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 2dzn_1_E DATA FIRST_RESID 2 DATA SEQUENCE SNYPLHQACM ENEFFKVQEL LHSKPSLLLQ KDQDGRIPLH WSVSFQAHEI DATA SEQUENCE TSFLLSKMEN VNLDDYPDDS GWTPFHIACS VGNLEVVKSL YDRPLKPDLN DATA SEQUENCE KITNQGVTCL HLAVGKKWFE VSQFLIENGA SVRIKDKFNQ IPLHRAASVG DATA SEQUENCE SLKLIELLCG LGKSAVNWQD KQGWTPLFHA LAEGHGDAAV LLVEKYGAEY DATA SEQUENCE DLVDNKGAKA EDVALNEQVK KFFLNNV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.535 174.600 -0.108 0.000 1.055 2 S CA 0.000 58.165 58.200 -0.059 0.000 1.107 2 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 3 N N -0.212 118.360 118.700 -0.214 0.000 1.964 3 N HA -0.259 4.482 4.740 0.002 0.000 0.221 3 N C -1.040 174.030 175.510 -0.732 0.000 0.848 3 N CA 2.487 55.228 53.050 -0.516 0.000 3.585 3 N CB -0.655 37.460 38.487 -0.620 0.000 0.745 3 N HN 0.536 nan 8.380 nan 0.000 0.357 4 Y N -0.918 119.349 120.300 -0.055 0.000 2.541 4 Y HA 0.319 4.870 4.550 0.002 0.000 0.350 4 Y C -2.009 173.927 175.900 0.060 0.000 1.075 4 Y CA -1.541 56.549 58.100 -0.016 0.000 1.302 4 Y CB 1.268 39.578 38.460 -0.250 0.000 1.094 4 Y HN 0.013 nan 8.280 nan 0.000 0.579 5 P HA -0.217 nan 4.420 nan 0.000 0.215 5 P C 1.815 179.203 177.300 0.146 0.000 1.157 5 P CA 1.039 64.204 63.100 0.108 0.000 0.868 5 P CB 0.684 32.422 31.700 0.062 0.000 0.788 6 L N -0.090 121.250 121.223 0.196 0.000 2.051 6 L HA -0.208 4.133 4.340 0.002 0.000 0.214 6 L C 2.403 179.332 176.870 0.099 0.000 1.076 6 L CA 2.074 56.999 54.840 0.140 0.000 0.758 6 L CB -1.746 40.385 42.059 0.120 0.000 0.890 6 L HN -0.002 nan 8.230 nan 0.000 0.433 7 H N -1.577 117.538 119.070 0.076 0.000 2.276 7 H HA -0.119 4.439 4.556 0.002 0.000 0.301 7 H C 2.186 177.425 175.328 -0.148 0.000 1.073 7 H CA 1.527 57.574 56.048 -0.002 0.000 1.311 7 H CB -0.521 29.199 29.762 -0.070 0.000 1.379 7 H HN 0.310 nan 8.280 nan 0.000 0.494 8 Q N 0.926 120.724 119.800 -0.003 0.000 2.082 8 Q HA -0.234 4.108 4.340 0.002 0.000 0.211 8 Q C 2.391 178.350 176.000 -0.068 0.000 1.002 8 Q CA 2.104 57.842 55.803 -0.108 0.000 0.868 8 Q CB -0.732 27.979 28.738 -0.046 0.000 0.931 8 Q HN 0.507 nan 8.270 nan 0.000 0.414 9 A N -1.057 121.767 122.820 0.007 0.000 1.978 9 A HA -0.221 4.100 4.320 0.002 0.000 0.220 9 A C 2.413 180.030 177.584 0.056 0.000 1.170 9 A CA 1.635 53.692 52.037 0.034 0.000 0.636 9 A CB -1.018 18.017 19.000 0.059 0.000 0.810 9 A HN 0.615 nan 8.150 nan 0.000 0.448 10 C N -1.202 118.138 119.300 0.068 0.000 2.467 10 C HA 0.041 4.503 4.460 0.002 0.000 0.279 10 C C 2.810 177.889 174.990 0.148 0.000 1.347 10 C CA 1.028 60.130 59.018 0.141 0.000 1.748 10 C CB -1.136 26.723 27.740 0.198 0.000 1.977 10 C HN 0.647 nan 8.230 nan 0.000 0.501 11 M N 0.312 119.923 119.600 0.019 0.000 2.229 11 M HA -0.110 4.371 4.480 0.002 0.000 0.264 11 M C 1.401 177.577 176.300 -0.206 0.000 1.063 11 M CA 1.590 56.823 55.300 -0.111 0.000 1.114 11 M CB -0.433 31.921 32.600 -0.411 0.000 1.387 11 M HN 0.434 nan 8.290 nan 0.000 0.420 12 E N -0.008 120.128 120.200 -0.107 0.000 2.451 12 E HA 0.091 4.442 4.350 0.002 0.000 0.194 12 E C 0.008 176.620 176.600 0.020 0.000 1.027 12 E CA -0.225 56.131 56.400 -0.074 0.000 0.914 12 E CB -0.250 29.410 29.700 -0.067 0.000 1.054 12 E HN 0.434 nan 8.360 nan 0.000 0.461 13 N N 1.758 120.502 118.700 0.073 0.000 2.661 13 N HA -0.244 4.497 4.740 0.002 0.000 0.249 13 N C -0.779 174.817 175.510 0.144 0.000 1.142 13 N CA 0.121 53.244 53.050 0.123 0.000 0.727 13 N CB -0.314 38.239 38.487 0.109 0.000 1.099 13 N HN 0.293 nan 8.380 nan 0.000 0.558 14 E N 0.430 120.706 120.200 0.128 0.000 2.053 14 E HA -0.073 4.279 4.350 0.002 0.000 0.297 14 E C 0.765 177.478 176.600 0.189 0.000 1.173 14 E CA -0.380 56.112 56.400 0.153 0.000 1.219 14 E CB -0.075 29.688 29.700 0.104 0.000 1.103 14 E HN 0.343 nan 8.360 nan 0.000 0.476 15 F N 1.711 121.672 119.950 0.019 0.000 2.091 15 F HA -0.286 4.242 4.527 0.002 0.000 0.299 15 F C 1.263 177.014 175.800 -0.082 0.000 1.103 15 F CA 1.536 59.492 58.000 -0.074 0.000 1.228 15 F CB -0.155 38.717 39.000 -0.213 0.000 0.984 15 F HN 0.340 nan 8.300 nan 0.000 0.477 16 F N 1.094 120.992 119.950 -0.087 0.000 2.043 16 F HA -0.319 4.209 4.527 0.002 0.000 0.297 16 F C 2.430 178.111 175.800 -0.198 0.000 1.118 16 F CA 2.397 60.283 58.000 -0.190 0.000 1.202 16 F CB -1.065 37.904 39.000 -0.051 0.000 0.965 16 F HN -0.071 nan 8.300 nan 0.000 0.482 17 K N 0.013 120.482 120.400 0.115 0.000 2.001 17 K HA -0.203 4.119 4.320 0.002 0.000 0.214 17 K C 1.977 178.581 176.600 0.006 0.000 1.050 17 K CA 1.951 58.269 56.287 0.052 0.000 0.934 17 K CB -1.170 31.365 32.500 0.059 0.000 0.718 17 K HN 0.109 nan 8.250 nan 0.000 0.443 18 V N 1.957 121.863 119.914 -0.014 0.000 2.313 18 V HA -0.341 3.781 4.120 0.002 0.000 0.253 18 V C 2.452 178.562 176.094 0.026 0.000 1.070 18 V CA 1.973 64.284 62.300 0.018 0.000 1.057 18 V CB -0.601 31.259 31.823 0.061 0.000 0.653 18 V HN 0.387 nan 8.190 nan 0.000 0.450 19 Q N -0.885 118.794 119.800 -0.202 0.000 2.083 19 Q HA -0.221 4.120 4.340 0.002 0.000 0.198 19 Q C 2.423 178.453 176.000 0.049 0.000 0.969 19 Q CA 1.742 57.446 55.803 -0.165 0.000 0.838 19 Q CB -0.135 28.256 28.738 -0.578 0.000 0.900 19 Q HN 0.755 nan 8.270 nan 0.000 0.436 20 E N 0.391 120.608 120.200 0.028 0.000 2.106 20 E HA -0.184 4.167 4.350 0.002 0.000 0.192 20 E C 1.867 178.512 176.600 0.074 0.000 0.984 20 E CA 0.673 57.114 56.400 0.068 0.000 0.806 20 E CB 0.059 29.780 29.700 0.034 0.000 0.750 20 E HN 0.297 nan 8.360 nan 0.000 0.458 21 L N 0.160 121.425 121.223 0.070 0.000 2.044 21 L HA -0.137 4.204 4.340 0.002 0.000 0.205 21 L C 2.479 179.406 176.870 0.095 0.000 1.075 21 L CA 0.357 55.239 54.840 0.069 0.000 0.747 21 L CB -0.226 41.874 42.059 0.067 0.000 0.903 21 L HN 0.228 nan 8.230 nan 0.000 0.435 22 L N -0.872 120.424 121.223 0.122 0.000 2.275 22 L HA -0.208 4.133 4.340 0.002 0.000 0.215 22 L C 2.389 179.356 176.870 0.162 0.000 1.119 22 L CA 1.615 56.525 54.840 0.117 0.000 0.790 22 L CB -0.623 41.504 42.059 0.112 0.000 0.919 22 L HN 0.285 nan 8.230 nan 0.000 0.443 23 H N -2.367 116.742 119.070 0.065 0.000 2.415 23 H HA -0.043 4.514 4.556 0.002 0.000 0.297 23 H C 2.110 177.459 175.328 0.036 0.000 1.048 23 H CA 0.868 56.949 56.048 0.055 0.000 1.365 23 H CB 0.546 30.339 29.762 0.052 0.000 1.421 23 H HN 0.289 nan 8.280 nan 0.000 0.533 24 S N 0.194 115.948 115.700 0.090 0.000 2.368 24 S HA -0.025 4.446 4.470 0.002 0.000 0.224 24 S C 0.373 174.997 174.600 0.040 0.000 1.029 24 S CA 1.031 59.230 58.200 -0.002 0.000 0.988 24 S CB 0.111 63.304 63.200 -0.012 0.000 0.838 24 S HN 0.324 nan 8.310 nan 0.000 0.462 25 K N 1.147 121.585 120.400 0.063 0.000 2.723 25 K HA 0.220 4.541 4.320 0.002 0.000 0.229 25 K C -2.696 173.941 176.600 0.062 0.000 1.022 25 K CA -1.410 54.912 56.287 0.058 0.000 1.045 25 K CB 2.056 34.586 32.500 0.050 0.000 1.227 25 K HN -0.003 nan 8.250 nan 0.000 0.516 26 P HA -0.115 nan 4.420 nan 0.000 0.244 26 P C 0.566 177.881 177.300 0.026 0.000 1.211 26 P CA 0.764 63.886 63.100 0.036 0.000 0.760 26 P CB 0.164 31.883 31.700 0.031 0.000 0.961 27 S N -1.795 113.930 115.700 0.041 0.000 2.556 27 S HA 0.065 4.536 4.470 0.002 0.000 0.216 27 S C 1.595 176.233 174.600 0.063 0.000 0.970 27 S CA -0.146 58.082 58.200 0.047 0.000 0.912 27 S CB -0.596 62.634 63.200 0.051 0.000 0.790 27 S HN -0.078 nan 8.310 nan 0.000 0.504 28 L N 0.834 122.097 121.223 0.066 0.000 2.341 28 L HA 0.270 4.611 4.340 0.002 0.000 0.214 28 L C 2.172 179.078 176.870 0.060 0.000 1.115 28 L CA 0.559 55.457 54.840 0.098 0.000 0.820 28 L CB -1.795 40.328 42.059 0.108 0.000 0.944 28 L HN 0.324 nan 8.230 nan 0.000 0.452 29 L N 0.255 121.484 121.223 0.010 0.000 2.040 29 L HA -0.251 4.091 4.340 0.002 0.000 0.228 29 L C 1.737 178.568 176.870 -0.065 0.000 1.092 29 L CA 2.071 56.883 54.840 -0.047 0.000 0.805 29 L CB -0.401 41.618 42.059 -0.067 0.000 0.905 29 L HN 0.225 nan 8.230 nan 0.000 0.443 30 L N -0.881 120.327 121.223 -0.026 0.000 2.928 30 L HA 0.229 4.570 4.340 0.002 0.000 0.246 30 L C 0.460 177.383 176.870 0.089 0.000 1.239 30 L CA -0.304 54.513 54.840 -0.039 0.000 1.035 30 L CB -0.089 41.952 42.059 -0.030 0.000 1.360 30 L HN 0.329 nan 8.230 nan 0.000 0.529 31 Q N 1.707 121.589 119.800 0.137 0.000 2.296 31 Q HA 0.139 4.480 4.340 0.002 0.000 0.262 31 Q C -0.464 175.711 176.000 0.292 0.000 0.981 31 Q CA -0.255 55.684 55.803 0.227 0.000 0.905 31 Q CB 0.845 29.757 28.738 0.290 0.000 1.186 31 Q HN -0.003 nan 8.270 nan 0.000 0.399 32 K N 3.358 123.880 120.400 0.203 0.000 2.249 32 K HA 0.119 4.440 4.320 0.002 0.000 0.280 32 K C -0.424 176.095 176.600 -0.135 0.000 1.033 32 K CA -0.350 56.010 56.287 0.121 0.000 0.946 32 K CB 0.799 33.360 32.500 0.102 0.000 1.005 32 K HN 0.684 nan 8.250 nan 0.000 0.469 33 D N 1.094 121.230 120.400 -0.441 0.000 2.496 33 D HA -0.059 4.582 4.640 0.002 0.000 0.283 33 D C 0.635 176.597 176.300 -0.563 0.000 1.214 33 D CA -0.284 52.898 54.000 -1.364 0.000 1.089 33 D CB 0.214 40.096 40.800 -1.529 0.000 1.141 33 D HN 0.422 nan 8.370 nan 0.000 0.580 34 Q N -0.720 118.841 119.800 -0.397 0.000 2.541 34 Q HA -0.080 4.261 4.340 0.002 0.000 0.215 34 Q C -0.490 175.498 176.000 -0.020 0.000 0.977 34 Q CA 1.067 56.857 55.803 -0.021 0.000 0.934 34 Q CB -0.296 28.507 28.738 0.108 0.000 0.988 34 Q HN 0.465 nan 8.270 nan 0.000 0.521 35 D N -0.111 120.257 120.400 -0.054 0.000 2.540 35 D HA 0.185 4.826 4.640 0.002 0.000 0.229 35 D C 0.365 176.609 176.300 -0.094 0.000 1.250 35 D CA 0.377 54.350 54.000 -0.044 0.000 0.817 35 D CB 0.909 41.703 40.800 -0.010 0.000 1.060 35 D HN 0.425 nan 8.370 nan 0.000 0.508 36 G N 2.269 111.025 108.800 -0.074 0.000 2.153 36 G HA2 -0.326 3.636 3.960 0.002 0.000 0.252 36 G HA3 -0.326 3.636 3.960 0.002 0.000 0.252 36 G C 0.325 175.164 174.900 -0.102 0.000 0.994 36 G CA -0.042 45.029 45.100 -0.049 0.000 0.698 36 G HN 0.247 nan 8.290 nan 0.000 0.521 37 R N 0.059 120.474 120.500 -0.143 0.000 2.368 37 R HA 0.646 4.987 4.340 0.002 0.000 0.302 37 R C 1.222 177.674 176.300 0.253 0.000 1.002 37 R CA -0.374 55.600 56.100 -0.211 0.000 0.929 37 R CB 1.057 31.156 30.300 -0.336 0.000 1.073 37 R HN 0.557 nan 8.270 nan 0.000 0.464 38 I N -0.281 120.540 120.570 0.418 0.000 2.918 38 I HA 0.401 4.572 4.170 0.002 0.000 0.316 38 I C -1.905 174.284 176.117 0.120 0.000 1.001 38 I CA -2.913 58.530 61.300 0.238 0.000 1.142 38 I CB 1.101 39.118 38.000 0.029 0.000 1.356 38 I HN 0.273 nan 8.210 nan 0.000 0.524 39 P HA -0.190 nan 4.420 nan 0.000 0.216 39 P C 1.770 179.116 177.300 0.077 0.000 1.150 39 P CA 1.025 64.058 63.100 -0.111 0.000 0.843 39 P CB 0.025 31.607 31.700 -0.197 0.000 0.787 40 L N -0.976 120.233 121.223 -0.023 0.000 2.129 40 L HA -0.222 4.119 4.340 0.002 0.000 0.212 40 L C 2.249 179.085 176.870 -0.057 0.000 1.087 40 L CA 1.987 56.791 54.840 -0.060 0.000 0.757 40 L CB -1.402 40.558 42.059 -0.165 0.000 0.896 40 L HN 0.140 nan 8.230 nan 0.000 0.434 41 H N -2.108 116.924 119.070 -0.064 0.000 2.353 41 H HA -0.194 4.364 4.556 0.002 0.000 0.300 41 H C 2.024 177.230 175.328 -0.204 0.000 1.090 41 H CA 2.385 58.327 56.048 -0.178 0.000 1.327 41 H CB -0.430 29.118 29.762 -0.356 0.000 1.383 41 H HN 0.498 nan 8.280 nan 0.000 0.508 42 W N 1.238 122.661 121.300 0.205 0.000 2.379 42 W HA -0.176 4.485 4.660 0.002 0.000 0.307 42 W C 3.081 179.722 176.519 0.204 0.000 1.200 42 W CA 1.305 58.780 57.345 0.216 0.000 1.297 42 W CB -0.290 29.296 29.460 0.210 0.000 1.140 42 W HN 0.164 nan 8.180 nan 0.000 0.507 43 S N -0.160 115.744 115.700 0.339 0.000 2.399 43 S HA -0.170 4.302 4.470 0.002 0.000 0.231 43 S C 1.691 176.362 174.600 0.118 0.000 1.022 43 S CA 1.486 59.821 58.200 0.225 0.000 0.983 43 S CB -0.992 62.300 63.200 0.153 0.000 0.803 43 S HN 0.080 nan 8.310 nan 0.000 0.480 44 V N 1.432 121.376 119.914 0.051 0.000 2.488 44 V HA -0.058 4.063 4.120 0.002 0.000 0.246 44 V C 2.952 179.019 176.094 -0.044 0.000 1.046 44 V CA 1.646 63.925 62.300 -0.036 0.000 1.053 44 V CB -0.841 30.951 31.823 -0.053 0.000 0.679 44 V HN 0.663 nan 8.190 nan 0.000 0.458 45 S N -0.136 115.546 115.700 -0.031 0.000 2.356 45 S HA -0.118 4.353 4.470 0.002 0.000 0.223 45 S C 1.231 175.632 174.600 -0.331 0.000 1.032 45 S CA 1.591 59.673 58.200 -0.196 0.000 1.005 45 S CB -0.265 62.778 63.200 -0.262 0.000 0.867 45 S HN 0.532 nan 8.310 nan 0.000 0.449 46 F N 2.367 122.396 119.950 0.131 0.000 2.916 46 F HA 0.430 4.958 4.527 0.002 0.000 0.294 46 F C 0.506 176.361 175.800 0.091 0.000 1.189 46 F CA -0.498 57.577 58.000 0.125 0.000 1.369 46 F CB -0.468 38.629 39.000 0.163 0.000 0.961 46 F HN 0.172 nan 8.300 nan 0.000 0.508 47 Q N 0.501 120.371 119.800 0.116 0.000 2.413 47 Q HA -0.232 4.109 4.340 0.002 0.000 0.364 47 Q C 0.321 176.412 176.000 0.153 0.000 1.359 47 Q CA 0.526 56.360 55.803 0.051 0.000 1.097 47 Q CB -1.139 27.703 28.738 0.173 0.000 1.286 47 Q HN 0.492 nan 8.270 nan 0.000 0.358 48 A N 0.830 123.708 122.820 0.096 0.000 3.095 48 A HA 0.323 4.644 4.320 0.002 0.000 0.301 48 A C 0.388 178.007 177.584 0.059 0.000 1.432 48 A CA -0.484 51.635 52.037 0.136 0.000 1.140 48 A CB 0.018 19.118 19.000 0.165 0.000 1.174 48 A HN 0.511 nan 8.150 nan 0.000 0.546 49 H N 0.324 119.393 119.070 -0.002 0.000 2.357 49 H HA -0.180 4.377 4.556 0.002 0.000 0.296 49 H C 1.783 177.061 175.328 -0.083 0.000 1.108 49 H CA 2.382 58.408 56.048 -0.038 0.000 1.273 49 H CB 0.273 30.000 29.762 -0.057 0.000 1.367 49 H HN 0.705 nan 8.280 nan 0.000 0.498 50 E N -0.101 120.060 120.200 -0.066 0.000 2.106 50 E HA -0.103 4.248 4.350 0.002 0.000 0.192 50 E C 2.174 178.644 176.600 -0.217 0.000 0.984 50 E CA 0.915 57.099 56.400 -0.361 0.000 0.806 50 E CB 0.024 29.232 29.700 -0.821 0.000 0.750 50 E HN 0.487 nan 8.360 nan 0.000 0.458 51 I N 0.627 121.235 120.570 0.062 0.000 2.233 51 I HA -0.201 3.971 4.170 0.002 0.000 0.243 51 I C 2.434 178.715 176.117 0.272 0.000 1.093 51 I CA 0.941 62.473 61.300 0.388 0.000 1.380 51 I CB -0.423 37.783 38.000 0.342 0.000 1.067 51 I HN 0.044 nan 8.210 nan 0.000 0.413 52 T N 0.457 115.083 114.554 0.121 0.000 2.635 52 T HA -0.185 4.166 4.350 0.002 0.000 0.267 52 T C 2.098 176.832 174.700 0.056 0.000 1.040 52 T CA 2.073 64.202 62.100 0.048 0.000 1.156 52 T CB -0.258 68.581 68.868 -0.048 0.000 0.863 52 T HN 0.277 nan 8.240 nan 0.000 0.430 53 S N 0.828 116.568 115.700 0.068 0.000 2.399 53 S HA -0.021 4.451 4.470 0.002 0.000 0.231 53 S C 1.619 176.311 174.600 0.153 0.000 1.022 53 S CA 0.670 58.915 58.200 0.075 0.000 0.983 53 S CB -0.428 62.805 63.200 0.055 0.000 0.803 53 S HN 0.489 nan 8.310 nan 0.000 0.480 54 F N 2.298 122.293 119.950 0.075 0.000 2.206 54 F HA 0.091 4.620 4.527 0.002 0.000 0.298 54 F C 1.652 177.496 175.800 0.073 0.000 1.090 54 F CA 0.879 58.959 58.000 0.133 0.000 1.323 54 F CB -0.457 38.752 39.000 0.349 0.000 1.028 54 F HN 0.089 nan 8.300 nan 0.000 0.492 55 L N -0.470 120.717 121.223 -0.059 0.000 2.072 55 L HA -0.181 4.160 4.340 0.002 0.000 0.205 55 L C 2.470 179.241 176.870 -0.164 0.000 1.079 55 L CA 0.893 55.613 54.840 -0.201 0.000 0.752 55 L CB -0.788 41.223 42.059 -0.080 0.000 0.906 55 L HN 0.133 nan 8.230 nan 0.000 0.436 56 L N -0.079 121.096 121.223 -0.079 0.000 2.265 56 L HA -0.184 4.157 4.340 0.002 0.000 0.215 56 L C 2.793 179.620 176.870 -0.071 0.000 1.117 56 L CA 1.376 56.176 54.840 -0.067 0.000 0.782 56 L CB -0.485 41.556 42.059 -0.031 0.000 0.914 56 L HN 0.433 nan 8.230 nan 0.000 0.441 57 S N -1.134 114.519 115.700 -0.079 0.000 2.414 57 S HA -0.075 4.396 4.470 0.002 0.000 0.227 57 S C 1.818 176.355 174.600 -0.105 0.000 1.022 57 S CA 0.360 58.523 58.200 -0.063 0.000 0.958 57 S CB -0.036 63.158 63.200 -0.011 0.000 0.797 57 S HN 0.265 nan 8.310 nan 0.000 0.493 58 K N 0.739 121.029 120.400 -0.184 0.000 2.426 58 K HA 0.326 4.647 4.320 0.002 0.000 0.193 58 K C 0.527 177.053 176.600 -0.124 0.000 1.028 58 K CA 0.330 56.513 56.287 -0.174 0.000 1.047 58 K CB -0.097 32.243 32.500 -0.266 0.000 0.821 58 K HN 0.527 nan 8.250 nan 0.000 0.513 59 M N 0.579 120.110 119.600 -0.115 0.000 2.959 59 M HA 0.162 4.643 4.480 0.002 0.000 0.337 59 M C 0.275 176.539 176.300 -0.061 0.000 1.220 59 M CA 0.019 55.265 55.300 -0.090 0.000 0.893 59 M CB 0.570 33.102 32.600 -0.113 0.000 1.322 59 M HN -0.049 nan 8.290 nan 0.000 0.519 60 E N 0.813 120.982 120.200 -0.052 0.000 2.371 60 E HA 0.029 4.380 4.350 0.002 0.000 0.194 60 E C 0.220 176.800 176.600 -0.033 0.000 1.012 60 E CA 0.466 56.841 56.400 -0.041 0.000 0.860 60 E CB 0.293 29.971 29.700 -0.036 0.000 0.811 60 E HN 0.484 nan 8.360 nan 0.000 0.502 61 N N 1.072 119.756 118.700 -0.026 0.000 2.914 61 N HA 0.170 4.911 4.740 0.002 0.000 0.304 61 N C -1.232 174.281 175.510 0.006 0.000 1.727 61 N CA 0.120 53.162 53.050 -0.014 0.000 0.986 61 N CB 1.648 40.128 38.487 -0.011 0.000 1.297 61 N HN -0.147 nan 8.380 nan 0.000 0.490 62 V N 0.631 120.551 119.914 0.010 0.000 3.048 62 V HA 0.330 4.452 4.120 0.002 0.000 0.303 62 V C -0.489 175.637 176.094 0.054 0.000 1.214 62 V CA -1.064 61.274 62.300 0.062 0.000 0.984 62 V CB 3.027 34.890 31.823 0.066 0.000 1.054 62 V HN 0.293 nan 8.190 nan 0.000 0.430 63 N N 2.525 121.281 118.700 0.093 0.000 2.408 63 N HA 0.435 5.176 4.740 0.002 0.000 0.280 63 N C 0.653 176.239 175.510 0.128 0.000 1.002 63 N CA -0.463 52.614 53.050 0.045 0.000 0.907 63 N CB 1.930 40.416 38.487 -0.002 0.000 1.161 63 N HN 0.696 nan 8.380 nan 0.000 0.488 64 L N 1.933 123.204 121.223 0.081 0.000 2.201 64 L HA -0.108 4.233 4.340 0.002 0.000 0.212 64 L C 1.016 177.967 176.870 0.134 0.000 1.105 64 L CA 0.832 55.752 54.840 0.133 0.000 0.775 64 L CB -0.132 41.957 42.059 0.050 0.000 0.913 64 L HN 0.473 nan 8.230 nan 0.000 0.440 65 D N 0.070 120.497 120.400 0.046 0.000 2.263 65 D HA -0.161 4.480 4.640 0.002 0.000 0.208 65 D C 1.411 177.716 176.300 0.008 0.000 0.971 65 D CA 0.987 55.006 54.000 0.032 0.000 0.867 65 D CB -0.187 40.607 40.800 -0.009 0.000 0.929 65 D HN 0.256 nan 8.370 nan 0.000 0.492 66 D N -0.887 119.477 120.400 -0.060 0.000 2.363 66 D HA -0.075 4.567 4.640 0.002 0.000 0.226 66 D C -0.168 175.800 176.300 -0.553 0.000 1.020 66 D CA 0.367 54.191 54.000 -0.293 0.000 0.892 66 D CB -0.053 40.504 40.800 -0.404 0.000 0.900 66 D HN 0.336 nan 8.370 nan 0.000 0.531 67 Y N 0.251 120.604 120.300 0.088 0.000 2.562 67 Y HA 0.260 4.811 4.550 0.002 0.000 0.363 67 Y C -2.158 173.897 175.900 0.259 0.000 0.991 67 Y CA -2.116 56.075 58.100 0.152 0.000 1.121 67 Y CB 1.107 39.643 38.460 0.127 0.000 1.159 67 Y HN -0.092 nan 8.280 nan 0.000 0.651 68 P HA 0.229 nan 4.420 nan 0.000 0.293 68 P C -0.613 176.813 177.300 0.210 0.000 1.304 68 P CA -0.110 63.168 63.100 0.296 0.000 0.767 68 P CB 1.934 33.747 31.700 0.188 0.000 1.247 69 D N -1.962 118.501 120.400 0.105 0.000 2.758 69 D HA 0.139 4.780 4.640 0.002 0.000 0.279 69 D C 0.495 176.783 176.300 -0.019 0.000 1.111 69 D CA -0.410 53.552 54.000 -0.063 0.000 1.109 69 D CB -0.696 39.900 40.800 -0.340 0.000 1.428 69 D HN 0.047 nan 8.370 nan 0.000 0.586 70 D N -0.904 119.459 120.400 -0.062 0.000 2.276 70 D HA -0.129 4.512 4.640 0.002 0.000 0.200 70 D C 1.082 177.378 176.300 -0.007 0.000 1.004 70 D CA 1.668 55.648 54.000 -0.033 0.000 0.898 70 D CB -0.012 40.756 40.800 -0.053 0.000 0.906 70 D HN 0.260 nan 8.370 nan 0.000 0.457 71 S N -2.195 113.508 115.700 0.005 0.000 2.539 71 S HA 0.366 4.838 4.470 0.002 0.000 0.221 71 S C 1.361 176.093 174.600 0.220 0.000 0.987 71 S CA 0.298 58.554 58.200 0.094 0.000 0.929 71 S CB 1.363 64.582 63.200 0.030 0.000 0.832 71 S HN 0.391 nan 8.310 nan 0.000 0.492 72 G N 0.941 109.849 108.800 0.180 0.000 2.132 72 G HA2 -0.229 3.732 3.960 0.002 0.000 0.234 72 G HA3 -0.229 3.732 3.960 0.002 0.000 0.234 72 G C -0.369 174.679 174.900 0.247 0.000 0.989 72 G CA -0.417 44.785 45.100 0.170 0.000 0.676 72 G HN 0.399 nan 8.290 nan 0.000 0.522 73 W N 1.834 123.140 121.300 0.009 0.000 2.338 73 W HA 0.605 5.267 4.660 0.002 0.000 0.307 73 W C 1.205 177.939 176.519 0.358 0.000 1.167 73 W CA 0.120 57.522 57.345 0.095 0.000 1.208 73 W CB 0.828 30.301 29.460 0.022 0.000 1.228 73 W HN 0.398 nan 8.180 nan 0.000 0.499 74 T N 0.717 115.719 114.554 0.746 0.000 2.824 74 T HA 0.332 4.684 4.350 0.002 0.000 0.277 74 T C -1.902 172.987 174.700 0.315 0.000 0.975 74 T CA -1.739 60.646 62.100 0.475 0.000 0.966 74 T CB 1.530 70.568 68.868 0.283 0.000 1.054 74 T HN 0.080 nan 8.240 nan 0.000 0.533 75 P HA 0.070 nan 4.420 nan 0.000 0.223 75 P C 0.975 178.330 177.300 0.092 0.000 1.151 75 P CA 0.342 63.389 63.100 -0.088 0.000 0.787 75 P CB -0.101 31.444 31.700 -0.259 0.000 0.788 76 F N -0.626 119.306 119.950 -0.031 0.000 2.325 76 F HA -0.139 4.389 4.527 0.002 0.000 0.299 76 F C 2.264 178.044 175.800 -0.034 0.000 1.090 76 F CA 1.452 59.422 58.000 -0.050 0.000 1.392 76 F CB -0.416 38.528 39.000 -0.094 0.000 1.053 76 F HN 0.026 nan 8.300 nan 0.000 0.521 77 H N -0.007 119.095 119.070 0.053 0.000 2.299 77 H HA -0.079 4.478 4.556 0.002 0.000 0.302 77 H C 2.550 177.889 175.328 0.017 0.000 1.078 77 H CA 2.117 58.111 56.048 -0.091 0.000 1.323 77 H CB -0.644 29.018 29.762 -0.167 0.000 1.381 77 H HN 0.270 nan 8.280 nan 0.000 0.498 78 I N 0.870 121.670 120.570 0.383 0.000 2.151 78 I HA -0.307 3.864 4.170 0.002 0.000 0.243 78 I C 2.887 179.052 176.117 0.079 0.000 1.080 78 I CA 1.160 62.649 61.300 0.315 0.000 1.339 78 I CB -0.414 37.697 38.000 0.185 0.000 1.039 78 I HN 0.165 nan 8.210 nan 0.000 0.409 79 A N 0.063 122.854 122.820 -0.048 0.000 1.865 79 A HA -0.277 4.044 4.320 0.002 0.000 0.217 79 A C 2.444 179.902 177.584 -0.209 0.000 1.191 79 A CA 2.167 54.111 52.037 -0.154 0.000 0.623 79 A CB -1.404 17.476 19.000 -0.200 0.000 0.826 79 A HN 0.575 nan 8.150 nan 0.000 0.444 80 C N -1.078 118.024 119.300 -0.331 0.000 2.410 80 C HA -0.034 4.427 4.460 0.002 0.000 0.281 80 C C 3.298 178.288 174.990 0.001 0.000 1.318 80 C CA 1.374 60.239 59.018 -0.255 0.000 1.776 80 C CB -1.221 26.301 27.740 -0.362 0.000 1.942 80 C HN 0.693 nan 8.230 nan 0.000 0.508 81 S N 0.044 115.792 115.700 0.080 0.000 2.377 81 S HA -0.080 4.392 4.470 0.002 0.000 0.223 81 S C 1.875 176.672 174.600 0.327 0.000 1.030 81 S CA 1.281 59.635 58.200 0.257 0.000 0.970 81 S CB -0.129 63.290 63.200 0.365 0.000 0.830 81 S HN 0.389 nan 8.310 nan 0.000 0.473 82 V N 1.018 121.003 119.914 0.119 0.000 2.392 82 V HA 0.002 4.123 4.120 0.002 0.000 0.249 82 V C 2.080 178.030 176.094 -0.241 0.000 1.059 82 V CA 1.642 63.954 62.300 0.019 0.000 1.051 82 V CB -1.185 30.592 31.823 -0.077 0.000 0.658 82 V HN 0.791 nan 8.190 nan 0.000 0.455 83 G N 0.205 108.696 108.800 -0.515 0.000 2.176 83 G HA2 -0.300 3.662 3.960 0.002 0.000 0.232 83 G HA3 -0.300 3.662 3.960 0.002 0.000 0.232 83 G C 0.145 174.554 174.900 -0.818 0.000 0.986 83 G CA 0.214 44.514 45.100 -1.334 0.000 0.643 83 G HN 0.615 nan 8.290 nan 0.000 0.522 84 N N 0.563 118.986 118.700 -0.462 0.000 2.406 84 N HA 0.456 5.198 4.740 0.002 0.000 0.251 84 N C 1.542 176.910 175.510 -0.237 0.000 1.069 84 N CA -0.529 52.346 53.050 -0.292 0.000 0.947 84 N CB 0.513 38.909 38.487 -0.151 0.000 1.111 84 N HN 0.144 nan 8.380 nan 0.000 0.497 85 L N 3.776 124.867 121.223 -0.220 0.000 2.127 85 L HA -0.117 4.225 4.340 0.002 0.000 0.211 85 L C 1.714 178.452 176.870 -0.219 0.000 1.089 85 L CA 1.770 56.477 54.840 -0.221 0.000 0.757 85 L CB -0.397 41.559 42.059 -0.172 0.000 0.899 85 L HN 0.644 nan 8.230 nan 0.000 0.434 86 E N -0.514 119.603 120.200 -0.138 0.000 2.047 86 E HA -0.146 4.205 4.350 0.002 0.000 0.191 86 E C 2.361 178.906 176.600 -0.091 0.000 0.987 86 E CA 1.549 57.890 56.400 -0.097 0.000 0.799 86 E CB -0.903 28.778 29.700 -0.031 0.000 0.752 86 E HN 0.398 nan 8.360 nan 0.000 0.449 87 V N 1.367 121.230 119.914 -0.084 0.000 2.287 87 V HA -0.227 3.894 4.120 0.002 0.000 0.248 87 V C 2.614 178.659 176.094 -0.082 0.000 1.053 87 V CA 1.471 63.712 62.300 -0.099 0.000 1.027 87 V CB -0.650 31.079 31.823 -0.156 0.000 0.646 87 V HN 0.053 nan 8.190 nan 0.000 0.447 88 V N -0.434 119.397 119.914 -0.139 0.000 2.287 88 V HA -0.309 3.812 4.120 0.002 0.000 0.248 88 V C 2.477 178.538 176.094 -0.056 0.000 1.053 88 V CA 2.181 64.415 62.300 -0.110 0.000 1.027 88 V CB -0.661 31.011 31.823 -0.252 0.000 0.646 88 V HN 0.529 nan 8.190 nan 0.000 0.447 89 K N 0.380 120.618 120.400 -0.270 0.000 2.097 89 K HA -0.166 4.155 4.320 0.002 0.000 0.206 89 K C 2.397 178.993 176.600 -0.007 0.000 1.049 89 K CA 1.728 57.853 56.287 -0.269 0.000 0.933 89 K CB -0.293 32.031 32.500 -0.294 0.000 0.717 89 K HN 0.651 nan 8.250 nan 0.000 0.442 90 S N 0.856 116.553 115.700 -0.004 0.000 2.406 90 S HA -0.045 4.427 4.470 0.002 0.000 0.228 90 S C 1.922 176.558 174.600 0.058 0.000 1.020 90 S CA 0.639 58.853 58.200 0.023 0.000 0.965 90 S CB -0.311 62.890 63.200 0.001 0.000 0.798 90 S HN 0.200 nan 8.310 nan 0.000 0.488 91 L N -0.934 120.360 121.223 0.118 0.000 2.313 91 L HA 0.114 4.455 4.340 0.002 0.000 0.214 91 L C 2.482 179.428 176.870 0.127 0.000 1.119 91 L CA 1.087 56.015 54.840 0.147 0.000 0.809 91 L CB -0.484 41.750 42.059 0.291 0.000 0.933 91 L HN 0.340 nan 8.230 nan 0.000 0.449 92 Y N 1.213 121.548 120.300 0.059 0.000 2.314 92 Y HA -0.078 4.473 4.550 0.002 0.000 0.294 92 Y C 1.406 177.307 175.900 0.001 0.000 1.119 92 Y CA 0.322 58.418 58.100 -0.007 0.000 1.179 92 Y CB 0.220 38.816 38.460 0.227 0.000 1.025 92 Y HN 0.209 nan 8.280 nan 0.000 0.541 93 D N 1.915 122.338 120.400 0.038 0.000 2.453 93 D HA 0.193 4.835 4.640 0.002 0.000 0.223 93 D C -0.476 175.773 176.300 -0.086 0.000 1.183 93 D CA -0.003 53.963 54.000 -0.057 0.000 0.933 93 D CB 0.191 41.021 40.800 0.050 0.000 1.038 93 D HN 0.333 nan 8.370 nan 0.000 0.513 94 R N 2.404 122.809 120.500 -0.160 0.000 2.795 94 R HA 0.327 4.669 4.340 0.002 0.000 0.268 94 R C -1.802 174.418 176.300 -0.133 0.000 1.041 94 R CA -1.394 54.636 56.100 -0.118 0.000 0.927 94 R CB 0.856 31.090 30.300 -0.111 0.000 1.235 94 R HN 0.018 nan 8.270 nan 0.000 0.463 95 P HA -0.071 nan 4.420 nan 0.000 0.214 95 P C -0.135 177.099 177.300 -0.110 0.000 1.163 95 P CA 1.196 64.243 63.100 -0.088 0.000 0.883 95 P CB 0.261 31.925 31.700 -0.060 0.000 0.788 96 L N -0.071 121.086 121.223 -0.111 0.000 2.407 96 L HA 0.198 4.540 4.340 0.002 0.000 0.261 96 L C 0.295 177.058 176.870 -0.177 0.000 1.108 96 L CA -0.613 54.156 54.840 -0.119 0.000 0.995 96 L CB 0.232 42.247 42.059 -0.075 0.000 1.349 96 L HN -0.132 nan 8.230 nan 0.000 0.423 97 K N 3.730 123.975 120.400 -0.259 0.000 2.485 97 K HA 0.122 4.443 4.320 0.002 0.000 0.277 97 K C -2.079 174.350 176.600 -0.285 0.000 0.990 97 K CA -1.258 54.781 56.287 -0.412 0.000 0.994 97 K CB 0.203 32.342 32.500 -0.601 0.000 0.906 97 K HN 0.223 nan 8.250 nan 0.000 0.488 98 P HA -0.014 nan 4.420 nan 0.000 0.275 98 P C -0.859 176.350 177.300 -0.152 0.000 1.228 98 P CA -0.308 62.637 63.100 -0.258 0.000 0.786 98 P CB 0.663 32.071 31.700 -0.487 0.000 0.927 99 D N 2.288 122.635 120.400 -0.089 0.000 2.346 99 D HA 0.009 4.651 4.640 0.002 0.000 0.260 99 D C 1.201 177.494 176.300 -0.011 0.000 1.252 99 D CA 0.024 54.004 54.000 -0.033 0.000 0.895 99 D CB 0.072 40.863 40.800 -0.016 0.000 1.097 99 D HN 0.228 nan 8.370 nan 0.000 0.489 100 L N 3.264 124.495 121.223 0.013 0.000 2.549 100 L HA -0.079 4.262 4.340 0.002 0.000 0.230 100 L C 1.035 177.941 176.870 0.061 0.000 1.162 100 L CA 0.469 55.339 54.840 0.049 0.000 0.834 100 L CB -0.271 41.791 42.059 0.006 0.000 0.947 100 L HN 0.388 nan 8.230 nan 0.000 0.452 101 N N -0.286 118.444 118.700 0.049 0.000 2.187 101 N HA 0.034 4.775 4.740 0.002 0.000 0.212 101 N C 0.316 175.877 175.510 0.085 0.000 1.152 101 N CA 0.043 53.132 53.050 0.065 0.000 0.872 101 N CB 0.449 38.963 38.487 0.046 0.000 1.025 101 N HN 0.203 nan 8.380 nan 0.000 0.514 102 K N 2.368 122.820 120.400 0.087 0.000 2.453 102 K HA 0.046 4.367 4.320 0.002 0.000 0.280 102 K C 0.498 177.217 176.600 0.198 0.000 1.045 102 K CA -0.023 56.333 56.287 0.115 0.000 1.059 102 K CB 0.313 32.871 32.500 0.097 0.000 0.901 102 K HN 0.184 nan 8.250 nan 0.000 0.475 103 I N 0.888 121.524 120.570 0.111 0.000 2.797 103 I HA 0.357 4.529 4.170 0.002 0.000 0.310 103 I C 0.502 176.585 176.117 -0.056 0.000 0.990 103 I CA -0.866 60.449 61.300 0.024 0.000 1.228 103 I CB 1.440 39.429 38.000 -0.019 0.000 1.406 103 I HN 0.615 nan 8.210 nan 0.000 0.534 104 T N -0.391 114.025 114.554 -0.231 0.000 2.888 104 T HA 0.279 4.630 4.350 0.002 0.000 0.283 104 T C 0.807 175.451 174.700 -0.094 0.000 1.013 104 T CA -0.598 61.349 62.100 -0.255 0.000 0.938 104 T CB 0.462 69.059 68.868 -0.451 0.000 1.298 104 T HN 0.640 nan 8.240 nan 0.000 0.580 105 N N 0.368 119.056 118.700 -0.019 0.000 2.520 105 N HA -0.016 4.725 4.740 0.002 0.000 0.185 105 N C 1.122 176.614 175.510 -0.030 0.000 1.068 105 N CA 0.630 53.678 53.050 -0.005 0.000 0.911 105 N CB -0.332 38.175 38.487 0.032 0.000 0.961 105 N HN 0.575 nan 8.380 nan 0.000 0.446 106 Q N -1.320 118.454 119.800 -0.045 0.000 2.179 106 Q HA 0.391 4.733 4.340 0.002 0.000 0.213 106 Q C 0.968 176.889 176.000 -0.132 0.000 0.833 106 Q CA 0.219 55.984 55.803 -0.063 0.000 0.990 106 Q CB 0.524 29.278 28.738 0.027 0.000 1.132 106 Q HN 0.198 nan 8.270 nan 0.000 0.493 107 G N 0.419 109.136 108.800 -0.139 0.000 2.162 107 G HA2 -0.284 3.677 3.960 0.002 0.000 0.260 107 G HA3 -0.284 3.677 3.960 0.002 0.000 0.260 107 G C 0.245 175.007 174.900 -0.231 0.000 0.976 107 G CA 0.316 45.325 45.100 -0.153 0.000 0.655 107 G HN 0.602 nan 8.290 nan 0.000 0.533 108 V N -0.137 119.589 119.914 -0.312 0.000 2.644 108 V HA 0.895 5.016 4.120 0.002 0.000 0.295 108 V C 0.645 176.591 176.094 -0.246 0.000 1.053 108 V CA 0.411 62.409 62.300 -0.503 0.000 0.987 108 V CB 1.393 32.944 31.823 -0.455 0.000 1.006 108 V HN 1.113 nan 8.190 nan 0.000 0.472 109 T N 1.200 115.789 114.554 0.059 0.000 2.897 109 T HA 0.273 4.624 4.350 0.002 0.000 0.278 109 T C 1.129 175.922 174.700 0.155 0.000 0.981 109 T CA 0.187 62.406 62.100 0.198 0.000 0.973 109 T CB 1.009 70.042 68.868 0.275 0.000 1.092 109 T HN 0.833 nan 8.240 nan 0.000 0.543 110 C N 0.136 119.540 119.300 0.174 0.000 2.413 110 C HA -0.030 4.432 4.460 0.002 0.000 0.277 110 C C 2.673 177.689 174.990 0.042 0.000 1.265 110 C CA 0.519 59.583 59.018 0.077 0.000 1.752 110 C CB -1.671 26.078 27.740 0.014 0.000 1.998 110 C HN 0.861 nan 8.230 nan 0.000 0.489 111 L N 0.185 121.438 121.223 0.050 0.000 2.046 111 L HA -0.139 4.202 4.340 0.002 0.000 0.208 111 L C 2.608 179.473 176.870 -0.008 0.000 1.077 111 L CA 1.947 56.781 54.840 -0.010 0.000 0.747 111 L CB -1.080 40.937 42.059 -0.071 0.000 0.896 111 L HN 0.462 nan 8.230 nan 0.000 0.432 112 H N -0.799 118.256 119.070 -0.026 0.000 2.352 112 H HA -0.144 4.413 4.556 0.002 0.000 0.299 112 H C 2.276 177.581 175.328 -0.038 0.000 1.097 112 H CA 2.030 58.061 56.048 -0.029 0.000 1.311 112 H CB -0.098 29.645 29.762 -0.031 0.000 1.377 112 H HN 0.357 nan 8.280 nan 0.000 0.504 113 L N 0.127 121.402 121.223 0.087 0.000 2.056 113 L HA -0.126 4.215 4.340 0.002 0.000 0.207 113 L C 2.958 179.865 176.870 0.060 0.000 1.078 113 L CA 0.968 55.830 54.840 0.036 0.000 0.749 113 L CB -0.401 41.630 42.059 -0.046 0.000 0.901 113 L HN 0.210 nan 8.230 nan 0.000 0.433 114 A N -0.569 122.298 122.820 0.078 0.000 1.897 114 A HA -0.100 4.222 4.320 0.002 0.000 0.215 114 A C 2.332 179.934 177.584 0.029 0.000 1.181 114 A CA 1.342 53.466 52.037 0.145 0.000 0.620 114 A CB -0.748 18.339 19.000 0.146 0.000 0.821 114 A HN 0.153 nan 8.150 nan 0.000 0.443 115 V N 0.043 119.953 119.914 -0.005 0.000 2.407 115 V HA -0.180 3.941 4.120 0.002 0.000 0.248 115 V C 2.769 178.817 176.094 -0.077 0.000 1.055 115 V CA 1.961 64.237 62.300 -0.040 0.000 1.049 115 V CB -1.266 30.521 31.823 -0.060 0.000 0.662 115 V HN 0.616 nan 8.190 nan 0.000 0.455 116 G N -0.310 108.452 108.800 -0.064 0.000 2.432 116 G HA2 -0.180 3.782 3.960 0.002 0.000 0.219 116 G HA3 -0.180 3.782 3.960 0.002 0.000 0.219 116 G C 1.457 176.247 174.900 -0.184 0.000 1.135 116 G CA 0.374 45.425 45.100 -0.081 0.000 0.767 116 G HN 0.418 nan 8.290 nan 0.000 0.550 117 K N 0.306 120.510 120.400 -0.326 0.000 2.404 117 K HA 0.139 4.460 4.320 0.002 0.000 0.194 117 K C 0.524 176.578 176.600 -0.909 0.000 1.023 117 K CA -0.006 55.874 56.287 -0.679 0.000 1.094 117 K CB 0.378 32.258 32.500 -1.033 0.000 0.841 117 K HN 0.339 nan 8.250 nan 0.000 0.523 118 K N -0.360 119.758 120.400 -0.469 0.000 3.192 118 K HA -0.162 4.160 4.320 0.002 0.000 0.278 118 K C -1.033 175.525 176.600 -0.070 0.000 1.164 118 K CA 0.575 56.712 56.287 -0.249 0.000 0.816 118 K CB -2.005 30.354 32.500 -0.235 0.000 1.256 118 K HN 0.271 nan 8.250 nan 0.000 0.497 119 W N 1.251 122.583 121.300 0.053 0.000 2.247 119 W HA 0.225 4.886 4.660 0.002 0.000 0.394 119 W C 1.404 177.964 176.519 0.069 0.000 0.939 119 W CA -1.327 56.051 57.345 0.056 0.000 1.548 119 W CB -0.065 29.403 29.460 0.013 0.000 1.610 119 W HN 0.175 nan 8.180 nan 0.000 0.336 120 F N 2.262 122.346 119.950 0.223 0.000 2.134 120 F HA -0.253 4.275 4.527 0.002 0.000 0.299 120 F C 1.869 177.735 175.800 0.109 0.000 1.097 120 F CA 2.038 60.110 58.000 0.120 0.000 1.264 120 F CB 0.179 39.230 39.000 0.085 0.000 1.001 120 F HN 0.113 nan 8.300 nan 0.000 0.479 121 E N 0.326 120.645 120.200 0.199 0.000 2.038 121 E HA -0.184 4.167 4.350 0.002 0.000 0.195 121 E C 2.336 178.934 176.600 -0.004 0.000 1.000 121 E CA 1.758 58.204 56.400 0.076 0.000 0.803 121 E CB -1.157 28.603 29.700 0.100 0.000 0.750 121 E HN 0.293 nan 8.360 nan 0.000 0.448 122 V N 0.932 120.863 119.914 0.028 0.000 2.287 122 V HA -0.279 3.842 4.120 0.002 0.000 0.248 122 V C 2.214 178.334 176.094 0.043 0.000 1.053 122 V CA 2.100 64.421 62.300 0.035 0.000 1.027 122 V CB -0.623 31.211 31.823 0.019 0.000 0.646 122 V HN 0.230 nan 8.190 nan 0.000 0.447 123 S N -0.859 114.827 115.700 -0.022 0.000 2.368 123 S HA -0.307 4.164 4.470 0.002 0.000 0.225 123 S C 1.984 176.472 174.600 -0.188 0.000 1.030 123 S CA 1.921 60.062 58.200 -0.098 0.000 0.999 123 S CB -0.343 62.784 63.200 -0.122 0.000 0.844 123 S HN 0.704 nan 8.310 nan 0.000 0.459 124 Q N -0.122 119.485 119.800 -0.322 0.000 2.084 124 Q HA -0.155 4.186 4.340 0.002 0.000 0.202 124 Q C 1.952 177.874 176.000 -0.130 0.000 0.978 124 Q CA 1.373 56.985 55.803 -0.317 0.000 0.844 124 Q CB -0.254 28.208 28.738 -0.460 0.000 0.898 124 Q HN 0.538 nan 8.270 nan 0.000 0.426 125 F N 1.063 120.904 119.950 -0.182 0.000 2.069 125 F HA -0.240 4.288 4.527 0.002 0.000 0.298 125 F C 1.748 177.449 175.800 -0.164 0.000 1.113 125 F CA 1.579 59.492 58.000 -0.145 0.000 1.214 125 F CB -0.421 38.505 39.000 -0.122 0.000 0.978 125 F HN 0.071 nan 8.300 nan 0.000 0.474 126 L N -0.032 121.093 121.223 -0.164 0.000 2.043 126 L HA -0.285 4.057 4.340 0.002 0.000 0.212 126 L C 2.547 179.241 176.870 -0.293 0.000 1.075 126 L CA 1.733 56.419 54.840 -0.255 0.000 0.752 126 L CB -0.747 41.274 42.059 -0.064 0.000 0.891 126 L HN 0.243 nan 8.230 nan 0.000 0.432 127 I N -0.633 119.802 120.570 -0.225 0.000 2.286 127 I HA -0.215 3.957 4.170 0.002 0.000 0.245 127 I C 2.303 178.297 176.117 -0.205 0.000 1.104 127 I CA 1.054 62.239 61.300 -0.191 0.000 1.397 127 I CB -0.268 37.635 38.000 -0.162 0.000 1.072 127 I HN 0.269 nan 8.210 nan 0.000 0.417 128 E N 0.730 120.791 120.200 -0.232 0.000 2.401 128 E HA -0.134 4.217 4.350 0.002 0.000 0.199 128 E C 0.807 177.257 176.600 -0.250 0.000 1.023 128 E CA 0.581 56.862 56.400 -0.199 0.000 0.859 128 E CB -0.202 29.402 29.700 -0.159 0.000 0.780 128 E HN 0.528 nan 8.360 nan 0.000 0.523 129 N N -0.369 118.104 118.700 -0.379 0.000 2.238 129 N HA 0.052 4.793 4.740 0.002 0.000 0.222 129 N C 0.743 176.121 175.510 -0.220 0.000 1.133 129 N CA 0.606 53.436 53.050 -0.367 0.000 0.854 129 N CB 1.616 39.670 38.487 -0.723 0.000 1.041 129 N HN 0.256 nan 8.380 nan 0.000 0.510 130 G N 0.525 109.223 108.800 -0.171 0.000 2.176 130 G HA2 -0.257 3.704 3.960 0.002 0.000 0.232 130 G HA3 -0.257 3.704 3.960 0.002 0.000 0.232 130 G C 0.308 175.153 174.900 -0.092 0.000 0.986 130 G CA 0.001 45.038 45.100 -0.106 0.000 0.643 130 G HN 0.515 nan 8.290 nan 0.000 0.522 131 A N 0.529 123.278 122.820 -0.119 0.000 2.546 131 A HA 0.611 4.932 4.320 0.002 0.000 0.243 131 A C 1.010 178.554 177.584 -0.067 0.000 1.063 131 A CA 1.309 53.299 52.037 -0.079 0.000 0.757 131 A CB 0.395 19.344 19.000 -0.087 0.000 0.991 131 A HN 1.778 nan 8.150 nan 0.000 0.503 132 S N 0.922 116.599 115.700 -0.037 0.000 2.576 132 S HA 0.252 4.723 4.470 0.002 0.000 0.276 132 S C 0.924 175.488 174.600 -0.061 0.000 1.339 132 S CA -0.023 58.157 58.200 -0.034 0.000 1.039 132 S CB 0.673 63.876 63.200 0.004 0.000 0.902 132 S HN 1.724 nan 8.310 nan 0.000 0.516 133 V N 2.764 122.627 119.914 -0.085 0.000 3.578 133 V HA 0.477 4.598 4.120 0.002 0.000 0.290 133 V C 1.021 177.036 176.094 -0.131 0.000 1.376 133 V CA 0.026 62.245 62.300 -0.135 0.000 1.083 133 V CB -0.550 31.177 31.823 -0.161 0.000 0.911 133 V HN 0.824 nan 8.190 nan 0.000 0.433 134 R N 0.436 120.907 120.500 -0.048 0.000 2.546 134 R HA 0.445 4.786 4.340 0.002 0.000 0.320 134 R C -0.239 176.182 176.300 0.203 0.000 1.021 134 R CA -0.434 55.696 56.100 0.050 0.000 1.088 134 R CB 0.545 30.900 30.300 0.092 0.000 1.278 134 R HN 0.319 nan 8.270 nan 0.000 0.557 135 I N 2.386 123.038 120.570 0.137 0.000 2.533 135 I HA 0.032 4.204 4.170 0.002 0.000 0.284 135 I C 0.448 176.739 176.117 0.291 0.000 1.109 135 I CA 0.175 61.594 61.300 0.199 0.000 1.412 135 I CB 0.433 38.553 38.000 0.200 0.000 1.396 135 I HN -0.093 nan 8.210 nan 0.000 0.543 136 K N 5.343 125.880 120.400 0.228 0.000 2.211 136 K HA 0.196 4.517 4.320 0.002 0.000 0.275 136 K C -0.116 176.535 176.600 0.085 0.000 1.024 136 K CA -0.701 55.703 56.287 0.195 0.000 0.887 136 K CB 1.196 33.771 32.500 0.126 0.000 1.084 136 K HN 0.528 nan 8.250 nan 0.000 0.463 137 D N 2.025 122.449 120.400 0.040 0.000 2.425 137 D HA 0.042 4.684 4.640 0.002 0.000 0.274 137 D C 0.723 176.928 176.300 -0.157 0.000 1.242 137 D CA -0.381 53.553 54.000 -0.111 0.000 1.060 137 D CB 0.504 41.177 40.800 -0.211 0.000 1.112 137 D HN 0.048 nan 8.370 nan 0.000 0.561 138 K N -0.915 119.303 120.400 -0.304 0.000 2.360 138 K HA -0.055 4.267 4.320 0.002 0.000 0.201 138 K C 0.923 177.038 176.600 -0.809 0.000 1.046 138 K CA 0.735 56.671 56.287 -0.585 0.000 0.940 138 K CB -0.493 31.516 32.500 -0.819 0.000 0.748 138 K HN 0.447 nan 8.250 nan 0.000 0.465 139 F N 0.329 120.231 119.950 -0.080 0.000 2.668 139 F HA 0.213 4.741 4.527 0.002 0.000 0.301 139 F C 0.012 175.753 175.800 -0.098 0.000 1.106 139 F CA -0.778 57.170 58.000 -0.086 0.000 1.289 139 F CB -0.229 38.718 39.000 -0.087 0.000 1.006 139 F HN -0.067 nan 8.300 nan 0.000 0.535 140 N N 1.186 119.881 118.700 -0.009 0.000 2.747 140 N HA -0.228 4.513 4.740 0.002 0.000 0.249 140 N C -0.487 174.995 175.510 -0.046 0.000 1.107 140 N CA 0.646 53.691 53.050 -0.008 0.000 0.707 140 N CB -1.420 37.054 38.487 -0.022 0.000 1.054 140 N HN 0.485 nan 8.380 nan 0.000 0.555 141 Q N -0.008 119.763 119.800 -0.048 0.000 2.282 141 Q HA 0.672 5.013 4.340 0.002 0.000 0.260 141 Q C 0.651 176.788 176.000 0.229 0.000 0.964 141 Q CA -0.788 54.878 55.803 -0.228 0.000 0.880 141 Q CB 1.831 30.462 28.738 -0.178 0.000 1.286 141 Q HN 0.503 nan 8.270 nan 0.000 0.445 142 I N -1.248 119.572 120.570 0.416 0.000 2.947 142 I HA 0.485 4.656 4.170 0.002 0.000 0.314 142 I C -2.085 174.058 176.117 0.044 0.000 1.028 142 I CA -2.920 58.528 61.300 0.248 0.000 1.077 142 I CB 1.061 39.172 38.000 0.185 0.000 1.274 142 I HN 0.331 nan 8.210 nan 0.000 0.485 143 P HA -0.193 nan 4.420 nan 0.000 0.217 143 P C 1.727 178.959 177.300 -0.113 0.000 1.151 143 P CA 1.091 64.026 63.100 -0.275 0.000 0.849 143 P CB 0.056 31.555 31.700 -0.334 0.000 0.787 144 L N -1.313 119.834 121.223 -0.126 0.000 2.127 144 L HA -0.204 4.138 4.340 0.002 0.000 0.211 144 L C 2.013 178.802 176.870 -0.135 0.000 1.089 144 L CA 2.007 56.753 54.840 -0.156 0.000 0.757 144 L CB -1.292 40.624 42.059 -0.238 0.000 0.899 144 L HN 0.071 nan 8.230 nan 0.000 0.434 145 H N -0.932 118.098 119.070 -0.067 0.000 2.353 145 H HA -0.076 4.481 4.556 0.002 0.000 0.300 145 H C 2.365 177.597 175.328 -0.159 0.000 1.090 145 H CA 1.997 57.977 56.048 -0.113 0.000 1.327 145 H CB -0.014 29.658 29.762 -0.149 0.000 1.383 145 H HN 0.275 nan 8.280 nan 0.000 0.508 146 R N 0.019 120.529 120.500 0.017 0.000 2.090 146 R HA 0.026 4.367 4.340 0.002 0.000 0.228 146 R C 2.532 178.816 176.300 -0.025 0.000 1.110 146 R CA 0.881 56.976 56.100 -0.008 0.000 0.973 146 R CB -0.136 30.175 30.300 0.018 0.000 0.869 146 R HN 0.282 nan 8.270 nan 0.000 0.440 147 A N 1.310 124.105 122.820 -0.043 0.000 1.902 147 A HA -0.140 4.181 4.320 0.002 0.000 0.217 147 A C 2.359 179.911 177.584 -0.053 0.000 1.181 147 A CA 1.798 53.801 52.037 -0.057 0.000 0.623 147 A CB -0.737 18.223 19.000 -0.067 0.000 0.818 147 A HN 0.393 nan 8.150 nan 0.000 0.443 148 A N -0.982 121.822 122.820 -0.025 0.000 1.898 148 A HA -0.069 4.253 4.320 0.002 0.000 0.216 148 A C 2.476 180.106 177.584 0.078 0.000 1.181 148 A CA 2.078 54.128 52.037 0.021 0.000 0.620 148 A CB -0.919 18.113 19.000 0.053 0.000 0.819 148 A HN 0.580 nan 8.150 nan 0.000 0.442 149 S N -0.220 115.543 115.700 0.106 0.000 2.382 149 S HA -0.126 4.345 4.470 0.002 0.000 0.228 149 S C 1.722 176.408 174.600 0.144 0.000 1.027 149 S CA 1.863 60.179 58.200 0.194 0.000 0.991 149 S CB -0.560 62.737 63.200 0.162 0.000 0.823 149 S HN 0.948 nan 8.310 nan 0.000 0.469 150 V N -1.495 118.410 119.914 -0.014 0.000 3.649 150 V HA 0.519 4.640 4.120 0.002 0.000 0.275 150 V C 1.371 177.180 176.094 -0.474 0.000 1.281 150 V CA 0.431 62.669 62.300 -0.103 0.000 1.143 150 V CB -1.008 30.759 31.823 -0.094 0.000 0.892 150 V HN 0.615 nan 8.190 nan 0.000 0.441 151 G N 0.673 109.097 108.800 -0.627 0.000 2.198 151 G HA2 -0.293 3.668 3.960 0.002 0.000 0.260 151 G HA3 -0.293 3.668 3.960 0.002 0.000 0.260 151 G C 0.292 174.980 174.900 -0.354 0.000 1.025 151 G CA 0.578 45.184 45.100 -0.823 0.000 0.769 151 G HN 1.026 nan 8.290 nan 0.000 0.507 152 S N 0.301 115.880 115.700 -0.201 0.000 2.416 152 S HA 0.447 4.918 4.470 0.002 0.000 0.302 152 S C 1.953 176.527 174.600 -0.043 0.000 1.120 152 S CA -0.733 57.406 58.200 -0.102 0.000 1.067 152 S CB 0.068 63.230 63.200 -0.062 0.000 1.057 152 S HN 0.272 nan 8.310 nan 0.000 0.518 153 L N 5.817 127.022 121.223 -0.031 0.000 2.012 153 L HA -0.090 4.251 4.340 0.002 0.000 0.210 153 L C 2.297 179.188 176.870 0.034 0.000 1.073 153 L CA 1.937 56.785 54.840 0.014 0.000 0.748 153 L CB -1.352 40.715 42.059 0.013 0.000 0.891 153 L HN 0.643 nan 8.230 nan 0.000 0.431 154 K N -0.458 119.949 120.400 0.012 0.000 2.097 154 K HA -0.138 4.183 4.320 0.002 0.000 0.206 154 K C 2.198 178.912 176.600 0.191 0.000 1.049 154 K CA 0.937 57.247 56.287 0.037 0.000 0.933 154 K CB -0.198 32.215 32.500 -0.145 0.000 0.717 154 K HN 0.228 nan 8.250 nan 0.000 0.442 155 L N 0.650 121.967 121.223 0.157 0.000 2.109 155 L HA -0.127 4.214 4.340 0.002 0.000 0.207 155 L C 2.293 179.175 176.870 0.020 0.000 1.086 155 L CA 0.901 55.816 54.840 0.125 0.000 0.760 155 L CB -0.268 41.829 42.059 0.063 0.000 0.910 155 L HN 0.173 nan 8.230 nan 0.000 0.437 156 I N -0.241 120.328 120.570 -0.003 0.000 2.226 156 I HA -0.286 3.885 4.170 0.002 0.000 0.245 156 I C 2.402 178.446 176.117 -0.122 0.000 1.100 156 I CA 1.381 62.642 61.300 -0.066 0.000 1.374 156 I CB -0.182 37.815 38.000 -0.005 0.000 1.057 156 I HN 0.292 nan 8.210 nan 0.000 0.413 157 E N 0.448 120.657 120.200 0.015 0.000 2.047 157 E HA -0.256 4.096 4.350 0.002 0.000 0.191 157 E C 2.106 178.705 176.600 -0.003 0.000 0.987 157 E CA 1.099 57.534 56.400 0.058 0.000 0.799 157 E CB -0.167 29.634 29.700 0.168 0.000 0.752 157 E HN 0.265 nan 8.360 nan 0.000 0.449 158 L N 1.064 122.324 121.223 0.062 0.000 2.012 158 L HA -0.201 4.140 4.340 0.002 0.000 0.210 158 L C 2.022 178.840 176.870 -0.087 0.000 1.073 158 L CA 1.654 56.511 54.840 0.027 0.000 0.748 158 L CB -0.309 41.772 42.059 0.035 0.000 0.891 158 L HN 0.122 nan 8.230 nan 0.000 0.431 159 L N -1.791 119.352 121.223 -0.134 0.000 2.109 159 L HA -0.223 4.119 4.340 0.002 0.000 0.207 159 L C 2.423 179.140 176.870 -0.255 0.000 1.086 159 L CA 1.220 55.947 54.840 -0.188 0.000 0.760 159 L CB -0.538 41.406 42.059 -0.192 0.000 0.910 159 L HN 0.372 nan 8.230 nan 0.000 0.437 160 C N -0.843 118.222 119.300 -0.392 0.000 2.512 160 C HA 0.138 4.599 4.460 0.002 0.000 0.276 160 C C 2.487 177.263 174.990 -0.355 0.000 1.368 160 C CA 0.256 58.931 59.018 -0.572 0.000 1.755 160 C CB -1.023 25.895 27.740 -1.370 0.000 2.008 160 C HN 0.641 nan 8.230 nan 0.000 0.511 161 G N 0.116 108.797 108.800 -0.198 0.000 2.632 161 G HA2 0.043 4.005 3.960 0.002 0.000 0.220 161 G HA3 0.043 4.005 3.960 0.002 0.000 0.220 161 G C 1.444 176.331 174.900 -0.023 0.000 1.439 161 G CA 0.056 45.160 45.100 0.005 0.000 0.934 161 G HN 0.278 nan 8.290 nan 0.000 0.536 162 L N 1.409 122.620 121.223 -0.020 0.000 2.043 162 L HA -0.053 4.288 4.340 0.002 0.000 0.212 162 L C 2.654 179.486 176.870 -0.063 0.000 1.075 162 L CA 2.532 57.353 54.840 -0.031 0.000 0.752 162 L CB -1.204 40.838 42.059 -0.029 0.000 0.891 162 L HN 0.347 nan 8.230 nan 0.000 0.432 163 G N -1.093 107.650 108.800 -0.095 0.000 2.650 163 G HA2 -0.174 3.787 3.960 0.002 0.000 0.214 163 G HA3 -0.174 3.787 3.960 0.002 0.000 0.214 163 G C 0.828 175.656 174.900 -0.120 0.000 1.136 163 G CA -0.038 44.994 45.100 -0.115 0.000 0.789 163 G HN 0.355 nan 8.290 nan 0.000 0.536 164 K N 0.363 120.693 120.400 -0.116 0.000 3.012 164 K HA -0.180 4.142 4.320 0.002 0.000 0.259 164 K C 0.762 177.268 176.600 -0.157 0.000 0.989 164 K CA 0.816 57.038 56.287 -0.108 0.000 0.728 164 K CB -2.001 30.461 32.500 -0.063 0.000 1.260 164 K HN 0.469 nan 8.250 nan 0.000 0.480 165 S N -0.373 115.196 115.700 -0.218 0.000 2.566 165 S HA 0.349 4.820 4.470 0.002 0.000 0.280 165 S C 0.587 174.981 174.600 -0.343 0.000 1.343 165 S CA 0.153 58.178 58.200 -0.292 0.000 1.036 165 S CB 0.636 63.651 63.200 -0.309 0.000 0.866 165 S HN 0.416 nan 8.310 nan 0.000 0.526 166 A N 2.338 124.833 122.820 -0.542 0.000 2.351 166 A HA 0.471 4.793 4.320 0.002 0.000 0.257 166 A C 1.087 178.355 177.584 -0.526 0.000 1.087 166 A CA -0.056 51.599 52.037 -0.638 0.000 0.798 166 A CB 0.331 18.478 19.000 -1.421 0.000 1.033 166 A HN 1.623 nan 8.150 nan 0.000 0.488 167 V N -1.589 118.142 119.914 -0.306 0.000 3.548 167 V HA 0.224 4.345 4.120 0.002 0.000 0.279 167 V C 0.473 176.539 176.094 -0.048 0.000 1.446 167 V CA 0.895 63.094 62.300 -0.169 0.000 1.023 167 V CB -0.778 31.015 31.823 -0.051 0.000 0.820 167 V HN 0.742 nan 8.190 nan 0.000 0.438 168 N N -0.316 118.403 118.700 0.032 0.000 2.275 168 N HA 0.219 4.960 4.740 0.002 0.000 0.236 168 N C -0.637 175.099 175.510 0.376 0.000 1.154 168 N CA -0.466 52.699 53.050 0.191 0.000 0.866 168 N CB 0.206 38.809 38.487 0.193 0.000 1.093 168 N HN 0.464 nan 8.380 nan 0.000 0.515 169 W N 2.195 123.553 121.300 0.097 0.000 2.266 169 W HA 0.277 4.938 4.660 0.002 0.000 0.317 169 W C 0.444 177.106 176.519 0.238 0.000 1.310 169 W CA -0.945 56.490 57.345 0.151 0.000 1.207 169 W CB 0.062 29.630 29.460 0.180 0.000 1.199 169 W HN 0.031 nan 8.180 nan 0.000 0.544 170 Q N 2.221 122.240 119.800 0.366 0.000 2.245 170 Q HA 0.197 4.538 4.340 0.002 0.000 0.256 170 Q C 0.207 176.327 176.000 0.200 0.000 0.942 170 Q CA -0.833 55.126 55.803 0.260 0.000 0.896 170 Q CB 1.702 30.504 28.738 0.107 0.000 1.272 170 Q HN 0.405 nan 8.270 nan 0.000 0.442 171 D N 1.115 121.613 120.400 0.165 0.000 2.478 171 D HA 0.069 4.710 4.640 0.002 0.000 0.274 171 D C 0.615 176.920 176.300 0.008 0.000 1.234 171 D CA -0.524 53.493 54.000 0.027 0.000 1.069 171 D CB 0.584 41.359 40.800 -0.043 0.000 1.113 171 D HN 0.125 nan 8.370 nan 0.000 0.571 172 K N -1.031 119.368 120.400 -0.002 0.000 2.218 172 K HA -0.169 4.152 4.320 0.002 0.000 0.205 172 K C 1.687 178.247 176.600 -0.067 0.000 1.046 172 K CA 1.259 57.534 56.287 -0.019 0.000 0.933 172 K CB -0.236 32.277 32.500 0.022 0.000 0.728 172 K HN 0.396 nan 8.250 nan 0.000 0.454 173 Q N -0.986 118.729 119.800 -0.141 0.000 2.425 173 Q HA 0.106 4.447 4.340 0.002 0.000 0.204 173 Q C 0.755 176.664 176.000 -0.152 0.000 0.933 173 Q CA 0.732 56.377 55.803 -0.262 0.000 0.939 173 Q CB 0.598 28.930 28.738 -0.677 0.000 1.044 173 Q HN 0.492 nan 8.270 nan 0.000 0.513 174 G N -1.190 107.576 108.800 -0.058 0.000 2.141 174 G HA2 -0.193 3.768 3.960 0.002 0.000 0.231 174 G HA3 -0.193 3.768 3.960 0.002 0.000 0.231 174 G C -0.762 174.076 174.900 -0.104 0.000 0.984 174 G CA -0.257 44.828 45.100 -0.024 0.000 0.660 174 G HN 0.146 nan 8.290 nan 0.000 0.525 175 W N 2.315 123.384 121.300 -0.385 0.000 2.331 175 W HA 0.625 5.286 4.660 0.002 0.000 0.306 175 W C 1.199 177.670 176.519 -0.079 0.000 1.162 175 W CA -0.285 56.699 57.345 -0.602 0.000 1.232 175 W CB 0.637 29.905 29.460 -0.319 0.000 1.235 175 W HN 0.394 nan 8.180 nan 0.000 0.479 176 T N 1.147 115.740 114.554 0.064 0.000 2.824 176 T HA 0.280 4.632 4.350 0.002 0.000 0.277 176 T C -1.772 173.140 174.700 0.353 0.000 0.975 176 T CA -1.586 60.693 62.100 0.298 0.000 0.966 176 T CB 1.403 70.439 68.868 0.279 0.000 1.054 176 T HN 0.053 nan 8.240 nan 0.000 0.533 177 P HA -0.051 nan 4.420 nan 0.000 0.218 177 P C 1.696 179.107 177.300 0.185 0.000 1.148 177 P CA 0.321 63.434 63.100 0.022 0.000 0.822 177 P CB -0.104 31.459 31.700 -0.229 0.000 0.784 178 L N -1.577 119.746 121.223 0.168 0.000 2.127 178 L HA -0.143 4.199 4.340 0.002 0.000 0.211 178 L C 2.063 178.931 176.870 -0.003 0.000 1.089 178 L CA 1.778 56.673 54.840 0.092 0.000 0.757 178 L CB -1.321 40.797 42.059 0.098 0.000 0.899 178 L HN -0.116 nan 8.230 nan 0.000 0.434 179 F N -1.004 118.827 119.950 -0.198 0.000 2.134 179 F HA -0.223 4.305 4.527 0.002 0.000 0.299 179 F C 2.589 178.062 175.800 -0.545 0.000 1.097 179 F CA 1.512 59.171 58.000 -0.569 0.000 1.264 179 F CB -0.422 37.972 39.000 -1.009 0.000 1.001 179 F HN 0.236 nan 8.300 nan 0.000 0.479 180 H N -0.500 118.624 119.070 0.090 0.000 2.387 180 H HA -0.088 4.469 4.556 0.002 0.000 0.299 180 H C 2.320 177.703 175.328 0.092 0.000 1.090 180 H CA 1.228 57.384 56.048 0.181 0.000 1.332 180 H CB -0.444 29.497 29.762 0.299 0.000 1.386 180 H HN 0.310 nan 8.280 nan 0.000 0.516 181 A N 1.271 124.191 122.820 0.166 0.000 1.858 181 A HA -0.115 4.206 4.320 0.002 0.000 0.216 181 A C 2.684 180.275 177.584 0.012 0.000 1.190 181 A CA 1.026 53.146 52.037 0.138 0.000 0.617 181 A CB -0.889 18.165 19.000 0.090 0.000 0.827 181 A HN 0.247 nan 8.150 nan 0.000 0.443 182 L N -0.782 120.341 121.223 -0.167 0.000 2.046 182 L HA -0.188 4.153 4.340 0.002 0.000 0.208 182 L C 3.090 179.836 176.870 -0.207 0.000 1.077 182 L CA 1.021 55.704 54.840 -0.261 0.000 0.747 182 L CB -0.543 41.228 42.059 -0.480 0.000 0.896 182 L HN 0.450 nan 8.230 nan 0.000 0.432 183 A N -0.562 122.131 122.820 -0.213 0.000 1.933 183 A HA -0.166 4.155 4.320 0.002 0.000 0.218 183 A C 2.033 179.592 177.584 -0.041 0.000 1.175 183 A CA 1.401 53.361 52.037 -0.128 0.000 0.628 183 A CB -0.242 18.686 19.000 -0.119 0.000 0.814 183 A HN 0.344 nan 8.150 nan 0.000 0.444 184 E N -1.315 118.872 120.200 -0.021 0.000 2.479 184 E HA 0.211 4.563 4.350 0.002 0.000 0.193 184 E C 1.029 177.422 176.600 -0.346 0.000 1.049 184 E CA 0.611 56.971 56.400 -0.067 0.000 0.870 184 E CB -0.012 29.752 29.700 0.107 0.000 0.944 184 E HN 0.790 nan 8.360 nan 0.000 0.492 185 G N 1.760 110.381 108.800 -0.297 0.000 2.132 185 G HA2 -0.258 3.703 3.960 0.002 0.000 0.234 185 G HA3 -0.258 3.703 3.960 0.002 0.000 0.234 185 G C -0.170 174.493 174.900 -0.395 0.000 0.989 185 G CA -0.022 44.877 45.100 -0.335 0.000 0.676 185 G HN 0.428 nan 8.290 nan 0.000 0.522 186 H N 0.046 119.103 119.070 -0.021 0.000 2.638 186 H HA 0.470 5.027 4.556 0.002 0.000 0.242 186 H C 1.763 177.108 175.328 0.029 0.000 1.610 186 H CA 0.137 56.180 56.048 -0.008 0.000 1.275 186 H CB 0.831 30.597 29.762 0.006 0.000 1.583 186 H HN 0.242 nan 8.280 nan 0.000 0.556 187 G N 1.567 110.441 108.800 0.124 0.000 2.432 187 G HA2 -0.279 3.682 3.960 0.002 0.000 0.219 187 G HA3 -0.279 3.682 3.960 0.002 0.000 0.219 187 G C 1.040 176.206 174.900 0.443 0.000 1.135 187 G CA 0.756 46.046 45.100 0.317 0.000 0.767 187 G HN 0.465 nan 8.290 nan 0.000 0.550 188 D N 0.859 121.410 120.400 0.252 0.000 2.097 188 D HA 0.052 4.694 4.640 0.002 0.000 0.195 188 D C 2.793 179.217 176.300 0.207 0.000 0.989 188 D CA 1.330 55.481 54.000 0.253 0.000 0.827 188 D CB -0.204 40.656 40.800 0.101 0.000 0.966 188 D HN 0.314 nan 8.370 nan 0.000 0.456 189 A N 0.906 123.823 122.820 0.163 0.000 1.902 189 A HA -0.039 4.282 4.320 0.002 0.000 0.217 189 A C 2.263 179.942 177.584 0.157 0.000 1.181 189 A CA 2.010 54.124 52.037 0.128 0.000 0.623 189 A CB -1.013 18.033 19.000 0.076 0.000 0.818 189 A HN 0.235 nan 8.150 nan 0.000 0.443 190 A N -0.461 122.463 122.820 0.174 0.000 1.865 190 A HA -0.069 4.253 4.320 0.002 0.000 0.217 190 A C 2.244 180.010 177.584 0.305 0.000 1.191 190 A CA 2.002 54.139 52.037 0.167 0.000 0.623 190 A CB -1.116 17.898 19.000 0.023 0.000 0.826 190 A HN 0.448 nan 8.150 nan 0.000 0.444 191 V N -0.238 119.868 119.914 0.321 0.000 2.332 191 V HA -0.252 3.869 4.120 0.002 0.000 0.248 191 V C 2.509 178.677 176.094 0.124 0.000 1.055 191 V CA 2.019 64.430 62.300 0.186 0.000 1.038 191 V CB -0.893 31.002 31.823 0.120 0.000 0.651 191 V HN 0.603 nan 8.190 nan 0.000 0.450 192 L N -0.290 121.018 121.223 0.141 0.000 1.989 192 L HA -0.167 4.174 4.340 0.002 0.000 0.211 192 L C 2.243 179.209 176.870 0.160 0.000 1.071 192 L CA 1.897 56.807 54.840 0.116 0.000 0.749 192 L CB -0.591 41.555 42.059 0.145 0.000 0.890 192 L HN 0.196 nan 8.230 nan 0.000 0.431 193 L N -1.585 119.769 121.223 0.218 0.000 2.013 193 L HA -0.272 4.069 4.340 0.002 0.000 0.212 193 L C 2.408 179.406 176.870 0.213 0.000 1.073 193 L CA 1.537 56.532 54.840 0.258 0.000 0.753 193 L CB -0.709 41.461 42.059 0.184 0.000 0.890 193 L HN 0.161 nan 8.230 nan 0.000 0.432 194 V N -0.792 119.238 119.914 0.193 0.000 2.323 194 V HA -0.197 3.924 4.120 0.002 0.000 0.244 194 V C 2.337 178.479 176.094 0.079 0.000 1.041 194 V CA 1.606 64.013 62.300 0.178 0.000 1.025 194 V CB -0.357 31.608 31.823 0.237 0.000 0.656 194 V HN 0.424 nan 8.190 nan 0.000 0.451 195 E N -0.273 119.935 120.200 0.012 0.000 2.158 195 E HA -0.158 4.193 4.350 0.002 0.000 0.191 195 E C 2.068 178.601 176.600 -0.112 0.000 0.982 195 E CA 0.774 57.145 56.400 -0.049 0.000 0.823 195 E CB 0.098 29.754 29.700 -0.073 0.000 0.766 195 E HN 0.455 nan 8.360 nan 0.000 0.468 196 K N -0.547 119.732 120.400 -0.201 0.000 2.348 196 K HA 0.019 4.341 4.320 0.002 0.000 0.194 196 K C 0.417 176.582 176.600 -0.726 0.000 1.052 196 K CA 0.281 56.275 56.287 -0.488 0.000 1.004 196 K CB 0.540 32.635 32.500 -0.675 0.000 0.873 196 K HN 0.025 nan 8.250 nan 0.000 0.523 197 Y N -0.764 119.549 120.300 0.023 0.000 2.626 197 Y HA 0.292 4.843 4.550 0.002 0.000 0.248 197 Y C 0.782 176.694 175.900 0.019 0.000 1.147 197 Y CA -0.184 57.924 58.100 0.012 0.000 1.219 197 Y CB 1.380 39.840 38.460 0.001 0.000 1.279 197 Y HN 0.162 nan 8.280 nan 0.000 0.541 198 G N 0.929 109.794 108.800 0.107 0.000 2.179 198 G HA2 -0.208 3.753 3.960 0.002 0.000 0.257 198 G HA3 -0.208 3.753 3.960 0.002 0.000 0.257 198 G C 0.472 175.441 174.900 0.116 0.000 1.010 198 G CA 0.117 45.274 45.100 0.095 0.000 0.736 198 G HN 0.661 nan 8.290 nan 0.000 0.513 199 A N -0.505 122.407 122.820 0.153 0.000 2.483 199 A HA 0.558 4.879 4.320 0.002 0.000 0.238 199 A C 0.501 178.188 177.584 0.172 0.000 1.070 199 A CA 0.413 52.544 52.037 0.158 0.000 0.770 199 A CB 0.325 19.433 19.000 0.179 0.000 1.008 199 A HN 0.568 nan 8.150 nan 0.000 0.497 200 E N 0.197 120.480 120.200 0.138 0.000 2.227 200 E HA 0.349 4.700 4.350 0.002 0.000 0.282 200 E C -0.726 175.956 176.600 0.138 0.000 1.015 200 E CA -0.158 56.277 56.400 0.059 0.000 0.823 200 E CB 0.715 30.431 29.700 0.026 0.000 1.081 200 E HN 0.710 nan 8.360 nan 0.000 0.396 201 Y N 0.676 121.052 120.300 0.127 0.000 2.555 201 Y HA 0.244 4.796 4.550 0.002 0.000 0.259 201 Y C 0.546 176.493 175.900 0.078 0.000 1.179 201 Y CA -0.493 57.679 58.100 0.120 0.000 1.230 201 Y CB 0.149 38.764 38.460 0.258 0.000 1.146 201 Y HN 0.370 nan 8.280 nan 0.000 0.526 202 D N 0.257 120.588 120.400 -0.115 0.000 2.349 202 D HA 0.062 4.703 4.640 0.002 0.000 0.214 202 D C 0.348 176.686 176.300 0.063 0.000 1.063 202 D CA -0.051 53.922 54.000 -0.045 0.000 0.847 202 D CB -0.119 40.589 40.800 -0.153 0.000 0.933 202 D HN 0.367 nan 8.370 nan 0.000 0.513 203 L N 0.697 122.002 121.223 0.137 0.000 2.483 203 L HA 0.195 4.536 4.340 0.002 0.000 0.275 203 L C 0.158 177.214 176.870 0.310 0.000 1.220 203 L CA -0.257 54.712 54.840 0.216 0.000 0.833 203 L CB 1.138 43.367 42.059 0.284 0.000 1.102 203 L HN -0.187 nan 8.230 nan 0.000 0.490 204 V N 0.815 120.882 119.914 0.256 0.000 2.604 204 V HA 0.227 4.349 4.120 0.002 0.000 0.305 204 V C -0.269 175.966 176.094 0.235 0.000 1.043 204 V CA -0.905 61.559 62.300 0.274 0.000 0.888 204 V CB 1.916 33.836 31.823 0.161 0.000 0.995 204 V HN 0.851 nan 8.190 nan 0.000 0.429 205 D N 2.569 123.145 120.400 0.292 0.000 2.447 205 D HA 0.087 4.728 4.640 0.002 0.000 0.265 205 D C 0.759 177.143 176.300 0.140 0.000 1.250 205 D CA -0.478 53.623 54.000 0.169 0.000 1.046 205 D CB 0.349 41.355 40.800 0.343 0.000 1.095 205 D HN 0.457 nan 8.370 nan 0.000 0.555 206 N N -1.022 117.735 118.700 0.094 0.000 2.443 206 N HA -0.112 4.629 4.740 0.002 0.000 0.184 206 N C 0.769 176.322 175.510 0.072 0.000 1.037 206 N CA 0.607 53.691 53.050 0.058 0.000 0.896 206 N CB 0.079 38.574 38.487 0.014 0.000 0.959 206 N HN 0.328 nan 8.380 nan 0.000 0.442 207 K N -0.296 120.171 120.400 0.111 0.000 2.397 207 K HA 0.183 4.504 4.320 0.002 0.000 0.202 207 K C 0.895 177.562 176.600 0.112 0.000 1.022 207 K CA 0.185 56.532 56.287 0.101 0.000 1.141 207 K CB 1.046 33.611 32.500 0.109 0.000 0.857 207 K HN 0.170 nan 8.250 nan 0.000 0.514 208 G N 1.346 110.222 108.800 0.127 0.000 2.253 208 G HA2 -0.331 3.631 3.960 0.002 0.000 0.251 208 G HA3 -0.331 3.631 3.960 0.002 0.000 0.251 208 G C 0.331 175.315 174.900 0.141 0.000 0.998 208 G CA 0.035 45.206 45.100 0.117 0.000 0.621 208 G HN 0.467 nan 8.290 nan 0.000 0.524 209 A N 0.346 123.275 122.820 0.182 0.000 2.477 209 A HA 0.627 4.948 4.320 0.002 0.000 0.246 209 A C 0.534 178.244 177.584 0.211 0.000 1.078 209 A CA 1.180 53.321 52.037 0.174 0.000 0.770 209 A CB 0.414 19.534 19.000 0.201 0.000 1.011 209 A HN 0.637 nan 8.150 nan 0.000 0.494 210 K N 1.660 122.096 120.400 0.060 0.000 2.098 210 K HA 0.553 4.875 4.320 0.002 0.000 0.244 210 K C 1.322 177.620 176.600 -0.505 0.000 1.014 210 K CA 0.198 56.458 56.287 -0.045 0.000 0.917 210 K CB 0.940 33.433 32.500 -0.012 0.000 1.072 210 K HN 0.685 nan 8.250 nan 0.000 0.477 211 A N 1.807 124.003 122.820 -1.040 0.000 1.873 211 A HA -0.265 4.057 4.320 0.002 0.000 0.218 211 A C 1.736 178.826 177.584 -0.823 0.000 1.193 211 A CA 2.229 53.302 52.037 -1.607 0.000 0.629 211 A CB -1.041 17.225 19.000 -1.223 0.000 0.826 211 A HN 0.951 nan 8.150 nan 0.000 0.447 212 E N -0.386 119.531 120.200 -0.472 0.000 2.219 212 E HA -0.246 4.105 4.350 0.002 0.000 0.198 212 E C 0.670 177.136 176.600 -0.223 0.000 0.998 212 E CA 1.390 57.620 56.400 -0.284 0.000 0.818 212 E CB -0.532 29.147 29.700 -0.035 0.000 0.741 212 E HN 0.576 nan 8.360 nan 0.000 0.477 213 D N 1.130 121.405 120.400 -0.209 0.000 2.363 213 D HA -0.058 4.583 4.640 0.002 0.000 0.220 213 D C 1.734 177.963 176.300 -0.119 0.000 0.994 213 D CA 1.125 55.055 54.000 -0.116 0.000 0.890 213 D CB 0.747 41.518 40.800 -0.048 0.000 0.906 213 D HN 0.345 nan 8.370 nan 0.000 0.530 214 V N -2.344 117.430 119.914 -0.233 0.000 3.483 214 V HA 0.493 4.615 4.120 0.002 0.000 0.301 214 V C 0.879 176.846 176.094 -0.211 0.000 1.389 214 V CA -0.631 61.555 62.300 -0.190 0.000 1.101 214 V CB -0.429 31.196 31.823 -0.331 0.000 0.971 214 V HN -0.028 nan 8.190 nan 0.000 0.434 215 A N 0.727 123.415 122.820 -0.220 0.000 2.531 215 A HA 0.348 4.669 4.320 0.002 0.000 0.236 215 A C 1.218 178.738 177.584 -0.106 0.000 1.062 215 A CA 0.297 52.224 52.037 -0.184 0.000 0.760 215 A CB 0.253 19.159 19.000 -0.156 0.000 0.995 215 A HN 0.554 nan 8.150 nan 0.000 0.501 216 L N 1.500 122.664 121.223 -0.098 0.000 2.051 216 L HA -0.141 4.200 4.340 0.002 0.000 0.214 216 L C 0.775 177.618 176.870 -0.045 0.000 1.076 216 L CA 2.808 57.608 54.840 -0.066 0.000 0.758 216 L CB -0.829 41.179 42.059 -0.085 0.000 0.890 216 L HN 1.079 nan 8.230 nan 0.000 0.433 217 N N -5.272 113.402 118.700 -0.043 0.000 3.261 217 N HA 0.082 4.823 4.740 0.002 0.000 0.248 217 N C 0.184 175.684 175.510 -0.016 0.000 1.498 217 N CA -0.389 52.646 53.050 -0.026 0.000 0.884 217 N CB 0.041 38.515 38.487 -0.022 0.000 1.428 217 N HN -0.209 nan 8.380 nan 0.000 0.517 218 E N -0.141 120.055 120.200 -0.006 0.000 2.160 218 E HA -0.256 4.095 4.350 0.002 0.000 0.195 218 E C 1.188 177.801 176.600 0.021 0.000 0.991 218 E CA 1.334 57.737 56.400 0.005 0.000 0.810 218 E CB -0.069 29.634 29.700 0.005 0.000 0.742 218 E HN 0.745 nan 8.360 nan 0.000 0.466 219 Q N 0.598 120.408 119.800 0.018 0.000 2.079 219 Q HA -0.118 4.223 4.340 0.002 0.000 0.200 219 Q C 2.208 178.253 176.000 0.075 0.000 0.974 219 Q CA 1.357 57.182 55.803 0.036 0.000 0.840 219 Q CB 0.203 28.947 28.738 0.009 0.000 0.898 219 Q HN 0.083 nan 8.270 nan 0.000 0.430 220 V N 1.403 121.344 119.914 0.044 0.000 2.307 220 V HA -0.253 3.868 4.120 0.002 0.000 0.245 220 V C 2.437 178.612 176.094 0.135 0.000 1.045 220 V CA 2.148 64.494 62.300 0.076 0.000 1.024 220 V CB -0.728 31.090 31.823 -0.009 0.000 0.651 220 V HN 0.402 nan 8.190 nan 0.000 0.449 221 K N 0.312 120.749 120.400 0.063 0.000 2.063 221 K HA -0.289 4.033 4.320 0.002 0.000 0.208 221 K C 2.257 178.925 176.600 0.115 0.000 1.048 221 K CA 1.964 58.293 56.287 0.070 0.000 0.928 221 K CB -0.104 32.404 32.500 0.013 0.000 0.713 221 K HN 0.244 nan 8.250 nan 0.000 0.442 222 K N 0.467 120.918 120.400 0.085 0.000 2.002 222 K HA -0.156 4.165 4.320 0.002 0.000 0.209 222 K C 1.865 178.491 176.600 0.044 0.000 1.048 222 K CA 1.654 57.972 56.287 0.051 0.000 0.930 222 K CB -0.641 31.889 32.500 0.050 0.000 0.714 222 K HN 0.193 nan 8.250 nan 0.000 0.438 223 F N 0.193 120.149 119.950 0.011 0.000 2.154 223 F HA -0.222 4.307 4.527 0.002 0.000 0.301 223 F C 1.865 177.675 175.800 0.016 0.000 1.087 223 F CA 1.554 59.558 58.000 0.007 0.000 1.274 223 F CB -0.483 38.528 39.000 0.018 0.000 1.009 223 F HN 0.147 nan 8.300 nan 0.000 0.485 224 F N 0.676 120.520 119.950 -0.177 0.000 2.084 224 F HA -0.129 4.399 4.527 0.002 0.000 0.296 224 F C 1.954 177.546 175.800 -0.346 0.000 1.111 224 F CA 1.823 59.661 58.000 -0.270 0.000 1.224 224 F CB -0.765 38.154 39.000 -0.136 0.000 0.991 224 F HN -0.065 nan 8.300 nan 0.000 0.471 225 L N 0.224 121.256 121.223 -0.319 0.000 2.131 225 L HA -0.239 4.102 4.340 0.002 0.000 0.210 225 L C 2.003 178.632 176.870 -0.402 0.000 1.092 225 L CA 1.646 56.234 54.840 -0.421 0.000 0.759 225 L CB -0.875 41.084 42.059 -0.168 0.000 0.903 225 L HN 0.294 nan 8.230 nan 0.000 0.435 226 N N -0.402 118.091 118.700 -0.345 0.000 2.354 226 N HA -0.094 4.647 4.740 0.002 0.000 0.179 226 N C 1.152 176.435 175.510 -0.378 0.000 1.021 226 N CA 0.486 53.356 53.050 -0.301 0.000 0.887 226 N CB 0.134 38.484 38.487 -0.228 0.000 0.974 226 N HN 0.355 nan 8.380 nan 0.000 0.437 227 N N 0.852 119.221 118.700 -0.551 0.000 2.230 227 N HA 0.042 4.783 4.740 0.002 0.000 0.202 227 N C 0.007 175.236 175.510 -0.468 0.000 1.119 227 N CA 0.079 52.818 53.050 -0.518 0.000 0.851 227 N CB 1.080 39.138 38.487 -0.716 0.000 0.990 227 N HN 0.050 nan 8.380 nan 0.000 0.497 228 V N 0.000 119.565 119.914 -0.582 0.000 2.409 228 V HA 0.000 4.121 4.120 0.002 0.000 0.244 228 V CA 0.000 61.969 62.300 -0.552 0.000 1.235 228 V CB 0.000 31.214 31.823 -1.015 0.000 1.184 228 V HN 0.000 nan 8.190 nan 0.000 0.556