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 2i6r_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQQLINSLFM EAFANPWLAX XEDQARLDLA QLVAEGDRLA FSTDSYVIDP DATA SEQUENCE LFFPGGNIGK LAICGTANDV AVSGAIPRYL SCGFILEEGL PMETLKAVVT DATA SEQUENCE SMAETARTAG IAIVTGDTKV VQRGAADKLF INTAGMGAIP TNIHWGAQTL DATA SEQUENCE TAGDILLVSG TLGDHGATIL NLREQLXXXX XLVSDCAVLT PLIQTLRDIP DATA SEQUENCE GVKALRDATR GGVNAVVHEF AAACGCGIEI SESALPVKPA VRGVCELLGL DATA SEQUENCE DALNFANEGK LVIAVERNAA EQVLAALHSH PLGKDAALIG EVVERKGVRL DATA SEQUENCE AGLYGVKRTL DLPHAEPLPR IC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 Q N 1.112 120.906 119.800 -0.009 0.000 1.994 2 Q HA 0.058 4.398 4.340 0.000 0.000 0.198 2 Q C 1.571 177.566 176.000 -0.007 0.000 0.976 2 Q CA 2.594 58.400 55.803 0.006 0.000 0.828 2 Q CB -0.328 28.425 28.738 0.024 0.000 0.894 2 Q HN 0.735 nan 8.270 nan 0.000 0.432 3 Q N -0.251 119.542 119.800 -0.011 0.000 2.482 3 Q HA 0.045 4.385 4.340 0.000 0.000 0.209 3 Q C 1.745 177.709 176.000 -0.060 0.000 0.961 3 Q CA 0.143 55.934 55.803 -0.020 0.000 0.945 3 Q CB 0.092 28.827 28.738 -0.005 0.000 1.012 3 Q HN 0.417 nan 8.270 nan 0.000 0.515 4 L N -0.249 120.928 121.223 -0.078 0.000 2.068 4 L HA -0.109 4.231 4.340 0.000 0.000 0.204 4 L C 1.896 178.645 176.870 -0.203 0.000 1.076 4 L CA 0.976 55.747 54.840 -0.115 0.000 0.753 4 L CB 0.057 42.061 42.059 -0.093 0.000 0.910 4 L HN 0.210 nan 8.230 nan 0.000 0.439 5 I N 0.203 120.645 120.570 -0.213 0.000 2.202 5 I HA -0.314 3.856 4.170 0.000 0.000 0.242 5 I C 2.376 178.128 176.117 -0.609 0.000 1.091 5 I CA 1.470 62.537 61.300 -0.389 0.000 1.368 5 I CB -0.656 37.225 38.000 -0.198 0.000 1.058 5 I HN 0.448 nan 8.210 nan 0.000 0.410 6 N N 0.530 119.108 118.700 -0.203 0.000 2.205 6 N HA -0.226 4.514 4.740 0.000 0.000 0.186 6 N C 1.901 177.347 175.510 -0.106 0.000 1.015 6 N CA 1.797 54.843 53.050 -0.007 0.000 0.862 6 N CB 0.003 38.544 38.487 0.089 0.000 0.986 6 N HN 0.230 nan 8.380 nan 0.000 0.429 7 S N 0.096 115.692 115.700 -0.174 0.000 2.402 7 S HA -0.028 4.442 4.470 0.000 0.000 0.229 7 S C 1.944 176.410 174.600 -0.223 0.000 1.021 7 S CA 0.298 58.411 58.200 -0.145 0.000 0.974 7 S CB -0.178 62.949 63.200 -0.122 0.000 0.800 7 S HN 0.334 nan 8.310 nan 0.000 0.484 8 L N 0.512 121.484 121.223 -0.419 0.000 2.056 8 L HA 0.084 4.424 4.340 0.000 0.000 0.207 8 L C 1.779 178.372 176.870 -0.462 0.000 1.078 8 L CA 1.639 56.190 54.840 -0.481 0.000 0.749 8 L CB -0.570 41.096 42.059 -0.654 0.000 0.901 8 L HN 0.304 nan 8.230 nan 0.000 0.433 9 F N -1.429 118.365 119.950 -0.259 0.000 2.084 9 F HA -0.222 4.305 4.527 0.000 0.000 0.296 9 F C 2.402 178.079 175.800 -0.206 0.000 1.111 9 F CA 1.003 58.805 58.000 -0.330 0.000 1.224 9 F CB -1.172 37.791 39.000 -0.062 0.000 0.991 9 F HN 0.005 nan 8.300 nan 0.000 0.471 10 M N 0.010 119.679 119.600 0.115 0.000 2.080 10 M HA -0.200 4.280 4.480 0.000 0.000 0.260 10 M C 2.236 178.556 176.300 0.033 0.000 1.068 10 M CA 1.484 56.846 55.300 0.104 0.000 1.109 10 M CB -1.331 31.315 32.600 0.077 0.000 1.342 10 M HN 0.217 nan 8.290 nan 0.000 0.405 11 E N 0.129 120.301 120.200 -0.046 0.000 2.038 11 E HA -0.150 4.200 4.350 0.000 0.000 0.195 11 E C 1.967 178.527 176.600 -0.068 0.000 1.000 11 E CA 1.765 58.130 56.400 -0.059 0.000 0.803 11 E CB 0.068 29.710 29.700 -0.097 0.000 0.750 11 E HN 0.454 nan 8.360 nan 0.000 0.448 12 A N 0.098 122.807 122.820 -0.186 0.000 1.897 12 A HA -0.090 4.230 4.320 0.000 0.000 0.215 12 A C 1.491 179.051 177.584 -0.040 0.000 1.181 12 A CA 0.898 52.801 52.037 -0.223 0.000 0.620 12 A CB -0.400 18.317 19.000 -0.471 0.000 0.821 12 A HN 0.204 nan 8.150 nan 0.000 0.443 13 F N 0.420 120.452 119.950 0.136 0.000 2.645 13 F HA 0.500 5.027 4.527 0.000 0.000 0.300 13 F C 1.280 177.162 175.800 0.137 0.000 1.115 13 F CA -1.028 57.057 58.000 0.142 0.000 1.355 13 F CB -1.118 37.982 39.000 0.166 0.000 1.026 13 F HN 0.161 nan 8.300 nan 0.000 0.536 14 A N 2.173 125.135 122.820 0.237 0.000 2.573 14 A HA 0.270 4.590 4.320 0.000 0.000 0.250 14 A C 0.341 178.035 177.584 0.183 0.000 1.049 14 A CA 0.413 52.553 52.037 0.173 0.000 0.767 14 A CB -0.966 18.093 19.000 0.100 0.000 0.965 14 A HN 0.658 nan 8.150 nan 0.000 0.514 15 N N 1.111 119.923 118.700 0.186 0.000 2.710 15 N HA 0.524 5.264 4.740 0.000 0.000 0.257 15 N C -2.758 172.799 175.510 0.078 0.000 1.327 15 N CA -1.554 51.611 53.050 0.190 0.000 0.861 15 N CB 0.998 39.718 38.487 0.387 0.000 1.532 15 N HN 0.018 nan 8.380 nan 0.000 0.499 16 P HA -0.124 nan 4.420 nan 0.000 0.217 16 P C 0.425 177.547 177.300 -0.296 0.000 1.148 16 P CA 1.391 64.281 63.100 -0.351 0.000 0.834 16 P CB -0.001 31.273 31.700 -0.709 0.000 0.783 17 W N -1.342 119.973 121.300 0.025 0.000 2.519 17 W HA 0.078 4.738 4.660 0.000 0.000 0.266 17 W C 1.834 178.361 176.519 0.013 0.000 1.253 17 W CA 0.492 57.833 57.345 -0.006 0.000 1.274 17 W CB -0.807 28.623 29.460 -0.051 0.000 1.114 17 W HN 0.030 nan 8.180 nan 0.000 0.596 18 L N -0.137 121.229 121.223 0.239 0.000 2.249 18 L HA 0.117 4.457 4.340 0.000 0.000 0.207 18 L C 1.845 178.781 176.870 0.111 0.000 1.090 18 L CA 0.058 55.005 54.840 0.178 0.000 0.802 18 L CB -0.937 41.247 42.059 0.209 0.000 0.947 18 L HN -0.278 nan 8.230 nan 0.000 0.453 23 D N 0.547 120.966 120.400 0.031 0.000 2.350 23 D HA 0.014 4.654 4.640 0.000 0.000 0.213 23 D C -0.056 176.261 176.300 0.028 0.000 1.031 23 D CA 0.831 54.849 54.000 0.030 0.000 0.861 23 D CB 0.540 41.354 40.800 0.024 0.000 0.926 23 D HN 0.170 nan 8.370 nan 0.000 0.520 24 Q N -0.408 119.408 119.800 0.027 0.000 2.575 24 Q HA 0.575 4.915 4.340 0.000 0.000 0.290 24 Q C -1.518 174.496 176.000 0.024 0.000 0.963 24 Q CA -1.014 54.799 55.803 0.018 0.000 0.783 24 Q CB 1.264 30.003 28.738 0.002 0.000 1.467 24 Q HN -0.161 nan 8.270 nan 0.000 0.402 25 A N 1.211 124.036 122.820 0.009 0.000 2.304 25 A HA 0.756 5.076 4.320 0.000 0.000 0.271 25 A C -0.473 177.106 177.584 -0.008 0.000 1.091 25 A CA -0.544 51.503 52.037 0.016 0.000 0.812 25 A CB 0.550 19.530 19.000 -0.033 0.000 1.056 25 A HN 0.593 nan 8.150 nan 0.000 0.489 26 R N 0.605 121.129 120.500 0.038 0.000 2.451 26 R HA 0.519 4.859 4.340 0.000 0.000 0.307 26 R C -1.571 174.755 176.300 0.043 0.000 0.965 26 R CA -0.236 55.877 56.100 0.021 0.000 0.865 26 R CB 1.415 31.739 30.300 0.039 0.000 1.174 26 R HN 0.643 nan 8.270 nan 0.000 0.455 27 L N 1.409 122.592 121.223 -0.067 0.000 2.334 27 L HA 0.372 4.712 4.340 0.000 0.000 0.276 27 L C 0.030 176.899 176.870 -0.001 0.000 1.014 27 L CA -1.008 53.749 54.840 -0.138 0.000 0.815 27 L CB 1.716 43.521 42.059 -0.423 0.000 1.268 27 L HN 0.447 nan 8.230 nan 0.000 0.428 28 D N 1.884 122.341 120.400 0.095 0.000 2.382 28 D HA 0.020 4.660 4.640 0.000 0.000 0.259 28 D C 0.473 176.823 176.300 0.084 0.000 1.224 28 D CA -0.060 54.005 54.000 0.108 0.000 0.894 28 D CB 1.410 42.307 40.800 0.163 0.000 1.127 28 D HN 0.315 nan 8.370 nan 0.000 0.487 29 L N 4.994 126.246 121.223 0.047 0.000 2.162 29 L HA 0.070 4.410 4.340 0.000 0.000 0.205 29 L C 2.319 179.209 176.870 0.034 0.000 1.086 29 L CA 1.199 56.058 54.840 0.031 0.000 0.778 29 L CB -0.957 41.107 42.059 0.009 0.000 0.928 29 L HN 0.558 nan 8.230 nan 0.000 0.446 30 A N -1.290 121.551 122.820 0.035 0.000 1.933 30 A HA -0.273 4.047 4.320 0.000 0.000 0.218 30 A C 2.259 179.864 177.584 0.036 0.000 1.175 30 A CA 1.761 53.816 52.037 0.030 0.000 0.628 30 A CB -0.501 18.516 19.000 0.028 0.000 0.814 30 A HN 0.539 nan 8.150 nan 0.000 0.444 31 Q N -0.558 119.276 119.800 0.057 0.000 2.050 31 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 31 Q C 2.052 178.078 176.000 0.044 0.000 0.980 31 Q CA 1.563 57.404 55.803 0.063 0.000 0.840 31 Q CB -0.230 28.574 28.738 0.110 0.000 0.898 31 Q HN 0.719 nan 8.270 nan 0.000 0.424 32 L N -0.537 120.716 121.223 0.051 0.000 2.017 32 L HA -0.177 4.163 4.340 0.000 0.000 0.208 32 L C 2.475 179.348 176.870 0.004 0.000 1.073 32 L CA 0.965 55.821 54.840 0.026 0.000 0.745 32 L CB -0.634 41.450 42.059 0.041 0.000 0.894 32 L HN 0.200 nan 8.230 nan 0.000 0.432 33 V N 0.052 119.970 119.914 0.007 0.000 2.490 33 V HA -0.255 3.865 4.120 0.000 0.000 0.250 33 V C 2.479 178.569 176.094 -0.007 0.000 1.061 33 V CA 1.858 64.157 62.300 -0.002 0.000 1.064 33 V CB -0.189 31.634 31.823 0.000 0.000 0.670 33 V HN 0.419 nan 8.190 nan 0.000 0.461 34 A N -0.961 121.858 122.820 -0.002 0.000 2.066 34 A HA -0.108 4.212 4.320 0.000 0.000 0.218 34 A C 2.042 179.616 177.584 -0.017 0.000 1.157 34 A CA 1.503 53.536 52.037 -0.006 0.000 0.670 34 A CB -0.361 18.641 19.000 0.003 0.000 0.804 34 A HN 0.705 nan 8.150 nan 0.000 0.453 35 E N -1.313 118.874 120.200 -0.022 0.000 2.340 35 E HA 0.301 4.651 4.350 0.000 0.000 0.194 35 E C 0.818 177.385 176.600 -0.054 0.000 0.996 35 E CA 0.383 56.760 56.400 -0.039 0.000 0.869 35 E CB 0.320 29.993 29.700 -0.045 0.000 0.835 35 E HN 0.550 nan 8.360 nan 0.000 0.493 36 G N 0.650 109.422 108.800 -0.046 0.000 2.466 36 G HA2 0.051 4.011 3.960 0.000 0.000 0.291 36 G HA3 0.051 4.011 3.960 0.000 0.000 0.291 36 G C -0.892 173.986 174.900 -0.037 0.000 1.460 36 G CA -0.321 44.746 45.100 -0.055 0.000 0.791 36 G HN 0.029 nan 8.290 nan 0.000 0.505 37 D N -1.039 119.339 120.400 -0.036 0.000 2.333 37 D HA 0.075 4.715 4.640 0.000 0.000 0.208 37 D C 0.803 177.094 176.300 -0.014 0.000 0.984 37 D CA 0.367 54.355 54.000 -0.020 0.000 0.873 37 D CB 0.491 41.285 40.800 -0.011 0.000 0.935 37 D HN 0.357 nan 8.370 nan 0.000 0.521 38 R N -0.276 120.212 120.500 -0.020 0.000 2.686 38 R HA 0.531 4.871 4.340 0.000 0.000 0.286 38 R C -1.374 174.921 176.300 -0.007 0.000 0.969 38 R CA -1.022 55.073 56.100 -0.008 0.000 0.898 38 R CB 2.207 32.506 30.300 -0.001 0.000 1.183 38 R HN -0.023 nan 8.270 nan 0.000 0.456 39 L N 2.333 123.559 121.223 0.005 0.000 2.265 39 L HA 0.540 4.880 4.340 0.000 0.000 0.289 39 L C -0.551 176.352 176.870 0.054 0.000 1.033 39 L CA -0.143 54.705 54.840 0.014 0.000 0.814 39 L CB 1.288 43.343 42.059 -0.007 0.000 1.203 39 L HN 0.809 nan 8.230 nan 0.000 0.423 40 A N 5.009 127.865 122.820 0.060 0.000 2.366 40 A HA 0.552 4.872 4.320 0.000 0.000 0.272 40 A C -1.051 176.648 177.584 0.191 0.000 1.135 40 A CA -0.180 51.915 52.037 0.097 0.000 0.804 40 A CB -0.028 19.006 19.000 0.056 0.000 1.064 40 A HN 0.626 nan 8.150 nan 0.000 0.499 41 F N 2.382 122.329 119.950 -0.006 0.000 2.585 41 F HA 0.619 5.146 4.527 0.000 0.000 0.319 41 F C -0.340 175.455 175.800 -0.008 0.000 1.165 41 F CA -0.534 57.462 58.000 -0.008 0.000 0.949 41 F CB 1.758 40.753 39.000 -0.007 0.000 1.218 41 F HN 0.537 nan 8.300 nan 0.000 0.453 42 S N 3.678 119.194 115.700 -0.307 0.000 2.595 42 S HA 0.834 5.304 4.470 0.000 0.000 0.281 42 S C -1.249 173.091 174.600 -0.433 0.000 1.117 42 S CA -0.333 57.646 58.200 -0.369 0.000 0.873 42 S CB 1.971 65.082 63.200 -0.147 0.000 1.108 42 S HN 0.867 nan 8.310 nan 0.000 0.477 43 T N 1.819 116.158 114.554 -0.357 0.000 2.933 43 T HA 0.585 4.935 4.350 0.000 0.000 0.305 43 T C -2.294 172.282 174.700 -0.206 0.000 1.092 43 T CA -0.508 61.434 62.100 -0.262 0.000 1.008 43 T CB 1.395 70.084 68.868 -0.299 0.000 1.102 43 T HN 0.602 nan 8.240 nan 0.000 0.469 44 D N 1.623 121.913 120.400 -0.183 0.000 2.859 44 D HA 0.448 5.089 4.640 0.000 0.000 0.223 44 D C -0.928 175.100 176.300 -0.454 0.000 1.218 44 D CA -0.383 53.408 54.000 -0.348 0.000 0.850 44 D CB 2.662 43.214 40.800 -0.414 0.000 1.656 44 D HN 0.469 nan 8.370 nan 0.000 0.484 45 S N 0.886 116.255 115.700 -0.553 0.000 2.578 45 S HA 0.557 5.028 4.470 0.000 0.000 0.283 45 S C -0.928 173.222 174.600 -0.749 0.000 1.195 45 S CA -0.511 57.419 58.200 -0.451 0.000 1.050 45 S CB 0.740 63.769 63.200 -0.284 0.000 1.012 45 S HN 0.245 nan 8.310 nan 0.000 0.511 46 Y N 0.411 120.659 120.300 -0.086 0.000 2.338 46 Y HA 0.453 5.003 4.550 0.000 0.000 0.333 46 Y C 0.497 176.395 175.900 -0.003 0.000 0.968 46 Y CA -1.036 57.035 58.100 -0.049 0.000 1.123 46 Y CB 1.323 39.765 38.460 -0.030 0.000 1.165 46 Y HN 0.416 nan 8.280 nan 0.000 0.452 47 V N 1.122 121.078 119.914 0.069 0.000 3.017 47 V HA 0.391 4.511 4.120 0.000 0.000 0.354 47 V C 0.101 176.276 176.094 0.135 0.000 1.389 47 V CA -0.508 61.824 62.300 0.054 0.000 1.163 47 V CB -0.352 31.272 31.823 -0.332 0.000 1.178 47 V HN 0.753 nan 8.190 nan 0.000 0.547 48 I N 2.349 123.015 120.570 0.159 0.000 2.683 48 I HA 0.266 4.436 4.170 0.000 0.000 0.286 48 I C -0.162 176.037 176.117 0.136 0.000 1.175 48 I CA 0.662 62.034 61.300 0.120 0.000 1.429 48 I CB 0.739 38.813 38.000 0.123 0.000 1.371 48 I HN 0.509 nan 8.210 nan 0.000 0.569 49 D N 9.572 130.025 120.400 0.087 0.000 2.481 49 D HA 0.501 5.141 4.640 0.000 0.000 0.246 49 D C -2.544 173.790 176.300 0.058 0.000 1.109 49 D CA -1.790 52.267 54.000 0.096 0.000 0.845 49 D CB 1.669 42.523 40.800 0.090 0.000 1.160 49 D HN 0.166 nan 8.370 nan 0.000 0.534 50 P HA 0.203 nan 4.420 nan 0.000 0.282 50 P C 0.820 178.253 177.300 0.221 0.000 1.287 50 P CA -0.555 62.643 63.100 0.163 0.000 0.792 50 P CB 1.318 33.125 31.700 0.179 0.000 1.163 51 L N -1.713 119.622 121.223 0.188 0.000 2.156 51 L HA 0.066 4.406 4.340 0.000 0.000 0.208 51 L C 0.716 177.488 176.870 -0.163 0.000 1.095 51 L CA 1.223 56.094 54.840 0.052 0.000 0.770 51 L CB -0.394 41.672 42.059 0.011 0.000 0.914 51 L HN 0.216 nan 8.230 nan 0.000 0.439 52 F N -0.563 119.475 119.950 0.147 0.000 2.508 52 F HA 0.523 5.051 4.527 0.000 0.000 0.325 52 F C -0.194 175.668 175.800 0.104 0.000 1.090 52 F CA -1.064 56.924 58.000 -0.020 0.000 0.945 52 F CB 1.848 40.823 39.000 -0.042 0.000 1.156 52 F HN -0.201 nan 8.300 nan 0.000 0.463 53 F N 0.028 120.096 119.950 0.196 0.000 2.713 53 F HA 0.665 5.192 4.527 0.000 0.000 0.311 53 F C -3.213 172.642 175.800 0.091 0.000 1.141 53 F CA -3.287 54.773 58.000 0.101 0.000 0.939 53 F CB 0.314 39.334 39.000 0.033 0.000 1.325 53 F HN 0.066 nan 8.300 nan 0.000 0.453 54 P HA 0.268 nan 4.420 nan 0.000 0.257 54 P C 0.671 178.099 177.300 0.213 0.000 1.189 54 P CA 1.746 64.944 63.100 0.164 0.000 0.780 54 P CB 0.277 32.056 31.700 0.132 0.000 0.772 55 G N 1.983 110.834 108.800 0.085 0.000 2.179 55 G HA2 0.100 4.060 3.960 0.000 0.000 0.220 55 G HA3 0.100 4.060 3.960 0.000 0.000 0.220 55 G C 0.304 175.213 174.900 0.016 0.000 0.990 55 G CA -0.229 44.929 45.100 0.097 0.000 0.646 55 G HN 0.964 nan 8.290 nan 0.000 0.517 56 G N -0.508 108.103 108.800 -0.314 0.000 2.336 56 G HA2 0.700 4.660 3.960 0.000 0.000 0.286 56 G HA3 0.700 4.660 3.960 0.000 0.000 0.286 56 G C -1.123 173.032 174.900 -1.242 0.000 1.269 56 G CA 0.484 45.269 45.100 -0.526 0.000 0.873 56 G HN 1.827 nan 8.290 nan 0.000 0.494 57 N N -2.139 116.036 118.700 -0.875 0.000 3.116 57 N HA 0.428 5.168 4.740 0.000 0.000 0.244 57 N C 0.765 176.142 175.510 -0.222 0.000 1.485 57 N CA -0.304 52.281 53.050 -0.775 0.000 0.884 57 N CB 1.222 39.177 38.487 -0.888 0.000 1.415 57 N HN 0.725 nan 8.380 nan 0.000 0.524 58 I N -0.267 120.205 120.570 -0.163 0.000 2.264 58 I HA -0.107 4.063 4.170 0.000 0.000 0.248 58 I C 1.826 177.871 176.117 -0.120 0.000 1.111 58 I CA 2.151 63.435 61.300 -0.027 0.000 1.382 58 I CB -0.489 37.521 38.000 0.017 0.000 1.060 58 I HN 0.813 nan 8.210 nan 0.000 0.418 59 G N 0.284 109.009 108.800 -0.125 0.000 2.414 59 G HA2 -0.297 3.663 3.960 0.000 0.000 0.215 59 G HA3 -0.297 3.663 3.960 0.000 0.000 0.215 59 G C 1.710 176.549 174.900 -0.103 0.000 1.188 59 G CA 0.876 45.943 45.100 -0.056 0.000 0.783 59 G HN 0.352 nan 8.290 nan 0.000 0.537 60 K N -0.330 120.016 120.400 -0.090 0.000 2.063 60 K HA -0.072 4.248 4.320 0.000 0.000 0.208 60 K C 2.480 179.005 176.600 -0.125 0.000 1.048 60 K CA 1.234 57.475 56.287 -0.077 0.000 0.928 60 K CB -0.291 32.176 32.500 -0.054 0.000 0.713 60 K HN 0.231 nan 8.250 nan 0.000 0.442 61 L N 1.067 122.210 121.223 -0.132 0.000 2.042 61 L HA -0.170 4.170 4.340 0.000 0.000 0.210 61 L C 2.248 178.775 176.870 -0.572 0.000 1.076 61 L CA 2.140 56.864 54.840 -0.195 0.000 0.749 61 L CB -0.699 41.333 42.059 -0.045 0.000 0.893 61 L HN 0.254 nan 8.230 nan 0.000 0.432 62 A N -0.581 121.765 122.820 -0.790 0.000 1.933 62 A HA -0.169 4.151 4.320 0.000 0.000 0.218 62 A C 2.108 179.368 177.584 -0.541 0.000 1.175 62 A CA 1.875 53.210 52.037 -1.171 0.000 0.628 62 A CB -0.686 17.896 19.000 -0.696 0.000 0.814 62 A HN 0.443 nan 8.150 nan 0.000 0.444 63 I N -0.334 120.052 120.570 -0.307 0.000 2.162 63 I HA -0.193 3.977 4.170 0.000 0.000 0.238 63 I C 2.682 178.726 176.117 -0.121 0.000 1.076 63 I CA 0.825 62.024 61.300 -0.170 0.000 1.353 63 I CB -1.924 36.009 38.000 -0.113 0.000 1.063 63 I HN 0.347 nan 8.210 nan 0.000 0.408 64 C N 1.421 120.652 119.300 -0.116 0.000 2.376 64 C HA -0.173 4.287 4.460 0.000 0.000 0.275 64 C C 3.077 178.049 174.990 -0.030 0.000 1.200 64 C CA 1.300 60.282 59.018 -0.061 0.000 1.756 64 C CB -1.794 25.916 27.740 -0.049 0.000 2.050 64 C HN 0.686 nan 8.230 nan 0.000 0.460 65 G N -0.549 108.242 108.800 -0.015 0.000 2.421 65 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 65 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 65 G C 1.691 176.650 174.900 0.099 0.000 1.171 65 G CA 1.714 46.879 45.100 0.108 0.000 0.775 65 G HN 0.534 nan 8.290 nan 0.000 0.543 66 T N 1.395 116.013 114.554 0.106 0.000 2.851 66 T HA 0.163 4.513 4.350 0.000 0.000 0.262 66 T C 2.837 177.542 174.700 0.008 0.000 1.043 66 T CA 1.218 63.350 62.100 0.053 0.000 1.140 66 T CB -0.307 68.594 68.868 0.055 0.000 0.872 66 T HN 0.352 nan 8.240 nan 0.000 0.446 67 A N 2.553 125.369 122.820 -0.008 0.000 1.908 67 A HA -0.190 4.130 4.320 0.000 0.000 0.218 67 A C 2.233 179.815 177.584 -0.003 0.000 1.181 67 A CA 1.670 53.698 52.037 -0.015 0.000 0.627 67 A CB -0.666 18.318 19.000 -0.027 0.000 0.818 67 A HN 0.376 nan 8.150 nan 0.000 0.445 68 N N 0.557 119.258 118.700 0.002 0.000 2.084 68 N HA -0.128 4.612 4.740 0.000 0.000 0.190 68 N C 1.180 176.699 175.510 0.014 0.000 1.030 68 N CA 1.604 54.658 53.050 0.008 0.000 0.849 68 N CB -0.638 37.851 38.487 0.004 0.000 1.012 68 N HN 0.426 nan 8.380 nan 0.000 0.423 69 D N 0.163 120.567 120.400 0.007 0.000 2.190 69 D HA -0.098 4.542 4.640 0.000 0.000 0.200 69 D C 1.965 178.274 176.300 0.015 0.000 0.992 69 D CA 0.507 54.508 54.000 0.002 0.000 0.854 69 D CB -0.189 40.597 40.800 -0.023 0.000 0.936 69 D HN 0.049 nan 8.370 nan 0.000 0.462 70 V N 0.754 120.677 119.914 0.015 0.000 2.302 70 V HA -0.138 3.982 4.120 0.000 0.000 0.243 70 V C 2.442 178.559 176.094 0.038 0.000 1.036 70 V CA 1.598 63.913 62.300 0.025 0.000 1.020 70 V CB -0.739 31.093 31.823 0.015 0.000 0.657 70 V HN 0.196 nan 8.190 nan 0.000 0.453 71 A N -0.479 122.362 122.820 0.035 0.000 1.978 71 A HA -0.179 4.141 4.320 0.000 0.000 0.220 71 A C 2.345 180.004 177.584 0.125 0.000 1.170 71 A CA 1.871 53.941 52.037 0.056 0.000 0.636 71 A CB -0.724 18.298 19.000 0.036 0.000 0.810 71 A HN 0.321 nan 8.150 nan 0.000 0.448 72 V N 0.979 120.962 119.914 0.115 0.000 2.867 72 V HA -0.191 3.929 4.120 0.000 0.000 0.260 72 V C 2.771 179.035 176.094 0.284 0.000 1.099 72 V CA 2.144 64.539 62.300 0.158 0.000 1.122 72 V CB -0.491 31.382 31.823 0.083 0.000 0.708 72 V HN 0.854 nan 8.190 nan 0.000 0.490 73 S N -0.893 114.936 115.700 0.216 0.000 2.496 73 S HA 0.214 4.684 4.470 0.000 0.000 0.224 73 S C 1.642 176.313 174.600 0.118 0.000 0.996 73 S CA 1.008 59.331 58.200 0.204 0.000 0.927 73 S CB 0.697 63.950 63.200 0.089 0.000 0.774 73 S HN 1.027 nan 8.310 nan 0.000 0.524 74 G N 0.632 109.497 108.800 0.109 0.000 2.253 74 G HA2 -0.032 3.928 3.960 0.000 0.000 0.209 74 G HA3 -0.032 3.928 3.960 0.000 0.000 0.209 74 G C 0.270 175.084 174.900 -0.144 0.000 0.997 74 G CA -0.158 44.815 45.100 -0.213 0.000 0.640 74 G HN 1.234 nan 8.290 nan 0.000 0.496 75 A N 0.467 123.241 122.820 -0.076 0.000 2.462 75 A HA 0.645 4.965 4.320 0.000 0.000 0.243 75 A C 0.520 178.075 177.584 -0.047 0.000 1.076 75 A CA 0.143 52.139 52.037 -0.068 0.000 0.773 75 A CB 0.133 19.106 19.000 -0.045 0.000 1.010 75 A HN 0.793 nan 8.150 nan 0.000 0.493 76 I N 3.673 124.203 120.570 -0.066 0.000 2.396 76 I HA 0.186 4.356 4.170 0.000 0.000 0.289 76 I C -1.988 174.074 176.117 -0.093 0.000 1.056 76 I CA -1.631 59.629 61.300 -0.067 0.000 1.365 76 I CB 1.072 39.029 38.000 -0.073 0.000 1.407 76 I HN 0.419 nan 8.210 nan 0.000 0.509 77 P HA 0.162 nan 4.420 nan 0.000 0.268 77 P C -0.119 177.070 177.300 -0.186 0.000 1.205 77 P CA -0.063 62.974 63.100 -0.104 0.000 0.771 77 P CB 1.012 32.672 31.700 -0.067 0.000 0.858 78 R N 1.429 121.749 120.500 -0.300 0.000 2.622 78 R HA 0.283 4.623 4.340 0.000 0.000 0.180 78 R C -0.249 175.644 176.300 -0.678 0.000 0.813 78 R CA 0.410 56.160 56.100 -0.584 0.000 1.049 78 R CB 0.504 30.267 30.300 -0.894 0.000 1.438 78 R HN 0.459 nan 8.270 nan 0.000 0.636 79 Y N -0.082 120.109 120.300 -0.182 0.000 2.462 79 Y HA 0.586 5.136 4.550 0.000 0.000 0.346 79 Y C -1.028 174.788 175.900 -0.139 0.000 0.976 79 Y CA -1.176 56.783 58.100 -0.234 0.000 1.044 79 Y CB 2.366 40.637 38.460 -0.316 0.000 1.230 79 Y HN -0.113 nan 8.280 nan 0.000 0.455 80 L N 2.745 123.984 121.223 0.027 0.000 2.422 80 L HA 0.692 5.032 4.340 0.000 0.000 0.264 80 L C -0.607 176.245 176.870 -0.030 0.000 0.984 80 L CA -0.398 54.435 54.840 -0.012 0.000 0.819 80 L CB 2.042 44.060 42.059 -0.068 0.000 1.330 80 L HN 0.767 nan 8.230 nan 0.000 0.410 81 S N 2.627 118.321 115.700 -0.010 0.000 2.638 81 S HA 0.708 5.178 4.470 0.000 0.000 0.298 81 S C -0.844 173.720 174.600 -0.059 0.000 1.111 81 S CA -0.674 57.517 58.200 -0.017 0.000 1.027 81 S CB 1.760 64.977 63.200 0.028 0.000 1.064 81 S HN 0.805 nan 8.310 nan 0.000 0.525 82 C N 2.291 121.550 119.300 -0.068 0.000 2.620 82 C HA 0.794 5.254 4.460 0.000 0.000 0.356 82 C C 0.159 175.074 174.990 -0.125 0.000 1.082 82 C CA 0.063 58.997 59.018 -0.139 0.000 1.293 82 C CB -0.095 27.552 27.740 -0.154 0.000 1.836 82 C HN 1.200 nan 8.230 nan 0.000 0.453 83 G N 4.811 113.497 108.800 -0.190 0.000 2.468 83 G HA2 0.643 4.603 3.960 0.000 0.000 0.315 83 G HA3 0.643 4.603 3.960 0.000 0.000 0.315 83 G C -1.038 173.747 174.900 -0.192 0.000 1.203 83 G CA -0.186 44.850 45.100 -0.107 0.000 0.962 83 G HN 0.613 nan 8.290 nan 0.000 0.476 84 F N 1.698 121.620 119.950 -0.047 0.000 2.404 84 F HA 0.546 5.073 4.527 0.000 0.000 0.339 84 F C 0.562 176.394 175.800 0.053 0.000 1.105 84 F CA -0.577 57.423 58.000 0.001 0.000 1.087 84 F CB 2.022 40.990 39.000 -0.054 0.000 1.143 84 F HN 0.160 nan 8.300 nan 0.000 0.491 85 I N 5.108 125.832 120.570 0.257 0.000 2.389 85 I HA 0.372 4.543 4.170 0.000 0.000 0.288 85 I C -1.037 175.144 176.117 0.106 0.000 0.999 85 I CA -0.486 60.921 61.300 0.178 0.000 1.129 85 I CB 1.354 39.471 38.000 0.195 0.000 1.288 85 I HN 0.338 nan 8.210 nan 0.000 0.444 86 L N 5.624 126.898 121.223 0.084 0.000 2.346 86 L HA 0.500 4.840 4.340 0.000 0.000 0.276 86 L C 0.064 176.923 176.870 -0.018 0.000 1.006 86 L CA -0.689 54.172 54.840 0.035 0.000 0.817 86 L CB 1.898 44.006 42.059 0.081 0.000 1.272 86 L HN 0.569 nan 8.230 nan 0.000 0.421 87 E N 2.968 123.129 120.200 -0.065 0.000 2.290 87 E HA 0.029 4.379 4.350 0.000 0.000 0.277 87 E C -0.289 176.301 176.600 -0.016 0.000 1.035 87 E CA -0.455 55.914 56.400 -0.051 0.000 0.873 87 E CB 0.834 30.489 29.700 -0.076 0.000 1.029 87 E HN 0.429 nan 8.360 nan 0.000 0.419 88 E N 2.437 122.634 120.200 -0.005 0.000 2.442 88 E HA -0.041 4.309 4.350 0.000 0.000 0.262 88 E C 0.523 177.121 176.600 -0.003 0.000 1.004 88 E CA 1.305 57.706 56.400 0.001 0.000 0.928 88 E CB 0.688 30.391 29.700 0.004 0.000 0.937 88 E HN 0.913 nan 8.360 nan 0.000 0.446 89 G N 3.226 112.024 108.800 -0.003 0.000 2.143 89 G HA2 -0.292 3.668 3.960 0.000 0.000 0.249 89 G HA3 -0.292 3.668 3.960 0.000 0.000 0.249 89 G C 0.116 175.016 174.900 -0.001 0.000 0.981 89 G CA 0.395 45.493 45.100 -0.003 0.000 0.665 89 G HN 0.461 nan 8.290 nan 0.000 0.528 90 L N 1.865 123.089 121.223 0.001 0.000 2.410 90 L HA 0.609 4.949 4.340 0.000 0.000 0.273 90 L C -1.491 175.384 176.870 0.008 0.000 1.152 90 L CA -1.577 53.269 54.840 0.009 0.000 0.855 90 L CB 0.140 42.208 42.059 0.014 0.000 1.129 90 L HN -0.008 nan 8.230 nan 0.000 0.463 91 P HA 0.074 nan 4.420 nan 0.000 0.267 91 P C 0.697 177.999 177.300 0.003 0.000 1.205 91 P CA -0.235 62.869 63.100 0.006 0.000 0.765 91 P CB 0.529 32.236 31.700 0.012 0.000 0.828 92 M N 2.091 121.681 119.600 -0.017 0.000 2.149 92 M HA -0.155 4.325 4.480 0.000 0.000 0.261 92 M C 1.805 178.092 176.300 -0.022 0.000 1.064 92 M CA 1.748 57.029 55.300 -0.033 0.000 1.102 92 M CB -0.949 31.621 32.600 -0.051 0.000 1.369 92 M HN 0.485 nan 8.290 nan 0.000 0.408 93 E N -1.247 118.943 120.200 -0.016 0.000 2.085 93 E HA -0.174 4.176 4.350 0.000 0.000 0.194 93 E C 1.772 178.381 176.600 0.015 0.000 0.994 93 E CA 1.891 58.281 56.400 -0.016 0.000 0.801 93 E CB -1.075 28.607 29.700 -0.030 0.000 0.743 93 E HN 0.370 nan 8.360 nan 0.000 0.453 94 T N 2.463 117.047 114.554 0.050 0.000 2.701 94 T HA -0.066 4.284 4.350 0.000 0.000 0.263 94 T C 1.923 176.733 174.700 0.183 0.000 1.040 94 T CA 0.975 63.164 62.100 0.149 0.000 1.147 94 T CB -0.329 68.635 68.868 0.160 0.000 0.865 94 T HN 0.097 nan 8.240 nan 0.000 0.426 95 L N 0.793 122.078 121.223 0.102 0.000 2.012 95 L HA -0.169 4.171 4.340 0.000 0.000 0.210 95 L C 2.619 179.528 176.870 0.064 0.000 1.073 95 L CA 1.840 56.727 54.840 0.079 0.000 0.748 95 L CB -0.454 41.605 42.059 -0.000 0.000 0.891 95 L HN 0.287 nan 8.230 nan 0.000 0.431 96 K N -0.475 119.937 120.400 0.020 0.000 2.009 96 K HA -0.208 4.112 4.320 0.000 0.000 0.210 96 K C 2.011 178.648 176.600 0.061 0.000 1.049 96 K CA 1.636 57.920 56.287 -0.004 0.000 0.929 96 K CB -0.138 32.343 32.500 -0.032 0.000 0.714 96 K HN 0.406 nan 8.250 nan 0.000 0.440 97 A N 0.372 123.259 122.820 0.112 0.000 1.972 97 A HA -0.106 4.214 4.320 0.000 0.000 0.219 97 A C 2.203 179.959 177.584 0.287 0.000 1.169 97 A CA 1.490 53.636 52.037 0.182 0.000 0.635 97 A CB -0.503 18.593 19.000 0.159 0.000 0.810 97 A HN 0.177 nan 8.150 nan 0.000 0.446 98 V N -0.534 119.555 119.914 0.293 0.000 2.270 98 V HA -0.222 3.898 4.120 0.000 0.000 0.245 98 V C 2.569 178.805 176.094 0.235 0.000 1.043 98 V CA 2.030 64.457 62.300 0.213 0.000 1.014 98 V CB -0.772 31.168 31.823 0.196 0.000 0.645 98 V HN 0.365 nan 8.190 nan 0.000 0.447 99 V N 0.015 120.072 119.914 0.239 0.000 2.392 99 V HA -0.276 3.844 4.120 0.000 0.000 0.249 99 V C 2.551 178.779 176.094 0.223 0.000 1.059 99 V CA 2.578 65.041 62.300 0.273 0.000 1.051 99 V CB -1.031 30.838 31.823 0.077 0.000 0.658 99 V HN 0.647 nan 8.190 nan 0.000 0.455 100 T N -0.886 113.751 114.554 0.138 0.000 2.674 100 T HA -0.216 4.134 4.350 0.000 0.000 0.265 100 T C 2.136 176.928 174.700 0.154 0.000 1.039 100 T CA 1.911 64.080 62.100 0.116 0.000 1.150 100 T CB -0.373 68.540 68.868 0.075 0.000 0.864 100 T HN 0.483 nan 8.240 nan 0.000 0.427 101 S N 0.563 116.354 115.700 0.153 0.000 2.370 101 S HA -0.089 4.381 4.470 0.000 0.000 0.226 101 S C 2.143 176.822 174.600 0.131 0.000 1.033 101 S CA 1.203 59.478 58.200 0.124 0.000 1.011 101 S CB -0.435 62.828 63.200 0.106 0.000 0.852 101 S HN 0.385 nan 8.310 nan 0.000 0.457 102 M N 0.727 120.443 119.600 0.194 0.000 2.086 102 M HA -0.098 4.382 4.480 0.000 0.000 0.261 102 M C 2.496 178.932 176.300 0.226 0.000 1.067 102 M CA 1.617 57.032 55.300 0.192 0.000 1.116 102 M CB -0.614 32.172 32.600 0.311 0.000 1.348 102 M HN 0.483 nan 8.290 nan 0.000 0.407 103 A N 0.863 123.940 122.820 0.428 0.000 1.877 103 A HA -0.231 4.089 4.320 0.000 0.000 0.216 103 A C 1.887 179.596 177.584 0.208 0.000 1.186 103 A CA 2.231 54.519 52.037 0.420 0.000 0.620 103 A CB -0.784 18.467 19.000 0.420 0.000 0.822 103 A HN 0.635 nan 8.150 nan 0.000 0.443 104 E N -0.590 119.703 120.200 0.155 0.000 2.107 104 E HA -0.087 4.263 4.350 0.000 0.000 0.191 104 E C 1.672 178.317 176.600 0.074 0.000 0.982 104 E CA 1.829 58.290 56.400 0.101 0.000 0.809 104 E CB -0.918 28.832 29.700 0.083 0.000 0.756 104 E HN 0.396 nan 8.360 nan 0.000 0.459 105 T N 0.583 115.176 114.554 0.065 0.000 2.708 105 T HA -0.090 4.260 4.350 0.000 0.000 0.266 105 T C 1.995 176.708 174.700 0.023 0.000 1.037 105 T CA 1.648 63.768 62.100 0.034 0.000 1.146 105 T CB -0.590 68.286 68.868 0.013 0.000 0.865 105 T HN 0.410 nan 8.240 nan 0.000 0.435 106 A N 1.642 124.474 122.820 0.020 0.000 1.902 106 A HA -0.117 4.203 4.320 0.000 0.000 0.217 106 A C 2.309 179.911 177.584 0.029 0.000 1.181 106 A CA 1.925 53.962 52.037 0.000 0.000 0.623 106 A CB -0.639 18.339 19.000 -0.035 0.000 0.818 106 A HN 0.424 nan 8.150 nan 0.000 0.443 107 R N -0.870 119.668 120.500 0.063 0.000 2.083 107 R HA -0.127 4.213 4.340 0.000 0.000 0.237 107 R C 2.146 178.478 176.300 0.053 0.000 1.137 107 R CA 2.135 58.278 56.100 0.072 0.000 0.951 107 R CB -0.636 29.719 30.300 0.091 0.000 0.851 107 R HN 0.477 nan 8.270 nan 0.000 0.434 108 T N 0.036 114.617 114.554 0.046 0.000 2.788 108 T HA -0.081 4.269 4.350 0.000 0.000 0.268 108 T C 1.487 176.205 174.700 0.030 0.000 1.044 108 T CA 1.330 63.453 62.100 0.039 0.000 1.139 108 T CB -0.128 68.763 68.868 0.038 0.000 0.867 108 T HN 0.438 nan 8.240 nan 0.000 0.454 109 A N 0.318 123.150 122.820 0.021 0.000 2.251 109 A HA 0.528 4.848 4.320 0.000 0.000 0.209 109 A C 1.776 179.359 177.584 -0.003 0.000 1.187 109 A CA 0.606 52.648 52.037 0.007 0.000 0.823 109 A CB -0.765 18.233 19.000 -0.005 0.000 0.846 109 A HN 0.661 nan 8.150 nan 0.000 0.486 110 G N -0.440 108.366 108.800 0.010 0.000 2.249 110 G HA2 -0.249 3.711 3.960 0.000 0.000 0.273 110 G HA3 -0.249 3.711 3.960 0.000 0.000 0.273 110 G C -0.015 174.871 174.900 -0.023 0.000 1.036 110 G CA 0.604 45.708 45.100 0.008 0.000 0.824 110 G HN 0.503 nan 8.290 nan 0.000 0.504 111 I N 0.778 121.333 120.570 -0.025 0.000 2.359 111 I HA 0.601 4.771 4.170 0.000 0.000 0.294 111 I C 0.694 176.799 176.117 -0.020 0.000 0.987 111 I CA -0.517 60.746 61.300 -0.062 0.000 1.225 111 I CB 1.835 39.793 38.000 -0.070 0.000 1.366 111 I HN 0.270 nan 8.210 nan 0.000 0.466 112 A N 7.578 130.381 122.820 -0.028 0.000 2.290 112 A HA 0.661 4.981 4.320 0.000 0.000 0.310 112 A C -0.314 177.273 177.584 0.005 0.000 1.202 112 A CA -0.479 51.591 52.037 0.055 0.000 0.837 112 A CB 0.250 19.309 19.000 0.098 0.000 1.139 112 A HN 0.691 nan 8.150 nan 0.000 0.509 113 I N 4.045 124.611 120.570 -0.007 0.000 2.308 113 I HA 0.116 4.286 4.170 0.000 0.000 0.293 113 I C 1.173 177.317 176.117 0.046 0.000 1.078 113 I CA -0.166 61.081 61.300 -0.088 0.000 1.292 113 I CB 1.180 38.945 38.000 -0.391 0.000 1.423 113 I HN 0.611 nan 8.210 nan 0.000 0.493 114 V N 1.424 121.351 119.914 0.021 0.000 3.565 114 V HA 0.269 4.389 4.120 0.000 0.000 0.260 114 V C 0.603 176.743 176.094 0.077 0.000 1.231 114 V CA 0.467 62.804 62.300 0.062 0.000 1.100 114 V CB 0.418 32.148 31.823 -0.156 0.000 0.807 114 V HN 0.730 nan 8.190 nan 0.000 0.454 115 T N -1.344 113.239 114.554 0.049 0.000 2.786 115 T HA 0.722 5.072 4.350 0.000 0.000 0.316 115 T C -0.519 174.214 174.700 0.055 0.000 1.503 115 T CA 0.258 62.395 62.100 0.061 0.000 1.019 115 T CB 1.512 70.400 68.868 0.034 0.000 1.415 115 T HN 0.955 nan 8.240 nan 0.000 0.496 116 G N 0.985 109.826 108.800 0.068 0.000 2.548 116 G HA2 0.599 4.559 3.960 0.000 0.000 0.301 116 G HA3 0.599 4.559 3.960 0.000 0.000 0.301 116 G C -2.163 172.777 174.900 0.066 0.000 1.349 116 G CA -0.320 44.817 45.100 0.061 0.000 0.792 116 G HN 0.829 nan 8.290 nan 0.000 0.481 117 D N -2.119 118.319 120.400 0.062 0.000 2.648 117 D HA 0.645 5.286 4.640 0.000 0.000 0.244 117 D C -1.219 175.142 176.300 0.103 0.000 1.244 117 D CA -0.090 53.958 54.000 0.080 0.000 0.772 117 D CB 2.131 42.971 40.800 0.067 0.000 1.379 117 D HN 0.423 nan 8.370 nan 0.000 0.428 118 T N 2.302 116.934 114.554 0.131 0.000 2.991 118 T HA 0.502 4.852 4.350 0.000 0.000 0.303 118 T C -1.159 173.632 174.700 0.152 0.000 1.015 118 T CA -0.894 61.314 62.100 0.179 0.000 1.007 118 T CB 1.373 70.398 68.868 0.261 0.000 1.034 118 T HN 0.129 nan 8.240 nan 0.000 0.446 119 K N 2.307 122.797 120.400 0.150 0.000 2.324 119 K HA 0.714 5.034 4.320 0.000 0.000 0.253 119 K C -1.024 175.640 176.600 0.107 0.000 0.932 119 K CA -0.753 55.602 56.287 0.113 0.000 0.799 119 K CB 2.803 35.362 32.500 0.098 0.000 1.154 119 K HN 0.361 nan 8.250 nan 0.000 0.425 120 V N 2.945 122.908 119.914 0.081 0.000 2.448 120 V HA 0.397 4.517 4.120 0.000 0.000 0.295 120 V C 0.038 176.159 176.094 0.045 0.000 1.025 120 V CA -0.947 61.389 62.300 0.061 0.000 0.859 120 V CB 1.701 33.555 31.823 0.051 0.000 0.988 120 V HN 0.578 nan 8.190 nan 0.000 0.431 121 V N 2.559 122.493 119.914 0.033 0.000 2.994 121 V HA 0.697 4.817 4.120 0.000 0.000 0.318 121 V C -0.072 176.032 176.094 0.016 0.000 1.085 121 V CA -0.837 61.479 62.300 0.028 0.000 0.998 121 V CB 1.838 33.680 31.823 0.031 0.000 1.063 121 V HN 0.864 nan 8.190 nan 0.000 0.447 122 Q N 1.235 121.045 119.800 0.017 0.000 2.407 122 Q HA 0.346 4.686 4.340 0.000 0.000 0.214 122 Q C -0.281 175.722 176.000 0.006 0.000 1.043 122 Q CA -0.564 55.245 55.803 0.012 0.000 0.983 122 Q CB 0.611 29.357 28.738 0.014 0.000 1.211 122 Q HN 0.737 nan 8.270 nan 0.000 0.564 123 R N -0.475 120.028 120.500 0.005 0.000 2.538 123 R HA 0.189 4.529 4.340 0.000 0.000 0.282 123 R C 0.946 177.251 176.300 0.008 0.000 1.009 123 R CA 1.293 57.394 56.100 0.003 0.000 1.063 123 R CB -0.325 29.977 30.300 0.004 0.000 0.945 123 R HN 1.037 nan 8.270 nan 0.000 0.414 124 G N 1.508 110.312 108.800 0.007 0.000 2.217 124 G HA2 -0.379 3.581 3.960 0.000 0.000 0.246 124 G HA3 -0.379 3.581 3.960 0.000 0.000 0.246 124 G C 0.797 175.713 174.900 0.027 0.000 0.990 124 G CA 0.244 45.354 45.100 0.017 0.000 0.627 124 G HN 0.697 nan 8.290 nan 0.000 0.522 125 A N -0.381 122.452 122.820 0.023 0.000 2.072 125 A HA 0.794 5.114 4.320 0.000 0.000 0.216 125 A C 1.301 178.919 177.584 0.055 0.000 1.156 125 A CA 1.931 53.991 52.037 0.039 0.000 0.701 125 A CB -0.065 18.956 19.000 0.035 0.000 0.816 125 A HN 2.254 nan 8.150 nan 0.000 0.458 126 A N -0.775 122.047 122.820 0.004 0.000 2.594 126 A HA 0.534 4.854 4.320 0.000 0.000 0.295 126 A C -1.810 175.677 177.584 -0.163 0.000 1.071 126 A CA -0.443 51.553 52.037 -0.069 0.000 0.685 126 A CB 0.804 19.669 19.000 -0.225 0.000 1.285 126 A HN -0.003 nan 8.150 nan 0.000 0.405 127 D N 1.183 121.448 120.400 -0.225 0.000 2.468 127 D HA 0.417 5.058 4.640 0.000 0.000 0.218 127 D C 0.767 176.916 176.300 -0.252 0.000 1.155 127 D CA 0.503 54.430 54.000 -0.122 0.000 0.924 127 D CB -0.408 40.445 40.800 0.089 0.000 1.029 127 D HN 0.594 nan 8.370 nan 0.000 0.515 128 K N 0.221 120.509 120.400 -0.186 0.000 10.669 128 K HA -0.298 4.022 4.320 0.000 0.000 0.523 128 K C -0.141 176.355 176.600 -0.174 0.000 0.380 128 K CA 1.532 57.748 56.287 -0.118 0.000 1.946 128 K CB -1.041 31.446 32.500 -0.022 0.000 0.755 128 K HN 0.408 nan 8.250 nan 0.000 1.190 129 L N -0.045 121.024 121.223 -0.256 0.000 2.611 129 L HA 0.573 4.913 4.340 0.000 0.000 0.260 129 L C -1.895 174.936 176.870 -0.065 0.000 0.924 129 L CA -0.507 54.254 54.840 -0.131 0.000 0.901 129 L CB 1.626 43.737 42.059 0.087 0.000 1.369 129 L HN 0.108 nan 8.230 nan 0.000 0.415 130 F N 5.166 125.184 119.950 0.113 0.000 2.532 130 F HA 0.734 5.261 4.527 0.000 0.000 0.321 130 F C -0.147 175.665 175.800 0.019 0.000 1.089 130 F CA -1.163 56.877 58.000 0.067 0.000 0.926 130 F CB 1.942 40.968 39.000 0.043 0.000 1.168 130 F HN 0.262 nan 8.300 nan 0.000 0.459 131 I N 2.527 123.203 120.570 0.177 0.000 2.509 131 I HA 0.342 4.513 4.170 0.000 0.000 0.293 131 I C -0.588 175.546 176.117 0.028 0.000 1.020 131 I CA -0.758 60.492 61.300 -0.083 0.000 1.088 131 I CB 2.063 39.920 38.000 -0.239 0.000 1.267 131 I HN 0.505 nan 8.210 nan 0.000 0.430 132 N N 3.906 122.560 118.700 -0.076 0.000 2.362 132 N HA 0.499 5.239 4.740 0.000 0.000 0.298 132 N C -1.247 174.232 175.510 -0.053 0.000 1.048 132 N CA -0.135 52.896 53.050 -0.033 0.000 0.858 132 N CB 2.157 40.610 38.487 -0.056 0.000 1.218 132 N HN 0.741 nan 8.380 nan 0.000 0.488 133 T N -0.192 114.382 114.554 0.034 0.000 2.876 133 T HA 0.813 5.163 4.350 0.000 0.000 0.289 133 T C -0.605 174.089 174.700 -0.009 0.000 1.014 133 T CA -0.867 61.230 62.100 -0.004 0.000 0.986 133 T CB 1.710 70.572 68.868 -0.010 0.000 1.021 133 T HN 0.514 nan 8.240 nan 0.000 0.458 134 A N 1.329 124.146 122.820 -0.004 0.000 2.356 134 A HA 1.043 5.363 4.320 0.000 0.000 0.323 134 A C 0.153 177.784 177.584 0.077 0.000 1.119 134 A CA -0.612 51.430 52.037 0.009 0.000 0.790 134 A CB 1.544 20.600 19.000 0.092 0.000 1.273 134 A HN 1.529 nan 8.150 nan 0.000 0.452 135 G N -0.078 108.787 108.800 0.107 0.000 2.692 135 G HA2 0.719 4.679 3.960 0.000 0.000 0.291 135 G HA3 0.719 4.679 3.960 0.000 0.000 0.291 135 G C -0.868 174.153 174.900 0.201 0.000 1.423 135 G CA -0.254 44.914 45.100 0.115 0.000 0.843 135 G HN 1.508 nan 8.290 nan 0.000 0.486 136 M N -0.153 119.523 119.600 0.128 0.000 2.578 136 M HA 0.867 5.347 4.480 0.000 0.000 0.276 136 M C -0.584 175.716 176.300 0.001 0.000 1.245 136 M CA -0.823 54.548 55.300 0.117 0.000 0.871 136 M CB 2.307 34.986 32.600 0.132 0.000 1.722 136 M HN 1.332 nan 8.290 nan 0.000 0.473 137 G N 0.598 109.395 108.800 -0.006 0.000 2.698 137 G HA2 0.741 4.701 3.960 0.000 0.000 0.293 137 G HA3 0.741 4.701 3.960 0.000 0.000 0.293 137 G C -1.979 172.898 174.900 -0.038 0.000 1.437 137 G CA -0.522 44.540 45.100 -0.064 0.000 0.852 137 G HN 1.055 nan 8.290 nan 0.000 0.499 138 A N 0.764 123.549 122.820 -0.057 0.000 2.320 138 A HA 0.666 4.987 4.320 0.000 0.000 0.287 138 A C 0.345 177.889 177.584 -0.068 0.000 1.181 138 A CA -0.431 51.577 52.037 -0.048 0.000 0.831 138 A CB -0.045 18.927 19.000 -0.046 0.000 1.102 138 A HN 0.639 nan 8.150 nan 0.000 0.513 139 I N 4.079 124.608 120.570 -0.068 0.000 2.396 139 I HA 0.194 4.364 4.170 0.000 0.000 0.289 139 I C -2.101 173.934 176.117 -0.136 0.000 1.056 139 I CA -1.815 59.418 61.300 -0.113 0.000 1.365 139 I CB 0.997 38.935 38.000 -0.104 0.000 1.407 139 I HN 0.399 nan 8.210 nan 0.000 0.509 140 P HA 0.039 nan 4.420 nan 0.000 0.268 140 P C 0.755 177.931 177.300 -0.206 0.000 1.205 140 P CA 0.024 63.018 63.100 -0.177 0.000 0.771 140 P CB 0.519 32.097 31.700 -0.203 0.000 0.858 141 T N 1.505 115.970 114.554 -0.148 0.000 2.685 141 T HA -0.196 4.154 4.350 0.000 0.000 0.268 141 T C 1.320 175.871 174.700 -0.249 0.000 1.034 141 T CA 2.169 64.193 62.100 -0.127 0.000 1.149 141 T CB -0.838 67.995 68.868 -0.058 0.000 0.860 141 T HN 0.625 nan 8.240 nan 0.000 0.449 142 N N 1.079 119.606 118.700 -0.288 0.000 2.515 142 N HA 0.027 4.767 4.740 0.000 0.000 0.185 142 N C 0.259 175.357 175.510 -0.686 0.000 1.109 142 N CA 0.213 53.027 53.050 -0.393 0.000 0.903 142 N CB -0.607 37.762 38.487 -0.195 0.000 0.969 142 N HN 0.407 nan 8.380 nan 0.000 0.450 143 I N 1.086 121.234 120.570 -0.704 0.000 2.325 143 I HA 0.119 4.289 4.170 0.000 0.000 0.291 143 I C -0.336 175.317 176.117 -0.772 0.000 1.019 143 I CA -0.533 60.282 61.300 -0.808 0.000 1.302 143 I CB 0.477 37.922 38.000 -0.925 0.000 1.401 143 I HN 0.089 nan 8.210 nan 0.000 0.485 144 H N 4.861 123.765 119.070 -0.278 0.000 2.471 144 H HA 0.216 4.772 4.556 0.000 0.000 0.234 144 H C -1.169 174.210 175.328 0.085 0.000 1.388 144 H CA -0.667 55.330 56.048 -0.084 0.000 1.198 144 H CB 0.195 29.939 29.762 -0.029 0.000 1.714 144 H HN 0.471 nan 8.280 nan 0.000 0.536 145 W N 1.641 122.969 121.300 0.046 0.000 2.311 145 W HA 0.560 5.220 4.660 0.000 0.000 0.310 145 W C 0.548 177.074 176.519 0.012 0.000 1.274 145 W CA -0.698 56.655 57.345 0.014 0.000 1.215 145 W CB 1.114 30.574 29.460 -0.000 0.000 1.227 145 W HN 0.485 nan 8.180 nan 0.000 0.523 146 G N 0.427 109.340 108.800 0.188 0.000 2.733 146 G HA2 0.468 4.428 3.960 0.000 0.000 0.297 146 G HA3 0.468 4.428 3.960 0.000 0.000 0.297 146 G C 0.065 174.941 174.900 -0.041 0.000 1.452 146 G CA -0.212 44.938 45.100 0.084 0.000 0.940 146 G HN 0.486 nan 8.290 nan 0.000 0.547 147 A N 0.510 123.282 122.820 -0.081 0.000 2.067 147 A HA 0.004 4.324 4.320 0.000 0.000 0.219 147 A C 1.992 179.488 177.584 -0.145 0.000 1.158 147 A CA 1.807 53.695 52.037 -0.250 0.000 0.661 147 A CB -0.282 18.655 19.000 -0.105 0.000 0.801 147 A HN 0.683 nan 8.150 nan 0.000 0.452 148 Q N -0.505 119.263 119.800 -0.054 0.000 2.291 148 Q HA -0.134 4.206 4.340 0.000 0.000 0.206 148 Q C 2.006 177.975 176.000 -0.051 0.000 0.976 148 Q CA 1.710 57.491 55.803 -0.036 0.000 0.875 148 Q CB -0.340 28.392 28.738 -0.010 0.000 0.927 148 Q HN 0.897 nan 8.270 nan 0.000 0.450 149 T N -2.007 112.510 114.554 -0.061 0.000 3.113 149 T HA 0.114 4.464 4.350 0.000 0.000 0.256 149 T C 0.827 175.482 174.700 -0.075 0.000 1.131 149 T CA -0.112 61.957 62.100 -0.052 0.000 1.074 149 T CB -0.104 68.751 68.868 -0.023 0.000 0.944 149 T HN 0.019 nan 8.240 nan 0.000 0.516 150 L N 3.124 124.276 121.223 -0.119 0.000 2.456 150 L HA 0.403 4.743 4.340 0.000 0.000 0.272 150 L C 0.687 177.509 176.870 -0.080 0.000 1.189 150 L CA -0.290 54.473 54.840 -0.128 0.000 0.846 150 L CB 0.318 42.257 42.059 -0.200 0.000 1.111 150 L HN 0.376 nan 8.230 nan 0.000 0.475 151 T N -0.685 113.830 114.554 -0.065 0.000 2.883 151 T HA 0.659 5.009 4.350 0.000 0.000 0.296 151 T C -0.244 174.432 174.700 -0.039 0.000 1.117 151 T CA -0.889 61.185 62.100 -0.044 0.000 1.006 151 T CB 1.710 70.558 68.868 -0.034 0.000 1.191 151 T HN 0.671 nan 8.240 nan 0.000 0.508 152 A N 0.104 122.907 122.820 -0.029 0.000 2.567 152 A HA 0.508 4.828 4.320 0.000 0.000 0.240 152 A C 1.606 179.176 177.584 -0.023 0.000 1.053 152 A CA 0.739 52.762 52.037 -0.024 0.000 0.755 152 A CB -1.350 17.639 19.000 -0.019 0.000 0.978 152 A HN 2.417 nan 8.150 nan 0.000 0.507 153 G N 2.119 110.905 108.800 -0.022 0.000 2.307 153 G HA2 -0.172 3.788 3.960 0.000 0.000 0.210 153 G HA3 -0.172 3.788 3.960 0.000 0.000 0.210 153 G C -0.036 174.849 174.900 -0.025 0.000 1.005 153 G CA 0.150 45.238 45.100 -0.020 0.000 0.634 153 G HN 0.812 nan 8.290 nan 0.000 0.496 154 D N 1.512 121.892 120.400 -0.034 0.000 2.472 154 D HA 0.384 5.024 4.640 0.000 0.000 0.237 154 D C 0.892 177.171 176.300 -0.034 0.000 1.141 154 D CA 0.336 54.310 54.000 -0.043 0.000 0.875 154 D CB 0.740 41.501 40.800 -0.066 0.000 1.192 154 D HN 0.246 nan 8.370 nan 0.000 0.450 155 I N 2.163 122.713 120.570 -0.035 0.000 2.392 155 I HA 0.179 4.349 4.170 0.000 0.000 0.295 155 I C -0.030 176.075 176.117 -0.020 0.000 0.985 155 I CA -0.756 60.529 61.300 -0.025 0.000 1.221 155 I CB 1.256 39.240 38.000 -0.026 0.000 1.366 155 I HN 0.086 nan 8.210 nan 0.000 0.467 156 L N 6.815 128.037 121.223 -0.001 0.000 2.289 156 L HA 0.461 4.801 4.340 0.000 0.000 0.285 156 L C -0.274 176.597 176.870 0.002 0.000 1.049 156 L CA -0.120 54.732 54.840 0.021 0.000 0.804 156 L CB 1.258 43.347 42.059 0.051 0.000 1.195 156 L HN 0.333 nan 8.230 nan 0.000 0.428 157 L N 3.577 124.798 121.223 -0.004 0.000 2.323 157 L HA 0.754 5.094 4.340 0.000 0.000 0.265 157 L C -0.484 176.377 176.870 -0.015 0.000 1.012 157 L CA -0.670 54.158 54.840 -0.021 0.000 0.820 157 L CB 2.085 44.115 42.059 -0.049 0.000 1.334 157 L HN 0.244 nan 8.230 nan 0.000 0.427 158 V N -0.177 119.728 119.914 -0.015 0.000 2.823 158 V HA 0.429 4.549 4.120 0.000 0.000 0.312 158 V C 0.632 176.724 176.094 -0.005 0.000 1.072 158 V CA 0.180 62.473 62.300 -0.011 0.000 0.937 158 V CB 2.481 34.301 31.823 -0.005 0.000 1.013 158 V HN 0.924 nan 8.190 nan 0.000 0.430 159 S N 2.971 118.670 115.700 -0.002 0.000 2.575 159 S HA 0.514 4.985 4.470 0.000 0.000 0.215 159 S C 0.531 175.160 174.600 0.048 0.000 0.966 159 S CA 0.389 58.597 58.200 0.012 0.000 0.911 159 S CB 0.170 63.369 63.200 -0.001 0.000 0.780 159 S HN 1.575 nan 8.310 nan 0.000 0.514 160 G N 0.777 109.604 108.800 0.046 0.000 2.427 160 G HA2 0.445 4.405 3.960 0.000 0.000 0.306 160 G HA3 0.445 4.405 3.960 0.000 0.000 0.306 160 G C -0.763 174.166 174.900 0.049 0.000 1.280 160 G CA -0.195 44.940 45.100 0.058 0.000 0.837 160 G HN 0.426 nan 8.290 nan 0.000 0.482 161 T N -0.482 114.103 114.554 0.051 0.000 2.900 161 T HA 0.528 4.879 4.350 0.000 0.000 0.307 161 T C 0.412 175.146 174.700 0.056 0.000 1.065 161 T CA -0.228 61.901 62.100 0.050 0.000 1.105 161 T CB 0.693 69.590 68.868 0.050 0.000 0.979 161 T HN 0.510 nan 8.240 nan 0.000 0.544 162 L N 1.820 123.079 121.223 0.060 0.000 2.289 162 L HA 0.579 4.919 4.340 0.000 0.000 0.285 162 L C 1.472 178.423 176.870 0.135 0.000 1.049 162 L CA -0.393 54.492 54.840 0.076 0.000 0.804 162 L CB 0.999 43.086 42.059 0.048 0.000 1.195 162 L HN 1.149 nan 8.230 nan 0.000 0.428 163 G N 1.640 110.543 108.800 0.172 0.000 2.143 163 G HA2 -0.257 3.703 3.960 0.000 0.000 0.249 163 G HA3 -0.257 3.703 3.960 0.000 0.000 0.249 163 G C 0.413 175.384 174.900 0.118 0.000 0.981 163 G CA 0.285 45.555 45.100 0.283 0.000 0.665 163 G HN 0.732 nan 8.290 nan 0.000 0.528 164 D N -0.455 119.996 120.400 0.085 0.000 2.123 164 D HA -0.046 4.594 4.640 0.000 0.000 0.196 164 D C 1.695 177.987 176.300 -0.013 0.000 0.992 164 D CA 1.687 55.708 54.000 0.035 0.000 0.833 164 D CB -0.348 40.489 40.800 0.062 0.000 0.954 164 D HN 0.681 nan 8.370 nan 0.000 0.455 165 H N 0.078 119.113 119.070 -0.058 0.000 2.276 165 H HA -0.006 4.550 4.556 0.000 0.000 0.301 165 H C 2.221 177.423 175.328 -0.210 0.000 1.073 165 H CA 2.384 58.365 56.048 -0.111 0.000 1.311 165 H CB -0.554 29.158 29.762 -0.084 0.000 1.379 165 H HN 0.117 nan 8.280 nan 0.000 0.494 166 G N 0.008 108.694 108.800 -0.189 0.000 2.469 166 G HA2 -0.323 3.637 3.960 0.000 0.000 0.219 166 G HA3 -0.323 3.637 3.960 0.000 0.000 0.219 166 G C 1.883 176.389 174.900 -0.656 0.000 1.150 166 G CA 1.129 45.998 45.100 -0.386 0.000 0.763 166 G HN 0.638 nan 8.290 nan 0.000 0.561 167 A N 0.137 122.531 122.820 -0.709 0.000 1.898 167 A HA 0.008 4.328 4.320 0.000 0.000 0.216 167 A C 2.542 179.916 177.584 -0.351 0.000 1.181 167 A CA 2.412 54.087 52.037 -0.603 0.000 0.620 167 A CB -0.887 17.888 19.000 -0.374 0.000 0.819 167 A HN 0.303 nan 8.150 nan 0.000 0.442 168 T N 0.534 114.909 114.554 -0.299 0.000 2.746 168 T HA -0.097 4.253 4.350 0.000 0.000 0.267 168 T C 1.738 176.275 174.700 -0.271 0.000 1.039 168 T CA 1.464 63.429 62.100 -0.225 0.000 1.142 168 T CB -0.251 68.514 68.868 -0.172 0.000 0.866 168 T HN 0.326 nan 8.240 nan 0.000 0.444 169 I N 0.811 121.127 120.570 -0.422 0.000 2.286 169 I HA 0.034 4.204 4.170 0.000 0.000 0.245 169 I C 2.313 178.289 176.117 -0.236 0.000 1.104 169 I CA 0.818 61.899 61.300 -0.365 0.000 1.397 169 I CB -1.440 36.267 38.000 -0.489 0.000 1.072 169 I HN 0.233 nan 8.210 nan 0.000 0.417 170 L N 0.938 122.003 121.223 -0.264 0.000 2.012 170 L HA -0.275 4.065 4.340 0.000 0.000 0.210 170 L C 2.388 179.181 176.870 -0.128 0.000 1.073 170 L CA 1.948 56.675 54.840 -0.189 0.000 0.748 170 L CB -0.663 41.251 42.059 -0.241 0.000 0.891 170 L HN 0.319 nan 8.230 nan 0.000 0.431 171 N N -0.135 118.484 118.700 -0.135 0.000 2.166 171 N HA -0.191 4.549 4.740 0.000 0.000 0.186 171 N C 1.833 177.312 175.510 -0.053 0.000 1.019 171 N CA 1.208 54.210 53.050 -0.080 0.000 0.856 171 N CB -0.110 38.333 38.487 -0.074 0.000 0.993 171 N HN 0.236 nan 8.380 nan 0.000 0.426 172 L N -0.332 120.855 121.223 -0.059 0.000 2.056 172 L HA -0.057 4.283 4.340 0.000 0.000 0.207 172 L C 2.395 179.254 176.870 -0.017 0.000 1.078 172 L CA 1.116 55.941 54.840 -0.025 0.000 0.749 172 L CB -0.164 41.887 42.059 -0.013 0.000 0.901 172 L HN 0.238 nan 8.230 nan 0.000 0.433 173 R N -0.776 119.704 120.500 -0.034 0.000 2.173 173 R HA -0.026 4.314 4.340 0.000 0.000 0.208 173 R C 1.685 177.976 176.300 -0.014 0.000 1.035 173 R CA 0.591 56.679 56.100 -0.020 0.000 1.004 173 R CB 0.210 30.492 30.300 -0.030 0.000 0.917 173 R HN 0.389 nan 8.270 nan 0.000 0.462 174 E N 0.158 120.345 120.200 -0.022 0.000 2.460 174 E HA 0.003 4.353 4.350 0.000 0.000 0.200 174 E C -0.462 176.133 176.600 -0.008 0.000 1.011 174 E CA -0.108 56.285 56.400 -0.012 0.000 0.912 174 E CB 0.589 30.281 29.700 -0.013 0.000 0.953 174 E HN 0.107 nan 8.360 nan 0.000 0.494 175 Q N 0.821 120.614 119.800 -0.011 0.000 2.432 175 Q HA -0.162 4.178 4.340 0.000 0.000 0.349 175 Q C -1.163 174.834 176.000 -0.005 0.000 1.441 175 Q CA 0.026 55.826 55.803 -0.006 0.000 0.926 175 Q CB -1.001 27.737 28.738 0.001 0.000 1.124 175 Q HN 0.223 nan 8.270 nan 0.000 0.331 183 V N 1.253 121.189 119.914 0.035 0.000 2.760 183 V HA 0.424 4.544 4.120 0.000 0.000 0.309 183 V C 0.109 176.261 176.094 0.097 0.000 1.077 183 V CA -0.589 61.755 62.300 0.074 0.000 0.910 183 V CB 2.233 34.098 31.823 0.070 0.000 1.008 183 V HN 0.746 nan 8.190 nan 0.000 0.424 184 S N 1.900 117.703 115.700 0.172 0.000 2.568 184 S HA 0.071 4.541 4.470 0.000 0.000 0.282 184 S C 0.911 175.638 174.600 0.212 0.000 1.338 184 S CA 0.248 58.595 58.200 0.246 0.000 1.045 184 S CB 0.617 64.120 63.200 0.506 0.000 0.873 184 S HN 0.948 nan 8.310 nan 0.000 0.516 185 D N 1.706 122.219 120.400 0.188 0.000 2.350 185 D HA -0.022 4.618 4.640 0.000 0.000 0.213 185 D C 0.895 177.259 176.300 0.107 0.000 1.031 185 D CA -0.246 53.827 54.000 0.123 0.000 0.861 185 D CB -1.447 39.408 40.800 0.092 0.000 0.926 185 D HN 0.452 nan 8.370 nan 0.000 0.520 186 C N 1.540 120.921 119.300 0.135 0.000 1.050 186 C HA 0.274 4.734 4.460 0.000 0.000 0.507 186 C C 0.591 175.621 174.990 0.067 0.000 1.340 186 C CA 0.535 59.610 59.018 0.096 0.000 1.842 186 C CB -2.408 25.454 27.740 0.203 0.000 3.324 186 C HN 0.533 nan 8.230 nan 0.000 0.583 187 A N 5.411 128.253 122.820 0.037 0.000 2.604 187 A HA 0.629 4.949 4.320 0.000 0.000 0.295 187 A C -0.848 176.749 177.584 0.021 0.000 1.067 187 A CA -0.491 51.568 52.037 0.037 0.000 0.683 187 A CB 0.891 19.924 19.000 0.055 0.000 1.281 187 A HN 0.947 nan 8.150 nan 0.000 0.407 188 V N 2.479 122.405 119.914 0.021 0.000 2.470 188 V HA 0.131 4.252 4.120 0.000 0.000 0.276 188 V C 0.910 177.016 176.094 0.020 0.000 1.040 188 V CA 0.291 62.598 62.300 0.012 0.000 1.008 188 V CB 0.630 32.458 31.823 0.009 0.000 0.990 188 V HN 0.744 nan 8.190 nan 0.000 0.477 189 L N 3.557 124.785 121.223 0.008 0.000 2.592 189 L HA 0.014 4.355 4.340 0.000 0.000 0.227 189 L C 2.218 179.074 176.870 -0.023 0.000 1.127 189 L CA 0.248 55.087 54.840 -0.003 0.000 0.884 189 L CB -0.327 41.728 42.059 -0.005 0.000 1.065 189 L HN 0.779 nan 8.230 nan 0.000 0.457 190 T N 0.403 114.951 114.554 -0.010 0.000 2.699 190 T HA -0.133 4.217 4.350 0.000 0.000 0.268 190 T C -0.511 174.167 174.700 -0.036 0.000 1.036 190 T CA 1.449 63.543 62.100 -0.010 0.000 1.147 190 T CB -1.005 67.859 68.868 -0.007 0.000 0.862 190 T HN 0.265 nan 8.240 nan 0.000 0.446 191 P HA 0.032 nan 4.420 nan 0.000 0.217 191 P C 1.704 178.808 177.300 -0.327 0.000 1.150 191 P CA 0.577 63.620 63.100 -0.095 0.000 0.832 191 P CB -0.152 31.574 31.700 0.043 0.000 0.787 192 L N -0.928 120.022 121.223 -0.454 0.000 2.056 192 L HA -0.125 4.215 4.340 0.000 0.000 0.207 192 L C 2.227 178.973 176.870 -0.207 0.000 1.078 192 L CA 1.689 56.224 54.840 -0.507 0.000 0.749 192 L CB -0.605 41.278 42.059 -0.293 0.000 0.901 192 L HN -0.071 nan 8.230 nan 0.000 0.433 193 I N -0.510 119.999 120.570 -0.101 0.000 2.226 193 I HA -0.300 3.870 4.170 0.000 0.000 0.245 193 I C 2.489 178.652 176.117 0.076 0.000 1.100 193 I CA 0.880 62.182 61.300 0.003 0.000 1.374 193 I CB -0.299 37.741 38.000 0.068 0.000 1.057 193 I HN 0.338 nan 8.210 nan 0.000 0.413 194 Q N 0.152 119.971 119.800 0.032 0.000 2.291 194 Q HA -0.127 4.214 4.340 0.000 0.000 0.205 194 Q C 2.238 178.264 176.000 0.043 0.000 0.970 194 Q CA 1.369 57.202 55.803 0.049 0.000 0.876 194 Q CB -0.688 28.059 28.738 0.014 0.000 0.935 194 Q HN 0.475 nan 8.270 nan 0.000 0.455 195 T N 1.337 115.894 114.554 0.005 0.000 2.803 195 T HA -0.081 4.269 4.350 0.000 0.000 0.269 195 T C 1.824 176.549 174.700 0.041 0.000 1.052 195 T CA 0.841 62.948 62.100 0.012 0.000 1.136 195 T CB -0.058 68.796 68.868 -0.023 0.000 0.864 195 T HN 0.238 nan 8.240 nan 0.000 0.467 196 L N 0.205 121.468 121.223 0.067 0.000 2.418 196 L HA 0.185 4.525 4.340 0.000 0.000 0.218 196 L C 2.700 179.728 176.870 0.263 0.000 1.125 196 L CA 0.298 55.199 54.840 0.102 0.000 0.835 196 L CB -0.493 41.559 42.059 -0.010 0.000 0.953 196 L HN 0.101 nan 8.230 nan 0.000 0.454 197 R N 1.175 121.838 120.500 0.273 0.000 2.119 197 R HA -0.233 4.107 4.340 0.000 0.000 0.246 197 R C 1.166 177.536 176.300 0.117 0.000 1.146 197 R CA 2.402 58.625 56.100 0.204 0.000 0.962 197 R CB -0.142 30.195 30.300 0.061 0.000 0.863 197 R HN 0.355 nan 8.270 nan 0.000 0.442 198 D N -0.417 120.034 120.400 0.085 0.000 2.347 198 D HA 0.083 4.723 4.640 0.000 0.000 0.213 198 D C 0.117 176.455 176.300 0.063 0.000 0.985 198 D CA 0.486 54.516 54.000 0.050 0.000 0.879 198 D CB 0.223 41.042 40.800 0.032 0.000 0.919 198 D HN 0.234 nan 8.370 nan 0.000 0.526 199 I N 2.608 123.235 120.570 0.094 0.000 2.322 199 I HA 0.093 4.263 4.170 0.000 0.000 0.292 199 I C -1.175 175.005 176.117 0.105 0.000 1.060 199 I CA -1.436 59.911 61.300 0.078 0.000 1.309 199 I CB 1.405 39.438 38.000 0.055 0.000 1.415 199 I HN -0.146 nan 8.210 nan 0.000 0.492 200 P HA -0.092 nan 4.420 nan 0.000 0.219 200 P C 1.358 178.713 177.300 0.090 0.000 1.150 200 P CA 0.930 64.081 63.100 0.085 0.000 0.814 200 P CB 0.207 31.939 31.700 0.053 0.000 0.787 201 G N 0.154 108.987 108.800 0.056 0.000 2.776 201 G HA2 0.048 4.009 3.960 0.000 0.000 0.209 201 G HA3 0.048 4.009 3.960 0.000 0.000 0.209 201 G C 0.475 175.383 174.900 0.015 0.000 1.145 201 G CA -0.080 45.038 45.100 0.031 0.000 0.791 201 G HN 0.180 nan 8.290 nan 0.000 0.530 202 V N 0.472 120.411 119.914 0.041 0.000 2.508 202 V HA 0.214 4.334 4.120 0.000 0.000 0.281 202 V C 0.867 176.942 176.094 -0.033 0.000 1.041 202 V CA 0.227 62.483 62.300 -0.072 0.000 1.016 202 V CB 1.474 33.207 31.823 -0.151 0.000 0.984 202 V HN 0.298 nan 8.190 nan 0.000 0.478 203 K N 2.873 123.183 120.400 -0.151 0.000 2.424 203 K HA 0.572 4.892 4.320 0.000 0.000 0.198 203 K C 0.255 176.789 176.600 -0.110 0.000 1.190 203 K CA 0.561 56.816 56.287 -0.053 0.000 0.935 203 K CB 1.264 33.717 32.500 -0.078 0.000 1.087 203 K HN 0.727 nan 8.250 nan 0.000 0.524 204 A N 1.100 123.754 122.820 -0.277 0.000 2.589 204 A HA 0.690 5.010 4.320 0.000 0.000 0.296 204 A C -2.063 175.395 177.584 -0.210 0.000 1.062 204 A CA -0.575 51.318 52.037 -0.240 0.000 0.686 204 A CB 1.407 20.126 19.000 -0.468 0.000 1.282 204 A HN 0.071 nan 8.150 nan 0.000 0.404 205 L N 1.396 122.583 121.223 -0.060 0.000 2.464 205 L HA 0.766 5.106 4.340 0.000 0.000 0.266 205 L C -0.582 176.356 176.870 0.113 0.000 0.965 205 L CA -0.175 54.634 54.840 -0.052 0.000 0.833 205 L CB 1.973 43.859 42.059 -0.288 0.000 1.296 205 L HN 0.827 nan 8.230 nan 0.000 0.405 206 R N 1.384 121.938 120.500 0.090 0.000 2.740 206 R HA 0.455 4.795 4.340 0.000 0.000 0.273 206 R C -1.658 174.627 176.300 -0.026 0.000 0.998 206 R CA -0.881 55.239 56.100 0.034 0.000 0.900 206 R CB 2.224 32.493 30.300 -0.051 0.000 1.223 206 R HN 0.752 nan 8.270 nan 0.000 0.466 207 D N 0.002 120.384 120.400 -0.029 0.000 2.388 207 D HA 0.483 5.123 4.640 0.000 0.000 0.254 207 D C -0.583 175.677 176.300 -0.066 0.000 1.111 207 D CA -0.702 53.273 54.000 -0.040 0.000 0.993 207 D CB 1.109 41.895 40.800 -0.025 0.000 1.118 207 D HN 0.451 nan 8.370 nan 0.000 0.502 208 A N 0.413 123.197 122.820 -0.060 0.000 2.978 208 A HA 0.498 4.818 4.320 0.000 0.000 0.341 208 A C 0.609 178.164 177.584 -0.048 0.000 1.105 208 A CA -0.298 51.697 52.037 -0.069 0.000 0.819 208 A CB -0.379 18.580 19.000 -0.069 0.000 1.080 208 A HN 0.640 nan 8.150 nan 0.000 0.476 209 T N -1.009 113.512 114.554 -0.055 0.000 3.074 209 T HA 0.228 4.578 4.350 0.000 0.000 0.181 209 T C 0.951 175.627 174.700 -0.040 0.000 0.714 209 T CA -0.070 62.000 62.100 -0.050 0.000 2.341 209 T CB -0.330 68.500 68.868 -0.063 0.000 2.346 209 T HN 0.536 nan 8.240 nan 0.000 0.391 210 R N 1.701 122.168 120.500 -0.055 0.000 2.484 210 R HA 0.350 4.690 4.340 0.000 0.000 0.293 210 R C 1.172 177.439 176.300 -0.054 0.000 1.023 210 R CA 1.034 57.104 56.100 -0.050 0.000 1.037 210 R CB -0.449 29.808 30.300 -0.072 0.000 0.951 210 R HN 1.070 nan 8.270 nan 0.000 0.418 211 G N 2.643 111.417 108.800 -0.042 0.000 2.176 211 G HA2 -0.273 3.687 3.960 0.000 0.000 0.253 211 G HA3 -0.273 3.687 3.960 0.000 0.000 0.253 211 G C 0.692 175.557 174.900 -0.058 0.000 0.979 211 G CA 0.171 45.233 45.100 -0.063 0.000 0.641 211 G HN 1.428 nan 8.290 nan 0.000 0.530 212 G N -1.338 107.440 108.800 -0.036 0.000 2.598 212 G HA2 -0.037 3.923 3.960 0.000 0.000 0.269 212 G HA3 -0.037 3.923 3.960 0.000 0.000 0.269 212 G C 1.581 176.442 174.900 -0.065 0.000 1.289 212 G CA 2.436 47.518 45.100 -0.030 0.000 0.926 212 G HN 1.940 nan 8.290 nan 0.000 0.567 213 V N -0.215 119.660 119.914 -0.065 0.000 2.809 213 V HA -0.031 4.090 4.120 0.000 0.000 0.256 213 V C 2.269 178.311 176.094 -0.086 0.000 1.080 213 V CA 2.599 64.842 62.300 -0.095 0.000 1.102 213 V CB -0.485 31.289 31.823 -0.082 0.000 0.705 213 V HN 0.885 nan 8.190 nan 0.000 0.475 214 N N 1.793 120.461 118.700 -0.052 0.000 2.069 214 N HA -0.143 4.597 4.740 0.000 0.000 0.191 214 N C 1.845 177.394 175.510 0.066 0.000 1.031 214 N CA 2.380 55.438 53.050 0.013 0.000 0.852 214 N CB -0.559 37.916 38.487 -0.020 0.000 1.018 214 N HN 0.636 nan 8.380 nan 0.000 0.423 215 A N 0.133 122.930 122.820 -0.037 0.000 1.902 215 A HA -0.056 4.264 4.320 0.000 0.000 0.217 215 A C 2.569 180.107 177.584 -0.077 0.000 1.181 215 A CA 1.630 53.633 52.037 -0.056 0.000 0.623 215 A CB -0.885 18.061 19.000 -0.089 0.000 0.818 215 A HN 0.166 nan 8.150 nan 0.000 0.443 216 V N -0.582 119.231 119.914 -0.169 0.000 2.343 216 V HA -0.223 3.897 4.120 0.000 0.000 0.247 216 V C 2.546 178.358 176.094 -0.471 0.000 1.051 216 V CA 1.972 64.056 62.300 -0.361 0.000 1.036 216 V CB -0.664 30.883 31.823 -0.460 0.000 0.654 216 V HN 0.366 nan 8.190 nan 0.000 0.451 217 V N -0.606 119.137 119.914 -0.284 0.000 2.358 217 V HA -0.261 3.859 4.120 0.000 0.000 0.246 217 V C 2.309 178.349 176.094 -0.090 0.000 1.047 217 V CA 2.174 64.357 62.300 -0.195 0.000 1.035 217 V CB -0.733 31.011 31.823 -0.131 0.000 0.658 217 V HN 0.623 nan 8.190 nan 0.000 0.452 218 H N -0.045 118.982 119.070 -0.071 0.000 2.421 218 H HA -0.143 4.413 4.556 0.000 0.000 0.298 218 H C 2.331 177.659 175.328 -0.001 0.000 1.087 218 H CA 1.839 57.869 56.048 -0.029 0.000 1.330 218 H CB 0.051 29.785 29.762 -0.047 0.000 1.388 218 H HN 0.510 nan 8.280 nan 0.000 0.526 219 E N -0.490 119.762 120.200 0.086 0.000 2.106 219 E HA -0.120 4.230 4.350 0.000 0.000 0.192 219 E C 1.403 178.129 176.600 0.210 0.000 0.984 219 E CA 0.581 57.035 56.400 0.089 0.000 0.806 219 E CB -0.012 29.701 29.700 0.022 0.000 0.750 219 E HN 0.313 nan 8.360 nan 0.000 0.458 220 F N 0.937 120.884 119.950 -0.005 0.000 2.095 220 F HA -0.144 4.383 4.527 0.000 0.000 0.298 220 F C 2.396 178.181 175.800 -0.025 0.000 1.104 220 F CA 1.099 59.087 58.000 -0.020 0.000 1.232 220 F CB -1.200 37.779 39.000 -0.035 0.000 0.987 220 F HN 0.023 nan 8.300 nan 0.000 0.475 221 A N -0.295 122.626 122.820 0.168 0.000 1.933 221 A HA -0.010 4.310 4.320 0.000 0.000 0.218 221 A C 2.434 180.049 177.584 0.051 0.000 1.175 221 A CA 1.813 53.887 52.037 0.061 0.000 0.628 221 A CB -1.128 17.864 19.000 -0.012 0.000 0.814 221 A HN 0.292 nan 8.150 nan 0.000 0.444 222 A N -0.312 122.550 122.820 0.071 0.000 1.929 222 A HA 0.289 4.609 4.320 0.000 0.000 0.216 222 A C 2.456 180.069 177.584 0.048 0.000 1.176 222 A CA 1.650 53.721 52.037 0.055 0.000 0.628 222 A CB -0.875 18.162 19.000 0.061 0.000 0.816 222 A HN 0.979 nan 8.150 nan 0.000 0.444 223 A N -0.484 122.376 122.820 0.067 0.000 1.933 223 A HA -0.182 4.139 4.320 0.000 0.000 0.218 223 A C 2.246 179.839 177.584 0.015 0.000 1.175 223 A CA 1.929 53.994 52.037 0.048 0.000 0.628 223 A CB -1.138 17.905 19.000 0.072 0.000 0.814 223 A HN 1.249 nan 8.150 nan 0.000 0.444 224 C N -3.800 115.503 119.300 0.005 0.000 3.065 224 C HA 0.575 5.035 4.460 0.000 0.000 0.285 224 C C 1.741 176.724 174.990 -0.013 0.000 1.257 224 C CA 0.262 59.268 59.018 -0.020 0.000 1.691 224 C CB -0.408 27.300 27.740 -0.054 0.000 2.089 224 C HN 1.713 nan 8.230 nan 0.000 0.630 225 G N 0.725 109.524 108.800 -0.001 0.000 2.176 225 G HA2 -0.213 3.747 3.960 0.000 0.000 0.252 225 G HA3 -0.213 3.747 3.960 0.000 0.000 0.252 225 G C -0.110 174.786 174.900 -0.007 0.000 1.024 225 G CA 0.285 45.385 45.100 -0.001 0.000 0.755 225 G HN 0.793 nan 8.290 nan 0.000 0.507 226 C N -0.747 118.547 119.300 -0.009 0.000 2.719 226 C HA 0.908 5.368 4.460 0.000 0.000 0.327 226 C C 1.213 176.195 174.990 -0.014 0.000 1.238 226 C CA -0.173 58.837 59.018 -0.014 0.000 1.727 226 C CB 1.408 29.135 27.740 -0.021 0.000 2.256 226 C HN 0.876 nan 8.230 nan 0.000 0.489 227 G N 0.328 109.117 108.800 -0.018 0.000 2.572 227 G HA2 0.622 4.582 3.960 0.000 0.000 0.261 227 G HA3 0.622 4.582 3.960 0.000 0.000 0.261 227 G C -0.939 173.944 174.900 -0.028 0.000 1.197 227 G CA -0.215 44.869 45.100 -0.027 0.000 0.870 227 G HN 0.690 nan 8.290 nan 0.000 0.548 228 I N 0.162 120.706 120.570 -0.045 0.000 2.533 228 I HA 0.292 4.462 4.170 0.000 0.000 0.290 228 I C -0.627 175.462 176.117 -0.048 0.000 1.056 228 I CA -0.465 60.813 61.300 -0.037 0.000 1.057 228 I CB 2.485 40.468 38.000 -0.028 0.000 1.240 228 I HN 0.454 nan 8.210 nan 0.000 0.423 229 E N 6.668 126.849 120.200 -0.031 0.000 2.187 229 E HA 0.626 4.977 4.350 0.000 0.000 0.268 229 E C -1.181 175.404 176.600 -0.025 0.000 0.896 229 E CA -0.625 55.757 56.400 -0.030 0.000 0.766 229 E CB 3.046 32.734 29.700 -0.021 0.000 1.142 229 E HN 0.398 nan 8.360 nan 0.000 0.408 230 I N 1.593 122.146 120.570 -0.029 0.000 2.509 230 I HA 0.172 4.342 4.170 0.000 0.000 0.293 230 I C -0.169 175.934 176.117 -0.023 0.000 1.020 230 I CA -0.689 60.595 61.300 -0.026 0.000 1.088 230 I CB 2.136 40.116 38.000 -0.033 0.000 1.267 230 I HN 0.341 nan 8.210 nan 0.000 0.430 231 S N 4.838 120.526 115.700 -0.019 0.000 2.411 231 S HA 0.125 4.595 4.470 0.000 0.000 0.294 231 S C 1.019 175.606 174.600 -0.022 0.000 1.115 231 S CA -0.369 57.819 58.200 -0.019 0.000 1.071 231 S CB 0.638 63.830 63.200 -0.013 0.000 0.967 231 S HN 0.773 nan 8.310 nan 0.000 0.488 232 E N 3.646 123.829 120.200 -0.030 0.000 2.058 232 E HA -0.174 4.176 4.350 0.000 0.000 0.194 232 E C 1.827 178.410 176.600 -0.028 0.000 0.997 232 E CA 1.797 58.177 56.400 -0.033 0.000 0.801 232 E CB -0.198 29.476 29.700 -0.043 0.000 0.746 232 E HN 0.877 nan 8.360 nan 0.000 0.450 233 S N -0.168 115.515 115.700 -0.028 0.000 2.474 233 S HA 0.020 4.490 4.470 0.000 0.000 0.235 233 S C 1.935 176.529 174.600 -0.010 0.000 0.997 233 S CA 0.697 58.885 58.200 -0.020 0.000 0.949 233 S CB 0.141 63.327 63.200 -0.022 0.000 0.766 233 S HN 0.361 nan 8.310 nan 0.000 0.517 234 A N 1.089 123.904 122.820 -0.008 0.000 2.206 234 A HA 0.414 4.734 4.320 0.000 0.000 0.211 234 A C 0.879 178.464 177.584 0.002 0.000 1.158 234 A CA -0.122 51.915 52.037 -0.000 0.000 0.761 234 A CB -0.539 18.461 19.000 0.000 0.000 0.801 234 A HN 0.572 nan 8.150 nan 0.000 0.473 235 L N 2.176 123.397 121.223 -0.003 0.000 2.477 235 L HA 0.194 4.534 4.340 0.000 0.000 0.272 235 L C -2.140 174.735 176.870 0.009 0.000 1.157 235 L CA -1.389 53.450 54.840 -0.001 0.000 0.889 235 L CB 0.251 42.303 42.059 -0.011 0.000 1.158 235 L HN 0.147 nan 8.230 nan 0.000 0.473 236 P HA 0.249 nan 4.420 nan 0.000 0.287 236 P C -0.961 176.357 177.300 0.030 0.000 1.294 236 P CA -0.229 62.886 63.100 0.025 0.000 0.776 236 P CB 1.471 33.191 31.700 0.034 0.000 0.889 237 V N 4.158 124.090 119.914 0.030 0.000 2.524 237 V HA 0.242 4.362 4.120 0.000 0.000 0.297 237 V C 0.485 176.602 176.094 0.038 0.000 1.035 237 V CA -0.960 61.365 62.300 0.041 0.000 0.867 237 V CB 1.863 33.711 31.823 0.041 0.000 1.004 237 V HN 0.408 nan 8.190 nan 0.000 0.426 238 K N 4.564 124.990 120.400 0.043 0.000 2.469 238 K HA 0.093 4.413 4.320 0.000 0.000 0.274 238 K C -1.581 175.039 176.600 0.034 0.000 0.983 238 K CA -1.023 55.284 56.287 0.035 0.000 0.974 238 K CB 0.836 33.356 32.500 0.035 0.000 0.913 238 K HN 0.325 nan 8.250 nan 0.000 0.493 239 P HA -0.247 nan 4.420 nan 0.000 0.216 239 P C 0.946 178.262 177.300 0.026 0.000 1.154 239 P CA 1.617 64.730 63.100 0.023 0.000 0.865 239 P CB 0.135 31.846 31.700 0.017 0.000 0.789 240 A N -0.920 121.914 122.820 0.024 0.000 1.930 240 A HA -0.125 4.195 4.320 0.000 0.000 0.217 240 A C 2.303 179.903 177.584 0.028 0.000 1.175 240 A CA 1.603 53.652 52.037 0.020 0.000 0.627 240 A CB -1.574 17.433 19.000 0.012 0.000 0.815 240 A HN 0.042 nan 8.150 nan 0.000 0.443 241 V N -0.063 119.876 119.914 0.043 0.000 2.358 241 V HA -0.246 3.874 4.120 0.000 0.000 0.246 241 V C 2.527 178.686 176.094 0.110 0.000 1.047 241 V CA 2.076 64.424 62.300 0.079 0.000 1.035 241 V CB -0.849 31.037 31.823 0.106 0.000 0.658 241 V HN 0.516 nan 8.190 nan 0.000 0.452 242 R N 0.271 120.817 120.500 0.076 0.000 2.154 242 R HA -0.177 4.163 4.340 0.000 0.000 0.248 242 R C 2.409 178.742 176.300 0.056 0.000 1.155 242 R CA 1.572 57.708 56.100 0.060 0.000 0.979 242 R CB -0.797 29.525 30.300 0.037 0.000 0.869 242 R HN 0.623 nan 8.270 nan 0.000 0.452 243 G N 0.035 108.864 108.800 0.048 0.000 2.404 243 G HA2 -0.204 3.756 3.960 0.000 0.000 0.215 243 G HA3 -0.204 3.756 3.960 0.000 0.000 0.215 243 G C 1.430 176.359 174.900 0.049 0.000 1.174 243 G CA 0.671 45.794 45.100 0.038 0.000 0.780 243 G HN 0.143 nan 8.290 nan 0.000 0.537 244 V N 0.659 120.613 119.914 0.066 0.000 2.295 244 V HA -0.231 3.889 4.120 0.000 0.000 0.246 244 V C 3.095 179.274 176.094 0.141 0.000 1.049 244 V CA 1.810 64.163 62.300 0.089 0.000 1.024 244 V CB -0.801 31.066 31.823 0.074 0.000 0.648 244 V HN 0.510 nan 8.190 nan 0.000 0.447 245 C N -0.248 119.153 119.300 0.169 0.000 2.385 245 C HA -0.190 4.270 4.460 0.000 0.000 0.275 245 C C 2.738 177.762 174.990 0.057 0.000 1.207 245 C CA 0.986 60.069 59.018 0.107 0.000 1.760 245 C CB -1.102 26.677 27.740 0.065 0.000 2.051 245 C HN 0.578 nan 8.230 nan 0.000 0.467 246 E N 0.027 120.255 120.200 0.046 0.000 2.153 246 E HA -0.134 4.216 4.350 0.000 0.000 0.194 246 E C 2.047 178.664 176.600 0.028 0.000 0.988 246 E CA 0.982 57.399 56.400 0.028 0.000 0.811 246 E CB -0.280 29.434 29.700 0.023 0.000 0.746 246 E HN 0.673 nan 8.360 nan 0.000 0.466 247 L N -0.240 121.006 121.223 0.038 0.000 2.298 247 L HA -0.041 4.300 4.340 0.000 0.000 0.209 247 L C 1.502 178.393 176.870 0.035 0.000 1.084 247 L CA 0.288 55.148 54.840 0.032 0.000 0.816 247 L CB 0.269 42.346 42.059 0.030 0.000 0.967 247 L HN 0.098 nan 8.230 nan 0.000 0.460 248 L N -1.395 119.860 121.223 0.054 0.000 2.731 248 L HA 0.359 4.699 4.340 0.000 0.000 0.240 248 L C 1.647 178.545 176.870 0.046 0.000 1.120 248 L CA 0.974 55.848 54.840 0.057 0.000 0.913 248 L CB -0.695 41.417 42.059 0.089 0.000 1.213 248 L HN 0.317 nan 8.230 nan 0.000 0.515 249 G N 0.538 109.359 108.800 0.035 0.000 2.220 249 G HA2 -0.314 3.646 3.960 0.000 0.000 0.269 249 G HA3 -0.314 3.646 3.960 0.000 0.000 0.269 249 G C 0.682 175.581 174.900 -0.001 0.000 0.977 249 G CA 0.662 45.770 45.100 0.013 0.000 0.634 249 G HN 0.327 nan 8.290 nan 0.000 0.539 250 L N 0.351 121.582 121.223 0.014 0.000 2.479 250 L HA 0.395 4.736 4.340 0.000 0.000 0.270 250 L C 0.427 177.150 176.870 -0.245 0.000 1.236 250 L CA -0.193 54.606 54.840 -0.068 0.000 0.823 250 L CB 0.315 42.396 42.059 0.038 0.000 1.098 250 L HN 0.104 nan 8.230 nan 0.000 0.500 251 D N 0.042 120.186 120.400 -0.427 0.000 2.303 251 D HA 0.332 4.972 4.640 0.000 0.000 0.236 251 D C 0.541 176.385 176.300 -0.759 0.000 1.068 251 D CA -0.324 53.423 54.000 -0.422 0.000 0.830 251 D CB 2.063 42.713 40.800 -0.249 0.000 1.109 251 D HN 0.548 nan 8.370 nan 0.000 0.496 252 A N 4.257 126.737 122.820 -0.567 0.000 2.032 252 A HA -0.152 4.168 4.320 0.000 0.000 0.221 252 A C 2.216 179.663 177.584 -0.229 0.000 1.165 252 A CA 0.993 52.795 52.037 -0.391 0.000 0.645 252 A CB -0.478 18.500 19.000 -0.036 0.000 0.807 252 A HN 0.745 nan 8.150 nan 0.000 0.453 253 L N -0.457 120.643 121.223 -0.205 0.000 2.265 253 L HA -0.181 4.159 4.340 0.000 0.000 0.215 253 L C 1.799 178.587 176.870 -0.136 0.000 1.117 253 L CA 0.956 55.718 54.840 -0.129 0.000 0.782 253 L CB -0.385 41.613 42.059 -0.102 0.000 0.914 253 L HN 0.409 nan 8.230 nan 0.000 0.441 254 N N -1.184 117.378 118.700 -0.230 0.000 2.415 254 N HA 0.029 4.769 4.740 0.000 0.000 0.174 254 N C 0.344 175.832 175.510 -0.037 0.000 1.048 254 N CA 0.142 53.092 53.050 -0.167 0.000 0.895 254 N CB 0.163 38.525 38.487 -0.208 0.000 1.036 254 N HN 0.006 nan 8.380 nan 0.000 0.449 255 F N 1.938 121.872 119.950 -0.027 0.000 2.595 255 F HA 0.187 4.714 4.527 0.000 0.000 0.359 255 F C 1.324 177.118 175.800 -0.010 0.000 1.147 255 F CA -1.488 56.502 58.000 -0.016 0.000 1.341 255 F CB -0.142 38.853 39.000 -0.008 0.000 1.104 255 F HN -0.126 nan 8.300 nan 0.000 0.603 256 A N 3.798 126.750 122.820 0.221 0.000 2.371 256 A HA 0.414 4.734 4.320 0.000 0.000 0.257 256 A C 0.059 177.717 177.584 0.124 0.000 1.089 256 A CA -0.597 51.511 52.037 0.119 0.000 0.794 256 A CB 0.092 19.150 19.000 0.097 0.000 1.029 256 A HN 0.756 nan 8.150 nan 0.000 0.488 257 N N 0.943 119.671 118.700 0.047 0.000 2.272 257 N HA 0.359 5.099 4.740 0.000 0.000 0.305 257 N C -0.721 174.751 175.510 -0.064 0.000 1.103 257 N CA -0.494 52.573 53.050 0.028 0.000 0.791 257 N CB 1.959 40.463 38.487 0.027 0.000 1.356 257 N HN 0.638 nan 8.380 nan 0.000 0.486 258 E N 0.085 120.231 120.200 -0.089 0.000 2.693 258 E HA 0.254 4.604 4.350 0.000 0.000 0.214 258 E C 0.187 176.761 176.600 -0.043 0.000 0.990 258 E CA -0.066 56.249 56.400 -0.142 0.000 1.047 258 E CB 0.967 30.459 29.700 -0.345 0.000 1.039 258 E HN 0.833 nan 8.360 nan 0.000 0.475 259 G N 1.058 109.854 108.800 -0.007 0.000 5.602 259 G HA2 0.086 4.046 3.960 0.000 0.000 0.197 259 G HA3 0.086 4.046 3.960 0.000 0.000 0.197 259 G C -0.159 174.753 174.900 0.020 0.000 0.705 259 G CA -0.402 44.707 45.100 0.015 0.000 0.662 259 G HN -0.218 nan 8.290 nan 0.000 0.365 260 K N 0.732 121.136 120.400 0.006 0.000 2.371 260 K HA 0.633 4.953 4.320 0.000 0.000 0.251 260 K C -0.650 175.941 176.600 -0.015 0.000 0.934 260 K CA -0.573 55.716 56.287 0.004 0.000 0.798 260 K CB 2.776 35.282 32.500 0.010 0.000 1.204 260 K HN 0.122 nan 8.250 nan 0.000 0.427 261 L N 1.325 122.536 121.223 -0.020 0.000 2.334 261 L HA 0.570 4.910 4.340 0.000 0.000 0.272 261 L C -0.277 176.568 176.870 -0.042 0.000 1.020 261 L CA -1.345 53.472 54.840 -0.038 0.000 0.812 261 L CB 1.779 43.806 42.059 -0.053 0.000 1.264 261 L HN 0.120 nan 8.230 nan 0.000 0.439 262 V N 3.267 123.151 119.914 -0.050 0.000 2.417 262 V HA 0.497 4.617 4.120 0.000 0.000 0.291 262 V C -0.240 175.874 176.094 0.034 0.000 1.024 262 V CA -0.349 61.930 62.300 -0.035 0.000 0.861 262 V CB 1.758 33.507 31.823 -0.124 0.000 0.985 262 V HN 0.464 nan 8.190 nan 0.000 0.436 263 I N 3.675 124.263 120.570 0.029 0.000 2.498 263 I HA 0.783 4.953 4.170 0.000 0.000 0.290 263 I C 0.102 176.221 176.117 0.003 0.000 1.032 263 I CA -0.591 60.692 61.300 -0.028 0.000 1.073 263 I CB 2.082 40.008 38.000 -0.122 0.000 1.251 263 I HN 0.653 nan 8.210 nan 0.000 0.426 264 A N 6.154 128.939 122.820 -0.059 0.000 2.318 264 A HA 0.895 5.215 4.320 0.000 0.000 0.324 264 A C -0.543 176.954 177.584 -0.146 0.000 1.170 264 A CA -0.553 51.420 52.037 -0.106 0.000 0.810 264 A CB 1.259 20.108 19.000 -0.253 0.000 1.198 264 A HN 0.708 nan 8.150 nan 0.000 0.484 265 V N 0.061 119.913 119.914 -0.103 0.000 3.078 265 V HA 0.709 4.829 4.120 0.000 0.000 0.311 265 V C -0.328 175.729 176.094 -0.061 0.000 1.138 265 V CA -1.001 61.246 62.300 -0.088 0.000 1.007 265 V CB 1.418 33.193 31.823 -0.080 0.000 1.045 265 V HN 0.903 nan 8.190 nan 0.000 0.432 266 E N 1.238 121.412 120.200 -0.043 0.000 2.452 266 E HA 0.137 4.487 4.350 0.000 0.000 0.261 266 E C 1.319 177.903 176.600 -0.027 0.000 0.987 266 E CA 0.753 57.135 56.400 -0.029 0.000 0.926 266 E CB 0.788 30.480 29.700 -0.014 0.000 0.934 266 E HN 0.738 nan 8.360 nan 0.000 0.452 267 R N 3.604 124.089 120.500 -0.024 0.000 2.112 267 R HA -0.281 4.059 4.340 0.000 0.000 0.242 267 R C 1.648 177.939 176.300 -0.016 0.000 1.137 267 R CA 2.223 58.311 56.100 -0.020 0.000 0.944 267 R CB -0.379 29.911 30.300 -0.016 0.000 0.857 267 R HN 0.759 nan 8.270 nan 0.000 0.435 268 N N 0.323 119.016 118.700 -0.012 0.000 2.513 268 N HA -0.146 4.594 4.740 0.000 0.000 0.187 268 N C 0.933 176.437 175.510 -0.010 0.000 1.056 268 N CA 1.553 54.598 53.050 -0.008 0.000 0.907 268 N CB -0.105 38.379 38.487 -0.005 0.000 0.954 268 N HN 0.383 nan 8.380 nan 0.000 0.445 269 A N -0.544 122.268 122.820 -0.014 0.000 2.348 269 A HA 0.625 4.945 4.320 0.000 0.000 0.224 269 A C 2.224 179.792 177.584 -0.028 0.000 1.227 269 A CA 0.450 52.477 52.037 -0.016 0.000 0.885 269 A CB -0.139 18.853 19.000 -0.013 0.000 0.933 269 A HN 0.368 nan 8.150 nan 0.000 0.506 270 A N 0.736 123.538 122.820 -0.030 0.000 1.917 270 A HA -0.219 4.102 4.320 0.000 0.000 0.219 270 A C 1.835 179.393 177.584 -0.044 0.000 1.182 270 A CA 2.163 54.177 52.037 -0.039 0.000 0.633 270 A CB -0.382 18.599 19.000 -0.031 0.000 0.819 270 A HN 0.497 nan 8.150 nan 0.000 0.448 271 E N -0.837 119.345 120.200 -0.030 0.000 2.072 271 E HA -0.173 4.177 4.350 0.000 0.000 0.191 271 E C 2.217 178.798 176.600 -0.032 0.000 0.985 271 E CA 1.288 57.672 56.400 -0.027 0.000 0.801 271 E CB -0.257 29.437 29.700 -0.010 0.000 0.750 271 E HN 0.772 nan 8.360 nan 0.000 0.452 272 Q N 0.322 120.108 119.800 -0.024 0.000 2.096 272 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 272 Q C 2.046 178.024 176.000 -0.037 0.000 0.982 272 Q CA 1.627 57.418 55.803 -0.020 0.000 0.850 272 Q CB 0.074 28.806 28.738 -0.010 0.000 0.901 272 Q HN 0.185 nan 8.270 nan 0.000 0.422 273 V N 0.961 120.844 119.914 -0.053 0.000 2.323 273 V HA -0.255 3.865 4.120 0.000 0.000 0.244 273 V C 2.355 178.379 176.094 -0.117 0.000 1.041 273 V CA 1.313 63.569 62.300 -0.073 0.000 1.025 273 V CB -0.531 31.244 31.823 -0.080 0.000 0.656 273 V HN 0.467 nan 8.190 nan 0.000 0.451 274 L N 0.154 121.285 121.223 -0.153 0.000 2.012 274 L HA -0.231 4.109 4.340 0.000 0.000 0.210 274 L C 2.623 179.285 176.870 -0.345 0.000 1.073 274 L CA 2.235 56.896 54.840 -0.299 0.000 0.748 274 L CB -0.672 41.237 42.059 -0.249 0.000 0.891 274 L HN 0.408 nan 8.230 nan 0.000 0.431 275 A N -0.665 122.069 122.820 -0.143 0.000 1.972 275 A HA -0.143 4.177 4.320 0.000 0.000 0.219 275 A C 2.388 179.970 177.584 -0.003 0.000 1.169 275 A CA 1.607 53.624 52.037 -0.033 0.000 0.635 275 A CB -0.535 18.471 19.000 0.010 0.000 0.810 275 A HN 0.543 nan 8.150 nan 0.000 0.446 276 A N -0.555 122.249 122.820 -0.028 0.000 1.872 276 A HA 0.085 4.405 4.320 0.000 0.000 0.214 276 A C 1.958 179.552 177.584 0.017 0.000 1.187 276 A CA 1.466 53.505 52.037 0.004 0.000 0.614 276 A CB -0.536 18.460 19.000 -0.006 0.000 0.826 276 A HN 0.360 nan 8.150 nan 0.000 0.442 277 L N -0.081 121.118 121.223 -0.040 0.000 1.990 277 L HA -0.212 4.128 4.340 0.000 0.000 0.213 277 L C 2.322 179.261 176.870 0.114 0.000 1.072 277 L CA 1.978 56.811 54.840 -0.012 0.000 0.755 277 L CB -1.582 40.414 42.059 -0.105 0.000 0.889 277 L HN 0.491 nan 8.230 nan 0.000 0.432 278 H N -1.260 117.835 119.070 0.042 0.000 2.518 278 H HA -0.002 4.554 4.556 0.000 0.000 0.289 278 H C 2.282 177.637 175.328 0.046 0.000 1.051 278 H CA 1.039 57.110 56.048 0.039 0.000 1.280 278 H CB -0.237 29.540 29.762 0.025 0.000 1.380 278 H HN 0.451 nan 8.280 nan 0.000 0.566 279 S N -0.596 115.209 115.700 0.175 0.000 2.548 279 S HA -0.043 4.427 4.470 0.000 0.000 0.215 279 S C 0.743 175.421 174.600 0.131 0.000 0.976 279 S CA -0.317 57.957 58.200 0.123 0.000 0.908 279 S CB 0.100 63.358 63.200 0.096 0.000 0.781 279 S HN 0.430 nan 8.310 nan 0.000 0.519 280 H N 1.318 120.422 119.070 0.057 0.000 2.529 280 H HA 0.379 4.935 4.556 0.000 0.000 0.348 280 H C -2.490 172.865 175.328 0.046 0.000 1.152 280 H CA -1.806 54.268 56.048 0.044 0.000 1.202 280 H CB 2.248 32.033 29.762 0.037 0.000 1.562 280 H HN -0.062 nan 8.280 nan 0.000 0.515 281 P HA -0.059 nan 4.420 nan 0.000 0.223 281 P C 0.967 178.275 177.300 0.013 0.000 1.144 281 P CA 1.017 64.001 63.100 -0.195 0.000 0.783 281 P CB 0.214 31.747 31.700 -0.278 0.000 0.771 282 L N -3.199 118.177 121.223 0.256 0.000 2.728 282 L HA 0.400 4.740 4.340 0.000 0.000 0.238 282 L C 1.429 178.399 176.870 0.166 0.000 1.143 282 L CA 0.250 55.233 54.840 0.238 0.000 0.937 282 L CB -0.028 42.204 42.059 0.288 0.000 1.225 282 L HN 0.120 nan 8.230 nan 0.000 0.507 283 G N 0.045 108.941 108.800 0.160 0.000 1.701 283 G HA2 -0.216 3.744 3.960 0.000 0.000 0.057 283 G HA3 -0.216 3.744 3.960 0.000 0.000 0.057 283 G C 0.531 175.553 174.900 0.204 0.000 1.314 283 G CA -0.248 44.973 45.100 0.201 0.000 1.162 283 G HN 0.003 nan 8.290 nan 0.000 0.358 284 K N 1.203 121.685 120.400 0.138 0.000 2.211 284 K HA 0.142 4.462 4.320 0.000 0.000 0.203 284 K C 1.172 177.802 176.600 0.050 0.000 1.050 284 K CA 1.610 57.944 56.287 0.078 0.000 0.945 284 K CB 0.037 32.536 32.500 -0.002 0.000 0.732 284 K HN 0.352 nan 8.250 nan 0.000 0.451 285 D N 0.412 120.871 120.400 0.099 0.000 2.342 285 D HA 0.100 4.740 4.640 0.000 0.000 0.221 285 D C -0.069 176.331 176.300 0.166 0.000 1.101 285 D CA 0.067 54.121 54.000 0.089 0.000 0.837 285 D CB 0.114 40.947 40.800 0.054 0.000 0.938 285 D HN 0.122 nan 8.370 nan 0.000 0.508 286 A N 0.979 123.951 122.820 0.254 0.000 2.555 286 A HA 0.425 4.745 4.320 0.000 0.000 0.233 286 A C 0.363 178.048 177.584 0.169 0.000 1.060 286 A CA 0.361 52.489 52.037 0.153 0.000 0.759 286 A CB 0.325 19.332 19.000 0.012 0.000 0.995 286 A HN 0.228 nan 8.150 nan 0.000 0.506 287 A N 1.596 124.451 122.820 0.060 0.000 2.574 287 A HA 0.595 4.915 4.320 0.000 0.000 0.297 287 A C -0.919 176.669 177.584 0.007 0.000 1.062 287 A CA -0.719 51.348 52.037 0.049 0.000 0.686 287 A CB 0.606 19.640 19.000 0.057 0.000 1.285 287 A HN 0.797 nan 8.150 nan 0.000 0.403 288 L N 1.843 123.066 121.223 0.001 0.000 2.453 288 L HA 0.325 4.665 4.340 0.000 0.000 0.272 288 L C 1.289 178.160 176.870 0.001 0.000 1.182 288 L CA 0.840 55.676 54.840 -0.006 0.000 0.858 288 L CB 0.357 42.413 42.059 -0.007 0.000 1.120 288 L HN 0.758 nan 8.230 nan 0.000 0.474 289 I N -1.498 119.070 120.570 -0.003 0.000 4.730 289 I HA 0.674 4.844 4.170 0.000 0.000 0.332 289 I C 0.673 176.786 176.117 -0.007 0.000 1.299 289 I CA 0.161 61.459 61.300 -0.004 0.000 1.294 289 I CB 0.656 38.652 38.000 -0.006 0.000 1.317 289 I HN 0.552 nan 8.210 nan 0.000 0.457 290 G N 1.597 110.394 108.800 -0.005 0.000 2.427 290 G HA2 0.550 4.510 3.960 0.000 0.000 0.306 290 G HA3 0.550 4.510 3.960 0.000 0.000 0.306 290 G C -2.061 172.836 174.900 -0.004 0.000 1.280 290 G CA -0.264 44.832 45.100 -0.006 0.000 0.837 290 G HN 0.417 nan 8.290 nan 0.000 0.482 291 E N -1.547 118.650 120.200 -0.006 0.000 2.433 291 E HA 0.619 4.969 4.350 0.000 0.000 0.278 291 E C -1.401 175.194 176.600 -0.008 0.000 0.976 291 E CA -1.021 55.375 56.400 -0.008 0.000 0.793 291 E CB 2.182 31.875 29.700 -0.011 0.000 1.311 291 E HN 0.381 nan 8.360 nan 0.000 0.460 292 V N 1.548 121.454 119.914 -0.014 0.000 2.530 292 V HA 0.358 4.478 4.120 0.000 0.000 0.282 292 V C 0.367 176.449 176.094 -0.019 0.000 1.048 292 V CA -0.322 61.967 62.300 -0.018 0.000 0.997 292 V CB 0.657 32.460 31.823 -0.033 0.000 0.987 292 V HN 0.570 nan 8.190 nan 0.000 0.477 293 V N 1.782 121.685 119.914 -0.018 0.000 3.126 293 V HA 0.569 4.689 4.120 0.000 0.000 0.314 293 V C 0.866 176.950 176.094 -0.016 0.000 1.138 293 V CA -0.532 61.758 62.300 -0.016 0.000 1.034 293 V CB 1.881 33.695 31.823 -0.014 0.000 1.075 293 V HN 0.725 nan 8.190 nan 0.000 0.442 294 E N 0.894 121.086 120.200 -0.013 0.000 2.028 294 E HA -0.123 4.227 4.350 0.000 0.000 0.191 294 E C 1.386 177.979 176.600 -0.011 0.000 0.988 294 E CA 0.750 57.142 56.400 -0.012 0.000 0.799 294 E CB 0.066 29.760 29.700 -0.010 0.000 0.755 294 E HN 0.674 nan 8.360 nan 0.000 0.447 295 R N 1.906 122.400 120.500 -0.010 0.000 2.446 295 R HA -0.014 4.326 4.340 0.000 0.000 0.314 295 R C -0.519 175.774 176.300 -0.012 0.000 1.003 295 R CA 0.064 56.159 56.100 -0.009 0.000 1.018 295 R CB 0.377 30.672 30.300 -0.008 0.000 0.945 295 R HN -0.042 nan 8.270 nan 0.000 0.419 296 K N 2.838 123.232 120.400 -0.009 0.000 2.440 296 K HA 0.211 4.531 4.320 0.000 0.000 0.270 296 K C 0.174 176.765 176.600 -0.015 0.000 0.980 296 K CA 1.067 57.348 56.287 -0.010 0.000 0.953 296 K CB 0.631 33.129 32.500 -0.004 0.000 0.925 296 K HN 0.948 nan 8.250 nan 0.000 0.497 297 G N -0.452 108.333 108.800 -0.024 0.000 2.515 297 G HA2 -0.105 3.855 3.960 0.000 0.000 0.686 297 G HA3 -0.105 3.855 3.960 0.000 0.000 0.686 297 G C -1.333 173.514 174.900 -0.089 0.000 1.274 297 G CA -1.080 43.998 45.100 -0.038 0.000 0.874 297 G HN 0.380 nan 8.290 nan 0.000 0.631 298 V N 1.155 120.977 119.914 -0.154 0.000 2.370 298 V HA 0.774 4.894 4.120 0.000 0.000 0.283 298 V C 0.676 176.701 176.094 -0.114 0.000 1.023 298 V CA -0.412 61.747 62.300 -0.234 0.000 0.857 298 V CB 1.420 32.858 31.823 -0.642 0.000 0.985 298 V HN 0.831 nan 8.190 nan 0.000 0.443 299 R N 3.135 123.586 120.500 -0.080 0.000 2.807 299 R HA 0.749 5.089 4.340 0.000 0.000 0.276 299 R C -1.574 174.704 176.300 -0.038 0.000 0.979 299 R CA -0.900 55.175 56.100 -0.041 0.000 0.928 299 R CB 2.252 32.535 30.300 -0.028 0.000 1.191 299 R HN 0.566 nan 8.270 nan 0.000 0.471 300 L N 1.729 122.937 121.223 -0.026 0.000 2.333 300 L HA 0.620 4.961 4.340 0.000 0.000 0.280 300 L C -0.999 175.856 176.870 -0.025 0.000 1.004 300 L CA -0.235 54.589 54.840 -0.027 0.000 0.820 300 L CB 1.818 43.862 42.059 -0.025 0.000 1.247 300 L HN 0.776 nan 8.230 nan 0.000 0.416 301 A N 3.959 126.763 122.820 -0.027 0.000 2.302 301 A HA 0.696 5.016 4.320 0.000 0.000 0.295 301 A C 0.412 177.971 177.584 -0.042 0.000 1.235 301 A CA 0.285 52.306 52.037 -0.027 0.000 0.876 301 A CB -0.053 18.936 19.000 -0.019 0.000 1.133 301 A HN 0.911 nan 8.150 nan 0.000 0.533 302 G N 1.033 109.799 108.800 -0.057 0.000 2.849 302 G HA2 0.492 4.452 3.960 0.000 0.000 0.174 302 G HA3 0.492 4.452 3.960 0.000 0.000 0.174 302 G C -0.243 174.563 174.900 -0.156 0.000 1.370 302 G CA -0.756 44.286 45.100 -0.097 0.000 1.040 302 G HN 0.531 nan 8.290 nan 0.000 0.582 303 L N 0.061 121.112 121.223 -0.288 0.000 2.559 303 L HA 0.136 4.476 4.340 0.000 0.000 0.282 303 L C 0.201 176.753 176.870 -0.531 0.000 1.232 303 L CA 0.554 55.037 54.840 -0.595 0.000 0.885 303 L CB -0.926 40.517 42.059 -1.027 0.000 1.131 303 L HN 0.617 nan 8.230 nan 0.000 0.498 304 Y N 1.061 121.360 120.300 -0.001 0.000 4.668 304 Y HA -0.188 4.362 4.550 0.000 0.000 0.234 304 Y C 1.522 177.421 175.900 -0.002 0.000 1.056 304 Y CA 0.910 59.009 58.100 -0.001 0.000 2.025 304 Y CB -2.356 36.103 38.460 -0.001 0.000 1.613 304 Y HN 0.868 nan 8.280 nan 0.000 0.653 305 G N -1.394 107.444 108.800 0.063 0.000 2.153 305 G HA2 -0.216 3.744 3.960 0.000 0.000 0.252 305 G HA3 -0.216 3.744 3.960 0.000 0.000 0.252 305 G C 0.016 174.938 174.900 0.037 0.000 0.994 305 G CA -0.048 45.076 45.100 0.040 0.000 0.698 305 G HN 0.729 nan 8.290 nan 0.000 0.521 306 V N 0.155 120.092 119.914 0.037 0.000 2.521 306 V HA 0.335 4.455 4.120 0.000 0.000 0.286 306 V C 0.733 176.831 176.094 0.006 0.000 1.034 306 V CA 0.342 62.662 62.300 0.033 0.000 1.045 306 V CB 1.236 33.085 31.823 0.043 0.000 0.974 306 V HN 0.345 nan 8.190 nan 0.000 0.480 307 K N 5.479 125.884 120.400 0.008 0.000 2.240 307 K HA 0.602 4.922 4.320 0.000 0.000 0.271 307 K C -0.338 176.261 176.600 -0.001 0.000 1.018 307 K CA -0.276 56.010 56.287 -0.002 0.000 0.874 307 K CB 1.186 33.685 32.500 -0.002 0.000 1.098 307 K HN 0.598 nan 8.250 nan 0.000 0.458 308 R N 1.503 122.000 120.500 -0.005 0.000 2.686 308 R HA 0.354 4.694 4.340 0.000 0.000 0.286 308 R C -0.643 175.657 176.300 -0.000 0.000 0.969 308 R CA -0.947 55.152 56.100 -0.001 0.000 0.898 308 R CB 1.826 32.125 30.300 -0.001 0.000 1.183 308 R HN 0.494 nan 8.270 nan 0.000 0.456 309 T N 2.977 117.535 114.554 0.007 0.000 2.905 309 T HA -0.034 4.316 4.350 0.000 0.000 0.299 309 T C 0.214 174.931 174.700 0.028 0.000 1.024 309 T CA 0.337 62.447 62.100 0.017 0.000 1.151 309 T CB 0.243 69.127 68.868 0.026 0.000 0.987 309 T HN 0.210 nan 8.240 nan 0.000 0.535 310 L N 4.526 125.773 121.223 0.041 0.000 2.255 310 L HA 0.259 4.599 4.340 0.000 0.000 0.289 310 L C -0.183 176.785 176.870 0.163 0.000 1.046 310 L CA -0.697 54.186 54.840 0.072 0.000 0.816 310 L CB 0.684 42.776 42.059 0.055 0.000 1.197 310 L HN 0.614 nan 8.230 nan 0.000 0.427 311 D N 4.966 125.413 120.400 0.079 0.000 2.264 311 D HA 0.274 4.914 4.640 0.000 0.000 0.249 311 D C 0.178 176.409 176.300 -0.115 0.000 1.070 311 D CA -0.211 53.796 54.000 0.012 0.000 0.912 311 D CB 1.905 42.705 40.800 -0.002 0.000 1.193 311 D HN 0.381 nan 8.370 nan 0.000 0.427 312 L N 3.142 124.172 121.223 -0.322 0.000 2.453 312 L HA 0.134 4.474 4.340 0.000 0.000 0.272 312 L C -1.653 175.026 176.870 -0.319 0.000 1.182 312 L CA -1.368 53.251 54.840 -0.367 0.000 0.858 312 L CB -0.074 41.723 42.059 -0.438 0.000 1.120 312 L HN 0.146 nan 8.230 nan 0.000 0.474 313 P HA -0.024 nan 4.420 nan 0.000 0.261 313 P C 0.063 177.013 177.300 -0.583 0.000 1.203 313 P CA -0.096 62.539 63.100 -0.776 0.000 0.767 313 P CB 0.351 31.694 31.700 -0.595 0.000 0.785 314 H N 3.208 122.244 119.070 -0.057 0.000 2.079 314 H HA -0.252 4.304 4.556 0.000 0.000 0.202 314 H C 0.910 176.214 175.328 -0.039 0.000 1.107 314 H CA 1.525 57.547 56.048 -0.044 0.000 1.569 314 H CB -1.761 27.980 29.762 -0.035 0.000 1.914 314 H HN 0.593 nan 8.280 nan 0.000 0.843 315 A N 0.935 123.924 122.820 0.281 0.000 2.366 315 A HA 0.255 4.575 4.320 0.000 0.000 0.249 315 A C 0.187 177.798 177.584 0.044 0.000 1.084 315 A CA -0.293 51.850 52.037 0.176 0.000 0.794 315 A CB 0.212 19.357 19.000 0.242 0.000 1.034 315 A HN 0.556 nan 8.150 nan 0.000 0.491 316 E N 1.368 121.585 120.200 0.029 0.000 2.313 316 E HA 0.428 4.778 4.350 0.000 0.000 0.276 316 E C -1.861 174.747 176.600 0.013 0.000 1.031 316 E CA -1.381 55.020 56.400 0.002 0.000 0.857 316 E CB 0.375 30.073 29.700 -0.003 0.000 1.040 316 E HN 0.506 nan 8.360 nan 0.000 0.408 317 P HA 0.021 nan 4.420 nan 0.000 0.270 317 P C -0.416 176.895 177.300 0.018 0.000 1.223 317 P CA -0.547 62.569 63.100 0.026 0.000 0.785 317 P CB 0.509 32.223 31.700 0.023 0.000 0.923 318 L N 3.135 124.374 121.223 0.025 0.000 2.578 318 L HA 0.065 4.405 4.340 0.000 0.000 0.279 318 L C -2.014 174.851 176.870 -0.008 0.000 1.227 318 L CA -0.717 54.127 54.840 0.006 0.000 0.900 318 L CB -0.814 41.242 42.059 -0.004 0.000 1.144 318 L HN 0.328 nan 8.230 nan 0.000 0.496 319 P HA 0.110 nan 4.420 nan 0.000 0.270 319 P C -0.722 176.565 177.300 -0.022 0.000 1.223 319 P CA -0.150 62.939 63.100 -0.020 0.000 0.785 319 P CB 0.327 32.019 31.700 -0.014 0.000 0.923 320 R N 0.398 120.879 120.500 -0.031 0.000 3.422 320 R HA -0.187 4.153 4.340 0.000 0.000 0.267 320 R C 0.674 176.963 176.300 -0.019 0.000 1.074 320 R CA 0.090 56.178 56.100 -0.020 0.000 0.718 320 R CB -2.572 27.734 30.300 0.010 0.000 1.157 320 R HN 0.467 nan 8.270 nan 0.000 0.440 321 I N -0.905 119.649 120.570 -0.027 0.000 2.761 321 I HA -0.110 4.060 4.170 0.000 0.000 0.261 321 I C 0.986 177.133 176.117 0.050 0.000 1.198 321 I CA 0.930 62.209 61.300 -0.036 0.000 1.482 321 I CB 0.223 38.203 38.000 -0.033 0.000 1.100 321 I HN 0.328 nan 8.210 nan 0.000 0.445 322 C N 0.000 119.321 119.300 0.035 0.000 2.653 322 C HA 0.000 4.460 4.460 0.000 0.000 0.325 322 C CA 0.000 59.056 59.018 0.063 0.000 1.963 322 C CB 0.000 27.742 27.740 0.003 0.000 2.134 322 C HN 0.000 nan 8.230 nan 0.000 0.568