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 3gg9_1_D DATA FIRST_RESID 11 DATA SEQUENCE SLKIAVLDDY QDAVRKLDCF SLLQDHEVKV FNNTVKGVGQ LAARVADVEA DATA SEQUENCE LVLIRERTRV TRQLLDRLPK LKIISQTGRV SRDAGGHIDL EACTDKGVVV DATA SEQUENCE LEGKGSPVAP AELTWALVMA AQRRIPQYVA SLKHGAWQQS GLKSTTMPPN DATA SEQUENCE FGIGRVLKGQ TLGIFGYGKI GQLVAGYGRA FGMNVLVWGR ENSKERARAD DATA SEQUENCE GFAVAESKDA LFEQSDVLSV HLRLNDETRS IITVADLTRM KPTALFVNTS DATA SEQUENCE RAELVEENGM VTALNRGRPG MAAIDVFETE PILQGHTLLR MENCICTPHI DATA SEQUENCE GYVERESYEM YFGIAFQNIL DILQGNVDSV ANPTALAPAL IR 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.666 174.600 0.110 0.000 1.055 11 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 11 S CB 0.000 63.134 63.200 -0.110 0.000 0.593 12 L N 3.498 124.920 121.223 0.332 0.000 2.334 12 L HA 0.651 5.216 4.340 0.375 0.000 0.272 12 L C 0.255 177.178 176.870 0.088 0.000 1.020 12 L CA -1.122 53.806 54.840 0.148 0.000 0.812 12 L CB 1.086 43.182 42.059 0.062 0.000 1.264 12 L HN 0.422 nan 8.230 nan 0.000 0.439 13 K N 3.233 123.656 120.400 0.038 0.000 2.316 13 K HA 0.464 5.009 4.320 0.375 0.000 0.289 13 K C -0.830 175.772 176.600 0.003 0.000 1.070 13 K CA -0.034 56.265 56.287 0.021 0.000 0.928 13 K CB 0.330 32.845 32.500 0.025 0.000 1.039 13 K HN 0.459 nan 8.250 nan 0.000 0.480 14 I N 2.604 123.162 120.570 -0.020 0.000 2.441 14 I HA 0.392 4.787 4.170 0.375 0.000 0.295 14 I C -0.178 175.945 176.117 0.009 0.000 0.994 14 I CA -1.003 60.276 61.300 -0.035 0.000 1.144 14 I CB 2.022 39.944 38.000 -0.129 0.000 1.314 14 I HN 0.511 nan 8.210 nan 0.000 0.445 15 A N 5.841 128.698 122.820 0.062 0.000 2.371 15 A HA 0.781 5.326 4.320 0.375 0.000 0.311 15 A C -0.955 176.722 177.584 0.155 0.000 1.068 15 A CA -0.520 51.591 52.037 0.123 0.000 0.744 15 A CB 1.585 20.732 19.000 0.245 0.000 1.239 15 A HN 0.416 nan 8.150 nan 0.000 0.435 16 V N 3.712 123.722 119.914 0.160 0.000 2.370 16 V HA 0.370 4.715 4.120 0.375 0.000 0.283 16 V C -0.054 176.167 176.094 0.212 0.000 1.023 16 V CA -0.296 62.120 62.300 0.193 0.000 0.857 16 V CB 1.030 32.967 31.823 0.189 0.000 0.985 16 V HN 0.771 nan 8.190 nan 0.000 0.443 17 L N 3.889 125.225 121.223 0.189 0.000 2.343 17 L HA 0.550 5.115 4.340 0.375 0.000 0.275 17 L C 0.421 177.310 176.870 0.031 0.000 1.056 17 L CA -0.556 54.372 54.840 0.145 0.000 0.804 17 L CB 0.974 43.087 42.059 0.089 0.000 1.203 17 L HN 0.706 nan 8.230 nan 0.000 0.440 18 D N 0.626 120.983 120.400 -0.071 0.000 2.800 18 D HA -0.182 4.683 4.640 0.375 0.000 0.232 18 D C -0.186 175.793 176.300 -0.535 0.000 1.137 18 D CA 0.778 54.558 54.000 -0.367 0.000 0.718 18 D CB -1.017 39.637 40.800 -0.244 0.000 1.084 18 D HN 0.626 nan 8.370 nan 0.000 0.432 19 D N -0.261 119.968 120.400 -0.285 0.000 2.522 19 D HA 0.144 5.009 4.640 0.375 0.000 0.218 19 D C 1.071 177.295 176.300 -0.127 0.000 1.149 19 D CA -0.454 53.452 54.000 -0.158 0.000 0.981 19 D CB -0.200 40.551 40.800 -0.083 0.000 1.041 19 D HN 0.118 nan 8.370 nan 0.000 0.518 20 Y N 1.181 121.536 120.300 0.092 0.000 2.207 20 Y HA -0.152 4.623 4.550 0.375 0.000 0.287 20 Y C 1.986 177.912 175.900 0.043 0.000 1.156 20 Y CA 1.072 59.212 58.100 0.066 0.000 1.182 20 Y CB -0.226 38.270 38.460 0.061 0.000 0.979 20 Y HN 0.418 nan 8.280 nan 0.000 0.521 21 Q N -0.491 119.417 119.800 0.180 0.000 2.280 21 Q HA 0.041 4.606 4.340 0.375 0.000 0.201 21 Q C -0.280 175.742 176.000 0.036 0.000 0.890 21 Q CA 0.297 56.156 55.803 0.094 0.000 0.947 21 Q CB 0.296 29.077 28.738 0.071 0.000 1.081 21 Q HN 0.279 nan 8.270 nan 0.000 0.502 22 D N -0.897 119.513 120.400 0.016 0.000 2.699 22 D HA -0.231 4.634 4.640 0.375 0.000 0.239 22 D C 0.452 176.706 176.300 -0.076 0.000 1.136 22 D CA 0.689 54.659 54.000 -0.049 0.000 0.668 22 D CB -0.752 40.016 40.800 -0.053 0.000 1.060 22 D HN 0.423 nan 8.370 nan 0.000 0.429 23 A N -0.980 121.821 122.820 -0.032 0.000 1.984 23 A HA 0.114 4.659 4.320 0.375 0.000 0.214 23 A C 2.354 179.874 177.584 -0.106 0.000 1.173 23 A CA 0.996 53.023 52.037 -0.016 0.000 0.673 23 A CB -0.033 19.026 19.000 0.098 0.000 0.830 23 A HN 0.305 nan 8.150 nan 0.000 0.453 24 V N 1.688 121.461 119.914 -0.235 0.000 2.332 24 V HA -0.321 4.024 4.120 0.375 0.000 0.248 24 V C 2.668 178.440 176.094 -0.538 0.000 1.055 24 V CA 2.386 64.416 62.300 -0.449 0.000 1.038 24 V CB -1.007 30.445 31.823 -0.617 0.000 0.651 24 V HN 0.831 nan 8.190 nan 0.000 0.450 25 R N 0.758 120.800 120.500 -0.764 0.000 2.235 25 R HA -0.063 4.502 4.340 0.375 0.000 0.213 25 R C 1.775 177.675 176.300 -0.667 0.000 1.059 25 R CA 1.136 56.391 56.100 -1.409 0.000 0.997 25 R CB -0.317 29.369 30.300 -1.024 0.000 0.884 25 R HN 0.381 nan 8.270 nan 0.000 0.462 26 K N 0.823 121.032 120.400 -0.320 0.000 2.374 26 K HA 0.230 4.775 4.320 0.375 0.000 0.196 26 K C -0.046 176.536 176.600 -0.030 0.000 1.023 26 K CA -0.133 56.079 56.287 -0.126 0.000 1.103 26 K CB 0.335 32.781 32.500 -0.089 0.000 0.848 26 K HN 0.097 nan 8.250 nan 0.000 0.528 27 L N 1.057 122.274 121.223 -0.009 0.000 2.417 27 L HA 0.028 4.593 4.340 0.375 0.000 0.268 27 L C 1.389 178.358 176.870 0.164 0.000 1.158 27 L CA -0.183 54.716 54.840 0.097 0.000 0.819 27 L CB 0.588 42.724 42.059 0.129 0.000 1.112 27 L HN 0.055 nan 8.230 nan 0.000 0.458 28 D N 0.968 121.455 120.400 0.145 0.000 2.123 28 D HA -0.209 4.656 4.640 0.375 0.000 0.196 28 D C 1.928 178.343 176.300 0.192 0.000 0.992 28 D CA 1.790 55.877 54.000 0.145 0.000 0.833 28 D CB 0.130 40.997 40.800 0.110 0.000 0.954 28 D HN 0.754 nan 8.370 nan 0.000 0.455 29 C N -0.714 118.721 119.300 0.226 0.000 2.511 29 C HA 0.172 4.856 4.460 0.375 0.000 0.277 29 C C 2.341 177.601 174.990 0.451 0.000 1.451 29 C CA -0.729 58.455 59.018 0.277 0.000 1.735 29 C CB -2.194 25.683 27.740 0.229 0.000 1.704 29 C HN 0.259 nan 8.230 nan 0.000 0.571 30 F N 3.651 123.760 119.950 0.265 0.000 2.234 30 F HA -0.037 4.715 4.527 0.375 0.000 0.299 30 F C 2.540 178.386 175.800 0.076 0.000 1.087 30 F CA 1.675 59.811 58.000 0.225 0.000 1.340 30 F CB -0.326 38.741 39.000 0.113 0.000 1.031 30 F HN 0.386 nan 8.300 nan 0.000 0.500 31 S N -0.236 115.529 115.700 0.108 0.000 2.547 31 S HA -0.115 4.580 4.470 0.375 0.000 0.235 31 S C 1.961 176.536 174.600 -0.042 0.000 0.980 31 S CA 0.703 58.899 58.200 -0.006 0.000 0.941 31 S CB -1.038 62.199 63.200 0.062 0.000 0.763 31 S HN 0.489 nan 8.310 nan 0.000 0.532 32 L N 0.186 121.410 121.223 0.002 0.000 2.275 32 L HA 0.133 4.698 4.340 0.375 0.000 0.215 32 L C 1.533 178.358 176.870 -0.075 0.000 1.119 32 L CA 0.909 55.760 54.840 0.018 0.000 0.790 32 L CB -0.344 41.800 42.059 0.142 0.000 0.919 32 L HN 0.387 nan 8.230 nan 0.000 0.443 33 L N -0.084 120.979 121.223 -0.267 0.000 2.791 33 L HA 0.042 4.607 4.340 0.375 0.000 0.239 33 L C 2.088 178.842 176.870 -0.194 0.000 1.203 33 L CA -0.139 54.529 54.840 -0.286 0.000 1.002 33 L CB -0.178 41.466 42.059 -0.691 0.000 1.295 33 L HN 0.355 nan 8.230 nan 0.000 0.504 34 Q N -0.726 118.979 119.800 -0.158 0.000 2.226 34 Q HA -0.196 4.369 4.340 0.375 0.000 0.204 34 Q C 0.399 176.319 176.000 -0.134 0.000 0.975 34 Q CA 1.474 57.194 55.803 -0.139 0.000 0.866 34 Q CB -0.160 28.524 28.738 -0.089 0.000 0.915 34 Q HN 0.360 nan 8.270 nan 0.000 0.440 35 D N 0.423 120.719 120.400 -0.172 0.000 2.324 35 D HA 0.066 4.930 4.640 0.375 0.000 0.235 35 D C -0.043 175.920 176.300 -0.562 0.000 1.095 35 D CA 0.379 54.173 54.000 -0.344 0.000 0.871 35 D CB 0.102 40.658 40.800 -0.408 0.000 0.906 35 D HN 0.395 nan 8.370 nan 0.000 0.522 36 H N -0.278 118.710 119.070 -0.136 0.000 2.907 36 H HA 0.339 5.120 4.556 0.375 0.000 0.361 36 H C -0.220 175.029 175.328 -0.132 0.000 1.194 36 H CA -0.629 55.341 56.048 -0.130 0.000 1.152 36 H CB 1.430 31.099 29.762 -0.157 0.000 1.867 36 H HN -0.123 nan 8.280 nan 0.000 0.561 37 E N 1.634 121.856 120.200 0.036 0.000 2.081 37 E HA 0.328 4.903 4.350 0.375 0.000 0.281 37 E C -0.853 175.729 176.600 -0.030 0.000 0.986 37 E CA -0.509 55.885 56.400 -0.011 0.000 0.796 37 E CB 1.468 31.165 29.700 -0.005 0.000 1.085 37 E HN 0.141 nan 8.360 nan 0.000 0.398 38 V N 3.665 123.550 119.914 -0.048 0.000 2.417 38 V HA 0.320 4.665 4.120 0.375 0.000 0.291 38 V C -0.162 175.922 176.094 -0.018 0.000 1.024 38 V CA -0.883 61.392 62.300 -0.042 0.000 0.861 38 V CB 1.536 33.311 31.823 -0.081 0.000 0.985 38 V HN 0.453 nan 8.190 nan 0.000 0.436 39 K N 3.629 123.989 120.400 -0.067 0.000 2.274 39 K HA 0.696 5.241 4.320 0.375 0.000 0.262 39 K C -1.252 175.195 176.600 -0.254 0.000 0.961 39 K CA -0.395 55.769 56.287 -0.205 0.000 0.833 39 K CB 1.807 34.124 32.500 -0.305 0.000 1.102 39 K HN 0.474 nan 8.250 nan 0.000 0.436 40 V N 5.618 125.355 119.914 -0.294 0.000 2.417 40 V HA 0.485 4.830 4.120 0.375 0.000 0.291 40 V C -0.562 175.315 176.094 -0.362 0.000 1.024 40 V CA -0.760 61.407 62.300 -0.222 0.000 0.861 40 V CB 0.707 32.444 31.823 -0.144 0.000 0.985 40 V HN 0.595 nan 8.190 nan 0.000 0.436 41 F N 2.641 122.574 119.950 -0.028 0.000 2.379 41 F HA 0.393 5.145 4.527 0.374 0.000 0.332 41 F C 1.225 176.978 175.800 -0.078 0.000 1.096 41 F CA -0.206 57.770 58.000 -0.040 0.000 1.105 41 F CB 0.998 39.980 39.000 -0.030 0.000 1.189 41 F HN 0.481 nan 8.300 nan 0.000 0.515 42 N N 0.640 119.416 118.700 0.126 0.000 2.184 42 N HA 0.067 5.032 4.740 0.375 0.000 0.206 42 N C -0.941 174.598 175.510 0.049 0.000 1.151 42 N CA -0.263 52.808 53.050 0.036 0.000 0.878 42 N CB 0.178 38.695 38.487 0.050 0.000 1.014 42 N HN 0.538 nan 8.380 nan 0.000 0.512 43 N N -0.928 117.812 118.700 0.067 0.000 2.774 43 N HA 0.271 5.236 4.740 0.375 0.000 0.264 43 N C -1.391 174.153 175.510 0.058 0.000 1.415 43 N CA -0.494 52.629 53.050 0.122 0.000 0.815 43 N CB 0.963 39.545 38.487 0.159 0.000 1.514 43 N HN -0.337 nan 8.380 nan 0.000 0.523 44 T N 0.307 114.952 114.554 0.151 0.000 2.771 44 T HA 0.550 5.125 4.350 0.375 0.000 0.281 44 T C -0.388 174.344 174.700 0.054 0.000 0.982 44 T CA -0.595 61.564 62.100 0.098 0.000 0.978 44 T CB 0.468 69.459 68.868 0.205 0.000 0.930 44 T HN 0.524 nan 8.240 nan 0.000 0.447 45 V N 2.270 122.181 119.914 -0.005 0.000 2.459 45 V HA 0.591 4.936 4.120 0.375 0.000 0.295 45 V C 0.543 176.634 176.094 -0.005 0.000 1.029 45 V CA -0.741 61.550 62.300 -0.014 0.000 0.874 45 V CB 1.763 33.551 31.823 -0.058 0.000 0.985 45 V HN 0.780 nan 8.190 nan 0.000 0.438 46 K N 3.075 123.482 120.400 0.011 0.000 2.348 46 K HA 0.254 4.799 4.320 0.375 0.000 0.194 46 K C 1.183 177.788 176.600 0.008 0.000 1.052 46 K CA 0.579 56.877 56.287 0.019 0.000 1.004 46 K CB 0.666 33.186 32.500 0.034 0.000 0.873 46 K HN 0.917 nan 8.250 nan 0.000 0.523 47 G N 1.602 110.402 108.800 0.001 0.000 2.299 47 G HA2 0.098 4.282 3.960 0.375 0.000 0.256 47 G HA3 0.098 4.282 3.960 0.375 0.000 0.256 47 G C 1.090 175.984 174.900 -0.010 0.000 1.259 47 G CA -0.343 44.756 45.100 -0.002 0.000 0.943 47 G HN -0.088 nan 8.290 nan 0.000 0.479 48 V N 3.750 123.661 119.914 -0.005 0.000 2.380 48 V HA -0.201 4.144 4.120 0.375 0.000 0.251 48 V C 2.906 178.992 176.094 -0.013 0.000 1.063 48 V CA 2.456 64.751 62.300 -0.007 0.000 1.055 48 V CB -0.978 30.844 31.823 -0.002 0.000 0.657 48 V HN 0.766 nan 8.190 nan 0.000 0.455 49 G N -1.011 107.782 108.800 -0.011 0.000 2.394 49 G HA2 -0.199 3.985 3.960 0.375 0.000 0.215 49 G HA3 -0.199 3.985 3.960 0.375 0.000 0.215 49 G C 1.491 176.378 174.900 -0.021 0.000 1.165 49 G CA 0.605 45.697 45.100 -0.013 0.000 0.784 49 G HN 0.511 nan 8.290 nan 0.000 0.535 50 Q N -0.470 119.314 119.800 -0.026 0.000 2.172 50 Q HA 0.099 4.664 4.340 0.375 0.000 0.200 50 Q C 2.332 178.290 176.000 -0.069 0.000 0.964 50 Q CA 0.544 56.323 55.803 -0.040 0.000 0.855 50 Q CB -0.312 28.405 28.738 -0.035 0.000 0.918 50 Q HN 0.407 nan 8.270 nan 0.000 0.444 51 L N 0.152 121.336 121.223 -0.065 0.000 2.109 51 L HA 0.010 4.575 4.340 0.375 0.000 0.207 51 L C 1.945 178.769 176.870 -0.077 0.000 1.086 51 L CA 1.890 56.677 54.840 -0.087 0.000 0.760 51 L CB -0.944 41.081 42.059 -0.057 0.000 0.910 51 L HN 0.167 nan 8.230 nan 0.000 0.437 52 A N -0.526 122.267 122.820 -0.046 0.000 1.933 52 A HA -0.084 4.461 4.320 0.375 0.000 0.218 52 A C 2.427 179.994 177.584 -0.029 0.000 1.175 52 A CA 1.688 53.706 52.037 -0.030 0.000 0.628 52 A CB -1.053 17.937 19.000 -0.017 0.000 0.814 52 A HN 0.534 nan 8.150 nan 0.000 0.444 53 A N -0.573 122.226 122.820 -0.035 0.000 1.930 53 A HA -0.107 4.438 4.320 0.375 0.000 0.217 53 A C 2.239 179.806 177.584 -0.029 0.000 1.175 53 A CA 1.322 53.345 52.037 -0.023 0.000 0.627 53 A CB -0.428 18.560 19.000 -0.020 0.000 0.815 53 A HN 0.509 nan 8.150 nan 0.000 0.443 54 R N -1.381 119.066 120.500 -0.089 0.000 2.081 54 R HA -0.040 4.525 4.340 0.375 0.000 0.235 54 R C 1.080 177.357 176.300 -0.037 0.000 1.131 54 R CA 1.540 57.547 56.100 -0.155 0.000 0.960 54 R CB -0.209 29.813 30.300 -0.464 0.000 0.856 54 R HN 0.325 nan 8.270 nan 0.000 0.436 55 V N 0.357 120.251 119.914 -0.034 0.000 3.006 55 V HA 0.226 4.571 4.120 0.375 0.000 0.357 55 V C 1.135 177.250 176.094 0.035 0.000 1.377 55 V CA 0.151 62.471 62.300 0.034 0.000 1.198 55 V CB 0.642 32.472 31.823 0.011 0.000 1.216 55 V HN 0.292 nan 8.190 nan 0.000 0.520 56 A N 0.780 123.618 122.820 0.029 0.000 1.933 56 A HA -0.170 4.375 4.320 0.375 0.000 0.218 56 A C 1.831 179.432 177.584 0.029 0.000 1.175 56 A CA 1.975 54.026 52.037 0.023 0.000 0.628 56 A CB -0.183 18.829 19.000 0.019 0.000 0.814 56 A HN 0.754 nan 8.150 nan 0.000 0.444 57 D N -0.458 119.967 120.400 0.041 0.000 2.360 57 D HA 0.068 4.933 4.640 0.375 0.000 0.210 57 D C 0.745 177.067 176.300 0.037 0.000 1.047 57 D CA 0.546 54.568 54.000 0.036 0.000 0.854 57 D CB -0.672 40.151 40.800 0.039 0.000 0.936 57 D HN 0.378 nan 8.370 nan 0.000 0.514 58 V N -0.366 119.576 119.914 0.046 0.000 2.686 58 V HA 0.276 4.621 4.120 0.375 0.000 0.295 58 V C 0.602 176.713 176.094 0.029 0.000 1.057 58 V CA -0.301 62.025 62.300 0.043 0.000 1.012 58 V CB 1.750 33.611 31.823 0.064 0.000 1.006 58 V HN -0.099 nan 8.190 nan 0.000 0.477 59 E N 3.833 124.045 120.200 0.020 0.000 2.389 59 E HA 0.480 5.055 4.350 0.375 0.000 0.199 59 E C 0.551 177.154 176.600 0.004 0.000 0.978 59 E CA 0.611 57.018 56.400 0.011 0.000 0.912 59 E CB 0.875 30.581 29.700 0.011 0.000 0.907 59 E HN 0.946 nan 8.360 nan 0.000 0.494 60 A N 1.431 124.252 122.820 0.001 0.000 2.343 60 A HA 0.552 5.097 4.320 0.375 0.000 0.308 60 A C -1.466 176.131 177.584 0.021 0.000 1.092 60 A CA -0.589 51.445 52.037 -0.005 0.000 0.751 60 A CB 0.982 19.953 19.000 -0.048 0.000 1.203 60 A HN 0.085 nan 8.150 nan 0.000 0.452 61 L N 3.403 124.648 121.223 0.037 0.000 2.305 61 L HA 0.626 5.191 4.340 0.375 0.000 0.284 61 L C -0.805 176.118 176.870 0.088 0.000 1.013 61 L CA -0.380 54.499 54.840 0.065 0.000 0.819 61 L CB 1.757 43.847 42.059 0.052 0.000 1.227 61 L HN 0.419 nan 8.230 nan 0.000 0.417 62 V N 6.468 126.463 119.914 0.136 0.000 2.347 62 V HA 0.441 4.786 4.120 0.375 0.000 0.280 62 V C 0.143 176.344 176.094 0.179 0.000 1.021 62 V CA -0.571 61.844 62.300 0.191 0.000 0.847 62 V CB 1.339 33.371 31.823 0.348 0.000 0.990 62 V HN 0.559 nan 8.190 nan 0.000 0.444 63 L N 5.496 126.794 121.223 0.125 0.000 2.334 63 L HA 0.602 5.167 4.340 0.375 0.000 0.275 63 L C -0.295 176.605 176.870 0.050 0.000 1.036 63 L CA -0.643 54.260 54.840 0.106 0.000 0.807 63 L CB 1.912 44.045 42.059 0.124 0.000 1.231 63 L HN 0.458 nan 8.230 nan 0.000 0.438 64 I N 3.213 123.807 120.570 0.040 0.000 2.307 64 I HA 0.280 4.675 4.170 0.375 0.000 0.287 64 I C 0.568 176.627 176.117 -0.097 0.000 1.054 64 I CA -0.398 60.881 61.300 -0.035 0.000 1.218 64 I CB 0.460 38.493 38.000 0.054 0.000 1.398 64 I HN 0.760 nan 8.210 nan 0.000 0.475 65 R N 3.925 124.333 120.500 -0.153 0.000 3.682 65 R HA -0.242 4.323 4.340 0.375 0.000 0.519 65 R C 0.339 176.429 176.300 -0.349 0.000 0.241 65 R CA 1.838 57.807 56.100 -0.219 0.000 1.619 65 R CB -0.618 29.513 30.300 -0.282 0.000 0.923 65 R HN 0.630 nan 8.270 nan 0.000 0.598 66 E N 1.821 121.776 120.200 -0.408 0.000 2.437 66 E HA 0.097 4.672 4.350 0.375 0.000 0.195 66 E C 1.309 177.788 176.600 -0.202 0.000 1.029 66 E CA -0.029 56.017 56.400 -0.590 0.000 0.948 66 E CB 0.282 29.734 29.700 -0.413 0.000 1.082 66 E HN 0.312 nan 8.360 nan 0.000 0.456 67 R N 0.633 121.079 120.500 -0.091 0.000 2.120 67 R HA -0.009 4.556 4.340 0.375 0.000 0.234 67 R C 0.615 176.956 176.300 0.069 0.000 1.123 67 R CA 0.968 57.087 56.100 0.032 0.000 0.975 67 R CB 0.062 30.396 30.300 0.057 0.000 0.866 67 R HN -0.080 nan 8.270 nan 0.000 0.446 68 T N 0.284 114.889 114.554 0.084 0.000 2.824 68 T HA 0.326 4.901 4.350 0.375 0.000 0.282 68 T C -0.730 174.089 174.700 0.198 0.000 0.993 68 T CA -0.637 61.531 62.100 0.113 0.000 0.967 68 T CB 2.315 71.231 68.868 0.079 0.000 0.960 68 T HN 0.017 nan 8.240 nan 0.000 0.441 69 R N 1.980 122.567 120.500 0.145 0.000 2.357 69 R HA 0.549 5.114 4.340 0.375 0.000 0.296 69 R C -0.949 175.386 176.300 0.059 0.000 1.052 69 R CA -0.324 55.856 56.100 0.134 0.000 0.988 69 R CB 0.607 30.964 30.300 0.095 0.000 1.025 69 R HN 0.371 nan 8.270 nan 0.000 0.469 70 V N 4.788 124.704 119.914 0.002 0.000 2.294 70 V HA 0.226 4.571 4.120 0.375 0.000 0.272 70 V C 0.081 176.157 176.094 -0.029 0.000 1.027 70 V CA -0.555 61.729 62.300 -0.026 0.000 0.823 70 V CB 1.108 32.895 31.823 -0.061 0.000 1.030 70 V HN 0.979 nan 8.190 nan 0.000 0.457 71 T N 1.576 116.124 114.554 -0.011 0.000 2.944 71 T HA 0.402 4.977 4.350 0.375 0.000 0.284 71 T C 1.101 175.794 174.700 -0.011 0.000 1.010 71 T CA -0.642 61.452 62.100 -0.009 0.000 1.025 71 T CB 1.833 70.702 68.868 0.002 0.000 1.079 71 T HN 0.485 nan 8.240 nan 0.000 0.516 72 R N 0.700 121.194 120.500 -0.010 0.000 2.096 72 R HA -0.209 4.356 4.340 0.375 0.000 0.240 72 R C 2.439 178.735 176.300 -0.006 0.000 1.139 72 R CA 2.265 58.360 56.100 -0.009 0.000 0.952 72 R CB -0.437 29.859 30.300 -0.007 0.000 0.854 72 R HN 0.921 nan 8.270 nan 0.000 0.436 73 Q N 0.051 119.849 119.800 -0.003 0.000 2.436 73 Q HA -0.122 4.443 4.340 0.375 0.000 0.209 73 Q C 1.830 177.828 176.000 -0.003 0.000 0.965 73 Q CA 0.889 56.690 55.803 -0.002 0.000 0.910 73 Q CB -0.074 28.664 28.738 -0.000 0.000 0.980 73 Q HN 0.369 nan 8.270 nan 0.000 0.491 74 L N 0.418 121.638 121.223 -0.005 0.000 2.102 74 L HA 0.050 4.615 4.340 0.375 0.000 0.202 74 L C 1.977 178.843 176.870 -0.007 0.000 1.076 74 L CA 1.335 56.171 54.840 -0.006 0.000 0.761 74 L CB -0.263 41.792 42.059 -0.006 0.000 0.921 74 L HN 0.264 nan 8.230 nan 0.000 0.444 75 L N -0.368 120.851 121.223 -0.008 0.000 2.141 75 L HA -0.179 4.386 4.340 0.375 0.000 0.209 75 L C 2.070 178.937 176.870 -0.005 0.000 1.094 75 L CA 0.952 55.788 54.840 -0.007 0.000 0.763 75 L CB -0.852 41.201 42.059 -0.010 0.000 0.908 75 L HN 0.258 nan 8.230 nan 0.000 0.437 76 D N 0.386 120.783 120.400 -0.005 0.000 2.182 76 D HA -0.162 4.703 4.640 0.375 0.000 0.201 76 D C 1.990 178.289 176.300 -0.002 0.000 0.986 76 D CA 1.197 55.195 54.000 -0.003 0.000 0.847 76 D CB -0.081 40.717 40.800 -0.003 0.000 0.942 76 D HN 0.273 nan 8.370 nan 0.000 0.467 77 R N -0.450 120.049 120.500 -0.003 0.000 2.334 77 R HA 0.265 4.829 4.340 0.375 0.000 0.220 77 R C 0.044 176.344 176.300 -0.001 0.000 0.917 77 R CA 0.010 56.109 56.100 -0.002 0.000 1.073 77 R CB 0.471 30.768 30.300 -0.004 0.000 1.056 77 R HN 0.087 nan 8.270 nan 0.000 0.506 78 L N 1.650 122.872 121.223 -0.001 0.000 2.470 78 L HA 0.301 4.866 4.340 0.375 0.000 0.253 78 L C -1.702 175.170 176.870 0.003 0.000 1.163 78 L CA -1.412 53.429 54.840 0.002 0.000 0.932 78 L CB 1.823 43.883 42.059 0.001 0.000 1.213 78 L HN -0.113 nan 8.230 nan 0.000 0.485 79 P HA -0.100 nan 4.420 nan 0.000 0.219 79 P C 0.934 178.237 177.300 0.005 0.000 1.150 79 P CA 1.070 64.172 63.100 0.003 0.000 0.814 79 P CB 0.425 32.127 31.700 0.004 0.000 0.787 80 K N -0.935 119.470 120.400 0.007 0.000 2.418 80 K HA 0.064 4.609 4.320 0.375 0.000 0.195 80 K C 0.764 177.370 176.600 0.009 0.000 1.035 80 K CA -0.309 55.984 56.287 0.009 0.000 1.003 80 K CB -0.226 32.282 32.500 0.013 0.000 0.793 80 K HN 0.081 nan 8.250 nan 0.000 0.494 81 L N 1.766 122.993 121.223 0.008 0.000 2.410 81 L HA -0.017 4.548 4.340 0.375 0.000 0.273 81 L C 0.592 177.464 176.870 0.003 0.000 1.144 81 L CA 0.852 55.697 54.840 0.008 0.000 0.863 81 L CB 0.541 42.604 42.059 0.007 0.000 1.140 81 L HN -0.055 nan 8.230 nan 0.000 0.463 82 K N 4.885 125.287 120.400 0.003 0.000 2.424 82 K HA 0.368 4.913 4.320 0.375 0.000 0.198 82 K C -0.314 176.284 176.600 -0.003 0.000 1.190 82 K CA 0.187 56.474 56.287 -0.000 0.000 0.935 82 K CB 0.719 33.219 32.500 0.001 0.000 1.087 82 K HN 0.448 nan 8.250 nan 0.000 0.524 83 I N 1.790 122.358 120.570 -0.002 0.000 2.498 83 I HA 0.345 4.740 4.170 0.375 0.000 0.290 83 I C -0.933 175.186 176.117 0.003 0.000 1.032 83 I CA -0.777 60.521 61.300 -0.003 0.000 1.073 83 I CB 2.358 40.353 38.000 -0.009 0.000 1.251 83 I HN -0.096 nan 8.210 nan 0.000 0.426 84 I N 4.422 124.992 120.570 0.001 0.000 2.382 84 I HA 0.246 4.641 4.170 0.375 0.000 0.286 84 I C -0.131 175.992 176.117 0.010 0.000 1.002 84 I CA -0.223 61.081 61.300 0.007 0.000 1.135 84 I CB 1.819 39.813 38.000 -0.009 0.000 1.288 84 I HN 0.446 nan 8.210 nan 0.000 0.448 85 S N 5.266 120.985 115.700 0.032 0.000 2.448 85 S HA 0.302 4.997 4.470 0.375 0.000 0.320 85 S C -0.444 174.172 174.600 0.026 0.000 1.071 85 S CA -0.492 57.729 58.200 0.034 0.000 1.113 85 S CB 0.577 63.821 63.200 0.072 0.000 0.972 85 S HN 0.505 nan 8.310 nan 0.000 0.465 86 Q N 3.471 123.268 119.800 -0.006 0.000 2.274 86 Q HA 0.346 4.911 4.340 0.375 0.000 0.256 86 Q C -0.048 175.894 176.000 -0.096 0.000 0.927 86 Q CA -0.277 55.514 55.803 -0.020 0.000 0.939 86 Q CB 0.882 29.621 28.738 0.002 0.000 1.201 86 Q HN 0.688 nan 8.270 nan 0.000 0.426 87 T N 1.455 115.913 114.554 -0.161 0.000 2.851 87 T HA 0.634 5.209 4.350 0.375 0.000 0.298 87 T C 0.698 175.292 174.700 -0.177 0.000 0.977 87 T CA 0.060 62.000 62.100 -0.267 0.000 1.126 87 T CB 0.721 69.302 68.868 -0.480 0.000 0.916 87 T HN 1.063 nan 8.240 nan 0.000 0.529 88 G N 2.961 111.577 108.800 -0.307 0.000 2.632 88 G HA2 -0.173 4.012 3.960 0.375 0.000 0.224 88 G HA3 -0.173 4.012 3.960 0.375 0.000 0.224 88 G C -0.232 174.560 174.900 -0.181 0.000 1.341 88 G CA -0.310 44.608 45.100 -0.304 0.000 0.880 88 G HN 1.254 nan 8.290 nan 0.000 0.566 89 R N -1.346 119.081 120.500 -0.122 0.000 2.577 89 R HA 0.683 5.247 4.340 0.375 0.000 0.269 89 R C -0.536 175.752 176.300 -0.020 0.000 1.084 89 R CA -0.678 55.380 56.100 -0.071 0.000 1.163 89 R CB 1.216 31.485 30.300 -0.053 0.000 1.100 89 R HN 0.651 nan 8.270 nan 0.000 0.547 90 V N 2.303 122.212 119.914 -0.009 0.000 2.384 90 V HA 0.233 4.577 4.120 0.375 0.000 0.287 90 V C -0.207 175.895 176.094 0.013 0.000 1.020 90 V CA -0.702 61.608 62.300 0.016 0.000 0.850 90 V CB 1.458 33.274 31.823 -0.012 0.000 0.987 90 V HN 0.974 nan 8.190 nan 0.000 0.436 91 S N 5.884 121.606 115.700 0.037 0.000 2.499 91 S HA 0.439 5.134 4.470 0.375 0.000 0.279 91 S C 0.509 175.116 174.600 0.013 0.000 1.219 91 S CA -0.821 57.395 58.200 0.026 0.000 1.062 91 S CB 1.202 64.427 63.200 0.042 0.000 0.978 91 S HN 0.602 nan 8.310 nan 0.000 0.489 92 R N 1.469 121.972 120.500 0.005 0.000 2.391 92 R HA 0.142 4.707 4.340 0.375 0.000 0.249 92 R C -0.335 175.967 176.300 0.003 0.000 0.957 92 R CA -0.128 55.971 56.100 -0.001 0.000 1.093 92 R CB -1.142 29.156 30.300 -0.004 0.000 1.156 92 R HN 0.840 nan 8.270 nan 0.000 0.526 93 D N -0.347 120.059 120.400 0.010 0.000 2.360 93 D HA 0.100 4.965 4.640 0.375 0.000 0.242 93 D C 1.053 177.360 176.300 0.012 0.000 1.184 93 D CA -0.211 53.797 54.000 0.012 0.000 0.930 93 D CB 0.665 41.475 40.800 0.018 0.000 1.161 93 D HN -0.099 nan 8.370 nan 0.000 0.447 94 A N 0.923 123.751 122.820 0.012 0.000 2.019 94 A HA 0.078 4.623 4.320 0.375 0.000 0.219 94 A C 1.817 179.411 177.584 0.016 0.000 1.164 94 A CA 1.743 53.787 52.037 0.011 0.000 0.644 94 A CB -1.195 17.811 19.000 0.011 0.000 0.805 94 A HN 0.652 nan 8.150 nan 0.000 0.449 95 G N -0.637 108.176 108.800 0.022 0.000 2.630 95 G HA2 0.381 4.566 3.960 0.375 0.000 0.195 95 G HA3 0.381 4.566 3.960 0.375 0.000 0.195 95 G C 1.025 175.947 174.900 0.036 0.000 1.493 95 G CA 0.578 45.697 45.100 0.031 0.000 0.890 95 G HN 1.790 nan 8.290 nan 0.000 0.475 96 G N -0.919 107.915 108.800 0.057 0.000 3.379 96 G HA2 -0.097 4.087 3.960 0.375 0.000 0.653 96 G HA3 -0.097 4.087 3.960 0.375 0.000 0.653 96 G C 0.325 175.269 174.900 0.075 0.000 0.872 96 G CA 0.936 46.078 45.100 0.070 0.000 0.754 96 G HN 1.610 nan 8.290 nan 0.000 0.467 97 H N 0.824 119.898 119.070 0.007 0.000 2.559 97 H HA 0.374 5.155 4.556 0.376 0.000 0.273 97 H C 1.049 176.381 175.328 0.006 0.000 1.000 97 H CA 0.733 56.788 56.048 0.011 0.000 1.195 97 H CB 0.228 29.999 29.762 0.015 0.000 1.368 97 H HN 0.578 nan 8.280 nan 0.000 0.592 98 I N 1.361 121.666 120.570 -0.442 0.000 2.389 98 I HA 0.081 4.476 4.170 0.375 0.000 0.288 98 I C -0.518 175.512 176.117 -0.144 0.000 0.999 98 I CA -1.087 60.023 61.300 -0.317 0.000 1.129 98 I CB 1.669 39.444 38.000 -0.376 0.000 1.288 98 I HN 0.071 nan 8.210 nan 0.000 0.444 99 D N 6.158 126.504 120.400 -0.090 0.000 2.398 99 D HA 0.083 4.948 4.640 0.375 0.000 0.250 99 D C 0.793 177.061 176.300 -0.054 0.000 1.287 99 D CA 0.072 54.040 54.000 -0.053 0.000 0.992 99 D CB 0.876 41.655 40.800 -0.034 0.000 1.071 99 D HN 0.365 nan 8.370 nan 0.000 0.514 100 L N 3.393 124.585 121.223 -0.053 0.000 2.141 100 L HA -0.101 4.464 4.340 0.375 0.000 0.209 100 L C 2.152 179.004 176.870 -0.031 0.000 1.094 100 L CA 1.235 56.048 54.840 -0.045 0.000 0.763 100 L CB -0.242 41.792 42.059 -0.041 0.000 0.908 100 L HN 0.300 nan 8.230 nan 0.000 0.437 101 E N -0.560 119.625 120.200 -0.025 0.000 2.077 101 E HA -0.150 4.425 4.350 0.375 0.000 0.193 101 E C 2.325 178.915 176.600 -0.017 0.000 0.989 101 E CA 1.305 57.694 56.400 -0.018 0.000 0.800 101 E CB -0.356 29.336 29.700 -0.014 0.000 0.746 101 E HN 0.419 nan 8.360 nan 0.000 0.452 102 A N -0.097 122.712 122.820 -0.019 0.000 1.908 102 A HA -0.236 4.308 4.320 0.375 0.000 0.218 102 A C 2.480 180.053 177.584 -0.018 0.000 1.181 102 A CA 1.565 53.591 52.037 -0.017 0.000 0.627 102 A CB -1.021 17.968 19.000 -0.018 0.000 0.818 102 A HN 0.433 nan 8.150 nan 0.000 0.445 103 C N -1.112 118.174 119.300 -0.024 0.000 2.413 103 C HA -0.098 4.587 4.460 0.375 0.000 0.276 103 C C 3.075 178.055 174.990 -0.018 0.000 1.236 103 C CA 1.621 60.625 59.018 -0.023 0.000 1.735 103 C CB -1.510 26.211 27.740 -0.032 0.000 2.031 103 C HN 0.666 nan 8.230 nan 0.000 0.474 104 T N 0.819 115.363 114.554 -0.017 0.000 2.652 104 T HA -0.169 4.406 4.350 0.375 0.000 0.267 104 T C 1.272 175.965 174.700 -0.011 0.000 1.039 104 T CA 1.846 63.938 62.100 -0.013 0.000 1.153 104 T CB -0.491 68.369 68.868 -0.013 0.000 0.863 104 T HN 0.505 nan 8.240 nan 0.000 0.428 105 D N 0.865 121.259 120.400 -0.010 0.000 2.182 105 D HA -0.061 4.804 4.640 0.375 0.000 0.201 105 D C 1.905 178.201 176.300 -0.007 0.000 0.986 105 D CA 1.104 55.099 54.000 -0.008 0.000 0.847 105 D CB -0.154 40.642 40.800 -0.008 0.000 0.942 105 D HN 0.184 nan 8.370 nan 0.000 0.467 106 K N -0.696 119.699 120.400 -0.008 0.000 2.404 106 K HA 0.253 4.798 4.320 0.375 0.000 0.194 106 K C 0.920 177.517 176.600 -0.006 0.000 1.023 106 K CA 0.368 56.651 56.287 -0.007 0.000 1.094 106 K CB 0.343 32.839 32.500 -0.007 0.000 0.841 106 K HN 0.121 nan 8.250 nan 0.000 0.523 107 G N 0.367 109.163 108.800 -0.007 0.000 2.179 107 G HA2 -0.233 3.952 3.960 0.375 0.000 0.257 107 G HA3 -0.233 3.952 3.960 0.375 0.000 0.257 107 G C -0.143 174.753 174.900 -0.007 0.000 1.010 107 G CA 0.362 45.458 45.100 -0.006 0.000 0.736 107 G HN 0.118 nan 8.290 nan 0.000 0.513 108 V N 1.505 121.414 119.914 -0.009 0.000 2.432 108 V HA 0.469 4.814 4.120 0.375 0.000 0.271 108 V C 1.133 177.219 176.094 -0.013 0.000 1.046 108 V CA -0.334 61.960 62.300 -0.010 0.000 0.945 108 V CB 1.377 33.193 31.823 -0.012 0.000 0.992 108 V HN 0.851 nan 8.190 nan 0.000 0.471 109 V N 4.188 124.095 119.914 -0.011 0.000 2.583 109 V HA 0.535 4.880 4.120 0.375 0.000 0.287 109 V C -0.016 176.069 176.094 -0.016 0.000 1.051 109 V CA -0.450 61.842 62.300 -0.013 0.000 1.010 109 V CB 1.205 33.022 31.823 -0.010 0.000 0.988 109 V HN 0.460 nan 8.190 nan 0.000 0.478 110 V N 6.391 126.293 119.914 -0.021 0.000 2.370 110 V HA 0.414 4.759 4.120 0.375 0.000 0.283 110 V C 0.092 176.173 176.094 -0.022 0.000 1.023 110 V CA -0.434 61.850 62.300 -0.025 0.000 0.857 110 V CB 1.218 33.018 31.823 -0.038 0.000 0.985 110 V HN 0.788 nan 8.190 nan 0.000 0.443 111 L N 4.433 125.645 121.223 -0.018 0.000 2.264 111 L HA 0.570 5.135 4.340 0.375 0.000 0.289 111 L C 0.268 177.120 176.870 -0.031 0.000 1.044 111 L CA -0.273 54.554 54.840 -0.020 0.000 0.807 111 L CB 1.253 43.305 42.059 -0.011 0.000 1.192 111 L HN 0.631 nan 8.230 nan 0.000 0.425 112 E N 1.715 121.892 120.200 -0.039 0.000 2.227 112 E HA 0.466 5.041 4.350 0.375 0.000 0.282 112 E C -0.015 176.539 176.600 -0.077 0.000 1.015 112 E CA -0.360 56.008 56.400 -0.053 0.000 0.823 112 E CB 1.529 31.200 29.700 -0.047 0.000 1.081 112 E HN 0.738 nan 8.360 nan 0.000 0.396 113 G N 3.361 112.092 108.800 -0.115 0.000 2.583 113 G HA2 0.389 4.574 3.960 0.375 0.000 0.280 113 G HA3 0.389 4.574 3.960 0.375 0.000 0.280 113 G C -0.909 173.871 174.900 -0.201 0.000 1.376 113 G CA -0.514 44.485 45.100 -0.167 0.000 1.043 113 G HN 0.456 nan 8.290 nan 0.000 0.538 114 K N -1.216 119.015 120.400 -0.281 0.000 2.318 114 K HA 0.590 5.135 4.320 0.375 0.000 0.249 114 K C 0.128 176.410 176.600 -0.530 0.000 0.942 114 K CA -0.447 55.666 56.287 -0.290 0.000 0.808 114 K CB 2.225 34.609 32.500 -0.193 0.000 1.189 114 K HN 0.630 nan 8.250 nan 0.000 0.428 115 G N -0.277 108.287 108.800 -0.392 0.000 2.601 115 G HA2 0.520 4.705 3.960 0.375 0.000 0.317 115 G HA3 0.520 4.705 3.960 0.375 0.000 0.317 115 G C -1.144 173.724 174.900 -0.053 0.000 1.246 115 G CA -0.437 44.432 45.100 -0.384 0.000 1.012 115 G HN 0.383 nan 8.290 nan 0.000 0.494 116 S N -0.570 115.283 115.700 0.255 0.000 2.548 116 S HA 0.611 5.306 4.470 0.375 0.000 0.276 116 S C -2.007 172.729 174.600 0.227 0.000 1.129 116 S CA -1.159 57.170 58.200 0.216 0.000 0.931 116 S CB 2.536 65.882 63.200 0.243 0.000 1.068 116 S HN 0.348 nan 8.310 nan 0.000 0.480 117 P HA 0.095 nan 4.420 nan 0.000 0.240 117 P C 1.343 178.639 177.300 -0.007 0.000 1.190 117 P CA 0.260 63.386 63.100 0.044 0.000 0.781 117 P CB 0.059 31.753 31.700 -0.010 0.000 0.931 118 V N 1.470 121.397 119.914 0.021 0.000 2.244 118 V HA -0.204 4.141 4.120 0.375 0.000 0.244 118 V C 2.881 178.973 176.094 -0.005 0.000 1.042 118 V CA 2.283 64.597 62.300 0.023 0.000 1.006 118 V CB -1.678 30.170 31.823 0.043 0.000 0.641 118 V HN 0.104 nan 8.190 nan 0.000 0.446 119 A N 1.237 124.030 122.820 -0.046 0.000 1.883 119 A HA -0.125 4.420 4.320 0.375 0.000 0.217 119 A C 0.787 178.259 177.584 -0.187 0.000 1.186 119 A CA 2.235 54.209 52.037 -0.105 0.000 0.624 119 A CB -2.003 16.927 19.000 -0.117 0.000 0.822 119 A HN 0.592 nan 8.150 nan 0.000 0.444 120 P HA -0.075 nan 4.420 nan 0.000 0.221 120 P C 1.488 178.732 177.300 -0.094 0.000 1.150 120 P CA 1.759 64.645 63.100 -0.356 0.000 0.800 120 P CB -0.124 31.186 31.700 -0.650 0.000 0.787 121 A N 0.733 123.530 122.820 -0.037 0.000 1.930 121 A HA -0.162 4.383 4.320 0.375 0.000 0.217 121 A C 2.230 179.961 177.584 0.245 0.000 1.175 121 A CA 1.325 53.412 52.037 0.083 0.000 0.627 121 A CB -1.099 17.918 19.000 0.028 0.000 0.815 121 A HN 0.156 nan 8.150 nan 0.000 0.443 122 E N -0.364 119.926 120.200 0.149 0.000 2.106 122 E HA -0.102 4.472 4.350 0.375 0.000 0.192 122 E C 1.953 178.590 176.600 0.063 0.000 0.984 122 E CA 0.674 57.121 56.400 0.079 0.000 0.806 122 E CB -0.205 29.496 29.700 0.002 0.000 0.750 122 E HN 0.506 nan 8.360 nan 0.000 0.458 123 L N 1.368 122.604 121.223 0.022 0.000 2.083 123 L HA -0.157 4.408 4.340 0.375 0.000 0.209 123 L C 2.028 178.915 176.870 0.029 0.000 1.083 123 L CA 1.736 56.576 54.840 0.000 0.000 0.752 123 L CB -0.869 41.168 42.059 -0.036 0.000 0.899 123 L HN 0.175 nan 8.230 nan 0.000 0.433 124 T N -0.912 113.693 114.554 0.085 0.000 2.684 124 T HA -0.285 4.290 4.350 0.375 0.000 0.267 124 T C 1.535 176.312 174.700 0.129 0.000 1.036 124 T CA 1.757 63.930 62.100 0.122 0.000 1.148 124 T CB -0.473 68.552 68.868 0.261 0.000 0.863 124 T HN 0.544 nan 8.240 nan 0.000 0.436 125 W N 1.524 122.816 121.300 -0.012 0.000 2.388 125 W HA -0.084 4.744 4.660 0.280 0.000 0.294 125 W C 2.684 179.116 176.519 -0.144 0.000 1.212 125 W CA 0.925 58.217 57.345 -0.089 0.000 1.271 125 W CB -0.325 29.025 29.460 -0.183 0.000 1.126 125 W HN 0.308 nan 8.180 nan 0.000 0.535 126 A N 0.704 123.516 122.820 -0.013 0.000 1.908 126 A HA -0.236 4.309 4.320 0.375 0.000 0.218 126 A C 2.071 179.560 177.584 -0.158 0.000 1.181 126 A CA 1.828 53.811 52.037 -0.091 0.000 0.627 126 A CB -1.157 17.819 19.000 -0.042 0.000 0.818 126 A HN 0.334 nan 8.150 nan 0.000 0.445 127 L N -0.776 120.362 121.223 -0.141 0.000 2.056 127 L HA -0.142 4.423 4.340 0.375 0.000 0.207 127 L C 2.539 179.260 176.870 -0.247 0.000 1.078 127 L CA 0.952 55.697 54.840 -0.158 0.000 0.749 127 L CB -0.617 41.371 42.059 -0.119 0.000 0.901 127 L HN 0.242 nan 8.230 nan 0.000 0.433 128 V N -0.084 119.608 119.914 -0.369 0.000 2.287 128 V HA -0.352 3.993 4.120 0.375 0.000 0.248 128 V C 2.504 178.278 176.094 -0.532 0.000 1.053 128 V CA 2.074 64.059 62.300 -0.526 0.000 1.027 128 V CB -0.402 30.859 31.823 -0.936 0.000 0.646 128 V HN 0.404 nan 8.190 nan 0.000 0.447 129 M N -0.654 118.589 119.600 -0.594 0.000 2.156 129 M HA -0.078 4.627 4.480 0.375 0.000 0.264 129 M C 2.423 178.571 176.300 -0.253 0.000 1.067 129 M CA 1.858 56.894 55.300 -0.441 0.000 1.131 129 M CB -0.600 31.749 32.600 -0.419 0.000 1.368 129 M HN 0.402 nan 8.290 nan 0.000 0.416 130 A N 0.657 123.353 122.820 -0.206 0.000 1.908 130 A HA -0.075 4.470 4.320 0.375 0.000 0.218 130 A C 2.369 179.876 177.584 -0.128 0.000 1.181 130 A CA 2.068 54.026 52.037 -0.132 0.000 0.627 130 A CB -0.860 18.077 19.000 -0.104 0.000 0.818 130 A HN 0.492 nan 8.150 nan 0.000 0.445 131 A N -1.267 121.459 122.820 -0.157 0.000 1.872 131 A HA -0.126 4.419 4.320 0.375 0.000 0.214 131 A C 2.067 179.550 177.584 -0.169 0.000 1.187 131 A CA 1.478 53.427 52.037 -0.147 0.000 0.614 131 A CB -0.467 18.452 19.000 -0.135 0.000 0.826 131 A HN 0.464 nan 8.150 nan 0.000 0.442 132 Q N -0.616 119.068 119.800 -0.194 0.000 2.291 132 Q HA -0.060 4.505 4.340 0.375 0.000 0.206 132 Q C 1.187 177.101 176.000 -0.144 0.000 0.976 132 Q CA 0.819 56.512 55.803 -0.183 0.000 0.875 132 Q CB -0.149 28.472 28.738 -0.195 0.000 0.927 132 Q HN 0.429 nan 8.270 nan 0.000 0.450 133 R N 0.184 120.616 120.500 -0.113 0.000 2.432 133 R HA 0.161 4.726 4.340 0.375 0.000 0.260 133 R C -0.081 176.243 176.300 0.040 0.000 0.935 133 R CA -0.279 55.795 56.100 -0.042 0.000 1.080 133 R CB 0.268 30.540 30.300 -0.047 0.000 1.155 133 R HN 0.054 nan 8.270 nan 0.000 0.531 134 R N 0.341 120.813 120.500 -0.046 0.000 3.516 134 R HA -0.146 4.419 4.340 0.375 0.000 0.271 134 R C 1.107 177.424 176.300 0.027 0.000 1.098 134 R CA 0.365 56.416 56.100 -0.081 0.000 0.732 134 R CB -2.120 28.043 30.300 -0.228 0.000 1.152 134 R HN 0.150 nan 8.270 nan 0.000 0.455 135 I N -0.274 120.314 120.570 0.029 0.000 2.142 135 I HA -0.153 4.242 4.170 0.375 0.000 0.240 135 I C -0.546 175.588 176.117 0.029 0.000 1.078 135 I CA 1.585 62.914 61.300 0.048 0.000 1.343 135 I CB -1.769 36.225 38.000 -0.010 0.000 1.046 135 I HN 0.110 nan 8.210 nan 0.000 0.405 136 P HA -0.147 nan 4.420 nan 0.000 0.217 136 P C 1.714 179.006 177.300 -0.014 0.000 1.150 136 P CA 1.384 64.478 63.100 -0.010 0.000 0.832 136 P CB -0.018 31.669 31.700 -0.021 0.000 0.787 137 Q N -1.689 118.076 119.800 -0.058 0.000 2.061 137 Q HA -0.201 4.364 4.340 0.375 0.000 0.204 137 Q C 2.088 178.026 176.000 -0.103 0.000 0.984 137 Q CA 1.671 57.406 55.803 -0.115 0.000 0.846 137 Q CB -1.080 27.524 28.738 -0.223 0.000 0.902 137 Q HN 0.302 nan 8.270 nan 0.000 0.421 138 Y N -0.456 119.796 120.300 -0.079 0.000 2.200 138 Y HA -0.184 4.589 4.550 0.372 0.000 0.290 138 Y C 2.251 178.096 175.900 -0.091 0.000 1.137 138 Y CA 0.756 58.791 58.100 -0.108 0.000 1.163 138 Y CB -0.491 37.880 38.460 -0.147 0.000 0.988 138 Y HN -0.071 nan 8.280 nan 0.000 0.518 139 V N -0.431 119.540 119.914 0.095 0.000 2.295 139 V HA -0.339 4.006 4.120 0.375 0.000 0.246 139 V C 2.474 178.594 176.094 0.043 0.000 1.049 139 V CA 1.861 64.185 62.300 0.039 0.000 1.024 139 V CB -1.330 30.504 31.823 0.019 0.000 0.648 139 V HN 0.446 nan 8.190 nan 0.000 0.447 140 A N -0.669 122.186 122.820 0.057 0.000 1.930 140 A HA -0.168 4.377 4.320 0.375 0.000 0.217 140 A C 2.469 180.174 177.584 0.202 0.000 1.175 140 A CA 2.045 54.150 52.037 0.112 0.000 0.627 140 A CB -0.601 18.466 19.000 0.111 0.000 0.815 140 A HN 0.509 nan 8.150 nan 0.000 0.443 141 S N -0.364 115.410 115.700 0.124 0.000 2.368 141 S HA -0.135 4.560 4.470 0.375 0.000 0.225 141 S C 1.868 176.548 174.600 0.133 0.000 1.030 141 S CA 1.415 59.689 58.200 0.124 0.000 0.999 141 S CB -0.436 62.792 63.200 0.047 0.000 0.844 141 S HN 0.499 nan 8.310 nan 0.000 0.459 142 L N 2.064 123.341 121.223 0.090 0.000 2.046 142 L HA -0.024 4.541 4.340 0.375 0.000 0.208 142 L C 1.909 178.827 176.870 0.080 0.000 1.077 142 L CA 1.825 56.719 54.840 0.089 0.000 0.747 142 L CB -0.611 41.468 42.059 0.035 0.000 0.896 142 L HN 0.103 nan 8.230 nan 0.000 0.432 143 K N -1.313 119.100 120.400 0.022 0.000 2.211 143 K HA -0.185 4.360 4.320 0.375 0.000 0.204 143 K C 1.526 178.032 176.600 -0.157 0.000 1.047 143 K CA 1.708 57.946 56.287 -0.082 0.000 0.935 143 K CB -0.240 32.162 32.500 -0.164 0.000 0.728 143 K HN 0.535 nan 8.250 nan 0.000 0.452 144 H N -1.589 117.504 119.070 0.039 0.000 2.526 144 H HA 0.125 4.906 4.556 0.374 0.000 0.274 144 H C 0.854 176.211 175.328 0.048 0.000 0.999 144 H CA 0.469 56.538 56.048 0.035 0.000 1.157 144 H CB 0.922 30.698 29.762 0.023 0.000 1.407 144 H HN 0.403 nan 8.280 nan 0.000 0.568 145 G N -0.103 108.783 108.800 0.143 0.000 2.141 145 G HA2 -0.219 3.966 3.960 0.375 0.000 0.231 145 G HA3 -0.219 3.966 3.960 0.375 0.000 0.231 145 G C 0.218 175.212 174.900 0.157 0.000 0.984 145 G CA -0.005 45.175 45.100 0.134 0.000 0.660 145 G HN 0.598 nan 8.290 nan 0.000 0.525 146 A N 0.537 123.457 122.820 0.166 0.000 2.260 146 A HA 0.574 5.119 4.320 0.375 0.000 0.314 146 A C -0.006 177.708 177.584 0.216 0.000 1.257 146 A CA -0.499 51.638 52.037 0.166 0.000 0.871 146 A CB 0.460 19.526 19.000 0.111 0.000 1.166 146 A HN 0.978 nan 8.150 nan 0.000 0.522 147 W N 4.019 125.356 121.300 0.061 0.000 2.358 147 W HA 0.333 5.220 4.660 0.378 0.000 0.307 147 W C 0.033 176.604 176.519 0.087 0.000 1.203 147 W CA -0.030 57.351 57.345 0.060 0.000 1.279 147 W CB 0.445 29.926 29.460 0.035 0.000 1.264 147 W HN 0.967 nan 8.180 nan 0.000 0.474 148 Q N 3.569 123.082 119.800 -0.479 0.000 2.464 148 Q HA -0.222 4.343 4.340 0.375 0.000 0.304 148 Q C -1.019 175.054 176.000 0.122 0.000 1.401 148 Q CA 0.805 56.420 55.803 -0.313 0.000 0.806 148 Q CB -0.640 27.786 28.738 -0.520 0.000 1.134 148 Q HN 0.523 nan 8.270 nan 0.000 0.411 149 Q N -0.529 119.354 119.800 0.139 0.000 2.310 149 Q HA 0.285 4.850 4.340 0.375 0.000 0.270 149 Q C 0.649 176.521 176.000 -0.213 0.000 1.025 149 Q CA 0.395 56.206 55.803 0.013 0.000 0.772 149 Q CB 1.934 30.682 28.738 0.018 0.000 1.253 149 Q HN 0.366 nan 8.270 nan 0.000 0.450 150 S N 0.284 115.666 115.700 -0.529 0.000 2.478 150 S HA 0.126 4.821 4.470 0.375 0.000 0.222 150 S C 1.230 175.636 174.600 -0.323 0.000 1.008 150 S CA 0.508 58.268 58.200 -0.734 0.000 0.928 150 S CB 0.098 62.700 63.200 -0.995 0.000 0.781 150 S HN 0.982 nan 8.310 nan 0.000 0.518 151 G N 1.180 109.860 108.800 -0.200 0.000 2.143 151 G HA2 -0.230 3.955 3.960 0.375 0.000 0.248 151 G HA3 -0.230 3.955 3.960 0.375 0.000 0.248 151 G C -0.071 174.775 174.900 -0.089 0.000 0.991 151 G CA 0.247 45.280 45.100 -0.112 0.000 0.689 151 G HN 0.553 nan 8.290 nan 0.000 0.522 152 L N 0.682 121.844 121.223 -0.101 0.000 2.448 152 L HA 0.278 4.843 4.340 0.375 0.000 0.278 152 L C 1.608 178.474 176.870 -0.007 0.000 1.201 152 L CA 0.229 55.045 54.840 -0.040 0.000 1.036 152 L CB 0.266 42.308 42.059 -0.029 0.000 1.325 152 L HN 0.428 nan 8.230 nan 0.000 0.441 153 K N 0.208 120.604 120.400 -0.007 0.000 2.440 153 K HA 0.155 4.700 4.320 0.375 0.000 0.206 153 K C 0.620 177.223 176.600 0.005 0.000 1.025 153 K CA -0.281 56.004 56.287 -0.002 0.000 1.135 153 K CB 0.637 33.130 32.500 -0.012 0.000 0.856 153 K HN 0.334 nan 8.250 nan 0.000 0.502 154 S N 1.348 117.057 115.700 0.014 0.000 2.576 154 S HA 0.002 4.697 4.470 0.375 0.000 0.276 154 S C 1.183 175.786 174.600 0.005 0.000 1.339 154 S CA 0.054 58.258 58.200 0.008 0.000 1.039 154 S CB 1.047 64.253 63.200 0.009 0.000 0.902 154 S HN 0.448 nan 8.310 nan 0.000 0.516 155 T N -0.185 114.366 114.554 -0.005 0.000 3.065 155 T HA 0.051 4.625 4.350 0.375 0.000 0.252 155 T C 1.319 176.008 174.700 -0.017 0.000 1.099 155 T CA 0.751 62.846 62.100 -0.007 0.000 1.063 155 T CB -0.543 68.320 68.868 -0.007 0.000 0.948 155 T HN 0.722 nan 8.240 nan 0.000 0.506 156 T N -0.492 114.045 114.554 -0.027 0.000 3.069 156 T HA 0.458 5.033 4.350 0.375 0.000 0.252 156 T C 0.655 175.308 174.700 -0.077 0.000 1.053 156 T CA -0.514 61.559 62.100 -0.045 0.000 0.964 156 T CB -0.413 68.428 68.868 -0.045 0.000 1.005 156 T HN 0.287 nan 8.240 nan 0.000 0.532 157 M N 2.187 121.742 119.600 -0.074 0.000 2.226 157 M HA 0.342 5.047 4.480 0.375 0.000 0.324 157 M C -2.179 174.037 176.300 -0.139 0.000 1.112 157 M CA -1.923 53.287 55.300 -0.149 0.000 1.176 157 M CB -0.098 32.476 32.600 -0.044 0.000 1.430 157 M HN -0.089 nan 8.290 nan 0.000 0.462 158 P HA 0.063 nan 4.420 nan 0.000 0.268 158 P C -2.459 174.854 177.300 0.021 0.000 1.208 158 P CA -0.633 62.398 63.100 -0.114 0.000 0.777 158 P CB -0.510 31.093 31.700 -0.163 0.000 0.875 159 P HA -0.066 nan 4.420 nan 0.000 0.264 159 P C -0.137 177.220 177.300 0.096 0.000 1.193 159 P CA 0.426 63.559 63.100 0.055 0.000 0.763 159 P CB 0.116 31.837 31.700 0.036 0.000 0.810 160 N N 0.315 119.072 118.700 0.095 0.000 2.741 160 N HA -0.230 4.735 4.740 0.375 0.000 0.251 160 N C 0.363 175.955 175.510 0.137 0.000 1.112 160 N CA 0.533 53.640 53.050 0.095 0.000 0.750 160 N CB -2.161 36.368 38.487 0.071 0.000 1.119 160 N HN 0.413 nan 8.380 nan 0.000 0.561 161 F N 0.667 120.612 119.950 -0.008 0.000 2.365 161 F HA 0.099 4.851 4.527 0.375 0.000 0.300 161 F C 2.188 177.971 175.800 -0.030 0.000 1.090 161 F CA 1.574 59.565 58.000 -0.015 0.000 1.408 161 F CB -0.298 38.691 39.000 -0.018 0.000 1.060 161 F HN 0.157 nan 8.300 nan 0.000 0.534 162 G N 0.530 109.329 108.800 -0.003 0.000 2.598 162 G HA2 -0.005 4.180 3.960 0.375 0.000 0.215 162 G HA3 -0.005 4.180 3.960 0.375 0.000 0.215 162 G C 0.879 175.700 174.900 -0.133 0.000 1.131 162 G CA 0.538 45.563 45.100 -0.123 0.000 0.785 162 G HN 0.447 nan 8.290 nan 0.000 0.539 163 I N -1.898 118.645 120.570 -0.046 0.000 2.783 163 I HA 0.781 5.176 4.170 0.375 0.000 0.312 163 I C 0.833 176.937 176.117 -0.021 0.000 0.988 163 I CA -1.121 60.203 61.300 0.039 0.000 1.182 163 I CB 1.264 39.304 38.000 0.068 0.000 1.368 163 I HN -0.048 nan 8.210 nan 0.000 0.511 164 G N 2.770 111.591 108.800 0.035 0.000 2.667 164 G HA2 0.422 4.607 3.960 0.375 0.000 0.250 164 G HA3 0.422 4.607 3.960 0.375 0.000 0.250 164 G C -0.480 174.395 174.900 -0.040 0.000 1.212 164 G CA -0.789 44.300 45.100 -0.019 0.000 0.874 164 G HN 0.773 nan 8.290 nan 0.000 0.561 165 R N -0.708 119.760 120.500 -0.054 0.000 2.533 165 R HA 0.380 4.945 4.340 0.375 0.000 0.288 165 R C -0.267 176.020 176.300 -0.022 0.000 1.039 165 R CA -0.798 55.282 56.100 -0.033 0.000 0.909 165 R CB 2.151 32.423 30.300 -0.047 0.000 1.195 165 R HN 0.572 nan 8.270 nan 0.000 0.438 166 V N 1.211 121.130 119.914 0.010 0.000 3.051 166 V HA 0.186 4.531 4.120 0.375 0.000 0.306 166 V C 1.155 177.274 176.094 0.042 0.000 1.083 166 V CA -0.287 62.034 62.300 0.035 0.000 1.104 166 V CB 0.542 32.402 31.823 0.061 0.000 1.027 166 V HN 0.759 nan 8.190 nan 0.000 0.483 167 L N 0.431 121.701 121.223 0.078 0.000 2.253 167 L HA 0.202 4.767 4.340 0.375 0.000 0.205 167 L C 1.727 178.689 176.870 0.153 0.000 1.078 167 L CA 0.339 55.236 54.840 0.095 0.000 0.805 167 L CB -0.176 41.949 42.059 0.109 0.000 0.963 167 L HN 0.792 nan 8.230 nan 0.000 0.459 168 K N 0.963 121.471 120.400 0.181 0.000 2.491 168 K HA 0.024 4.569 4.320 0.375 0.000 0.279 168 K C 1.038 177.705 176.600 0.112 0.000 1.026 168 K CA 0.972 57.354 56.287 0.159 0.000 1.070 168 K CB 0.197 32.777 32.500 0.132 0.000 0.887 168 K HN 0.315 nan 8.250 nan 0.000 0.481 169 G N 2.457 111.322 108.800 0.108 0.000 2.225 169 G HA2 -0.235 3.950 3.960 0.375 0.000 0.254 169 G HA3 -0.235 3.950 3.960 0.375 0.000 0.254 169 G C -0.046 174.900 174.900 0.078 0.000 0.988 169 G CA 0.002 45.151 45.100 0.083 0.000 0.625 169 G HN 0.605 nan 8.290 nan 0.000 0.527 170 Q N 0.572 120.424 119.800 0.086 0.000 2.256 170 Q HA 0.514 5.079 4.340 0.375 0.000 0.232 170 Q C -0.052 175.995 176.000 0.077 0.000 0.965 170 Q CA 0.049 55.895 55.803 0.071 0.000 0.908 170 Q CB 0.856 29.629 28.738 0.059 0.000 1.209 170 Q HN 0.218 nan 8.270 nan 0.000 0.489 171 T N 2.050 116.640 114.554 0.059 0.000 2.749 171 T HA 0.286 4.861 4.350 0.375 0.000 0.295 171 T C -0.273 174.458 174.700 0.052 0.000 0.936 171 T CA -0.423 61.709 62.100 0.055 0.000 1.060 171 T CB 0.108 68.996 68.868 0.035 0.000 0.904 171 T HN 0.218 nan 8.240 nan 0.000 0.500 172 L N 4.608 125.873 121.223 0.069 0.000 2.262 172 L HA 0.632 5.197 4.340 0.375 0.000 0.288 172 L C 0.466 177.359 176.870 0.037 0.000 1.035 172 L CA -0.145 54.740 54.840 0.074 0.000 0.820 172 L CB 0.359 42.503 42.059 0.142 0.000 1.204 172 L HN 0.672 nan 8.230 nan 0.000 0.424 173 G N 6.441 115.249 108.800 0.013 0.000 2.339 173 G HA2 0.506 4.691 3.960 0.375 0.000 0.287 173 G HA3 0.506 4.691 3.960 0.375 0.000 0.287 173 G C -0.570 174.354 174.900 0.039 0.000 1.163 173 G CA -0.438 44.655 45.100 -0.010 0.000 0.872 173 G HN 0.486 nan 8.290 nan 0.000 0.464 174 I N 3.074 123.692 120.570 0.080 0.000 2.382 174 I HA 0.234 4.629 4.170 0.375 0.000 0.285 174 I C -0.703 175.585 176.117 0.284 0.000 1.007 174 I CA -0.831 60.578 61.300 0.182 0.000 1.142 174 I CB 1.408 39.495 38.000 0.145 0.000 1.289 174 I HN 0.488 nan 8.210 nan 0.000 0.453 175 F N 5.972 126.002 119.950 0.134 0.000 2.334 175 F HA 0.574 5.324 4.527 0.372 0.000 0.365 175 F C 0.718 176.614 175.800 0.161 0.000 1.124 175 F CA -0.197 57.912 58.000 0.182 0.000 1.166 175 F CB 0.683 39.792 39.000 0.182 0.000 1.355 175 F HN 0.680 nan 8.300 nan 0.000 0.532 176 G N 4.740 113.836 108.800 0.493 0.000 3.225 176 G HA2 -0.270 3.915 3.960 0.375 0.000 0.686 176 G HA3 -0.270 3.915 3.960 0.375 0.000 0.686 176 G C -1.749 173.314 174.900 0.272 0.000 1.105 176 G CA -0.855 44.407 45.100 0.270 0.000 0.831 176 G HN 0.695 nan 8.290 nan 0.000 0.578 177 Y N 3.123 123.457 120.300 0.056 0.000 2.557 177 Y HA 0.532 5.303 4.550 0.368 0.000 0.352 177 Y C 1.209 177.112 175.900 0.004 0.000 0.918 177 Y CA 0.245 58.356 58.100 0.019 0.000 1.232 177 Y CB 0.060 38.531 38.460 0.017 0.000 1.235 177 Y HN 0.887 nan 8.280 nan 0.000 0.596 178 G N 0.707 109.459 108.800 -0.080 0.000 2.546 178 G HA2 0.076 4.261 3.960 0.375 0.000 0.239 178 G HA3 0.076 4.261 3.960 0.375 0.000 0.239 178 G C 0.773 175.535 174.900 -0.230 0.000 1.476 178 G CA -0.398 44.635 45.100 -0.111 0.000 1.064 178 G HN 0.337 nan 8.290 nan 0.000 0.561 179 K N -1.033 119.276 120.400 -0.151 0.000 2.057 179 K HA 0.033 4.578 4.320 0.375 0.000 0.206 179 K C 2.477 178.949 176.600 -0.212 0.000 1.050 179 K CA 0.897 57.083 56.287 -0.169 0.000 0.935 179 K CB -0.204 32.245 32.500 -0.085 0.000 0.715 179 K HN 0.384 nan 8.250 nan 0.000 0.439 180 I N 0.375 120.844 120.570 -0.169 0.000 2.202 180 I HA -0.161 4.234 4.170 0.375 0.000 0.242 180 I C 2.512 178.358 176.117 -0.453 0.000 1.091 180 I CA 1.322 62.482 61.300 -0.233 0.000 1.368 180 I CB -0.684 37.257 38.000 -0.098 0.000 1.058 180 I HN 0.253 nan 8.210 nan 0.000 0.410 181 G N 0.134 108.683 108.800 -0.418 0.000 2.422 181 G HA2 -0.252 3.933 3.960 0.375 0.000 0.218 181 G HA3 -0.252 3.933 3.960 0.375 0.000 0.218 181 G C 1.590 176.217 174.900 -0.455 0.000 1.146 181 G CA 0.477 45.317 45.100 -0.434 0.000 0.769 181 G HN 0.399 nan 8.290 nan 0.000 0.547 182 Q N -0.379 119.041 119.800 -0.634 0.000 2.084 182 Q HA 0.043 4.608 4.340 0.375 0.000 0.202 182 Q C 2.652 178.401 176.000 -0.419 0.000 0.978 182 Q CA 0.901 56.303 55.803 -0.668 0.000 0.844 182 Q CB -0.233 28.114 28.738 -0.653 0.000 0.898 182 Q HN 0.437 nan 8.270 nan 0.000 0.426 183 L N -0.307 120.640 121.223 -0.460 0.000 2.056 183 L HA -0.174 4.391 4.340 0.375 0.000 0.207 183 L C 2.304 178.597 176.870 -0.962 0.000 1.078 183 L CA 0.796 55.266 54.840 -0.618 0.000 0.749 183 L CB -0.406 41.358 42.059 -0.493 0.000 0.901 183 L HN 0.127 nan 8.230 nan 0.000 0.433 184 V N 0.030 119.538 119.914 -0.678 0.000 2.427 184 V HA -0.260 4.085 4.120 0.375 0.000 0.248 184 V C 2.753 178.602 176.094 -0.408 0.000 1.051 184 V CA 1.631 63.645 62.300 -0.476 0.000 1.048 184 V CB -0.818 30.863 31.823 -0.237 0.000 0.666 184 V HN 0.468 nan 8.190 nan 0.000 0.456 185 A N 0.728 123.324 122.820 -0.374 0.000 1.883 185 A HA -0.156 4.389 4.320 0.375 0.000 0.217 185 A C 2.447 179.843 177.584 -0.313 0.000 1.186 185 A CA 2.106 53.883 52.037 -0.435 0.000 0.624 185 A CB -1.311 17.290 19.000 -0.665 0.000 0.822 185 A HN 0.530 nan 8.150 nan 0.000 0.444 186 G N -1.544 107.106 108.800 -0.250 0.000 2.442 186 G HA2 -0.240 3.945 3.960 0.375 0.000 0.219 186 G HA3 -0.240 3.945 3.960 0.375 0.000 0.219 186 G C 1.501 176.303 174.900 -0.163 0.000 1.141 186 G CA 1.163 46.190 45.100 -0.121 0.000 0.763 186 G HN 0.684 nan 8.290 nan 0.000 0.554 187 Y N 0.704 120.770 120.300 -0.390 0.000 2.200 187 Y HA -0.036 4.726 4.550 0.353 0.000 0.290 187 Y C 3.157 178.703 175.900 -0.590 0.000 1.137 187 Y CA 0.116 57.790 58.100 -0.710 0.000 1.163 187 Y CB -0.366 37.137 38.460 -1.594 0.000 0.988 187 Y HN 0.246 nan 8.280 nan 0.000 0.518 188 G N 0.579 109.153 108.800 -0.375 0.000 2.446 188 G HA2 -0.334 3.851 3.960 0.375 0.000 0.217 188 G HA3 -0.334 3.851 3.960 0.375 0.000 0.217 188 G C 1.603 176.620 174.900 0.194 0.000 1.168 188 G CA 1.156 46.312 45.100 0.093 0.000 0.771 188 G HN 0.305 nan 8.290 nan 0.000 0.551 189 R N 0.656 121.247 120.500 0.152 0.000 2.083 189 R HA -0.014 4.551 4.340 0.375 0.000 0.237 189 R C 2.820 179.208 176.300 0.147 0.000 1.137 189 R CA 1.681 57.902 56.100 0.202 0.000 0.951 189 R CB -0.500 29.964 30.300 0.274 0.000 0.851 189 R HN 0.273 nan 8.270 nan 0.000 0.434 190 A N -0.067 122.825 122.820 0.119 0.000 1.978 190 A HA -0.128 4.417 4.320 0.375 0.000 0.220 190 A C 1.668 179.227 177.584 -0.041 0.000 1.170 190 A CA 1.112 53.169 52.037 0.032 0.000 0.636 190 A CB -0.522 18.486 19.000 0.012 0.000 0.810 190 A HN 0.446 nan 8.150 nan 0.000 0.448 191 F N -0.686 119.317 119.950 0.088 0.000 2.732 191 F HA 0.338 4.946 4.527 0.135 0.000 0.303 191 F C 1.732 177.609 175.800 0.128 0.000 1.110 191 F CA 0.700 58.788 58.000 0.146 0.000 1.355 191 F CB 0.207 39.382 39.000 0.292 0.000 1.081 191 F HN 0.360 nan 8.300 nan 0.000 0.565 192 G N 0.818 109.744 108.800 0.210 0.000 2.147 192 G HA2 -0.304 3.881 3.960 0.375 0.000 0.244 192 G HA3 -0.304 3.881 3.960 0.375 0.000 0.244 192 G C 0.268 175.276 174.900 0.180 0.000 1.005 192 G CA -0.177 45.018 45.100 0.158 0.000 0.713 192 G HN 0.243 nan 8.290 nan 0.000 0.515 193 M N -0.159 119.576 119.600 0.226 0.000 2.291 193 M HA 0.292 4.997 4.480 0.375 0.000 0.324 193 M C 0.380 176.777 176.300 0.160 0.000 1.148 193 M CA -0.283 55.136 55.300 0.198 0.000 1.104 193 M CB 0.616 33.364 32.600 0.246 0.000 1.483 193 M HN 0.190 nan 8.290 nan 0.000 0.467 194 N N 0.791 119.568 118.700 0.128 0.000 2.469 194 N HA 0.271 5.236 4.740 0.375 0.000 0.239 194 N C -1.147 174.427 175.510 0.106 0.000 1.053 194 N CA -0.382 52.737 53.050 0.115 0.000 0.937 194 N CB 0.682 39.221 38.487 0.087 0.000 1.163 194 N HN 0.288 nan 8.380 nan 0.000 0.509 195 V N 2.918 122.906 119.914 0.124 0.000 2.555 195 V HA 0.147 4.492 4.120 0.375 0.000 0.286 195 V C 0.009 176.130 176.094 0.045 0.000 1.044 195 V CA -0.315 62.011 62.300 0.042 0.000 1.026 195 V CB 0.724 32.482 31.823 -0.109 0.000 0.981 195 V HN 0.449 nan 8.190 nan 0.000 0.480 196 L N 6.848 128.077 121.223 0.011 0.000 2.343 196 L HA 0.609 5.174 4.340 0.375 0.000 0.278 196 L C -0.470 176.411 176.870 0.018 0.000 0.996 196 L CA 0.067 54.922 54.840 0.024 0.000 0.831 196 L CB 1.784 43.855 42.059 0.021 0.000 1.232 196 L HN 0.432 nan 8.230 nan 0.000 0.413 197 V N 5.055 124.983 119.914 0.023 0.000 2.427 197 V HA 0.435 4.780 4.120 0.375 0.000 0.286 197 V C -0.679 175.506 176.094 0.151 0.000 1.034 197 V CA -0.539 61.781 62.300 0.032 0.000 0.893 197 V CB 1.551 33.293 31.823 -0.134 0.000 0.982 197 V HN 0.818 nan 8.190 nan 0.000 0.452 198 W N 4.721 126.001 121.300 -0.033 0.000 2.736 198 W HA 0.754 5.636 4.660 0.370 0.000 0.335 198 W C -0.050 176.527 176.519 0.096 0.000 1.059 198 W CA 0.130 57.441 57.345 -0.055 0.000 1.226 198 W CB 2.306 31.626 29.460 -0.234 0.000 1.416 198 W HN 0.833 nan 8.180 nan 0.000 0.505 199 G N 3.651 111.889 108.800 -0.936 0.000 2.335 199 G HA2 0.236 4.421 3.960 0.375 0.000 0.291 199 G HA3 0.236 4.421 3.960 0.375 0.000 0.291 199 G C -1.370 173.086 174.900 -0.740 0.000 1.261 199 G CA -1.234 43.475 45.100 -0.651 0.000 0.871 199 G HN 0.502 nan 8.290 nan 0.000 0.491 200 R N -0.022 120.281 120.500 -0.327 0.000 2.774 200 R HA 0.294 4.859 4.340 0.375 0.000 0.269 200 R C 1.324 177.514 176.300 -0.184 0.000 1.068 200 R CA 0.090 56.056 56.100 -0.223 0.000 1.180 200 R CB 0.609 30.853 30.300 -0.093 0.000 1.077 200 R HN 0.625 nan 8.270 nan 0.000 0.513 201 E N 1.472 121.599 120.200 -0.122 0.000 2.070 201 E HA -0.258 4.317 4.350 0.375 0.000 0.197 201 E C 1.044 177.615 176.600 -0.049 0.000 1.004 201 E CA 1.926 58.280 56.400 -0.077 0.000 0.805 201 E CB -0.128 29.548 29.700 -0.040 0.000 0.744 201 E HN 0.481 nan 8.360 nan 0.000 0.451 202 N N -0.359 118.324 118.700 -0.028 0.000 2.309 202 N HA -0.054 4.911 4.740 0.375 0.000 0.182 202 N C 1.766 177.289 175.510 0.022 0.000 1.018 202 N CA 1.176 54.226 53.050 -0.001 0.000 0.876 202 N CB -0.355 38.137 38.487 0.008 0.000 0.972 202 N HN 0.069 nan 8.380 nan 0.000 0.434 203 S N 0.903 116.613 115.700 0.015 0.000 2.355 203 S HA -0.012 4.683 4.470 0.375 0.000 0.222 203 S C 1.730 176.315 174.600 -0.025 0.000 1.031 203 S CA 0.920 59.163 58.200 0.070 0.000 0.993 203 S CB -0.003 63.238 63.200 0.068 0.000 0.859 203 S HN 0.352 nan 8.310 nan 0.000 0.453 204 K N 0.806 121.156 120.400 -0.083 0.000 2.097 204 K HA -0.136 4.409 4.320 0.375 0.000 0.206 204 K C 2.226 178.781 176.600 -0.076 0.000 1.049 204 K CA 1.356 57.581 56.287 -0.102 0.000 0.933 204 K CB -0.099 32.348 32.500 -0.088 0.000 0.717 204 K HN 0.235 nan 8.250 nan 0.000 0.442 205 E N 1.267 121.443 120.200 -0.040 0.000 2.072 205 E HA -0.124 4.451 4.350 0.375 0.000 0.191 205 E C 1.832 178.426 176.600 -0.010 0.000 0.985 205 E CA 1.287 57.675 56.400 -0.019 0.000 0.801 205 E CB 0.122 29.820 29.700 -0.004 0.000 0.750 205 E HN 0.127 nan 8.360 nan 0.000 0.452 206 R N -0.099 120.415 120.500 0.023 0.000 2.081 206 R HA -0.055 4.509 4.340 0.375 0.000 0.235 206 R C 2.362 178.682 176.300 0.032 0.000 1.131 206 R CA 1.120 57.278 56.100 0.098 0.000 0.960 206 R CB -0.415 30.034 30.300 0.247 0.000 0.856 206 R HN 0.253 nan 8.270 nan 0.000 0.436 207 A N 1.342 123.999 122.820 -0.272 0.000 1.877 207 A HA -0.180 4.365 4.320 0.375 0.000 0.216 207 A C 2.109 179.633 177.584 -0.100 0.000 1.186 207 A CA 1.239 53.009 52.037 -0.444 0.000 0.620 207 A CB -0.408 18.187 19.000 -0.674 0.000 0.822 207 A HN 0.223 nan 8.150 nan 0.000 0.443 208 R N -0.590 119.862 120.500 -0.079 0.000 2.105 208 R HA -0.131 4.434 4.340 0.375 0.000 0.239 208 R C 2.391 178.654 176.300 -0.062 0.000 1.135 208 R CA 1.273 57.344 56.100 -0.047 0.000 0.967 208 R CB -0.464 29.819 30.300 -0.029 0.000 0.861 208 R HN 0.528 nan 8.270 nan 0.000 0.442 209 A N 1.069 123.863 122.820 -0.044 0.000 1.969 209 A HA -0.129 4.416 4.320 0.375 0.000 0.218 209 A C 1.225 178.767 177.584 -0.070 0.000 1.169 209 A CA 1.386 53.400 52.037 -0.039 0.000 0.635 209 A CB -0.079 18.917 19.000 -0.006 0.000 0.810 209 A HN 0.130 nan 8.150 nan 0.000 0.445 210 D N -1.175 119.178 120.400 -0.079 0.000 2.349 210 D HA 0.252 5.117 4.640 0.375 0.000 0.224 210 D C 1.306 177.295 176.300 -0.519 0.000 1.029 210 D CA 1.119 55.016 54.000 -0.172 0.000 0.879 210 D CB 0.107 40.948 40.800 0.068 0.000 0.906 210 D HN 0.587 nan 8.370 nan 0.000 0.528 211 G N 0.163 108.722 108.800 -0.401 0.000 2.141 211 G HA2 -0.248 3.937 3.960 0.375 0.000 0.231 211 G HA3 -0.248 3.937 3.960 0.375 0.000 0.231 211 G C 0.069 174.709 174.900 -0.433 0.000 0.984 211 G CA -0.512 44.341 45.100 -0.411 0.000 0.660 211 G HN 0.286 nan 8.290 nan 0.000 0.525 212 F N 1.305 121.224 119.950 -0.052 0.000 2.399 212 F HA 0.712 5.454 4.527 0.358 0.000 0.334 212 F C 0.992 176.758 175.800 -0.057 0.000 1.097 212 F CA -0.535 57.431 58.000 -0.056 0.000 1.076 212 F CB 1.500 40.445 39.000 -0.091 0.000 1.162 212 F HN 0.267 nan 8.300 nan 0.000 0.495 213 A N 2.091 125.020 122.820 0.181 0.000 2.483 213 A HA 0.499 5.044 4.320 0.375 0.000 0.238 213 A C -0.336 177.299 177.584 0.085 0.000 1.070 213 A CA -0.385 51.713 52.037 0.101 0.000 0.770 213 A CB 0.066 19.118 19.000 0.087 0.000 1.008 213 A HN 0.792 nan 8.150 nan 0.000 0.497 214 V N -0.769 119.184 119.914 0.066 0.000 2.769 214 V HA 0.865 5.210 4.120 0.375 0.000 0.312 214 V C 0.292 176.452 176.094 0.111 0.000 1.061 214 V CA -0.562 61.786 62.300 0.080 0.000 0.931 214 V CB 1.124 32.983 31.823 0.061 0.000 1.010 214 V HN 1.622 nan 8.190 nan 0.000 0.433 215 A N 2.885 125.809 122.820 0.174 0.000 2.388 215 A HA 0.503 5.048 4.320 0.375 0.000 0.257 215 A C 1.145 178.848 177.584 0.199 0.000 1.095 215 A CA 0.145 52.257 52.037 0.126 0.000 0.791 215 A CB 0.386 19.406 19.000 0.034 0.000 1.029 215 A HN 1.154 nan 8.150 nan 0.000 0.489 216 E N 1.468 121.706 120.200 0.064 0.000 2.274 216 E HA -0.043 4.532 4.350 0.375 0.000 0.194 216 E C 0.360 176.968 176.600 0.013 0.000 0.996 216 E CA 1.251 57.699 56.400 0.080 0.000 0.840 216 E CB -0.225 29.490 29.700 0.026 0.000 0.772 216 E HN 0.686 nan 8.360 nan 0.000 0.491 217 S N -1.186 114.320 115.700 -0.324 0.000 2.625 217 S HA 0.339 5.034 4.470 0.375 0.000 0.271 217 S C 0.331 174.116 174.600 -1.357 0.000 1.161 217 S CA -0.743 57.028 58.200 -0.715 0.000 0.820 217 S CB 2.217 65.214 63.200 -0.340 0.000 1.137 217 S HN -0.011 nan 8.310 nan 0.000 0.470 218 K N 0.430 119.910 120.400 -1.533 0.000 2.057 218 K HA -0.190 4.355 4.320 0.375 0.000 0.207 218 K C 1.519 177.840 176.600 -0.464 0.000 1.049 218 K CA 1.878 57.425 56.287 -1.232 0.000 0.931 218 K CB -0.525 31.625 32.500 -0.584 0.000 0.714 218 K HN 0.730 nan 8.250 nan 0.000 0.440 219 D N 0.545 120.747 120.400 -0.331 0.000 2.154 219 D HA -0.228 4.637 4.640 0.375 0.000 0.190 219 D C 1.634 177.853 176.300 -0.135 0.000 1.003 219 D CA 1.967 55.864 54.000 -0.172 0.000 0.849 219 D CB -0.157 40.548 40.800 -0.158 0.000 0.942 219 D HN 0.331 nan 8.370 nan 0.000 0.446 220 A N 0.315 123.008 122.820 -0.211 0.000 1.902 220 A HA -0.145 4.400 4.320 0.375 0.000 0.217 220 A C 2.390 179.885 177.584 -0.148 0.000 1.181 220 A CA 1.590 53.535 52.037 -0.153 0.000 0.623 220 A CB -0.861 18.047 19.000 -0.153 0.000 0.818 220 A HN 0.395 nan 8.150 nan 0.000 0.443 221 L N -1.633 119.440 121.223 -0.250 0.000 2.017 221 L HA -0.092 4.473 4.340 0.375 0.000 0.208 221 L C 2.223 178.948 176.870 -0.241 0.000 1.073 221 L CA 2.043 56.729 54.840 -0.257 0.000 0.745 221 L CB -0.560 41.258 42.059 -0.401 0.000 0.894 221 L HN 0.348 nan 8.230 nan 0.000 0.432 222 F N 0.121 119.968 119.950 -0.171 0.000 2.146 222 F HA -0.121 4.635 4.527 0.382 0.000 0.298 222 F C 2.504 178.268 175.800 -0.061 0.000 1.096 222 F CA 1.576 59.524 58.000 -0.087 0.000 1.275 222 F CB -0.399 38.541 39.000 -0.101 0.000 1.008 222 F HN 0.152 nan 8.300 nan 0.000 0.480 223 E N -0.369 119.876 120.200 0.074 0.000 2.106 223 E HA -0.218 4.357 4.350 0.375 0.000 0.192 223 E C 1.892 178.493 176.600 0.003 0.000 0.984 223 E CA 1.221 57.636 56.400 0.025 0.000 0.806 223 E CB -0.199 29.499 29.700 -0.004 0.000 0.750 223 E HN 0.556 nan 8.360 nan 0.000 0.458 224 Q N -0.006 119.783 119.800 -0.019 0.000 2.384 224 Q HA 0.116 4.681 4.340 0.375 0.000 0.207 224 Q C 0.197 176.190 176.000 -0.012 0.000 0.904 224 Q CA -0.118 55.675 55.803 -0.016 0.000 0.933 224 Q CB 0.914 29.639 28.738 -0.021 0.000 1.077 224 Q HN -0.061 nan 8.270 nan 0.000 0.522 225 S N 1.383 117.065 115.700 -0.029 0.000 2.565 225 S HA 0.041 4.735 4.470 0.375 0.000 0.276 225 S C 0.191 174.795 174.600 0.007 0.000 1.326 225 S CA -0.345 57.841 58.200 -0.023 0.000 1.045 225 S CB 0.795 63.954 63.200 -0.069 0.000 0.918 225 S HN 0.180 nan 8.310 nan 0.000 0.505 226 D N 0.904 121.315 120.400 0.019 0.000 2.324 226 D HA 0.091 4.956 4.640 0.375 0.000 0.212 226 D C 0.012 176.328 176.300 0.026 0.000 0.984 226 D CA 0.842 54.862 54.000 0.033 0.000 0.885 226 D CB 0.405 41.227 40.800 0.037 0.000 0.996 226 D HN 0.246 nan 8.370 nan 0.000 0.505 227 V N 1.915 121.832 119.914 0.006 0.000 2.531 227 V HA 0.365 4.710 4.120 0.375 0.000 0.301 227 V C -0.493 175.590 176.094 -0.018 0.000 1.034 227 V CA -0.725 61.563 62.300 -0.020 0.000 0.865 227 V CB 2.778 34.557 31.823 -0.072 0.000 0.995 227 V HN -0.018 nan 8.190 nan 0.000 0.424 228 L N 3.810 125.018 121.223 -0.026 0.000 2.349 228 L HA 0.724 5.288 4.340 0.375 0.000 0.278 228 L C -0.232 176.553 176.870 -0.143 0.000 0.996 228 L CA 0.102 54.907 54.840 -0.057 0.000 0.825 228 L CB 1.897 43.915 42.059 -0.069 0.000 1.243 228 L HN 0.703 nan 8.230 nan 0.000 0.412 229 S N 3.252 118.894 115.700 -0.097 0.000 2.502 229 S HA 0.654 5.348 4.470 0.375 0.000 0.304 229 S C -0.832 173.634 174.600 -0.224 0.000 1.097 229 S CA -0.519 57.567 58.200 -0.190 0.000 1.045 229 S CB 1.625 64.854 63.200 0.048 0.000 1.019 229 S HN 0.338 nan 8.310 nan 0.000 0.481 230 V N 6.304 125.916 119.914 -0.503 0.000 2.383 230 V HA 0.457 4.802 4.120 0.375 0.000 0.275 230 V C -0.309 175.360 176.094 -0.709 0.000 1.036 230 V CA -0.495 61.579 62.300 -0.376 0.000 0.889 230 V CB 1.107 32.782 31.823 -0.248 0.000 0.985 230 V HN 0.879 nan 8.190 nan 0.000 0.459 231 H N 5.578 124.633 119.070 -0.025 0.000 2.535 231 H HA 0.453 5.232 4.556 0.373 0.000 0.232 231 H C -0.734 174.567 175.328 -0.046 0.000 1.405 231 H CA -0.138 55.893 56.048 -0.028 0.000 1.224 231 H CB 0.849 30.608 29.762 -0.004 0.000 1.763 231 H HN 0.438 nan 8.280 nan 0.000 0.529 232 L N 1.070 122.257 121.223 -0.060 0.000 2.334 232 L HA 0.476 5.041 4.340 0.375 0.000 0.273 232 L C 0.575 177.421 176.870 -0.040 0.000 1.013 232 L CA -1.051 53.741 54.840 -0.080 0.000 0.816 232 L CB 1.746 43.673 42.059 -0.220 0.000 1.278 232 L HN 0.045 nan 8.230 nan 0.000 0.431 233 R N 1.517 122.006 120.500 -0.017 0.000 2.539 233 R HA 0.321 4.886 4.340 0.375 0.000 0.275 233 R C -0.576 175.711 176.300 -0.021 0.000 1.077 233 R CA -0.839 55.258 56.100 -0.005 0.000 1.097 233 R CB 0.964 31.269 30.300 0.007 0.000 1.018 233 R HN 0.321 nan 8.270 nan 0.000 0.483 234 L N 3.708 124.925 121.223 -0.010 0.000 2.319 234 L HA 0.177 4.742 4.340 0.375 0.000 0.280 234 L C -0.386 176.485 176.870 0.002 0.000 1.099 234 L CA 0.203 55.038 54.840 -0.008 0.000 0.828 234 L CB 0.158 42.217 42.059 -0.000 0.000 1.150 234 L HN 0.799 nan 8.230 nan 0.000 0.442 235 N N 0.994 119.695 118.700 0.002 0.000 3.243 235 N HA 0.321 5.286 4.740 0.375 0.000 0.280 235 N C -0.089 175.428 175.510 0.012 0.000 1.545 235 N CA -0.619 52.436 53.050 0.008 0.000 0.854 235 N CB 0.269 38.760 38.487 0.007 0.000 1.612 235 N HN 0.328 nan 8.380 nan 0.000 0.577 236 D N -0.498 119.911 120.400 0.014 0.000 2.265 236 D HA -0.103 4.762 4.640 0.375 0.000 0.208 236 D C 0.453 176.765 176.300 0.021 0.000 0.977 236 D CA 1.472 55.482 54.000 0.017 0.000 0.871 236 D CB 0.095 40.905 40.800 0.017 0.000 0.925 236 D HN 0.606 nan 8.370 nan 0.000 0.485 237 E N -0.908 119.305 120.200 0.022 0.000 2.201 237 E HA -0.013 4.562 4.350 0.375 0.000 0.193 237 E C 2.064 178.685 176.600 0.036 0.000 0.957 237 E CA 0.863 57.282 56.400 0.032 0.000 0.858 237 E CB -0.043 29.678 29.700 0.034 0.000 0.816 237 E HN 0.293 nan 8.360 nan 0.000 0.475 238 T N -1.480 113.083 114.554 0.016 0.000 3.081 238 T HA 0.091 4.666 4.350 0.375 0.000 0.255 238 T C 1.111 175.809 174.700 -0.003 0.000 1.113 238 T CA -0.313 61.784 62.100 -0.005 0.000 1.082 238 T CB -0.006 68.831 68.868 -0.053 0.000 0.939 238 T HN -0.117 nan 8.240 nan 0.000 0.506 239 R N 1.563 122.069 120.500 0.009 0.000 2.585 239 R HA 0.124 4.689 4.340 0.375 0.000 0.275 239 R C 0.046 176.360 176.300 0.024 0.000 1.018 239 R CA 0.649 56.757 56.100 0.014 0.000 1.072 239 R CB -0.323 29.988 30.300 0.017 0.000 0.953 239 R HN 0.305 nan 8.270 nan 0.000 0.419 240 S N 2.954 118.669 115.700 0.025 0.000 3.521 240 S HA -0.196 4.499 4.470 0.375 0.000 0.362 240 S C 0.802 175.430 174.600 0.046 0.000 1.044 240 S CA 0.786 59.004 58.200 0.030 0.000 1.091 240 S CB -1.097 62.116 63.200 0.022 0.000 0.908 240 S HN 0.763 nan 8.310 nan 0.000 0.473 241 I N -0.107 120.503 120.570 0.066 0.000 3.059 241 I HA 0.162 4.557 4.170 0.375 0.000 0.270 241 I C 0.413 176.633 176.117 0.171 0.000 1.238 241 I CA 0.970 62.348 61.300 0.129 0.000 1.478 241 I CB 0.252 38.339 38.000 0.145 0.000 1.097 241 I HN 0.353 nan 8.210 nan 0.000 0.455 242 I N 1.098 121.744 120.570 0.127 0.000 2.362 242 I HA 0.168 4.563 4.170 0.375 0.000 0.289 242 I C 0.361 176.451 176.117 -0.045 0.000 0.994 242 I CA -0.449 60.897 61.300 0.077 0.000 1.158 242 I CB 1.553 39.685 38.000 0.222 0.000 1.315 242 I HN 0.068 nan 8.210 nan 0.000 0.451 243 T N 2.156 116.626 114.554 -0.139 0.000 2.937 243 T HA 0.324 4.899 4.350 0.375 0.000 0.283 243 T C 1.377 175.971 174.700 -0.177 0.000 1.012 243 T CA -0.623 61.399 62.100 -0.129 0.000 0.997 243 T CB 1.698 70.500 68.868 -0.111 0.000 1.136 243 T HN 0.337 nan 8.240 nan 0.000 0.551 244 V N -0.336 119.499 119.914 -0.132 0.000 2.392 244 V HA -0.024 4.321 4.120 0.375 0.000 0.249 244 V C 2.998 179.001 176.094 -0.152 0.000 1.059 244 V CA 1.842 64.063 62.300 -0.132 0.000 1.051 244 V CB -2.125 29.644 31.823 -0.090 0.000 0.658 244 V HN 1.023 nan 8.190 nan 0.000 0.455 245 A N 0.371 123.100 122.820 -0.152 0.000 1.969 245 A HA -0.180 4.364 4.320 0.375 0.000 0.218 245 A C 1.985 179.432 177.584 -0.228 0.000 1.169 245 A CA 1.735 53.679 52.037 -0.154 0.000 0.635 245 A CB -0.678 18.246 19.000 -0.126 0.000 0.810 245 A HN 0.585 nan 8.150 nan 0.000 0.445 246 D N 0.254 120.439 120.400 -0.359 0.000 2.097 246 D HA -0.126 4.739 4.640 0.375 0.000 0.195 246 D C 1.944 177.939 176.300 -0.509 0.000 0.989 246 D CA 1.206 54.791 54.000 -0.692 0.000 0.827 246 D CB -0.326 39.786 40.800 -1.146 0.000 0.966 246 D HN 0.452 nan 8.370 nan 0.000 0.456 247 L N 0.768 121.792 121.223 -0.331 0.000 2.093 247 L HA -0.111 4.454 4.340 0.375 0.000 0.208 247 L C 2.486 179.312 176.870 -0.074 0.000 1.085 247 L CA 1.438 56.184 54.840 -0.156 0.000 0.755 247 L CB -0.564 41.353 42.059 -0.237 0.000 0.904 247 L HN 0.126 nan 8.230 nan 0.000 0.435 248 T N -3.799 110.696 114.554 -0.099 0.000 3.148 248 T HA -0.035 4.540 4.350 0.375 0.000 0.253 248 T C 1.778 176.450 174.700 -0.046 0.000 1.134 248 T CA 0.143 62.204 62.100 -0.065 0.000 1.051 248 T CB -0.155 68.671 68.868 -0.070 0.000 0.959 248 T HN 0.236 nan 8.240 nan 0.000 0.525 249 R N -0.001 120.472 120.500 -0.044 0.000 2.236 249 R HA 0.274 4.839 4.340 0.375 0.000 0.208 249 R C 0.774 177.103 176.300 0.049 0.000 1.036 249 R CA 0.256 56.352 56.100 -0.006 0.000 1.001 249 R CB -0.237 30.053 30.300 -0.017 0.000 0.896 249 R HN 0.463 nan 8.270 nan 0.000 0.464 250 M N 1.272 120.922 119.600 0.084 0.000 2.245 250 M HA 0.074 4.778 4.480 0.375 0.000 0.330 250 M C 0.233 176.554 176.300 0.035 0.000 1.098 250 M CA 0.499 55.855 55.300 0.093 0.000 1.172 250 M CB 0.566 33.244 32.600 0.129 0.000 1.467 250 M HN -0.143 nan 8.290 nan 0.000 0.454 251 K N 1.967 122.385 120.400 0.030 0.000 2.355 251 K HA 0.090 4.635 4.320 0.375 0.000 0.270 251 K C -1.781 174.806 176.600 -0.023 0.000 1.003 251 K CA -1.294 54.995 56.287 0.003 0.000 0.957 251 K CB -0.036 32.472 32.500 0.013 0.000 0.939 251 K HN 0.303 nan 8.250 nan 0.000 0.482 252 P HA -0.142 nan 4.420 nan 0.000 0.225 252 P C 0.774 177.919 177.300 -0.257 0.000 1.148 252 P CA 1.158 64.167 63.100 -0.152 0.000 0.779 252 P CB 0.075 31.678 31.700 -0.161 0.000 0.780 253 T N -4.695 109.790 114.554 -0.115 0.000 3.060 253 T HA 0.416 4.991 4.350 0.375 0.000 0.249 253 T C 0.913 175.745 174.700 0.220 0.000 1.079 253 T CA -0.202 61.921 62.100 0.039 0.000 1.013 253 T CB -0.338 68.598 68.868 0.115 0.000 0.975 253 T HN -0.007 nan 8.240 nan 0.000 0.518 254 A N 1.508 124.399 122.820 0.119 0.000 2.351 254 A HA 0.673 5.218 4.320 0.375 0.000 0.257 254 A C -0.323 177.362 177.584 0.169 0.000 1.087 254 A CA -0.686 51.427 52.037 0.127 0.000 0.798 254 A CB 0.211 19.264 19.000 0.089 0.000 1.033 254 A HN 0.498 nan 8.150 nan 0.000 0.488 255 L N 1.556 122.854 121.223 0.126 0.000 2.313 255 L HA 0.690 5.255 4.340 0.375 0.000 0.283 255 L C -1.048 175.903 176.870 0.134 0.000 1.013 255 L CA -0.419 54.487 54.840 0.110 0.000 0.816 255 L CB 1.082 43.150 42.059 0.015 0.000 1.236 255 L HN 0.572 nan 8.230 nan 0.000 0.419 256 F N 5.993 125.951 119.950 0.013 0.000 2.415 256 F HA 0.706 5.459 4.527 0.377 0.000 0.348 256 F C -0.928 174.859 175.800 -0.021 0.000 1.119 256 F CA -0.545 57.459 58.000 0.007 0.000 1.069 256 F CB 1.312 40.344 39.000 0.053 0.000 1.124 256 F HN 0.251 nan 8.300 nan 0.000 0.472 257 V N 5.560 125.083 119.914 -0.652 0.000 2.495 257 V HA 0.409 4.754 4.120 0.375 0.000 0.298 257 V C -0.883 174.736 176.094 -0.792 0.000 1.031 257 V CA -0.826 61.148 62.300 -0.543 0.000 0.871 257 V CB 1.622 33.266 31.823 -0.297 0.000 0.988 257 V HN 0.737 nan 8.190 nan 0.000 0.432 258 N N 2.271 120.641 118.700 -0.551 0.000 2.549 258 N HA 0.326 5.291 4.740 0.375 0.000 0.281 258 N C 0.316 175.637 175.510 -0.315 0.000 1.084 258 N CA 0.020 52.800 53.050 -0.450 0.000 0.862 258 N CB 2.031 40.324 38.487 -0.324 0.000 1.333 258 N HN 0.765 nan 8.380 nan 0.000 0.523 259 T N -1.196 113.194 114.554 -0.274 0.000 3.044 259 T HA 0.252 4.827 4.350 0.375 0.000 0.260 259 T C 0.900 175.527 174.700 -0.122 0.000 1.019 259 T CA 0.057 62.051 62.100 -0.176 0.000 0.921 259 T CB 0.146 68.971 68.868 -0.072 0.000 1.053 259 T HN 0.151 nan 8.240 nan 0.000 0.533 260 S N 1.513 117.119 115.700 -0.157 0.000 2.310 260 S HA 0.393 5.087 4.470 0.375 0.000 0.176 260 S C 0.428 174.977 174.600 -0.085 0.000 1.002 260 S CA -0.001 58.155 58.200 -0.074 0.000 1.105 260 S CB 0.061 63.199 63.200 -0.103 0.000 0.852 260 S HN 0.299 nan 8.310 nan 0.000 0.475 261 R N -0.278 120.162 120.500 -0.100 0.000 2.621 261 R HA 0.577 5.142 4.340 0.375 0.000 0.284 261 R C 0.481 176.728 176.300 -0.088 0.000 0.998 261 R CA -0.219 55.828 56.100 -0.089 0.000 0.895 261 R CB 1.188 31.467 30.300 -0.036 0.000 1.195 261 R HN 0.373 nan 8.270 nan 0.000 0.450 262 A N 1.977 124.740 122.820 -0.096 0.000 1.940 262 A HA -0.179 4.366 4.320 0.375 0.000 0.219 262 A C 1.183 178.768 177.584 0.003 0.000 1.176 262 A CA 1.649 53.653 52.037 -0.056 0.000 0.631 262 A CB -0.117 18.863 19.000 -0.033 0.000 0.814 262 A HN 0.721 nan 8.150 nan 0.000 0.446 263 E N -0.068 120.135 120.200 0.005 0.000 2.511 263 E HA 0.075 4.650 4.350 0.375 0.000 0.196 263 E C 1.506 178.115 176.600 0.016 0.000 1.066 263 E CA 0.108 56.519 56.400 0.019 0.000 0.871 263 E CB -0.258 29.455 29.700 0.022 0.000 0.863 263 E HN 0.674 nan 8.360 nan 0.000 0.520 264 L N -0.161 121.066 121.223 0.007 0.000 2.275 264 L HA -0.021 4.543 4.340 0.375 0.000 0.215 264 L C 0.382 177.282 176.870 0.050 0.000 1.119 264 L CA 0.339 55.183 54.840 0.007 0.000 0.790 264 L CB -0.063 41.978 42.059 -0.029 0.000 0.919 264 L HN -0.041 nan 8.230 nan 0.000 0.443 265 V N -0.069 119.884 119.914 0.064 0.000 2.483 265 V HA 0.144 4.489 4.120 0.375 0.000 0.295 265 V C 0.232 176.345 176.094 0.033 0.000 1.035 265 V CA -1.023 61.316 62.300 0.064 0.000 0.896 265 V CB 1.564 33.441 31.823 0.091 0.000 0.986 265 V HN 0.120 nan 8.190 nan 0.000 0.447 266 E N 2.565 122.772 120.200 0.011 0.000 2.452 266 E HA 0.031 4.606 4.350 0.375 0.000 0.261 266 E C 0.190 176.794 176.600 0.008 0.000 0.987 266 E CA 0.071 56.474 56.400 0.004 0.000 0.926 266 E CB 0.776 30.469 29.700 -0.012 0.000 0.934 266 E HN 0.674 nan 8.360 nan 0.000 0.452 267 E N 2.548 122.757 120.200 0.015 0.000 2.502 267 E HA -0.188 4.387 4.350 0.375 0.000 0.261 267 E C -0.076 176.529 176.600 0.009 0.000 0.974 267 E CA 0.639 57.053 56.400 0.022 0.000 0.936 267 E CB 0.109 29.822 29.700 0.023 0.000 0.926 267 E HN 0.624 nan 8.360 nan 0.000 0.459 268 N N 1.486 120.194 118.700 0.014 0.000 2.900 268 N HA -0.269 4.696 4.740 0.375 0.000 0.240 268 N C 0.997 176.500 175.510 -0.012 0.000 0.953 268 N CA 0.573 53.622 53.050 -0.001 0.000 0.950 268 N CB -0.865 37.614 38.487 -0.013 0.000 1.102 268 N HN 0.656 nan 8.380 nan 0.000 0.593 269 G N 0.221 109.011 108.800 -0.017 0.000 2.418 269 G HA2 -0.252 3.933 3.960 0.375 0.000 0.217 269 G HA3 -0.252 3.933 3.960 0.375 0.000 0.217 269 G C 1.279 176.143 174.900 -0.060 0.000 1.158 269 G CA 1.259 46.332 45.100 -0.046 0.000 0.771 269 G HN 0.320 nan 8.290 nan 0.000 0.545 270 M N 0.393 119.970 119.600 -0.037 0.000 2.099 270 M HA 0.066 4.771 4.480 0.375 0.000 0.262 270 M C 2.507 178.806 176.300 -0.002 0.000 1.067 270 M CA 1.153 56.433 55.300 -0.034 0.000 1.124 270 M CB -0.358 32.263 32.600 0.034 0.000 1.353 270 M HN 0.007 nan 8.290 nan 0.000 0.410 271 V N 0.052 119.977 119.914 0.018 0.000 2.255 271 V HA -0.332 4.013 4.120 0.375 0.000 0.247 271 V C 2.253 178.342 176.094 -0.008 0.000 1.051 271 V CA 2.439 64.747 62.300 0.014 0.000 1.018 271 V CB -1.405 30.420 31.823 0.003 0.000 0.641 271 V HN 0.584 nan 8.190 nan 0.000 0.445 272 T N 0.363 114.904 114.554 -0.022 0.000 2.652 272 T HA -0.232 4.343 4.350 0.375 0.000 0.267 272 T C 2.057 176.734 174.700 -0.038 0.000 1.039 272 T CA 1.866 63.948 62.100 -0.031 0.000 1.153 272 T CB -0.577 68.269 68.868 -0.037 0.000 0.863 272 T HN 0.593 nan 8.240 nan 0.000 0.428 273 A N 1.272 124.062 122.820 -0.050 0.000 1.865 273 A HA -0.056 4.489 4.320 0.375 0.000 0.217 273 A C 2.371 179.931 177.584 -0.039 0.000 1.191 273 A CA 1.471 53.473 52.037 -0.059 0.000 0.623 273 A CB -1.026 17.918 19.000 -0.093 0.000 0.826 273 A HN 0.481 nan 8.150 nan 0.000 0.444 274 L N -0.340 120.870 121.223 -0.021 0.000 2.042 274 L HA -0.214 4.351 4.340 0.375 0.000 0.210 274 L C 2.162 179.027 176.870 -0.009 0.000 1.076 274 L CA 1.263 56.103 54.840 -0.001 0.000 0.749 274 L CB -0.660 41.417 42.059 0.029 0.000 0.893 274 L HN 0.384 nan 8.230 nan 0.000 0.432 275 N N 0.236 118.928 118.700 -0.012 0.000 2.364 275 N HA -0.132 4.833 4.740 0.375 0.000 0.183 275 N C 1.455 176.949 175.510 -0.027 0.000 1.022 275 N CA 0.981 54.021 53.050 -0.017 0.000 0.883 275 N CB -0.080 38.397 38.487 -0.017 0.000 0.965 275 N HN 0.338 nan 8.380 nan 0.000 0.438 276 R N -0.398 120.081 120.500 -0.033 0.000 2.388 276 R HA 0.147 4.712 4.340 0.375 0.000 0.247 276 R C 0.736 177.007 176.300 -0.049 0.000 0.931 276 R CA 0.310 56.386 56.100 -0.040 0.000 1.082 276 R CB 0.288 30.563 30.300 -0.043 0.000 1.135 276 R HN 0.137 nan 8.270 nan 0.000 0.525 277 G N 1.969 110.738 108.800 -0.051 0.000 2.162 277 G HA2 -0.324 3.861 3.960 0.375 0.000 0.260 277 G HA3 -0.324 3.861 3.960 0.375 0.000 0.260 277 G C 0.037 174.888 174.900 -0.082 0.000 0.976 277 G CA 0.093 45.148 45.100 -0.076 0.000 0.655 277 G HN 0.329 nan 8.290 nan 0.000 0.533 278 R N 0.511 120.977 120.500 -0.056 0.000 2.539 278 R HA 0.348 4.913 4.340 0.375 0.000 0.295 278 R C -2.800 173.483 176.300 -0.029 0.000 1.138 278 R CA -1.714 54.361 56.100 -0.043 0.000 0.936 278 R CB 2.727 33.001 30.300 -0.044 0.000 1.182 278 R HN 0.155 nan 8.270 nan 0.000 0.459 279 P HA 0.011 nan 4.420 nan 0.000 0.273 279 P C 0.464 177.778 177.300 0.022 0.000 1.250 279 P CA -0.056 63.068 63.100 0.040 0.000 0.793 279 P CB 0.881 32.650 31.700 0.115 0.000 1.011 280 G N -0.146 108.666 108.800 0.021 0.000 2.421 280 G HA2 -0.003 4.182 3.960 0.375 0.000 0.217 280 G HA3 -0.003 4.182 3.960 0.375 0.000 0.217 280 G C 0.623 175.664 174.900 0.235 0.000 1.143 280 G CA 0.563 45.638 45.100 -0.042 0.000 0.784 280 G HN 0.505 nan 8.290 nan 0.000 0.541 281 M N -0.783 118.975 119.600 0.263 0.000 2.569 281 M HA 0.641 5.346 4.480 0.375 0.000 0.279 281 M C -1.938 174.462 176.300 0.168 0.000 1.253 281 M CA -0.707 54.723 55.300 0.217 0.000 0.867 281 M CB 2.387 35.101 32.600 0.190 0.000 1.727 281 M HN 0.062 nan 8.290 nan 0.000 0.467 282 A N 1.803 124.705 122.820 0.136 0.000 2.498 282 A HA 0.980 5.525 4.320 0.375 0.000 0.298 282 A C -1.688 175.935 177.584 0.066 0.000 1.075 282 A CA -0.497 51.629 52.037 0.149 0.000 0.714 282 A CB 1.776 20.910 19.000 0.223 0.000 1.299 282 A HN 1.028 nan 8.150 nan 0.000 0.407 283 A N 1.299 124.124 122.820 0.008 0.000 2.357 283 A HA 0.740 5.285 4.320 0.375 0.000 0.295 283 A C -1.230 176.298 177.584 -0.094 0.000 1.121 283 A CA -0.177 51.833 52.037 -0.045 0.000 0.742 283 A CB 0.376 19.324 19.000 -0.087 0.000 1.181 283 A HN 0.738 nan 8.150 nan 0.000 0.454 284 I N 1.741 122.262 120.570 -0.082 0.000 2.499 284 I HA 0.341 4.736 4.170 0.375 0.000 0.288 284 I C 0.164 176.114 176.117 -0.278 0.000 1.048 284 I CA 0.039 61.219 61.300 -0.200 0.000 1.062 284 I CB 2.427 40.321 38.000 -0.178 0.000 1.238 284 I HN 0.757 nan 8.210 nan 0.000 0.426 285 D N 4.403 124.589 120.400 -0.356 0.000 2.407 285 D HA 0.170 5.035 4.640 0.375 0.000 0.208 285 D C -0.422 175.555 176.300 -0.538 0.000 1.083 285 D CA 0.420 54.247 54.000 -0.289 0.000 0.844 285 D CB 0.685 41.398 40.800 -0.145 0.000 0.967 285 D HN 0.184 nan 8.370 nan 0.000 0.506 286 V N -1.690 117.687 119.914 -0.896 0.000 2.789 286 V HA 0.737 5.082 4.120 0.375 0.000 0.311 286 V C -0.920 174.555 176.094 -1.032 0.000 1.073 286 V CA -0.985 60.808 62.300 -0.845 0.000 0.921 286 V CB 1.424 32.897 31.823 -0.584 0.000 1.009 286 V HN -0.127 nan 8.190 nan 0.000 0.426 287 F N 0.380 120.269 119.950 -0.102 0.000 2.613 287 F HA 0.630 5.382 4.527 0.376 0.000 0.314 287 F C 1.296 177.102 175.800 0.010 0.000 1.075 287 F CA -0.861 57.115 58.000 -0.041 0.000 0.945 287 F CB 1.909 40.849 39.000 -0.100 0.000 1.310 287 F HN 0.511 nan 8.300 nan 0.000 0.467 288 E N -0.032 120.309 120.200 0.235 0.000 2.077 288 E HA -0.069 4.506 4.350 0.375 0.000 0.193 288 E C 0.043 176.732 176.600 0.148 0.000 0.989 288 E CA 1.315 57.808 56.400 0.156 0.000 0.800 288 E CB -0.125 29.664 29.700 0.149 0.000 0.746 288 E HN 0.448 nan 8.360 nan 0.000 0.452 289 T N 1.686 116.344 114.554 0.173 0.000 2.847 289 T HA 0.372 4.947 4.350 0.375 0.000 0.291 289 T C -0.644 174.131 174.700 0.125 0.000 0.998 289 T CA -0.473 61.705 62.100 0.130 0.000 0.967 289 T CB 1.696 70.628 68.868 0.106 0.000 0.954 289 T HN -0.072 nan 8.240 nan 0.000 0.441 290 E N 3.068 123.345 120.200 0.128 0.000 2.238 290 E HA 0.460 5.035 4.350 0.375 0.000 0.267 290 E C -2.447 174.212 176.600 0.098 0.000 0.887 290 E CA -2.202 54.266 56.400 0.114 0.000 0.769 290 E CB 1.615 31.434 29.700 0.199 0.000 1.187 290 E HN 0.326 nan 8.360 nan 0.000 0.416 291 P HA 0.041 nan 4.420 nan 0.000 0.269 291 P C -0.396 176.863 177.300 -0.068 0.000 1.215 291 P CA -0.044 63.025 63.100 -0.052 0.000 0.780 291 P CB 0.362 32.009 31.700 -0.088 0.000 0.898 292 I N -1.092 119.373 120.570 -0.174 0.000 2.934 292 I HA 0.391 4.786 4.170 0.375 0.000 0.315 292 I C -0.231 175.811 176.117 -0.124 0.000 0.997 292 I CA -0.915 60.267 61.300 -0.197 0.000 1.184 292 I CB 0.412 38.105 38.000 -0.511 0.000 1.400 292 I HN -0.008 nan 8.210 nan 0.000 0.549 293 L N 2.050 123.241 121.223 -0.054 0.000 2.375 293 L HA 0.233 4.798 4.340 0.375 0.000 0.268 293 L C 1.302 178.154 176.870 -0.030 0.000 1.058 293 L CA 0.051 54.873 54.840 -0.030 0.000 0.803 293 L CB 1.187 43.247 42.059 0.002 0.000 1.212 293 L HN 0.880 nan 8.230 nan 0.000 0.451 294 Q N 1.301 121.084 119.800 -0.028 0.000 2.226 294 Q HA -0.113 4.452 4.340 0.375 0.000 0.204 294 Q C 1.307 177.305 176.000 -0.002 0.000 0.975 294 Q CA 1.600 57.388 55.803 -0.026 0.000 0.866 294 Q CB 0.118 28.843 28.738 -0.021 0.000 0.915 294 Q HN 0.943 nan 8.270 nan 0.000 0.440 295 G N -0.584 108.220 108.800 0.007 0.000 3.181 295 G HA2 -0.105 4.080 3.960 0.375 0.000 0.219 295 G HA3 -0.105 4.080 3.960 0.375 0.000 0.219 295 G C 0.021 174.930 174.900 0.015 0.000 1.182 295 G CA -0.396 44.707 45.100 0.006 0.000 0.791 295 G HN 0.354 nan 8.290 nan 0.000 0.537 296 H N 0.969 120.002 119.070 -0.063 0.000 3.001 296 H HA 0.010 4.791 4.556 0.375 0.000 0.334 296 H C 1.425 176.731 175.328 -0.037 0.000 1.034 296 H CA 0.989 56.998 56.048 -0.064 0.000 1.420 296 H CB 1.060 30.744 29.762 -0.130 0.000 1.405 296 H HN 0.064 nan 8.280 nan 0.000 0.593 297 T N 5.600 119.962 114.554 -0.320 0.000 2.652 297 T HA -0.151 4.424 4.350 0.375 0.000 0.267 297 T C 2.470 177.204 174.700 0.056 0.000 1.039 297 T CA 1.240 63.267 62.100 -0.122 0.000 1.153 297 T CB -0.062 68.704 68.868 -0.168 0.000 0.863 297 T HN 0.539 nan 8.240 nan 0.000 0.428 298 L N 0.146 121.504 121.223 0.225 0.000 2.083 298 L HA -0.056 4.509 4.340 0.375 0.000 0.209 298 L C 2.466 179.460 176.870 0.207 0.000 1.083 298 L CA 0.728 55.733 54.840 0.275 0.000 0.752 298 L CB -0.465 41.848 42.059 0.423 0.000 0.899 298 L HN 0.211 nan 8.230 nan 0.000 0.433 299 L N -0.289 121.065 121.223 0.218 0.000 2.191 299 L HA -0.150 4.415 4.340 0.375 0.000 0.212 299 L C 2.642 179.542 176.870 0.049 0.000 1.103 299 L CA 1.554 56.439 54.840 0.075 0.000 0.769 299 L CB -0.518 41.543 42.059 0.003 0.000 0.908 299 L HN 0.122 nan 8.230 nan 0.000 0.438 300 R N -1.006 119.527 120.500 0.054 0.000 2.193 300 R HA 0.070 4.635 4.340 0.375 0.000 0.213 300 R C 0.576 176.890 176.300 0.023 0.000 1.055 300 R CA 0.245 56.360 56.100 0.025 0.000 0.995 300 R CB -0.443 29.865 30.300 0.014 0.000 0.893 300 R HN 0.373 nan 8.270 nan 0.000 0.459 301 M N 1.584 121.208 119.600 0.040 0.000 2.217 301 M HA 0.011 4.716 4.480 0.375 0.000 0.354 301 M C 1.463 177.780 176.300 0.029 0.000 1.225 301 M CA 0.212 55.534 55.300 0.037 0.000 1.137 301 M CB 1.004 33.637 32.600 0.054 0.000 1.576 301 M HN 0.110 nan 8.290 nan 0.000 0.461 302 E N 1.764 121.975 120.200 0.018 0.000 2.274 302 E HA -0.171 4.404 4.350 0.375 0.000 0.194 302 E C 0.605 177.214 176.600 0.015 0.000 0.996 302 E CA 1.059 57.462 56.400 0.004 0.000 0.840 302 E CB -0.177 29.520 29.700 -0.006 0.000 0.772 302 E HN 0.733 nan 8.360 nan 0.000 0.491 303 N N 0.766 119.493 118.700 0.045 0.000 2.320 303 N HA 0.045 5.010 4.740 0.375 0.000 0.237 303 N C -1.145 174.410 175.510 0.075 0.000 1.129 303 N CA -0.448 52.646 53.050 0.073 0.000 0.854 303 N CB 0.247 38.811 38.487 0.129 0.000 1.083 303 N HN 0.102 nan 8.380 nan 0.000 0.504 304 C N 1.149 120.487 119.300 0.062 0.000 2.381 304 C HA 0.553 5.238 4.460 0.375 0.000 0.328 304 C C -0.380 174.644 174.990 0.056 0.000 1.190 304 C CA -1.043 58.020 59.018 0.076 0.000 1.369 304 C CB -0.393 27.413 27.740 0.110 0.000 2.029 304 C HN 0.378 nan 8.230 nan 0.000 0.448 305 I N 5.528 126.121 120.570 0.038 0.000 2.312 305 I HA 0.294 4.689 4.170 0.375 0.000 0.291 305 I C -0.060 176.091 176.117 0.057 0.000 1.031 305 I CA 0.064 61.378 61.300 0.023 0.000 1.293 305 I CB 0.636 38.627 38.000 -0.015 0.000 1.403 305 I HN 0.574 nan 8.210 nan 0.000 0.484 306 C N 4.701 124.054 119.300 0.089 0.000 2.298 306 C HA 0.522 5.207 4.460 0.375 0.000 0.323 306 C C 0.677 175.754 174.990 0.146 0.000 1.284 306 C CA -0.558 58.575 59.018 0.191 0.000 1.577 306 C CB 0.729 28.609 27.740 0.233 0.000 2.249 306 C HN 0.773 nan 8.230 nan 0.000 0.497 307 T N 0.683 115.333 114.554 0.160 0.000 2.895 307 T HA 0.556 5.131 4.350 0.375 0.000 0.283 307 T C -2.631 172.199 174.700 0.218 0.000 1.014 307 T CA -1.898 60.272 62.100 0.117 0.000 1.037 307 T CB 1.648 70.548 68.868 0.054 0.000 1.006 307 T HN 0.455 nan 8.240 nan 0.000 0.468 308 P HA 0.169 nan 4.420 nan 0.000 0.220 308 P C 0.011 177.449 177.300 0.231 0.000 1.806 308 P CA 0.003 63.202 63.100 0.165 0.000 0.976 308 P CB -1.234 30.472 31.700 0.009 0.000 1.952 309 H N 1.573 120.728 119.070 0.142 0.000 2.604 309 H HA -0.147 4.634 4.556 0.375 0.000 0.321 309 H C 0.662 176.053 175.328 0.104 0.000 1.132 309 H CA -0.232 55.880 56.048 0.107 0.000 1.129 309 H CB -0.755 29.085 29.762 0.130 0.000 1.526 309 H HN 0.412 nan 8.280 nan 0.000 0.415 310 I N -3.009 117.693 120.570 0.220 0.000 3.883 310 I HA 0.241 4.636 4.170 0.375 0.000 0.326 310 I C 2.176 178.344 176.117 0.084 0.000 1.283 310 I CA 0.424 61.794 61.300 0.116 0.000 1.161 310 I CB 0.183 38.212 38.000 0.048 0.000 1.012 310 I HN 0.316 nan 8.210 nan 0.000 0.421 311 G N 1.708 110.592 108.800 0.141 0.000 2.505 311 G HA2 -0.287 3.898 3.960 0.375 0.000 0.220 311 G HA3 -0.287 3.898 3.960 0.375 0.000 0.220 311 G C 1.179 175.941 174.900 -0.230 0.000 1.145 311 G CA 1.201 46.282 45.100 -0.032 0.000 0.761 311 G HN 0.578 nan 8.290 nan 0.000 0.571 312 Y N -0.692 119.608 120.300 0.001 0.000 2.467 312 Y HA 0.346 5.123 4.550 0.379 0.000 0.250 312 Y C 0.799 176.644 175.900 -0.092 0.000 1.155 312 Y CA -0.540 57.503 58.100 -0.094 0.000 1.249 312 Y CB 0.922 39.287 38.460 -0.159 0.000 1.146 312 Y HN -0.073 nan 8.280 nan 0.000 0.524 313 V N 2.397 122.321 119.914 0.017 0.000 2.313 313 V HA 0.179 4.524 4.120 0.375 0.000 0.252 313 V C 0.009 175.926 176.094 -0.294 0.000 1.112 313 V CA 0.052 62.228 62.300 -0.206 0.000 0.984 313 V CB 0.029 31.793 31.823 -0.097 0.000 1.157 313 V HN 0.161 nan 8.190 nan 0.000 0.493 314 E N 3.567 123.539 120.200 -0.380 0.000 2.375 314 E HA 0.286 4.861 4.350 0.375 0.000 0.280 314 E C 0.472 176.966 176.600 -0.177 0.000 0.972 314 E CA -0.727 55.543 56.400 -0.217 0.000 0.782 314 E CB 2.035 31.667 29.700 -0.113 0.000 1.229 314 E HN 0.341 nan 8.360 nan 0.000 0.439 315 R N 1.877 122.317 120.500 -0.100 0.000 2.094 315 R HA -0.165 4.400 4.340 0.375 0.000 0.239 315 R C 1.419 177.762 176.300 0.071 0.000 1.137 315 R CA 2.373 58.465 56.100 -0.014 0.000 0.943 315 R CB 0.086 30.381 30.300 -0.008 0.000 0.850 315 R HN 0.555 nan 8.270 nan 0.000 0.433 316 E N -0.429 119.807 120.200 0.060 0.000 2.106 316 E HA -0.147 4.428 4.350 0.375 0.000 0.192 316 E C 1.997 178.686 176.600 0.148 0.000 0.984 316 E CA 1.129 57.586 56.400 0.095 0.000 0.806 316 E CB -0.103 29.638 29.700 0.069 0.000 0.750 316 E HN 0.247 nan 8.360 nan 0.000 0.458 317 S N 0.004 115.781 115.700 0.128 0.000 2.348 317 S HA -0.188 4.506 4.470 0.375 0.000 0.221 317 S C 1.926 176.683 174.600 0.262 0.000 1.033 317 S CA 1.063 59.349 58.200 0.143 0.000 1.010 317 S CB -0.279 62.915 63.200 -0.011 0.000 0.891 317 S HN 0.246 nan 8.310 nan 0.000 0.442 318 Y N 2.256 122.597 120.300 0.069 0.000 2.128 318 Y HA -0.049 4.726 4.550 0.376 0.000 0.284 318 Y C 2.702 178.779 175.900 0.295 0.000 1.154 318 Y CA 1.296 59.546 58.100 0.250 0.000 1.149 318 Y CB -0.854 37.738 38.460 0.220 0.000 0.976 318 Y HN 0.326 nan 8.280 nan 0.000 0.505 319 E N -0.347 120.054 120.200 0.336 0.000 2.070 319 E HA -0.292 4.283 4.350 0.375 0.000 0.197 319 E C 2.366 179.077 176.600 0.186 0.000 1.004 319 E CA 1.566 58.100 56.400 0.224 0.000 0.805 319 E CB -0.638 29.159 29.700 0.162 0.000 0.744 319 E HN 0.517 nan 8.360 nan 0.000 0.451 320 M N -0.407 119.317 119.600 0.207 0.000 2.059 320 M HA -0.210 4.495 4.480 0.375 0.000 0.259 320 M C 2.172 178.546 176.300 0.122 0.000 1.072 320 M CA 1.639 57.041 55.300 0.169 0.000 1.117 320 M CB -0.286 32.442 32.600 0.213 0.000 1.320 320 M HN 0.081 nan 8.290 nan 0.000 0.408 321 Y N -0.625 119.624 120.300 -0.085 0.000 2.145 321 Y HA -0.253 4.521 4.550 0.374 0.000 0.286 321 Y C 2.009 177.611 175.900 -0.497 0.000 1.145 321 Y CA 1.446 59.370 58.100 -0.292 0.000 1.148 321 Y CB -0.279 37.937 38.460 -0.406 0.000 0.981 321 Y HN 0.203 nan 8.280 nan 0.000 0.507 322 F N -0.872 118.959 119.950 -0.200 0.000 2.293 322 F HA -0.006 4.746 4.527 0.374 0.000 0.297 322 F C 2.440 177.775 175.800 -0.775 0.000 1.089 322 F CA 0.998 58.594 58.000 -0.674 0.000 1.377 322 F CB -1.083 37.447 39.000 -0.783 0.000 1.051 322 F HN -0.028 nan 8.300 nan 0.000 0.511 323 G N 0.803 109.507 108.800 -0.159 0.000 2.491 323 G HA2 -0.268 3.917 3.960 0.375 0.000 0.218 323 G HA3 -0.268 3.917 3.960 0.375 0.000 0.218 323 G C 1.797 176.674 174.900 -0.040 0.000 1.180 323 G CA 1.343 46.421 45.100 -0.037 0.000 0.774 323 G HN 0.345 nan 8.290 nan 0.000 0.562 324 I N 1.350 121.869 120.570 -0.086 0.000 2.179 324 I HA -0.171 4.224 4.170 0.375 0.000 0.242 324 I C 3.316 179.392 176.117 -0.067 0.000 1.088 324 I CA 1.020 62.272 61.300 -0.080 0.000 1.357 324 I CB -0.271 37.651 38.000 -0.131 0.000 1.051 324 I HN 0.257 nan 8.210 nan 0.000 0.409 325 A N 0.821 123.558 122.820 -0.138 0.000 1.933 325 A HA -0.188 4.357 4.320 0.375 0.000 0.218 325 A C 2.048 179.736 177.584 0.174 0.000 1.175 325 A CA 1.565 53.572 52.037 -0.051 0.000 0.628 325 A CB -0.719 18.197 19.000 -0.139 0.000 0.814 325 A HN 0.333 nan 8.150 nan 0.000 0.444 326 F N -0.549 119.428 119.950 0.044 0.000 2.206 326 F HA -0.033 4.720 4.527 0.376 0.000 0.298 326 F C 2.488 178.283 175.800 -0.008 0.000 1.090 326 F CA 1.241 59.254 58.000 0.021 0.000 1.323 326 F CB -1.203 37.827 39.000 0.049 0.000 1.028 326 F HN 0.277 nan 8.300 nan 0.000 0.492 327 Q N 0.935 120.849 119.800 0.189 0.000 2.119 327 Q HA -0.148 4.417 4.340 0.375 0.000 0.201 327 Q C 1.871 177.906 176.000 0.059 0.000 0.972 327 Q CA 1.512 57.374 55.803 0.098 0.000 0.847 327 Q CB -0.458 28.319 28.738 0.065 0.000 0.903 327 Q HN 0.157 nan 8.270 nan 0.000 0.433 328 N N -0.046 118.682 118.700 0.048 0.000 2.094 328 N HA -0.154 4.811 4.740 0.375 0.000 0.191 328 N C 1.664 177.187 175.510 0.020 0.000 1.023 328 N CA 1.559 54.623 53.050 0.023 0.000 0.857 328 N CB -0.301 38.191 38.487 0.008 0.000 1.013 328 N HN 0.348 nan 8.380 nan 0.000 0.426 329 I N 0.857 121.445 120.570 0.030 0.000 2.127 329 I HA -0.270 4.125 4.170 0.375 0.000 0.241 329 I C 2.069 178.174 176.117 -0.021 0.000 1.075 329 I CA 0.942 62.234 61.300 -0.013 0.000 1.334 329 I CB -0.361 37.606 38.000 -0.056 0.000 1.040 329 I HN 0.090 nan 8.210 nan 0.000 0.405 330 L N 0.214 121.435 121.223 -0.003 0.000 2.043 330 L HA -0.272 4.293 4.340 0.375 0.000 0.212 330 L C 2.225 179.110 176.870 0.025 0.000 1.075 330 L CA 1.406 56.260 54.840 0.023 0.000 0.752 330 L CB -0.892 41.194 42.059 0.045 0.000 0.891 330 L HN 0.297 nan 8.230 nan 0.000 0.432 331 D N 0.411 120.823 120.400 0.020 0.000 2.117 331 D HA -0.167 4.698 4.640 0.375 0.000 0.197 331 D C 2.135 178.442 176.300 0.010 0.000 0.987 331 D CA 1.632 55.642 54.000 0.015 0.000 0.829 331 D CB -0.153 40.654 40.800 0.012 0.000 0.961 331 D HN 0.551 nan 8.370 nan 0.000 0.460 332 I N -1.932 118.642 120.570 0.006 0.000 2.676 332 I HA -0.075 4.320 4.170 0.375 0.000 0.259 332 I C 1.970 178.091 176.117 0.006 0.000 1.194 332 I CA 0.736 62.038 61.300 0.003 0.000 1.473 332 I CB -0.263 37.736 38.000 -0.002 0.000 1.096 332 I HN -0.106 nan 8.210 nan 0.000 0.443 333 L N 0.607 121.837 121.223 0.011 0.000 2.217 333 L HA -0.063 4.502 4.340 0.375 0.000 0.211 333 L C 2.080 178.962 176.870 0.021 0.000 1.107 333 L CA 0.838 55.691 54.840 0.021 0.000 0.783 333 L CB -0.443 41.641 42.059 0.041 0.000 0.919 333 L HN 0.372 nan 8.230 nan 0.000 0.442 334 Q N -0.349 119.462 119.800 0.018 0.000 2.320 334 Q HA 0.154 4.719 4.340 0.375 0.000 0.201 334 Q C 1.452 177.457 176.000 0.009 0.000 0.910 334 Q CA 0.753 56.564 55.803 0.014 0.000 0.946 334 Q CB 0.837 29.584 28.738 0.015 0.000 1.062 334 Q HN 0.537 nan 8.270 nan 0.000 0.503 335 G N 1.649 110.454 108.800 0.008 0.000 2.194 335 G HA2 -0.264 3.921 3.960 0.375 0.000 0.236 335 G HA3 -0.264 3.921 3.960 0.375 0.000 0.236 335 G C 0.262 175.164 174.900 0.003 0.000 0.987 335 G CA 0.085 45.187 45.100 0.004 0.000 0.635 335 G HN 0.370 nan 8.290 nan 0.000 0.520 336 N N 0.840 119.542 118.700 0.004 0.000 2.405 336 N HA 0.369 5.334 4.740 0.375 0.000 0.260 336 N C 1.033 176.543 175.510 -0.000 0.000 1.152 336 N CA 0.577 53.628 53.050 0.002 0.000 0.948 336 N CB 1.113 39.602 38.487 0.003 0.000 1.111 336 N HN 0.872 nan 8.380 nan 0.000 0.485 337 V N 0.081 119.993 119.914 -0.003 0.000 2.940 337 V HA 0.333 4.678 4.120 0.375 0.000 0.366 337 V C 0.588 176.678 176.094 -0.008 0.000 1.353 337 V CA -0.444 61.853 62.300 -0.005 0.000 1.232 337 V CB 0.364 32.184 31.823 -0.005 0.000 1.278 337 V HN 0.315 nan 8.190 nan 0.000 0.546 338 D N 2.182 122.577 120.400 -0.008 0.000 2.224 338 D HA -0.106 4.759 4.640 0.375 0.000 0.205 338 D C 2.317 178.608 176.300 -0.015 0.000 0.965 338 D CA 1.893 55.886 54.000 -0.011 0.000 0.852 338 D CB 0.227 41.020 40.800 -0.011 0.000 0.947 338 D HN 0.738 nan 8.370 nan 0.000 0.494 339 S N -0.221 115.470 115.700 -0.016 0.000 2.562 339 S HA 0.015 4.710 4.470 0.375 0.000 0.221 339 S C 0.960 175.547 174.600 -0.021 0.000 0.975 339 S CA -0.295 57.892 58.200 -0.022 0.000 0.918 339 S CB -0.106 63.081 63.200 -0.022 0.000 0.772 339 S HN -0.107 nan 8.310 nan 0.000 0.531 340 V N 2.660 122.564 119.914 -0.017 0.000 2.450 340 V HA 0.353 4.698 4.120 0.375 0.000 0.281 340 V C 1.558 177.641 176.094 -0.018 0.000 1.019 340 V CA 0.317 62.608 62.300 -0.016 0.000 1.062 340 V CB -0.041 31.775 31.823 -0.013 0.000 0.979 340 V HN 0.534 nan 8.190 nan 0.000 0.477 341 A N 4.905 127.712 122.820 -0.021 0.000 1.970 341 A HA 0.009 4.554 4.320 0.375 0.000 0.216 341 A C 1.104 178.676 177.584 -0.020 0.000 1.170 341 A CA 0.820 52.843 52.037 -0.023 0.000 0.645 341 A CB -0.176 18.808 19.000 -0.027 0.000 0.816 341 A HN 0.875 nan 8.150 nan 0.000 0.447 342 N N -0.460 118.228 118.700 -0.020 0.000 2.936 342 N HA 0.297 5.262 4.740 0.375 0.000 0.243 342 N C -2.813 172.688 175.510 -0.014 0.000 1.149 342 N CA -2.012 51.027 53.050 -0.017 0.000 0.914 342 N CB 0.828 39.303 38.487 -0.020 0.000 1.179 342 N HN -0.021 nan 8.380 nan 0.000 0.502 343 P HA -0.083 nan 4.420 nan 0.000 0.221 343 P C 1.323 178.617 177.300 -0.009 0.000 1.150 343 P CA 1.318 64.412 63.100 -0.010 0.000 0.800 343 P CB 0.091 31.785 31.700 -0.009 0.000 0.787 344 T N -3.430 111.119 114.554 -0.009 0.000 3.072 344 T HA 0.086 4.661 4.350 0.375 0.000 0.266 344 T C 1.734 176.429 174.700 -0.008 0.000 1.127 344 T CA 0.759 62.855 62.100 -0.008 0.000 1.107 344 T CB -0.914 67.950 68.868 -0.007 0.000 0.910 344 T HN 0.004 nan 8.240 nan 0.000 0.513 345 A N 0.962 123.777 122.820 -0.009 0.000 2.172 345 A HA 0.325 4.870 4.320 0.375 0.000 0.216 345 A C 2.162 179.742 177.584 -0.007 0.000 1.154 345 A CA 0.560 52.591 52.037 -0.009 0.000 0.701 345 A CB -0.683 18.310 19.000 -0.011 0.000 0.789 345 A HN 0.589 nan 8.150 nan 0.000 0.465 346 L N -0.874 120.345 121.223 -0.006 0.000 2.446 346 L HA 0.140 4.705 4.340 0.375 0.000 0.219 346 L C 1.569 178.437 176.870 -0.004 0.000 1.116 346 L CA 0.092 54.929 54.840 -0.005 0.000 0.844 346 L CB -0.304 41.752 42.059 -0.005 0.000 0.970 346 L HN 0.377 nan 8.230 nan 0.000 0.457 347 A N 1.103 123.921 122.820 -0.004 0.000 2.445 347 A HA 0.305 4.850 4.320 0.375 0.000 0.242 347 A C -2.025 175.557 177.584 -0.003 0.000 1.075 347 A CA -1.097 50.938 52.037 -0.004 0.000 0.777 347 A CB -0.594 18.404 19.000 -0.004 0.000 1.013 347 A HN -0.028 nan 8.150 nan 0.000 0.493 348 P HA 0.006 nan 4.420 nan 0.000 0.264 348 P C 0.851 178.150 177.300 -0.002 0.000 1.179 348 P CA 0.853 63.952 63.100 -0.002 0.000 0.763 348 P CB 0.525 32.224 31.700 -0.002 0.000 0.806 349 A N 3.664 126.483 122.820 -0.002 0.000 1.986 349 A HA -0.186 4.359 4.320 0.375 0.000 0.220 349 A C 2.179 179.762 177.584 -0.002 0.000 1.171 349 A CA 1.527 53.562 52.037 -0.002 0.000 0.640 349 A CB -1.239 17.760 19.000 -0.002 0.000 0.811 349 A HN 0.569 nan 8.150 nan 0.000 0.451 350 L N -1.459 119.763 121.223 -0.002 0.000 2.291 350 L HA -0.078 4.487 4.340 0.375 0.000 0.214 350 L C 2.060 178.929 176.870 -0.002 0.000 1.120 350 L CA 0.591 55.430 54.840 -0.001 0.000 0.799 350 L CB -0.209 41.849 42.059 -0.001 0.000 0.925 350 L HN 0.309 nan 8.230 nan 0.000 0.446 351 I N -1.381 119.188 120.570 -0.002 0.000 2.852 351 I HA -0.028 4.367 4.170 0.375 0.000 0.264 351 I C 1.621 177.737 176.117 -0.003 0.000 1.179 351 I CA 0.470 61.768 61.300 -0.002 0.000 1.480 351 I CB -0.110 37.889 38.000 -0.002 0.000 1.111 351 I HN 0.042 nan 8.210 nan 0.000 0.441 352 R N 0.000 120.498 120.500 -0.003 0.000 2.786 352 R HA 0.000 4.565 4.340 0.375 0.000 0.208 352 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 352 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 352 R HN 0.000 nan 8.270 nan 0.000 0.535