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 2zuk_1_B DATA FIRST_RESID 3 DATA SEQUENCE KALYDRDGAA IGNLQKLRFF PLAISGGRGA RLIEENGREL IDLSGAWGAA DATA SEQUENCE SLGYGHPAIV AAVSAAAANP AGATILSASN APAVTLAERL LASFPGEGTH DATA SEQUENCE KIWFGHSGSD ANEAAYRAIV KATGRSGVIA FAGAYHGCTV GSMAFSGHXX DATA SEQUENCE XXXXXXADGL ILLPYPDPYR PYRNDPTGDA ILTLLTEKLA AVPAGSIGAA DATA SEQUENCE FIEPIQSDGG LIVPPDGFLR KFADICRAHG ILVVCDEVKV GLARSGRLHC DATA SEQUENCE FEHEGFVPDI LVLGKGLGGG LPLSAVIAPA EILDCASAFA MQTLHGNPIS DATA SEQUENCE AAAGLAVLET IDRDDLPAMA ERKGRLLRDG LSELAKRHPL IGDIRGRGLA DATA SEQUENCE CGMELVCDRQ SREPARAETA KLIYRAYQLG LVVYYVGMNG NVLEFTPPLT DATA SEQUENCE ITETDIHKAL DLLDRAFSEL SAVSNEEIAQ FAGW 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.621 176.600 0.035 0.000 0.988 3 K CA 0.000 56.302 56.287 0.025 0.000 0.838 3 K CB 0.000 32.514 32.500 0.024 0.000 1.064 4 A N 1.448 124.299 122.820 0.052 0.000 2.386 4 A HA 0.273 4.592 4.320 -0.001 0.000 0.248 4 A C 1.108 178.738 177.584 0.076 0.000 1.082 4 A CA -0.151 51.929 52.037 0.072 0.000 0.789 4 A CB 0.261 19.319 19.000 0.098 0.000 1.025 4 A HN 0.288 nan 8.150 nan 0.000 0.490 5 L N 1.418 122.691 121.223 0.083 0.000 2.042 5 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 5 L C 1.994 178.911 176.870 0.079 0.000 1.076 5 L CA 2.336 57.218 54.840 0.069 0.000 0.749 5 L CB -1.065 41.038 42.059 0.073 0.000 0.893 5 L HN 0.847 nan 8.230 nan 0.000 0.432 6 Y N 0.446 120.771 120.300 0.041 0.000 2.145 6 Y HA -0.267 4.282 4.550 -0.001 0.000 0.286 6 Y C 2.394 178.316 175.900 0.037 0.000 1.145 6 Y CA 2.095 60.225 58.100 0.049 0.000 1.148 6 Y CB -0.249 38.262 38.460 0.084 0.000 0.981 6 Y HN 0.343 nan 8.280 nan 0.000 0.507 7 D N -0.343 120.140 120.400 0.138 0.000 2.104 7 D HA -0.196 4.444 4.640 -0.001 0.000 0.194 7 D C 2.239 178.521 176.300 -0.030 0.000 0.994 7 D CA 1.457 55.489 54.000 0.053 0.000 0.830 7 D CB -0.312 40.529 40.800 0.068 0.000 0.959 7 D HN 0.407 nan 8.370 nan 0.000 0.452 8 R N 0.734 121.218 120.500 -0.027 0.000 2.091 8 R HA -0.126 4.214 4.340 -0.001 0.000 0.238 8 R C 2.062 178.308 176.300 -0.091 0.000 1.136 8 R CA 1.185 57.258 56.100 -0.045 0.000 0.959 8 R CB -0.379 29.907 30.300 -0.025 0.000 0.856 8 R HN 0.299 nan 8.270 nan 0.000 0.437 9 D N 0.151 120.463 120.400 -0.146 0.000 2.133 9 D HA -0.160 4.480 4.640 -0.001 0.000 0.195 9 D C 1.781 177.947 176.300 -0.224 0.000 0.997 9 D CA 1.733 55.604 54.000 -0.215 0.000 0.840 9 D CB -0.181 40.409 40.800 -0.349 0.000 0.947 9 D HN 0.334 nan 8.370 nan 0.000 0.452 10 G N 0.131 108.784 108.800 -0.246 0.000 2.443 10 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.219 10 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.219 10 G C 1.612 176.447 174.900 -0.107 0.000 1.131 10 G CA 0.984 45.979 45.100 -0.175 0.000 0.775 10 G HN 0.457 nan 8.290 nan 0.000 0.547 11 A N 0.122 122.889 122.820 -0.088 0.000 2.095 11 A HA 0.651 4.970 4.320 -0.001 0.000 0.212 11 A C 2.420 179.968 177.584 -0.061 0.000 1.162 11 A CA 1.501 53.501 52.037 -0.062 0.000 0.753 11 A CB -0.067 18.907 19.000 -0.044 0.000 0.840 11 A HN 0.548 nan 8.150 nan 0.000 0.468 12 A N -0.864 121.913 122.820 -0.072 0.000 2.085 12 A HA 0.522 4.842 4.320 -0.001 0.000 0.208 12 A C 0.603 178.146 177.584 -0.067 0.000 1.191 12 A CA 0.264 52.264 52.037 -0.062 0.000 0.799 12 A CB 0.064 19.029 19.000 -0.057 0.000 0.877 12 A HN 0.333 nan 8.150 nan 0.000 0.473 13 I N 0.476 120.995 120.570 -0.086 0.000 2.389 13 I HA 0.448 4.618 4.170 -0.001 0.000 0.288 13 I C 0.852 176.914 176.117 -0.092 0.000 0.999 13 I CA -0.785 60.462 61.300 -0.088 0.000 1.129 13 I CB 1.755 39.694 38.000 -0.102 0.000 1.288 13 I HN 0.196 nan 8.210 nan 0.000 0.444 14 G N 3.558 112.311 108.800 -0.078 0.000 2.614 14 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.239 14 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.239 14 G C 0.575 175.422 174.900 -0.088 0.000 1.240 14 G CA -0.258 44.797 45.100 -0.076 0.000 0.842 14 G HN 0.785 nan 8.290 nan 0.000 0.584 15 N N 0.029 118.678 118.700 -0.085 0.000 2.457 15 N HA -0.083 4.657 4.740 -0.001 0.000 0.180 15 N C 2.316 177.767 175.510 -0.099 0.000 1.050 15 N CA 0.003 52.996 53.050 -0.095 0.000 0.906 15 N CB -0.006 38.430 38.487 -0.084 0.000 0.968 15 N HN 0.367 nan 8.380 nan 0.000 0.445 16 L N 1.886 123.059 121.223 -0.084 0.000 2.103 16 L HA -0.228 4.111 4.340 -0.001 0.000 0.215 16 L C 2.104 178.915 176.870 -0.099 0.000 1.080 16 L CA 1.849 56.641 54.840 -0.081 0.000 0.764 16 L CB -0.230 41.789 42.059 -0.066 0.000 0.890 16 L HN 0.367 nan 8.230 nan 0.000 0.435 17 Q N -1.702 118.033 119.800 -0.109 0.000 2.219 17 Q HA 0.129 4.469 4.340 -0.001 0.000 0.209 17 Q C 0.061 175.959 176.000 -0.169 0.000 0.854 17 Q CA -0.153 55.573 55.803 -0.128 0.000 0.960 17 Q CB 0.138 28.815 28.738 -0.102 0.000 1.116 17 Q HN 0.287 nan 8.270 nan 0.000 0.500 18 K N 1.247 121.542 120.400 -0.175 0.000 2.234 18 K HA 0.317 4.637 4.320 -0.001 0.000 0.282 18 K C -1.035 175.379 176.600 -0.310 0.000 1.039 18 K CA -0.495 55.667 56.287 -0.208 0.000 0.928 18 K CB 1.260 33.662 32.500 -0.164 0.000 1.039 18 K HN 0.058 nan 8.250 nan 0.000 0.470 19 L N 4.469 125.448 121.223 -0.407 0.000 2.529 19 L HA 0.237 4.576 4.340 -0.001 0.000 0.246 19 L C -1.157 175.225 176.870 -0.812 0.000 1.394 19 L CA -0.291 54.146 54.840 -0.672 0.000 0.906 19 L CB 0.335 41.945 42.059 -0.748 0.000 1.170 19 L HN 0.418 nan 8.230 nan 0.000 0.501 20 R N 1.707 121.812 120.500 -0.658 0.000 2.346 20 R HA 0.392 4.731 4.340 -0.001 0.000 0.311 20 R C -0.201 175.674 176.300 -0.708 0.000 0.983 20 R CA -0.288 55.509 56.100 -0.506 0.000 0.880 20 R CB 0.899 31.194 30.300 -0.009 0.000 1.100 20 R HN 0.380 nan 8.270 nan 0.000 0.453 21 F N 1.533 121.105 119.950 -0.629 0.000 2.724 21 F HA 0.258 4.785 4.527 -0.001 0.000 0.306 21 F C 0.085 175.338 175.800 -0.912 0.000 1.100 21 F CA -0.224 57.409 58.000 -0.612 0.000 1.255 21 F CB 0.405 39.013 39.000 -0.652 0.000 1.072 21 F HN 0.411 nan 8.300 nan 0.000 0.589 22 F N -3.106 116.261 119.950 -0.972 0.000 2.799 22 F HA 0.430 4.957 4.527 -0.001 0.000 0.316 22 F C -3.003 171.904 175.800 -1.488 0.000 1.155 22 F CA -2.875 54.071 58.000 -1.757 0.000 0.916 22 F CB 0.174 38.219 39.000 -1.592 0.000 1.294 22 F HN -0.380 nan 8.300 nan 0.000 0.447 23 P HA 0.147 nan 4.420 nan 0.000 0.228 23 P C -0.378 176.514 177.300 -0.680 0.000 1.748 23 P CA 0.252 62.603 63.100 -1.248 0.000 0.909 23 P CB 0.107 31.340 31.700 -0.779 0.000 1.882 24 L N 1.048 122.034 121.223 -0.395 0.000 2.477 24 L HA 0.427 4.767 4.340 -0.001 0.000 0.272 24 L C -0.226 176.769 176.870 0.209 0.000 1.157 24 L CA -0.092 54.761 54.840 0.022 0.000 0.889 24 L CB -0.128 42.047 42.059 0.194 0.000 1.158 24 L HN 0.187 nan 8.230 nan 0.000 0.473 25 A N 7.160 130.108 122.820 0.213 0.000 2.385 25 A HA 0.716 5.035 4.320 -0.001 0.000 0.290 25 A C -0.850 176.805 177.584 0.119 0.000 1.094 25 A CA -0.457 51.706 52.037 0.210 0.000 0.729 25 A CB 0.476 19.629 19.000 0.254 0.000 1.194 25 A HN 0.670 nan 8.150 nan 0.000 0.442 26 I N 2.365 122.979 120.570 0.074 0.000 2.474 26 I HA 0.383 4.553 4.170 -0.001 0.000 0.294 26 I C 1.125 177.243 176.117 0.002 0.000 1.005 26 I CA -0.380 60.934 61.300 0.023 0.000 1.113 26 I CB 2.511 40.505 38.000 -0.010 0.000 1.289 26 I HN 0.741 nan 8.210 nan 0.000 0.436 27 S N 2.375 118.068 115.700 -0.012 0.000 2.604 27 S HA 0.485 4.955 4.470 -0.001 0.000 0.235 27 S C 0.377 174.957 174.600 -0.034 0.000 1.043 27 S CA -0.001 58.190 58.200 -0.015 0.000 0.997 27 S CB 0.871 64.069 63.200 -0.003 0.000 0.956 27 S HN 0.822 nan 8.310 nan 0.000 0.535 28 G N -0.939 107.826 108.800 -0.058 0.000 2.645 28 G HA2 0.645 4.605 3.960 -0.001 0.000 0.292 28 G HA3 0.645 4.605 3.960 -0.001 0.000 0.292 28 G C -1.036 173.778 174.900 -0.142 0.000 1.415 28 G CA -0.356 44.699 45.100 -0.075 0.000 0.785 28 G HN 0.859 nan 8.290 nan 0.000 0.483 29 G N -0.821 107.904 108.800 -0.125 0.000 2.755 29 G HA2 0.638 4.597 3.960 -0.001 0.000 0.297 29 G HA3 0.638 4.597 3.960 -0.001 0.000 0.297 29 G C -1.568 173.354 174.900 0.036 0.000 1.441 29 G CA -0.618 44.380 45.100 -0.172 0.000 0.964 29 G HN 0.611 nan 8.290 nan 0.000 0.540 30 R N 1.517 122.089 120.500 0.121 0.000 2.508 30 R HA 0.536 4.876 4.340 -0.001 0.000 0.283 30 R C 0.875 177.274 176.300 0.166 0.000 1.120 30 R CA 0.550 56.729 56.100 0.131 0.000 0.958 30 R CB 1.251 31.587 30.300 0.060 0.000 1.215 30 R HN 2.007 nan 8.270 nan 0.000 0.427 31 G N 2.787 111.679 108.800 0.154 0.000 2.629 31 G HA2 -0.436 3.524 3.960 -0.001 0.000 0.313 31 G HA3 -0.436 3.524 3.960 -0.001 0.000 0.313 31 G C 0.426 175.394 174.900 0.113 0.000 1.217 31 G CA 0.530 45.691 45.100 0.102 0.000 0.994 31 G HN 0.889 nan 8.290 nan 0.000 0.549 32 A N 0.321 123.193 122.820 0.087 0.000 2.460 32 A HA 0.630 4.950 4.320 -0.001 0.000 0.258 32 A C 1.052 178.731 177.584 0.158 0.000 1.300 32 A CA 0.637 52.722 52.037 0.079 0.000 0.913 32 A CB 0.076 19.084 19.000 0.014 0.000 1.031 32 A HN 0.537 nan 8.150 nan 0.000 0.512 33 R N -0.541 120.078 120.500 0.197 0.000 2.589 33 R HA 0.696 5.035 4.340 -0.001 0.000 0.293 33 R C -1.101 175.255 176.300 0.094 0.000 0.963 33 R CA -0.419 55.754 56.100 0.122 0.000 0.905 33 R CB 1.598 31.931 30.300 0.056 0.000 1.144 33 R HN 0.289 nan 8.270 nan 0.000 0.459 34 L N 3.564 124.792 121.223 0.008 0.000 2.334 34 L HA 0.572 4.912 4.340 -0.001 0.000 0.275 34 L C -0.323 176.512 176.870 -0.059 0.000 1.036 34 L CA -0.699 54.080 54.840 -0.103 0.000 0.807 34 L CB 1.456 43.464 42.059 -0.085 0.000 1.231 34 L HN 0.457 nan 8.230 nan 0.000 0.438 35 I N 1.556 122.083 120.570 -0.072 0.000 2.411 35 I HA 0.262 4.431 4.170 -0.001 0.000 0.284 35 I C 0.030 176.133 176.117 -0.023 0.000 1.012 35 I CA -0.540 60.736 61.300 -0.040 0.000 1.119 35 I CB 1.493 39.471 38.000 -0.036 0.000 1.261 35 I HN 0.615 nan 8.210 nan 0.000 0.448 36 E N 4.556 124.753 120.200 -0.005 0.000 2.409 36 E HA -0.027 4.323 4.350 -0.001 0.000 0.257 36 E C 0.973 177.583 176.600 0.017 0.000 1.150 36 E CA -0.065 56.348 56.400 0.021 0.000 0.942 36 E CB 1.129 30.848 29.700 0.032 0.000 0.979 36 E HN 0.641 nan 8.360 nan 0.000 0.447 37 E N 2.003 122.224 120.200 0.034 0.000 2.164 37 E HA -0.344 4.006 4.350 -0.001 0.000 0.206 37 E C 1.259 177.870 176.600 0.018 0.000 1.032 37 E CA 2.405 58.822 56.400 0.029 0.000 0.832 37 E CB -0.033 29.695 29.700 0.047 0.000 0.742 37 E HN 0.497 nan 8.360 nan 0.000 0.460 38 N N -0.970 117.740 118.700 0.016 0.000 2.409 38 N HA 0.008 4.748 4.740 -0.001 0.000 0.179 38 N C 1.393 176.901 175.510 -0.003 0.000 1.032 38 N CA 1.315 54.370 53.050 0.007 0.000 0.898 38 N CB 0.105 38.595 38.487 0.005 0.000 0.971 38 N HN 0.347 nan 8.380 nan 0.000 0.441 39 G N -0.764 108.032 108.800 -0.007 0.000 2.205 39 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.180 39 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.180 39 G C -0.114 174.773 174.900 -0.022 0.000 1.004 39 G CA -0.193 44.899 45.100 -0.013 0.000 0.670 39 G HN 0.507 nan 8.290 nan 0.000 0.496 40 R N 1.433 121.916 120.500 -0.029 0.000 2.522 40 R HA 0.314 4.654 4.340 -0.001 0.000 0.284 40 R C -0.336 175.936 176.300 -0.047 0.000 1.032 40 R CA 0.312 56.384 56.100 -0.047 0.000 1.049 40 R CB 0.186 30.446 30.300 -0.068 0.000 0.956 40 R HN 0.432 nan 8.270 nan 0.000 0.422 41 E N 4.369 124.540 120.200 -0.050 0.000 2.197 41 E HA 0.235 4.585 4.350 -0.001 0.000 0.281 41 E C -0.978 175.586 176.600 -0.060 0.000 0.995 41 E CA -0.694 55.680 56.400 -0.043 0.000 0.808 41 E CB 1.426 31.109 29.700 -0.028 0.000 1.093 41 E HN 0.306 nan 8.360 nan 0.000 0.394 42 L N 3.054 124.247 121.223 -0.051 0.000 2.362 42 L HA 0.454 4.793 4.340 -0.001 0.000 0.271 42 L C -0.311 176.541 176.870 -0.030 0.000 1.002 42 L CA -0.500 54.302 54.840 -0.065 0.000 0.818 42 L CB 1.336 43.351 42.059 -0.072 0.000 1.298 42 L HN 0.467 nan 8.230 nan 0.000 0.420 43 I N 1.549 122.096 120.570 -0.039 0.000 2.371 43 I HA 0.168 4.337 4.170 -0.001 0.000 0.290 43 I C -0.258 175.846 176.117 -0.022 0.000 1.028 43 I CA -0.107 61.185 61.300 -0.015 0.000 1.345 43 I CB 0.882 38.868 38.000 -0.022 0.000 1.407 43 I HN 0.534 nan 8.210 nan 0.000 0.501 44 D N 6.858 127.268 120.400 0.017 0.000 2.428 44 D HA 0.247 4.887 4.640 -0.001 0.000 0.221 44 D C 0.583 176.864 176.300 -0.032 0.000 1.123 44 D CA -0.088 53.912 54.000 -0.001 0.000 0.869 44 D CB 0.961 41.838 40.800 0.128 0.000 1.032 44 D HN 0.439 nan 8.370 nan 0.000 0.506 45 L N 2.250 123.427 121.223 -0.078 0.000 2.558 45 L HA 0.037 4.377 4.340 -0.001 0.000 0.225 45 L C 1.898 178.716 176.870 -0.087 0.000 1.128 45 L CA 0.129 54.957 54.840 -0.020 0.000 0.868 45 L CB 0.068 42.191 42.059 0.106 0.000 1.006 45 L HN 0.298 nan 8.230 nan 0.000 0.454 46 S N -0.249 115.319 115.700 -0.221 0.000 2.470 46 S HA 0.057 4.527 4.470 -0.001 0.000 0.222 46 S C 1.515 176.053 174.600 -0.102 0.000 1.024 46 S CA 0.670 58.710 58.200 -0.268 0.000 0.931 46 S CB -0.024 62.822 63.200 -0.590 0.000 0.791 46 S HN 0.551 nan 8.310 nan 0.000 0.513 47 G N 1.338 110.111 108.800 -0.045 0.000 2.341 47 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.292 47 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.292 47 G C 0.598 175.542 174.900 0.073 0.000 1.021 47 G CA 0.410 45.510 45.100 -0.001 0.000 0.905 47 G HN 1.663 nan 8.290 nan 0.000 0.508 48 A N -1.805 121.078 122.820 0.105 0.000 2.739 48 A HA -0.043 4.277 4.320 -0.001 0.000 0.296 48 A C 1.204 178.953 177.584 0.274 0.000 1.488 48 A CA 1.576 53.716 52.037 0.172 0.000 0.746 48 A CB -2.152 17.003 19.000 0.258 0.000 1.047 48 A HN 2.213 nan 8.150 nan 0.000 0.477 49 W N -3.357 118.051 121.300 0.179 0.000 3.456 49 W HA -0.074 4.585 4.660 -0.001 0.000 0.314 49 W C 1.668 178.234 176.519 0.078 0.000 1.192 49 W CA 1.213 58.626 57.345 0.113 0.000 0.654 49 W CB -1.694 27.798 29.460 0.053 0.000 2.251 49 W HN 2.472 nan 8.180 nan 0.000 1.360 50 G N -2.025 106.896 108.800 0.201 0.000 2.176 50 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.232 50 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.232 50 G C 1.083 176.053 174.900 0.116 0.000 0.986 50 G CA 0.637 45.819 45.100 0.136 0.000 0.643 50 G HN 1.247 nan 8.290 nan 0.000 0.522 51 A N 0.257 123.166 122.820 0.148 0.000 1.969 51 A HA 0.549 4.869 4.320 -0.001 0.000 0.218 51 A C 2.082 179.704 177.584 0.063 0.000 1.169 51 A CA 2.044 54.155 52.037 0.123 0.000 0.635 51 A CB -0.354 18.742 19.000 0.161 0.000 0.810 51 A HN 1.944 nan 8.150 nan 0.000 0.445 52 A N 0.922 123.754 122.820 0.020 0.000 3.077 52 A HA 0.429 4.749 4.320 -0.001 0.000 0.255 52 A C 1.600 179.099 177.584 -0.142 0.000 1.728 52 A CA 0.510 52.478 52.037 -0.116 0.000 1.383 52 A CB -0.951 17.840 19.000 -0.347 0.000 1.097 52 A HN 0.728 nan 8.150 nan 0.000 0.634 53 S N 0.443 116.099 115.700 -0.074 0.000 2.370 53 S HA -0.146 4.323 4.470 -0.001 0.000 0.226 53 S C 1.065 175.595 174.600 -0.117 0.000 1.033 53 S CA 1.235 59.393 58.200 -0.071 0.000 1.011 53 S CB -0.260 62.914 63.200 -0.044 0.000 0.852 53 S HN 0.400 nan 8.310 nan 0.000 0.457 54 L N 1.709 122.839 121.223 -0.156 0.000 2.700 54 L HA 0.462 4.802 4.340 -0.001 0.000 0.234 54 L C 1.397 178.186 176.870 -0.135 0.000 1.156 54 L CA 0.601 55.317 54.840 -0.207 0.000 0.946 54 L CB -0.593 41.237 42.059 -0.382 0.000 1.216 54 L HN 0.661 nan 8.230 nan 0.000 0.493 55 G N -0.742 107.915 108.800 -0.239 0.000 2.553 55 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.242 55 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.242 55 G C -0.526 174.109 174.900 -0.441 0.000 1.277 55 G CA -0.190 44.659 45.100 -0.418 0.000 0.910 55 G HN 0.108 nan 8.290 nan 0.000 0.576 56 Y N 0.396 120.738 120.300 0.070 0.000 2.364 56 Y HA 0.481 5.031 4.550 -0.000 0.000 0.340 56 Y C 1.195 177.133 175.900 0.064 0.000 0.975 56 Y CA 0.261 58.397 58.100 0.060 0.000 1.089 56 Y CB 1.909 40.394 38.460 0.041 0.000 1.192 56 Y HN 2.006 nan 8.280 nan 0.000 0.454 57 G N 1.403 110.335 108.800 0.220 0.000 2.225 57 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.267 57 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.267 57 G C -0.067 174.895 174.900 0.103 0.000 1.024 57 G CA 0.074 45.254 45.100 0.133 0.000 0.784 57 G HN 0.821 nan 8.290 nan 0.000 0.507 58 H N 0.768 119.863 119.070 0.041 0.000 3.001 58 H HA 0.098 4.654 4.556 -0.000 0.000 0.334 58 H C -0.847 174.492 175.328 0.018 0.000 1.034 58 H CA -0.210 55.849 56.048 0.018 0.000 1.420 58 H CB 1.128 30.890 29.762 -0.000 0.000 1.405 58 H HN 0.109 nan 8.280 nan 0.000 0.593 59 P HA -0.094 nan 4.420 nan 0.000 0.218 59 P C 0.966 178.306 177.300 0.067 0.000 1.149 59 P CA 1.727 64.783 63.100 -0.072 0.000 0.817 59 P CB 0.153 31.761 31.700 -0.153 0.000 0.785 60 A N -0.742 122.225 122.820 0.244 0.000 1.970 60 A HA -0.095 4.224 4.320 -0.001 0.000 0.216 60 A C 2.104 179.772 177.584 0.140 0.000 1.170 60 A CA 0.990 53.148 52.037 0.203 0.000 0.645 60 A CB -1.218 17.925 19.000 0.239 0.000 0.816 60 A HN 0.012 nan 8.150 nan 0.000 0.447 61 I N -0.055 120.618 120.570 0.171 0.000 2.163 61 I HA -0.169 4.000 4.170 -0.001 0.000 0.240 61 I C 2.540 178.703 176.117 0.076 0.000 1.081 61 I CA 1.167 62.524 61.300 0.095 0.000 1.353 61 I CB -1.312 36.746 38.000 0.096 0.000 1.054 61 I HN 0.131 nan 8.210 nan 0.000 0.407 62 V N 1.608 121.572 119.914 0.082 0.000 2.252 62 V HA -0.335 3.785 4.120 -0.001 0.000 0.249 62 V C 2.861 178.979 176.094 0.039 0.000 1.056 62 V CA 2.234 64.566 62.300 0.054 0.000 1.022 62 V CB -1.259 30.589 31.823 0.042 0.000 0.641 62 V HN 0.492 nan 8.190 nan 0.000 0.445 63 A N -0.225 122.619 122.820 0.040 0.000 1.877 63 A HA -0.140 4.180 4.320 -0.001 0.000 0.216 63 A C 2.445 180.045 177.584 0.027 0.000 1.186 63 A CA 2.375 54.429 52.037 0.029 0.000 0.620 63 A CB -0.969 18.049 19.000 0.029 0.000 0.822 63 A HN 0.617 nan 8.150 nan 0.000 0.443 64 A N -0.719 122.120 122.820 0.032 0.000 1.865 64 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 64 A C 2.247 179.841 177.584 0.016 0.000 1.191 64 A CA 2.053 54.104 52.037 0.022 0.000 0.623 64 A CB -1.028 17.987 19.000 0.024 0.000 0.826 64 A HN 0.456 nan 8.150 nan 0.000 0.444 65 V N -0.341 119.585 119.914 0.021 0.000 2.548 65 V HA -0.151 3.969 4.120 -0.001 0.000 0.249 65 V C 2.736 178.839 176.094 0.014 0.000 1.055 65 V CA 2.083 64.393 62.300 0.017 0.000 1.065 65 V CB -0.486 31.352 31.823 0.025 0.000 0.681 65 V HN 0.556 nan 8.190 nan 0.000 0.462 66 S N 0.436 116.147 115.700 0.017 0.000 2.368 66 S HA -0.117 4.353 4.470 -0.001 0.000 0.224 66 S C 2.206 176.812 174.600 0.009 0.000 1.029 66 S CA 1.374 59.582 58.200 0.013 0.000 0.988 66 S CB -0.372 62.837 63.200 0.014 0.000 0.838 66 S HN 0.640 nan 8.310 nan 0.000 0.462 67 A N 1.355 124.181 122.820 0.010 0.000 1.969 67 A HA 0.234 4.553 4.320 -0.001 0.000 0.218 67 A C 2.293 179.879 177.584 0.004 0.000 1.169 67 A CA 1.485 53.526 52.037 0.007 0.000 0.635 67 A CB -0.875 18.130 19.000 0.008 0.000 0.810 67 A HN 0.490 nan 8.150 nan 0.000 0.445 68 A N -0.091 122.730 122.820 0.002 0.000 1.898 68 A HA 0.223 4.543 4.320 -0.001 0.000 0.216 68 A C 2.465 180.048 177.584 -0.002 0.000 1.181 68 A CA 1.843 53.879 52.037 -0.002 0.000 0.620 68 A CB -0.898 18.098 19.000 -0.007 0.000 0.819 68 A HN 0.971 nan 8.150 nan 0.000 0.442 69 A N -0.233 122.588 122.820 0.001 0.000 1.930 69 A HA 0.235 4.554 4.320 -0.001 0.000 0.217 69 A C 2.447 180.031 177.584 0.001 0.000 1.175 69 A CA 1.842 53.880 52.037 0.001 0.000 0.627 69 A CB -0.838 18.165 19.000 0.004 0.000 0.815 69 A HN 0.957 nan 8.150 nan 0.000 0.443 70 A N -0.340 122.482 122.820 0.002 0.000 1.898 70 A HA -0.041 4.279 4.320 -0.001 0.000 0.216 70 A C 1.179 178.764 177.584 0.001 0.000 1.181 70 A CA 1.574 53.612 52.037 0.002 0.000 0.620 70 A CB -0.317 18.685 19.000 0.003 0.000 0.819 70 A HN 0.587 nan 8.150 nan 0.000 0.442 71 N N -0.025 118.675 118.700 0.001 0.000 2.762 71 N HA 0.328 5.068 4.740 -0.001 0.000 0.252 71 N C -3.208 172.301 175.510 -0.002 0.000 1.269 71 N CA -1.593 51.458 53.050 0.000 0.000 0.799 71 N CB 1.317 39.805 38.487 0.001 0.000 1.173 71 N HN 0.035 nan 8.380 nan 0.000 0.516 72 P HA 0.237 nan 4.420 nan 0.000 0.286 72 P C -0.545 176.751 177.300 -0.006 0.000 1.269 72 P CA -0.511 62.585 63.100 -0.006 0.000 0.787 72 P CB 1.459 33.156 31.700 -0.006 0.000 0.920 73 A N 3.316 126.130 122.820 -0.009 0.000 3.048 73 A HA 0.500 4.819 4.320 -0.001 0.000 0.264 73 A C 1.221 178.800 177.584 -0.009 0.000 1.796 73 A CA 0.540 52.572 52.037 -0.008 0.000 1.445 73 A CB -1.814 17.180 19.000 -0.010 0.000 1.074 73 A HN 0.898 nan 8.150 nan 0.000 0.621 74 G N 0.011 108.807 108.800 -0.006 0.000 2.562 74 G HA2 0.175 4.134 3.960 -0.001 0.000 0.250 74 G HA3 0.175 4.134 3.960 -0.001 0.000 0.250 74 G C 0.631 175.527 174.900 -0.007 0.000 1.269 74 G CA 0.069 45.167 45.100 -0.005 0.000 0.919 74 G HN 1.955 nan 8.290 nan 0.000 0.574 75 A N -1.600 121.216 122.820 -0.006 0.000 2.674 75 A HA 0.728 5.048 4.320 -0.001 0.000 0.274 75 A C 0.513 178.095 177.584 -0.004 0.000 1.065 75 A CA 1.827 53.861 52.037 -0.005 0.000 0.978 75 A CB 0.596 19.596 19.000 -0.000 0.000 1.242 75 A HN 2.178 nan 8.150 nan 0.000 0.583 76 T N -1.445 113.105 114.554 -0.008 0.000 2.885 76 T HA 0.449 4.799 4.350 -0.001 0.000 0.322 76 T C -0.666 174.031 174.700 -0.004 0.000 1.387 76 T CA -0.112 61.985 62.100 -0.004 0.000 1.041 76 T CB 1.200 70.069 68.868 0.002 0.000 1.287 76 T HN 0.347 nan 8.240 nan 0.000 0.491 77 I N 3.988 124.559 120.570 0.000 0.000 3.956 77 I HA 0.397 4.567 4.170 -0.001 0.000 0.333 77 I C 1.411 177.545 176.117 0.028 0.000 1.302 77 I CA 0.231 61.542 61.300 0.018 0.000 1.122 77 I CB -0.199 37.824 38.000 0.039 0.000 1.013 77 I HN 0.678 nan 8.210 nan 0.000 0.405 78 L N -0.084 121.153 121.223 0.023 0.000 1.993 78 L HA -0.069 4.271 4.340 -0.001 0.000 0.206 78 L C 2.040 178.930 176.870 0.033 0.000 1.074 78 L CA 1.702 56.562 54.840 0.033 0.000 0.746 78 L CB -0.938 41.137 42.059 0.026 0.000 0.896 78 L HN 0.417 nan 8.230 nan 0.000 0.435 79 S N -1.531 114.184 115.700 0.025 0.000 2.557 79 S HA 0.562 5.032 4.470 -0.001 0.000 0.223 79 S C 0.294 174.906 174.600 0.021 0.000 0.969 79 S CA -0.104 58.110 58.200 0.023 0.000 0.927 79 S CB 0.422 63.633 63.200 0.019 0.000 0.806 79 S HN 0.295 nan 8.310 nan 0.000 0.489 80 A N 0.668 123.500 122.820 0.021 0.000 2.574 80 A HA 0.740 5.060 4.320 -0.001 0.000 0.297 80 A C -0.465 177.132 177.584 0.022 0.000 1.062 80 A CA -0.554 51.494 52.037 0.019 0.000 0.686 80 A CB 1.255 20.262 19.000 0.013 0.000 1.285 80 A HN 0.214 nan 8.150 nan 0.000 0.403 81 S N 0.383 116.097 115.700 0.024 0.000 2.545 81 S HA 0.543 5.013 4.470 -0.001 0.000 0.275 81 S C -0.068 174.543 174.600 0.019 0.000 1.299 81 S CA -0.170 58.047 58.200 0.028 0.000 1.048 81 S CB -0.109 63.109 63.200 0.030 0.000 0.938 81 S HN 1.200 nan 8.310 nan 0.000 0.496 82 N N 2.408 121.118 118.700 0.017 0.000 2.229 82 N HA 0.657 5.396 4.740 -0.001 0.000 0.298 82 N C 0.363 175.877 175.510 0.007 0.000 1.114 82 N CA -0.441 52.612 53.050 0.005 0.000 0.776 82 N CB 1.341 39.822 38.487 -0.010 0.000 1.501 82 N HN 0.397 nan 8.380 nan 0.000 0.474 83 A N 1.724 124.547 122.820 0.005 0.000 1.855 83 A HA 0.099 4.419 4.320 -0.001 0.000 0.215 83 A C -0.561 177.025 177.584 0.004 0.000 1.191 83 A CA 1.421 53.464 52.037 0.011 0.000 0.613 83 A CB -1.700 17.306 19.000 0.010 0.000 0.829 83 A HN 0.752 nan 8.150 nan 0.000 0.442 84 P HA -0.229 nan 4.420 nan 0.000 0.216 84 P C 1.724 178.987 177.300 -0.061 0.000 1.157 84 P CA 2.323 65.401 63.100 -0.036 0.000 0.880 84 P CB -0.137 31.531 31.700 -0.053 0.000 0.791 85 A N -0.974 121.791 122.820 -0.092 0.000 1.898 85 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 85 A C 2.349 179.995 177.584 0.104 0.000 1.181 85 A CA 1.762 53.718 52.037 -0.136 0.000 0.620 85 A CB -1.606 17.297 19.000 -0.162 0.000 0.819 85 A HN 0.038 nan 8.150 nan 0.000 0.442 86 V N -0.069 119.901 119.914 0.094 0.000 2.343 86 V HA -0.222 3.898 4.120 -0.001 0.000 0.247 86 V C 2.737 178.897 176.094 0.109 0.000 1.051 86 V CA 2.454 64.825 62.300 0.118 0.000 1.036 86 V CB -1.311 30.557 31.823 0.075 0.000 0.654 86 V HN 0.610 nan 8.190 nan 0.000 0.451 87 T N 0.644 115.243 114.554 0.075 0.000 2.746 87 T HA -0.185 4.165 4.350 -0.001 0.000 0.267 87 T C 1.886 176.641 174.700 0.092 0.000 1.039 87 T CA 1.793 63.933 62.100 0.067 0.000 1.142 87 T CB -0.338 68.555 68.868 0.041 0.000 0.866 87 T HN 0.318 nan 8.240 nan 0.000 0.444 88 L N 1.434 122.721 121.223 0.107 0.000 2.093 88 L HA 0.188 4.528 4.340 -0.001 0.000 0.208 88 L C 2.556 179.588 176.870 0.270 0.000 1.085 88 L CA 1.652 56.586 54.840 0.157 0.000 0.755 88 L CB -1.039 41.076 42.059 0.092 0.000 0.904 88 L HN 0.204 nan 8.230 nan 0.000 0.435 89 A N -0.566 122.458 122.820 0.340 0.000 1.902 89 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 89 A C 2.143 179.798 177.584 0.119 0.000 1.181 89 A CA 1.827 54.003 52.037 0.231 0.000 0.623 89 A CB -0.573 18.539 19.000 0.186 0.000 0.818 89 A HN 0.620 nan 8.150 nan 0.000 0.443 90 E N -0.988 119.280 120.200 0.114 0.000 2.072 90 E HA -0.162 4.188 4.350 -0.001 0.000 0.190 90 E C 2.242 178.897 176.600 0.092 0.000 0.982 90 E CA 1.127 57.580 56.400 0.089 0.000 0.803 90 E CB -0.125 29.621 29.700 0.076 0.000 0.755 90 E HN 0.510 nan 8.360 nan 0.000 0.453 91 R N 1.125 121.684 120.500 0.097 0.000 2.096 91 R HA -0.099 4.241 4.340 -0.001 0.000 0.235 91 R C 2.033 178.399 176.300 0.109 0.000 1.127 91 R CA 1.096 57.252 56.100 0.092 0.000 0.968 91 R CB -0.312 30.037 30.300 0.082 0.000 0.861 91 R HN 0.136 nan 8.270 nan 0.000 0.440 92 L N -0.226 121.071 121.223 0.124 0.000 2.093 92 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 92 L C 2.284 179.233 176.870 0.132 0.000 1.085 92 L CA 0.994 55.912 54.840 0.131 0.000 0.755 92 L CB -0.406 41.720 42.059 0.112 0.000 0.904 92 L HN 0.215 nan 8.230 nan 0.000 0.435 93 L N -0.373 120.913 121.223 0.105 0.000 2.017 93 L HA -0.235 4.104 4.340 -0.001 0.000 0.208 93 L C 2.921 179.882 176.870 0.151 0.000 1.073 93 L CA 1.280 56.192 54.840 0.120 0.000 0.745 93 L CB -0.773 41.345 42.059 0.098 0.000 0.894 93 L HN 0.277 nan 8.230 nan 0.000 0.432 94 A N 0.151 123.044 122.820 0.122 0.000 1.917 94 A HA -0.265 4.055 4.320 -0.001 0.000 0.219 94 A C 2.387 180.050 177.584 0.132 0.000 1.182 94 A CA 2.290 54.392 52.037 0.108 0.000 0.633 94 A CB -0.739 18.312 19.000 0.084 0.000 0.819 94 A HN 0.559 nan 8.150 nan 0.000 0.448 95 S N -2.560 113.248 115.700 0.180 0.000 2.603 95 S HA 0.209 4.678 4.470 -0.001 0.000 0.220 95 S C 0.130 174.954 174.600 0.373 0.000 0.967 95 S CA -0.166 58.175 58.200 0.235 0.000 0.920 95 S CB -0.354 62.985 63.200 0.232 0.000 0.773 95 S HN 0.329 nan 8.310 nan 0.000 0.529 96 F N 3.655 123.662 119.950 0.096 0.000 2.402 96 F HA 0.656 5.177 4.527 -0.010 0.000 0.355 96 F C -2.842 172.928 175.800 -0.051 0.000 1.123 96 F CA -2.275 55.724 58.000 -0.001 0.000 1.021 96 F CB 1.973 40.901 39.000 -0.121 0.000 1.160 96 F HN -0.005 nan 8.300 nan 0.000 0.451 97 P HA 0.668 nan 4.420 nan 0.000 0.275 97 P C -0.704 176.226 177.300 -0.617 0.000 1.502 97 P CA -0.245 62.593 63.100 -0.436 0.000 1.147 97 P CB 1.658 33.239 31.700 -0.199 0.000 1.161 98 G N 2.609 111.071 108.800 -0.563 0.000 2.344 98 G HA2 0.488 4.448 3.960 -0.001 0.000 0.282 98 G HA3 0.488 4.448 3.960 -0.001 0.000 0.282 98 G C -2.075 172.818 174.900 -0.012 0.000 1.281 98 G CA -0.750 44.204 45.100 -0.243 0.000 0.877 98 G HN 0.488 nan 8.290 nan 0.000 0.494 99 E N -1.322 118.957 120.200 0.132 0.000 2.356 99 E HA 0.699 5.048 4.350 -0.001 0.000 0.275 99 E C -0.080 176.602 176.600 0.137 0.000 0.904 99 E CA -0.563 55.944 56.400 0.178 0.000 0.757 99 E CB 1.739 31.479 29.700 0.067 0.000 1.232 99 E HN 2.239 nan 8.360 nan 0.000 0.442 100 G N 1.363 110.229 108.800 0.110 0.000 2.328 100 G HA2 0.287 4.246 3.960 -0.001 0.000 0.244 100 G HA3 0.287 4.246 3.960 -0.001 0.000 0.244 100 G C 0.160 175.144 174.900 0.140 0.000 1.317 100 G CA 0.204 45.479 45.100 0.292 0.000 1.261 100 G HN 1.709 nan 8.290 nan 0.000 0.648 101 T N -1.266 113.332 114.554 0.074 0.000 3.720 101 T HA -0.272 4.078 4.350 -0.001 0.000 0.381 101 T C 0.197 174.841 174.700 -0.092 0.000 0.763 101 T CA 2.407 64.506 62.100 -0.002 0.000 1.957 101 T CB -1.998 66.837 68.868 -0.054 0.000 1.767 101 T HN 1.649 nan 8.240 nan 0.000 0.743 102 H N 0.348 119.446 119.070 0.046 0.000 2.768 102 H HA 0.820 5.378 4.556 0.004 0.000 0.371 102 H C -0.004 175.330 175.328 0.009 0.000 1.151 102 H CA -0.891 55.180 56.048 0.040 0.000 1.165 102 H CB 1.670 31.495 29.762 0.105 0.000 1.722 102 H HN 0.347 nan 8.280 nan 0.000 0.543 103 K N 1.612 122.068 120.400 0.093 0.000 2.444 103 K HA 0.455 4.774 4.320 -0.001 0.000 0.252 103 K C -1.046 175.539 176.600 -0.024 0.000 0.993 103 K CA -1.033 55.271 56.287 0.029 0.000 0.847 103 K CB 2.419 34.926 32.500 0.013 0.000 1.340 103 K HN 0.273 nan 8.250 nan 0.000 0.446 104 I N 0.941 121.454 120.570 -0.095 0.000 2.437 104 I HA 0.289 4.458 4.170 -0.001 0.000 0.298 104 I C -0.626 175.370 176.117 -0.202 0.000 0.984 104 I CA -0.612 60.538 61.300 -0.249 0.000 1.214 104 I CB 0.992 38.678 38.000 -0.524 0.000 1.365 104 I HN 0.678 nan 8.210 nan 0.000 0.469 105 W N 6.926 127.995 121.300 -0.385 0.000 2.587 105 W HA 0.585 5.240 4.660 -0.007 0.000 0.324 105 W C -1.677 174.615 176.519 -0.379 0.000 1.040 105 W CA -0.597 56.579 57.345 -0.282 0.000 1.222 105 W CB 1.280 30.663 29.460 -0.128 0.000 1.381 105 W HN 0.225 nan 8.180 nan 0.000 0.483 106 F N 4.663 124.177 119.950 -0.726 0.000 2.443 106 F HA 0.737 5.266 4.527 0.004 0.000 0.335 106 F C 0.966 175.746 175.800 -1.700 0.000 1.104 106 F CA -0.369 57.160 58.000 -0.784 0.000 1.013 106 F CB 1.770 40.486 39.000 -0.474 0.000 1.136 106 F HN 0.475 nan 8.300 nan 0.000 0.470 107 G N 0.581 108.843 108.800 -0.897 0.000 3.176 107 G HA2 0.260 4.220 3.960 -0.001 0.000 0.272 107 G HA3 0.260 4.220 3.960 -0.001 0.000 0.272 107 G C -0.135 174.543 174.900 -0.370 0.000 1.349 107 G CA -0.370 44.055 45.100 -1.126 0.000 0.953 107 G HN 0.623 nan 8.290 nan 0.000 0.559 108 H N -0.889 118.251 119.070 0.117 0.000 2.516 108 H HA 0.240 4.797 4.556 0.001 0.000 0.284 108 H C 1.136 176.554 175.328 0.150 0.000 0.999 108 H CA 1.144 57.292 56.048 0.165 0.000 1.303 108 H CB 0.609 30.491 29.762 0.201 0.000 1.452 108 H HN 0.482 nan 8.280 nan 0.000 0.530 109 S N -1.646 114.232 115.700 0.297 0.000 2.638 109 S HA 0.448 4.918 4.470 -0.001 0.000 0.274 109 S C 1.257 176.001 174.600 0.239 0.000 1.157 109 S CA -0.355 57.989 58.200 0.239 0.000 0.826 109 S CB 1.583 64.911 63.200 0.214 0.000 1.139 109 S HN 0.127 nan 8.310 nan 0.000 0.474 110 G N 0.857 109.784 108.800 0.210 0.000 2.443 110 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.219 110 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.219 110 G C 1.191 176.207 174.900 0.193 0.000 1.131 110 G CA 0.986 46.215 45.100 0.215 0.000 0.775 110 G HN 0.652 nan 8.290 nan 0.000 0.547 111 S N 1.197 116.992 115.700 0.159 0.000 2.345 111 S HA -0.116 4.354 4.470 -0.001 0.000 0.220 111 S C 2.179 176.848 174.600 0.116 0.000 1.031 111 S CA 1.549 59.802 58.200 0.088 0.000 0.996 111 S CB -0.262 62.972 63.200 0.057 0.000 0.882 111 S HN 0.727 nan 8.310 nan 0.000 0.445 112 D N 1.762 122.281 120.400 0.199 0.000 2.269 112 D HA 0.058 4.697 4.640 -0.001 0.000 0.208 112 D C 1.667 178.092 176.300 0.209 0.000 0.963 112 D CA 1.070 55.227 54.000 0.262 0.000 0.864 112 D CB -0.400 40.650 40.800 0.415 0.000 0.936 112 D HN 0.357 nan 8.370 nan 0.000 0.505 113 A N 0.730 123.689 122.820 0.232 0.000 1.898 113 A HA -0.110 4.209 4.320 -0.001 0.000 0.214 113 A C 2.147 179.744 177.584 0.020 0.000 1.183 113 A CA 0.954 53.053 52.037 0.103 0.000 0.622 113 A CB -0.514 18.670 19.000 0.306 0.000 0.824 113 A HN 0.153 nan 8.150 nan 0.000 0.444 114 N N -0.240 118.556 118.700 0.159 0.000 2.166 114 N HA -0.178 4.562 4.740 -0.001 0.000 0.186 114 N C 1.778 177.469 175.510 0.301 0.000 1.019 114 N CA 1.505 54.725 53.050 0.283 0.000 0.856 114 N CB -0.192 38.457 38.487 0.269 0.000 0.993 114 N HN 0.768 nan 8.380 nan 0.000 0.426 115 E N 0.985 121.284 120.200 0.165 0.000 2.047 115 E HA -0.089 4.261 4.350 -0.001 0.000 0.191 115 E C 1.917 178.564 176.600 0.078 0.000 0.987 115 E CA 0.890 57.398 56.400 0.180 0.000 0.799 115 E CB 0.019 29.773 29.700 0.090 0.000 0.752 115 E HN 0.261 nan 8.360 nan 0.000 0.449 116 A N 1.489 124.202 122.820 -0.179 0.000 1.883 116 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 116 A C 2.449 179.855 177.584 -0.297 0.000 1.186 116 A CA 2.050 53.810 52.037 -0.461 0.000 0.624 116 A CB -0.966 17.136 19.000 -1.497 0.000 0.822 116 A HN 0.433 nan 8.150 nan 0.000 0.444 117 A N -1.334 121.371 122.820 -0.192 0.000 1.892 117 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 117 A C 2.183 179.812 177.584 0.074 0.000 1.188 117 A CA 1.950 53.959 52.037 -0.047 0.000 0.631 117 A CB -0.959 18.084 19.000 0.072 0.000 0.822 117 A HN 0.766 nan 8.150 nan 0.000 0.447 118 Y N 0.576 120.917 120.300 0.069 0.000 2.114 118 Y HA -0.209 4.341 4.550 0.000 0.000 0.284 118 Y C 2.544 178.443 175.900 -0.001 0.000 1.143 118 Y CA 2.115 60.214 58.100 -0.000 0.000 1.135 118 Y CB -0.493 37.873 38.460 -0.156 0.000 0.980 118 Y HN 0.271 nan 8.280 nan 0.000 0.499 119 R N -0.168 120.290 120.500 -0.071 0.000 2.096 119 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 119 R C 2.495 178.795 176.300 0.000 0.000 1.127 119 R CA 1.168 57.234 56.100 -0.057 0.000 0.968 119 R CB -0.677 29.701 30.300 0.131 0.000 0.861 119 R HN 0.446 nan 8.270 nan 0.000 0.440 120 A N 1.179 123.989 122.820 -0.016 0.000 1.902 120 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 120 A C 2.131 179.612 177.584 -0.172 0.000 1.181 120 A CA 1.219 53.191 52.037 -0.109 0.000 0.623 120 A CB -0.426 18.503 19.000 -0.118 0.000 0.818 120 A HN 0.178 nan 8.150 nan 0.000 0.443 121 I N -0.642 119.825 120.570 -0.172 0.000 2.163 121 I HA -0.201 3.969 4.170 -0.001 0.000 0.240 121 I C 2.362 178.356 176.117 -0.206 0.000 1.081 121 I CA 1.142 62.339 61.300 -0.173 0.000 1.353 121 I CB -0.341 37.577 38.000 -0.137 0.000 1.054 121 I HN 0.147 nan 8.210 nan 0.000 0.407 122 V N 0.799 120.531 119.914 -0.304 0.000 2.332 122 V HA -0.292 3.828 4.120 -0.001 0.000 0.248 122 V C 2.564 178.542 176.094 -0.193 0.000 1.055 122 V CA 1.678 63.810 62.300 -0.280 0.000 1.038 122 V CB -0.707 30.866 31.823 -0.417 0.000 0.651 122 V HN 0.359 nan 8.190 nan 0.000 0.450 123 K N 0.119 120.394 120.400 -0.207 0.000 2.057 123 K HA -0.083 4.237 4.320 -0.001 0.000 0.206 123 K C 2.185 178.654 176.600 -0.219 0.000 1.050 123 K CA 1.641 57.783 56.287 -0.242 0.000 0.935 123 K CB -0.379 31.840 32.500 -0.468 0.000 0.715 123 K HN 0.463 nan 8.250 nan 0.000 0.439 124 A N 0.239 122.936 122.820 -0.205 0.000 2.016 124 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 124 A C 1.938 179.445 177.584 -0.128 0.000 1.162 124 A CA 2.067 54.004 52.037 -0.166 0.000 0.662 124 A CB -0.278 18.630 19.000 -0.155 0.000 0.812 124 A HN 0.522 nan 8.150 nan 0.000 0.450 125 T N -6.563 107.917 114.554 -0.122 0.000 2.955 125 T HA 0.423 4.773 4.350 -0.001 0.000 0.251 125 T C 1.499 176.149 174.700 -0.083 0.000 1.002 125 T CA 1.127 63.169 62.100 -0.095 0.000 0.970 125 T CB 0.314 69.128 68.868 -0.090 0.000 1.091 125 T HN 1.634 nan 8.240 nan 0.000 0.495 126 G N 2.163 110.908 108.800 -0.092 0.000 2.179 126 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.260 126 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.260 126 G C 0.133 174.998 174.900 -0.059 0.000 0.977 126 G CA 0.017 45.075 45.100 -0.071 0.000 0.641 126 G HN 0.710 nan 8.290 nan 0.000 0.533 127 R N 0.882 121.343 120.500 -0.065 0.000 2.204 127 R HA 0.510 4.850 4.340 -0.001 0.000 0.341 127 R C 1.451 177.726 176.300 -0.040 0.000 1.035 127 R CA 0.334 56.408 56.100 -0.042 0.000 0.887 127 R CB 1.160 31.438 30.300 -0.037 0.000 1.114 127 R HN 0.353 nan 8.270 nan 0.000 0.473 128 S N 1.138 116.834 115.700 -0.007 0.000 2.524 128 S HA 0.046 4.515 4.470 -0.001 0.000 0.216 128 S C 1.093 175.782 174.600 0.148 0.000 0.987 128 S CA -0.175 58.050 58.200 0.040 0.000 0.909 128 S CB 0.416 63.643 63.200 0.046 0.000 0.781 128 S HN 0.604 nan 8.310 nan 0.000 0.521 129 G N 1.123 109.975 108.800 0.086 0.000 2.491 129 G HA2 0.475 4.434 3.960 -0.001 0.000 0.238 129 G HA3 0.475 4.434 3.960 -0.001 0.000 0.238 129 G C -0.809 174.147 174.900 0.093 0.000 1.277 129 G CA -0.172 44.975 45.100 0.078 0.000 0.851 129 G HN 0.484 nan 8.290 nan 0.000 0.573 130 V N 2.677 122.625 119.914 0.057 0.000 2.733 130 V HA 0.371 4.491 4.120 -0.001 0.000 0.306 130 V C -0.150 175.957 176.094 0.021 0.000 1.084 130 V CA -0.673 61.647 62.300 0.033 0.000 0.905 130 V CB 1.767 33.526 31.823 -0.105 0.000 1.010 130 V HN 0.677 nan 8.190 nan 0.000 0.424 131 I N 3.500 124.092 120.570 0.037 0.000 2.385 131 I HA 0.833 5.003 4.170 -0.001 0.000 0.294 131 I C 0.447 176.597 176.117 0.054 0.000 0.988 131 I CA -0.017 61.298 61.300 0.024 0.000 1.265 131 I CB 1.589 39.612 38.000 0.038 0.000 1.388 131 I HN 0.831 nan 8.210 nan 0.000 0.480 132 A N 5.569 128.383 122.820 -0.010 0.000 2.593 132 A HA 0.788 5.108 4.320 -0.001 0.000 0.290 132 A C -1.392 176.126 177.584 -0.110 0.000 1.126 132 A CA -0.518 51.556 52.037 0.061 0.000 0.695 132 A CB 0.971 20.108 19.000 0.229 0.000 1.290 132 A HN 0.487 nan 8.150 nan 0.000 0.414 133 F N 1.079 121.154 119.950 0.209 0.000 2.404 133 F HA 0.558 5.084 4.527 -0.001 0.000 0.339 133 F C 1.188 177.030 175.800 0.070 0.000 1.105 133 F CA 0.023 58.107 58.000 0.140 0.000 1.087 133 F CB 1.726 40.868 39.000 0.236 0.000 1.143 133 F HN 0.764 nan 8.300 nan 0.000 0.491 134 A N 2.297 125.272 122.820 0.258 0.000 2.567 134 A HA 0.372 4.692 4.320 -0.001 0.000 0.240 134 A C 1.183 178.816 177.584 0.081 0.000 1.053 134 A CA 0.669 52.784 52.037 0.129 0.000 0.755 134 A CB -0.839 18.218 19.000 0.095 0.000 0.978 134 A HN 1.579 nan 8.150 nan 0.000 0.507 135 G N 0.572 109.383 108.800 0.018 0.000 2.136 135 G HA2 0.170 4.130 3.960 -0.001 0.000 0.242 135 G HA3 0.170 4.130 3.960 -0.001 0.000 0.242 135 G C 0.468 175.317 174.900 -0.085 0.000 0.989 135 G CA 0.428 45.502 45.100 -0.043 0.000 0.682 135 G HN 2.218 nan 8.290 nan 0.000 0.522 136 A N -0.338 122.437 122.820 -0.075 0.000 2.363 136 A HA 0.647 4.967 4.320 -0.001 0.000 0.270 136 A C -0.418 177.005 177.584 -0.267 0.000 1.121 136 A CA -0.240 51.686 52.037 -0.185 0.000 0.800 136 A CB 0.606 19.517 19.000 -0.148 0.000 1.052 136 A HN 1.229 nan 8.150 nan 0.000 0.493 137 Y N 2.732 122.785 120.300 -0.411 0.000 2.478 137 Y HA 0.377 4.927 4.550 -0.001 0.000 0.329 137 Y C 0.593 176.278 175.900 -0.358 0.000 0.967 137 Y CA -0.254 57.656 58.100 -0.316 0.000 1.255 137 Y CB 0.635 38.991 38.460 -0.173 0.000 1.103 137 Y HN 0.852 nan 8.280 nan 0.000 0.497 138 H N 2.975 121.833 119.070 -0.354 0.000 2.740 138 H HA 0.473 5.029 4.556 0.001 0.000 0.265 138 H C 0.827 175.934 175.328 -0.367 0.000 0.978 138 H CA 0.722 56.622 56.048 -0.247 0.000 1.198 138 H CB 1.191 30.761 29.762 -0.320 0.000 1.467 138 H HN 0.766 nan 8.280 nan 0.000 0.511 139 G N -0.888 107.522 108.800 -0.650 0.000 2.352 139 G HA2 0.003 3.962 3.960 -0.001 0.000 0.302 139 G HA3 0.003 3.962 3.960 -0.001 0.000 0.302 139 G C -0.802 173.785 174.900 -0.521 0.000 1.370 139 G CA -0.130 44.685 45.100 -0.474 0.000 0.918 139 G HN 0.158 nan 8.290 nan 0.000 0.610 140 C N 1.328 120.481 119.300 -0.245 0.000 2.994 140 C HA 0.648 5.107 4.460 -0.001 0.000 0.284 140 C C 1.425 176.342 174.990 -0.122 0.000 1.404 140 C CA 0.810 59.726 59.018 -0.170 0.000 1.775 140 C CB -2.051 25.658 27.740 -0.050 0.000 2.458 140 C HN 1.077 nan 8.230 nan 0.000 0.593 141 T N -2.341 112.136 114.554 -0.128 0.000 2.918 141 T HA 0.387 4.737 4.350 -0.001 0.000 0.283 141 T C 1.281 175.905 174.700 -0.126 0.000 1.001 141 T CA -0.339 61.709 62.100 -0.088 0.000 1.041 141 T CB 1.399 70.245 68.868 -0.036 0.000 1.028 141 T HN -0.034 nan 8.240 nan 0.000 0.511 142 V N 2.257 122.120 119.914 -0.085 0.000 2.380 142 V HA -0.081 4.039 4.120 -0.001 0.000 0.251 142 V C 2.806 178.839 176.094 -0.100 0.000 1.063 142 V CA 2.445 64.693 62.300 -0.087 0.000 1.055 142 V CB -1.514 30.281 31.823 -0.047 0.000 0.657 142 V HN 1.116 nan 8.190 nan 0.000 0.455 143 G N 0.063 108.822 108.800 -0.069 0.000 2.404 143 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.215 143 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.215 143 G C 1.791 176.590 174.900 -0.168 0.000 1.174 143 G CA 1.193 46.279 45.100 -0.024 0.000 0.780 143 G HN 0.660 nan 8.290 nan 0.000 0.537 144 S N -0.440 115.072 115.700 -0.314 0.000 2.501 144 S HA 0.179 4.649 4.470 -0.001 0.000 0.220 144 S C 2.243 176.275 174.600 -0.947 0.000 0.997 144 S CA 0.445 58.213 58.200 -0.720 0.000 0.919 144 S CB -0.081 62.883 63.200 -0.394 0.000 0.778 144 S HN 0.258 nan 8.310 nan 0.000 0.523 145 M N 1.373 120.628 119.600 -0.576 0.000 2.394 145 M HA 0.165 4.645 4.480 -0.001 0.000 0.264 145 M C 2.467 178.473 176.300 -0.490 0.000 1.073 145 M CA 0.956 55.952 55.300 -0.506 0.000 1.111 145 M CB -0.439 31.964 32.600 -0.328 0.000 1.401 145 M HN 0.552 nan 8.290 nan 0.000 0.448 146 A N 0.525 123.079 122.820 -0.444 0.000 2.024 146 A HA -0.172 4.148 4.320 -0.001 0.000 0.220 146 A C 1.475 178.922 177.584 -0.228 0.000 1.164 146 A CA 1.529 53.410 52.037 -0.260 0.000 0.643 146 A CB -0.799 18.136 19.000 -0.108 0.000 0.806 146 A HN 0.702 nan 8.150 nan 0.000 0.451 147 F N -2.905 116.833 119.950 -0.353 0.000 2.746 147 F HA 0.508 5.036 4.527 0.001 0.000 0.320 147 F C 0.572 176.260 175.800 -0.186 0.000 1.097 147 F CA -0.607 57.191 58.000 -0.338 0.000 1.195 147 F CB -0.529 38.133 39.000 -0.563 0.000 1.056 147 F HN -0.121 nan 8.300 nan 0.000 0.562 148 S N 0.954 116.410 115.700 -0.408 0.000 2.608 148 S HA 0.519 4.989 4.470 -0.001 0.000 0.261 148 S C 0.832 175.307 174.600 -0.209 0.000 1.314 148 S CA -0.133 57.892 58.200 -0.291 0.000 0.992 148 S CB 0.560 63.478 63.200 -0.470 0.000 0.935 148 S HN 0.509 nan 8.310 nan 0.000 0.564 149 G N -0.494 108.208 108.800 -0.163 0.000 2.606 149 G HA2 0.346 4.306 3.960 -0.001 0.000 0.252 149 G HA3 0.346 4.306 3.960 -0.001 0.000 0.252 149 G C -0.448 174.380 174.900 -0.121 0.000 1.206 149 G CA -0.208 44.839 45.100 -0.088 0.000 0.861 149 G HN 0.707 nan 8.290 nan 0.000 0.561 160 D N 0.393 120.830 120.400 0.062 0.000 2.210 160 D HA 0.531 5.171 4.640 -0.001 0.000 0.249 160 D C 1.187 177.523 176.300 0.061 0.000 1.078 160 D CA 1.510 55.542 54.000 0.055 0.000 0.875 160 D CB 1.384 42.215 40.800 0.051 0.000 1.175 160 D HN 1.842 nan 8.370 nan 0.000 0.440 161 G N 2.610 111.437 108.800 0.046 0.000 2.160 161 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.244 161 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.244 161 G C 0.177 175.099 174.900 0.037 0.000 1.022 161 G CA -0.104 45.021 45.100 0.041 0.000 0.741 161 G HN 0.477 nan 8.290 nan 0.000 0.508 162 L N 0.560 121.802 121.223 0.032 0.000 2.290 162 L HA 0.663 5.003 4.340 -0.001 0.000 0.284 162 L C 0.227 177.111 176.870 0.023 0.000 1.078 162 L CA -0.595 54.259 54.840 0.023 0.000 0.815 162 L CB 0.680 42.753 42.059 0.022 0.000 1.162 162 L HN 0.164 nan 8.230 nan 0.000 0.435 163 I N 6.129 126.708 120.570 0.015 0.000 2.382 163 I HA 0.311 4.481 4.170 -0.001 0.000 0.286 163 I C -0.516 175.601 176.117 0.000 0.000 1.002 163 I CA -0.400 60.905 61.300 0.007 0.000 1.135 163 I CB 1.781 39.778 38.000 -0.006 0.000 1.288 163 I HN 0.434 nan 8.210 nan 0.000 0.448 164 L N 7.179 128.409 121.223 0.011 0.000 2.282 164 L HA 0.560 4.899 4.340 -0.001 0.000 0.288 164 L C -0.577 176.294 176.870 0.001 0.000 1.033 164 L CA -0.555 54.294 54.840 0.014 0.000 0.807 164 L CB 1.438 43.526 42.059 0.047 0.000 1.209 164 L HN 0.437 nan 8.230 nan 0.000 0.423 165 L N 4.711 125.929 121.223 -0.009 0.000 2.334 165 L HA 0.533 4.873 4.340 -0.001 0.000 0.273 165 L C -2.235 174.748 176.870 0.189 0.000 1.013 165 L CA -2.040 52.824 54.840 0.040 0.000 0.816 165 L CB 2.135 44.203 42.059 0.014 0.000 1.278 165 L HN 0.302 nan 8.230 nan 0.000 0.431 166 P HA -0.069 nan 4.420 nan 0.000 0.266 166 P C -1.159 176.205 177.300 0.108 0.000 1.195 166 P CA 0.066 63.148 63.100 -0.031 0.000 0.768 166 P CB 0.198 31.645 31.700 -0.423 0.000 0.838 167 Y N 5.676 125.906 120.300 -0.117 0.000 2.411 167 Y HA 0.161 4.710 4.550 -0.001 0.000 0.333 167 Y C -1.458 174.174 175.900 -0.447 0.000 1.186 167 Y CA -1.954 55.871 58.100 -0.459 0.000 1.381 167 Y CB 0.215 38.437 38.460 -0.396 0.000 1.273 167 Y HN 0.347 nan 8.280 nan 0.000 0.546 168 P HA -0.031 nan 4.420 nan 0.000 0.259 168 P C -1.034 175.977 177.300 -0.481 0.000 1.635 168 P CA 0.213 62.750 63.100 -0.938 0.000 1.199 168 P CB -0.026 30.644 31.700 -1.717 0.000 1.850 169 D N 4.295 124.592 120.400 -0.173 0.000 2.396 169 D HA 0.181 4.821 4.640 -0.001 0.000 0.225 169 D C -1.500 174.809 176.300 0.015 0.000 1.121 169 D CA -2.570 51.430 54.000 -0.001 0.000 0.853 169 D CB 1.252 42.099 40.800 0.079 0.000 1.043 169 D HN 0.030 nan 8.370 nan 0.000 0.500 170 P HA -0.178 nan 4.420 nan 0.000 0.216 170 P C 1.107 178.469 177.300 0.102 0.000 1.153 170 P CA 0.934 64.064 63.100 0.050 0.000 0.858 170 P CB 0.006 31.743 31.700 0.062 0.000 0.789 171 Y N 0.633 120.935 120.300 0.004 0.000 2.373 171 Y HA -0.024 4.526 4.550 -0.001 0.000 0.293 171 Y C 0.682 176.589 175.900 0.012 0.000 1.129 171 Y CA 1.015 59.121 58.100 0.010 0.000 1.226 171 Y CB 0.117 38.587 38.460 0.015 0.000 1.000 171 Y HN -0.153 nan 8.280 nan 0.000 0.549 172 R N 0.475 120.993 120.500 0.031 0.000 2.644 172 R HA 0.284 4.624 4.340 -0.001 0.000 0.271 172 R C -2.953 173.357 176.300 0.016 0.000 1.687 172 R CA -1.828 54.256 56.100 -0.027 0.000 1.655 172 R CB 0.515 30.829 30.300 0.024 0.000 1.285 172 R HN 0.027 nan 8.270 nan 0.000 0.643 173 P HA -0.087 nan 4.420 nan 0.000 0.271 173 P C -0.700 176.642 177.300 0.070 0.000 1.220 173 P CA -0.203 62.913 63.100 0.025 0.000 0.768 173 P CB 0.330 32.029 31.700 -0.001 0.000 0.848 174 Y N 4.199 124.484 120.300 -0.025 0.000 2.805 174 Y HA -0.136 4.413 4.550 -0.000 0.000 0.331 174 Y C 1.525 177.428 175.900 0.006 0.000 1.241 174 Y CA -0.036 58.064 58.100 -0.001 0.000 1.546 174 Y CB 0.164 38.630 38.460 0.011 0.000 1.248 174 Y HN 0.448 nan 8.280 nan 0.000 0.559 175 R N 3.616 123.848 120.500 -0.447 0.000 3.863 175 R HA -0.353 3.987 4.340 -0.001 0.000 0.313 175 R C 0.309 176.478 176.300 -0.218 0.000 1.202 175 R CA 0.998 56.810 56.100 -0.480 0.000 0.852 175 R CB -1.767 28.044 30.300 -0.816 0.000 1.292 175 R HN 0.945 nan 8.270 nan 0.000 0.519 176 N N 0.014 118.640 118.700 -0.123 0.000 2.708 176 N HA -0.235 4.505 4.740 -0.001 0.000 0.249 176 N C -1.162 174.315 175.510 -0.055 0.000 1.097 176 N CA 1.698 54.706 53.050 -0.071 0.000 0.710 176 N CB -0.608 37.840 38.487 -0.066 0.000 1.032 176 N HN 0.601 nan 8.380 nan 0.000 0.551 177 D N -0.538 119.832 120.400 -0.051 0.000 2.443 177 D HA 0.387 5.027 4.640 -0.001 0.000 0.221 177 D C -1.578 174.729 176.300 0.012 0.000 1.097 177 D CA -2.066 51.925 54.000 -0.015 0.000 0.865 177 D CB 1.041 41.835 40.800 -0.009 0.000 1.034 177 D HN 0.039 nan 8.370 nan 0.000 0.511 178 P HA -0.083 nan 4.420 nan 0.000 0.222 178 P C 1.232 178.550 177.300 0.030 0.000 1.147 178 P CA 0.989 64.097 63.100 0.014 0.000 0.790 178 P CB 0.070 31.778 31.700 0.013 0.000 0.780 179 T N -4.823 109.762 114.554 0.051 0.000 2.904 179 T HA 0.135 4.484 4.350 -0.001 0.000 0.267 179 T C 1.767 176.549 174.700 0.136 0.000 1.059 179 T CA 1.185 63.335 62.100 0.084 0.000 1.137 179 T CB -1.047 67.872 68.868 0.086 0.000 0.879 179 T HN 0.229 nan 8.240 nan 0.000 0.467 180 G N 1.047 109.926 108.800 0.132 0.000 2.194 180 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.236 180 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.236 180 G C 0.606 175.701 174.900 0.326 0.000 0.987 180 G CA 0.375 45.603 45.100 0.213 0.000 0.635 180 G HN 0.472 nan 8.290 nan 0.000 0.520 181 D N 0.714 121.244 120.400 0.217 0.000 2.228 181 D HA -0.025 4.614 4.640 -0.001 0.000 0.203 181 D C 2.573 178.982 176.300 0.182 0.000 0.988 181 D CA 1.686 55.789 54.000 0.172 0.000 0.864 181 D CB -0.390 40.473 40.800 0.105 0.000 0.928 181 D HN 0.761 nan 8.370 nan 0.000 0.469 182 A N 0.281 123.218 122.820 0.195 0.000 1.929 182 A HA -0.084 4.236 4.320 -0.001 0.000 0.216 182 A C 2.347 180.150 177.584 0.365 0.000 1.176 182 A CA 0.575 52.740 52.037 0.214 0.000 0.628 182 A CB -0.455 18.604 19.000 0.098 0.000 0.816 182 A HN 0.197 nan 8.150 nan 0.000 0.444 183 I N -0.247 120.581 120.570 0.430 0.000 2.252 183 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 183 I C 2.233 178.554 176.117 0.339 0.000 1.102 183 I CA 1.038 62.572 61.300 0.389 0.000 1.385 183 I CB -0.315 37.922 38.000 0.395 0.000 1.064 183 I HN 0.267 nan 8.210 nan 0.000 0.414 184 L N -0.089 121.323 121.223 0.315 0.000 2.141 184 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 184 L C 2.557 179.497 176.870 0.116 0.000 1.094 184 L CA 1.273 56.211 54.840 0.163 0.000 0.763 184 L CB -0.955 41.138 42.059 0.057 0.000 0.908 184 L HN 0.247 nan 8.230 nan 0.000 0.437 185 T N 0.165 114.800 114.554 0.136 0.000 2.821 185 T HA -0.151 4.198 4.350 -0.001 0.000 0.267 185 T C 1.950 176.716 174.700 0.110 0.000 1.046 185 T CA 0.938 63.101 62.100 0.106 0.000 1.139 185 T CB -0.088 68.845 68.868 0.107 0.000 0.871 185 T HN 0.207 nan 8.240 nan 0.000 0.454 186 L N 0.677 121.995 121.223 0.158 0.000 2.056 186 L HA 0.020 4.360 4.340 -0.001 0.000 0.207 186 L C 2.421 179.341 176.870 0.083 0.000 1.078 186 L CA 1.195 56.118 54.840 0.139 0.000 0.749 186 L CB -0.491 41.672 42.059 0.174 0.000 0.901 186 L HN 0.306 nan 8.230 nan 0.000 0.433 187 L N -0.466 120.812 121.223 0.092 0.000 1.997 187 L HA -0.332 4.007 4.340 -0.001 0.000 0.216 187 L C 2.459 179.311 176.870 -0.030 0.000 1.074 187 L CA 2.249 57.113 54.840 0.041 0.000 0.763 187 L CB -0.434 41.665 42.059 0.067 0.000 0.890 187 L HN 0.323 nan 8.230 nan 0.000 0.434 188 T N -0.664 113.881 114.554 -0.014 0.000 2.746 188 T HA -0.202 4.147 4.350 -0.001 0.000 0.267 188 T C 1.623 176.318 174.700 -0.009 0.000 1.039 188 T CA 1.573 63.655 62.100 -0.029 0.000 1.142 188 T CB -0.112 68.760 68.868 0.007 0.000 0.866 188 T HN 0.440 nan 8.240 nan 0.000 0.444 189 E N 0.498 120.709 120.200 0.018 0.000 2.106 189 E HA -0.085 4.265 4.350 -0.001 0.000 0.192 189 E C 2.415 179.022 176.600 0.011 0.000 0.984 189 E CA 0.730 57.144 56.400 0.023 0.000 0.806 189 E CB 0.064 29.789 29.700 0.043 0.000 0.750 189 E HN 0.283 nan 8.360 nan 0.000 0.458 190 K N 0.302 120.704 120.400 0.002 0.000 2.062 190 K HA -0.085 4.234 4.320 -0.001 0.000 0.205 190 K C 2.070 178.653 176.600 -0.029 0.000 1.051 190 K CA 0.566 56.849 56.287 -0.006 0.000 0.941 190 K CB -0.133 32.365 32.500 -0.004 0.000 0.719 190 K HN 0.083 nan 8.250 nan 0.000 0.440 191 L N 0.890 122.072 121.223 -0.069 0.000 2.093 191 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 191 L C 2.176 179.022 176.870 -0.040 0.000 1.085 191 L CA 1.497 56.274 54.840 -0.106 0.000 0.755 191 L CB -0.922 40.971 42.059 -0.276 0.000 0.904 191 L HN 0.089 nan 8.230 nan 0.000 0.435 192 A N -1.413 121.399 122.820 -0.012 0.000 2.218 192 A HA 0.292 4.612 4.320 -0.001 0.000 0.209 192 A C 2.081 179.672 177.584 0.013 0.000 1.168 192 A CA 0.777 52.824 52.037 0.017 0.000 0.804 192 A CB -0.491 18.526 19.000 0.028 0.000 0.834 192 A HN 0.269 nan 8.150 nan 0.000 0.482 193 A N -0.766 122.058 122.820 0.006 0.000 2.278 193 A HA 0.518 4.838 4.320 -0.001 0.000 0.212 193 A C 0.301 177.890 177.584 0.008 0.000 1.213 193 A CA 0.256 52.298 52.037 0.009 0.000 0.840 193 A CB -0.126 18.881 19.000 0.010 0.000 0.866 193 A HN 0.320 nan 8.150 nan 0.000 0.489 194 V N 0.486 120.404 119.914 0.006 0.000 2.888 194 V HA 0.336 4.456 4.120 -0.001 0.000 0.309 194 V C -2.694 173.406 176.094 0.009 0.000 1.114 194 V CA -1.872 60.431 62.300 0.005 0.000 0.940 194 V CB 2.377 34.199 31.823 -0.001 0.000 1.021 194 V HN 0.158 nan 8.190 nan 0.000 0.426 195 P HA 0.131 nan 4.420 nan 0.000 0.262 195 P C -0.340 176.969 177.300 0.015 0.000 1.182 195 P CA 0.217 63.323 63.100 0.010 0.000 0.761 195 P CB 0.346 32.050 31.700 0.007 0.000 0.795 196 A N 3.630 126.461 122.820 0.018 0.000 2.567 196 A HA 0.388 4.708 4.320 -0.001 0.000 0.240 196 A C 1.577 179.169 177.584 0.014 0.000 1.053 196 A CA 0.644 52.697 52.037 0.026 0.000 0.755 196 A CB -1.187 17.822 19.000 0.015 0.000 0.978 196 A HN 0.936 nan 8.150 nan 0.000 0.507 197 G N 1.408 110.220 108.800 0.020 0.000 2.153 197 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.252 197 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.252 197 G C 0.997 175.896 174.900 -0.003 0.000 0.994 197 G CA 1.255 46.357 45.100 0.003 0.000 0.698 197 G HN 2.104 nan 8.290 nan 0.000 0.521 198 S N -1.132 114.569 115.700 0.003 0.000 2.503 198 S HA 0.426 4.896 4.470 -0.001 0.000 0.217 198 S C 0.921 175.522 174.600 0.002 0.000 0.999 198 S CA 0.117 58.317 58.200 0.001 0.000 0.914 198 S CB 0.452 63.655 63.200 0.005 0.000 0.782 198 S HN 0.357 nan 8.310 nan 0.000 0.520 199 I N 2.737 123.306 120.570 -0.002 0.000 2.315 199 I HA 0.405 4.575 4.170 -0.001 0.000 0.291 199 I C 1.432 177.543 176.117 -0.010 0.000 1.006 199 I CA -0.212 61.087 61.300 -0.002 0.000 1.265 199 I CB 0.593 38.579 38.000 -0.023 0.000 1.387 199 I HN 0.306 nan 8.210 nan 0.000 0.475 200 G N 4.816 113.616 108.800 0.000 0.000 2.719 200 G HA2 0.434 4.394 3.960 -0.001 0.000 0.211 200 G HA3 0.434 4.394 3.960 -0.001 0.000 0.211 200 G C 0.434 175.313 174.900 -0.034 0.000 1.140 200 G CA 0.497 45.583 45.100 -0.024 0.000 0.790 200 G HN 0.699 nan 8.290 nan 0.000 0.529 201 A N -0.927 121.888 122.820 -0.008 0.000 2.574 201 A HA 0.804 5.124 4.320 -0.001 0.000 0.297 201 A C -1.142 176.428 177.584 -0.023 0.000 1.062 201 A CA 0.037 52.044 52.037 -0.049 0.000 0.686 201 A CB 1.260 20.240 19.000 -0.033 0.000 1.285 201 A HN 1.115 nan 8.150 nan 0.000 0.403 202 A N 1.068 123.840 122.820 -0.080 0.000 2.311 202 A HA 0.743 5.063 4.320 -0.001 0.000 0.306 202 A C -1.299 176.274 177.584 -0.018 0.000 1.189 202 A CA -0.316 51.746 52.037 0.042 0.000 0.791 202 A CB 0.170 19.227 19.000 0.095 0.000 1.172 202 A HN 0.736 nan 8.150 nan 0.000 0.481 203 F N 2.134 122.093 119.950 0.015 0.000 2.411 203 F HA 0.582 5.110 4.527 0.001 0.000 0.355 203 F C 0.008 175.965 175.800 0.261 0.000 1.117 203 F CA -0.079 57.939 58.000 0.030 0.000 1.139 203 F CB 1.439 40.292 39.000 -0.245 0.000 1.120 203 F HN 0.351 nan 8.300 nan 0.000 0.493 204 I N 3.135 123.979 120.570 0.456 0.000 2.466 204 I HA 0.236 4.406 4.170 -0.001 0.000 0.289 204 I C -0.687 175.756 176.117 0.544 0.000 1.026 204 I CA -0.489 61.142 61.300 0.553 0.000 1.078 204 I CB 1.924 40.204 38.000 0.467 0.000 1.249 204 I HN 0.484 nan 8.210 nan 0.000 0.429 205 E N 7.713 128.231 120.200 0.530 0.000 2.146 205 E HA 0.240 4.590 4.350 -0.001 0.000 0.282 205 E C -1.682 175.145 176.600 0.378 0.000 0.989 205 E CA -1.593 55.033 56.400 0.376 0.000 0.799 205 E CB 1.170 30.988 29.700 0.196 0.000 1.088 205 E HN 0.353 nan 8.360 nan 0.000 0.397 206 P HA -0.061 nan 4.420 nan 0.000 0.221 206 P C 0.139 177.608 177.300 0.282 0.000 1.150 206 P CA 1.085 64.403 63.100 0.364 0.000 0.800 206 P CB 0.600 32.516 31.700 0.360 0.000 0.787 207 I N -0.224 120.469 120.570 0.205 0.000 2.478 207 I HA 0.240 4.410 4.170 -0.001 0.000 0.287 207 I C 0.039 176.163 176.117 0.011 0.000 1.042 207 I CA -0.966 60.408 61.300 0.122 0.000 1.067 207 I CB 2.516 40.562 38.000 0.077 0.000 1.233 207 I HN -0.241 nan 8.210 nan 0.000 0.431 208 Q N 4.312 123.987 119.800 -0.209 0.000 2.307 208 Q HA 0.146 4.486 4.340 -0.001 0.000 0.261 208 Q C 0.953 176.819 176.000 -0.223 0.000 1.051 208 Q CA -0.137 55.408 55.803 -0.429 0.000 0.911 208 Q CB 1.088 29.139 28.738 -1.145 0.000 1.227 208 Q HN 0.870 nan 8.270 nan 0.000 0.418 209 S N 2.894 118.524 115.700 -0.116 0.000 2.335 209 S HA -0.189 4.280 4.470 -0.001 0.000 0.216 209 S C 1.334 175.877 174.600 -0.094 0.000 1.032 209 S CA 1.406 59.574 58.200 -0.054 0.000 1.000 209 S CB -0.361 62.838 63.200 -0.002 0.000 0.928 209 S HN 0.832 nan 8.310 nan 0.000 0.434 210 D N 1.819 122.136 120.400 -0.138 0.000 2.269 210 D HA 0.083 4.723 4.640 -0.001 0.000 0.208 210 D C 1.936 178.105 176.300 -0.218 0.000 0.963 210 D CA 1.043 54.916 54.000 -0.212 0.000 0.864 210 D CB -0.784 39.907 40.800 -0.182 0.000 0.936 210 D HN 0.501 nan 8.370 nan 0.000 0.505 211 G N -0.935 107.745 108.800 -0.199 0.000 2.534 211 G HA2 0.184 4.144 3.960 -0.001 0.000 0.217 211 G HA3 0.184 4.144 3.960 -0.001 0.000 0.217 211 G C 1.025 175.848 174.900 -0.128 0.000 1.128 211 G CA 0.420 45.413 45.100 -0.178 0.000 0.784 211 G HN 0.591 nan 8.290 nan 0.000 0.542 212 G N -0.509 108.222 108.800 -0.116 0.000 2.321 212 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.177 212 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.177 212 G C 0.344 175.216 174.900 -0.047 0.000 1.072 212 G CA -0.188 44.873 45.100 -0.064 0.000 0.768 212 G HN 0.863 nan 8.290 nan 0.000 0.481 213 L N -0.445 120.749 121.223 -0.049 0.000 3.739 213 L HA -0.170 4.170 4.340 -0.001 0.000 0.442 213 L C 0.531 177.391 176.870 -0.017 0.000 1.241 213 L CA 1.124 55.953 54.840 -0.020 0.000 0.819 213 L CB -1.150 40.922 42.059 0.022 0.000 1.679 213 L HN 0.547 nan 8.230 nan 0.000 0.889 214 I N 0.416 120.954 120.570 -0.053 0.000 2.379 214 I HA 0.099 4.268 4.170 -0.001 0.000 0.290 214 I C 0.860 177.045 176.117 0.113 0.000 1.063 214 I CA -0.352 60.961 61.300 0.020 0.000 1.351 214 I CB 0.999 39.016 38.000 0.029 0.000 1.410 214 I HN -0.081 nan 8.210 nan 0.000 0.505 215 V N 9.672 129.640 119.914 0.090 0.000 2.455 215 V HA 0.173 4.293 4.120 -0.001 0.000 0.273 215 V C -1.629 174.512 176.094 0.078 0.000 1.045 215 V CA -1.318 61.035 62.300 0.089 0.000 0.976 215 V CB 0.617 32.462 31.823 0.035 0.000 0.993 215 V HN 0.617 nan 8.190 nan 0.000 0.475 216 P HA 0.258 nan 4.420 nan 0.000 0.274 216 P C -2.684 174.571 177.300 -0.075 0.000 1.237 216 P CA -1.759 61.237 63.100 -0.174 0.000 0.793 216 P CB 0.008 31.504 31.700 -0.340 0.000 0.977 217 P HA 0.014 nan 4.420 nan 0.000 0.265 217 P C -0.157 177.192 177.300 0.082 0.000 1.193 217 P CA 0.350 63.450 63.100 0.001 0.000 0.765 217 P CB 0.028 31.726 31.700 -0.004 0.000 0.823 218 D N 1.862 122.316 120.400 0.090 0.000 2.525 218 D HA 0.172 4.812 4.640 -0.001 0.000 0.235 218 D C 1.546 177.931 176.300 0.141 0.000 1.137 218 D CA 1.845 55.915 54.000 0.116 0.000 0.868 218 D CB -0.243 40.614 40.800 0.095 0.000 1.180 218 D HN 0.696 nan 8.370 nan 0.000 0.465 219 G N 2.869 111.766 108.800 0.162 0.000 2.234 219 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.260 219 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.260 219 G C 0.782 175.775 174.900 0.156 0.000 0.987 219 G CA 0.390 45.579 45.100 0.148 0.000 0.625 219 G HN 0.588 nan 8.290 nan 0.000 0.532 220 F N 1.307 121.281 119.950 0.041 0.000 2.113 220 F HA 0.190 4.717 4.527 -0.000 0.000 0.297 220 F C 2.565 178.386 175.800 0.036 0.000 1.103 220 F CA 2.170 60.182 58.000 0.019 0.000 1.248 220 F CB -0.240 38.728 39.000 -0.052 0.000 0.999 220 F HN 0.181 nan 8.300 nan 0.000 0.475 221 L N 0.214 121.583 121.223 0.243 0.000 2.083 221 L HA -0.215 4.124 4.340 -0.001 0.000 0.209 221 L C 2.681 179.428 176.870 -0.205 0.000 1.083 221 L CA 1.618 56.493 54.840 0.059 0.000 0.752 221 L CB -0.792 41.374 42.059 0.178 0.000 0.899 221 L HN 0.167 nan 8.230 nan 0.000 0.433 222 R N 0.750 121.232 120.500 -0.030 0.000 2.081 222 R HA -0.189 4.151 4.340 -0.001 0.000 0.235 222 R C 2.309 178.555 176.300 -0.090 0.000 1.131 222 R CA 1.550 57.645 56.100 -0.008 0.000 0.960 222 R CB -0.006 30.375 30.300 0.135 0.000 0.856 222 R HN 0.267 nan 8.270 nan 0.000 0.436 223 K N -0.436 119.898 120.400 -0.111 0.000 2.025 223 K HA -0.165 4.154 4.320 -0.001 0.000 0.207 223 K C 1.938 178.412 176.600 -0.210 0.000 1.049 223 K CA 1.665 57.861 56.287 -0.150 0.000 0.933 223 K CB -0.326 32.072 32.500 -0.170 0.000 0.714 223 K HN 0.141 nan 8.250 nan 0.000 0.438 224 F N 1.676 121.345 119.950 -0.468 0.000 2.095 224 F HA -0.278 4.248 4.527 -0.001 0.000 0.298 224 F C 2.129 177.764 175.800 -0.275 0.000 1.104 224 F CA 1.647 59.401 58.000 -0.410 0.000 1.232 224 F CB -0.261 38.478 39.000 -0.435 0.000 0.987 224 F HN -0.003 nan 8.300 nan 0.000 0.475 225 A N -0.142 122.511 122.820 -0.279 0.000 1.933 225 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 225 A C 1.906 179.339 177.584 -0.252 0.000 1.175 225 A CA 2.009 53.849 52.037 -0.329 0.000 0.628 225 A CB -0.943 17.819 19.000 -0.398 0.000 0.814 225 A HN 0.476 nan 8.150 nan 0.000 0.444 226 D N -0.063 120.222 120.400 -0.193 0.000 2.144 226 D HA -0.068 4.571 4.640 -0.001 0.000 0.200 226 D C 1.845 178.069 176.300 -0.128 0.000 0.978 226 D CA 0.942 54.869 54.000 -0.122 0.000 0.833 226 D CB -0.300 40.451 40.800 -0.081 0.000 0.961 226 D HN 0.532 nan 8.370 nan 0.000 0.470 227 I N 0.375 120.834 120.570 -0.185 0.000 2.179 227 I HA -0.295 3.875 4.170 -0.001 0.000 0.242 227 I C 2.464 178.508 176.117 -0.123 0.000 1.088 227 I CA 0.651 61.867 61.300 -0.139 0.000 1.357 227 I CB -0.220 37.639 38.000 -0.235 0.000 1.051 227 I HN 0.073 nan 8.210 nan 0.000 0.409 228 C N 0.475 119.569 119.300 -0.343 0.000 2.413 228 C HA -0.183 4.277 4.460 -0.001 0.000 0.278 228 C C 2.924 177.838 174.990 -0.127 0.000 1.224 228 C CA 0.881 59.718 59.018 -0.302 0.000 1.732 228 C CB -1.049 26.421 27.740 -0.451 0.000 2.050 228 C HN 0.415 nan 8.230 nan 0.000 0.463 229 R N 1.066 121.494 120.500 -0.120 0.000 2.117 229 R HA -0.093 4.246 4.340 -0.001 0.000 0.243 229 R C 2.139 178.404 176.300 -0.058 0.000 1.143 229 R CA 1.698 57.754 56.100 -0.072 0.000 0.968 229 R CB -0.773 29.491 30.300 -0.060 0.000 0.863 229 R HN 0.589 nan 8.270 nan 0.000 0.444 230 A N -1.180 121.609 122.820 -0.051 0.000 2.121 230 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 230 A C 0.976 178.449 177.584 -0.185 0.000 1.154 230 A CA 1.358 53.335 52.037 -0.099 0.000 0.679 230 A CB -0.369 18.572 19.000 -0.099 0.000 0.795 230 A HN 0.417 nan 8.150 nan 0.000 0.458 231 H N -2.223 116.784 119.070 -0.104 0.000 2.594 231 H HA 0.376 4.931 4.556 -0.001 0.000 0.279 231 H C 1.479 176.756 175.328 -0.084 0.000 1.042 231 H CA 0.470 56.463 56.048 -0.092 0.000 1.177 231 H CB 0.595 30.294 29.762 -0.105 0.000 1.524 231 H HN 0.516 nan 8.280 nan 0.000 0.537 232 G N 0.747 109.544 108.800 -0.004 0.000 2.199 232 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.254 232 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.254 232 G C 0.277 175.155 174.900 -0.036 0.000 0.982 232 G CA 0.079 45.162 45.100 -0.027 0.000 0.632 232 G HN 0.315 nan 8.290 nan 0.000 0.529 233 I N 2.037 122.584 120.570 -0.038 0.000 2.517 233 I HA 0.266 4.435 4.170 -0.001 0.000 0.285 233 I C 1.137 177.204 176.117 -0.084 0.000 1.106 233 I CA -0.409 60.851 61.300 -0.068 0.000 1.402 233 I CB 0.707 38.648 38.000 -0.099 0.000 1.399 233 I HN 0.031 nan 8.210 nan 0.000 0.535 234 L N 7.145 128.317 121.223 -0.086 0.000 2.455 234 L HA 0.145 4.485 4.340 -0.001 0.000 0.272 234 L C -0.163 176.638 176.870 -0.115 0.000 1.174 234 L CA -0.316 54.467 54.840 -0.094 0.000 0.869 234 L CB 0.581 42.576 42.059 -0.106 0.000 1.130 234 L HN 0.337 nan 8.230 nan 0.000 0.474 235 V N 4.983 124.850 119.914 -0.078 0.000 2.348 235 V HA 0.190 4.310 4.120 -0.001 0.000 0.270 235 V C 0.152 176.204 176.094 -0.069 0.000 1.037 235 V CA -0.532 61.742 62.300 -0.042 0.000 0.872 235 V CB 1.368 33.215 31.823 0.040 0.000 1.002 235 V HN 0.403 nan 8.190 nan 0.000 0.464 236 V N 4.620 124.409 119.914 -0.208 0.000 2.350 236 V HA 0.240 4.359 4.120 -0.001 0.000 0.276 236 V C 0.200 176.248 176.094 -0.076 0.000 1.028 236 V CA -0.452 61.657 62.300 -0.319 0.000 0.860 236 V CB 1.407 32.646 31.823 -0.973 0.000 0.990 236 V HN 0.967 nan 8.190 nan 0.000 0.453 237 C N 5.026 124.365 119.300 0.065 0.000 2.225 237 C HA 0.342 4.802 4.460 -0.001 0.000 0.328 237 C C 0.335 175.465 174.990 0.233 0.000 1.187 237 C CA -0.619 58.537 59.018 0.229 0.000 1.665 237 C CB -0.479 27.429 27.740 0.281 0.000 2.253 237 C HN 0.924 nan 8.230 nan 0.000 0.497 238 D N 3.946 124.538 120.400 0.320 0.000 2.422 238 D HA 0.110 4.750 4.640 -0.001 0.000 0.227 238 D C 0.525 177.020 176.300 0.325 0.000 1.190 238 D CA 0.314 54.528 54.000 0.357 0.000 0.905 238 D CB 0.456 41.572 40.800 0.527 0.000 1.034 238 D HN 0.705 nan 8.370 nan 0.000 0.507 239 E N 2.682 123.051 120.200 0.282 0.000 2.511 239 E HA 0.070 4.419 4.350 -0.001 0.000 0.214 239 E C 1.474 178.209 176.600 0.226 0.000 1.062 239 E CA -0.188 56.370 56.400 0.262 0.000 1.213 239 E CB 0.925 30.798 29.700 0.288 0.000 1.214 239 E HN 0.310 nan 8.360 nan 0.000 0.441 240 V N 0.937 120.989 119.914 0.229 0.000 2.295 240 V HA -0.294 3.826 4.120 -0.001 0.000 0.246 240 V C 2.326 178.527 176.094 0.178 0.000 1.049 240 V CA 2.031 64.454 62.300 0.205 0.000 1.024 240 V CB -0.229 31.727 31.823 0.222 0.000 0.648 240 V HN 0.196 nan 8.190 nan 0.000 0.447 241 K N 0.197 120.701 120.400 0.174 0.000 2.044 241 K HA -0.023 4.297 4.320 -0.001 0.000 0.204 241 K C 1.442 178.125 176.600 0.137 0.000 1.049 241 K CA 1.462 57.840 56.287 0.152 0.000 0.945 241 K CB -0.136 32.446 32.500 0.137 0.000 0.724 241 K HN 0.305 nan 8.250 nan 0.000 0.440 242 V N 0.733 120.732 119.914 0.142 0.000 3.542 242 V HA 0.305 4.425 4.120 -0.001 0.000 0.296 242 V C 0.942 177.111 176.094 0.125 0.000 1.364 242 V CA 0.061 62.435 62.300 0.124 0.000 1.118 242 V CB -0.049 31.847 31.823 0.122 0.000 0.972 242 V HN 0.366 nan 8.190 nan 0.000 0.430 243 G N -0.564 108.320 108.800 0.140 0.000 2.616 243 G HA2 0.450 4.410 3.960 -0.001 0.000 0.268 243 G HA3 0.450 4.410 3.960 -0.001 0.000 0.268 243 G C 0.076 175.023 174.900 0.078 0.000 1.213 243 G CA -0.686 44.501 45.100 0.144 0.000 0.926 243 G HN 0.373 nan 8.290 nan 0.000 0.523 244 L N -1.054 120.188 121.223 0.032 0.000 3.790 244 L HA -0.230 4.110 4.340 -0.001 0.000 0.602 244 L C 1.526 178.367 176.870 -0.049 0.000 1.172 244 L CA 0.572 55.383 54.840 -0.049 0.000 0.901 244 L CB -1.718 40.340 42.059 -0.000 0.000 1.342 244 L HN 1.961 nan 8.230 nan 0.000 0.820 245 A N 0.061 122.835 122.820 -0.076 0.000 3.907 245 A HA -0.341 3.978 4.320 -0.001 0.000 0.257 245 A C 1.782 179.363 177.584 -0.006 0.000 0.945 245 A CA 1.678 53.685 52.037 -0.051 0.000 1.394 245 A CB -1.147 17.821 19.000 -0.054 0.000 1.011 245 A HN 0.727 nan 8.150 nan 0.000 0.829 246 R N 1.046 121.555 120.500 0.014 0.000 2.096 246 R HA -0.126 4.213 4.340 -0.001 0.000 0.235 246 R C 2.294 178.620 176.300 0.043 0.000 1.127 246 R CA 2.338 58.456 56.100 0.030 0.000 0.968 246 R CB -0.328 30.000 30.300 0.046 0.000 0.861 246 R HN 1.114 nan 8.270 nan 0.000 0.440 247 S N -1.448 114.292 115.700 0.066 0.000 2.555 247 S HA 0.083 4.553 4.470 -0.001 0.000 0.230 247 S C 1.301 175.999 174.600 0.164 0.000 0.978 247 S CA 0.659 58.914 58.200 0.092 0.000 0.934 247 S CB 0.405 63.691 63.200 0.143 0.000 0.766 247 S HN 0.619 nan 8.310 nan 0.000 0.533 248 G N 0.746 109.611 108.800 0.109 0.000 2.176 248 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.232 248 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.232 248 G C 0.042 174.972 174.900 0.049 0.000 0.986 248 G CA -0.106 45.047 45.100 0.090 0.000 0.643 248 G HN 0.598 nan 8.290 nan 0.000 0.522 249 R N -0.976 119.542 120.500 0.031 0.000 2.837 249 R HA 0.609 4.949 4.340 -0.001 0.000 0.271 249 R C 0.945 177.171 176.300 -0.123 0.000 0.993 249 R CA -0.658 55.381 56.100 -0.103 0.000 0.931 249 R CB 1.214 31.361 30.300 -0.254 0.000 1.206 249 R HN 0.186 nan 8.270 nan 0.000 0.474 250 L N 1.097 122.203 121.223 -0.194 0.000 2.013 250 L HA -0.115 4.224 4.340 -0.001 0.000 0.212 250 L C 0.333 176.936 176.870 -0.446 0.000 1.073 250 L CA 2.071 56.722 54.840 -0.314 0.000 0.753 250 L CB -0.276 41.562 42.059 -0.369 0.000 0.890 250 L HN 0.453 nan 8.230 nan 0.000 0.432 251 H N -2.775 116.144 119.070 -0.253 0.000 2.538 251 H HA 0.180 4.736 4.556 0.000 0.000 0.353 251 H C 0.564 175.646 175.328 -0.409 0.000 1.109 251 H CA -0.213 55.602 56.048 -0.387 0.000 1.192 251 H CB 1.430 30.675 29.762 -0.863 0.000 1.555 251 H HN 0.088 nan 8.280 nan 0.000 0.518 252 C N 3.493 122.774 119.300 -0.032 0.000 2.435 252 C HA -0.152 4.308 4.460 -0.001 0.000 0.279 252 C C 2.592 177.650 174.990 0.113 0.000 1.321 252 C CA 0.762 59.856 59.018 0.126 0.000 1.752 252 C CB -1.676 26.176 27.740 0.188 0.000 1.959 252 C HN 0.772 nan 8.230 nan 0.000 0.500 253 F N 1.508 121.519 119.950 0.103 0.000 2.373 253 F HA -0.021 4.506 4.527 -0.000 0.000 0.300 253 F C 1.810 177.538 175.800 -0.121 0.000 1.080 253 F CA 1.391 59.315 58.000 -0.127 0.000 1.417 253 F CB -1.474 37.229 39.000 -0.495 0.000 1.070 253 F HN 0.254 nan 8.300 nan 0.000 0.546 254 E N -0.128 119.853 120.200 -0.365 0.000 2.333 254 E HA -0.186 4.163 4.350 -0.001 0.000 0.198 254 E C 1.624 178.139 176.600 -0.143 0.000 1.007 254 E CA 1.046 57.306 56.400 -0.233 0.000 0.845 254 E CB -0.435 29.056 29.700 -0.349 0.000 0.766 254 E HN 0.648 nan 8.360 nan 0.000 0.507 255 H N -0.055 119.017 119.070 0.004 0.000 2.535 255 H HA 0.064 4.620 4.556 -0.000 0.000 0.273 255 H C 1.131 176.532 175.328 0.122 0.000 0.983 255 H CA 0.742 56.826 56.048 0.060 0.000 1.238 255 H CB 0.617 30.421 29.762 0.070 0.000 1.412 255 H HN 0.127 nan 8.280 nan 0.000 0.562 256 E N -0.234 120.136 120.200 0.284 0.000 2.538 256 E HA 0.126 4.476 4.350 -0.001 0.000 0.207 256 E C 1.067 177.903 176.600 0.394 0.000 1.002 256 E CA 0.180 56.806 56.400 0.376 0.000 0.952 256 E CB 0.887 30.930 29.700 0.571 0.000 1.031 256 E HN 0.490 nan 8.360 nan 0.000 0.476 257 G N 2.295 111.245 108.800 0.250 0.000 2.221 257 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.265 257 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.265 257 G C -0.042 175.033 174.900 0.292 0.000 1.041 257 G CA 1.016 46.244 45.100 0.213 0.000 0.807 257 G HN 0.317 nan 8.290 nan 0.000 0.502 258 F N -2.187 117.849 119.950 0.143 0.000 2.662 258 F HA 0.791 5.317 4.527 -0.002 0.000 0.312 258 F C -0.814 175.012 175.800 0.043 0.000 1.113 258 F CA -1.918 56.132 58.000 0.082 0.000 0.951 258 F CB 1.383 40.431 39.000 0.080 0.000 1.344 258 F HN 0.236 nan 8.300 nan 0.000 0.462 259 V N 2.852 122.674 119.914 -0.152 0.000 2.448 259 V HA 0.548 4.668 4.120 -0.001 0.000 0.295 259 V C -2.255 173.687 176.094 -0.254 0.000 1.025 259 V CA -1.732 60.256 62.300 -0.520 0.000 0.859 259 V CB 1.489 33.081 31.823 -0.385 0.000 0.988 259 V HN 0.732 nan 8.190 nan 0.000 0.431 260 P HA 0.267 nan 4.420 nan 0.000 0.276 260 P C -0.069 177.251 177.300 0.034 0.000 1.244 260 P CA -0.231 62.867 63.100 -0.003 0.000 0.801 260 P CB 1.356 33.038 31.700 -0.030 0.000 1.006 261 D N 0.578 121.023 120.400 0.075 0.000 2.178 261 D HA 0.018 4.658 4.640 -0.001 0.000 0.202 261 D C 0.713 177.095 176.300 0.138 0.000 0.974 261 D CA 1.492 55.563 54.000 0.119 0.000 0.841 261 D CB 0.261 41.082 40.800 0.035 0.000 0.953 261 D HN 0.382 nan 8.370 nan 0.000 0.478 262 I N 0.765 121.343 120.570 0.014 0.000 2.569 262 I HA 0.199 4.369 4.170 -0.001 0.000 0.290 262 I C -1.146 174.895 176.117 -0.127 0.000 1.088 262 I CA -0.953 60.301 61.300 -0.077 0.000 1.047 262 I CB 2.905 40.836 38.000 -0.116 0.000 1.237 262 I HN -0.246 nan 8.210 nan 0.000 0.421 263 L N 7.771 128.840 121.223 -0.257 0.000 2.305 263 L HA 0.609 4.948 4.340 -0.001 0.000 0.284 263 L C -0.835 175.993 176.870 -0.069 0.000 1.013 263 L CA -0.396 54.340 54.840 -0.174 0.000 0.819 263 L CB 1.642 43.486 42.059 -0.358 0.000 1.227 263 L HN 0.308 nan 8.230 nan 0.000 0.417 264 V N 6.155 126.104 119.914 0.058 0.000 2.398 264 V HA 0.526 4.646 4.120 -0.001 0.000 0.286 264 V C -0.322 175.872 176.094 0.167 0.000 1.026 264 V CA -0.609 61.764 62.300 0.122 0.000 0.868 264 V CB 1.363 33.297 31.823 0.186 0.000 0.982 264 V HN 0.489 nan 8.190 nan 0.000 0.443 265 L N 3.650 124.972 121.223 0.166 0.000 2.341 265 L HA 1.048 5.388 4.340 -0.001 0.000 0.267 265 L C 0.515 177.501 176.870 0.192 0.000 1.009 265 L CA 0.197 55.146 54.840 0.181 0.000 0.819 265 L CB 1.731 43.890 42.059 0.167 0.000 1.323 265 L HN 0.844 nan 8.230 nan 0.000 0.425 266 G N -0.239 108.670 108.800 0.181 0.000 2.578 266 G HA2 0.407 4.367 3.960 -0.001 0.000 0.302 266 G HA3 0.407 4.367 3.960 -0.001 0.000 0.302 266 G C -0.345 174.646 174.900 0.153 0.000 1.243 266 G CA -0.012 45.193 45.100 0.176 0.000 0.843 266 G HN 0.419 nan 8.290 nan 0.000 0.486 267 K N -1.358 119.132 120.400 0.149 0.000 3.138 267 K HA -0.328 3.991 4.320 -0.001 0.000 0.187 267 K C 2.042 178.710 176.600 0.114 0.000 0.767 267 K CA 2.313 58.683 56.287 0.138 0.000 0.521 267 K CB -1.577 31.013 32.500 0.149 0.000 0.757 267 K HN 1.091 nan 8.250 nan 0.000 0.792 268 G N 1.422 110.283 108.800 0.102 0.000 2.485 268 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.221 268 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.221 268 G C 1.350 176.284 174.900 0.056 0.000 1.115 268 G CA 1.163 46.303 45.100 0.067 0.000 0.751 268 G HN 0.334 nan 8.290 nan 0.000 0.567 269 L N 0.573 121.845 121.223 0.080 0.000 2.021 269 L HA -0.109 4.230 4.340 -0.001 0.000 0.215 269 L C 2.797 179.704 176.870 0.061 0.000 1.074 269 L CA 1.927 56.816 54.840 0.080 0.000 0.760 269 L CB -0.647 41.483 42.059 0.117 0.000 0.889 269 L HN 0.356 nan 8.230 nan 0.000 0.433 270 G N -1.879 106.962 108.800 0.069 0.000 2.744 270 G HA2 0.025 3.984 3.960 -0.001 0.000 0.211 270 G HA3 0.025 3.984 3.960 -0.001 0.000 0.211 270 G C 1.166 176.090 174.900 0.039 0.000 1.143 270 G CA 0.501 45.633 45.100 0.053 0.000 0.788 270 G HN 0.672 nan 8.290 nan 0.000 0.534 271 G N -0.804 108.014 108.800 0.030 0.000 2.244 271 G HA2 0.116 4.075 3.960 -0.001 0.000 0.274 271 G HA3 0.116 4.075 3.960 -0.001 0.000 0.274 271 G C 1.117 176.037 174.900 0.033 0.000 1.002 271 G CA 1.368 46.473 45.100 0.008 0.000 0.740 271 G HN 1.817 nan 8.290 nan 0.000 0.516 272 G N -2.828 106.011 108.800 0.064 0.000 2.672 272 G HA2 0.102 4.062 3.960 -0.001 0.000 0.197 272 G HA3 0.102 4.062 3.960 -0.001 0.000 0.197 272 G C -0.065 174.886 174.900 0.086 0.000 0.995 272 G CA 0.211 45.368 45.100 0.095 0.000 0.754 272 G HN 0.876 nan 8.290 nan 0.000 0.505 273 L N 1.293 122.558 121.223 0.070 0.000 2.322 273 L HA 0.682 5.021 4.340 -0.001 0.000 0.269 273 L C -2.213 174.704 176.870 0.078 0.000 1.012 273 L CA -2.446 52.431 54.840 0.063 0.000 0.815 273 L CB 1.246 43.333 42.059 0.045 0.000 1.295 273 L HN -0.147 nan 8.230 nan 0.000 0.438 274 P HA 0.382 nan 4.420 nan 0.000 0.276 274 P C -1.142 176.247 177.300 0.149 0.000 1.264 274 P CA -0.145 63.031 63.100 0.126 0.000 0.769 274 P CB 0.666 32.438 31.700 0.120 0.000 0.840 275 L N 3.195 124.500 121.223 0.137 0.000 2.614 275 L HA 0.540 4.880 4.340 -0.001 0.000 0.264 275 L C -0.679 176.279 176.870 0.147 0.000 0.940 275 L CA -0.008 54.900 54.840 0.112 0.000 0.903 275 L CB 1.716 43.812 42.059 0.061 0.000 1.306 275 L HN 0.465 nan 8.230 nan 0.000 0.410 276 S N 3.270 119.066 115.700 0.160 0.000 2.740 276 S HA 1.070 5.539 4.470 -0.001 0.000 0.300 276 S C -0.815 173.942 174.600 0.262 0.000 1.147 276 S CA -0.192 58.136 58.200 0.213 0.000 0.871 276 S CB 2.083 65.430 63.200 0.245 0.000 1.173 276 S HN 1.612 nan 8.310 nan 0.000 0.510 277 A N 0.316 123.292 122.820 0.260 0.000 2.566 277 A HA 0.679 4.998 4.320 -0.001 0.000 0.297 277 A C -1.527 176.162 177.584 0.174 0.000 1.059 277 A CA -0.652 51.496 52.037 0.186 0.000 0.691 277 A CB 1.421 20.483 19.000 0.104 0.000 1.282 277 A HN 1.121 nan 8.150 nan 0.000 0.401 278 V N 3.107 123.130 119.914 0.181 0.000 2.417 278 V HA 0.437 4.557 4.120 -0.001 0.000 0.291 278 V C -0.336 175.726 176.094 -0.054 0.000 1.024 278 V CA -0.240 62.095 62.300 0.058 0.000 0.861 278 V CB 1.366 33.208 31.823 0.032 0.000 0.985 278 V HN 0.685 nan 8.190 nan 0.000 0.436 279 I N 4.567 125.040 120.570 -0.162 0.000 2.312 279 I HA 0.787 4.956 4.170 -0.001 0.000 0.290 279 I C 0.266 176.277 176.117 -0.176 0.000 1.008 279 I CA -0.176 60.969 61.300 -0.259 0.000 1.226 279 I CB 1.268 38.912 38.000 -0.593 0.000 1.371 279 I HN 0.697 nan 8.210 nan 0.000 0.468 280 A N 7.717 130.544 122.820 0.011 0.000 2.572 280 A HA 0.835 5.155 4.320 -0.001 0.000 0.295 280 A C -2.907 174.691 177.584 0.023 0.000 1.072 280 A CA -1.667 50.403 52.037 0.055 0.000 0.691 280 A CB 1.695 20.670 19.000 -0.042 0.000 1.291 280 A HN 0.364 nan 8.150 nan 0.000 0.404 281 P HA 0.233 nan 4.420 nan 0.000 0.266 281 P C 1.015 178.201 177.300 -0.190 0.000 1.195 281 P CA 0.723 63.589 63.100 -0.389 0.000 0.768 281 P CB 0.827 32.339 31.700 -0.313 0.000 0.838 282 A N 3.737 126.455 122.820 -0.171 0.000 1.958 282 A HA -0.278 4.042 4.320 -0.001 0.000 0.221 282 A C 1.686 179.222 177.584 -0.079 0.000 1.178 282 A CA 2.124 54.109 52.037 -0.087 0.000 0.642 282 A CB -1.170 17.791 19.000 -0.065 0.000 0.816 282 A HN 0.699 nan 8.150 nan 0.000 0.453 283 E N -0.295 119.847 120.200 -0.098 0.000 2.268 283 E HA -0.076 4.274 4.350 -0.001 0.000 0.195 283 E C 1.572 178.115 176.600 -0.095 0.000 0.995 283 E CA 0.950 57.297 56.400 -0.088 0.000 0.836 283 E CB -0.189 29.457 29.700 -0.090 0.000 0.763 283 E HN 0.555 nan 8.360 nan 0.000 0.491 284 I N 0.683 121.193 120.570 -0.101 0.000 2.400 284 I HA -0.088 4.081 4.170 -0.001 0.000 0.248 284 I C 2.094 178.153 176.117 -0.098 0.000 1.109 284 I CA 1.038 62.274 61.300 -0.107 0.000 1.425 284 I CB -0.577 37.359 38.000 -0.107 0.000 1.094 284 I HN 0.188 nan 8.210 nan 0.000 0.425 285 L N 0.052 121.235 121.223 -0.066 0.000 2.418 285 L HA -0.046 4.294 4.340 -0.001 0.000 0.218 285 L C 1.273 178.134 176.870 -0.015 0.000 1.125 285 L CA 0.617 55.442 54.840 -0.024 0.000 0.835 285 L CB -0.274 41.794 42.059 0.015 0.000 0.953 285 L HN 0.146 nan 8.230 nan 0.000 0.454 286 D N -0.733 119.644 120.400 -0.039 0.000 2.349 286 D HA -0.018 4.621 4.640 -0.001 0.000 0.214 286 D C 2.002 178.266 176.300 -0.060 0.000 1.063 286 D CA 0.501 54.481 54.000 -0.033 0.000 0.847 286 D CB 0.171 40.954 40.800 -0.029 0.000 0.933 286 D HN 0.451 nan 8.370 nan 0.000 0.513 287 C N 0.165 119.405 119.300 -0.100 0.000 2.437 287 C HA 0.515 4.975 4.460 -0.001 0.000 0.283 287 C C 1.192 176.083 174.990 -0.165 0.000 1.424 287 C CA -0.264 58.673 59.018 -0.136 0.000 1.782 287 C CB -0.940 26.694 27.740 -0.177 0.000 1.833 287 C HN 0.174 nan 8.230 nan 0.000 0.532 288 A N 0.405 123.129 122.820 -0.161 0.000 2.594 288 A HA 0.781 5.101 4.320 -0.001 0.000 0.291 288 A C -0.432 177.149 177.584 -0.005 0.000 1.105 288 A CA 0.259 52.210 52.037 -0.144 0.000 0.694 288 A CB 0.911 19.669 19.000 -0.404 0.000 1.291 288 A HN 0.910 nan 8.150 nan 0.000 0.410 289 S N -0.449 115.288 115.700 0.062 0.000 2.634 289 S HA 0.741 5.210 4.470 -0.001 0.000 0.296 289 S C 0.414 175.118 174.600 0.174 0.000 1.104 289 S CA 0.073 58.340 58.200 0.112 0.000 0.920 289 S CB 1.350 64.592 63.200 0.071 0.000 1.111 289 S HN 2.593 nan 8.310 nan 0.000 0.493 290 A N -0.149 122.772 122.820 0.168 0.000 2.704 290 A HA -0.201 4.118 4.320 -0.001 0.000 0.299 290 A C 0.324 178.034 177.584 0.210 0.000 1.507 290 A CA 1.440 53.572 52.037 0.159 0.000 0.776 290 A CB -2.294 16.771 19.000 0.108 0.000 1.027 290 A HN 1.342 nan 8.150 nan 0.000 0.475 291 F N -0.858 119.150 119.950 0.096 0.000 2.479 291 F HA 0.558 5.086 4.527 0.002 0.000 0.280 291 F C 1.297 177.167 175.800 0.116 0.000 0.982 291 F CA 0.966 59.016 58.000 0.083 0.000 1.276 291 F CB 0.187 39.221 39.000 0.056 0.000 1.137 291 F HN 0.631 nan 8.300 nan 0.000 0.660 292 A N 2.998 125.933 122.820 0.192 0.000 2.399 292 A HA 0.668 4.988 4.320 -0.001 0.000 0.327 292 A C -0.704 177.145 177.584 0.441 0.000 1.367 292 A CA -0.434 51.708 52.037 0.176 0.000 0.842 292 A CB -0.343 18.771 19.000 0.190 0.000 1.142 292 A HN 0.408 nan 8.150 nan 0.000 0.495 293 M N 1.138 120.897 119.600 0.264 0.000 2.421 293 M HA 0.688 5.168 4.480 -0.001 0.000 0.287 293 M C -1.815 174.503 176.300 0.029 0.000 1.183 293 M CA -0.445 54.989 55.300 0.223 0.000 0.916 293 M CB 1.868 34.556 32.600 0.147 0.000 1.701 293 M HN 0.438 nan 8.290 nan 0.000 0.470 294 Q N 0.820 120.476 119.800 -0.239 0.000 2.389 294 Q HA 0.413 4.753 4.340 -0.001 0.000 0.277 294 Q C 0.176 175.980 176.000 -0.327 0.000 1.082 294 Q CA -0.771 54.796 55.803 -0.394 0.000 0.810 294 Q CB 2.971 31.337 28.738 -0.620 0.000 1.374 294 Q HN 0.880 nan 8.270 nan 0.000 0.422 295 T N 1.034 115.510 114.554 -0.131 0.000 2.653 295 T HA -0.130 4.220 4.350 -0.001 0.000 0.268 295 T C 1.206 175.889 174.700 -0.028 0.000 1.035 295 T CA 1.252 63.319 62.100 -0.054 0.000 1.154 295 T CB 0.036 68.890 68.868 -0.023 0.000 0.862 295 T HN 0.391 nan 8.240 nan 0.000 0.441 296 L N 0.725 121.964 121.223 0.026 0.000 2.629 296 L HA 0.198 4.537 4.340 -0.001 0.000 0.230 296 L C 0.494 177.439 176.870 0.125 0.000 1.151 296 L CA 0.349 55.257 54.840 0.113 0.000 0.924 296 L CB -1.268 40.906 42.059 0.192 0.000 1.137 296 L HN 0.464 nan 8.230 nan 0.000 0.457 297 H N 0.077 119.064 119.070 -0.138 0.000 2.964 297 H HA 0.138 4.694 4.556 -0.000 0.000 0.328 297 H C 1.246 176.446 175.328 -0.213 0.000 1.030 297 H CA 0.387 56.232 56.048 -0.339 0.000 1.445 297 H CB 0.634 30.143 29.762 -0.423 0.000 1.449 297 H HN 0.408 nan 8.280 nan 0.000 0.581 298 G N 3.168 111.883 108.800 -0.142 0.000 2.179 298 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.257 298 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.257 298 G C 0.032 174.824 174.900 -0.181 0.000 1.010 298 G CA 0.353 45.297 45.100 -0.260 0.000 0.736 298 G HN 0.922 nan 8.290 nan 0.000 0.513 299 N N 0.098 118.739 118.700 -0.099 0.000 2.441 299 N HA 0.414 5.153 4.740 -0.001 0.000 0.251 299 N C -0.513 174.943 175.510 -0.091 0.000 1.242 299 N CA -0.749 52.267 53.050 -0.057 0.000 0.898 299 N CB 1.045 39.533 38.487 0.003 0.000 1.100 299 N HN 0.126 nan 8.380 nan 0.000 0.443 300 P HA -0.118 nan 4.420 nan 0.000 0.219 300 P C 1.086 178.351 177.300 -0.057 0.000 1.150 300 P CA 1.140 64.199 63.100 -0.068 0.000 0.814 300 P CB 0.118 31.794 31.700 -0.040 0.000 0.787 301 I N -0.131 120.417 120.570 -0.037 0.000 2.202 301 I HA -0.191 3.979 4.170 -0.001 0.000 0.242 301 I C 2.514 178.613 176.117 -0.029 0.000 1.091 301 I CA 1.409 62.695 61.300 -0.023 0.000 1.368 301 I CB -0.934 37.062 38.000 -0.008 0.000 1.058 301 I HN -0.088 nan 8.210 nan 0.000 0.410 302 S N 0.728 116.407 115.700 -0.035 0.000 2.368 302 S HA -0.173 4.296 4.470 -0.001 0.000 0.225 302 S C 2.249 176.797 174.600 -0.087 0.000 1.030 302 S CA 1.414 59.591 58.200 -0.039 0.000 0.999 302 S CB -0.386 62.801 63.200 -0.021 0.000 0.844 302 S HN 0.543 nan 8.310 nan 0.000 0.459 303 A N 1.464 124.192 122.820 -0.153 0.000 1.930 303 A HA 0.176 4.495 4.320 -0.001 0.000 0.217 303 A C 2.349 179.869 177.584 -0.107 0.000 1.175 303 A CA 1.576 53.486 52.037 -0.212 0.000 0.627 303 A CB -1.042 17.774 19.000 -0.307 0.000 0.815 303 A HN 0.501 nan 8.150 nan 0.000 0.443 304 A N 0.087 122.866 122.820 -0.069 0.000 1.883 304 A HA 0.085 4.405 4.320 -0.001 0.000 0.217 304 A C 2.517 180.091 177.584 -0.017 0.000 1.186 304 A CA 2.311 54.329 52.037 -0.032 0.000 0.624 304 A CB -1.074 17.914 19.000 -0.020 0.000 0.822 304 A HN 1.076 nan 8.150 nan 0.000 0.444 305 A N -0.604 122.207 122.820 -0.014 0.000 1.902 305 A HA 0.132 4.452 4.320 -0.001 0.000 0.217 305 A C 2.441 180.022 177.584 -0.003 0.000 1.181 305 A CA 1.926 53.963 52.037 -0.000 0.000 0.623 305 A CB -1.433 17.572 19.000 0.009 0.000 0.818 305 A HN 0.785 nan 8.150 nan 0.000 0.443 306 G N -0.428 108.365 108.800 -0.011 0.000 2.442 306 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.219 306 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.219 306 G C 1.576 176.484 174.900 0.012 0.000 1.141 306 G CA 1.023 46.126 45.100 0.005 0.000 0.763 306 G HN 0.430 nan 8.290 nan 0.000 0.554 307 L N 0.343 121.568 121.223 0.003 0.000 2.109 307 L HA 0.071 4.411 4.340 -0.001 0.000 0.207 307 L C 3.265 180.140 176.870 0.008 0.000 1.086 307 L CA 0.989 55.837 54.840 0.013 0.000 0.760 307 L CB -0.213 41.852 42.059 0.010 0.000 0.910 307 L HN 0.324 nan 8.230 nan 0.000 0.437 308 A N -0.838 121.984 122.820 0.003 0.000 1.972 308 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 308 A C 2.178 179.744 177.584 -0.030 0.000 1.169 308 A CA 1.528 53.564 52.037 -0.000 0.000 0.635 308 A CB -0.600 18.407 19.000 0.012 0.000 0.810 308 A HN 0.276 nan 8.150 nan 0.000 0.446 309 V N 0.062 119.956 119.914 -0.032 0.000 2.307 309 V HA -0.239 3.881 4.120 -0.001 0.000 0.245 309 V C 2.547 178.618 176.094 -0.039 0.000 1.045 309 V CA 1.949 64.217 62.300 -0.053 0.000 1.024 309 V CB -0.744 31.061 31.823 -0.030 0.000 0.651 309 V HN 0.583 nan 8.190 nan 0.000 0.449 310 L N -0.426 120.791 121.223 -0.010 0.000 2.056 310 L HA -0.178 4.162 4.340 -0.001 0.000 0.207 310 L C 2.548 179.414 176.870 -0.006 0.000 1.078 310 L CA 1.656 56.494 54.840 -0.002 0.000 0.749 310 L CB -0.656 41.417 42.059 0.024 0.000 0.901 310 L HN 0.366 nan 8.230 nan 0.000 0.433 311 E N -0.380 119.819 120.200 -0.001 0.000 2.077 311 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 311 E C 2.131 178.729 176.600 -0.003 0.000 0.989 311 E CA 1.754 58.157 56.400 0.004 0.000 0.800 311 E CB -0.065 29.642 29.700 0.013 0.000 0.746 311 E HN 0.440 nan 8.360 nan 0.000 0.452 312 T N 1.251 115.793 114.554 -0.021 0.000 2.777 312 T HA -0.093 4.257 4.350 -0.001 0.000 0.266 312 T C 1.963 176.640 174.700 -0.039 0.000 1.040 312 T CA 0.697 62.777 62.100 -0.033 0.000 1.141 312 T CB -0.161 68.640 68.868 -0.111 0.000 0.868 312 T HN 0.094 nan 8.240 nan 0.000 0.444 313 I N 1.314 121.856 120.570 -0.048 0.000 2.118 313 I HA -0.250 3.920 4.170 -0.001 0.000 0.241 313 I C 2.502 178.600 176.117 -0.032 0.000 1.070 313 I CA 1.666 62.939 61.300 -0.045 0.000 1.327 313 I CB -0.341 37.628 38.000 -0.052 0.000 1.034 313 I HN 0.208 nan 8.210 nan 0.000 0.405 314 D N 0.458 120.845 120.400 -0.023 0.000 2.084 314 D HA -0.229 4.411 4.640 -0.001 0.000 0.194 314 D C 2.317 178.613 176.300 -0.007 0.000 0.990 314 D CA 1.349 55.341 54.000 -0.014 0.000 0.826 314 D CB -0.070 40.727 40.800 -0.005 0.000 0.971 314 D HN 0.086 nan 8.370 nan 0.000 0.453 315 R N -0.048 120.451 120.500 -0.000 0.000 2.081 315 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 315 R C 0.556 176.861 176.300 0.009 0.000 1.131 315 R CA 1.736 57.841 56.100 0.008 0.000 0.960 315 R CB -0.033 30.278 30.300 0.018 0.000 0.856 315 R HN 0.086 nan 8.270 nan 0.000 0.436 316 D N 0.488 120.892 120.400 0.006 0.000 2.342 316 D HA 0.012 4.652 4.640 -0.001 0.000 0.221 316 D C -0.486 175.812 176.300 -0.003 0.000 1.101 316 D CA 0.246 54.250 54.000 0.008 0.000 0.837 316 D CB -0.012 40.798 40.800 0.017 0.000 0.938 316 D HN 0.187 nan 8.370 nan 0.000 0.508 317 D N 0.657 121.051 120.400 -0.010 0.000 2.810 317 D HA -0.212 4.428 4.640 -0.001 0.000 0.224 317 D C 1.143 177.431 176.300 -0.020 0.000 1.222 317 D CA 0.162 54.152 54.000 -0.016 0.000 0.698 317 D CB -0.784 40.008 40.800 -0.013 0.000 0.961 317 D HN 0.299 nan 8.370 nan 0.000 0.403 318 L N 0.091 121.299 121.223 -0.026 0.000 2.131 318 L HA -0.089 4.250 4.340 -0.001 0.000 0.210 318 L C -0.489 176.365 176.870 -0.028 0.000 1.092 318 L CA 0.875 55.698 54.840 -0.028 0.000 0.759 318 L CB -1.096 40.940 42.059 -0.039 0.000 0.903 318 L HN 0.255 nan 8.230 nan 0.000 0.435 319 P HA -0.181 nan 4.420 nan 0.000 0.215 319 P C 1.528 178.818 177.300 -0.016 0.000 1.153 319 P CA 1.798 64.879 63.100 -0.030 0.000 0.853 319 P CB 0.032 31.701 31.700 -0.052 0.000 0.788 320 A N -0.948 121.861 122.820 -0.019 0.000 1.898 320 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 320 A C 2.112 179.691 177.584 -0.008 0.000 1.181 320 A CA 1.872 53.902 52.037 -0.012 0.000 0.620 320 A CB -1.404 17.589 19.000 -0.013 0.000 0.819 320 A HN 0.015 nan 8.150 nan 0.000 0.442 321 M N -0.100 119.493 119.600 -0.011 0.000 2.080 321 M HA -0.129 4.351 4.480 -0.001 0.000 0.260 321 M C 2.496 178.789 176.300 -0.013 0.000 1.068 321 M CA 1.672 56.965 55.300 -0.012 0.000 1.109 321 M CB -1.753 30.839 32.600 -0.013 0.000 1.342 321 M HN 0.470 nan 8.290 nan 0.000 0.405 322 A N -0.339 122.475 122.820 -0.010 0.000 1.933 322 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 322 A C 2.136 179.722 177.584 0.003 0.000 1.175 322 A CA 2.056 54.090 52.037 -0.005 0.000 0.628 322 A CB -0.627 18.373 19.000 0.001 0.000 0.814 322 A HN 0.481 nan 8.150 nan 0.000 0.444 323 E N 0.398 120.604 120.200 0.010 0.000 2.031 323 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 323 E C 2.181 178.784 176.600 0.005 0.000 0.994 323 E CA 1.550 57.961 56.400 0.019 0.000 0.800 323 E CB -0.376 29.339 29.700 0.025 0.000 0.752 323 E HN 0.488 nan 8.360 nan 0.000 0.447 324 R N 0.236 120.734 120.500 -0.003 0.000 2.082 324 R HA -0.104 4.235 4.340 -0.001 0.000 0.234 324 R C 2.437 178.724 176.300 -0.021 0.000 1.136 324 R CA 2.013 58.108 56.100 -0.009 0.000 0.935 324 R CB -0.295 29.999 30.300 -0.011 0.000 0.842 324 R HN 0.156 nan 8.270 nan 0.000 0.430 325 K N -0.931 119.451 120.400 -0.029 0.000 2.209 325 K HA -0.073 4.247 4.320 -0.001 0.000 0.204 325 K C 1.969 178.538 176.600 -0.052 0.000 1.048 325 K CA 1.147 57.404 56.287 -0.049 0.000 0.940 325 K CB -0.170 32.299 32.500 -0.051 0.000 0.729 325 K HN 0.313 nan 8.250 nan 0.000 0.451 326 G N 0.888 109.668 108.800 -0.033 0.000 2.403 326 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.216 326 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.216 326 G C 1.421 176.298 174.900 -0.038 0.000 1.154 326 G CA 0.157 45.237 45.100 -0.033 0.000 0.784 326 G HN 0.127 nan 8.290 nan 0.000 0.538 327 R N -0.556 119.930 120.500 -0.025 0.000 2.066 327 R HA 0.025 4.365 4.340 -0.001 0.000 0.232 327 R C 2.512 178.793 176.300 -0.031 0.000 1.131 327 R CA 1.016 57.103 56.100 -0.022 0.000 0.955 327 R CB -0.703 29.592 30.300 -0.008 0.000 0.851 327 R HN 0.362 nan 8.270 nan 0.000 0.432 328 L N 1.250 122.453 121.223 -0.033 0.000 1.990 328 L HA -0.232 4.108 4.340 -0.001 0.000 0.213 328 L C 2.284 179.118 176.870 -0.060 0.000 1.072 328 L CA 1.568 56.388 54.840 -0.035 0.000 0.755 328 L CB -0.588 41.437 42.059 -0.057 0.000 0.889 328 L HN 0.123 nan 8.230 nan 0.000 0.432 329 L N -0.522 120.643 121.223 -0.096 0.000 2.012 329 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 329 L C 2.679 179.458 176.870 -0.152 0.000 1.073 329 L CA 1.794 56.546 54.840 -0.146 0.000 0.748 329 L CB -0.575 41.376 42.059 -0.180 0.000 0.891 329 L HN 0.225 nan 8.230 nan 0.000 0.431 330 R N -0.648 119.786 120.500 -0.110 0.000 2.092 330 R HA -0.137 4.202 4.340 -0.001 0.000 0.231 330 R C 1.945 178.204 176.300 -0.068 0.000 1.119 330 R CA 1.275 57.320 56.100 -0.092 0.000 0.970 330 R CB -0.489 29.776 30.300 -0.057 0.000 0.864 330 R HN 0.415 nan 8.270 nan 0.000 0.440 331 D N -0.127 120.245 120.400 -0.048 0.000 2.127 331 D HA -0.162 4.478 4.640 -0.001 0.000 0.190 331 D C 1.861 178.138 176.300 -0.037 0.000 1.000 331 D CA 1.801 55.782 54.000 -0.031 0.000 0.839 331 D CB -0.632 40.160 40.800 -0.013 0.000 0.955 331 D HN 0.383 nan 8.370 nan 0.000 0.446 332 G N 0.201 108.977 108.800 -0.039 0.000 2.422 332 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.218 332 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.218 332 G C 1.782 176.648 174.900 -0.057 0.000 1.146 332 G CA 0.314 45.395 45.100 -0.033 0.000 0.769 332 G HN 0.270 nan 8.290 nan 0.000 0.547 333 L N 0.648 121.814 121.223 -0.095 0.000 2.156 333 L HA -0.029 4.310 4.340 -0.001 0.000 0.208 333 L C 3.113 179.941 176.870 -0.071 0.000 1.095 333 L CA 0.852 55.633 54.840 -0.098 0.000 0.770 333 L CB -0.258 41.712 42.059 -0.149 0.000 0.914 333 L HN 0.163 nan 8.230 nan 0.000 0.439 334 S N -0.479 115.185 115.700 -0.061 0.000 2.368 334 S HA -0.177 4.293 4.470 -0.001 0.000 0.224 334 S C 1.833 176.399 174.600 -0.057 0.000 1.029 334 S CA 1.003 59.172 58.200 -0.051 0.000 0.988 334 S CB -0.130 63.046 63.200 -0.039 0.000 0.838 334 S HN 0.309 nan 8.310 nan 0.000 0.462 335 E N 1.236 121.404 120.200 -0.053 0.000 2.114 335 E HA -0.141 4.209 4.350 -0.001 0.000 0.199 335 E C 1.801 178.355 176.600 -0.077 0.000 1.008 335 E CA 0.990 57.356 56.400 -0.057 0.000 0.810 335 E CB -0.438 29.238 29.700 -0.041 0.000 0.739 335 E HN 0.276 nan 8.360 nan 0.000 0.456 336 L N -0.257 120.923 121.223 -0.071 0.000 2.093 336 L HA -0.041 4.299 4.340 -0.001 0.000 0.208 336 L C 2.202 178.984 176.870 -0.147 0.000 1.085 336 L CA 1.634 56.424 54.840 -0.083 0.000 0.755 336 L CB -0.952 41.067 42.059 -0.065 0.000 0.904 336 L HN 0.137 nan 8.230 nan 0.000 0.435 337 A N -0.682 122.063 122.820 -0.125 0.000 1.902 337 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 337 A C 2.264 179.780 177.584 -0.113 0.000 1.181 337 A CA 1.579 53.548 52.037 -0.112 0.000 0.623 337 A CB -0.451 18.507 19.000 -0.070 0.000 0.818 337 A HN 0.371 nan 8.150 nan 0.000 0.443 338 K N -0.973 119.361 120.400 -0.110 0.000 2.519 338 K HA -0.076 4.244 4.320 -0.001 0.000 0.196 338 K C 1.687 178.193 176.600 -0.156 0.000 1.041 338 K CA 1.135 57.358 56.287 -0.106 0.000 0.954 338 K CB -0.050 32.400 32.500 -0.084 0.000 0.774 338 K HN 0.464 nan 8.250 nan 0.000 0.480 339 R N -1.168 119.179 120.500 -0.255 0.000 2.435 339 R HA 0.123 4.462 4.340 -0.001 0.000 0.221 339 R C -0.008 175.949 176.300 -0.571 0.000 0.885 339 R CA 0.030 55.874 56.100 -0.427 0.000 1.018 339 R CB 0.704 30.648 30.300 -0.593 0.000 1.259 339 R HN 0.099 nan 8.270 nan 0.000 0.597 340 H N 0.553 119.513 119.070 -0.184 0.000 2.792 340 H HA 0.217 4.772 4.556 -0.001 0.000 0.298 340 H C -2.123 173.112 175.328 -0.156 0.000 1.042 340 H CA -2.380 53.539 56.048 -0.215 0.000 1.300 340 H CB 1.745 31.200 29.762 -0.511 0.000 1.431 340 H HN -0.163 nan 8.280 nan 0.000 0.496 341 P HA -0.145 nan 4.420 nan 0.000 0.220 341 P C 1.640 178.974 177.300 0.055 0.000 1.144 341 P CA 0.863 63.982 63.100 0.032 0.000 0.800 341 P CB 0.419 32.143 31.700 0.041 0.000 0.772 342 L N -1.383 119.893 121.223 0.088 0.000 2.141 342 L HA -0.073 4.267 4.340 -0.001 0.000 0.209 342 L C 1.164 178.099 176.870 0.108 0.000 1.094 342 L CA 0.532 55.449 54.840 0.127 0.000 0.763 342 L CB -0.533 41.667 42.059 0.235 0.000 0.908 342 L HN -0.076 nan 8.230 nan 0.000 0.437 343 I N 0.596 121.195 120.570 0.048 0.000 2.574 343 I HA -0.060 4.110 4.170 -0.001 0.000 0.291 343 I C 1.465 177.591 176.117 0.016 0.000 1.131 343 I CA 0.070 61.385 61.300 0.024 0.000 1.352 343 I CB 0.644 38.604 38.000 -0.067 0.000 1.431 343 I HN 0.064 nan 8.210 nan 0.000 0.543 344 G N 4.359 113.169 108.800 0.017 0.000 2.595 344 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.213 344 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.213 344 G C 0.054 174.906 174.900 -0.080 0.000 1.141 344 G CA 0.270 45.387 45.100 0.028 0.000 0.806 344 G HN 0.578 nan 8.290 nan 0.000 0.530 345 D N -0.894 119.390 120.400 -0.194 0.000 2.931 345 D HA 0.413 5.052 4.640 -0.001 0.000 0.215 345 D C -1.229 174.985 176.300 -0.143 0.000 1.297 345 D CA -0.556 53.279 54.000 -0.276 0.000 0.892 345 D CB 1.580 41.912 40.800 -0.779 0.000 1.642 345 D HN -0.040 nan 8.370 nan 0.000 0.560 346 I N 3.874 124.397 120.570 -0.077 0.000 2.378 346 I HA 0.574 4.744 4.170 -0.001 0.000 0.291 346 I C 0.039 176.141 176.117 -0.025 0.000 0.992 346 I CA -0.635 60.646 61.300 -0.031 0.000 1.154 346 I CB 1.355 39.343 38.000 -0.022 0.000 1.315 346 I HN 0.321 nan 8.210 nan 0.000 0.448 347 R N 4.401 124.897 120.500 -0.006 0.000 2.739 347 R HA 0.967 5.307 4.340 -0.001 0.000 0.271 347 R C -0.679 175.632 176.300 0.017 0.000 1.010 347 R CA -0.956 55.144 56.100 -0.001 0.000 0.897 347 R CB 2.328 32.622 30.300 -0.010 0.000 1.236 347 R HN 0.788 nan 8.270 nan 0.000 0.466 348 G N 0.830 109.634 108.800 0.008 0.000 2.361 348 G HA2 0.161 4.120 3.960 -0.001 0.000 0.331 348 G HA3 0.161 4.120 3.960 -0.001 0.000 0.331 348 G C -1.750 173.136 174.900 -0.024 0.000 1.324 348 G CA -1.141 43.963 45.100 0.008 0.000 0.984 348 G HN 0.596 nan 8.290 nan 0.000 0.586 349 R N -0.258 120.220 120.500 -0.037 0.000 2.686 349 R HA 0.666 5.006 4.340 -0.001 0.000 0.283 349 R C 0.906 177.193 176.300 -0.022 0.000 0.978 349 R CA -0.094 55.959 56.100 -0.078 0.000 0.897 349 R CB 1.731 31.890 30.300 -0.235 0.000 1.192 349 R HN 2.243 nan 8.270 nan 0.000 0.457 350 G N 1.848 110.648 108.800 -0.000 0.000 2.652 350 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.318 350 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.318 350 G C 0.242 175.150 174.900 0.012 0.000 1.295 350 G CA 0.247 45.358 45.100 0.018 0.000 0.999 350 G HN 0.507 nan 8.290 nan 0.000 0.548 351 L N 1.758 122.993 121.223 0.020 0.000 2.928 351 L HA 0.568 4.907 4.340 -0.001 0.000 0.236 351 L C 1.111 178.014 176.870 0.054 0.000 1.290 351 L CA 0.407 55.262 54.840 0.026 0.000 1.099 351 L CB -0.021 42.047 42.059 0.014 0.000 1.437 351 L HN 0.726 nan 8.230 nan 0.000 0.493 352 A N 0.205 123.059 122.820 0.056 0.000 2.536 352 A HA 0.594 4.914 4.320 -0.001 0.000 0.329 352 A C -0.517 177.117 177.584 0.084 0.000 1.321 352 A CA -0.379 51.704 52.037 0.076 0.000 0.804 352 A CB 0.156 19.195 19.000 0.064 0.000 1.126 352 A HN 0.326 nan 8.150 nan 0.000 0.480 353 C N 0.940 120.327 119.300 0.146 0.000 2.561 353 C HA 0.929 5.389 4.460 -0.001 0.000 0.319 353 C C 0.776 175.930 174.990 0.273 0.000 1.198 353 C CA -0.647 58.478 59.018 0.178 0.000 1.665 353 C CB 1.489 29.315 27.740 0.142 0.000 2.258 353 C HN 0.988 nan 8.230 nan 0.000 0.493 354 G N 1.634 110.550 108.800 0.194 0.000 2.513 354 G HA2 0.686 4.646 3.960 -0.001 0.000 0.317 354 G HA3 0.686 4.646 3.960 -0.001 0.000 0.317 354 G C -1.264 173.740 174.900 0.174 0.000 1.277 354 G CA -0.397 44.794 45.100 0.153 0.000 0.955 354 G HN 0.759 nan 8.290 nan 0.000 0.484 355 M N 2.309 122.030 119.600 0.202 0.000 2.093 355 M HA 0.428 4.907 4.480 -0.001 0.000 0.297 355 M C -0.651 175.693 176.300 0.074 0.000 0.938 355 M CA -0.644 54.760 55.300 0.174 0.000 0.920 355 M CB 1.732 34.549 32.600 0.363 0.000 1.517 355 M HN 0.562 nan 8.290 nan 0.000 0.427 356 E N 4.922 125.106 120.200 -0.027 0.000 2.259 356 E HA 0.476 4.826 4.350 -0.001 0.000 0.281 356 E C -1.687 174.910 176.600 -0.005 0.000 1.027 356 E CA -0.433 55.930 56.400 -0.061 0.000 0.838 356 E CB 0.959 30.529 29.700 -0.216 0.000 1.066 356 E HN 0.734 nan 8.360 nan 0.000 0.401 357 L N 5.175 126.422 121.223 0.040 0.000 2.317 357 L HA 0.600 4.940 4.340 -0.001 0.000 0.281 357 L C -0.572 176.341 176.870 0.071 0.000 1.024 357 L CA -1.155 53.734 54.840 0.082 0.000 0.810 357 L CB 1.372 43.495 42.059 0.108 0.000 1.240 357 L HN 0.433 nan 8.230 nan 0.000 0.427 358 V N -1.682 118.285 119.914 0.089 0.000 3.007 358 V HA 0.348 4.467 4.120 -0.001 0.000 0.311 358 V C 0.380 176.521 176.094 0.078 0.000 1.120 358 V CA -0.797 61.559 62.300 0.094 0.000 0.980 358 V CB 1.467 33.375 31.823 0.142 0.000 1.033 358 V HN 0.920 nan 8.190 nan 0.000 0.429 359 C N 1.202 120.540 119.300 0.063 0.000 2.446 359 C HA 0.184 4.644 4.460 -0.001 0.000 0.279 359 C C 0.795 175.814 174.990 0.050 0.000 1.366 359 C CA 1.624 60.673 59.018 0.051 0.000 1.763 359 C CB -1.317 26.446 27.740 0.038 0.000 1.929 359 C HN 1.106 nan 8.230 nan 0.000 0.509 360 D N -2.071 118.362 120.400 0.055 0.000 2.977 360 D HA 0.230 4.869 4.640 -0.001 0.000 0.220 360 D C 0.648 176.985 176.300 0.061 0.000 1.267 360 D CA -0.541 53.488 54.000 0.048 0.000 0.884 360 D CB 0.810 41.629 40.800 0.032 0.000 1.667 360 D HN -0.083 nan 8.370 nan 0.000 0.536 361 R N 1.267 121.804 120.500 0.062 0.000 2.193 361 R HA -0.094 4.245 4.340 -0.001 0.000 0.229 361 R C 1.308 177.643 176.300 0.057 0.000 1.110 361 R CA 1.140 57.287 56.100 0.079 0.000 0.988 361 R CB 0.097 30.437 30.300 0.066 0.000 0.871 361 R HN 0.577 nan 8.270 nan 0.000 0.458 362 Q N -0.273 119.544 119.800 0.028 0.000 2.107 362 Q HA -0.025 4.315 4.340 -0.001 0.000 0.195 362 Q C 2.238 178.227 176.000 -0.019 0.000 0.964 362 Q CA 1.694 57.499 55.803 0.003 0.000 0.833 362 Q CB -0.230 28.509 28.738 0.002 0.000 0.910 362 Q HN 0.315 nan 8.270 nan 0.000 0.465 363 S N 0.629 116.326 115.700 -0.006 0.000 2.428 363 S HA -0.073 4.397 4.470 -0.001 0.000 0.230 363 S C 0.609 175.192 174.600 -0.027 0.000 1.014 363 S CA 0.322 58.512 58.200 -0.016 0.000 0.957 363 S CB -0.187 63.013 63.200 -0.000 0.000 0.784 363 S HN 0.383 nan 8.310 nan 0.000 0.499 364 R N 1.117 121.619 120.500 0.003 0.000 3.422 364 R HA -0.118 4.222 4.340 -0.001 0.000 0.267 364 R C -0.445 175.891 176.300 0.061 0.000 1.074 364 R CA 0.855 56.981 56.100 0.043 0.000 0.718 364 R CB -2.200 28.014 30.300 -0.144 0.000 1.157 364 R HN 0.651 nan 8.270 nan 0.000 0.440 365 E N 1.765 121.996 120.200 0.052 0.000 2.289 365 E HA 0.178 4.527 4.350 -0.001 0.000 0.278 365 E C -2.181 174.454 176.600 0.059 0.000 1.032 365 E CA -2.240 54.186 56.400 0.044 0.000 0.854 365 E CB 0.931 30.649 29.700 0.029 0.000 1.046 365 E HN -0.056 nan 8.360 nan 0.000 0.409 366 P HA 0.021 nan 4.420 nan 0.000 0.267 366 P C -1.264 176.048 177.300 0.021 0.000 1.209 366 P CA 0.095 63.219 63.100 0.040 0.000 0.763 366 P CB 0.761 32.475 31.700 0.024 0.000 0.816 367 A N 4.277 127.108 122.820 0.018 0.000 3.016 367 A HA 0.152 4.472 4.320 -0.001 0.000 0.303 367 A C 1.652 179.214 177.584 -0.036 0.000 1.507 367 A CA -0.374 51.667 52.037 0.006 0.000 1.196 367 A CB -0.789 18.229 19.000 0.030 0.000 1.169 367 A HN 0.515 nan 8.150 nan 0.000 0.544 368 R N 1.530 121.999 120.500 -0.050 0.000 2.066 368 R HA -0.124 4.215 4.340 -0.001 0.000 0.232 368 R C 1.992 178.227 176.300 -0.109 0.000 1.131 368 R CA 1.677 57.713 56.100 -0.107 0.000 0.955 368 R CB -0.081 30.175 30.300 -0.072 0.000 0.851 368 R HN 0.638 nan 8.270 nan 0.000 0.432 369 A N 0.767 123.560 122.820 -0.045 0.000 1.930 369 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 369 A C 1.836 179.407 177.584 -0.022 0.000 1.175 369 A CA 1.485 53.510 52.037 -0.020 0.000 0.627 369 A CB -0.254 18.746 19.000 -0.000 0.000 0.815 369 A HN 0.414 nan 8.150 nan 0.000 0.443 370 E N -0.488 119.698 120.200 -0.025 0.000 2.107 370 E HA -0.067 4.282 4.350 -0.001 0.000 0.191 370 E C 2.064 178.632 176.600 -0.053 0.000 0.982 370 E CA 1.566 57.954 56.400 -0.021 0.000 0.809 370 E CB -0.410 29.295 29.700 0.008 0.000 0.756 370 E HN 0.593 nan 8.360 nan 0.000 0.459 371 T N 0.641 115.142 114.554 -0.088 0.000 2.674 371 T HA -0.197 4.153 4.350 -0.001 0.000 0.265 371 T C 2.028 176.691 174.700 -0.061 0.000 1.039 371 T CA 1.404 63.428 62.100 -0.127 0.000 1.150 371 T CB -0.465 68.254 68.868 -0.248 0.000 0.864 371 T HN 0.283 nan 8.240 nan 0.000 0.427 372 A N 1.820 124.601 122.820 -0.066 0.000 1.908 372 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 372 A C 2.273 179.978 177.584 0.202 0.000 1.181 372 A CA 1.810 53.954 52.037 0.178 0.000 0.627 372 A CB -0.501 18.608 19.000 0.182 0.000 0.818 372 A HN 0.489 nan 8.150 nan 0.000 0.445 373 K N -0.558 119.894 120.400 0.087 0.000 2.097 373 K HA -0.005 4.314 4.320 -0.001 0.000 0.205 373 K C 1.977 178.614 176.600 0.061 0.000 1.050 373 K CA 0.926 57.256 56.287 0.070 0.000 0.938 373 K CB -0.269 32.238 32.500 0.011 0.000 0.718 373 K HN 0.404 nan 8.250 nan 0.000 0.442 374 L N 2.119 123.327 121.223 -0.026 0.000 1.989 374 L HA -0.171 4.169 4.340 -0.001 0.000 0.211 374 L C 2.135 178.957 176.870 -0.081 0.000 1.071 374 L CA 1.949 56.698 54.840 -0.151 0.000 0.749 374 L CB -0.673 41.192 42.059 -0.323 0.000 0.890 374 L HN 0.233 nan 8.230 nan 0.000 0.431 375 I N -3.713 116.878 120.570 0.035 0.000 2.353 375 I HA -0.276 3.894 4.170 -0.001 0.000 0.248 375 I C 2.661 178.815 176.117 0.063 0.000 1.119 375 I CA 1.141 62.477 61.300 0.061 0.000 1.417 375 I CB -1.023 37.083 38.000 0.175 0.000 1.078 375 I HN 0.114 nan 8.210 nan 0.000 0.421 376 Y N 1.990 122.368 120.300 0.130 0.000 2.128 376 Y HA -0.325 4.224 4.550 -0.001 0.000 0.284 376 Y C 2.909 178.797 175.900 -0.020 0.000 1.154 376 Y CA 2.284 60.443 58.100 0.099 0.000 1.149 376 Y CB -0.137 38.413 38.460 0.149 0.000 0.976 376 Y HN 0.104 nan 8.280 nan 0.000 0.505 377 R N 0.552 121.166 120.500 0.190 0.000 2.066 377 R HA -0.110 4.230 4.340 -0.001 0.000 0.232 377 R C 2.314 178.552 176.300 -0.104 0.000 1.131 377 R CA 1.512 57.644 56.100 0.053 0.000 0.955 377 R CB -1.008 29.300 30.300 0.014 0.000 0.851 377 R HN 0.385 nan 8.270 nan 0.000 0.432 378 A N -0.091 122.640 122.820 -0.148 0.000 1.892 378 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 378 A C 2.170 179.565 177.584 -0.316 0.000 1.188 378 A CA 1.810 53.723 52.037 -0.207 0.000 0.631 378 A CB -1.195 17.687 19.000 -0.197 0.000 0.822 378 A HN 0.656 nan 8.150 nan 0.000 0.447 379 Y N 0.558 120.483 120.300 -0.625 0.000 2.128 379 Y HA -0.274 4.276 4.550 -0.001 0.000 0.284 379 Y C 2.381 177.974 175.900 -0.513 0.000 1.154 379 Y CA 2.357 59.948 58.100 -0.849 0.000 1.149 379 Y CB -0.638 36.755 38.460 -1.779 0.000 0.976 379 Y HN 0.447 nan 8.280 nan 0.000 0.505 380 Q N -0.662 118.705 119.800 -0.721 0.000 2.181 380 Q HA -0.161 4.179 4.340 -0.001 0.000 0.205 380 Q C 1.744 177.488 176.000 -0.426 0.000 0.980 380 Q CA 1.315 56.759 55.803 -0.597 0.000 0.862 380 Q CB -0.147 28.464 28.738 -0.211 0.000 0.905 380 Q HN 0.395 nan 8.270 nan 0.000 0.429 381 L N -1.272 119.756 121.223 -0.325 0.000 2.558 381 L HA 0.123 4.462 4.340 -0.001 0.000 0.225 381 L C 1.157 177.888 176.870 -0.231 0.000 1.128 381 L CA 1.416 56.123 54.840 -0.222 0.000 0.868 381 L CB -0.119 41.850 42.059 -0.151 0.000 1.006 381 L HN 0.351 nan 8.230 nan 0.000 0.454 382 G N -0.093 108.513 108.800 -0.322 0.000 2.145 382 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.176 382 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.176 382 G C -0.377 174.406 174.900 -0.195 0.000 1.013 382 G CA 0.091 45.038 45.100 -0.255 0.000 0.689 382 G HN 0.163 nan 8.290 nan 0.000 0.506 383 L N 1.026 122.113 121.223 -0.227 0.000 2.372 383 L HA 0.748 5.088 4.340 -0.001 0.000 0.274 383 L C -0.120 176.613 176.870 -0.229 0.000 0.988 383 L CA -1.090 53.646 54.840 -0.173 0.000 0.833 383 L CB 2.138 44.120 42.059 -0.129 0.000 1.236 383 L HN 0.076 nan 8.230 nan 0.000 0.410 384 V N 6.040 125.838 119.914 -0.192 0.000 2.368 384 V HA 0.543 4.663 4.120 -0.001 0.000 0.266 384 V C -0.204 175.662 176.094 -0.380 0.000 1.045 384 V CA -0.295 61.855 62.300 -0.250 0.000 0.899 384 V CB 1.171 32.902 31.823 -0.154 0.000 1.006 384 V HN 0.579 nan 8.190 nan 0.000 0.470 385 V N 6.973 126.625 119.914 -0.436 0.000 2.888 385 V HA 0.649 4.769 4.120 -0.001 0.000 0.309 385 V C -1.501 174.245 176.094 -0.581 0.000 1.114 385 V CA -0.523 61.450 62.300 -0.545 0.000 0.940 385 V CB 2.313 33.930 31.823 -0.343 0.000 1.021 385 V HN 0.734 nan 8.190 nan 0.000 0.426 386 Y N 5.125 125.140 120.300 -0.476 0.000 2.567 386 Y HA 0.705 5.254 4.550 -0.001 0.000 0.333 386 Y C -0.202 175.378 175.900 -0.533 0.000 1.106 386 Y CA -0.850 56.798 58.100 -0.753 0.000 1.157 386 Y CB 1.610 39.428 38.460 -1.071 0.000 1.277 386 Y HN 0.780 nan 8.280 nan 0.000 0.490 387 Y N -1.221 118.870 120.300 -0.349 0.000 2.534 387 Y HA 0.874 5.424 4.550 -0.001 0.000 0.329 387 Y C -1.126 174.871 175.900 0.162 0.000 1.154 387 Y CA -1.252 56.784 58.100 -0.107 0.000 1.192 387 Y CB 1.126 39.542 38.460 -0.074 0.000 1.275 387 Y HN 0.484 nan 8.280 nan 0.000 0.491 388 V N 0.220 120.351 119.914 0.362 0.000 3.103 388 V HA 0.919 5.038 4.120 -0.001 0.000 0.311 388 V C -0.053 176.045 176.094 0.006 0.000 1.322 388 V CA -0.122 62.278 62.300 0.167 0.000 1.063 388 V CB 1.805 33.727 31.823 0.164 0.000 1.090 388 V HN 1.651 nan 8.190 nan 0.000 0.462 389 G N 1.042 109.707 108.800 -0.225 0.000 2.555 389 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.686 389 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.686 389 G C -0.083 174.696 174.900 -0.201 0.000 1.275 389 G CA -0.047 44.951 45.100 -0.170 0.000 0.871 389 G HN 0.753 nan 8.290 nan 0.000 0.603 390 M N 0.379 119.900 119.600 -0.132 0.000 2.117 390 M HA -0.029 4.451 4.480 -0.001 0.000 0.262 390 M C 1.674 177.938 176.300 -0.060 0.000 1.065 390 M CA 1.614 56.856 55.300 -0.097 0.000 1.114 390 M CB -0.853 31.717 32.600 -0.050 0.000 1.361 390 M HN 0.562 nan 8.290 nan 0.000 0.408 391 N N -0.136 118.539 118.700 -0.042 0.000 2.214 391 N HA 0.189 4.929 4.740 -0.001 0.000 0.214 391 N C 0.777 176.258 175.510 -0.049 0.000 1.132 391 N CA 0.633 53.668 53.050 -0.026 0.000 0.856 391 N CB 0.748 39.230 38.487 -0.009 0.000 1.020 391 N HN 0.563 nan 8.380 nan 0.000 0.509 392 G N 2.884 111.653 108.800 -0.052 0.000 2.249 392 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.273 392 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.273 392 G C 0.422 175.143 174.900 -0.299 0.000 1.036 392 G CA 0.605 45.640 45.100 -0.108 0.000 0.824 392 G HN 0.569 nan 8.290 nan 0.000 0.504 393 N N -1.152 117.473 118.700 -0.125 0.000 2.238 393 N HA 0.249 4.989 4.740 -0.001 0.000 0.235 393 N C -0.252 175.237 175.510 -0.036 0.000 1.209 393 N CA 0.160 53.149 53.050 -0.101 0.000 0.879 393 N CB 0.805 39.265 38.487 -0.044 0.000 1.136 393 N HN 0.318 nan 8.380 nan 0.000 0.517 394 V N 1.774 121.689 119.914 0.002 0.000 2.407 394 V HA 0.384 4.503 4.120 -0.001 0.000 0.291 394 V C 0.179 176.288 176.094 0.025 0.000 1.018 394 V CA -0.846 61.463 62.300 0.014 0.000 0.842 394 V CB 1.829 33.652 31.823 -0.001 0.000 0.996 394 V HN 0.114 nan 8.190 nan 0.000 0.426 395 L N 4.045 125.249 121.223 -0.032 0.000 2.410 395 L HA 0.447 4.787 4.340 -0.001 0.000 0.273 395 L C 0.435 177.076 176.870 -0.383 0.000 1.152 395 L CA 0.262 54.970 54.840 -0.219 0.000 0.855 395 L CB 0.559 42.474 42.059 -0.240 0.000 1.129 395 L HN 0.660 nan 8.230 nan 0.000 0.463 396 E N 3.010 122.904 120.200 -0.510 0.000 2.165 396 E HA 0.420 4.770 4.350 -0.001 0.000 0.266 396 E C -1.601 174.660 176.600 -0.564 0.000 0.889 396 E CA -0.644 55.542 56.400 -0.356 0.000 0.756 396 E CB 1.158 30.818 29.700 -0.067 0.000 1.131 396 E HN 0.307 nan 8.360 nan 0.000 0.411 397 F N 2.278 122.221 119.950 -0.012 0.000 2.382 397 F HA 0.260 4.786 4.527 -0.001 0.000 0.361 397 F C 0.286 176.074 175.800 -0.019 0.000 1.109 397 F CA -0.690 57.287 58.000 -0.037 0.000 1.031 397 F CB 1.864 40.845 39.000 -0.030 0.000 1.234 397 F HN 0.226 nan 8.300 nan 0.000 0.445 398 T N 1.077 115.689 114.554 0.097 0.000 3.542 398 T HA 0.344 4.694 4.350 -0.001 0.000 0.276 398 T C -2.960 171.763 174.700 0.037 0.000 1.412 398 T CA -2.139 60.007 62.100 0.076 0.000 1.664 398 T CB 0.456 69.377 68.868 0.087 0.000 0.863 398 T HN 0.090 nan 8.240 nan 0.000 0.661 399 P HA 0.340 nan 4.420 nan 0.000 0.274 399 P C -2.699 174.583 177.300 -0.029 0.000 1.246 399 P CA -1.621 61.479 63.100 -0.001 0.000 0.795 399 P CB -0.407 31.296 31.700 0.004 0.000 1.006 400 P HA -0.002 nan 4.420 nan 0.000 0.263 400 P C 1.050 178.313 177.300 -0.061 0.000 1.168 400 P CA 0.626 63.665 63.100 -0.101 0.000 0.759 400 P CB 0.083 31.693 31.700 -0.150 0.000 0.782 401 L N 1.971 123.159 121.223 -0.058 0.000 2.465 401 L HA -0.085 4.254 4.340 -0.001 0.000 0.224 401 L C 1.731 178.580 176.870 -0.035 0.000 1.145 401 L CA 1.548 56.363 54.840 -0.041 0.000 0.834 401 L CB -0.949 41.085 42.059 -0.043 0.000 0.944 401 L HN 0.468 nan 8.230 nan 0.000 0.451 402 T N -3.030 111.503 114.554 -0.035 0.000 3.122 402 T HA 0.183 4.533 4.350 -0.001 0.000 0.250 402 T C 0.689 175.385 174.700 -0.007 0.000 1.067 402 T CA -0.360 61.738 62.100 -0.003 0.000 0.966 402 T CB -0.237 68.660 68.868 0.048 0.000 1.002 402 T HN 0.093 nan 8.240 nan 0.000 0.542 403 I N 4.309 124.863 120.570 -0.026 0.000 2.826 403 I HA 0.059 4.229 4.170 -0.001 0.000 0.295 403 I C 0.858 176.953 176.117 -0.037 0.000 1.213 403 I CA 0.126 61.408 61.300 -0.031 0.000 1.436 403 I CB 0.678 38.654 38.000 -0.039 0.000 1.348 403 I HN 0.388 nan 8.210 nan 0.000 0.570 404 T N 2.146 116.678 114.554 -0.037 0.000 2.882 404 T HA 0.167 4.517 4.350 -0.001 0.000 0.287 404 T C 0.976 175.621 174.700 -0.092 0.000 1.014 404 T CA -0.141 61.931 62.100 -0.046 0.000 1.049 404 T CB 1.474 70.325 68.868 -0.027 0.000 1.001 404 T HN 0.790 nan 8.240 nan 0.000 0.525 405 E N 1.277 121.409 120.200 -0.113 0.000 2.118 405 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 405 E C 1.735 178.153 176.600 -0.304 0.000 0.992 405 E CA 1.819 58.077 56.400 -0.235 0.000 0.804 405 E CB -0.837 28.767 29.700 -0.159 0.000 0.741 405 E HN 0.730 nan 8.360 nan 0.000 0.458 406 T N 0.953 115.453 114.554 -0.089 0.000 2.720 406 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 406 T C 1.204 175.891 174.700 -0.022 0.000 1.037 406 T CA 1.435 63.538 62.100 0.005 0.000 1.144 406 T CB -0.408 68.478 68.868 0.029 0.000 0.864 406 T HN 0.269 nan 8.240 nan 0.000 0.444 407 D N 0.760 121.129 120.400 -0.051 0.000 2.144 407 D HA -0.003 4.636 4.640 -0.001 0.000 0.199 407 D C 2.049 178.310 176.300 -0.064 0.000 0.984 407 D CA 0.761 54.736 54.000 -0.042 0.000 0.834 407 D CB -0.272 40.507 40.800 -0.036 0.000 0.955 407 D HN 0.376 nan 8.370 nan 0.000 0.465 408 I N 0.664 121.151 120.570 -0.139 0.000 2.252 408 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 408 I C 2.340 178.384 176.117 -0.122 0.000 1.102 408 I CA 0.890 62.089 61.300 -0.169 0.000 1.385 408 I CB -0.159 37.688 38.000 -0.255 0.000 1.064 408 I HN 0.065 nan 8.210 nan 0.000 0.414 409 H N 0.818 119.869 119.070 -0.030 0.000 2.321 409 H HA -0.190 4.366 4.556 -0.000 0.000 0.300 409 H C 2.161 177.475 175.328 -0.022 0.000 1.087 409 H CA 1.411 57.443 56.048 -0.027 0.000 1.319 409 H CB -0.430 29.319 29.762 -0.022 0.000 1.379 409 H HN 0.266 nan 8.280 nan 0.000 0.501 410 K N 0.645 121.101 120.400 0.094 0.000 2.063 410 K HA -0.107 4.212 4.320 -0.001 0.000 0.208 410 K C 2.351 178.963 176.600 0.020 0.000 1.048 410 K CA 1.158 57.471 56.287 0.043 0.000 0.928 410 K CB -0.048 32.464 32.500 0.020 0.000 0.713 410 K HN 0.198 nan 8.250 nan 0.000 0.442 411 A N 1.141 123.964 122.820 0.005 0.000 1.940 411 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 411 A C 2.086 179.680 177.584 0.016 0.000 1.176 411 A CA 1.332 53.369 52.037 -0.001 0.000 0.631 411 A CB -0.560 18.432 19.000 -0.013 0.000 0.814 411 A HN 0.322 nan 8.150 nan 0.000 0.446 412 L N -0.870 120.365 121.223 0.020 0.000 2.093 412 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 412 L C 2.397 179.302 176.870 0.057 0.000 1.085 412 L CA 1.685 56.545 54.840 0.034 0.000 0.755 412 L CB -0.514 41.567 42.059 0.037 0.000 0.904 412 L HN 0.450 nan 8.230 nan 0.000 0.435 413 D N 0.275 120.705 120.400 0.050 0.000 2.117 413 D HA -0.174 4.465 4.640 -0.001 0.000 0.198 413 D C 2.283 178.608 176.300 0.041 0.000 0.982 413 D CA 1.164 55.190 54.000 0.044 0.000 0.828 413 D CB 0.035 40.852 40.800 0.029 0.000 0.967 413 D HN 0.178 nan 8.370 nan 0.000 0.464 414 L N 0.076 121.312 121.223 0.023 0.000 2.141 414 L HA -0.075 4.264 4.340 -0.001 0.000 0.209 414 L C 2.553 179.432 176.870 0.015 0.000 1.094 414 L CA 0.412 55.252 54.840 0.000 0.000 0.763 414 L CB -0.288 41.752 42.059 -0.032 0.000 0.908 414 L HN 0.244 nan 8.230 nan 0.000 0.437 415 L N -0.144 121.115 121.223 0.059 0.000 2.072 415 L HA -0.212 4.128 4.340 -0.001 0.000 0.205 415 L C 2.234 179.240 176.870 0.225 0.000 1.079 415 L CA 1.527 56.436 54.840 0.116 0.000 0.752 415 L CB -0.231 41.935 42.059 0.179 0.000 0.906 415 L HN 0.315 nan 8.230 nan 0.000 0.436 416 D N 0.079 120.604 120.400 0.208 0.000 2.104 416 D HA -0.278 4.362 4.640 -0.001 0.000 0.194 416 D C 2.240 178.657 176.300 0.194 0.000 0.994 416 D CA 1.413 55.564 54.000 0.252 0.000 0.830 416 D CB 0.052 40.964 40.800 0.186 0.000 0.959 416 D HN 0.057 nan 8.370 nan 0.000 0.452 417 R N -0.428 120.138 120.500 0.109 0.000 2.096 417 R HA -0.009 4.331 4.340 -0.001 0.000 0.235 417 R C 2.124 178.442 176.300 0.029 0.000 1.127 417 R CA 1.407 57.545 56.100 0.063 0.000 0.968 417 R CB -0.263 30.052 30.300 0.025 0.000 0.861 417 R HN 0.202 nan 8.270 nan 0.000 0.440 418 A N -0.570 122.246 122.820 -0.006 0.000 1.968 418 A HA -0.054 4.266 4.320 -0.001 0.000 0.217 418 A C 1.853 179.344 177.584 -0.155 0.000 1.169 418 A CA 0.759 52.740 52.037 -0.093 0.000 0.638 418 A CB -0.502 18.405 19.000 -0.156 0.000 0.812 418 A HN 0.367 nan 8.150 nan 0.000 0.446 419 F N 0.580 120.419 119.950 -0.184 0.000 2.186 419 F HA -0.137 4.390 4.527 -0.001 0.000 0.299 419 F C 2.711 178.376 175.800 -0.225 0.000 1.090 419 F CA 1.719 59.513 58.000 -0.343 0.000 1.307 419 F CB 0.008 38.458 39.000 -0.916 0.000 1.019 419 F HN 0.151 nan 8.300 nan 0.000 0.489 420 S N -0.945 114.802 115.700 0.079 0.000 2.428 420 S HA -0.101 4.369 4.470 -0.001 0.000 0.230 420 S C 1.238 175.880 174.600 0.070 0.000 1.014 420 S CA 0.859 59.137 58.200 0.130 0.000 0.957 420 S CB -0.219 63.076 63.200 0.159 0.000 0.784 420 S HN 0.397 nan 8.310 nan 0.000 0.499 421 E N 0.444 120.664 120.200 0.032 0.000 2.496 421 E HA 0.257 4.607 4.350 -0.001 0.000 0.200 421 E C 1.189 177.791 176.600 0.003 0.000 1.016 421 E CA -0.185 56.225 56.400 0.017 0.000 0.962 421 E CB 0.193 29.898 29.700 0.008 0.000 1.071 421 E HN 0.321 nan 8.360 nan 0.000 0.457 422 L N 0.892 122.113 121.223 -0.003 0.000 2.093 422 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 422 L C 2.260 179.130 176.870 0.000 0.000 1.085 422 L CA 1.571 56.399 54.840 -0.019 0.000 0.755 422 L CB -0.077 41.960 42.059 -0.037 0.000 0.904 422 L HN 0.152 nan 8.230 nan 0.000 0.435 423 S N -0.194 115.513 115.700 0.012 0.000 2.469 423 S HA -0.101 4.369 4.470 -0.001 0.000 0.238 423 S C 2.052 176.657 174.600 0.008 0.000 0.998 423 S CA 0.667 58.875 58.200 0.012 0.000 0.957 423 S CB -0.679 62.533 63.200 0.020 0.000 0.764 423 S HN 0.500 nan 8.310 nan 0.000 0.514 424 A N 1.234 124.061 122.820 0.011 0.000 2.076 424 A HA 0.145 4.465 4.320 -0.001 0.000 0.220 424 A C 1.082 178.669 177.584 0.005 0.000 1.160 424 A CA 0.928 52.972 52.037 0.012 0.000 0.653 424 A CB -0.763 18.247 19.000 0.018 0.000 0.801 424 A HN 0.454 nan 8.150 nan 0.000 0.455 425 V N 2.202 122.113 119.914 -0.005 0.000 2.389 425 V HA 0.263 4.383 4.120 -0.001 0.000 0.264 425 V C 0.812 176.870 176.094 -0.060 0.000 1.049 425 V CA -0.058 62.214 62.300 -0.046 0.000 0.932 425 V CB 0.424 32.213 31.823 -0.057 0.000 1.011 425 V HN 0.544 nan 8.190 nan 0.000 0.475 426 S N 4.278 119.937 115.700 -0.069 0.000 2.585 426 S HA 0.149 4.619 4.470 -0.001 0.000 0.273 426 S C 1.046 175.609 174.600 -0.062 0.000 1.339 426 S CA -0.535 57.635 58.200 -0.049 0.000 1.028 426 S CB 0.587 63.768 63.200 -0.032 0.000 0.906 426 S HN 0.661 nan 8.310 nan 0.000 0.528 427 N N 1.634 120.315 118.700 -0.031 0.000 2.364 427 N HA -0.145 4.595 4.740 -0.001 0.000 0.183 427 N C 1.706 177.205 175.510 -0.018 0.000 1.022 427 N CA 1.577 54.615 53.050 -0.019 0.000 0.883 427 N CB -0.301 38.184 38.487 -0.004 0.000 0.965 427 N HN 0.980 nan 8.380 nan 0.000 0.438 428 E N 0.923 121.109 120.200 -0.023 0.000 2.230 428 E HA -0.046 4.304 4.350 -0.001 0.000 0.192 428 E C 1.509 178.096 176.600 -0.023 0.000 0.987 428 E CA 0.656 57.046 56.400 -0.017 0.000 0.841 428 E CB -0.109 29.584 29.700 -0.012 0.000 0.783 428 E HN 0.262 nan 8.360 nan 0.000 0.481 429 E N 0.169 120.335 120.200 -0.056 0.000 2.077 429 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 429 E C 1.873 178.434 176.600 -0.065 0.000 0.989 429 E CA 1.072 57.416 56.400 -0.095 0.000 0.800 429 E CB -0.020 29.518 29.700 -0.269 0.000 0.746 429 E HN 0.287 nan 8.360 nan 0.000 0.452 430 I N 0.573 121.088 120.570 -0.091 0.000 2.394 430 I HA -0.165 4.004 4.170 -0.001 0.000 0.251 430 I C 2.004 178.220 176.117 0.165 0.000 1.136 430 I CA 0.857 62.196 61.300 0.064 0.000 1.425 430 I CB -0.136 37.885 38.000 0.034 0.000 1.079 430 I HN 0.001 nan 8.210 nan 0.000 0.425 431 A N -0.713 122.149 122.820 0.070 0.000 2.168 431 A HA -0.129 4.190 4.320 -0.001 0.000 0.215 431 A C 1.991 179.564 177.584 -0.018 0.000 1.152 431 A CA 0.731 52.793 52.037 0.042 0.000 0.716 431 A CB -0.398 18.609 19.000 0.012 0.000 0.794 431 A HN 0.407 nan 8.150 nan 0.000 0.465 432 Q N -1.029 118.727 119.800 -0.073 0.000 2.364 432 Q HA 0.015 4.355 4.340 -0.001 0.000 0.207 432 Q C -0.703 174.917 176.000 -0.633 0.000 0.970 432 Q CA 0.781 56.348 55.803 -0.393 0.000 0.888 432 Q CB -0.196 28.179 28.738 -0.605 0.000 0.951 432 Q HN 0.700 nan 8.270 nan 0.000 0.469 433 F N -0.884 119.105 119.950 0.064 0.000 2.496 433 F HA 0.445 4.971 4.527 -0.001 0.000 0.341 433 F C 0.842 176.643 175.800 0.001 0.000 1.134 433 F CA -0.688 57.330 58.000 0.030 0.000 0.968 433 F CB 1.273 40.319 39.000 0.076 0.000 1.205 433 F HN -0.184 nan 8.300 nan 0.000 0.436 434 A N 2.895 125.750 122.820 0.059 0.000 2.019 434 A HA 0.292 4.611 4.320 -0.001 0.000 0.219 434 A C 1.915 179.511 177.584 0.020 0.000 1.164 434 A CA 1.317 53.366 52.037 0.021 0.000 0.644 434 A CB -1.146 17.833 19.000 -0.035 0.000 0.805 434 A HN 1.255 nan 8.150 nan 0.000 0.449 435 G N -1.585 107.130 108.800 -0.142 0.000 2.596 435 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.295 435 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.295 435 G C 0.165 174.886 174.900 -0.298 0.000 1.240 435 G CA 0.381 45.257 45.100 -0.373 0.000 0.985 435 G HN 0.680 nan 8.290 nan 0.000 0.555 436 W N 0.000 121.264 121.300 -0.059 0.000 2.388 436 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 436 W CA 0.000 57.336 57.345 -0.014 0.000 1.226 436 W CB 0.000 29.519 29.460 0.098 0.000 1.126 436 W HN 0.000 nan 8.180 nan 0.000 0.535