0.788 28.888 29.700 -0.039 0.000 0.743 435 E HN 0.689 nan 8.360 nan 0.000 0.453 436 Y N -0.268 119.927 120.300 -0.175 0.000 2.333 436 Y HA -0.018 4.514 4.550 -0.031 0.000 0.290 436 Y C 1.821 177.586 175.900 -0.225 0.000 1.144 436 Y CA 1.005 58.968 58.100 -0.228 0.000 1.228 436 Y CB -0.470 37.704 38.460 -0.477 0.000 0.985 436 Y HN 0.027 nan 8.280 nan 0.000 0.542 437 L N 0.723 121.423 121.223 -0.871 0.000 2.341 437 L HA -0.049 4.272 4.340 -0.031 0.000 0.214 437 L C 2.384 179.092 176.870 -0.269 0.000 1.115 437 L CA 1.360 55.751 54.840 -0.748 0.000 0.820 437 L CB -0.558 40.813 42.059 -1.146 0.000 0.944 437 L HN 0.452 nan 8.230 nan 0.000 0.452 438 T N -4.319 110.117 114.554 -0.195 0.000 3.081 438 T HA 0.044 4.375 4.350 -0.031 0.000 0.255 438 T C 0.803 175.413 174.700 -0.149 0.000 1.113 438 T CA -0.250 61.794 62.100 -0.094 0.000 1.082 438 T CB -0.157 68.696 68.868 -0.024 0.000 0.939 438 T HN 0.032 nan 8.240 nan 0.000 0.506 439 E N 1.754 121.829 120.200 -0.209 0.000 2.608 439 E HA 0.226 4.557 4.350 -0.031 0.000 0.259 439 E C 1.464 177.746 176.600 -0.529 0.000 0.951 439 E CA 1.088 57.322 56.400 -0.277 0.000 0.945 439 E CB 0.048 29.597 29.700 -0.253 0.000 0.916 439 E HN 0.607 nan 8.360 nan 0.000 0.477 440 G N 2.899 111.527 108.800 -0.287 0.000 2.166 440 G HA2 -0.329 3.613 3.960 -0.031 0.000 0.260 440 G HA3 -0.329 3.613 3.960 -0.031 0.000 0.260 440 G C 0.929 175.745 174.900 -0.141 0.000 0.986 440 G CA 0.639 45.634 45.100 -0.175 0.000 0.683 440 G HN 1.245 nan 8.290 nan 0.000 0.527 441 G N -2.273 106.442 108.800 -0.141 0.000 2.179 441 G HA2 -0.159 3.783 3.960 -0.031 0.000 0.257 441 G HA3 -0.159 3.783 3.960 -0.031 0.000 0.257 441 G C 1.316 176.137 174.900 -0.133 0.000 1.010 441 G CA 1.148 46.188 45.100 -0.099 0.000 0.736 441 G HN 1.458 nan 8.290 nan 0.000 0.513 442 V N -0.966 118.838 119.914 -0.184 0.000 2.237 442 V HA 0.119 4.221 4.120 -0.031 0.000 0.245 442 V C 1.567 177.483 176.094 -0.296 0.000 1.046 442 V CA 1.846 64.019 62.300 -0.212 0.000 1.007 442 V CB -0.422 31.288 31.823 -0.188 0.000 0.638 442 V HN 0.350 nan 8.190 nan 0.000 0.445 443 F N 0.173 119.968 119.950 -0.258 0.000 2.397 443 F HA 0.486 4.994 4.527 -0.031 0.000 0.331 443 F C 0.675 176.371 175.800 -0.174 0.000 1.090 443 F CA -0.577 57.276 58.000 -0.244 0.000 1.065 443 F CB 1.363 40.181 39.000 -0.304 0.000 1.184 443 F HN 0.017 nan 8.300 nan 0.000 0.499 444 T N -1.506 113.065 114.554 0.030 0.000 2.925 444 T HA 0.268 4.599 4.350 -0.031 0.000 0.285 444 T C 0.784 175.506 174.700 0.036 0.000 1.021 444 T CA -0.941 61.167 62.100 0.013 0.000 1.042 444 T CB 1.298 70.155 68.868 -0.019 0.000 1.037 444 T HN 0.444 nan 8.240 nan 0.000 0.481 445 N N 1.326 120.051 118.700 0.042 0.000 2.137 445 N HA -0.167 4.555 4.740 -0.031 0.000 0.190 445 N C 1.473 176.987 175.510 0.008 0.000 1.017 445 N CA 1.875 54.947 53.050 0.036 0.000 0.859 445 N CB -0.588 37.947 38.487 0.080 0.000 1.002 445 N HN 0.948 nan 8.380 nan 0.000 0.428 446 D N 0.582 120.995 120.400 0.022 0.000 2.106 446 D HA -0.169 4.453 4.640 -0.031 0.000 0.191 446 D C 2.041 178.362 176.300 0.034 0.000 0.997 446 D CA 0.903 54.917 54.000 0.025 0.000 0.834 446 D CB -0.275 40.542 40.800 0.029 0.000 0.956 446 D HN 0.157 nan 8.370 nan 0.000 0.448 447 L N -0.013 121.231 121.223 0.035 0.000 2.046 447 L HA 0.000 4.322 4.340 -0.031 0.000 0.208 447 L C 2.270 179.227 176.870 0.145 0.000 1.077 447 L CA 1.456 56.340 54.840 0.074 0.000 0.747 447 L CB -0.459 41.622 42.059 0.036 0.000 0.896 447 L HN 0.235 nan 8.230 nan 0.000 0.432 448 I N -0.438 120.184 120.570 0.087 0.000 2.226 448 I HA -0.283 3.868 4.170 -0.031 0.000 0.245 448 I C 2.385 178.530 176.117 0.047 0.000 1.100 448 I CA 1.472 62.803 61.300 0.051 0.000 1.374 448 I CB -0.277 37.606 38.000 -0.195 0.000 1.057 448 I HN 0.332 nan 8.210 nan 0.000 0.413 449 E N 0.019 120.214 120.200 -0.008 0.000 2.110 449 E HA -0.184 4.148 4.350 -0.031 0.000 0.193 449 E C 2.113 178.755 176.600 0.071 0.000 0.988 449 E CA 1.805 58.212 56.400 0.012 0.000 0.804 449 E CB -0.067 29.634 29.700 0.002 0.000 0.745 449 E HN 0.448 nan 8.360 nan 0.000 0.458 450 T N 0.512 115.126 114.554 0.100 0.000 2.708 450 T HA -0.188 4.144 4.350 -0.031 0.000 0.266 450 T C 1.248 176.066 174.700 0.197 0.000 1.037 450 T CA 0.940 63.110 62.100 0.116 0.000 1.146 450 T CB -0.329 68.600 68.868 0.102 0.000 0.865 450 T HN 0.415 nan 8.240 nan 0.000 0.435 451 W N 1.654 122.983 121.300 0.047 0.000 2.358 451 W HA -0.102 4.540 4.660 -0.030 0.000 0.303 451 W C 1.828 178.377 176.519 0.050 0.000 1.208 451 W CA 0.926 58.303 57.345 0.054 0.000 1.274 451 W CB -0.501 28.998 29.460 0.065 0.000 1.138 451 W HN 0.250 nan 8.180 nan 0.000 0.515 452 I N 0.293 120.983 120.570 0.199 0.000 2.179 452 I HA -0.337 3.814 4.170 -0.031 0.000 0.242 452 I C 2.769 178.899 176.117 0.021 0.000 1.088 452 I CA 1.552 62.898 61.300 0.076 0.000 1.357 452 I CB -0.885 37.152 38.000 0.060 0.000 1.051 452 I HN -0.199 nan 8.210 nan 0.000 0.409 453 S N 0.332 116.057 115.700 0.041 0.000 2.353 453 S HA -0.225 4.227 4.470 -0.031 0.000 0.222 453 S C 1.946 176.549 174.600 0.005 0.000 1.035 453 S CA 1.591 59.801 58.200 0.017 0.000 1.025 453 S CB -0.420 62.797 63.200 0.027 0.000 0.902 453 S HN 0.404 nan 8.310 nan 0.000 0.440 454 F N 2.407 122.281 119.950 -0.127 0.000 2.095 454 F HA -0.165 4.343 4.527 -0.031 0.000 0.298 454 F C 2.207 177.878 175.800 -0.216 0.000 1.104 454 F CA 1.523 59.420 58.000 -0.170 0.000 1.232 454 F CB -0.104 38.768 39.000 -0.212 0.000 0.987 454 F HN 0.034 nan 8.300 nan 0.000 0.475 455 K N 0.263 120.614 120.400 -0.081 0.000 2.097 455 K HA -0.099 4.202 4.320 -0.031 0.000 0.205 455 K C 2.200 178.712 176.600 -0.148 0.000 1.050 455 K CA 1.215 57.406 56.287 -0.160 0.000 0.938 455 K CB -0.487 31.888 32.500 -0.208 0.000 0.718 455 K HN 0.343 nan 8.250 nan 0.000 0.442 456 R N 0.908 121.340 120.500 -0.114 0.000 2.066 456 R HA -0.091 4.231 4.340 -0.031 0.000 0.232 456 R C 2.209 178.438 176.300 -0.119 0.000 1.131 456 R CA 1.461 57.504 56.100 -0.095 0.000 0.955 456 R CB -0.044 30.219 30.300 -0.061 0.000 0.851 456 R HN 0.294 nan 8.270 nan 0.000 0.432 457 E N -0.396 119.713 120.200 -0.152 0.000 2.170 457 E HA -0.039 4.292 4.350 -0.031 0.000 0.191 457 E C 1.206 177.671 176.600 -0.224 0.000 0.981 457 E CA 0.850 57.153 56.400 -0.162 0.000 0.830 457 E CB 0.166 29.779 29.700 -0.145 0.000 0.775 457 E HN 0.417 nan 8.360 nan 0.000 0.470 458 N N -0.442 118.044 118.700 -0.358 0.000 2.322 458 N HA 0.032 4.753 4.740 -0.031 0.000 0.181 458 N C 1.091 176.423 175.510 -0.297 0.000 1.088 458 N CA 0.288 53.086 53.050 -0.421 0.000 0.885 458 N CB 0.551 38.536 38.487 -0.838 0.000 1.013 458 N HN 0.054 nan 8.380 nan 0.000 0.472 459 E N 0.362 120.420 120.200 -0.238 0.000 2.756 459 E HA 0.197 4.529 4.350 -0.031 0.000 0.192 459 E C 1.475 178.015 176.600 -0.100 0.000 1.022 459 E CA -0.156 56.154 56.400 -0.150 0.000 1.224 459 E CB 0.315 29.940 29.700 -0.125 0.000 1.252 459 E HN 0.030 nan 8.360 nan 0.000 0.494 460 I N 2.082 122.596 120.570 -0.093 0.000 2.127 460 I HA -0.254 3.897 4.170 -0.031 0.000 0.241 460 I C 2.711 178.794 176.117 -0.057 0.000 1.075 460 I CA 1.311 62.572 61.300 -0.065 0.000 1.334 460 I CB -0.109 37.852 38.000 -0.065 0.000 1.040 460 I HN 0.165 nan 8.210 nan 0.000 0.405 461 E N 1.077 121.236 120.200 -0.068 0.000 2.047 461 E HA -0.187 4.144 4.350 -0.031 0.000 0.191 461 E C -0.383 176.188 176.600 -0.049 0.000 0.987 461 E CA 1.595 57.962 56.400 -0.055 0.000 0.799 461 E CB -1.072 28.592 29.700 -0.060 0.000 0.752 461 E HN 0.273 nan 8.360 nan 0.000 0.449 462 P HA -0.119 nan 4.420 nan 0.000 0.216 462 P C 1.680 178.958 177.300 -0.036 0.000 1.150 462 P CA 0.965 64.032 63.100 -0.054 0.000 0.837 462 P CB 0.034 31.688 31.700 -0.077 0.000 0.786 463 V N -0.472 119.419 119.914 -0.038 0.000 2.323 463 V HA -0.235 3.867 4.120 -0.031 0.000 0.244 463 V C 2.145 178.244 176.094 0.008 0.000 1.041 463 V CA 2.038 64.327 62.300 -0.018 0.000 1.025 463 V CB -1.470 30.342 31.823 -0.018 0.000 0.656 463 V HN 0.093 nan 8.190 nan 0.000 0.451 464 N N 0.333 119.034 118.700 0.001 0.000 2.094 464 N HA -0.193 4.529 4.740 -0.031 0.000 0.191 464 N C 1.638 177.159 175.510 0.018 0.000 1.023 464 N CA 1.978 55.034 53.050 0.010 0.000 0.857 464 N CB -0.267 38.216 38.487 -0.007 0.000 1.013 464 N HN 0.719 nan 8.380 nan 0.000 0.426 465 I N -2.597 117.979 120.570 0.010 0.000 3.251 465 I HA 0.099 4.251 4.170 -0.031 0.000 0.277 465 I C -0.156 175.982 176.117 0.035 0.000 1.268 465 I CA 0.344 61.653 61.300 0.015 0.000 1.449 465 I CB 0.084 38.086 38.000 0.003 0.000 1.083 465 I HN -0.091 nan 8.210 nan 0.000 0.464 466 R N 2.705 123.231 120.500 0.044 0.000 2.229 466 R HA 0.439 4.760 4.340 -0.031 0.000 0.328 466 R C -2.320 174.047 176.300 0.112 0.000 1.009 466 R CA -1.804 54.336 56.100 0.067 0.000 0.864 466 R CB 0.464 30.789 30.300 0.042 0.000 1.085 466 R HN 0.047 nan 8.270 nan 0.000 0.453 467 P HA -0.120 nan 4.420 nan 0.000 0.264 467 P C -0.750 176.724 177.300 0.290 0.000 1.183 467 P CA 0.329 63.571 63.100 0.237 0.000 0.763 467 P CB 0.410 32.313 31.700 0.337 0.000 0.807 468 H N 5.151 124.344 119.070 0.205 0.000 2.548 468 H HA 0.132 4.670 4.556 -0.030 0.000 0.331 468 H C -1.611 173.895 175.328 0.297 0.000 1.093 468 H CA -1.937 54.230 56.048 0.198 0.000 1.367 468 H CB 1.011 30.863 29.762 0.151 0.000 1.455 468 H HN 0.244 nan 8.280 nan 0.000 0.519 469 P HA -0.198 nan 4.420 nan 0.000 0.216 469 P C 1.056 178.632 177.300 0.460 0.000 1.150 469 P CA 1.254 64.529 63.100 0.292 0.000 0.843 469 P CB -0.134 31.617 31.700 0.086 0.000 0.787 470 Y N 0.712 121.302 120.300 0.482 0.000 2.421 470 Y HA -0.134 4.396 4.550 -0.032 0.000 0.292 470 Y C 1.956 177.906 175.900 0.083 0.000 1.136 470 Y CA 1.256 59.483 58.100 0.210 0.000 1.255 470 Y CB -0.494 38.004 38.460 0.064 0.000 0.991 470 Y HN 0.051 nan 8.280 nan 0.000 0.552 471 E N -0.995 119.331 120.200 0.209 0.000 2.153 471 E HA -0.202 4.129 4.350 -0.031 0.000 0.194 471 E C 1.719 178.260 176.600 -0.098 0.000 0.988 471 E CA 1.251 57.670 56.400 0.032 0.000 0.811 471 E CB -0.326 29.481 29.700 0.179 0.000 0.746 471 E HN 0.484 nan 8.360 nan 0.000 0.466 472 F N 0.792 120.763 119.950 0.036 0.000 2.206 472 F HA -0.103 4.408 4.527 -0.026 0.000 0.298 472 F C 2.449 178.208 175.800 -0.069 0.000 1.090 472 F CA 0.842 58.872 58.000 0.050 0.000 1.323 472 F CB -0.306 38.731 39.000 0.061 0.000 1.028 472 F HN 0.012 nan 8.300 nan 0.000 0.492 473 A N 0.204 122.986 122.820 -0.063 0.000 1.902 473 A HA -0.138 4.164 4.320 -0.031 0.000 0.217 473 A C 2.177 179.542 177.584 -0.365 0.000 1.181 473 A CA 1.479 53.361 52.037 -0.259 0.000 0.623 473 A CB -1.024 17.679 19.000 -0.496 0.000 0.818 473 A HN 0.399 nan 8.150 nan 0.000 0.443 474 L N -2.833 118.032 121.223 -0.596 0.000 2.179 474 L HA -0.081 4.241 4.340 -0.031 0.000 0.208 474 L C 1.767 178.320 176.870 -0.528 0.000 1.096 474 L CA 1.035 55.416 54.840 -0.765 0.000 0.779 474 L CB -0.136 41.095 42.059 -1.381 0.000 0.922 474 L HN 0.530 nan 8.230 nan 0.000 0.443 475 Y N -4.333 115.916 120.300 -0.085 0.000 2.448 475 Y HA 0.063 4.595 4.550 -0.031 0.000 0.257 475 Y C 1.743 177.603 175.900 -0.067 0.000 1.089 475 Y CA -1.337 56.708 58.100 -0.091 0.000 1.245 475 Y CB -0.623 37.750 38.460 -0.145 0.000 1.282 475 Y HN -0.047 nan 8.280 nan 0.000 0.529 476 Y N 2.745 123.043 120.300 -0.005 0.000 2.193 476 Y HA -0.250 4.284 4.550 -0.028 0.000 0.285 476 Y C 1.556 177.472 175.900 0.026 0.000 1.166 476 Y CA 2.197 60.306 58.100 0.015 0.000 1.181 476 Y CB 0.070 38.589 38.460 0.099 0.000 0.976 476 Y HN 0.219 nan 8.280 nan 0.000 0.520 477 D N 0.118 120.605 120.400 0.145 0.000 2.427 477 D HA 0.059 4.681 4.640 -0.031 0.000 0.224 477 D C 0.513 176.823 176.300 0.017 0.000 1.157 477 D CA 0.373 54.416 54.000 0.072 0.000 0.828 477 D CB -1.270 39.615 40.800 0.142 0.000 0.974 477 D HN 0.214 nan 8.370 nan 0.000 0.498 478 V N 0.000 119.915 119.914 0.002 0.000 2.409 478 V HA 0.000 4.102 4.120 -0.031 0.000 0.244 478 V CA 0.000 62.301 62.300 0.002 0.000 1.235 478 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 478 V HN 0.000 nan 8.190 nan 0.000 0.556