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 2x2r_1_C DATA FIRST_RESID 18 DATA SEQUENCE NIQVVVRCRP FNLAERKASA HSIVECDPVR KEVSVRTGGL ADKSSRKTYT DATA SEQUENCE FDMVFGASTK QIDVYRSVVC PILDEVIMGY NCTIFAYGQT GTGKTFTMEG DATA SEQUENCE ERSPNEEYTW EEDPLAGIIP RTLHQIFEKL TDNGTEFSVK VSLLEIYNEE DATA SEQUENCE LFDLLNPSSD VSERLQMFDD PRNKRGVIIK GLEEITVHNK DEVYQILEKG DATA SEQUENCE AAKRTTAATL MNAYSSRSHS VFSVTIHMKE TTIDGEELVK IGKLNLVDLA DATA SEQUENCE GSENXXXXXX XXXXXXXXXX XNQSLLTLGR VITALVERTP HVPYRESKLT DATA SEQUENCE RILQDSLGGR TRTSIIATIS PASLNLEETL STLEYAHRAK NILNKP 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.510 175.510 -0.001 0.000 1.280 18 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 18 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 19 I N 0.572 121.145 120.570 0.004 0.000 2.441 19 I HA 0.121 4.293 4.170 0.003 0.000 0.287 19 I C 0.888 177.023 176.117 0.031 0.000 1.049 19 I CA -0.371 60.944 61.300 0.024 0.000 1.381 19 I CB 0.886 38.898 38.000 0.020 0.000 1.409 19 I HN 0.442 nan 8.210 nan 0.000 0.523 20 Q N 5.917 125.745 119.800 0.045 0.000 2.267 20 Q HA 0.422 4.764 4.340 0.003 0.000 0.255 20 Q C -1.526 174.520 176.000 0.077 0.000 0.923 20 Q CA -0.452 55.386 55.803 0.058 0.000 0.925 20 Q CB 1.380 30.149 28.738 0.053 0.000 1.195 20 Q HN 0.519 nan 8.270 nan 0.000 0.417 21 V N 5.685 125.657 119.914 0.096 0.000 2.444 21 V HA 0.458 4.580 4.120 0.003 0.000 0.294 21 V C -0.385 175.760 176.094 0.086 0.000 1.022 21 V CA -0.654 61.698 62.300 0.088 0.000 0.850 21 V CB 1.497 33.393 31.823 0.122 0.000 0.992 21 V HN 0.693 nan 8.190 nan 0.000 0.426 22 V N 3.833 123.768 119.914 0.035 0.000 2.864 22 V HA 0.869 4.990 4.120 0.003 0.000 0.314 22 V C -0.738 175.306 176.094 -0.085 0.000 1.073 22 V CA -0.679 61.652 62.300 0.052 0.000 0.956 22 V CB 2.242 34.217 31.823 0.253 0.000 1.023 22 V HN 0.450 nan 8.190 nan 0.000 0.435 23 V N 3.856 123.715 119.914 -0.092 0.000 2.555 23 V HA 0.655 4.777 4.120 0.003 0.000 0.302 23 V C -0.040 176.131 176.094 0.129 0.000 1.038 23 V CA -0.623 61.611 62.300 -0.109 0.000 0.887 23 V CB 1.710 33.373 31.823 -0.267 0.000 0.991 23 V HN 1.064 nan 8.190 nan 0.000 0.434 24 R N 3.384 123.949 120.500 0.107 0.000 2.451 24 R HA 0.554 4.895 4.340 0.003 0.000 0.307 24 R C -1.162 175.178 176.300 0.067 0.000 0.965 24 R CA -0.339 55.850 56.100 0.149 0.000 0.865 24 R CB 1.290 31.649 30.300 0.098 0.000 1.174 24 R HN 0.780 nan 8.270 nan 0.000 0.455 25 C N 6.440 125.777 119.300 0.061 0.000 2.285 25 C HA 0.481 4.942 4.460 0.003 0.000 0.335 25 C C 0.591 175.565 174.990 -0.027 0.000 1.267 25 C CA -0.715 58.303 59.018 -0.001 0.000 1.762 25 C CB -0.096 27.634 27.740 -0.017 0.000 2.365 25 C HN 1.018 nan 8.230 nan 0.000 0.527 26 R N 5.796 126.256 120.500 -0.066 0.000 2.649 26 R HA 0.624 4.965 4.340 0.003 0.000 0.270 26 R C -2.720 173.491 176.300 -0.147 0.000 1.105 26 R CA -0.828 55.211 56.100 -0.102 0.000 1.193 26 R CB -0.263 29.959 30.300 -0.130 0.000 1.120 26 R HN 0.421 nan 8.270 nan 0.000 0.561 27 P HA 0.099 nan 4.420 nan 0.000 0.276 27 P C -0.755 176.479 177.300 -0.111 0.000 1.244 27 P CA -0.478 62.546 63.100 -0.126 0.000 0.801 27 P CB 0.330 31.999 31.700 -0.053 0.000 1.006 28 F N 1.349 121.289 119.950 -0.017 0.000 2.642 28 F HA -0.063 4.465 4.527 0.002 0.000 0.371 28 F C 1.638 177.420 175.800 -0.031 0.000 1.120 28 F CA 0.540 58.531 58.000 -0.015 0.000 1.331 28 F CB 0.087 39.088 39.000 0.001 0.000 1.044 28 F HN 0.413 nan 8.300 nan 0.000 0.594 29 N N 2.134 120.954 118.700 0.200 0.000 2.502 29 N HA 0.218 4.960 4.740 0.003 0.000 0.280 29 N C 0.523 176.074 175.510 0.068 0.000 1.223 29 N CA -0.806 52.294 53.050 0.085 0.000 0.966 29 N CB 0.450 38.958 38.487 0.035 0.000 1.203 29 N HN 0.530 nan 8.380 nan 0.000 0.565 30 L N -0.645 120.596 121.223 0.031 0.000 2.013 30 L HA -0.231 4.111 4.340 0.003 0.000 0.212 30 L C 2.152 179.023 176.870 0.002 0.000 1.073 30 L CA 2.482 57.330 54.840 0.013 0.000 0.753 30 L CB -1.170 40.893 42.059 0.007 0.000 0.890 30 L HN 0.855 nan 8.230 nan 0.000 0.432 31 A N -0.464 122.361 122.820 0.007 0.000 1.902 31 A HA -0.234 4.087 4.320 0.003 0.000 0.217 31 A C 2.039 179.618 177.584 -0.009 0.000 1.181 31 A CA 1.671 53.708 52.037 -0.001 0.000 0.623 31 A CB -0.443 18.560 19.000 0.005 0.000 0.818 31 A HN 0.509 nan 8.150 nan 0.000 0.443 32 E N -0.521 119.687 120.200 0.014 0.000 2.110 32 E HA -0.166 4.185 4.350 0.003 0.000 0.193 32 E C 2.316 178.837 176.600 -0.132 0.000 0.988 32 E CA 1.092 57.489 56.400 -0.006 0.000 0.804 32 E CB -0.124 29.668 29.700 0.154 0.000 0.745 32 E HN 0.531 nan 8.360 nan 0.000 0.458 33 R N 0.631 121.060 120.500 -0.118 0.000 2.090 33 R HA -0.072 4.269 4.340 0.003 0.000 0.228 33 R C 2.270 178.509 176.300 -0.101 0.000 1.110 33 R CA 1.081 57.086 56.100 -0.157 0.000 0.973 33 R CB -0.185 30.056 30.300 -0.097 0.000 0.869 33 R HN -0.051 nan 8.270 nan 0.000 0.440 34 K N 1.493 121.856 120.400 -0.062 0.000 2.074 34 K HA -0.134 4.187 4.320 0.003 0.000 0.209 34 K C 1.455 178.021 176.600 -0.056 0.000 1.048 34 K CA 1.870 58.129 56.287 -0.047 0.000 0.926 34 K CB -0.132 32.350 32.500 -0.030 0.000 0.713 34 K HN 0.157 nan 8.250 nan 0.000 0.444 35 A N -0.354 122.425 122.820 -0.067 0.000 2.370 35 A HA 0.235 4.557 4.320 0.003 0.000 0.238 35 A C 0.141 177.662 177.584 -0.104 0.000 1.289 35 A CA 0.404 52.398 52.037 -0.071 0.000 0.885 35 A CB -0.294 18.672 19.000 -0.056 0.000 0.961 35 A HN 0.291 nan 8.150 nan 0.000 0.499 36 S N -1.112 114.517 115.700 -0.119 0.000 3.614 36 S HA -0.189 4.283 4.470 0.003 0.000 0.360 36 S C 0.628 175.121 174.600 -0.178 0.000 1.023 36 S CA 0.366 58.487 58.200 -0.131 0.000 1.114 36 S CB -2.213 60.932 63.200 -0.091 0.000 0.907 36 S HN 1.668 nan 8.310 nan 0.000 0.470 37 A N 1.162 123.842 122.820 -0.234 0.000 2.511 37 A HA 0.433 4.754 4.320 0.003 0.000 0.242 37 A C 0.338 177.855 177.584 -0.112 0.000 1.069 37 A CA 0.299 52.214 52.037 -0.204 0.000 0.763 37 A CB 0.131 19.035 19.000 -0.160 0.000 1.001 37 A HN 0.486 nan 8.150 nan 0.000 0.498 38 H N 0.971 120.025 119.070 -0.027 0.000 2.481 38 H HA 0.455 5.012 4.556 0.003 0.000 0.339 38 H C 0.621 176.122 175.328 0.288 0.000 1.131 38 H CA -0.280 55.812 56.048 0.073 0.000 1.301 38 H CB 1.517 31.314 29.762 0.058 0.000 1.476 38 H HN 0.660 nan 8.280 nan 0.000 0.529 39 S N 1.620 117.620 115.700 0.501 0.000 2.584 39 S HA 0.280 4.751 4.470 0.003 0.000 0.273 39 S C 1.114 175.832 174.600 0.196 0.000 1.311 39 S CA -0.592 57.834 58.200 0.376 0.000 1.034 39 S CB -0.021 63.334 63.200 0.258 0.000 0.939 39 S HN 0.652 nan 8.310 nan 0.000 0.513 40 I N 1.450 122.097 120.570 0.129 0.000 4.225 40 I HA 0.480 4.652 4.170 0.003 0.000 0.327 40 I C -1.034 175.123 176.117 0.067 0.000 1.422 40 I CA -0.498 60.859 61.300 0.095 0.000 1.150 40 I CB 0.734 38.792 38.000 0.096 0.000 1.192 40 I HN 0.231 nan 8.210 nan 0.000 0.440 41 V N 2.085 122.025 119.914 0.044 0.000 2.448 41 V HA 0.529 4.651 4.120 0.003 0.000 0.295 41 V C -0.476 175.633 176.094 0.026 0.000 1.025 41 V CA -0.280 62.040 62.300 0.033 0.000 0.859 41 V CB 1.796 33.620 31.823 0.002 0.000 0.988 41 V HN 0.155 nan 8.190 nan 0.000 0.431 42 E N 2.573 122.798 120.200 0.042 0.000 2.216 42 E HA 0.423 4.775 4.350 0.003 0.000 0.260 42 E C -1.302 175.325 176.600 0.045 0.000 0.880 42 E CA -0.266 56.155 56.400 0.035 0.000 0.765 42 E CB 1.918 31.637 29.700 0.032 0.000 1.174 42 E HN 0.688 nan 8.360 nan 0.000 0.417 43 C N 2.157 121.480 119.300 0.037 0.000 2.341 43 C HA 0.436 4.898 4.460 0.003 0.000 0.338 43 C C 0.191 175.198 174.990 0.029 0.000 1.257 43 C CA -0.681 58.364 59.018 0.045 0.000 1.883 43 C CB 0.594 28.360 27.740 0.043 0.000 2.334 43 C HN 0.570 nan 8.230 nan 0.000 0.524 44 D N 3.073 123.489 120.400 0.026 0.000 2.420 44 D HA 0.313 4.954 4.640 0.003 0.000 0.255 44 D C -1.842 174.452 176.300 -0.010 0.000 1.185 44 D CA -1.779 52.227 54.000 0.009 0.000 0.904 44 D CB 1.556 42.362 40.800 0.010 0.000 1.102 44 D HN 0.123 nan 8.370 nan 0.000 0.534 45 P HA -0.148 nan 4.420 nan 0.000 0.215 45 P C 1.692 178.955 177.300 -0.062 0.000 1.157 45 P CA 0.568 63.618 63.100 -0.083 0.000 0.868 45 P CB 0.473 32.121 31.700 -0.085 0.000 0.788 46 V N 0.148 120.041 119.914 -0.035 0.000 2.255 46 V HA -0.256 3.866 4.120 0.003 0.000 0.247 46 V C 2.323 178.403 176.094 -0.022 0.000 1.051 46 V CA 1.969 64.254 62.300 -0.026 0.000 1.018 46 V CB -1.045 30.769 31.823 -0.015 0.000 0.641 46 V HN 0.085 nan 8.190 nan 0.000 0.445 47 R N -0.374 120.117 120.500 -0.016 0.000 2.307 47 R HA 0.051 4.393 4.340 0.003 0.000 0.199 47 R C 0.599 176.894 176.300 -0.008 0.000 1.000 47 R CA 0.041 56.133 56.100 -0.012 0.000 1.023 47 R CB -0.106 30.189 30.300 -0.010 0.000 0.908 47 R HN 0.500 nan 8.270 nan 0.000 0.473 48 K N 1.032 121.427 120.400 -0.008 0.000 3.077 48 K HA -0.216 4.105 4.320 0.003 0.000 0.264 48 K C -0.911 175.724 176.600 0.057 0.000 1.008 48 K CA 0.898 57.194 56.287 0.015 0.000 0.740 48 K CB -1.217 31.293 32.500 0.016 0.000 1.273 48 K HN 0.380 nan 8.250 nan 0.000 0.477 49 E N 0.005 120.236 120.200 0.053 0.000 2.227 49 E HA 0.473 4.825 4.350 0.003 0.000 0.268 49 E C -0.723 175.951 176.600 0.125 0.000 0.907 49 E CA -1.027 55.414 56.400 0.069 0.000 0.786 49 E CB 2.298 32.010 29.700 0.019 0.000 1.191 49 E HN -0.016 nan 8.360 nan 0.000 0.411 50 V N 1.865 121.896 119.914 0.195 0.000 2.409 50 V HA 0.319 4.441 4.120 0.003 0.000 0.291 50 V C -0.418 175.784 176.094 0.179 0.000 1.020 50 V CA -0.622 61.805 62.300 0.212 0.000 0.848 50 V CB 1.643 33.659 31.823 0.322 0.000 0.990 50 V HN 0.549 nan 8.190 nan 0.000 0.430 51 S N 4.231 119.998 115.700 0.113 0.000 2.456 51 S HA 0.677 5.149 4.470 0.003 0.000 0.316 51 S C -0.693 173.959 174.600 0.086 0.000 1.089 51 S CA -0.444 57.800 58.200 0.074 0.000 1.101 51 S CB 1.141 64.362 63.200 0.034 0.000 0.995 51 S HN 0.489 nan 8.310 nan 0.000 0.468 52 V N 6.328 126.300 119.914 0.097 0.000 2.398 52 V HA 0.483 4.604 4.120 0.003 0.000 0.286 52 V C 0.488 176.621 176.094 0.064 0.000 1.026 52 V CA -0.902 61.457 62.300 0.099 0.000 0.868 52 V CB 1.272 33.185 31.823 0.150 0.000 0.982 52 V HN 0.844 nan 8.190 nan 0.000 0.443 53 R N 2.807 123.344 120.500 0.061 0.000 2.288 53 R HA 0.242 4.584 4.340 0.003 0.000 0.330 53 R C 0.916 177.249 176.300 0.055 0.000 1.069 53 R CA 0.483 56.613 56.100 0.051 0.000 0.941 53 R CB 0.645 30.978 30.300 0.055 0.000 0.998 53 R HN 0.939 nan 8.270 nan 0.000 0.452 54 T N -0.082 114.498 114.554 0.043 0.000 3.044 54 T HA 0.158 4.509 4.350 0.003 0.000 0.260 54 T C 1.219 175.941 174.700 0.037 0.000 1.019 54 T CA 0.192 62.318 62.100 0.044 0.000 0.921 54 T CB 0.997 69.887 68.868 0.037 0.000 1.053 54 T HN 0.556 nan 8.240 nan 0.000 0.533 55 G N 0.335 109.155 108.800 0.034 0.000 3.159 55 G HA2 0.505 4.466 3.960 0.003 0.000 0.232 55 G HA3 0.505 4.466 3.960 0.003 0.000 0.232 55 G C 1.096 176.016 174.900 0.033 0.000 1.116 55 G CA 0.152 45.269 45.100 0.028 0.000 0.767 55 G HN 0.772 nan 8.290 nan 0.000 0.547 56 G N 1.074 109.900 108.800 0.043 0.000 2.672 56 G HA2 -0.390 3.572 3.960 0.003 0.000 0.324 56 G HA3 -0.390 3.572 3.960 0.003 0.000 0.324 56 G C 1.221 176.149 174.900 0.046 0.000 1.286 56 G CA 0.802 45.931 45.100 0.049 0.000 1.004 56 G HN 0.478 nan 8.290 nan 0.000 0.548 57 L N 1.054 122.299 121.223 0.037 0.000 2.341 57 L HA 0.284 4.625 4.340 0.003 0.000 0.214 57 L C 3.253 180.138 176.870 0.025 0.000 1.115 57 L CA 1.249 56.109 54.840 0.033 0.000 0.820 57 L CB -0.431 41.644 42.059 0.026 0.000 0.944 57 L HN 0.653 nan 8.230 nan 0.000 0.452 58 A N -1.214 121.620 122.820 0.022 0.000 1.975 58 A HA -0.068 4.254 4.320 0.003 0.000 0.215 58 A C 0.534 178.127 177.584 0.015 0.000 1.170 58 A CA 0.887 52.934 52.037 0.017 0.000 0.656 58 A CB 0.089 19.098 19.000 0.015 0.000 0.821 58 A HN 0.292 nan 8.150 nan 0.000 0.449 59 D N -1.150 119.261 120.400 0.018 0.000 2.323 59 D HA 0.260 4.901 4.640 0.003 0.000 0.242 59 D C 0.225 176.535 176.300 0.017 0.000 1.347 59 D CA -0.318 53.691 54.000 0.014 0.000 0.988 59 D CB 0.673 41.479 40.800 0.010 0.000 1.314 59 D HN 0.128 nan 8.370 nan 0.000 0.564 60 K N 0.436 120.846 120.400 0.016 0.000 2.362 60 K HA -0.057 4.265 4.320 0.003 0.000 0.200 60 K C 1.570 178.177 176.600 0.013 0.000 1.046 60 K CA 1.050 57.348 56.287 0.018 0.000 0.952 60 K CB 0.202 32.711 32.500 0.015 0.000 0.753 60 K HN 0.325 nan 8.250 nan 0.000 0.466 61 S N -0.373 115.332 115.700 0.008 0.000 2.503 61 S HA 0.079 4.551 4.470 0.003 0.000 0.215 61 S C 0.757 175.357 174.600 0.001 0.000 1.003 61 S CA -0.511 57.691 58.200 0.003 0.000 0.910 61 S CB 0.219 63.419 63.200 -0.000 0.000 0.790 61 S HN -0.056 nan 8.310 nan 0.000 0.514 62 S N 2.894 118.596 115.700 0.003 0.000 2.558 62 S HA 0.339 4.811 4.470 0.003 0.000 0.293 62 S C -0.086 174.514 174.600 0.000 0.000 1.292 62 S CA -0.006 58.194 58.200 -0.000 0.000 1.063 62 S CB 0.093 63.296 63.200 0.005 0.000 0.831 62 S HN 0.393 nan 8.310 nan 0.000 0.499 63 R N 2.043 122.534 120.500 -0.014 0.000 2.584 63 R HA 0.437 4.778 4.340 0.003 0.000 0.276 63 R C -1.050 175.220 176.300 -0.050 0.000 1.046 63 R CA -0.975 55.114 56.100 -0.018 0.000 0.906 63 R CB 1.598 31.886 30.300 -0.020 0.000 1.215 63 R HN 0.394 nan 8.270 nan 0.000 0.449 64 K N 0.651 121.019 120.400 -0.053 0.000 2.221 64 K HA 0.520 4.842 4.320 0.003 0.000 0.258 64 K C -1.050 175.433 176.600 -0.196 0.000 0.944 64 K CA -0.196 55.997 56.287 -0.156 0.000 0.823 64 K CB 1.541 33.964 32.500 -0.128 0.000 1.113 64 K HN 0.488 nan 8.250 nan 0.000 0.431 65 T N 4.101 118.446 114.554 -0.349 0.000 2.812 65 T HA 0.477 4.829 4.350 0.003 0.000 0.282 65 T C -1.199 173.210 174.700 -0.484 0.000 0.990 65 T CA -0.371 61.571 62.100 -0.264 0.000 0.960 65 T CB 0.265 69.036 68.868 -0.162 0.000 0.948 65 T HN 0.336 nan 8.240 nan 0.000 0.438 66 Y N 0.753 120.980 120.300 -0.123 0.000 2.468 66 Y HA 0.578 5.130 4.550 0.003 0.000 0.342 66 Y C 0.723 176.390 175.900 -0.389 0.000 1.021 66 Y CA -0.932 56.986 58.100 -0.303 0.000 1.079 66 Y CB 2.065 40.391 38.460 -0.224 0.000 1.226 66 Y HN 0.446 nan 8.280 nan 0.000 0.460 67 T N 3.682 117.964 114.554 -0.452 0.000 2.792 67 T HA 0.615 4.967 4.350 0.003 0.000 0.280 67 T C -1.053 173.277 174.700 -0.617 0.000 0.990 67 T CA -0.599 61.287 62.100 -0.356 0.000 0.960 67 T CB 0.271 69.038 68.868 -0.167 0.000 0.939 67 T HN 0.329 nan 8.240 nan 0.000 0.439 68 F N 0.343 120.341 119.950 0.080 0.000 2.654 68 F HA 0.395 4.923 4.527 0.003 0.000 0.334 68 F C 1.394 177.206 175.800 0.021 0.000 1.078 68 F CA -1.153 56.883 58.000 0.060 0.000 0.986 68 F CB 1.077 40.115 39.000 0.063 0.000 1.362 68 F HN 0.385 nan 8.300 nan 0.000 0.498 69 D N 0.392 120.940 120.400 0.247 0.000 2.182 69 D HA -0.056 4.586 4.640 0.003 0.000 0.201 69 D C 0.171 176.515 176.300 0.072 0.000 0.986 69 D CA 1.900 55.972 54.000 0.120 0.000 0.847 69 D CB 0.166 41.030 40.800 0.108 0.000 0.942 69 D HN 0.282 nan 8.370 nan 0.000 0.467 70 M N -0.857 118.791 119.600 0.079 0.000 2.534 70 M HA 0.285 4.766 4.480 0.003 0.000 0.280 70 M C -1.617 174.611 176.300 -0.120 0.000 1.217 70 M CA -0.590 54.656 55.300 -0.090 0.000 0.893 70 M CB 3.756 36.259 32.600 -0.161 0.000 1.730 70 M HN -0.465 nan 8.290 nan 0.000 0.483 71 V N 2.171 121.898 119.914 -0.312 0.000 2.525 71 V HA 0.551 4.672 4.120 0.003 0.000 0.299 71 V C -1.503 174.352 176.094 -0.399 0.000 1.034 71 V CA -0.509 61.669 62.300 -0.202 0.000 0.863 71 V CB 1.794 33.615 31.823 -0.003 0.000 0.999 71 V HN 0.622 nan 8.190 nan 0.000 0.423 72 F N 2.755 122.728 119.950 0.037 0.000 2.427 72 F HA 0.753 5.282 4.527 0.003 0.000 0.346 72 F C 1.035 176.848 175.800 0.022 0.000 1.120 72 F CA -0.381 57.638 58.000 0.031 0.000 1.033 72 F CB 1.677 40.696 39.000 0.032 0.000 1.126 72 F HN 0.577 nan 8.300 nan 0.000 0.462 73 G N 0.792 109.691 108.800 0.164 0.000 2.543 73 G HA2 0.441 4.403 3.960 0.003 0.000 0.290 73 G HA3 0.441 4.403 3.960 0.003 0.000 0.290 73 G C 0.837 175.785 174.900 0.080 0.000 1.310 73 G CA -0.300 44.854 45.100 0.090 0.000 1.025 73 G HN 0.824 nan 8.290 nan 0.000 0.502 74 A N -0.625 122.209 122.820 0.024 0.000 2.076 74 A HA -0.030 4.292 4.320 0.003 0.000 0.220 74 A C 2.419 180.018 177.584 0.025 0.000 1.160 74 A CA 2.453 54.487 52.037 -0.005 0.000 0.653 74 A CB -0.517 18.450 19.000 -0.055 0.000 0.801 74 A HN 1.169 nan 8.150 nan 0.000 0.455 75 S N -1.425 114.305 115.700 0.050 0.000 2.548 75 S HA 0.073 4.545 4.470 0.003 0.000 0.215 75 S C 0.659 175.308 174.600 0.082 0.000 0.976 75 S CA 0.369 58.604 58.200 0.058 0.000 0.908 75 S CB -0.659 62.574 63.200 0.054 0.000 0.781 75 S HN 0.313 nan 8.310 nan 0.000 0.519 76 T N 4.373 118.994 114.554 0.112 0.000 2.902 76 T HA 0.164 4.515 4.350 0.003 0.000 0.301 76 T C 0.102 174.862 174.700 0.099 0.000 1.012 76 T CA 0.058 62.243 62.100 0.142 0.000 1.151 76 T CB 0.328 69.335 68.868 0.232 0.000 0.946 76 T HN 0.185 nan 8.240 nan 0.000 0.542 77 K N 3.425 123.873 120.400 0.080 0.000 2.118 77 K HA 0.205 4.527 4.320 0.003 0.000 0.264 77 K C 1.533 178.138 176.600 0.009 0.000 1.000 77 K CA -0.605 55.713 56.287 0.052 0.000 0.929 77 K CB 0.836 33.358 32.500 0.037 0.000 1.021 77 K HN 0.542 nan 8.250 nan 0.000 0.463 78 Q N 1.227 121.017 119.800 -0.018 0.000 2.045 78 Q HA -0.198 4.143 4.340 0.003 0.000 0.206 78 Q C 1.877 177.842 176.000 -0.058 0.000 0.991 78 Q CA 1.567 57.315 55.803 -0.093 0.000 0.851 78 Q CB -0.256 28.374 28.738 -0.180 0.000 0.911 78 Q HN 0.649 nan 8.270 nan 0.000 0.418 79 I N 1.146 121.692 120.570 -0.039 0.000 2.361 79 I HA -0.273 3.898 4.170 0.003 0.000 0.251 79 I C 1.228 177.388 176.117 0.072 0.000 1.133 79 I CA 1.309 62.613 61.300 0.006 0.000 1.413 79 I CB -0.003 37.984 38.000 -0.021 0.000 1.073 79 I HN 0.103 nan 8.210 nan 0.000 0.424 80 D N 0.075 120.503 120.400 0.046 0.000 2.144 80 D HA -0.132 4.509 4.640 0.003 0.000 0.200 80 D C 2.345 178.661 176.300 0.027 0.000 0.978 80 D CA 1.101 55.149 54.000 0.080 0.000 0.833 80 D CB -0.165 40.707 40.800 0.121 0.000 0.961 80 D HN 0.270 nan 8.370 nan 0.000 0.470 81 V N 0.858 120.687 119.914 -0.142 0.000 2.343 81 V HA -0.275 3.847 4.120 0.003 0.000 0.247 81 V C 2.223 178.236 176.094 -0.136 0.000 1.051 81 V CA 1.430 63.504 62.300 -0.377 0.000 1.036 81 V CB -0.607 30.951 31.823 -0.442 0.000 0.654 81 V HN 0.183 nan 8.190 nan 0.000 0.451 82 Y N 1.111 121.335 120.300 -0.128 0.000 2.114 82 Y HA -0.226 4.326 4.550 0.003 0.000 0.284 82 Y C 2.795 178.680 175.900 -0.025 0.000 1.143 82 Y CA 1.762 59.819 58.100 -0.072 0.000 1.135 82 Y CB -0.173 38.251 38.460 -0.060 0.000 0.980 82 Y HN 0.042 nan 8.280 nan 0.000 0.499 83 R N 0.308 120.878 120.500 0.116 0.000 2.083 83 R HA -0.155 4.187 4.340 0.003 0.000 0.237 83 R C 2.403 178.689 176.300 -0.023 0.000 1.137 83 R CA 1.775 57.909 56.100 0.056 0.000 0.951 83 R CB -1.528 28.843 30.300 0.118 0.000 0.851 83 R HN 0.550 nan 8.270 nan 0.000 0.434 84 S N -0.148 115.577 115.700 0.041 0.000 2.414 84 S HA 0.000 4.472 4.470 0.003 0.000 0.227 84 S C 2.173 176.801 174.600 0.047 0.000 1.022 84 S CA 0.835 59.089 58.200 0.089 0.000 0.958 84 S CB -0.200 63.148 63.200 0.246 0.000 0.797 84 S HN 0.043 nan 8.310 nan 0.000 0.493 85 V N 1.032 120.935 119.914 -0.018 0.000 2.581 85 V HA 0.082 4.204 4.120 0.003 0.000 0.240 85 V C 2.427 178.435 176.094 -0.142 0.000 1.054 85 V CA 0.754 63.032 62.300 -0.037 0.000 1.076 85 V CB -0.363 31.441 31.823 -0.033 0.000 0.748 85 V HN 0.372 nan 8.190 nan 0.000 0.474 86 V N -0.819 118.907 119.914 -0.314 0.000 2.302 86 V HA -0.192 3.930 4.120 0.003 0.000 0.243 86 V C 2.587 178.455 176.094 -0.376 0.000 1.036 86 V CA 1.808 63.855 62.300 -0.420 0.000 1.020 86 V CB -0.664 30.696 31.823 -0.773 0.000 0.657 86 V HN 0.588 nan 8.190 nan 0.000 0.453 87 C N 0.481 119.510 119.300 -0.452 0.000 2.349 87 C HA -0.157 4.305 4.460 0.003 0.000 0.274 87 C C 0.690 175.608 174.990 -0.119 0.000 1.178 87 C CA 1.935 60.811 59.018 -0.236 0.000 1.769 87 C CB -2.219 25.438 27.740 -0.138 0.000 2.047 87 C HN 0.453 nan 8.230 nan 0.000 0.448 88 P HA -0.094 nan 4.420 nan 0.000 0.216 88 P C 1.468 178.739 177.300 -0.050 0.000 1.150 88 P CA 1.488 64.557 63.100 -0.052 0.000 0.843 88 P CB -0.193 31.484 31.700 -0.039 0.000 0.787 89 I N -1.615 118.914 120.570 -0.069 0.000 2.252 89 I HA -0.192 3.979 4.170 0.003 0.000 0.245 89 I C 2.127 178.219 176.117 -0.043 0.000 1.102 89 I CA 0.859 62.127 61.300 -0.054 0.000 1.385 89 I CB -0.498 37.463 38.000 -0.065 0.000 1.064 89 I HN -0.095 nan 8.210 nan 0.000 0.414 90 L N 0.644 121.828 121.223 -0.065 0.000 2.191 90 L HA -0.231 4.111 4.340 0.003 0.000 0.212 90 L C 1.824 178.678 176.870 -0.027 0.000 1.103 90 L CA 1.904 56.720 54.840 -0.040 0.000 0.769 90 L CB -0.824 41.216 42.059 -0.032 0.000 0.908 90 L HN 0.192 nan 8.230 nan 0.000 0.438 91 D N -0.506 119.879 120.400 -0.024 0.000 2.117 91 D HA -0.178 4.464 4.640 0.003 0.000 0.198 91 D C 2.087 178.401 176.300 0.023 0.000 0.982 91 D CA 1.109 55.103 54.000 -0.009 0.000 0.828 91 D CB 0.056 40.851 40.800 -0.008 0.000 0.967 91 D HN 0.462 nan 8.370 nan 0.000 0.464 92 E N 0.243 120.467 120.200 0.040 0.000 2.077 92 E HA -0.119 4.233 4.350 0.003 0.000 0.193 92 E C 2.250 178.949 176.600 0.165 0.000 0.989 92 E CA 0.573 57.047 56.400 0.124 0.000 0.800 92 E CB 0.163 29.901 29.700 0.064 0.000 0.746 92 E HN 0.067 nan 8.360 nan 0.000 0.452 93 V N 1.833 121.788 119.914 0.068 0.000 2.287 93 V HA -0.280 3.841 4.120 0.003 0.000 0.248 93 V C 2.341 178.418 176.094 -0.027 0.000 1.053 93 V CA 1.273 63.589 62.300 0.026 0.000 1.027 93 V CB -0.409 31.409 31.823 -0.008 0.000 0.646 93 V HN 0.302 nan 8.190 nan 0.000 0.447 94 I N -0.370 120.177 120.570 -0.038 0.000 2.335 94 I HA -0.235 3.937 4.170 0.003 0.000 0.251 94 I C 2.187 178.257 176.117 -0.078 0.000 1.129 94 I CA 1.723 62.979 61.300 -0.073 0.000 1.402 94 I CB -1.017 36.938 38.000 -0.076 0.000 1.069 94 I HN 0.347 nan 8.210 nan 0.000 0.424 95 M N -0.007 119.565 119.600 -0.046 0.000 2.691 95 M HA 0.118 4.600 4.480 0.003 0.000 0.227 95 M C 1.107 177.205 176.300 -0.336 0.000 1.120 95 M CA 0.573 55.817 55.300 -0.092 0.000 1.034 95 M CB -0.320 32.320 32.600 0.067 0.000 1.675 95 M HN 0.433 nan 8.290 nan 0.000 0.514 96 G N 0.619 109.242 108.800 -0.295 0.000 2.204 96 G HA2 -0.253 3.709 3.960 0.003 0.000 0.244 96 G HA3 -0.253 3.709 3.960 0.003 0.000 0.244 96 G C -0.644 173.933 174.900 -0.538 0.000 1.062 96 G CA -0.334 44.533 45.100 -0.388 0.000 0.798 96 G HN 0.457 nan 8.290 nan 0.000 0.496 97 Y N -0.470 119.798 120.300 -0.053 0.000 2.621 97 Y HA 0.569 5.121 4.550 0.003 0.000 0.334 97 Y C 0.699 176.567 175.900 -0.054 0.000 1.074 97 Y CA -1.329 56.742 58.100 -0.048 0.000 1.149 97 Y CB 1.284 39.721 38.460 -0.039 0.000 1.302 97 Y HN 0.155 nan 8.280 nan 0.000 0.501 98 N N 0.541 119.324 118.700 0.138 0.000 2.437 98 N HA 0.523 5.264 4.740 0.003 0.000 0.259 98 N C -1.640 173.887 175.510 0.028 0.000 0.983 98 N CA -0.275 52.801 53.050 0.043 0.000 0.937 98 N CB 0.610 39.106 38.487 0.016 0.000 1.122 98 N HN 0.359 nan 8.380 nan 0.000 0.499 99 C N 1.302 120.604 119.300 0.003 0.000 2.614 99 C HA 0.626 5.087 4.460 0.003 0.000 0.320 99 C C 0.080 175.030 174.990 -0.066 0.000 1.200 99 C CA -0.567 58.438 59.018 -0.021 0.000 1.700 99 C CB 1.651 29.382 27.740 -0.016 0.000 2.275 99 C HN 0.555 nan 8.230 nan 0.000 0.492 100 T N 2.503 116.992 114.554 -0.107 0.000 2.861 100 T HA 0.632 4.984 4.350 0.003 0.000 0.287 100 T C -0.759 173.771 174.700 -0.283 0.000 1.003 100 T CA -0.194 61.755 62.100 -0.251 0.000 0.977 100 T CB 0.935 69.558 68.868 -0.407 0.000 0.996 100 T HN 0.454 nan 8.240 nan 0.000 0.448 101 I N 3.048 123.435 120.570 -0.305 0.000 2.389 101 I HA 0.479 4.651 4.170 0.003 0.000 0.288 101 I C -0.944 175.010 176.117 -0.272 0.000 0.999 101 I CA -0.801 60.379 61.300 -0.201 0.000 1.129 101 I CB 1.189 39.139 38.000 -0.083 0.000 1.288 101 I HN 0.491 nan 8.210 nan 0.000 0.444 102 F N 4.079 124.066 119.950 0.060 0.000 2.425 102 F HA 0.704 5.233 4.527 0.003 0.000 0.331 102 F C 0.546 176.397 175.800 0.085 0.000 1.085 102 F CA -0.663 57.389 58.000 0.085 0.000 1.028 102 F CB 1.590 40.658 39.000 0.114 0.000 1.177 102 F HN 0.394 nan 8.300 nan 0.000 0.487 103 A N 2.750 125.744 122.820 0.291 0.000 2.303 103 A HA 0.633 4.954 4.320 0.003 0.000 0.320 103 A C -1.992 175.727 177.584 0.224 0.000 1.192 103 A CA -0.529 51.629 52.037 0.201 0.000 0.821 103 A CB 0.391 19.459 19.000 0.113 0.000 1.188 103 A HN 0.721 nan 8.150 nan 0.000 0.492 104 Y N 1.682 122.011 120.300 0.048 0.000 2.442 104 Y HA 0.656 5.207 4.550 0.003 0.000 0.344 104 Y C 0.200 176.057 175.900 -0.071 0.000 0.976 104 Y CA 0.368 58.448 58.100 -0.032 0.000 1.040 104 Y CB 2.005 40.423 38.460 -0.070 0.000 1.228 104 Y HN 1.446 nan 8.280 nan 0.000 0.451 105 G N 4.156 112.579 108.800 -0.628 0.000 2.352 105 G HA2 0.180 4.142 3.960 0.003 0.000 0.302 105 G HA3 0.180 4.142 3.960 0.003 0.000 0.302 105 G C -1.882 172.805 174.900 -0.355 0.000 1.370 105 G CA -0.792 44.077 45.100 -0.385 0.000 0.918 105 G HN 0.902 nan 8.290 nan 0.000 0.610 106 Q N -0.165 119.503 119.800 -0.220 0.000 2.392 106 Q HA 0.510 4.851 4.340 0.003 0.000 0.262 106 Q C 0.139 176.061 176.000 -0.130 0.000 1.003 106 Q CA 0.263 55.963 55.803 -0.171 0.000 0.888 106 Q CB 0.455 29.129 28.738 -0.107 0.000 1.260 106 Q HN 0.431 nan 8.270 nan 0.000 0.435 107 T N 2.025 116.510 114.554 -0.116 0.000 2.933 107 T HA 0.255 4.607 4.350 0.003 0.000 0.306 107 T C 1.097 175.762 174.700 -0.058 0.000 1.045 107 T CA 1.187 63.238 62.100 -0.083 0.000 1.143 107 T CB 0.060 68.886 68.868 -0.069 0.000 1.003 107 T HN 1.020 nan 8.240 nan 0.000 0.540 108 G N 2.254 111.027 108.800 -0.045 0.000 2.175 108 G HA2 -0.320 3.642 3.960 0.003 0.000 0.244 108 G HA3 -0.320 3.642 3.960 0.003 0.000 0.244 108 G C 0.924 175.799 174.900 -0.043 0.000 0.982 108 G CA 0.725 45.803 45.100 -0.036 0.000 0.641 108 G HN 1.009 nan 8.290 nan 0.000 0.527 109 T N -2.206 112.321 114.554 -0.046 0.000 3.065 109 T HA 0.472 4.824 4.350 0.003 0.000 0.252 109 T C 1.971 176.652 174.700 -0.032 0.000 1.099 109 T CA 1.503 63.575 62.100 -0.046 0.000 1.063 109 T CB 0.618 69.458 68.868 -0.047 0.000 0.948 109 T HN 2.155 nan 8.240 nan 0.000 0.506 110 G N 1.219 110.017 108.800 -0.004 0.000 2.147 110 G HA2 -0.162 3.800 3.960 0.003 0.000 0.128 110 G HA3 -0.162 3.800 3.960 0.003 0.000 0.128 110 G C 0.630 175.598 174.900 0.113 0.000 1.026 110 G CA 0.088 45.227 45.100 0.066 0.000 0.693 110 G HN 0.442 nan 8.290 nan 0.000 0.499 111 K N -0.274 120.160 120.400 0.057 0.000 1.985 111 K HA -0.052 4.270 4.320 0.003 0.000 0.210 111 K C 2.516 179.156 176.600 0.066 0.000 1.047 111 K CA 1.923 58.240 56.287 0.051 0.000 0.932 111 K CB -0.278 32.231 32.500 0.014 0.000 0.716 111 K HN 0.262 nan 8.250 nan 0.000 0.439 112 T N 1.041 115.636 114.554 0.068 0.000 2.867 112 T HA -0.118 4.233 4.350 0.003 0.000 0.268 112 T C 1.445 176.191 174.700 0.076 0.000 1.057 112 T CA 0.880 63.016 62.100 0.059 0.000 1.136 112 T CB -0.277 68.623 68.868 0.054 0.000 0.874 112 T HN 0.159 nan 8.240 nan 0.000 0.466 113 F N 2.065 122.003 119.950 -0.020 0.000 2.134 113 F HA -0.149 4.380 4.527 0.002 0.000 0.299 113 F C 2.416 178.197 175.800 -0.031 0.000 1.097 113 F CA 1.266 59.252 58.000 -0.024 0.000 1.264 113 F CB -0.653 38.333 39.000 -0.023 0.000 1.001 113 F HN 0.053 nan 8.300 nan 0.000 0.479 114 T N 0.521 115.102 114.554 0.044 0.000 2.770 114 T HA -0.127 4.225 4.350 0.003 0.000 0.263 114 T C 1.965 176.605 174.700 -0.100 0.000 1.039 114 T CA 1.540 63.607 62.100 -0.055 0.000 1.142 114 T CB -0.091 68.787 68.868 0.018 0.000 0.868 114 T HN 0.097 nan 8.240 nan 0.000 0.435 115 M N 0.958 120.526 119.600 -0.053 0.000 2.236 115 M HA 0.125 4.606 4.480 0.003 0.000 0.266 115 M C 1.802 178.036 176.300 -0.111 0.000 1.070 115 M CA 1.360 56.625 55.300 -0.059 0.000 1.137 115 M CB -0.756 31.835 32.600 -0.015 0.000 1.378 115 M HN 0.358 nan 8.290 nan 0.000 0.426 116 E N -1.015 119.113 120.200 -0.121 0.000 2.367 116 E HA 0.369 4.720 4.350 0.003 0.000 0.204 116 E C 1.042 177.538 176.600 -0.173 0.000 0.840 116 E CA 0.386 56.700 56.400 -0.144 0.000 1.051 116 E CB 0.663 30.304 29.700 -0.098 0.000 1.051 116 E HN 0.428 nan 8.360 nan 0.000 0.509 117 G N 1.678 110.336 108.800 -0.236 0.000 2.584 117 G HA2 -0.244 3.717 3.960 0.003 0.000 0.229 117 G HA3 -0.244 3.717 3.960 0.003 0.000 0.229 117 G C -0.575 174.243 174.900 -0.137 0.000 1.320 117 G CA -0.115 44.760 45.100 -0.376 0.000 0.891 117 G HN 0.183 nan 8.290 nan 0.000 0.573 118 E N -1.074 119.075 120.200 -0.084 0.000 2.446 118 E HA 0.608 4.959 4.350 0.003 0.000 0.276 118 E C -0.463 176.170 176.600 0.055 0.000 0.969 118 E CA -1.077 55.351 56.400 0.047 0.000 0.800 118 E CB 1.946 31.739 29.700 0.155 0.000 1.341 118 E HN 0.584 nan 8.360 nan 0.000 0.460 119 R N 0.737 121.291 120.500 0.091 0.000 2.246 119 R HA 0.293 4.635 4.340 0.003 0.000 0.332 119 R C -1.073 175.295 176.300 0.113 0.000 0.974 119 R CA -0.144 56.027 56.100 0.119 0.000 0.837 119 R CB 0.799 31.196 30.300 0.162 0.000 1.145 119 R HN 0.381 nan 8.270 nan 0.000 0.467 120 S N 7.241 123.009 115.700 0.113 0.000 2.563 120 S HA 0.080 4.551 4.470 0.003 0.000 0.294 120 S C -2.010 172.670 174.600 0.132 0.000 1.279 120 S CA -0.610 57.673 58.200 0.139 0.000 1.069 120 S CB 0.240 63.570 63.200 0.215 0.000 0.828 120 S HN 0.586 nan 8.310 nan 0.000 0.497 121 P HA 0.039 nan 4.420 nan 0.000 0.269 121 P C 0.297 177.638 177.300 0.069 0.000 1.217 121 P CA -0.059 63.089 63.100 0.080 0.000 0.783 121 P CB 0.273 32.012 31.700 0.066 0.000 0.898 122 N N 0.600 119.329 118.700 0.048 0.000 1.387 122 N HA -0.257 4.484 4.740 0.003 0.000 0.119 122 N C 0.138 175.667 175.510 0.031 0.000 0.852 122 N CA 0.703 53.770 53.050 0.029 0.000 0.874 122 N CB -1.151 37.342 38.487 0.011 0.000 0.970 122 N HN 0.671 nan 8.380 nan 0.000 0.642 123 E N 1.140 121.343 120.200 0.005 0.000 3.729 123 E HA 0.070 4.422 4.350 0.003 0.000 0.195 123 E C 0.373 176.946 176.600 -0.044 0.000 1.005 123 E CA -0.039 56.361 56.400 0.001 0.000 1.356 123 E CB 0.195 29.889 29.700 -0.010 0.000 1.138 123 E HN 0.462 nan 8.360 nan 0.000 0.450 124 E N -0.361 119.788 120.200 -0.084 0.000 2.118 124 E HA -0.175 4.176 4.350 0.003 0.000 0.195 124 E C -0.053 176.283 176.600 -0.441 0.000 0.992 124 E CA 1.165 57.379 56.400 -0.310 0.000 0.804 124 E CB -0.135 29.286 29.700 -0.464 0.000 0.741 124 E HN 0.210 nan 8.360 nan 0.000 0.458 125 Y N 0.791 121.067 120.300 -0.039 0.000 2.598 125 Y HA 0.335 4.887 4.550 0.003 0.000 0.340 125 Y C 0.563 176.412 175.900 -0.085 0.000 1.038 125 Y CA -1.366 56.694 58.100 -0.066 0.000 1.100 125 Y CB 1.104 39.523 38.460 -0.068 0.000 1.281 125 Y HN -0.171 nan 8.280 nan 0.000 0.488 126 T N -1.790 112.786 114.554 0.037 0.000 2.882 126 T HA 0.039 4.390 4.350 0.003 0.000 0.287 126 T C 1.082 175.711 174.700 -0.118 0.000 1.014 126 T CA -0.760 61.289 62.100 -0.085 0.000 1.049 126 T CB 0.611 69.362 68.868 -0.195 0.000 1.001 126 T HN 0.955 nan 8.240 nan 0.000 0.525 127 W N 1.857 123.058 121.300 -0.165 0.000 2.325 127 W HA -0.195 4.466 4.660 0.003 0.000 0.299 127 W C 0.689 177.139 176.519 -0.115 0.000 1.215 127 W CA 1.546 58.825 57.345 -0.111 0.000 1.244 127 W CB -1.047 28.378 29.460 -0.059 0.000 1.140 127 W HN 0.752 nan 8.180 nan 0.000 0.523 128 E N 0.528 120.082 120.200 -1.076 0.000 2.274 128 E HA -0.148 4.204 4.350 0.003 0.000 0.194 128 E C 1.901 178.108 176.600 -0.654 0.000 0.996 128 E CA 1.467 57.159 56.400 -1.180 0.000 0.840 128 E CB -0.302 28.505 29.700 -1.488 0.000 0.772 128 E HN 0.269 nan 8.360 nan 0.000 0.491 129 E N 0.501 120.456 120.200 -0.408 0.000 2.290 129 E HA -0.003 4.349 4.350 0.003 0.000 0.197 129 E C 0.153 176.596 176.600 -0.261 0.000 0.948 129 E CA 0.074 56.323 56.400 -0.250 0.000 0.895 129 E CB -0.100 29.543 29.700 -0.095 0.000 0.865 129 E HN 0.140 nan 8.360 nan 0.000 0.486 130 D N 3.075 123.338 120.400 -0.228 0.000 2.982 130 D HA -0.111 4.530 4.640 0.003 0.000 0.222 130 D C -1.477 174.589 176.300 -0.390 0.000 1.124 130 D CA -0.348 53.440 54.000 -0.354 0.000 0.810 130 D CB 0.994 41.735 40.800 -0.098 0.000 1.152 130 D HN -0.014 nan 8.370 nan 0.000 0.538 131 P HA -0.020 nan 4.420 nan 0.000 0.236 131 P C 1.470 178.645 177.300 -0.209 0.000 1.177 131 P CA 0.357 63.254 63.100 -0.339 0.000 0.773 131 P CB 0.352 31.835 31.700 -0.361 0.000 0.878 132 L N -1.068 120.045 121.223 -0.184 0.000 2.509 132 L HA 0.198 4.539 4.340 0.003 0.000 0.222 132 L C 1.274 178.004 176.870 -0.235 0.000 1.123 132 L CA -0.285 54.478 54.840 -0.129 0.000 0.856 132 L CB -0.589 41.473 42.059 0.006 0.000 0.985 132 L HN -0.136 nan 8.230 nan 0.000 0.456 133 A N 0.623 123.337 122.820 -0.177 0.000 2.540 133 A HA 0.412 4.734 4.320 0.003 0.000 0.239 133 A C 0.777 178.222 177.584 -0.231 0.000 1.061 133 A CA 0.585 52.534 52.037 -0.146 0.000 0.758 133 A CB 0.030 18.992 19.000 -0.063 0.000 0.991 133 A HN 0.283 nan 8.150 nan 0.000 0.502 134 G N 0.219 108.881 108.800 -0.231 0.000 2.641 134 G HA2 0.432 4.393 3.960 0.003 0.000 0.239 134 G HA3 0.432 4.393 3.960 0.003 0.000 0.239 134 G C 0.954 175.774 174.900 -0.134 0.000 1.402 134 G CA -0.334 44.620 45.100 -0.243 0.000 1.046 134 G HN 0.623 nan 8.290 nan 0.000 0.565 135 I N -0.217 120.302 120.570 -0.084 0.000 2.286 135 I HA -0.124 4.047 4.170 0.003 0.000 0.248 135 I C 2.605 178.719 176.117 -0.004 0.000 1.115 135 I CA 0.932 62.252 61.300 0.034 0.000 1.392 135 I CB -0.160 37.856 38.000 0.027 0.000 1.065 135 I HN 0.328 nan 8.210 nan 0.000 0.418 136 I N 0.900 121.391 120.570 -0.132 0.000 2.163 136 I HA -0.184 3.988 4.170 0.003 0.000 0.240 136 I C -0.404 175.609 176.117 -0.174 0.000 1.081 136 I CA 1.658 62.797 61.300 -0.269 0.000 1.353 136 I CB -1.487 36.163 38.000 -0.583 0.000 1.054 136 I HN 0.155 nan 8.210 nan 0.000 0.407 137 P HA -0.100 nan 4.420 nan 0.000 0.217 137 P C 1.431 178.862 177.300 0.217 0.000 1.151 137 P CA 1.399 64.553 63.100 0.090 0.000 0.828 137 P CB -0.077 31.719 31.700 0.161 0.000 0.788 138 R N -0.904 119.592 120.500 -0.007 0.000 2.075 138 R HA -0.048 4.293 4.340 0.003 0.000 0.232 138 R C 2.215 178.421 176.300 -0.157 0.000 1.126 138 R CA 1.833 57.791 56.100 -0.236 0.000 0.963 138 R CB -1.335 28.542 30.300 -0.705 0.000 0.858 138 R HN 0.174 nan 8.270 nan 0.000 0.435 139 T N 1.645 116.228 114.554 0.048 0.000 2.720 139 T HA -0.110 4.242 4.350 0.003 0.000 0.268 139 T C 1.858 176.650 174.700 0.152 0.000 1.037 139 T CA 1.114 63.352 62.100 0.229 0.000 1.144 139 T CB -0.129 68.866 68.868 0.211 0.000 0.864 139 T HN 0.126 nan 8.240 nan 0.000 0.444 140 L N 0.058 121.384 121.223 0.171 0.000 2.027 140 L HA -0.096 4.246 4.340 0.003 0.000 0.206 140 L C 2.679 179.761 176.870 0.354 0.000 1.074 140 L CA 1.457 56.433 54.840 0.226 0.000 0.745 140 L CB -0.759 41.461 42.059 0.269 0.000 0.898 140 L HN 0.434 nan 8.230 nan 0.000 0.433 141 H N 0.225 119.505 119.070 0.351 0.000 2.319 141 H HA -0.195 4.363 4.556 0.003 0.000 0.297 141 H C 2.114 177.550 175.328 0.180 0.000 1.097 141 H CA 1.728 57.959 56.048 0.306 0.000 1.285 141 H CB 0.312 30.104 29.762 0.051 0.000 1.368 141 H HN 0.348 nan 8.280 nan 0.000 0.495 142 Q N 0.514 120.329 119.800 0.024 0.000 2.172 142 Q HA -0.055 4.286 4.340 0.003 0.000 0.200 142 Q C 2.794 178.760 176.000 -0.056 0.000 0.964 142 Q CA 0.662 56.440 55.803 -0.041 0.000 0.855 142 Q CB -0.109 28.695 28.738 0.110 0.000 0.918 142 Q HN 0.584 nan 8.270 nan 0.000 0.444 143 I N 0.131 120.662 120.570 -0.064 0.000 2.151 143 I HA -0.304 3.868 4.170 0.003 0.000 0.243 143 I C 1.908 177.854 176.117 -0.286 0.000 1.080 143 I CA 1.341 62.510 61.300 -0.218 0.000 1.339 143 I CB -0.291 37.516 38.000 -0.322 0.000 1.039 143 I HN 0.066 nan 8.210 nan 0.000 0.409 144 F N 0.898 120.841 119.950 -0.011 0.000 2.134 144 F HA -0.181 4.348 4.527 0.003 0.000 0.299 144 F C 2.612 178.385 175.800 -0.046 0.000 1.097 144 F CA 1.191 59.224 58.000 0.055 0.000 1.264 144 F CB -0.667 38.422 39.000 0.150 0.000 1.001 144 F HN 0.049 nan 8.300 nan 0.000 0.479 145 E N 0.778 120.992 120.200 0.022 0.000 2.023 145 E HA -0.212 4.140 4.350 0.003 0.000 0.196 145 E C 2.128 178.700 176.600 -0.047 0.000 1.003 145 E CA 1.306 57.675 56.400 -0.052 0.000 0.809 145 E CB -0.507 29.097 29.700 -0.160 0.000 0.755 145 E HN 0.428 nan 8.360 nan 0.000 0.449 146 K N 0.377 120.724 120.400 -0.089 0.000 2.152 146 K HA -0.083 4.238 4.320 0.003 0.000 0.206 146 K C 2.268 178.772 176.600 -0.161 0.000 1.048 146 K CA 0.872 57.096 56.287 -0.104 0.000 0.933 146 K CB -0.061 32.374 32.500 -0.108 0.000 0.721 146 K HN 0.193 nan 8.250 nan 0.000 0.447 147 L N -0.154 120.894 121.223 -0.291 0.000 2.515 147 L HA 0.029 4.371 4.340 0.003 0.000 0.223 147 L C 1.848 178.629 176.870 -0.147 0.000 1.079 147 L CA 0.386 54.926 54.840 -0.499 0.000 0.857 147 L CB 0.025 41.219 42.059 -1.441 0.000 1.050 147 L HN 0.026 nan 8.230 nan 0.000 0.476 148 T N -0.379 114.227 114.554 0.086 0.000 3.043 148 T HA -0.070 4.281 4.350 0.003 0.000 0.263 148 T C 0.994 175.790 174.700 0.161 0.000 1.094 148 T CA 1.290 63.572 62.100 0.302 0.000 1.127 148 T CB -0.107 68.954 68.868 0.322 0.000 0.905 148 T HN 0.453 nan 8.240 nan 0.000 0.490 149 D N -0.133 120.315 120.400 0.080 0.000 2.431 149 D HA 0.093 4.735 4.640 0.003 0.000 0.213 149 D C 1.221 177.543 176.300 0.036 0.000 1.130 149 D CA -0.106 53.927 54.000 0.054 0.000 0.834 149 D CB -0.673 40.148 40.800 0.035 0.000 0.985 149 D HN 0.229 nan 8.370 nan 0.000 0.504 150 N N -0.098 118.618 118.700 0.026 0.000 2.333 150 N HA 0.061 4.803 4.740 0.003 0.000 0.178 150 N C 1.154 176.682 175.510 0.030 0.000 1.018 150 N CA 1.070 54.123 53.050 0.005 0.000 0.882 150 N CB 0.393 38.854 38.487 -0.043 0.000 0.984 150 N HN 0.326 nan 8.380 nan 0.000 0.434 151 G N 0.005 108.843 108.800 0.064 0.000 1.819 151 G HA2 -0.237 3.725 3.960 0.003 0.000 0.217 151 G HA3 -0.237 3.725 3.960 0.003 0.000 0.217 151 G C -0.057 174.906 174.900 0.104 0.000 1.982 151 G CA -0.019 45.123 45.100 0.070 0.000 1.468 151 G HN 0.313 nan 8.290 nan 0.000 0.474 152 T N 1.942 116.552 114.554 0.093 0.000 2.450 152 T HA -0.002 4.349 4.350 0.003 0.000 0.195 152 T C 0.368 175.200 174.700 0.220 0.000 1.003 152 T CA 1.809 63.984 62.100 0.126 0.000 1.213 152 T CB -0.105 68.825 68.868 0.103 0.000 0.986 152 T HN 0.536 nan 8.240 nan 0.000 0.415 153 E N 2.550 122.853 120.200 0.171 0.000 2.259 153 E HA 0.504 4.856 4.350 0.003 0.000 0.281 153 E C -0.149 176.598 176.600 0.245 0.000 1.037 153 E CA -0.372 56.124 56.400 0.160 0.000 0.854 153 E CB 0.413 30.159 29.700 0.075 0.000 1.051 153 E HN 0.480 nan 8.360 nan 0.000 0.409 154 F N 0.253 120.240 119.950 0.063 0.000 2.643 154 F HA 0.684 5.212 4.527 0.003 0.000 0.314 154 F C -0.803 175.050 175.800 0.087 0.000 1.096 154 F CA -1.042 56.996 58.000 0.064 0.000 0.953 154 F CB 1.685 40.708 39.000 0.037 0.000 1.345 154 F HN 0.195 nan 8.300 nan 0.000 0.468 155 S N 1.203 117.010 115.700 0.179 0.000 2.538 155 S HA 0.814 5.286 4.470 0.003 0.000 0.288 155 S C -1.763 172.952 174.600 0.190 0.000 1.108 155 S CA -0.528 57.722 58.200 0.084 0.000 0.971 155 S CB 1.733 64.978 63.200 0.075 0.000 1.041 155 S HN 0.666 nan 8.310 nan 0.000 0.483 156 V N 5.726 125.717 119.914 0.128 0.000 2.531 156 V HA 0.597 4.719 4.120 0.003 0.000 0.301 156 V C -0.522 175.611 176.094 0.064 0.000 1.034 156 V CA -0.752 61.612 62.300 0.106 0.000 0.865 156 V CB 1.643 33.493 31.823 0.045 0.000 0.995 156 V HN 0.894 nan 8.190 nan 0.000 0.424 157 K N 4.018 124.449 120.400 0.052 0.000 2.426 157 K HA 0.926 5.247 4.320 0.003 0.000 0.251 157 K C -1.246 175.344 176.600 -0.017 0.000 0.941 157 K CA -0.818 55.476 56.287 0.011 0.000 0.808 157 K CB 2.728 35.231 32.500 0.006 0.000 1.265 157 K HN 0.491 nan 8.250 nan 0.000 0.432 158 V N -1.496 118.380 119.914 -0.064 0.000 2.914 158 V HA 0.805 4.926 4.120 0.003 0.000 0.314 158 V C -0.729 175.204 176.094 -0.269 0.000 1.084 158 V CA -0.552 61.635 62.300 -0.189 0.000 0.963 158 V CB 1.431 33.157 31.823 -0.163 0.000 1.025 158 V HN 1.036 nan 8.190 nan 0.000 0.432 159 S N 3.359 118.799 115.700 -0.434 0.000 2.549 159 S HA 0.877 5.349 4.470 0.003 0.000 0.280 159 S C -1.309 172.976 174.600 -0.524 0.000 1.109 159 S CA -0.736 57.254 58.200 -0.349 0.000 0.905 159 S CB 1.883 64.969 63.200 -0.191 0.000 1.081 159 S HN 1.760 nan 8.310 nan 0.000 0.477 160 L N 2.831 123.874 121.223 -0.299 0.000 2.457 160 L HA 0.746 5.088 4.340 0.003 0.000 0.266 160 L C -1.567 175.298 176.870 -0.009 0.000 0.979 160 L CA -0.617 54.127 54.840 -0.160 0.000 0.857 160 L CB 1.209 43.249 42.059 -0.033 0.000 1.213 160 L HN 0.941 nan 8.230 nan 0.000 0.418 161 L N 1.528 122.769 121.223 0.030 0.000 2.301 161 L HA 0.878 5.219 4.340 0.003 0.000 0.264 161 L C -0.769 176.187 176.870 0.142 0.000 1.016 161 L CA -0.355 54.535 54.840 0.083 0.000 0.821 161 L CB 2.010 44.097 42.059 0.046 0.000 1.346 161 L HN 0.559 nan 8.230 nan 0.000 0.429 162 E N 1.572 121.898 120.200 0.210 0.000 2.317 162 E HA 0.594 4.945 4.350 0.003 0.000 0.270 162 E C -1.354 175.413 176.600 0.279 0.000 0.885 162 E CA -0.618 55.934 56.400 0.254 0.000 0.760 162 E CB 2.960 32.851 29.700 0.317 0.000 1.227 162 E HN 0.560 nan 8.360 nan 0.000 0.434 163 I N 2.590 123.307 120.570 0.244 0.000 2.330 163 I HA 0.294 4.465 4.170 0.003 0.000 0.289 163 I C -1.151 175.130 176.117 0.273 0.000 1.001 163 I CA -0.812 60.626 61.300 0.230 0.000 1.193 163 I CB 0.675 38.807 38.000 0.220 0.000 1.345 163 I HN 0.497 nan 8.210 nan 0.000 0.461 164 Y N 7.417 127.833 120.300 0.192 0.000 2.322 164 Y HA 0.284 4.835 4.550 0.002 0.000 0.324 164 Y C 0.403 176.409 175.900 0.178 0.000 1.027 164 Y CA -0.709 57.500 58.100 0.181 0.000 1.179 164 Y CB 0.873 39.560 38.460 0.378 0.000 1.136 164 Y HN 0.713 nan 8.280 nan 0.000 0.449 165 N N 3.914 122.377 118.700 -0.396 0.000 2.758 165 N HA -0.216 4.526 4.740 0.003 0.000 0.248 165 N C -0.350 175.113 175.510 -0.079 0.000 1.076 165 N CA 1.521 54.393 53.050 -0.296 0.000 0.696 165 N CB -0.748 37.516 38.487 -0.371 0.000 0.979 165 N HN 0.832 nan 8.380 nan 0.000 0.550 166 E N -2.289 117.891 120.200 -0.032 0.000 2.805 166 E HA -0.269 4.083 4.350 0.003 0.000 0.266 166 E C -0.444 176.130 176.600 -0.043 0.000 1.092 166 E CA 1.598 57.988 56.400 -0.017 0.000 0.781 166 E CB -1.654 28.030 29.700 -0.026 0.000 1.379 166 E HN 0.836 nan 8.360 nan 0.000 0.433 167 E N -0.297 119.882 120.200 -0.034 0.000 2.222 167 E HA 0.589 4.941 4.350 0.003 0.000 0.272 167 E C 0.209 176.599 176.600 -0.350 0.000 0.982 167 E CA -0.753 55.526 56.400 -0.201 0.000 0.842 167 E CB 1.187 30.769 29.700 -0.196 0.000 1.144 167 E HN 0.000 nan 8.360 nan 0.000 0.397 168 L N 2.862 123.763 121.223 -0.535 0.000 2.325 168 L HA 0.462 4.804 4.340 0.003 0.000 0.281 168 L C -1.008 175.538 176.870 -0.540 0.000 1.004 168 L CA -0.541 54.072 54.840 -0.378 0.000 0.823 168 L CB 0.492 42.437 42.059 -0.190 0.000 1.236 168 L HN 0.410 nan 8.230 nan 0.000 0.415 169 F N 0.909 120.921 119.950 0.103 0.000 2.480 169 F HA 0.347 4.875 4.527 0.002 0.000 0.329 169 F C 0.258 176.093 175.800 0.060 0.000 1.091 169 F CA -0.739 57.310 58.000 0.082 0.000 0.972 169 F CB 1.676 40.740 39.000 0.108 0.000 1.150 169 F HN 0.342 nan 8.300 nan 0.000 0.467 170 D N 3.407 123.931 120.400 0.207 0.000 2.454 170 D HA 0.252 4.894 4.640 0.003 0.000 0.225 170 D C 0.642 176.997 176.300 0.092 0.000 1.081 170 D CA -0.050 54.015 54.000 0.108 0.000 0.864 170 D CB 0.940 41.776 40.800 0.061 0.000 1.040 170 D HN 0.525 nan 8.370 nan 0.000 0.517 171 L N 2.930 124.203 121.223 0.083 0.000 2.291 171 L HA -0.009 4.333 4.340 0.003 0.000 0.214 171 L C 1.714 178.598 176.870 0.023 0.000 1.120 171 L CA 0.631 55.505 54.840 0.057 0.000 0.799 171 L CB 0.053 42.157 42.059 0.075 0.000 0.925 171 L HN 0.439 nan 8.230 nan 0.000 0.446 172 L N -1.353 119.876 121.223 0.009 0.000 2.640 172 L HA 0.122 4.463 4.340 0.003 0.000 0.230 172 L C 0.865 177.732 176.870 -0.004 0.000 1.123 172 L CA -0.243 54.592 54.840 -0.008 0.000 0.900 172 L CB -0.298 41.741 42.059 -0.033 0.000 1.146 172 L HN 0.218 nan 8.230 nan 0.000 0.484 173 N N 1.848 120.552 118.700 0.007 0.000 2.458 173 N HA 0.023 4.765 4.740 0.003 0.000 0.258 173 N C -1.683 173.831 175.510 0.007 0.000 1.219 173 N CA -0.911 52.145 53.050 0.010 0.000 0.902 173 N CB 1.742 40.243 38.487 0.024 0.000 1.076 173 N HN -0.128 nan 8.380 nan 0.000 0.455 174 P HA -0.063 nan 4.420 nan 0.000 0.222 174 P C 0.266 177.569 177.300 0.005 0.000 1.147 174 P CA 0.640 63.742 63.100 0.004 0.000 0.790 174 P CB 0.137 31.840 31.700 0.005 0.000 0.780 175 S N -0.053 115.653 115.700 0.010 0.000 2.544 175 S HA 0.035 4.506 4.470 0.003 0.000 0.290 175 S C 1.613 176.216 174.600 0.004 0.000 1.276 175 S CA 0.175 58.381 58.200 0.011 0.000 1.075 175 S CB -0.039 63.173 63.200 0.020 0.000 0.849 175 S HN 0.208 nan 8.310 nan 0.000 0.494 176 S N 2.960 118.660 115.700 -0.001 0.000 2.481 176 S HA -0.040 4.432 4.470 0.003 0.000 0.231 176 S C 0.446 175.035 174.600 -0.017 0.000 0.996 176 S CA 0.342 58.536 58.200 -0.010 0.000 0.942 176 S CB -0.150 63.044 63.200 -0.011 0.000 0.768 176 S HN 0.770 nan 8.310 nan 0.000 0.520 177 D N 1.721 122.116 120.400 -0.009 0.000 2.396 177 D HA 0.180 4.821 4.640 0.003 0.000 0.225 177 D C 0.851 177.146 176.300 -0.009 0.000 1.121 177 D CA -0.266 53.725 54.000 -0.016 0.000 0.853 177 D CB 1.482 42.280 40.800 -0.003 0.000 1.043 177 D HN 0.015 nan 8.370 nan 0.000 0.500 178 V N 3.859 123.744 119.914 -0.049 0.000 3.026 178 V HA -0.176 3.946 4.120 0.003 0.000 0.265 178 V C 1.840 177.928 176.094 -0.010 0.000 1.121 178 V CA 2.433 64.702 62.300 -0.052 0.000 1.142 178 V CB -0.389 31.342 31.823 -0.153 0.000 0.730 178 V HN 0.638 nan 8.190 nan 0.000 0.503 179 S N -0.920 114.773 115.700 -0.011 0.000 2.562 179 S HA 0.099 4.571 4.470 0.003 0.000 0.221 179 S C 0.645 175.418 174.600 0.288 0.000 0.975 179 S CA -0.201 58.064 58.200 0.107 0.000 0.918 179 S CB -0.357 62.850 63.200 0.011 0.000 0.772 179 S HN 0.686 nan 8.310 nan 0.000 0.531 180 E N 2.338 122.646 120.200 0.179 0.000 2.415 180 E HA 0.136 4.488 4.350 0.003 0.000 0.260 180 E C -0.267 176.417 176.600 0.140 0.000 1.016 180 E CA 0.300 56.780 56.400 0.133 0.000 0.924 180 E CB 0.510 30.256 29.700 0.078 0.000 0.961 180 E HN 0.508 nan 8.360 nan 0.000 0.459 181 R N 2.451 122.984 120.500 0.056 0.000 2.428 181 R HA 0.413 4.755 4.340 0.003 0.000 0.294 181 R C 0.312 176.571 176.300 -0.069 0.000 1.000 181 R CA -0.648 55.402 56.100 -0.084 0.000 0.960 181 R CB 0.947 31.152 30.300 -0.159 0.000 1.076 181 R HN 0.304 nan 8.270 nan 0.000 0.475 182 L N 1.692 122.850 121.223 -0.109 0.000 2.468 182 L HA 0.265 4.607 4.340 0.003 0.000 0.254 182 L C 0.396 177.198 176.870 -0.113 0.000 1.171 182 L CA -0.268 54.527 54.840 -0.075 0.000 0.809 182 L CB 0.486 42.503 42.059 -0.070 0.000 1.155 182 L HN 0.459 nan 8.230 nan 0.000 0.473 183 Q N 0.722 120.457 119.800 -0.109 0.000 2.484 183 Q HA 0.629 4.971 4.340 0.003 0.000 0.285 183 Q C -1.206 174.576 176.000 -0.362 0.000 1.097 183 Q CA -0.743 54.910 55.803 -0.250 0.000 0.802 183 Q CB 3.169 31.765 28.738 -0.237 0.000 1.444 183 Q HN 0.483 nan 8.270 nan 0.000 0.429 184 M N 1.883 121.110 119.600 -0.622 0.000 2.259 184 M HA 0.579 5.061 4.480 0.003 0.000 0.304 184 M C -2.002 173.842 176.300 -0.760 0.000 1.019 184 M CA -0.372 54.639 55.300 -0.483 0.000 0.922 184 M CB 1.060 33.507 32.600 -0.256 0.000 1.600 184 M HN 0.615 nan 8.290 nan 0.000 0.433 185 F N 0.877 120.822 119.950 -0.008 0.000 2.603 185 F HA 0.461 4.989 4.527 0.002 0.000 0.317 185 F C -0.069 175.728 175.800 -0.006 0.000 1.066 185 F CA -0.952 57.045 58.000 -0.005 0.000 0.941 185 F CB 1.181 40.178 39.000 -0.005 0.000 1.291 185 F HN 0.432 nan 8.300 nan 0.000 0.472 186 D N 1.070 121.586 120.400 0.194 0.000 2.455 186 D HA -0.022 4.620 4.640 0.003 0.000 0.241 186 D C -0.568 175.784 176.300 0.087 0.000 1.138 186 D CA 0.373 54.433 54.000 0.101 0.000 0.877 186 D CB 0.742 41.588 40.800 0.077 0.000 1.187 186 D HN 0.388 nan 8.370 nan 0.000 0.451 187 D N 2.555 122.985 120.400 0.051 0.000 2.338 187 D HA 0.084 4.725 4.640 0.003 0.000 0.255 187 D C -1.668 174.645 176.300 0.022 0.000 1.237 187 D CA -1.975 52.046 54.000 0.035 0.000 0.883 187 D CB 1.333 42.145 40.800 0.020 0.000 1.087 187 D HN 0.004 nan 8.370 nan 0.000 0.485 188 P HA -0.078 nan 4.420 nan 0.000 0.219 188 P C 0.782 178.086 177.300 0.006 0.000 1.146 188 P CA 0.956 64.062 63.100 0.009 0.000 0.808 188 P CB 0.260 31.961 31.700 0.001 0.000 0.779 189 R N -1.903 118.601 120.500 0.005 0.000 2.317 189 R HA 0.172 4.514 4.340 0.003 0.000 0.208 189 R C 0.290 176.590 176.300 0.000 0.000 0.914 189 R CA 0.120 56.222 56.100 0.003 0.000 1.060 189 R CB -0.283 30.019 30.300 0.003 0.000 1.015 189 R HN 0.107 nan 8.270 nan 0.000 0.498 190 N N 1.136 119.836 118.700 -0.000 0.000 2.594 190 N HA 0.056 4.797 4.740 0.003 0.000 0.280 190 N C -0.066 175.437 175.510 -0.013 0.000 1.156 190 N CA -0.241 52.804 53.050 -0.009 0.000 0.831 190 N CB 1.508 39.988 38.487 -0.012 0.000 1.379 190 N HN -0.161 nan 8.380 nan 0.000 0.536 191 K N 1.822 122.213 120.400 -0.014 0.000 2.283 191 K HA 0.070 4.392 4.320 0.003 0.000 0.202 191 K C 0.806 177.383 176.600 -0.038 0.000 1.048 191 K CA 1.066 57.344 56.287 -0.014 0.000 0.948 191 K CB 0.301 32.797 32.500 -0.008 0.000 0.742 191 K HN 0.401 nan 8.250 nan 0.000 0.458 192 R N -0.422 120.041 120.500 -0.062 0.000 2.359 192 R HA 0.129 4.470 4.340 0.003 0.000 0.231 192 R C 0.383 176.616 176.300 -0.112 0.000 0.913 192 R CA -0.050 55.978 56.100 -0.119 0.000 1.075 192 R CB 1.157 31.371 30.300 -0.144 0.000 1.087 192 R HN 0.093 nan 8.270 nan 0.000 0.515 193 G N -0.056 108.708 108.800 -0.061 0.000 2.644 193 G HA2 0.544 4.506 3.960 0.003 0.000 0.307 193 G HA3 0.544 4.506 3.960 0.003 0.000 0.307 193 G C -0.901 173.989 174.900 -0.017 0.000 1.250 193 G CA -0.416 44.658 45.100 -0.043 0.000 0.996 193 G HN 0.011 nan 8.290 nan 0.000 0.489 194 V N -2.403 117.507 119.914 -0.007 0.000 3.130 194 V HA 0.707 4.829 4.120 0.003 0.000 0.310 194 V C -0.897 175.215 176.094 0.030 0.000 1.158 194 V CA -1.297 61.013 62.300 0.017 0.000 1.029 194 V CB 2.052 33.875 31.823 0.001 0.000 1.057 194 V HN 0.591 nan 8.190 nan 0.000 0.436 195 I N 3.646 124.257 120.570 0.068 0.000 2.321 195 I HA 0.407 4.579 4.170 0.003 0.000 0.291 195 I C -0.448 175.715 176.117 0.076 0.000 0.998 195 I CA -0.514 60.836 61.300 0.083 0.000 1.227 195 I CB 1.450 39.528 38.000 0.129 0.000 1.368 195 I HN 0.479 nan 8.210 nan 0.000 0.466 196 I N 5.953 126.546 120.570 0.037 0.000 2.241 196 I HA 0.125 4.296 4.170 0.003 0.000 0.294 196 I C 0.662 176.804 176.117 0.042 0.000 1.145 196 I CA -0.856 60.452 61.300 0.013 0.000 1.261 196 I CB -0.354 37.640 38.000 -0.010 0.000 1.475 196 I HN 0.428 nan 8.210 nan 0.000 0.533 197 K N 4.290 124.744 120.400 0.090 0.000 2.436 197 K HA 0.368 4.690 4.320 0.003 0.000 0.282 197 K C 1.114 177.755 176.600 0.068 0.000 1.044 197 K CA 1.058 57.420 56.287 0.126 0.000 1.028 197 K CB 0.044 32.712 32.500 0.279 0.000 0.919 197 K HN 0.800 nan 8.250 nan 0.000 0.474 198 G N 3.000 111.830 108.800 0.050 0.000 2.213 198 G HA2 -0.254 3.707 3.960 0.003 0.000 0.226 198 G HA3 -0.254 3.707 3.960 0.003 0.000 0.226 198 G C -0.370 174.541 174.900 0.019 0.000 0.992 198 G CA -0.065 45.054 45.100 0.033 0.000 0.632 198 G HN 0.580 nan 8.290 nan 0.000 0.511 199 L N 1.833 123.064 121.223 0.013 0.000 2.513 199 L HA 0.611 4.952 4.340 0.003 0.000 0.272 199 L C 0.528 177.394 176.870 -0.006 0.000 1.187 199 L CA -0.237 54.603 54.840 0.000 0.000 0.895 199 L CB 0.920 42.974 42.059 -0.008 0.000 1.147 199 L HN 0.301 nan 8.230 nan 0.000 0.483 200 E N 4.117 124.310 120.200 -0.012 0.000 2.152 200 E HA 0.189 4.541 4.350 0.003 0.000 0.285 200 E C -1.018 175.559 176.600 -0.039 0.000 1.043 200 E CA 0.111 56.500 56.400 -0.018 0.000 0.839 200 E CB 0.447 30.139 29.700 -0.013 0.000 1.069 200 E HN 0.582 nan 8.360 nan 0.000 0.399 201 E N 4.704 124.883 120.200 -0.035 0.000 2.092 201 E HA 0.290 4.642 4.350 0.003 0.000 0.271 201 E C -0.395 176.181 176.600 -0.042 0.000 0.919 201 E CA -0.364 56.007 56.400 -0.048 0.000 0.760 201 E CB 1.022 30.701 29.700 -0.034 0.000 1.106 201 E HN 0.546 nan 8.360 nan 0.000 0.408 202 I N 2.850 123.389 120.570 -0.052 0.000 2.365 202 I HA 0.130 4.301 4.170 0.003 0.000 0.291 202 I C 0.281 176.363 176.117 -0.059 0.000 1.004 202 I CA -0.483 60.792 61.300 -0.041 0.000 1.311 202 I CB 1.352 39.334 38.000 -0.030 0.000 1.401 202 I HN 0.361 nan 8.210 nan 0.000 0.491 203 T N 6.101 120.596 114.554 -0.098 0.000 2.779 203 T HA 0.208 4.560 4.350 0.003 0.000 0.296 203 T C 0.133 174.644 174.700 -0.314 0.000 0.938 203 T CA -0.374 61.596 62.100 -0.216 0.000 1.119 203 T CB 0.682 69.360 68.868 -0.317 0.000 0.891 203 T HN 0.265 nan 8.240 nan 0.000 0.526 204 V N 5.035 124.862 119.914 -0.143 0.000 2.318 204 V HA 0.185 4.307 4.120 0.003 0.000 0.271 204 V C 0.701 176.810 176.094 0.025 0.000 1.030 204 V CA -0.537 61.766 62.300 0.005 0.000 0.844 204 V CB 0.226 32.202 31.823 0.255 0.000 1.015 204 V HN 0.928 nan 8.190 nan 0.000 0.460 205 H N 3.067 122.182 119.070 0.075 0.000 2.395 205 H HA 0.044 4.602 4.556 0.003 0.000 0.299 205 H C 0.900 176.138 175.328 -0.150 0.000 1.070 205 H CA 1.489 57.536 56.048 -0.001 0.000 1.356 205 H CB 0.230 29.972 29.762 -0.033 0.000 1.401 205 H HN 0.830 nan 8.280 nan 0.000 0.524 206 N N -1.240 117.328 118.700 -0.220 0.000 2.732 206 N HA 0.085 4.826 4.740 0.003 0.000 0.259 206 N C 0.145 175.246 175.510 -0.682 0.000 1.402 206 N CA -0.919 51.766 53.050 -0.608 0.000 0.829 206 N CB 1.276 39.619 38.487 -0.240 0.000 1.495 206 N HN 0.039 nan 8.380 nan 0.000 0.511 207 K N -1.026 118.978 120.400 -0.661 0.000 2.280 207 K HA -0.091 4.231 4.320 0.003 0.000 0.202 207 K C -0.314 176.398 176.600 0.186 0.000 1.047 207 K CA 1.276 57.506 56.287 -0.094 0.000 0.942 207 K CB -0.228 32.380 32.500 0.179 0.000 0.739 207 K HN 0.493 nan 8.250 nan 0.000 0.457 208 D N 1.538 121.984 120.400 0.078 0.000 2.363 208 D HA -0.045 4.597 4.640 0.003 0.000 0.226 208 D C 0.764 177.123 176.300 0.099 0.000 1.020 208 D CA 0.661 54.746 54.000 0.142 0.000 0.892 208 D CB 0.352 41.203 40.800 0.084 0.000 0.900 208 D HN 0.524 nan 8.370 nan 0.000 0.531 209 E N -0.226 120.008 120.200 0.057 0.000 2.460 209 E HA 0.014 4.366 4.350 0.003 0.000 0.200 209 E C 2.075 178.685 176.600 0.017 0.000 1.011 209 E CA -0.096 56.333 56.400 0.049 0.000 0.912 209 E CB 0.837 30.576 29.700 0.065 0.000 0.953 209 E HN -0.003 nan 8.360 nan 0.000 0.494 210 V N 1.018 120.931 119.914 -0.001 0.000 2.233 210 V HA -0.311 3.811 4.120 0.003 0.000 0.247 210 V C 2.043 177.957 176.094 -0.300 0.000 1.050 210 V CA 2.020 64.245 62.300 -0.126 0.000 1.010 210 V CB -0.547 31.141 31.823 -0.224 0.000 0.637 210 V HN 0.341 nan 8.190 nan 0.000 0.444 211 Y N 0.234 120.176 120.300 -0.596 0.000 2.165 211 Y HA -0.289 4.263 4.550 0.003 0.000 0.286 211 Y C 2.798 178.537 175.900 -0.267 0.000 1.155 211 Y CA 2.328 60.060 58.100 -0.612 0.000 1.164 211 Y CB -0.079 37.976 38.460 -0.675 0.000 0.978 211 Y HN 0.252 nan 8.280 nan 0.000 0.513 212 Q N 0.033 119.781 119.800 -0.088 0.000 2.172 212 Q HA -0.155 4.187 4.340 0.003 0.000 0.200 212 Q C 2.124 178.053 176.000 -0.119 0.000 0.964 212 Q CA 1.606 57.365 55.803 -0.073 0.000 0.855 212 Q CB -0.126 28.621 28.738 0.015 0.000 0.918 212 Q HN 0.636 nan 8.270 nan 0.000 0.444 213 I N 0.525 121.032 120.570 -0.105 0.000 2.163 213 I HA -0.324 3.848 4.170 0.003 0.000 0.240 213 I C 2.237 178.296 176.117 -0.097 0.000 1.081 213 I CA 0.945 62.204 61.300 -0.068 0.000 1.353 213 I CB -0.274 37.714 38.000 -0.020 0.000 1.054 213 I HN 0.224 nan 8.210 nan 0.000 0.407 214 L N 0.291 121.411 121.223 -0.172 0.000 2.042 214 L HA -0.260 4.082 4.340 0.003 0.000 0.210 214 L C 2.584 179.305 176.870 -0.249 0.000 1.076 214 L CA 1.645 56.370 54.840 -0.193 0.000 0.749 214 L CB -0.690 41.169 42.059 -0.334 0.000 0.893 214 L HN 0.355 nan 8.230 nan 0.000 0.432 215 E N 0.446 120.416 120.200 -0.384 0.000 2.150 215 E HA -0.222 4.130 4.350 0.003 0.000 0.193 215 E C 2.144 178.652 176.600 -0.154 0.000 0.985 215 E CA 1.031 57.235 56.400 -0.327 0.000 0.814 215 E CB 0.205 29.670 29.700 -0.393 0.000 0.752 215 E HN 0.365 nan 8.360 nan 0.000 0.466 216 K N -0.568 119.764 120.400 -0.114 0.000 2.103 216 K HA -0.038 4.283 4.320 0.003 0.000 0.204 216 K C 2.008 178.581 176.600 -0.046 0.000 1.052 216 K CA 0.994 57.244 56.287 -0.062 0.000 0.945 216 K CB -0.137 32.337 32.500 -0.043 0.000 0.722 216 K HN 0.176 nan 8.250 nan 0.000 0.443 217 G N 0.825 109.601 108.800 -0.039 0.000 2.421 217 G HA2 -0.264 3.698 3.960 0.003 0.000 0.216 217 G HA3 -0.264 3.698 3.960 0.003 0.000 0.216 217 G C 1.593 176.488 174.900 -0.008 0.000 1.171 217 G CA 0.895 45.992 45.100 -0.005 0.000 0.775 217 G HN 0.348 nan 8.290 nan 0.000 0.543 218 A N 1.015 123.815 122.820 -0.033 0.000 1.978 218 A HA 0.230 4.552 4.320 0.003 0.000 0.220 218 A C 2.734 180.297 177.584 -0.034 0.000 1.170 218 A CA 2.274 54.292 52.037 -0.031 0.000 0.636 218 A CB -0.591 18.372 19.000 -0.060 0.000 0.810 218 A HN 0.775 nan 8.150 nan 0.000 0.448 219 A N -0.762 122.031 122.820 -0.045 0.000 1.929 219 A HA -0.035 4.286 4.320 0.003 0.000 0.216 219 A C 2.082 179.633 177.584 -0.054 0.000 1.176 219 A CA 1.479 53.489 52.037 -0.045 0.000 0.628 219 A CB -0.256 18.719 19.000 -0.042 0.000 0.816 219 A HN 0.297 nan 8.150 nan 0.000 0.444 220 K N -0.054 120.316 120.400 -0.050 0.000 2.026 220 K HA -0.139 4.182 4.320 0.003 0.000 0.208 220 K C 2.137 178.675 176.600 -0.103 0.000 1.048 220 K CA 1.673 57.920 56.287 -0.066 0.000 0.929 220 K CB -0.431 32.046 32.500 -0.037 0.000 0.713 220 K HN 0.563 nan 8.250 nan 0.000 0.439 221 R N 0.515 120.980 120.500 -0.059 0.000 2.091 221 R HA -0.108 4.233 4.340 0.003 0.000 0.238 221 R C 2.110 178.342 176.300 -0.112 0.000 1.136 221 R CA 1.973 58.042 56.100 -0.052 0.000 0.959 221 R CB -0.342 29.994 30.300 0.060 0.000 0.856 221 R HN 0.095 nan 8.270 nan 0.000 0.437 222 T N -0.029 114.479 114.554 -0.076 0.000 2.665 222 T HA -0.160 4.192 4.350 0.003 0.000 0.268 222 T C 1.683 176.303 174.700 -0.133 0.000 1.035 222 T CA 2.046 64.099 62.100 -0.078 0.000 1.151 222 T CB -0.415 68.422 68.868 -0.051 0.000 0.862 222 T HN 0.418 nan 8.240 nan 0.000 0.438 223 T N 1.955 116.419 114.554 -0.151 0.000 2.684 223 T HA -0.067 4.285 4.350 0.003 0.000 0.267 223 T C 2.379 176.900 174.700 -0.299 0.000 1.036 223 T CA 1.234 63.225 62.100 -0.183 0.000 1.148 223 T CB -0.640 68.136 68.868 -0.154 0.000 0.863 223 T HN 0.446 nan 8.240 nan 0.000 0.436 224 A N 1.583 124.140 122.820 -0.439 0.000 1.917 224 A HA 0.044 4.366 4.320 0.003 0.000 0.219 224 A C 2.612 179.698 177.584 -0.830 0.000 1.182 224 A CA 1.965 53.521 52.037 -0.801 0.000 0.633 224 A CB -1.121 17.142 19.000 -1.227 0.000 0.819 224 A HN 0.533 nan 8.150 nan 0.000 0.448 225 A N -1.779 120.706 122.820 -0.558 0.000 2.121 225 A HA -0.018 4.303 4.320 0.003 0.000 0.218 225 A C 2.132 179.603 177.584 -0.188 0.000 1.154 225 A CA 1.985 53.868 52.037 -0.256 0.000 0.679 225 A CB -0.894 18.079 19.000 -0.044 0.000 0.795 225 A HN 0.407 nan 8.150 nan 0.000 0.458 226 T N -0.620 113.807 114.554 -0.212 0.000 3.067 226 T HA 0.072 4.423 4.350 0.003 0.000 0.261 226 T C 1.335 175.939 174.700 -0.160 0.000 1.110 226 T CA 0.805 62.816 62.100 -0.149 0.000 1.113 226 T CB -0.118 68.670 68.868 -0.133 0.000 0.917 226 T HN 0.222 nan 8.240 nan 0.000 0.499 227 L N -0.418 120.660 121.223 -0.242 0.000 2.470 227 L HA 0.509 4.851 4.340 0.003 0.000 0.219 227 L C 0.387 177.140 176.870 -0.195 0.000 1.071 227 L CA 0.911 55.619 54.840 -0.221 0.000 0.850 227 L CB 0.007 41.889 42.059 -0.295 0.000 1.040 227 L HN 0.221 nan 8.230 nan 0.000 0.475 228 M N -0.292 119.158 119.600 -0.249 0.000 2.393 228 M HA 0.250 4.732 4.480 0.003 0.000 0.299 228 M C -0.247 176.015 176.300 -0.063 0.000 1.103 228 M CA -0.194 54.987 55.300 -0.198 0.000 0.910 228 M CB 2.371 34.665 32.600 -0.511 0.000 1.659 228 M HN -0.004 nan 8.290 nan 0.000 0.445 229 N N 2.030 120.776 118.700 0.078 0.000 2.468 229 N HA 0.171 4.913 4.740 0.003 0.000 0.265 229 N C 0.215 175.831 175.510 0.176 0.000 1.199 229 N CA 0.815 53.932 53.050 0.112 0.000 0.928 229 N CB 0.737 39.295 38.487 0.118 0.000 1.059 229 N HN 0.957 nan 8.380 nan 0.000 0.467 230 A N 3.563 126.451 122.820 0.112 0.000 2.640 230 A HA -0.258 4.064 4.320 0.003 0.000 0.300 230 A C 0.632 178.314 177.584 0.163 0.000 1.499 230 A CA 1.101 53.204 52.037 0.110 0.000 0.759 230 A CB -2.431 16.619 19.000 0.084 0.000 1.048 230 A HN 0.939 nan 8.150 nan 0.000 0.450 231 Y N 0.560 120.847 120.300 -0.021 0.000 2.114 231 Y HA -0.145 4.406 4.550 0.002 0.000 0.284 231 Y C 2.476 178.376 175.900 0.001 0.000 1.143 231 Y CA 2.696 60.724 58.100 -0.120 0.000 1.135 231 Y CB -0.175 38.070 38.460 -0.359 0.000 0.980 231 Y HN 0.459 nan 8.280 nan 0.000 0.499 232 S N -0.619 115.073 115.700 -0.014 0.000 2.453 232 S HA -0.114 4.357 4.470 0.003 0.000 0.231 232 S C 1.901 176.436 174.600 -0.108 0.000 1.005 232 S CA 1.140 59.288 58.200 -0.086 0.000 0.949 232 S CB -0.228 62.999 63.200 0.044 0.000 0.774 232 S HN 0.501 nan 8.310 nan 0.000 0.510 233 S N 1.068 116.726 115.700 -0.070 0.000 2.478 233 S HA 0.161 4.632 4.470 0.003 0.000 0.222 233 S C 1.667 176.191 174.600 -0.126 0.000 1.008 233 S CA 0.198 58.349 58.200 -0.081 0.000 0.928 233 S CB 0.071 63.243 63.200 -0.047 0.000 0.781 233 S HN 0.417 nan 8.310 nan 0.000 0.518 234 R N 1.636 122.070 120.500 -0.109 0.000 2.254 234 R HA 0.177 4.518 4.340 0.003 0.000 0.193 234 R C 0.577 176.723 176.300 -0.257 0.000 0.929 234 R CA 0.199 56.211 56.100 -0.148 0.000 1.038 234 R CB 0.077 30.355 30.300 -0.037 0.000 1.009 234 R HN 0.401 nan 8.270 nan 0.000 0.512 235 S N 1.150 116.691 115.700 -0.266 0.000 2.580 235 S HA 0.153 4.624 4.470 0.003 0.000 0.274 235 S C -0.099 174.309 174.600 -0.320 0.000 1.329 235 S CA -0.545 57.479 58.200 -0.294 0.000 1.036 235 S CB 0.825 63.677 63.200 -0.579 0.000 0.919 235 S HN 0.151 nan 8.310 nan 0.000 0.515 236 H N 1.034 120.099 119.070 -0.009 0.000 2.473 236 H HA 0.456 5.013 4.556 0.002 0.000 0.327 236 H C -0.385 174.975 175.328 0.054 0.000 1.105 236 H CA -0.288 55.779 56.048 0.032 0.000 1.280 236 H CB 1.548 31.347 29.762 0.062 0.000 1.450 236 H HN 0.635 nan 8.280 nan 0.000 0.492 237 S N 2.444 118.251 115.700 0.178 0.000 2.456 237 S HA 0.330 4.801 4.470 0.003 0.000 0.316 237 S C -0.481 174.218 174.600 0.165 0.000 1.089 237 S CA -0.719 57.574 58.200 0.155 0.000 1.101 237 S CB 0.227 63.501 63.200 0.124 0.000 0.995 237 S HN 0.356 nan 8.310 nan 0.000 0.468 238 V N 6.583 126.586 119.914 0.150 0.000 2.304 238 V HA 0.428 4.550 4.120 0.003 0.000 0.278 238 V C -0.594 175.573 176.094 0.122 0.000 1.018 238 V CA -0.673 61.698 62.300 0.118 0.000 0.814 238 V CB 0.423 32.291 31.823 0.075 0.000 1.021 238 V HN 0.847 nan 8.190 nan 0.000 0.440 239 F N 3.583 123.539 119.950 0.010 0.000 2.410 239 F HA 0.621 5.150 4.527 0.003 0.000 0.349 239 F C 0.582 176.374 175.800 -0.013 0.000 1.117 239 F CA 0.267 58.267 58.000 0.001 0.000 1.104 239 F CB 1.444 40.443 39.000 -0.002 0.000 1.122 239 F HN 0.398 nan 8.300 nan 0.000 0.483 240 S N 4.497 120.046 115.700 -0.252 0.000 2.519 240 S HA 0.643 5.114 4.470 0.003 0.000 0.309 240 S C -1.186 173.341 174.600 -0.121 0.000 1.100 240 S CA -0.730 57.409 58.200 -0.102 0.000 1.059 240 S CB 1.616 64.750 63.200 -0.111 0.000 1.008 240 S HN 0.411 nan 8.310 nan 0.000 0.478 241 V N 2.791 122.727 119.914 0.036 0.000 2.384 241 V HA 0.573 4.695 4.120 0.003 0.000 0.287 241 V C -0.038 176.054 176.094 -0.004 0.000 1.020 241 V CA -0.686 61.638 62.300 0.039 0.000 0.850 241 V CB 1.370 33.260 31.823 0.113 0.000 0.987 241 V HN 0.822 nan 8.190 nan 0.000 0.436 242 T N 6.045 120.591 114.554 -0.012 0.000 2.797 242 T HA 0.720 5.071 4.350 0.003 0.000 0.279 242 T C -0.289 174.404 174.700 -0.011 0.000 0.991 242 T CA -0.161 61.919 62.100 -0.033 0.000 0.979 242 T CB 1.277 70.135 68.868 -0.016 0.000 0.943 242 T HN 0.477 nan 8.240 nan 0.000 0.444 243 I N 3.091 123.619 120.570 -0.070 0.000 2.389 243 I HA 0.319 4.490 4.170 0.003 0.000 0.288 243 I C -0.405 175.662 176.117 -0.084 0.000 0.999 243 I CA -0.853 60.439 61.300 -0.013 0.000 1.129 243 I CB 1.102 39.076 38.000 -0.042 0.000 1.288 243 I HN 0.612 nan 8.210 nan 0.000 0.444 244 H N 6.603 125.702 119.070 0.048 0.000 2.517 244 H HA 0.566 5.124 4.556 0.003 0.000 0.317 244 H C -0.646 174.733 175.328 0.084 0.000 1.080 244 H CA -0.140 55.932 56.048 0.040 0.000 1.301 244 H CB 1.203 30.981 29.762 0.026 0.000 1.425 244 H HN 0.433 nan 8.280 nan 0.000 0.471 245 M N 3.204 122.884 119.600 0.133 0.000 2.190 245 M HA 0.353 4.834 4.480 0.003 0.000 0.312 245 M C -0.682 175.673 176.300 0.092 0.000 0.990 245 M CA -0.520 54.855 55.300 0.125 0.000 0.927 245 M CB 1.733 34.366 32.600 0.056 0.000 1.571 245 M HN 0.376 nan 8.290 nan 0.000 0.427 246 K N 2.285 122.746 120.400 0.100 0.000 2.123 246 K HA 0.646 4.967 4.320 0.003 0.000 0.259 246 K C -0.891 175.741 176.600 0.053 0.000 0.960 246 K CA -0.778 55.550 56.287 0.067 0.000 0.872 246 K CB 1.980 34.516 32.500 0.061 0.000 1.079 246 K HN 0.574 nan 8.250 nan 0.000 0.440 247 E N 0.787 121.008 120.200 0.035 0.000 2.291 247 E HA 0.120 4.471 4.350 0.003 0.000 0.276 247 E C -1.412 175.200 176.600 0.021 0.000 0.896 247 E CA -0.429 55.988 56.400 0.028 0.000 0.774 247 E CB 2.496 32.208 29.700 0.020 0.000 1.227 247 E HN 0.382 nan 8.360 nan 0.000 0.413 248 T N 1.367 115.933 114.554 0.020 0.000 2.913 248 T HA 0.309 4.661 4.350 0.003 0.000 0.287 248 T C 0.196 174.904 174.700 0.012 0.000 1.008 248 T CA -0.247 61.862 62.100 0.015 0.000 1.067 248 T CB 0.749 69.626 68.868 0.015 0.000 0.996 248 T HN 0.567 nan 8.240 nan 0.000 0.513 249 T N 1.864 116.423 114.554 0.010 0.000 2.862 249 T HA 0.325 4.676 4.350 0.003 0.000 0.276 249 T C 1.530 176.235 174.700 0.008 0.000 0.974 249 T CA -0.806 61.299 62.100 0.008 0.000 0.966 249 T CB 0.544 69.415 68.868 0.006 0.000 1.072 249 T HN 0.371 nan 8.240 nan 0.000 0.538 250 I N 0.446 121.020 120.570 0.007 0.000 2.423 250 I HA -0.087 4.084 4.170 0.003 0.000 0.254 250 I C 1.092 177.212 176.117 0.006 0.000 1.151 250 I CA 1.489 62.793 61.300 0.007 0.000 1.421 250 I CB -0.627 37.376 38.000 0.006 0.000 1.079 250 I HN 0.608 nan 8.210 nan 0.000 0.431 251 D N 0.383 120.787 120.400 0.005 0.000 2.336 251 D HA 0.258 4.900 4.640 0.003 0.000 0.228 251 D C 1.627 177.930 176.300 0.005 0.000 1.120 251 D CA 0.856 54.859 54.000 0.005 0.000 0.839 251 D CB -0.095 40.708 40.800 0.004 0.000 0.932 251 D HN 0.448 nan 8.370 nan 0.000 0.509 252 G N 0.740 109.543 108.800 0.006 0.000 2.184 252 G HA2 -0.269 3.692 3.960 0.003 0.000 0.264 252 G HA3 -0.269 3.692 3.960 0.003 0.000 0.264 252 G C 0.279 175.183 174.900 0.006 0.000 0.975 252 G CA -0.090 45.014 45.100 0.006 0.000 0.642 252 G HN 0.228 nan 8.290 nan 0.000 0.536 253 E N 0.832 121.035 120.200 0.006 0.000 2.373 253 E HA 0.456 4.807 4.350 0.003 0.000 0.263 253 E C 0.455 177.059 176.600 0.008 0.000 1.073 253 E CA -0.039 56.365 56.400 0.006 0.000 0.894 253 E CB 0.824 30.527 29.700 0.005 0.000 1.008 253 E HN 0.631 nan 8.360 nan 0.000 0.420 254 E N 0.811 121.016 120.200 0.009 0.000 2.191 254 E HA 0.411 4.762 4.350 0.003 0.000 0.274 254 E C -0.781 175.826 176.600 0.011 0.000 0.948 254 E CA -0.808 55.599 56.400 0.012 0.000 0.802 254 E CB 1.150 30.858 29.700 0.014 0.000 1.137 254 E HN 0.181 nan 8.360 nan 0.000 0.397 255 L N -0.058 121.172 121.223 0.013 0.000 2.377 255 L HA 0.492 4.834 4.340 0.003 0.000 0.270 255 L C -0.876 176.002 176.870 0.013 0.000 0.991 255 L CA -1.077 53.768 54.840 0.008 0.000 0.851 255 L CB 1.074 43.134 42.059 0.001 0.000 1.218 255 L HN 0.110 nan 8.230 nan 0.000 0.420 256 V N 2.617 122.543 119.914 0.020 0.000 2.498 256 V HA 0.495 4.617 4.120 0.003 0.000 0.279 256 V C 0.356 176.448 176.094 -0.004 0.000 1.048 256 V CA -0.461 61.860 62.300 0.035 0.000 0.967 256 V CB 0.986 32.858 31.823 0.080 0.000 0.988 256 V HN 0.923 nan 8.190 nan 0.000 0.473 257 K N 4.839 125.224 120.400 -0.026 0.000 2.207 257 K HA 0.796 5.118 4.320 0.003 0.000 0.255 257 K C -1.333 175.193 176.600 -0.122 0.000 0.941 257 K CA -0.731 55.504 56.287 -0.087 0.000 0.825 257 K CB 2.118 34.550 32.500 -0.112 0.000 1.119 257 K HN 0.553 nan 8.250 nan 0.000 0.430 258 I N 2.111 122.571 120.570 -0.183 0.000 2.418 258 I HA 0.352 4.524 4.170 0.003 0.000 0.287 258 I C -0.064 175.921 176.117 -0.221 0.000 1.008 258 I CA -0.899 60.238 61.300 -0.272 0.000 1.104 258 I CB 2.119 39.912 38.000 -0.346 0.000 1.264 258 I HN 0.888 nan 8.210 nan 0.000 0.438 259 G N 4.755 113.439 108.800 -0.194 0.000 2.416 259 G HA2 0.613 4.575 3.960 0.003 0.000 0.329 259 G HA3 0.613 4.575 3.960 0.003 0.000 0.329 259 G C -1.244 173.592 174.900 -0.107 0.000 1.173 259 G CA -0.530 44.492 45.100 -0.130 0.000 0.929 259 G HN 0.554 nan 8.290 nan 0.000 0.475 260 K N 1.248 121.609 120.400 -0.065 0.000 2.443 260 K HA 0.578 4.899 4.320 0.003 0.000 0.252 260 K C -1.774 174.812 176.600 -0.023 0.000 0.933 260 K CA -0.830 55.428 56.287 -0.048 0.000 0.792 260 K CB 2.044 34.514 32.500 -0.051 0.000 1.185 260 K HN 0.318 nan 8.250 nan 0.000 0.425 261 L N 3.946 125.163 121.223 -0.011 0.000 2.325 261 L HA 0.452 4.794 4.340 0.003 0.000 0.281 261 L C -1.532 175.345 176.870 0.010 0.000 1.004 261 L CA -0.217 54.622 54.840 -0.002 0.000 0.823 261 L CB 1.308 43.376 42.059 0.015 0.000 1.236 261 L HN 0.632 nan 8.230 nan 0.000 0.415 262 N N 5.662 124.343 118.700 -0.031 0.000 2.437 262 N HA 0.550 5.291 4.740 0.003 0.000 0.259 262 N C -1.277 174.191 175.510 -0.069 0.000 0.983 262 N CA -0.392 52.634 53.050 -0.040 0.000 0.937 262 N CB 1.178 39.608 38.487 -0.095 0.000 1.122 262 N HN 0.472 nan 8.380 nan 0.000 0.499 263 L N 2.663 123.902 121.223 0.026 0.000 2.262 263 L HA 0.479 4.820 4.340 0.003 0.000 0.288 263 L C -0.750 176.133 176.870 0.022 0.000 1.035 263 L CA -0.915 53.926 54.840 0.002 0.000 0.820 263 L CB 0.917 42.996 42.059 0.033 0.000 1.204 263 L HN 0.232 nan 8.230 nan 0.000 0.424 264 V N 1.784 121.672 119.914 -0.042 0.000 2.334 264 V HA 0.207 4.329 4.120 0.003 0.000 0.281 264 V C -0.370 175.816 176.094 0.152 0.000 1.016 264 V CA -0.489 61.844 62.300 0.056 0.000 0.832 264 V CB 1.742 33.576 31.823 0.019 0.000 0.999 264 V HN 0.589 nan 8.190 nan 0.000 0.439 265 D N 5.471 125.959 120.400 0.147 0.000 2.479 265 D HA 0.343 4.984 4.640 0.003 0.000 0.218 265 D C 0.089 176.485 176.300 0.159 0.000 1.131 265 D CA -0.105 53.972 54.000 0.129 0.000 0.916 265 D CB 0.483 41.331 40.800 0.080 0.000 1.022 265 D HN 0.387 nan 8.370 nan 0.000 0.515 266 L N 1.675 123.021 121.223 0.205 0.000 2.476 266 L HA 0.322 4.664 4.340 0.003 0.000 0.264 266 L C 1.235 178.117 176.870 0.020 0.000 1.224 266 L CA -0.815 54.191 54.840 0.276 0.000 0.821 266 L CB 0.339 42.564 42.059 0.277 0.000 1.101 266 L HN 0.344 nan 8.230 nan 0.000 0.488 267 A N 0.995 123.696 122.820 -0.199 0.000 2.483 267 A HA 0.369 4.690 4.320 0.003 0.000 0.238 267 A C 0.712 178.144 177.584 -0.252 0.000 1.070 267 A CA 0.102 51.908 52.037 -0.385 0.000 0.770 267 A CB -0.213 18.387 19.000 -0.666 0.000 1.008 267 A HN 0.825 nan 8.150 nan 0.000 0.497 268 G N 0.661 109.325 108.800 -0.226 0.000 2.224 268 G HA2 0.279 4.241 3.960 0.003 0.000 0.239 268 G HA3 0.279 4.241 3.960 0.003 0.000 0.239 268 G C 1.036 175.769 174.900 -0.278 0.000 1.240 268 G CA 0.393 45.354 45.100 -0.232 0.000 0.896 268 G HN 1.565 nan 8.290 nan 0.000 0.496 269 S N 0.900 116.361 115.700 -0.399 0.000 2.603 269 S HA 0.005 4.477 4.470 0.003 0.000 0.220 269 S C 0.936 175.408 174.600 -0.214 0.000 0.967 269 S CA 0.299 58.246 58.200 -0.421 0.000 0.920 269 S CB -0.125 62.601 63.200 -0.791 0.000 0.773 269 S HN 0.790 nan 8.310 nan 0.000 0.529 270 E N 2.524 122.627 120.200 -0.163 0.000 2.413 270 E HA 0.177 4.529 4.350 0.003 0.000 0.263 270 E C -0.073 176.488 176.600 -0.065 0.000 1.015 270 E CA -0.326 56.018 56.400 -0.095 0.000 0.916 270 E CB 0.028 29.681 29.700 -0.077 0.000 0.947 270 E HN 0.308 nan 8.360 nan 0.000 0.440 290 Q N 1.498 121.320 119.800 0.037 0.000 2.046 290 Q HA 0.226 4.568 4.340 0.003 0.000 0.200 290 Q C 1.545 177.566 176.000 0.035 0.000 0.975 290 Q CA 2.742 58.561 55.803 0.028 0.000 0.836 290 Q CB -0.576 28.167 28.738 0.009 0.000 0.896 290 Q HN 0.368 nan 8.270 nan 0.000 0.428 291 S N 0.102 115.836 115.700 0.056 0.000 2.399 291 S HA -0.100 4.371 4.470 0.003 0.000 0.231 291 S C 1.590 176.164 174.600 -0.043 0.000 1.022 291 S CA 1.047 59.228 58.200 -0.032 0.000 0.983 291 S CB -0.398 62.709 63.200 -0.155 0.000 0.803 291 S HN 0.421 nan 8.310 nan 0.000 0.480 292 L N 2.145 123.438 121.223 0.118 0.000 2.027 292 L HA -0.044 4.298 4.340 0.003 0.000 0.206 292 L C 1.924 178.844 176.870 0.083 0.000 1.074 292 L CA 1.573 56.498 54.840 0.140 0.000 0.745 292 L CB -0.804 41.366 42.059 0.185 0.000 0.898 292 L HN 0.391 nan 8.230 nan 0.000 0.433 293 L N -3.538 117.723 121.223 0.065 0.000 2.093 293 L HA -0.018 4.324 4.340 0.003 0.000 0.208 293 L C 2.161 179.050 176.870 0.031 0.000 1.085 293 L CA 2.021 56.895 54.840 0.057 0.000 0.755 293 L CB -2.203 39.881 42.059 0.041 0.000 0.904 293 L HN 0.029 nan 8.230 nan 0.000 0.435 294 T N 0.822 115.381 114.554 0.009 0.000 2.708 294 T HA -0.145 4.206 4.350 0.003 0.000 0.266 294 T C 1.890 176.565 174.700 -0.041 0.000 1.037 294 T CA 1.944 64.034 62.100 -0.018 0.000 1.146 294 T CB -0.450 68.408 68.868 -0.017 0.000 0.865 294 T HN 0.356 nan 8.240 nan 0.000 0.435 295 L N 1.413 122.613 121.223 -0.039 0.000 2.043 295 L HA -0.001 4.341 4.340 0.003 0.000 0.212 295 L C 2.475 179.307 176.870 -0.063 0.000 1.075 295 L CA 2.199 56.996 54.840 -0.071 0.000 0.752 295 L CB -1.170 40.825 42.059 -0.105 0.000 0.891 295 L HN 0.279 nan 8.230 nan 0.000 0.432 296 G N -0.760 108.058 108.800 0.030 0.000 2.433 296 G HA2 -0.264 3.697 3.960 0.003 0.000 0.216 296 G HA3 -0.264 3.697 3.960 0.003 0.000 0.216 296 G C 1.706 176.564 174.900 -0.069 0.000 1.186 296 G CA 0.806 45.937 45.100 0.051 0.000 0.779 296 G HN 0.429 nan 8.290 nan 0.000 0.543 297 R N -0.247 120.222 120.500 -0.051 0.000 2.127 297 R HA -0.022 4.319 4.340 0.003 0.000 0.238 297 R C 2.580 178.799 176.300 -0.135 0.000 1.134 297 R CA 1.035 57.087 56.100 -0.079 0.000 0.975 297 R CB -0.479 29.788 30.300 -0.054 0.000 0.865 297 R HN 0.322 nan 8.270 nan 0.000 0.447 298 V N 0.877 120.690 119.914 -0.168 0.000 2.453 298 V HA -0.191 3.931 4.120 0.003 0.000 0.247 298 V C 2.047 178.017 176.094 -0.207 0.000 1.048 298 V CA 1.363 63.508 62.300 -0.259 0.000 1.049 298 V CB -0.260 31.378 31.823 -0.308 0.000 0.672 298 V HN 0.135 nan 8.190 nan 0.000 0.457 299 I N 0.086 120.548 120.570 -0.180 0.000 2.202 299 I HA -0.188 3.983 4.170 0.003 0.000 0.242 299 I C 2.549 178.557 176.117 -0.182 0.000 1.091 299 I CA 1.823 63.013 61.300 -0.184 0.000 1.368 299 I CB -0.898 36.948 38.000 -0.258 0.000 1.058 299 I HN 0.241 nan 8.210 nan 0.000 0.410 300 T N 0.452 114.892 114.554 -0.190 0.000 2.720 300 T HA -0.196 4.155 4.350 0.003 0.000 0.268 300 T C 1.972 176.599 174.700 -0.123 0.000 1.037 300 T CA 1.614 63.619 62.100 -0.159 0.000 1.144 300 T CB -0.430 68.358 68.868 -0.135 0.000 0.864 300 T HN 0.444 nan 8.240 nan 0.000 0.444 301 A N 0.712 123.456 122.820 -0.126 0.000 1.929 301 A HA 0.158 4.479 4.320 0.003 0.000 0.216 301 A C 2.283 179.806 177.584 -0.101 0.000 1.176 301 A CA 0.830 52.801 52.037 -0.110 0.000 0.628 301 A CB -0.672 18.248 19.000 -0.133 0.000 0.816 301 A HN 0.454 nan 8.150 nan 0.000 0.444 302 L N -0.586 120.569 121.223 -0.114 0.000 2.083 302 L HA -0.147 4.194 4.340 0.003 0.000 0.209 302 L C 2.449 179.282 176.870 -0.061 0.000 1.083 302 L CA 0.964 55.760 54.840 -0.073 0.000 0.752 302 L CB -0.297 41.729 42.059 -0.054 0.000 0.899 302 L HN 0.268 nan 8.230 nan 0.000 0.433 303 V N -0.234 119.631 119.914 -0.081 0.000 2.331 303 V HA -0.142 3.980 4.120 0.003 0.000 0.242 303 V C 2.672 178.724 176.094 -0.070 0.000 1.034 303 V CA 1.951 64.203 62.300 -0.079 0.000 1.027 303 V CB -0.654 31.104 31.823 -0.108 0.000 0.667 303 V HN 0.538 nan 8.190 nan 0.000 0.457 304 E N -0.256 119.900 120.200 -0.073 0.000 2.511 304 E HA 0.145 4.496 4.350 0.003 0.000 0.196 304 E C 1.571 178.144 176.600 -0.045 0.000 1.066 304 E CA 1.443 57.808 56.400 -0.058 0.000 0.871 304 E CB -0.823 28.842 29.700 -0.057 0.000 0.863 304 E HN 0.846 nan 8.360 nan 0.000 0.520 305 R N -0.428 120.045 120.500 -0.045 0.000 3.936 305 R HA -0.160 4.182 4.340 0.003 0.000 0.366 305 R C 1.313 177.598 176.300 -0.025 0.000 1.158 305 R CA 2.174 58.254 56.100 -0.032 0.000 0.969 305 R CB -3.126 27.159 30.300 -0.025 0.000 1.504 305 R HN 1.575 nan 8.270 nan 0.000 0.538 306 T N -1.440 113.096 114.554 -0.030 0.000 2.937 306 T HA 0.360 4.712 4.350 0.003 0.000 0.316 306 T C -0.309 174.389 174.700 -0.003 0.000 1.079 306 T CA -0.255 61.836 62.100 -0.016 0.000 1.131 306 T CB 1.122 69.979 68.868 -0.018 0.000 1.000 306 T HN 0.318 nan 8.240 nan 0.000 0.549 307 P HA -0.082 nan 4.420 nan 0.000 0.214 307 P C 0.421 177.764 177.300 0.071 0.000 1.163 307 P CA 1.121 64.247 63.100 0.044 0.000 0.883 307 P CB -0.068 31.665 31.700 0.055 0.000 0.788 308 H N 0.207 119.270 119.070 -0.012 0.000 2.597 308 H HA 0.292 4.849 4.556 0.003 0.000 0.303 308 H C -0.912 174.386 175.328 -0.050 0.000 1.057 308 H CA -0.641 55.402 56.048 -0.008 0.000 1.261 308 H CB 0.609 30.368 29.762 -0.004 0.000 1.397 308 H HN -0.241 nan 8.280 nan 0.000 0.461 309 V N 7.979 127.647 119.914 -0.411 0.000 2.509 309 V HA 0.153 4.275 4.120 0.003 0.000 0.284 309 V C -1.738 174.003 176.094 -0.590 0.000 1.047 309 V CA -1.475 60.535 62.300 -0.482 0.000 0.952 309 V CB 1.446 32.915 31.823 -0.591 0.000 0.988 309 V HN 0.758 nan 8.190 nan 0.000 0.469 310 P HA 0.168 nan 4.420 nan 0.000 0.249 310 P C 0.313 177.526 177.300 -0.145 0.000 1.593 310 P CA -0.039 62.951 63.100 -0.183 0.000 0.896 310 P CB -0.174 31.461 31.700 -0.107 0.000 1.581 311 Y N 0.482 120.733 120.300 -0.081 0.000 2.151 311 Y HA -0.238 4.314 4.550 0.002 0.000 0.284 311 Y C 2.401 178.288 175.900 -0.022 0.000 1.166 311 Y CA 1.343 59.415 58.100 -0.048 0.000 1.163 311 Y CB -0.697 37.729 38.460 -0.057 0.000 0.974 311 Y HN -0.016 nan 8.280 nan 0.000 0.511 312 R N 0.546 121.137 120.500 0.153 0.000 2.159 312 R HA -0.190 4.152 4.340 0.003 0.000 0.237 312 R C 1.877 178.217 176.300 0.065 0.000 1.131 312 R CA 1.335 57.496 56.100 0.101 0.000 0.982 312 R CB -0.627 29.736 30.300 0.106 0.000 0.868 312 R HN 0.526 nan 8.270 nan 0.000 0.453 313 E N 0.680 120.914 120.200 0.056 0.000 2.265 313 E HA -0.086 4.266 4.350 0.003 0.000 0.196 313 E C 0.373 176.984 176.600 0.017 0.000 0.996 313 E CA 1.038 57.457 56.400 0.032 0.000 0.832 313 E CB 0.169 29.883 29.700 0.023 0.000 0.756 313 E HN 0.287 nan 8.360 nan 0.000 0.491 314 S N -1.501 114.209 115.700 0.018 0.000 2.595 314 S HA 0.314 4.785 4.470 0.003 0.000 0.281 314 S C 0.477 175.077 174.600 -0.001 0.000 1.117 314 S CA -1.057 57.144 58.200 0.002 0.000 0.873 314 S CB 1.872 65.066 63.200 -0.011 0.000 1.108 314 S HN -0.216 nan 8.310 nan 0.000 0.477 315 K N 0.361 120.752 120.400 -0.015 0.000 2.063 315 K HA -0.086 4.236 4.320 0.003 0.000 0.208 315 K C 1.804 178.395 176.600 -0.015 0.000 1.048 315 K CA 1.220 57.493 56.287 -0.023 0.000 0.928 315 K CB -0.951 31.533 32.500 -0.027 0.000 0.713 315 K HN 0.576 nan 8.250 nan 0.000 0.442 316 L N 1.607 122.809 121.223 -0.035 0.000 2.027 316 L HA -0.154 4.188 4.340 0.003 0.000 0.206 316 L C 2.298 179.186 176.870 0.029 0.000 1.074 316 L CA 2.302 57.116 54.840 -0.044 0.000 0.745 316 L CB -1.045 40.895 42.059 -0.197 0.000 0.898 316 L HN 0.367 nan 8.230 nan 0.000 0.433 317 T N -3.509 111.073 114.554 0.047 0.000 2.951 317 T HA -0.105 4.247 4.350 0.003 0.000 0.268 317 T C 2.028 176.826 174.700 0.163 0.000 1.073 317 T CA 0.828 63.013 62.100 0.141 0.000 1.134 317 T CB -0.418 68.528 68.868 0.129 0.000 0.884 317 T HN 0.321 nan 8.240 nan 0.000 0.479 318 R N 0.581 121.133 120.500 0.088 0.000 2.075 318 R HA 0.163 4.505 4.340 0.003 0.000 0.232 318 R C 2.475 178.781 176.300 0.009 0.000 1.126 318 R CA 1.378 57.505 56.100 0.045 0.000 0.963 318 R CB -0.529 29.783 30.300 0.019 0.000 0.858 318 R HN 0.403 nan 8.270 nan 0.000 0.435 319 I N 0.765 121.343 120.570 0.014 0.000 2.226 319 I HA -0.276 3.896 4.170 0.003 0.000 0.245 319 I C 1.878 177.998 176.117 0.005 0.000 1.100 319 I CA 1.385 62.687 61.300 0.003 0.000 1.374 319 I CB -0.053 37.952 38.000 0.007 0.000 1.057 319 I HN 0.171 nan 8.210 nan 0.000 0.413 320 L N -0.307 120.941 121.223 0.041 0.000 2.529 320 L HA -0.018 4.324 4.340 0.003 0.000 0.223 320 L C 2.385 179.267 176.870 0.019 0.000 1.113 320 L CA 0.174 55.046 54.840 0.053 0.000 0.861 320 L CB -0.429 41.718 42.059 0.146 0.000 1.012 320 L HN 0.284 nan 8.230 nan 0.000 0.461 321 Q N 0.986 120.756 119.800 -0.050 0.000 2.118 321 Q HA -0.334 4.007 4.340 0.003 0.000 0.211 321 Q C 1.695 177.530 176.000 -0.276 0.000 0.998 321 Q CA 2.408 57.998 55.803 -0.356 0.000 0.872 321 Q CB -0.042 28.343 28.738 -0.588 0.000 0.925 321 Q HN 0.406 nan 8.270 nan 0.000 0.414 322 D N -0.347 119.957 120.400 -0.159 0.000 2.133 322 D HA -0.154 4.488 4.640 0.003 0.000 0.192 322 D C 1.747 178.006 176.300 -0.068 0.000 1.001 322 D CA 1.922 55.858 54.000 -0.106 0.000 0.844 322 D CB -0.175 40.586 40.800 -0.066 0.000 0.944 322 D HN 0.462 nan 8.370 nan 0.000 0.447 323 S N -1.223 114.453 115.700 -0.040 0.000 2.577 323 S HA 0.208 4.679 4.470 0.003 0.000 0.219 323 S C 0.837 175.446 174.600 0.015 0.000 0.962 323 S CA -0.412 57.781 58.200 -0.013 0.000 0.921 323 S CB 0.258 63.445 63.200 -0.021 0.000 0.789 323 S HN 0.059 nan 8.310 nan 0.000 0.497 324 L N -0.114 121.127 121.223 0.029 0.000 2.313 324 L HA 0.779 5.121 4.340 0.003 0.000 0.268 324 L C 1.277 178.198 176.870 0.084 0.000 1.010 324 L CA -0.062 54.840 54.840 0.103 0.000 0.814 324 L CB 1.671 43.870 42.059 0.233 0.000 1.304 324 L HN 0.330 nan 8.230 nan 0.000 0.441 325 G N -0.689 108.179 108.800 0.115 0.000 2.705 325 G HA2 0.069 4.031 3.960 0.003 0.000 0.193 325 G HA3 0.069 4.031 3.960 0.003 0.000 0.193 325 G C 0.706 175.632 174.900 0.045 0.000 1.015 325 G CA -0.060 45.098 45.100 0.096 0.000 0.743 325 G HN 1.353 nan 8.290 nan 0.000 0.476 326 G N -0.053 108.761 108.800 0.023 0.000 2.253 326 G HA2 -0.197 3.764 3.960 0.003 0.000 0.209 326 G HA3 -0.197 3.764 3.960 0.003 0.000 0.209 326 G C 1.144 176.023 174.900 -0.035 0.000 0.997 326 G CA 0.889 45.987 45.100 -0.004 0.000 0.640 326 G HN 0.929 nan 8.290 nan 0.000 0.496 327 R N 0.362 120.839 120.500 -0.038 0.000 2.120 327 R HA 0.097 4.438 4.340 0.003 0.000 0.234 327 R C 1.495 177.709 176.300 -0.143 0.000 1.123 327 R CA 1.565 57.618 56.100 -0.079 0.000 0.975 327 R CB -0.383 29.889 30.300 -0.048 0.000 0.866 327 R HN 0.487 nan 8.270 nan 0.000 0.446 328 T N 0.064 114.562 114.554 -0.094 0.000 2.940 328 T HA 0.324 4.676 4.350 0.003 0.000 0.288 328 T C -0.454 174.208 174.700 -0.064 0.000 1.033 328 T CA -0.938 61.098 62.100 -0.106 0.000 1.033 328 T CB 1.445 70.290 68.868 -0.038 0.000 1.079 328 T HN 0.033 nan 8.240 nan 0.000 0.496 329 R N 2.208 122.668 120.500 -0.066 0.000 2.489 329 R HA 0.411 4.753 4.340 0.003 0.000 0.287 329 R C -0.284 176.011 176.300 -0.008 0.000 1.053 329 R CA 0.051 56.130 56.100 -0.035 0.000 1.036 329 R CB 0.464 30.741 30.300 -0.038 0.000 0.966 329 R HN 0.575 nan 8.270 nan 0.000 0.432 330 T N 1.394 115.959 114.554 0.019 0.000 2.848 330 T HA 0.368 4.720 4.350 0.003 0.000 0.285 330 T C -0.717 174.031 174.700 0.081 0.000 0.995 330 T CA -0.626 61.509 62.100 0.059 0.000 0.970 330 T CB 1.855 70.793 68.868 0.116 0.000 0.976 330 T HN 0.393 nan 8.240 nan 0.000 0.441 331 S N 2.219 117.977 115.700 0.096 0.000 2.538 331 S HA 0.667 5.139 4.470 0.003 0.000 0.288 331 S C -0.736 173.985 174.600 0.202 0.000 1.108 331 S CA -0.697 57.570 58.200 0.112 0.000 0.971 331 S CB 0.992 64.228 63.200 0.059 0.000 1.041 331 S HN 0.563 nan 8.310 nan 0.000 0.483 332 I N 2.874 123.552 120.570 0.180 0.000 2.389 332 I HA 0.435 4.607 4.170 0.003 0.000 0.288 332 I C -0.887 175.306 176.117 0.125 0.000 0.999 332 I CA -0.512 60.910 61.300 0.203 0.000 1.129 332 I CB 1.391 39.470 38.000 0.133 0.000 1.288 332 I HN 0.480 nan 8.210 nan 0.000 0.444 333 I N 6.161 126.814 120.570 0.138 0.000 2.287 333 I HA 0.350 4.521 4.170 0.003 0.000 0.290 333 I C 0.532 176.708 176.117 0.099 0.000 1.069 333 I CA -0.270 61.084 61.300 0.091 0.000 1.237 333 I CB 1.088 39.128 38.000 0.066 0.000 1.418 333 I HN 0.606 nan 8.210 nan 0.000 0.481 334 A N 5.118 127.962 122.820 0.040 0.000 2.302 334 A HA 0.499 4.820 4.320 0.003 0.000 0.295 334 A C 0.506 178.103 177.584 0.023 0.000 1.235 334 A CA -0.386 51.686 52.037 0.060 0.000 0.876 334 A CB -0.062 18.915 19.000 -0.038 0.000 1.133 334 A HN 0.698 nan 8.150 nan 0.000 0.533 335 T N 1.174 115.753 114.554 0.042 0.000 2.845 335 T HA 0.660 5.012 4.350 0.003 0.000 0.288 335 T C 0.025 174.720 174.700 -0.009 0.000 0.980 335 T CA -0.435 61.674 62.100 0.014 0.000 1.071 335 T CB 0.436 69.314 68.868 0.016 0.000 0.941 335 T HN 0.826 nan 8.240 nan 0.000 0.487 336 I N -0.733 119.827 120.570 -0.016 0.000 3.145 336 I HA 0.811 4.983 4.170 0.003 0.000 0.313 336 I C -0.261 175.830 176.117 -0.043 0.000 1.122 336 I CA -1.269 60.015 61.300 -0.026 0.000 0.987 336 I CB 2.262 40.251 38.000 -0.019 0.000 1.236 336 I HN 0.673 nan 8.210 nan 0.000 0.453 337 S N 1.948 117.620 115.700 -0.047 0.000 2.608 337 S HA 0.613 5.084 4.470 0.003 0.000 0.291 337 S C -1.911 172.631 174.600 -0.096 0.000 1.146 337 S CA -1.526 56.630 58.200 -0.073 0.000 1.043 337 S CB 1.458 64.635 63.200 -0.039 0.000 1.037 337 S HN 0.665 nan 8.310 nan 0.000 0.520 338 P HA 0.215 nan 4.420 nan 0.000 0.240 338 P C 0.206 177.443 177.300 -0.105 0.000 1.190 338 P CA 0.173 63.114 63.100 -0.265 0.000 0.781 338 P CB -0.178 31.126 31.700 -0.659 0.000 0.931 339 A N 0.467 123.301 122.820 0.023 0.000 2.425 339 A HA 0.268 4.589 4.320 0.003 0.000 0.249 339 A C 1.899 179.577 177.584 0.157 0.000 1.084 339 A CA 0.211 52.401 52.037 0.256 0.000 0.781 339 A CB 0.094 19.277 19.000 0.306 0.000 1.019 339 A HN 0.107 nan 8.150 nan 0.000 0.490 340 S N 1.611 117.417 115.700 0.177 0.000 2.383 340 S HA -0.189 4.283 4.470 0.003 0.000 0.229 340 S C 1.853 176.496 174.600 0.071 0.000 1.030 340 S CA 1.860 60.129 58.200 0.114 0.000 1.002 340 S CB -0.626 62.638 63.200 0.107 0.000 0.829 340 S HN 0.946 nan 8.310 nan 0.000 0.467 341 L N 2.331 123.592 121.223 0.063 0.000 2.081 341 L HA -0.086 4.256 4.340 0.003 0.000 0.212 341 L C 1.139 178.031 176.870 0.036 0.000 1.080 341 L CA 2.153 57.016 54.840 0.038 0.000 0.754 341 L CB -0.946 41.133 42.059 0.033 0.000 0.893 341 L HN 0.386 nan 8.230 nan 0.000 0.433 342 N N -0.995 117.731 118.700 0.044 0.000 2.313 342 N HA 0.013 4.754 4.740 0.003 0.000 0.207 342 N C 1.317 176.847 175.510 0.033 0.000 1.141 342 N CA 0.213 53.282 53.050 0.030 0.000 0.830 342 N CB 0.050 38.551 38.487 0.023 0.000 1.008 342 N HN 0.224 nan 8.380 nan 0.000 0.481 343 L N 1.158 122.407 121.223 0.043 0.000 1.991 343 L HA -0.288 4.053 4.340 0.003 0.000 0.221 343 L C 1.913 178.810 176.870 0.046 0.000 1.079 343 L CA 1.982 56.852 54.840 0.049 0.000 0.778 343 L CB -0.325 41.764 42.059 0.051 0.000 0.893 343 L HN 0.174 nan 8.230 nan 0.000 0.437 344 E N -0.436 119.787 120.200 0.038 0.000 2.077 344 E HA -0.189 4.162 4.350 0.003 0.000 0.193 344 E C 2.207 178.828 176.600 0.036 0.000 0.989 344 E CA 1.182 57.605 56.400 0.039 0.000 0.800 344 E CB -0.318 29.401 29.700 0.031 0.000 0.746 344 E HN 0.576 nan 8.360 nan 0.000 0.452 345 E N 0.089 120.302 120.200 0.023 0.000 2.107 345 E HA -0.060 4.292 4.350 0.003 0.000 0.191 345 E C 2.121 178.731 176.600 0.017 0.000 0.982 345 E CA 0.825 57.232 56.400 0.012 0.000 0.809 345 E CB -0.369 29.325 29.700 -0.010 0.000 0.756 345 E HN 0.204 nan 8.360 nan 0.000 0.459 346 T N 1.948 116.514 114.554 0.021 0.000 2.674 346 T HA -0.090 4.262 4.350 0.003 0.000 0.265 346 T C 2.113 176.830 174.700 0.028 0.000 1.039 346 T CA 0.849 62.961 62.100 0.021 0.000 1.150 346 T CB -0.277 68.607 68.868 0.027 0.000 0.864 346 T HN 0.095 nan 8.240 nan 0.000 0.427 347 L N 0.792 122.049 121.223 0.055 0.000 2.042 347 L HA -0.152 4.189 4.340 0.003 0.000 0.210 347 L C 2.873 179.777 176.870 0.057 0.000 1.076 347 L CA 1.245 56.132 54.840 0.079 0.000 0.749 347 L CB -0.653 41.472 42.059 0.111 0.000 0.893 347 L HN 0.293 nan 8.230 nan 0.000 0.432 348 S N -0.975 114.763 115.700 0.064 0.000 2.368 348 S HA -0.186 4.285 4.470 0.003 0.000 0.225 348 S C 1.989 176.660 174.600 0.118 0.000 1.030 348 S CA 1.964 60.217 58.200 0.087 0.000 0.999 348 S CB -0.153 63.091 63.200 0.074 0.000 0.844 348 S HN 0.420 nan 8.310 nan 0.000 0.459 349 T N 2.901 117.514 114.554 0.097 0.000 2.674 349 T HA -0.020 4.332 4.350 0.003 0.000 0.265 349 T C 1.742 176.496 174.700 0.089 0.000 1.039 349 T CA 1.599 63.796 62.100 0.162 0.000 1.150 349 T CB -0.488 68.436 68.868 0.094 0.000 0.864 349 T HN 0.320 nan 8.240 nan 0.000 0.427 350 L N 0.849 122.037 121.223 -0.060 0.000 2.012 350 L HA -0.127 4.214 4.340 0.003 0.000 0.210 350 L C 2.920 179.654 176.870 -0.227 0.000 1.073 350 L CA 1.234 55.911 54.840 -0.273 0.000 0.748 350 L CB -0.569 41.110 42.059 -0.633 0.000 0.891 350 L HN 0.184 nan 8.230 nan 0.000 0.431 351 E N -0.542 119.604 120.200 -0.089 0.000 2.085 351 E HA -0.264 4.087 4.350 0.003 0.000 0.194 351 E C 1.957 178.644 176.600 0.144 0.000 0.994 351 E CA 1.469 57.929 56.400 0.101 0.000 0.801 351 E CB -0.423 29.364 29.700 0.144 0.000 0.743 351 E HN 0.509 nan 8.360 nan 0.000 0.453 352 Y N 1.435 121.730 120.300 -0.008 0.000 2.070 352 Y HA -0.277 4.274 4.550 0.003 0.000 0.280 352 Y C 2.420 178.246 175.900 -0.124 0.000 1.148 352 Y CA 2.178 60.219 58.100 -0.099 0.000 1.125 352 Y CB -0.527 37.810 38.460 -0.205 0.000 0.975 352 Y HN 0.031 nan 8.280 nan 0.000 0.492 353 A N -0.356 122.507 122.820 0.071 0.000 1.917 353 A HA -0.328 3.994 4.320 0.003 0.000 0.219 353 A C 2.310 179.998 177.584 0.173 0.000 1.182 353 A CA 2.149 54.196 52.037 0.018 0.000 0.633 353 A CB -1.486 17.447 19.000 -0.112 0.000 0.819 353 A HN 0.801 nan 8.150 nan 0.000 0.448 354 H N -0.949 118.236 119.070 0.192 0.000 2.389 354 H HA -0.002 4.555 4.556 0.003 0.000 0.299 354 H C 2.257 177.607 175.328 0.037 0.000 1.081 354 H CA 1.531 57.695 56.048 0.193 0.000 1.345 354 H CB 0.020 29.906 29.762 0.208 0.000 1.393 354 H HN 0.462 nan 8.280 nan 0.000 0.520 355 R N -0.105 120.366 120.500 -0.048 0.000 2.235 355 R HA 0.012 4.353 4.340 0.003 0.000 0.213 355 R C 2.220 178.379 176.300 -0.236 0.000 1.059 355 R CA 0.761 56.766 56.100 -0.158 0.000 0.997 355 R CB 0.113 30.317 30.300 -0.160 0.000 0.884 355 R HN 0.280 nan 8.270 nan 0.000 0.462 356 A N 0.061 122.725 122.820 -0.261 0.000 2.021 356 A HA 0.016 4.338 4.320 0.003 0.000 0.216 356 A C 0.725 178.222 177.584 -0.144 0.000 1.163 356 A CA 0.672 52.559 52.037 -0.250 0.000 0.676 356 A CB 0.305 19.129 19.000 -0.294 0.000 0.818 356 A HN 0.093 nan 8.150 nan 0.000 0.453 357 K N 0.254 120.586 120.400 -0.113 0.000 2.729 357 K HA 0.153 4.474 4.320 0.003 0.000 0.269 357 K C -1.721 174.782 176.600 -0.162 0.000 1.065 357 K CA -0.271 55.960 56.287 -0.092 0.000 1.000 357 K CB 0.426 32.917 32.500 -0.015 0.000 1.283 357 K HN 0.255 nan 8.250 nan 0.000 0.491 358 N N 4.793 123.345 118.700 -0.246 0.000 2.400 358 N HA 0.168 4.910 4.740 0.003 0.000 0.267 358 N C -0.743 174.641 175.510 -0.210 0.000 1.208 358 N CA -0.011 52.799 53.050 -0.399 0.000 0.951 358 N CB 0.329 38.623 38.487 -0.321 0.000 1.227 358 N HN 0.410 nan 8.380 nan 0.000 0.488 359 I N 3.608 124.077 120.570 -0.168 0.000 2.354 359 I HA 0.215 4.386 4.170 0.003 0.000 0.292 359 I C -0.245 175.863 176.117 -0.016 0.000 0.989 359 I CA -1.018 60.239 61.300 -0.071 0.000 1.188 359 I CB 1.402 39.360 38.000 -0.069 0.000 1.342 359 I HN 0.342 nan 8.210 nan 0.000 0.457 360 L N 6.968 128.179 121.223 -0.020 0.000 2.371 360 L HA 0.299 4.641 4.340 0.003 0.000 0.272 360 L C 0.011 176.860 176.870 -0.036 0.000 1.124 360 L CA 0.137 54.971 54.840 -0.010 0.000 0.816 360 L CB 0.577 42.626 42.059 -0.017 0.000 1.129 360 L HN 0.516 nan 8.230 nan 0.000 0.448 361 N N 2.875 121.544 118.700 -0.052 0.000 2.453 361 N HA 0.089 4.830 4.740 0.003 0.000 0.253 361 N C 0.322 175.803 175.510 -0.050 0.000 1.252 361 N CA -0.098 52.911 53.050 -0.068 0.000 0.917 361 N CB 0.610 39.040 38.487 -0.095 0.000 1.117 361 N HN 0.548 nan 8.380 nan 0.000 0.442 362 K N -0.015 120.358 120.400 -0.046 0.000 2.005 362 K HA 0.129 4.451 4.320 0.003 0.000 0.206 362 K C -1.287 175.294 176.600 -0.032 0.000 1.044 362 K CA 0.877 57.144 56.287 -0.035 0.000 0.942 362 K CB -0.350 32.132 32.500 -0.030 0.000 0.727 362 K HN 0.659 nan 8.250 nan 0.000 0.439 363 P HA 0.000 nan 4.420 nan 0.000 0.216 363 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 363 P CB 0.000 31.686 31.700 -0.024 0.000 0.726