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 3p1b_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMDNYIYSIA HQLYEMYLQD EDAFHSKRDY PHKKVFTELQ KLRKIFFPDF DATA SEQUENCE FMKHQKITES HIASELTKLV DYIKDSVTAY NDELFAHQCV MAILEKLPSI DATA SEQUENCE KRTLKTDLIA AYAGDPAAPG LSLIIRCYPG FQAVIVYRIA HVLYECGERY DATA SEQUENCE YCREMMESVH SYTSIDIHPG ASIKGHFFID HGVGVVIGET AIIGEWCRIY DATA SEQUENCE QSVTLGAMHF QEXXXVIKRG TKRHPTVGDY VTIGTGAKVL GNIIVGSHVR DATA SEQUENCE IGANCWIDRD VDSNQTVYI 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.624 177.584 0.067 0.000 1.274 0 A CA 0.000 52.067 52.037 0.050 0.000 0.836 0 A CB 0.000 19.030 19.000 0.050 0.000 0.831 1 M N 0.587 120.229 119.600 0.070 0.000 2.213 1 M HA -0.130 4.350 4.480 -0.001 0.000 0.263 1 M C 1.058 177.358 176.300 -0.001 0.000 1.062 1 M CA 2.381 57.711 55.300 0.050 0.000 1.105 1 M CB -0.251 32.342 32.600 -0.012 0.000 1.385 1 M HN 0.485 nan 8.290 nan 0.000 0.417 2 D N 0.488 120.842 120.400 -0.077 0.000 2.097 2 D HA -0.154 4.486 4.640 -0.001 0.000 0.195 2 D C 1.581 177.689 176.300 -0.320 0.000 0.989 2 D CA 1.224 55.075 54.000 -0.248 0.000 0.827 2 D CB -0.668 39.966 40.800 -0.277 0.000 0.966 2 D HN 0.424 nan 8.370 nan 0.000 0.456 3 N N -0.045 118.603 118.700 -0.088 0.000 2.166 3 N HA -0.172 4.567 4.740 -0.001 0.000 0.186 3 N C 1.760 177.363 175.510 0.154 0.000 1.019 3 N CA 0.506 53.613 53.050 0.095 0.000 0.856 3 N CB -0.543 38.027 38.487 0.139 0.000 0.993 3 N HN 0.273 nan 8.380 nan 0.000 0.426 4 Y N 1.582 121.875 120.300 -0.011 0.000 2.242 4 Y HA 0.017 4.567 4.550 -0.001 0.000 0.291 4 Y C 2.110 178.009 175.900 -0.002 0.000 1.137 4 Y CA 0.913 59.015 58.100 0.003 0.000 1.181 4 Y CB -0.355 38.095 38.460 -0.016 0.000 0.989 4 Y HN -0.035 nan 8.280 nan 0.000 0.527 5 I N -1.430 119.103 120.570 -0.061 0.000 2.226 5 I HA -0.364 3.805 4.170 -0.001 0.000 0.245 5 I C 1.880 177.961 176.117 -0.059 0.000 1.100 5 I CA 1.216 62.429 61.300 -0.144 0.000 1.374 5 I CB -0.653 37.254 38.000 -0.156 0.000 1.057 5 I HN 0.129 nan 8.210 nan 0.000 0.413 6 Y N 1.313 121.584 120.300 -0.048 0.000 2.114 6 Y HA -0.328 4.221 4.550 -0.001 0.000 0.282 6 Y C 3.123 179.012 175.900 -0.018 0.000 1.165 6 Y CA 1.497 59.581 58.100 -0.028 0.000 1.148 6 Y CB -1.303 37.149 38.460 -0.012 0.000 0.972 6 Y HN 0.325 nan 8.280 nan 0.000 0.504 7 S N -0.441 115.329 115.700 0.116 0.000 2.383 7 S HA -0.132 4.338 4.470 -0.001 0.000 0.227 7 S C 1.989 176.594 174.600 0.009 0.000 1.026 7 S CA 1.303 59.539 58.200 0.061 0.000 0.981 7 S CB -0.641 62.574 63.200 0.025 0.000 0.818 7 S HN 0.280 nan 8.310 nan 0.000 0.472 8 I N 2.608 123.083 120.570 -0.158 0.000 2.286 8 I HA 0.022 4.191 4.170 -0.001 0.000 0.245 8 I C 3.057 179.147 176.117 -0.045 0.000 1.104 8 I CA 1.077 62.275 61.300 -0.170 0.000 1.397 8 I CB -1.856 35.944 38.000 -0.333 0.000 1.072 8 I HN 0.441 nan 8.210 nan 0.000 0.417 9 A N 0.214 123.029 122.820 -0.008 0.000 1.902 9 A HA -0.296 4.024 4.320 -0.001 0.000 0.217 9 A C 2.277 179.931 177.584 0.116 0.000 1.181 9 A CA 2.128 54.187 52.037 0.036 0.000 0.623 9 A CB -1.118 17.910 19.000 0.046 0.000 0.818 9 A HN 0.563 nan 8.150 nan 0.000 0.443 10 H N -0.569 118.542 119.070 0.068 0.000 2.352 10 H HA -0.180 4.375 4.556 -0.001 0.000 0.299 10 H C 2.143 177.540 175.328 0.114 0.000 1.097 10 H CA 2.227 58.343 56.048 0.113 0.000 1.311 10 H CB -0.193 29.611 29.762 0.071 0.000 1.377 10 H HN 0.592 nan 8.280 nan 0.000 0.504 11 Q N -0.171 119.621 119.800 -0.014 0.000 2.084 11 Q HA -0.103 4.237 4.340 -0.001 0.000 0.202 11 Q C 2.218 178.179 176.000 -0.065 0.000 0.978 11 Q CA 1.631 57.389 55.803 -0.074 0.000 0.844 11 Q CB 0.030 28.767 28.738 -0.003 0.000 0.898 11 Q HN 0.578 nan 8.270 nan 0.000 0.426 12 L N -0.679 120.542 121.223 -0.002 0.000 2.109 12 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 12 L C 2.279 179.203 176.870 0.090 0.000 1.086 12 L CA 0.779 55.640 54.840 0.035 0.000 0.760 12 L CB -0.486 41.597 42.059 0.039 0.000 0.910 12 L HN 0.321 nan 8.230 nan 0.000 0.437 13 Y N 1.308 121.597 120.300 -0.019 0.000 2.181 13 Y HA -0.240 4.310 4.550 -0.001 0.000 0.288 13 Y C 2.538 178.472 175.900 0.057 0.000 1.146 13 Y CA 1.516 59.648 58.100 0.053 0.000 1.164 13 Y CB -0.021 38.454 38.460 0.025 0.000 0.982 13 Y HN 0.154 nan 8.280 nan 0.000 0.515 14 E N -0.122 119.931 120.200 -0.245 0.000 2.072 14 E HA -0.178 4.171 4.350 -0.001 0.000 0.190 14 E C 2.285 178.761 176.600 -0.206 0.000 0.982 14 E CA 1.499 57.709 56.400 -0.316 0.000 0.803 14 E CB -0.513 29.005 29.700 -0.303 0.000 0.755 14 E HN 0.590 nan 8.360 nan 0.000 0.453 15 M N 0.109 119.637 119.600 -0.120 0.000 2.080 15 M HA -0.208 4.272 4.480 -0.001 0.000 0.260 15 M C 2.344 178.605 176.300 -0.065 0.000 1.068 15 M CA 1.592 56.839 55.300 -0.088 0.000 1.109 15 M CB -0.635 31.922 32.600 -0.071 0.000 1.342 15 M HN 0.104 nan 8.290 nan 0.000 0.405 16 Y N 1.656 121.887 120.300 -0.115 0.000 2.030 16 Y HA -0.289 4.260 4.550 -0.001 0.000 0.274 16 Y C 1.919 177.854 175.900 0.059 0.000 1.153 16 Y CA 1.837 59.914 58.100 -0.039 0.000 1.115 16 Y CB -0.886 37.568 38.460 -0.010 0.000 0.969 16 Y HN 0.077 nan 8.280 nan 0.000 0.488 17 L N 0.120 121.004 121.223 -0.564 0.000 2.054 17 L HA -0.368 3.972 4.340 -0.001 0.000 0.220 17 L C 2.420 179.131 176.870 -0.265 0.000 1.081 17 L CA 2.325 56.828 54.840 -0.561 0.000 0.780 17 L CB -0.676 41.097 42.059 -0.476 0.000 0.893 17 L HN 0.457 nan 8.230 nan 0.000 0.438 18 Q N -1.172 118.536 119.800 -0.154 0.000 2.360 18 Q HA 0.039 4.378 4.340 -0.001 0.000 0.202 18 Q C -0.140 175.860 176.000 0.001 0.000 0.915 18 Q CA -0.300 55.466 55.803 -0.061 0.000 0.943 18 Q CB 0.163 28.855 28.738 -0.076 0.000 1.064 18 Q HN 0.408 nan 8.270 nan 0.000 0.511 19 D N 2.545 122.940 120.400 -0.009 0.000 2.472 19 D HA -0.017 4.623 4.640 -0.001 0.000 0.237 19 D C -0.020 176.344 176.300 0.107 0.000 1.141 19 D CA 0.561 54.526 54.000 -0.059 0.000 0.875 19 D CB 0.667 41.331 40.800 -0.227 0.000 1.192 19 D HN 0.056 nan 8.370 nan 0.000 0.450 20 E N 0.922 121.240 120.200 0.196 0.000 2.442 20 E HA -0.026 4.323 4.350 -0.001 0.000 0.260 20 E C 1.007 177.761 176.600 0.255 0.000 1.148 20 E CA -0.102 56.443 56.400 0.240 0.000 0.976 20 E CB 0.402 30.259 29.700 0.262 0.000 0.967 20 E HN 0.330 nan 8.360 nan 0.000 0.454 21 D N 0.995 121.518 120.400 0.205 0.000 2.310 21 D HA -0.128 4.511 4.640 -0.001 0.000 0.212 21 D C 1.349 177.693 176.300 0.074 0.000 0.965 21 D CA 0.972 55.108 54.000 0.226 0.000 0.879 21 D CB -0.453 40.436 40.800 0.149 0.000 0.921 21 D HN 0.397 nan 8.370 nan 0.000 0.510 22 A N 0.132 122.886 122.820 -0.109 0.000 2.076 22 A HA -0.096 4.223 4.320 -0.001 0.000 0.220 22 A C 1.367 178.693 177.584 -0.429 0.000 1.160 22 A CA 0.702 52.518 52.037 -0.369 0.000 0.653 22 A CB -0.890 17.714 19.000 -0.661 0.000 0.801 22 A HN 0.254 nan 8.150 nan 0.000 0.455 23 F N -1.088 118.857 119.950 -0.009 0.000 2.664 23 F HA 0.242 4.768 4.527 -0.001 0.000 0.303 23 F C 0.698 176.566 175.800 0.113 0.000 1.092 23 F CA -0.215 57.834 58.000 0.081 0.000 1.305 23 F CB 0.115 39.114 39.000 -0.001 0.000 1.054 23 F HN 0.147 nan 8.300 nan 0.000 0.565 24 H N -0.719 118.550 119.070 0.332 0.000 2.679 24 H HA 0.682 5.238 4.556 -0.001 0.000 0.367 24 H C -0.578 174.750 175.328 -0.000 0.000 1.162 24 H CA -1.029 55.091 56.048 0.120 0.000 1.181 24 H CB 2.168 31.969 29.762 0.065 0.000 1.693 24 H HN -0.086 nan 8.280 nan 0.000 0.538 25 S N 0.379 116.060 115.700 -0.031 0.000 2.542 25 S HA 0.219 4.688 4.470 -0.001 0.000 0.276 25 S C -0.168 174.412 174.600 -0.033 0.000 1.148 25 S CA -0.789 57.396 58.200 -0.025 0.000 0.886 25 S CB 1.150 64.356 63.200 0.009 0.000 1.109 25 S HN 0.653 nan 8.310 nan 0.000 0.458 26 K N 1.388 121.811 120.400 0.038 0.000 2.393 26 K HA 0.217 4.536 4.320 -0.001 0.000 0.193 26 K C 0.392 177.019 176.600 0.046 0.000 1.026 26 K CA 0.128 56.495 56.287 0.135 0.000 1.064 26 K CB 0.127 32.700 32.500 0.120 0.000 0.833 26 K HN 0.395 nan 8.250 nan 0.000 0.521 27 R N 1.789 122.219 120.500 -0.117 0.000 2.491 27 R HA 0.049 4.389 4.340 -0.001 0.000 0.283 27 R C -0.686 175.439 176.300 -0.291 0.000 1.072 27 R CA -0.169 55.744 56.100 -0.313 0.000 1.048 27 R CB 0.351 30.239 30.300 -0.686 0.000 0.983 27 R HN -0.019 nan 8.270 nan 0.000 0.450 28 D N 2.579 122.873 120.400 -0.177 0.000 2.316 28 D HA 0.105 4.744 4.640 -0.001 0.000 0.245 28 D C -0.552 175.688 176.300 -0.100 0.000 1.171 28 D CA 0.168 54.131 54.000 -0.063 0.000 0.856 28 D CB 0.420 41.223 40.800 0.005 0.000 1.090 28 D HN 0.262 nan 8.370 nan 0.000 0.476 29 Y N 1.694 122.016 120.300 0.037 0.000 2.374 29 Y HA 0.351 4.900 4.550 -0.001 0.000 0.322 29 Y C -1.445 174.505 175.900 0.084 0.000 1.275 29 Y CA -2.202 55.927 58.100 0.049 0.000 1.307 29 Y CB 0.185 38.660 38.460 0.026 0.000 1.282 29 Y HN 0.222 nan 8.280 nan 0.000 0.509 30 P HA 0.003 nan 4.420 nan 0.000 0.268 30 P C -1.133 176.314 177.300 0.244 0.000 1.204 30 P CA 0.035 63.261 63.100 0.211 0.000 0.768 30 P CB 0.239 32.040 31.700 0.169 0.000 0.842 31 H N 3.578 122.732 119.070 0.141 0.000 2.742 31 H HA 0.236 4.792 4.556 -0.001 0.000 0.302 31 H C -0.325 175.083 175.328 0.133 0.000 1.069 31 H CA 0.027 56.162 56.048 0.145 0.000 1.446 31 H CB 0.372 30.202 29.762 0.112 0.000 1.462 31 H HN 0.125 nan 8.280 nan 0.000 0.499 32 K N 3.956 124.194 120.400 -0.270 0.000 2.604 32 K HA 0.331 4.650 4.320 -0.001 0.000 0.247 32 K C -0.481 175.930 176.600 -0.315 0.000 0.956 32 K CA -0.916 55.244 56.287 -0.212 0.000 0.896 32 K CB 1.331 33.837 32.500 0.010 0.000 1.131 32 K HN 0.603 nan 8.250 nan 0.000 0.440 33 K N 1.656 121.848 120.400 -0.347 0.000 2.368 33 K HA 0.427 4.747 4.320 -0.001 0.000 0.282 33 K C 0.306 176.819 176.600 -0.145 0.000 1.035 33 K CA -0.420 55.732 56.287 -0.225 0.000 0.973 33 K CB 0.361 32.805 32.500 -0.093 0.000 0.957 33 K HN 0.610 nan 8.250 nan 0.000 0.474 34 V N -0.759 119.029 119.914 -0.210 0.000 3.141 34 V HA 0.846 4.965 4.120 -0.001 0.000 0.312 34 V C 0.119 176.039 176.094 -0.290 0.000 1.157 34 V CA -1.440 60.672 62.300 -0.313 0.000 1.041 34 V CB 1.283 32.774 31.823 -0.553 0.000 1.071 34 V HN 1.139 nan 8.190 nan 0.000 0.441 35 F N 0.082 119.870 119.950 -0.270 0.000 2.642 35 F HA 0.282 4.808 4.527 -0.001 0.000 0.371 35 F C 1.542 177.214 175.800 -0.213 0.000 1.120 35 F CA 0.696 58.584 58.000 -0.187 0.000 1.331 35 F CB -0.859 38.060 39.000 -0.135 0.000 1.044 35 F HN 0.679 nan 8.300 nan 0.000 0.594 36 T N 1.652 116.155 114.554 -0.085 0.000 2.624 36 T HA -0.270 4.080 4.350 -0.001 0.000 0.268 36 T C 1.418 175.922 174.700 -0.326 0.000 1.041 36 T CA 2.392 64.294 62.100 -0.330 0.000 1.159 36 T CB -0.341 68.084 68.868 -0.739 0.000 0.863 36 T HN 0.752 nan 8.240 nan 0.000 0.434 37 E N 0.613 120.724 120.200 -0.149 0.000 2.106 37 E HA 0.002 4.351 4.350 -0.001 0.000 0.192 37 E C 2.009 178.447 176.600 -0.270 0.000 0.984 37 E CA 0.384 56.719 56.400 -0.108 0.000 0.806 37 E CB -0.415 29.358 29.700 0.121 0.000 0.750 37 E HN 0.260 nan 8.360 nan 0.000 0.458 38 L N 0.758 121.641 121.223 -0.567 0.000 2.027 38 L HA -0.192 4.147 4.340 -0.001 0.000 0.206 38 L C 2.300 178.842 176.870 -0.546 0.000 1.074 38 L CA 1.824 56.252 54.840 -0.686 0.000 0.745 38 L CB -0.578 40.732 42.059 -1.248 0.000 0.898 38 L HN 0.048 nan 8.230 nan 0.000 0.433 39 Q N -0.626 118.849 119.800 -0.541 0.000 2.197 39 Q HA -0.214 4.125 4.340 -0.001 0.000 0.207 39 Q C 1.907 177.695 176.000 -0.354 0.000 0.984 39 Q CA 1.831 57.384 55.803 -0.417 0.000 0.869 39 Q CB 0.026 28.577 28.738 -0.311 0.000 0.906 39 Q HN 0.340 nan 8.270 nan 0.000 0.426 40 K N -0.607 119.595 120.400 -0.329 0.000 2.214 40 K HA 0.128 4.447 4.320 -0.001 0.000 0.201 40 K C 2.111 178.511 176.600 -0.335 0.000 1.049 40 K CA 0.597 56.712 56.287 -0.287 0.000 0.978 40 K CB -0.314 32.032 32.500 -0.256 0.000 0.842 40 K HN 0.257 nan 8.250 nan 0.000 0.474 41 L N 0.891 121.910 121.223 -0.341 0.000 2.012 41 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 41 L C 2.608 179.299 176.870 -0.298 0.000 1.073 41 L CA 1.395 55.990 54.840 -0.409 0.000 0.748 41 L CB -0.523 41.404 42.059 -0.219 0.000 0.891 41 L HN 0.156 nan 8.230 nan 0.000 0.431 42 R N 0.370 120.715 120.500 -0.258 0.000 2.115 42 R HA -0.249 4.090 4.340 -0.001 0.000 0.239 42 R C 2.390 178.617 176.300 -0.121 0.000 1.133 42 R CA 2.014 57.934 56.100 -0.299 0.000 0.935 42 R CB -0.386 29.262 30.300 -1.087 0.000 0.853 42 R HN 0.282 nan 8.270 nan 0.000 0.433 43 K N 0.308 120.584 120.400 -0.207 0.000 2.009 43 K HA -0.158 4.162 4.320 -0.001 0.000 0.210 43 K C 2.133 178.712 176.600 -0.036 0.000 1.049 43 K CA 1.733 58.012 56.287 -0.014 0.000 0.929 43 K CB -0.240 32.216 32.500 -0.073 0.000 0.714 43 K HN 0.108 nan 8.250 nan 0.000 0.440 44 I N -0.139 120.313 120.570 -0.197 0.000 2.163 44 I HA -0.285 3.885 4.170 -0.001 0.000 0.243 44 I C 1.884 177.877 176.117 -0.206 0.000 1.085 44 I CA 1.309 62.443 61.300 -0.278 0.000 1.347 44 I CB -0.145 37.568 38.000 -0.479 0.000 1.044 44 I HN 0.082 nan 8.210 nan 0.000 0.408 45 F N -0.551 119.291 119.950 -0.179 0.000 2.293 45 F HA 0.030 4.557 4.527 -0.001 0.000 0.297 45 F C 0.849 176.250 175.800 -0.664 0.000 1.089 45 F CA 0.680 58.410 58.000 -0.450 0.000 1.377 45 F CB -0.179 38.498 39.000 -0.539 0.000 1.051 45 F HN -0.094 nan 8.300 nan 0.000 0.511 46 F N -0.728 119.456 119.950 0.390 0.000 2.566 46 F HA 0.347 4.873 4.527 -0.001 0.000 0.352 46 F C -1.965 174.073 175.800 0.396 0.000 1.534 46 F CA -2.287 55.989 58.000 0.459 0.000 1.097 46 F CB 0.139 39.499 39.000 0.600 0.000 1.488 46 F HN -0.205 nan 8.300 nan 0.000 0.562 47 P HA -0.145 nan 4.420 nan 0.000 0.218 47 P C 1.155 178.445 177.300 -0.017 0.000 1.148 47 P CA 1.410 64.508 63.100 -0.004 0.000 0.822 47 P CB 0.355 31.804 31.700 -0.417 0.000 0.784 48 D N -1.668 118.681 120.400 -0.085 0.000 2.263 48 D HA -0.093 4.547 4.640 -0.001 0.000 0.208 48 D C 1.083 177.151 176.300 -0.388 0.000 0.971 48 D CA 1.005 54.824 54.000 -0.303 0.000 0.867 48 D CB -0.465 40.064 40.800 -0.452 0.000 0.929 48 D HN 0.257 nan 8.370 nan 0.000 0.492 49 F N -1.713 118.203 119.950 -0.056 0.000 2.727 49 F HA 0.204 4.730 4.527 -0.001 0.000 0.302 49 F C 0.938 176.263 175.800 -0.791 0.000 1.097 49 F CA 0.032 57.688 58.000 -0.575 0.000 1.330 49 F CB 0.277 38.760 39.000 -0.861 0.000 1.084 49 F HN -0.161 nan 8.300 nan 0.000 0.578 50 F N -1.460 118.611 119.950 0.201 0.000 2.974 50 F HA 0.341 4.867 4.527 -0.001 0.000 0.357 50 F C 0.007 175.901 175.800 0.156 0.000 1.114 50 F CA -0.390 57.716 58.000 0.176 0.000 1.099 50 F CB 0.204 39.294 39.000 0.150 0.000 1.205 50 F HN -0.311 nan 8.300 nan 0.000 0.535 51 M N 0.993 120.741 119.600 0.246 0.000 2.457 51 M HA 0.343 4.822 4.480 -0.001 0.000 0.300 51 M C -0.606 175.759 176.300 0.108 0.000 1.141 51 M CA -0.831 54.571 55.300 0.171 0.000 0.901 51 M CB 2.518 35.200 32.600 0.137 0.000 1.687 51 M HN -0.261 nan 8.290 nan 0.000 0.449 52 K N 1.738 122.187 120.400 0.081 0.000 2.448 52 K HA -0.009 4.310 4.320 -0.001 0.000 0.278 52 K C 0.965 177.616 176.600 0.085 0.000 1.009 52 K CA -0.040 56.288 56.287 0.069 0.000 0.995 52 K CB 0.520 33.042 32.500 0.036 0.000 0.917 52 K HN 0.663 nan 8.250 nan 0.000 0.481 53 H N 3.401 122.483 119.070 0.020 0.000 2.325 53 H HA -0.256 4.299 4.556 -0.001 0.000 0.293 53 H C 2.177 177.519 175.328 0.022 0.000 1.106 53 H CA 2.980 59.044 56.048 0.028 0.000 1.247 53 H CB 0.229 29.999 29.762 0.013 0.000 1.359 53 H HN 0.749 nan 8.280 nan 0.000 0.488 54 Q N 1.450 121.357 119.800 0.178 0.000 2.181 54 Q HA -0.131 4.208 4.340 -0.001 0.000 0.205 54 Q C 2.199 178.223 176.000 0.040 0.000 0.980 54 Q CA 2.019 57.871 55.803 0.082 0.000 0.862 54 Q CB -0.466 28.285 28.738 0.022 0.000 0.905 54 Q HN 0.620 nan 8.270 nan 0.000 0.429 55 K N -0.792 119.609 120.400 0.002 0.000 2.374 55 K HA 0.321 4.640 4.320 -0.001 0.000 0.196 55 K C -0.083 176.498 176.600 -0.033 0.000 1.023 55 K CA -0.270 55.955 56.287 -0.102 0.000 1.103 55 K CB 0.437 32.780 32.500 -0.262 0.000 0.848 55 K HN 0.462 nan 8.250 nan 0.000 0.528 56 I N 1.755 122.360 120.570 0.059 0.000 2.329 56 I HA 0.027 4.196 4.170 -0.001 0.000 0.295 56 I C -0.025 176.167 176.117 0.125 0.000 1.109 56 I CA 0.247 61.602 61.300 0.092 0.000 1.297 56 I CB 0.852 38.883 38.000 0.052 0.000 1.433 56 I HN -0.132 nan 8.210 nan 0.000 0.509 57 T N 4.060 118.629 114.554 0.025 0.000 2.956 57 T HA 0.105 4.454 4.350 -0.001 0.000 0.312 57 T C 0.744 175.184 174.700 -0.432 0.000 1.151 57 T CA -0.553 61.463 62.100 -0.140 0.000 1.024 57 T CB 1.828 70.667 68.868 -0.049 0.000 1.140 57 T HN 0.763 nan 8.240 nan 0.000 0.473 58 E N 2.175 121.775 120.200 -1.000 0.000 2.086 58 E HA -0.165 4.184 4.350 -0.001 0.000 0.200 58 E C 1.893 178.300 176.600 -0.322 0.000 1.012 58 E CA 2.128 57.944 56.400 -0.972 0.000 0.812 58 E CB -0.128 29.112 29.700 -0.768 0.000 0.743 58 E HN 0.540 nan 8.360 nan 0.000 0.453 59 S N -0.849 114.729 115.700 -0.203 0.000 2.402 59 S HA -0.264 4.206 4.470 -0.001 0.000 0.233 59 S C 1.916 176.515 174.600 -0.000 0.000 1.030 59 S CA 1.835 59.996 58.200 -0.064 0.000 1.003 59 S CB -0.448 62.726 63.200 -0.043 0.000 0.813 59 S HN 0.580 nan 8.310 nan 0.000 0.477 60 H N 0.248 119.256 119.070 -0.102 0.000 2.448 60 H HA 0.291 4.846 4.556 -0.001 0.000 0.292 60 H C 1.803 177.092 175.328 -0.065 0.000 1.035 60 H CA 1.357 57.366 56.048 -0.065 0.000 1.349 60 H CB -0.278 29.451 29.762 -0.056 0.000 1.425 60 H HN 0.440 nan 8.280 nan 0.000 0.539 61 I N 0.134 120.616 120.570 -0.147 0.000 2.286 61 I HA -0.219 3.950 4.170 -0.001 0.000 0.248 61 I C 2.582 178.610 176.117 -0.147 0.000 1.115 61 I CA 0.976 62.175 61.300 -0.169 0.000 1.392 61 I CB -0.401 37.552 38.000 -0.080 0.000 1.065 61 I HN 0.403 nan 8.210 nan 0.000 0.418 62 A N -0.183 122.590 122.820 -0.078 0.000 1.902 62 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 62 A C 2.495 180.039 177.584 -0.068 0.000 1.181 62 A CA 2.215 54.240 52.037 -0.021 0.000 0.623 62 A CB -0.818 18.255 19.000 0.122 0.000 0.818 62 A HN 0.394 nan 8.150 nan 0.000 0.443 63 S N -0.712 114.934 115.700 -0.091 0.000 2.368 63 S HA -0.174 4.295 4.470 -0.001 0.000 0.225 63 S C 1.944 176.446 174.600 -0.163 0.000 1.030 63 S CA 1.614 59.752 58.200 -0.104 0.000 0.999 63 S CB -0.362 62.797 63.200 -0.068 0.000 0.844 63 S HN 0.558 nan 8.310 nan 0.000 0.459 64 E N 0.740 120.781 120.200 -0.265 0.000 2.106 64 E HA -0.064 4.286 4.350 -0.001 0.000 0.192 64 E C 2.047 178.530 176.600 -0.196 0.000 0.984 64 E CA 0.626 56.875 56.400 -0.251 0.000 0.806 64 E CB -0.569 28.936 29.700 -0.325 0.000 0.750 64 E HN 0.452 nan 8.360 nan 0.000 0.458 65 L N 1.175 122.287 121.223 -0.185 0.000 2.093 65 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 65 L C 2.087 178.882 176.870 -0.126 0.000 1.085 65 L CA 1.766 56.507 54.840 -0.165 0.000 0.755 65 L CB -0.849 41.118 42.059 -0.154 0.000 0.904 65 L HN 0.013 nan 8.230 nan 0.000 0.435 66 T N -0.563 113.923 114.554 -0.114 0.000 2.777 66 T HA -0.169 4.180 4.350 -0.001 0.000 0.266 66 T C 1.880 176.540 174.700 -0.067 0.000 1.040 66 T CA 1.532 63.575 62.100 -0.094 0.000 1.141 66 T CB -0.108 68.704 68.868 -0.094 0.000 0.868 66 T HN 0.328 nan 8.240 nan 0.000 0.444 67 K N 0.546 120.903 120.400 -0.070 0.000 2.063 67 K HA -0.049 4.271 4.320 -0.001 0.000 0.208 67 K C 2.212 178.803 176.600 -0.015 0.000 1.048 67 K CA 0.990 57.253 56.287 -0.039 0.000 0.928 67 K CB -0.404 32.059 32.500 -0.061 0.000 0.713 67 K HN 0.136 nan 8.250 nan 0.000 0.442 68 L N 1.118 122.303 121.223 -0.063 0.000 2.017 68 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 68 L C 2.044 178.927 176.870 0.021 0.000 1.073 68 L CA 1.494 56.306 54.840 -0.045 0.000 0.745 68 L CB -0.457 41.530 42.059 -0.119 0.000 0.894 68 L HN -0.092 nan 8.230 nan 0.000 0.432 69 V N 0.250 120.151 119.914 -0.023 0.000 2.282 69 V HA -0.351 3.769 4.120 -0.001 0.000 0.249 69 V C 2.370 178.465 176.094 0.003 0.000 1.057 69 V CA 2.141 64.430 62.300 -0.018 0.000 1.032 69 V CB -0.855 30.935 31.823 -0.055 0.000 0.645 69 V HN 0.488 nan 8.190 nan 0.000 0.447 70 D N -1.333 119.071 120.400 0.007 0.000 2.104 70 D HA -0.215 4.425 4.640 -0.001 0.000 0.194 70 D C 1.935 178.246 176.300 0.018 0.000 0.994 70 D CA 1.726 55.729 54.000 0.004 0.000 0.830 70 D CB -0.397 40.408 40.800 0.008 0.000 0.959 70 D HN 0.582 nan 8.370 nan 0.000 0.452 71 Y N 1.168 121.435 120.300 -0.056 0.000 2.128 71 Y HA -0.181 4.368 4.550 -0.001 0.000 0.284 71 Y C 2.314 178.153 175.900 -0.102 0.000 1.154 71 Y CA 1.427 59.492 58.100 -0.057 0.000 1.149 71 Y CB -0.187 38.261 38.460 -0.021 0.000 0.976 71 Y HN -0.072 nan 8.280 nan 0.000 0.505 72 I N -0.109 120.546 120.570 0.141 0.000 2.286 72 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 72 I C 2.495 178.534 176.117 -0.129 0.000 1.104 72 I CA 1.484 62.815 61.300 0.051 0.000 1.397 72 I CB -0.446 37.678 38.000 0.208 0.000 1.072 72 I HN 0.177 nan 8.210 nan 0.000 0.417 73 K N 1.112 121.466 120.400 -0.077 0.000 2.026 73 K HA -0.230 4.090 4.320 -0.001 0.000 0.208 73 K C 1.691 178.211 176.600 -0.134 0.000 1.048 73 K CA 2.037 58.270 56.287 -0.089 0.000 0.929 73 K CB -0.040 32.422 32.500 -0.062 0.000 0.713 73 K HN 0.165 nan 8.250 nan 0.000 0.439 74 D N 0.203 120.502 120.400 -0.168 0.000 2.126 74 D HA -0.162 4.477 4.640 -0.001 0.000 0.190 74 D C 1.988 178.116 176.300 -0.287 0.000 1.001 74 D CA 1.713 55.585 54.000 -0.213 0.000 0.841 74 D CB -0.416 40.239 40.800 -0.242 0.000 0.949 74 D HN 0.161 nan 8.370 nan 0.000 0.446 75 S N -0.260 115.156 115.700 -0.474 0.000 2.383 75 S HA -0.079 4.391 4.470 -0.001 0.000 0.227 75 S C 2.340 176.755 174.600 -0.309 0.000 1.026 75 S CA 0.516 58.377 58.200 -0.565 0.000 0.981 75 S CB -0.223 62.276 63.200 -1.169 0.000 0.818 75 S HN 0.089 nan 8.310 nan 0.000 0.472 76 V N 2.069 121.823 119.914 -0.267 0.000 2.343 76 V HA -0.188 3.931 4.120 -0.001 0.000 0.247 76 V C 2.542 178.685 176.094 0.081 0.000 1.051 76 V CA 2.069 64.386 62.300 0.029 0.000 1.036 76 V CB -1.479 30.372 31.823 0.046 0.000 0.654 76 V HN 0.497 nan 8.190 nan 0.000 0.451 77 T N 0.706 115.260 114.554 -0.001 0.000 2.635 77 T HA -0.269 4.080 4.350 -0.001 0.000 0.267 77 T C 2.103 176.795 174.700 -0.014 0.000 1.040 77 T CA 1.926 64.028 62.100 0.004 0.000 1.156 77 T CB -0.576 68.272 68.868 -0.034 0.000 0.863 77 T HN 0.595 nan 8.240 nan 0.000 0.430 78 A N 0.319 123.098 122.820 -0.068 0.000 1.917 78 A HA -0.151 4.169 4.320 -0.001 0.000 0.219 78 A C 2.007 179.479 177.584 -0.186 0.000 1.182 78 A CA 1.746 53.688 52.037 -0.159 0.000 0.633 78 A CB -0.987 17.863 19.000 -0.250 0.000 0.819 78 A HN 0.658 nan 8.150 nan 0.000 0.448 79 Y N -1.044 119.214 120.300 -0.070 0.000 2.510 79 Y HA 0.105 4.654 4.550 -0.001 0.000 0.273 79 Y C 1.743 177.566 175.900 -0.128 0.000 1.119 79 Y CA 0.873 58.905 58.100 -0.113 0.000 1.286 79 Y CB 0.087 38.523 38.460 -0.040 0.000 1.061 79 Y HN 0.468 nan 8.280 nan 0.000 0.542 80 N N -0.980 117.787 118.700 0.112 0.000 2.504 80 N HA 0.225 4.965 4.740 -0.001 0.000 0.115 80 N C -1.244 174.303 175.510 0.061 0.000 1.699 80 N CA 0.058 53.169 53.050 0.102 0.000 1.209 80 N CB 0.506 39.170 38.487 0.295 0.000 0.989 80 N HN 0.085 nan 8.380 nan 0.000 0.366 81 D N -1.459 119.009 120.400 0.114 0.000 2.671 81 D HA 0.199 4.839 4.640 -0.001 0.000 0.273 81 D C -0.327 176.032 176.300 0.097 0.000 1.264 81 D CA -0.617 53.423 54.000 0.068 0.000 0.788 81 D CB 1.191 42.017 40.800 0.043 0.000 1.324 81 D HN 0.220 nan 8.370 nan 0.000 0.424 82 E N -0.765 119.469 120.200 0.056 0.000 2.110 82 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 82 E C 1.658 178.311 176.600 0.089 0.000 0.988 82 E CA 0.815 57.248 56.400 0.054 0.000 0.804 82 E CB 0.051 29.766 29.700 0.024 0.000 0.745 82 E HN 0.455 nan 8.360 nan 0.000 0.458 83 L N -0.147 121.131 121.223 0.091 0.000 2.072 83 L HA -0.082 4.258 4.340 -0.001 0.000 0.205 83 L C 1.958 178.938 176.870 0.184 0.000 1.079 83 L CA 1.371 56.273 54.840 0.103 0.000 0.752 83 L CB -0.487 41.608 42.059 0.061 0.000 0.906 83 L HN 0.136 nan 8.230 nan 0.000 0.436 84 F N 0.400 120.369 119.950 0.031 0.000 2.126 84 F HA -0.206 4.320 4.527 -0.001 0.000 0.299 84 F C 2.307 178.137 175.800 0.049 0.000 1.096 84 F CA 1.224 59.245 58.000 0.034 0.000 1.255 84 F CB -0.837 38.176 39.000 0.023 0.000 0.997 84 F HN 0.174 nan 8.300 nan 0.000 0.479 85 A N -0.574 122.275 122.820 0.049 0.000 1.865 85 A HA -0.307 4.012 4.320 -0.001 0.000 0.217 85 A C 2.130 179.678 177.584 -0.060 0.000 1.191 85 A CA 2.034 54.045 52.037 -0.045 0.000 0.623 85 A CB -1.590 17.419 19.000 0.015 0.000 0.826 85 A HN 0.628 nan 8.150 nan 0.000 0.444 86 H N -0.461 118.574 119.070 -0.059 0.000 2.321 86 H HA -0.231 4.324 4.556 -0.001 0.000 0.295 86 H C 2.196 177.475 175.328 -0.082 0.000 1.102 86 H CA 2.520 58.535 56.048 -0.055 0.000 1.266 86 H CB -0.128 29.614 29.762 -0.033 0.000 1.363 86 H HN 0.612 nan 8.280 nan 0.000 0.492 87 Q N -0.958 118.869 119.800 0.046 0.000 2.119 87 Q HA -0.111 4.229 4.340 -0.001 0.000 0.201 87 Q C 2.690 178.587 176.000 -0.172 0.000 0.972 87 Q CA 1.320 57.106 55.803 -0.027 0.000 0.847 87 Q CB 0.018 28.753 28.738 -0.004 0.000 0.903 87 Q HN 0.517 nan 8.270 nan 0.000 0.433 88 C N -0.464 118.652 119.300 -0.308 0.000 2.446 88 C HA -0.062 4.398 4.460 -0.001 0.000 0.277 88 C C 2.609 177.495 174.990 -0.173 0.000 1.275 88 C CA 0.401 59.228 59.018 -0.319 0.000 1.727 88 C CB -0.571 26.901 27.740 -0.447 0.000 2.010 88 C HN 0.335 nan 8.230 nan 0.000 0.486 89 V N 0.723 120.541 119.914 -0.161 0.000 2.453 89 V HA -0.223 3.896 4.120 -0.001 0.000 0.247 89 V C 2.502 178.542 176.094 -0.089 0.000 1.048 89 V CA 1.511 63.743 62.300 -0.114 0.000 1.049 89 V CB -0.591 31.157 31.823 -0.125 0.000 0.672 89 V HN 0.462 nan 8.190 nan 0.000 0.457 90 M N 0.220 119.735 119.600 -0.142 0.000 2.080 90 M HA -0.194 4.286 4.480 -0.001 0.000 0.260 90 M C 2.484 178.791 176.300 0.012 0.000 1.068 90 M CA 2.358 57.618 55.300 -0.066 0.000 1.109 90 M CB -1.491 31.015 32.600 -0.157 0.000 1.342 90 M HN 0.417 nan 8.290 nan 0.000 0.405 91 A N 0.517 123.315 122.820 -0.037 0.000 1.892 91 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 91 A C 2.271 179.861 177.584 0.011 0.000 1.188 91 A CA 1.789 53.817 52.037 -0.015 0.000 0.631 91 A CB -0.961 18.007 19.000 -0.053 0.000 0.822 91 A HN 0.459 nan 8.150 nan 0.000 0.447 92 I N -0.462 120.103 120.570 -0.008 0.000 2.099 92 I HA -0.298 3.872 4.170 -0.001 0.000 0.239 92 I C 2.467 178.599 176.117 0.024 0.000 1.066 92 I CA 1.412 62.713 61.300 0.002 0.000 1.324 92 I CB -0.433 37.562 38.000 -0.010 0.000 1.037 92 I HN 0.324 nan 8.210 nan 0.000 0.401 93 L N 0.318 121.563 121.223 0.037 0.000 1.991 93 L HA -0.331 4.008 4.340 -0.001 0.000 0.221 93 L C 2.659 179.562 176.870 0.055 0.000 1.079 93 L CA 1.975 56.833 54.840 0.029 0.000 0.778 93 L CB -0.807 41.295 42.059 0.072 0.000 0.893 93 L HN 0.349 nan 8.230 nan 0.000 0.437 94 E N 0.086 120.404 120.200 0.196 0.000 2.130 94 E HA -0.260 4.090 4.350 -0.001 0.000 0.196 94 E C 1.829 178.478 176.600 0.082 0.000 0.998 94 E CA 1.301 57.809 56.400 0.180 0.000 0.806 94 E CB 0.165 29.963 29.700 0.165 0.000 0.738 94 E HN 0.280 nan 8.360 nan 0.000 0.459 95 K N 0.132 120.566 120.400 0.057 0.000 2.426 95 K HA 0.058 4.377 4.320 -0.001 0.000 0.193 95 K C 2.023 178.647 176.600 0.041 0.000 1.028 95 K CA 0.042 56.351 56.287 0.038 0.000 1.047 95 K CB 0.140 32.655 32.500 0.026 0.000 0.821 95 K HN 0.282 nan 8.250 nan 0.000 0.513 96 L N 0.854 122.111 121.223 0.058 0.000 2.093 96 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 96 L C -0.752 176.187 176.870 0.115 0.000 1.085 96 L CA 1.281 56.200 54.840 0.132 0.000 0.755 96 L CB -1.321 40.807 42.059 0.116 0.000 0.904 96 L HN 0.028 nan 8.230 nan 0.000 0.435 97 P HA -0.170 nan 4.420 nan 0.000 0.215 97 P C 1.946 179.219 177.300 -0.045 0.000 1.153 97 P CA 1.477 64.580 63.100 0.005 0.000 0.853 97 P CB 0.078 31.777 31.700 -0.003 0.000 0.788 98 S N -1.116 114.564 115.700 -0.033 0.000 2.370 98 S HA -0.147 4.323 4.470 -0.001 0.000 0.226 98 S C 1.857 176.395 174.600 -0.103 0.000 1.033 98 S CA 1.143 59.311 58.200 -0.054 0.000 1.011 98 S CB -1.013 62.173 63.200 -0.023 0.000 0.852 98 S HN -0.043 nan 8.310 nan 0.000 0.457 99 I N 1.102 121.605 120.570 -0.112 0.000 2.353 99 I HA -0.116 4.053 4.170 -0.001 0.000 0.248 99 I C 2.490 178.364 176.117 -0.404 0.000 1.119 99 I CA 1.306 62.491 61.300 -0.192 0.000 1.417 99 I CB -0.295 37.634 38.000 -0.119 0.000 1.078 99 I HN 0.290 nan 8.210 nan 0.000 0.421 100 K N 1.656 121.760 120.400 -0.493 0.000 2.032 100 K HA -0.188 4.132 4.320 -0.001 0.000 0.209 100 K C 2.145 178.520 176.600 -0.375 0.000 1.048 100 K CA 1.672 57.565 56.287 -0.656 0.000 0.927 100 K CB -0.192 32.056 32.500 -0.420 0.000 0.712 100 K HN 0.149 nan 8.250 nan 0.000 0.441 101 R N -0.417 119.935 120.500 -0.247 0.000 2.091 101 R HA -0.086 4.253 4.340 -0.001 0.000 0.238 101 R C 2.330 178.518 176.300 -0.187 0.000 1.136 101 R CA 1.951 57.933 56.100 -0.196 0.000 0.959 101 R CB -0.751 29.468 30.300 -0.137 0.000 0.856 101 R HN 0.307 nan 8.270 nan 0.000 0.437 102 T N 1.735 116.182 114.554 -0.177 0.000 2.746 102 T HA -0.064 4.286 4.350 -0.001 0.000 0.267 102 T C 1.907 176.530 174.700 -0.130 0.000 1.039 102 T CA 0.958 62.960 62.100 -0.165 0.000 1.142 102 T CB -0.127 68.665 68.868 -0.128 0.000 0.866 102 T HN 0.133 nan 8.240 nan 0.000 0.444 103 L N 0.322 121.485 121.223 -0.101 0.000 2.201 103 L HA -0.058 4.282 4.340 -0.001 0.000 0.212 103 L C 2.592 179.595 176.870 0.223 0.000 1.105 103 L CA 1.180 56.082 54.840 0.104 0.000 0.775 103 L CB -0.398 41.715 42.059 0.090 0.000 0.913 103 L HN 0.223 nan 8.230 nan 0.000 0.440 104 K N -0.361 120.068 120.400 0.048 0.000 2.057 104 K HA -0.153 4.166 4.320 -0.001 0.000 0.206 104 K C 2.185 178.771 176.600 -0.024 0.000 1.050 104 K CA 1.907 58.190 56.287 -0.008 0.000 0.935 104 K CB -0.307 31.987 32.500 -0.342 0.000 0.715 104 K HN 0.440 nan 8.250 nan 0.000 0.439 105 T N -0.331 114.110 114.554 -0.188 0.000 2.867 105 T HA -0.124 4.225 4.350 -0.001 0.000 0.268 105 T C 1.394 175.873 174.700 -0.368 0.000 1.057 105 T CA 1.317 63.150 62.100 -0.445 0.000 1.136 105 T CB -0.168 68.100 68.868 -1.001 0.000 0.874 105 T HN 0.023 nan 8.240 nan 0.000 0.466 106 D N 1.182 121.487 120.400 -0.159 0.000 2.183 106 D HA 0.089 4.729 4.640 -0.001 0.000 0.203 106 D C 2.101 178.358 176.300 -0.073 0.000 0.969 106 D CA 0.553 54.537 54.000 -0.027 0.000 0.842 106 D CB -0.213 40.725 40.800 0.231 0.000 0.957 106 D HN 0.383 nan 8.370 nan 0.000 0.484 107 L N 0.258 121.402 121.223 -0.131 0.000 2.093 107 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 107 L C 2.386 179.111 176.870 -0.242 0.000 1.085 107 L CA 0.541 55.163 54.840 -0.364 0.000 0.755 107 L CB -0.130 41.709 42.059 -0.366 0.000 0.904 107 L HN -0.033 nan 8.230 nan 0.000 0.435 108 I N -0.436 120.081 120.570 -0.089 0.000 2.252 108 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 108 I C 2.688 178.825 176.117 0.033 0.000 1.102 108 I CA 1.227 62.539 61.300 0.021 0.000 1.385 108 I CB -0.317 37.779 38.000 0.159 0.000 1.064 108 I HN 0.168 nan 8.210 nan 0.000 0.414 109 A N 0.403 123.148 122.820 -0.125 0.000 1.898 109 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 109 A C 2.512 179.936 177.584 -0.266 0.000 1.181 109 A CA 1.662 53.599 52.037 -0.167 0.000 0.620 109 A CB -0.908 17.847 19.000 -0.408 0.000 0.819 109 A HN 0.405 nan 8.150 nan 0.000 0.442 110 A N -1.225 121.274 122.820 -0.535 0.000 1.865 110 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 110 A C 2.156 179.229 177.584 -0.851 0.000 1.191 110 A CA 1.759 53.034 52.037 -1.271 0.000 0.623 110 A CB -1.027 17.464 19.000 -0.848 0.000 0.826 110 A HN 0.700 nan 8.150 nan 0.000 0.444 111 Y N 0.548 120.524 120.300 -0.541 0.000 2.114 111 Y HA -0.196 4.354 4.550 -0.001 0.000 0.282 111 Y C 2.670 178.442 175.900 -0.214 0.000 1.165 111 Y CA 1.706 59.591 58.100 -0.357 0.000 1.148 111 Y CB -0.419 37.861 38.460 -0.300 0.000 0.972 111 Y HN 0.313 nan 8.280 nan 0.000 0.504 112 A N -0.654 122.147 122.820 -0.030 0.000 1.968 112 A HA 0.004 4.323 4.320 -0.001 0.000 0.217 112 A C 2.289 179.856 177.584 -0.030 0.000 1.169 112 A CA 1.369 53.432 52.037 0.044 0.000 0.638 112 A CB -1.328 17.826 19.000 0.257 0.000 0.812 112 A HN 0.544 nan 8.150 nan 0.000 0.446 113 G N -1.409 107.345 108.800 -0.077 0.000 2.985 113 G HA2 0.204 4.164 3.960 -0.001 0.000 0.209 113 G HA3 0.204 4.164 3.960 -0.001 0.000 0.209 113 G C -0.107 174.846 174.900 0.088 0.000 1.165 113 G CA 0.721 45.857 45.100 0.061 0.000 0.776 113 G HN 0.390 nan 8.290 nan 0.000 0.541 114 D N -0.544 119.786 120.400 -0.117 0.000 2.389 114 D HA 0.345 4.984 4.640 -0.001 0.000 0.256 114 D C -1.718 174.507 176.300 -0.125 0.000 1.239 114 D CA -2.044 51.941 54.000 -0.024 0.000 0.925 114 D CB 2.017 42.815 40.800 -0.002 0.000 1.145 114 D HN -0.133 nan 8.370 nan 0.000 0.542 115 P HA -0.049 nan 4.420 nan 0.000 0.218 115 P C 1.006 178.271 177.300 -0.058 0.000 1.148 115 P CA 0.807 63.866 63.100 -0.069 0.000 0.822 115 P CB 0.275 31.972 31.700 -0.006 0.000 0.784 116 A N -0.590 122.232 122.820 0.003 0.000 2.168 116 A HA 0.255 4.574 4.320 -0.001 0.000 0.215 116 A C 1.325 178.930 177.584 0.034 0.000 1.152 116 A CA 0.544 52.602 52.037 0.035 0.000 0.716 116 A CB -1.030 18.023 19.000 0.088 0.000 0.794 116 A HN 0.237 nan 8.150 nan 0.000 0.465 117 A N 0.888 123.681 122.820 -0.046 0.000 2.409 117 A HA 0.512 4.831 4.320 -0.001 0.000 0.267 117 A C -0.724 176.829 177.584 -0.051 0.000 1.127 117 A CA -1.039 50.958 52.037 -0.067 0.000 0.795 117 A CB 0.294 19.153 19.000 -0.235 0.000 1.061 117 A HN 0.272 nan 8.150 nan 0.000 0.502 118 P HA 0.149 nan 4.420 nan 0.000 0.221 118 P C 0.684 178.059 177.300 0.126 0.000 1.155 118 P CA 1.433 64.580 63.100 0.078 0.000 0.812 118 P CB 0.403 32.130 31.700 0.044 0.000 0.801 119 G N -1.319 107.521 108.800 0.066 0.000 2.451 119 G HA2 0.274 4.233 3.960 -0.001 0.000 0.292 119 G HA3 0.274 4.233 3.960 -0.001 0.000 0.292 119 G C 0.069 174.814 174.900 -0.259 0.000 1.427 119 G CA -0.659 44.381 45.100 -0.100 0.000 0.792 119 G HN -0.022 nan 8.290 nan 0.000 0.498 120 L N 0.840 121.799 121.223 -0.441 0.000 2.141 120 L HA -0.062 4.277 4.340 -0.001 0.000 0.209 120 L C 3.216 179.649 176.870 -0.729 0.000 1.094 120 L CA 1.889 56.365 54.840 -0.607 0.000 0.763 120 L CB -0.458 41.167 42.059 -0.722 0.000 0.908 120 L HN 0.704 nan 8.230 nan 0.000 0.437 121 S N 0.537 115.861 115.700 -0.627 0.000 2.387 121 S HA -0.258 4.211 4.470 -0.001 0.000 0.230 121 S C 1.924 176.130 174.600 -0.658 0.000 1.035 121 S CA 1.377 59.076 58.200 -0.835 0.000 1.014 121 S CB -0.739 62.358 63.200 -0.170 0.000 0.836 121 S HN 0.311 nan 8.310 nan 0.000 0.466 122 L N 1.800 122.776 121.223 -0.413 0.000 2.027 122 L HA 0.130 4.469 4.340 -0.001 0.000 0.206 122 L C 2.318 178.966 176.870 -0.369 0.000 1.074 122 L CA 1.428 56.101 54.840 -0.280 0.000 0.745 122 L CB -0.603 41.378 42.059 -0.130 0.000 0.898 122 L HN 0.381 nan 8.230 nan 0.000 0.433 123 I N -0.760 119.366 120.570 -0.740 0.000 2.118 123 I HA -0.376 3.793 4.170 -0.001 0.000 0.241 123 I C 2.473 178.298 176.117 -0.487 0.000 1.070 123 I CA 1.921 62.678 61.300 -0.906 0.000 1.327 123 I CB -0.613 36.757 38.000 -1.049 0.000 1.034 123 I HN 0.214 nan 8.210 nan 0.000 0.405 124 I N 0.416 120.581 120.570 -0.676 0.000 2.163 124 I HA -0.280 3.890 4.170 -0.001 0.000 0.243 124 I C 2.870 178.955 176.117 -0.054 0.000 1.085 124 I CA 1.415 62.401 61.300 -0.523 0.000 1.347 124 I CB -0.429 37.006 38.000 -0.942 0.000 1.044 124 I HN 0.233 nan 8.210 nan 0.000 0.408 125 R N 0.259 120.629 120.500 -0.217 0.000 2.090 125 R HA -0.092 4.247 4.340 -0.001 0.000 0.228 125 R C 1.946 178.358 176.300 0.187 0.000 1.110 125 R CA 1.794 57.872 56.100 -0.036 0.000 0.973 125 R CB -0.345 29.815 30.300 -0.234 0.000 0.869 125 R HN 0.590 nan 8.270 nan 0.000 0.440 126 C N -4.133 115.274 119.300 0.179 0.000 4.015 126 C HA 0.379 4.838 4.460 -0.001 0.000 0.323 126 C C 0.504 175.675 174.990 0.302 0.000 1.724 126 C CA -1.041 58.118 59.018 0.235 0.000 1.828 126 C CB -0.964 26.881 27.740 0.174 0.000 3.083 126 C HN 0.176 nan 8.230 nan 0.000 0.640 127 Y N 3.317 123.670 120.300 0.088 0.000 2.436 127 Y HA 0.286 4.835 4.550 -0.001 0.000 0.336 127 Y C -0.772 175.220 175.900 0.154 0.000 1.049 127 Y CA -1.679 56.479 58.100 0.096 0.000 1.294 127 Y CB 1.194 39.696 38.460 0.069 0.000 1.179 127 Y HN 0.255 nan 8.280 nan 0.000 0.520 128 P HA -0.132 nan 4.420 nan 0.000 0.217 128 P C 1.614 179.003 177.300 0.148 0.000 1.154 128 P CA 1.662 64.841 63.100 0.131 0.000 0.841 128 P CB 0.148 31.855 31.700 0.011 0.000 0.788 129 G N 0.024 108.885 108.800 0.102 0.000 2.606 129 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.221 129 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.221 129 G C 1.420 176.443 174.900 0.206 0.000 1.152 129 G CA 0.887 46.041 45.100 0.091 0.000 0.765 129 G HN 0.207 nan 8.290 nan 0.000 0.595 130 F N 1.310 121.347 119.950 0.145 0.000 2.206 130 F HA 0.031 4.557 4.527 -0.001 0.000 0.298 130 F C 2.926 178.808 175.800 0.136 0.000 1.090 130 F CA 1.453 59.527 58.000 0.124 0.000 1.323 130 F CB -0.063 38.983 39.000 0.077 0.000 1.028 130 F HN 0.103 nan 8.300 nan 0.000 0.492 131 Q N 0.613 120.501 119.800 0.147 0.000 2.084 131 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 131 Q C 2.548 178.578 176.000 0.050 0.000 0.978 131 Q CA 1.496 57.339 55.803 0.067 0.000 0.844 131 Q CB -1.493 27.370 28.738 0.208 0.000 0.898 131 Q HN 0.473 nan 8.270 nan 0.000 0.426 132 A N 0.740 123.631 122.820 0.119 0.000 1.917 132 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 132 A C 2.466 180.121 177.584 0.119 0.000 1.182 132 A CA 1.949 54.066 52.037 0.133 0.000 0.633 132 A CB -0.719 18.347 19.000 0.111 0.000 0.819 132 A HN 0.225 nan 8.150 nan 0.000 0.448 133 V N -0.289 119.659 119.914 0.057 0.000 2.488 133 V HA -0.157 3.963 4.120 -0.001 0.000 0.246 133 V C 2.353 178.456 176.094 0.015 0.000 1.046 133 V CA 1.434 63.807 62.300 0.122 0.000 1.053 133 V CB -0.528 31.367 31.823 0.120 0.000 0.679 133 V HN 0.558 nan 8.190 nan 0.000 0.458 134 I N -0.130 120.316 120.570 -0.206 0.000 2.151 134 I HA -0.260 3.910 4.170 -0.001 0.000 0.243 134 I C 2.287 178.407 176.117 0.006 0.000 1.080 134 I CA 1.628 62.833 61.300 -0.157 0.000 1.339 134 I CB -0.278 37.605 38.000 -0.195 0.000 1.039 134 I HN 0.158 nan 8.210 nan 0.000 0.409 135 V N -0.295 119.645 119.914 0.043 0.000 2.488 135 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 135 V C 2.181 178.310 176.094 0.059 0.000 1.046 135 V CA 1.484 63.827 62.300 0.072 0.000 1.053 135 V CB -0.863 31.055 31.823 0.158 0.000 0.679 135 V HN 0.426 nan 8.190 nan 0.000 0.458 136 Y N 2.049 122.355 120.300 0.009 0.000 2.114 136 Y HA -0.296 4.254 4.550 -0.001 0.000 0.282 136 Y C 2.665 178.573 175.900 0.014 0.000 1.165 136 Y CA 1.873 59.971 58.100 -0.002 0.000 1.148 136 Y CB -0.375 38.073 38.460 -0.020 0.000 0.972 136 Y HN 0.094 nan 8.280 nan 0.000 0.504 137 R N -0.300 119.937 120.500 -0.438 0.000 2.096 137 R HA -0.154 4.186 4.340 -0.001 0.000 0.235 137 R C 2.079 178.210 176.300 -0.282 0.000 1.127 137 R CA 1.506 57.310 56.100 -0.492 0.000 0.968 137 R CB -0.338 29.860 30.300 -0.168 0.000 0.861 137 R HN 0.375 nan 8.270 nan 0.000 0.440 138 I N 0.762 121.250 120.570 -0.137 0.000 2.163 138 I HA -0.165 4.004 4.170 -0.001 0.000 0.240 138 I C 2.604 178.664 176.117 -0.095 0.000 1.081 138 I CA 1.251 62.513 61.300 -0.063 0.000 1.353 138 I CB -1.525 36.477 38.000 0.003 0.000 1.054 138 I HN 0.099 nan 8.210 nan 0.000 0.407 139 A N 0.055 122.805 122.820 -0.116 0.000 1.948 139 A HA -0.319 4.000 4.320 -0.001 0.000 0.220 139 A C 2.281 179.822 177.584 -0.073 0.000 1.177 139 A CA 2.317 54.291 52.037 -0.104 0.000 0.636 139 A CB -1.254 17.692 19.000 -0.090 0.000 0.815 139 A HN 0.578 nan 8.150 nan 0.000 0.449 140 H N -0.432 118.453 119.070 -0.309 0.000 2.352 140 H HA -0.102 4.453 4.556 -0.001 0.000 0.299 140 H C 1.846 177.132 175.328 -0.069 0.000 1.097 140 H CA 2.000 57.905 56.048 -0.238 0.000 1.311 140 H CB -0.192 29.232 29.762 -0.562 0.000 1.377 140 H HN 0.157 nan 8.280 nan 0.000 0.504 141 V N 0.439 120.284 119.914 -0.115 0.000 2.343 141 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 141 V C 2.695 178.731 176.094 -0.096 0.000 1.051 141 V CA 1.838 64.079 62.300 -0.100 0.000 1.036 141 V CB -0.633 31.161 31.823 -0.047 0.000 0.654 141 V HN 0.427 nan 8.190 nan 0.000 0.451 142 L N -1.442 119.742 121.223 -0.065 0.000 2.042 142 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 142 L C 2.469 179.334 176.870 -0.009 0.000 1.076 142 L CA 2.163 56.977 54.840 -0.043 0.000 0.749 142 L CB -0.601 41.450 42.059 -0.013 0.000 0.893 142 L HN 0.404 nan 8.230 nan 0.000 0.432 143 Y N 1.137 121.366 120.300 -0.117 0.000 2.128 143 Y HA -0.296 4.254 4.550 -0.001 0.000 0.284 143 Y C 2.510 178.345 175.900 -0.107 0.000 1.154 143 Y CA 1.870 59.919 58.100 -0.086 0.000 1.149 143 Y CB -0.072 38.339 38.460 -0.082 0.000 0.976 143 Y HN 0.204 nan 8.280 nan 0.000 0.505 144 E N -1.363 118.796 120.200 -0.069 0.000 2.265 144 E HA -0.235 4.114 4.350 -0.001 0.000 0.196 144 E C 2.074 178.640 176.600 -0.057 0.000 0.996 144 E CA 1.049 57.398 56.400 -0.086 0.000 0.832 144 E CB -0.369 29.243 29.700 -0.147 0.000 0.756 144 E HN 0.457 nan 8.360 nan 0.000 0.491 145 C N -0.133 119.134 119.300 -0.056 0.000 2.472 145 C HA 0.103 4.562 4.460 -0.001 0.000 0.278 145 C C 1.836 176.925 174.990 0.164 0.000 1.447 145 C CA 0.699 59.709 59.018 -0.013 0.000 1.773 145 C CB -0.956 26.689 27.740 -0.159 0.000 1.793 145 C HN 0.749 nan 8.230 nan 0.000 0.544 146 G N 0.138 108.976 108.800 0.063 0.000 2.179 146 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.220 146 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.220 146 G C -0.040 174.945 174.900 0.142 0.000 0.990 146 G CA 0.128 45.265 45.100 0.060 0.000 0.646 146 G HN 0.485 nan 8.290 nan 0.000 0.517 147 E N 0.308 120.651 120.200 0.238 0.000 2.366 147 E HA 0.490 4.840 4.350 -0.001 0.000 0.266 147 E C 0.943 177.596 176.600 0.088 0.000 1.051 147 E CA -0.366 56.223 56.400 0.314 0.000 0.884 147 E CB 0.418 30.287 29.700 0.282 0.000 1.006 147 E HN 0.314 nan 8.360 nan 0.000 0.417 148 R N 2.652 123.245 120.500 0.155 0.000 2.539 148 R HA 0.091 4.431 4.340 -0.001 0.000 0.342 148 R C 0.605 176.813 176.300 -0.153 0.000 0.941 148 R CA 0.054 56.166 56.100 0.019 0.000 1.146 148 R CB 0.323 30.602 30.300 -0.034 0.000 1.541 148 R HN 0.536 nan 8.270 nan 0.000 0.525 149 Y N -1.198 119.048 120.300 -0.091 0.000 2.624 149 Y HA 0.008 4.557 4.550 -0.001 0.000 0.260 149 Y C 2.089 177.722 175.900 -0.445 0.000 1.090 149 Y CA 0.210 58.119 58.100 -0.318 0.000 1.347 149 Y CB -0.459 37.715 38.460 -0.477 0.000 1.349 149 Y HN -0.116 nan 8.280 nan 0.000 0.502 150 Y N 1.456 121.526 120.300 -0.383 0.000 2.256 150 Y HA -0.291 4.259 4.550 -0.001 0.000 0.288 150 Y C 2.485 178.320 175.900 -0.108 0.000 1.155 150 Y CA 1.022 58.954 58.100 -0.280 0.000 1.203 150 Y CB -0.713 37.705 38.460 -0.071 0.000 0.980 150 Y HN 0.394 nan 8.280 nan 0.000 0.530 151 C N -0.253 118.906 119.300 -0.234 0.000 2.450 151 C HA 0.068 4.528 4.460 -0.001 0.000 0.279 151 C C 2.598 177.444 174.990 -0.241 0.000 1.335 151 C CA 0.784 59.641 59.018 -0.267 0.000 1.749 151 C CB -1.398 26.306 27.740 -0.060 0.000 1.963 151 C HN 0.477 nan 8.230 nan 0.000 0.501 152 R N 1.832 122.203 120.500 -0.215 0.000 2.115 152 R HA -0.066 4.273 4.340 -0.001 0.000 0.230 152 R C 2.226 178.409 176.300 -0.195 0.000 1.111 152 R CA 1.971 57.926 56.100 -0.241 0.000 0.976 152 R CB -0.804 29.351 30.300 -0.242 0.000 0.870 152 R HN 0.782 nan 8.270 nan 0.000 0.445 153 E N -0.299 119.786 120.200 -0.192 0.000 2.107 153 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 153 E C 1.757 178.272 176.600 -0.141 0.000 0.982 153 E CA 1.202 57.542 56.400 -0.100 0.000 0.809 153 E CB -0.037 29.685 29.700 0.037 0.000 0.756 153 E HN 0.347 nan 8.360 nan 0.000 0.459 154 M N 0.004 119.426 119.600 -0.297 0.000 2.088 154 M HA -0.245 4.234 4.480 -0.001 0.000 0.256 154 M C 2.289 178.497 176.300 -0.155 0.000 1.071 154 M CA 1.564 56.720 55.300 -0.239 0.000 1.097 154 M CB -0.367 32.039 32.600 -0.324 0.000 1.315 154 M HN 0.245 nan 8.290 nan 0.000 0.406 155 M N -0.285 119.236 119.600 -0.131 0.000 2.296 155 M HA -0.084 4.395 4.480 -0.001 0.000 0.265 155 M C 1.832 178.097 176.300 -0.059 0.000 1.064 155 M CA 1.290 56.547 55.300 -0.072 0.000 1.109 155 M CB -1.263 31.286 32.600 -0.085 0.000 1.396 155 M HN 0.175 nan 8.290 nan 0.000 0.430 156 E N 0.014 120.170 120.200 -0.073 0.000 2.204 156 E HA -0.057 4.292 4.350 -0.001 0.000 0.194 156 E C 2.182 178.718 176.600 -0.106 0.000 0.989 156 E CA 0.759 57.150 56.400 -0.014 0.000 0.824 156 E CB -0.239 29.455 29.700 -0.011 0.000 0.756 156 E HN 0.388 nan 8.360 nan 0.000 0.477 157 S N 0.503 116.029 115.700 -0.290 0.000 2.348 157 S HA -0.116 4.353 4.470 -0.001 0.000 0.221 157 S C 2.255 176.519 174.600 -0.560 0.000 1.033 157 S CA 1.109 58.893 58.200 -0.693 0.000 1.010 157 S CB -0.241 62.152 63.200 -1.345 0.000 0.891 157 S HN 0.070 nan 8.310 nan 0.000 0.442 158 V N 1.831 121.589 119.914 -0.260 0.000 2.317 158 V HA -0.256 3.864 4.120 -0.001 0.000 0.251 158 V C 2.362 178.560 176.094 0.174 0.000 1.065 158 V CA 2.271 64.649 62.300 0.131 0.000 1.049 158 V CB -0.884 31.035 31.823 0.160 0.000 0.651 158 V HN 0.530 nan 8.190 nan 0.000 0.450 159 H N -0.107 118.951 119.070 -0.019 0.000 2.357 159 H HA -0.109 4.446 4.556 -0.001 0.000 0.301 159 H C 2.592 177.924 175.328 0.006 0.000 1.082 159 H CA 1.977 58.019 56.048 -0.009 0.000 1.342 159 H CB -0.305 29.435 29.762 -0.035 0.000 1.389 159 H HN 0.409 nan 8.280 nan 0.000 0.511 160 S N -1.047 114.692 115.700 0.064 0.000 2.357 160 S HA -0.156 4.314 4.470 -0.001 0.000 0.221 160 S C 2.081 176.745 174.600 0.107 0.000 1.031 160 S CA 0.893 59.095 58.200 0.003 0.000 0.982 160 S CB -0.643 62.540 63.200 -0.028 0.000 0.853 160 S HN 0.536 nan 8.310 nan 0.000 0.458 161 Y N 2.364 122.687 120.300 0.038 0.000 2.224 161 Y HA -0.083 4.466 4.550 -0.001 0.000 0.289 161 Y C 2.464 178.431 175.900 0.110 0.000 1.146 161 Y CA 2.065 60.237 58.100 0.120 0.000 1.182 161 Y CB -0.298 38.333 38.460 0.285 0.000 0.983 161 Y HN 0.539 nan 8.280 nan 0.000 0.524 162 T N -6.255 108.360 114.554 0.102 0.000 2.986 162 T HA 0.219 4.569 4.350 -0.001 0.000 0.264 162 T C 0.821 175.543 174.700 0.038 0.000 0.964 162 T CA 0.409 62.515 62.100 0.010 0.000 0.895 162 T CB -0.250 68.684 68.868 0.111 0.000 1.163 162 T HN 0.098 nan 8.240 nan 0.000 0.517 163 S N 0.511 116.275 115.700 0.107 0.000 3.382 163 S HA -0.133 4.336 4.470 -0.001 0.000 0.293 163 S C 0.100 174.782 174.600 0.137 0.000 1.262 163 S CA 0.674 58.964 58.200 0.150 0.000 0.969 163 S CB -2.249 60.985 63.200 0.056 0.000 1.136 163 S HN 0.775 nan 8.310 nan 0.000 0.635 164 I N 1.721 122.348 120.570 0.095 0.000 2.359 164 I HA 0.464 4.633 4.170 -0.001 0.000 0.294 164 I C -0.110 175.933 176.117 -0.124 0.000 0.987 164 I CA -0.422 60.873 61.300 -0.009 0.000 1.225 164 I CB 1.422 39.422 38.000 -0.000 0.000 1.366 164 I HN -0.015 nan 8.210 nan 0.000 0.466 165 D N 7.920 128.168 120.400 -0.253 0.000 2.420 165 D HA 0.430 5.070 4.640 -0.001 0.000 0.255 165 D C -0.958 175.193 176.300 -0.247 0.000 1.185 165 D CA -0.201 53.518 54.000 -0.469 0.000 0.904 165 D CB 0.643 40.983 40.800 -0.766 0.000 1.102 165 D HN 0.286 nan 8.370 nan 0.000 0.534 166 I N 3.107 123.571 120.570 -0.177 0.000 2.355 166 I HA 0.234 4.404 4.170 -0.001 0.000 0.288 166 I C 0.086 176.159 176.117 -0.073 0.000 0.999 166 I CA -1.054 60.164 61.300 -0.137 0.000 1.163 166 I CB 1.382 39.283 38.000 -0.166 0.000 1.316 166 I HN 0.362 nan 8.210 nan 0.000 0.454 167 H N 8.626 127.606 119.070 -0.149 0.000 2.803 167 H HA 0.138 4.693 4.556 -0.001 0.000 0.330 167 H C -1.476 173.821 175.328 -0.052 0.000 1.057 167 H CA -1.007 54.975 56.048 -0.111 0.000 1.458 167 H CB 1.243 30.909 29.762 -0.159 0.000 1.470 167 H HN 0.336 nan 8.280 nan 0.000 0.560 168 P HA -0.091 nan 4.420 nan 0.000 0.231 168 P C 0.965 178.336 177.300 0.119 0.000 1.158 168 P CA 1.314 64.505 63.100 0.150 0.000 0.763 168 P CB 0.167 31.893 31.700 0.044 0.000 0.805 169 G N -0.294 108.388 108.800 -0.197 0.000 2.838 169 G HA2 0.229 4.188 3.960 -0.001 0.000 0.210 169 G HA3 0.229 4.188 3.960 -0.001 0.000 0.210 169 G C 0.701 175.508 174.900 -0.154 0.000 1.153 169 G CA 0.257 44.807 45.100 -0.916 0.000 0.778 169 G HN 0.444 nan 8.290 nan 0.000 0.539 170 A N 0.527 123.330 122.820 -0.027 0.000 2.531 170 A HA 0.459 4.778 4.320 -0.001 0.000 0.236 170 A C 0.735 178.262 177.584 -0.095 0.000 1.062 170 A CA 0.618 52.606 52.037 -0.081 0.000 0.760 170 A CB 0.257 19.137 19.000 -0.200 0.000 0.995 170 A HN 0.595 nan 8.150 nan 0.000 0.501 171 S N 2.433 118.046 115.700 -0.145 0.000 2.498 171 S HA 0.630 5.100 4.470 -0.001 0.000 0.324 171 S C -0.630 173.816 174.600 -0.257 0.000 1.071 171 S CA -0.612 57.461 58.200 -0.211 0.000 1.113 171 S CB -0.336 62.842 63.200 -0.036 0.000 0.976 171 S HN 0.490 nan 8.310 nan 0.000 0.462 172 I N 4.371 124.762 120.570 -0.299 0.000 2.466 172 I HA 0.439 4.609 4.170 -0.001 0.000 0.289 172 I C 0.206 176.165 176.117 -0.264 0.000 1.026 172 I CA -0.831 60.221 61.300 -0.412 0.000 1.078 172 I CB 2.058 39.552 38.000 -0.842 0.000 1.249 172 I HN 0.484 nan 8.210 nan 0.000 0.429 173 K N 2.602 122.867 120.400 -0.225 0.000 2.440 173 K HA 0.530 4.849 4.320 -0.001 0.000 0.252 173 K C 0.680 177.208 176.600 -0.121 0.000 1.044 173 K CA -0.421 55.789 56.287 -0.128 0.000 0.962 173 K CB 0.522 32.974 32.500 -0.079 0.000 1.269 173 K HN 0.753 nan 8.250 nan 0.000 0.505 174 G N -1.021 107.718 108.800 -0.102 0.000 2.553 174 G HA2 0.054 4.013 3.960 -0.001 0.000 0.278 174 G HA3 0.054 4.013 3.960 -0.001 0.000 0.278 174 G C -0.556 174.227 174.900 -0.195 0.000 1.349 174 G CA -0.200 44.803 45.100 -0.162 0.000 1.037 174 G HN 0.870 nan 8.290 nan 0.000 0.508 175 H N -2.234 116.618 119.070 -0.363 0.000 2.690 175 H HA -0.184 4.372 4.556 -0.001 0.000 0.309 175 H C -0.316 174.772 175.328 -0.399 0.000 1.138 175 H CA 1.069 56.675 56.048 -0.738 0.000 1.142 175 H CB -1.239 27.459 29.762 -1.773 0.000 1.410 175 H HN 0.275 nan 8.280 nan 0.000 0.409 176 F N 0.935 120.766 119.950 -0.198 0.000 2.394 176 F HA 0.459 4.985 4.527 -0.001 0.000 0.340 176 F C -0.467 175.378 175.800 0.075 0.000 1.105 176 F CA -1.325 56.632 58.000 -0.070 0.000 1.124 176 F CB 0.729 39.683 39.000 -0.077 0.000 1.145 176 F HN 0.039 nan 8.300 nan 0.000 0.505 177 F N 7.650 127.195 119.950 -0.675 0.000 2.607 177 F HA 0.531 5.057 4.527 -0.001 0.000 0.322 177 F C -1.761 173.582 175.800 -0.762 0.000 1.176 177 F CA -1.461 56.191 58.000 -0.581 0.000 0.977 177 F CB 0.920 39.760 39.000 -0.268 0.000 1.242 177 F HN 0.303 nan 8.300 nan 0.000 0.465 178 I N 5.542 125.522 120.570 -0.985 0.000 2.307 178 I HA 0.221 4.391 4.170 -0.001 0.000 0.289 178 I C -0.656 174.781 176.117 -1.133 0.000 1.021 178 I CA -0.358 60.383 61.300 -0.931 0.000 1.224 178 I CB 0.910 38.596 38.000 -0.524 0.000 1.376 178 I HN 0.448 nan 8.210 nan 0.000 0.470 179 D N 5.024 124.592 120.400 -1.387 0.000 2.198 179 D HA 0.300 4.940 4.640 -0.001 0.000 0.245 179 D C 0.495 176.448 176.300 -0.579 0.000 1.079 179 D CA 0.394 53.702 54.000 -1.154 0.000 0.854 179 D CB 0.536 40.617 40.800 -1.199 0.000 1.148 179 D HN 0.663 nan 8.370 nan 0.000 0.456 180 H N 2.266 121.192 119.070 -0.241 0.000 4.806 180 H HA -0.283 4.272 4.556 -0.001 0.000 0.061 180 H C 1.366 176.614 175.328 -0.133 0.000 0.604 180 H CA 1.846 57.804 56.048 -0.150 0.000 0.938 180 H CB -1.363 28.355 29.762 -0.073 0.000 0.431 180 H HN 0.654 nan 8.280 nan 0.000 0.803 181 G N -0.346 108.447 108.800 -0.012 0.000 2.234 181 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.235 181 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.235 181 G C 0.221 175.108 174.900 -0.022 0.000 0.997 181 G CA 0.224 45.284 45.100 -0.067 0.000 0.623 181 G HN 0.676 nan 8.290 nan 0.000 0.514 182 V N 1.349 121.264 119.914 0.002 0.000 2.599 182 V HA 0.413 4.532 4.120 -0.001 0.000 0.300 182 V C 1.850 177.949 176.094 0.008 0.000 1.034 182 V CA 2.094 64.398 62.300 0.006 0.000 1.115 182 V CB 0.828 32.651 31.823 -0.000 0.000 0.934 182 V HN 2.072 nan 8.190 nan 0.000 0.485 183 G N 3.842 112.653 108.800 0.019 0.000 2.175 183 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.244 183 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.244 183 G C 0.098 174.995 174.900 -0.006 0.000 0.982 183 G CA -0.010 45.099 45.100 0.014 0.000 0.641 183 G HN 0.762 nan 8.290 nan 0.000 0.527 184 V N 0.821 120.721 119.914 -0.022 0.000 2.637 184 V HA 0.501 4.620 4.120 -0.001 0.000 0.296 184 V C 0.558 176.608 176.094 -0.074 0.000 1.046 184 V CA 0.059 62.332 62.300 -0.045 0.000 1.066 184 V CB 1.632 33.419 31.823 -0.061 0.000 0.968 184 V HN 0.420 nan 8.190 nan 0.000 0.483 185 V N 6.771 126.640 119.914 -0.076 0.000 2.668 185 V HA 0.522 4.641 4.120 -0.001 0.000 0.304 185 V C -0.519 175.504 176.094 -0.118 0.000 1.071 185 V CA -0.390 61.843 62.300 -0.111 0.000 0.894 185 V CB 1.899 33.667 31.823 -0.091 0.000 1.008 185 V HN 0.663 nan 8.190 nan 0.000 0.425 186 I N 3.492 123.971 120.570 -0.152 0.000 2.466 186 I HA 0.630 4.800 4.170 -0.001 0.000 0.289 186 I C 0.835 176.798 176.117 -0.256 0.000 1.026 186 I CA -0.397 60.791 61.300 -0.186 0.000 1.078 186 I CB 2.086 39.974 38.000 -0.186 0.000 1.249 186 I HN 0.725 nan 8.210 nan 0.000 0.429 187 G N 3.069 111.601 108.800 -0.446 0.000 2.537 187 G HA2 0.128 4.088 3.960 -0.001 0.000 0.273 187 G HA3 0.128 4.088 3.960 -0.001 0.000 0.273 187 G C 0.662 175.178 174.900 -0.642 0.000 1.189 187 G CA -0.288 44.275 45.100 -0.896 0.000 0.881 187 G HN 0.837 nan 8.290 nan 0.000 0.535 188 E N -1.086 118.749 120.200 -0.608 0.000 2.209 188 E HA -0.179 4.170 4.350 -0.001 0.000 0.196 188 E C 1.820 178.316 176.600 -0.173 0.000 0.993 188 E CA 1.713 57.744 56.400 -0.614 0.000 0.819 188 E CB 0.026 29.143 29.700 -0.973 0.000 0.745 188 E HN 0.489 nan 8.360 nan 0.000 0.477 189 T N -2.326 112.374 114.554 0.243 0.000 3.174 189 T HA 0.536 4.886 4.350 -0.001 0.000 0.269 189 T C 0.295 175.060 174.700 0.108 0.000 1.017 189 T CA -0.040 62.151 62.100 0.151 0.000 0.899 189 T CB 0.650 69.573 68.868 0.091 0.000 1.077 189 T HN 0.267 nan 8.240 nan 0.000 0.552 190 A N 1.490 124.323 122.820 0.022 0.000 2.511 190 A HA 0.599 4.919 4.320 -0.001 0.000 0.242 190 A C -0.002 177.545 177.584 -0.063 0.000 1.069 190 A CA -0.108 51.907 52.037 -0.037 0.000 0.763 190 A CB -0.243 18.670 19.000 -0.145 0.000 1.001 190 A HN 0.692 nan 8.150 nan 0.000 0.498 191 I N 2.453 122.992 120.570 -0.052 0.000 2.466 191 I HA 0.406 4.575 4.170 -0.001 0.000 0.289 191 I C -0.754 175.308 176.117 -0.091 0.000 1.026 191 I CA -0.123 61.135 61.300 -0.069 0.000 1.078 191 I CB 1.699 39.684 38.000 -0.025 0.000 1.249 191 I HN 0.506 nan 8.210 nan 0.000 0.429 192 I N 5.064 125.544 120.570 -0.151 0.000 2.466 192 I HA 0.478 4.648 4.170 -0.001 0.000 0.289 192 I C 0.693 176.728 176.117 -0.137 0.000 1.026 192 I CA -0.387 60.821 61.300 -0.153 0.000 1.078 192 I CB 1.966 39.806 38.000 -0.267 0.000 1.249 192 I HN 0.614 nan 8.210 nan 0.000 0.429 193 G N 3.621 112.379 108.800 -0.069 0.000 2.504 193 G HA2 0.281 4.241 3.960 -0.001 0.000 0.257 193 G HA3 0.281 4.241 3.960 -0.001 0.000 0.257 193 G C -0.410 174.458 174.900 -0.053 0.000 1.451 193 G CA -0.120 44.951 45.100 -0.049 0.000 1.059 193 G HN 0.550 nan 8.290 nan 0.000 0.550 194 E N -2.012 118.160 120.200 -0.047 0.000 2.349 194 E HA 0.257 4.607 4.350 -0.001 0.000 0.262 194 E C -0.705 175.849 176.600 -0.078 0.000 1.088 194 E CA -0.484 55.881 56.400 -0.059 0.000 0.899 194 E CB 0.294 29.982 29.700 -0.020 0.000 1.044 194 E HN 0.397 nan 8.360 nan 0.000 0.420 195 W N 0.971 122.196 121.300 -0.126 0.000 5.121 195 W HA -0.293 4.366 4.660 -0.001 0.000 0.372 195 W C -0.371 176.097 176.519 -0.085 0.000 1.394 195 W CA 0.043 57.273 57.345 -0.193 0.000 0.885 195 W CB -1.445 27.613 29.460 -0.670 0.000 2.520 195 W HN 0.377 nan 8.180 nan 0.000 1.455 196 C N 1.780 121.200 119.300 0.201 0.000 2.415 196 C HA 0.657 5.116 4.460 -0.001 0.000 0.369 196 C C 0.894 175.974 174.990 0.151 0.000 1.279 196 C CA -0.543 58.608 59.018 0.222 0.000 1.886 196 C CB 0.348 28.270 27.740 0.304 0.000 2.468 196 C HN 0.253 nan 8.230 nan 0.000 0.553 197 R N 5.823 126.367 120.500 0.073 0.000 2.439 197 R HA 0.750 5.090 4.340 -0.001 0.000 0.310 197 R C -1.468 174.697 176.300 -0.225 0.000 0.955 197 R CA -0.491 55.548 56.100 -0.101 0.000 0.853 197 R CB 0.765 31.096 30.300 0.052 0.000 1.171 197 R HN 0.848 nan 8.270 nan 0.000 0.449 198 I N 4.493 124.767 120.570 -0.494 0.000 2.545 198 I HA 0.340 4.510 4.170 -0.001 0.000 0.292 198 I C -0.931 174.843 176.117 -0.572 0.000 1.040 198 I CA -0.921 60.169 61.300 -0.350 0.000 1.068 198 I CB 1.817 39.689 38.000 -0.214 0.000 1.251 198 I HN 0.614 nan 8.210 nan 0.000 0.424 199 Y N 3.324 123.536 120.300 -0.146 0.000 2.496 199 Y HA 0.245 4.795 4.550 -0.001 0.000 0.325 199 Y C 0.402 176.254 175.900 -0.081 0.000 1.271 199 Y CA -0.475 57.556 58.100 -0.115 0.000 1.368 199 Y CB 0.588 39.026 38.460 -0.038 0.000 1.415 199 Y HN 0.433 nan 8.280 nan 0.000 0.527 200 Q N -0.056 119.832 119.800 0.145 0.000 2.354 200 Q HA -0.070 4.270 4.340 -0.001 0.000 0.310 200 Q C 0.239 176.270 176.000 0.053 0.000 1.104 200 Q CA 1.104 56.949 55.803 0.070 0.000 0.968 200 Q CB 0.472 29.249 28.738 0.066 0.000 1.251 200 Q HN 0.885 nan 8.270 nan 0.000 0.411 201 S N -0.742 114.970 115.700 0.021 0.000 3.382 201 S HA -0.122 4.348 4.470 -0.001 0.000 0.293 201 S C 0.021 174.632 174.600 0.017 0.000 1.262 201 S CA 0.744 58.951 58.200 0.012 0.000 0.969 201 S CB -1.370 61.835 63.200 0.007 0.000 1.136 201 S HN 0.552 nan 8.310 nan 0.000 0.635 202 V N 1.818 121.745 119.914 0.022 0.000 2.546 202 V HA 0.473 4.592 4.120 -0.001 0.000 0.284 202 V C 0.702 176.798 176.094 0.004 0.000 1.050 202 V CA 0.113 62.429 62.300 0.027 0.000 0.981 202 V CB 1.806 33.653 31.823 0.039 0.000 0.990 202 V HN 0.354 nan 8.190 nan 0.000 0.474 203 T N 6.535 121.095 114.554 0.010 0.000 2.807 203 T HA 0.611 4.960 4.350 -0.001 0.000 0.279 203 T C -0.452 174.252 174.700 0.008 0.000 0.993 203 T CA -0.290 61.804 62.100 -0.009 0.000 0.970 203 T CB 0.951 69.809 68.868 -0.016 0.000 0.950 203 T HN 0.388 nan 8.240 nan 0.000 0.441 204 L N 3.568 124.777 121.223 -0.023 0.000 2.384 204 L HA 0.673 5.012 4.340 -0.001 0.000 0.261 204 L C 0.646 177.475 176.870 -0.069 0.000 1.024 204 L CA -0.254 54.576 54.840 -0.017 0.000 0.899 204 L CB 0.663 42.704 42.059 -0.030 0.000 1.243 204 L HN 0.918 nan 8.230 nan 0.000 0.449 205 G N 1.435 110.228 108.800 -0.013 0.000 2.791 205 G HA2 0.840 4.800 3.960 -0.001 0.000 0.158 205 G HA3 0.840 4.800 3.960 -0.001 0.000 0.158 205 G C -1.855 173.169 174.900 0.208 0.000 1.193 205 G CA 0.274 45.357 45.100 -0.028 0.000 1.032 205 G HN 0.535 nan 8.290 nan 0.000 0.557 206 A N -1.020 121.890 122.820 0.150 0.000 2.609 206 A HA 0.834 5.153 4.320 -0.001 0.000 0.291 206 A C -1.038 176.397 177.584 -0.249 0.000 1.096 206 A CA -0.433 51.585 52.037 -0.032 0.000 0.684 206 A CB 1.530 20.495 19.000 -0.059 0.000 1.282 206 A HN 0.654 nan 8.150 nan 0.000 0.412 207 M N 1.105 120.439 119.600 -0.444 0.000 2.724 207 M HA 0.539 5.019 4.480 -0.001 0.000 0.310 207 M C -1.265 174.536 176.300 -0.831 0.000 1.217 207 M CA -0.549 54.453 55.300 -0.497 0.000 0.894 207 M CB 1.977 34.363 32.600 -0.357 0.000 1.719 207 M HN 0.762 nan 8.290 nan 0.000 0.479 208 H N 1.926 120.938 119.070 -0.097 0.000 3.177 208 H HA 0.328 4.884 4.556 -0.001 0.000 0.314 208 H C -1.390 173.982 175.328 0.074 0.000 1.059 208 H CA -0.390 55.618 56.048 -0.067 0.000 1.515 208 H CB 0.518 30.276 29.762 -0.005 0.000 1.672 208 H HN 0.565 nan 8.280 nan 0.000 0.514 209 F N 1.575 121.587 119.950 0.104 0.000 2.518 209 F HA 0.030 4.556 4.527 -0.002 0.000 0.359 209 F C 1.391 177.234 175.800 0.071 0.000 1.118 209 F CA -0.364 57.676 58.000 0.068 0.000 1.287 209 F CB 0.964 39.994 39.000 0.051 0.000 1.132 209 F HN 0.289 nan 8.300 nan 0.000 0.587 210 Q N 2.705 122.656 119.800 0.252 0.000 2.337 210 Q HA 0.124 4.464 4.340 -0.001 0.000 0.270 210 Q C -0.320 175.747 176.000 0.111 0.000 1.002 210 Q CA -0.040 55.847 55.803 0.140 0.000 0.888 210 Q CB 0.749 29.539 28.738 0.087 0.000 1.222 210 Q HN 0.587 nan 8.270 nan 0.000 0.400 216 I N 3.915 124.457 120.570 -0.048 0.000 2.836 216 I HA 0.243 4.413 4.170 -0.001 0.000 0.285 216 I C 1.082 177.148 176.117 -0.086 0.000 1.174 216 I CA -0.179 61.069 61.300 -0.086 0.000 1.405 216 I CB 0.970 38.870 38.000 -0.167 0.000 1.385 216 I HN 0.837 nan 8.210 nan 0.000 0.594 217 K N 7.023 127.373 120.400 -0.084 0.000 2.436 217 K HA 0.165 4.484 4.320 -0.001 0.000 0.275 217 K C -0.637 175.918 176.600 -0.075 0.000 0.999 217 K CA -0.400 55.849 56.287 -0.063 0.000 0.980 217 K CB 0.323 32.793 32.500 -0.050 0.000 0.919 217 K HN 0.410 nan 8.250 nan 0.000 0.484 218 R N 1.711 122.184 120.500 -0.046 0.000 2.490 218 R HA 0.219 4.559 4.340 -0.001 0.000 0.280 218 R C 0.947 177.228 176.300 -0.031 0.000 1.077 218 R CA 0.776 56.855 56.100 -0.035 0.000 1.065 218 R CB 0.489 30.781 30.300 -0.014 0.000 1.003 218 R HN 1.049 nan 8.270 nan 0.000 0.470 219 G N 1.437 110.223 108.800 -0.025 0.000 2.564 219 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.273 219 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.273 219 G C -0.256 174.619 174.900 -0.040 0.000 1.242 219 G CA 0.914 46.006 45.100 -0.013 0.000 0.951 219 G HN 1.578 nan 8.290 nan 0.000 0.564 220 T N -3.613 110.926 114.554 -0.025 0.000 0.541 220 T HA 0.140 4.489 4.350 -0.001 0.000 0.774 220 T C -0.104 174.557 174.700 -0.066 0.000 0.992 220 T CA 1.334 63.412 62.100 -0.035 0.000 4.077 220 T CB -0.465 68.379 68.868 -0.039 0.000 2.303 220 T HN 2.522 nan 8.240 nan 0.000 0.398 221 K N 2.672 123.044 120.400 -0.048 0.000 2.395 221 K HA 0.340 4.660 4.320 -0.001 0.000 0.283 221 K C 1.502 178.035 176.600 -0.113 0.000 1.068 221 K CA 0.675 56.926 56.287 -0.060 0.000 1.039 221 K CB 0.028 32.515 32.500 -0.022 0.000 0.924 221 K HN 0.853 nan 8.250 nan 0.000 0.468 222 R N 2.569 122.932 120.500 -0.228 0.000 2.526 222 R HA 0.157 4.497 4.340 -0.001 0.000 0.346 222 R C -0.526 175.584 176.300 -0.317 0.000 0.926 222 R CA -0.519 55.404 56.100 -0.294 0.000 1.147 222 R CB 0.076 30.184 30.300 -0.320 0.000 1.629 222 R HN 0.445 nan 8.270 nan 0.000 0.516 223 H N 1.372 120.429 119.070 -0.021 0.000 2.710 223 H HA 0.523 5.078 4.556 -0.001 0.000 0.361 223 H C -2.609 172.703 175.328 -0.027 0.000 1.175 223 H CA -2.487 53.542 56.048 -0.032 0.000 1.206 223 H CB 1.764 31.494 29.762 -0.053 0.000 1.750 223 H HN -0.100 nan 8.280 nan 0.000 0.553 224 P HA 0.081 nan 4.420 nan 0.000 0.271 224 P C -0.352 176.964 177.300 0.027 0.000 1.244 224 P CA -0.004 63.123 63.100 0.045 0.000 0.793 224 P CB 0.516 32.238 31.700 0.036 0.000 0.984 225 T N 0.692 115.255 114.554 0.015 0.000 2.809 225 T HA 0.429 4.778 4.350 -0.001 0.000 0.284 225 T C -0.700 174.005 174.700 0.007 0.000 0.992 225 T CA -0.344 61.759 62.100 0.005 0.000 0.957 225 T CB 0.570 69.443 68.868 0.009 0.000 0.942 225 T HN -0.019 nan 8.240 nan 0.000 0.439 226 V N 3.106 123.019 119.914 -0.001 0.000 2.495 226 V HA 0.701 4.820 4.120 -0.001 0.000 0.298 226 V C 1.022 177.122 176.094 0.010 0.000 1.031 226 V CA -0.571 61.735 62.300 0.010 0.000 0.871 226 V CB 1.831 33.661 31.823 0.011 0.000 0.988 226 V HN 0.995 nan 8.190 nan 0.000 0.432 227 G N 2.862 111.677 108.800 0.026 0.000 2.514 227 G HA2 0.221 4.181 3.960 -0.001 0.000 0.245 227 G HA3 0.221 4.181 3.960 -0.001 0.000 0.245 227 G C -0.495 174.415 174.900 0.017 0.000 1.488 227 G CA -0.312 44.806 45.100 0.030 0.000 1.063 227 G HN 0.620 nan 8.290 nan 0.000 0.557 228 D N -1.328 119.084 120.400 0.021 0.000 2.229 228 D HA 0.352 4.992 4.640 -0.001 0.000 0.249 228 D C -0.452 175.818 176.300 -0.050 0.000 1.027 228 D CA -0.068 53.911 54.000 -0.034 0.000 0.923 228 D CB 0.818 41.652 40.800 0.056 0.000 1.174 228 D HN 0.363 nan 8.370 nan 0.000 0.443 229 Y N -1.676 118.612 120.300 -0.020 0.000 3.589 229 Y HA -0.230 4.320 4.550 -0.001 0.000 0.218 229 Y C -0.170 175.700 175.900 -0.049 0.000 1.234 229 Y CA -0.066 57.979 58.100 -0.091 0.000 1.576 229 Y CB -1.911 36.288 38.460 -0.435 0.000 1.487 229 Y HN 0.038 nan 8.280 nan 0.000 0.616 230 V N 0.383 120.354 119.914 0.094 0.000 2.472 230 V HA 0.505 4.625 4.120 -0.001 0.000 0.290 230 V C 0.560 176.730 176.094 0.128 0.000 1.037 230 V CA -0.445 61.917 62.300 0.103 0.000 0.908 230 V CB 2.058 33.929 31.823 0.080 0.000 0.985 230 V HN 0.259 nan 8.190 nan 0.000 0.454 231 T N 6.270 120.905 114.554 0.136 0.000 2.792 231 T HA 0.667 5.017 4.350 -0.001 0.000 0.280 231 T C -0.401 174.391 174.700 0.152 0.000 0.990 231 T CA -0.146 62.049 62.100 0.158 0.000 0.960 231 T CB 0.933 69.916 68.868 0.192 0.000 0.939 231 T HN 0.410 nan 8.240 nan 0.000 0.439 232 I N 2.517 123.187 120.570 0.166 0.000 2.411 232 I HA 0.455 4.625 4.170 -0.001 0.000 0.284 232 I C 1.009 177.265 176.117 0.230 0.000 1.012 232 I CA -0.893 60.498 61.300 0.153 0.000 1.119 232 I CB 1.461 39.526 38.000 0.108 0.000 1.261 232 I HN 0.688 nan 8.210 nan 0.000 0.448 233 G N 3.324 112.217 108.800 0.156 0.000 2.569 233 G HA2 0.307 4.266 3.960 -0.001 0.000 0.249 233 G HA3 0.307 4.266 3.960 -0.001 0.000 0.249 233 G C 0.428 175.369 174.900 0.068 0.000 1.216 233 G CA -0.349 44.791 45.100 0.066 0.000 0.845 233 G HN 0.688 nan 8.290 nan 0.000 0.568 234 T N -1.199 113.345 114.554 -0.016 0.000 2.718 234 T HA 0.305 4.655 4.350 -0.001 0.000 0.265 234 T C 1.581 176.293 174.700 0.021 0.000 1.014 234 T CA 0.793 62.904 62.100 0.018 0.000 1.172 234 T CB 0.290 69.115 68.868 -0.072 0.000 1.007 234 T HN 2.309 nan 8.240 nan 0.000 0.500 235 G N 2.202 111.023 108.800 0.036 0.000 2.217 235 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.246 235 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.246 235 G C 0.398 175.323 174.900 0.041 0.000 0.990 235 G CA -0.091 45.023 45.100 0.025 0.000 0.627 235 G HN 1.817 nan 8.290 nan 0.000 0.522 236 A N 0.553 123.411 122.820 0.063 0.000 2.520 236 A HA 0.521 4.840 4.320 -0.001 0.000 0.245 236 A C 0.459 178.099 177.584 0.094 0.000 1.072 236 A CA 0.601 52.693 52.037 0.092 0.000 0.761 236 A CB 0.300 19.360 19.000 0.099 0.000 1.004 236 A HN 0.261 nan 8.150 nan 0.000 0.499 237 K N 2.755 123.240 120.400 0.143 0.000 2.425 237 K HA 0.434 4.753 4.320 -0.001 0.000 0.259 237 K C -1.339 175.427 176.600 0.276 0.000 0.978 237 K CA -0.451 55.923 56.287 0.145 0.000 0.883 237 K CB 1.609 34.136 32.500 0.044 0.000 1.110 237 K HN 0.328 nan 8.250 nan 0.000 0.436 238 V N 5.402 125.426 119.914 0.184 0.000 2.334 238 V HA 0.443 4.562 4.120 -0.001 0.000 0.281 238 V C -0.110 176.081 176.094 0.162 0.000 1.016 238 V CA -0.755 61.644 62.300 0.165 0.000 0.832 238 V CB 0.870 32.749 31.823 0.094 0.000 0.999 238 V HN 0.545 nan 8.190 nan 0.000 0.439 239 L N 4.113 125.466 121.223 0.218 0.000 2.370 239 L HA 0.997 5.337 4.340 -0.001 0.000 0.266 239 L C 0.589 177.514 176.870 0.092 0.000 1.002 239 L CA -0.285 54.670 54.840 0.193 0.000 0.818 239 L CB 2.103 44.371 42.059 0.349 0.000 1.325 239 L HN 0.869 nan 8.230 nan 0.000 0.418 240 G N 1.408 110.240 108.800 0.053 0.000 2.710 240 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.668 240 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.668 240 G C -0.613 174.286 174.900 -0.000 0.000 1.320 240 G CA -0.412 44.689 45.100 0.002 0.000 0.860 240 G HN 0.860 nan 8.290 nan 0.000 0.538 241 N N 0.485 119.171 118.700 -0.024 0.000 3.050 241 N HA 0.348 5.087 4.740 -0.001 0.000 0.289 241 N C 0.687 176.189 175.510 -0.014 0.000 1.209 241 N CA 0.092 53.129 53.050 -0.021 0.000 1.154 241 N CB -0.545 37.922 38.487 -0.034 0.000 1.444 241 N HN 0.695 nan 8.380 nan 0.000 0.529 242 I N -1.225 119.342 120.570 -0.006 0.000 3.067 242 I HA 0.593 4.763 4.170 -0.001 0.000 0.312 242 I C -0.803 175.313 176.117 -0.001 0.000 1.073 242 I CA -1.194 60.099 61.300 -0.012 0.000 1.016 242 I CB 1.849 39.834 38.000 -0.025 0.000 1.227 242 I HN -0.034 nan 8.210 nan 0.000 0.456 243 I N 3.186 123.755 120.570 -0.002 0.000 2.406 243 I HA 0.392 4.561 4.170 -0.001 0.000 0.290 243 I C -0.749 175.375 176.117 0.011 0.000 0.999 243 I CA -0.939 60.365 61.300 0.007 0.000 1.124 243 I CB 2.044 40.050 38.000 0.010 0.000 1.289 243 I HN 0.303 nan 8.210 nan 0.000 0.441 244 V N 5.852 125.778 119.914 0.020 0.000 2.370 244 V HA 0.467 4.586 4.120 -0.001 0.000 0.279 244 V C 0.869 176.986 176.094 0.038 0.000 1.029 244 V CA -0.442 61.875 62.300 0.029 0.000 0.870 244 V CB 1.228 33.072 31.823 0.035 0.000 0.984 244 V HN 0.901 nan 8.190 nan 0.000 0.451 245 G N 3.655 112.483 108.800 0.047 0.000 2.611 245 G HA2 0.345 4.305 3.960 -0.001 0.000 0.273 245 G HA3 0.345 4.305 3.960 -0.001 0.000 0.273 245 G C 0.189 175.135 174.900 0.076 0.000 1.305 245 G CA -0.359 44.778 45.100 0.061 0.000 1.010 245 G HN 0.662 nan 8.290 nan 0.000 0.509 246 S N -1.288 114.472 115.700 0.100 0.000 2.603 246 S HA 0.297 4.767 4.470 -0.001 0.000 0.268 246 S C -0.021 174.672 174.600 0.155 0.000 1.317 246 S CA -0.109 58.146 58.200 0.092 0.000 1.012 246 S CB 0.395 63.670 63.200 0.124 0.000 0.926 246 S HN 0.685 nan 8.310 nan 0.000 0.539 247 H N -1.815 117.350 119.070 0.158 0.000 2.692 247 H HA -0.113 4.442 4.556 -0.001 0.000 0.316 247 H C -0.735 174.645 175.328 0.086 0.000 1.176 247 H CA 0.281 56.398 56.048 0.115 0.000 1.142 247 H CB -2.045 27.743 29.762 0.044 0.000 1.475 247 H HN 0.189 nan 8.280 nan 0.000 0.423 248 V N 0.706 120.705 119.914 0.142 0.000 2.483 248 V HA 0.465 4.584 4.120 -0.001 0.000 0.295 248 V C 0.667 176.828 176.094 0.112 0.000 1.035 248 V CA -0.593 61.776 62.300 0.115 0.000 0.896 248 V CB 1.928 33.806 31.823 0.091 0.000 0.986 248 V HN 0.321 nan 8.190 nan 0.000 0.447 249 R N 4.588 125.150 120.500 0.103 0.000 2.437 249 R HA 0.698 5.038 4.340 -0.001 0.000 0.310 249 R C -1.149 175.209 176.300 0.096 0.000 0.955 249 R CA -0.378 55.782 56.100 0.100 0.000 0.851 249 R CB 1.813 32.162 30.300 0.083 0.000 1.161 249 R HN 0.596 nan 8.270 nan 0.000 0.446 250 I N 1.738 122.367 120.570 0.099 0.000 2.377 250 I HA 0.370 4.540 4.170 -0.001 0.000 0.293 250 I C 1.046 177.219 176.117 0.093 0.000 0.987 250 I CA -0.576 60.783 61.300 0.099 0.000 1.185 250 I CB 1.971 40.028 38.000 0.094 0.000 1.341 250 I HN 0.688 nan 8.210 nan 0.000 0.455 251 G N 3.742 112.606 108.800 0.107 0.000 2.667 251 G HA2 0.443 4.402 3.960 -0.001 0.000 0.250 251 G HA3 0.443 4.402 3.960 -0.001 0.000 0.250 251 G C 0.018 174.958 174.900 0.066 0.000 1.212 251 G CA -0.441 44.715 45.100 0.093 0.000 0.874 251 G HN 0.815 nan 8.290 nan 0.000 0.561 252 A N 0.308 123.148 122.820 0.033 0.000 2.511 252 A HA 0.377 4.697 4.320 -0.001 0.000 0.242 252 A C 1.160 178.771 177.584 0.045 0.000 1.069 252 A CA 0.400 52.447 52.037 0.016 0.000 0.763 252 A CB -0.140 18.846 19.000 -0.023 0.000 1.001 252 A HN 1.053 nan 8.150 nan 0.000 0.498 253 N N -0.839 117.887 118.700 0.044 0.000 2.778 253 N HA -0.175 4.564 4.740 -0.001 0.000 0.249 253 N C -0.164 175.404 175.510 0.096 0.000 1.069 253 N CA 1.091 54.174 53.050 0.055 0.000 0.831 253 N CB -2.356 36.154 38.487 0.037 0.000 1.142 253 N HN 0.676 nan 8.380 nan 0.000 0.573 254 C N 0.645 120.012 119.300 0.111 0.000 2.662 254 C HA 0.135 4.595 4.460 -0.001 0.000 0.420 254 C C 1.135 176.270 174.990 0.242 0.000 1.314 254 C CA -0.595 58.512 59.018 0.148 0.000 1.963 254 C CB -0.482 27.328 27.740 0.117 0.000 2.686 254 C HN 0.472 nan 8.230 nan 0.000 0.609 255 W N 6.130 127.436 121.300 0.010 0.000 2.299 255 W HA 0.524 5.183 4.660 -0.001 0.000 0.319 255 W C -1.344 175.177 176.519 0.004 0.000 1.008 255 W CA -0.932 56.417 57.345 0.006 0.000 1.384 255 W CB 0.385 29.849 29.460 0.007 0.000 1.220 255 W HN 0.440 nan 8.180 nan 0.000 0.402 256 I N 7.398 128.059 120.570 0.153 0.000 2.312 256 I HA 0.092 4.261 4.170 -0.001 0.000 0.290 256 I C 0.503 176.422 176.117 -0.330 0.000 1.008 256 I CA -0.054 61.166 61.300 -0.134 0.000 1.226 256 I CB 1.227 39.225 38.000 -0.003 0.000 1.371 256 I HN 0.558 nan 8.210 nan 0.000 0.468 257 D N 4.997 125.051 120.400 -0.576 0.000 2.520 257 D HA 0.053 4.692 4.640 -0.001 0.000 0.223 257 D C 0.460 176.596 176.300 -0.273 0.000 1.186 257 D CA -0.154 53.536 54.000 -0.518 0.000 0.821 257 D CB 0.649 40.904 40.800 -0.908 0.000 1.072 257 D HN 0.552 nan 8.370 nan 0.000 0.518 258 R N -0.086 120.281 120.500 -0.222 0.000 2.888 258 R HA 0.520 4.859 4.340 -0.001 0.000 0.266 258 R C -0.850 175.399 176.300 -0.085 0.000 1.020 258 R CA -0.680 55.340 56.100 -0.133 0.000 0.963 258 R CB 0.274 30.497 30.300 -0.127 0.000 1.197 258 R HN -0.397 nan 8.270 nan 0.000 0.481 259 D N 0.364 120.731 120.400 -0.055 0.000 2.478 259 D HA 0.138 4.778 4.640 -0.001 0.000 0.234 259 D C -0.539 175.746 176.300 -0.025 0.000 1.154 259 D CA 0.318 54.300 54.000 -0.030 0.000 0.874 259 D CB 0.789 41.578 40.800 -0.019 0.000 1.198 259 D HN 0.262 nan 8.370 nan 0.000 0.455 260 V N 3.269 123.179 119.914 -0.007 0.000 2.409 260 V HA 0.101 4.220 4.120 -0.001 0.000 0.290 260 V C -0.137 175.969 176.094 0.021 0.000 1.017 260 V CA -0.977 61.326 62.300 0.006 0.000 0.841 260 V CB 1.774 33.605 31.823 0.015 0.000 1.003 260 V HN 0.388 nan 8.190 nan 0.000 0.426 261 D N 2.564 122.976 120.400 0.021 0.000 2.423 261 D HA 0.156 4.796 4.640 -0.001 0.000 0.238 261 D C 0.683 177.012 176.300 0.048 0.000 1.142 261 D CA 0.348 54.366 54.000 0.030 0.000 0.884 261 D CB 1.027 41.841 40.800 0.022 0.000 1.199 261 D HN 0.499 nan 8.370 nan 0.000 0.438 262 S N 1.703 117.439 115.700 0.060 0.000 2.560 262 S HA -0.070 4.400 4.470 -0.001 0.000 0.276 262 S C 0.758 175.409 174.600 0.085 0.000 1.350 262 S CA -0.164 58.090 58.200 0.090 0.000 1.024 262 S CB 0.136 63.399 63.200 0.105 0.000 0.864 262 S HN 0.504 nan 8.310 nan 0.000 0.536 263 N N 0.435 119.207 118.700 0.121 0.000 2.747 263 N HA -0.160 4.579 4.740 -0.001 0.000 0.249 263 N C -0.515 175.033 175.510 0.064 0.000 1.107 263 N CA 0.803 53.905 53.050 0.085 0.000 0.707 263 N CB -0.899 37.602 38.487 0.023 0.000 1.054 263 N HN 0.648 nan 8.380 nan 0.000 0.555 264 Q N -0.240 119.607 119.800 0.078 0.000 2.359 264 Q HA 0.501 4.840 4.340 -0.001 0.000 0.275 264 Q C -0.356 175.693 176.000 0.082 0.000 1.082 264 Q CA -0.451 55.394 55.803 0.070 0.000 0.849 264 Q CB 1.741 30.517 28.738 0.063 0.000 1.377 264 Q HN 0.013 nan 8.270 nan 0.000 0.452 265 T N 0.955 115.563 114.554 0.091 0.000 2.792 265 T HA 0.433 4.782 4.350 -0.001 0.000 0.280 265 T C -0.678 174.131 174.700 0.181 0.000 0.990 265 T CA -0.485 61.682 62.100 0.112 0.000 0.960 265 T CB 1.059 69.970 68.868 0.072 0.000 0.939 265 T HN 0.228 nan 8.240 nan 0.000 0.439 266 V N 5.608 125.627 119.914 0.175 0.000 2.435 266 V HA 0.753 4.872 4.120 -0.001 0.000 0.290 266 V C -0.665 175.600 176.094 0.286 0.000 1.030 266 V CA -0.652 61.755 62.300 0.178 0.000 0.881 266 V CB 0.387 32.265 31.823 0.092 0.000 0.983 266 V HN 0.944 nan 8.190 nan 0.000 0.445 267 Y N 4.101 124.409 120.300 0.014 0.000 2.871 267 Y HA 0.870 5.419 4.550 -0.000 0.000 0.331 267 Y C -1.610 174.298 175.900 0.013 0.000 1.378 267 Y CA -1.568 56.541 58.100 0.014 0.000 1.079 267 Y CB 1.107 39.572 38.460 0.009 0.000 1.441 267 Y HN 0.476 nan 8.280 nan 0.000 0.446 268 I N 0.000 120.476 120.570 -0.157 0.000 2.984 268 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 268 I CA 0.000 61.128 61.300 -0.287 0.000 1.566 268 I CB 0.000 37.922 38.000 -0.130 0.000 1.214 268 I HN 0.000 nan 8.210 nan 0.000 0.494