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 2zdh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLLIAGGV SPEHEVSLLS AEGVLRHIPF PTDLAVIAQD GRWLLGEKAL DATA SEQUENCE TALEAKAAPE GEHPFPPPLS WERYDVVFPL LHGRFGEDGT VQGFLELLGK DATA SEQUENCE PYVGAGVAAS ALCMDKDLSK RVLAQAGVPV VPWVAVRKGE PPVVPFDPPF DATA SEQUENCE FVKPANTGSS VGISRVERFQ DLEAALALAF RYDEKAVVEK ALSPVRELEV DATA SEQUENCE GVLGNVFGEA SPVGEVRYEA PFYDYETKYT PGRAELLIPA PLDPGTQETV DATA SEQUENCE QELALKAYKV LGVRGMARVD FFLAEGELYL NELNTIPGFT PTSMYPRLFE DATA SEQUENCE AGGVAYPELL RRLVELALT 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.564 32.600 -0.060 0.000 1.302 2 R N 3.460 123.961 120.500 0.001 0.000 2.522 2 R HA 0.861 5.381 4.340 0.299 0.000 0.283 2 R C -2.055 174.360 176.300 0.190 0.000 1.074 2 R CA -0.638 55.516 56.100 0.090 0.000 0.925 2 R CB 1.881 32.196 30.300 0.024 0.000 1.205 2 R HN 0.611 nan 8.270 nan 0.000 0.436 3 V N 4.934 124.986 119.914 0.230 0.000 2.547 3 V HA 0.461 4.760 4.120 0.299 0.000 0.299 3 V C -0.573 175.640 176.094 0.199 0.000 1.040 3 V CA -0.941 61.490 62.300 0.218 0.000 0.913 3 V CB 1.632 33.557 31.823 0.170 0.000 0.992 3 V HN 0.627 nan 8.190 nan 0.000 0.449 4 L N 5.216 126.437 121.223 -0.003 0.000 2.287 4 L HA 0.639 5.159 4.340 0.299 0.000 0.287 4 L C -0.841 175.988 176.870 -0.070 0.000 1.022 4 L CA -0.192 54.443 54.840 -0.342 0.000 0.814 4 L CB 1.250 42.794 42.059 -0.858 0.000 1.217 4 L HN 0.623 nan 8.230 nan 0.000 0.420 5 L N 6.673 127.853 121.223 -0.071 0.000 2.282 5 L HA 0.599 5.119 4.340 0.299 0.000 0.288 5 L C -0.824 175.994 176.870 -0.088 0.000 1.033 5 L CA 0.044 54.838 54.840 -0.078 0.000 0.807 5 L CB 1.009 42.977 42.059 -0.152 0.000 1.209 5 L HN 0.547 nan 8.230 nan 0.000 0.423 6 I N 5.269 125.798 120.570 -0.069 0.000 2.378 6 I HA 0.772 5.121 4.170 0.299 0.000 0.291 6 I C -0.073 175.932 176.117 -0.188 0.000 0.992 6 I CA -0.407 60.828 61.300 -0.109 0.000 1.154 6 I CB 1.569 39.548 38.000 -0.035 0.000 1.315 6 I HN 0.776 nan 8.210 nan 0.000 0.448 7 A N 3.960 126.639 122.820 -0.235 0.000 2.564 7 A HA 0.984 5.484 4.320 0.299 0.000 0.288 7 A C 0.134 177.545 177.584 -0.289 0.000 1.164 7 A CA 0.001 51.882 52.037 -0.260 0.000 0.712 7 A CB 1.386 20.241 19.000 -0.241 0.000 1.303 7 A HN 1.069 nan 8.150 nan 0.000 0.418 8 G N -0.723 107.875 108.800 -0.338 0.000 3.035 8 G HA2 0.555 4.694 3.960 0.299 0.000 0.242 8 G HA3 0.555 4.694 3.960 0.299 0.000 0.242 8 G C 1.392 176.185 174.900 -0.179 0.000 1.524 8 G CA 1.036 45.857 45.100 -0.465 0.000 1.038 8 G HN 3.171 nan 8.290 nan 0.000 0.561 9 G N -2.582 106.217 108.800 -0.001 0.000 2.612 9 G HA2 0.331 4.471 3.960 0.299 0.000 0.686 9 G HA3 0.331 4.471 3.960 0.299 0.000 0.686 9 G C 0.849 175.814 174.900 0.109 0.000 1.274 9 G CA 1.274 46.383 45.100 0.015 0.000 0.849 9 G HN 2.293 nan 8.290 nan 0.000 0.595 10 V N -1.642 118.278 119.914 0.011 0.000 3.608 10 V HA 0.490 4.790 4.120 0.299 0.000 0.269 10 V C 1.663 177.791 176.094 0.056 0.000 1.245 10 V CA 1.509 63.789 62.300 -0.033 0.000 1.138 10 V CB -0.315 31.394 31.823 -0.190 0.000 0.841 10 V HN 2.145 nan 8.190 nan 0.000 0.451 11 S N 0.960 116.741 115.700 0.136 0.000 2.608 11 S HA 0.349 4.998 4.470 0.299 0.000 0.261 11 S C -1.224 173.462 174.600 0.144 0.000 1.314 11 S CA -0.343 57.959 58.200 0.170 0.000 0.992 11 S CB 0.588 63.893 63.200 0.176 0.000 0.935 11 S HN 0.254 nan 8.310 nan 0.000 0.564 12 P HA 0.001 nan 4.420 nan 0.000 0.225 12 P C 0.387 177.748 177.300 0.101 0.000 1.148 12 P CA 0.983 64.141 63.100 0.096 0.000 0.779 12 P CB -0.050 31.672 31.700 0.037 0.000 0.780 13 E N -1.960 118.316 120.200 0.127 0.000 2.403 13 E HA -0.079 4.451 4.350 0.299 0.000 0.188 13 E C 1.514 178.184 176.600 0.117 0.000 1.056 13 E CA -0.186 56.292 56.400 0.130 0.000 0.892 13 E CB -0.440 29.347 29.700 0.145 0.000 1.049 13 E HN 0.441 nan 8.360 nan 0.000 0.465 14 H N 2.066 121.153 119.070 0.029 0.000 2.289 14 H HA -0.201 4.536 4.556 0.300 0.000 0.294 14 H C 1.373 176.692 175.328 -0.014 0.000 1.095 14 H CA 1.952 57.997 56.048 -0.005 0.000 1.256 14 H CB 0.427 30.178 29.762 -0.019 0.000 1.359 14 H HN 0.286 nan 8.280 nan 0.000 0.487 15 E N -0.275 119.971 120.200 0.076 0.000 2.106 15 E HA -0.098 4.431 4.350 0.299 0.000 0.192 15 E C 2.542 179.079 176.600 -0.105 0.000 0.984 15 E CA 1.048 57.443 56.400 -0.009 0.000 0.806 15 E CB 0.178 29.920 29.700 0.070 0.000 0.750 15 E HN 0.273 nan 8.360 nan 0.000 0.458 16 V N 0.746 120.582 119.914 -0.130 0.000 2.427 16 V HA -0.245 4.055 4.120 0.299 0.000 0.248 16 V C 2.383 178.480 176.094 0.005 0.000 1.051 16 V CA 1.789 63.955 62.300 -0.224 0.000 1.048 16 V CB -0.386 31.193 31.823 -0.407 0.000 0.666 16 V HN 0.252 nan 8.190 nan 0.000 0.456 17 S N -0.186 115.547 115.700 0.055 0.000 2.356 17 S HA -0.144 4.506 4.470 0.299 0.000 0.223 17 S C 1.954 176.477 174.600 -0.128 0.000 1.032 17 S CA 1.610 59.788 58.200 -0.038 0.000 1.005 17 S CB -0.317 62.761 63.200 -0.204 0.000 0.867 17 S HN 0.524 nan 8.310 nan 0.000 0.449 18 L N 0.904 122.008 121.223 -0.198 0.000 2.083 18 L HA -0.088 4.431 4.340 0.299 0.000 0.209 18 L C 2.452 179.270 176.870 -0.087 0.000 1.083 18 L CA 0.986 55.723 54.840 -0.171 0.000 0.752 18 L CB -0.523 41.419 42.059 -0.196 0.000 0.899 18 L HN 0.356 nan 8.230 nan 0.000 0.433 19 L N -1.073 120.114 121.223 -0.061 0.000 2.046 19 L HA -0.193 4.327 4.340 0.299 0.000 0.208 19 L C 2.726 179.611 176.870 0.024 0.000 1.077 19 L CA 1.074 55.901 54.840 -0.022 0.000 0.747 19 L CB -0.385 41.654 42.059 -0.033 0.000 0.896 19 L HN 0.190 nan 8.230 nan 0.000 0.432 20 S N -0.151 115.591 115.700 0.071 0.000 2.368 20 S HA -0.179 4.470 4.470 0.299 0.000 0.225 20 S C 2.168 176.798 174.600 0.050 0.000 1.030 20 S CA 1.198 59.489 58.200 0.152 0.000 0.999 20 S CB -0.282 63.094 63.200 0.294 0.000 0.844 20 S HN 0.508 nan 8.310 nan 0.000 0.459 21 A N 1.306 124.095 122.820 -0.052 0.000 1.933 21 A HA -0.171 4.329 4.320 0.299 0.000 0.218 21 A C 2.024 179.574 177.584 -0.057 0.000 1.175 21 A CA 1.691 53.660 52.037 -0.114 0.000 0.628 21 A CB -0.589 18.325 19.000 -0.142 0.000 0.814 21 A HN 0.589 nan 8.150 nan 0.000 0.444 22 E N -0.603 119.582 120.200 -0.026 0.000 2.058 22 E HA -0.153 4.376 4.350 0.299 0.000 0.194 22 E C 2.105 178.711 176.600 0.011 0.000 0.997 22 E CA 1.134 57.529 56.400 -0.008 0.000 0.801 22 E CB -0.398 29.297 29.700 -0.009 0.000 0.746 22 E HN 0.533 nan 8.360 nan 0.000 0.450 23 G N 0.350 109.172 108.800 0.038 0.000 2.421 23 G HA2 -0.220 3.920 3.960 0.299 0.000 0.216 23 G HA3 -0.220 3.920 3.960 0.299 0.000 0.216 23 G C 1.660 176.692 174.900 0.220 0.000 1.171 23 G CA 0.906 46.048 45.100 0.070 0.000 0.775 23 G HN 0.227 nan 8.290 nan 0.000 0.543 24 V N 0.910 120.924 119.914 0.166 0.000 2.343 24 V HA -0.091 4.208 4.120 0.299 0.000 0.247 24 V C 2.881 178.981 176.094 0.009 0.000 1.051 24 V CA 1.291 63.604 62.300 0.022 0.000 1.036 24 V CB -0.420 31.243 31.823 -0.266 0.000 0.654 24 V HN 0.323 nan 8.190 nan 0.000 0.451 25 L N -0.657 120.563 121.223 -0.005 0.000 2.191 25 L HA -0.161 4.359 4.340 0.299 0.000 0.212 25 L C 2.756 179.678 176.870 0.087 0.000 1.103 25 L CA 1.434 56.287 54.840 0.021 0.000 0.769 25 L CB -0.445 41.615 42.059 0.002 0.000 0.908 25 L HN 0.263 nan 8.230 nan 0.000 0.438 26 R N -1.252 119.320 120.500 0.121 0.000 2.153 26 R HA -0.037 4.483 4.340 0.299 0.000 0.218 26 R C 1.260 177.846 176.300 0.477 0.000 1.072 26 R CA 0.936 57.174 56.100 0.230 0.000 0.990 26 R CB 0.014 30.418 30.300 0.172 0.000 0.889 26 R HN 0.575 nan 8.270 nan 0.000 0.452 27 H N -1.277 117.908 119.070 0.191 0.000 3.058 27 H HA 0.212 4.946 4.556 0.296 0.000 0.266 27 H C 0.233 175.580 175.328 0.033 0.000 1.135 27 H CA -0.609 55.538 56.048 0.165 0.000 1.174 27 H CB 0.987 30.992 29.762 0.406 0.000 1.581 27 H HN 0.025 nan 8.280 nan 0.000 0.553 28 I N 5.593 126.236 120.570 0.122 0.000 2.662 28 I HA -0.000 4.349 4.170 0.299 0.000 0.285 28 I C -1.592 174.524 176.117 -0.003 0.000 1.161 28 I CA -1.604 59.728 61.300 0.052 0.000 1.415 28 I CB 0.901 38.959 38.000 0.095 0.000 1.385 28 I HN -0.014 nan 8.210 nan 0.000 0.552 29 P HA 0.142 nan 4.420 nan 0.000 0.254 29 P C -1.077 175.867 177.300 -0.593 0.000 1.631 29 P CA 0.332 63.210 63.100 -0.370 0.000 0.861 29 P CB -0.501 30.916 31.700 -0.473 0.000 1.663 30 F N -0.381 119.601 119.950 0.053 0.000 2.631 30 F HA 0.422 5.125 4.527 0.294 0.000 0.308 30 F C -2.394 173.443 175.800 0.062 0.000 1.097 30 F CA -2.901 55.132 58.000 0.055 0.000 0.952 30 F CB 0.944 39.982 39.000 0.064 0.000 1.307 30 F HN -0.295 nan 8.300 nan 0.000 0.450 31 P HA 0.208 nan 4.420 nan 0.000 0.263 31 P C -0.876 176.541 177.300 0.195 0.000 1.195 31 P CA 0.348 63.553 63.100 0.176 0.000 0.762 31 P CB 0.492 32.273 31.700 0.134 0.000 0.799 32 T N 2.631 117.284 114.554 0.165 0.000 2.912 32 T HA 0.373 4.902 4.350 0.299 0.000 0.299 32 T C -0.867 173.914 174.700 0.135 0.000 1.052 32 T CA -0.631 61.568 62.100 0.164 0.000 0.996 32 T CB 1.390 70.339 68.868 0.135 0.000 1.070 32 T HN 0.173 nan 8.240 nan 0.000 0.465 33 D N 1.515 122.008 120.400 0.155 0.000 2.269 33 D HA 0.592 5.412 4.640 0.299 0.000 0.244 33 D C -0.812 175.496 176.300 0.014 0.000 0.992 33 D CA -0.549 53.520 54.000 0.114 0.000 0.894 33 D CB 2.110 43.046 40.800 0.227 0.000 1.248 33 D HN 0.290 nan 8.370 nan 0.000 0.468 34 L N 0.863 122.089 121.223 0.004 0.000 2.341 34 L HA 0.727 5.247 4.340 0.299 0.000 0.278 34 L C -1.242 175.616 176.870 -0.019 0.000 1.005 34 L CA -0.528 54.294 54.840 -0.031 0.000 0.818 34 L CB 1.514 43.555 42.059 -0.030 0.000 1.259 34 L HN 0.418 nan 8.230 nan 0.000 0.418 35 A N 4.858 127.661 122.820 -0.029 0.000 2.343 35 A HA 0.801 5.300 4.320 0.299 0.000 0.316 35 A C -1.369 176.175 177.584 -0.066 0.000 1.104 35 A CA -0.553 51.504 52.037 0.034 0.000 0.768 35 A CB 1.549 20.648 19.000 0.166 0.000 1.213 35 A HN 0.528 nan 8.150 nan 0.000 0.456 36 V N 3.604 123.485 119.914 -0.054 0.000 2.513 36 V HA 0.405 4.705 4.120 0.299 0.000 0.299 36 V C -0.284 175.663 176.094 -0.246 0.000 1.035 36 V CA -0.320 61.892 62.300 -0.147 0.000 0.889 36 V CB 1.654 33.441 31.823 -0.059 0.000 0.988 36 V HN 0.760 nan 8.190 nan 0.000 0.440 37 I N 4.148 124.483 120.570 -0.391 0.000 2.312 37 I HA 0.553 4.903 4.170 0.299 0.000 0.290 37 I C 0.746 176.798 176.117 -0.108 0.000 1.008 37 I CA -0.280 60.740 61.300 -0.467 0.000 1.226 37 I CB 1.518 39.123 38.000 -0.657 0.000 1.371 37 I HN 0.724 nan 8.210 nan 0.000 0.468 38 A N 5.339 128.136 122.820 -0.038 0.000 2.346 38 A HA 0.186 4.685 4.320 0.299 0.000 0.252 38 A C 1.009 178.538 177.584 -0.091 0.000 1.089 38 A CA -0.145 51.896 52.037 0.007 0.000 0.797 38 A CB 0.355 19.354 19.000 -0.003 0.000 1.047 38 A HN 0.829 nan 8.150 nan 0.000 0.494 39 Q N -0.240 119.396 119.800 -0.273 0.000 2.364 39 Q HA -0.168 4.352 4.340 0.299 0.000 0.209 39 Q C 0.341 176.245 176.000 -0.160 0.000 0.977 39 Q CA 1.463 57.088 55.803 -0.297 0.000 0.885 39 Q CB -0.102 28.390 28.738 -0.411 0.000 0.941 39 Q HN 0.892 nan 8.270 nan 0.000 0.464 40 D N -1.668 118.664 120.400 -0.113 0.000 2.328 40 D HA 0.078 4.897 4.640 0.299 0.000 0.221 40 D C 1.100 177.364 176.300 -0.059 0.000 1.072 40 D CA 0.648 54.601 54.000 -0.079 0.000 0.850 40 D CB 0.162 40.931 40.800 -0.053 0.000 0.922 40 D HN 0.218 nan 8.370 nan 0.000 0.516 41 G N 0.362 109.123 108.800 -0.065 0.000 2.205 41 G HA2 -0.339 3.801 3.960 0.299 0.000 0.261 41 G HA3 -0.339 3.800 3.960 0.299 0.000 0.261 41 G C 0.340 175.317 174.900 0.129 0.000 0.980 41 G CA 0.000 45.082 45.100 -0.031 0.000 0.632 41 G HN 0.479 nan 8.290 nan 0.000 0.533 42 R N -0.656 119.925 120.500 0.135 0.000 2.410 42 R HA 0.483 5.003 4.340 0.299 0.000 0.288 42 R C -0.197 176.303 176.300 0.334 0.000 1.051 42 R CA -0.599 55.661 56.100 0.266 0.000 1.021 42 R CB 0.579 30.963 30.300 0.141 0.000 1.032 42 R HN 0.213 nan 8.270 nan 0.000 0.481 43 W N 2.612 123.994 121.300 0.136 0.000 2.303 43 W HA 0.363 5.202 4.660 0.299 0.000 0.334 43 W C -0.249 176.388 176.519 0.197 0.000 1.197 43 W CA -0.359 57.078 57.345 0.153 0.000 1.262 43 W CB 0.380 29.928 29.460 0.147 0.000 1.153 43 W HN 0.238 nan 8.180 nan 0.000 0.596 44 L N 3.695 125.127 121.223 0.348 0.000 2.349 44 L HA 0.512 5.031 4.340 0.299 0.000 0.278 44 L C -0.375 176.629 176.870 0.223 0.000 0.996 44 L CA -0.665 54.324 54.840 0.248 0.000 0.825 44 L CB 0.709 42.843 42.059 0.126 0.000 1.243 44 L HN 0.198 nan 8.230 nan 0.000 0.412 45 L N 1.682 123.039 121.223 0.223 0.000 2.286 45 L HA 0.799 5.319 4.340 0.299 0.000 0.265 45 L C 1.118 178.043 176.870 0.092 0.000 1.012 45 L CA -0.535 54.380 54.840 0.124 0.000 0.818 45 L CB 1.548 43.629 42.059 0.036 0.000 1.337 45 L HN 0.773 nan 8.230 nan 0.000 0.438 46 G N 0.433 109.268 108.800 0.058 0.000 2.614 46 G HA2 -0.390 3.750 3.960 0.299 0.000 0.303 46 G HA3 -0.390 3.750 3.960 0.299 0.000 0.303 46 G C 0.740 175.669 174.900 0.048 0.000 1.270 46 G CA 0.926 46.056 45.100 0.050 0.000 0.988 46 G HN 0.877 nan 8.290 nan 0.000 0.551 47 E N 0.264 120.490 120.200 0.043 0.000 2.118 47 E HA -0.141 4.388 4.350 0.299 0.000 0.195 47 E C 2.466 179.090 176.600 0.039 0.000 0.992 47 E CA 1.643 58.065 56.400 0.037 0.000 0.804 47 E CB -0.189 29.530 29.700 0.032 0.000 0.741 47 E HN 0.552 nan 8.360 nan 0.000 0.458 48 K N -0.203 120.226 120.400 0.050 0.000 2.209 48 K HA -0.098 4.402 4.320 0.299 0.000 0.204 48 K C 2.004 178.633 176.600 0.049 0.000 1.048 48 K CA 0.873 57.191 56.287 0.050 0.000 0.940 48 K CB -0.023 32.516 32.500 0.064 0.000 0.729 48 K HN 0.132 nan 8.250 nan 0.000 0.451 49 A N 1.220 124.071 122.820 0.052 0.000 1.898 49 A HA -0.091 4.409 4.320 0.299 0.000 0.216 49 A C 2.056 179.651 177.584 0.017 0.000 1.181 49 A CA 1.062 53.121 52.037 0.036 0.000 0.620 49 A CB -0.495 18.527 19.000 0.036 0.000 0.819 49 A HN 0.137 nan 8.150 nan 0.000 0.442 50 L N -0.758 120.477 121.223 0.021 0.000 2.093 50 L HA -0.144 4.375 4.340 0.299 0.000 0.208 50 L C 2.732 179.611 176.870 0.014 0.000 1.085 50 L CA 1.688 56.537 54.840 0.014 0.000 0.755 50 L CB -0.910 41.161 42.059 0.020 0.000 0.904 50 L HN 0.321 nan 8.230 nan 0.000 0.435 51 T N -0.056 114.510 114.554 0.020 0.000 2.788 51 T HA -0.159 4.371 4.350 0.299 0.000 0.268 51 T C 2.001 176.712 174.700 0.019 0.000 1.044 51 T CA 1.311 63.422 62.100 0.019 0.000 1.139 51 T CB -0.156 68.725 68.868 0.022 0.000 0.867 51 T HN 0.451 nan 8.240 nan 0.000 0.454 52 A N 1.250 124.083 122.820 0.021 0.000 1.898 52 A HA 0.016 4.515 4.320 0.299 0.000 0.216 52 A C 2.217 179.808 177.584 0.012 0.000 1.181 52 A CA 1.175 53.227 52.037 0.025 0.000 0.620 52 A CB -0.805 18.215 19.000 0.032 0.000 0.819 52 A HN 0.409 nan 8.150 nan 0.000 0.442 53 L N 0.065 121.285 121.223 -0.005 0.000 2.042 53 L HA -0.173 4.347 4.340 0.299 0.000 0.210 53 L C 2.089 178.955 176.870 -0.007 0.000 1.076 53 L CA 2.423 57.251 54.840 -0.020 0.000 0.749 53 L CB -0.578 41.467 42.059 -0.024 0.000 0.893 53 L HN 0.374 nan 8.230 nan 0.000 0.432 54 E N 0.017 120.219 120.200 0.003 0.000 2.150 54 E HA -0.091 4.439 4.350 0.299 0.000 0.193 54 E C 2.187 178.794 176.600 0.011 0.000 0.985 54 E CA 1.175 57.580 56.400 0.007 0.000 0.814 54 E CB -0.665 29.042 29.700 0.011 0.000 0.752 54 E HN 0.622 nan 8.360 nan 0.000 0.466 55 A N 0.899 123.728 122.820 0.015 0.000 2.119 55 A HA -0.062 4.437 4.320 0.299 0.000 0.216 55 A C 0.951 178.549 177.584 0.024 0.000 1.152 55 A CA 0.825 52.874 52.037 0.020 0.000 0.708 55 A CB -0.021 18.994 19.000 0.025 0.000 0.805 55 A HN 0.045 nan 8.150 nan 0.000 0.460 56 K N -3.324 117.087 120.400 0.018 0.000 3.547 56 K HA -0.198 4.302 4.320 0.299 0.000 0.309 56 K C 0.032 176.661 176.600 0.048 0.000 1.324 56 K CA 1.086 57.382 56.287 0.014 0.000 0.988 56 K CB -2.329 30.180 32.500 0.015 0.000 1.261 56 K HN 1.491 nan 8.250 nan 0.000 0.444 57 A N -0.533 122.342 122.820 0.092 0.000 2.547 57 A HA 0.695 5.194 4.320 0.299 0.000 0.298 57 A C -1.312 176.379 177.584 0.179 0.000 1.062 57 A CA 0.031 52.195 52.037 0.212 0.000 0.748 57 A CB 1.596 20.673 19.000 0.127 0.000 1.288 57 A HN 0.472 nan 8.150 nan 0.000 0.396 58 A N 4.090 127.085 122.820 0.292 0.000 2.536 58 A HA 0.735 5.234 4.320 0.299 0.000 0.329 58 A C -2.189 175.351 177.584 -0.073 0.000 1.321 58 A CA -1.536 50.559 52.037 0.097 0.000 0.804 58 A CB 0.413 19.499 19.000 0.144 0.000 1.126 58 A HN 0.398 nan 8.150 nan 0.000 0.480 59 P HA -0.097 nan 4.420 nan 0.000 0.216 59 P C 0.060 177.305 177.300 -0.091 0.000 1.153 59 P CA 1.346 64.372 63.100 -0.124 0.000 0.848 59 P CB 0.301 31.956 31.700 -0.075 0.000 0.787 60 E N -0.817 119.355 120.200 -0.046 0.000 2.199 60 E HA 0.564 5.093 4.350 0.299 0.000 0.269 60 E C -0.071 176.528 176.600 -0.001 0.000 0.899 60 E CA -0.829 55.555 56.400 -0.027 0.000 0.772 60 E CB 1.782 31.469 29.700 -0.022 0.000 1.155 60 E HN -0.049 nan 8.360 nan 0.000 0.408 61 G N 0.655 109.465 108.800 0.015 0.000 2.597 61 G HA2 0.194 4.333 3.960 0.299 0.000 0.317 61 G HA3 0.194 4.333 3.960 0.299 0.000 0.317 61 G C 0.108 175.025 174.900 0.028 0.000 1.230 61 G CA -0.332 44.800 45.100 0.053 0.000 0.996 61 G HN 0.640 nan 8.290 nan 0.000 0.490 62 E N -1.314 118.896 120.200 0.016 0.000 2.132 62 E HA 0.050 4.579 4.350 0.299 0.000 0.193 62 E C -0.190 176.274 176.600 -0.227 0.000 0.951 62 E CA 0.018 56.320 56.400 -0.163 0.000 0.843 62 E CB 0.205 29.697 29.700 -0.346 0.000 0.807 62 E HN 0.589 nan 8.360 nan 0.000 0.467 63 H N 2.292 121.426 119.070 0.107 0.000 2.552 63 H HA 0.283 5.019 4.556 0.299 0.000 0.311 63 H C -2.229 173.154 175.328 0.093 0.000 1.071 63 H CA -2.290 53.798 56.048 0.066 0.000 1.307 63 H CB 1.060 30.829 29.762 0.012 0.000 1.416 63 H HN 0.158 nan 8.280 nan 0.000 0.464 64 P HA -0.044 nan 4.420 nan 0.000 0.271 64 P C -0.324 177.025 177.300 0.082 0.000 1.218 64 P CA -0.288 62.891 63.100 0.132 0.000 0.780 64 P CB 0.811 32.554 31.700 0.072 0.000 0.901 65 F N 4.884 124.835 119.950 0.003 0.000 2.484 65 F HA 0.282 4.988 4.527 0.299 0.000 0.360 65 F C -1.573 174.147 175.800 -0.133 0.000 1.101 65 F CA -1.507 56.418 58.000 -0.126 0.000 1.251 65 F CB 0.078 39.077 39.000 -0.002 0.000 1.132 65 F HN 0.238 nan 8.300 nan 0.000 0.570 66 P HA 0.286 nan 4.420 nan 0.000 0.284 66 P C -2.890 173.957 177.300 -0.754 0.000 1.253 66 P CA -1.462 60.691 63.100 -1.579 0.000 0.800 66 P CB 0.876 31.773 31.700 -1.339 0.000 0.961 67 P HA 0.137 nan 4.420 nan 0.000 0.272 67 P C -2.164 174.878 177.300 -0.430 0.000 1.223 67 P CA -1.428 61.277 63.100 -0.659 0.000 0.784 67 P CB -0.434 30.645 31.700 -1.036 0.000 0.923 68 P HA 0.240 nan 4.420 nan 0.000 0.218 68 P C -0.286 176.803 177.300 -0.353 0.000 1.793 68 P CA 0.105 63.035 63.100 -0.283 0.000 0.941 68 P CB -0.089 31.486 31.700 -0.207 0.000 1.919 69 L N 0.586 121.515 121.223 -0.490 0.000 2.312 69 L HA 0.235 4.754 4.340 0.299 0.000 0.281 69 L C 0.813 177.322 176.870 -0.601 0.000 1.070 69 L CA -0.490 53.952 54.840 -0.665 0.000 0.805 69 L CB 1.156 42.490 42.059 -1.208 0.000 1.174 69 L HN -0.003 nan 8.230 nan 0.000 0.434 70 S N 2.315 117.817 115.700 -0.329 0.000 3.530 70 S HA 0.012 4.661 4.470 0.299 0.000 0.279 70 S C 0.659 175.212 174.600 -0.078 0.000 1.280 70 S CA -0.444 57.659 58.200 -0.161 0.000 0.946 70 S CB -0.276 62.851 63.200 -0.122 0.000 1.501 70 S HN 0.533 nan 8.310 nan 0.000 0.498 71 W N 2.218 123.576 121.300 0.097 0.000 2.331 71 W HA -0.189 4.650 4.660 0.298 0.000 0.291 71 W C 2.378 178.959 176.519 0.104 0.000 1.214 71 W CA 0.845 58.285 57.345 0.158 0.000 1.228 71 W CB -0.173 29.315 29.460 0.046 0.000 1.135 71 W HN 0.624 nan 8.180 nan 0.000 0.537 72 E N 1.309 121.629 120.200 0.201 0.000 2.265 72 E HA -0.199 4.330 4.350 0.299 0.000 0.196 72 E C 1.588 178.172 176.600 -0.026 0.000 0.996 72 E CA 1.188 57.636 56.400 0.080 0.000 0.832 72 E CB -0.727 28.993 29.700 0.034 0.000 0.756 72 E HN 0.408 nan 8.360 nan 0.000 0.491 73 R N -0.392 120.010 120.500 -0.163 0.000 2.276 73 R HA 0.053 4.573 4.340 0.299 0.000 0.203 73 R C -0.007 175.957 176.300 -0.560 0.000 1.017 73 R CA 0.433 56.283 56.100 -0.417 0.000 1.010 73 R CB 0.002 29.918 30.300 -0.640 0.000 0.900 73 R HN 0.163 nan 8.270 nan 0.000 0.469 74 Y N -0.136 120.196 120.300 0.052 0.000 2.352 74 Y HA 0.169 4.898 4.550 0.299 0.000 0.339 74 Y C 0.812 176.744 175.900 0.054 0.000 0.992 74 Y CA -1.209 56.928 58.100 0.062 0.000 1.100 74 Y CB 1.349 39.877 38.460 0.114 0.000 1.192 74 Y HN -0.148 nan 8.280 nan 0.000 0.458 75 D N 1.377 121.863 120.400 0.142 0.000 2.183 75 D HA 0.041 4.861 4.640 0.299 0.000 0.205 75 D C -0.243 176.093 176.300 0.060 0.000 0.962 75 D CA 1.263 55.296 54.000 0.054 0.000 0.849 75 D CB 0.666 41.449 40.800 -0.028 0.000 0.978 75 D HN 0.181 nan 8.370 nan 0.000 0.488 76 V N 1.062 121.031 119.914 0.091 0.000 2.888 76 V HA 0.253 4.553 4.120 0.299 0.000 0.309 76 V C -0.319 175.863 176.094 0.146 0.000 1.114 76 V CA -0.865 61.480 62.300 0.076 0.000 0.940 76 V CB 3.044 34.855 31.823 -0.020 0.000 1.021 76 V HN -0.267 nan 8.190 nan 0.000 0.426 77 V N 4.187 124.205 119.914 0.174 0.000 2.398 77 V HA 0.448 4.748 4.120 0.299 0.000 0.286 77 V C -0.801 175.427 176.094 0.224 0.000 1.026 77 V CA -0.425 61.998 62.300 0.204 0.000 0.868 77 V CB 1.572 33.544 31.823 0.249 0.000 0.982 77 V HN 0.694 nan 8.190 nan 0.000 0.443 78 F N 8.805 128.777 119.950 0.037 0.000 2.291 78 F HA 0.531 5.238 4.527 0.300 0.000 0.368 78 F C -2.207 173.577 175.800 -0.027 0.000 1.085 78 F CA -3.519 54.479 58.000 -0.004 0.000 1.165 78 F CB 1.291 40.259 39.000 -0.053 0.000 1.429 78 F HN 0.319 nan 8.300 nan 0.000 0.503 79 P HA 0.054 nan 4.420 nan 0.000 0.274 79 P C -0.163 177.241 177.300 0.174 0.000 1.291 79 P CA -0.121 63.089 63.100 0.182 0.000 0.815 79 P CB 1.402 33.153 31.700 0.085 0.000 0.897 80 L N 5.162 126.367 121.223 -0.030 0.000 3.073 80 L HA 0.307 4.826 4.340 0.299 0.000 0.242 80 L C -0.292 176.347 176.870 -0.385 0.000 1.317 80 L CA -0.229 54.484 54.840 -0.212 0.000 1.081 80 L CB -0.562 41.257 42.059 -0.400 0.000 1.456 80 L HN 0.247 nan 8.230 nan 0.000 0.525 81 L N 0.646 121.704 121.223 -0.276 0.000 2.295 81 L HA 0.416 4.935 4.340 0.299 0.000 0.285 81 L C -0.250 176.470 176.870 -0.251 0.000 1.035 81 L CA -0.558 54.120 54.840 -0.271 0.000 0.806 81 L CB 0.863 42.848 42.059 -0.123 0.000 1.214 81 L HN 0.152 nan 8.230 nan 0.000 0.426 82 H N 2.207 121.284 119.070 0.013 0.000 2.458 82 H HA 0.651 5.385 4.556 0.297 0.000 0.330 82 H C 0.541 175.890 175.328 0.035 0.000 1.111 82 H CA 0.130 56.196 56.048 0.029 0.000 1.245 82 H CB 1.848 31.628 29.762 0.029 0.000 1.456 82 H HN 0.800 nan 8.280 nan 0.000 0.488 83 G N 2.170 111.063 108.800 0.155 0.000 2.660 83 G HA2 -0.212 3.928 3.960 0.299 0.000 0.215 83 G HA3 -0.212 3.928 3.960 0.299 0.000 0.215 83 G C -0.380 174.557 174.900 0.062 0.000 1.345 83 G CA -0.889 44.270 45.100 0.098 0.000 0.877 83 G HN 0.638 nan 8.290 nan 0.000 0.549 84 R N -1.047 119.484 120.500 0.052 0.000 2.756 84 R HA 0.366 4.885 4.340 0.299 0.000 0.264 84 R C 0.472 176.812 176.300 0.066 0.000 1.026 84 R CA 0.828 56.898 56.100 -0.051 0.000 1.121 84 R CB -0.201 30.049 30.300 -0.083 0.000 0.999 84 R HN 0.909 nan 8.270 nan 0.000 0.449 85 F N -0.349 119.588 119.950 -0.022 0.000 3.074 85 F HA -0.278 4.428 4.527 0.299 0.000 0.287 85 F C 1.002 176.766 175.800 -0.060 0.000 0.932 85 F CA 0.752 58.719 58.000 -0.056 0.000 0.995 85 F CB -1.473 37.488 39.000 -0.065 0.000 0.966 85 F HN 0.922 nan 8.300 nan 0.000 0.721 86 G N -0.587 108.242 108.800 0.048 0.000 4.137 86 G HA2 -0.006 4.134 3.960 0.299 0.000 0.194 86 G HA3 -0.006 4.134 3.960 0.299 0.000 0.194 86 G C 0.480 175.378 174.900 -0.002 0.000 0.891 86 G CA 0.254 45.365 45.100 0.018 0.000 0.946 86 G HN 0.379 nan 8.290 nan 0.000 0.332 87 E N 1.018 121.222 120.200 0.006 0.000 2.526 87 E HA 0.109 4.638 4.350 0.299 0.000 0.208 87 E C 0.739 177.331 176.600 -0.013 0.000 0.997 87 E CA 0.692 57.101 56.400 0.015 0.000 0.961 87 E CB 0.407 30.142 29.700 0.058 0.000 1.030 87 E HN 0.400 nan 8.360 nan 0.000 0.483 88 D N -1.180 119.193 120.400 -0.046 0.000 2.368 88 D HA 0.142 4.962 4.640 0.299 0.000 0.218 88 D C 1.189 177.446 176.300 -0.073 0.000 1.112 88 D CA 0.515 54.472 54.000 -0.071 0.000 0.834 88 D CB 0.532 41.258 40.800 -0.122 0.000 0.953 88 D HN 0.224 nan 8.370 nan 0.000 0.505 89 G N 0.207 108.973 108.800 -0.058 0.000 2.213 89 G HA2 -0.386 3.754 3.960 0.299 0.000 0.236 89 G HA3 -0.386 3.754 3.960 0.299 0.000 0.236 89 G C 1.274 176.142 174.900 -0.054 0.000 0.991 89 G CA 0.845 45.915 45.100 -0.050 0.000 0.629 89 G HN 0.561 nan 8.290 nan 0.000 0.517 90 T N -1.009 113.504 114.554 -0.068 0.000 2.668 90 T HA 0.020 4.550 4.350 0.299 0.000 0.262 90 T C 2.254 176.952 174.700 -0.003 0.000 1.045 90 T CA 2.372 64.444 62.100 -0.047 0.000 1.152 90 T CB -0.599 68.224 68.868 -0.075 0.000 0.864 90 T HN 0.611 nan 8.240 nan 0.000 0.419 91 V N 2.045 121.958 119.914 -0.002 0.000 2.407 91 V HA -0.159 4.140 4.120 0.299 0.000 0.248 91 V C 2.948 179.011 176.094 -0.051 0.000 1.055 91 V CA 1.867 64.197 62.300 0.051 0.000 1.049 91 V CB -1.014 30.839 31.823 0.050 0.000 0.662 91 V HN 0.408 nan 8.190 nan 0.000 0.455 92 Q N 0.724 120.410 119.800 -0.189 0.000 2.096 92 Q HA -0.102 4.417 4.340 0.299 0.000 0.204 92 Q C 2.382 178.252 176.000 -0.215 0.000 0.982 92 Q CA 1.881 57.424 55.803 -0.433 0.000 0.850 92 Q CB -1.067 27.516 28.738 -0.258 0.000 0.901 92 Q HN 0.635 nan 8.270 nan 0.000 0.422 93 G N -0.359 108.409 108.800 -0.053 0.000 2.418 93 G HA2 -0.279 3.861 3.960 0.299 0.000 0.217 93 G HA3 -0.279 3.861 3.960 0.299 0.000 0.217 93 G C 1.303 176.237 174.900 0.056 0.000 1.158 93 G CA 0.599 45.708 45.100 0.015 0.000 0.771 93 G HN 0.421 nan 8.290 nan 0.000 0.545 94 F N 0.963 120.875 119.950 -0.063 0.000 2.102 94 F HA -0.006 4.700 4.527 0.299 0.000 0.298 94 F C 2.422 178.142 175.800 -0.134 0.000 1.105 94 F CA 1.057 59.035 58.000 -0.037 0.000 1.239 94 F CB -0.018 39.028 39.000 0.076 0.000 0.991 94 F HN 0.043 nan 8.300 nan 0.000 0.474 95 L N 0.168 121.197 121.223 -0.325 0.000 2.131 95 L HA -0.177 4.342 4.340 0.299 0.000 0.210 95 L C 2.472 179.212 176.870 -0.216 0.000 1.092 95 L CA 0.979 55.561 54.840 -0.431 0.000 0.759 95 L CB -0.725 41.103 42.059 -0.386 0.000 0.903 95 L HN 0.167 nan 8.230 nan 0.000 0.435 96 E N 0.370 120.523 120.200 -0.079 0.000 2.077 96 E HA -0.179 4.351 4.350 0.299 0.000 0.193 96 E C 2.355 178.906 176.600 -0.082 0.000 0.989 96 E CA 1.138 57.544 56.400 0.009 0.000 0.800 96 E CB -0.211 29.520 29.700 0.051 0.000 0.746 96 E HN 0.509 nan 8.360 nan 0.000 0.452 97 L N 0.315 121.462 121.223 -0.127 0.000 2.141 97 L HA -0.157 4.363 4.340 0.299 0.000 0.209 97 L C 2.433 179.171 176.870 -0.222 0.000 1.094 97 L CA 0.373 55.135 54.840 -0.130 0.000 0.763 97 L CB -0.240 41.776 42.059 -0.072 0.000 0.908 97 L HN 0.100 nan 8.230 nan 0.000 0.437 98 L N 0.100 121.084 121.223 -0.399 0.000 2.395 98 L HA 0.119 4.639 4.340 0.299 0.000 0.218 98 L C 1.441 178.152 176.870 -0.265 0.000 1.130 98 L CA 1.194 55.750 54.840 -0.473 0.000 0.826 98 L CB -0.564 40.960 42.059 -0.892 0.000 0.941 98 L HN 0.334 nan 8.230 nan 0.000 0.451 99 G N 0.055 108.746 108.800 -0.181 0.000 2.176 99 G HA2 -0.343 3.796 3.960 0.299 0.000 0.252 99 G HA3 -0.343 3.796 3.960 0.299 0.000 0.252 99 G C 0.257 175.115 174.900 -0.069 0.000 1.024 99 G CA 0.590 45.633 45.100 -0.095 0.000 0.755 99 G HN 0.380 nan 8.290 nan 0.000 0.507 100 K N 0.742 121.097 120.400 -0.076 0.000 2.213 100 K HA 0.649 5.148 4.320 0.299 0.000 0.270 100 K C -2.241 174.409 176.600 0.083 0.000 1.002 100 K CA -2.425 53.858 56.287 -0.006 0.000 0.868 100 K CB 1.228 33.702 32.500 -0.044 0.000 1.093 100 K HN 0.028 nan 8.250 nan 0.000 0.454 101 P HA 0.091 nan 4.420 nan 0.000 0.269 101 P C -1.467 175.875 177.300 0.070 0.000 1.209 101 P CA 0.147 63.225 63.100 -0.036 0.000 0.776 101 P CB 0.170 31.834 31.700 -0.062 0.000 0.876 102 Y N -1.197 119.068 120.300 -0.058 0.000 2.597 102 Y HA 0.619 5.349 4.550 0.300 0.000 0.340 102 Y C -1.075 174.752 175.900 -0.122 0.000 1.097 102 Y CA -1.681 56.381 58.100 -0.063 0.000 1.037 102 Y CB 0.335 38.776 38.460 -0.033 0.000 1.305 102 Y HN -0.003 nan 8.280 nan 0.000 0.463 103 V N 2.901 122.812 119.914 -0.006 0.000 2.686 103 V HA 0.621 4.921 4.120 0.299 0.000 0.295 103 V C 0.841 176.885 176.094 -0.083 0.000 1.055 103 V CA 0.911 63.063 62.300 -0.246 0.000 1.050 103 V CB 0.316 31.662 31.823 -0.795 0.000 0.984 103 V HN 1.491 nan 8.190 nan 0.000 0.482 104 G N 3.247 111.971 108.800 -0.127 0.000 2.698 104 G HA2 0.225 4.364 3.960 0.299 0.000 0.225 104 G HA3 0.225 4.364 3.960 0.299 0.000 0.225 104 G C -0.018 174.892 174.900 0.017 0.000 1.345 104 G CA -0.299 44.782 45.100 -0.031 0.000 0.871 104 G HN 1.634 nan 8.290 nan 0.000 0.540 105 A N -0.043 122.791 122.820 0.023 0.000 2.483 105 A HA 0.679 5.179 4.320 0.299 0.000 0.238 105 A C 1.486 179.145 177.584 0.124 0.000 1.070 105 A CA 1.479 53.519 52.037 0.004 0.000 0.770 105 A CB 0.025 18.997 19.000 -0.046 0.000 1.008 105 A HN 2.458 nan 8.150 nan 0.000 0.497 106 G N -0.271 108.571 108.800 0.071 0.000 2.570 106 G HA2 0.352 4.491 3.960 0.299 0.000 0.276 106 G HA3 0.352 4.491 3.960 0.299 0.000 0.276 106 G C 1.081 176.038 174.900 0.095 0.000 1.346 106 G CA 0.143 45.335 45.100 0.153 0.000 1.034 106 G HN 0.724 nan 8.290 nan 0.000 0.512 107 V N 0.921 120.884 119.914 0.082 0.000 2.233 107 V HA -0.212 4.087 4.120 0.299 0.000 0.247 107 V C 3.338 179.430 176.094 -0.002 0.000 1.050 107 V CA 2.696 65.012 62.300 0.026 0.000 1.010 107 V CB -1.273 30.563 31.823 0.022 0.000 0.637 107 V HN 0.807 nan 8.190 nan 0.000 0.444 108 A N 0.012 122.828 122.820 -0.007 0.000 1.865 108 A HA -0.143 4.357 4.320 0.299 0.000 0.217 108 A C 2.421 179.983 177.584 -0.038 0.000 1.191 108 A CA 2.403 54.427 52.037 -0.023 0.000 0.623 108 A CB -0.976 18.009 19.000 -0.024 0.000 0.826 108 A HN 0.606 nan 8.150 nan 0.000 0.444 109 A N -0.823 121.967 122.820 -0.049 0.000 1.933 109 A HA -0.045 4.454 4.320 0.299 0.000 0.218 109 A C 2.445 179.992 177.584 -0.062 0.000 1.175 109 A CA 2.055 54.047 52.037 -0.075 0.000 0.628 109 A CB -0.815 18.117 19.000 -0.115 0.000 0.814 109 A HN 0.453 nan 8.150 nan 0.000 0.444 110 S N -0.191 115.487 115.700 -0.037 0.000 2.356 110 S HA -0.026 4.624 4.470 0.299 0.000 0.223 110 S C 2.329 176.906 174.600 -0.038 0.000 1.032 110 S CA 1.188 59.371 58.200 -0.029 0.000 1.005 110 S CB -0.447 62.746 63.200 -0.012 0.000 0.867 110 S HN 0.791 nan 8.310 nan 0.000 0.449 111 A N 1.106 123.902 122.820 -0.040 0.000 1.898 111 A HA -0.016 4.484 4.320 0.299 0.000 0.216 111 A C 2.109 179.666 177.584 -0.045 0.000 1.181 111 A CA 1.228 53.238 52.037 -0.046 0.000 0.620 111 A CB -0.637 18.338 19.000 -0.042 0.000 0.819 111 A HN 0.406 nan 8.150 nan 0.000 0.442 112 L N -0.386 120.810 121.223 -0.046 0.000 2.056 112 L HA -0.104 4.415 4.340 0.299 0.000 0.207 112 L C 2.405 179.237 176.870 -0.063 0.000 1.078 112 L CA 1.969 56.779 54.840 -0.050 0.000 0.749 112 L CB -0.860 41.168 42.059 -0.051 0.000 0.901 112 L HN 0.451 nan 8.230 nan 0.000 0.433 113 C N -0.718 118.542 119.300 -0.066 0.000 2.432 113 C HA -0.089 4.550 4.460 0.299 0.000 0.280 113 C C 2.706 177.657 174.990 -0.065 0.000 1.353 113 C CA 0.504 59.478 59.018 -0.073 0.000 1.766 113 C CB -0.809 26.891 27.740 -0.067 0.000 1.924 113 C HN 0.541 nan 8.230 nan 0.000 0.509 114 M N 0.050 119.619 119.600 -0.051 0.000 2.349 114 M HA 0.055 4.714 4.480 0.299 0.000 0.266 114 M C 0.651 176.924 176.300 -0.045 0.000 1.076 114 M CA 1.105 56.380 55.300 -0.042 0.000 1.126 114 M CB -0.998 31.580 32.600 -0.036 0.000 1.392 114 M HN 0.304 nan 8.290 nan 0.000 0.440 115 D N 1.524 121.895 120.400 -0.048 0.000 2.336 115 D HA 0.053 4.873 4.640 0.299 0.000 0.249 115 D C 0.426 176.684 176.300 -0.071 0.000 1.213 115 D CA 0.175 54.151 54.000 -0.039 0.000 0.870 115 D CB 0.857 41.642 40.800 -0.024 0.000 1.076 115 D HN 0.179 nan 8.370 nan 0.000 0.483 116 K N 2.555 122.913 120.400 -0.070 0.000 2.555 116 K HA -0.095 4.405 4.320 0.299 0.000 0.193 116 K C 0.815 177.284 176.600 -0.219 0.000 1.032 116 K CA 0.480 56.687 56.287 -0.134 0.000 1.004 116 K CB 0.478 32.925 32.500 -0.087 0.000 0.804 116 K HN 0.385 nan 8.250 nan 0.000 0.496 117 D N 0.509 120.851 120.400 -0.095 0.000 2.652 117 D HA -0.006 4.814 4.640 0.299 0.000 0.261 117 D C 1.698 177.995 176.300 -0.004 0.000 1.024 117 D CA 0.414 54.418 54.000 0.006 0.000 0.958 117 D CB 0.048 40.988 40.800 0.234 0.000 1.113 117 D HN -0.047 nan 8.370 nan 0.000 0.471 118 L N 0.859 122.094 121.223 0.020 0.000 2.083 118 L HA -0.108 4.411 4.340 0.299 0.000 0.209 118 L C 2.616 179.457 176.870 -0.048 0.000 1.083 118 L CA 1.437 56.290 54.840 0.022 0.000 0.752 118 L CB -0.677 41.393 42.059 0.018 0.000 0.899 118 L HN 0.189 nan 8.230 nan 0.000 0.433 119 S N -0.220 115.412 115.700 -0.113 0.000 2.382 119 S HA -0.216 4.434 4.470 0.299 0.000 0.228 119 S C 1.917 176.397 174.600 -0.201 0.000 1.027 119 S CA 0.983 59.099 58.200 -0.141 0.000 0.991 119 S CB -0.309 62.797 63.200 -0.156 0.000 0.823 119 S HN 0.383 nan 8.310 nan 0.000 0.469 120 K N 1.009 121.187 120.400 -0.371 0.000 2.097 120 K HA 0.043 4.542 4.320 0.299 0.000 0.205 120 K C 2.645 179.092 176.600 -0.255 0.000 1.050 120 K CA 1.083 57.028 56.287 -0.569 0.000 0.938 120 K CB -0.175 31.419 32.500 -1.509 0.000 0.718 120 K HN 0.371 nan 8.250 nan 0.000 0.442 121 R N 0.471 120.955 120.500 -0.026 0.000 2.073 121 R HA -0.105 4.415 4.340 0.299 0.000 0.234 121 R C 2.333 178.691 176.300 0.097 0.000 1.134 121 R CA 1.326 57.551 56.100 0.207 0.000 0.952 121 R CB -0.496 29.947 30.300 0.237 0.000 0.850 121 R HN 0.005 nan 8.270 nan 0.000 0.433 122 V N 1.626 121.557 119.914 0.028 0.000 2.295 122 V HA -0.222 4.078 4.120 0.299 0.000 0.246 122 V C 2.354 178.451 176.094 0.005 0.000 1.049 122 V CA 1.624 63.932 62.300 0.013 0.000 1.024 122 V CB -0.428 31.386 31.823 -0.014 0.000 0.648 122 V HN 0.280 nan 8.190 nan 0.000 0.447 123 L N 0.073 121.281 121.223 -0.025 0.000 2.046 123 L HA -0.159 4.361 4.340 0.299 0.000 0.208 123 L C 2.748 179.628 176.870 0.018 0.000 1.077 123 L CA 1.591 56.417 54.840 -0.022 0.000 0.747 123 L CB -0.830 41.187 42.059 -0.069 0.000 0.896 123 L HN 0.366 nan 8.230 nan 0.000 0.432 124 A N -0.767 122.081 122.820 0.047 0.000 1.902 124 A HA -0.257 4.243 4.320 0.299 0.000 0.217 124 A C 2.293 179.928 177.584 0.085 0.000 1.181 124 A CA 1.563 53.660 52.037 0.100 0.000 0.623 124 A CB -0.556 18.566 19.000 0.204 0.000 0.818 124 A HN 0.418 nan 8.150 nan 0.000 0.443 125 Q N -0.043 119.804 119.800 0.078 0.000 2.124 125 Q HA -0.129 4.390 4.340 0.299 0.000 0.202 125 Q C 1.959 177.987 176.000 0.046 0.000 0.977 125 Q CA 1.748 57.589 55.803 0.062 0.000 0.850 125 Q CB -0.400 28.371 28.738 0.055 0.000 0.901 125 Q HN 0.571 nan 8.270 nan 0.000 0.429 126 A N -0.780 122.063 122.820 0.038 0.000 2.235 126 A HA 0.278 4.777 4.320 0.299 0.000 0.208 126 A C 1.394 179.000 177.584 0.036 0.000 1.172 126 A CA 1.065 53.121 52.037 0.032 0.000 0.786 126 A CB -0.394 18.620 19.000 0.024 0.000 0.804 126 A HN 0.560 nan 8.150 nan 0.000 0.479 127 G N -1.684 107.141 108.800 0.041 0.000 2.141 127 G HA2 -0.196 3.944 3.960 0.299 0.000 0.242 127 G HA3 -0.196 3.944 3.960 0.299 0.000 0.242 127 G C 0.150 175.073 174.900 0.038 0.000 0.982 127 G CA 0.131 45.255 45.100 0.040 0.000 0.662 127 G HN 0.741 nan 8.290 nan 0.000 0.527 128 V N 3.028 122.966 119.914 0.040 0.000 2.530 128 V HA 0.441 4.740 4.120 0.299 0.000 0.282 128 V C -1.083 175.035 176.094 0.040 0.000 1.048 128 V CA -1.165 61.159 62.300 0.040 0.000 0.997 128 V CB 1.408 33.249 31.823 0.030 0.000 0.987 128 V HN 0.274 nan 8.190 nan 0.000 0.477 129 P HA 0.265 nan 4.420 nan 0.000 0.276 129 P C -0.759 176.588 177.300 0.078 0.000 1.243 129 P CA 0.177 63.289 63.100 0.018 0.000 0.768 129 P CB 1.297 32.942 31.700 -0.091 0.000 0.856 130 V N 1.573 121.579 119.914 0.153 0.000 3.102 130 V HA 0.524 4.824 4.120 0.299 0.000 0.312 130 V C -0.094 176.227 176.094 0.379 0.000 1.135 130 V CA -1.163 61.251 62.300 0.191 0.000 1.022 130 V CB 1.737 33.562 31.823 0.003 0.000 1.056 130 V HN 0.203 nan 8.190 nan 0.000 0.436 131 V N 2.390 122.483 119.914 0.299 0.000 2.686 131 V HA 0.294 4.593 4.120 0.299 0.000 0.295 131 V C -2.022 174.256 176.094 0.307 0.000 1.055 131 V CA -1.121 61.309 62.300 0.218 0.000 1.050 131 V CB 0.725 32.590 31.823 0.069 0.000 0.984 131 V HN 0.911 nan 8.190 nan 0.000 0.482 132 P HA 0.138 nan 4.420 nan 0.000 0.266 132 P C -0.893 176.623 177.300 0.360 0.000 1.195 132 P CA 0.294 63.478 63.100 0.140 0.000 0.768 132 P CB 0.278 31.750 31.700 -0.379 0.000 0.838 133 W N 2.131 123.597 121.300 0.277 0.000 2.959 133 W HA 0.702 5.544 4.660 0.303 0.000 0.358 133 W C -2.566 174.122 176.519 0.282 0.000 1.228 133 W CA -0.952 56.609 57.345 0.360 0.000 1.183 133 W CB 0.750 30.319 29.460 0.180 0.000 1.467 133 W HN 0.336 nan 8.180 nan 0.000 0.578 134 V N 1.645 121.550 119.914 -0.015 0.000 3.048 134 V HA 0.809 5.108 4.120 0.299 0.000 0.303 134 V C -1.033 175.101 176.094 0.066 0.000 1.214 134 V CA -0.386 61.772 62.300 -0.237 0.000 0.984 134 V CB 1.627 33.303 31.823 -0.244 0.000 1.054 134 V HN 1.449 nan 8.190 nan 0.000 0.430 135 A N 4.814 127.680 122.820 0.076 0.000 2.306 135 A HA 0.880 5.380 4.320 0.299 0.000 0.314 135 A C -0.921 176.714 177.584 0.084 0.000 1.164 135 A CA -0.458 51.671 52.037 0.153 0.000 0.822 135 A CB 1.485 20.597 19.000 0.187 0.000 1.130 135 A HN 1.204 nan 8.150 nan 0.000 0.496 136 V N 3.307 123.296 119.914 0.125 0.000 2.588 136 V HA 0.472 4.771 4.120 0.299 0.000 0.304 136 V C -0.342 175.911 176.094 0.265 0.000 1.042 136 V CA -0.935 61.457 62.300 0.153 0.000 0.877 136 V CB 1.739 33.653 31.823 0.151 0.000 0.996 136 V HN 0.954 nan 8.190 nan 0.000 0.425 137 R N 2.364 122.960 120.500 0.161 0.000 2.486 137 R HA 0.409 4.929 4.340 0.299 0.000 0.286 137 R C -0.078 176.113 176.300 -0.182 0.000 0.999 137 R CA -0.882 55.249 56.100 0.052 0.000 0.993 137 R CB 1.356 31.649 30.300 -0.012 0.000 1.084 137 R HN 0.680 nan 8.270 nan 0.000 0.487 138 K N 0.659 120.643 120.400 -0.692 0.000 2.472 138 K HA 0.008 4.507 4.320 0.299 0.000 0.280 138 K C 0.636 176.941 176.600 -0.492 0.000 1.028 138 K CA 1.375 56.900 56.287 -1.271 0.000 1.045 138 K CB 0.086 31.892 32.500 -1.156 0.000 0.902 138 K HN 0.816 nan 8.250 nan 0.000 0.478 139 G N 2.853 111.455 108.800 -0.330 0.000 2.175 139 G HA2 -0.277 3.863 3.960 0.299 0.000 0.244 139 G HA3 -0.277 3.863 3.960 0.299 0.000 0.244 139 G C -0.145 174.706 174.900 -0.082 0.000 0.982 139 G CA 0.327 45.335 45.100 -0.152 0.000 0.641 139 G HN 0.670 nan 8.290 nan 0.000 0.527 140 E N 1.860 122.022 120.200 -0.064 0.000 2.133 140 E HA 0.467 4.997 4.350 0.299 0.000 0.274 140 E C -2.134 174.474 176.600 0.013 0.000 0.930 140 E CA -2.262 54.126 56.400 -0.020 0.000 0.770 140 E CB 1.518 31.211 29.700 -0.012 0.000 1.104 140 E HN 0.172 nan 8.360 nan 0.000 0.403 141 P HA 0.094 nan 4.420 nan 0.000 0.263 141 P C -2.573 174.728 177.300 0.001 0.000 1.195 141 P CA -0.980 62.123 63.100 0.004 0.000 0.762 141 P CB -0.018 31.674 31.700 -0.014 0.000 0.799 142 P HA 0.161 nan 4.420 nan 0.000 0.276 142 P C -0.675 176.593 177.300 -0.054 0.000 1.235 142 P CA -0.035 63.059 63.100 -0.010 0.000 0.772 142 P CB 0.585 32.291 31.700 0.011 0.000 0.871 143 V N 4.531 124.394 119.914 -0.085 0.000 2.385 143 V HA 0.123 4.423 4.120 0.299 0.000 0.277 143 V C -0.062 175.935 176.094 -0.161 0.000 1.012 143 V CA -0.688 61.543 62.300 -0.114 0.000 0.832 143 V CB 1.724 33.488 31.823 -0.098 0.000 1.028 143 V HN 0.248 nan 8.190 nan 0.000 0.436 144 V N 7.496 127.301 119.914 -0.180 0.000 2.455 144 V HA 0.217 4.517 4.120 0.299 0.000 0.273 144 V C -0.490 175.399 176.094 -0.342 0.000 1.045 144 V CA -0.965 61.102 62.300 -0.388 0.000 0.976 144 V CB 1.454 32.947 31.823 -0.549 0.000 0.993 144 V HN 0.713 nan 8.190 nan 0.000 0.475 145 P HA -0.020 nan 4.420 nan 0.000 0.236 145 P C -0.272 177.044 177.300 0.026 0.000 1.172 145 P CA 0.850 63.847 63.100 -0.172 0.000 0.759 145 P CB -0.137 31.515 31.700 -0.080 0.000 0.843 146 F N -2.664 117.396 119.950 0.183 0.000 2.686 146 F HA 0.550 5.257 4.527 0.300 0.000 0.311 146 F C -0.541 175.527 175.800 0.448 0.000 1.128 146 F CA -1.720 56.431 58.000 0.252 0.000 0.946 146 F CB 0.351 39.475 39.000 0.207 0.000 1.336 146 F HN -0.405 nan 8.300 nan 0.000 0.457 147 D N 2.400 123.113 120.400 0.523 0.000 2.358 147 D HA 0.299 5.118 4.640 0.299 0.000 0.244 147 D C -2.311 173.895 176.300 -0.156 0.000 1.163 147 D CA -0.873 53.286 54.000 0.266 0.000 0.945 147 D CB 0.966 41.858 40.800 0.153 0.000 1.152 147 D HN 0.298 nan 8.370 nan 0.000 0.451 148 P HA 0.178 nan 4.420 nan 0.000 0.275 148 P C -2.433 174.473 177.300 -0.657 0.000 1.266 148 P CA -0.919 61.210 63.100 -1.618 0.000 0.793 148 P CB -0.485 30.302 31.700 -1.521 0.000 1.074 149 P HA 0.239 nan 4.420 nan 0.000 0.272 149 P C -0.991 175.995 177.300 -0.523 0.000 1.223 149 P CA 0.381 63.131 63.100 -0.583 0.000 0.784 149 P CB 0.378 31.894 31.700 -0.308 0.000 0.923 150 F N -0.310 119.560 119.950 -0.133 0.000 2.640 150 F HA 0.541 5.247 4.527 0.298 0.000 0.324 150 F C -0.087 175.595 175.800 -0.197 0.000 1.077 150 F CA -0.980 56.999 58.000 -0.035 0.000 0.965 150 F CB 1.446 40.440 39.000 -0.010 0.000 1.351 150 F HN 0.084 nan 8.300 nan 0.000 0.487 151 F N 1.282 121.330 119.950 0.163 0.000 2.493 151 F HA 0.624 5.333 4.527 0.302 0.000 0.329 151 F C -0.587 175.227 175.800 0.022 0.000 1.126 151 F CA -0.873 57.118 58.000 -0.013 0.000 0.937 151 F CB 1.797 40.737 39.000 -0.101 0.000 1.146 151 F HN -0.013 nan 8.300 nan 0.000 0.442 152 V N 4.820 124.776 119.914 0.071 0.000 2.435 152 V HA 0.579 4.878 4.120 0.299 0.000 0.290 152 V C -0.647 175.467 176.094 0.034 0.000 1.030 152 V CA -0.866 61.450 62.300 0.027 0.000 0.881 152 V CB 1.768 33.566 31.823 -0.042 0.000 0.983 152 V HN 0.692 nan 8.190 nan 0.000 0.445 153 K N 4.500 124.914 120.400 0.024 0.000 2.536 153 K HA 0.580 5.080 4.320 0.299 0.000 0.269 153 K C -3.143 173.463 176.600 0.010 0.000 0.965 153 K CA -2.021 54.282 56.287 0.026 0.000 0.860 153 K CB 2.159 34.689 32.500 0.049 0.000 1.423 153 K HN 0.254 nan 8.250 nan 0.000 0.438 154 P HA 0.036 nan 4.420 nan 0.000 0.275 154 P C -0.065 177.270 177.300 0.060 0.000 1.228 154 P CA -0.063 63.078 63.100 0.069 0.000 0.786 154 P CB 0.937 32.712 31.700 0.124 0.000 0.927 155 A N 3.078 125.945 122.820 0.078 0.000 2.019 155 A HA -0.130 4.370 4.320 0.299 0.000 0.219 155 A C 0.410 178.012 177.584 0.030 0.000 1.164 155 A CA 1.554 53.626 52.037 0.058 0.000 0.644 155 A CB -0.913 18.134 19.000 0.078 0.000 0.805 155 A HN 0.626 nan 8.150 nan 0.000 0.449 156 N N -1.001 117.723 118.700 0.040 0.000 2.524 156 N HA 0.525 5.445 4.740 0.299 0.000 0.261 156 N C -0.576 174.953 175.510 0.031 0.000 0.998 156 N CA 0.040 53.101 53.050 0.019 0.000 0.915 156 N CB 1.836 40.325 38.487 0.004 0.000 1.187 156 N HN 0.188 nan 8.380 nan 0.000 0.507 157 T N 0.102 114.662 114.554 0.011 0.000 2.665 157 T HA 0.868 5.398 4.350 0.299 0.000 0.303 157 T C -1.309 173.391 174.700 -0.001 0.000 1.334 157 T CA -0.584 61.514 62.100 -0.004 0.000 1.011 157 T CB 1.207 70.052 68.868 -0.039 0.000 1.573 157 T HN 0.485 nan 8.240 nan 0.000 0.492 158 G N -0.495 108.303 108.800 -0.002 0.000 2.576 158 G HA2 0.503 4.642 3.960 0.299 0.000 0.290 158 G HA3 0.503 4.642 3.960 0.299 0.000 0.290 158 G C -0.195 174.734 174.900 0.049 0.000 1.442 158 G CA 0.380 45.491 45.100 0.019 0.000 0.792 158 G HN 1.450 nan 8.290 nan 0.000 0.491 159 S N -0.745 114.989 115.700 0.056 0.000 3.473 159 S HA -0.246 4.404 4.470 0.299 0.000 0.339 159 S C 1.446 176.138 174.600 0.154 0.000 1.148 159 S CA 1.783 60.064 58.200 0.135 0.000 0.969 159 S CB -1.516 61.888 63.200 0.339 0.000 0.936 159 S HN 2.138 nan 8.310 nan 0.000 0.530 160 S N -2.301 113.442 115.700 0.071 0.000 3.380 160 S HA -0.195 4.454 4.470 0.299 0.000 0.300 160 S C 0.399 175.061 174.600 0.104 0.000 1.255 160 S CA 0.776 59.052 58.200 0.126 0.000 0.963 160 S CB -1.403 61.915 63.200 0.197 0.000 1.106 160 S HN 0.776 nan 8.310 nan 0.000 0.629 161 V N 0.923 120.836 119.914 -0.002 0.000 2.585 161 V HA 0.442 4.742 4.120 0.299 0.000 0.296 161 V C 1.696 177.594 176.094 -0.325 0.000 1.035 161 V CA 1.160 63.334 62.300 -0.210 0.000 1.084 161 V CB 0.487 32.078 31.823 -0.386 0.000 0.953 161 V HN 1.131 nan 8.190 nan 0.000 0.483 162 G N 4.601 113.250 108.800 -0.252 0.000 2.162 162 G HA2 -0.241 3.898 3.960 0.299 0.000 0.260 162 G HA3 -0.241 3.898 3.960 0.299 0.000 0.260 162 G C 0.034 174.963 174.900 0.048 0.000 0.976 162 G CA 0.211 45.281 45.100 -0.049 0.000 0.655 162 G HN 0.593 nan 8.290 nan 0.000 0.533 163 I N 1.518 122.134 120.570 0.077 0.000 2.428 163 I HA 0.589 4.938 4.170 0.299 0.000 0.296 163 I C 0.618 176.809 176.117 0.124 0.000 0.985 163 I CA -0.075 61.286 61.300 0.102 0.000 1.260 163 I CB 1.831 39.907 38.000 0.128 0.000 1.389 163 I HN 0.364 nan 8.210 nan 0.000 0.484 164 S N 5.501 121.201 115.700 -0.001 0.000 2.579 164 S HA 0.553 5.202 4.470 0.299 0.000 0.272 164 S C -0.857 173.508 174.600 -0.392 0.000 1.141 164 S CA -1.094 57.056 58.200 -0.083 0.000 0.843 164 S CB 2.207 65.405 63.200 -0.003 0.000 1.122 164 S HN 0.663 nan 8.310 nan 0.000 0.468 165 R N 0.982 121.154 120.500 -0.546 0.000 2.368 165 R HA 0.688 5.207 4.340 0.299 0.000 0.302 165 R C -1.553 174.516 176.300 -0.385 0.000 1.002 165 R CA -0.531 55.056 56.100 -0.855 0.000 0.929 165 R CB 0.951 30.729 30.300 -0.871 0.000 1.073 165 R HN 0.621 nan 8.270 nan 0.000 0.464 166 V N 4.697 124.422 119.914 -0.314 0.000 2.444 166 V HA 0.186 4.486 4.120 0.299 0.000 0.294 166 V C 0.306 176.249 176.094 -0.253 0.000 1.022 166 V CA -0.607 61.592 62.300 -0.168 0.000 0.850 166 V CB 1.652 33.472 31.823 -0.004 0.000 0.992 166 V HN 0.867 nan 8.190 nan 0.000 0.426 167 E N 3.185 123.255 120.200 -0.216 0.000 2.216 167 E HA 0.150 4.680 4.350 0.299 0.000 0.192 167 E C 0.498 176.937 176.600 -0.269 0.000 0.973 167 E CA 0.527 56.779 56.400 -0.247 0.000 0.851 167 E CB 0.506 30.112 29.700 -0.156 0.000 0.804 167 E HN 0.588 nan 8.360 nan 0.000 0.477 168 R N -0.714 119.675 120.500 -0.186 0.000 2.807 168 R HA 0.342 4.862 4.340 0.299 0.000 0.276 168 R C 0.462 176.729 176.300 -0.055 0.000 0.979 168 R CA -0.622 55.401 56.100 -0.128 0.000 0.928 168 R CB 0.793 31.077 30.300 -0.028 0.000 1.191 168 R HN -0.133 nan 8.270 nan 0.000 0.471 169 F N 1.728 121.708 119.950 0.050 0.000 2.202 169 F HA -0.204 4.502 4.527 0.299 0.000 0.301 169 F C 2.603 178.441 175.800 0.063 0.000 1.082 169 F CA 1.737 59.800 58.000 0.106 0.000 1.313 169 F CB -0.068 38.985 39.000 0.088 0.000 1.024 169 F HN 0.587 nan 8.300 nan 0.000 0.495 170 Q N -0.586 119.345 119.800 0.217 0.000 2.437 170 Q HA -0.143 4.376 4.340 0.299 0.000 0.210 170 Q C 0.477 176.531 176.000 0.090 0.000 0.972 170 Q CA 1.500 57.381 55.803 0.129 0.000 0.903 170 Q CB -0.319 28.471 28.738 0.088 0.000 0.967 170 Q HN 0.323 nan 8.270 nan 0.000 0.486 171 D N 0.329 120.776 120.400 0.079 0.000 2.369 171 D HA 0.021 4.840 4.640 0.299 0.000 0.211 171 D C 1.545 177.878 176.300 0.055 0.000 1.077 171 D CA -0.056 53.972 54.000 0.046 0.000 0.842 171 D CB 0.408 41.215 40.800 0.011 0.000 0.947 171 D HN 0.195 nan 8.370 nan 0.000 0.509 172 L N 1.586 122.868 121.223 0.098 0.000 2.046 172 L HA -0.111 4.409 4.340 0.299 0.000 0.208 172 L C 2.109 179.012 176.870 0.055 0.000 1.077 172 L CA 1.823 56.719 54.840 0.093 0.000 0.747 172 L CB -0.386 41.773 42.059 0.168 0.000 0.896 172 L HN -0.079 nan 8.230 nan 0.000 0.432 173 E N -0.584 119.658 120.200 0.071 0.000 2.070 173 E HA -0.290 4.239 4.350 0.299 0.000 0.197 173 E C 2.063 178.692 176.600 0.049 0.000 1.004 173 E CA 1.470 57.909 56.400 0.065 0.000 0.805 173 E CB -0.218 29.523 29.700 0.067 0.000 0.744 173 E HN 0.627 nan 8.360 nan 0.000 0.451 174 A N 0.823 123.666 122.820 0.039 0.000 1.930 174 A HA -0.044 4.455 4.320 0.299 0.000 0.217 174 A C 2.326 179.916 177.584 0.010 0.000 1.175 174 A CA 1.636 53.690 52.037 0.030 0.000 0.627 174 A CB -0.597 18.419 19.000 0.028 0.000 0.815 174 A HN 0.414 nan 8.150 nan 0.000 0.443 175 A N -0.263 122.554 122.820 -0.005 0.000 1.930 175 A HA 0.009 4.508 4.320 0.299 0.000 0.217 175 A C 2.139 179.665 177.584 -0.097 0.000 1.175 175 A CA 1.393 53.411 52.037 -0.031 0.000 0.627 175 A CB -0.519 18.462 19.000 -0.031 0.000 0.815 175 A HN 0.462 nan 8.150 nan 0.000 0.443 176 L N -0.868 120.272 121.223 -0.140 0.000 2.093 176 L HA -0.147 4.372 4.340 0.299 0.000 0.208 176 L C 3.093 179.733 176.870 -0.384 0.000 1.085 176 L CA 0.900 55.508 54.840 -0.386 0.000 0.755 176 L CB -0.524 41.378 42.059 -0.262 0.000 0.904 176 L HN 0.430 nan 8.230 nan 0.000 0.435 177 A N 0.160 122.958 122.820 -0.037 0.000 1.908 177 A HA -0.246 4.253 4.320 0.299 0.000 0.218 177 A C 2.209 179.822 177.584 0.050 0.000 1.181 177 A CA 1.850 53.950 52.037 0.106 0.000 0.627 177 A CB -0.705 18.351 19.000 0.093 0.000 0.818 177 A HN 0.336 nan 8.150 nan 0.000 0.445 178 L N -0.241 120.988 121.223 0.011 0.000 2.017 178 L HA -0.046 4.473 4.340 0.299 0.000 0.208 178 L C 2.628 179.559 176.870 0.101 0.000 1.073 178 L CA 2.313 57.188 54.840 0.059 0.000 0.745 178 L CB -0.908 41.196 42.059 0.076 0.000 0.894 178 L HN 0.330 nan 8.230 nan 0.000 0.432 179 A N -0.836 121.972 122.820 -0.021 0.000 1.902 179 A HA -0.192 4.308 4.320 0.299 0.000 0.217 179 A C 1.989 179.604 177.584 0.053 0.000 1.181 179 A CA 1.782 53.812 52.037 -0.012 0.000 0.623 179 A CB -1.093 17.760 19.000 -0.246 0.000 0.818 179 A HN 0.477 nan 8.150 nan 0.000 0.443 180 F N 0.130 120.128 119.950 0.079 0.000 2.546 180 F HA -0.013 4.693 4.527 0.299 0.000 0.298 180 F C 2.263 178.046 175.800 -0.029 0.000 1.120 180 F CA 0.615 58.636 58.000 0.034 0.000 1.456 180 F CB -0.486 38.524 39.000 0.016 0.000 1.088 180 F HN 0.186 nan 8.300 nan 0.000 0.572 181 R N -1.568 118.952 120.500 0.033 0.000 2.235 181 R HA -0.108 4.411 4.340 0.299 0.000 0.213 181 R C 1.027 177.074 176.300 -0.421 0.000 1.059 181 R CA 1.051 56.998 56.100 -0.255 0.000 0.997 181 R CB -0.214 29.793 30.300 -0.487 0.000 0.884 181 R HN 0.310 nan 8.270 nan 0.000 0.462 182 Y N -1.288 119.073 120.300 0.102 0.000 2.444 182 Y HA 0.257 4.987 4.550 0.300 0.000 0.252 182 Y C 0.167 176.129 175.900 0.104 0.000 1.091 182 Y CA -0.457 57.697 58.100 0.090 0.000 1.276 182 Y CB 0.800 39.301 38.460 0.068 0.000 1.170 182 Y HN -0.128 nan 8.280 nan 0.000 0.517 183 D N -1.145 119.410 120.400 0.258 0.000 2.654 183 D HA 0.132 4.952 4.640 0.299 0.000 0.231 183 D C 0.202 176.660 176.300 0.263 0.000 1.239 183 D CA -0.179 53.949 54.000 0.213 0.000 0.790 183 D CB 1.594 42.507 40.800 0.189 0.000 1.480 183 D HN -0.148 nan 8.370 nan 0.000 0.442 184 E N 0.757 121.055 120.200 0.163 0.000 2.358 184 E HA -0.019 4.510 4.350 0.299 0.000 0.195 184 E C 0.191 176.892 176.600 0.168 0.000 1.010 184 E CA 0.683 57.139 56.400 0.094 0.000 0.856 184 E CB 0.399 30.108 29.700 0.015 0.000 0.795 184 E HN 0.245 nan 8.360 nan 0.000 0.504 185 K N 0.168 120.714 120.400 0.243 0.000 2.324 185 K HA 0.561 5.061 4.320 0.299 0.000 0.253 185 K C -1.298 175.468 176.600 0.276 0.000 0.932 185 K CA -0.455 55.994 56.287 0.269 0.000 0.799 185 K CB 1.929 34.519 32.500 0.151 0.000 1.154 185 K HN -0.079 nan 8.250 nan 0.000 0.425 186 A N 2.163 125.144 122.820 0.269 0.000 2.435 186 A HA 0.759 5.258 4.320 0.299 0.000 0.296 186 A C -1.081 176.563 177.584 0.099 0.000 1.147 186 A CA -0.701 51.385 52.037 0.080 0.000 0.775 186 A CB 1.447 20.325 19.000 -0.203 0.000 1.340 186 A HN 0.553 nan 8.150 nan 0.000 0.427 187 V N -1.776 118.185 119.914 0.078 0.000 2.735 187 V HA 0.840 5.140 4.120 0.299 0.000 0.310 187 V C -0.881 175.275 176.094 0.105 0.000 1.061 187 V CA -0.741 61.649 62.300 0.150 0.000 0.913 187 V CB 1.314 33.254 31.823 0.195 0.000 1.005 187 V HN 0.710 nan 8.190 nan 0.000 0.428 188 V N 3.551 123.531 119.914 0.111 0.000 2.378 188 V HA 0.547 4.846 4.120 0.299 0.000 0.288 188 V C -0.082 176.162 176.094 0.250 0.000 1.016 188 V CA -0.259 62.057 62.300 0.027 0.000 0.840 188 V CB 1.129 32.787 31.823 -0.275 0.000 0.994 188 V HN 1.056 nan 8.190 nan 0.000 0.431 189 E N 2.767 123.177 120.200 0.349 0.000 2.221 189 E HA 0.428 4.958 4.350 0.299 0.000 0.268 189 E C -0.641 176.271 176.600 0.519 0.000 0.933 189 E CA -1.033 55.641 56.400 0.456 0.000 0.809 189 E CB 2.451 32.332 29.700 0.301 0.000 1.190 189 E HN 0.501 nan 8.360 nan 0.000 0.406 190 K N 1.264 121.806 120.400 0.237 0.000 2.379 190 K HA 0.235 4.734 4.320 0.299 0.000 0.284 190 K C -0.758 175.898 176.600 0.094 0.000 1.044 190 K CA -0.212 56.130 56.287 0.092 0.000 0.974 190 K CB 0.565 32.781 32.500 -0.473 0.000 0.962 190 K HN 0.549 nan 8.250 nan 0.000 0.474 191 A N 5.913 128.823 122.820 0.149 0.000 2.404 191 A HA 0.252 4.752 4.320 0.299 0.000 0.273 191 A C -0.273 177.292 177.584 -0.032 0.000 1.144 191 A CA -0.464 51.670 52.037 0.163 0.000 0.806 191 A CB -0.022 19.070 19.000 0.153 0.000 1.080 191 A HN 0.766 nan 8.150 nan 0.000 0.509 192 L N 3.246 124.369 121.223 -0.167 0.000 2.276 192 L HA 0.531 5.050 4.340 0.299 0.000 0.286 192 L C 0.159 176.933 176.870 -0.160 0.000 1.061 192 L CA -0.078 54.620 54.840 -0.237 0.000 0.807 192 L CB 1.229 43.027 42.059 -0.435 0.000 1.177 192 L HN 0.849 nan 8.230 nan 0.000 0.429 193 S N 2.634 118.279 115.700 -0.093 0.000 2.563 193 S HA 0.596 5.245 4.470 0.299 0.000 0.279 193 S C -2.339 172.240 174.600 -0.036 0.000 1.155 193 S CA -1.128 57.042 58.200 -0.050 0.000 0.928 193 S CB 1.252 64.446 63.200 -0.010 0.000 1.107 193 S HN 0.533 nan 8.310 nan 0.000 0.462 194 P HA 0.666 nan 4.420 nan 0.000 0.274 194 P C -1.025 176.244 177.300 -0.051 0.000 1.246 194 P CA -0.532 62.547 63.100 -0.034 0.000 0.795 194 P CB 1.099 32.781 31.700 -0.031 0.000 1.006 195 V N 0.421 120.297 119.914 -0.062 0.000 3.012 195 V HA 0.483 4.782 4.120 0.299 0.000 0.307 195 V C -0.959 175.118 176.094 -0.028 0.000 1.166 195 V CA -0.949 61.313 62.300 -0.063 0.000 0.974 195 V CB 2.474 34.178 31.823 -0.197 0.000 1.040 195 V HN 0.595 nan 8.190 nan 0.000 0.428 196 R N 3.493 124.013 120.500 0.034 0.000 2.514 196 R HA 0.596 5.115 4.340 0.299 0.000 0.301 196 R C -1.020 175.365 176.300 0.142 0.000 0.962 196 R CA -0.622 55.497 56.100 0.032 0.000 0.882 196 R CB 1.874 32.183 30.300 0.016 0.000 1.143 196 R HN 0.716 nan 8.270 nan 0.000 0.452 197 E N 4.219 124.491 120.200 0.120 0.000 2.133 197 E HA 0.292 4.821 4.350 0.299 0.000 0.274 197 E C -0.663 176.000 176.600 0.105 0.000 0.930 197 E CA -0.429 56.091 56.400 0.201 0.000 0.770 197 E CB 1.670 31.505 29.700 0.224 0.000 1.104 197 E HN 0.249 nan 8.360 nan 0.000 0.403 198 L N 2.477 123.779 121.223 0.132 0.000 2.334 198 L HA 0.501 5.020 4.340 0.299 0.000 0.276 198 L C 0.036 176.993 176.870 0.145 0.000 1.014 198 L CA -0.718 54.176 54.840 0.089 0.000 0.815 198 L CB 1.453 43.537 42.059 0.041 0.000 1.268 198 L HN 0.432 nan 8.230 nan 0.000 0.428 199 E N 1.996 122.255 120.200 0.098 0.000 2.314 199 E HA 0.630 5.159 4.350 0.299 0.000 0.272 199 E C -1.535 175.114 176.600 0.082 0.000 0.884 199 E CA -0.695 55.781 56.400 0.127 0.000 0.753 199 E CB 3.622 33.380 29.700 0.098 0.000 1.213 199 E HN 0.238 nan 8.360 nan 0.000 0.432 200 V N 1.240 121.229 119.914 0.125 0.000 2.841 200 V HA 0.734 5.034 4.120 0.299 0.000 0.310 200 V C -0.499 175.639 176.094 0.074 0.000 1.090 200 V CA -0.345 61.976 62.300 0.036 0.000 0.930 200 V CB 2.011 33.852 31.823 0.031 0.000 1.014 200 V HN 0.757 nan 8.190 nan 0.000 0.425 201 G N 4.162 112.916 108.800 -0.076 0.000 2.389 201 G HA2 0.610 4.749 3.960 0.299 0.000 0.317 201 G HA3 0.610 4.749 3.960 0.299 0.000 0.317 201 G C -1.192 173.805 174.900 0.162 0.000 1.137 201 G CA -0.424 44.740 45.100 0.107 0.000 0.870 201 G HN 0.867 nan 8.290 nan 0.000 0.496 202 V N 1.870 122.065 119.914 0.468 0.000 2.735 202 V HA 0.631 4.930 4.120 0.299 0.000 0.310 202 V C -0.738 175.555 176.094 0.332 0.000 1.061 202 V CA -0.776 61.642 62.300 0.195 0.000 0.913 202 V CB 1.747 33.361 31.823 -0.349 0.000 1.005 202 V HN 0.706 nan 8.190 nan 0.000 0.428 203 L N 3.328 124.662 121.223 0.185 0.000 2.431 203 L HA 1.046 5.566 4.340 0.299 0.000 0.266 203 L C -0.109 176.785 176.870 0.041 0.000 0.978 203 L CA 0.856 55.747 54.840 0.085 0.000 0.822 203 L CB 1.767 43.712 42.059 -0.190 0.000 1.310 203 L HN 1.091 nan 8.230 nan 0.000 0.409 204 G N 2.655 111.522 108.800 0.111 0.000 2.355 204 G HA2 -0.018 4.121 3.960 0.299 0.000 0.619 204 G HA3 -0.018 4.121 3.960 0.299 0.000 0.619 204 G C -1.738 173.307 174.900 0.242 0.000 1.337 204 G CA -1.017 44.164 45.100 0.136 0.000 0.993 204 G HN 0.658 nan 8.290 nan 0.000 0.599 205 N N 0.732 119.543 118.700 0.185 0.000 2.439 205 N HA 0.499 5.419 4.740 0.299 0.000 0.249 205 N C 1.503 177.109 175.510 0.160 0.000 1.003 205 N CA 0.530 53.669 53.050 0.149 0.000 0.942 205 N CB 1.512 40.042 38.487 0.072 0.000 1.115 205 N HN 1.239 nan 8.380 nan 0.000 0.505 206 V N 1.054 121.032 119.914 0.107 0.000 0.489 206 V HA -0.366 3.934 4.120 0.299 0.000 0.092 206 V C 0.106 176.113 176.094 -0.145 0.000 2.367 206 V CA 1.659 63.890 62.300 -0.115 0.000 3.630 206 V CB -1.271 30.364 31.823 -0.314 0.000 0.914 206 V HN 0.563 nan 8.190 nan 0.000 0.957 207 F N 1.904 121.963 119.950 0.183 0.000 2.303 207 F HA 0.694 5.391 4.527 0.282 0.000 0.368 207 F C 0.889 176.748 175.800 0.098 0.000 1.105 207 F CA 0.356 58.433 58.000 0.129 0.000 1.153 207 F CB 0.949 39.994 39.000 0.075 0.000 1.362 207 F HN 0.251 nan 8.300 nan 0.000 0.511 208 G N 2.153 111.032 108.800 0.131 0.000 2.613 208 G HA2 0.600 4.740 3.960 0.299 0.000 0.303 208 G HA3 0.600 4.740 3.960 0.299 0.000 0.303 208 G C -1.139 173.762 174.900 0.001 0.000 1.312 208 G CA -0.690 44.389 45.100 -0.035 0.000 1.036 208 G HN 0.553 nan 8.290 nan 0.000 0.513 209 E N -1.216 118.990 120.200 0.009 0.000 2.222 209 E HA 0.651 5.180 4.350 0.299 0.000 0.267 209 E C -0.565 176.083 176.600 0.080 0.000 0.884 209 E CA -1.034 55.402 56.400 0.061 0.000 0.764 209 E CB 1.988 31.751 29.700 0.104 0.000 1.169 209 E HN 0.565 nan 8.360 nan 0.000 0.413 210 A N 2.434 125.264 122.820 0.017 0.000 2.306 210 A HA 0.528 5.028 4.320 0.299 0.000 0.314 210 A C 0.227 177.704 177.584 -0.178 0.000 1.164 210 A CA -0.392 51.610 52.037 -0.058 0.000 0.822 210 A CB 1.014 19.974 19.000 -0.067 0.000 1.130 210 A HN 0.798 nan 8.150 nan 0.000 0.496 211 S N 1.950 117.368 115.700 -0.470 0.000 2.686 211 S HA 0.692 5.341 4.470 0.299 0.000 0.270 211 S C -2.707 171.666 174.600 -0.377 0.000 1.194 211 S CA -1.224 56.554 58.200 -0.703 0.000 0.990 211 S CB 0.300 62.644 63.200 -1.426 0.000 1.029 211 S HN 0.441 nan 8.310 nan 0.000 0.560 212 P HA 0.276 nan 4.420 nan 0.000 0.272 212 P C -0.969 176.215 177.300 -0.192 0.000 1.240 212 P CA -0.532 62.449 63.100 -0.199 0.000 0.791 212 P CB 0.345 31.949 31.700 -0.160 0.000 0.978 213 V N 1.144 120.972 119.914 -0.142 0.000 2.607 213 V HA 0.599 4.898 4.120 0.299 0.000 0.289 213 V C 0.942 176.978 176.094 -0.095 0.000 1.053 213 V CA 0.113 62.341 62.300 -0.119 0.000 0.996 213 V CB 0.923 32.672 31.823 -0.123 0.000 0.995 213 V HN 0.738 nan 8.190 nan 0.000 0.476 214 G N 2.517 111.275 108.800 -0.070 0.000 2.537 214 G HA2 0.692 4.832 3.960 0.299 0.000 0.308 214 G HA3 0.692 4.832 3.960 0.299 0.000 0.308 214 G C -1.317 173.560 174.900 -0.037 0.000 1.237 214 G CA -0.431 44.635 45.100 -0.056 0.000 0.968 214 G HN 0.676 nan 8.290 nan 0.000 0.481 215 E N -0.405 119.769 120.200 -0.043 0.000 2.293 215 E HA 0.552 5.082 4.350 0.299 0.000 0.270 215 E C -1.307 175.252 176.600 -0.069 0.000 0.879 215 E CA -0.666 55.707 56.400 -0.045 0.000 0.756 215 E CB 2.559 32.227 29.700 -0.053 0.000 1.208 215 E HN 0.240 nan 8.360 nan 0.000 0.428 216 V N 4.153 124.010 119.914 -0.095 0.000 2.417 216 V HA 0.540 4.840 4.120 0.299 0.000 0.291 216 V C -0.172 175.807 176.094 -0.192 0.000 1.024 216 V CA -0.603 61.596 62.300 -0.169 0.000 0.861 216 V CB 1.385 32.993 31.823 -0.358 0.000 0.985 216 V HN 0.640 nan 8.190 nan 0.000 0.436 217 R N 3.843 124.236 120.500 -0.177 0.000 2.686 217 R HA 0.779 5.298 4.340 0.299 0.000 0.286 217 R C -1.589 174.601 176.300 -0.183 0.000 0.969 217 R CA -0.688 55.237 56.100 -0.292 0.000 0.898 217 R CB 2.475 32.653 30.300 -0.203 0.000 1.183 217 R HN 0.820 nan 8.270 nan 0.000 0.456 218 Y N -1.971 118.266 120.300 -0.106 0.000 2.689 218 Y HA 0.339 5.067 4.550 0.297 0.000 0.333 218 Y C -0.024 175.853 175.900 -0.039 0.000 1.208 218 Y CA -1.189 56.868 58.100 -0.071 0.000 1.055 218 Y CB 1.041 39.457 38.460 -0.074 0.000 1.304 218 Y HN 0.500 nan 8.280 nan 0.000 0.455 219 E N 0.938 121.251 120.200 0.188 0.000 2.415 219 E HA 0.349 4.878 4.350 0.299 0.000 0.197 219 E C 0.593 177.303 176.600 0.184 0.000 1.007 219 E CA 0.252 56.721 56.400 0.115 0.000 0.890 219 E CB 0.558 30.294 29.700 0.059 0.000 0.891 219 E HN 0.675 nan 8.360 nan 0.000 0.496 220 A N 2.796 125.770 122.820 0.257 0.000 2.429 220 A HA 0.072 4.571 4.320 0.299 0.000 0.242 220 A C -1.243 176.473 177.584 0.221 0.000 1.088 220 A CA -0.875 51.242 52.037 0.133 0.000 0.784 220 A CB -0.184 18.788 19.000 -0.047 0.000 1.038 220 A HN -0.060 nan 8.150 nan 0.000 0.501 221 P HA -0.060 nan 4.420 nan 0.000 0.218 221 P C 0.037 177.618 177.300 0.468 0.000 1.148 221 P CA 1.645 64.900 63.100 0.259 0.000 0.822 221 P CB -0.252 31.588 31.700 0.233 0.000 0.784 222 F N -4.909 115.157 119.950 0.193 0.000 2.779 222 F HA 0.481 5.186 4.527 0.298 0.000 0.316 222 F C -0.987 174.615 175.800 -0.331 0.000 1.164 222 F CA -1.974 56.097 58.000 0.118 0.000 0.924 222 F CB 0.194 39.362 39.000 0.281 0.000 1.348 222 F HN -0.404 nan 8.300 nan 0.000 0.467 223 Y N 3.849 123.884 120.300 -0.442 0.000 2.518 223 Y HA 0.219 4.947 4.550 0.296 0.000 0.337 223 Y C 0.009 175.723 175.900 -0.310 0.000 1.261 223 Y CA -1.284 56.425 58.100 -0.651 0.000 1.856 223 Y CB -1.443 36.829 38.460 -0.314 0.000 1.798 223 Y HN 0.683 nan 8.280 nan 0.000 0.440 224 D N -0.020 120.082 120.400 -0.496 0.000 2.451 224 D HA -0.036 4.783 4.640 0.299 0.000 0.259 224 D C 1.273 177.421 176.300 -0.253 0.000 1.201 224 D CA -0.398 53.349 54.000 -0.422 0.000 1.028 224 D CB 0.090 40.470 40.800 -0.699 0.000 1.095 224 D HN 0.334 nan 8.370 nan 0.000 0.539 225 Y N -0.047 120.142 120.300 -0.185 0.000 2.128 225 Y HA -0.224 4.506 4.550 0.301 0.000 0.284 225 Y C 2.295 178.161 175.900 -0.057 0.000 1.154 225 Y CA 2.692 60.748 58.100 -0.075 0.000 1.149 225 Y CB -0.090 38.383 38.460 0.022 0.000 0.976 225 Y HN 0.677 nan 8.280 nan 0.000 0.505 226 E N -1.874 118.398 120.200 0.121 0.000 2.106 226 E HA -0.152 4.378 4.350 0.299 0.000 0.192 226 E C 1.837 178.396 176.600 -0.069 0.000 0.984 226 E CA 1.720 58.160 56.400 0.067 0.000 0.806 226 E CB -0.620 29.119 29.700 0.064 0.000 0.750 226 E HN 0.320 nan 8.360 nan 0.000 0.458 227 T N 0.720 115.191 114.554 -0.138 0.000 2.904 227 T HA -0.050 4.480 4.350 0.299 0.000 0.267 227 T C 1.612 176.219 174.700 -0.155 0.000 1.059 227 T CA 1.282 63.315 62.100 -0.110 0.000 1.137 227 T CB -0.050 68.744 68.868 -0.123 0.000 0.879 227 T HN 0.184 nan 8.240 nan 0.000 0.467 228 K N 0.055 120.176 120.400 -0.465 0.000 2.097 228 K HA -0.018 4.481 4.320 0.299 0.000 0.205 228 K C 1.220 177.245 176.600 -0.959 0.000 1.050 228 K CA 1.255 57.015 56.287 -0.879 0.000 0.938 228 K CB -0.047 31.552 32.500 -1.502 0.000 0.718 228 K HN 0.471 nan 8.250 nan 0.000 0.442 229 Y N -0.209 119.915 120.300 -0.294 0.000 2.481 229 Y HA 0.140 4.868 4.550 0.298 0.000 0.247 229 Y C 0.186 176.016 175.900 -0.116 0.000 1.151 229 Y CA -0.353 57.606 58.100 -0.235 0.000 1.238 229 Y CB 1.014 39.244 38.460 -0.384 0.000 1.179 229 Y HN -0.234 nan 8.280 nan 0.000 0.524 230 T N 5.286 119.832 114.554 -0.015 0.000 2.747 230 T HA 0.165 4.695 4.350 0.299 0.000 0.301 230 T C -2.492 172.212 174.700 0.006 0.000 0.952 230 T CA -1.558 60.552 62.100 0.016 0.000 0.983 230 T CB 0.509 69.386 68.868 0.014 0.000 0.930 230 T HN -0.046 nan 8.240 nan 0.000 0.494 231 P HA 0.076 nan 4.420 nan 0.000 0.260 231 P C 1.054 178.359 177.300 0.009 0.000 1.172 231 P CA 0.674 63.781 63.100 0.011 0.000 0.760 231 P CB 0.343 32.051 31.700 0.014 0.000 0.773 232 G N 3.441 112.245 108.800 0.006 0.000 2.234 232 G HA2 -0.366 3.774 3.960 0.299 0.000 0.260 232 G HA3 -0.366 3.774 3.960 0.299 0.000 0.260 232 G C 1.263 176.171 174.900 0.013 0.000 0.987 232 G CA 0.491 45.595 45.100 0.007 0.000 0.625 232 G HN 0.622 nan 8.290 nan 0.000 0.532 233 R N 0.993 121.503 120.500 0.017 0.000 2.075 233 R HA 0.414 4.934 4.340 0.299 0.000 0.232 233 R C 1.642 177.972 176.300 0.050 0.000 1.126 233 R CA 1.654 57.770 56.100 0.028 0.000 0.963 233 R CB -0.220 30.092 30.300 0.019 0.000 0.858 233 R HN 0.819 nan 8.270 nan 0.000 0.435 234 A N 0.672 123.524 122.820 0.054 0.000 2.295 234 A HA 0.271 4.770 4.320 0.299 0.000 0.318 234 A C -1.023 176.574 177.584 0.022 0.000 1.134 234 A CA -0.553 51.526 52.037 0.070 0.000 0.827 234 A CB 1.034 20.094 19.000 0.100 0.000 1.136 234 A HN 0.383 nan 8.150 nan 0.000 0.493 235 E N 1.280 121.477 120.200 -0.004 0.000 2.158 235 E HA 0.497 5.026 4.350 0.299 0.000 0.271 235 E C -1.775 174.799 176.600 -0.044 0.000 0.911 235 E CA -0.609 55.775 56.400 -0.026 0.000 0.767 235 E CB 0.823 30.500 29.700 -0.039 0.000 1.120 235 E HN 0.430 nan 8.360 nan 0.000 0.405 236 L N 5.624 126.826 121.223 -0.035 0.000 2.276 236 L HA 0.324 4.844 4.340 0.299 0.000 0.286 236 L C -0.550 176.296 176.870 -0.041 0.000 1.024 236 L CA -0.191 54.626 54.840 -0.039 0.000 0.826 236 L CB 1.111 43.156 42.059 -0.024 0.000 1.211 236 L HN 0.542 nan 8.230 nan 0.000 0.422 237 L N 5.715 126.908 121.223 -0.050 0.000 2.255 237 L HA 0.512 5.032 4.340 0.299 0.000 0.289 237 L C -0.443 176.397 176.870 -0.050 0.000 1.046 237 L CA -0.096 54.714 54.840 -0.049 0.000 0.816 237 L CB 0.493 42.520 42.059 -0.054 0.000 1.197 237 L HN 0.486 nan 8.230 nan 0.000 0.427 238 I N 5.142 125.683 120.570 -0.048 0.000 2.468 238 I HA 0.366 4.716 4.170 0.299 0.000 0.285 238 I C -1.826 174.260 176.117 -0.052 0.000 1.039 238 I CA -1.617 59.650 61.300 -0.056 0.000 1.074 238 I CB 2.092 40.057 38.000 -0.058 0.000 1.228 238 I HN 0.476 nan 8.210 nan 0.000 0.436 239 P HA 0.403 nan 4.420 nan 0.000 0.276 239 P C -0.480 176.784 177.300 -0.061 0.000 1.252 239 P CA -0.451 62.609 63.100 -0.066 0.000 0.802 239 P CB 1.086 32.745 31.700 -0.068 0.000 1.035 240 A N 2.889 125.670 122.820 -0.065 0.000 2.462 240 A HA 0.316 4.815 4.320 0.299 0.000 0.243 240 A C -1.774 175.776 177.584 -0.057 0.000 1.076 240 A CA -1.058 50.943 52.037 -0.060 0.000 0.773 240 A CB -0.908 18.055 19.000 -0.061 0.000 1.010 240 A HN 0.462 nan 8.150 nan 0.000 0.493 241 P HA 0.285 nan 4.420 nan 0.000 0.252 241 P C -1.086 176.186 177.300 -0.047 0.000 1.727 241 P CA 0.480 63.552 63.100 -0.047 0.000 1.134 241 P CB -0.300 31.373 31.700 -0.044 0.000 1.876 242 L N 2.232 123.424 121.223 -0.052 0.000 2.341 242 L HA 0.417 4.936 4.340 0.299 0.000 0.267 242 L C 0.551 177.391 176.870 -0.051 0.000 1.009 242 L CA -1.264 53.543 54.840 -0.054 0.000 0.819 242 L CB 1.674 43.692 42.059 -0.069 0.000 1.323 242 L HN 0.118 nan 8.230 nan 0.000 0.425 243 D N 0.391 120.763 120.400 -0.046 0.000 2.357 243 D HA 0.169 4.988 4.640 0.299 0.000 0.242 243 D C -2.097 174.174 176.300 -0.049 0.000 1.153 243 D CA -1.405 52.569 54.000 -0.042 0.000 0.918 243 D CB 0.419 41.197 40.800 -0.036 0.000 1.181 243 D HN 0.168 nan 8.370 nan 0.000 0.435 244 P HA -0.131 nan 4.420 nan 0.000 0.216 244 P C 1.577 178.846 177.300 -0.051 0.000 1.157 244 P CA 2.065 65.138 63.100 -0.046 0.000 0.880 244 P CB -0.076 31.602 31.700 -0.037 0.000 0.791 245 G N -1.336 107.437 108.800 -0.046 0.000 2.421 245 G HA2 -0.242 3.897 3.960 0.299 0.000 0.216 245 G HA3 -0.242 3.897 3.960 0.299 0.000 0.216 245 G C 1.485 176.346 174.900 -0.065 0.000 1.171 245 G CA 1.551 46.622 45.100 -0.049 0.000 0.775 245 G HN 0.197 nan 8.290 nan 0.000 0.543 246 T N 0.220 114.733 114.554 -0.070 0.000 2.777 246 T HA -0.124 4.406 4.350 0.299 0.000 0.266 246 T C 2.267 176.892 174.700 -0.126 0.000 1.040 246 T CA 1.514 63.559 62.100 -0.092 0.000 1.141 246 T CB -0.202 68.620 68.868 -0.077 0.000 0.868 246 T HN 0.436 nan 8.240 nan 0.000 0.444 247 Q N 0.562 120.297 119.800 -0.108 0.000 2.061 247 Q HA -0.212 4.308 4.340 0.299 0.000 0.204 247 Q C 2.283 178.205 176.000 -0.130 0.000 0.984 247 Q CA 1.686 57.415 55.803 -0.123 0.000 0.846 247 Q CB -0.086 28.595 28.738 -0.094 0.000 0.902 247 Q HN 0.343 nan 8.270 nan 0.000 0.421 248 E N -0.359 119.781 120.200 -0.099 0.000 2.106 248 E HA -0.110 4.419 4.350 0.299 0.000 0.192 248 E C 1.824 178.366 176.600 -0.097 0.000 0.984 248 E CA 1.795 58.144 56.400 -0.085 0.000 0.806 248 E CB -0.236 29.429 29.700 -0.059 0.000 0.750 248 E HN 0.373 nan 8.360 nan 0.000 0.458 249 T N -0.315 114.172 114.554 -0.111 0.000 2.746 249 T HA -0.113 4.417 4.350 0.299 0.000 0.267 249 T C 1.883 176.466 174.700 -0.195 0.000 1.039 249 T CA 1.271 63.302 62.100 -0.115 0.000 1.142 249 T CB -0.303 68.501 68.868 -0.106 0.000 0.866 249 T HN -0.005 nan 8.240 nan 0.000 0.444 250 V N 1.559 121.279 119.914 -0.323 0.000 2.295 250 V HA -0.237 4.063 4.120 0.299 0.000 0.246 250 V C 2.611 178.478 176.094 -0.377 0.000 1.049 250 V CA 1.760 63.676 62.300 -0.641 0.000 1.024 250 V CB -0.640 30.789 31.823 -0.656 0.000 0.648 250 V HN 0.528 nan 8.190 nan 0.000 0.447 251 Q N -0.571 119.108 119.800 -0.202 0.000 2.119 251 Q HA -0.209 4.311 4.340 0.299 0.000 0.201 251 Q C 2.282 178.265 176.000 -0.027 0.000 0.972 251 Q CA 1.667 57.415 55.803 -0.092 0.000 0.847 251 Q CB -0.156 28.530 28.738 -0.087 0.000 0.903 251 Q HN 0.705 nan 8.270 nan 0.000 0.433 252 E N 0.600 120.780 120.200 -0.033 0.000 2.072 252 E HA -0.145 4.385 4.350 0.299 0.000 0.191 252 E C 2.070 178.703 176.600 0.056 0.000 0.985 252 E CA 0.739 57.145 56.400 0.011 0.000 0.801 252 E CB -0.048 29.652 29.700 -0.001 0.000 0.750 252 E HN 0.321 nan 8.360 nan 0.000 0.452 253 L N 0.689 121.954 121.223 0.071 0.000 2.083 253 L HA -0.168 4.352 4.340 0.299 0.000 0.209 253 L C 2.606 179.630 176.870 0.258 0.000 1.083 253 L CA 0.871 55.816 54.840 0.175 0.000 0.752 253 L CB -0.471 41.752 42.059 0.273 0.000 0.899 253 L HN 0.146 nan 8.230 nan 0.000 0.433 254 A N 0.287 123.299 122.820 0.320 0.000 1.877 254 A HA -0.177 4.322 4.320 0.299 0.000 0.216 254 A C 2.217 179.908 177.584 0.179 0.000 1.186 254 A CA 1.433 53.650 52.037 0.301 0.000 0.620 254 A CB -0.704 18.465 19.000 0.282 0.000 0.822 254 A HN 0.358 nan 8.150 nan 0.000 0.443 255 L N -0.719 120.572 121.223 0.113 0.000 2.083 255 L HA -0.186 4.333 4.340 0.299 0.000 0.209 255 L C 2.636 179.584 176.870 0.130 0.000 1.083 255 L CA 1.857 56.751 54.840 0.089 0.000 0.752 255 L CB -0.453 41.641 42.059 0.058 0.000 0.899 255 L HN 0.502 nan 8.230 nan 0.000 0.433 256 K N 0.619 121.088 120.400 0.113 0.000 2.025 256 K HA -0.177 4.322 4.320 0.299 0.000 0.207 256 K C 2.199 178.849 176.600 0.085 0.000 1.049 256 K CA 1.380 57.722 56.287 0.092 0.000 0.933 256 K CB -0.102 32.446 32.500 0.080 0.000 0.714 256 K HN 0.226 nan 8.250 nan 0.000 0.438 257 A N 0.375 123.254 122.820 0.098 0.000 1.908 257 A HA -0.210 4.290 4.320 0.299 0.000 0.218 257 A C 2.083 179.712 177.584 0.074 0.000 1.181 257 A CA 1.512 53.586 52.037 0.061 0.000 0.627 257 A CB -1.008 18.015 19.000 0.038 0.000 0.818 257 A HN 0.574 nan 8.150 nan 0.000 0.445 258 Y N 0.469 120.761 120.300 -0.013 0.000 2.128 258 Y HA -0.251 4.514 4.550 0.358 0.000 0.284 258 Y C 2.507 178.359 175.900 -0.080 0.000 1.154 258 Y CA 2.484 60.568 58.100 -0.026 0.000 1.149 258 Y CB -0.074 38.393 38.460 0.010 0.000 0.976 258 Y HN 0.300 nan 8.280 nan 0.000 0.505 259 K N -0.517 119.935 120.400 0.086 0.000 2.025 259 K HA -0.130 4.369 4.320 0.299 0.000 0.207 259 K C 1.946 178.467 176.600 -0.131 0.000 1.049 259 K CA 1.598 57.818 56.287 -0.113 0.000 0.933 259 K CB -0.402 32.019 32.500 -0.132 0.000 0.714 259 K HN 0.264 nan 8.250 nan 0.000 0.438 260 V N 1.900 121.777 119.914 -0.061 0.000 2.343 260 V HA -0.230 4.070 4.120 0.299 0.000 0.247 260 V C 2.253 178.300 176.094 -0.077 0.000 1.051 260 V CA 1.492 63.760 62.300 -0.053 0.000 1.036 260 V CB -0.285 31.526 31.823 -0.020 0.000 0.654 260 V HN 0.313 nan 8.190 nan 0.000 0.451 261 L N 0.268 121.433 121.223 -0.096 0.000 2.552 261 L HA 0.200 4.720 4.340 0.299 0.000 0.227 261 L C 1.690 178.463 176.870 -0.162 0.000 1.146 261 L CA 0.837 55.606 54.840 -0.119 0.000 0.858 261 L CB -0.694 41.289 42.059 -0.128 0.000 0.969 261 L HN 0.568 nan 8.230 nan 0.000 0.451 262 G N 0.638 109.320 108.800 -0.198 0.000 2.221 262 G HA2 -0.248 3.892 3.960 0.299 0.000 0.265 262 G HA3 -0.248 3.892 3.960 0.299 0.000 0.265 262 G C 0.209 174.935 174.900 -0.289 0.000 1.041 262 G CA 0.133 45.103 45.100 -0.217 0.000 0.807 262 G HN 0.115 nan 8.290 nan 0.000 0.502 263 V N -0.058 119.560 119.914 -0.494 0.000 2.740 263 V HA 0.370 4.670 4.120 0.299 0.000 0.303 263 V C 1.133 176.905 176.094 -0.537 0.000 1.054 263 V CA 0.350 62.258 62.300 -0.654 0.000 1.106 263 V CB 0.949 32.046 31.823 -1.210 0.000 0.957 263 V HN 0.509 nan 8.190 nan 0.000 0.486 264 R N 2.020 122.360 120.500 -0.267 0.000 2.778 264 R HA 0.655 5.174 4.340 0.299 0.000 0.277 264 R C 1.083 177.376 176.300 -0.011 0.000 0.977 264 R CA 0.121 56.162 56.100 -0.098 0.000 0.950 264 R CB 1.767 32.001 30.300 -0.109 0.000 1.165 264 R HN 0.950 nan 8.270 nan 0.000 0.474 265 G N 1.822 110.658 108.800 0.061 0.000 5.452 265 G HA2 -0.368 3.772 3.960 0.299 0.000 0.310 265 G HA3 -0.368 3.772 3.960 0.299 0.000 0.310 265 G C -0.019 174.988 174.900 0.179 0.000 1.392 265 G CA 0.862 45.995 45.100 0.055 0.000 0.942 265 G HN 0.635 nan 8.290 nan 0.000 0.776 266 M N -2.004 117.725 119.600 0.215 0.000 2.949 266 M HA 0.814 5.474 4.480 0.299 0.000 0.270 266 M C -0.907 175.586 176.300 0.323 0.000 1.221 266 M CA -0.300 55.184 55.300 0.308 0.000 0.818 266 M CB 1.805 34.492 32.600 0.144 0.000 1.635 266 M HN 2.338 nan 8.290 nan 0.000 0.492 267 A N 0.886 123.908 122.820 0.338 0.000 2.585 267 A HA 0.669 5.169 4.320 0.299 0.000 0.299 267 A C -1.953 175.810 177.584 0.299 0.000 1.047 267 A CA -0.735 51.461 52.037 0.263 0.000 0.723 267 A CB 1.580 20.809 19.000 0.383 0.000 1.275 267 A HN 0.922 nan 8.150 nan 0.000 0.408 268 R N 1.733 122.348 120.500 0.193 0.000 2.295 268 R HA 0.630 5.150 4.340 0.299 0.000 0.324 268 R C -1.386 175.004 176.300 0.150 0.000 0.968 268 R CA -0.346 55.914 56.100 0.268 0.000 0.837 268 R CB 1.224 31.670 30.300 0.242 0.000 1.133 268 R HN 0.563 nan 8.270 nan 0.000 0.450 269 V N 4.891 124.898 119.914 0.155 0.000 2.370 269 V HA 0.239 4.539 4.120 0.299 0.000 0.279 269 V C -0.431 175.675 176.094 0.020 0.000 1.029 269 V CA -0.723 61.600 62.300 0.039 0.000 0.870 269 V CB 1.480 33.367 31.823 0.107 0.000 0.984 269 V HN 0.745 nan 8.190 nan 0.000 0.451 270 D N 4.183 124.476 120.400 -0.178 0.000 2.185 270 D HA 0.658 5.478 4.640 0.299 0.000 0.247 270 D C -0.656 175.386 176.300 -0.430 0.000 1.027 270 D CA 0.001 53.914 54.000 -0.145 0.000 0.861 270 D CB 2.079 42.790 40.800 -0.149 0.000 1.202 270 D HN 0.260 nan 8.370 nan 0.000 0.453 271 F N 0.350 120.171 119.950 -0.214 0.000 2.611 271 F HA 0.535 5.237 4.527 0.291 0.000 0.324 271 F C -0.374 175.304 175.800 -0.205 0.000 1.061 271 F CA -1.009 56.857 58.000 -0.222 0.000 0.954 271 F CB 1.208 40.174 39.000 -0.056 0.000 1.301 271 F HN 0.080 nan 8.300 nan 0.000 0.482 272 F N 1.843 121.966 119.950 0.290 0.000 2.508 272 F HA 0.640 5.349 4.527 0.304 0.000 0.325 272 F C -0.755 175.197 175.800 0.254 0.000 1.090 272 F CA -1.219 56.890 58.000 0.181 0.000 0.945 272 F CB 1.794 40.829 39.000 0.059 0.000 1.156 272 F HN 0.107 nan 8.300 nan 0.000 0.463 273 L N 3.262 124.702 121.223 0.361 0.000 2.343 273 L HA 0.881 5.401 4.340 0.299 0.000 0.278 273 L C -1.091 175.891 176.870 0.188 0.000 0.996 273 L CA -0.523 54.461 54.840 0.241 0.000 0.831 273 L CB 0.935 43.069 42.059 0.124 0.000 1.232 273 L HN 0.649 nan 8.230 nan 0.000 0.413 274 A N 3.638 126.594 122.820 0.226 0.000 2.408 274 A HA 0.631 5.131 4.320 0.299 0.000 0.295 274 A C -0.132 177.538 177.584 0.144 0.000 1.040 274 A CA -0.342 51.783 52.037 0.146 0.000 0.707 274 A CB 0.644 19.706 19.000 0.104 0.000 1.235 274 A HN 0.809 nan 8.150 nan 0.000 0.418 275 E N 1.333 121.579 120.200 0.077 0.000 2.269 275 E HA -0.274 4.255 4.350 0.299 0.000 0.223 275 E C 1.102 177.735 176.600 0.054 0.000 1.244 275 E CA 1.191 57.626 56.400 0.057 0.000 0.713 275 E CB -1.548 28.189 29.700 0.061 0.000 1.178 275 E HN 2.324 nan 8.360 nan 0.000 0.370 276 G N -0.302 108.526 108.800 0.045 0.000 2.189 276 G HA2 -0.346 3.793 3.960 0.299 0.000 0.267 276 G HA3 -0.346 3.793 3.960 0.299 0.000 0.267 276 G C 0.041 174.953 174.900 0.019 0.000 0.975 276 G CA 0.856 45.970 45.100 0.024 0.000 0.644 276 G HN 0.309 nan 8.290 nan 0.000 0.537 277 E N -0.126 120.105 120.200 0.051 0.000 2.191 277 E HA 0.623 5.152 4.350 0.299 0.000 0.278 277 E C 0.343 176.943 176.600 -0.001 0.000 0.972 277 E CA -0.594 55.792 56.400 -0.024 0.000 0.804 277 E CB 1.640 31.306 29.700 -0.057 0.000 1.110 277 E HN 0.332 nan 8.360 nan 0.000 0.394 278 L N 2.949 124.104 121.223 -0.114 0.000 2.343 278 L HA 0.398 4.918 4.340 0.299 0.000 0.275 278 L C -0.890 175.907 176.870 -0.122 0.000 1.056 278 L CA -0.707 54.145 54.840 0.020 0.000 0.804 278 L CB 0.596 42.663 42.059 0.014 0.000 1.203 278 L HN 0.448 nan 8.230 nan 0.000 0.440 279 Y N 2.441 122.882 120.300 0.234 0.000 2.421 279 Y HA 0.359 5.087 4.550 0.298 0.000 0.339 279 Y C -0.361 175.595 175.900 0.094 0.000 0.996 279 Y CA -0.609 57.595 58.100 0.174 0.000 1.046 279 Y CB 1.859 40.437 38.460 0.198 0.000 1.226 279 Y HN 0.339 nan 8.280 nan 0.000 0.445 280 L N 3.503 124.758 121.223 0.054 0.000 2.278 280 L HA 0.255 4.775 4.340 0.299 0.000 0.287 280 L C 0.719 177.348 176.870 -0.401 0.000 1.072 280 L CA 0.015 54.574 54.840 -0.467 0.000 0.819 280 L CB 0.593 42.374 42.059 -0.463 0.000 1.176 280 L HN 0.844 nan 8.230 nan 0.000 0.435 281 N N 3.569 121.907 118.700 -0.603 0.000 2.132 281 N HA -0.074 4.846 4.740 0.299 0.000 0.187 281 N C -0.419 174.845 175.510 -0.409 0.000 1.038 281 N CA 1.474 54.165 53.050 -0.597 0.000 0.846 281 N CB 0.392 38.194 38.487 -1.141 0.000 1.012 281 N HN 0.785 nan 8.380 nan 0.000 0.429 282 E N -1.698 118.258 120.200 -0.406 0.000 2.396 282 E HA 0.395 4.925 4.350 0.299 0.000 0.280 282 E C -1.744 174.718 176.600 -0.230 0.000 1.065 282 E CA -0.832 55.404 56.400 -0.273 0.000 0.831 282 E CB 0.678 30.260 29.700 -0.197 0.000 1.272 282 E HN -0.014 nan 8.360 nan 0.000 0.443 283 L N 1.599 122.730 121.223 -0.153 0.000 2.325 283 L HA 0.500 5.020 4.340 0.299 0.000 0.278 283 L C -0.555 176.289 176.870 -0.043 0.000 1.023 283 L CA -0.584 54.208 54.840 -0.080 0.000 0.811 283 L CB 1.532 43.558 42.059 -0.054 0.000 1.249 283 L HN 0.485 nan 8.230 nan 0.000 0.431 284 N N 0.399 119.100 118.700 0.002 0.000 2.483 284 N HA 0.203 5.123 4.740 0.299 0.000 0.267 284 N C 0.531 176.064 175.510 0.038 0.000 0.998 284 N CA -0.049 53.010 53.050 0.016 0.000 0.918 284 N CB 2.056 40.555 38.487 0.020 0.000 1.215 284 N HN 0.749 nan 8.380 nan 0.000 0.500 285 T N -1.481 113.094 114.554 0.034 0.000 2.985 285 T HA 0.109 4.638 4.350 0.299 0.000 0.266 285 T C 0.909 175.649 174.700 0.068 0.000 1.076 285 T CA 0.792 62.915 62.100 0.038 0.000 1.135 285 T CB 0.263 69.138 68.868 0.012 0.000 0.890 285 T HN 0.313 nan 8.240 nan 0.000 0.480 286 I N 3.531 124.173 120.570 0.121 0.000 2.833 286 I HA 0.387 4.736 4.170 0.299 0.000 0.286 286 I C -2.680 173.629 176.117 0.319 0.000 1.287 286 I CA -3.260 58.173 61.300 0.222 0.000 1.046 286 I CB 0.681 38.811 38.000 0.217 0.000 1.612 286 I HN 0.087 nan 8.210 nan 0.000 0.585 287 P HA 0.087 nan 4.420 nan 0.000 0.272 287 P C 0.523 177.961 177.300 0.229 0.000 1.230 287 P CA 0.063 63.233 63.100 0.116 0.000 0.788 287 P CB 1.016 32.703 31.700 -0.022 0.000 0.949 288 G N 0.811 109.617 108.800 0.010 0.000 2.265 288 G HA2 -0.009 4.130 3.960 0.299 0.000 0.240 288 G HA3 -0.009 4.130 3.960 0.299 0.000 0.240 288 G C -0.481 174.544 174.900 0.209 0.000 1.270 288 G CA -0.234 44.894 45.100 0.047 0.000 0.901 288 G HN 0.453 nan 8.290 nan 0.000 0.507 289 F N 1.788 121.876 119.950 0.231 0.000 2.855 289 F HA 0.225 4.925 4.527 0.289 0.000 0.317 289 F C 1.665 177.616 175.800 0.252 0.000 1.169 289 F CA -0.406 57.756 58.000 0.270 0.000 1.299 289 F CB 0.487 39.635 39.000 0.247 0.000 0.962 289 F HN 0.571 nan 8.300 nan 0.000 0.506 290 T N -2.659 112.027 114.554 0.221 0.000 2.868 290 T HA 0.178 4.707 4.350 0.299 0.000 0.292 290 T C -1.690 172.975 174.700 -0.058 0.000 1.028 290 T CA -1.598 60.559 62.100 0.096 0.000 1.059 290 T CB 1.380 70.273 68.868 0.043 0.000 0.991 290 T HN -0.090 nan 8.240 nan 0.000 0.531 291 P HA -0.025 nan 4.420 nan 0.000 0.222 291 P C 1.443 178.577 177.300 -0.277 0.000 1.147 291 P CA 1.046 63.759 63.100 -0.645 0.000 0.790 291 P CB -0.088 31.195 31.700 -0.695 0.000 0.780 292 T N -6.273 108.195 114.554 -0.143 0.000 3.060 292 T HA 0.184 4.713 4.350 0.299 0.000 0.249 292 T C 0.944 175.623 174.700 -0.035 0.000 1.079 292 T CA -0.169 61.887 62.100 -0.073 0.000 1.013 292 T CB -0.567 68.274 68.868 -0.046 0.000 0.975 292 T HN -0.154 nan 8.240 nan 0.000 0.518 293 S N 1.698 117.385 115.700 -0.022 0.000 2.576 293 S HA 0.245 4.894 4.470 0.299 0.000 0.272 293 S C 1.229 175.833 174.600 0.007 0.000 1.352 293 S CA -0.414 57.791 58.200 0.007 0.000 1.021 293 S CB 0.674 63.889 63.200 0.024 0.000 0.887 293 S HN 0.392 nan 8.310 nan 0.000 0.542 294 M N 1.980 121.599 119.600 0.032 0.000 2.065 294 M HA -0.137 4.523 4.480 0.299 0.000 0.259 294 M C 1.702 178.030 176.300 0.046 0.000 1.069 294 M CA 1.855 57.178 55.300 0.038 0.000 1.110 294 M CB -0.910 31.730 32.600 0.067 0.000 1.328 294 M HN 0.806 nan 8.290 nan 0.000 0.405 295 Y N 0.392 120.663 120.300 -0.047 0.000 2.081 295 Y HA -0.194 4.541 4.550 0.309 0.000 0.280 295 Y C -0.935 174.969 175.900 0.007 0.000 1.163 295 Y CA 2.597 60.683 58.100 -0.025 0.000 1.135 295 Y CB -1.849 36.560 38.460 -0.085 0.000 0.970 295 Y HN 0.262 nan 8.280 nan 0.000 0.498 296 P HA -0.145 nan 4.420 nan 0.000 0.215 296 P C 1.314 178.641 177.300 0.045 0.000 1.157 296 P CA 2.227 65.357 63.100 0.049 0.000 0.863 296 P CB -0.078 31.693 31.700 0.119 0.000 0.787 297 R N -1.031 119.465 120.500 -0.006 0.000 2.091 297 R HA -0.118 4.401 4.340 0.299 0.000 0.238 297 R C 2.106 178.374 176.300 -0.053 0.000 1.136 297 R CA 1.099 57.187 56.100 -0.019 0.000 0.959 297 R CB -1.347 28.935 30.300 -0.030 0.000 0.856 297 R HN 0.145 nan 8.270 nan 0.000 0.437 298 L N -0.082 121.073 121.223 -0.113 0.000 1.990 298 L HA -0.192 4.327 4.340 0.299 0.000 0.213 298 L C 2.149 178.843 176.870 -0.293 0.000 1.072 298 L CA 1.774 56.478 54.840 -0.226 0.000 0.755 298 L CB -0.854 41.014 42.059 -0.318 0.000 0.889 298 L HN 0.046 nan 8.230 nan 0.000 0.432 299 F N -0.202 119.618 119.950 -0.217 0.000 2.293 299 F HA -0.168 4.344 4.527 -0.024 0.000 0.300 299 F C 2.490 178.250 175.800 -0.066 0.000 1.086 299 F CA 1.239 59.140 58.000 -0.164 0.000 1.375 299 F CB -0.318 38.548 39.000 -0.224 0.000 1.045 299 F HN 0.203 nan 8.300 nan 0.000 0.516 300 E N 0.864 121.131 120.200 0.112 0.000 2.077 300 E HA -0.180 4.350 4.350 0.299 0.000 0.193 300 E C 2.106 178.728 176.600 0.036 0.000 0.989 300 E CA 1.512 57.966 56.400 0.091 0.000 0.800 300 E CB -0.506 29.239 29.700 0.075 0.000 0.746 300 E HN 0.206 nan 8.360 nan 0.000 0.452 301 A N -0.048 122.763 122.820 -0.014 0.000 2.121 301 A HA 0.065 4.565 4.320 0.299 0.000 0.218 301 A C 2.156 179.715 177.584 -0.041 0.000 1.154 301 A CA 1.288 53.303 52.037 -0.037 0.000 0.679 301 A CB -0.780 18.178 19.000 -0.068 0.000 0.795 301 A HN 0.351 nan 8.150 nan 0.000 0.458 302 G N -2.006 106.769 108.800 -0.041 0.000 3.233 302 G HA2 0.394 4.533 3.960 0.299 0.000 0.227 302 G HA3 0.394 4.533 3.960 0.299 0.000 0.227 302 G C 1.022 175.948 174.900 0.044 0.000 1.175 302 G CA 0.398 45.482 45.100 -0.027 0.000 0.781 302 G HN 1.525 nan 8.290 nan 0.000 0.542 303 G N -1.109 107.721 108.800 0.051 0.000 2.136 303 G HA2 -0.214 3.926 3.960 0.299 0.000 0.242 303 G HA3 -0.214 3.926 3.960 0.299 0.000 0.242 303 G C 0.026 174.978 174.900 0.086 0.000 0.989 303 G CA 0.144 45.279 45.100 0.059 0.000 0.682 303 G HN 0.843 nan 8.290 nan 0.000 0.522 304 V N 1.093 121.084 119.914 0.129 0.000 2.304 304 V HA 0.749 5.049 4.120 0.299 0.000 0.278 304 V C 0.881 177.059 176.094 0.141 0.000 1.018 304 V CA -0.576 61.803 62.300 0.132 0.000 0.814 304 V CB 0.865 32.788 31.823 0.167 0.000 1.021 304 V HN 1.099 nan 8.190 nan 0.000 0.440 305 A N 3.186 126.076 122.820 0.117 0.000 2.466 305 A HA 0.250 4.750 4.320 0.299 0.000 0.238 305 A C 0.903 178.621 177.584 0.223 0.000 1.074 305 A CA 0.156 52.285 52.037 0.153 0.000 0.774 305 A CB -0.010 19.055 19.000 0.109 0.000 1.015 305 A HN 0.823 nan 8.150 nan 0.000 0.498 306 Y N 2.569 122.959 120.300 0.150 0.000 2.069 306 Y HA -0.164 4.564 4.550 0.296 0.000 0.278 306 Y C -0.743 175.288 175.900 0.219 0.000 1.175 306 Y CA 2.940 61.174 58.100 0.223 0.000 1.134 306 Y CB -1.323 37.328 38.460 0.319 0.000 0.965 306 Y HN 0.535 nan 8.280 nan 0.000 0.498 307 P HA -0.158 nan 4.420 nan 0.000 0.216 307 P C 1.394 178.689 177.300 -0.007 0.000 1.153 307 P CA 2.170 65.302 63.100 0.053 0.000 0.848 307 P CB 0.007 31.728 31.700 0.034 0.000 0.787 308 E N -0.380 119.835 120.200 0.025 0.000 2.106 308 E HA -0.158 4.372 4.350 0.299 0.000 0.192 308 E C 1.765 178.372 176.600 0.012 0.000 0.984 308 E CA 0.758 57.164 56.400 0.010 0.000 0.806 308 E CB -1.190 28.526 29.700 0.027 0.000 0.750 308 E HN 0.005 nan 8.360 nan 0.000 0.458 309 L N 0.080 121.321 121.223 0.030 0.000 2.046 309 L HA -0.060 4.460 4.340 0.299 0.000 0.208 309 L C 2.073 178.975 176.870 0.054 0.000 1.077 309 L CA 1.637 56.489 54.840 0.021 0.000 0.747 309 L CB -0.474 41.642 42.059 0.095 0.000 0.896 309 L HN 0.257 nan 8.230 nan 0.000 0.432 310 L N -0.820 120.422 121.223 0.032 0.000 2.093 310 L HA -0.170 4.349 4.340 0.299 0.000 0.208 310 L C 2.787 179.724 176.870 0.112 0.000 1.085 310 L CA 1.331 56.203 54.840 0.053 0.000 0.755 310 L CB -0.593 41.452 42.059 -0.023 0.000 0.904 310 L HN 0.317 nan 8.230 nan 0.000 0.435 311 R N 0.625 121.168 120.500 0.072 0.000 2.073 311 R HA -0.168 4.352 4.340 0.299 0.000 0.234 311 R C 2.492 178.898 176.300 0.176 0.000 1.134 311 R CA 1.534 57.728 56.100 0.156 0.000 0.952 311 R CB -0.078 30.214 30.300 -0.012 0.000 0.850 311 R HN 0.272 nan 8.270 nan 0.000 0.433 312 R N 0.250 120.793 120.500 0.072 0.000 2.096 312 R HA -0.111 4.409 4.340 0.299 0.000 0.235 312 R C 2.449 178.758 176.300 0.015 0.000 1.127 312 R CA 1.435 57.557 56.100 0.037 0.000 0.968 312 R CB -0.402 29.892 30.300 -0.010 0.000 0.861 312 R HN 0.275 nan 8.270 nan 0.000 0.440 313 L N 0.204 121.427 121.223 -0.001 0.000 2.042 313 L HA -0.195 4.324 4.340 0.299 0.000 0.210 313 L C 2.353 179.153 176.870 -0.116 0.000 1.076 313 L CA 1.106 55.896 54.840 -0.083 0.000 0.749 313 L CB -0.380 41.582 42.059 -0.161 0.000 0.893 313 L HN 0.054 nan 8.230 nan 0.000 0.432 314 V N -0.725 119.171 119.914 -0.030 0.000 2.358 314 V HA -0.210 4.090 4.120 0.299 0.000 0.246 314 V C 2.486 178.537 176.094 -0.072 0.000 1.047 314 V CA 1.455 63.720 62.300 -0.057 0.000 1.035 314 V CB -0.432 31.400 31.823 0.014 0.000 0.658 314 V HN 0.403 nan 8.190 nan 0.000 0.452 315 E N 0.150 120.351 120.200 0.000 0.000 2.106 315 E HA -0.121 4.409 4.350 0.299 0.000 0.192 315 E C 2.202 178.782 176.600 -0.033 0.000 0.984 315 E CA 0.998 57.394 56.400 -0.008 0.000 0.806 315 E CB -0.325 29.402 29.700 0.045 0.000 0.750 315 E HN 0.510 nan 8.360 nan 0.000 0.458 316 L N 0.429 121.631 121.223 -0.036 0.000 2.083 316 L HA -0.131 4.389 4.340 0.299 0.000 0.209 316 L C 2.421 179.241 176.870 -0.083 0.000 1.083 316 L CA 1.044 55.858 54.840 -0.042 0.000 0.752 316 L CB -0.473 41.569 42.059 -0.029 0.000 0.899 316 L HN 0.049 nan 8.230 nan 0.000 0.433 317 A N -0.178 122.570 122.820 -0.120 0.000 2.019 317 A HA -0.111 4.388 4.320 0.299 0.000 0.219 317 A C 2.037 179.531 177.584 -0.150 0.000 1.164 317 A CA 1.236 53.171 52.037 -0.170 0.000 0.644 317 A CB -0.506 18.386 19.000 -0.180 0.000 0.805 317 A HN 0.434 nan 8.150 nan 0.000 0.449 318 L N 0.032 121.191 121.223 -0.107 0.000 2.611 318 L HA 0.127 4.646 4.340 0.299 0.000 0.229 318 L C 1.002 177.832 176.870 -0.068 0.000 1.137 318 L CA 0.460 55.247 54.840 -0.088 0.000 0.901 318 L CB -0.281 41.731 42.059 -0.078 0.000 1.098 318 L HN 0.559 nan 8.230 nan 0.000 0.456 319 T N 0.000 114.515 114.554 -0.065 0.000 3.816 319 T HA 0.000 4.529 4.350 0.299 0.000 0.228 319 T CA 0.000 62.075 62.100 -0.042 0.000 1.349 319 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 319 T HN 0.000 nan 8.240 nan 0.000 0.658