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 3n2y_1_A DATA FIRST_RESID 2 DATA SEQUENCE DEFEMIKRNT SEIISEEELR EVLKKDEKSA LIGFEPSGKI HLGHYLQIKK DATA SEQUENCE MIDLQNAGFD IIIILADLHA YLNQKGELDE IRKIGDYNKK VFEAMGLKAK DATA SEQUENCE YVYGSEFMLD KDYTLNVYRL ALKTTLKRAR RSMELIARED ENPKVAEVIY DATA SEQUENCE PIMQVNGIHY VGGDVAVGGM EQRKIHMLAR ELLPKKVVCI HNPVLTGLDG DATA SEQUENCE EGKMSSSKGN FIAVDDSPEE IRAKIKKAYC PAGVVEGNPI MEIAKYFLEY DATA SEQUENCE PLTIKRPEKF GGDLTVNSYE ELESLFKNKE LHPMDLKNAV AEELIKILEP DATA SEQUENCE IRKRL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.350 176.300 0.083 0.000 2.045 2 D CA 0.000 54.043 54.000 0.071 0.000 0.868 2 D CB 0.000 40.855 40.800 0.091 0.000 0.688 3 E N 1.519 121.778 120.200 0.097 0.000 2.031 3 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 3 E C 1.462 178.131 176.600 0.115 0.000 0.994 3 E CA 0.890 57.349 56.400 0.100 0.000 0.800 3 E CB -0.022 29.746 29.700 0.112 0.000 0.752 3 E HN 0.509 nan 8.360 nan 0.000 0.447 4 F N 2.159 122.120 119.950 0.018 0.000 2.095 4 F HA -0.222 4.305 4.527 -0.001 0.000 0.298 4 F C 2.207 178.003 175.800 -0.006 0.000 1.104 4 F CA 1.452 59.457 58.000 0.008 0.000 1.232 4 F CB 0.142 39.147 39.000 0.008 0.000 0.987 4 F HN -0.090 nan 8.300 nan 0.000 0.475 5 E N 0.199 120.507 120.200 0.180 0.000 2.150 5 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 5 E C 2.251 178.829 176.600 -0.037 0.000 0.985 5 E CA 1.315 57.757 56.400 0.070 0.000 0.814 5 E CB -0.668 29.107 29.700 0.126 0.000 0.752 5 E HN 0.592 nan 8.360 nan 0.000 0.466 6 M N 0.374 119.960 119.600 -0.023 0.000 2.086 6 M HA -0.165 4.315 4.480 -0.001 0.000 0.261 6 M C 2.131 178.366 176.300 -0.108 0.000 1.067 6 M CA 1.538 56.810 55.300 -0.046 0.000 1.116 6 M CB -0.105 32.485 32.600 -0.017 0.000 1.348 6 M HN 0.002 nan 8.290 nan 0.000 0.407 7 I N 0.301 120.776 120.570 -0.158 0.000 2.226 7 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 7 I C 2.547 178.494 176.117 -0.282 0.000 1.100 7 I CA 1.456 62.615 61.300 -0.235 0.000 1.374 7 I CB -0.468 37.365 38.000 -0.278 0.000 1.057 7 I HN 0.388 nan 8.210 nan 0.000 0.413 8 K N 1.374 121.558 120.400 -0.359 0.000 2.211 8 K HA -0.137 4.182 4.320 -0.001 0.000 0.203 8 K C 1.251 177.750 176.600 -0.169 0.000 1.050 8 K CA 0.345 56.439 56.287 -0.322 0.000 0.945 8 K CB 0.002 32.265 32.500 -0.394 0.000 0.732 8 K HN 0.071 nan 8.250 nan 0.000 0.451 9 R N 1.595 122.018 120.500 -0.128 0.000 2.486 9 R HA -0.118 4.222 4.340 -0.001 0.000 0.303 9 R C -0.562 175.697 176.300 -0.068 0.000 0.958 9 R CA 0.665 56.718 56.100 -0.078 0.000 1.077 9 R CB -0.030 30.232 30.300 -0.063 0.000 0.921 9 R HN 0.359 nan 8.270 nan 0.000 0.406 10 N N 1.105 119.788 118.700 -0.028 0.000 2.776 10 N HA -0.164 4.576 4.740 -0.001 0.000 0.250 10 N C -0.820 174.694 175.510 0.007 0.000 1.112 10 N CA 1.731 54.814 53.050 0.055 0.000 0.733 10 N CB -1.378 37.177 38.487 0.114 0.000 1.097 10 N HN 0.829 nan 8.380 nan 0.000 0.558 11 T N -4.547 109.982 114.554 -0.041 0.000 2.928 11 T HA 0.570 4.920 4.350 -0.001 0.000 0.284 11 T C 1.336 176.024 174.700 -0.020 0.000 1.008 11 T CA -0.283 61.779 62.100 -0.062 0.000 1.057 11 T CB 2.117 70.922 68.868 -0.105 0.000 1.018 11 T HN -0.050 nan 8.240 nan 0.000 0.493 12 S N 1.150 116.844 115.700 -0.011 0.000 2.357 12 S HA 0.058 4.528 4.470 -0.001 0.000 0.221 12 S C 0.718 175.336 174.600 0.029 0.000 1.031 12 S CA 0.912 59.123 58.200 0.017 0.000 0.982 12 S CB -0.371 62.840 63.200 0.018 0.000 0.853 12 S HN 0.938 nan 8.310 nan 0.000 0.458 13 E N -0.850 119.374 120.200 0.039 0.000 2.423 13 E HA 0.525 4.874 4.350 -0.001 0.000 0.280 13 E C -1.780 174.810 176.600 -0.017 0.000 1.030 13 E CA -0.780 55.644 56.400 0.039 0.000 0.812 13 E CB 0.965 30.723 29.700 0.097 0.000 1.313 13 E HN 0.115 nan 8.360 nan 0.000 0.456 14 I N 1.883 122.435 120.570 -0.029 0.000 2.466 14 I HA 0.342 4.511 4.170 -0.001 0.000 0.289 14 I C -0.771 175.331 176.117 -0.025 0.000 1.026 14 I CA -1.106 60.147 61.300 -0.078 0.000 1.078 14 I CB 1.787 39.724 38.000 -0.105 0.000 1.249 14 I HN 0.458 nan 8.210 nan 0.000 0.429 15 I N 5.511 126.049 120.570 -0.054 0.000 2.388 15 I HA 0.302 4.471 4.170 -0.001 0.000 0.281 15 I C 0.311 176.416 176.117 -0.021 0.000 1.046 15 I CA -0.125 61.171 61.300 -0.007 0.000 1.187 15 I CB 0.710 38.729 38.000 0.032 0.000 1.351 15 I HN 0.566 nan 8.210 nan 0.000 0.472 16 S N 3.638 119.343 115.700 0.008 0.000 2.689 16 S HA 0.495 4.965 4.470 -0.001 0.000 0.306 16 S C 0.770 175.413 174.600 0.071 0.000 1.104 16 S CA -0.650 57.572 58.200 0.036 0.000 0.973 16 S CB 2.554 65.778 63.200 0.038 0.000 1.121 16 S HN 0.528 nan 8.310 nan 0.000 0.523 17 E N 0.436 120.706 120.200 0.116 0.000 2.085 17 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 17 E C 1.608 178.331 176.600 0.206 0.000 0.994 17 E CA 1.493 58.044 56.400 0.251 0.000 0.801 17 E CB -0.167 29.720 29.700 0.310 0.000 0.743 17 E HN 0.781 nan 8.360 nan 0.000 0.453 18 E N 1.143 121.397 120.200 0.090 0.000 2.058 18 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 18 E C 1.705 178.338 176.600 0.055 0.000 0.997 18 E CA 1.432 57.856 56.400 0.040 0.000 0.801 18 E CB 0.037 29.746 29.700 0.017 0.000 0.746 18 E HN 0.244 nan 8.360 nan 0.000 0.450 19 E N -0.019 120.215 120.200 0.057 0.000 2.153 19 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 19 E C 2.168 178.812 176.600 0.074 0.000 0.988 19 E CA 0.647 57.076 56.400 0.048 0.000 0.811 19 E CB -0.138 29.581 29.700 0.031 0.000 0.746 19 E HN 0.299 nan 8.360 nan 0.000 0.466 20 L N 0.826 122.119 121.223 0.115 0.000 2.056 20 L HA -0.188 4.152 4.340 -0.001 0.000 0.207 20 L C 2.425 179.415 176.870 0.200 0.000 1.078 20 L CA 1.256 56.192 54.840 0.159 0.000 0.749 20 L CB -0.085 42.085 42.059 0.185 0.000 0.901 20 L HN 0.111 nan 8.230 nan 0.000 0.433 21 R N -0.210 120.403 120.500 0.189 0.000 2.083 21 R HA -0.199 4.140 4.340 -0.001 0.000 0.237 21 R C 2.013 178.353 176.300 0.066 0.000 1.137 21 R CA 1.682 57.849 56.100 0.111 0.000 0.951 21 R CB -0.381 29.913 30.300 -0.011 0.000 0.851 21 R HN 0.517 nan 8.270 nan 0.000 0.434 22 E N 0.346 120.575 120.200 0.047 0.000 2.110 22 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 22 E C 2.008 178.621 176.600 0.022 0.000 0.988 22 E CA 1.212 57.626 56.400 0.023 0.000 0.804 22 E CB 0.019 29.727 29.700 0.015 0.000 0.745 22 E HN 0.130 nan 8.360 nan 0.000 0.458 23 V N 1.427 121.371 119.914 0.049 0.000 2.667 23 V HA -0.192 3.927 4.120 -0.001 0.000 0.252 23 V C 2.172 178.273 176.094 0.012 0.000 1.065 23 V CA 1.117 63.440 62.300 0.039 0.000 1.083 23 V CB -0.325 31.565 31.823 0.112 0.000 0.692 23 V HN 0.252 nan 8.190 nan 0.000 0.468 24 L N -0.350 120.914 121.223 0.069 0.000 2.201 24 L HA -0.118 4.221 4.340 -0.001 0.000 0.212 24 L C 2.270 179.135 176.870 -0.009 0.000 1.105 24 L CA 1.336 56.211 54.840 0.058 0.000 0.775 24 L CB -0.497 41.642 42.059 0.135 0.000 0.913 24 L HN 0.297 nan 8.230 nan 0.000 0.440 25 K N -0.018 120.375 120.400 -0.012 0.000 2.486 25 K HA 0.011 4.331 4.320 -0.001 0.000 0.194 25 K C 0.292 176.860 176.600 -0.053 0.000 1.033 25 K CA 0.369 56.639 56.287 -0.028 0.000 1.004 25 K CB 0.019 32.507 32.500 -0.020 0.000 0.798 25 K HN 0.233 nan 8.250 nan 0.000 0.495 26 K N 1.229 121.580 120.400 -0.082 0.000 2.218 26 K HA 0.038 4.358 4.320 -0.001 0.000 0.276 26 K C -0.045 176.473 176.600 -0.138 0.000 1.022 26 K CA -0.212 56.011 56.287 -0.108 0.000 0.946 26 K CB 1.153 33.575 32.500 -0.129 0.000 1.000 26 K HN -0.093 nan 8.250 nan 0.000 0.468 27 D N 1.481 121.812 120.400 -0.115 0.000 2.162 27 D HA -0.043 4.596 4.640 -0.001 0.000 0.205 27 D C -0.155 176.058 176.300 -0.144 0.000 0.964 27 D CA 1.219 55.151 54.000 -0.113 0.000 0.847 27 D CB 0.385 41.138 40.800 -0.078 0.000 0.988 27 D HN 0.474 nan 8.370 nan 0.000 0.480 28 E N 1.087 121.203 120.200 -0.140 0.000 2.134 28 E HA 0.326 4.675 4.350 -0.001 0.000 0.278 28 E C -0.243 176.238 176.600 -0.198 0.000 0.959 28 E CA -0.420 55.891 56.400 -0.149 0.000 0.783 28 E CB 1.356 30.993 29.700 -0.105 0.000 1.095 28 E HN 0.100 nan 8.360 nan 0.000 0.399 29 K N 0.292 120.528 120.400 -0.274 0.000 2.550 29 K HA 0.450 4.770 4.320 -0.001 0.000 0.252 29 K C -1.063 175.395 176.600 -0.236 0.000 0.943 29 K CA -0.872 55.203 56.287 -0.355 0.000 0.806 29 K CB 1.633 33.689 32.500 -0.740 0.000 1.289 29 K HN 0.390 nan 8.250 nan 0.000 0.435 30 S N 0.967 116.651 115.700 -0.026 0.000 2.568 30 S HA 0.875 5.344 4.470 -0.001 0.000 0.302 30 S C -0.639 174.116 174.600 0.259 0.000 1.082 30 S CA -0.888 57.375 58.200 0.105 0.000 1.009 30 S CB 1.868 65.070 63.200 0.003 0.000 1.069 30 S HN 0.878 nan 8.310 nan 0.000 0.500 31 A N 2.528 125.470 122.820 0.203 0.000 2.371 31 A HA 0.749 5.068 4.320 -0.001 0.000 0.311 31 A C -0.641 176.911 177.584 -0.053 0.000 1.068 31 A CA -0.863 51.190 52.037 0.028 0.000 0.744 31 A CB 1.159 20.062 19.000 -0.162 0.000 1.239 31 A HN 1.230 nan 8.150 nan 0.000 0.435 32 L N 1.166 122.336 121.223 -0.090 0.000 2.323 32 L HA 0.961 5.300 4.340 -0.001 0.000 0.265 32 L C -0.830 175.960 176.870 -0.133 0.000 1.012 32 L CA -0.889 53.893 54.840 -0.098 0.000 0.820 32 L CB 1.271 43.290 42.059 -0.066 0.000 1.334 32 L HN 0.872 nan 8.230 nan 0.000 0.427 33 I N -0.152 120.328 120.570 -0.151 0.000 2.918 33 I HA 0.772 4.942 4.170 -0.001 0.000 0.301 33 I C -0.779 175.178 176.117 -0.267 0.000 1.312 33 I CA -0.233 60.922 61.300 -0.241 0.000 1.007 33 I CB 2.402 40.212 38.000 -0.317 0.000 1.281 33 I HN 0.937 nan 8.210 nan 0.000 0.440 34 G N 4.720 113.294 108.800 -0.376 0.000 2.481 34 G HA2 0.736 4.695 3.960 -0.001 0.000 0.315 34 G HA3 0.736 4.695 3.960 -0.001 0.000 0.315 34 G C -1.976 172.635 174.900 -0.481 0.000 1.231 34 G CA -0.424 44.507 45.100 -0.281 0.000 0.968 34 G HN 0.389 nan 8.290 nan 0.000 0.482 35 F N 0.032 120.016 119.950 0.057 0.000 2.557 35 F HA 0.327 4.853 4.527 -0.001 0.000 0.316 35 F C 0.422 176.311 175.800 0.148 0.000 1.141 35 F CA -0.757 57.323 58.000 0.132 0.000 0.922 35 F CB 2.610 41.759 39.000 0.248 0.000 1.194 35 F HN 0.349 nan 8.300 nan 0.000 0.443 36 E N 4.557 124.962 120.200 0.342 0.000 2.328 36 E HA 0.112 4.462 4.350 -0.001 0.000 0.265 36 E C -2.240 174.541 176.600 0.301 0.000 1.057 36 E CA -1.671 54.909 56.400 0.299 0.000 0.916 36 E CB 0.330 30.197 29.700 0.279 0.000 0.993 36 E HN 0.176 nan 8.360 nan 0.000 0.446 37 P HA -0.115 nan 4.420 nan 0.000 0.258 37 P C -0.819 176.553 177.300 0.119 0.000 1.172 37 P CA 0.604 63.805 63.100 0.168 0.000 0.762 37 P CB 0.564 32.359 31.700 0.160 0.000 0.764 38 S N 2.256 117.980 115.700 0.040 0.000 2.472 38 S HA 0.502 4.972 4.470 -0.001 0.000 0.303 38 S C 1.712 176.291 174.600 -0.036 0.000 1.099 38 S CA -0.211 57.982 58.200 -0.011 0.000 1.077 38 S CB 0.858 64.002 63.200 -0.093 0.000 1.031 38 S HN 0.512 nan 8.310 nan 0.000 0.487 39 G N 3.376 112.163 108.800 -0.023 0.000 2.442 39 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.219 39 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.219 39 G C 0.172 175.042 174.900 -0.051 0.000 1.141 39 G CA 0.958 46.023 45.100 -0.058 0.000 0.763 39 G HN 0.536 nan 8.290 nan 0.000 0.554 40 K N -0.220 120.166 120.400 -0.023 0.000 2.443 40 K HA 0.454 4.773 4.320 -0.001 0.000 0.252 40 K C -0.823 175.640 176.600 -0.229 0.000 0.933 40 K CA -0.686 55.610 56.287 0.014 0.000 0.792 40 K CB 1.913 34.521 32.500 0.181 0.000 1.185 40 K HN -0.167 nan 8.250 nan 0.000 0.425 41 I N 5.584 125.998 120.570 -0.261 0.000 2.337 41 I HA 0.127 4.296 4.170 -0.001 0.000 0.291 41 I C 0.512 176.496 176.117 -0.222 0.000 1.046 41 I CA -0.260 60.700 61.300 -0.567 0.000 1.324 41 I CB -0.107 37.549 38.000 -0.573 0.000 1.409 41 I HN 0.767 nan 8.210 nan 0.000 0.494 42 H N 5.351 124.454 119.070 0.056 0.000 2.760 42 H HA 0.504 5.059 4.556 -0.001 0.000 0.301 42 H C 0.695 176.165 175.328 0.237 0.000 1.498 42 H CA -0.905 55.224 56.048 0.136 0.000 1.525 42 H CB 0.372 30.122 29.762 -0.021 0.000 1.771 42 H HN 0.345 nan 8.280 nan 0.000 0.827 43 L N -0.424 121.071 121.223 0.454 0.000 2.141 43 L HA -0.002 4.338 4.340 -0.001 0.000 0.209 43 L C 2.571 179.761 176.870 0.534 0.000 1.094 43 L CA 1.354 56.400 54.840 0.343 0.000 0.763 43 L CB -0.742 41.356 42.059 0.065 0.000 0.908 43 L HN 0.953 nan 8.230 nan 0.000 0.437 44 G N -0.627 108.490 108.800 0.528 0.000 2.446 44 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.217 44 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.217 44 G C 1.150 176.212 174.900 0.271 0.000 1.168 44 G CA 1.053 46.355 45.100 0.338 0.000 0.771 44 G HN 0.416 nan 8.290 nan 0.000 0.551 45 H N -1.568 117.695 119.070 0.320 0.000 2.293 45 H HA -0.083 4.473 4.556 -0.001 0.000 0.300 45 H C 2.158 177.649 175.328 0.272 0.000 1.082 45 H CA 1.708 57.868 56.048 0.187 0.000 1.308 45 H CB -0.501 29.233 29.762 -0.046 0.000 1.375 45 H HN 0.456 nan 8.280 nan 0.000 0.495 46 Y N 0.589 121.080 120.300 0.318 0.000 2.128 46 Y HA -0.306 4.243 4.550 -0.001 0.000 0.284 46 Y C 2.422 178.508 175.900 0.310 0.000 1.154 46 Y CA 0.725 59.000 58.100 0.292 0.000 1.149 46 Y CB -0.177 38.450 38.460 0.279 0.000 0.976 46 Y HN 0.204 nan 8.280 nan 0.000 0.505 47 L N 0.907 122.312 121.223 0.303 0.000 2.089 47 L HA -0.319 4.020 4.340 -0.001 0.000 0.213 47 L C 2.124 178.953 176.870 -0.068 0.000 1.079 47 L CA 1.986 56.808 54.840 -0.029 0.000 0.758 47 L CB -0.654 41.354 42.059 -0.085 0.000 0.891 47 L HN 0.378 nan 8.230 nan 0.000 0.433 48 Q N -1.086 118.750 119.800 0.060 0.000 2.123 48 Q HA -0.073 4.267 4.340 -0.001 0.000 0.196 48 Q C 2.187 178.214 176.000 0.043 0.000 0.958 48 Q CA 1.083 56.919 55.803 0.056 0.000 0.841 48 Q CB -0.049 28.794 28.738 0.175 0.000 0.915 48 Q HN 0.477 nan 8.270 nan 0.000 0.455 49 I N 1.674 122.301 120.570 0.095 0.000 2.286 49 I HA -0.232 3.937 4.170 -0.001 0.000 0.248 49 I C 2.081 178.199 176.117 0.001 0.000 1.115 49 I CA 1.382 62.714 61.300 0.053 0.000 1.392 49 I CB -0.898 37.188 38.000 0.142 0.000 1.065 49 I HN 0.167 nan 8.210 nan 0.000 0.418 50 K N 0.768 121.120 120.400 -0.080 0.000 2.044 50 K HA -0.255 4.065 4.320 -0.001 0.000 0.210 50 K C 2.159 178.690 176.600 -0.115 0.000 1.049 50 K CA 1.684 57.880 56.287 -0.152 0.000 0.927 50 K CB -0.170 32.144 32.500 -0.311 0.000 0.713 50 K HN -0.009 nan 8.250 nan 0.000 0.443 51 K N 0.613 120.939 120.400 -0.124 0.000 2.097 51 K HA -0.052 4.267 4.320 -0.001 0.000 0.206 51 K C 1.880 178.396 176.600 -0.140 0.000 1.049 51 K CA 1.366 57.571 56.287 -0.138 0.000 0.933 51 K CB -0.019 32.392 32.500 -0.149 0.000 0.717 51 K HN 0.010 nan 8.250 nan 0.000 0.442 52 M N -0.003 119.530 119.600 -0.110 0.000 2.229 52 M HA -0.035 4.444 4.480 -0.001 0.000 0.264 52 M C 2.089 178.343 176.300 -0.077 0.000 1.063 52 M CA 1.305 56.538 55.300 -0.111 0.000 1.114 52 M CB -0.685 31.861 32.600 -0.089 0.000 1.387 52 M HN 0.101 nan 8.290 nan 0.000 0.420 53 I N 0.137 120.679 120.570 -0.047 0.000 2.252 53 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 53 I C 1.983 178.084 176.117 -0.027 0.000 1.102 53 I CA 0.973 62.263 61.300 -0.017 0.000 1.385 53 I CB -0.482 37.524 38.000 0.011 0.000 1.064 53 I HN 0.209 nan 8.210 nan 0.000 0.414 54 D N 0.869 121.233 120.400 -0.059 0.000 2.133 54 D HA -0.169 4.470 4.640 -0.001 0.000 0.195 54 D C 2.295 178.555 176.300 -0.067 0.000 0.997 54 D CA 1.458 55.419 54.000 -0.066 0.000 0.840 54 D CB -0.181 40.557 40.800 -0.102 0.000 0.947 54 D HN 0.304 nan 8.370 nan 0.000 0.452 55 L N 0.334 121.481 121.223 -0.127 0.000 2.109 55 L HA -0.112 4.227 4.340 -0.001 0.000 0.207 55 L C 2.635 179.550 176.870 0.075 0.000 1.086 55 L CA 0.701 55.435 54.840 -0.177 0.000 0.760 55 L CB -0.326 41.441 42.059 -0.486 0.000 0.910 55 L HN -0.008 nan 8.230 nan 0.000 0.437 56 Q N 0.449 120.273 119.800 0.040 0.000 2.045 56 Q HA -0.241 4.098 4.340 -0.001 0.000 0.206 56 Q C 1.690 177.740 176.000 0.083 0.000 0.991 56 Q CA 1.949 57.798 55.803 0.075 0.000 0.851 56 Q CB 0.035 28.793 28.738 0.034 0.000 0.911 56 Q HN 0.506 nan 8.270 nan 0.000 0.418 57 N N -0.199 118.535 118.700 0.058 0.000 2.512 57 N HA -0.061 4.679 4.740 -0.001 0.000 0.183 57 N C 0.783 176.337 175.510 0.072 0.000 1.073 57 N CA 0.959 54.040 53.050 0.053 0.000 0.911 57 N CB 0.035 38.543 38.487 0.034 0.000 0.964 57 N HN 0.278 nan 8.380 nan 0.000 0.447 58 A N -0.126 122.768 122.820 0.123 0.000 2.275 58 A HA 0.470 4.790 4.320 -0.001 0.000 0.212 58 A C 1.313 178.999 177.584 0.170 0.000 1.201 58 A CA 0.429 52.569 52.037 0.171 0.000 0.843 58 A CB -0.164 18.980 19.000 0.240 0.000 0.873 58 A HN 0.235 nan 8.150 nan 0.000 0.492 59 G N -1.460 107.416 108.800 0.126 0.000 2.164 59 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.212 59 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.212 59 G C -0.295 174.562 174.900 -0.072 0.000 1.031 59 G CA -0.195 44.910 45.100 0.010 0.000 0.730 59 G HN 0.267 nan 8.290 nan 0.000 0.501 60 F N 1.729 121.658 119.950 -0.035 0.000 2.404 60 F HA 0.355 4.881 4.527 -0.001 0.000 0.354 60 F C 0.672 176.442 175.800 -0.051 0.000 1.122 60 F CA -0.958 57.014 58.000 -0.047 0.000 1.080 60 F CB 1.067 40.032 39.000 -0.057 0.000 1.131 60 F HN 0.027 nan 8.300 nan 0.000 0.471 61 D N 5.007 125.447 120.400 0.066 0.000 2.417 61 D HA 0.098 4.738 4.640 -0.001 0.000 0.250 61 D C 0.059 176.386 176.300 0.044 0.000 1.166 61 D CA 0.428 54.445 54.000 0.028 0.000 0.881 61 D CB 1.193 41.982 40.800 -0.018 0.000 1.164 61 D HN 0.120 nan 8.370 nan 0.000 0.467 62 I N 3.354 123.923 120.570 -0.002 0.000 2.392 62 I HA 0.351 4.520 4.170 -0.001 0.000 0.295 62 I C 0.506 176.558 176.117 -0.107 0.000 0.985 62 I CA -0.639 60.632 61.300 -0.048 0.000 1.221 62 I CB 1.197 39.152 38.000 -0.075 0.000 1.366 62 I HN 0.165 nan 8.210 nan 0.000 0.467 63 I N 6.362 126.864 120.570 -0.113 0.000 2.418 63 I HA 0.367 4.536 4.170 -0.001 0.000 0.287 63 I C -0.432 175.594 176.117 -0.152 0.000 1.008 63 I CA -0.430 60.794 61.300 -0.127 0.000 1.104 63 I CB 1.926 39.882 38.000 -0.074 0.000 1.264 63 I HN 0.205 nan 8.210 nan 0.000 0.438 64 I N 7.163 127.602 120.570 -0.218 0.000 2.339 64 I HA 0.354 4.524 4.170 -0.001 0.000 0.290 64 I C -0.142 175.976 176.117 0.002 0.000 0.994 64 I CA -0.562 60.650 61.300 -0.147 0.000 1.191 64 I CB 1.331 39.159 38.000 -0.286 0.000 1.343 64 I HN 0.375 nan 8.210 nan 0.000 0.458 65 I N 6.888 127.489 120.570 0.050 0.000 2.304 65 I HA 0.195 4.364 4.170 -0.001 0.000 0.291 65 I C 0.260 176.461 176.117 0.140 0.000 1.018 65 I CA -0.055 61.311 61.300 0.110 0.000 1.260 65 I CB 0.670 38.743 38.000 0.121 0.000 1.390 65 I HN 0.263 nan 8.210 nan 0.000 0.475 66 L N 6.997 128.285 121.223 0.108 0.000 2.356 66 L HA 0.389 4.728 4.340 -0.001 0.000 0.282 66 L C 0.830 177.778 176.870 0.130 0.000 1.132 66 L CA -0.452 54.444 54.840 0.094 0.000 0.923 66 L CB 0.164 42.096 42.059 -0.213 0.000 1.278 66 L HN 0.717 nan 8.230 nan 0.000 0.436 67 A N 2.185 125.105 122.820 0.166 0.000 3.026 67 A HA 0.068 4.387 4.320 -0.001 0.000 0.272 67 A C 1.349 179.060 177.584 0.212 0.000 1.782 67 A CA -0.515 51.619 52.037 0.162 0.000 1.451 67 A CB -0.494 18.546 19.000 0.067 0.000 1.081 67 A HN 0.789 nan 8.150 nan 0.000 0.611 68 D N 1.365 121.888 120.400 0.205 0.000 2.084 68 D HA -0.251 4.389 4.640 -0.001 0.000 0.194 68 D C 1.617 178.007 176.300 0.150 0.000 0.990 68 D CA 1.103 55.218 54.000 0.191 0.000 0.826 68 D CB -0.479 40.437 40.800 0.193 0.000 0.971 68 D HN 0.491 nan 8.370 nan 0.000 0.453 69 L N -0.196 121.067 121.223 0.067 0.000 2.012 69 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 69 L C 2.763 179.665 176.870 0.054 0.000 1.073 69 L CA 1.584 56.430 54.840 0.011 0.000 0.748 69 L CB -0.433 41.535 42.059 -0.152 0.000 0.891 69 L HN 0.097 nan 8.230 nan 0.000 0.431 70 H N -1.107 117.961 119.070 -0.002 0.000 2.352 70 H HA -0.148 4.407 4.556 -0.001 0.000 0.299 70 H C 2.177 177.662 175.328 0.261 0.000 1.097 70 H CA 1.486 57.508 56.048 -0.045 0.000 1.311 70 H CB -0.157 29.411 29.762 -0.323 0.000 1.377 70 H HN 0.414 nan 8.280 nan 0.000 0.504 71 A N 0.098 123.124 122.820 0.344 0.000 1.898 71 A HA -0.227 4.093 4.320 -0.001 0.000 0.216 71 A C 2.135 179.868 177.584 0.248 0.000 1.181 71 A CA 1.519 53.731 52.037 0.292 0.000 0.620 71 A CB -1.127 18.017 19.000 0.240 0.000 0.819 71 A HN 0.587 nan 8.150 nan 0.000 0.442 72 Y N 0.564 120.930 120.300 0.109 0.000 2.081 72 Y HA -0.257 4.293 4.550 -0.001 0.000 0.280 72 Y C 2.007 177.954 175.900 0.079 0.000 1.163 72 Y CA 2.154 60.295 58.100 0.068 0.000 1.135 72 Y CB -0.265 38.212 38.460 0.027 0.000 0.970 72 Y HN 0.230 nan 8.280 nan 0.000 0.498 73 L N 0.073 121.375 121.223 0.132 0.000 2.191 73 L HA -0.234 4.105 4.340 -0.001 0.000 0.212 73 L C 1.613 178.533 176.870 0.083 0.000 1.103 73 L CA 1.540 56.423 54.840 0.071 0.000 0.769 73 L CB -0.494 41.667 42.059 0.171 0.000 0.908 73 L HN 0.314 nan 8.230 nan 0.000 0.438 74 N N 0.212 119.006 118.700 0.157 0.000 2.322 74 N HA -0.003 4.736 4.740 -0.001 0.000 0.216 74 N C -0.375 175.147 175.510 0.020 0.000 1.144 74 N CA -0.133 52.962 53.050 0.075 0.000 0.830 74 N CB 0.222 38.779 38.487 0.115 0.000 1.034 74 N HN 0.243 nan 8.380 nan 0.000 0.484 75 Q N -0.338 119.444 119.800 -0.031 0.000 2.468 75 Q HA -0.173 4.167 4.340 -0.001 0.000 0.289 75 Q C -0.293 175.706 176.000 -0.002 0.000 1.299 75 Q CA 0.439 56.209 55.803 -0.055 0.000 0.838 75 Q CB -0.771 27.938 28.738 -0.050 0.000 1.195 75 Q HN 0.279 nan 8.270 nan 0.000 0.456 76 K N -0.015 120.409 120.400 0.040 0.000 2.446 76 K HA 0.281 4.600 4.320 -0.001 0.000 0.203 76 K C 1.020 177.663 176.600 0.072 0.000 1.027 76 K CA 0.961 57.289 56.287 0.069 0.000 1.166 76 K CB 0.813 33.377 32.500 0.108 0.000 0.869 76 K HN 0.565 nan 8.250 nan 0.000 0.504 77 G N 1.387 110.221 108.800 0.056 0.000 2.548 77 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.208 77 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.208 77 G C -1.019 173.976 174.900 0.159 0.000 1.308 77 G CA -0.845 44.300 45.100 0.074 0.000 0.924 77 G HN 0.104 nan 8.290 nan 0.000 0.540 78 E N -0.080 120.208 120.200 0.147 0.000 2.390 78 E HA 0.333 4.683 4.350 -0.001 0.000 0.261 78 E C 1.739 178.429 176.600 0.150 0.000 1.076 78 E CA -0.447 56.064 56.400 0.184 0.000 0.905 78 E CB 0.985 30.742 29.700 0.094 0.000 0.984 78 E HN 0.466 nan 8.360 nan 0.000 0.427 79 L N 1.376 122.639 121.223 0.067 0.000 2.083 79 L HA -0.215 4.125 4.340 -0.001 0.000 0.209 79 L C 2.075 178.922 176.870 -0.039 0.000 1.083 79 L CA 1.468 56.282 54.840 -0.043 0.000 0.752 79 L CB -0.247 41.662 42.059 -0.249 0.000 0.899 79 L HN 0.598 nan 8.230 nan 0.000 0.433 80 D N 0.196 120.571 120.400 -0.043 0.000 2.117 80 D HA -0.283 4.357 4.640 -0.001 0.000 0.198 80 D C 1.680 177.967 176.300 -0.022 0.000 0.982 80 D CA 1.732 55.702 54.000 -0.051 0.000 0.828 80 D CB -0.313 40.458 40.800 -0.049 0.000 0.967 80 D HN 0.630 nan 8.370 nan 0.000 0.464 81 E N 0.765 120.968 120.200 0.005 0.000 2.208 81 E HA -0.073 4.277 4.350 -0.001 0.000 0.193 81 E C 2.535 179.157 176.600 0.037 0.000 0.988 81 E CA 0.404 56.813 56.400 0.015 0.000 0.828 81 E CB -0.494 29.217 29.700 0.018 0.000 0.763 81 E HN 0.317 nan 8.360 nan 0.000 0.478 82 I N 0.951 121.557 120.570 0.060 0.000 2.252 82 I HA -0.214 3.955 4.170 -0.001 0.000 0.245 82 I C 2.665 178.857 176.117 0.125 0.000 1.102 82 I CA 1.178 62.537 61.300 0.098 0.000 1.385 82 I CB -0.187 37.890 38.000 0.128 0.000 1.064 82 I HN 0.066 nan 8.210 nan 0.000 0.414 83 R N 0.736 121.287 120.500 0.085 0.000 2.105 83 R HA -0.180 4.159 4.340 -0.001 0.000 0.239 83 R C 2.280 178.673 176.300 0.155 0.000 1.135 83 R CA 1.383 57.545 56.100 0.104 0.000 0.967 83 R CB -0.184 30.005 30.300 -0.186 0.000 0.861 83 R HN 0.326 nan 8.270 nan 0.000 0.442 84 K N 0.476 120.919 120.400 0.070 0.000 1.985 84 K HA -0.117 4.202 4.320 -0.001 0.000 0.210 84 K C 2.065 178.721 176.600 0.093 0.000 1.047 84 K CA 1.532 57.858 56.287 0.065 0.000 0.932 84 K CB -0.221 32.289 32.500 0.018 0.000 0.716 84 K HN 0.113 nan 8.250 nan 0.000 0.439 85 I N 0.842 121.456 120.570 0.073 0.000 2.194 85 I HA -0.272 3.898 4.170 -0.001 0.000 0.246 85 I C 2.469 178.654 176.117 0.113 0.000 1.093 85 I CA 1.512 62.857 61.300 0.075 0.000 1.355 85 I CB -0.805 37.223 38.000 0.047 0.000 1.046 85 I HN 0.372 nan 8.210 nan 0.000 0.413 86 G N 0.106 108.997 108.800 0.151 0.000 2.418 86 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.217 86 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.217 86 G C 1.429 176.359 174.900 0.050 0.000 1.158 86 G CA 0.899 46.080 45.100 0.135 0.000 0.771 86 G HN 0.316 nan 8.290 nan 0.000 0.545 87 D N -0.440 120.049 120.400 0.149 0.000 2.084 87 D HA -0.154 4.486 4.640 -0.001 0.000 0.194 87 D C 2.013 178.288 176.300 -0.041 0.000 0.990 87 D CA 0.876 54.923 54.000 0.078 0.000 0.826 87 D CB -0.206 40.672 40.800 0.130 0.000 0.971 87 D HN 0.322 nan 8.370 nan 0.000 0.453 88 Y N 2.058 122.283 120.300 -0.124 0.000 2.151 88 Y HA -0.230 4.320 4.550 0.000 0.000 0.284 88 Y C 1.962 177.662 175.900 -0.333 0.000 1.166 88 Y CA 2.091 60.077 58.100 -0.190 0.000 1.163 88 Y CB -0.525 37.845 38.460 -0.151 0.000 0.974 88 Y HN 0.056 nan 8.280 nan 0.000 0.511 89 N N -0.156 118.319 118.700 -0.375 0.000 2.120 89 N HA -0.208 4.531 4.740 -0.001 0.000 0.188 89 N C 1.944 176.780 175.510 -1.123 0.000 1.024 89 N CA 1.051 53.606 53.050 -0.826 0.000 0.852 89 N CB -0.244 37.910 38.487 -0.555 0.000 1.003 89 N HN 0.341 nan 8.380 nan 0.000 0.424 90 K N 1.767 121.814 120.400 -0.587 0.000 2.063 90 K HA -0.170 4.150 4.320 -0.001 0.000 0.208 90 K C 1.664 177.940 176.600 -0.539 0.000 1.048 90 K CA 1.390 57.354 56.287 -0.539 0.000 0.928 90 K CB 0.097 32.297 32.500 -0.499 0.000 0.713 90 K HN -0.028 nan 8.250 nan 0.000 0.442 91 K N 0.111 120.223 120.400 -0.480 0.000 2.057 91 K HA -0.101 4.219 4.320 -0.001 0.000 0.207 91 K C 1.897 178.239 176.600 -0.431 0.000 1.049 91 K CA 1.222 57.272 56.287 -0.396 0.000 0.931 91 K CB -0.056 32.236 32.500 -0.348 0.000 0.714 91 K HN -0.024 nan 8.250 nan 0.000 0.440 92 V N 0.330 119.855 119.914 -0.647 0.000 2.379 92 V HA -0.187 3.933 4.120 -0.001 0.000 0.245 92 V C 1.834 177.750 176.094 -0.296 0.000 1.044 92 V CA 1.599 63.562 62.300 -0.563 0.000 1.036 92 V CB -0.534 30.828 31.823 -0.769 0.000 0.664 92 V HN 0.231 nan 8.190 nan 0.000 0.453 93 F N 0.438 120.264 119.950 -0.206 0.000 2.134 93 F HA -0.160 4.366 4.527 -0.001 0.000 0.299 93 F C 2.594 178.399 175.800 0.009 0.000 1.097 93 F CA 1.417 59.388 58.000 -0.048 0.000 1.264 93 F CB -0.307 38.755 39.000 0.103 0.000 1.001 93 F HN 0.155 nan 8.300 nan 0.000 0.479 94 E N 0.549 120.809 120.200 0.100 0.000 2.118 94 E HA -0.219 4.131 4.350 -0.001 0.000 0.195 94 E C 2.355 178.973 176.600 0.030 0.000 0.992 94 E CA 0.921 57.356 56.400 0.057 0.000 0.804 94 E CB -0.270 29.387 29.700 -0.071 0.000 0.741 94 E HN 0.396 nan 8.360 nan 0.000 0.458 95 A N 0.841 123.641 122.820 -0.033 0.000 2.019 95 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 95 A C 2.013 179.597 177.584 0.000 0.000 1.164 95 A CA 1.121 53.132 52.037 -0.044 0.000 0.644 95 A CB -0.395 18.537 19.000 -0.113 0.000 0.805 95 A HN 0.159 nan 8.150 nan 0.000 0.449 96 M N -1.042 118.591 119.600 0.054 0.000 2.686 96 M HA 0.128 4.607 4.480 -0.001 0.000 0.246 96 M C 1.212 177.605 176.300 0.155 0.000 1.096 96 M CA 0.868 56.246 55.300 0.130 0.000 1.076 96 M CB 0.042 32.795 32.600 0.254 0.000 1.504 96 M HN 0.612 nan 8.290 nan 0.000 0.524 97 G N 1.965 110.834 108.800 0.114 0.000 2.171 97 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.238 97 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.238 97 G C -0.564 174.404 174.900 0.113 0.000 1.039 97 G CA -0.331 44.830 45.100 0.102 0.000 0.759 97 G HN 0.389 nan 8.290 nan 0.000 0.501 98 L N 0.301 121.611 121.223 0.145 0.000 2.280 98 L HA 0.740 5.079 4.340 -0.001 0.000 0.287 98 L C 0.073 177.046 176.870 0.171 0.000 1.023 98 L CA -0.838 54.086 54.840 0.139 0.000 0.819 98 L CB 0.810 42.956 42.059 0.146 0.000 1.212 98 L HN 0.131 nan 8.230 nan 0.000 0.420 99 K N 5.142 125.610 120.400 0.113 0.000 2.293 99 K HA 0.848 5.167 4.320 -0.001 0.000 0.267 99 K C -0.855 175.775 176.600 0.049 0.000 1.010 99 K CA -0.378 55.981 56.287 0.119 0.000 0.875 99 K CB 1.535 34.086 32.500 0.085 0.000 1.106 99 K HN 0.760 nan 8.250 nan 0.000 0.450 100 A N 2.732 125.563 122.820 0.019 0.000 2.599 100 A HA 0.392 4.711 4.320 -0.001 0.000 0.290 100 A C -1.447 176.023 177.584 -0.189 0.000 1.101 100 A CA -1.008 50.935 52.037 -0.156 0.000 0.674 100 A CB 0.943 19.746 19.000 -0.329 0.000 1.277 100 A HN 0.596 nan 8.150 nan 0.000 0.419 101 K N 0.929 121.223 120.400 -0.177 0.000 2.349 101 K HA 0.358 4.677 4.320 -0.001 0.000 0.289 101 K C -1.615 174.869 176.600 -0.193 0.000 1.064 101 K CA 0.520 56.755 56.287 -0.088 0.000 0.947 101 K CB 0.216 32.693 32.500 -0.040 0.000 1.007 101 K HN 0.506 nan 8.250 nan 0.000 0.478 102 Y N 1.533 121.856 120.300 0.038 0.000 2.326 102 Y HA 0.294 4.843 4.550 -0.001 0.000 0.337 102 Y C 0.089 176.000 175.900 0.018 0.000 1.023 102 Y CA -0.828 57.286 58.100 0.023 0.000 1.143 102 Y CB 1.272 39.739 38.460 0.012 0.000 1.183 102 Y HN 0.151 nan 8.280 nan 0.000 0.485 103 V N 4.243 124.239 119.914 0.136 0.000 2.623 103 V HA 0.262 4.381 4.120 -0.001 0.000 0.304 103 V C -0.893 175.267 176.094 0.110 0.000 1.054 103 V CA -1.561 60.839 62.300 0.167 0.000 0.882 103 V CB 1.055 33.028 31.823 0.250 0.000 1.002 103 V HN 0.555 nan 8.190 nan 0.000 0.424 104 Y N 2.303 122.692 120.300 0.150 0.000 2.425 104 Y HA 0.315 4.865 4.550 -0.001 0.000 0.331 104 Y C 1.691 177.572 175.900 -0.033 0.000 1.157 104 Y CA 1.146 59.288 58.100 0.070 0.000 1.372 104 Y CB 1.101 39.577 38.460 0.028 0.000 1.253 104 Y HN 0.788 nan 8.280 nan 0.000 0.536 105 G N 0.583 109.405 108.800 0.037 0.000 2.440 105 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.218 105 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.218 105 G C 1.590 176.125 174.900 -0.610 0.000 1.154 105 G CA 1.050 45.959 45.100 -0.317 0.000 0.767 105 G HN 0.668 nan 8.290 nan 0.000 0.552 106 S N 0.253 115.776 115.700 -0.294 0.000 2.595 106 S HA 0.043 4.513 4.470 -0.001 0.000 0.235 106 S C 1.688 176.119 174.600 -0.281 0.000 0.974 106 S CA 1.170 59.183 58.200 -0.313 0.000 0.942 106 S CB -0.068 63.011 63.200 -0.202 0.000 0.766 106 S HN 0.600 nan 8.310 nan 0.000 0.536 107 E N 0.392 120.462 120.200 -0.217 0.000 2.274 107 E HA 0.010 4.360 4.350 -0.001 0.000 0.194 107 E C 1.040 177.617 176.600 -0.039 0.000 0.996 107 E CA 1.202 57.575 56.400 -0.045 0.000 0.840 107 E CB -0.060 29.731 29.700 0.150 0.000 0.772 107 E HN 0.969 nan 8.360 nan 0.000 0.491 108 F N -3.822 115.971 119.950 -0.262 0.000 2.925 108 F HA 0.389 4.915 4.527 -0.000 0.000 0.355 108 F C 1.299 176.603 175.800 -0.827 0.000 1.073 108 F CA -0.323 57.398 58.000 -0.465 0.000 1.127 108 F CB -0.078 38.593 39.000 -0.548 0.000 1.123 108 F HN -0.208 nan 8.300 nan 0.000 0.551 109 M N 0.918 119.784 119.600 -1.225 0.000 2.563 109 M HA 0.304 4.783 4.480 -0.001 0.000 0.231 109 M C 0.485 176.339 176.300 -0.744 0.000 1.136 109 M CA 0.767 55.181 55.300 -1.477 0.000 1.026 109 M CB 0.181 32.106 32.600 -1.125 0.000 1.597 109 M HN 0.339 nan 8.290 nan 0.000 0.495 110 L N -1.217 119.737 121.223 -0.448 0.000 2.966 110 L HA 0.219 4.558 4.340 -0.001 0.000 0.262 110 L C -0.501 176.305 176.870 -0.106 0.000 1.165 110 L CA -0.422 54.291 54.840 -0.212 0.000 0.978 110 L CB 0.352 42.301 42.059 -0.184 0.000 1.337 110 L HN 0.005 nan 8.230 nan 0.000 0.563 111 D N 1.081 121.427 120.400 -0.090 0.000 2.414 111 D HA 0.039 4.679 4.640 -0.001 0.000 0.242 111 D C 1.019 177.349 176.300 0.050 0.000 1.129 111 D CA 0.055 54.056 54.000 0.002 0.000 0.885 111 D CB 1.100 41.923 40.800 0.038 0.000 1.198 111 D HN -0.036 nan 8.370 nan 0.000 0.437 112 K N 1.562 121.987 120.400 0.042 0.000 2.066 112 K HA -0.287 4.033 4.320 -0.001 0.000 0.221 112 K C 1.021 177.653 176.600 0.053 0.000 1.056 112 K CA 2.206 58.519 56.287 0.043 0.000 0.950 112 K CB -0.152 32.376 32.500 0.047 0.000 0.726 112 K HN 0.447 nan 8.250 nan 0.000 0.456 113 D N -0.941 119.510 120.400 0.084 0.000 2.144 113 D HA -0.136 4.503 4.640 -0.001 0.000 0.200 113 D C 1.730 178.084 176.300 0.089 0.000 0.978 113 D CA 0.838 54.890 54.000 0.088 0.000 0.833 113 D CB -0.154 40.715 40.800 0.115 0.000 0.961 113 D HN 0.262 nan 8.370 nan 0.000 0.470 114 Y N 1.318 121.623 120.300 0.009 0.000 2.097 114 Y HA -0.273 4.277 4.550 -0.001 0.000 0.282 114 Y C 2.306 178.144 175.900 -0.104 0.000 1.152 114 Y CA 1.709 59.802 58.100 -0.012 0.000 1.136 114 Y CB -0.395 38.025 38.460 -0.067 0.000 0.975 114 Y HN -0.099 nan 8.280 nan 0.000 0.498 115 T N 1.061 115.653 114.554 0.063 0.000 2.684 115 T HA -0.223 4.127 4.350 -0.001 0.000 0.267 115 T C 1.749 176.161 174.700 -0.481 0.000 1.036 115 T CA 1.491 63.450 62.100 -0.235 0.000 1.148 115 T CB -0.678 68.066 68.868 -0.206 0.000 0.863 115 T HN 0.258 nan 8.240 nan 0.000 0.436 116 L N 1.660 122.760 121.223 -0.205 0.000 2.042 116 L HA -0.049 4.291 4.340 -0.001 0.000 0.210 116 L C 1.979 178.795 176.870 -0.089 0.000 1.076 116 L CA 1.742 56.531 54.840 -0.086 0.000 0.749 116 L CB -0.883 41.185 42.059 0.015 0.000 0.893 116 L HN 0.167 nan 8.230 nan 0.000 0.432 117 N N -1.673 116.947 118.700 -0.133 0.000 2.270 117 N HA -0.121 4.618 4.740 -0.001 0.000 0.181 117 N C 1.743 177.149 175.510 -0.173 0.000 1.016 117 N CA 1.042 54.009 53.050 -0.139 0.000 0.870 117 N CB 0.077 38.474 38.487 -0.150 0.000 0.979 117 N HN 0.207 nan 8.380 nan 0.000 0.431 118 V N 0.048 119.803 119.914 -0.266 0.000 2.287 118 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 118 V C 1.440 177.532 176.094 -0.005 0.000 1.053 118 V CA 1.627 63.815 62.300 -0.188 0.000 1.027 118 V CB -0.871 30.808 31.823 -0.239 0.000 0.646 118 V HN 0.438 nan 8.190 nan 0.000 0.447 119 Y N -0.208 120.082 120.300 -0.017 0.000 2.242 119 Y HA -0.208 4.342 4.550 -0.001 0.000 0.291 119 Y C 2.838 178.730 175.900 -0.014 0.000 1.137 119 Y CA 1.206 59.302 58.100 -0.006 0.000 1.181 119 Y CB -0.215 38.247 38.460 0.004 0.000 0.989 119 Y HN 0.096 nan 8.280 nan 0.000 0.527 120 R N 0.874 121.445 120.500 0.118 0.000 2.091 120 R HA -0.191 4.149 4.340 -0.001 0.000 0.238 120 R C 1.925 178.241 176.300 0.026 0.000 1.136 120 R CA 1.463 57.591 56.100 0.048 0.000 0.959 120 R CB -0.348 29.952 30.300 0.001 0.000 0.856 120 R HN 0.352 nan 8.270 nan 0.000 0.437 121 L N -0.443 120.788 121.223 0.013 0.000 2.179 121 L HA 0.029 4.369 4.340 -0.001 0.000 0.208 121 L C 2.537 179.431 176.870 0.040 0.000 1.096 121 L CA 0.836 55.680 54.840 0.007 0.000 0.779 121 L CB -0.350 41.699 42.059 -0.016 0.000 0.922 121 L HN 0.256 nan 8.230 nan 0.000 0.443 122 A N -0.250 122.617 122.820 0.077 0.000 2.019 122 A HA -0.176 4.144 4.320 -0.001 0.000 0.219 122 A C 2.139 179.754 177.584 0.052 0.000 1.164 122 A CA 1.345 53.432 52.037 0.084 0.000 0.644 122 A CB -0.427 18.657 19.000 0.140 0.000 0.805 122 A HN 0.297 nan 8.150 nan 0.000 0.449 123 L N -1.067 120.184 121.223 0.046 0.000 2.313 123 L HA 0.073 4.413 4.340 -0.001 0.000 0.214 123 L C 1.948 178.829 176.870 0.019 0.000 1.119 123 L CA 1.630 56.486 54.840 0.026 0.000 0.809 123 L CB -0.199 41.876 42.059 0.027 0.000 0.933 123 L HN 0.299 nan 8.230 nan 0.000 0.449 124 K N -1.984 118.428 120.400 0.019 0.000 2.352 124 K HA 0.173 4.493 4.320 -0.001 0.000 0.194 124 K C 0.048 176.658 176.600 0.017 0.000 1.038 124 K CA 0.176 56.471 56.287 0.013 0.000 1.023 124 K CB 0.448 32.951 32.500 0.004 0.000 0.840 124 K HN 0.141 nan 8.250 nan 0.000 0.519 125 T N 1.885 116.453 114.554 0.024 0.000 2.771 125 T HA 0.125 4.474 4.350 -0.001 0.000 0.281 125 T C -0.029 174.686 174.700 0.026 0.000 0.982 125 T CA -0.673 61.444 62.100 0.028 0.000 0.978 125 T CB 1.542 70.433 68.868 0.039 0.000 0.930 125 T HN 0.187 nan 8.240 nan 0.000 0.447 126 T N 1.675 116.241 114.554 0.021 0.000 2.913 126 T HA 0.334 4.683 4.350 -0.001 0.000 0.297 126 T C 1.613 176.325 174.700 0.020 0.000 1.029 126 T CA -0.807 61.303 62.100 0.017 0.000 1.104 126 T CB 0.437 69.312 68.868 0.013 0.000 0.964 126 T HN 0.436 nan 8.240 nan 0.000 0.532 127 L N 1.279 122.512 121.223 0.016 0.000 2.042 127 L HA -0.086 4.254 4.340 -0.001 0.000 0.210 127 L C 3.070 179.948 176.870 0.013 0.000 1.076 127 L CA 1.592 56.441 54.840 0.016 0.000 0.749 127 L CB -0.484 41.582 42.059 0.011 0.000 0.893 127 L HN 0.823 nan 8.230 nan 0.000 0.432 128 K N -0.081 120.325 120.400 0.010 0.000 2.026 128 K HA -0.253 4.066 4.320 -0.001 0.000 0.208 128 K C 2.313 178.918 176.600 0.008 0.000 1.048 128 K CA 1.528 57.819 56.287 0.006 0.000 0.929 128 K CB -0.003 32.499 32.500 0.004 0.000 0.713 128 K HN 0.016 nan 8.250 nan 0.000 0.439 129 R N 0.426 120.933 120.500 0.012 0.000 2.091 129 R HA -0.107 4.232 4.340 -0.001 0.000 0.238 129 R C 1.950 178.262 176.300 0.020 0.000 1.136 129 R CA 1.755 57.864 56.100 0.015 0.000 0.959 129 R CB -0.451 29.860 30.300 0.019 0.000 0.856 129 R HN 0.260 nan 8.270 nan 0.000 0.437 130 A N 0.304 123.139 122.820 0.027 0.000 1.930 130 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 130 A C 2.094 179.693 177.584 0.025 0.000 1.175 130 A CA 1.243 53.303 52.037 0.038 0.000 0.627 130 A CB -0.368 18.662 19.000 0.049 0.000 0.815 130 A HN 0.294 nan 8.150 nan 0.000 0.443 131 R N -0.780 119.728 120.500 0.012 0.000 2.090 131 R HA -0.023 4.317 4.340 -0.001 0.000 0.228 131 R C 2.377 178.670 176.300 -0.012 0.000 1.110 131 R CA 1.229 57.328 56.100 -0.002 0.000 0.973 131 R CB -0.245 30.053 30.300 -0.003 0.000 0.869 131 R HN 0.474 nan 8.270 nan 0.000 0.440 132 R N 0.421 120.917 120.500 -0.007 0.000 2.075 132 R HA -0.085 4.255 4.340 -0.001 0.000 0.232 132 R C 2.477 178.764 176.300 -0.022 0.000 1.126 132 R CA 1.794 57.885 56.100 -0.014 0.000 0.963 132 R CB -0.212 30.083 30.300 -0.009 0.000 0.858 132 R HN 0.229 nan 8.270 nan 0.000 0.435 133 S N -0.151 115.543 115.700 -0.011 0.000 2.442 133 S HA -0.070 4.400 4.470 -0.001 0.000 0.236 133 S C 1.682 176.261 174.600 -0.035 0.000 1.007 133 S CA 0.899 59.090 58.200 -0.015 0.000 0.965 133 S CB 0.110 63.320 63.200 0.017 0.000 0.773 133 S HN 0.132 nan 8.310 nan 0.000 0.504 134 M N 0.888 120.463 119.600 -0.042 0.000 2.371 134 M HA 0.312 4.791 4.480 -0.001 0.000 0.246 134 M C 1.453 177.699 176.300 -0.091 0.000 1.103 134 M CA 0.159 55.407 55.300 -0.086 0.000 1.010 134 M CB -0.605 31.940 32.600 -0.093 0.000 1.457 134 M HN 0.438 nan 8.290 nan 0.000 0.486 135 E N 0.841 121.002 120.200 -0.065 0.000 2.118 135 E HA -0.138 4.211 4.350 -0.001 0.000 0.195 135 E C 1.329 177.891 176.600 -0.063 0.000 0.992 135 E CA 1.079 57.444 56.400 -0.057 0.000 0.804 135 E CB 0.036 29.709 29.700 -0.044 0.000 0.741 135 E HN 0.453 nan 8.360 nan 0.000 0.458 136 L N 0.022 121.202 121.223 -0.072 0.000 2.667 136 L HA 0.196 4.535 4.340 -0.001 0.000 0.232 136 L C 1.551 178.375 176.870 -0.076 0.000 1.138 136 L CA -0.065 54.734 54.840 -0.068 0.000 0.921 136 L CB 0.353 42.371 42.059 -0.069 0.000 1.180 136 L HN 0.102 nan 8.230 nan 0.000 0.487 137 I N -0.690 119.816 120.570 -0.107 0.000 3.812 137 I HA 0.188 4.358 4.170 -0.001 0.000 0.292 137 I C 1.368 177.380 176.117 -0.176 0.000 1.206 137 I CA -0.050 61.165 61.300 -0.142 0.000 1.370 137 I CB 0.318 38.198 38.000 -0.200 0.000 1.328 137 I HN 0.044 nan 8.210 nan 0.000 0.453 138 A N 2.319 125.028 122.820 -0.185 0.000 2.477 138 A HA 0.180 4.500 4.320 -0.001 0.000 0.246 138 A C 0.549 178.076 177.584 -0.095 0.000 1.078 138 A CA -0.004 51.930 52.037 -0.172 0.000 0.770 138 A CB 0.014 18.927 19.000 -0.144 0.000 1.011 138 A HN 0.346 nan 8.150 nan 0.000 0.494 139 R N 2.292 122.747 120.500 -0.076 0.000 2.585 139 R HA 0.004 4.344 4.340 -0.001 0.000 0.275 139 R C -0.234 176.045 176.300 -0.035 0.000 1.018 139 R CA 0.097 56.174 56.100 -0.038 0.000 1.072 139 R CB 0.317 30.602 30.300 -0.024 0.000 0.953 139 R HN 0.790 nan 8.270 nan 0.000 0.419 140 E N 2.482 122.668 120.200 -0.022 0.000 2.415 140 E HA -0.088 4.262 4.350 -0.001 0.000 0.263 140 E C -0.829 175.760 176.600 -0.019 0.000 0.995 140 E CA 0.886 57.274 56.400 -0.020 0.000 0.915 140 E CB 0.634 30.326 29.700 -0.012 0.000 0.951 140 E HN 0.432 nan 8.360 nan 0.000 0.449 141 D N 2.751 123.138 120.400 -0.021 0.000 2.970 141 D HA 0.040 4.680 4.640 -0.001 0.000 0.230 141 D C 0.378 176.668 176.300 -0.016 0.000 1.276 141 D CA -0.386 53.603 54.000 -0.019 0.000 0.910 141 D CB 1.238 42.024 40.800 -0.023 0.000 1.590 141 D HN 0.296 nan 8.370 nan 0.000 0.551 142 E N 1.432 121.625 120.200 -0.013 0.000 2.153 142 E HA -0.080 4.269 4.350 -0.001 0.000 0.194 142 E C -0.113 176.480 176.600 -0.012 0.000 0.988 142 E CA 0.973 57.366 56.400 -0.011 0.000 0.811 142 E CB 0.222 29.917 29.700 -0.009 0.000 0.746 142 E HN 0.371 nan 8.360 nan 0.000 0.466 143 N N 1.124 119.817 118.700 -0.013 0.000 2.841 143 N HA 0.237 4.976 4.740 -0.001 0.000 0.257 143 N C -2.726 172.776 175.510 -0.015 0.000 1.396 143 N CA -1.317 51.726 53.050 -0.012 0.000 0.823 143 N CB 1.297 39.778 38.487 -0.011 0.000 1.162 143 N HN -0.103 nan 8.380 nan 0.000 0.503 144 P HA -0.023 nan 4.420 nan 0.000 0.264 144 P C 0.194 177.486 177.300 -0.014 0.000 1.183 144 P CA 0.382 63.472 63.100 -0.017 0.000 0.763 144 P CB 0.894 32.584 31.700 -0.016 0.000 0.807 145 K N 1.856 122.246 120.400 -0.016 0.000 2.106 145 K HA 0.220 4.540 4.320 -0.001 0.000 0.246 145 K C 1.345 177.945 176.600 -0.001 0.000 0.987 145 K CA -0.803 55.477 56.287 -0.012 0.000 0.904 145 K CB 0.601 33.088 32.500 -0.022 0.000 1.071 145 K HN 0.018 nan 8.250 nan 0.000 0.453 146 V N 1.383 121.300 119.914 0.005 0.000 2.407 146 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 146 V C 2.228 178.342 176.094 0.035 0.000 1.055 146 V CA 2.318 64.629 62.300 0.018 0.000 1.049 146 V CB -0.813 31.021 31.823 0.018 0.000 0.662 146 V HN 0.874 nan 8.190 nan 0.000 0.455 147 A N -0.302 122.535 122.820 0.028 0.000 1.948 147 A HA -0.327 3.993 4.320 -0.001 0.000 0.220 147 A C 2.278 179.910 177.584 0.080 0.000 1.177 147 A CA 2.173 54.239 52.037 0.048 0.000 0.636 147 A CB -0.560 18.446 19.000 0.010 0.000 0.815 147 A HN 0.655 nan 8.150 nan 0.000 0.449 148 E N -0.016 120.209 120.200 0.041 0.000 2.097 148 E HA -0.191 4.158 4.350 -0.001 0.000 0.196 148 E C 1.838 178.480 176.600 0.070 0.000 1.000 148 E CA 2.163 58.577 56.400 0.024 0.000 0.804 148 E CB -0.199 29.491 29.700 -0.018 0.000 0.740 148 E HN 0.642 nan 8.360 nan 0.000 0.454 149 V N -1.605 118.351 119.914 0.070 0.000 3.406 149 V HA 0.026 4.146 4.120 -0.001 0.000 0.263 149 V C 1.961 178.125 176.094 0.116 0.000 1.172 149 V CA 0.569 62.919 62.300 0.083 0.000 1.140 149 V CB -0.296 31.559 31.823 0.054 0.000 0.784 149 V HN 0.201 nan 8.190 nan 0.000 0.467 150 I N -0.746 119.900 120.570 0.126 0.000 2.406 150 I HA -0.090 4.079 4.170 -0.001 0.000 0.249 150 I C 2.456 178.663 176.117 0.149 0.000 1.122 150 I CA 1.775 63.150 61.300 0.126 0.000 1.431 150 I CB -0.453 37.612 38.000 0.109 0.000 1.087 150 I HN 0.366 nan 8.210 nan 0.000 0.424 151 Y N 3.287 123.612 120.300 0.041 0.000 2.030 151 Y HA -0.265 4.284 4.550 -0.001 0.000 0.272 151 Y C -0.399 175.597 175.900 0.161 0.000 1.185 151 Y CA 2.382 60.529 58.100 0.078 0.000 1.120 151 Y CB -1.406 37.117 38.460 0.106 0.000 0.955 151 Y HN 0.104 nan 8.280 nan 0.000 0.495 152 P HA -0.173 nan 4.420 nan 0.000 0.217 152 P C 1.565 178.982 177.300 0.195 0.000 1.151 152 P CA 2.437 65.723 63.100 0.311 0.000 0.828 152 P CB -0.551 31.274 31.700 0.209 0.000 0.788 153 I N -4.663 115.997 120.570 0.150 0.000 2.546 153 I HA -0.069 4.101 4.170 -0.001 0.000 0.255 153 I C 2.588 178.762 176.117 0.096 0.000 1.163 153 I CA 1.318 62.679 61.300 0.102 0.000 1.457 153 I CB -0.972 37.076 38.000 0.080 0.000 1.092 153 I HN -0.219 nan 8.210 nan 0.000 0.434 154 M N 0.560 120.229 119.600 0.114 0.000 2.254 154 M HA -0.154 4.325 4.480 -0.001 0.000 0.265 154 M C 2.463 178.949 176.300 0.310 0.000 1.066 154 M CA 1.563 56.949 55.300 0.143 0.000 1.123 154 M CB -0.082 32.491 32.600 -0.045 0.000 1.388 154 M HN 0.376 nan 8.290 nan 0.000 0.425 155 Q N -0.177 119.836 119.800 0.356 0.000 2.046 155 Q HA -0.157 4.183 4.340 -0.001 0.000 0.200 155 Q C 1.809 177.927 176.000 0.196 0.000 0.975 155 Q CA 1.685 57.626 55.803 0.230 0.000 0.836 155 Q CB 0.043 28.831 28.738 0.083 0.000 0.896 155 Q HN 0.320 nan 8.270 nan 0.000 0.428 156 V N 1.573 121.589 119.914 0.170 0.000 2.287 156 V HA -0.301 3.818 4.120 -0.001 0.000 0.248 156 V C 2.147 178.324 176.094 0.138 0.000 1.053 156 V CA 2.144 64.527 62.300 0.139 0.000 1.027 156 V CB -0.861 31.022 31.823 0.100 0.000 0.646 156 V HN 0.485 nan 8.190 nan 0.000 0.447 157 N N 0.506 119.263 118.700 0.096 0.000 2.120 157 N HA -0.108 4.631 4.740 -0.001 0.000 0.188 157 N C 1.830 177.481 175.510 0.235 0.000 1.024 157 N CA 1.587 54.651 53.050 0.024 0.000 0.852 157 N CB -0.610 37.682 38.487 -0.325 0.000 1.003 157 N HN 0.422 nan 8.380 nan 0.000 0.424 158 G N 0.904 109.956 108.800 0.419 0.000 2.491 158 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.218 158 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.218 158 G C 1.599 176.714 174.900 0.358 0.000 1.180 158 G CA 1.038 46.489 45.100 0.585 0.000 0.774 158 G HN 0.373 nan 8.290 nan 0.000 0.562 159 I N 0.349 121.058 120.570 0.232 0.000 2.145 159 I HA -0.313 3.856 4.170 -0.001 0.000 0.244 159 I C 2.544 178.735 176.117 0.124 0.000 1.075 159 I CA 1.940 63.319 61.300 0.132 0.000 1.332 159 I CB -0.394 37.662 38.000 0.094 0.000 1.033 159 I HN 0.321 nan 8.210 nan 0.000 0.410 160 H N -0.105 119.012 119.070 0.078 0.000 2.321 160 H HA -0.277 4.278 4.556 -0.001 0.000 0.300 160 H C 2.164 177.527 175.328 0.058 0.000 1.087 160 H CA 2.051 58.127 56.048 0.046 0.000 1.319 160 H CB -0.396 29.383 29.762 0.029 0.000 1.379 160 H HN 0.409 nan 8.280 nan 0.000 0.501 161 Y N 0.182 120.436 120.300 -0.076 0.000 2.114 161 Y HA -0.177 4.373 4.550 -0.001 0.000 0.284 161 Y C 2.474 178.228 175.900 -0.244 0.000 1.143 161 Y CA 1.818 59.834 58.100 -0.140 0.000 1.135 161 Y CB -0.551 38.001 38.460 0.154 0.000 0.980 161 Y HN 0.116 nan 8.280 nan 0.000 0.499 162 V N 0.144 120.004 119.914 -0.090 0.000 2.392 162 V HA -0.175 3.944 4.120 -0.001 0.000 0.249 162 V C 1.974 177.933 176.094 -0.226 0.000 1.059 162 V CA 1.899 64.082 62.300 -0.195 0.000 1.051 162 V CB -1.502 30.276 31.823 -0.075 0.000 0.658 162 V HN 0.799 nan 8.190 nan 0.000 0.455 163 G N -0.413 108.271 108.800 -0.194 0.000 2.136 163 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.242 163 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.242 163 G C 0.444 175.278 174.900 -0.110 0.000 0.989 163 G CA 0.003 44.993 45.100 -0.182 0.000 0.682 163 G HN 1.044 nan 8.290 nan 0.000 0.522 164 G N -0.429 108.323 108.800 -0.080 0.000 2.380 164 G HA2 0.418 4.377 3.960 -0.001 0.000 0.242 164 G HA3 0.418 4.377 3.960 -0.001 0.000 0.242 164 G C 0.768 175.651 174.900 -0.030 0.000 1.298 164 G CA 0.401 45.472 45.100 -0.047 0.000 0.878 164 G HN 0.233 nan 8.290 nan 0.000 0.542 165 D N 0.301 120.706 120.400 0.007 0.000 2.178 165 D HA -0.091 4.549 4.640 -0.001 0.000 0.202 165 D C 0.793 177.109 176.300 0.027 0.000 0.974 165 D CA 1.156 55.173 54.000 0.028 0.000 0.841 165 D CB 0.368 41.208 40.800 0.068 0.000 0.953 165 D HN 0.097 nan 8.370 nan 0.000 0.478 166 V N 0.526 120.456 119.914 0.026 0.000 2.588 166 V HA 0.557 4.676 4.120 -0.001 0.000 0.304 166 V C -0.422 175.586 176.094 -0.143 0.000 1.042 166 V CA -0.913 61.347 62.300 -0.067 0.000 0.877 166 V CB 1.907 33.664 31.823 -0.109 0.000 0.996 166 V HN 0.049 nan 8.190 nan 0.000 0.425 167 A N 4.565 127.246 122.820 -0.232 0.000 2.318 167 A HA 0.890 5.209 4.320 -0.001 0.000 0.324 167 A C -0.864 176.545 177.584 -0.293 0.000 1.170 167 A CA -0.502 51.354 52.037 -0.302 0.000 0.810 167 A CB 1.404 20.087 19.000 -0.528 0.000 1.198 167 A HN 0.689 nan 8.150 nan 0.000 0.484 168 V N 1.479 121.286 119.914 -0.180 0.000 2.628 168 V HA 0.927 5.046 4.120 -0.001 0.000 0.306 168 V C 0.619 176.707 176.094 -0.010 0.000 1.045 168 V CA 0.275 62.498 62.300 -0.130 0.000 0.905 168 V CB 1.567 33.284 31.823 -0.178 0.000 0.997 168 V HN 1.490 nan 8.190 nan 0.000 0.436 169 G N 1.618 110.457 108.800 0.064 0.000 2.495 169 G HA2 0.614 4.573 3.960 -0.001 0.000 0.294 169 G HA3 0.614 4.573 3.960 -0.001 0.000 0.294 169 G C -0.353 174.581 174.900 0.055 0.000 1.397 169 G CA -0.072 45.048 45.100 0.034 0.000 0.790 169 G HN 1.008 nan 8.290 nan 0.000 0.486 170 G N -0.891 107.895 108.800 -0.024 0.000 2.651 170 G HA2 0.423 4.383 3.960 -0.001 0.000 0.260 170 G HA3 0.423 4.383 3.960 -0.001 0.000 0.260 170 G C 1.180 176.035 174.900 -0.075 0.000 1.216 170 G CA -0.479 44.597 45.100 -0.039 0.000 0.913 170 G HN 0.423 nan 8.290 nan 0.000 0.535 171 M N -0.232 119.305 119.600 -0.104 0.000 2.358 171 M HA -0.069 4.411 4.480 -0.001 0.000 0.264 171 M C 2.290 178.452 176.300 -0.230 0.000 1.064 171 M CA 1.092 56.275 55.300 -0.196 0.000 1.093 171 M CB -0.891 31.636 32.600 -0.121 0.000 1.401 171 M HN 0.679 nan 8.290 nan 0.000 0.440 172 E N 0.190 120.292 120.200 -0.162 0.000 2.267 172 E HA -0.177 4.173 4.350 -0.001 0.000 0.197 172 E C 1.647 178.130 176.600 -0.196 0.000 0.998 172 E CA 0.848 57.159 56.400 -0.148 0.000 0.830 172 E CB -0.360 29.281 29.700 -0.099 0.000 0.751 172 E HN 0.516 nan 8.360 nan 0.000 0.491 173 Q N 0.082 119.718 119.800 -0.275 0.000 2.360 173 Q HA 0.127 4.467 4.340 -0.001 0.000 0.202 173 Q C 1.676 177.355 176.000 -0.536 0.000 0.915 173 Q CA 0.096 55.660 55.803 -0.398 0.000 0.943 173 Q CB 0.211 28.662 28.738 -0.478 0.000 1.064 173 Q HN 0.300 nan 8.270 nan 0.000 0.511 174 R N 1.843 122.029 120.500 -0.523 0.000 2.094 174 R HA -0.156 4.183 4.340 -0.001 0.000 0.239 174 R C 1.863 178.058 176.300 -0.174 0.000 1.137 174 R CA 1.682 57.462 56.100 -0.533 0.000 0.943 174 R CB 0.179 30.195 30.300 -0.473 0.000 0.850 174 R HN 0.068 nan 8.270 nan 0.000 0.433 175 K N 0.028 120.346 120.400 -0.136 0.000 2.057 175 K HA -0.097 4.222 4.320 -0.001 0.000 0.207 175 K C 2.100 178.700 176.600 -0.000 0.000 1.049 175 K CA 1.593 57.852 56.287 -0.047 0.000 0.931 175 K CB -0.123 32.350 32.500 -0.045 0.000 0.714 175 K HN 0.273 nan 8.250 nan 0.000 0.440 176 I N 0.167 120.722 120.570 -0.025 0.000 2.361 176 I HA -0.286 3.884 4.170 -0.001 0.000 0.251 176 I C 1.963 178.172 176.117 0.153 0.000 1.133 176 I CA 1.406 62.733 61.300 0.045 0.000 1.413 176 I CB -0.367 37.652 38.000 0.032 0.000 1.073 176 I HN 0.319 nan 8.210 nan 0.000 0.424 177 H N -0.174 118.940 119.070 0.073 0.000 2.403 177 H HA -0.049 4.507 4.556 -0.001 0.000 0.298 177 H C 2.380 177.756 175.328 0.080 0.000 1.059 177 H CA 0.675 56.783 56.048 0.101 0.000 1.363 177 H CB 0.179 30.069 29.762 0.214 0.000 1.410 177 H HN 0.176 nan 8.280 nan 0.000 0.528 178 M N 0.495 120.210 119.600 0.192 0.000 2.108 178 M HA -0.184 4.295 4.480 -0.001 0.000 0.261 178 M C 2.363 178.715 176.300 0.086 0.000 1.066 178 M CA 1.240 56.608 55.300 0.114 0.000 1.107 178 M CB -0.887 31.758 32.600 0.074 0.000 1.356 178 M HN 0.327 nan 8.290 nan 0.000 0.406 179 L N 0.157 121.432 121.223 0.086 0.000 1.970 179 L HA -0.222 4.118 4.340 -0.001 0.000 0.212 179 L C 2.773 179.686 176.870 0.071 0.000 1.071 179 L CA 1.550 56.433 54.840 0.071 0.000 0.751 179 L CB -0.769 41.334 42.059 0.073 0.000 0.889 179 L HN 0.312 nan 8.230 nan 0.000 0.432 180 A N -0.303 122.576 122.820 0.098 0.000 1.986 180 A HA -0.253 4.067 4.320 -0.001 0.000 0.220 180 A C 2.283 179.898 177.584 0.052 0.000 1.171 180 A CA 1.813 53.898 52.037 0.080 0.000 0.640 180 A CB -0.521 18.540 19.000 0.101 0.000 0.811 180 A HN 0.406 nan 8.150 nan 0.000 0.451 181 R N -0.917 119.615 120.500 0.054 0.000 2.161 181 R HA 0.010 4.350 4.340 -0.001 0.000 0.213 181 R C 1.991 178.308 176.300 0.029 0.000 1.055 181 R CA 1.067 57.188 56.100 0.036 0.000 0.996 181 R CB -0.108 30.216 30.300 0.040 0.000 0.901 181 R HN 0.646 nan 8.270 nan 0.000 0.456 182 E N 0.435 120.654 120.200 0.032 0.000 2.112 182 E HA -0.076 4.274 4.350 -0.001 0.000 0.190 182 E C 1.756 178.363 176.600 0.011 0.000 0.979 182 E CA 0.858 57.271 56.400 0.022 0.000 0.814 182 E CB 0.214 29.929 29.700 0.025 0.000 0.762 182 E HN 0.284 nan 8.360 nan 0.000 0.460 183 L N 0.585 121.814 121.223 0.010 0.000 2.416 183 L HA 0.148 4.487 4.340 -0.001 0.000 0.216 183 L C 0.870 177.720 176.870 -0.034 0.000 1.098 183 L CA 0.019 54.853 54.840 -0.009 0.000 0.840 183 L CB 0.192 42.246 42.059 -0.007 0.000 0.981 183 L HN -0.016 nan 8.230 nan 0.000 0.462 184 L N -0.056 121.155 121.223 -0.020 0.000 2.343 184 L HA 0.246 4.585 4.340 -0.001 0.000 0.275 184 L C -1.214 175.652 176.870 -0.007 0.000 1.056 184 L CA -1.743 53.076 54.840 -0.034 0.000 0.804 184 L CB 0.584 42.656 42.059 0.022 0.000 1.203 184 L HN -0.214 nan 8.230 nan 0.000 0.440 185 P HA -0.140 nan 4.420 nan 0.000 0.215 185 P C -0.130 177.187 177.300 0.028 0.000 1.153 185 P CA 1.220 64.329 63.100 0.016 0.000 0.853 185 P CB 0.167 31.889 31.700 0.037 0.000 0.788 186 K N 0.682 121.112 120.400 0.050 0.000 2.240 186 K HA 0.193 4.513 4.320 -0.001 0.000 0.271 186 K C -0.485 176.132 176.600 0.028 0.000 1.018 186 K CA -0.557 55.750 56.287 0.034 0.000 0.874 186 K CB 0.643 33.164 32.500 0.034 0.000 1.098 186 K HN -0.144 nan 8.250 nan 0.000 0.458 187 K N 3.295 123.703 120.400 0.014 0.000 2.339 187 K HA 0.101 4.420 4.320 -0.001 0.000 0.286 187 K C -0.041 176.556 176.600 -0.006 0.000 1.050 187 K CA -0.562 55.729 56.287 0.007 0.000 0.956 187 K CB 1.044 33.548 32.500 0.007 0.000 0.990 187 K HN 0.458 nan 8.250 nan 0.000 0.475 188 V N 0.732 120.632 119.914 -0.023 0.000 2.546 188 V HA 0.216 4.335 4.120 -0.001 0.000 0.284 188 V C 0.349 176.398 176.094 -0.075 0.000 1.050 188 V CA -1.101 61.165 62.300 -0.056 0.000 0.981 188 V CB 1.217 32.982 31.823 -0.097 0.000 0.990 188 V HN 0.341 nan 8.190 nan 0.000 0.474 189 V N 3.543 123.415 119.914 -0.071 0.000 2.521 189 V HA 0.118 4.237 4.120 -0.001 0.000 0.286 189 V C 0.435 176.421 176.094 -0.179 0.000 1.034 189 V CA 0.017 62.265 62.300 -0.087 0.000 1.045 189 V CB 0.518 32.316 31.823 -0.042 0.000 0.974 189 V HN 1.094 nan 8.190 nan 0.000 0.480 190 C N 6.880 126.050 119.300 -0.217 0.000 2.281 190 C HA 0.582 5.042 4.460 -0.001 0.000 0.325 190 C C 0.227 174.928 174.990 -0.482 0.000 1.282 190 C CA -0.744 58.041 59.018 -0.389 0.000 1.640 190 C CB -0.249 27.283 27.740 -0.347 0.000 2.288 190 C HN 0.715 nan 8.230 nan 0.000 0.507 191 I N 3.619 123.906 120.570 -0.471 0.000 2.328 191 I HA 0.285 4.455 4.170 -0.001 0.000 0.287 191 I C -0.298 175.608 176.117 -0.352 0.000 1.012 191 I CA -0.146 60.929 61.300 -0.376 0.000 1.195 191 I CB 0.535 38.363 38.000 -0.286 0.000 1.350 191 I HN 0.723 nan 8.210 nan 0.000 0.464 192 H N 4.964 124.003 119.070 -0.051 0.000 2.476 192 H HA 0.381 4.936 4.556 -0.001 0.000 0.328 192 H C -0.459 174.819 175.328 -0.083 0.000 1.073 192 H CA -0.884 55.136 56.048 -0.046 0.000 1.229 192 H CB 1.024 30.773 29.762 -0.022 0.000 1.432 192 H HN 0.461 nan 8.280 nan 0.000 0.477 193 N N 4.318 123.030 118.700 0.021 0.000 2.509 193 N HA 0.160 4.899 4.740 -0.001 0.000 0.287 193 N C -2.484 172.967 175.510 -0.099 0.000 1.121 193 N CA -1.766 51.236 53.050 -0.081 0.000 0.977 193 N CB 1.131 39.546 38.487 -0.120 0.000 1.167 193 N HN 0.421 nan 8.380 nan 0.000 0.476 194 P HA -0.007 nan 4.420 nan 0.000 0.268 194 P C -0.411 176.780 177.300 -0.181 0.000 1.208 194 P CA -0.048 62.947 63.100 -0.174 0.000 0.777 194 P CB 0.594 32.134 31.700 -0.267 0.000 0.875 195 V N 3.519 123.369 119.914 -0.106 0.000 2.407 195 V HA 0.218 4.337 4.120 -0.001 0.000 0.278 195 V C 0.797 176.858 176.094 -0.056 0.000 1.037 195 V CA -0.698 61.555 62.300 -0.077 0.000 0.900 195 V CB 0.491 32.283 31.823 -0.052 0.000 0.983 195 V HN 0.333 nan 8.190 nan 0.000 0.459 196 L N 3.900 125.096 121.223 -0.045 0.000 2.397 196 L HA 0.326 4.665 4.340 -0.001 0.000 0.271 196 L C 0.867 177.752 176.870 0.024 0.000 1.148 196 L CA 0.001 54.849 54.840 0.012 0.000 0.825 196 L CB 0.787 42.879 42.059 0.056 0.000 1.117 196 L HN 0.663 nan 8.230 nan 0.000 0.456 197 T N 1.399 115.988 114.554 0.059 0.000 2.898 197 T HA 0.242 4.591 4.350 -0.001 0.000 0.301 197 T C 0.602 175.330 174.700 0.048 0.000 1.049 197 T CA -0.369 61.761 62.100 0.050 0.000 1.095 197 T CB 1.165 70.078 68.868 0.075 0.000 0.976 197 T HN 0.761 nan 8.240 nan 0.000 0.539 198 G N 0.641 109.457 108.800 0.027 0.000 2.527 198 G HA2 0.335 4.294 3.960 -0.001 0.000 0.248 198 G HA3 0.335 4.294 3.960 -0.001 0.000 0.248 198 G C 1.035 175.963 174.900 0.046 0.000 1.231 198 G CA -0.704 44.413 45.100 0.029 0.000 0.838 198 G HN 0.789 nan 8.290 nan 0.000 0.570 199 L N 0.574 121.825 121.223 0.046 0.000 2.127 199 L HA -0.081 4.258 4.340 -0.001 0.000 0.211 199 L C 2.406 179.325 176.870 0.081 0.000 1.089 199 L CA 1.509 56.386 54.840 0.061 0.000 0.757 199 L CB -0.179 41.897 42.059 0.028 0.000 0.899 199 L HN 0.717 nan 8.230 nan 0.000 0.434 200 D N -0.614 119.810 120.400 0.040 0.000 2.349 200 D HA -0.013 4.627 4.640 -0.001 0.000 0.224 200 D C 1.526 177.791 176.300 -0.058 0.000 1.029 200 D CA 0.827 54.846 54.000 0.031 0.000 0.879 200 D CB 0.103 40.901 40.800 -0.004 0.000 0.906 200 D HN 0.269 nan 8.370 nan 0.000 0.528 201 G N 0.059 108.818 108.800 -0.068 0.000 2.179 201 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.260 201 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.260 201 G C -0.046 174.661 174.900 -0.321 0.000 0.977 201 G CA 0.202 45.128 45.100 -0.291 0.000 0.641 201 G HN 0.480 nan 8.290 nan 0.000 0.533 202 E N 0.605 120.687 120.200 -0.196 0.000 2.081 202 E HA 0.508 4.857 4.350 -0.001 0.000 0.276 202 E C 0.799 177.354 176.600 -0.075 0.000 0.950 202 E CA 0.107 56.421 56.400 -0.142 0.000 0.776 202 E CB 1.026 30.657 29.700 -0.114 0.000 1.094 202 E HN 1.411 nan 8.360 nan 0.000 0.402 203 G N 2.812 111.575 108.800 -0.063 0.000 2.846 203 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.660 203 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.660 203 G C -0.324 174.562 174.900 -0.022 0.000 1.464 203 G CA -0.767 44.312 45.100 -0.035 0.000 0.891 203 G HN 0.349 nan 8.290 nan 0.000 0.552 204 K N -0.567 119.824 120.400 -0.015 0.000 2.187 204 K HA 0.483 4.803 4.320 -0.001 0.000 0.247 204 K C 1.144 177.739 176.600 -0.007 0.000 1.019 204 K CA -0.207 56.073 56.287 -0.011 0.000 0.893 204 K CB 0.391 32.881 32.500 -0.017 0.000 1.025 204 K HN 0.764 nan 8.250 nan 0.000 0.500 205 M N 1.402 120.990 119.600 -0.019 0.000 2.105 205 M HA 0.208 4.688 4.480 -0.001 0.000 0.350 205 M C -0.681 175.577 176.300 -0.070 0.000 1.308 205 M CA 0.146 55.422 55.300 -0.039 0.000 1.108 205 M CB 0.417 32.971 32.600 -0.077 0.000 1.622 205 M HN 0.552 nan 8.290 nan 0.000 0.468 206 S N 2.474 118.179 115.700 0.008 0.000 2.638 206 S HA 0.419 4.888 4.470 -0.001 0.000 0.302 206 S C 0.327 175.013 174.600 0.142 0.000 1.096 206 S CA -0.755 57.481 58.200 0.061 0.000 0.953 206 S CB 1.806 65.049 63.200 0.071 0.000 1.107 206 S HN 0.737 nan 8.310 nan 0.000 0.503 207 S N 0.271 116.078 115.700 0.179 0.000 2.607 207 S HA 0.019 4.489 4.470 -0.001 0.000 0.224 207 S C 1.453 176.189 174.600 0.227 0.000 0.969 207 S CA 0.818 59.074 58.200 0.093 0.000 0.927 207 S CB -0.694 62.528 63.200 0.037 0.000 0.772 207 S HN 0.868 nan 8.310 nan 0.000 0.533 208 S N -0.667 115.149 115.700 0.194 0.000 2.540 208 S HA 0.328 4.798 4.470 -0.001 0.000 0.222 208 S C 1.203 175.893 174.600 0.149 0.000 1.008 208 S CA -0.421 57.876 58.200 0.161 0.000 0.939 208 S CB -0.021 63.240 63.200 0.101 0.000 0.865 208 S HN 0.306 nan 8.310 nan 0.000 0.499 209 K N 1.049 121.550 120.400 0.167 0.000 2.393 209 K HA 0.252 4.571 4.320 -0.001 0.000 0.193 209 K C 1.039 177.715 176.600 0.126 0.000 1.026 209 K CA 0.356 56.714 56.287 0.119 0.000 1.064 209 K CB -0.111 32.439 32.500 0.085 0.000 0.833 209 K HN 0.510 nan 8.250 nan 0.000 0.521 210 G N 3.484 112.429 108.800 0.241 0.000 2.341 210 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.292 210 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.292 210 G C -0.118 174.684 174.900 -0.163 0.000 1.021 210 G CA 0.766 45.888 45.100 0.037 0.000 0.905 210 G HN 0.514 nan 8.290 nan 0.000 0.508 211 N N -0.590 118.112 118.700 0.004 0.000 2.401 211 N HA 0.414 5.154 4.740 -0.001 0.000 0.264 211 N C 0.067 175.584 175.510 0.012 0.000 1.238 211 N CA -0.535 52.498 53.050 -0.027 0.000 0.889 211 N CB -0.128 38.376 38.487 0.027 0.000 1.196 211 N HN 0.597 nan 8.380 nan 0.000 0.511 212 F N -1.376 118.569 119.950 -0.009 0.000 2.598 212 F HA 0.717 5.243 4.527 -0.001 0.000 0.327 212 F C -0.461 175.352 175.800 0.022 0.000 1.057 212 F CA -1.785 56.202 58.000 -0.023 0.000 0.957 212 F CB 1.064 40.031 39.000 -0.055 0.000 1.278 212 F HN -0.254 nan 8.300 nan 0.000 0.484 213 I N 2.493 123.229 120.570 0.276 0.000 2.312 213 I HA 0.512 4.682 4.170 -0.001 0.000 0.290 213 I C 0.106 176.436 176.117 0.354 0.000 1.008 213 I CA -0.859 60.556 61.300 0.191 0.000 1.226 213 I CB 1.264 39.303 38.000 0.064 0.000 1.371 213 I HN 0.923 nan 8.210 nan 0.000 0.468 214 A N 5.359 128.403 122.820 0.374 0.000 2.371 214 A HA 0.262 4.582 4.320 -0.001 0.000 0.257 214 A C 1.255 178.896 177.584 0.094 0.000 1.089 214 A CA -0.392 51.825 52.037 0.301 0.000 0.794 214 A CB 0.751 19.941 19.000 0.316 0.000 1.029 214 A HN 0.795 nan 8.150 nan 0.000 0.488 215 V N -0.483 119.436 119.914 0.008 0.000 3.026 215 V HA -0.084 4.036 4.120 -0.001 0.000 0.265 215 V C 0.795 176.830 176.094 -0.098 0.000 1.121 215 V CA 2.202 64.434 62.300 -0.113 0.000 1.142 215 V CB -0.782 30.905 31.823 -0.228 0.000 0.730 215 V HN 0.866 nan 8.190 nan 0.000 0.503 216 D N -1.819 118.557 120.400 -0.039 0.000 2.479 216 D HA 0.121 4.760 4.640 -0.001 0.000 0.218 216 D C -0.051 176.250 176.300 0.002 0.000 1.177 216 D CA -0.491 53.492 54.000 -0.028 0.000 0.830 216 D CB -0.306 40.484 40.800 -0.017 0.000 1.014 216 D HN 0.388 nan 8.370 nan 0.000 0.503 217 D N 1.424 121.832 120.400 0.013 0.000 2.449 217 D HA 0.041 4.681 4.640 -0.001 0.000 0.236 217 D C 0.588 176.884 176.300 -0.006 0.000 1.149 217 D CA 0.277 54.284 54.000 0.012 0.000 0.878 217 D CB 1.120 41.929 40.800 0.014 0.000 1.198 217 D HN 0.200 nan 8.370 nan 0.000 0.446 218 S N 1.962 117.658 115.700 -0.007 0.000 2.564 218 S HA 0.169 4.639 4.470 -0.001 0.000 0.278 218 S C -1.829 172.763 174.600 -0.012 0.000 1.333 218 S CA -1.047 57.147 58.200 -0.010 0.000 1.048 218 S CB 1.445 64.639 63.200 -0.009 0.000 0.900 218 S HN 0.170 nan 8.310 nan 0.000 0.505 219 P HA -0.150 nan 4.420 nan 0.000 0.218 219 P C 0.862 178.156 177.300 -0.009 0.000 1.146 219 P CA 1.444 64.538 63.100 -0.011 0.000 0.820 219 P CB -0.008 31.687 31.700 -0.009 0.000 0.778 220 E N -0.665 119.530 120.200 -0.009 0.000 2.107 220 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 220 E C 1.985 178.578 176.600 -0.011 0.000 0.982 220 E CA 0.743 57.139 56.400 -0.008 0.000 0.809 220 E CB -0.458 29.237 29.700 -0.008 0.000 0.756 220 E HN 0.368 nan 8.360 nan 0.000 0.459 221 E N 0.786 120.977 120.200 -0.015 0.000 2.031 221 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 221 E C 2.129 178.716 176.600 -0.021 0.000 0.994 221 E CA 0.949 57.336 56.400 -0.022 0.000 0.800 221 E CB -0.109 29.576 29.700 -0.025 0.000 0.752 221 E HN 0.245 nan 8.360 nan 0.000 0.447 222 I N 0.714 121.275 120.570 -0.016 0.000 2.151 222 I HA -0.346 3.824 4.170 -0.001 0.000 0.243 222 I C 2.561 178.674 176.117 -0.008 0.000 1.080 222 I CA 1.365 62.657 61.300 -0.013 0.000 1.339 222 I CB -0.320 37.672 38.000 -0.014 0.000 1.039 222 I HN 0.060 nan 8.210 nan 0.000 0.409 223 R N 0.580 121.077 120.500 -0.006 0.000 2.081 223 R HA -0.122 4.217 4.340 -0.001 0.000 0.235 223 R C 2.424 178.723 176.300 -0.001 0.000 1.131 223 R CA 1.521 57.620 56.100 -0.001 0.000 0.960 223 R CB -0.426 29.873 30.300 -0.001 0.000 0.856 223 R HN 0.402 nan 8.270 nan 0.000 0.436 224 A N 1.075 123.891 122.820 -0.006 0.000 1.968 224 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 224 A C 1.854 179.432 177.584 -0.008 0.000 1.169 224 A CA 1.050 53.083 52.037 -0.007 0.000 0.638 224 A CB -0.103 18.890 19.000 -0.012 0.000 0.812 224 A HN 0.158 nan 8.150 nan 0.000 0.446 225 K N -0.199 120.192 120.400 -0.015 0.000 2.001 225 K HA -0.034 4.286 4.320 -0.001 0.000 0.208 225 K C 1.817 178.418 176.600 0.002 0.000 1.048 225 K CA 1.354 57.631 56.287 -0.017 0.000 0.932 225 K CB -0.289 32.192 32.500 -0.033 0.000 0.715 225 K HN 0.365 nan 8.250 nan 0.000 0.437 226 I N 1.809 122.383 120.570 0.007 0.000 2.151 226 I HA -0.317 3.853 4.170 -0.001 0.000 0.243 226 I C 2.383 178.513 176.117 0.021 0.000 1.080 226 I CA 1.545 62.856 61.300 0.017 0.000 1.339 226 I CB -0.833 37.176 38.000 0.016 0.000 1.039 226 I HN 0.268 nan 8.210 nan 0.000 0.409 227 K N 1.232 121.641 120.400 0.015 0.000 2.063 227 K HA -0.240 4.079 4.320 -0.001 0.000 0.208 227 K C 2.179 178.792 176.600 0.022 0.000 1.048 227 K CA 1.739 58.037 56.287 0.018 0.000 0.928 227 K CB -0.062 32.445 32.500 0.012 0.000 0.713 227 K HN 0.146 nan 8.250 nan 0.000 0.442 228 K N 0.088 120.500 120.400 0.020 0.000 2.365 228 K HA 0.062 4.381 4.320 -0.001 0.000 0.197 228 K C 0.106 176.733 176.600 0.046 0.000 1.042 228 K CA 0.238 56.540 56.287 0.026 0.000 0.987 228 K CB 0.122 32.631 32.500 0.015 0.000 0.779 228 K HN 0.177 nan 8.250 nan 0.000 0.484 229 A N 0.786 123.636 122.820 0.049 0.000 2.448 229 A HA -0.039 4.281 4.320 -0.001 0.000 0.239 229 A C -0.700 176.954 177.584 0.117 0.000 1.080 229 A CA -0.192 51.894 52.037 0.082 0.000 0.779 229 A CB -0.149 18.893 19.000 0.070 0.000 1.026 229 A HN 0.391 nan 8.150 nan 0.000 0.499 230 Y N 0.613 120.927 120.300 0.024 0.000 2.496 230 Y HA 0.349 4.898 4.550 -0.001 0.000 0.334 230 Y C 0.259 176.184 175.900 0.043 0.000 1.080 230 Y CA 0.280 58.399 58.100 0.032 0.000 1.355 230 Y CB 0.519 38.997 38.460 0.030 0.000 1.193 230 Y HN 0.707 nan 8.280 nan 0.000 0.523 231 C N 10.258 129.339 119.300 -0.365 0.000 3.166 231 C HA 0.361 4.820 4.460 -0.001 0.000 0.277 231 C C -2.889 171.981 174.990 -0.200 0.000 0.984 231 C CA -1.452 57.430 59.018 -0.227 0.000 1.142 231 C CB -1.107 26.599 27.740 -0.057 0.000 1.721 231 C HN 0.779 nan 8.230 nan 0.000 0.628 232 P HA 0.403 nan 4.420 nan 0.000 0.282 232 P C -0.109 177.118 177.300 -0.122 0.000 1.249 232 P CA 0.196 63.150 63.100 -0.243 0.000 0.806 232 P CB 0.816 32.334 31.700 -0.303 0.000 0.984 233 A N 2.142 124.819 122.820 -0.238 0.000 2.566 233 A HA 0.372 4.692 4.320 -0.001 0.000 0.245 233 A C 1.538 178.852 177.584 -0.450 0.000 1.056 233 A CA 0.732 52.513 52.037 -0.428 0.000 0.757 233 A CB -1.635 17.159 19.000 -0.345 0.000 0.979 233 A HN 0.939 nan 8.150 nan 0.000 0.508 234 G N 1.085 109.359 108.800 -0.877 0.000 2.187 234 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.261 234 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.261 234 G C 0.122 174.954 174.900 -0.113 0.000 1.000 234 G CA 0.436 45.216 45.100 -0.532 0.000 0.718 234 G HN 1.523 nan 8.290 nan 0.000 0.519 235 V N 0.609 120.583 119.914 0.101 0.000 2.313 235 V HA 0.374 4.494 4.120 -0.001 0.000 0.278 235 V C 1.322 177.611 176.094 0.325 0.000 1.017 235 V CA -0.211 62.202 62.300 0.187 0.000 0.823 235 V CB 1.446 33.320 31.823 0.085 0.000 1.010 235 V HN 0.071 nan 8.190 nan 0.000 0.443 236 V N 3.376 123.431 119.914 0.235 0.000 2.500 236 V HA 0.027 4.147 4.120 -0.001 0.000 0.243 236 V C 1.222 177.402 176.094 0.144 0.000 1.039 236 V CA 0.660 63.065 62.300 0.175 0.000 1.053 236 V CB -0.175 31.738 31.823 0.151 0.000 0.695 236 V HN 0.955 nan 8.190 nan 0.000 0.463 237 E N 1.492 121.775 120.200 0.138 0.000 2.415 237 E HA 0.185 4.535 4.350 -0.001 0.000 0.263 237 E C 1.029 177.728 176.600 0.165 0.000 0.995 237 E CA 0.696 57.174 56.400 0.130 0.000 0.915 237 E CB 0.142 29.905 29.700 0.105 0.000 0.951 237 E HN 0.488 nan 8.360 nan 0.000 0.449 238 G N 3.282 112.171 108.800 0.148 0.000 2.225 238 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.267 238 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.267 238 G C 0.004 175.058 174.900 0.257 0.000 1.024 238 G CA 0.416 45.615 45.100 0.164 0.000 0.784 238 G HN 0.637 nan 8.290 nan 0.000 0.507 239 N N 0.483 119.309 118.700 0.210 0.000 2.485 239 N HA 0.352 5.092 4.740 -0.001 0.000 0.243 239 N C -0.616 174.973 175.510 0.132 0.000 0.987 239 N CA -1.899 51.259 53.050 0.180 0.000 0.940 239 N CB 1.803 40.333 38.487 0.072 0.000 1.122 239 N HN 0.073 nan 8.380 nan 0.000 0.509 240 P HA -0.111 nan 4.420 nan 0.000 0.218 240 P C 1.563 178.931 177.300 0.113 0.000 1.149 240 P CA 0.692 63.874 63.100 0.136 0.000 0.817 240 P CB 0.605 32.383 31.700 0.131 0.000 0.785 241 I N -0.951 119.657 120.570 0.063 0.000 2.202 241 I HA -0.160 4.009 4.170 -0.001 0.000 0.242 241 I C 2.502 178.625 176.117 0.011 0.000 1.091 241 I CA 1.351 62.667 61.300 0.026 0.000 1.368 241 I CB -1.497 36.488 38.000 -0.026 0.000 1.058 241 I HN -0.038 nan 8.210 nan 0.000 0.410 242 M N 0.491 120.062 119.600 -0.048 0.000 2.080 242 M HA -0.195 4.285 4.480 -0.001 0.000 0.260 242 M C 2.209 178.544 176.300 0.059 0.000 1.068 242 M CA 1.592 56.893 55.300 0.000 0.000 1.109 242 M CB -1.229 31.338 32.600 -0.055 0.000 1.342 242 M HN 0.278 nan 8.290 nan 0.000 0.405 243 E N 0.297 120.539 120.200 0.070 0.000 2.058 243 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 243 E C 2.032 178.748 176.600 0.194 0.000 0.997 243 E CA 1.354 57.819 56.400 0.108 0.000 0.801 243 E CB -0.254 29.607 29.700 0.268 0.000 0.746 243 E HN 0.461 nan 8.360 nan 0.000 0.450 244 I N 0.970 121.704 120.570 0.274 0.000 2.264 244 I HA -0.303 3.866 4.170 -0.001 0.000 0.248 244 I C 2.482 178.790 176.117 0.317 0.000 1.111 244 I CA 0.994 62.550 61.300 0.427 0.000 1.382 244 I CB -0.313 37.845 38.000 0.264 0.000 1.060 244 I HN 0.114 nan 8.210 nan 0.000 0.418 245 A N 0.551 123.468 122.820 0.161 0.000 1.930 245 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 245 A C 2.408 180.043 177.584 0.085 0.000 1.175 245 A CA 1.757 53.901 52.037 0.178 0.000 0.627 245 A CB -0.445 18.707 19.000 0.253 0.000 0.815 245 A HN 0.366 nan 8.150 nan 0.000 0.443 246 K N -1.686 118.475 120.400 -0.399 0.000 2.062 246 K HA -0.115 4.205 4.320 -0.001 0.000 0.205 246 K C 1.483 177.660 176.600 -0.706 0.000 1.051 246 K CA 1.618 57.239 56.287 -1.110 0.000 0.941 246 K CB -0.227 31.121 32.500 -1.921 0.000 0.719 246 K HN 0.614 nan 8.250 nan 0.000 0.440 247 Y N -1.793 118.310 120.300 -0.327 0.000 2.497 247 Y HA 0.114 4.663 4.550 -0.001 0.000 0.265 247 Y C 1.130 176.606 175.900 -0.707 0.000 1.111 247 Y CA -0.057 57.701 58.100 -0.570 0.000 1.288 247 Y CB 0.523 38.513 38.460 -0.783 0.000 1.082 247 Y HN -0.014 nan 8.280 nan 0.000 0.536 248 F N -1.928 118.087 119.950 0.108 0.000 2.667 248 F HA 0.232 4.759 4.527 -0.001 0.000 0.288 248 F C 0.121 175.962 175.800 0.069 0.000 1.086 248 F CA -0.396 57.661 58.000 0.096 0.000 1.297 248 F CB 0.188 39.274 39.000 0.143 0.000 1.059 248 F HN -0.263 nan 8.300 nan 0.000 0.624 249 L N 1.384 122.725 121.223 0.197 0.000 2.371 249 L HA 0.195 4.534 4.340 -0.001 0.000 0.272 249 L C 0.227 177.053 176.870 -0.073 0.000 1.124 249 L CA -0.340 54.511 54.840 0.018 0.000 0.816 249 L CB 0.405 42.396 42.059 -0.113 0.000 1.129 249 L HN 0.039 nan 8.230 nan 0.000 0.448 250 E N 1.921 122.041 120.200 -0.134 0.000 2.301 250 E HA 0.313 4.663 4.350 -0.001 0.000 0.275 250 E C -1.473 174.951 176.600 -0.294 0.000 1.030 250 E CA -0.306 56.048 56.400 -0.076 0.000 0.852 250 E CB 0.897 30.591 29.700 -0.012 0.000 1.060 250 E HN 0.323 nan 8.360 nan 0.000 0.401 251 Y N 1.096 121.422 120.300 0.043 0.000 2.409 251 Y HA 0.305 4.854 4.550 -0.001 0.000 0.343 251 Y C -1.921 173.999 175.900 0.033 0.000 0.973 251 Y CA -2.571 55.553 58.100 0.041 0.000 1.064 251 Y CB 0.948 39.434 38.460 0.044 0.000 1.207 251 Y HN 0.424 nan 8.280 nan 0.000 0.452 252 P HA 0.204 nan 4.420 nan 0.000 0.271 252 P C -1.324 175.991 177.300 0.025 0.000 1.216 252 P CA -0.340 62.844 63.100 0.139 0.000 0.776 252 P CB 0.696 32.449 31.700 0.088 0.000 0.881 253 L N 2.396 123.626 121.223 0.012 0.000 2.341 253 L HA 0.519 4.858 4.340 -0.001 0.000 0.278 253 L C -0.519 176.350 176.870 -0.002 0.000 1.005 253 L CA 0.061 54.842 54.840 -0.098 0.000 0.818 253 L CB 1.835 43.716 42.059 -0.296 0.000 1.259 253 L HN 0.287 nan 8.230 nan 0.000 0.418 254 T N 6.303 120.852 114.554 -0.009 0.000 2.767 254 T HA 0.554 4.903 4.350 -0.001 0.000 0.284 254 T C -0.045 174.665 174.700 0.016 0.000 0.973 254 T CA 0.023 62.133 62.100 0.016 0.000 0.996 254 T CB 0.565 69.442 68.868 0.016 0.000 0.927 254 T HN 0.430 nan 8.240 nan 0.000 0.456 255 I N 3.866 124.456 120.570 0.034 0.000 2.306 255 I HA 0.243 4.412 4.170 -0.001 0.000 0.288 255 I C 0.580 176.724 176.117 0.045 0.000 1.036 255 I CA -0.681 60.643 61.300 0.041 0.000 1.221 255 I CB 0.722 38.757 38.000 0.058 0.000 1.385 255 I HN 0.284 nan 8.210 nan 0.000 0.472 256 K N 7.673 128.097 120.400 0.039 0.000 2.383 256 K HA 0.410 4.730 4.320 -0.001 0.000 0.286 256 K C -0.478 176.156 176.600 0.058 0.000 1.051 256 K CA -0.201 56.112 56.287 0.043 0.000 0.974 256 K CB 0.756 33.277 32.500 0.035 0.000 0.968 256 K HN 0.552 nan 8.250 nan 0.000 0.475 257 R N 2.893 123.436 120.500 0.072 0.000 2.698 257 R HA 0.345 4.684 4.340 -0.001 0.000 0.275 257 R C -2.782 173.586 176.300 0.113 0.000 1.001 257 R CA -2.116 54.048 56.100 0.107 0.000 0.896 257 R CB 0.961 31.338 30.300 0.128 0.000 1.218 257 R HN 0.333 nan 8.270 nan 0.000 0.462 258 P HA -0.045 nan 4.420 nan 0.000 0.268 258 P C 0.176 177.500 177.300 0.039 0.000 1.208 258 P CA -0.031 63.123 63.100 0.090 0.000 0.777 258 P CB 0.626 32.391 31.700 0.109 0.000 0.875 259 E N 2.181 122.372 120.200 -0.016 0.000 2.209 259 E HA -0.236 4.113 4.350 -0.001 0.000 0.196 259 E C 1.618 178.158 176.600 -0.100 0.000 0.993 259 E CA 1.212 57.591 56.400 -0.036 0.000 0.819 259 E CB -0.157 29.520 29.700 -0.037 0.000 0.745 259 E HN 0.536 nan 8.360 nan 0.000 0.477 260 K N 0.319 120.588 120.400 -0.218 0.000 2.103 260 K HA -0.131 4.189 4.320 -0.001 0.000 0.207 260 K C 0.992 177.271 176.600 -0.534 0.000 1.048 260 K CA 1.164 57.178 56.287 -0.455 0.000 0.930 260 K CB -0.077 31.997 32.500 -0.711 0.000 0.716 260 K HN 0.048 nan 8.250 nan 0.000 0.444 261 F N -0.747 119.195 119.950 -0.013 0.000 2.772 261 F HA 0.322 4.849 4.527 -0.001 0.000 0.302 261 F C 1.065 176.866 175.800 0.002 0.000 1.136 261 F CA -0.010 57.983 58.000 -0.013 0.000 1.322 261 F CB 1.588 40.571 39.000 -0.028 0.000 0.967 261 F HN 0.284 nan 8.300 nan 0.000 0.513 262 G N -0.404 108.460 108.800 0.105 0.000 2.253 262 G HA2 0.103 4.063 3.960 -0.001 0.000 0.209 262 G HA3 0.103 4.063 3.960 -0.001 0.000 0.209 262 G C 0.584 175.519 174.900 0.059 0.000 0.997 262 G CA -0.212 44.935 45.100 0.078 0.000 0.640 262 G HN 1.064 nan 8.290 nan 0.000 0.496 263 G N -0.118 108.721 108.800 0.065 0.000 2.814 263 G HA2 0.210 4.170 3.960 -0.001 0.000 0.677 263 G HA3 0.210 4.170 3.960 -0.001 0.000 0.677 263 G C -0.435 174.500 174.900 0.057 0.000 1.429 263 G CA 0.186 45.316 45.100 0.050 0.000 0.868 263 G HN 0.981 nan 8.290 nan 0.000 0.553 264 D N -0.154 120.275 120.400 0.048 0.000 2.571 264 D HA 0.368 5.007 4.640 -0.001 0.000 0.231 264 D C 1.034 177.362 176.300 0.046 0.000 1.133 264 D CA 1.287 55.315 54.000 0.046 0.000 0.862 264 D CB 0.557 41.379 40.800 0.036 0.000 1.179 264 D HN 1.054 nan 8.370 nan 0.000 0.474 265 L N -1.201 120.052 121.223 0.050 0.000 2.408 265 L HA 0.637 4.977 4.340 -0.001 0.000 0.268 265 L C -0.643 176.258 176.870 0.051 0.000 0.986 265 L CA -0.794 54.076 54.840 0.050 0.000 0.820 265 L CB 2.254 44.346 42.059 0.054 0.000 1.303 265 L HN 0.013 nan 8.230 nan 0.000 0.411 266 T N 3.141 117.725 114.554 0.050 0.000 2.795 266 T HA 0.574 4.924 4.350 -0.001 0.000 0.282 266 T C -0.124 174.620 174.700 0.073 0.000 0.980 266 T CA -0.443 61.691 62.100 0.056 0.000 1.012 266 T CB 1.582 70.478 68.868 0.047 0.000 0.936 266 T HN 0.636 nan 8.240 nan 0.000 0.457 267 V N 1.590 121.569 119.914 0.108 0.000 2.540 267 V HA 0.574 4.694 4.120 -0.001 0.000 0.302 267 V C 0.247 176.467 176.094 0.210 0.000 1.035 267 V CA -0.904 61.483 62.300 0.144 0.000 0.873 267 V CB 1.831 33.761 31.823 0.179 0.000 0.992 267 V HN 0.686 nan 8.190 nan 0.000 0.428 268 N N 2.351 121.134 118.700 0.139 0.000 2.353 268 N HA 0.120 4.860 4.740 -0.001 0.000 0.185 268 N C 0.401 175.967 175.510 0.094 0.000 1.098 268 N CA 0.854 53.985 53.050 0.136 0.000 0.872 268 N CB 0.609 39.138 38.487 0.070 0.000 0.970 268 N HN 1.018 nan 8.380 nan 0.000 0.467 269 S N -1.622 114.057 115.700 -0.035 0.000 2.537 269 S HA 0.164 4.634 4.470 -0.001 0.000 0.271 269 S C 0.320 174.552 174.600 -0.614 0.000 1.148 269 S CA -0.853 57.114 58.200 -0.387 0.000 0.868 269 S CB 0.914 63.993 63.200 -0.200 0.000 1.115 269 S HN 0.076 nan 8.310 nan 0.000 0.461 270 Y N 1.918 121.519 120.300 -1.164 0.000 2.193 270 Y HA -0.162 4.387 4.550 -0.001 0.000 0.285 270 Y C 1.901 177.639 175.900 -0.271 0.000 1.166 270 Y CA 2.577 60.290 58.100 -0.645 0.000 1.181 270 Y CB -0.367 37.784 38.460 -0.514 0.000 0.976 270 Y HN 0.869 nan 8.280 nan 0.000 0.520 271 E N 0.573 120.587 120.200 -0.310 0.000 2.070 271 E HA -0.235 4.114 4.350 -0.001 0.000 0.197 271 E C 2.111 178.562 176.600 -0.248 0.000 1.004 271 E CA 2.043 58.288 56.400 -0.258 0.000 0.805 271 E CB -0.296 29.331 29.700 -0.121 0.000 0.744 271 E HN 0.645 nan 8.360 nan 0.000 0.451 272 E N -0.192 119.898 120.200 -0.183 0.000 2.085 272 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 272 E C 2.056 178.588 176.600 -0.113 0.000 0.994 272 E CA 0.945 57.280 56.400 -0.109 0.000 0.801 272 E CB -0.175 29.494 29.700 -0.052 0.000 0.743 272 E HN 0.110 nan 8.360 nan 0.000 0.453 273 L N 1.571 122.697 121.223 -0.162 0.000 2.012 273 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 273 L C 2.232 178.979 176.870 -0.204 0.000 1.073 273 L CA 1.972 56.731 54.840 -0.134 0.000 0.748 273 L CB -0.397 41.605 42.059 -0.095 0.000 0.891 273 L HN 0.077 nan 8.230 nan 0.000 0.431 274 E N -1.046 118.871 120.200 -0.471 0.000 2.049 274 E HA -0.304 4.046 4.350 -0.001 0.000 0.198 274 E C 2.283 178.827 176.600 -0.093 0.000 1.007 274 E CA 1.711 57.903 56.400 -0.347 0.000 0.809 274 E CB -0.296 29.119 29.700 -0.475 0.000 0.749 274 E HN 0.621 nan 8.360 nan 0.000 0.450 275 S N 0.015 115.652 115.700 -0.105 0.000 2.359 275 S HA -0.198 4.272 4.470 -0.001 0.000 0.223 275 S C 2.075 176.668 174.600 -0.011 0.000 1.039 275 S CA 1.515 59.687 58.200 -0.046 0.000 1.042 275 S CB -0.424 62.745 63.200 -0.052 0.000 0.915 275 S HN 0.342 nan 8.310 nan 0.000 0.439 276 L N -0.337 120.888 121.223 0.003 0.000 2.083 276 L HA -0.026 4.314 4.340 -0.001 0.000 0.209 276 L C 2.376 179.280 176.870 0.057 0.000 1.083 276 L CA 1.701 56.559 54.840 0.030 0.000 0.752 276 L CB -0.530 41.557 42.059 0.046 0.000 0.899 276 L HN 0.398 nan 8.230 nan 0.000 0.433 277 F N 0.606 120.517 119.950 -0.065 0.000 2.163 277 F HA -0.184 4.343 4.527 -0.001 0.000 0.297 277 F C 2.408 178.172 175.800 -0.059 0.000 1.094 277 F CA 1.521 59.485 58.000 -0.060 0.000 1.290 277 F CB -0.052 38.907 39.000 -0.068 0.000 1.017 277 F HN -0.164 nan 8.300 nan 0.000 0.483 278 K N 0.014 120.415 120.400 0.002 0.000 2.097 278 K HA -0.158 4.161 4.320 -0.001 0.000 0.206 278 K C 1.724 178.253 176.600 -0.120 0.000 1.049 278 K CA 1.272 57.516 56.287 -0.072 0.000 0.933 278 K CB -0.317 32.183 32.500 0.001 0.000 0.717 278 K HN 0.195 nan 8.250 nan 0.000 0.442 279 N N 1.079 119.728 118.700 -0.085 0.000 2.609 279 N HA -0.087 4.652 4.740 -0.001 0.000 0.190 279 N C -0.424 175.022 175.510 -0.107 0.000 1.157 279 N CA 0.699 53.703 53.050 -0.076 0.000 0.918 279 N CB 0.196 38.658 38.487 -0.041 0.000 0.978 279 N HN 0.145 nan 8.380 nan 0.000 0.448 280 K N -0.307 119.978 120.400 -0.192 0.000 3.088 280 K HA -0.205 4.114 4.320 -0.001 0.000 0.273 280 K C 0.208 176.742 176.600 -0.110 0.000 1.111 280 K CA 0.670 56.823 56.287 -0.223 0.000 0.803 280 K CB -1.158 31.229 32.500 -0.189 0.000 1.226 280 K HN 0.420 nan 8.250 nan 0.000 0.485 281 E N 0.143 120.304 120.200 -0.065 0.000 2.371 281 E HA -0.030 4.319 4.350 -0.001 0.000 0.194 281 E C 0.279 176.897 176.600 0.031 0.000 1.012 281 E CA 0.393 56.790 56.400 -0.006 0.000 0.860 281 E CB 0.192 29.895 29.700 0.005 0.000 0.811 281 E HN 0.192 nan 8.360 nan 0.000 0.502 282 L N 0.963 122.204 121.223 0.030 0.000 2.376 282 L HA 0.235 4.575 4.340 -0.001 0.000 0.275 282 L C -0.664 176.270 176.870 0.108 0.000 0.987 282 L CA -0.706 54.199 54.840 0.108 0.000 0.828 282 L CB 1.459 43.622 42.059 0.174 0.000 1.249 282 L HN -0.081 nan 8.230 nan 0.000 0.409 283 H N 6.359 125.443 119.070 0.025 0.000 2.652 283 H HA 0.263 4.818 4.556 -0.001 0.000 0.349 283 H C -1.974 173.415 175.328 0.101 0.000 1.099 283 H CA -1.354 54.690 56.048 -0.006 0.000 1.417 283 H CB 1.811 31.523 29.762 -0.083 0.000 1.457 283 H HN 0.507 nan 8.280 nan 0.000 0.568 284 P HA -0.276 nan 4.420 nan 0.000 0.217 284 P C 1.938 179.353 177.300 0.191 0.000 1.162 284 P CA 1.673 64.832 63.100 0.099 0.000 0.901 284 P CB 0.005 31.630 31.700 -0.125 0.000 0.793 285 M N -0.859 118.978 119.600 0.394 0.000 2.108 285 M HA -0.184 4.296 4.480 -0.001 0.000 0.261 285 M C 1.245 177.606 176.300 0.101 0.000 1.066 285 M CA 2.011 57.425 55.300 0.190 0.000 1.107 285 M CB -0.432 32.208 32.600 0.065 0.000 1.356 285 M HN -0.136 nan 8.290 nan 0.000 0.406 286 D N 0.388 120.861 120.400 0.122 0.000 2.149 286 D HA -0.117 4.523 4.640 -0.001 0.000 0.201 286 D C 2.071 178.422 176.300 0.085 0.000 0.972 286 D CA 0.862 54.905 54.000 0.072 0.000 0.835 286 D CB -0.294 40.547 40.800 0.067 0.000 0.966 286 D HN 0.409 nan 8.370 nan 0.000 0.476 287 L N 1.095 122.387 121.223 0.115 0.000 2.012 287 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 287 L C 2.253 179.149 176.870 0.044 0.000 1.073 287 L CA 1.550 56.435 54.840 0.076 0.000 0.748 287 L CB -0.092 42.006 42.059 0.064 0.000 0.891 287 L HN -0.044 nan 8.230 nan 0.000 0.431 288 K N -0.327 120.102 120.400 0.050 0.000 2.009 288 K HA -0.187 4.132 4.320 -0.001 0.000 0.210 288 K C 1.803 178.421 176.600 0.030 0.000 1.049 288 K CA 1.788 58.096 56.287 0.035 0.000 0.929 288 K CB -0.178 32.346 32.500 0.039 0.000 0.714 288 K HN 0.363 nan 8.250 nan 0.000 0.440 289 N N 0.766 119.485 118.700 0.033 0.000 2.120 289 N HA -0.151 4.588 4.740 -0.001 0.000 0.188 289 N C 1.653 177.177 175.510 0.023 0.000 1.024 289 N CA 1.418 54.483 53.050 0.025 0.000 0.852 289 N CB -0.407 38.094 38.487 0.023 0.000 1.003 289 N HN 0.208 nan 8.380 nan 0.000 0.424 290 A N 0.767 123.604 122.820 0.028 0.000 1.855 290 A HA -0.068 4.251 4.320 -0.001 0.000 0.215 290 A C 2.519 180.113 177.584 0.017 0.000 1.191 290 A CA 1.392 53.443 52.037 0.023 0.000 0.613 290 A CB -0.957 18.060 19.000 0.029 0.000 0.829 290 A HN 0.080 nan 8.150 nan 0.000 0.442 291 V N 0.045 119.973 119.914 0.024 0.000 2.282 291 V HA -0.316 3.804 4.120 -0.001 0.000 0.249 291 V C 3.064 179.172 176.094 0.024 0.000 1.057 291 V CA 2.203 64.521 62.300 0.029 0.000 1.032 291 V CB -1.260 30.585 31.823 0.037 0.000 0.645 291 V HN 0.638 nan 8.190 nan 0.000 0.447 292 A N -0.655 122.176 122.820 0.018 0.000 1.902 292 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 292 A C 2.191 179.780 177.584 0.007 0.000 1.181 292 A CA 1.627 53.671 52.037 0.011 0.000 0.623 292 A CB -0.396 18.610 19.000 0.010 0.000 0.818 292 A HN 0.526 nan 8.150 nan 0.000 0.443 293 E N 0.142 120.347 120.200 0.009 0.000 2.107 293 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 293 E C 1.913 178.516 176.600 0.005 0.000 0.982 293 E CA 0.983 57.387 56.400 0.006 0.000 0.809 293 E CB -0.311 29.393 29.700 0.008 0.000 0.756 293 E HN 0.619 nan 8.360 nan 0.000 0.459 294 E N 0.758 120.961 120.200 0.006 0.000 2.152 294 E HA -0.061 4.289 4.350 -0.001 0.000 0.192 294 E C 2.293 178.904 176.600 0.019 0.000 0.983 294 E CA 0.153 56.556 56.400 0.006 0.000 0.818 294 E CB -0.188 29.507 29.700 -0.009 0.000 0.758 294 E HN 0.240 nan 8.360 nan 0.000 0.467 295 L N 0.646 121.880 121.223 0.018 0.000 2.093 295 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 295 L C 2.334 179.199 176.870 -0.008 0.000 1.085 295 L CA 0.837 55.681 54.840 0.008 0.000 0.755 295 L CB -0.183 41.869 42.059 -0.012 0.000 0.904 295 L HN 0.105 nan 8.230 nan 0.000 0.435 296 I N -0.214 120.351 120.570 -0.007 0.000 2.179 296 I HA -0.342 3.828 4.170 -0.001 0.000 0.242 296 I C 2.493 178.605 176.117 -0.008 0.000 1.088 296 I CA 1.344 62.637 61.300 -0.013 0.000 1.357 296 I CB -0.292 37.703 38.000 -0.009 0.000 1.051 296 I HN 0.167 nan 8.210 nan 0.000 0.409 297 K N 0.672 121.074 120.400 0.003 0.000 2.103 297 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 297 K C 2.070 178.680 176.600 0.018 0.000 1.048 297 K CA 1.502 57.794 56.287 0.009 0.000 0.930 297 K CB -0.219 32.288 32.500 0.012 0.000 0.716 297 K HN 0.335 nan 8.250 nan 0.000 0.444 298 I N 0.772 121.361 120.570 0.031 0.000 2.233 298 I HA -0.219 3.951 4.170 -0.001 0.000 0.243 298 I C 1.845 177.971 176.117 0.016 0.000 1.093 298 I CA 1.044 62.383 61.300 0.064 0.000 1.380 298 I CB -0.057 38.023 38.000 0.133 0.000 1.067 298 I HN 0.055 nan 8.210 nan 0.000 0.413 299 L N 0.474 121.675 121.223 -0.037 0.000 2.599 299 L HA -0.027 4.313 4.340 -0.001 0.000 0.230 299 L C 2.194 179.013 176.870 -0.084 0.000 1.141 299 L CA 0.302 55.074 54.840 -0.114 0.000 0.877 299 L CB -0.413 41.566 42.059 -0.133 0.000 1.009 299 L HN 0.301 nan 8.230 nan 0.000 0.447 300 E N 1.386 121.559 120.200 -0.045 0.000 2.028 300 E HA -0.155 4.195 4.350 -0.001 0.000 0.191 300 E C -0.571 176.007 176.600 -0.036 0.000 0.988 300 E CA 1.035 57.414 56.400 -0.034 0.000 0.799 300 E CB -0.380 29.311 29.700 -0.016 0.000 0.755 300 E HN 0.268 nan 8.360 nan 0.000 0.447 301 P HA -0.128 nan 4.420 nan 0.000 0.218 301 P C 1.407 178.681 177.300 -0.044 0.000 1.149 301 P CA 1.154 64.240 63.100 -0.024 0.000 0.817 301 P CB -0.078 31.619 31.700 -0.004 0.000 0.785 302 I N 0.037 120.563 120.570 -0.073 0.000 2.142 302 I HA -0.213 3.956 4.170 -0.001 0.000 0.240 302 I C 2.983 179.038 176.117 -0.103 0.000 1.078 302 I CA 1.444 62.679 61.300 -0.109 0.000 1.343 302 I CB -0.597 37.287 38.000 -0.194 0.000 1.046 302 I HN -0.148 nan 8.210 nan 0.000 0.405 303 R N 1.372 121.816 120.500 -0.094 0.000 2.152 303 R HA -0.182 4.158 4.340 -0.001 0.000 0.232 303 R C 2.170 178.438 176.300 -0.053 0.000 1.117 303 R CA 1.386 57.442 56.100 -0.072 0.000 0.981 303 R CB -0.018 30.247 30.300 -0.058 0.000 0.870 303 R HN 0.366 nan 8.270 nan 0.000 0.451 304 K N -0.121 120.251 120.400 -0.046 0.000 2.097 304 K HA -0.100 4.220 4.320 -0.001 0.000 0.205 304 K C 0.720 177.298 176.600 -0.036 0.000 1.050 304 K CA 0.795 57.062 56.287 -0.033 0.000 0.938 304 K CB -0.036 32.449 32.500 -0.025 0.000 0.718 304 K HN -0.075 nan 8.250 nan 0.000 0.442 305 R N 2.004 122.476 120.500 -0.047 0.000 2.606 305 R HA 0.132 4.472 4.340 -0.001 0.000 0.276 305 R C -0.253 176.014 176.300 -0.056 0.000 1.416 305 R CA 0.217 56.288 56.100 -0.049 0.000 1.064 305 R CB -0.572 29.693 30.300 -0.059 0.000 1.117 305 R HN 0.250 nan 8.270 nan 0.000 0.543 306 L N 0.000 121.199 121.223 -0.040 0.000 2.949 306 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 306 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 306 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 306 L HN 0.000 nan 8.230 nan 0.000 0.502