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 1np3_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRVFYDKDCD LSIIQGKKVA IIGYGSQGHA HACNLKDSGV DVTVGLRSGS DATA SEQUENCE ATVAKAEAHG LKVADVKTAV AAADVVMILT PDEFQGRLYK EEIEPNLKKG DATA SEQUENCE ATLAFAHGFS IHYNQVVPRA DLDVIMIAPK APGHTVRSEF VKGGGIPDLI DATA SEQUENCE AIYQDASGNA KNVALSYACG VGGGRTGIIE TTFKDETETD LFGEQAVLCG DATA SEQUENCE GCVELVKAGF ETLVEAGYAP EMAYFECLHE LKLIVDLMYE GGIANMNYSI DATA SEQUENCE SNNAEYGEYV TGPEVINAES RAAMRNALKR IQDGEYAKMF ITEGAANYPS DATA SEQUENCE MTAYRRNNAA HPIEQIGEKL RAMMPWI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 R N 3.919 124.402 120.500 -0.029 0.000 2.215 2 R HA 0.691 5.030 4.340 -0.001 0.000 0.336 2 R C -1.501 174.725 176.300 -0.124 0.000 0.996 2 R CA -0.373 55.669 56.100 -0.098 0.000 0.847 2 R CB 0.887 31.171 30.300 -0.027 0.000 1.127 2 R HN 0.476 nan 8.270 nan 0.000 0.465 3 V N 2.116 121.884 119.914 -0.243 0.000 2.459 3 V HA 0.704 4.823 4.120 -0.001 0.000 0.295 3 V C -0.779 175.038 176.094 -0.462 0.000 1.029 3 V CA -0.844 61.303 62.300 -0.255 0.000 0.874 3 V CB 1.226 32.913 31.823 -0.226 0.000 0.985 3 V HN 0.477 nan 8.190 nan 0.000 0.438 4 F N 3.590 123.354 119.950 -0.311 0.000 2.523 4 F HA 0.880 5.407 4.527 -0.001 0.000 0.329 4 F C -0.187 175.342 175.800 -0.451 0.000 1.061 4 F CA -0.642 57.238 58.000 -0.200 0.000 0.967 4 F CB 1.786 40.740 39.000 -0.076 0.000 1.218 4 F HN 0.545 nan 8.300 nan 0.000 0.480 5 Y N -0.836 119.583 120.300 0.199 0.000 2.805 5 Y HA 0.243 4.792 4.550 -0.001 0.000 0.323 5 Y C 0.909 176.874 175.900 0.109 0.000 1.279 5 Y CA -1.053 57.118 58.100 0.117 0.000 1.103 5 Y CB 0.490 38.987 38.460 0.061 0.000 1.324 5 Y HN 0.423 nan 8.280 nan 0.000 0.498 6 D N 0.166 120.722 120.400 0.260 0.000 2.158 6 D HA -0.162 4.477 4.640 -0.001 0.000 0.197 6 D C 1.391 177.774 176.300 0.139 0.000 0.995 6 D CA 1.700 55.794 54.000 0.157 0.000 0.846 6 D CB 0.034 40.903 40.800 0.115 0.000 0.941 6 D HN 0.536 nan 8.370 nan 0.000 0.456 7 K N 0.484 120.974 120.400 0.151 0.000 2.103 7 K HA -0.116 4.204 4.320 -0.001 0.000 0.207 7 K C 1.270 177.948 176.600 0.130 0.000 1.048 7 K CA 1.033 57.387 56.287 0.111 0.000 0.930 7 K CB 0.047 32.598 32.500 0.087 0.000 0.716 7 K HN 0.198 nan 8.250 nan 0.000 0.444 8 D N -0.104 120.410 120.400 0.190 0.000 2.340 8 D HA 0.010 4.649 4.640 -0.001 0.000 0.220 8 D C 0.345 176.744 176.300 0.165 0.000 1.039 8 D CA 0.353 54.483 54.000 0.217 0.000 0.866 8 D CB 0.061 41.090 40.800 0.380 0.000 0.913 8 D HN 0.139 nan 8.370 nan 0.000 0.523 9 C N 0.742 120.118 119.300 0.126 0.000 2.397 9 C HA 0.394 4.853 4.460 -0.001 0.000 0.343 9 C C 0.300 175.328 174.990 0.063 0.000 1.188 9 C CA -0.995 58.071 59.018 0.080 0.000 1.992 9 C CB 2.008 29.792 27.740 0.073 0.000 2.358 9 C HN 0.125 nan 8.230 nan 0.000 0.518 10 D N 1.338 121.766 120.400 0.047 0.000 2.438 10 D HA 0.197 4.836 4.640 -0.001 0.000 0.257 10 D C 0.439 176.760 176.300 0.035 0.000 1.148 10 D CA -0.400 53.624 54.000 0.040 0.000 0.902 10 D CB 0.949 41.770 40.800 0.035 0.000 1.062 10 D HN 0.430 nan 8.370 nan 0.000 0.518 11 L N 3.694 124.938 121.223 0.035 0.000 2.265 11 L HA -0.129 4.210 4.340 -0.001 0.000 0.215 11 L C 2.132 179.016 176.870 0.023 0.000 1.117 11 L CA 1.917 56.774 54.840 0.029 0.000 0.782 11 L CB -0.567 41.511 42.059 0.031 0.000 0.914 11 L HN 0.433 nan 8.230 nan 0.000 0.441 12 S N -1.208 114.506 115.700 0.024 0.000 2.442 12 S HA -0.169 4.300 4.470 -0.001 0.000 0.236 12 S C 1.988 176.602 174.600 0.023 0.000 1.007 12 S CA 1.213 59.426 58.200 0.022 0.000 0.965 12 S CB -0.818 62.395 63.200 0.021 0.000 0.773 12 S HN 0.523 nan 8.310 nan 0.000 0.504 13 I N 0.801 121.387 120.570 0.027 0.000 2.076 13 I HA -0.132 4.037 4.170 -0.001 0.000 0.237 13 I C 2.483 178.621 176.117 0.035 0.000 1.059 13 I CA 1.513 62.831 61.300 0.031 0.000 1.317 13 I CB -0.437 37.584 38.000 0.034 0.000 1.037 13 I HN 0.316 nan 8.210 nan 0.000 0.398 14 I N 0.701 121.294 120.570 0.038 0.000 2.493 14 I HA -0.258 3.912 4.170 -0.001 0.000 0.254 14 I C 2.418 178.546 176.117 0.019 0.000 1.160 14 I CA 1.572 62.897 61.300 0.042 0.000 1.445 14 I CB -0.460 37.560 38.000 0.034 0.000 1.086 14 I HN 0.234 nan 8.210 nan 0.000 0.433 15 Q N -0.119 119.689 119.800 0.012 0.000 2.224 15 Q HA -0.053 4.286 4.340 -0.001 0.000 0.203 15 Q C 1.745 177.753 176.000 0.014 0.000 0.970 15 Q CA 1.207 57.015 55.803 0.008 0.000 0.865 15 Q CB -0.367 28.377 28.738 0.010 0.000 0.922 15 Q HN 0.632 nan 8.270 nan 0.000 0.445 16 G N 0.358 109.170 108.800 0.020 0.000 3.314 16 G HA2 0.032 3.991 3.960 -0.001 0.000 0.238 16 G HA3 0.032 3.991 3.960 -0.001 0.000 0.238 16 G C 0.005 174.920 174.900 0.024 0.000 1.184 16 G CA -0.176 44.936 45.100 0.020 0.000 0.806 16 G HN -0.089 nan 8.290 nan 0.000 0.536 17 K N 0.702 121.120 120.400 0.029 0.000 2.324 17 K HA 0.311 4.630 4.320 -0.001 0.000 0.253 17 K C -0.847 175.774 176.600 0.036 0.000 0.932 17 K CA -0.843 55.466 56.287 0.037 0.000 0.799 17 K CB 2.710 35.242 32.500 0.053 0.000 1.154 17 K HN 0.049 nan 8.250 nan 0.000 0.425 18 K N 2.264 122.684 120.400 0.034 0.000 2.316 18 K HA 0.211 4.530 4.320 -0.001 0.000 0.289 18 K C -0.672 175.956 176.600 0.045 0.000 1.070 18 K CA -0.383 55.924 56.287 0.033 0.000 0.928 18 K CB 0.637 33.153 32.500 0.026 0.000 1.039 18 K HN 0.249 nan 8.250 nan 0.000 0.480 19 V N 3.530 123.475 119.914 0.051 0.000 2.427 19 V HA 0.526 4.645 4.120 -0.001 0.000 0.286 19 V C -0.221 175.913 176.094 0.067 0.000 1.034 19 V CA -0.849 61.497 62.300 0.078 0.000 0.893 19 V CB 1.312 33.197 31.823 0.103 0.000 0.982 19 V HN 0.903 nan 8.190 nan 0.000 0.452 20 A N 6.355 129.216 122.820 0.068 0.000 2.287 20 A HA 0.794 5.113 4.320 -0.001 0.000 0.317 20 A C -0.614 177.010 177.584 0.067 0.000 1.220 20 A CA -0.469 51.602 52.037 0.056 0.000 0.835 20 A CB 0.459 19.482 19.000 0.037 0.000 1.180 20 A HN 0.777 nan 8.150 nan 0.000 0.500 21 I N 4.054 124.672 120.570 0.080 0.000 2.307 21 I HA 0.260 4.429 4.170 -0.001 0.000 0.289 21 I C -0.557 175.610 176.117 0.084 0.000 1.021 21 I CA -0.192 61.162 61.300 0.090 0.000 1.224 21 I CB 1.092 39.173 38.000 0.135 0.000 1.376 21 I HN 0.523 nan 8.210 nan 0.000 0.470 22 I N 6.150 126.754 120.570 0.057 0.000 2.312 22 I HA 0.501 4.670 4.170 -0.001 0.000 0.291 22 I C 0.625 176.796 176.117 0.089 0.000 1.031 22 I CA -0.194 61.148 61.300 0.069 0.000 1.293 22 I CB 1.052 39.085 38.000 0.054 0.000 1.403 22 I HN 0.801 nan 8.210 nan 0.000 0.484 23 G N 5.054 113.927 108.800 0.123 0.000 3.225 23 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.686 23 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.686 23 G C -1.346 173.672 174.900 0.196 0.000 1.105 23 G CA -0.843 44.342 45.100 0.142 0.000 0.831 23 G HN 0.592 nan 8.290 nan 0.000 0.578 24 Y N 3.263 123.599 120.300 0.060 0.000 2.837 24 Y HA 0.577 5.126 4.550 -0.002 0.000 0.356 24 Y C 0.898 176.843 175.900 0.074 0.000 1.035 24 Y CA 0.275 58.418 58.100 0.071 0.000 1.165 24 Y CB 0.341 38.835 38.460 0.056 0.000 1.147 24 Y HN 0.896 nan 8.280 nan 0.000 0.628 25 G N 0.208 108.927 108.800 -0.135 0.000 3.039 25 G HA2 0.193 4.153 3.960 -0.001 0.000 0.159 25 G HA3 0.193 4.153 3.960 -0.001 0.000 0.159 25 G C 0.605 175.402 174.900 -0.171 0.000 1.284 25 G CA -0.099 44.928 45.100 -0.121 0.000 0.996 25 G HN 0.329 nan 8.290 nan 0.000 0.592 26 S N -0.162 115.504 115.700 -0.056 0.000 2.356 26 S HA -0.122 4.347 4.470 -0.001 0.000 0.223 26 S C 2.406 177.036 174.600 0.049 0.000 1.032 26 S CA 1.266 59.475 58.200 0.016 0.000 1.005 26 S CB -0.235 63.002 63.200 0.062 0.000 0.867 26 S HN 0.455 nan 8.310 nan 0.000 0.449 27 Q N 0.715 120.537 119.800 0.037 0.000 2.046 27 Q HA -0.033 4.306 4.340 -0.001 0.000 0.200 27 Q C 2.545 178.595 176.000 0.084 0.000 0.975 27 Q CA 1.596 57.453 55.803 0.090 0.000 0.836 27 Q CB -1.153 27.595 28.738 0.016 0.000 0.896 27 Q HN 0.595 nan 8.270 nan 0.000 0.428 28 G N 0.221 109.005 108.800 -0.026 0.000 2.476 28 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.218 28 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.218 28 G C 1.326 176.246 174.900 0.035 0.000 1.164 28 G CA 1.552 46.654 45.100 0.004 0.000 0.768 28 G HN 0.465 nan 8.290 nan 0.000 0.560 29 H N 1.361 120.243 119.070 -0.314 0.000 2.267 29 H HA 0.029 4.584 4.556 -0.001 0.000 0.297 29 H C 2.727 178.071 175.328 0.027 0.000 1.080 29 H CA 2.422 58.346 56.048 -0.206 0.000 1.278 29 H CB -0.637 28.952 29.762 -0.288 0.000 1.365 29 H HN 0.285 nan 8.280 nan 0.000 0.489 30 A N -0.023 122.729 122.820 -0.114 0.000 1.873 30 A HA -0.269 4.050 4.320 -0.001 0.000 0.218 30 A C 2.246 179.729 177.584 -0.169 0.000 1.193 30 A CA 2.145 54.074 52.037 -0.179 0.000 0.629 30 A CB -1.128 17.848 19.000 -0.039 0.000 0.826 30 A HN 0.701 nan 8.150 nan 0.000 0.447 31 H N -0.398 118.599 119.070 -0.122 0.000 2.321 31 H HA 0.046 4.601 4.556 -0.001 0.000 0.300 31 H C 2.494 177.740 175.328 -0.136 0.000 1.087 31 H CA 1.760 57.746 56.048 -0.102 0.000 1.319 31 H CB -0.394 29.395 29.762 0.045 0.000 1.379 31 H HN 0.519 nan 8.280 nan 0.000 0.501 32 A N 0.014 122.890 122.820 0.093 0.000 1.851 32 A HA -0.218 4.101 4.320 -0.001 0.000 0.216 32 A C 2.635 180.197 177.584 -0.035 0.000 1.195 32 A CA 1.792 53.874 52.037 0.074 0.000 0.622 32 A CB -1.172 17.968 19.000 0.233 0.000 0.831 32 A HN 0.567 nan 8.150 nan 0.000 0.444 33 C N -0.592 118.647 119.300 -0.102 0.000 2.429 33 C HA -0.076 4.383 4.460 -0.001 0.000 0.277 33 C C 2.661 177.509 174.990 -0.237 0.000 1.262 33 C CA 1.157 60.087 59.018 -0.146 0.000 1.733 33 C CB -1.669 25.923 27.740 -0.247 0.000 2.010 33 C HN 0.671 nan 8.230 nan 0.000 0.483 34 N N 1.058 119.495 118.700 -0.438 0.000 2.149 34 N HA -0.059 4.680 4.740 -0.001 0.000 0.188 34 N C 1.558 176.704 175.510 -0.607 0.000 1.019 34 N CA 1.100 53.617 53.050 -0.889 0.000 0.857 34 N CB -0.497 37.310 38.487 -1.133 0.000 0.997 34 N HN 0.488 nan 8.380 nan 0.000 0.426 35 L N 0.458 121.447 121.223 -0.390 0.000 2.109 35 L HA -0.074 4.265 4.340 -0.001 0.000 0.207 35 L C 2.354 179.139 176.870 -0.143 0.000 1.086 35 L CA 0.937 55.608 54.840 -0.281 0.000 0.760 35 L CB -0.258 41.637 42.059 -0.273 0.000 0.910 35 L HN 0.172 nan 8.230 nan 0.000 0.437 36 K N 0.258 120.598 120.400 -0.099 0.000 2.026 36 K HA -0.210 4.109 4.320 -0.001 0.000 0.208 36 K C 1.605 178.205 176.600 0.001 0.000 1.048 36 K CA 1.837 58.106 56.287 -0.031 0.000 0.929 36 K CB 0.010 32.506 32.500 -0.006 0.000 0.713 36 K HN 0.174 nan 8.250 nan 0.000 0.439 37 D N 0.145 120.559 120.400 0.022 0.000 2.265 37 D HA -0.087 4.552 4.640 -0.001 0.000 0.208 37 D C 1.362 177.745 176.300 0.139 0.000 0.977 37 D CA 0.934 55.009 54.000 0.125 0.000 0.871 37 D CB 0.011 41.004 40.800 0.321 0.000 0.925 37 D HN 0.087 nan 8.370 nan 0.000 0.485 38 S N -1.159 114.592 115.700 0.085 0.000 2.593 38 S HA 0.291 4.760 4.470 -0.001 0.000 0.217 38 S C 1.441 176.058 174.600 0.027 0.000 0.966 38 S CA 0.467 58.714 58.200 0.078 0.000 0.914 38 S CB 0.652 63.868 63.200 0.026 0.000 0.776 38 S HN 0.425 nan 8.310 nan 0.000 0.523 39 G N 0.975 109.785 108.800 0.018 0.000 2.132 39 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.234 39 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.234 39 G C -0.021 174.878 174.900 -0.002 0.000 0.989 39 G CA -0.065 45.041 45.100 0.011 0.000 0.676 39 G HN 0.394 nan 8.290 nan 0.000 0.522 40 V N 0.583 120.486 119.914 -0.019 0.000 2.481 40 V HA 0.502 4.621 4.120 -0.001 0.000 0.286 40 V C 0.334 176.422 176.094 -0.010 0.000 1.042 40 V CA -0.351 61.936 62.300 -0.023 0.000 0.928 40 V CB 1.855 33.644 31.823 -0.057 0.000 0.986 40 V HN 0.356 nan 8.190 nan 0.000 0.462 41 D N 4.021 124.422 120.400 0.002 0.000 2.374 41 D HA 0.295 4.934 4.640 -0.001 0.000 0.240 41 D C -0.425 175.882 176.300 0.013 0.000 1.229 41 D CA 0.167 54.172 54.000 0.008 0.000 0.895 41 D CB 0.709 41.516 40.800 0.012 0.000 1.046 41 D HN 0.232 nan 8.370 nan 0.000 0.498 42 V N 3.249 123.171 119.914 0.013 0.000 2.612 42 V HA 0.621 4.740 4.120 -0.001 0.000 0.301 42 V C 0.456 176.565 176.094 0.025 0.000 1.046 42 V CA -0.682 61.632 62.300 0.024 0.000 0.946 42 V CB 1.836 33.675 31.823 0.025 0.000 1.003 42 V HN 0.745 nan 8.190 nan 0.000 0.459 43 T N 0.471 115.043 114.554 0.031 0.000 2.949 43 T HA 0.599 4.948 4.350 -0.001 0.000 0.300 43 T C -0.902 173.814 174.700 0.027 0.000 0.988 43 T CA -0.602 61.510 62.100 0.019 0.000 0.993 43 T CB 1.172 70.048 68.868 0.014 0.000 0.984 43 T HN 0.279 nan 8.240 nan 0.000 0.442 44 V N 3.277 123.197 119.914 0.011 0.000 2.455 44 V HA 0.614 4.733 4.120 -0.001 0.000 0.273 44 V C 1.215 177.315 176.094 0.010 0.000 1.045 44 V CA -0.326 61.989 62.300 0.024 0.000 0.976 44 V CB 1.048 32.852 31.823 -0.032 0.000 0.993 44 V HN 1.139 nan 8.190 nan 0.000 0.475 45 G N 6.000 114.822 108.800 0.037 0.000 2.327 45 G HA2 0.628 4.587 3.960 -0.001 0.000 0.302 45 G HA3 0.628 4.587 3.960 -0.001 0.000 0.302 45 G C -0.829 174.094 174.900 0.038 0.000 1.113 45 G CA -0.294 44.823 45.100 0.028 0.000 0.921 45 G HN 0.572 nan 8.290 nan 0.000 0.425 46 L N 1.647 122.881 121.223 0.018 0.000 2.376 46 L HA 0.530 4.869 4.340 -0.001 0.000 0.258 46 L C 0.213 177.090 176.870 0.011 0.000 1.013 46 L CA -1.250 53.605 54.840 0.025 0.000 0.822 46 L CB 2.574 44.641 42.059 0.013 0.000 1.388 46 L HN 0.437 nan 8.230 nan 0.000 0.413 47 R N 0.935 121.443 120.500 0.014 0.000 2.449 47 R HA 0.154 4.493 4.340 -0.001 0.000 0.296 47 R C 0.140 176.437 176.300 -0.004 0.000 1.047 47 R CA -0.240 55.861 56.100 0.002 0.000 1.018 47 R CB 0.538 30.837 30.300 -0.001 0.000 0.962 47 R HN 0.686 nan 8.270 nan 0.000 0.428 48 S N 1.671 117.366 115.700 -0.009 0.000 2.552 48 S HA 0.217 4.686 4.470 -0.001 0.000 0.289 48 S C 1.276 175.869 174.600 -0.012 0.000 1.304 48 S CA 0.049 58.242 58.200 -0.012 0.000 1.063 48 S CB 1.170 64.363 63.200 -0.012 0.000 0.848 48 S HN 0.935 nan 8.310 nan 0.000 0.499 49 G N 2.103 110.895 108.800 -0.013 0.000 2.195 49 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.246 49 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.246 49 G C 0.257 175.152 174.900 -0.009 0.000 0.984 49 G CA 0.052 45.145 45.100 -0.012 0.000 0.633 49 G HN 1.003 nan 8.290 nan 0.000 0.525 50 S N 0.016 115.712 115.700 -0.007 0.000 2.600 50 S HA 0.569 5.038 4.470 -0.001 0.000 0.265 50 S C 1.711 176.310 174.600 -0.002 0.000 1.325 50 S CA 0.436 58.636 58.200 0.001 0.000 1.002 50 S CB 1.469 64.676 63.200 0.011 0.000 0.921 50 S HN 1.335 nan 8.310 nan 0.000 0.554 51 A N 1.175 123.999 122.820 0.006 0.000 2.016 51 A HA -0.017 4.302 4.320 -0.001 0.000 0.217 51 A C 2.152 179.739 177.584 0.005 0.000 1.162 51 A CA 1.386 53.424 52.037 0.003 0.000 0.662 51 A CB -1.128 17.876 19.000 0.007 0.000 0.812 51 A HN 0.871 nan 8.150 nan 0.000 0.450 52 T N -2.606 111.964 114.554 0.028 0.000 3.072 52 T HA -0.020 4.329 4.350 -0.001 0.000 0.266 52 T C 1.560 176.244 174.700 -0.027 0.000 1.127 52 T CA 1.115 63.251 62.100 0.060 0.000 1.107 52 T CB -0.470 68.492 68.868 0.157 0.000 0.910 52 T HN 0.044 nan 8.240 nan 0.000 0.513 53 V N 1.854 121.738 119.914 -0.051 0.000 2.407 53 V HA -0.091 4.028 4.120 -0.001 0.000 0.248 53 V C 3.214 179.230 176.094 -0.130 0.000 1.055 53 V CA 1.644 63.883 62.300 -0.101 0.000 1.049 53 V CB -1.407 30.379 31.823 -0.062 0.000 0.662 53 V HN 0.685 nan 8.190 nan 0.000 0.455 54 A N -0.337 122.428 122.820 -0.092 0.000 1.898 54 A HA -0.199 4.120 4.320 -0.001 0.000 0.216 54 A C 2.314 179.812 177.584 -0.144 0.000 1.181 54 A CA 1.754 53.736 52.037 -0.092 0.000 0.620 54 A CB -0.398 18.568 19.000 -0.056 0.000 0.819 54 A HN 0.517 nan 8.150 nan 0.000 0.442 55 K N -0.264 120.041 120.400 -0.158 0.000 2.032 55 K HA -0.110 4.209 4.320 -0.001 0.000 0.209 55 K C 2.356 178.655 176.600 -0.501 0.000 1.048 55 K CA 1.186 57.314 56.287 -0.266 0.000 0.927 55 K CB -0.360 32.087 32.500 -0.088 0.000 0.712 55 K HN 0.441 nan 8.250 nan 0.000 0.441 56 A N 1.907 124.411 122.820 -0.528 0.000 1.883 56 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 56 A C 1.942 179.337 177.584 -0.316 0.000 1.186 56 A CA 1.661 53.256 52.037 -0.736 0.000 0.624 56 A CB -0.457 17.968 19.000 -0.959 0.000 0.822 56 A HN 0.331 nan 8.150 nan 0.000 0.444 57 E N -0.231 119.834 120.200 -0.225 0.000 2.110 57 E HA -0.087 4.262 4.350 -0.001 0.000 0.193 57 E C 2.154 178.725 176.600 -0.047 0.000 0.988 57 E CA 0.842 57.179 56.400 -0.105 0.000 0.804 57 E CB -0.311 29.338 29.700 -0.085 0.000 0.745 57 E HN 0.610 nan 8.360 nan 0.000 0.458 58 A N 0.907 123.679 122.820 -0.081 0.000 2.178 58 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 58 A C 1.312 179.004 177.584 0.180 0.000 1.157 58 A CA 1.099 53.143 52.037 0.011 0.000 0.689 58 A CB -0.680 18.305 19.000 -0.026 0.000 0.787 58 A HN 0.342 nan 8.150 nan 0.000 0.465 59 H N -1.882 117.217 119.070 0.049 0.000 2.586 59 H HA 0.314 4.869 4.556 -0.001 0.000 0.273 59 H C 1.441 176.811 175.328 0.071 0.000 0.997 59 H CA -0.052 56.056 56.048 0.099 0.000 1.177 59 H CB 0.386 30.271 29.762 0.204 0.000 1.471 59 H HN 0.614 nan 8.280 nan 0.000 0.538 60 G N 1.306 110.192 108.800 0.144 0.000 2.147 60 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.244 60 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.244 60 G C -0.452 174.487 174.900 0.064 0.000 1.005 60 G CA -0.248 44.902 45.100 0.084 0.000 0.713 60 G HN 0.058 nan 8.290 nan 0.000 0.515 61 L N 0.359 121.613 121.223 0.051 0.000 2.309 61 L HA 0.532 4.871 4.340 -0.001 0.000 0.282 61 L C 0.746 177.600 176.870 -0.027 0.000 1.036 61 L CA -0.708 54.143 54.840 0.018 0.000 0.806 61 L CB 1.381 43.449 42.059 0.015 0.000 1.220 61 L HN 0.142 nan 8.230 nan 0.000 0.429 62 K N 1.815 122.207 120.400 -0.014 0.000 2.350 62 K HA 0.490 4.809 4.320 -0.001 0.000 0.279 62 K C -0.806 175.769 176.600 -0.042 0.000 1.027 62 K CA -0.215 56.059 56.287 -0.022 0.000 0.969 62 K CB 0.837 33.333 32.500 -0.006 0.000 0.954 62 K HN 0.280 nan 8.250 nan 0.000 0.474 63 V N 1.294 121.177 119.914 -0.050 0.000 2.876 63 V HA 0.832 4.952 4.120 -0.001 0.000 0.312 63 V C -0.625 175.447 176.094 -0.037 0.000 1.085 63 V CA -0.754 61.510 62.300 -0.061 0.000 0.945 63 V CB 1.746 33.510 31.823 -0.099 0.000 1.017 63 V HN 0.990 nan 8.190 nan 0.000 0.428 64 A N 1.853 124.657 122.820 -0.027 0.000 2.564 64 A HA 0.635 4.954 4.320 -0.001 0.000 0.291 64 A C -1.516 176.062 177.584 -0.010 0.000 1.102 64 A CA -0.747 51.280 52.037 -0.016 0.000 0.660 64 A CB 1.014 20.008 19.000 -0.010 0.000 1.283 64 A HN 0.686 nan 8.150 nan 0.000 0.430 65 D N 0.541 120.937 120.400 -0.008 0.000 2.443 65 D HA 0.129 4.768 4.640 -0.001 0.000 0.239 65 D C 1.610 177.911 176.300 0.001 0.000 1.136 65 D CA 0.451 54.449 54.000 -0.004 0.000 0.879 65 D CB 1.706 42.502 40.800 -0.006 0.000 1.195 65 D HN 0.490 nan 8.370 nan 0.000 0.443 66 V N 3.595 123.512 119.914 0.006 0.000 2.380 66 V HA -0.318 3.801 4.120 -0.001 0.000 0.251 66 V C 2.107 178.204 176.094 0.004 0.000 1.063 66 V CA 1.794 64.102 62.300 0.012 0.000 1.055 66 V CB -0.238 31.596 31.823 0.020 0.000 0.657 66 V HN 0.490 nan 8.190 nan 0.000 0.455 67 K N -0.355 120.043 120.400 -0.003 0.000 2.026 67 K HA -0.138 4.182 4.320 -0.001 0.000 0.208 67 K C 2.098 178.694 176.600 -0.006 0.000 1.048 67 K CA 2.116 58.397 56.287 -0.009 0.000 0.929 67 K CB -1.647 30.846 32.500 -0.012 0.000 0.713 67 K HN 0.529 nan 8.250 nan 0.000 0.439 68 T N 1.969 116.521 114.554 -0.004 0.000 2.708 68 T HA -0.072 4.277 4.350 -0.001 0.000 0.266 68 T C 2.168 176.869 174.700 0.002 0.000 1.037 68 T CA 1.774 63.873 62.100 -0.002 0.000 1.146 68 T CB -0.389 68.477 68.868 -0.003 0.000 0.865 68 T HN 0.429 nan 8.240 nan 0.000 0.435 69 A N 0.929 123.752 122.820 0.004 0.000 1.908 69 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 69 A C 2.590 180.182 177.584 0.013 0.000 1.181 69 A CA 1.512 53.555 52.037 0.010 0.000 0.627 69 A CB -1.046 17.963 19.000 0.015 0.000 0.818 69 A HN 0.359 nan 8.150 nan 0.000 0.445 70 V N -0.251 119.669 119.914 0.010 0.000 2.358 70 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 70 V C 3.057 179.155 176.094 0.007 0.000 1.047 70 V CA 1.748 64.054 62.300 0.009 0.000 1.035 70 V CB -1.245 30.579 31.823 0.003 0.000 0.658 70 V HN 0.623 nan 8.190 nan 0.000 0.452 71 A N 0.105 122.926 122.820 0.002 0.000 1.917 71 A HA -0.172 4.147 4.320 -0.001 0.000 0.219 71 A C 2.189 179.776 177.584 0.006 0.000 1.182 71 A CA 2.338 54.376 52.037 0.001 0.000 0.633 71 A CB -0.611 18.387 19.000 -0.002 0.000 0.819 71 A HN 0.639 nan 8.150 nan 0.000 0.448 72 A N -1.526 121.298 122.820 0.008 0.000 2.308 72 A HA 0.653 4.972 4.320 -0.001 0.000 0.217 72 A C 1.102 178.695 177.584 0.015 0.000 1.216 72 A CA 0.689 52.732 52.037 0.010 0.000 0.864 72 A CB -0.569 18.436 19.000 0.009 0.000 0.902 72 A HN 0.938 nan 8.150 nan 0.000 0.499 73 A N -0.290 122.541 122.820 0.018 0.000 2.293 73 A HA 0.526 4.845 4.320 -0.001 0.000 0.302 73 A C 0.236 177.836 177.584 0.027 0.000 1.119 73 A CA -0.278 51.774 52.037 0.025 0.000 0.823 73 A CB 0.486 19.504 19.000 0.029 0.000 1.097 73 A HN 0.251 nan 8.150 nan 0.000 0.491 74 D N -0.022 120.398 120.400 0.033 0.000 2.388 74 D HA 0.158 4.797 4.640 -0.001 0.000 0.208 74 D C -0.341 175.983 176.300 0.040 0.000 1.035 74 D CA 0.960 54.981 54.000 0.034 0.000 0.875 74 D CB 0.752 41.573 40.800 0.035 0.000 0.984 74 D HN 0.199 nan 8.370 nan 0.000 0.508 75 V N 1.776 121.720 119.914 0.049 0.000 2.525 75 V HA 0.280 4.399 4.120 -0.001 0.000 0.299 75 V C -0.371 175.749 176.094 0.044 0.000 1.034 75 V CA -0.766 61.566 62.300 0.053 0.000 0.863 75 V CB 2.750 34.633 31.823 0.101 0.000 0.999 75 V HN -0.250 nan 8.190 nan 0.000 0.423 76 V N 5.917 125.833 119.914 0.003 0.000 2.350 76 V HA 0.478 4.598 4.120 -0.001 0.000 0.285 76 V C -0.130 175.905 176.094 -0.097 0.000 1.014 76 V CA -0.443 61.846 62.300 -0.019 0.000 0.831 76 V CB 1.535 33.350 31.823 -0.014 0.000 1.000 76 V HN 0.883 nan 8.190 nan 0.000 0.433 77 M N 7.328 126.889 119.600 -0.065 0.000 2.080 77 M HA 0.557 5.036 4.480 -0.001 0.000 0.350 77 M C -0.855 175.357 176.300 -0.146 0.000 1.173 77 M CA -0.031 55.185 55.300 -0.140 0.000 1.052 77 M CB 0.605 33.193 32.600 -0.020 0.000 1.577 77 M HN 0.504 nan 8.290 nan 0.000 0.455 78 I N 6.969 127.379 120.570 -0.267 0.000 2.312 78 I HA 0.166 4.335 4.170 -0.001 0.000 0.291 78 I C -0.041 176.060 176.117 -0.027 0.000 1.031 78 I CA 0.008 61.229 61.300 -0.133 0.000 1.293 78 I CB 0.501 38.395 38.000 -0.177 0.000 1.403 78 I HN 0.759 nan 8.210 nan 0.000 0.484 79 L N 5.963 127.189 121.223 0.005 0.000 3.168 79 L HA 0.164 4.503 4.340 -0.001 0.000 0.277 79 L C 0.769 177.679 176.870 0.067 0.000 1.245 79 L CA -0.156 54.688 54.840 0.006 0.000 1.035 79 L CB 0.177 42.186 42.059 -0.084 0.000 1.399 79 L HN 0.642 nan 8.230 nan 0.000 0.580 80 T N -3.067 111.560 114.554 0.122 0.000 2.874 80 T HA 0.428 4.777 4.350 -0.001 0.000 0.281 80 T C -2.454 172.334 174.700 0.147 0.000 0.994 80 T CA -1.776 60.424 62.100 0.166 0.000 1.015 80 T CB 0.904 69.915 68.868 0.238 0.000 1.028 80 T HN -0.190 nan 8.240 nan 0.000 0.523 81 P HA 0.070 nan 4.420 nan 0.000 0.264 81 P C 0.530 177.826 177.300 -0.006 0.000 1.179 81 P CA -0.073 62.987 63.100 -0.066 0.000 0.763 81 P CB 0.347 31.823 31.700 -0.373 0.000 0.806 82 D N 2.424 122.845 120.400 0.035 0.000 2.126 82 D HA -0.219 4.420 4.640 -0.001 0.000 0.190 82 D C 1.602 178.011 176.300 0.181 0.000 1.001 82 D CA 1.491 55.582 54.000 0.152 0.000 0.841 82 D CB -0.318 40.497 40.800 0.026 0.000 0.949 82 D HN 0.611 nan 8.370 nan 0.000 0.446 83 E N 0.426 120.657 120.200 0.053 0.000 2.401 83 E HA -0.157 4.192 4.350 -0.001 0.000 0.199 83 E C 1.739 178.470 176.600 0.218 0.000 1.023 83 E CA 0.644 57.053 56.400 0.016 0.000 0.859 83 E CB -0.646 28.904 29.700 -0.249 0.000 0.780 83 E HN 0.462 nan 8.360 nan 0.000 0.523 84 F N 0.720 120.761 119.950 0.152 0.000 2.717 84 F HA 0.155 4.681 4.527 -0.001 0.000 0.295 84 F C 2.467 178.361 175.800 0.156 0.000 1.117 84 F CA -0.409 57.670 58.000 0.131 0.000 1.361 84 F CB 0.241 39.314 39.000 0.122 0.000 1.112 84 F HN -0.069 nan 8.300 nan 0.000 0.594 85 Q N 0.876 120.896 119.800 0.366 0.000 2.112 85 Q HA -0.163 4.176 4.340 -0.001 0.000 0.206 85 Q C 2.527 178.712 176.000 0.310 0.000 0.987 85 Q CA 1.592 57.594 55.803 0.332 0.000 0.858 85 Q CB -0.604 28.341 28.738 0.346 0.000 0.905 85 Q HN 0.514 nan 8.270 nan 0.000 0.420 86 G N 1.079 110.040 108.800 0.267 0.000 2.480 86 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.216 86 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.216 86 G C 1.348 176.390 174.900 0.237 0.000 1.200 86 G CA 0.981 46.221 45.100 0.234 0.000 0.782 86 G HN 0.226 nan 8.290 nan 0.000 0.554 87 R N -0.425 120.190 120.500 0.191 0.000 2.083 87 R HA -0.071 4.268 4.340 -0.001 0.000 0.237 87 R C 2.562 178.941 176.300 0.131 0.000 1.137 87 R CA 1.609 57.791 56.100 0.136 0.000 0.951 87 R CB -0.488 29.871 30.300 0.099 0.000 0.851 87 R HN 0.345 nan 8.270 nan 0.000 0.434 88 L N 0.238 121.558 121.223 0.163 0.000 2.012 88 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 88 L C 2.064 179.023 176.870 0.148 0.000 1.073 88 L CA 1.879 56.803 54.840 0.140 0.000 0.748 88 L CB -0.956 41.207 42.059 0.173 0.000 0.891 88 L HN 0.274 nan 8.230 nan 0.000 0.431 89 Y N 0.372 120.734 120.300 0.103 0.000 2.145 89 Y HA -0.267 4.282 4.550 -0.002 0.000 0.286 89 Y C 2.490 178.431 175.900 0.068 0.000 1.145 89 Y CA 2.288 60.444 58.100 0.094 0.000 1.148 89 Y CB -0.214 38.326 38.460 0.133 0.000 0.981 89 Y HN 0.191 nan 8.280 nan 0.000 0.507 90 K N -0.031 120.382 120.400 0.023 0.000 2.057 90 K HA -0.156 4.163 4.320 -0.001 0.000 0.206 90 K C 2.009 178.548 176.600 -0.102 0.000 1.050 90 K CA 1.954 58.194 56.287 -0.077 0.000 0.935 90 K CB -0.129 32.414 32.500 0.072 0.000 0.715 90 K HN 0.480 nan 8.250 nan 0.000 0.439 91 E N 0.106 120.282 120.200 -0.040 0.000 2.122 91 E HA -0.108 4.241 4.350 -0.001 0.000 0.190 91 E C 1.363 177.932 176.600 -0.052 0.000 0.977 91 E CA 0.884 57.262 56.400 -0.037 0.000 0.820 91 E CB 0.287 29.981 29.700 -0.010 0.000 0.770 91 E HN 0.352 nan 8.360 nan 0.000 0.462 92 E N -0.423 119.746 120.200 -0.052 0.000 2.453 92 E HA 0.149 4.498 4.350 -0.001 0.000 0.211 92 E C 1.784 178.346 176.600 -0.064 0.000 0.897 92 E CA -0.009 56.364 56.400 -0.044 0.000 1.063 92 E CB 0.681 30.374 29.700 -0.012 0.000 1.080 92 E HN 0.141 nan 8.360 nan 0.000 0.512 93 I N 0.995 121.500 120.570 -0.108 0.000 2.726 93 I HA -0.084 4.085 4.170 -0.001 0.000 0.243 93 I C 2.541 178.526 176.117 -0.220 0.000 1.082 93 I CA 0.317 61.549 61.300 -0.113 0.000 1.447 93 I CB -0.017 37.976 38.000 -0.011 0.000 1.250 93 I HN -0.032 nan 8.210 nan 0.000 0.453 94 E N 2.719 122.599 120.200 -0.533 0.000 2.065 94 E HA -0.217 4.133 4.350 -0.001 0.000 0.201 94 E C -0.762 175.708 176.600 -0.216 0.000 1.016 94 E CA 1.995 58.088 56.400 -0.512 0.000 0.818 94 E CB -1.421 27.777 29.700 -0.837 0.000 0.749 94 E HN 0.271 nan 8.360 nan 0.000 0.453 95 P HA -0.031 nan 4.420 nan 0.000 0.244 95 P C 0.150 177.412 177.300 -0.065 0.000 1.211 95 P CA 0.848 63.890 63.100 -0.096 0.000 0.760 95 P CB 0.004 31.654 31.700 -0.083 0.000 0.961 96 N N -1.337 117.324 118.700 -0.066 0.000 2.113 96 N HA 0.071 4.810 4.740 -0.001 0.000 0.223 96 N C 0.100 175.596 175.510 -0.023 0.000 1.310 96 N CA -0.252 52.776 53.050 -0.037 0.000 0.896 96 N CB 0.326 38.794 38.487 -0.032 0.000 1.097 96 N HN 0.098 nan 8.380 nan 0.000 0.507 97 L N 4.123 125.330 121.223 -0.027 0.000 2.456 97 L HA 0.114 4.454 4.340 -0.001 0.000 0.277 97 L C 0.826 177.702 176.870 0.009 0.000 1.124 97 L CA -0.338 54.504 54.840 0.003 0.000 0.880 97 L CB -0.012 42.062 42.059 0.025 0.000 1.192 97 L HN 0.083 nan 8.230 nan 0.000 0.463 98 K N 4.211 124.619 120.400 0.012 0.000 2.344 98 K HA 0.110 4.429 4.320 -0.001 0.000 0.260 98 K C -0.299 176.313 176.600 0.020 0.000 0.988 98 K CA -0.499 55.796 56.287 0.013 0.000 0.909 98 K CB 0.302 32.810 32.500 0.013 0.000 0.968 98 K HN 0.270 nan 8.250 nan 0.000 0.505 99 K N 0.404 120.814 120.400 0.018 0.000 2.382 99 K HA 0.052 4.371 4.320 -0.001 0.000 0.275 99 K C 1.025 177.639 176.600 0.023 0.000 1.009 99 K CA 0.995 57.294 56.287 0.021 0.000 0.970 99 K CB 0.312 32.821 32.500 0.016 0.000 0.934 99 K HN 1.017 nan 8.250 nan 0.000 0.479 100 G N 0.630 109.445 108.800 0.026 0.000 2.175 100 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.265 100 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.265 100 G C 0.444 175.361 174.900 0.029 0.000 0.979 100 G CA 0.586 45.701 45.100 0.024 0.000 0.663 100 G HN 0.886 nan 8.290 nan 0.000 0.533 101 A N -0.647 122.193 122.820 0.034 0.000 2.366 101 A HA 0.679 4.998 4.320 -0.001 0.000 0.250 101 A C 0.706 178.314 177.584 0.040 0.000 1.099 101 A CA 1.148 53.207 52.037 0.036 0.000 0.794 101 A CB 0.431 19.454 19.000 0.037 0.000 1.056 101 A HN 0.752 nan 8.150 nan 0.000 0.499 102 T N 1.147 115.722 114.554 0.035 0.000 2.771 102 T HA 0.466 4.815 4.350 -0.001 0.000 0.281 102 T C -0.724 173.983 174.700 0.012 0.000 0.982 102 T CA -0.089 62.029 62.100 0.030 0.000 0.978 102 T CB 0.678 69.562 68.868 0.027 0.000 0.930 102 T HN 0.469 nan 8.240 nan 0.000 0.447 103 L N 4.081 125.314 121.223 0.016 0.000 2.287 103 L HA 0.802 5.141 4.340 -0.001 0.000 0.287 103 L C -0.314 176.494 176.870 -0.102 0.000 1.022 103 L CA -0.278 54.532 54.840 -0.050 0.000 0.814 103 L CB 0.498 42.574 42.059 0.029 0.000 1.217 103 L HN 0.757 nan 8.230 nan 0.000 0.420 104 A N 4.225 126.871 122.820 -0.289 0.000 2.380 104 A HA 0.905 5.224 4.320 -0.001 0.000 0.315 104 A C -1.401 175.877 177.584 -0.510 0.000 1.101 104 A CA -0.402 51.486 52.037 -0.249 0.000 0.771 104 A CB 0.911 19.740 19.000 -0.285 0.000 1.287 104 A HN 0.562 nan 8.150 nan 0.000 0.436 105 F N -0.947 118.995 119.950 -0.014 0.000 2.650 105 F HA 0.647 5.173 4.527 -0.002 0.000 0.320 105 F C 0.890 176.647 175.800 -0.072 0.000 1.091 105 F CA 0.040 58.029 58.000 -0.017 0.000 0.962 105 F CB 2.358 41.383 39.000 0.042 0.000 1.363 105 F HN 0.606 nan 8.300 nan 0.000 0.482 106 A N -0.415 122.509 122.820 0.173 0.000 2.431 106 A HA 0.324 4.643 4.320 -0.001 0.000 0.239 106 A C -0.658 177.003 177.584 0.129 0.000 1.230 106 A CA 0.423 52.522 52.037 0.103 0.000 0.928 106 A CB -0.318 18.731 19.000 0.081 0.000 1.006 106 A HN 0.727 nan 8.150 nan 0.000 0.520 107 H N -2.596 116.481 119.070 0.013 0.000 3.029 107 H HA 0.490 5.045 4.556 -0.002 0.000 0.358 107 H C 0.697 175.958 175.328 -0.112 0.000 1.129 107 H CA -0.106 55.913 56.048 -0.048 0.000 1.230 107 H CB 1.414 31.191 29.762 0.024 0.000 1.827 107 H HN -0.042 nan 8.280 nan 0.000 0.530 108 G N 2.780 111.154 108.800 -0.711 0.000 3.141 108 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.218 108 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.218 108 G C 1.075 175.731 174.900 -0.407 0.000 1.170 108 G CA 0.049 44.820 45.100 -0.548 0.000 0.769 108 G HN 0.557 nan 8.290 nan 0.000 0.546 109 F N 3.109 122.691 119.950 -0.614 0.000 2.043 109 F HA -0.293 4.233 4.527 -0.001 0.000 0.297 109 F C 2.975 178.772 175.800 -0.005 0.000 1.118 109 F CA 2.468 60.403 58.000 -0.107 0.000 1.202 109 F CB -0.234 38.858 39.000 0.152 0.000 0.965 109 F HN 0.269 nan 8.300 nan 0.000 0.482 110 S N 0.431 116.199 115.700 0.114 0.000 2.383 110 S HA -0.200 4.269 4.470 -0.001 0.000 0.229 110 S C 2.070 176.502 174.600 -0.280 0.000 1.030 110 S CA 1.476 59.673 58.200 -0.005 0.000 1.002 110 S CB -0.943 62.296 63.200 0.065 0.000 0.829 110 S HN 0.391 nan 8.310 nan 0.000 0.467 111 I N 1.680 121.954 120.570 -0.493 0.000 2.233 111 I HA -0.058 4.112 4.170 -0.001 0.000 0.243 111 I C 2.633 178.433 176.117 -0.528 0.000 1.093 111 I CA 1.587 62.513 61.300 -0.624 0.000 1.380 111 I CB -1.557 35.892 38.000 -0.918 0.000 1.067 111 I HN 0.384 nan 8.210 nan 0.000 0.413 112 H N 0.520 119.212 119.070 -0.629 0.000 2.422 112 H HA -0.172 4.383 4.556 -0.002 0.000 0.298 112 H C 0.612 175.379 175.328 -0.936 0.000 1.098 112 H CA 1.686 57.275 56.048 -0.765 0.000 1.315 112 H CB -0.124 29.110 29.762 -0.880 0.000 1.382 112 H HN 0.272 nan 8.280 nan 0.000 0.523 113 Y N -0.138 119.923 120.300 -0.400 0.000 2.756 113 Y HA 0.221 4.770 4.550 -0.001 0.000 0.300 113 Y C 0.939 176.680 175.900 -0.265 0.000 1.113 113 Y CA -0.179 57.678 58.100 -0.405 0.000 1.291 113 Y CB -0.551 37.562 38.460 -0.578 0.000 1.175 113 Y HN 0.252 nan 8.280 nan 0.000 0.534 114 N N 0.455 119.049 118.700 -0.176 0.000 2.753 114 N HA -0.268 4.471 4.740 -0.001 0.000 0.251 114 N C 0.857 176.333 175.510 -0.056 0.000 1.097 114 N CA 0.441 53.427 53.050 -0.107 0.000 0.786 114 N CB -0.178 38.272 38.487 -0.062 0.000 1.137 114 N HN 0.395 nan 8.380 nan 0.000 0.566 115 Q N -0.391 119.378 119.800 -0.053 0.000 2.163 115 Q HA 0.152 4.491 4.340 -0.001 0.000 0.198 115 Q C 0.544 176.551 176.000 0.013 0.000 0.954 115 Q CA 0.946 56.763 55.803 0.023 0.000 0.851 115 Q CB 0.424 29.220 28.738 0.098 0.000 0.928 115 Q HN 0.275 nan 8.270 nan 0.000 0.459 116 V N 1.547 121.405 119.914 -0.093 0.000 2.378 116 V HA 0.281 4.400 4.120 -0.001 0.000 0.288 116 V C -0.581 175.364 176.094 -0.248 0.000 1.016 116 V CA -0.568 61.610 62.300 -0.203 0.000 0.840 116 V CB 2.049 33.705 31.823 -0.278 0.000 0.994 116 V HN -0.188 nan 8.190 nan 0.000 0.431 117 V N 7.792 127.614 119.914 -0.153 0.000 2.284 117 V HA 0.370 4.490 4.120 -0.001 0.000 0.274 117 V C -1.835 174.259 176.094 -0.000 0.000 1.023 117 V CA -1.404 60.860 62.300 -0.060 0.000 0.808 117 V CB 1.460 33.297 31.823 0.023 0.000 1.035 117 V HN 0.754 nan 8.190 nan 0.000 0.445 118 P HA 0.284 nan 4.420 nan 0.000 0.272 118 P C -0.332 177.045 177.300 0.128 0.000 1.223 118 P CA -0.524 62.627 63.100 0.084 0.000 0.784 118 P CB 1.003 32.740 31.700 0.060 0.000 0.923 119 R N 1.053 121.648 120.500 0.159 0.000 2.577 119 R HA 0.516 4.855 4.340 -0.001 0.000 0.269 119 R C 1.278 177.617 176.300 0.066 0.000 1.084 119 R CA -0.553 55.608 56.100 0.101 0.000 1.163 119 R CB -0.269 30.087 30.300 0.093 0.000 1.100 119 R HN 0.377 nan 8.270 nan 0.000 0.547 120 A N 1.278 124.120 122.820 0.038 0.000 2.024 120 A HA -0.222 4.097 4.320 -0.001 0.000 0.220 120 A C 1.602 179.195 177.584 0.014 0.000 1.164 120 A CA 1.795 53.841 52.037 0.014 0.000 0.643 120 A CB -0.760 18.241 19.000 0.003 0.000 0.806 120 A HN 0.972 nan 8.150 nan 0.000 0.451 121 D N -0.275 120.140 120.400 0.026 0.000 2.312 121 D HA -0.011 4.628 4.640 -0.001 0.000 0.211 121 D C 0.683 177.001 176.300 0.029 0.000 0.964 121 D CA 0.211 54.224 54.000 0.023 0.000 0.877 121 D CB -0.328 40.486 40.800 0.025 0.000 0.924 121 D HN 0.452 nan 8.370 nan 0.000 0.515 122 L N 1.041 122.291 121.223 0.044 0.000 2.418 122 L HA 0.233 4.572 4.340 -0.001 0.000 0.265 122 L C 0.207 177.102 176.870 0.040 0.000 1.143 122 L CA -0.523 54.349 54.840 0.054 0.000 0.809 122 L CB 0.727 42.839 42.059 0.089 0.000 1.124 122 L HN -0.242 nan 8.230 nan 0.000 0.456 123 D N 1.179 121.604 120.400 0.042 0.000 2.177 123 D HA 0.418 5.057 4.640 -0.001 0.000 0.247 123 D C -0.749 175.589 176.300 0.064 0.000 1.063 123 D CA -0.106 53.916 54.000 0.036 0.000 0.867 123 D CB 2.311 43.129 40.800 0.030 0.000 1.168 123 D HN 0.024 nan 8.370 nan 0.000 0.445 124 V N 4.219 124.180 119.914 0.079 0.000 2.407 124 V HA 0.498 4.617 4.120 -0.001 0.000 0.291 124 V C 0.352 176.558 176.094 0.188 0.000 1.018 124 V CA -0.705 61.680 62.300 0.142 0.000 0.842 124 V CB 1.112 33.031 31.823 0.160 0.000 0.996 124 V HN 0.431 nan 8.190 nan 0.000 0.426 125 I N 1.713 122.446 120.570 0.271 0.000 3.239 125 I HA 0.798 4.968 4.170 -0.001 0.000 0.314 125 I C -0.916 175.441 176.117 0.401 0.000 1.126 125 I CA -1.111 60.384 61.300 0.325 0.000 0.973 125 I CB 2.657 40.726 38.000 0.115 0.000 1.252 125 I HN 0.634 nan 8.210 nan 0.000 0.463 126 M N 2.987 122.706 119.600 0.198 0.000 2.378 126 M HA 0.589 5.068 4.480 -0.001 0.000 0.289 126 M C -2.349 173.907 176.300 -0.073 0.000 1.136 126 M CA -0.508 54.782 55.300 -0.016 0.000 0.917 126 M CB 2.418 34.760 32.600 -0.431 0.000 1.669 126 M HN 0.634 nan 8.290 nan 0.000 0.461 127 I N 4.287 124.814 120.570 -0.071 0.000 2.476 127 I HA 0.504 4.674 4.170 -0.001 0.000 0.281 127 I C -0.564 175.592 176.117 0.064 0.000 1.040 127 I CA -0.105 61.187 61.300 -0.013 0.000 1.094 127 I CB 1.940 39.941 38.000 0.002 0.000 1.219 127 I HN 0.694 nan 8.210 nan 0.000 0.450 128 A N 7.705 130.545 122.820 0.033 0.000 2.316 128 A HA 0.825 5.144 4.320 -0.001 0.000 0.324 128 A C -2.658 174.955 177.584 0.049 0.000 1.375 128 A CA -1.535 50.535 52.037 0.056 0.000 0.882 128 A CB 0.066 19.075 19.000 0.014 0.000 1.152 128 A HN 0.338 nan 8.150 nan 0.000 0.512 129 P HA 0.072 nan 4.420 nan 0.000 0.268 129 P C -0.041 177.273 177.300 0.023 0.000 1.204 129 P CA 0.045 63.161 63.100 0.028 0.000 0.768 129 P CB 0.632 32.339 31.700 0.010 0.000 0.842 130 K N 2.066 122.473 120.400 0.013 0.000 3.226 130 K HA 0.460 4.779 4.320 -0.001 0.000 0.268 130 K C 0.019 176.628 176.600 0.015 0.000 1.217 130 K CA 0.083 56.379 56.287 0.014 0.000 1.242 130 K CB -0.354 32.155 32.500 0.015 0.000 1.389 130 K HN 0.452 nan 8.250 nan 0.000 0.406 131 A N -0.013 122.808 122.820 0.002 0.000 2.612 131 A HA 0.476 4.795 4.320 -0.001 0.000 0.293 131 A C -2.262 175.300 177.584 -0.038 0.000 1.075 131 A CA -1.071 50.953 52.037 -0.022 0.000 0.680 131 A CB 1.131 20.106 19.000 -0.042 0.000 1.279 131 A HN -0.033 nan 8.150 nan 0.000 0.411 132 P HA -0.124 nan 4.420 nan 0.000 0.219 132 P C 1.230 178.531 177.300 0.001 0.000 1.161 132 P CA 3.564 66.645 63.100 -0.032 0.000 0.909 132 P CB 0.287 31.962 31.700 -0.043 0.000 0.793 133 G N -2.899 105.862 108.800 -0.064 0.000 3.898 133 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.196 133 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.196 133 G C 1.120 176.037 174.900 0.028 0.000 1.322 133 G CA 0.246 45.361 45.100 0.026 0.000 0.942 133 G HN 0.479 nan 8.290 nan 0.000 0.400 134 H N 0.893 119.994 119.070 0.053 0.000 2.462 134 H HA 0.120 4.676 4.556 -0.001 0.000 0.292 134 H C 2.088 177.450 175.328 0.056 0.000 1.049 134 H CA 1.863 57.953 56.048 0.070 0.000 1.334 134 H CB -0.603 29.189 29.762 0.051 0.000 1.404 134 H HN 0.339 nan 8.280 nan 0.000 0.544 135 T N 1.329 115.545 114.554 -0.563 0.000 2.896 135 T HA -0.008 4.341 4.350 -0.001 0.000 0.263 135 T C 2.388 177.020 174.700 -0.113 0.000 1.050 135 T CA 1.034 62.940 62.100 -0.324 0.000 1.140 135 T CB -0.253 68.401 68.868 -0.358 0.000 0.877 135 T HN 0.157 nan 8.240 nan 0.000 0.457 136 V N 1.867 121.721 119.914 -0.101 0.000 2.392 136 V HA -0.174 3.945 4.120 -0.001 0.000 0.249 136 V C 2.622 178.701 176.094 -0.027 0.000 1.059 136 V CA 1.659 63.926 62.300 -0.056 0.000 1.051 136 V CB -0.553 31.225 31.823 -0.075 0.000 0.658 136 V HN 0.250 nan 8.190 nan 0.000 0.455 137 R N 0.535 121.024 120.500 -0.019 0.000 2.062 137 R HA -0.034 4.305 4.340 -0.001 0.000 0.226 137 R C 2.459 178.816 176.300 0.095 0.000 1.125 137 R CA 1.887 57.991 56.100 0.008 0.000 0.966 137 R CB -0.948 29.350 30.300 -0.003 0.000 0.861 137 R HN 0.440 nan 8.270 nan 0.000 0.433 138 S N 1.137 116.882 115.700 0.074 0.000 2.353 138 S HA -0.126 4.343 4.470 -0.001 0.000 0.222 138 S C 1.600 176.243 174.600 0.072 0.000 1.035 138 S CA 1.482 59.729 58.200 0.078 0.000 1.025 138 S CB -0.332 62.909 63.200 0.069 0.000 0.902 138 S HN 0.344 nan 8.310 nan 0.000 0.440 139 E N 0.370 120.607 120.200 0.062 0.000 2.204 139 E HA -0.074 4.275 4.350 -0.001 0.000 0.195 139 E C 1.655 178.298 176.600 0.072 0.000 0.990 139 E CA 0.568 57.001 56.400 0.055 0.000 0.821 139 E CB -0.329 29.399 29.700 0.048 0.000 0.750 139 E HN 0.564 nan 8.360 nan 0.000 0.477 140 F N 1.196 121.127 119.950 -0.033 0.000 2.113 140 F HA -0.197 4.330 4.527 -0.001 0.000 0.297 140 F C 2.302 178.085 175.800 -0.029 0.000 1.103 140 F CA 1.539 59.516 58.000 -0.038 0.000 1.248 140 F CB -0.292 38.671 39.000 -0.061 0.000 0.999 140 F HN -0.063 nan 8.300 nan 0.000 0.475 141 V N -1.419 118.540 119.914 0.074 0.000 2.759 141 V HA -0.186 3.933 4.120 -0.001 0.000 0.256 141 V C 1.693 177.740 176.094 -0.079 0.000 1.080 141 V CA 1.854 64.145 62.300 -0.016 0.000 1.101 141 V CB -1.058 30.805 31.823 0.066 0.000 0.698 141 V HN 0.330 nan 8.190 nan 0.000 0.477 142 K N 0.799 121.164 120.400 -0.058 0.000 2.444 142 K HA 0.380 4.699 4.320 -0.001 0.000 0.193 142 K C 1.528 178.073 176.600 -0.092 0.000 1.024 142 K CA 0.601 56.857 56.287 -0.053 0.000 1.077 142 K CB 0.175 32.665 32.500 -0.017 0.000 0.833 142 K HN 0.757 nan 8.250 nan 0.000 0.517 143 G N 0.643 109.338 108.800 -0.175 0.000 2.195 143 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.246 143 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.246 143 G C 0.495 175.305 174.900 -0.151 0.000 0.984 143 G CA -0.096 44.887 45.100 -0.195 0.000 0.633 143 G HN 0.521 nan 8.290 nan 0.000 0.525 144 G N -0.643 108.099 108.800 -0.097 0.000 2.574 144 G HA2 0.829 4.788 3.960 -0.001 0.000 0.248 144 G HA3 0.829 4.788 3.960 -0.001 0.000 0.248 144 G C 0.322 175.225 174.900 0.004 0.000 1.422 144 G CA -0.068 45.012 45.100 -0.034 0.000 1.051 144 G HN 1.656 nan 8.290 nan 0.000 0.560 145 G N -1.558 107.273 108.800 0.053 0.000 2.633 145 G HA2 0.447 4.407 3.960 -0.001 0.000 0.299 145 G HA3 0.447 4.407 3.960 -0.001 0.000 0.299 145 G C -1.610 173.331 174.900 0.067 0.000 1.501 145 G CA -0.711 44.451 45.100 0.103 0.000 0.887 145 G HN 0.462 nan 8.290 nan 0.000 0.561 146 I N 3.156 123.758 120.570 0.054 0.000 2.474 146 I HA 0.337 4.506 4.170 -0.001 0.000 0.287 146 I C -1.498 174.631 176.117 0.021 0.000 1.048 146 I CA -2.196 59.121 61.300 0.028 0.000 1.383 146 I CB 1.374 39.379 38.000 0.007 0.000 1.412 146 I HN 0.228 nan 8.210 nan 0.000 0.531 147 P HA 0.082 nan 4.420 nan 0.000 0.269 147 P C -1.181 176.119 177.300 0.000 0.000 1.209 147 P CA -0.135 62.967 63.100 0.003 0.000 0.776 147 P CB 0.840 32.538 31.700 -0.004 0.000 0.876 148 D N 1.704 122.102 120.400 -0.003 0.000 2.340 148 D HA 0.420 5.060 4.640 -0.001 0.000 0.240 148 D C 0.102 176.401 176.300 -0.003 0.000 1.001 148 D CA -0.454 53.548 54.000 0.003 0.000 0.888 148 D CB 1.753 42.562 40.800 0.014 0.000 1.310 148 D HN 0.238 nan 8.370 nan 0.000 0.474 149 L N 1.410 122.630 121.223 -0.005 0.000 2.325 149 L HA 0.538 4.877 4.340 -0.001 0.000 0.279 149 L C 0.115 176.968 176.870 -0.028 0.000 1.054 149 L CA -0.736 54.095 54.840 -0.015 0.000 0.804 149 L CB 1.578 43.621 42.059 -0.026 0.000 1.200 149 L HN 0.227 nan 8.230 nan 0.000 0.436 150 I N 2.281 122.834 120.570 -0.029 0.000 2.608 150 I HA 0.801 4.970 4.170 -0.001 0.000 0.295 150 I C -1.026 175.073 176.117 -0.030 0.000 1.049 150 I CA -0.323 60.951 61.300 -0.044 0.000 1.063 150 I CB 1.866 39.820 38.000 -0.077 0.000 1.248 150 I HN 0.723 nan 8.210 nan 0.000 0.424 151 A N 6.974 129.789 122.820 -0.009 0.000 2.547 151 A HA 0.752 5.071 4.320 -0.001 0.000 0.297 151 A C -1.817 175.922 177.584 0.258 0.000 1.056 151 A CA -0.409 51.679 52.037 0.085 0.000 0.688 151 A CB 1.389 20.387 19.000 -0.004 0.000 1.282 151 A HN 0.504 nan 8.150 nan 0.000 0.400 152 I N 1.889 122.612 120.570 0.254 0.000 2.382 152 I HA 0.333 4.502 4.170 -0.001 0.000 0.286 152 I C 0.365 176.588 176.117 0.178 0.000 1.002 152 I CA -0.071 61.358 61.300 0.216 0.000 1.135 152 I CB 1.466 39.513 38.000 0.077 0.000 1.288 152 I HN 0.783 nan 8.210 nan 0.000 0.448 153 Y N 4.983 125.210 120.300 -0.123 0.000 2.389 153 Y HA 0.260 4.809 4.550 -0.001 0.000 0.292 153 Y C 0.687 176.440 175.900 -0.246 0.000 1.117 153 Y CA 0.724 58.564 58.100 -0.433 0.000 1.195 153 Y CB 0.497 38.242 38.460 -1.192 0.000 1.076 153 Y HN 0.614 nan 8.280 nan 0.000 0.548 154 Q N 0.741 120.415 119.800 -0.211 0.000 2.263 154 Q HA 0.194 4.534 4.340 -0.001 0.000 0.262 154 Q C -2.186 173.763 176.000 -0.084 0.000 0.984 154 Q CA -0.608 55.058 55.803 -0.227 0.000 0.813 154 Q CB 1.438 30.056 28.738 -0.199 0.000 1.299 154 Q HN 0.143 nan 8.270 nan 0.000 0.428 155 D N 3.180 123.531 120.400 -0.082 0.000 2.460 155 D HA 0.416 5.055 4.640 -0.001 0.000 0.268 155 D C 0.255 176.534 176.300 -0.035 0.000 1.153 155 D CA 0.039 54.015 54.000 -0.039 0.000 0.929 155 D CB 1.072 41.852 40.800 -0.032 0.000 1.015 155 D HN 0.621 nan 8.370 nan 0.000 0.502 156 A N 2.000 124.807 122.820 -0.023 0.000 1.930 156 A HA -0.070 4.249 4.320 -0.001 0.000 0.215 156 A C 2.045 179.625 177.584 -0.008 0.000 1.176 156 A CA 1.472 53.500 52.037 -0.016 0.000 0.632 156 A CB -0.208 18.788 19.000 -0.006 0.000 0.819 156 A HN 0.505 nan 8.150 nan 0.000 0.445 157 S N -2.223 113.477 115.700 -0.001 0.000 2.446 157 S HA 0.355 4.824 4.470 -0.001 0.000 0.225 157 S C 1.572 176.173 174.600 0.001 0.000 1.016 157 S CA 1.271 59.473 58.200 0.003 0.000 0.943 157 S CB -0.154 63.051 63.200 0.009 0.000 0.786 157 S HN 1.868 nan 8.310 nan 0.000 0.508 158 G N 1.617 110.415 108.800 -0.002 0.000 2.175 158 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.244 158 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.244 158 G C 0.464 175.365 174.900 0.002 0.000 0.982 158 G CA 0.248 45.346 45.100 -0.002 0.000 0.641 158 G HN 0.534 nan 8.290 nan 0.000 0.527 159 N N 0.107 118.809 118.700 0.004 0.000 2.177 159 N HA 0.365 5.104 4.740 -0.001 0.000 0.218 159 N C 2.103 177.616 175.510 0.005 0.000 1.182 159 N CA 0.765 53.819 53.050 0.007 0.000 0.882 159 N CB 0.403 38.897 38.487 0.012 0.000 1.052 159 N HN 0.522 nan 8.380 nan 0.000 0.519 160 A N 1.916 124.739 122.820 0.005 0.000 1.903 160 A HA -0.238 4.081 4.320 -0.001 0.000 0.219 160 A C 2.224 179.807 177.584 -0.002 0.000 1.191 160 A CA 1.641 53.683 52.037 0.008 0.000 0.638 160 A CB -0.392 18.615 19.000 0.011 0.000 0.823 160 A HN 0.233 nan 8.150 nan 0.000 0.451 161 K N -0.690 119.700 120.400 -0.018 0.000 2.057 161 K HA -0.155 4.164 4.320 -0.001 0.000 0.206 161 K C 1.707 178.263 176.600 -0.073 0.000 1.050 161 K CA 1.432 57.686 56.287 -0.055 0.000 0.935 161 K CB -0.177 32.284 32.500 -0.065 0.000 0.715 161 K HN 0.478 nan 8.250 nan 0.000 0.439 162 N N 0.379 119.056 118.700 -0.038 0.000 2.188 162 N HA -0.128 4.611 4.740 -0.001 0.000 0.184 162 N C 1.776 177.282 175.510 -0.006 0.000 1.018 162 N CA 1.094 54.128 53.050 -0.026 0.000 0.858 162 N CB -0.136 38.350 38.487 -0.001 0.000 0.989 162 N HN 0.023 nan 8.380 nan 0.000 0.426 163 V N 1.650 121.569 119.914 0.008 0.000 2.358 163 V HA -0.147 3.972 4.120 -0.001 0.000 0.246 163 V C 2.493 178.618 176.094 0.052 0.000 1.047 163 V CA 1.662 63.985 62.300 0.037 0.000 1.035 163 V CB -0.928 30.918 31.823 0.039 0.000 0.658 163 V HN 0.253 nan 8.190 nan 0.000 0.452 164 A N -0.035 122.793 122.820 0.012 0.000 1.883 164 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 164 A C 2.237 179.831 177.584 0.016 0.000 1.186 164 A CA 1.943 53.981 52.037 0.002 0.000 0.624 164 A CB -0.631 18.347 19.000 -0.036 0.000 0.822 164 A HN 0.481 nan 8.150 nan 0.000 0.444 165 L N -0.721 120.469 121.223 -0.055 0.000 2.042 165 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 165 L C 2.952 179.832 176.870 0.016 0.000 1.076 165 L CA 1.616 56.412 54.840 -0.073 0.000 0.749 165 L CB -0.453 41.514 42.059 -0.154 0.000 0.893 165 L HN 0.508 nan 8.230 nan 0.000 0.432 166 S N -1.069 114.655 115.700 0.039 0.000 2.368 166 S HA -0.275 4.194 4.470 -0.001 0.000 0.225 166 S C 2.038 176.686 174.600 0.078 0.000 1.030 166 S CA 1.294 59.527 58.200 0.055 0.000 0.999 166 S CB -0.381 62.851 63.200 0.053 0.000 0.844 166 S HN 0.464 nan 8.310 nan 0.000 0.459 167 Y N 1.792 122.084 120.300 -0.012 0.000 2.128 167 Y HA -0.115 4.434 4.550 -0.002 0.000 0.284 167 Y C 2.433 178.314 175.900 -0.031 0.000 1.154 167 Y CA 1.570 59.663 58.100 -0.012 0.000 1.149 167 Y CB -0.738 37.724 38.460 0.004 0.000 0.976 167 Y HN 0.347 nan 8.280 nan 0.000 0.505 168 A N -0.746 122.213 122.820 0.232 0.000 1.883 168 A HA -0.299 4.020 4.320 -0.001 0.000 0.217 168 A C 2.431 180.038 177.584 0.037 0.000 1.186 168 A CA 1.742 53.853 52.037 0.123 0.000 0.624 168 A CB -1.835 17.204 19.000 0.066 0.000 0.822 168 A HN 0.743 nan 8.150 nan 0.000 0.444 169 C N -0.383 118.940 119.300 0.039 0.000 2.425 169 C HA 0.016 4.475 4.460 -0.001 0.000 0.277 169 C C 2.856 177.864 174.990 0.029 0.000 1.280 169 C CA 1.184 60.230 59.018 0.047 0.000 1.744 169 C CB -1.649 26.123 27.740 0.053 0.000 1.989 169 C HN 0.613 nan 8.230 nan 0.000 0.491 170 G N -0.286 108.484 108.800 -0.049 0.000 2.509 170 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.218 170 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.218 170 G C 1.332 176.079 174.900 -0.255 0.000 1.124 170 G CA 1.421 46.443 45.100 -0.131 0.000 0.776 170 G HN 0.967 nan 8.290 nan 0.000 0.547 171 V N -3.605 116.154 119.914 -0.258 0.000 3.319 171 V HA 0.649 4.768 4.120 -0.001 0.000 0.317 171 V C 1.446 177.439 176.094 -0.167 0.000 1.411 171 V CA 0.468 62.529 62.300 -0.398 0.000 1.112 171 V CB -0.247 31.320 31.823 -0.426 0.000 1.031 171 V HN 0.888 nan 8.190 nan 0.000 0.448 172 G N 0.018 108.875 108.800 0.094 0.000 2.194 172 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.236 172 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.236 172 G C 1.072 176.040 174.900 0.115 0.000 0.987 172 G CA 0.148 45.392 45.100 0.241 0.000 0.635 172 G HN 1.166 nan 8.290 nan 0.000 0.520 173 G N 0.849 109.682 108.800 0.056 0.000 2.442 173 G HA2 0.164 4.123 3.960 -0.001 0.000 0.219 173 G HA3 0.164 4.123 3.960 -0.001 0.000 0.219 173 G C 1.790 176.719 174.900 0.048 0.000 1.141 173 G CA 1.846 46.968 45.100 0.037 0.000 0.763 173 G HN 1.526 nan 8.290 nan 0.000 0.554 174 G N 0.183 109.027 108.800 0.073 0.000 2.498 174 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.219 174 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.219 174 G C 1.882 176.880 174.900 0.164 0.000 1.119 174 G CA 0.545 45.710 45.100 0.109 0.000 0.766 174 G HN 0.475 nan 8.290 nan 0.000 0.552 175 R N -0.669 119.908 120.500 0.129 0.000 2.153 175 R HA 0.086 4.425 4.340 -0.001 0.000 0.218 175 R C 2.086 178.478 176.300 0.154 0.000 1.072 175 R CA 1.440 57.613 56.100 0.122 0.000 0.990 175 R CB 0.018 30.360 30.300 0.070 0.000 0.889 175 R HN 0.262 nan 8.270 nan 0.000 0.452 176 T N -1.473 113.165 114.554 0.139 0.000 3.058 176 T HA 0.277 4.627 4.350 -0.001 0.000 0.247 176 T C 0.362 175.138 174.700 0.128 0.000 0.987 176 T CA 0.638 62.821 62.100 0.139 0.000 1.062 176 T CB 1.426 70.338 68.868 0.073 0.000 1.048 176 T HN 0.409 nan 8.240 nan 0.000 0.468 177 G N 0.872 109.652 108.800 -0.033 0.000 2.270 177 G HA2 0.402 4.361 3.960 -0.001 0.000 0.295 177 G HA3 0.402 4.361 3.960 -0.001 0.000 0.295 177 G C -1.805 172.992 174.900 -0.172 0.000 1.732 177 G CA -1.002 43.928 45.100 -0.283 0.000 0.909 177 G HN 0.253 nan 8.290 nan 0.000 0.730 178 I N 2.863 123.316 120.570 -0.195 0.000 2.382 178 I HA 0.406 4.575 4.170 -0.001 0.000 0.285 178 I C 0.093 176.237 176.117 0.045 0.000 1.007 178 I CA -0.693 60.587 61.300 -0.034 0.000 1.142 178 I CB 1.452 39.460 38.000 0.013 0.000 1.289 178 I HN 0.276 nan 8.210 nan 0.000 0.453 179 I N 5.543 126.129 120.570 0.026 0.000 2.385 179 I HA 0.270 4.439 4.170 -0.001 0.000 0.294 179 I C 0.408 176.574 176.117 0.082 0.000 0.988 179 I CA -0.449 60.884 61.300 0.053 0.000 1.265 179 I CB 1.369 39.374 38.000 0.008 0.000 1.388 179 I HN 0.587 nan 8.210 nan 0.000 0.480 180 E N 3.975 124.258 120.200 0.139 0.000 2.249 180 E HA 0.426 4.775 4.350 -0.001 0.000 0.280 180 E C -0.655 175.981 176.600 0.061 0.000 1.016 180 E CA -0.069 56.401 56.400 0.118 0.000 0.830 180 E CB 1.582 31.416 29.700 0.223 0.000 1.081 180 E HN 0.664 nan 8.360 nan 0.000 0.395 181 T N 1.140 115.714 114.554 0.033 0.000 2.612 181 T HA 0.447 4.796 4.350 -0.001 0.000 0.296 181 T C -1.130 173.584 174.700 0.024 0.000 1.148 181 T CA -0.120 61.989 62.100 0.014 0.000 1.077 181 T CB 1.178 70.036 68.868 -0.016 0.000 1.591 181 T HN 0.606 nan 8.240 nan 0.000 0.479 182 T N -0.809 113.751 114.554 0.010 0.000 2.907 182 T HA 0.615 4.964 4.350 -0.001 0.000 0.290 182 T C 0.409 175.119 174.700 0.017 0.000 1.066 182 T CA -0.601 61.538 62.100 0.065 0.000 1.012 182 T CB 0.979 69.883 68.868 0.060 0.000 1.184 182 T HN 0.322 nan 8.240 nan 0.000 0.522 183 F N 0.765 120.652 119.950 -0.106 0.000 2.171 183 F HA 0.108 4.634 4.527 -0.002 0.000 0.300 183 F C 2.604 178.132 175.800 -0.453 0.000 1.090 183 F CA 1.507 59.366 58.000 -0.235 0.000 1.293 183 F CB -0.253 38.614 39.000 -0.222 0.000 1.013 183 F HN 0.691 nan 8.300 nan 0.000 0.486 184 K N 0.344 120.591 120.400 -0.255 0.000 1.991 184 K HA -0.218 4.101 4.320 -0.001 0.000 0.212 184 K C 1.690 178.106 176.600 -0.308 0.000 1.049 184 K CA 2.238 58.207 56.287 -0.529 0.000 0.932 184 K CB -0.308 32.132 32.500 -0.100 0.000 0.717 184 K HN 0.074 nan 8.250 nan 0.000 0.441 185 D N 0.482 120.799 120.400 -0.138 0.000 2.144 185 D HA -0.161 4.478 4.640 -0.001 0.000 0.200 185 D C 1.898 178.152 176.300 -0.077 0.000 0.978 185 D CA 0.834 54.788 54.000 -0.077 0.000 0.833 185 D CB -0.146 40.630 40.800 -0.040 0.000 0.961 185 D HN 0.312 nan 8.370 nan 0.000 0.470 186 E N 0.456 120.585 120.200 -0.119 0.000 2.051 186 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 186 E C 1.750 178.319 176.600 -0.051 0.000 0.991 186 E CA 1.307 57.649 56.400 -0.096 0.000 0.799 186 E CB -0.179 29.413 29.700 -0.180 0.000 0.748 186 E HN 0.183 nan 8.360 nan 0.000 0.449 187 T N 1.354 115.809 114.554 -0.165 0.000 2.708 187 T HA -0.137 4.212 4.350 -0.001 0.000 0.266 187 T C 1.792 176.565 174.700 0.121 0.000 1.037 187 T CA 1.696 63.748 62.100 -0.080 0.000 1.146 187 T CB -0.221 68.477 68.868 -0.283 0.000 0.865 187 T HN 0.311 nan 8.240 nan 0.000 0.435 188 E N 0.230 120.467 120.200 0.061 0.000 2.072 188 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 188 E C 2.468 179.157 176.600 0.149 0.000 0.985 188 E CA 1.200 57.691 56.400 0.153 0.000 0.801 188 E CB -0.202 29.570 29.700 0.120 0.000 0.750 188 E HN 0.312 nan 8.360 nan 0.000 0.452 189 T N 0.520 115.131 114.554 0.095 0.000 2.857 189 T HA -0.159 4.190 4.350 -0.001 0.000 0.266 189 T C 1.637 176.426 174.700 0.148 0.000 1.048 189 T CA 1.483 63.652 62.100 0.115 0.000 1.139 189 T CB -0.204 68.696 68.868 0.054 0.000 0.874 189 T HN 0.064 nan 8.240 nan 0.000 0.455 190 D N 0.584 121.059 120.400 0.126 0.000 2.097 190 D HA -0.038 4.601 4.640 -0.001 0.000 0.195 190 D C 2.204 178.543 176.300 0.065 0.000 0.989 190 D CA 1.057 55.116 54.000 0.099 0.000 0.827 190 D CB -0.448 40.452 40.800 0.166 0.000 0.966 190 D HN 0.419 nan 8.370 nan 0.000 0.456 191 L N -0.489 120.807 121.223 0.121 0.000 2.046 191 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 191 L C 2.505 179.336 176.870 -0.066 0.000 1.077 191 L CA 0.977 55.821 54.840 0.007 0.000 0.747 191 L CB -0.544 41.566 42.059 0.084 0.000 0.896 191 L HN 0.055 nan 8.230 nan 0.000 0.432 192 F N 0.884 120.793 119.950 -0.069 0.000 2.102 192 F HA -0.126 4.400 4.527 -0.001 0.000 0.298 192 F C 2.273 178.027 175.800 -0.077 0.000 1.105 192 F CA 1.583 59.537 58.000 -0.076 0.000 1.239 192 F CB -0.725 38.256 39.000 -0.032 0.000 0.991 192 F HN -0.015 nan 8.300 nan 0.000 0.474 193 G N 0.394 109.194 108.800 -0.001 0.000 2.476 193 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.218 193 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.218 193 G C 1.486 176.258 174.900 -0.213 0.000 1.164 193 G CA 1.090 46.136 45.100 -0.088 0.000 0.768 193 G HN 0.611 nan 8.290 nan 0.000 0.560 194 E N -0.021 120.065 120.200 -0.189 0.000 2.150 194 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 194 E C 2.284 178.727 176.600 -0.262 0.000 0.985 194 E CA 1.061 57.340 56.400 -0.202 0.000 0.814 194 E CB -0.377 29.211 29.700 -0.187 0.000 0.752 194 E HN 0.569 nan 8.360 nan 0.000 0.466 195 Q N 0.599 120.193 119.800 -0.342 0.000 2.062 195 Q HA 0.006 4.345 4.340 -0.001 0.000 0.196 195 Q C 2.268 178.039 176.000 -0.381 0.000 0.967 195 Q CA 1.463 57.051 55.803 -0.359 0.000 0.832 195 Q CB -0.066 28.428 28.738 -0.406 0.000 0.899 195 Q HN 0.418 nan 8.270 nan 0.000 0.442 196 A N -0.361 122.104 122.820 -0.592 0.000 1.975 196 A HA 0.003 4.322 4.320 -0.001 0.000 0.215 196 A C 1.864 179.245 177.584 -0.340 0.000 1.170 196 A CA 0.948 52.651 52.037 -0.557 0.000 0.656 196 A CB 0.194 18.559 19.000 -1.058 0.000 0.821 196 A HN 0.183 nan 8.150 nan 0.000 0.449 197 V N -1.507 118.222 119.914 -0.307 0.000 3.444 197 V HA 0.080 4.199 4.120 -0.001 0.000 0.210 197 V C 2.069 178.083 176.094 -0.132 0.000 1.217 197 V CA 0.419 62.619 62.300 -0.167 0.000 1.302 197 V CB -0.971 30.788 31.823 -0.107 0.000 1.341 197 V HN 0.306 nan 8.190 nan 0.000 0.522 198 L N 0.457 121.604 121.223 -0.127 0.000 1.978 198 L HA -0.235 4.104 4.340 -0.001 0.000 0.218 198 L C 2.254 179.058 176.870 -0.111 0.000 1.075 198 L CA 2.630 57.409 54.840 -0.102 0.000 0.767 198 L CB -1.020 40.981 42.059 -0.096 0.000 0.890 198 L HN 0.514 nan 8.230 nan 0.000 0.434 199 C N -2.716 116.501 119.300 -0.138 0.000 2.508 199 C HA 0.344 4.803 4.460 -0.001 0.000 0.303 199 C C 2.689 177.595 174.990 -0.140 0.000 1.496 199 C CA -0.232 58.705 59.018 -0.134 0.000 2.041 199 C CB -1.008 26.646 27.740 -0.142 0.000 2.011 199 C HN 0.598 nan 8.230 nan 0.000 0.655 200 G N 1.173 109.873 108.800 -0.166 0.000 2.511 200 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.216 200 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.216 200 G C 1.764 176.584 174.900 -0.134 0.000 1.218 200 G CA 1.479 46.484 45.100 -0.159 0.000 0.788 200 G HN 0.595 nan 8.290 nan 0.000 0.560 201 G N -0.294 108.421 108.800 -0.142 0.000 2.459 201 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.217 201 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.217 201 G C 2.011 176.859 174.900 -0.087 0.000 1.183 201 G CA 1.530 46.565 45.100 -0.109 0.000 0.776 201 G HN 0.558 nan 8.290 nan 0.000 0.552 202 C N -0.110 119.136 119.300 -0.091 0.000 2.413 202 C HA -0.030 4.429 4.460 -0.001 0.000 0.277 202 C C 3.116 178.057 174.990 -0.082 0.000 1.228 202 C CA 1.297 60.268 59.018 -0.078 0.000 1.731 202 C CB -1.030 26.664 27.740 -0.077 0.000 2.042 202 C HN 0.252 nan 8.230 nan 0.000 0.468 203 V N 0.573 120.430 119.914 -0.095 0.000 2.295 203 V HA -0.177 3.942 4.120 -0.001 0.000 0.246 203 V C 2.521 178.556 176.094 -0.099 0.000 1.049 203 V CA 2.510 64.747 62.300 -0.105 0.000 1.024 203 V CB -0.873 30.882 31.823 -0.114 0.000 0.648 203 V HN 0.583 nan 8.190 nan 0.000 0.447 204 E N -0.027 120.121 120.200 -0.085 0.000 2.106 204 E HA -0.199 4.150 4.350 -0.001 0.000 0.192 204 E C 1.892 178.469 176.600 -0.039 0.000 0.984 204 E CA 1.009 57.372 56.400 -0.062 0.000 0.806 204 E CB -0.348 29.318 29.700 -0.057 0.000 0.750 204 E HN 0.444 nan 8.360 nan 0.000 0.458 205 L N -0.503 120.695 121.223 -0.043 0.000 2.017 205 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 205 L C 2.186 179.047 176.870 -0.016 0.000 1.073 205 L CA 1.447 56.272 54.840 -0.025 0.000 0.745 205 L CB -0.661 41.378 42.059 -0.032 0.000 0.894 205 L HN 0.065 nan 8.230 nan 0.000 0.432 206 V N -0.120 119.772 119.914 -0.037 0.000 2.287 206 V HA -0.345 3.774 4.120 -0.001 0.000 0.248 206 V C 2.613 178.708 176.094 0.001 0.000 1.053 206 V CA 2.285 64.565 62.300 -0.034 0.000 1.027 206 V CB -0.665 31.108 31.823 -0.085 0.000 0.646 206 V HN 0.471 nan 8.190 nan 0.000 0.447 207 K N 0.046 120.416 120.400 -0.050 0.000 2.057 207 K HA -0.125 4.194 4.320 -0.001 0.000 0.207 207 K C 2.283 178.957 176.600 0.123 0.000 1.049 207 K CA 1.470 57.732 56.287 -0.041 0.000 0.931 207 K CB -0.431 31.978 32.500 -0.152 0.000 0.714 207 K HN 0.486 nan 8.250 nan 0.000 0.440 208 A N 1.105 123.972 122.820 0.079 0.000 1.898 208 A HA -0.078 4.241 4.320 -0.001 0.000 0.216 208 A C 2.402 180.048 177.584 0.102 0.000 1.181 208 A CA 1.879 53.971 52.037 0.092 0.000 0.620 208 A CB -1.135 17.894 19.000 0.049 0.000 0.819 208 A HN 0.426 nan 8.150 nan 0.000 0.442 209 G N -1.258 107.594 108.800 0.087 0.000 2.421 209 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.216 209 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.216 209 G C 1.486 176.452 174.900 0.110 0.000 1.171 209 G CA 1.088 46.231 45.100 0.072 0.000 0.775 209 G HN 0.483 nan 8.290 nan 0.000 0.543 210 F N 1.671 121.640 119.950 0.031 0.000 2.095 210 F HA -0.075 4.452 4.527 -0.001 0.000 0.298 210 F C 2.748 178.613 175.800 0.108 0.000 1.104 210 F CA 2.216 60.258 58.000 0.071 0.000 1.232 210 F CB -0.080 38.975 39.000 0.092 0.000 0.987 210 F HN 0.259 nan 8.300 nan 0.000 0.475 211 E N -0.714 119.688 120.200 0.336 0.000 2.110 211 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 211 E C 2.094 178.736 176.600 0.070 0.000 0.988 211 E CA 1.725 58.257 56.400 0.219 0.000 0.804 211 E CB -0.389 29.466 29.700 0.259 0.000 0.745 211 E HN 0.388 nan 8.360 nan 0.000 0.458 212 T N 1.600 116.192 114.554 0.064 0.000 2.746 212 T HA -0.132 4.217 4.350 -0.001 0.000 0.267 212 T C 1.933 176.655 174.700 0.037 0.000 1.039 212 T CA 0.855 62.981 62.100 0.044 0.000 1.142 212 T CB -0.147 68.744 68.868 0.038 0.000 0.866 212 T HN 0.086 nan 8.240 nan 0.000 0.444 213 L N 0.482 121.697 121.223 -0.012 0.000 2.005 213 L HA -0.055 4.284 4.340 -0.001 0.000 0.207 213 L C 2.705 179.614 176.870 0.066 0.000 1.072 213 L CA 0.952 55.813 54.840 0.034 0.000 0.744 213 L CB -0.675 41.311 42.059 -0.122 0.000 0.895 213 L HN 0.132 nan 8.230 nan 0.000 0.433 214 V N -0.071 119.757 119.914 -0.144 0.000 2.343 214 V HA -0.280 3.839 4.120 -0.001 0.000 0.247 214 V C 2.306 178.379 176.094 -0.036 0.000 1.051 214 V CA 1.764 63.987 62.300 -0.129 0.000 1.036 214 V CB -0.496 31.182 31.823 -0.242 0.000 0.654 214 V HN 0.448 nan 8.190 nan 0.000 0.451 215 E N 0.025 120.219 120.200 -0.010 0.000 2.204 215 E HA -0.120 4.229 4.350 -0.001 0.000 0.194 215 E C 2.111 178.711 176.600 0.001 0.000 0.989 215 E CA 1.073 57.475 56.400 0.004 0.000 0.824 215 E CB -0.231 29.483 29.700 0.022 0.000 0.756 215 E HN 0.611 nan 8.360 nan 0.000 0.477 216 A N -0.173 122.665 122.820 0.030 0.000 2.208 216 A HA 0.221 4.541 4.320 -0.001 0.000 0.209 216 A C 1.705 179.198 177.584 -0.152 0.000 1.161 216 A CA 0.926 52.968 52.037 0.008 0.000 0.782 216 A CB -0.080 19.018 19.000 0.164 0.000 0.816 216 A HN 0.344 nan 8.150 nan 0.000 0.477 217 G N -2.707 106.016 108.800 -0.129 0.000 2.179 217 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.220 217 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.220 217 G C 0.006 174.756 174.900 -0.250 0.000 0.990 217 G CA 0.037 45.012 45.100 -0.208 0.000 0.646 217 G HN 0.380 nan 8.290 nan 0.000 0.517 218 Y N 1.165 121.433 120.300 -0.054 0.000 2.314 218 Y HA 0.566 5.115 4.550 -0.002 0.000 0.334 218 Y C 1.166 177.031 175.900 -0.059 0.000 1.266 218 Y CA 0.083 58.154 58.100 -0.049 0.000 1.391 218 Y CB 0.740 39.167 38.460 -0.055 0.000 1.306 218 Y HN 0.430 nan 8.280 nan 0.000 0.558 219 A N 4.369 127.271 122.820 0.137 0.000 2.477 219 A HA 0.147 4.466 4.320 -0.001 0.000 0.246 219 A C -1.374 176.248 177.584 0.063 0.000 1.078 219 A CA -1.174 50.912 52.037 0.081 0.000 0.770 219 A CB -0.218 18.839 19.000 0.094 0.000 1.011 219 A HN 0.648 nan 8.150 nan 0.000 0.494 220 P HA -0.251 nan 4.420 nan 0.000 0.216 220 P C 1.078 178.507 177.300 0.215 0.000 1.150 220 P CA 1.715 64.872 63.100 0.095 0.000 0.843 220 P CB 0.086 31.910 31.700 0.207 0.000 0.787 221 E N -0.161 120.142 120.200 0.171 0.000 2.110 221 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 221 E C 1.906 178.695 176.600 0.315 0.000 0.988 221 E CA 1.200 57.714 56.400 0.190 0.000 0.804 221 E CB -1.020 28.779 29.700 0.164 0.000 0.745 221 E HN 0.179 nan 8.360 nan 0.000 0.458 222 M N 1.196 120.951 119.600 0.260 0.000 2.099 222 M HA 0.010 4.489 4.480 -0.001 0.000 0.262 222 M C 2.558 178.981 176.300 0.205 0.000 1.067 222 M CA 1.593 57.045 55.300 0.254 0.000 1.124 222 M CB -1.230 31.457 32.600 0.146 0.000 1.353 222 M HN 0.256 nan 8.290 nan 0.000 0.410 223 A N -0.711 122.170 122.820 0.100 0.000 1.908 223 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 223 A C 2.163 179.908 177.584 0.269 0.000 1.181 223 A CA 1.569 53.614 52.037 0.013 0.000 0.627 223 A CB -1.210 17.514 19.000 -0.459 0.000 0.818 223 A HN 0.530 nan 8.150 nan 0.000 0.445 224 Y N -0.863 119.623 120.300 0.310 0.000 2.145 224 Y HA -0.220 4.330 4.550 -0.001 0.000 0.286 224 Y C 2.013 177.983 175.900 0.116 0.000 1.145 224 Y CA 2.022 60.264 58.100 0.236 0.000 1.148 224 Y CB -0.435 38.048 38.460 0.038 0.000 0.981 224 Y HN 0.299 nan 8.280 nan 0.000 0.507 225 F N 0.527 120.608 119.950 0.220 0.000 2.102 225 F HA -0.215 4.311 4.527 -0.001 0.000 0.298 225 F C 2.316 178.148 175.800 0.053 0.000 1.105 225 F CA 1.480 59.561 58.000 0.135 0.000 1.239 225 F CB -0.166 38.910 39.000 0.125 0.000 0.991 225 F HN 0.042 nan 8.300 nan 0.000 0.474 226 E N -1.071 119.272 120.200 0.237 0.000 2.358 226 E HA -0.088 4.261 4.350 -0.001 0.000 0.195 226 E C 1.817 178.444 176.600 0.045 0.000 1.010 226 E CA 0.675 57.139 56.400 0.107 0.000 0.856 226 E CB -0.443 29.285 29.700 0.047 0.000 0.795 226 E HN 0.394 nan 8.360 nan 0.000 0.504 227 C N -0.495 118.825 119.300 0.033 0.000 3.230 227 C HA 0.267 4.726 4.460 -0.001 0.000 0.300 227 C C 1.855 176.802 174.990 -0.073 0.000 1.292 227 C CA -0.368 58.654 59.018 0.007 0.000 1.707 227 C CB -0.045 27.747 27.740 0.087 0.000 2.181 227 C HN 0.284 nan 8.230 nan 0.000 0.655 228 L N -0.794 120.317 121.223 -0.187 0.000 2.692 228 L HA 0.371 4.710 4.340 -0.001 0.000 0.175 228 L C 2.066 178.791 176.870 -0.242 0.000 1.112 228 L CA 1.320 55.988 54.840 -0.287 0.000 0.908 228 L CB -1.055 40.696 42.059 -0.513 0.000 1.672 228 L HN 0.226 nan 8.230 nan 0.000 0.500 229 H N 0.788 119.596 119.070 -0.436 0.000 2.321 229 H HA -0.142 4.413 4.556 -0.002 0.000 0.295 229 H C 1.348 176.701 175.328 0.042 0.000 1.102 229 H CA 2.581 58.559 56.048 -0.116 0.000 1.266 229 H CB 0.251 30.057 29.762 0.073 0.000 1.363 229 H HN 0.519 nan 8.280 nan 0.000 0.492 230 E N -0.461 119.809 120.200 0.117 0.000 2.502 230 E HA -0.029 4.320 4.350 -0.001 0.000 0.194 230 E C 1.587 178.182 176.600 -0.008 0.000 1.062 230 E CA 0.059 56.500 56.400 0.070 0.000 0.867 230 E CB 0.155 29.931 29.700 0.127 0.000 0.888 230 E HN 0.370 nan 8.360 nan 0.000 0.510 231 L N 1.349 122.545 121.223 -0.046 0.000 2.156 231 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 231 L C 2.117 178.956 176.870 -0.051 0.000 1.095 231 L CA 1.727 56.538 54.840 -0.049 0.000 0.770 231 L CB -0.178 41.841 42.059 -0.067 0.000 0.914 231 L HN -0.104 nan 8.230 nan 0.000 0.439 232 K N -0.668 119.687 120.400 -0.076 0.000 2.063 232 K HA -0.251 4.068 4.320 -0.001 0.000 0.208 232 K C 2.130 178.704 176.600 -0.043 0.000 1.048 232 K CA 2.008 58.253 56.287 -0.070 0.000 0.928 232 K CB -0.394 32.051 32.500 -0.092 0.000 0.713 232 K HN 0.329 nan 8.250 nan 0.000 0.442 233 L N 1.275 122.478 121.223 -0.033 0.000 2.012 233 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 233 L C 1.988 178.858 176.870 0.000 0.000 1.073 233 L CA 1.605 56.438 54.840 -0.012 0.000 0.748 233 L CB -0.421 41.636 42.059 -0.002 0.000 0.891 233 L HN 0.233 nan 8.230 nan 0.000 0.431 234 I N -0.984 119.585 120.570 -0.002 0.000 2.142 234 I HA -0.221 3.948 4.170 -0.001 0.000 0.240 234 I C 2.587 178.716 176.117 0.019 0.000 1.078 234 I CA 1.333 62.638 61.300 0.008 0.000 1.343 234 I CB -1.513 36.486 38.000 -0.001 0.000 1.046 234 I HN 0.122 nan 8.210 nan 0.000 0.405 235 V N 1.161 121.079 119.914 0.008 0.000 2.407 235 V HA -0.249 3.870 4.120 -0.001 0.000 0.248 235 V C 2.209 178.333 176.094 0.049 0.000 1.055 235 V CA 1.789 64.102 62.300 0.023 0.000 1.049 235 V CB -0.695 31.124 31.823 -0.007 0.000 0.662 235 V HN 0.311 nan 8.190 nan 0.000 0.455 236 D N 0.070 120.481 120.400 0.018 0.000 2.144 236 D HA -0.115 4.524 4.640 -0.001 0.000 0.199 236 D C 2.134 178.494 176.300 0.101 0.000 0.984 236 D CA 1.158 55.177 54.000 0.033 0.000 0.834 236 D CB -0.185 40.612 40.800 -0.005 0.000 0.955 236 D HN 0.337 nan 8.370 nan 0.000 0.465 237 L N -0.137 121.128 121.223 0.069 0.000 2.056 237 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 237 L C 2.559 179.479 176.870 0.083 0.000 1.078 237 L CA 0.776 55.658 54.840 0.070 0.000 0.749 237 L CB -0.256 41.833 42.059 0.050 0.000 0.901 237 L HN 0.040 nan 8.230 nan 0.000 0.433 238 M N -1.654 117.999 119.600 0.088 0.000 2.132 238 M HA -0.248 4.231 4.480 -0.001 0.000 0.263 238 M C 2.395 178.756 176.300 0.101 0.000 1.065 238 M CA 1.811 57.160 55.300 0.081 0.000 1.122 238 M CB -0.521 32.123 32.600 0.074 0.000 1.365 238 M HN 0.182 nan 8.290 nan 0.000 0.411 239 Y N 1.401 121.703 120.300 0.004 0.000 2.274 239 Y HA -0.223 4.326 4.550 -0.001 0.000 0.290 239 Y C 1.861 177.762 175.900 0.002 0.000 1.145 239 Y CA 1.833 59.934 58.100 0.002 0.000 1.203 239 Y CB -0.052 38.407 38.460 -0.000 0.000 0.984 239 Y HN 0.271 nan 8.280 nan 0.000 0.533 240 E N -1.513 118.770 120.200 0.139 0.000 2.250 240 E HA 0.103 4.453 4.350 -0.001 0.000 0.192 240 E C 1.628 178.219 176.600 -0.014 0.000 0.986 240 E CA 0.708 57.136 56.400 0.048 0.000 0.849 240 E CB 0.178 29.947 29.700 0.115 0.000 0.797 240 E HN 0.485 nan 8.360 nan 0.000 0.482 241 G N 0.013 108.814 108.800 0.001 0.000 3.738 241 G HA2 0.432 4.391 3.960 -0.001 0.000 0.241 241 G HA3 0.432 4.391 3.960 -0.001 0.000 0.241 241 G C 0.398 175.291 174.900 -0.013 0.000 1.068 241 G CA 0.049 45.140 45.100 -0.015 0.000 0.899 241 G HN 0.425 nan 8.290 nan 0.000 0.519 242 G N -0.044 108.755 108.800 -0.001 0.000 2.710 242 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.668 242 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.668 242 G C 0.821 175.744 174.900 0.038 0.000 1.320 242 G CA -0.280 44.826 45.100 0.010 0.000 0.860 242 G HN 0.353 nan 8.290 nan 0.000 0.538 243 I N 0.799 121.400 120.570 0.051 0.000 2.202 243 I HA -0.108 4.061 4.170 -0.001 0.000 0.242 243 I C 3.239 179.430 176.117 0.124 0.000 1.091 243 I CA 2.108 63.457 61.300 0.082 0.000 1.368 243 I CB -0.741 37.310 38.000 0.085 0.000 1.058 243 I HN 0.787 nan 8.210 nan 0.000 0.410 244 A N 1.254 124.146 122.820 0.120 0.000 1.883 244 A HA -0.307 4.012 4.320 -0.001 0.000 0.217 244 A C 2.062 179.768 177.584 0.203 0.000 1.186 244 A CA 2.557 54.712 52.037 0.196 0.000 0.624 244 A CB -1.079 17.968 19.000 0.079 0.000 0.822 244 A HN 0.541 nan 8.150 nan 0.000 0.444 245 N N -0.607 118.119 118.700 0.044 0.000 2.069 245 N HA -0.212 4.527 4.740 -0.001 0.000 0.191 245 N C 1.820 177.402 175.510 0.120 0.000 1.031 245 N CA 2.253 55.317 53.050 0.023 0.000 0.852 245 N CB -0.318 38.163 38.487 -0.010 0.000 1.018 245 N HN 0.394 nan 8.380 nan 0.000 0.423 246 M N 0.450 120.114 119.600 0.106 0.000 2.108 246 M HA -0.124 4.355 4.480 -0.001 0.000 0.261 246 M C 0.973 177.340 176.300 0.112 0.000 1.066 246 M CA 1.642 56.998 55.300 0.093 0.000 1.107 246 M CB -0.931 31.711 32.600 0.070 0.000 1.356 246 M HN 0.243 nan 8.290 nan 0.000 0.406 247 N N -0.276 118.519 118.700 0.159 0.000 2.309 247 N HA -0.135 4.604 4.740 -0.001 0.000 0.182 247 N C 1.400 176.968 175.510 0.098 0.000 1.018 247 N CA 1.182 54.298 53.050 0.109 0.000 0.876 247 N CB -0.484 38.083 38.487 0.133 0.000 0.972 247 N HN 0.457 nan 8.380 nan 0.000 0.434 248 Y N 0.751 121.070 120.300 0.031 0.000 2.457 248 Y HA 0.092 4.641 4.550 -0.002 0.000 0.292 248 Y C 2.386 178.294 175.900 0.014 0.000 1.125 248 Y CA 0.462 58.578 58.100 0.027 0.000 1.254 248 Y CB 0.023 38.500 38.460 0.029 0.000 1.012 248 Y HN -0.006 nan 8.280 nan 0.000 0.555 249 S N 0.054 115.846 115.700 0.154 0.000 2.425 249 S HA 0.077 4.546 4.470 -0.001 0.000 0.225 249 S C 0.956 175.580 174.600 0.040 0.000 1.024 249 S CA 0.257 58.507 58.200 0.083 0.000 0.951 249 S CB -0.471 62.770 63.200 0.068 0.000 0.796 249 S HN 0.400 nan 8.310 nan 0.000 0.498 250 I N 0.623 121.207 120.570 0.023 0.000 2.970 250 I HA 0.452 4.621 4.170 -0.001 0.000 0.310 250 I C 0.532 176.636 176.117 -0.022 0.000 1.010 250 I CA -1.052 60.245 61.300 -0.005 0.000 1.228 250 I CB 0.588 38.576 38.000 -0.020 0.000 1.433 250 I HN 0.075 nan 8.210 nan 0.000 0.573 251 S N 2.110 117.794 115.700 -0.026 0.000 2.576 251 S HA 0.107 4.576 4.470 -0.001 0.000 0.272 251 S C 0.710 175.282 174.600 -0.047 0.000 1.352 251 S CA -0.421 57.761 58.200 -0.031 0.000 1.021 251 S CB 0.644 63.829 63.200 -0.024 0.000 0.887 251 S HN 0.770 nan 8.310 nan 0.000 0.542 252 N N 1.905 120.578 118.700 -0.045 0.000 2.223 252 N HA -0.127 4.612 4.740 -0.001 0.000 0.185 252 N C 1.422 176.921 175.510 -0.018 0.000 1.016 252 N CA 0.903 53.925 53.050 -0.047 0.000 0.863 252 N CB -0.862 37.596 38.487 -0.049 0.000 0.983 252 N HN 0.708 nan 8.380 nan 0.000 0.429 253 N N 1.308 120.001 118.700 -0.012 0.000 2.084 253 N HA -0.048 4.691 4.740 -0.001 0.000 0.190 253 N C 1.515 177.032 175.510 0.012 0.000 1.030 253 N CA 1.324 54.386 53.050 0.021 0.000 0.849 253 N CB -0.209 38.281 38.487 0.005 0.000 1.012 253 N HN 0.213 nan 8.380 nan 0.000 0.423 254 A N 0.710 123.510 122.820 -0.033 0.000 1.898 254 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 254 A C 2.151 179.653 177.584 -0.137 0.000 1.181 254 A CA 1.568 53.566 52.037 -0.066 0.000 0.620 254 A CB -0.685 18.280 19.000 -0.059 0.000 0.819 254 A HN 0.541 nan 8.150 nan 0.000 0.442 255 E N -1.548 118.548 120.200 -0.173 0.000 2.051 255 E HA -0.253 4.096 4.350 -0.001 0.000 0.192 255 E C 1.858 178.113 176.600 -0.574 0.000 0.991 255 E CA 1.578 57.751 56.400 -0.379 0.000 0.799 255 E CB -0.328 29.195 29.700 -0.294 0.000 0.748 255 E HN 0.687 nan 8.360 nan 0.000 0.449 256 Y N 0.587 120.681 120.300 -0.342 0.000 2.200 256 Y HA -0.035 4.514 4.550 -0.001 0.000 0.290 256 Y C 2.112 177.932 175.900 -0.133 0.000 1.137 256 Y CA 1.833 59.825 58.100 -0.180 0.000 1.163 256 Y CB -0.735 37.697 38.460 -0.047 0.000 0.988 256 Y HN 0.101 nan 8.280 nan 0.000 0.518 257 G N -0.111 108.594 108.800 -0.159 0.000 2.442 257 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.219 257 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.219 257 G C 1.600 176.371 174.900 -0.214 0.000 1.141 257 G CA 0.973 45.963 45.100 -0.182 0.000 0.763 257 G HN 0.544 nan 8.290 nan 0.000 0.554 258 E N -0.274 119.777 120.200 -0.248 0.000 2.038 258 E HA -0.180 4.169 4.350 -0.001 0.000 0.195 258 E C 2.135 178.671 176.600 -0.106 0.000 1.000 258 E CA 0.926 57.205 56.400 -0.202 0.000 0.803 258 E CB -0.367 29.164 29.700 -0.281 0.000 0.750 258 E HN 0.703 nan 8.360 nan 0.000 0.448 259 Y N -0.067 120.151 120.300 -0.137 0.000 2.224 259 Y HA -0.202 4.348 4.550 -0.001 0.000 0.289 259 Y C 2.492 178.274 175.900 -0.197 0.000 1.146 259 Y CA 0.568 58.582 58.100 -0.143 0.000 1.182 259 Y CB 0.089 38.471 38.460 -0.130 0.000 0.983 259 Y HN 0.003 nan 8.280 nan 0.000 0.524 260 V N -0.826 118.982 119.914 -0.177 0.000 2.283 260 V HA -0.226 3.893 4.120 -0.001 0.000 0.243 260 V C 2.056 178.087 176.094 -0.105 0.000 1.039 260 V CA 2.338 64.513 62.300 -0.209 0.000 1.016 260 V CB -0.694 30.901 31.823 -0.380 0.000 0.650 260 V HN 0.377 nan 8.190 nan 0.000 0.449 261 T N -0.216 114.279 114.554 -0.099 0.000 3.009 261 T HA 0.071 4.420 4.350 -0.001 0.000 0.258 261 T C 1.898 176.579 174.700 -0.032 0.000 1.063 261 T CA 0.947 63.013 62.100 -0.057 0.000 1.139 261 T CB -0.290 68.543 68.868 -0.058 0.000 0.890 261 T HN 0.570 nan 8.240 nan 0.000 0.471 262 G N 3.176 111.961 108.800 -0.026 0.000 2.529 262 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.219 262 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.219 262 G C -0.330 174.572 174.900 0.005 0.000 1.177 262 G CA 0.894 45.992 45.100 -0.004 0.000 0.773 262 G HN 0.427 nan 8.290 nan 0.000 0.573 263 P HA 0.013 nan 4.420 nan 0.000 0.230 263 P C 1.064 178.366 177.300 0.004 0.000 1.158 263 P CA 1.062 64.167 63.100 0.009 0.000 0.769 263 P CB 0.127 31.833 31.700 0.009 0.000 0.807 264 E N -0.295 119.904 120.200 -0.002 0.000 2.122 264 E HA -0.035 4.314 4.350 -0.001 0.000 0.190 264 E C 2.075 178.675 176.600 0.001 0.000 0.977 264 E CA 0.578 56.977 56.400 -0.002 0.000 0.820 264 E CB -0.323 29.373 29.700 -0.006 0.000 0.770 264 E HN 0.045 nan 8.360 nan 0.000 0.462 265 V N 1.602 121.515 119.914 -0.001 0.000 2.323 265 V HA -0.115 4.004 4.120 -0.001 0.000 0.244 265 V C 1.126 177.222 176.094 0.003 0.000 1.041 265 V CA 0.917 63.217 62.300 0.001 0.000 1.025 265 V CB -0.020 31.801 31.823 -0.003 0.000 0.656 265 V HN 0.234 nan 8.190 nan 0.000 0.451 266 I N 2.962 123.535 120.570 0.004 0.000 2.268 266 I HA 0.262 4.432 4.170 -0.001 0.000 0.290 266 I C 0.065 176.189 176.117 0.012 0.000 1.125 266 I CA -0.280 61.024 61.300 0.008 0.000 1.236 266 I CB -0.690 37.316 38.000 0.010 0.000 1.469 266 I HN 0.502 nan 8.210 nan 0.000 0.512 267 N N 3.840 122.547 118.700 0.012 0.000 2.643 267 N HA 0.512 5.251 4.740 -0.001 0.000 0.305 267 N C 1.179 176.699 175.510 0.016 0.000 1.283 267 N CA -0.368 52.689 53.050 0.013 0.000 0.946 267 N CB 0.452 38.945 38.487 0.011 0.000 1.149 267 N HN 0.242 nan 8.380 nan 0.000 0.600 268 A N -0.432 122.398 122.820 0.015 0.000 1.917 268 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 268 A C 1.740 179.336 177.584 0.020 0.000 1.182 268 A CA 1.862 53.909 52.037 0.017 0.000 0.633 268 A CB -1.043 17.966 19.000 0.015 0.000 0.819 268 A HN 0.772 nan 8.150 nan 0.000 0.448 269 E N 0.105 120.316 120.200 0.019 0.000 2.106 269 E HA -0.065 4.284 4.350 -0.001 0.000 0.192 269 E C 2.295 178.909 176.600 0.023 0.000 0.984 269 E CA 1.314 57.727 56.400 0.020 0.000 0.806 269 E CB -0.395 29.316 29.700 0.018 0.000 0.750 269 E HN 0.549 nan 8.360 nan 0.000 0.458 270 S N 0.435 116.147 115.700 0.020 0.000 2.368 270 S HA -0.120 4.349 4.470 -0.001 0.000 0.225 270 S C 1.865 176.485 174.600 0.033 0.000 1.030 270 S CA 1.131 59.343 58.200 0.020 0.000 0.999 270 S CB -0.144 63.065 63.200 0.014 0.000 0.844 270 S HN 0.190 nan 8.310 nan 0.000 0.459 271 R N 1.111 121.633 120.500 0.037 0.000 2.092 271 R HA 0.049 4.388 4.340 -0.001 0.000 0.231 271 R C 2.545 178.878 176.300 0.056 0.000 1.119 271 R CA 1.169 57.300 56.100 0.051 0.000 0.970 271 R CB -0.441 29.883 30.300 0.040 0.000 0.864 271 R HN 0.395 nan 8.270 nan 0.000 0.440 272 A N 1.099 123.945 122.820 0.042 0.000 1.930 272 A HA -0.077 4.242 4.320 -0.001 0.000 0.217 272 A C 2.320 179.934 177.584 0.051 0.000 1.175 272 A CA 1.581 53.642 52.037 0.041 0.000 0.627 272 A CB -0.529 18.489 19.000 0.031 0.000 0.815 272 A HN 0.388 nan 8.150 nan 0.000 0.443 273 A N -0.609 122.239 122.820 0.048 0.000 1.930 273 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 273 A C 2.235 179.864 177.584 0.074 0.000 1.175 273 A CA 1.646 53.711 52.037 0.047 0.000 0.627 273 A CB -0.498 18.518 19.000 0.027 0.000 0.815 273 A HN 0.521 nan 8.150 nan 0.000 0.443 274 M N -1.569 118.091 119.600 0.102 0.000 2.117 274 M HA -0.152 4.327 4.480 -0.001 0.000 0.262 274 M C 2.435 178.899 176.300 0.273 0.000 1.065 274 M CA 1.709 57.137 55.300 0.215 0.000 1.114 274 M CB -0.280 32.484 32.600 0.273 0.000 1.361 274 M HN 0.345 nan 8.290 nan 0.000 0.408 275 R N 0.382 120.970 120.500 0.145 0.000 2.091 275 R HA -0.175 4.164 4.340 -0.001 0.000 0.238 275 R C 1.897 178.249 176.300 0.087 0.000 1.136 275 R CA 2.014 58.164 56.100 0.084 0.000 0.959 275 R CB -0.365 29.962 30.300 0.045 0.000 0.856 275 R HN 0.345 nan 8.270 nan 0.000 0.437 276 N N -0.156 118.595 118.700 0.085 0.000 2.120 276 N HA -0.130 4.609 4.740 -0.001 0.000 0.188 276 N C 1.471 177.039 175.510 0.097 0.000 1.024 276 N CA 1.557 54.653 53.050 0.076 0.000 0.852 276 N CB -0.108 38.416 38.487 0.061 0.000 1.003 276 N HN 0.268 nan 8.380 nan 0.000 0.424 277 A N 0.168 123.060 122.820 0.121 0.000 1.933 277 A HA -0.057 4.262 4.320 -0.001 0.000 0.218 277 A C 2.097 179.795 177.584 0.190 0.000 1.175 277 A CA 1.150 53.261 52.037 0.125 0.000 0.628 277 A CB -0.824 18.220 19.000 0.073 0.000 0.814 277 A HN 0.409 nan 8.150 nan 0.000 0.444 278 L N 0.070 121.448 121.223 0.257 0.000 2.056 278 L HA -0.097 4.242 4.340 -0.001 0.000 0.207 278 L C 2.242 179.178 176.870 0.110 0.000 1.078 278 L CA 2.630 57.585 54.840 0.192 0.000 0.749 278 L CB -0.576 41.460 42.059 -0.039 0.000 0.901 278 L HN 0.461 nan 8.230 nan 0.000 0.433 279 K N -0.600 119.852 120.400 0.087 0.000 2.097 279 K HA -0.227 4.092 4.320 -0.001 0.000 0.205 279 K C 2.429 179.085 176.600 0.094 0.000 1.050 279 K CA 1.359 57.690 56.287 0.073 0.000 0.938 279 K CB -0.185 32.349 32.500 0.056 0.000 0.718 279 K HN 0.289 nan 8.250 nan 0.000 0.442 280 R N 0.570 121.135 120.500 0.107 0.000 2.120 280 R HA -0.073 4.266 4.340 -0.001 0.000 0.234 280 R C 2.139 178.532 176.300 0.155 0.000 1.123 280 R CA 1.363 57.536 56.100 0.121 0.000 0.975 280 R CB -0.148 30.231 30.300 0.132 0.000 0.866 280 R HN 0.253 nan 8.270 nan 0.000 0.446 281 I N 0.431 121.104 120.570 0.172 0.000 2.233 281 I HA -0.252 3.917 4.170 -0.001 0.000 0.243 281 I C 2.300 178.563 176.117 0.242 0.000 1.093 281 I CA 1.278 62.707 61.300 0.214 0.000 1.380 281 I CB -0.190 37.930 38.000 0.199 0.000 1.067 281 I HN 0.268 nan 8.210 nan 0.000 0.413 282 Q N 0.297 120.210 119.800 0.188 0.000 2.170 282 Q HA -0.210 4.129 4.340 -0.001 0.000 0.203 282 Q C 0.919 177.010 176.000 0.152 0.000 0.976 282 Q CA 1.227 57.136 55.803 0.175 0.000 0.858 282 Q CB -0.062 28.739 28.738 0.106 0.000 0.907 282 Q HN 0.450 nan 8.270 nan 0.000 0.433 283 D N -1.156 119.316 120.400 0.120 0.000 2.328 283 D HA 0.094 4.733 4.640 -0.001 0.000 0.226 283 D C 0.902 177.250 176.300 0.080 0.000 1.066 283 D CA 0.726 54.776 54.000 0.084 0.000 0.861 283 D CB 0.410 41.246 40.800 0.060 0.000 0.912 283 D HN 0.374 nan 8.370 nan 0.000 0.521 284 G N 1.126 109.990 108.800 0.106 0.000 2.168 284 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.263 284 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.263 284 G C 1.133 175.973 174.900 -0.099 0.000 0.977 284 G CA 0.390 45.468 45.100 -0.036 0.000 0.659 284 G HN 0.283 nan 8.290 nan 0.000 0.533 285 E N -0.884 119.311 120.200 -0.008 0.000 2.107 285 E HA -0.051 4.298 4.350 -0.001 0.000 0.191 285 E C 1.862 178.457 176.600 -0.008 0.000 0.982 285 E CA 1.279 57.679 56.400 -0.001 0.000 0.809 285 E CB -0.184 29.540 29.700 0.039 0.000 0.756 285 E HN 0.761 nan 8.360 nan 0.000 0.459 286 Y N 1.533 121.809 120.300 -0.039 0.000 2.200 286 Y HA -0.132 4.418 4.550 -0.001 0.000 0.290 286 Y C 2.307 178.212 175.900 0.008 0.000 1.137 286 Y CA 1.600 59.698 58.100 -0.002 0.000 1.163 286 Y CB -0.270 38.200 38.460 0.017 0.000 0.988 286 Y HN -0.005 nan 8.280 nan 0.000 0.518 287 A N 0.719 123.378 122.820 -0.269 0.000 1.940 287 A HA -0.259 4.060 4.320 -0.001 0.000 0.219 287 A C 2.301 179.801 177.584 -0.139 0.000 1.176 287 A CA 2.057 53.946 52.037 -0.248 0.000 0.631 287 A CB -0.815 17.559 19.000 -1.044 0.000 0.814 287 A HN 0.561 nan 8.150 nan 0.000 0.446 288 K N -0.965 119.329 120.400 -0.176 0.000 2.097 288 K HA -0.090 4.229 4.320 -0.001 0.000 0.205 288 K C 2.054 178.585 176.600 -0.115 0.000 1.050 288 K CA 1.564 57.787 56.287 -0.106 0.000 0.938 288 K CB -0.238 32.214 32.500 -0.079 0.000 0.718 288 K HN 0.524 nan 8.250 nan 0.000 0.442 289 M N -0.346 119.155 119.600 -0.165 0.000 2.117 289 M HA -0.145 4.334 4.480 -0.001 0.000 0.262 289 M C 2.006 178.225 176.300 -0.136 0.000 1.065 289 M CA 1.478 56.692 55.300 -0.144 0.000 1.114 289 M CB -0.307 32.204 32.600 -0.148 0.000 1.361 289 M HN 0.150 nan 8.290 nan 0.000 0.408 290 F N 1.072 120.780 119.950 -0.404 0.000 2.146 290 F HA -0.091 4.435 4.527 -0.001 0.000 0.298 290 F C 1.914 177.622 175.800 -0.154 0.000 1.096 290 F CA 1.278 59.101 58.000 -0.295 0.000 1.275 290 F CB -0.274 38.488 39.000 -0.397 0.000 1.008 290 F HN -0.037 nan 8.300 nan 0.000 0.480 291 I N 0.102 120.557 120.570 -0.192 0.000 2.179 291 I HA -0.328 3.841 4.170 -0.001 0.000 0.242 291 I C 2.478 178.444 176.117 -0.252 0.000 1.088 291 I CA 1.930 63.100 61.300 -0.217 0.000 1.357 291 I CB -0.843 37.145 38.000 -0.019 0.000 1.051 291 I HN 0.281 nan 8.210 nan 0.000 0.409 292 T N -2.049 112.395 114.554 -0.184 0.000 2.951 292 T HA -0.163 4.186 4.350 -0.001 0.000 0.268 292 T C 1.656 176.226 174.700 -0.218 0.000 1.073 292 T CA 1.207 63.210 62.100 -0.162 0.000 1.134 292 T CB -0.203 68.604 68.868 -0.102 0.000 0.884 292 T HN 0.244 nan 8.240 nan 0.000 0.479 293 E N 2.121 122.162 120.200 -0.265 0.000 2.031 293 E HA 0.025 4.374 4.350 -0.001 0.000 0.193 293 E C 2.436 178.698 176.600 -0.564 0.000 0.994 293 E CA 1.770 58.000 56.400 -0.284 0.000 0.800 293 E CB -1.188 28.412 29.700 -0.166 0.000 0.752 293 E HN 0.537 nan 8.360 nan 0.000 0.447 294 G N 0.192 108.531 108.800 -0.769 0.000 2.418 294 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 294 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 294 G C 1.712 176.277 174.900 -0.560 0.000 1.158 294 G CA 1.127 45.637 45.100 -0.984 0.000 0.771 294 G HN 0.457 nan 8.290 nan 0.000 0.545 295 A N 0.804 123.419 122.820 -0.341 0.000 2.019 295 A HA 0.351 4.670 4.320 -0.001 0.000 0.219 295 A C 2.458 179.938 177.584 -0.173 0.000 1.164 295 A CA 1.951 53.871 52.037 -0.193 0.000 0.644 295 A CB -0.379 18.541 19.000 -0.134 0.000 0.805 295 A HN 0.836 nan 8.150 nan 0.000 0.449 296 A N -1.324 121.370 122.820 -0.210 0.000 2.337 296 A HA 0.359 4.679 4.320 -0.001 0.000 0.227 296 A C 0.742 178.245 177.584 -0.135 0.000 1.259 296 A CA 0.439 52.392 52.037 -0.140 0.000 0.870 296 A CB -0.644 18.290 19.000 -0.112 0.000 0.927 296 A HN 0.609 nan 8.150 nan 0.000 0.497 297 N N -0.937 117.634 118.700 -0.216 0.000 2.756 297 N HA -0.258 4.481 4.740 -0.001 0.000 0.248 297 N C -0.690 174.855 175.510 0.057 0.000 1.062 297 N CA 1.015 54.008 53.050 -0.095 0.000 0.696 297 N CB -2.445 36.065 38.487 0.040 0.000 0.946 297 N HN 0.607 nan 8.380 nan 0.000 0.548 298 Y N -4.576 115.721 120.300 -0.004 0.000 3.108 298 Y HA -0.275 4.274 4.550 -0.002 0.000 0.208 298 Y C -0.952 174.959 175.900 0.018 0.000 1.245 298 Y CA 0.474 58.583 58.100 0.015 0.000 1.171 298 Y CB -1.891 36.590 38.460 0.035 0.000 1.331 298 Y HN 0.363 nan 8.280 nan 0.000 0.534 299 P HA -0.199 nan 4.420 nan 0.000 0.217 299 P C 1.714 179.027 177.300 0.022 0.000 1.151 299 P CA 1.899 65.023 63.100 0.040 0.000 0.828 299 P CB 0.255 31.955 31.700 -0.000 0.000 0.788 300 S N -0.511 115.216 115.700 0.044 0.000 2.348 300 S HA -0.058 4.411 4.470 -0.001 0.000 0.219 300 S C 2.177 176.846 174.600 0.114 0.000 1.033 300 S CA 0.967 59.174 58.200 0.012 0.000 0.974 300 S CB -0.950 62.328 63.200 0.131 0.000 0.868 300 S HN -0.065 nan 8.310 nan 0.000 0.459 301 M N 0.922 120.692 119.600 0.283 0.000 2.159 301 M HA -0.090 4.390 4.480 -0.001 0.000 0.263 301 M C 2.340 178.759 176.300 0.197 0.000 1.063 301 M CA 1.665 57.163 55.300 0.330 0.000 1.110 301 M CB -1.033 31.752 32.600 0.308 0.000 1.374 301 M HN 0.362 nan 8.290 nan 0.000 0.411 302 T N 0.956 115.590 114.554 0.133 0.000 2.684 302 T HA -0.137 4.212 4.350 -0.001 0.000 0.267 302 T C 1.913 176.634 174.700 0.035 0.000 1.036 302 T CA 1.715 63.859 62.100 0.073 0.000 1.148 302 T CB -0.298 68.608 68.868 0.062 0.000 0.863 302 T HN 0.527 nan 8.240 nan 0.000 0.436 303 A N 0.091 122.895 122.820 -0.027 0.000 1.898 303 A HA -0.034 4.285 4.320 -0.001 0.000 0.216 303 A C 2.048 179.598 177.584 -0.056 0.000 1.181 303 A CA 1.245 53.227 52.037 -0.092 0.000 0.620 303 A CB -1.041 17.834 19.000 -0.208 0.000 0.819 303 A HN 0.634 nan 8.150 nan 0.000 0.442 304 Y N -0.161 120.162 120.300 0.037 0.000 2.181 304 Y HA -0.230 4.319 4.550 -0.001 0.000 0.288 304 Y C 2.790 178.704 175.900 0.023 0.000 1.146 304 Y CA 1.609 59.728 58.100 0.033 0.000 1.164 304 Y CB -0.160 38.323 38.460 0.037 0.000 0.982 304 Y HN 0.224 nan 8.280 nan 0.000 0.515 305 R N -0.101 120.505 120.500 0.176 0.000 2.081 305 R HA -0.176 4.163 4.340 -0.001 0.000 0.235 305 R C 2.367 178.705 176.300 0.064 0.000 1.131 305 R CA 1.460 57.616 56.100 0.093 0.000 0.960 305 R CB -0.355 29.982 30.300 0.061 0.000 0.856 305 R HN 0.316 nan 8.270 nan 0.000 0.436 306 R N 0.950 121.482 120.500 0.053 0.000 2.081 306 R HA -0.104 4.235 4.340 -0.001 0.000 0.235 306 R C 1.532 177.859 176.300 0.044 0.000 1.131 306 R CA 1.612 57.732 56.100 0.033 0.000 0.960 306 R CB -0.091 30.219 30.300 0.016 0.000 0.856 306 R HN 0.203 nan 8.270 nan 0.000 0.436 307 N N 0.883 119.622 118.700 0.064 0.000 2.188 307 N HA -0.124 4.615 4.740 -0.001 0.000 0.184 307 N C 1.296 176.871 175.510 0.107 0.000 1.018 307 N CA 1.073 54.172 53.050 0.082 0.000 0.858 307 N CB -0.480 38.071 38.487 0.105 0.000 0.989 307 N HN 0.289 nan 8.380 nan 0.000 0.426 308 N N 1.239 120.000 118.700 0.102 0.000 2.188 308 N HA -0.009 4.730 4.740 -0.001 0.000 0.184 308 N C 1.618 177.165 175.510 0.062 0.000 1.018 308 N CA 0.915 54.012 53.050 0.078 0.000 0.858 308 N CB -0.310 38.195 38.487 0.030 0.000 0.989 308 N HN 0.207 nan 8.380 nan 0.000 0.426 309 A N 0.635 123.481 122.820 0.043 0.000 1.972 309 A HA 0.027 4.346 4.320 -0.001 0.000 0.219 309 A C 2.075 179.677 177.584 0.030 0.000 1.169 309 A CA 1.788 53.838 52.037 0.023 0.000 0.635 309 A CB -0.470 18.538 19.000 0.013 0.000 0.810 309 A HN 0.303 nan 8.150 nan 0.000 0.446 310 A N -1.833 121.013 122.820 0.044 0.000 2.275 310 A HA 0.136 4.455 4.320 -0.001 0.000 0.212 310 A C 0.984 178.592 177.584 0.041 0.000 1.201 310 A CA -0.202 51.853 52.037 0.031 0.000 0.843 310 A CB -0.533 18.478 19.000 0.019 0.000 0.873 310 A HN 0.601 nan 8.150 nan 0.000 0.492 311 H N 1.475 120.533 119.070 -0.021 0.000 2.928 311 H HA 0.062 4.617 4.556 -0.002 0.000 0.338 311 H C -1.444 173.849 175.328 -0.058 0.000 1.047 311 H CA -0.958 55.072 56.048 -0.031 0.000 1.435 311 H CB 1.226 30.953 29.762 -0.057 0.000 1.428 311 H HN 0.115 nan 8.280 nan 0.000 0.590 312 P HA -0.180 nan 4.420 nan 0.000 0.220 312 P C 1.772 179.077 177.300 0.009 0.000 1.144 312 P CA 0.982 64.105 63.100 0.038 0.000 0.800 312 P CB 0.245 32.021 31.700 0.126 0.000 0.772 313 I N -0.350 120.132 120.570 -0.146 0.000 2.493 313 I HA -0.151 4.018 4.170 -0.001 0.000 0.254 313 I C 2.056 178.050 176.117 -0.205 0.000 1.160 313 I CA 1.289 62.199 61.300 -0.650 0.000 1.445 313 I CB -0.056 37.350 38.000 -0.990 0.000 1.086 313 I HN -0.177 nan 8.210 nan 0.000 0.433 314 E N 0.462 120.606 120.200 -0.093 0.000 2.107 314 E HA -0.202 4.147 4.350 -0.001 0.000 0.191 314 E C 2.057 178.603 176.600 -0.088 0.000 0.982 314 E CA 0.977 57.333 56.400 -0.074 0.000 0.809 314 E CB -0.162 29.517 29.700 -0.034 0.000 0.756 314 E HN 0.663 nan 8.360 nan 0.000 0.459 315 Q N 0.318 120.081 119.800 -0.061 0.000 1.990 315 Q HA -0.132 4.207 4.340 -0.001 0.000 0.200 315 Q C 2.294 178.232 176.000 -0.103 0.000 0.980 315 Q CA 1.103 56.870 55.803 -0.061 0.000 0.832 315 Q CB -0.221 28.504 28.738 -0.021 0.000 0.897 315 Q HN 0.141 nan 8.270 nan 0.000 0.427 316 I N 0.875 121.390 120.570 -0.091 0.000 2.315 316 I HA -0.111 4.058 4.170 -0.001 0.000 0.248 316 I C 1.972 177.843 176.117 -0.409 0.000 1.117 316 I CA 1.515 62.726 61.300 -0.149 0.000 1.404 316 I CB -0.701 37.300 38.000 0.003 0.000 1.071 316 I HN 0.188 nan 8.210 nan 0.000 0.419 317 G N -0.443 108.051 108.800 -0.510 0.000 2.422 317 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.218 317 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.218 317 G C 1.598 176.187 174.900 -0.519 0.000 1.146 317 G CA 0.834 45.389 45.100 -0.908 0.000 0.769 317 G HN 0.532 nan 8.290 nan 0.000 0.547 318 E N 0.519 120.545 120.200 -0.290 0.000 2.077 318 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 318 E C 2.384 178.858 176.600 -0.210 0.000 0.989 318 E CA 1.137 57.417 56.400 -0.199 0.000 0.800 318 E CB -0.067 29.555 29.700 -0.131 0.000 0.746 318 E HN 0.434 nan 8.360 nan 0.000 0.452 319 K N 0.255 120.523 120.400 -0.220 0.000 2.002 319 K HA -0.130 4.189 4.320 -0.001 0.000 0.209 319 K C 2.345 178.812 176.600 -0.222 0.000 1.048 319 K CA 1.368 57.544 56.287 -0.184 0.000 0.930 319 K CB -0.207 32.203 32.500 -0.151 0.000 0.714 319 K HN 0.172 nan 8.250 nan 0.000 0.438 320 L N 0.826 121.844 121.223 -0.342 0.000 2.046 320 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 320 L C 2.569 179.254 176.870 -0.308 0.000 1.077 320 L CA 1.232 55.855 54.840 -0.362 0.000 0.747 320 L CB -0.368 41.309 42.059 -0.637 0.000 0.896 320 L HN 0.160 nan 8.230 nan 0.000 0.432 321 R N -0.065 120.245 120.500 -0.318 0.000 2.120 321 R HA -0.129 4.210 4.340 -0.001 0.000 0.234 321 R C 2.339 178.503 176.300 -0.227 0.000 1.123 321 R CA 1.220 57.181 56.100 -0.231 0.000 0.975 321 R CB -0.445 29.755 30.300 -0.167 0.000 0.866 321 R HN 0.354 nan 8.270 nan 0.000 0.446 322 A N 0.728 123.433 122.820 -0.192 0.000 2.015 322 A HA -0.109 4.210 4.320 -0.001 0.000 0.219 322 A C 2.024 179.516 177.584 -0.153 0.000 1.163 322 A CA 1.081 53.025 52.037 -0.154 0.000 0.646 322 A CB -0.288 18.640 19.000 -0.120 0.000 0.806 322 A HN 0.196 nan 8.150 nan 0.000 0.448 323 M N -1.168 118.335 119.600 -0.162 0.000 2.419 323 M HA 0.110 4.590 4.480 -0.001 0.000 0.264 323 M C 0.135 176.322 176.300 -0.189 0.000 1.082 323 M CA 0.730 55.954 55.300 -0.127 0.000 1.119 323 M CB -0.124 32.428 32.600 -0.079 0.000 1.398 323 M HN 0.273 nan 8.290 nan 0.000 0.453 324 M N 1.670 121.050 119.600 -0.368 0.000 2.055 324 M HA 0.183 4.662 4.480 -0.001 0.000 0.347 324 M C -1.518 174.358 176.300 -0.705 0.000 1.123 324 M CA -1.710 53.111 55.300 -0.799 0.000 1.035 324 M CB 0.781 32.612 32.600 -1.283 0.000 1.484 324 M HN -0.202 nan 8.290 nan 0.000 0.428 325 P HA -0.176 nan 4.420 nan 0.000 0.218 325 P C 0.893 178.172 177.300 -0.035 0.000 1.148 325 P CA 1.736 64.774 63.100 -0.104 0.000 0.822 325 P CB -0.202 31.537 31.700 0.065 0.000 0.784 326 W N -0.093 121.232 121.300 0.041 0.000 2.611 326 W HA 0.193 4.853 4.660 -0.001 0.000 0.251 326 W C 0.886 177.426 176.519 0.036 0.000 1.265 326 W CA -0.407 56.961 57.345 0.037 0.000 1.295 326 W CB -1.325 28.161 29.460 0.044 0.000 1.129 326 W HN -0.209 nan 8.180 nan 0.000 0.630 327 I N 0.000 120.356 120.570 -0.357 0.000 2.984 327 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 327 I CA 0.000 61.173 61.300 -0.212 0.000 1.566 327 I CB 0.000 37.811 38.000 -0.315 0.000 1.214 327 I HN 0.000 nan 8.210 nan 0.000 0.494