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 1xi9_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIRASKRALS VEYXXXXXXX PARELEKKGI KVIRLNIGDP VKFDFQPPEH DATA SEQUENCE MKEAYCKAIK EGHNYYGDSE GLPELRKAIV EREKRKNGVD ITPDDVRVTA DATA SEQUENCE AVTEALQLIF GALLDPGDEI LVPGPSYPPY TGLVKFYGGK PVEYRTIEEE DATA SEQUENCE DWQPDIDDIR KKITDRTKAI AVINPNNPTG ALYDKKTLEE ILNIAGEYEI DATA SEQUENCE PVISDEIYDL MTYEGEHISP GSLTKDVPVI VMNGLSKVYF ATGWRLGYMY DATA SEQUENCE FVDPENKLSE VREAIDRLAR IRLCPNTPAQ FAAIAGLTGP MDYLKEYMKK DATA SEQUENCE LKERRDYIYK RLNEIPGIST TKPQGAFYIF PKIEVGPWKN DKEFVLDVLH DATA SEQUENCE NAHVLFVHGS GFGEYGAGHF RAVFLPPIEI LEEAMDRFEK FMKER 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.004 0.000 1.055 1 S CA 0.000 58.202 58.200 0.004 0.000 1.107 1 S CB 0.000 63.202 63.200 0.004 0.000 0.593 2 I N 2.829 123.402 120.570 0.005 0.000 2.291 2 I HA 0.402 4.572 4.170 -0.000 0.000 0.292 2 I C 0.323 176.444 176.117 0.007 0.000 1.064 2 I CA -0.568 60.736 61.300 0.006 0.000 1.269 2 I CB 0.513 38.517 38.000 0.006 0.000 1.418 2 I HN 0.379 nan 8.210 nan 0.000 0.485 3 R N 4.732 125.236 120.500 0.007 0.000 2.349 3 R HA 0.623 4.963 4.340 -0.000 0.000 0.299 3 R C -0.028 176.278 176.300 0.010 0.000 1.027 3 R CA -0.596 55.508 56.100 0.007 0.000 0.958 3 R CB 1.365 31.668 30.300 0.006 0.000 1.047 3 R HN 0.651 nan 8.270 nan 0.000 0.468 4 A N 1.662 124.489 122.820 0.012 0.000 2.346 4 A HA 0.144 4.464 4.320 -0.000 0.000 0.252 4 A C 0.375 177.971 177.584 0.019 0.000 1.089 4 A CA -0.199 51.848 52.037 0.018 0.000 0.797 4 A CB 0.337 19.348 19.000 0.019 0.000 1.047 4 A HN 0.661 nan 8.150 nan 0.000 0.494 5 S N 0.418 116.135 115.700 0.028 0.000 2.575 5 S HA 0.319 4.789 4.470 -0.000 0.000 0.295 5 S C 1.672 176.285 174.600 0.021 0.000 1.267 5 S CA 0.525 58.740 58.200 0.024 0.000 1.074 5 S CB 0.240 63.471 63.200 0.052 0.000 0.829 5 S HN 1.186 nan 8.310 nan 0.000 0.497 6 K N 5.455 125.856 120.400 0.001 0.000 2.044 6 K HA -0.209 4.110 4.320 -0.000 0.000 0.210 6 K C 2.000 178.603 176.600 0.005 0.000 1.049 6 K CA 2.190 58.477 56.287 -0.001 0.000 0.927 6 K CB -1.044 31.448 32.500 -0.013 0.000 0.713 6 K HN 0.970 nan 8.250 nan 0.000 0.443 7 R N -0.393 120.097 120.500 -0.017 0.000 2.189 7 R HA 0.264 4.604 4.340 -0.000 0.000 0.218 7 R C 2.461 178.848 176.300 0.145 0.000 1.074 7 R CA 1.138 57.231 56.100 -0.012 0.000 0.991 7 R CB -0.350 29.841 30.300 -0.181 0.000 0.883 7 R HN 0.320 nan 8.270 nan 0.000 0.457 8 A N 1.881 124.815 122.820 0.191 0.000 1.898 8 A HA 0.060 4.380 4.320 -0.000 0.000 0.214 8 A C 2.198 179.836 177.584 0.090 0.000 1.183 8 A CA 0.700 52.874 52.037 0.228 0.000 0.622 8 A CB -0.386 18.730 19.000 0.192 0.000 0.824 8 A HN 0.284 nan 8.150 nan 0.000 0.444 9 L N 0.714 121.973 121.223 0.060 0.000 2.265 9 L HA -0.148 4.192 4.340 -0.000 0.000 0.215 9 L C 2.699 179.587 176.870 0.029 0.000 1.117 9 L CA 1.422 56.281 54.840 0.032 0.000 0.782 9 L CB -0.282 41.791 42.059 0.023 0.000 0.914 9 L HN 0.619 nan 8.230 nan 0.000 0.441 10 S N -1.384 114.340 115.700 0.039 0.000 2.528 10 S HA 0.034 4.504 4.470 -0.000 0.000 0.219 10 S C 0.786 175.405 174.600 0.033 0.000 0.985 10 S CA -0.363 57.856 58.200 0.031 0.000 0.914 10 S CB -0.258 62.958 63.200 0.027 0.000 0.776 10 S HN 0.050 nan 8.310 nan 0.000 0.526 11 V N 3.805 123.741 119.914 0.036 0.000 2.421 11 V HA 0.246 4.366 4.120 -0.000 0.000 0.271 11 V C 0.181 176.281 176.094 0.010 0.000 1.031 11 V CA -0.019 62.286 62.300 0.008 0.000 1.032 11 V CB 0.058 31.849 31.823 -0.052 0.000 1.009 11 V HN 0.429 nan 8.190 nan 0.000 0.477 12 E N 3.604 123.820 120.200 0.027 0.000 2.232 12 E HA 0.562 4.912 4.350 -0.000 0.000 0.265 12 E C -1.032 175.641 176.600 0.121 0.000 1.001 12 E CA -0.495 55.934 56.400 0.048 0.000 0.870 12 E CB 2.558 32.272 29.700 0.022 0.000 1.175 12 E HN 0.561 nan 8.360 nan 0.000 0.407 22 A N 0.569 123.394 122.820 0.009 0.000 1.970 22 A HA 0.194 4.514 4.320 -0.000 0.000 0.216 22 A C 2.420 180.000 177.584 -0.007 0.000 1.170 22 A CA 2.432 54.468 52.037 -0.002 0.000 0.645 22 A CB -0.816 18.179 19.000 -0.009 0.000 0.816 22 A HN 0.267 nan 8.150 nan 0.000 0.447 23 R N -0.147 120.352 120.500 -0.002 0.000 2.120 23 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 23 R C 1.962 178.258 176.300 -0.006 0.000 1.123 23 R CA 2.026 58.123 56.100 -0.005 0.000 0.975 23 R CB -1.487 28.813 30.300 0.000 0.000 0.866 23 R HN 0.606 nan 8.270 nan 0.000 0.446 24 E N 0.671 120.872 120.200 0.002 0.000 2.106 24 E HA 0.016 4.366 4.350 -0.000 0.000 0.192 24 E C 2.308 178.908 176.600 -0.000 0.000 0.984 24 E CA 1.045 57.449 56.400 0.006 0.000 0.806 24 E CB -0.383 29.328 29.700 0.018 0.000 0.750 24 E HN 0.681 nan 8.360 nan 0.000 0.458 25 L N 0.366 121.586 121.223 -0.005 0.000 2.056 25 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 25 L C 2.698 179.528 176.870 -0.067 0.000 1.078 25 L CA 1.505 56.323 54.840 -0.037 0.000 0.749 25 L CB -0.467 41.565 42.059 -0.045 0.000 0.901 25 L HN 0.289 nan 8.230 nan 0.000 0.433 26 E N 0.009 120.177 120.200 -0.054 0.000 2.150 26 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 26 E C 2.134 178.708 176.600 -0.044 0.000 0.985 26 E CA 0.796 57.162 56.400 -0.056 0.000 0.814 26 E CB 0.049 29.723 29.700 -0.043 0.000 0.752 26 E HN 0.393 nan 8.360 nan 0.000 0.466 27 K N 0.681 121.063 120.400 -0.031 0.000 2.063 27 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 27 K C 2.026 178.610 176.600 -0.026 0.000 1.048 27 K CA 1.104 57.378 56.287 -0.023 0.000 0.928 27 K CB 0.062 32.555 32.500 -0.013 0.000 0.713 27 K HN -0.156 nan 8.250 nan 0.000 0.442 28 K N -0.491 119.890 120.400 -0.032 0.000 2.551 28 K HA 0.049 4.369 4.320 -0.000 0.000 0.192 28 K C 1.090 177.659 176.600 -0.051 0.000 1.027 28 K CA 0.606 56.872 56.287 -0.035 0.000 1.059 28 K CB -0.132 32.348 32.500 -0.032 0.000 0.831 28 K HN 0.645 nan 8.250 nan 0.000 0.508 29 G N 0.928 109.694 108.800 -0.058 0.000 2.179 29 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 29 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 29 G C 0.181 175.021 174.900 -0.099 0.000 0.977 29 G CA 0.144 45.205 45.100 -0.064 0.000 0.641 29 G HN 0.530 nan 8.290 nan 0.000 0.533 30 I N 1.559 122.043 120.570 -0.143 0.000 2.452 30 I HA 0.503 4.673 4.170 -0.000 0.000 0.287 30 I C 0.999 176.985 176.117 -0.219 0.000 1.079 30 I CA 0.224 61.372 61.300 -0.254 0.000 1.387 30 I CB 0.802 38.561 38.000 -0.401 0.000 1.404 30 I HN 0.270 nan 8.210 nan 0.000 0.522 31 K N 6.786 127.072 120.400 -0.191 0.000 2.297 31 K HA 0.583 4.903 4.320 -0.000 0.000 0.286 31 K C -0.506 176.037 176.600 -0.096 0.000 1.053 31 K CA -0.540 55.680 56.287 -0.111 0.000 0.940 31 K CB 0.920 33.382 32.500 -0.064 0.000 1.019 31 K HN 0.585 nan 8.250 nan 0.000 0.475 32 V N -0.150 119.728 119.914 -0.059 0.000 2.495 32 V HA 0.686 4.806 4.120 -0.000 0.000 0.298 32 V C -0.084 176.001 176.094 -0.016 0.000 1.031 32 V CA -1.103 61.178 62.300 -0.031 0.000 0.871 32 V CB 1.204 33.004 31.823 -0.039 0.000 0.988 32 V HN 0.692 nan 8.190 nan 0.000 0.432 33 I N 4.628 125.186 120.570 -0.019 0.000 2.352 33 I HA 0.441 4.610 4.170 -0.000 0.000 0.290 33 I C 0.624 176.726 176.117 -0.026 0.000 1.036 33 I CA -0.205 61.095 61.300 0.000 0.000 1.336 33 I CB 0.870 38.873 38.000 0.005 0.000 1.407 33 I HN 0.586 nan 8.210 nan 0.000 0.497 34 R N 7.013 127.546 120.500 0.055 0.000 2.205 34 R HA 0.356 4.696 4.340 -0.000 0.000 0.342 34 R C 0.123 176.520 176.300 0.162 0.000 1.058 34 R CA -0.257 55.891 56.100 0.080 0.000 0.904 34 R CB 0.690 31.051 30.300 0.101 0.000 1.089 34 R HN 0.669 nan 8.270 nan 0.000 0.471 35 L N 3.082 124.354 121.223 0.082 0.000 2.818 35 L HA 0.080 4.420 4.340 -0.000 0.000 0.243 35 L C 1.105 178.124 176.870 0.248 0.000 1.185 35 L CA -0.025 54.911 54.840 0.161 0.000 0.988 35 L CB -0.104 42.064 42.059 0.181 0.000 1.292 35 L HN 0.625 nan 8.230 nan 0.000 0.519 36 N N 0.484 119.318 118.700 0.223 0.000 2.282 36 N HA 0.082 4.822 4.740 -0.000 0.000 0.185 36 N C 0.427 176.101 175.510 0.273 0.000 1.099 36 N CA 0.071 53.272 53.050 0.251 0.000 0.878 36 N CB 0.791 39.384 38.487 0.178 0.000 0.993 36 N HN 0.228 nan 8.380 nan 0.000 0.481 37 I N 0.925 121.662 120.570 0.279 0.000 2.339 37 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 37 I C 0.597 176.918 176.117 0.339 0.000 0.994 37 I CA -1.018 60.455 61.300 0.288 0.000 1.191 37 I CB 1.892 40.017 38.000 0.209 0.000 1.343 37 I HN -0.007 nan 8.210 nan 0.000 0.458 38 G N 3.825 112.886 108.800 0.434 0.000 3.452 38 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.258 38 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.258 38 G C -0.062 175.049 174.900 0.350 0.000 1.305 38 G CA 0.009 45.451 45.100 0.571 0.000 1.514 38 G HN 0.582 nan 8.290 nan 0.000 0.593 39 D N 0.615 121.112 120.400 0.162 0.000 2.472 39 D HA 0.268 4.908 4.640 -0.000 0.000 0.234 39 D C -1.209 175.098 176.300 0.011 0.000 1.088 39 D CA -2.352 51.700 54.000 0.086 0.000 0.882 39 D CB 2.227 43.084 40.800 0.095 0.000 1.037 39 D HN 0.034 nan 8.370 nan 0.000 0.520 40 P HA -0.125 nan 4.420 nan 0.000 0.220 40 P C 1.371 178.771 177.300 0.166 0.000 1.148 40 P CA 0.456 63.437 63.100 -0.198 0.000 0.803 40 P CB 0.489 31.938 31.700 -0.419 0.000 0.782 41 V N 0.431 120.409 119.914 0.105 0.000 2.970 41 V HA -0.099 4.021 4.120 -0.000 0.000 0.260 41 V C 2.307 178.406 176.094 0.008 0.000 1.100 41 V CA 1.281 63.630 62.300 0.081 0.000 1.122 41 V CB -1.112 30.729 31.823 0.030 0.000 0.721 41 V HN 0.102 nan 8.190 nan 0.000 0.483 42 K N -0.563 119.798 120.400 -0.065 0.000 2.504 42 K HA 0.060 4.380 4.320 -0.000 0.000 0.195 42 K C 0.590 176.852 176.600 -0.565 0.000 1.036 42 K CA 0.769 56.858 56.287 -0.331 0.000 0.984 42 K CB -0.039 32.176 32.500 -0.475 0.000 0.788 42 K HN 0.450 nan 8.250 nan 0.000 0.488 43 F N 0.489 120.470 119.950 0.052 0.000 3.036 43 F HA 0.085 4.612 4.527 -0.000 0.000 0.274 43 F C 0.853 176.651 175.800 -0.004 0.000 1.474 43 F CA -0.888 57.148 58.000 0.060 0.000 0.987 43 F CB -0.028 39.050 39.000 0.130 0.000 1.877 43 F HN -0.102 nan 8.300 nan 0.000 0.421 44 D N 0.303 120.739 120.400 0.060 0.000 3.072 44 D HA 0.176 4.816 4.640 -0.000 0.000 0.250 44 D C -1.081 174.799 176.300 -0.700 0.000 1.304 44 D CA 0.258 54.086 54.000 -0.286 0.000 0.861 44 D CB -0.905 39.716 40.800 -0.298 0.000 1.062 44 D HN 0.062 nan 8.370 nan 0.000 0.481 45 F N 0.081 119.890 119.950 -0.234 0.000 2.561 45 F HA 0.404 4.931 4.527 -0.000 0.000 0.313 45 F C 0.284 175.929 175.800 -0.260 0.000 1.126 45 F CA -0.832 56.808 58.000 -0.600 0.000 0.918 45 F CB 2.226 40.716 39.000 -0.850 0.000 1.199 45 F HN -0.227 nan 8.300 nan 0.000 0.444 46 Q N 2.876 122.692 119.800 0.028 0.000 2.456 46 Q HA 0.438 4.778 4.340 -0.000 0.000 0.283 46 Q C -2.783 173.316 176.000 0.165 0.000 1.084 46 Q CA -2.180 53.685 55.803 0.103 0.000 0.801 46 Q CB 2.960 31.759 28.738 0.102 0.000 1.434 46 Q HN 0.209 nan 8.270 nan 0.000 0.419 47 P HA 0.103 nan 4.420 nan 0.000 0.268 47 P C -2.427 174.880 177.300 0.012 0.000 1.205 47 P CA -0.898 62.179 63.100 -0.040 0.000 0.771 47 P CB -0.362 31.090 31.700 -0.412 0.000 0.858 48 P HA 0.005 nan 4.420 nan 0.000 0.270 48 P C 0.917 178.190 177.300 -0.046 0.000 1.223 48 P CA 0.147 63.175 63.100 -0.120 0.000 0.785 48 P CB 0.794 32.243 31.700 -0.417 0.000 0.923 49 E N 1.317 121.567 120.200 0.083 0.000 2.077 49 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 49 E C 1.868 178.544 176.600 0.126 0.000 0.989 49 E CA 1.617 58.087 56.400 0.117 0.000 0.800 49 E CB -0.803 28.975 29.700 0.130 0.000 0.746 49 E HN 0.553 nan 8.360 nan 0.000 0.452 50 H N -0.668 118.455 119.070 0.087 0.000 2.491 50 H HA -0.031 4.525 4.556 -0.000 0.000 0.290 50 H C 1.795 177.199 175.328 0.128 0.000 1.050 50 H CA 1.306 57.411 56.048 0.095 0.000 1.309 50 H CB -0.446 29.367 29.762 0.086 0.000 1.392 50 H HN 0.274 nan 8.280 nan 0.000 0.554 51 M N 0.724 120.152 119.600 -0.286 0.000 2.248 51 M HA -0.020 4.460 4.480 -0.000 0.000 0.265 51 M C 2.375 178.822 176.300 0.245 0.000 1.079 51 M CA 0.982 56.282 55.300 -0.001 0.000 1.150 51 M CB 0.089 32.703 32.600 0.025 0.000 1.366 51 M HN 0.108 nan 8.290 nan 0.000 0.433 52 K N 0.282 120.850 120.400 0.279 0.000 1.991 52 K HA -0.235 4.085 4.320 -0.000 0.000 0.212 52 K C 1.935 178.620 176.600 0.143 0.000 1.049 52 K CA 1.742 58.190 56.287 0.269 0.000 0.932 52 K CB -0.313 32.318 32.500 0.217 0.000 0.717 52 K HN 0.095 nan 8.250 nan 0.000 0.441 53 E N 1.054 121.324 120.200 0.116 0.000 2.097 53 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 53 E C 1.734 178.380 176.600 0.077 0.000 1.000 53 E CA 1.834 58.286 56.400 0.087 0.000 0.804 53 E CB -0.277 29.480 29.700 0.095 0.000 0.740 53 E HN 0.321 nan 8.360 nan 0.000 0.454 54 A N -0.650 122.225 122.820 0.093 0.000 1.933 54 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 54 A C 2.218 179.832 177.584 0.049 0.000 1.175 54 A CA 1.548 53.630 52.037 0.075 0.000 0.628 54 A CB -0.941 18.117 19.000 0.096 0.000 0.814 54 A HN 0.468 nan 8.150 nan 0.000 0.444 55 Y N 0.223 120.456 120.300 -0.112 0.000 2.114 55 Y HA -0.248 4.302 4.550 -0.000 0.000 0.284 55 Y C 2.770 178.558 175.900 -0.186 0.000 1.143 55 Y CA 1.075 59.033 58.100 -0.236 0.000 1.135 55 Y CB -1.009 37.148 38.460 -0.504 0.000 0.980 55 Y HN 0.408 nan 8.280 nan 0.000 0.499 56 C N 0.461 119.817 119.300 0.092 0.000 2.413 56 C HA -0.185 4.275 4.460 -0.000 0.000 0.276 56 C C 2.773 177.758 174.990 -0.008 0.000 1.248 56 C CA 1.562 60.586 59.018 0.010 0.000 1.742 56 C CB -1.111 26.623 27.740 -0.009 0.000 2.017 56 C HN 0.541 nan 8.230 nan 0.000 0.481 57 K N 1.218 121.611 120.400 -0.012 0.000 2.057 57 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 57 K C 2.162 178.700 176.600 -0.103 0.000 1.050 57 K CA 1.477 57.738 56.287 -0.043 0.000 0.935 57 K CB -0.305 32.179 32.500 -0.026 0.000 0.715 57 K HN 0.390 nan 8.250 nan 0.000 0.439 58 A N 1.660 124.372 122.820 -0.180 0.000 1.883 58 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 58 A C 2.082 179.570 177.584 -0.160 0.000 1.186 58 A CA 1.684 53.512 52.037 -0.349 0.000 0.624 58 A CB -0.626 18.088 19.000 -0.477 0.000 0.822 58 A HN 0.358 nan 8.150 nan 0.000 0.444 59 I N -0.147 120.369 120.570 -0.091 0.000 2.090 59 I HA -0.280 3.890 4.170 -0.000 0.000 0.236 59 I C 3.124 179.184 176.117 -0.095 0.000 1.064 59 I CA 2.046 63.301 61.300 -0.075 0.000 1.324 59 I CB -0.581 37.400 38.000 -0.030 0.000 1.044 59 I HN 0.429 nan 8.210 nan 0.000 0.399 60 K N 0.771 121.126 120.400 -0.075 0.000 2.074 60 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 60 K C 1.790 178.333 176.600 -0.096 0.000 1.048 60 K CA 2.062 58.305 56.287 -0.072 0.000 0.926 60 K CB -1.188 31.282 32.500 -0.052 0.000 0.713 60 K HN 0.511 nan 8.250 nan 0.000 0.444 61 E N -1.301 118.832 120.200 -0.112 0.000 2.512 61 E HA 0.207 4.557 4.350 -0.000 0.000 0.195 61 E C 0.881 177.281 176.600 -0.334 0.000 1.083 61 E CA 0.254 56.559 56.400 -0.158 0.000 0.873 61 E CB -0.141 29.510 29.700 -0.083 0.000 0.897 61 E HN 0.715 nan 8.360 nan 0.000 0.514 62 G N 1.453 110.082 108.800 -0.285 0.000 2.141 62 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 62 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 62 G C -0.008 174.647 174.900 -0.409 0.000 0.982 62 G CA -0.255 44.670 45.100 -0.292 0.000 0.662 62 G HN 0.431 nan 8.290 nan 0.000 0.527 63 H N 1.107 119.980 119.070 -0.330 0.000 2.768 63 H HA 0.229 4.785 4.556 -0.000 0.000 0.219 63 H C 0.743 175.672 175.328 -0.665 0.000 1.898 63 H CA 0.142 55.821 56.048 -0.615 0.000 1.313 63 H CB -0.098 29.316 29.762 -0.579 0.000 1.701 63 H HN 0.339 nan 8.280 nan 0.000 0.534 64 N N 1.343 119.704 118.700 -0.565 0.000 2.238 64 N HA -0.004 4.736 4.740 -0.000 0.000 0.235 64 N C 0.022 175.384 175.510 -0.247 0.000 1.209 64 N CA -0.107 52.755 53.050 -0.312 0.000 0.879 64 N CB 0.806 39.190 38.487 -0.172 0.000 1.136 64 N HN 0.455 nan 8.380 nan 0.000 0.517 65 Y N -1.318 118.966 120.300 -0.026 0.000 2.480 65 Y HA 0.477 5.027 4.550 -0.000 0.000 0.323 65 Y C 0.235 176.133 175.900 -0.003 0.000 1.267 65 Y CA -1.418 56.641 58.100 -0.069 0.000 1.336 65 Y CB -0.034 38.418 38.460 -0.013 0.000 1.361 65 Y HN -0.147 nan 8.280 nan 0.000 0.518 66 Y N 0.994 121.471 120.300 0.294 0.000 2.511 66 Y HA 0.340 4.890 4.550 -0.000 0.000 0.332 66 Y C 1.010 177.081 175.900 0.285 0.000 1.177 66 Y CA -0.159 58.060 58.100 0.199 0.000 1.422 66 Y CB 0.643 39.175 38.460 0.119 0.000 1.271 66 Y HN 0.865 nan 8.280 nan 0.000 0.550 67 G N 1.520 110.546 108.800 0.376 0.000 2.531 67 G HA2 0.121 4.081 3.960 -0.000 0.000 0.313 67 G HA3 0.121 4.081 3.960 -0.000 0.000 0.313 67 G C -1.148 173.849 174.900 0.162 0.000 1.238 67 G CA -0.736 44.534 45.100 0.283 0.000 0.994 67 G HN 0.594 nan 8.290 nan 0.000 0.493 68 D N -0.891 119.572 120.400 0.105 0.000 2.525 68 D HA -0.001 4.639 4.640 -0.000 0.000 0.235 68 D C 1.974 178.299 176.300 0.041 0.000 1.137 68 D CA 0.675 54.707 54.000 0.054 0.000 0.868 68 D CB 0.952 41.773 40.800 0.034 0.000 1.180 68 D HN 0.238 nan 8.370 nan 0.000 0.465 69 S N 2.362 118.074 115.700 0.021 0.000 2.442 69 S HA -0.167 4.303 4.470 -0.000 0.000 0.236 69 S C 1.372 175.985 174.600 0.020 0.000 1.007 69 S CA 0.892 59.099 58.200 0.011 0.000 0.965 69 S CB -0.174 63.022 63.200 -0.007 0.000 0.773 69 S HN 0.637 nan 8.310 nan 0.000 0.504 70 E N 0.996 121.209 120.200 0.023 0.000 2.442 70 E HA 0.381 4.731 4.350 -0.000 0.000 0.195 70 E C 0.788 177.402 176.600 0.023 0.000 1.030 70 E CA 0.263 56.682 56.400 0.031 0.000 0.869 70 E CB 0.219 29.937 29.700 0.030 0.000 0.857 70 E HN 0.697 nan 8.360 nan 0.000 0.505 71 G N 0.726 109.534 108.800 0.012 0.000 2.674 71 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 71 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 71 G C -0.950 173.930 174.900 -0.032 0.000 1.195 71 G CA -1.171 43.922 45.100 -0.011 0.000 0.776 71 G HN 0.002 nan 8.290 nan 0.000 0.654 72 L N 2.486 123.670 121.223 -0.066 0.000 2.640 72 L HA 0.151 4.491 4.340 -0.000 0.000 0.280 72 L C -0.391 176.415 176.870 -0.106 0.000 1.229 72 L CA -0.111 54.669 54.840 -0.099 0.000 0.919 72 L CB 0.385 42.308 42.059 -0.226 0.000 1.168 72 L HN 0.431 nan 8.230 nan 0.000 0.496 73 P HA -0.181 nan 4.420 nan 0.000 0.216 73 P C 1.192 178.433 177.300 -0.098 0.000 1.150 73 P CA 1.228 64.287 63.100 -0.068 0.000 0.843 73 P CB 0.244 31.921 31.700 -0.040 0.000 0.787 74 E N -1.022 119.099 120.200 -0.131 0.000 2.077 74 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 74 E C 1.854 178.344 176.600 -0.184 0.000 0.989 74 E CA 0.808 57.115 56.400 -0.154 0.000 0.800 74 E CB -0.597 28.982 29.700 -0.202 0.000 0.746 74 E HN 0.124 nan 8.360 nan 0.000 0.452 75 L N 1.350 122.436 121.223 -0.229 0.000 2.072 75 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 75 L C 2.113 178.859 176.870 -0.207 0.000 1.079 75 L CA 1.586 56.288 54.840 -0.231 0.000 0.752 75 L CB -0.200 41.710 42.059 -0.248 0.000 0.906 75 L HN -0.074 nan 8.230 nan 0.000 0.436 76 R N -0.267 120.133 120.500 -0.166 0.000 2.105 76 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 76 R C 2.316 178.524 176.300 -0.153 0.000 1.135 76 R CA 1.691 57.702 56.100 -0.149 0.000 0.967 76 R CB -0.449 29.799 30.300 -0.088 0.000 0.861 76 R HN 0.394 nan 8.270 nan 0.000 0.442 77 K N 0.859 121.183 120.400 -0.128 0.000 2.057 77 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 77 K C 2.095 178.619 176.600 -0.128 0.000 1.049 77 K CA 1.367 57.588 56.287 -0.111 0.000 0.931 77 K CB -0.090 32.359 32.500 -0.085 0.000 0.714 77 K HN 0.147 nan 8.250 nan 0.000 0.440 78 A N 1.084 123.818 122.820 -0.143 0.000 1.933 78 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 78 A C 2.047 179.523 177.584 -0.180 0.000 1.175 78 A CA 1.345 53.300 52.037 -0.137 0.000 0.628 78 A CB -0.500 18.420 19.000 -0.133 0.000 0.814 78 A HN 0.346 nan 8.150 nan 0.000 0.444 79 I N -0.742 119.662 120.570 -0.277 0.000 2.163 79 I HA -0.209 3.961 4.170 -0.000 0.000 0.240 79 I C 2.375 178.299 176.117 -0.321 0.000 1.081 79 I CA 1.081 62.133 61.300 -0.413 0.000 1.353 79 I CB -0.395 37.214 38.000 -0.651 0.000 1.054 79 I HN 0.143 nan 8.210 nan 0.000 0.407 80 V N 0.860 120.612 119.914 -0.270 0.000 2.278 80 V HA -0.355 3.765 4.120 -0.000 0.000 0.251 80 V C 2.382 178.375 176.094 -0.168 0.000 1.062 80 V CA 2.231 64.394 62.300 -0.228 0.000 1.038 80 V CB -0.666 31.063 31.823 -0.156 0.000 0.646 80 V HN 0.469 nan 8.190 nan 0.000 0.447 81 E N -0.705 119.419 120.200 -0.125 0.000 2.046 81 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 81 E C 2.521 179.083 176.600 -0.062 0.000 0.982 81 E CA 0.723 57.076 56.400 -0.078 0.000 0.800 81 E CB -0.257 29.410 29.700 -0.056 0.000 0.756 81 E HN 0.295 nan 8.360 nan 0.000 0.449 82 R N 1.291 121.751 120.500 -0.067 0.000 2.091 82 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 82 R C 1.600 177.896 176.300 -0.008 0.000 1.136 82 R CA 1.369 57.459 56.100 -0.016 0.000 0.959 82 R CB -0.068 30.234 30.300 0.004 0.000 0.856 82 R HN 0.170 nan 8.270 nan 0.000 0.437 83 E N 0.340 120.496 120.200 -0.072 0.000 2.216 83 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 83 E C 2.166 178.739 176.600 -0.046 0.000 0.988 83 E CA 1.389 57.751 56.400 -0.063 0.000 0.834 83 E CB -0.136 29.401 29.700 -0.270 0.000 0.772 83 E HN 0.488 nan 8.360 nan 0.000 0.479 84 K N 1.754 122.115 120.400 -0.065 0.000 2.001 84 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 84 K C 2.131 178.728 176.600 -0.005 0.000 1.048 84 K CA 1.355 57.621 56.287 -0.035 0.000 0.932 84 K CB -0.734 31.741 32.500 -0.042 0.000 0.715 84 K HN -0.004 nan 8.250 nan 0.000 0.437 85 R N -0.163 120.337 120.500 -0.001 0.000 2.094 85 R HA -0.141 4.199 4.340 -0.000 0.000 0.239 85 R C 2.726 179.044 176.300 0.029 0.000 1.137 85 R CA 2.244 58.353 56.100 0.015 0.000 0.943 85 R CB -0.134 30.179 30.300 0.021 0.000 0.850 85 R HN 0.503 nan 8.270 nan 0.000 0.433 86 K N -0.464 119.962 120.400 0.044 0.000 2.098 86 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 86 K C 1.052 177.694 176.600 0.070 0.000 1.051 86 K CA 1.079 57.404 56.287 0.063 0.000 0.957 86 K CB 0.254 32.807 32.500 0.088 0.000 0.738 86 K HN 0.134 nan 8.250 nan 0.000 0.447 87 N N -0.644 118.100 118.700 0.073 0.000 2.205 87 N HA 0.058 4.798 4.740 -0.000 0.000 0.201 87 N C 0.595 176.138 175.510 0.056 0.000 1.128 87 N CA 0.824 53.924 53.050 0.083 0.000 0.867 87 N CB 1.316 39.885 38.487 0.137 0.000 0.996 87 N HN 0.395 nan 8.380 nan 0.000 0.503 88 G N 1.298 110.119 108.800 0.035 0.000 2.180 88 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.263 88 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.263 88 G C 0.383 175.296 174.900 0.022 0.000 0.989 88 G CA 0.931 46.045 45.100 0.023 0.000 0.692 88 G HN 0.346 nan 8.290 nan 0.000 0.526 89 V N -2.347 117.583 119.914 0.026 0.000 2.686 89 V HA 0.611 4.731 4.120 -0.000 0.000 0.295 89 V C -0.138 175.951 176.094 -0.008 0.000 1.055 89 V CA -0.965 61.352 62.300 0.028 0.000 1.050 89 V CB 1.729 33.596 31.823 0.072 0.000 0.984 89 V HN 0.123 nan 8.190 nan 0.000 0.482 90 D N 5.266 125.668 120.400 0.005 0.000 2.427 90 D HA 0.598 5.238 4.640 -0.000 0.000 0.226 90 D C -0.145 176.152 176.300 -0.005 0.000 1.076 90 D CA 0.178 54.172 54.000 -0.009 0.000 0.849 90 D CB 1.629 42.431 40.800 0.002 0.000 1.052 90 D HN 0.816 nan 8.370 nan 0.000 0.515 91 I N -1.427 119.119 120.570 -0.041 0.000 3.042 91 I HA 0.629 4.799 4.170 -0.000 0.000 0.310 91 I C 0.046 176.137 176.117 -0.044 0.000 1.117 91 I CA -0.906 60.375 61.300 -0.032 0.000 1.003 91 I CB 2.390 40.337 38.000 -0.089 0.000 1.228 91 I HN 0.067 nan 8.210 nan 0.000 0.443 92 T N -0.775 113.770 114.554 -0.015 0.000 2.950 92 T HA 0.566 4.916 4.350 -0.000 0.000 0.288 92 T C -2.220 172.468 174.700 -0.020 0.000 1.035 92 T CA -2.040 60.048 62.100 -0.019 0.000 1.028 92 T CB 1.720 70.588 68.868 -0.001 0.000 1.109 92 T HN 0.455 nan 8.240 nan 0.000 0.514 93 P HA -0.079 nan 4.420 nan 0.000 0.218 93 P C 0.841 178.148 177.300 0.011 0.000 1.146 93 P CA 1.041 64.124 63.100 -0.029 0.000 0.813 93 P CB -0.005 31.674 31.700 -0.036 0.000 0.778 94 D N -1.104 119.311 120.400 0.025 0.000 2.363 94 D HA -0.068 4.572 4.640 -0.000 0.000 0.220 94 D C 0.650 177.014 176.300 0.107 0.000 0.994 94 D CA 0.776 54.805 54.000 0.048 0.000 0.890 94 D CB -0.191 40.623 40.800 0.024 0.000 0.906 94 D HN 0.265 nan 8.370 nan 0.000 0.530 95 D N 0.341 120.827 120.400 0.143 0.000 2.339 95 D HA 0.036 4.676 4.640 -0.000 0.000 0.217 95 D C 0.313 176.840 176.300 0.378 0.000 1.050 95 D CA 0.182 54.364 54.000 0.303 0.000 0.856 95 D CB 1.356 42.301 40.800 0.242 0.000 0.922 95 D HN 0.011 nan 8.370 nan 0.000 0.518 96 V N 1.667 121.709 119.914 0.214 0.000 2.555 96 V HA 0.423 4.543 4.120 -0.000 0.000 0.302 96 V C -0.046 176.133 176.094 0.142 0.000 1.038 96 V CA -0.765 61.624 62.300 0.148 0.000 0.887 96 V CB 2.426 34.256 31.823 0.011 0.000 0.991 96 V HN -0.128 nan 8.190 nan 0.000 0.434 97 R N 2.981 123.561 120.500 0.132 0.000 2.513 97 R HA 0.571 4.911 4.340 -0.000 0.000 0.301 97 R C -1.120 175.238 176.300 0.097 0.000 0.968 97 R CA -0.699 55.467 56.100 0.110 0.000 0.872 97 R CB 1.957 32.340 30.300 0.138 0.000 1.177 97 R HN 0.481 nan 8.270 nan 0.000 0.444 98 V N 2.809 122.763 119.914 0.068 0.000 2.583 98 V HA 0.441 4.561 4.120 -0.000 0.000 0.287 98 V C 0.883 177.007 176.094 0.050 0.000 1.051 98 V CA -0.228 62.113 62.300 0.070 0.000 1.010 98 V CB 1.300 33.134 31.823 0.018 0.000 0.988 98 V HN 0.958 nan 8.190 nan 0.000 0.478 99 T N 1.087 115.670 114.554 0.048 0.000 2.887 99 T HA 0.720 5.070 4.350 -0.000 0.000 0.292 99 T C -0.129 174.583 174.700 0.021 0.000 1.087 99 T CA -0.383 61.730 62.100 0.021 0.000 1.009 99 T CB 1.957 70.821 68.868 -0.007 0.000 1.203 99 T HN 0.917 nan 8.240 nan 0.000 0.518 100 A N 1.403 124.233 122.820 0.018 0.000 3.037 100 A HA 0.692 5.012 4.320 -0.000 0.000 0.272 100 A C 1.181 178.773 177.584 0.014 0.000 1.723 100 A CA 0.195 52.248 52.037 0.027 0.000 1.413 100 A CB -2.218 16.800 19.000 0.030 0.000 1.112 100 A HN 2.338 nan 8.150 nan 0.000 0.606 101 A N -0.126 122.698 122.820 0.007 0.000 6.624 101 A HA -0.121 4.199 4.320 -0.000 0.000 0.226 101 A C 1.061 178.608 177.584 -0.062 0.000 2.318 101 A CA 0.172 52.197 52.037 -0.019 0.000 0.686 101 A CB -1.643 17.360 19.000 0.005 0.000 0.893 101 A HN 1.349 nan 8.150 nan 0.000 0.362 102 V N 0.040 119.900 119.914 -0.089 0.000 2.548 102 V HA -0.165 3.955 4.120 -0.000 0.000 0.249 102 V C 2.612 178.653 176.094 -0.088 0.000 1.055 102 V CA 2.884 65.113 62.300 -0.119 0.000 1.065 102 V CB -1.136 30.608 31.823 -0.132 0.000 0.681 102 V HN 1.077 nan 8.190 nan 0.000 0.462 103 T N -0.266 114.264 114.554 -0.039 0.000 2.624 103 T HA -0.310 4.040 4.350 -0.000 0.000 0.268 103 T C 1.895 176.567 174.700 -0.046 0.000 1.041 103 T CA 2.205 64.288 62.100 -0.028 0.000 1.159 103 T CB -0.235 68.629 68.868 -0.006 0.000 0.863 103 T HN 0.609 nan 8.240 nan 0.000 0.434 104 E N 0.401 120.579 120.200 -0.036 0.000 2.106 104 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 104 E C 2.444 179.011 176.600 -0.056 0.000 0.984 104 E CA 0.845 57.229 56.400 -0.026 0.000 0.806 104 E CB -0.187 29.508 29.700 -0.008 0.000 0.750 104 E HN 0.468 nan 8.360 nan 0.000 0.458 105 A N 1.288 124.052 122.820 -0.093 0.000 1.873 105 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 105 A C 2.205 179.655 177.584 -0.224 0.000 1.193 105 A CA 1.406 53.356 52.037 -0.144 0.000 0.629 105 A CB -0.836 18.057 19.000 -0.177 0.000 0.826 105 A HN 0.298 nan 8.150 nan 0.000 0.447 106 L N -0.896 120.163 121.223 -0.273 0.000 2.012 106 L HA -0.302 4.038 4.340 -0.000 0.000 0.210 106 L C 2.972 179.685 176.870 -0.263 0.000 1.073 106 L CA 1.894 56.460 54.840 -0.457 0.000 0.748 106 L CB -0.668 41.160 42.059 -0.384 0.000 0.891 106 L HN 0.511 nan 8.230 nan 0.000 0.431 107 Q N -0.227 119.555 119.800 -0.030 0.000 2.061 107 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 107 Q C 2.362 178.386 176.000 0.040 0.000 0.984 107 Q CA 1.448 57.343 55.803 0.153 0.000 0.846 107 Q CB -0.242 28.583 28.738 0.146 0.000 0.902 107 Q HN 0.508 nan 8.270 nan 0.000 0.421 108 L N 0.075 121.274 121.223 -0.040 0.000 2.046 108 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 108 L C 2.311 179.118 176.870 -0.105 0.000 1.077 108 L CA 0.979 55.785 54.840 -0.057 0.000 0.747 108 L CB -0.366 41.675 42.059 -0.030 0.000 0.896 108 L HN 0.245 nan 8.230 nan 0.000 0.432 109 I N -1.054 119.406 120.570 -0.183 0.000 2.163 109 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 109 I C 2.344 178.372 176.117 -0.149 0.000 1.081 109 I CA 1.592 62.768 61.300 -0.207 0.000 1.353 109 I CB -0.316 37.465 38.000 -0.364 0.000 1.054 109 I HN 0.073 nan 8.210 nan 0.000 0.407 110 F N 0.652 120.542 119.950 -0.101 0.000 2.113 110 F HA -0.109 4.418 4.527 -0.000 0.000 0.297 110 F C 2.658 178.168 175.800 -0.483 0.000 1.103 110 F CA 0.790 58.705 58.000 -0.140 0.000 1.248 110 F CB -0.924 38.118 39.000 0.071 0.000 0.999 110 F HN 0.076 nan 8.300 nan 0.000 0.475 111 G N 0.000 108.397 108.800 -0.672 0.000 2.469 111 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 111 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 111 G C 1.723 176.412 174.900 -0.351 0.000 1.150 111 G CA 0.911 45.466 45.100 -0.908 0.000 0.763 111 G HN 0.442 nan 8.290 nan 0.000 0.561 112 A N -0.776 121.935 122.820 -0.182 0.000 2.123 112 A HA 0.415 4.735 4.320 -0.000 0.000 0.214 112 A C 2.141 179.698 177.584 -0.045 0.000 1.152 112 A CA 1.067 53.053 52.037 -0.085 0.000 0.728 112 A CB -0.061 18.912 19.000 -0.044 0.000 0.814 112 A HN 0.368 nan 8.150 nan 0.000 0.464 113 L N -1.129 120.080 121.223 -0.023 0.000 2.425 113 L HA 0.425 4.765 4.340 -0.000 0.000 0.215 113 L C 0.303 177.195 176.870 0.035 0.000 1.065 113 L CA 0.812 55.673 54.840 0.034 0.000 0.842 113 L CB 0.056 42.178 42.059 0.105 0.000 1.033 113 L HN 0.236 nan 8.230 nan 0.000 0.474 114 L N 0.991 122.225 121.223 0.018 0.000 2.275 114 L HA 0.326 4.666 4.340 -0.000 0.000 0.288 114 L C -0.656 176.226 176.870 0.020 0.000 1.046 114 L CA -0.503 54.358 54.840 0.036 0.000 0.805 114 L CB 0.974 43.075 42.059 0.070 0.000 1.193 114 L HN 0.021 nan 8.230 nan 0.000 0.426 115 D N 3.861 124.275 120.400 0.023 0.000 2.268 115 D HA 0.335 4.975 4.640 -0.000 0.000 0.249 115 D C -2.370 173.942 176.300 0.020 0.000 1.008 115 D CA -1.523 52.487 54.000 0.018 0.000 0.939 115 D CB 1.575 42.382 40.800 0.013 0.000 1.170 115 D HN 0.165 nan 8.370 nan 0.000 0.468 116 P HA 0.098 nan 4.420 nan 0.000 0.261 116 P C 0.767 178.070 177.300 0.006 0.000 1.183 116 P CA 0.733 63.836 63.100 0.005 0.000 0.761 116 P CB 0.443 32.140 31.700 -0.005 0.000 0.785 117 G N 2.138 110.941 108.800 0.004 0.000 2.199 117 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.254 117 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.254 117 G C 0.057 174.963 174.900 0.010 0.000 0.982 117 G CA -0.259 44.844 45.100 0.005 0.000 0.632 117 G HN 0.485 nan 8.290 nan 0.000 0.529 118 D N 1.349 121.758 120.400 0.014 0.000 2.382 118 D HA 0.471 5.111 4.640 -0.000 0.000 0.240 118 D C 0.756 177.064 176.300 0.013 0.000 1.146 118 D CA 0.452 54.463 54.000 0.019 0.000 0.897 118 D CB 0.664 41.480 40.800 0.028 0.000 1.197 118 D HN 0.581 nan 8.370 nan 0.000 0.432 119 E N 0.417 120.628 120.200 0.018 0.000 2.221 119 E HA 0.529 4.879 4.350 -0.000 0.000 0.268 119 E C -0.414 176.203 176.600 0.029 0.000 0.933 119 E CA -0.775 55.634 56.400 0.015 0.000 0.809 119 E CB 1.981 31.689 29.700 0.014 0.000 1.190 119 E HN 0.217 nan 8.360 nan 0.000 0.406 120 I N 2.910 123.496 120.570 0.026 0.000 2.478 120 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 120 I C -0.648 175.526 176.117 0.096 0.000 1.042 120 I CA -0.554 60.788 61.300 0.070 0.000 1.067 120 I CB 1.386 39.403 38.000 0.027 0.000 1.233 120 I HN 0.441 nan 8.210 nan 0.000 0.431 121 L N 6.853 128.163 121.223 0.145 0.000 2.313 121 L HA 0.364 4.704 4.340 -0.000 0.000 0.282 121 L C 0.116 177.154 176.870 0.281 0.000 1.092 121 L CA -0.384 54.591 54.840 0.225 0.000 0.831 121 L CB 0.967 43.179 42.059 0.254 0.000 1.159 121 L HN 0.426 nan 8.230 nan 0.000 0.442 122 V N 2.437 122.409 119.914 0.097 0.000 2.864 122 V HA 0.712 4.832 4.120 -0.000 0.000 0.314 122 V C -2.538 173.133 176.094 -0.704 0.000 1.073 122 V CA -2.459 59.772 62.300 -0.114 0.000 0.956 122 V CB 1.673 33.471 31.823 -0.042 0.000 1.023 122 V HN 0.454 nan 8.190 nan 0.000 0.435 123 P HA 0.396 nan 4.420 nan 0.000 0.272 123 P C -0.126 176.845 177.300 -0.548 0.000 1.223 123 P CA 0.347 62.795 63.100 -1.088 0.000 0.784 123 P CB 1.170 32.569 31.700 -0.502 0.000 0.923 124 G N 1.327 109.858 108.800 -0.448 0.000 2.683 124 G HA2 0.522 4.482 3.960 -0.000 0.000 0.299 124 G HA3 0.522 4.482 3.960 -0.000 0.000 0.299 124 G C -3.063 171.736 174.900 -0.168 0.000 1.432 124 G CA -1.610 43.395 45.100 -0.159 0.000 0.978 124 G HN 0.211 nan 8.290 nan 0.000 0.513 125 P HA 0.137 nan 4.420 nan 0.000 0.266 125 P C 0.293 177.437 177.300 -0.260 0.000 1.195 125 P CA -0.025 62.925 63.100 -0.249 0.000 0.768 125 P CB 0.981 32.239 31.700 -0.736 0.000 0.838 126 S N 2.093 117.749 115.700 -0.074 0.000 2.690 126 S HA 0.430 4.900 4.470 -0.000 0.000 0.291 126 S C -0.998 173.679 174.600 0.128 0.000 1.138 126 S CA -0.748 57.423 58.200 -0.049 0.000 1.013 126 S CB 0.675 63.859 63.200 -0.026 0.000 1.053 126 S HN 0.447 nan 8.310 nan 0.000 0.539 127 Y N 2.057 122.318 120.300 -0.064 0.000 2.341 127 Y HA 0.368 4.918 4.550 -0.000 0.000 0.340 127 Y C -2.161 173.827 175.900 0.147 0.000 0.997 127 Y CA -2.349 55.791 58.100 0.067 0.000 1.149 127 Y CB 1.278 39.727 38.460 -0.019 0.000 1.171 127 Y HN 0.487 nan 8.280 nan 0.000 0.494 128 P HA -0.157 nan 4.420 nan 0.000 0.216 128 P C -1.541 175.686 177.300 -0.121 0.000 1.153 128 P CA 1.805 64.779 63.100 -0.210 0.000 0.858 128 P CB -0.644 30.848 31.700 -0.347 0.000 0.789 129 P HA -0.206 nan 4.420 nan 0.000 0.216 129 P C 1.229 178.554 177.300 0.042 0.000 1.153 129 P CA 1.393 64.424 63.100 -0.115 0.000 0.858 129 P CB -0.579 30.998 31.700 -0.204 0.000 0.789 130 Y N -0.420 119.890 120.300 0.016 0.000 2.081 130 Y HA -0.231 4.319 4.550 -0.000 0.000 0.280 130 Y C 2.597 178.490 175.900 -0.012 0.000 1.163 130 Y CA 1.951 60.131 58.100 0.133 0.000 1.135 130 Y CB -1.730 36.832 38.460 0.169 0.000 0.970 130 Y HN -0.045 nan 8.280 nan 0.000 0.498 131 T N -0.758 113.874 114.554 0.131 0.000 2.622 131 T HA -0.195 4.155 4.350 -0.000 0.000 0.266 131 T C 2.224 176.924 174.700 -0.000 0.000 1.047 131 T CA 1.673 63.793 62.100 0.034 0.000 1.159 131 T CB -1.070 67.807 68.868 0.016 0.000 0.863 131 T HN 0.584 nan 8.240 nan 0.000 0.422 132 G N 0.913 109.716 108.800 0.005 0.000 2.422 132 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.218 132 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.218 132 G C 1.535 176.426 174.900 -0.014 0.000 1.146 132 G CA 0.496 45.592 45.100 -0.007 0.000 0.769 132 G HN 0.430 nan 8.290 nan 0.000 0.547 133 L N 0.083 121.300 121.223 -0.009 0.000 2.072 133 L HA -0.046 4.294 4.340 -0.000 0.000 0.205 133 L C 2.999 179.889 176.870 0.034 0.000 1.079 133 L CA 0.365 55.230 54.840 0.043 0.000 0.752 133 L CB -0.481 41.709 42.059 0.219 0.000 0.906 133 L HN 0.075 nan 8.230 nan 0.000 0.436 134 V N 0.056 119.871 119.914 -0.166 0.000 2.287 134 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 134 V C 2.472 178.528 176.094 -0.064 0.000 1.053 134 V CA 1.817 63.956 62.300 -0.268 0.000 1.027 134 V CB -0.548 31.039 31.823 -0.394 0.000 0.646 134 V HN 0.418 nan 8.190 nan 0.000 0.447 135 K N -0.930 119.448 120.400 -0.036 0.000 2.097 135 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 135 K C 2.089 178.688 176.600 -0.001 0.000 1.050 135 K CA 1.553 57.834 56.287 -0.010 0.000 0.938 135 K CB -0.323 32.178 32.500 0.002 0.000 0.718 135 K HN 0.435 nan 8.250 nan 0.000 0.442 136 F N 0.800 120.641 119.950 -0.181 0.000 2.171 136 F HA -0.187 4.340 4.527 -0.000 0.000 0.300 136 F C 1.125 176.740 175.800 -0.308 0.000 1.090 136 F CA 1.344 59.170 58.000 -0.290 0.000 1.293 136 F CB -0.119 38.613 39.000 -0.446 0.000 1.013 136 F HN -0.011 nan 8.300 nan 0.000 0.486 137 Y N 0.099 120.374 120.300 -0.041 0.000 2.547 137 Y HA 0.294 4.844 4.550 -0.000 0.000 0.325 137 Y C 1.718 177.554 175.900 -0.106 0.000 1.165 137 Y CA 0.067 58.100 58.100 -0.111 0.000 1.300 137 Y CB -0.254 38.217 38.460 0.019 0.000 1.126 137 Y HN 0.221 nan 8.280 nan 0.000 0.513 138 G N -0.063 108.719 108.800 -0.031 0.000 2.196 138 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.268 138 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.268 138 G C 0.797 175.698 174.900 0.001 0.000 0.975 138 G CA 0.073 45.159 45.100 -0.023 0.000 0.648 138 G HN 0.726 nan 8.290 nan 0.000 0.538 139 G N -0.635 108.174 108.800 0.015 0.000 2.572 139 G HA2 0.484 4.444 3.960 -0.000 0.000 0.261 139 G HA3 0.484 4.444 3.960 -0.000 0.000 0.261 139 G C -0.088 174.799 174.900 -0.022 0.000 1.197 139 G CA 0.093 45.190 45.100 -0.006 0.000 0.870 139 G HN 0.467 nan 8.290 nan 0.000 0.548 140 K N 1.452 121.840 120.400 -0.020 0.000 2.339 140 K HA 0.369 4.689 4.320 -0.000 0.000 0.264 140 K C -2.501 174.087 176.600 -0.020 0.000 0.986 140 K CA -1.976 54.303 56.287 -0.015 0.000 0.866 140 K CB 2.017 34.516 32.500 -0.002 0.000 1.103 140 K HN 0.183 nan 8.250 nan 0.000 0.441 141 P HA 0.108 nan 4.420 nan 0.000 0.287 141 P C -0.836 176.473 177.300 0.014 0.000 1.307 141 P CA -0.437 62.654 63.100 -0.014 0.000 0.777 141 P CB 1.165 32.854 31.700 -0.019 0.000 0.883 142 V N 4.550 124.484 119.914 0.033 0.000 2.347 142 V HA 0.218 4.338 4.120 -0.000 0.000 0.280 142 V C 0.605 176.739 176.094 0.066 0.000 1.021 142 V CA -0.518 61.815 62.300 0.055 0.000 0.847 142 V CB 1.142 33.001 31.823 0.059 0.000 0.990 142 V HN 0.456 nan 8.190 nan 0.000 0.444 143 E N 4.220 124.462 120.200 0.070 0.000 2.229 143 E HA 0.350 4.699 4.350 -0.000 0.000 0.283 143 E C -1.207 175.450 176.600 0.095 0.000 1.030 143 E CA -0.389 56.031 56.400 0.033 0.000 0.836 143 E CB 1.139 30.917 29.700 0.131 0.000 1.068 143 E HN 0.708 nan 8.360 nan 0.000 0.401 144 Y N 0.679 120.979 120.300 -0.001 0.000 2.352 144 Y HA 0.415 4.965 4.550 -0.000 0.000 0.326 144 Y C 0.174 175.912 175.900 -0.270 0.000 1.166 144 Y CA -1.477 56.576 58.100 -0.078 0.000 1.182 144 Y CB 0.559 38.973 38.460 -0.076 0.000 1.216 144 Y HN 0.333 nan 8.280 nan 0.000 0.474 145 R N 1.854 122.227 120.500 -0.211 0.000 2.590 145 R HA 0.307 4.647 4.340 -0.000 0.000 0.274 145 R C -0.565 175.583 176.300 -0.252 0.000 1.061 145 R CA 0.413 56.134 56.100 -0.632 0.000 1.081 145 R CB 0.348 30.414 30.300 -0.390 0.000 0.984 145 R HN 1.046 nan 8.270 nan 0.000 0.448 146 T N 1.562 115.957 114.554 -0.265 0.000 2.887 146 T HA 0.498 4.848 4.350 -0.000 0.000 0.288 146 T C 0.112 174.812 174.700 -0.001 0.000 1.021 146 T CA -0.907 61.180 62.100 -0.020 0.000 1.000 146 T CB 1.247 70.187 68.868 0.120 0.000 1.034 146 T HN 0.461 nan 8.240 nan 0.000 0.467 147 I N 2.435 122.956 120.570 -0.081 0.000 2.330 147 I HA 0.286 4.456 4.170 -0.000 0.000 0.286 147 I C 1.596 177.411 176.117 -0.502 0.000 1.025 147 I CA -0.703 60.458 61.300 -0.231 0.000 1.197 147 I CB 1.408 39.314 38.000 -0.156 0.000 1.358 147 I HN 0.929 nan 8.210 nan 0.000 0.467 148 E N 4.984 124.590 120.200 -0.991 0.000 2.097 148 E HA -0.297 4.053 4.350 -0.000 0.000 0.196 148 E C 1.821 178.020 176.600 -0.667 0.000 1.000 148 E CA 1.884 57.390 56.400 -1.491 0.000 0.804 148 E CB 0.173 29.045 29.700 -1.381 0.000 0.740 148 E HN 0.732 nan 8.360 nan 0.000 0.454 149 E N 0.204 120.172 120.200 -0.387 0.000 2.219 149 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 149 E C 0.822 177.320 176.600 -0.170 0.000 0.998 149 E CA 1.380 57.654 56.400 -0.210 0.000 0.818 149 E CB 0.041 29.656 29.700 -0.142 0.000 0.741 149 E HN 0.356 nan 8.360 nan 0.000 0.477 150 E N 0.152 120.236 120.200 -0.193 0.000 2.437 150 E HA 0.025 4.375 4.350 -0.000 0.000 0.195 150 E C -0.789 175.761 176.600 -0.084 0.000 1.029 150 E CA 0.051 56.383 56.400 -0.114 0.000 0.948 150 E CB 0.552 30.195 29.700 -0.095 0.000 1.082 150 E HN 0.178 nan 8.360 nan 0.000 0.456 151 D N -0.502 119.820 120.400 -0.131 0.000 2.746 151 D HA -0.199 4.441 4.640 -0.000 0.000 0.236 151 D C -0.876 175.510 176.300 0.144 0.000 1.129 151 D CA 0.751 54.744 54.000 -0.012 0.000 0.691 151 D CB -1.644 39.192 40.800 0.060 0.000 1.077 151 D HN 0.495 nan 8.370 nan 0.000 0.432 152 W N -1.574 119.728 121.300 0.004 0.000 4.435 152 W HA -0.267 4.393 4.660 -0.000 0.000 0.351 152 W C 0.787 177.308 176.519 0.003 0.000 1.319 152 W CA -0.016 57.320 57.345 -0.015 0.000 0.791 152 W CB -1.826 27.613 29.460 -0.035 0.000 2.419 152 W HN 0.159 nan 8.180 nan 0.000 1.406 153 Q N 0.053 119.904 119.800 0.084 0.000 2.373 153 Q HA 0.210 4.550 4.340 -0.000 0.000 0.255 153 Q C -1.550 174.330 176.000 -0.199 0.000 0.980 153 Q CA -1.526 54.220 55.803 -0.095 0.000 0.882 153 Q CB 0.104 28.786 28.738 -0.094 0.000 1.249 153 Q HN -0.155 nan 8.270 nan 0.000 0.438 154 P HA -0.108 nan 4.420 nan 0.000 0.267 154 P C -0.499 176.699 177.300 -0.170 0.000 1.200 154 P CA 0.151 63.107 63.100 -0.242 0.000 0.772 154 P CB 0.435 31.904 31.700 -0.385 0.000 0.855 155 D N 3.555 123.894 120.400 -0.102 0.000 2.411 155 D HA 0.054 4.694 4.640 -0.000 0.000 0.225 155 D C 1.190 177.419 176.300 -0.117 0.000 1.156 155 D CA -0.182 53.761 54.000 -0.096 0.000 0.874 155 D CB 0.164 40.922 40.800 -0.070 0.000 1.034 155 D HN 0.049 nan 8.370 nan 0.000 0.502 156 I N 2.822 123.315 120.570 -0.129 0.000 2.163 156 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 156 I C 1.610 177.669 176.117 -0.095 0.000 1.085 156 I CA 1.012 62.231 61.300 -0.135 0.000 1.347 156 I CB -0.549 37.385 38.000 -0.110 0.000 1.044 156 I HN 0.438 nan 8.210 nan 0.000 0.408 157 D N 0.524 120.887 120.400 -0.062 0.000 2.149 157 D HA -0.231 4.409 4.640 -0.000 0.000 0.198 157 D C 1.816 178.100 176.300 -0.027 0.000 0.990 157 D CA 1.567 55.546 54.000 -0.035 0.000 0.839 157 D CB -0.192 40.595 40.800 -0.022 0.000 0.948 157 D HN 0.417 nan 8.370 nan 0.000 0.460 158 D N 0.176 120.559 120.400 -0.029 0.000 2.144 158 D HA -0.057 4.583 4.640 -0.000 0.000 0.200 158 D C 2.249 178.540 176.300 -0.015 0.000 0.978 158 D CA 0.492 54.491 54.000 -0.002 0.000 0.833 158 D CB 0.015 40.824 40.800 0.014 0.000 0.961 158 D HN 0.122 nan 8.370 nan 0.000 0.470 159 I N 0.190 120.709 120.570 -0.085 0.000 2.208 159 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 159 I C 2.472 178.523 176.117 -0.111 0.000 1.097 159 I CA 0.987 62.195 61.300 -0.153 0.000 1.363 159 I CB -0.315 37.477 38.000 -0.346 0.000 1.051 159 I HN 0.030 nan 8.210 nan 0.000 0.413 160 R N 1.120 121.575 120.500 -0.076 0.000 2.083 160 R HA -0.179 4.161 4.340 -0.000 0.000 0.237 160 R C 2.271 178.555 176.300 -0.027 0.000 1.137 160 R CA 1.452 57.532 56.100 -0.033 0.000 0.951 160 R CB -0.339 29.966 30.300 0.009 0.000 0.851 160 R HN 0.402 nan 8.270 nan 0.000 0.434 161 K N 0.335 120.728 120.400 -0.013 0.000 2.155 161 K HA -0.027 4.293 4.320 -0.000 0.000 0.203 161 K C 1.826 178.423 176.600 -0.006 0.000 1.052 161 K CA 0.744 57.033 56.287 0.003 0.000 0.948 161 K CB 0.156 32.667 32.500 0.019 0.000 0.728 161 K HN 0.016 nan 8.250 nan 0.000 0.448 162 K N 0.717 121.110 120.400 -0.011 0.000 2.365 162 K HA 0.082 4.402 4.320 -0.000 0.000 0.197 162 K C 0.879 177.451 176.600 -0.046 0.000 1.042 162 K CA 0.175 56.464 56.287 0.002 0.000 0.987 162 K CB 0.053 32.585 32.500 0.053 0.000 0.779 162 K HN 0.176 nan 8.250 nan 0.000 0.484 163 I N 2.792 123.285 120.570 -0.129 0.000 2.496 163 I HA -0.064 4.106 4.170 -0.000 0.000 0.285 163 I C 0.542 176.532 176.117 -0.211 0.000 1.080 163 I CA 0.295 61.442 61.300 -0.255 0.000 1.404 163 I CB 0.695 38.371 38.000 -0.539 0.000 1.403 163 I HN 0.151 nan 8.210 nan 0.000 0.539 164 T N 1.484 115.949 114.554 -0.149 0.000 2.858 164 T HA 0.282 4.632 4.350 -0.000 0.000 0.285 164 T C 0.546 175.233 174.700 -0.021 0.000 1.052 164 T CA -0.481 61.588 62.100 -0.052 0.000 1.009 164 T CB 1.338 70.200 68.868 -0.011 0.000 1.241 164 T HN 0.603 nan 8.240 nan 0.000 0.542 165 D N -0.489 119.936 120.400 0.042 0.000 2.348 165 D HA -0.053 4.587 4.640 -0.000 0.000 0.216 165 D C 1.519 177.847 176.300 0.045 0.000 0.970 165 D CA 0.252 54.294 54.000 0.071 0.000 0.889 165 D CB -0.080 40.764 40.800 0.074 0.000 0.912 165 D HN 0.292 nan 8.370 nan 0.000 0.524 166 R N 0.180 120.695 120.500 0.025 0.000 2.276 166 R HA 0.113 4.453 4.340 -0.000 0.000 0.196 166 R C 0.288 176.600 176.300 0.020 0.000 0.961 166 R CA 0.180 56.294 56.100 0.022 0.000 1.024 166 R CB -0.562 29.748 30.300 0.017 0.000 0.940 166 R HN 0.149 nan 8.270 nan 0.000 0.480 167 T N 2.029 116.587 114.554 0.006 0.000 2.853 167 T HA 0.096 4.446 4.350 -0.000 0.000 0.298 167 T C 1.158 175.877 174.700 0.033 0.000 0.978 167 T CA 0.108 62.211 62.100 0.005 0.000 1.152 167 T CB 1.156 69.996 68.868 -0.048 0.000 0.914 167 T HN -0.146 nan 8.240 nan 0.000 0.539 168 K N 0.982 121.414 120.400 0.054 0.000 2.370 168 K HA 0.495 4.815 4.320 -0.000 0.000 0.194 168 K C 0.544 177.202 176.600 0.096 0.000 1.070 168 K CA 0.105 56.436 56.287 0.074 0.000 0.998 168 K CB 0.798 33.346 32.500 0.080 0.000 0.911 168 K HN 0.703 nan 8.250 nan 0.000 0.533 169 A N 0.580 123.466 122.820 0.109 0.000 2.601 169 A HA 0.661 4.981 4.320 -0.000 0.000 0.291 169 A C -1.532 176.133 177.584 0.136 0.000 1.075 169 A CA -0.738 51.378 52.037 0.132 0.000 0.671 169 A CB 0.830 19.941 19.000 0.184 0.000 1.277 169 A HN 0.049 nan 8.150 nan 0.000 0.417 170 I N 1.447 122.095 120.570 0.130 0.000 2.355 170 I HA 0.549 4.719 4.170 -0.000 0.000 0.288 170 I C 0.616 176.856 176.117 0.204 0.000 0.999 170 I CA -0.450 60.938 61.300 0.147 0.000 1.163 170 I CB 1.737 39.763 38.000 0.042 0.000 1.316 170 I HN 0.772 nan 8.210 nan 0.000 0.454 171 A N 6.512 129.507 122.820 0.291 0.000 2.363 171 A HA 0.681 5.001 4.320 -0.000 0.000 0.270 171 A C -0.348 177.398 177.584 0.270 0.000 1.121 171 A CA -0.321 51.898 52.037 0.304 0.000 0.800 171 A CB 0.722 19.975 19.000 0.422 0.000 1.052 171 A HN 0.493 nan 8.150 nan 0.000 0.493 172 V N 4.370 124.407 119.914 0.205 0.000 2.407 172 V HA 0.316 4.436 4.120 -0.000 0.000 0.291 172 V C -0.458 175.688 176.094 0.087 0.000 1.018 172 V CA -0.080 62.350 62.300 0.217 0.000 0.842 172 V CB 1.265 33.212 31.823 0.207 0.000 0.996 172 V HN 0.730 nan 8.190 nan 0.000 0.426 173 I N 4.969 125.537 120.570 -0.003 0.000 2.337 173 I HA 0.477 4.647 4.170 -0.000 0.000 0.285 173 I C -0.320 175.627 176.117 -0.283 0.000 1.041 173 I CA -0.139 61.075 61.300 -0.143 0.000 1.199 173 I CB 1.028 38.873 38.000 -0.258 0.000 1.370 173 I HN 0.623 nan 8.210 nan 0.000 0.470 174 N N 7.841 126.392 118.700 -0.248 0.000 2.503 174 N HA 0.442 5.182 4.740 -0.000 0.000 0.287 174 N C -2.986 172.481 175.510 -0.072 0.000 1.096 174 N CA -1.479 51.353 53.050 -0.363 0.000 0.936 174 N CB 2.528 40.690 38.487 -0.542 0.000 1.570 174 N HN 0.025 nan 8.380 nan 0.000 0.504 175 P HA 0.064 nan 4.420 nan 0.000 0.269 175 P C -0.886 176.244 177.300 -0.283 0.000 1.217 175 P CA -0.112 62.857 63.100 -0.217 0.000 0.783 175 P CB 0.480 32.065 31.700 -0.191 0.000 0.898 176 N N 2.184 120.663 118.700 -0.369 0.000 2.456 176 N HA 0.117 4.857 4.740 -0.000 0.000 0.288 176 N C -0.909 174.316 175.510 -0.475 0.000 1.059 176 N CA -0.299 52.514 53.050 -0.394 0.000 0.946 176 N CB 0.397 38.670 38.487 -0.357 0.000 1.150 176 N HN 0.269 nan 8.380 nan 0.000 0.479 177 N N 3.320 121.701 118.700 -0.533 0.000 2.408 177 N HA 0.349 5.088 4.740 -0.000 0.000 0.280 177 N C -2.178 172.889 175.510 -0.739 0.000 1.002 177 N CA -2.023 50.570 53.050 -0.762 0.000 0.907 177 N CB 1.740 39.765 38.487 -0.770 0.000 1.161 177 N HN 0.404 nan 8.380 nan 0.000 0.488 178 P HA 0.141 nan 4.420 nan 0.000 0.268 178 P C 0.589 177.287 177.300 -1.003 0.000 1.329 178 P CA 0.275 62.605 63.100 -1.284 0.000 0.899 178 P CB 0.191 30.675 31.700 -2.026 0.000 1.378 179 T N -5.241 108.756 114.554 -0.929 0.000 3.057 179 T HA 0.262 4.612 4.350 -0.000 0.000 0.254 179 T C 1.616 176.140 174.700 -0.293 0.000 1.094 179 T CA 0.877 62.496 62.100 -0.802 0.000 1.088 179 T CB -1.007 67.182 68.868 -1.132 0.000 0.934 179 T HN 0.148 nan 8.240 nan 0.000 0.497 180 G N 1.649 110.305 108.800 -0.241 0.000 2.153 180 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.252 180 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.252 180 G C 0.321 175.195 174.900 -0.044 0.000 0.994 180 G CA 0.082 45.122 45.100 -0.100 0.000 0.698 180 G HN 1.217 nan 8.290 nan 0.000 0.521 181 A N -0.743 122.048 122.820 -0.049 0.000 2.445 181 A HA 0.653 4.973 4.320 -0.000 0.000 0.242 181 A C 0.148 177.707 177.584 -0.043 0.000 1.075 181 A CA 0.551 52.627 52.037 0.064 0.000 0.777 181 A CB 0.817 19.960 19.000 0.238 0.000 1.013 181 A HN 1.529 nan 8.150 nan 0.000 0.493 182 L N 2.744 123.992 121.223 0.041 0.000 2.343 182 L HA 0.451 4.791 4.340 -0.000 0.000 0.278 182 L C -0.927 176.031 176.870 0.146 0.000 0.996 182 L CA -0.214 54.627 54.840 0.001 0.000 0.831 182 L CB 0.670 42.738 42.059 0.015 0.000 1.232 182 L HN 0.671 nan 8.230 nan 0.000 0.413 183 Y N 2.485 122.787 120.300 0.003 0.000 2.346 183 Y HA 0.245 4.795 4.550 -0.000 0.000 0.330 183 Y C 0.440 176.320 175.900 -0.033 0.000 1.178 183 Y CA -1.273 56.820 58.100 -0.012 0.000 1.331 183 Y CB 0.814 39.266 38.460 -0.013 0.000 1.253 183 Y HN 0.666 nan 8.280 nan 0.000 0.529 184 D N 1.093 121.575 120.400 0.135 0.000 2.383 184 D HA 0.082 4.722 4.640 -0.000 0.000 0.248 184 D C 0.764 177.080 176.300 0.026 0.000 1.170 184 D CA -0.727 53.304 54.000 0.051 0.000 0.977 184 D CB 0.948 41.763 40.800 0.025 0.000 1.120 184 D HN 0.421 nan 8.370 nan 0.000 0.481 185 K N -0.011 120.390 120.400 0.003 0.000 2.074 185 K HA -0.272 4.048 4.320 -0.000 0.000 0.209 185 K C 1.788 178.381 176.600 -0.011 0.000 1.048 185 K CA 1.534 57.816 56.287 -0.008 0.000 0.926 185 K CB -0.038 32.456 32.500 -0.011 0.000 0.713 185 K HN 0.492 nan 8.250 nan 0.000 0.444 186 K N 0.180 120.571 120.400 -0.015 0.000 1.991 186 K HA -0.173 4.147 4.320 -0.000 0.000 0.212 186 K C 2.070 178.646 176.600 -0.041 0.000 1.049 186 K CA 2.297 58.569 56.287 -0.025 0.000 0.932 186 K CB -0.383 32.101 32.500 -0.027 0.000 0.717 186 K HN 0.369 nan 8.250 nan 0.000 0.441 187 T N 0.065 114.587 114.554 -0.054 0.000 2.746 187 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 187 T C 2.138 176.791 174.700 -0.079 0.000 1.039 187 T CA 1.425 63.465 62.100 -0.101 0.000 1.142 187 T CB -0.519 68.239 68.868 -0.183 0.000 0.866 187 T HN 0.216 nan 8.240 nan 0.000 0.444 188 L N 0.511 121.719 121.223 -0.024 0.000 2.046 188 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 188 L C 3.092 179.953 176.870 -0.015 0.000 1.077 188 L CA 1.587 56.427 54.840 0.000 0.000 0.747 188 L CB -0.575 41.497 42.059 0.022 0.000 0.896 188 L HN 0.260 nan 8.230 nan 0.000 0.432 189 E N 0.477 120.666 120.200 -0.019 0.000 2.110 189 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 189 E C 2.026 178.612 176.600 -0.024 0.000 0.988 189 E CA 1.300 57.691 56.400 -0.016 0.000 0.804 189 E CB 0.077 29.768 29.700 -0.016 0.000 0.745 189 E HN 0.419 nan 8.360 nan 0.000 0.458 190 E N -0.574 119.602 120.200 -0.040 0.000 2.158 190 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 190 E C 2.069 178.635 176.600 -0.057 0.000 0.982 190 E CA 0.677 57.049 56.400 -0.048 0.000 0.823 190 E CB -0.011 29.652 29.700 -0.060 0.000 0.766 190 E HN 0.331 nan 8.360 nan 0.000 0.468 191 I N 0.996 121.520 120.570 -0.076 0.000 2.315 191 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 191 I C 2.229 178.325 176.117 -0.035 0.000 1.117 191 I CA 0.871 62.117 61.300 -0.089 0.000 1.404 191 I CB -0.117 37.816 38.000 -0.113 0.000 1.071 191 I HN 0.108 nan 8.210 nan 0.000 0.419 192 L N 0.515 121.729 121.223 -0.015 0.000 2.046 192 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 192 L C 2.327 179.206 176.870 0.015 0.000 1.077 192 L CA 1.255 56.099 54.840 0.007 0.000 0.747 192 L CB -0.753 41.312 42.059 0.009 0.000 0.896 192 L HN 0.321 nan 8.230 nan 0.000 0.432 193 N N 0.389 119.093 118.700 0.006 0.000 2.104 193 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 193 N C 1.837 177.369 175.510 0.037 0.000 1.024 193 N CA 1.520 54.577 53.050 0.013 0.000 0.853 193 N CB -0.334 38.153 38.487 0.001 0.000 1.008 193 N HN 0.345 nan 8.380 nan 0.000 0.424 194 I N 0.925 121.521 120.570 0.044 0.000 2.202 194 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 194 I C 2.353 178.573 176.117 0.171 0.000 1.091 194 I CA 1.022 62.389 61.300 0.113 0.000 1.368 194 I CB -0.378 37.646 38.000 0.040 0.000 1.058 194 I HN 0.048 nan 8.210 nan 0.000 0.410 195 A N 1.078 123.950 122.820 0.088 0.000 1.908 195 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 195 A C 2.437 180.087 177.584 0.110 0.000 1.181 195 A CA 2.029 54.125 52.037 0.098 0.000 0.627 195 A CB -1.524 17.510 19.000 0.057 0.000 0.818 195 A HN 0.478 nan 8.150 nan 0.000 0.445 196 G N -0.475 108.368 108.800 0.073 0.000 2.446 196 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 196 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 196 G C 1.453 176.372 174.900 0.031 0.000 1.168 196 G CA 1.182 46.310 45.100 0.046 0.000 0.771 196 G HN 0.697 nan 8.290 nan 0.000 0.551 197 E N -0.541 119.673 120.200 0.024 0.000 2.097 197 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 197 E C 1.724 178.205 176.600 -0.199 0.000 1.000 197 E CA 1.136 57.481 56.400 -0.092 0.000 0.804 197 E CB -0.246 29.393 29.700 -0.102 0.000 0.740 197 E HN 0.613 nan 8.360 nan 0.000 0.454 198 Y N 0.075 120.376 120.300 0.003 0.000 2.457 198 Y HA 0.213 4.763 4.550 -0.000 0.000 0.263 198 Y C -0.095 175.812 175.900 0.012 0.000 1.164 198 Y CA 0.434 58.538 58.100 0.008 0.000 1.274 198 Y CB 0.519 38.984 38.460 0.009 0.000 1.097 198 Y HN 0.018 nan 8.280 nan 0.000 0.523 199 E N 0.663 120.933 120.200 0.116 0.000 2.320 199 E HA -0.227 4.123 4.350 -0.000 0.000 0.234 199 E C -0.621 176.033 176.600 0.091 0.000 1.183 199 E CA 0.601 57.048 56.400 0.079 0.000 0.713 199 E CB -1.844 27.884 29.700 0.047 0.000 1.226 199 E HN 0.600 nan 8.360 nan 0.000 0.382 200 I N -3.595 117.039 120.570 0.107 0.000 2.693 200 I HA 0.700 4.870 4.170 -0.000 0.000 0.303 200 I C -2.214 173.951 176.117 0.080 0.000 1.025 200 I CA -2.890 58.464 61.300 0.091 0.000 1.086 200 I CB 1.687 39.742 38.000 0.091 0.000 1.268 200 I HN -0.273 nan 8.210 nan 0.000 0.440 201 P HA 0.175 nan 4.420 nan 0.000 0.274 201 P C -0.703 176.646 177.300 0.081 0.000 1.246 201 P CA -0.261 62.888 63.100 0.081 0.000 0.795 201 P CB 1.479 33.233 31.700 0.091 0.000 1.006 202 V N 2.256 122.213 119.914 0.072 0.000 2.483 202 V HA 0.341 4.461 4.120 -0.000 0.000 0.295 202 V C 0.524 176.656 176.094 0.063 0.000 1.035 202 V CA -0.619 61.724 62.300 0.071 0.000 0.896 202 V CB 1.265 33.122 31.823 0.055 0.000 0.986 202 V HN 0.348 nan 8.190 nan 0.000 0.447 203 I N 3.420 124.042 120.570 0.087 0.000 2.339 203 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 203 I C 0.132 176.289 176.117 0.066 0.000 0.994 203 I CA 0.080 61.414 61.300 0.057 0.000 1.191 203 I CB 1.793 39.849 38.000 0.094 0.000 1.343 203 I HN 0.565 nan 8.210 nan 0.000 0.458 204 S N 4.830 120.527 115.700 -0.005 0.000 2.566 204 S HA 0.238 4.708 4.470 -0.000 0.000 0.324 204 S C -0.792 173.788 174.600 -0.034 0.000 1.081 204 S CA -0.672 57.530 58.200 0.003 0.000 1.105 204 S CB 0.568 63.759 63.200 -0.015 0.000 0.981 204 S HN 0.529 nan 8.310 nan 0.000 0.464 205 D N 3.698 124.105 120.400 0.012 0.000 2.380 205 D HA 0.222 4.862 4.640 -0.000 0.000 0.230 205 D C 0.267 176.517 176.300 -0.082 0.000 1.154 205 D CA -0.131 53.854 54.000 -0.025 0.000 0.859 205 D CB 0.835 41.680 40.800 0.076 0.000 1.045 205 D HN 0.685 nan 8.370 nan 0.000 0.495 206 E N 3.242 123.353 120.200 -0.148 0.000 2.651 206 E HA 0.041 4.391 4.350 -0.000 0.000 0.208 206 E C 1.498 177.919 176.600 -0.298 0.000 0.997 206 E CA -0.367 55.913 56.400 -0.201 0.000 1.020 206 E CB 0.701 30.326 29.700 -0.125 0.000 1.052 206 E HN 0.387 nan 8.360 nan 0.000 0.465 207 I N 0.535 120.901 120.570 -0.340 0.000 2.236 207 I HA -0.331 3.839 4.170 -0.000 0.000 0.249 207 I C 1.215 176.979 176.117 -0.589 0.000 1.102 207 I CA 1.790 62.803 61.300 -0.479 0.000 1.365 207 I CB -0.014 37.639 38.000 -0.577 0.000 1.051 207 I HN 0.159 nan 8.210 nan 0.000 0.420 208 Y N -0.174 119.932 120.300 -0.323 0.000 2.457 208 Y HA 0.082 4.632 4.550 -0.000 0.000 0.263 208 Y C 1.682 177.346 175.900 -0.394 0.000 1.164 208 Y CA 0.213 58.092 58.100 -0.367 0.000 1.274 208 Y CB -0.644 37.579 38.460 -0.395 0.000 1.097 208 Y HN 0.172 nan 8.280 nan 0.000 0.523 209 D N 0.655 120.821 120.400 -0.390 0.000 3.088 209 D HA -0.333 4.307 4.640 -0.000 0.000 0.553 209 D C 1.233 177.339 176.300 -0.324 0.000 0.552 209 D CA 2.569 56.266 54.000 -0.504 0.000 1.445 209 D CB -0.718 39.911 40.800 -0.285 0.000 0.247 209 D HN 0.280 nan 8.370 nan 0.000 0.213 210 L N -0.570 120.523 121.223 -0.216 0.000 2.592 210 L HA 0.199 4.539 4.340 -0.000 0.000 0.227 210 L C 1.350 178.117 176.870 -0.171 0.000 1.127 210 L CA -0.149 54.596 54.840 -0.159 0.000 0.884 210 L CB -0.084 41.888 42.059 -0.147 0.000 1.065 210 L HN 0.228 nan 8.230 nan 0.000 0.457 211 M N 1.925 121.406 119.600 -0.197 0.000 3.690 211 M HA 0.112 4.592 4.480 -0.000 0.000 0.209 211 M C -0.041 175.996 176.300 -0.437 0.000 1.403 211 M CA 0.029 55.186 55.300 -0.238 0.000 1.621 211 M CB -0.265 32.246 32.600 -0.148 0.000 1.056 211 M HN 0.093 nan 8.290 nan 0.000 0.593 212 T N -2.370 111.908 114.554 -0.460 0.000 2.908 212 T HA 0.448 4.798 4.350 -0.000 0.000 0.290 212 T C 0.007 174.360 174.700 -0.579 0.000 1.034 212 T CA -0.707 61.092 62.100 -0.502 0.000 1.010 212 T CB 1.245 69.997 68.868 -0.193 0.000 1.068 212 T HN 0.396 nan 8.240 nan 0.000 0.481 213 Y N 0.490 120.797 120.300 0.012 0.000 2.331 213 Y HA 0.411 4.961 4.550 -0.000 0.000 0.282 213 Y C 0.889 176.787 175.900 -0.004 0.000 1.140 213 Y CA -0.475 57.628 58.100 0.005 0.000 1.198 213 Y CB 0.210 38.662 38.460 -0.013 0.000 1.159 213 Y HN 0.507 nan 8.280 nan 0.000 0.512 214 E N -0.275 120.008 120.200 0.137 0.000 2.221 214 E HA 0.520 4.870 4.350 -0.000 0.000 0.268 214 E C -0.106 176.516 176.600 0.036 0.000 0.933 214 E CA -0.039 56.398 56.400 0.063 0.000 0.809 214 E CB 1.674 31.401 29.700 0.045 0.000 1.190 214 E HN 0.434 nan 8.360 nan 0.000 0.406 215 G N 1.375 110.188 108.800 0.022 0.000 2.758 215 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.686 215 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.686 215 G C -1.046 173.860 174.900 0.010 0.000 1.389 215 G CA -0.829 44.281 45.100 0.016 0.000 0.845 215 G HN 0.347 nan 8.290 nan 0.000 0.572 216 E N 0.044 120.252 120.200 0.013 0.000 2.256 216 E HA 0.337 4.687 4.350 -0.000 0.000 0.267 216 E C -0.097 176.525 176.600 0.038 0.000 0.892 216 E CA -0.840 55.575 56.400 0.024 0.000 0.775 216 E CB 1.619 31.331 29.700 0.020 0.000 1.207 216 E HN 0.647 nan 8.360 nan 0.000 0.420 217 H N 3.105 122.154 119.070 -0.036 0.000 2.722 217 H HA 0.287 4.843 4.556 -0.000 0.000 0.328 217 H C -0.709 174.613 175.328 -0.011 0.000 1.067 217 H CA 0.223 56.249 56.048 -0.036 0.000 1.447 217 H CB 0.385 30.114 29.762 -0.054 0.000 1.469 217 H HN 0.388 nan 8.280 nan 0.000 0.544 218 I N 3.685 123.913 120.570 -0.570 0.000 2.433 218 I HA 0.049 4.219 4.170 -0.000 0.000 0.292 218 I C 0.327 176.104 176.117 -0.567 0.000 1.001 218 I CA -0.647 60.422 61.300 -0.385 0.000 1.119 218 I CB 1.857 39.756 38.000 -0.168 0.000 1.289 218 I HN 0.428 nan 8.210 nan 0.000 0.438 219 S N 6.714 122.257 115.700 -0.261 0.000 2.545 219 S HA 0.339 4.809 4.470 -0.000 0.000 0.275 219 S C -1.542 173.038 174.600 -0.034 0.000 1.299 219 S CA -1.404 56.749 58.200 -0.079 0.000 1.048 219 S CB 1.058 64.325 63.200 0.112 0.000 0.938 219 S HN 0.372 nan 8.310 nan 0.000 0.496 220 P HA -0.002 nan 4.420 nan 0.000 0.219 220 P C 1.515 178.834 177.300 0.032 0.000 1.146 220 P CA 1.070 64.177 63.100 0.011 0.000 0.808 220 P CB -0.291 31.423 31.700 0.024 0.000 0.779 221 G N -0.185 108.646 108.800 0.051 0.000 2.442 221 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 221 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 221 G C 1.680 176.632 174.900 0.086 0.000 1.141 221 G CA 0.928 46.081 45.100 0.088 0.000 0.763 221 G HN 0.227 nan 8.290 nan 0.000 0.554 222 S N 0.054 115.795 115.700 0.068 0.000 2.423 222 S HA 0.073 4.543 4.470 -0.000 0.000 0.231 222 S C 2.077 176.697 174.600 0.033 0.000 1.014 222 S CA 0.664 58.894 58.200 0.050 0.000 0.965 222 S CB -0.068 63.152 63.200 0.033 0.000 0.785 222 S HN 0.339 nan 8.310 nan 0.000 0.495 223 L N 0.057 121.296 121.223 0.026 0.000 2.515 223 L HA 0.163 4.503 4.340 -0.000 0.000 0.223 223 L C 1.316 178.198 176.870 0.021 0.000 1.079 223 L CA 0.073 54.923 54.840 0.017 0.000 0.857 223 L CB -0.301 41.761 42.059 0.006 0.000 1.050 223 L HN 0.129 nan 8.230 nan 0.000 0.476 224 T N -0.074 114.498 114.554 0.030 0.000 2.932 224 T HA 0.047 4.397 4.350 -0.000 0.000 0.312 224 T C 0.957 175.675 174.700 0.031 0.000 1.071 224 T CA 0.133 62.252 62.100 0.033 0.000 1.128 224 T CB 0.831 69.725 68.868 0.043 0.000 0.984 224 T HN 0.046 nan 8.240 nan 0.000 0.549 225 K N 2.796 123.212 120.400 0.027 0.000 2.313 225 K HA 0.202 4.522 4.320 -0.000 0.000 0.215 225 K C 1.264 177.881 176.600 0.027 0.000 1.109 225 K CA 0.575 56.876 56.287 0.024 0.000 0.895 225 K CB -0.203 32.307 32.500 0.017 0.000 1.234 225 K HN 0.517 nan 8.250 nan 0.000 0.463 226 D N 0.588 121.004 120.400 0.026 0.000 2.388 226 D HA 0.057 4.697 4.640 -0.000 0.000 0.208 226 D C 0.046 176.367 176.300 0.035 0.000 1.035 226 D CA 0.136 54.152 54.000 0.027 0.000 0.875 226 D CB 0.659 41.471 40.800 0.020 0.000 0.984 226 D HN -0.175 nan 8.370 nan 0.000 0.508 227 V N 4.140 124.077 119.914 0.039 0.000 2.455 227 V HA 0.186 4.306 4.120 -0.000 0.000 0.273 227 V C -2.115 174.013 176.094 0.057 0.000 1.045 227 V CA -1.362 60.966 62.300 0.046 0.000 0.976 227 V CB 1.023 32.872 31.823 0.044 0.000 0.993 227 V HN -0.010 nan 8.190 nan 0.000 0.475 228 P HA 0.202 nan 4.420 nan 0.000 0.271 228 P C -0.819 176.533 177.300 0.086 0.000 1.226 228 P CA 0.057 63.207 63.100 0.084 0.000 0.765 228 P CB 0.987 32.737 31.700 0.083 0.000 0.835 229 V N 5.549 125.517 119.914 0.091 0.000 2.487 229 V HA 0.391 4.511 4.120 -0.000 0.000 0.298 229 V C 0.420 176.520 176.094 0.010 0.000 1.028 229 V CA -0.617 61.713 62.300 0.050 0.000 0.860 229 V CB 1.793 33.636 31.823 0.034 0.000 0.991 229 V HN 0.370 nan 8.190 nan 0.000 0.427 230 I N 4.935 125.477 120.570 -0.048 0.000 2.330 230 I HA 0.445 4.615 4.170 -0.000 0.000 0.289 230 I C -0.434 175.499 176.117 -0.307 0.000 1.001 230 I CA -0.642 60.539 61.300 -0.198 0.000 1.193 230 I CB 1.681 39.611 38.000 -0.116 0.000 1.345 230 I HN 0.282 nan 8.210 nan 0.000 0.461 231 V N 7.401 126.971 119.914 -0.572 0.000 2.472 231 V HA 0.492 4.612 4.120 -0.000 0.000 0.290 231 V C 0.129 175.877 176.094 -0.576 0.000 1.037 231 V CA -0.452 61.477 62.300 -0.619 0.000 0.908 231 V CB 1.664 32.882 31.823 -1.009 0.000 0.985 231 V HN 0.660 nan 8.190 nan 0.000 0.454 232 M N 4.605 123.974 119.600 -0.384 0.000 2.465 232 M HA 0.579 5.059 4.480 -0.000 0.000 0.316 232 M C -0.479 175.570 176.300 -0.418 0.000 1.121 232 M CA -0.346 54.728 55.300 -0.376 0.000 0.934 232 M CB 2.174 34.606 32.600 -0.280 0.000 1.692 232 M HN 0.672 nan 8.290 nan 0.000 0.444 233 N N -0.012 118.293 118.700 -0.658 0.000 3.277 233 N HA 0.853 5.593 4.740 -0.000 0.000 0.278 233 N C -1.391 173.664 175.510 -0.759 0.000 1.544 233 N CA 0.080 52.722 53.050 -0.680 0.000 0.869 233 N CB 2.391 40.494 38.487 -0.640 0.000 1.584 233 N HN 0.886 nan 8.380 nan 0.000 0.564 234 G N -0.615 107.918 108.800 -0.444 0.000 2.335 234 G HA2 0.207 4.167 3.960 -0.000 0.000 0.291 234 G HA3 0.207 4.167 3.960 -0.000 0.000 0.291 234 G C -0.414 174.470 174.900 -0.026 0.000 1.261 234 G CA -0.425 44.546 45.100 -0.214 0.000 0.871 234 G HN 0.350 nan 8.290 nan 0.000 0.491 235 L N 0.645 121.849 121.223 -0.032 0.000 2.529 235 L HA 0.144 4.484 4.340 -0.000 0.000 0.223 235 L C 2.726 179.613 176.870 0.028 0.000 1.113 235 L CA 0.756 55.605 54.840 0.014 0.000 0.861 235 L CB 0.027 42.062 42.059 -0.041 0.000 1.012 235 L HN 0.452 nan 8.230 nan 0.000 0.461 236 S N 0.194 115.863 115.700 -0.051 0.000 2.382 236 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 236 S C 1.886 176.394 174.600 -0.153 0.000 1.027 236 S CA 1.283 59.431 58.200 -0.088 0.000 0.991 236 S CB 0.077 63.234 63.200 -0.072 0.000 0.823 236 S HN 0.334 nan 8.310 nan 0.000 0.469 237 K N 0.227 120.483 120.400 -0.241 0.000 2.266 237 K HA 0.303 4.623 4.320 -0.000 0.000 0.209 237 K C 2.066 178.247 176.600 -0.698 0.000 1.065 237 K CA 0.450 56.516 56.287 -0.368 0.000 0.946 237 K CB -1.159 31.083 32.500 -0.430 0.000 1.069 237 K HN 0.171 nan 8.250 nan 0.000 0.472 238 V N 1.153 120.774 119.914 -0.489 0.000 2.594 238 V HA -0.191 3.929 4.120 -0.000 0.000 0.253 238 V C 1.281 177.040 176.094 -0.558 0.000 1.069 238 V CA 1.631 63.594 62.300 -0.562 0.000 1.082 238 V CB -0.530 31.016 31.823 -0.462 0.000 0.680 238 V HN 0.237 nan 8.190 nan 0.000 0.469 239 Y N -2.491 117.684 120.300 -0.208 0.000 2.481 239 Y HA 0.405 4.955 4.550 -0.000 0.000 0.247 239 Y C 0.589 176.500 175.900 0.020 0.000 1.151 239 Y CA -1.020 57.099 58.100 0.031 0.000 1.238 239 Y CB -0.013 38.438 38.460 -0.015 0.000 1.179 239 Y HN 0.127 nan 8.280 nan 0.000 0.524 240 F N -0.199 119.789 119.950 0.064 0.000 3.067 240 F HA -0.284 4.243 4.527 -0.000 0.000 0.279 240 F C 0.554 176.210 175.800 -0.240 0.000 0.945 240 F CA 0.394 58.358 58.000 -0.061 0.000 0.948 240 F CB -1.678 37.314 39.000 -0.013 0.000 0.898 240 F HN 0.129 nan 8.300 nan 0.000 0.746 241 A N -0.446 122.225 122.820 -0.248 0.000 3.105 241 A HA 0.517 4.837 4.320 -0.000 0.000 0.297 241 A C 1.314 178.715 177.584 -0.304 0.000 0.977 241 A CA 0.186 51.843 52.037 -0.635 0.000 1.020 241 A CB -0.305 18.109 19.000 -0.976 0.000 1.098 241 A HN 0.411 nan 8.150 nan 0.000 0.497 242 T N -2.518 111.943 114.554 -0.154 0.000 2.720 242 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 242 T C 1.759 176.475 174.700 0.028 0.000 1.037 242 T CA 1.870 63.951 62.100 -0.031 0.000 1.144 242 T CB -0.357 68.518 68.868 0.012 0.000 0.864 242 T HN 0.619 nan 8.240 nan 0.000 0.444 243 G N -0.762 108.055 108.800 0.028 0.000 2.848 243 G HA2 0.077 4.037 3.960 -0.000 0.000 0.208 243 G HA3 0.077 4.037 3.960 -0.000 0.000 0.208 243 G C 0.876 175.992 174.900 0.360 0.000 1.152 243 G CA -0.220 44.971 45.100 0.153 0.000 0.789 243 G HN 0.478 nan 8.290 nan 0.000 0.531 244 W N 0.293 121.653 121.300 0.099 0.000 2.737 244 W HA 0.263 4.923 4.660 -0.000 0.000 0.262 244 W C 0.595 177.174 176.519 0.100 0.000 1.282 244 W CA -0.533 56.904 57.345 0.153 0.000 1.386 244 W CB 0.020 29.613 29.460 0.223 0.000 1.099 244 W HN 0.067 nan 8.180 nan 0.000 0.621 245 R N -0.487 120.174 120.500 0.267 0.000 3.267 245 R HA -0.215 4.125 4.340 -0.000 0.000 0.254 245 R C -0.895 175.478 176.300 0.122 0.000 0.993 245 R CA 0.322 56.510 56.100 0.148 0.000 0.670 245 R CB -2.849 27.524 30.300 0.121 0.000 1.125 245 R HN 0.236 nan 8.270 nan 0.000 0.434 246 L N -0.995 120.302 121.223 0.123 0.000 2.410 246 L HA 0.841 5.181 4.340 -0.000 0.000 0.270 246 L C 0.630 177.524 176.870 0.040 0.000 0.983 246 L CA 0.264 55.153 54.840 0.082 0.000 0.822 246 L CB 2.236 44.352 42.059 0.096 0.000 1.285 246 L HN 0.394 nan 8.230 nan 0.000 0.409 247 G N 1.950 110.768 108.800 0.029 0.000 2.731 247 G HA2 0.617 4.577 3.960 -0.000 0.000 0.309 247 G HA3 0.617 4.577 3.960 -0.000 0.000 0.309 247 G C -2.012 172.945 174.900 0.095 0.000 1.273 247 G CA 0.006 45.093 45.100 -0.023 0.000 0.798 247 G HN 0.748 nan 8.290 nan 0.000 0.509 248 Y N -2.292 117.975 120.300 -0.055 0.000 2.702 248 Y HA 0.726 5.276 4.550 -0.000 0.000 0.336 248 Y C -0.699 175.149 175.900 -0.086 0.000 1.203 248 Y CA -1.520 56.550 58.100 -0.051 0.000 1.072 248 Y CB 1.132 39.581 38.460 -0.017 0.000 1.327 248 Y HN 0.908 nan 8.280 nan 0.000 0.456 249 M N 2.298 121.942 119.600 0.073 0.000 2.644 249 M HA 0.910 5.390 4.480 -0.000 0.000 0.304 249 M C -1.985 174.264 176.300 -0.085 0.000 1.215 249 M CA -0.835 54.370 55.300 -0.159 0.000 0.871 249 M CB 3.328 35.741 32.600 -0.311 0.000 1.740 249 M HN 1.004 nan 8.290 nan 0.000 0.464 250 Y N -0.985 119.087 120.300 -0.379 0.000 2.670 250 Y HA 0.814 5.364 4.550 -0.000 0.000 0.334 250 Y C -2.383 173.122 175.900 -0.658 0.000 1.185 250 Y CA -1.853 55.976 58.100 -0.451 0.000 1.053 250 Y CB 1.097 39.505 38.460 -0.087 0.000 1.298 250 Y HN 0.624 nan 8.280 nan 0.000 0.459 251 F N 1.080 121.191 119.950 0.268 0.000 2.449 251 F HA 0.626 5.153 4.527 -0.000 0.000 0.342 251 F C -0.690 175.230 175.800 0.200 0.000 1.127 251 F CA -1.327 56.759 58.000 0.143 0.000 0.975 251 F CB 2.077 41.126 39.000 0.081 0.000 1.146 251 F HN 0.321 nan 8.300 nan 0.000 0.444 252 V N 2.378 122.466 119.914 0.291 0.000 2.270 252 V HA 0.335 4.455 4.120 -0.000 0.000 0.263 252 V C -0.799 175.400 176.094 0.174 0.000 1.066 252 V CA -0.168 62.266 62.300 0.223 0.000 0.857 252 V CB 0.649 32.581 31.823 0.182 0.000 1.099 252 V HN 0.778 nan 8.190 nan 0.000 0.476 253 D N 5.150 125.646 120.400 0.160 0.000 3.250 253 D HA 0.237 4.877 4.640 -0.000 0.000 0.252 253 D C -1.473 174.873 176.300 0.076 0.000 1.342 253 D CA -0.644 53.424 54.000 0.114 0.000 0.807 253 D CB 1.457 42.335 40.800 0.129 0.000 1.449 253 D HN 0.256 nan 8.370 nan 0.000 0.610 254 P HA -0.098 nan 4.420 nan 0.000 0.218 254 P C 0.811 178.127 177.300 0.027 0.000 1.149 254 P CA 0.890 64.016 63.100 0.044 0.000 0.817 254 P CB 0.412 32.135 31.700 0.039 0.000 0.785 255 E N -0.529 119.686 120.200 0.025 0.000 2.502 255 E HA 0.017 4.367 4.350 -0.000 0.000 0.194 255 E C 0.015 176.616 176.600 0.003 0.000 1.062 255 E CA -0.184 56.224 56.400 0.013 0.000 0.867 255 E CB -0.544 29.165 29.700 0.014 0.000 0.888 255 E HN 0.280 nan 8.360 nan 0.000 0.510 256 N N 0.708 119.407 118.700 -0.001 0.000 2.721 256 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 256 N C 0.643 176.137 175.510 -0.027 0.000 1.072 256 N CA 0.560 53.594 53.050 -0.027 0.000 0.710 256 N CB -0.817 37.648 38.487 -0.037 0.000 0.993 256 N HN 0.028 nan 8.380 nan 0.000 0.547 257 K N 0.041 120.437 120.400 -0.007 0.000 2.152 257 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 257 K C 1.814 178.406 176.600 -0.013 0.000 1.048 257 K CA 0.990 57.276 56.287 -0.001 0.000 0.933 257 K CB -0.019 32.492 32.500 0.018 0.000 0.721 257 K HN 0.419 nan 8.250 nan 0.000 0.447 258 L N 1.345 122.548 121.223 -0.032 0.000 2.653 258 L HA 0.090 4.430 4.340 -0.000 0.000 0.232 258 L C 2.171 178.962 176.870 -0.132 0.000 1.169 258 L CA 0.165 54.967 54.840 -0.063 0.000 0.951 258 L CB -0.333 41.696 42.059 -0.050 0.000 1.181 258 L HN 0.303 nan 8.230 nan 0.000 0.460 259 S N -0.481 115.155 115.700 -0.107 0.000 2.365 259 S HA -0.303 4.167 4.470 -0.000 0.000 0.225 259 S C 1.767 176.302 174.600 -0.108 0.000 1.039 259 S CA 1.686 59.814 58.200 -0.119 0.000 1.033 259 S CB -0.187 62.966 63.200 -0.077 0.000 0.887 259 S HN 0.599 nan 8.310 nan 0.000 0.447 260 E N 0.647 120.803 120.200 -0.073 0.000 2.072 260 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 260 E C 1.988 178.552 176.600 -0.061 0.000 0.985 260 E CA 1.143 57.509 56.400 -0.056 0.000 0.801 260 E CB -0.166 29.513 29.700 -0.034 0.000 0.750 260 E HN 0.419 nan 8.360 nan 0.000 0.452 261 V N 1.125 121.001 119.914 -0.064 0.000 2.295 261 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 261 V C 2.422 178.459 176.094 -0.094 0.000 1.049 261 V CA 2.171 64.438 62.300 -0.054 0.000 1.024 261 V CB -0.472 31.339 31.823 -0.021 0.000 0.648 261 V HN 0.270 nan 8.190 nan 0.000 0.447 262 R N -0.343 120.032 120.500 -0.208 0.000 2.091 262 R HA -0.216 4.124 4.340 -0.000 0.000 0.238 262 R C 2.392 178.596 176.300 -0.159 0.000 1.136 262 R CA 1.873 57.778 56.100 -0.325 0.000 0.959 262 R CB -0.360 29.595 30.300 -0.575 0.000 0.856 262 R HN 0.602 nan 8.270 nan 0.000 0.437 263 E N 0.431 120.559 120.200 -0.120 0.000 2.077 263 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 263 E C 1.940 178.512 176.600 -0.047 0.000 0.989 263 E CA 1.099 57.456 56.400 -0.073 0.000 0.800 263 E CB 0.001 29.664 29.700 -0.062 0.000 0.746 263 E HN 0.386 nan 8.360 nan 0.000 0.452 264 A N 1.082 123.875 122.820 -0.045 0.000 1.902 264 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 264 A C 2.139 179.710 177.584 -0.021 0.000 1.181 264 A CA 1.105 53.123 52.037 -0.031 0.000 0.623 264 A CB -0.582 18.399 19.000 -0.032 0.000 0.818 264 A HN 0.294 nan 8.150 nan 0.000 0.443 265 I N -0.096 120.466 120.570 -0.014 0.000 2.208 265 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 265 I C 1.923 178.051 176.117 0.018 0.000 1.097 265 I CA 1.602 62.912 61.300 0.017 0.000 1.363 265 I CB -0.456 37.592 38.000 0.081 0.000 1.051 265 I HN 0.274 nan 8.210 nan 0.000 0.413 266 D N 0.644 121.048 120.400 0.007 0.000 2.117 266 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 266 D C 2.328 178.627 176.300 -0.002 0.000 0.987 266 D CA 1.128 55.132 54.000 0.006 0.000 0.829 266 D CB -0.227 40.569 40.800 -0.006 0.000 0.961 266 D HN 0.280 nan 8.370 nan 0.000 0.460 267 R N 0.155 120.650 120.500 -0.009 0.000 2.083 267 R HA -0.091 4.249 4.340 -0.000 0.000 0.237 267 R C 2.560 178.858 176.300 -0.005 0.000 1.137 267 R CA 0.803 56.898 56.100 -0.009 0.000 0.951 267 R CB -0.432 29.861 30.300 -0.011 0.000 0.851 267 R HN 0.260 nan 8.270 nan 0.000 0.434 268 L N -0.061 121.161 121.223 -0.002 0.000 2.056 268 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 268 L C 2.741 179.615 176.870 0.007 0.000 1.078 268 L CA 1.055 55.898 54.840 0.005 0.000 0.749 268 L CB -0.680 41.380 42.059 0.002 0.000 0.901 268 L HN 0.227 nan 8.230 nan 0.000 0.433 269 A N 0.282 123.107 122.820 0.009 0.000 1.940 269 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 269 A C 2.416 179.998 177.584 -0.005 0.000 1.176 269 A CA 1.594 53.637 52.037 0.009 0.000 0.631 269 A CB -0.483 18.530 19.000 0.021 0.000 0.814 269 A HN 0.331 nan 8.150 nan 0.000 0.446 270 R N -0.277 120.218 120.500 -0.010 0.000 2.075 270 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 270 R C 2.198 178.476 176.300 -0.037 0.000 1.126 270 R CA 1.591 57.676 56.100 -0.024 0.000 0.963 270 R CB -0.620 29.668 30.300 -0.020 0.000 0.858 270 R HN 0.830 nan 8.270 nan 0.000 0.435 271 I N 0.051 120.607 120.570 -0.023 0.000 2.614 271 I HA -0.118 4.052 4.170 -0.000 0.000 0.258 271 I C 1.973 178.072 176.117 -0.031 0.000 1.189 271 I CA 1.158 62.444 61.300 -0.024 0.000 1.462 271 I CB -0.218 37.778 38.000 -0.006 0.000 1.092 271 I HN -0.019 nan 8.210 nan 0.000 0.442 272 R N 2.216 122.701 120.500 -0.026 0.000 2.359 272 R HA 0.244 4.584 4.340 -0.000 0.000 0.231 272 R C 1.165 177.433 176.300 -0.053 0.000 0.913 272 R CA 0.117 56.204 56.100 -0.022 0.000 1.075 272 R CB -0.834 29.469 30.300 0.005 0.000 1.087 272 R HN 0.659 nan 8.270 nan 0.000 0.515 273 L N -1.456 119.709 121.223 -0.096 0.000 3.678 273 L HA -0.367 3.973 4.340 -0.000 0.000 0.054 273 L C 0.147 176.961 176.870 -0.094 0.000 4.327 273 L CA 1.874 56.606 54.840 -0.179 0.000 0.630 273 L CB -2.158 39.669 42.059 -0.387 0.000 3.502 273 L HN 0.587 nan 8.230 nan 0.000 0.905 274 C N -4.193 115.088 119.300 -0.031 0.000 3.253 274 C HA 0.677 5.137 4.460 -0.000 0.000 0.342 274 C C -2.601 172.422 174.990 0.055 0.000 1.306 274 C CA -0.831 58.205 59.018 0.030 0.000 1.207 274 C CB 0.663 28.448 27.740 0.076 0.000 1.479 274 C HN 0.417 nan 8.230 nan 0.000 0.469 275 P HA 0.231 nan 4.420 nan 0.000 0.293 275 P C -0.534 176.799 177.300 0.056 0.000 1.304 275 P CA -0.216 62.913 63.100 0.048 0.000 0.767 275 P CB 0.463 32.182 31.700 0.033 0.000 1.247 276 N N -0.545 118.179 118.700 0.041 0.000 2.458 276 N HA -0.019 4.721 4.740 -0.000 0.000 0.258 276 N C 0.731 176.230 175.510 -0.018 0.000 1.219 276 N CA 0.603 53.667 53.050 0.023 0.000 0.902 276 N CB 0.523 39.025 38.487 0.025 0.000 1.076 276 N HN 0.218 nan 8.380 nan 0.000 0.455 277 T N 3.913 118.457 114.554 -0.017 0.000 2.706 277 T HA 0.026 4.376 4.350 -0.000 0.000 0.255 277 T C -0.982 173.689 174.700 -0.048 0.000 1.048 277 T CA 1.071 63.157 62.100 -0.023 0.000 1.153 277 T CB -0.701 68.139 68.868 -0.046 0.000 0.865 277 T HN 0.609 nan 8.240 nan 0.000 0.414 278 P HA -0.088 nan 4.420 nan 0.000 0.216 278 P C 1.331 178.258 177.300 -0.620 0.000 1.150 278 P CA 1.446 64.429 63.100 -0.195 0.000 0.843 278 P CB -0.225 31.398 31.700 -0.128 0.000 0.787 279 A N 0.105 122.374 122.820 -0.918 0.000 2.024 279 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 279 A C 2.329 179.632 177.584 -0.468 0.000 1.164 279 A CA 1.460 52.854 52.037 -1.072 0.000 0.643 279 A CB -1.256 17.427 19.000 -0.529 0.000 0.806 279 A HN 0.261 nan 8.150 nan 0.000 0.451 280 Q N -1.658 117.959 119.800 -0.305 0.000 2.167 280 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 280 Q C 1.605 177.386 176.000 -0.364 0.000 0.970 280 Q CA 1.285 56.917 55.803 -0.284 0.000 0.855 280 Q CB -0.244 28.318 28.738 -0.293 0.000 0.911 280 Q HN 0.776 nan 8.270 nan 0.000 0.438 281 F N 0.535 120.314 119.950 -0.286 0.000 2.186 281 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 281 F C 2.409 178.095 175.800 -0.190 0.000 1.090 281 F CA 0.984 58.843 58.000 -0.235 0.000 1.307 281 F CB -0.458 38.387 39.000 -0.259 0.000 1.019 281 F HN 0.053 nan 8.300 nan 0.000 0.489 282 A N 0.114 122.873 122.820 -0.101 0.000 1.933 282 A HA -0.090 4.229 4.320 -0.000 0.000 0.218 282 A C 2.411 179.998 177.584 0.005 0.000 1.175 282 A CA 1.720 53.736 52.037 -0.034 0.000 0.628 282 A CB -1.261 17.668 19.000 -0.117 0.000 0.814 282 A HN 0.308 nan 8.150 nan 0.000 0.444 283 A N 0.027 122.802 122.820 -0.075 0.000 1.902 283 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 283 A C 2.104 179.615 177.584 -0.122 0.000 1.181 283 A CA 1.535 53.499 52.037 -0.122 0.000 0.623 283 A CB -0.631 18.286 19.000 -0.138 0.000 0.818 283 A HN 0.499 nan 8.150 nan 0.000 0.443 284 I N -0.145 120.349 120.570 -0.127 0.000 2.208 284 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 284 I C 2.935 179.055 176.117 0.004 0.000 1.097 284 I CA 1.168 62.410 61.300 -0.096 0.000 1.363 284 I CB -0.307 37.604 38.000 -0.148 0.000 1.051 284 I HN 0.357 nan 8.210 nan 0.000 0.413 285 A N 0.663 123.512 122.820 0.049 0.000 1.972 285 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 285 A C 2.406 180.125 177.584 0.226 0.000 1.169 285 A CA 1.836 53.964 52.037 0.151 0.000 0.635 285 A CB -1.252 17.841 19.000 0.155 0.000 0.810 285 A HN 0.476 nan 8.150 nan 0.000 0.446 286 G N -0.560 108.315 108.800 0.125 0.000 2.408 286 G HA2 0.008 3.968 3.960 -0.000 0.000 0.215 286 G HA3 0.008 3.968 3.960 -0.000 0.000 0.215 286 G C 1.527 176.628 174.900 0.335 0.000 1.156 286 G CA 0.837 46.083 45.100 0.243 0.000 0.793 286 G HN 0.402 nan 8.290 nan 0.000 0.535 287 L N 1.009 122.311 121.223 0.131 0.000 2.072 287 L HA 0.008 4.348 4.340 -0.000 0.000 0.205 287 L C 3.219 180.168 176.870 0.132 0.000 1.079 287 L CA 1.740 56.661 54.840 0.135 0.000 0.752 287 L CB -0.416 41.635 42.059 -0.013 0.000 0.906 287 L HN 0.382 nan 8.230 nan 0.000 0.436 288 T N -3.082 111.531 114.554 0.098 0.000 3.067 288 T HA 0.110 4.460 4.350 -0.000 0.000 0.261 288 T C 1.053 175.818 174.700 0.110 0.000 1.110 288 T CA 0.284 62.431 62.100 0.079 0.000 1.113 288 T CB -0.482 68.413 68.868 0.046 0.000 0.917 288 T HN 0.221 nan 8.240 nan 0.000 0.499 289 G N 2.723 111.629 108.800 0.178 0.000 2.562 289 G HA2 0.548 4.508 3.960 -0.000 0.000 0.275 289 G HA3 0.548 4.508 3.960 -0.000 0.000 0.275 289 G C -2.429 172.560 174.900 0.149 0.000 1.196 289 G CA -1.424 43.769 45.100 0.155 0.000 0.908 289 G HN 0.251 nan 8.290 nan 0.000 0.524 290 P HA 0.144 nan 4.420 nan 0.000 0.272 290 P C 0.128 177.530 177.300 0.170 0.000 1.223 290 P CA -0.314 62.830 63.100 0.074 0.000 0.784 290 P CB 0.891 32.596 31.700 0.008 0.000 0.923 291 M N 1.165 120.834 119.600 0.116 0.000 2.551 291 M HA 0.049 4.529 4.480 -0.000 0.000 0.252 291 M C 0.377 176.621 176.300 -0.092 0.000 1.219 291 M CA 0.090 55.424 55.300 0.056 0.000 0.978 291 M CB -1.156 31.432 32.600 -0.019 0.000 1.533 291 M HN 0.240 nan 8.290 nan 0.000 0.474 292 D N 0.554 120.964 120.400 0.016 0.000 2.104 292 D HA -0.223 4.417 4.640 -0.000 0.000 0.194 292 D C 1.773 178.035 176.300 -0.063 0.000 0.994 292 D CA 1.553 55.542 54.000 -0.019 0.000 0.830 292 D CB -0.562 40.249 40.800 0.017 0.000 0.959 292 D HN 0.583 nan 8.370 nan 0.000 0.452 293 Y N 0.707 121.020 120.300 0.020 0.000 2.173 293 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 293 Y C 2.035 177.881 175.900 -0.090 0.000 1.192 293 Y CA 0.960 59.031 58.100 -0.048 0.000 1.176 293 Y CB -0.932 37.577 38.460 0.082 0.000 0.969 293 Y HN 0.049 nan 8.280 nan 0.000 0.519 294 L N 0.800 121.465 121.223 -0.930 0.000 2.217 294 L HA -0.003 4.337 4.340 -0.000 0.000 0.211 294 L C 2.431 179.218 176.870 -0.138 0.000 1.107 294 L CA 1.476 55.997 54.840 -0.532 0.000 0.783 294 L CB -0.782 40.862 42.059 -0.692 0.000 0.919 294 L HN 0.291 nan 8.230 nan 0.000 0.442 295 K N -0.442 119.865 120.400 -0.156 0.000 2.026 295 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 295 K C 2.124 178.719 176.600 -0.008 0.000 1.048 295 K CA 1.750 58.004 56.287 -0.054 0.000 0.929 295 K CB -0.112 32.355 32.500 -0.055 0.000 0.713 295 K HN 0.452 nan 8.250 nan 0.000 0.439 296 E N -0.501 119.660 120.200 -0.066 0.000 2.110 296 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 296 E C 1.719 178.352 176.600 0.055 0.000 0.988 296 E CA 1.202 57.564 56.400 -0.063 0.000 0.804 296 E CB -0.018 29.573 29.700 -0.182 0.000 0.745 296 E HN 0.480 nan 8.360 nan 0.000 0.458 297 Y N -0.799 119.536 120.300 0.058 0.000 2.243 297 Y HA -0.149 4.401 4.550 -0.000 0.000 0.293 297 Y C 2.535 178.591 175.900 0.261 0.000 1.124 297 Y CA 0.075 58.266 58.100 0.152 0.000 1.159 297 Y CB 0.092 38.621 38.460 0.115 0.000 1.008 297 Y HN 0.105 nan 8.280 nan 0.000 0.527 298 M N 0.002 119.822 119.600 0.368 0.000 2.213 298 M HA -0.215 4.265 4.480 -0.000 0.000 0.263 298 M C 2.128 178.603 176.300 0.292 0.000 1.062 298 M CA 1.232 56.723 55.300 0.319 0.000 1.105 298 M CB -0.954 31.757 32.600 0.185 0.000 1.385 298 M HN -0.024 nan 8.290 nan 0.000 0.417 299 K N 0.353 120.876 120.400 0.205 0.000 2.002 299 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 299 K C 2.086 178.779 176.600 0.156 0.000 1.048 299 K CA 1.347 57.723 56.287 0.148 0.000 0.930 299 K CB -0.489 32.065 32.500 0.090 0.000 0.714 299 K HN 0.517 nan 8.250 nan 0.000 0.438 300 K N 0.264 120.774 120.400 0.183 0.000 2.063 300 K HA -0.041 4.279 4.320 -0.000 0.000 0.208 300 K C 2.306 179.045 176.600 0.232 0.000 1.048 300 K CA 1.664 58.053 56.287 0.170 0.000 0.928 300 K CB -0.372 32.219 32.500 0.153 0.000 0.713 300 K HN 0.145 nan 8.250 nan 0.000 0.442 301 L N 1.110 122.551 121.223 0.364 0.000 2.056 301 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 301 L C 2.650 179.632 176.870 0.187 0.000 1.078 301 L CA 1.256 56.364 54.840 0.446 0.000 0.749 301 L CB -0.328 42.097 42.059 0.611 0.000 0.901 301 L HN 0.176 nan 8.230 nan 0.000 0.433 302 K N 0.533 121.012 120.400 0.133 0.000 2.057 302 K HA -0.241 4.079 4.320 -0.000 0.000 0.207 302 K C 2.049 178.537 176.600 -0.186 0.000 1.049 302 K CA 1.899 58.084 56.287 -0.169 0.000 0.931 302 K CB 0.005 32.551 32.500 0.076 0.000 0.714 302 K HN 0.490 nan 8.250 nan 0.000 0.440 303 E N 0.096 120.270 120.200 -0.044 0.000 2.150 303 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 303 E C 1.915 178.493 176.600 -0.037 0.000 0.985 303 E CA 0.878 57.260 56.400 -0.031 0.000 0.814 303 E CB -0.102 29.602 29.700 0.005 0.000 0.752 303 E HN 0.232 nan 8.360 nan 0.000 0.466 304 R N 0.339 120.818 120.500 -0.036 0.000 2.092 304 R HA 0.021 4.361 4.340 -0.000 0.000 0.231 304 R C 2.664 178.783 176.300 -0.302 0.000 1.119 304 R CA 1.112 57.210 56.100 -0.003 0.000 0.970 304 R CB -0.284 30.130 30.300 0.191 0.000 0.864 304 R HN 0.084 nan 8.270 nan 0.000 0.440 305 R N 1.394 121.387 120.500 -0.845 0.000 2.080 305 R HA -0.158 4.182 4.340 -0.000 0.000 0.236 305 R C 1.203 177.174 176.300 -0.549 0.000 1.137 305 R CA 2.014 57.297 56.100 -1.362 0.000 0.943 305 R CB -0.531 28.848 30.300 -1.535 0.000 0.846 305 R HN 0.168 nan 8.270 nan 0.000 0.431 306 D N -0.456 119.741 120.400 -0.338 0.000 2.116 306 D HA -0.211 4.429 4.640 -0.000 0.000 0.193 306 D C 1.761 178.079 176.300 0.029 0.000 0.998 306 D CA 1.337 55.270 54.000 -0.111 0.000 0.836 306 D CB -0.554 40.206 40.800 -0.066 0.000 0.951 306 D HN 0.323 nan 8.370 nan 0.000 0.449 307 Y N 0.923 121.178 120.300 -0.075 0.000 2.145 307 Y HA -0.145 4.405 4.550 -0.000 0.000 0.286 307 Y C 2.391 178.304 175.900 0.021 0.000 1.145 307 Y CA 1.234 59.327 58.100 -0.013 0.000 1.148 307 Y CB -0.247 38.209 38.460 -0.008 0.000 0.981 307 Y HN -0.091 nan 8.280 nan 0.000 0.507 308 I N -0.772 119.814 120.570 0.026 0.000 2.315 308 I HA -0.314 3.856 4.170 -0.000 0.000 0.248 308 I C 2.219 178.335 176.117 -0.002 0.000 1.117 308 I CA 1.400 62.712 61.300 0.021 0.000 1.404 308 I CB -0.289 37.807 38.000 0.161 0.000 1.071 308 I HN 0.420 nan 8.210 nan 0.000 0.419 309 Y N 1.687 121.916 120.300 -0.118 0.000 2.145 309 Y HA -0.332 4.218 4.550 -0.000 0.000 0.286 309 Y C 2.549 178.398 175.900 -0.085 0.000 1.145 309 Y CA 2.178 60.225 58.100 -0.089 0.000 1.148 309 Y CB -0.254 38.139 38.460 -0.113 0.000 0.981 309 Y HN 0.009 nan 8.280 nan 0.000 0.507 310 K N 0.017 120.342 120.400 -0.127 0.000 1.991 310 K HA -0.235 4.085 4.320 -0.000 0.000 0.212 310 K C 2.247 178.697 176.600 -0.250 0.000 1.049 310 K CA 1.633 57.795 56.287 -0.208 0.000 0.932 310 K CB -0.146 32.284 32.500 -0.116 0.000 0.717 310 K HN 0.157 nan 8.250 nan 0.000 0.441 311 R N 0.792 121.113 120.500 -0.298 0.000 2.096 311 R HA -0.155 4.185 4.340 -0.000 0.000 0.240 311 R C 2.424 178.676 176.300 -0.079 0.000 1.139 311 R CA 1.386 57.349 56.100 -0.228 0.000 0.952 311 R CB -1.069 29.037 30.300 -0.323 0.000 0.854 311 R HN 0.346 nan 8.270 nan 0.000 0.436 312 L N 0.865 122.055 121.223 -0.054 0.000 2.056 312 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 312 L C 1.988 178.837 176.870 -0.034 0.000 1.078 312 L CA 1.072 55.940 54.840 0.047 0.000 0.749 312 L CB -0.412 41.686 42.059 0.065 0.000 0.901 312 L HN 0.168 nan 8.230 nan 0.000 0.433 313 N N 0.362 118.948 118.700 -0.190 0.000 2.396 313 N HA -0.158 4.582 4.740 -0.000 0.000 0.180 313 N C 1.301 176.736 175.510 -0.125 0.000 1.028 313 N CA 1.036 53.962 53.050 -0.206 0.000 0.893 313 N CB -0.020 38.228 38.487 -0.398 0.000 0.967 313 N HN 0.574 nan 8.380 nan 0.000 0.440 314 E N 0.281 120.417 120.200 -0.107 0.000 2.403 314 E HA 0.073 4.423 4.350 -0.000 0.000 0.187 314 E C -0.071 176.508 176.600 -0.035 0.000 1.073 314 E CA -0.000 56.360 56.400 -0.067 0.000 0.888 314 E CB -0.034 29.626 29.700 -0.067 0.000 1.035 314 E HN 0.253 nan 8.360 nan 0.000 0.471 315 I N 2.653 123.212 120.570 -0.018 0.000 2.328 315 I HA 0.262 4.432 4.170 -0.000 0.000 0.287 315 I C -2.301 173.812 176.117 -0.007 0.000 1.012 315 I CA -2.811 58.483 61.300 -0.011 0.000 1.195 315 I CB 1.309 39.312 38.000 0.005 0.000 1.350 315 I HN -0.201 nan 8.210 nan 0.000 0.464 316 P HA 0.018 nan 4.420 nan 0.000 0.262 316 P C 0.876 178.184 177.300 0.013 0.000 1.182 316 P CA 0.816 63.911 63.100 -0.008 0.000 0.761 316 P CB 0.534 32.224 31.700 -0.017 0.000 0.795 317 G N 2.426 111.239 108.800 0.023 0.000 2.175 317 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.244 317 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.244 317 G C -0.054 174.889 174.900 0.071 0.000 0.982 317 G CA -0.477 44.655 45.100 0.054 0.000 0.641 317 G HN 0.472 nan 8.290 nan 0.000 0.527 318 I N 1.644 122.252 120.570 0.063 0.000 2.498 318 I HA 0.648 4.818 4.170 -0.000 0.000 0.290 318 I C 0.232 176.361 176.117 0.019 0.000 1.032 318 I CA -0.703 60.648 61.300 0.085 0.000 1.073 318 I CB 1.617 39.748 38.000 0.218 0.000 1.251 318 I HN 0.436 nan 8.210 nan 0.000 0.426 319 S N 3.318 119.006 115.700 -0.020 0.000 2.595 319 S HA 0.871 5.341 4.470 -0.000 0.000 0.281 319 S C -0.568 174.016 174.600 -0.026 0.000 1.117 319 S CA -0.710 57.469 58.200 -0.034 0.000 0.873 319 S CB 2.964 66.147 63.200 -0.027 0.000 1.108 319 S HN 0.683 nan 8.310 nan 0.000 0.477 320 T N 0.796 115.352 114.554 0.004 0.000 2.889 320 T HA 0.656 5.006 4.350 -0.000 0.000 0.315 320 T C -0.333 174.508 174.700 0.236 0.000 1.291 320 T CA -0.164 62.000 62.100 0.107 0.000 1.028 320 T CB 1.435 70.346 68.868 0.072 0.000 1.235 320 T HN 1.201 nan 8.240 nan 0.000 0.491 321 T N 0.975 115.713 114.554 0.307 0.000 2.788 321 T HA 0.466 4.816 4.350 -0.000 0.000 0.287 321 T C 0.044 174.933 174.700 0.316 0.000 1.007 321 T CA -0.714 61.567 62.100 0.301 0.000 1.005 321 T CB 0.623 69.660 68.868 0.281 0.000 1.012 321 T HN 0.627 nan 8.240 nan 0.000 0.530 322 K N 2.244 122.684 120.400 0.066 0.000 2.267 322 K HA 0.317 4.637 4.320 -0.000 0.000 0.282 322 K C -2.543 174.014 176.600 -0.071 0.000 1.078 322 K CA -2.181 53.929 56.287 -0.295 0.000 0.903 322 K CB 0.312 32.366 32.500 -0.744 0.000 1.111 322 K HN 0.407 nan 8.250 nan 0.000 0.475 323 P HA 0.019 nan 4.420 nan 0.000 0.265 323 P C -0.393 176.998 177.300 0.153 0.000 1.193 323 P CA 0.133 63.301 63.100 0.112 0.000 0.765 323 P CB 0.747 32.575 31.700 0.215 0.000 0.823 324 Q N 0.794 120.695 119.800 0.168 0.000 2.281 324 Q HA 0.296 4.636 4.340 -0.000 0.000 0.215 324 Q C 0.734 176.806 176.000 0.120 0.000 0.867 324 Q CA -0.023 55.888 55.803 0.180 0.000 0.940 324 Q CB 0.747 29.535 28.738 0.082 0.000 1.111 324 Q HN 0.641 nan 8.270 nan 0.000 0.513 325 G N -0.748 108.097 108.800 0.074 0.000 2.660 325 G HA2 0.603 4.563 3.960 -0.000 0.000 0.290 325 G HA3 0.603 4.563 3.960 -0.000 0.000 0.290 325 G C -0.996 173.804 174.900 -0.166 0.000 1.432 325 G CA -0.184 44.826 45.100 -0.149 0.000 0.807 325 G HN 0.189 nan 8.290 nan 0.000 0.485 326 A N -1.012 121.561 122.820 -0.411 0.000 6.226 326 A HA 0.187 4.507 4.320 -0.000 0.000 0.254 326 A C 0.322 177.559 177.584 -0.578 0.000 2.160 326 A CA 1.770 53.276 52.037 -0.884 0.000 0.705 326 A CB -1.439 16.700 19.000 -1.434 0.000 1.036 326 A HN 2.339 nan 8.150 nan 0.000 0.366 327 F N -3.330 116.061 119.950 -0.932 0.000 2.810 327 F HA 0.685 5.212 4.527 -0.000 0.000 0.353 327 F C -0.378 174.481 175.800 -1.568 0.000 1.227 327 F CA -0.951 56.235 58.000 -1.357 0.000 1.210 327 F CB -0.643 37.671 39.000 -1.144 0.000 1.039 327 F HN 0.459 nan 8.300 nan 0.000 0.509 328 Y N 1.162 121.233 120.300 -0.381 0.000 2.468 328 Y HA 0.708 5.258 4.550 -0.000 0.000 0.342 328 Y C -0.380 175.564 175.900 0.072 0.000 1.021 328 Y CA -1.949 56.057 58.100 -0.156 0.000 1.079 328 Y CB 2.094 40.405 38.460 -0.249 0.000 1.226 328 Y HN 0.145 nan 8.280 nan 0.000 0.460 329 I N 1.847 122.592 120.570 0.291 0.000 2.689 329 I HA 0.442 4.612 4.170 -0.000 0.000 0.299 329 I C -1.672 174.518 176.117 0.121 0.000 1.059 329 I CA -0.932 60.505 61.300 0.228 0.000 1.055 329 I CB 1.685 39.839 38.000 0.256 0.000 1.243 329 I HN 0.633 nan 8.210 nan 0.000 0.425 330 F N 8.507 128.367 119.950 -0.150 0.000 2.523 330 F HA 0.556 5.083 4.527 -0.000 0.000 0.322 330 F C -2.485 173.205 175.800 -0.183 0.000 1.361 330 F CA -2.590 55.235 58.000 -0.291 0.000 1.151 330 F CB 0.353 39.058 39.000 -0.492 0.000 1.391 330 F HN 0.180 nan 8.300 nan 0.000 0.566 331 P HA 0.094 nan 4.420 nan 0.000 0.272 331 P C -0.958 176.002 177.300 -0.566 0.000 1.223 331 P CA -0.308 62.467 63.100 -0.542 0.000 0.784 331 P CB 0.779 31.962 31.700 -0.861 0.000 0.923 332 K N 2.351 122.549 120.400 -0.337 0.000 2.156 332 K HA 0.393 4.713 4.320 -0.000 0.000 0.271 332 K C -0.625 175.767 176.600 -0.345 0.000 0.995 332 K CA -0.607 55.333 56.287 -0.579 0.000 0.890 332 K CB 0.348 32.612 32.500 -0.392 0.000 1.073 332 K HN 0.366 nan 8.250 nan 0.000 0.454 333 I N 4.848 125.193 120.570 -0.374 0.000 2.281 333 I HA 0.060 4.230 4.170 -0.000 0.000 0.293 333 I C 0.976 177.023 176.117 -0.117 0.000 1.085 333 I CA -0.183 60.980 61.300 -0.229 0.000 1.257 333 I CB 1.094 38.838 38.000 -0.426 0.000 1.430 333 I HN 0.771 nan 8.210 nan 0.000 0.489 334 E N 3.650 123.825 120.200 -0.042 0.000 2.014 334 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 334 E C 0.352 176.969 176.600 0.028 0.000 0.980 334 E CA 1.014 57.404 56.400 -0.017 0.000 0.807 334 E CB 0.431 30.125 29.700 -0.010 0.000 0.770 334 E HN 0.398 nan 8.360 nan 0.000 0.451 335 V N -0.472 119.482 119.914 0.065 0.000 2.715 335 V HA 0.730 4.850 4.120 -0.000 0.000 0.310 335 V C -0.453 175.732 176.094 0.151 0.000 1.054 335 V CA 0.176 62.517 62.300 0.069 0.000 0.928 335 V CB 1.611 33.448 31.823 0.023 0.000 1.007 335 V HN 0.402 nan 8.190 nan 0.000 0.437 336 G N 4.829 113.664 108.800 0.059 0.000 2.325 336 G HA2 0.363 4.323 3.960 -0.000 0.000 0.297 336 G HA3 0.363 4.323 3.960 -0.000 0.000 0.297 336 G C -2.801 171.888 174.900 -0.352 0.000 1.448 336 G CA 0.084 45.090 45.100 -0.156 0.000 0.838 336 G HN 0.526 nan 8.290 nan 0.000 0.579 337 P HA 0.136 nan 4.420 nan 0.000 0.231 337 P C 0.316 177.385 177.300 -0.385 0.000 1.168 337 P CA 0.363 63.101 63.100 -0.603 0.000 0.779 337 P CB 0.199 31.465 31.700 -0.724 0.000 0.844 338 W N 0.432 121.798 121.300 0.110 0.000 2.170 338 W HA 0.286 4.946 4.660 -0.000 0.000 0.336 338 W C 1.604 178.175 176.519 0.088 0.000 1.283 338 W CA -0.265 57.156 57.345 0.127 0.000 1.224 338 W CB -0.007 29.589 29.460 0.227 0.000 1.132 338 W HN -0.115 nan 8.180 nan 0.000 0.571 339 K N 1.949 122.516 120.400 0.279 0.000 2.228 339 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 339 K C 0.456 177.160 176.600 0.172 0.000 1.051 339 K CA 1.631 58.021 56.287 0.171 0.000 0.960 339 K CB -0.508 32.063 32.500 0.119 0.000 0.743 339 K HN 0.675 nan 8.250 nan 0.000 0.458 340 N N -1.534 117.296 118.700 0.216 0.000 3.106 340 N HA 0.046 4.786 4.740 -0.000 0.000 0.253 340 N C -0.285 175.338 175.510 0.188 0.000 1.506 340 N CA -0.081 53.071 53.050 0.171 0.000 0.876 340 N CB 0.323 38.881 38.487 0.120 0.000 1.452 340 N HN 0.068 nan 8.380 nan 0.000 0.542 341 D N -1.028 119.465 120.400 0.154 0.000 2.234 341 D HA -0.136 4.504 4.640 -0.000 0.000 0.205 341 D C 1.104 177.523 176.300 0.198 0.000 0.962 341 D CA 0.832 54.934 54.000 0.170 0.000 0.855 341 D CB 0.093 40.998 40.800 0.174 0.000 0.951 341 D HN 0.347 nan 8.370 nan 0.000 0.500 342 K N 0.874 121.315 120.400 0.068 0.000 2.002 342 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 342 K C 2.376 178.948 176.600 -0.046 0.000 1.048 342 K CA 1.765 57.951 56.287 -0.168 0.000 0.930 342 K CB -0.965 31.345 32.500 -0.317 0.000 0.714 342 K HN 0.329 nan 8.250 nan 0.000 0.438 343 E N -0.496 119.730 120.200 0.043 0.000 2.097 343 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 343 E C 1.802 178.434 176.600 0.053 0.000 1.000 343 E CA 1.862 58.327 56.400 0.108 0.000 0.804 343 E CB -0.744 29.094 29.700 0.230 0.000 0.740 343 E HN 0.636 nan 8.360 nan 0.000 0.454 344 F N 0.420 120.224 119.950 -0.244 0.000 2.095 344 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 344 F C 2.293 177.826 175.800 -0.444 0.000 1.104 344 F CA 2.025 59.556 58.000 -0.781 0.000 1.232 344 F CB -0.510 37.999 39.000 -0.819 0.000 0.987 344 F HN 0.096 nan 8.300 nan 0.000 0.475 345 V N 0.833 120.623 119.914 -0.207 0.000 2.427 345 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 345 V C 2.404 178.351 176.094 -0.246 0.000 1.051 345 V CA 1.824 63.994 62.300 -0.217 0.000 1.048 345 V CB -0.577 31.312 31.823 0.111 0.000 0.666 345 V HN 0.401 nan 8.190 nan 0.000 0.456 346 L N -0.192 120.937 121.223 -0.156 0.000 2.056 346 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 346 L C 2.386 179.192 176.870 -0.107 0.000 1.078 346 L CA 1.762 56.540 54.840 -0.104 0.000 0.749 346 L CB -0.614 41.412 42.059 -0.055 0.000 0.901 346 L HN 0.350 nan 8.230 nan 0.000 0.433 347 D N -0.076 120.255 120.400 -0.115 0.000 2.117 347 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 347 D C 2.173 178.294 176.300 -0.298 0.000 0.987 347 D CA 1.083 55.087 54.000 0.008 0.000 0.829 347 D CB 0.095 41.089 40.800 0.324 0.000 0.961 347 D HN 0.006 nan 8.370 nan 0.000 0.460 348 V N 0.681 120.116 119.914 -0.798 0.000 2.343 348 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 348 V C 2.551 178.257 176.094 -0.647 0.000 1.051 348 V CA 1.505 63.107 62.300 -1.163 0.000 1.036 348 V CB -0.576 30.601 31.823 -1.076 0.000 0.654 348 V HN 0.264 nan 8.190 nan 0.000 0.451 349 L N -0.240 120.740 121.223 -0.406 0.000 1.994 349 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 349 L C 2.482 179.302 176.870 -0.083 0.000 1.071 349 L CA 2.301 57.006 54.840 -0.225 0.000 0.745 349 L CB -1.121 40.860 42.059 -0.131 0.000 0.892 349 L HN 0.445 nan 8.230 nan 0.000 0.431 350 H N -0.591 118.404 119.070 -0.125 0.000 2.319 350 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 350 H C 1.670 176.949 175.328 -0.082 0.000 1.092 350 H CA 2.106 58.143 56.048 -0.018 0.000 1.302 350 H CB 0.330 30.097 29.762 0.008 0.000 1.373 350 H HN 0.500 nan 8.280 nan 0.000 0.497 351 N N -0.092 118.493 118.700 -0.192 0.000 2.333 351 N HA -0.009 4.731 4.740 -0.000 0.000 0.183 351 N C 1.851 177.009 175.510 -0.586 0.000 1.030 351 N CA 0.847 53.733 53.050 -0.273 0.000 0.867 351 N CB -0.064 38.529 38.487 0.176 0.000 1.027 351 N HN 0.276 nan 8.380 nan 0.000 0.435 352 A N 0.319 122.841 122.820 -0.497 0.000 2.218 352 A HA 0.043 4.363 4.320 -0.000 0.000 0.209 352 A C -0.279 177.092 177.584 -0.356 0.000 1.168 352 A CA 0.280 52.095 52.037 -0.370 0.000 0.804 352 A CB -0.672 18.184 19.000 -0.240 0.000 0.834 352 A HN 0.533 nan 8.150 nan 0.000 0.482 353 H N -2.031 116.932 119.070 -0.179 0.000 2.741 353 H HA -0.126 4.430 4.556 -0.000 0.000 0.305 353 H C -0.677 174.529 175.328 -0.204 0.000 1.169 353 H CA 0.166 56.115 56.048 -0.165 0.000 1.144 353 H CB -2.140 27.557 29.762 -0.108 0.000 1.397 353 H HN 0.231 nan 8.280 nan 0.000 0.409 354 V N 1.246 120.998 119.914 -0.271 0.000 2.540 354 V HA 0.306 4.426 4.120 -0.000 0.000 0.302 354 V C -0.047 175.661 176.094 -0.643 0.000 1.035 354 V CA -0.907 61.119 62.300 -0.456 0.000 0.873 354 V CB 2.031 33.486 31.823 -0.613 0.000 0.992 354 V HN 0.135 nan 8.190 nan 0.000 0.428 355 L N 6.079 127.001 121.223 -0.503 0.000 2.276 355 L HA 0.633 4.973 4.340 -0.000 0.000 0.286 355 L C -0.765 175.899 176.870 -0.343 0.000 1.024 355 L CA 0.274 54.895 54.840 -0.364 0.000 0.826 355 L CB 0.144 42.123 42.059 -0.133 0.000 1.211 355 L HN 0.460 nan 8.230 nan 0.000 0.422 356 F N 3.479 123.387 119.950 -0.071 0.000 2.461 356 F HA 0.665 5.192 4.527 -0.000 0.000 0.337 356 F C 0.157 176.027 175.800 0.116 0.000 1.079 356 F CA -1.177 56.843 58.000 0.032 0.000 1.032 356 F CB 1.499 40.468 39.000 -0.052 0.000 1.327 356 F HN 0.001 nan 8.300 nan 0.000 0.491 357 V N -0.109 120.076 119.914 0.451 0.000 2.459 357 V HA 0.195 4.315 4.120 -0.000 0.000 0.295 357 V C -0.621 175.700 176.094 0.378 0.000 1.029 357 V CA -0.990 61.512 62.300 0.337 0.000 0.874 357 V CB 1.136 33.141 31.823 0.303 0.000 0.985 357 V HN 0.735 nan 8.190 nan 0.000 0.438 358 H N 1.845 121.055 119.070 0.233 0.000 2.848 358 H HA 0.374 4.930 4.556 -0.000 0.000 0.341 358 H C 1.273 176.770 175.328 0.281 0.000 1.060 358 H CA 0.200 56.386 56.048 0.229 0.000 1.444 358 H CB 0.892 30.739 29.762 0.142 0.000 1.446 358 H HN 0.653 nan 8.280 nan 0.000 0.583 359 G N 1.848 110.817 108.800 0.282 0.000 2.432 359 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.219 359 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.219 359 G C 1.656 176.775 174.900 0.365 0.000 1.135 359 G CA 0.690 46.008 45.100 0.364 0.000 0.767 359 G HN 0.761 nan 8.290 nan 0.000 0.550 360 S N 0.459 116.308 115.700 0.248 0.000 2.474 360 S HA 0.089 4.559 4.470 -0.000 0.000 0.235 360 S C 2.364 176.974 174.600 0.017 0.000 0.997 360 S CA 1.170 59.482 58.200 0.186 0.000 0.949 360 S CB -0.421 62.921 63.200 0.236 0.000 0.766 360 S HN 0.386 nan 8.310 nan 0.000 0.517 361 G N 0.588 109.186 108.800 -0.337 0.000 2.470 361 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.220 361 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.220 361 G C 0.523 175.048 174.900 -0.625 0.000 1.121 361 G CA 0.204 44.924 45.100 -0.634 0.000 0.766 361 G HN 0.623 nan 8.290 nan 0.000 0.553 362 F N 1.697 121.579 119.950 -0.112 0.000 2.898 362 F HA 0.457 4.984 4.527 -0.000 0.000 0.290 362 F C 1.561 177.328 175.800 -0.054 0.000 1.195 362 F CA -0.011 57.926 58.000 -0.105 0.000 1.387 362 F CB -0.043 38.865 39.000 -0.154 0.000 0.976 362 F HN 0.314 nan 8.300 nan 0.000 0.510 363 G N 0.615 109.444 108.800 0.048 0.000 2.804 363 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.230 363 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.230 363 G C 0.840 175.785 174.900 0.076 0.000 1.386 363 G CA -0.036 45.095 45.100 0.050 0.000 0.875 363 G HN 0.410 nan 8.290 nan 0.000 0.557 364 E N -0.866 119.337 120.200 0.004 0.000 2.160 364 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 364 E C 1.980 178.528 176.600 -0.087 0.000 0.991 364 E CA 1.789 58.141 56.400 -0.081 0.000 0.810 364 E CB -0.044 29.519 29.700 -0.229 0.000 0.742 364 E HN 0.602 nan 8.360 nan 0.000 0.466 365 Y N 0.089 120.446 120.300 0.095 0.000 2.571 365 Y HA -0.003 4.547 4.550 -0.000 0.000 0.294 365 Y C 2.398 178.399 175.900 0.167 0.000 1.141 365 Y CA 0.627 58.804 58.100 0.129 0.000 1.308 365 Y CB 0.135 38.655 38.460 0.101 0.000 1.002 365 Y HN 0.064 nan 8.280 nan 0.000 0.551 366 G N -0.300 108.675 108.800 0.290 0.000 2.939 366 G HA2 0.223 4.183 3.960 -0.000 0.000 0.210 366 G HA3 0.223 4.183 3.960 -0.000 0.000 0.210 366 G C 0.670 175.795 174.900 0.375 0.000 1.160 366 G CA 0.236 45.577 45.100 0.401 0.000 0.770 366 G HN 0.321 nan 8.290 nan 0.000 0.543 367 A N -0.221 122.773 122.820 0.290 0.000 2.531 367 A HA 0.471 4.791 4.320 -0.000 0.000 0.236 367 A C 1.734 179.506 177.584 0.312 0.000 1.062 367 A CA 0.963 53.147 52.037 0.245 0.000 0.760 367 A CB -0.295 18.798 19.000 0.155 0.000 0.995 367 A HN 1.657 nan 8.150 nan 0.000 0.501 368 G N 0.951 109.850 108.800 0.165 0.000 2.143 368 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.248 368 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.248 368 G C -0.005 174.742 174.900 -0.255 0.000 0.991 368 G CA 1.056 46.156 45.100 0.001 0.000 0.689 368 G HN 1.323 nan 8.290 nan 0.000 0.522 369 H N -1.250 117.727 119.070 -0.154 0.000 2.949 369 H HA 0.768 5.324 4.556 -0.000 0.000 0.356 369 H C -0.167 174.921 175.328 -0.400 0.000 1.212 369 H CA -0.440 55.332 56.048 -0.459 0.000 1.136 369 H CB 1.442 30.675 29.762 -0.880 0.000 1.869 369 H HN 0.528 nan 8.280 nan 0.000 0.556 370 F N -1.759 117.863 119.950 -0.546 0.000 2.613 370 F HA 0.641 5.168 4.527 -0.000 0.000 0.310 370 F C -0.891 174.666 175.800 -0.405 0.000 1.085 370 F CA -1.184 56.610 58.000 -0.343 0.000 0.945 370 F CB 1.593 40.481 39.000 -0.187 0.000 1.298 370 F HN 0.280 nan 8.300 nan 0.000 0.455 371 R N 1.995 122.578 120.500 0.138 0.000 2.407 371 R HA 0.867 5.207 4.340 -0.000 0.000 0.303 371 R C -1.455 175.053 176.300 0.347 0.000 0.981 371 R CA -0.754 55.475 56.100 0.215 0.000 0.905 371 R CB 1.540 32.012 30.300 0.287 0.000 1.099 371 R HN 1.091 nan 8.270 nan 0.000 0.459 372 A N 3.602 126.596 122.820 0.290 0.000 2.414 372 A HA 0.480 4.800 4.320 -0.000 0.000 0.306 372 A C -0.706 177.069 177.584 0.318 0.000 1.054 372 A CA -0.767 51.513 52.037 0.405 0.000 0.724 372 A CB 1.566 20.826 19.000 0.432 0.000 1.267 372 A HN 0.583 nan 8.150 nan 0.000 0.418 373 V N 0.105 120.170 119.914 0.253 0.000 2.567 373 V HA 0.717 4.837 4.120 -0.000 0.000 0.289 373 V C -0.042 176.041 176.094 -0.019 0.000 1.049 373 V CA -0.297 62.012 62.300 0.015 0.000 0.969 373 V CB 0.714 32.508 31.823 -0.049 0.000 0.995 373 V HN 1.154 nan 8.190 nan 0.000 0.471 374 F N 2.247 122.181 119.950 -0.028 0.000 2.750 374 F HA 0.520 5.047 4.527 -0.000 0.000 0.297 374 F C 0.860 176.567 175.800 -0.155 0.000 1.138 374 F CA -0.651 57.321 58.000 -0.046 0.000 1.346 374 F CB -0.864 38.147 39.000 0.018 0.000 0.965 374 F HN 0.338 nan 8.300 nan 0.000 0.514 375 L N 0.406 121.364 121.223 -0.440 0.000 2.079 375 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 375 L C -1.340 175.213 176.870 -0.528 0.000 1.081 375 L CA 0.330 54.814 54.840 -0.593 0.000 0.752 375 L CB -1.523 39.947 42.059 -0.981 0.000 0.896 375 L HN 0.141 nan 8.230 nan 0.000 0.433 376 P HA 0.120 nan 4.420 nan 0.000 0.272 376 P C -2.372 174.893 177.300 -0.058 0.000 1.230 376 P CA -1.236 61.655 63.100 -0.348 0.000 0.788 376 P CB -0.149 31.434 31.700 -0.194 0.000 0.949 377 P HA -0.013 nan 4.420 nan 0.000 0.267 377 P C 1.356 178.639 177.300 -0.029 0.000 1.201 377 P CA 0.192 63.286 63.100 -0.011 0.000 0.775 377 P CB 0.085 31.778 31.700 -0.011 0.000 0.854 378 I N 1.474 121.993 120.570 -0.084 0.000 2.181 378 I HA -0.326 3.844 4.170 -0.000 0.000 0.247 378 I C 2.444 178.443 176.117 -0.197 0.000 1.081 378 I CA 2.599 63.766 61.300 -0.222 0.000 1.340 378 I CB -1.884 35.929 38.000 -0.313 0.000 1.036 378 I HN 0.469 nan 8.210 nan 0.000 0.417 379 E N 1.066 121.203 120.200 -0.105 0.000 2.110 379 E HA -0.196 4.153 4.350 -0.000 0.000 0.193 379 E C 2.135 178.735 176.600 0.000 0.000 0.988 379 E CA 1.573 57.942 56.400 -0.052 0.000 0.804 379 E CB -0.807 28.875 29.700 -0.029 0.000 0.745 379 E HN 0.601 nan 8.360 nan 0.000 0.458 380 I N -0.140 120.441 120.570 0.019 0.000 2.333 380 I HA -0.107 4.063 4.170 -0.000 0.000 0.246 380 I C 2.710 178.880 176.117 0.087 0.000 1.106 380 I CA 0.747 62.081 61.300 0.058 0.000 1.411 380 I CB -0.099 37.948 38.000 0.079 0.000 1.082 380 I HN 0.211 nan 8.210 nan 0.000 0.420 381 L N 0.517 121.797 121.223 0.094 0.000 2.012 381 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 381 L C 2.631 179.683 176.870 0.303 0.000 1.073 381 L CA 1.642 56.604 54.840 0.203 0.000 0.748 381 L CB -0.678 41.541 42.059 0.265 0.000 0.891 381 L HN 0.332 nan 8.230 nan 0.000 0.431 382 E N 0.450 120.797 120.200 0.246 0.000 2.058 382 E HA -0.313 4.037 4.350 -0.000 0.000 0.194 382 E C 2.089 178.811 176.600 0.204 0.000 0.997 382 E CA 1.746 58.321 56.400 0.292 0.000 0.801 382 E CB -0.027 29.740 29.700 0.110 0.000 0.746 382 E HN 0.460 nan 8.360 nan 0.000 0.450 383 E N -0.235 120.046 120.200 0.134 0.000 2.038 383 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 383 E C 1.990 178.664 176.600 0.124 0.000 1.000 383 E CA 1.176 57.642 56.400 0.109 0.000 0.803 383 E CB -0.200 29.547 29.700 0.078 0.000 0.750 383 E HN 0.371 nan 8.360 nan 0.000 0.448 384 A N 0.769 123.667 122.820 0.131 0.000 1.902 384 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 384 A C 2.138 179.844 177.584 0.204 0.000 1.181 384 A CA 1.672 53.782 52.037 0.123 0.000 0.623 384 A CB -0.371 18.687 19.000 0.098 0.000 0.818 384 A HN 0.272 nan 8.150 nan 0.000 0.443 385 M N -0.215 119.537 119.600 0.253 0.000 2.254 385 M HA -0.070 4.410 4.480 -0.000 0.000 0.265 385 M C 1.290 177.743 176.300 0.254 0.000 1.066 385 M CA 1.080 56.564 55.300 0.307 0.000 1.123 385 M CB -1.387 31.363 32.600 0.250 0.000 1.388 385 M HN 0.331 nan 8.290 nan 0.000 0.425 386 D N 0.318 120.835 120.400 0.194 0.000 2.097 386 D HA -0.116 4.524 4.640 -0.000 0.000 0.195 386 D C 2.216 178.601 176.300 0.141 0.000 0.989 386 D CA 1.158 55.245 54.000 0.145 0.000 0.827 386 D CB -0.188 40.684 40.800 0.121 0.000 0.966 386 D HN 0.333 nan 8.370 nan 0.000 0.456 387 R N -0.452 120.137 120.500 0.148 0.000 2.081 387 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 387 R C 2.305 178.726 176.300 0.202 0.000 1.131 387 R CA 0.674 56.854 56.100 0.133 0.000 0.960 387 R CB -0.469 29.882 30.300 0.085 0.000 0.856 387 R HN 0.193 nan 8.270 nan 0.000 0.436 388 F N 2.158 122.163 119.950 0.092 0.000 2.146 388 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 388 F C 2.293 178.237 175.800 0.240 0.000 1.096 388 F CA 1.558 59.648 58.000 0.149 0.000 1.275 388 F CB -0.321 38.796 39.000 0.195 0.000 1.008 388 F HN -0.017 nan 8.300 nan 0.000 0.480 389 E N 0.490 120.719 120.200 0.048 0.000 2.085 389 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 389 E C 2.403 178.987 176.600 -0.026 0.000 0.994 389 E CA 2.020 58.384 56.400 -0.059 0.000 0.801 389 E CB -0.154 29.566 29.700 0.032 0.000 0.743 389 E HN 0.430 nan 8.360 nan 0.000 0.453 390 K N 0.673 121.101 120.400 0.047 0.000 2.026 390 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 390 K C 1.780 178.408 176.600 0.047 0.000 1.048 390 K CA 1.537 57.850 56.287 0.043 0.000 0.929 390 K CB -1.428 31.109 32.500 0.062 0.000 0.713 390 K HN 0.355 nan 8.250 nan 0.000 0.439 391 F N 0.966 120.888 119.950 -0.046 0.000 2.095 391 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 391 F C 2.282 178.067 175.800 -0.025 0.000 1.104 391 F CA 2.094 60.078 58.000 -0.026 0.000 1.232 391 F CB -0.041 38.959 39.000 0.001 0.000 0.987 391 F HN 0.076 nan 8.300 nan 0.000 0.475 392 M N 0.273 119.821 119.600 -0.086 0.000 2.132 392 M HA -0.176 4.304 4.480 -0.000 0.000 0.263 392 M C 2.407 178.622 176.300 -0.141 0.000 1.065 392 M CA 1.467 56.683 55.300 -0.140 0.000 1.122 392 M CB -1.366 31.105 32.600 -0.215 0.000 1.365 392 M HN 0.128 nan 8.290 nan 0.000 0.411 393 K N 0.325 120.656 120.400 -0.115 0.000 2.044 393 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 393 K C 1.903 178.430 176.600 -0.122 0.000 1.049 393 K CA 2.004 58.236 56.287 -0.092 0.000 0.927 393 K CB -0.529 31.935 32.500 -0.060 0.000 0.713 393 K HN 0.617 nan 8.250 nan 0.000 0.443 394 E N -0.494 119.610 120.200 -0.159 0.000 2.110 394 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 394 E C 1.008 177.475 176.600 -0.222 0.000 0.988 394 E CA 0.819 57.114 56.400 -0.174 0.000 0.804 394 E CB 0.126 29.722 29.700 -0.174 0.000 0.745 394 E HN 0.143 nan 8.360 nan 0.000 0.458 395 R N 0.000 120.309 120.500 -0.318 0.000 2.786 395 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 395 R CA 0.000 55.892 56.100 -0.347 0.000 0.921 395 R CB 0.000 30.030 30.300 -0.451 0.000 0.687 395 R HN 0.000 nan 8.270 nan 0.000 0.535