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 3m1l_1_B DATA FIRST_RESID 33 DATA SEQUENCE TLRRYRAGEP PLTGSLLIGG AGRVVEPLRA ALEKDYDLVX XXXXXXXXXS DATA SEQUENCE FGGLVFDATG ITEPAGLKGL HEFFTPVLRN LGRCGRVVVV GGTPEAAAST DATA SEQUENCE NERIAQRALE GFTRSLGKEL RRGATTALVY LSPDAKPAAT GLESTMRFLL DATA SEQUENCE SAKSAYVDGQ VFSVGADDST PPADWEKPLD GKVAIVTGAA RGIGATIAEV DATA SEQUENCE FARDGAHVVA IDVESAAENL AETASKVGGT ALWLDVTADD AVDKISEHLR DATA SEQUENCE DHHGGKADIL VNNAGITXXX XXXXXXXXRW DAVLAVNLLA PLRLTEGLVG DATA SEQUENCE NGSIGEGGRV IGLSSIXXXX XXXXQTNYAT TKAGMIGITQ ALAPGLAAKG DATA SEQUENCE ITINAVAPGF IEXXXXXXXX XXXXXXXXXX XXXXXXGQPV DVAEAIAYFA DATA SEQUENCE SPASNAVTGN VIRVC 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.712 174.700 0.021 0.000 1.109 33 T CA 0.000 62.114 62.100 0.024 0.000 1.349 33 T CB 0.000 68.890 68.868 0.036 0.000 0.612 34 L N 1.405 122.648 121.223 0.035 0.000 2.410 34 L HA 0.513 4.853 4.340 0.000 0.000 0.273 34 L C 0.921 177.816 176.870 0.042 0.000 1.152 34 L CA -0.041 54.812 54.840 0.021 0.000 0.855 34 L CB 0.481 42.551 42.059 0.020 0.000 1.129 34 L HN 0.665 nan 8.230 nan 0.000 0.463 35 R N 4.542 125.055 120.500 0.021 0.000 2.347 35 R HA 0.292 4.632 4.340 0.000 0.000 0.304 35 R C -0.440 175.895 176.300 0.058 0.000 1.072 35 R CA -0.432 55.687 56.100 0.031 0.000 0.980 35 R CB 0.285 30.594 30.300 0.014 0.000 0.986 35 R HN 0.553 nan 8.270 nan 0.000 0.448 36 R N 2.907 123.452 120.500 0.075 0.000 2.810 36 R HA 0.135 4.475 4.340 0.000 0.000 0.245 36 R C -0.724 175.654 176.300 0.130 0.000 1.168 36 R CA -0.893 55.277 56.100 0.117 0.000 1.096 36 R CB 0.318 30.695 30.300 0.128 0.000 1.259 36 R HN 0.567 nan 8.270 nan 0.000 0.518 37 Y N 0.822 121.148 120.300 0.043 0.000 2.319 37 Y HA 0.375 4.925 4.550 0.000 0.000 0.328 37 Y C -0.480 175.441 175.900 0.035 0.000 1.133 37 Y CA -0.029 58.093 58.100 0.037 0.000 1.265 37 Y CB 0.815 39.307 38.460 0.054 0.000 1.218 37 Y HN 0.376 nan 8.280 nan 0.000 0.508 38 R N 4.188 124.275 120.500 -0.688 0.000 2.774 38 R HA 0.698 5.038 4.340 0.000 0.000 0.272 38 R C -0.102 175.817 176.300 -0.634 0.000 1.000 38 R CA -0.521 55.192 56.100 -0.646 0.000 0.906 38 R CB 1.703 31.849 30.300 -0.257 0.000 1.227 38 R HN 1.065 nan 8.270 nan 0.000 0.468 39 A N 0.462 123.031 122.820 -0.419 0.000 5.778 39 A HA -0.252 4.068 4.320 0.000 0.000 0.313 39 A C 0.913 178.415 177.584 -0.136 0.000 1.849 39 A CA 1.249 53.163 52.037 -0.206 0.000 0.746 39 A CB -1.605 17.320 19.000 -0.125 0.000 1.308 39 A HN 1.022 nan 8.150 nan 0.000 0.397 40 G N -0.690 108.071 108.800 -0.064 0.000 3.609 40 G HA2 0.456 4.416 3.960 0.000 0.000 0.280 40 G HA3 0.456 4.416 3.960 0.000 0.000 0.280 40 G C 0.087 174.967 174.900 -0.035 0.000 1.155 40 G CA 0.718 45.806 45.100 -0.020 0.000 0.876 40 G HN 0.742 nan 8.290 nan 0.000 0.535 41 E N 2.221 122.383 120.200 -0.063 0.000 2.414 41 E HA 0.154 4.504 4.350 0.000 0.000 0.263 41 E C -1.737 174.837 176.600 -0.045 0.000 1.000 41 E CA -1.156 55.209 56.400 -0.057 0.000 0.914 41 E CB 0.921 30.576 29.700 -0.075 0.000 0.948 41 E HN 0.218 nan 8.360 nan 0.000 0.444 42 P HA -0.023 nan 4.420 nan 0.000 0.269 42 P C -2.107 175.144 177.300 -0.083 0.000 1.209 42 P CA -1.020 62.028 63.100 -0.087 0.000 0.776 42 P CB 0.426 32.079 31.700 -0.079 0.000 0.876 43 P HA -0.026 nan 4.420 nan 0.000 0.217 43 P C 0.577 177.871 177.300 -0.010 0.000 1.151 43 P CA 1.248 64.292 63.100 -0.094 0.000 0.828 43 P CB 0.320 31.866 31.700 -0.257 0.000 0.788 44 L N -0.696 120.527 121.223 0.001 0.000 2.331 44 L HA 0.396 4.736 4.340 0.000 0.000 0.268 44 L C 0.559 177.447 176.870 0.029 0.000 1.015 44 L CA -0.659 54.214 54.840 0.055 0.000 0.807 44 L CB 1.356 43.492 42.059 0.129 0.000 1.293 44 L HN -0.221 nan 8.230 nan 0.000 0.451 45 T N -1.537 113.038 114.554 0.035 0.000 3.377 45 T HA 0.690 5.040 4.350 0.000 0.000 0.270 45 T C -0.050 174.671 174.700 0.035 0.000 1.586 45 T CA -0.374 61.739 62.100 0.022 0.000 1.487 45 T CB 0.158 69.032 68.868 0.010 0.000 0.994 45 T HN 0.981 nan 8.240 nan 0.000 0.689 46 G N 1.052 109.883 108.800 0.052 0.000 2.337 46 G HA2 0.421 4.381 3.960 0.000 0.000 0.298 46 G HA3 0.421 4.381 3.960 0.000 0.000 0.298 46 G C -0.695 174.276 174.900 0.118 0.000 1.335 46 G CA -0.420 44.720 45.100 0.067 0.000 0.875 46 G HN 0.799 nan 8.290 nan 0.000 0.579 47 S N -1.286 114.506 115.700 0.154 0.000 2.645 47 S HA 0.731 5.201 4.470 0.000 0.000 0.266 47 S C -0.323 174.446 174.600 0.282 0.000 1.258 47 S CA -0.513 57.807 58.200 0.201 0.000 0.990 47 S CB 1.783 65.089 63.200 0.177 0.000 0.967 47 S HN 1.623 nan 8.310 nan 0.000 0.556 48 L N 1.391 122.737 121.223 0.206 0.000 2.319 48 L HA 0.630 4.970 4.340 0.000 0.000 0.281 48 L C -1.162 175.745 176.870 0.062 0.000 1.005 48 L CA -0.919 53.987 54.840 0.110 0.000 0.828 48 L CB 1.185 43.276 42.059 0.054 0.000 1.227 48 L HN 0.766 nan 8.230 nan 0.000 0.415 49 L N 6.894 128.091 121.223 -0.045 0.000 2.262 49 L HA 0.585 4.925 4.340 0.000 0.000 0.288 49 L C -0.988 175.876 176.870 -0.012 0.000 1.035 49 L CA 0.120 54.919 54.840 -0.069 0.000 0.820 49 L CB 0.673 42.524 42.059 -0.348 0.000 1.204 49 L HN 0.570 nan 8.230 nan 0.000 0.424 50 I N 5.938 126.500 120.570 -0.013 0.000 2.307 50 I HA 0.591 4.761 4.170 0.000 0.000 0.289 50 I C 0.745 176.811 176.117 -0.084 0.000 1.021 50 I CA -0.056 61.203 61.300 -0.068 0.000 1.224 50 I CB 1.020 38.956 38.000 -0.106 0.000 1.376 50 I HN 0.763 nan 8.210 nan 0.000 0.470 51 G N 3.217 111.894 108.800 -0.206 0.000 3.262 51 G HA2 0.836 4.796 3.960 0.000 0.000 0.229 51 G HA3 0.836 4.796 3.960 0.000 0.000 0.229 51 G C -0.181 174.341 174.900 -0.630 0.000 1.280 51 G CA -0.442 44.509 45.100 -0.249 0.000 0.951 51 G HN 0.926 nan 8.290 nan 0.000 0.589 52 G N -1.775 106.665 108.800 -0.600 0.000 2.698 52 G HA2 0.464 4.424 3.960 0.000 0.000 0.225 52 G HA3 0.464 4.424 3.960 0.000 0.000 0.225 52 G C -0.197 174.424 174.900 -0.465 0.000 1.345 52 G CA 0.233 44.805 45.100 -0.879 0.000 0.871 52 G HN 2.229 nan 8.290 nan 0.000 0.540 53 A N -0.766 121.781 122.820 -0.455 0.000 2.455 53 A HA 1.245 5.565 4.320 0.000 0.000 0.300 53 A C 0.660 178.099 177.584 -0.241 0.000 1.040 53 A CA 1.147 53.035 52.037 -0.249 0.000 0.697 53 A CB 1.347 20.262 19.000 -0.141 0.000 1.265 53 A HN 2.985 nan 8.150 nan 0.000 0.407 54 G N 1.091 109.786 108.800 -0.175 0.000 2.356 54 G HA2 0.272 4.232 3.960 0.000 0.000 0.266 54 G HA3 0.272 4.232 3.960 0.000 0.000 0.266 54 G C 0.110 174.945 174.900 -0.108 0.000 1.312 54 G CA -0.032 44.988 45.100 -0.134 0.000 0.922 54 G HN 1.376 nan 8.290 nan 0.000 0.480 55 R N -0.498 119.950 120.500 -0.087 0.000 2.310 55 R HA 0.455 4.795 4.340 0.000 0.000 0.202 55 R C 0.924 177.184 176.300 -0.066 0.000 0.933 55 R CA 1.018 57.080 56.100 -0.063 0.000 1.054 55 R CB 0.189 30.464 30.300 -0.041 0.000 0.985 55 R HN 0.287 nan 8.270 nan 0.000 0.489 56 V N -0.400 119.457 119.914 -0.095 0.000 3.484 56 V HA -0.031 4.089 4.120 0.000 0.000 0.252 56 V C 1.905 177.931 176.094 -0.114 0.000 1.282 56 V CA 0.445 62.689 62.300 -0.093 0.000 1.104 56 V CB 1.053 32.820 31.823 -0.093 0.000 0.868 56 V HN 0.211 nan 8.190 nan 0.000 0.457 57 V N 0.643 120.468 119.914 -0.148 0.000 2.282 57 V HA -0.246 3.874 4.120 0.000 0.000 0.249 57 V C 2.559 178.589 176.094 -0.108 0.000 1.057 57 V CA 2.563 64.769 62.300 -0.156 0.000 1.032 57 V CB -0.123 31.580 31.823 -0.200 0.000 0.645 57 V HN 0.596 nan 8.190 nan 0.000 0.447 58 E N 0.232 120.382 120.200 -0.084 0.000 2.015 58 E HA -0.091 4.259 4.350 0.000 0.000 0.191 58 E C 0.364 176.934 176.600 -0.049 0.000 0.991 58 E CA 1.820 58.185 56.400 -0.058 0.000 0.802 58 E CB -2.038 27.636 29.700 -0.045 0.000 0.759 58 E HN 0.579 nan 8.360 nan 0.000 0.447 59 P HA -0.130 nan 4.420 nan 0.000 0.216 59 P C 1.850 179.125 177.300 -0.042 0.000 1.150 59 P CA 1.057 64.137 63.100 -0.033 0.000 0.837 59 P CB -0.088 31.596 31.700 -0.028 0.000 0.786 60 L N -1.004 120.179 121.223 -0.066 0.000 2.141 60 L HA -0.109 4.231 4.340 0.000 0.000 0.209 60 L C 2.876 179.692 176.870 -0.090 0.000 1.094 60 L CA 1.331 56.118 54.840 -0.089 0.000 0.763 60 L CB -0.335 41.653 42.059 -0.117 0.000 0.908 60 L HN -0.079 nan 8.230 nan 0.000 0.437 61 R N -0.341 120.115 120.500 -0.073 0.000 2.073 61 R HA -0.142 4.198 4.340 0.000 0.000 0.234 61 R C 2.322 178.603 176.300 -0.031 0.000 1.134 61 R CA 1.443 57.510 56.100 -0.055 0.000 0.952 61 R CB -0.522 29.751 30.300 -0.044 0.000 0.850 61 R HN 0.314 nan 8.270 nan 0.000 0.433 62 A N 1.172 123.978 122.820 -0.022 0.000 1.969 62 A HA -0.005 4.315 4.320 0.000 0.000 0.218 62 A C 2.314 179.902 177.584 0.007 0.000 1.169 62 A CA 1.432 53.467 52.037 -0.003 0.000 0.635 62 A CB -0.427 18.572 19.000 -0.001 0.000 0.810 62 A HN 0.395 nan 8.150 nan 0.000 0.445 63 A N -0.496 122.320 122.820 -0.006 0.000 1.968 63 A HA 0.140 4.460 4.320 0.000 0.000 0.217 63 A C 1.922 179.507 177.584 0.002 0.000 1.169 63 A CA 1.315 53.355 52.037 0.005 0.000 0.638 63 A CB -0.330 18.662 19.000 -0.013 0.000 0.812 63 A HN 0.458 nan 8.150 nan 0.000 0.446 64 L N -0.489 120.718 121.223 -0.027 0.000 2.590 64 L HA 0.047 4.387 4.340 0.000 0.000 0.227 64 L C 2.204 179.134 176.870 0.100 0.000 1.099 64 L CA 0.748 55.586 54.840 -0.004 0.000 0.872 64 L CB -0.343 41.572 42.059 -0.240 0.000 1.088 64 L HN 0.634 nan 8.230 nan 0.000 0.479 65 E N 1.475 121.709 120.200 0.056 0.000 2.209 65 E HA -0.303 4.047 4.350 0.000 0.000 0.196 65 E C 1.969 178.618 176.600 0.081 0.000 0.993 65 E CA 1.386 57.826 56.400 0.066 0.000 0.819 65 E CB -0.068 29.655 29.700 0.038 0.000 0.745 65 E HN 0.418 nan 8.360 nan 0.000 0.477 66 K N 0.746 121.195 120.400 0.080 0.000 2.031 66 K HA -0.129 4.191 4.320 0.000 0.000 0.205 66 K C 1.326 177.958 176.600 0.054 0.000 1.049 66 K CA 1.750 58.075 56.287 0.063 0.000 0.939 66 K CB 0.145 32.682 32.500 0.062 0.000 0.717 66 K HN -0.005 nan 8.250 nan 0.000 0.438 67 D N -1.041 119.404 120.400 0.075 0.000 2.289 67 D HA 0.018 4.658 4.640 0.000 0.000 0.207 67 D C -0.258 175.910 176.300 -0.221 0.000 0.966 67 D CA 0.810 54.773 54.000 -0.062 0.000 0.868 67 D CB 0.215 40.956 40.800 -0.099 0.000 0.943 67 D HN 0.177 nan 8.370 nan 0.000 0.514 68 Y N -0.374 119.912 120.300 -0.023 0.000 2.621 68 Y HA 0.322 4.872 4.550 0.000 0.000 0.334 68 Y C -0.051 175.850 175.900 0.001 0.000 1.074 68 Y CA -1.447 56.643 58.100 -0.016 0.000 1.149 68 Y CB 1.193 39.635 38.460 -0.031 0.000 1.302 68 Y HN -0.370 nan 8.280 nan 0.000 0.501 69 D N 1.617 122.116 120.400 0.164 0.000 2.428 69 D HA 0.253 4.893 4.640 0.000 0.000 0.221 69 D C -1.404 174.969 176.300 0.122 0.000 1.123 69 D CA -0.232 53.833 54.000 0.108 0.000 0.869 69 D CB 0.370 41.215 40.800 0.074 0.000 1.032 69 D HN 0.261 nan 8.370 nan 0.000 0.506 70 L N 5.283 126.565 121.223 0.098 0.000 2.350 70 L HA 0.488 4.828 4.340 0.000 0.000 0.275 70 L C 0.296 177.220 176.870 0.089 0.000 1.099 70 L CA 0.206 55.097 54.840 0.084 0.000 0.808 70 L CB 1.290 43.383 42.059 0.056 0.000 1.149 70 L HN 0.470 nan 8.230 nan 0.000 0.442 83 F N 1.110 121.062 119.950 0.002 0.000 2.539 83 F HA 0.766 5.293 4.527 0.000 0.000 0.318 83 F C 1.194 177.004 175.800 0.017 0.000 1.135 83 F CA -0.273 57.734 58.000 0.012 0.000 0.915 83 F CB 1.953 40.961 39.000 0.014 0.000 1.176 83 F HN 0.078 nan 8.300 nan 0.000 0.440 84 G N 1.372 110.332 108.800 0.268 0.000 2.595 84 G HA2 0.434 4.394 3.960 0.000 0.000 0.213 84 G HA3 0.434 4.394 3.960 0.000 0.000 0.213 84 G C 0.334 175.304 174.900 0.117 0.000 1.141 84 G CA 0.442 45.632 45.100 0.151 0.000 0.806 84 G HN 0.955 nan 8.290 nan 0.000 0.530 85 G N -0.548 108.323 108.800 0.118 0.000 2.768 85 G HA2 0.509 4.469 3.960 0.000 0.000 0.297 85 G HA3 0.509 4.469 3.960 0.000 0.000 0.297 85 G C -1.702 173.190 174.900 -0.013 0.000 1.430 85 G CA -0.716 44.408 45.100 0.040 0.000 1.030 85 G HN 0.165 nan 8.290 nan 0.000 0.553 86 L N 1.886 123.122 121.223 0.022 0.000 2.372 86 L HA 0.590 4.931 4.340 0.000 0.000 0.274 86 L C -0.520 176.458 176.870 0.181 0.000 0.988 86 L CA -1.063 53.827 54.840 0.083 0.000 0.833 86 L CB 2.192 44.376 42.059 0.208 0.000 1.236 86 L HN 0.270 nan 8.230 nan 0.000 0.410 87 V N 3.533 123.506 119.914 0.099 0.000 2.409 87 V HA 0.402 4.522 4.120 0.000 0.000 0.291 87 V C -0.847 175.183 176.094 -0.107 0.000 1.020 87 V CA -0.496 61.821 62.300 0.029 0.000 0.848 87 V CB 1.954 33.730 31.823 -0.078 0.000 0.990 87 V HN 0.452 nan 8.190 nan 0.000 0.430 88 F N 4.193 123.986 119.950 -0.261 0.000 2.449 88 F HA 0.547 5.074 4.527 0.000 0.000 0.342 88 F C -0.082 175.526 175.800 -0.320 0.000 1.127 88 F CA -0.808 56.822 58.000 -0.617 0.000 0.975 88 F CB 1.345 39.937 39.000 -0.680 0.000 1.146 88 F HN 0.538 nan 8.300 nan 0.000 0.444 89 D N 4.971 124.782 120.400 -0.981 0.000 2.336 89 D HA 0.335 4.975 4.640 0.000 0.000 0.249 89 D C 0.183 175.918 176.300 -0.942 0.000 1.213 89 D CA 0.143 53.724 54.000 -0.699 0.000 0.870 89 D CB 1.486 41.976 40.800 -0.515 0.000 1.076 89 D HN 0.661 nan 8.370 nan 0.000 0.483 90 A N 2.916 125.479 122.820 -0.428 0.000 2.465 90 A HA 0.082 4.402 4.320 0.000 0.000 0.255 90 A C 1.707 179.251 177.584 -0.067 0.000 1.274 90 A CA 0.289 52.236 52.037 -0.150 0.000 0.920 90 A CB -0.285 18.819 19.000 0.173 0.000 1.033 90 A HN 0.590 nan 8.150 nan 0.000 0.516 91 T N -3.257 111.229 114.554 -0.115 0.000 2.915 91 T HA -0.015 4.335 4.350 0.000 0.000 0.269 91 T C 1.671 176.340 174.700 -0.052 0.000 1.071 91 T CA 1.399 63.468 62.100 -0.052 0.000 1.132 91 T CB -0.386 68.448 68.868 -0.057 0.000 0.878 91 T HN 0.366 nan 8.240 nan 0.000 0.479 92 G N 0.942 109.688 108.800 -0.089 0.000 2.920 92 G HA2 0.284 4.244 3.960 0.000 0.000 0.208 92 G HA3 0.284 4.244 3.960 0.000 0.000 0.208 92 G C 0.440 175.324 174.900 -0.027 0.000 1.159 92 G CA -0.427 44.637 45.100 -0.061 0.000 0.784 92 G HN 0.578 nan 8.290 nan 0.000 0.535 93 I N 2.333 122.899 120.570 -0.006 0.000 2.347 93 I HA 0.122 4.292 4.170 0.000 0.000 0.294 93 I C 1.405 177.534 176.117 0.020 0.000 1.090 93 I CA -0.042 61.273 61.300 0.024 0.000 1.314 93 I CB 1.240 39.276 38.000 0.059 0.000 1.423 93 I HN 0.061 nan 8.210 nan 0.000 0.503 94 T N 0.855 115.416 114.554 0.012 0.000 3.092 94 T HA 0.353 4.703 4.350 0.000 0.000 0.258 94 T C 0.356 175.063 174.700 0.011 0.000 1.031 94 T CA -0.217 61.888 62.100 0.008 0.000 0.925 94 T CB 0.094 68.963 68.868 0.001 0.000 1.036 94 T HN 0.539 nan 8.240 nan 0.000 0.544 95 E N 0.667 120.876 120.200 0.016 0.000 2.352 95 E HA 0.297 4.647 4.350 0.000 0.000 0.280 95 E C -2.482 174.130 176.600 0.020 0.000 0.930 95 E CA -2.259 54.150 56.400 0.015 0.000 0.765 95 E CB 2.577 32.285 29.700 0.013 0.000 1.219 95 E HN -0.184 nan 8.360 nan 0.000 0.434 96 P HA -0.247 nan 4.420 nan 0.000 0.216 96 P C 1.046 178.357 177.300 0.019 0.000 1.153 96 P CA 1.717 64.830 63.100 0.021 0.000 0.858 96 P CB 0.158 31.869 31.700 0.019 0.000 0.789 97 A N -0.153 122.676 122.820 0.016 0.000 1.986 97 A HA -0.157 4.163 4.320 0.000 0.000 0.220 97 A C 2.406 180.002 177.584 0.020 0.000 1.171 97 A CA 2.088 54.134 52.037 0.016 0.000 0.640 97 A CB -1.899 17.110 19.000 0.015 0.000 0.811 97 A HN 0.322 nan 8.150 nan 0.000 0.451 98 G N -0.744 108.070 108.800 0.024 0.000 2.679 98 G HA2 0.047 4.007 3.960 0.000 0.000 0.212 98 G HA3 0.047 4.007 3.960 0.000 0.000 0.212 98 G C 1.244 176.165 174.900 0.035 0.000 1.137 98 G CA 0.597 45.717 45.100 0.033 0.000 0.787 98 G HN 0.475 nan 8.290 nan 0.000 0.534 99 L N 0.658 121.892 121.223 0.019 0.000 2.456 99 L HA -0.035 4.305 4.340 0.000 0.000 0.224 99 L C 2.852 179.704 176.870 -0.030 0.000 1.148 99 L CA 1.164 55.998 54.840 -0.011 0.000 0.825 99 L CB -0.125 41.926 42.059 -0.012 0.000 0.937 99 L HN 0.375 nan 8.230 nan 0.000 0.450 100 K N 0.173 120.578 120.400 0.008 0.000 2.280 100 K HA -0.089 4.231 4.320 0.000 0.000 0.202 100 K C 1.931 178.554 176.600 0.039 0.000 1.047 100 K CA 1.325 57.631 56.287 0.033 0.000 0.942 100 K CB -0.588 31.939 32.500 0.045 0.000 0.739 100 K HN 0.205 nan 8.250 nan 0.000 0.457 101 G N 1.650 110.468 108.800 0.031 0.000 2.498 101 G HA2 -0.159 3.801 3.960 0.000 0.000 0.219 101 G HA3 -0.159 3.801 3.960 0.000 0.000 0.219 101 G C 1.396 176.183 174.900 -0.188 0.000 1.119 101 G CA 0.431 45.561 45.100 0.049 0.000 0.766 101 G HN 0.208 nan 8.290 nan 0.000 0.552 102 L N -0.956 120.058 121.223 -0.349 0.000 2.095 102 L HA 0.041 4.381 4.340 0.000 0.000 0.204 102 L C 2.565 179.293 176.870 -0.238 0.000 1.080 102 L CA 1.241 55.651 54.840 -0.716 0.000 0.759 102 L CB -0.312 41.136 42.059 -1.017 0.000 0.914 102 L HN 0.308 nan 8.230 nan 0.000 0.439 103 H N 0.087 119.073 119.070 -0.139 0.000 2.363 103 H HA -0.127 4.429 4.556 -0.000 0.000 0.301 103 H C 2.099 177.451 175.328 0.041 0.000 1.074 103 H CA 1.677 57.763 56.048 0.064 0.000 1.354 103 H CB 0.221 30.019 29.762 0.060 0.000 1.397 103 H HN 0.246 nan 8.280 nan 0.000 0.516 104 E N -0.729 119.449 120.200 -0.037 0.000 2.085 104 E HA -0.186 4.164 4.350 0.000 0.000 0.194 104 E C 1.793 178.334 176.600 -0.097 0.000 0.994 104 E CA 1.218 57.576 56.400 -0.069 0.000 0.801 104 E CB -0.228 29.489 29.700 0.028 0.000 0.743 104 E HN 0.469 nan 8.360 nan 0.000 0.453 105 F N -0.029 119.752 119.950 -0.282 0.000 2.113 105 F HA -0.139 4.388 4.527 0.000 0.000 0.297 105 F C 1.720 177.259 175.800 -0.435 0.000 1.103 105 F CA 1.401 59.169 58.000 -0.387 0.000 1.248 105 F CB -0.167 38.472 39.000 -0.601 0.000 0.999 105 F HN -0.069 nan 8.300 nan 0.000 0.475 106 F N -0.175 119.662 119.950 -0.188 0.000 2.335 106 F HA -0.095 4.432 4.527 0.000 0.000 0.296 106 F C 2.418 178.084 175.800 -0.224 0.000 1.091 106 F CA 1.383 59.266 58.000 -0.195 0.000 1.399 106 F CB -0.889 38.164 39.000 0.089 0.000 1.067 106 F HN -0.183 nan 8.300 nan 0.000 0.520 107 T N 0.553 115.042 114.554 -0.108 0.000 2.720 107 T HA -0.125 4.225 4.350 0.000 0.000 0.268 107 T C -0.469 174.165 174.700 -0.111 0.000 1.037 107 T CA 1.335 63.347 62.100 -0.147 0.000 1.144 107 T CB -1.265 67.383 68.868 -0.367 0.000 0.864 107 T HN 0.138 nan 8.240 nan 0.000 0.444 108 P HA 0.064 nan 4.420 nan 0.000 0.229 108 P C 1.418 178.676 177.300 -0.070 0.000 1.160 108 P CA 0.557 63.593 63.100 -0.106 0.000 0.777 108 P CB -0.131 31.495 31.700 -0.123 0.000 0.814 109 V N -5.248 114.603 119.914 -0.105 0.000 3.455 109 V HA 0.108 4.228 4.120 0.000 0.000 0.250 109 V C 2.074 178.206 176.094 0.064 0.000 1.230 109 V CA 0.174 62.455 62.300 -0.032 0.000 1.105 109 V CB -1.323 30.340 31.823 -0.266 0.000 0.850 109 V HN -0.080 nan 8.190 nan 0.000 0.461 110 L N 1.652 122.910 121.223 0.059 0.000 2.089 110 L HA -0.243 4.097 4.340 0.000 0.000 0.213 110 L C 3.116 180.024 176.870 0.064 0.000 1.079 110 L CA 2.880 57.766 54.840 0.077 0.000 0.758 110 L CB -0.543 41.548 42.059 0.053 0.000 0.891 110 L HN 0.524 nan 8.230 nan 0.000 0.433 111 R N -0.480 120.050 120.500 0.050 0.000 2.148 111 R HA -0.082 4.258 4.340 0.000 0.000 0.227 111 R C 1.497 177.829 176.300 0.053 0.000 1.103 111 R CA 1.378 57.499 56.100 0.036 0.000 0.983 111 R CB -0.534 29.776 30.300 0.018 0.000 0.874 111 R HN 0.421 nan 8.270 nan 0.000 0.451 112 N N 0.899 119.660 118.700 0.102 0.000 2.398 112 N HA 0.001 4.741 4.740 0.000 0.000 0.188 112 N C -0.133 175.487 175.510 0.183 0.000 1.122 112 N CA -0.047 53.064 53.050 0.102 0.000 0.866 112 N CB 0.244 38.779 38.487 0.079 0.000 0.970 112 N HN 0.132 nan 8.380 nan 0.000 0.462 113 L N 1.919 123.270 121.223 0.213 0.000 2.410 113 L HA 0.233 4.573 4.340 0.000 0.000 0.273 113 L C 1.010 177.945 176.870 0.108 0.000 1.144 113 L CA -0.062 54.903 54.840 0.207 0.000 0.863 113 L CB 0.354 42.492 42.059 0.131 0.000 1.140 113 L HN -0.028 nan 8.230 nan 0.000 0.463 114 G N 5.054 113.917 108.800 0.105 0.000 2.631 114 G HA2 0.172 4.132 3.960 0.000 0.000 0.271 114 G HA3 0.172 4.132 3.960 0.000 0.000 0.271 114 G C -0.211 174.705 174.900 0.026 0.000 1.302 114 G CA -0.664 44.464 45.100 0.047 0.000 1.002 114 G HN 0.719 nan 8.290 nan 0.000 0.519 115 R N -1.841 118.663 120.500 0.007 0.000 2.410 115 R HA 0.340 4.680 4.340 0.000 0.000 0.288 115 R C 0.119 176.410 176.300 -0.014 0.000 1.051 115 R CA -0.043 56.052 56.100 -0.008 0.000 1.021 115 R CB 0.670 30.962 30.300 -0.014 0.000 1.032 115 R HN 0.618 nan 8.270 nan 0.000 0.481 116 C N 1.710 120.991 119.300 -0.032 0.000 4.417 116 C HA -0.133 4.327 4.460 0.000 0.000 0.284 116 C C 1.258 176.229 174.990 -0.031 0.000 1.379 116 C CA 0.352 59.342 59.018 -0.045 0.000 1.918 116 C CB -2.478 25.237 27.740 -0.040 0.000 1.280 116 C HN 1.120 nan 8.230 nan 0.000 0.783 117 G N 0.121 108.914 108.800 -0.012 0.000 2.699 117 G HA2 0.437 4.397 3.960 0.000 0.000 0.246 117 G HA3 0.437 4.397 3.960 0.000 0.000 0.246 117 G C -0.010 174.877 174.900 -0.022 0.000 1.219 117 G CA -0.193 44.911 45.100 0.008 0.000 0.866 117 G HN 0.489 nan 8.290 nan 0.000 0.572 118 R N -0.497 119.995 120.500 -0.013 0.000 2.513 118 R HA 0.447 4.787 4.340 0.000 0.000 0.301 118 R C -1.172 175.123 176.300 -0.008 0.000 0.968 118 R CA -0.701 55.373 56.100 -0.042 0.000 0.872 118 R CB 1.838 32.093 30.300 -0.076 0.000 1.177 118 R HN 0.269 nan 8.270 nan 0.000 0.444 119 V N 3.205 123.112 119.914 -0.013 0.000 2.459 119 V HA 0.521 4.641 4.120 0.000 0.000 0.295 119 V C -0.247 175.865 176.094 0.031 0.000 1.029 119 V CA -0.765 61.562 62.300 0.047 0.000 0.874 119 V CB 2.168 33.978 31.823 -0.021 0.000 0.985 119 V HN 0.415 nan 8.190 nan 0.000 0.438 120 V N 5.226 125.198 119.914 0.096 0.000 2.623 120 V HA 0.488 4.608 4.120 0.000 0.000 0.304 120 V C -0.457 175.721 176.094 0.142 0.000 1.054 120 V CA -0.624 61.704 62.300 0.048 0.000 0.882 120 V CB 2.127 33.924 31.823 -0.042 0.000 1.002 120 V HN 0.572 nan 8.190 nan 0.000 0.424 121 V N 5.232 125.227 119.914 0.135 0.000 2.435 121 V HA 0.529 4.649 4.120 0.000 0.000 0.290 121 V C -0.204 175.928 176.094 0.062 0.000 1.030 121 V CA -0.569 61.846 62.300 0.192 0.000 0.881 121 V CB 2.054 34.035 31.823 0.264 0.000 0.983 121 V HN 0.624 nan 8.190 nan 0.000 0.445 122 V N 4.176 124.107 119.914 0.029 0.000 2.417 122 V HA 0.854 4.974 4.120 0.000 0.000 0.291 122 V C 0.619 176.731 176.094 0.030 0.000 1.024 122 V CA -0.015 62.282 62.300 -0.007 0.000 0.861 122 V CB 1.346 33.140 31.823 -0.048 0.000 0.985 122 V HN 0.997 nan 8.190 nan 0.000 0.436 123 G N 2.603 111.467 108.800 0.108 0.000 2.816 123 G HA2 0.712 4.672 3.960 0.000 0.000 0.288 123 G HA3 0.712 4.672 3.960 0.000 0.000 0.288 123 G C -0.340 174.739 174.900 0.300 0.000 1.334 123 G CA -0.495 44.745 45.100 0.235 0.000 0.978 123 G HN 0.972 nan 8.290 nan 0.000 0.493 124 G N -0.568 108.359 108.800 0.213 0.000 2.348 124 G HA2 0.464 4.424 3.960 0.000 0.000 0.312 124 G HA3 0.464 4.424 3.960 0.000 0.000 0.312 124 G C 0.175 175.054 174.900 -0.035 0.000 1.126 124 G CA -0.182 44.976 45.100 0.098 0.000 0.865 124 G HN 0.557 nan 8.290 nan 0.000 0.474 125 T N 5.114 119.628 114.554 -0.067 0.000 2.704 125 T HA 0.048 4.398 4.350 0.000 0.000 0.271 125 T C -1.214 173.313 174.700 -0.287 0.000 1.000 125 T CA -0.194 61.763 62.100 -0.239 0.000 1.216 125 T CB 1.179 70.002 68.868 -0.074 0.000 0.961 125 T HN 0.308 nan 8.240 nan 0.000 0.515 126 P HA -0.081 nan 4.420 nan 0.000 0.216 126 P C 1.205 178.420 177.300 -0.141 0.000 1.150 126 P CA 0.864 63.808 63.100 -0.259 0.000 0.837 126 P CB 0.163 31.701 31.700 -0.271 0.000 0.786 127 E N -0.545 119.579 120.200 -0.126 0.000 2.401 127 E HA -0.040 4.310 4.350 0.000 0.000 0.199 127 E C 1.610 178.178 176.600 -0.053 0.000 1.023 127 E CA 1.078 57.436 56.400 -0.070 0.000 0.859 127 E CB -0.859 28.810 29.700 -0.052 0.000 0.780 127 E HN 0.246 nan 8.360 nan 0.000 0.523 128 A N -0.057 122.727 122.820 -0.061 0.000 2.470 128 A HA 0.604 4.924 4.320 0.000 0.000 0.251 128 A C 1.009 178.572 177.584 -0.035 0.000 1.245 128 A CA 0.159 52.172 52.037 -0.040 0.000 0.932 128 A CB 0.099 19.079 19.000 -0.032 0.000 1.037 128 A HN 0.198 nan 8.150 nan 0.000 0.522 129 A N -0.558 122.236 122.820 -0.043 0.000 2.409 129 A HA 0.517 4.837 4.320 0.000 0.000 0.246 129 A C 1.378 178.949 177.584 -0.021 0.000 1.099 129 A CA 0.400 52.419 52.037 -0.031 0.000 0.789 129 A CB 0.105 19.085 19.000 -0.033 0.000 1.053 129 A HN 1.215 nan 8.150 nan 0.000 0.503 130 A N -0.335 122.477 122.820 -0.015 0.000 2.238 130 A HA 0.479 4.799 4.320 0.000 0.000 0.210 130 A C 0.930 178.508 177.584 -0.009 0.000 1.179 130 A CA 1.043 53.074 52.037 -0.011 0.000 0.827 130 A CB -0.487 18.508 19.000 -0.009 0.000 0.856 130 A HN 1.938 nan 8.150 nan 0.000 0.488 131 S N -2.461 113.234 115.700 -0.009 0.000 2.550 131 S HA 0.356 4.826 4.470 0.000 0.000 0.270 131 S C 0.705 175.301 174.600 -0.007 0.000 1.145 131 S CA 0.435 58.631 58.200 -0.007 0.000 0.852 131 S CB 0.783 63.980 63.200 -0.004 0.000 1.119 131 S HN 0.612 nan 8.310 nan 0.000 0.465 132 T N 0.514 115.065 114.554 -0.005 0.000 2.849 132 T HA -0.112 4.238 4.350 0.000 0.000 0.270 132 T C 1.315 176.014 174.700 -0.001 0.000 1.066 132 T CA 1.565 63.662 62.100 -0.004 0.000 1.130 132 T CB -0.742 68.125 68.868 -0.002 0.000 0.864 132 T HN 0.548 nan 8.240 nan 0.000 0.481 133 N N 1.224 119.925 118.700 0.001 0.000 2.270 133 N HA -0.014 4.726 4.740 0.000 0.000 0.181 133 N C 1.861 177.375 175.510 0.006 0.000 1.016 133 N CA 1.137 54.190 53.050 0.005 0.000 0.870 133 N CB -0.268 38.222 38.487 0.005 0.000 0.979 133 N HN 0.710 nan 8.380 nan 0.000 0.431 134 E N 0.699 120.900 120.200 0.001 0.000 2.112 134 E HA -0.073 4.277 4.350 0.000 0.000 0.190 134 E C 1.998 178.597 176.600 -0.003 0.000 0.979 134 E CA 0.284 56.685 56.400 0.002 0.000 0.814 134 E CB 0.201 29.899 29.700 -0.003 0.000 0.762 134 E HN 0.181 nan 8.360 nan 0.000 0.460 135 R N 0.515 121.007 120.500 -0.013 0.000 2.091 135 R HA -0.138 4.202 4.340 0.000 0.000 0.238 135 R C 2.326 178.620 176.300 -0.010 0.000 1.136 135 R CA 1.485 57.570 56.100 -0.025 0.000 0.959 135 R CB -0.207 30.076 30.300 -0.027 0.000 0.856 135 R HN 0.222 nan 8.270 nan 0.000 0.437 136 I N 0.414 120.986 120.570 0.004 0.000 2.252 136 I HA -0.222 3.948 4.170 0.000 0.000 0.245 136 I C 2.566 178.702 176.117 0.032 0.000 1.102 136 I CA 1.273 62.583 61.300 0.017 0.000 1.385 136 I CB -0.347 37.663 38.000 0.016 0.000 1.064 136 I HN 0.276 nan 8.210 nan 0.000 0.414 137 A N 0.147 122.986 122.820 0.031 0.000 1.898 137 A HA -0.195 4.125 4.320 0.000 0.000 0.216 137 A C 2.278 179.906 177.584 0.073 0.000 1.181 137 A CA 1.223 53.288 52.037 0.046 0.000 0.620 137 A CB -0.431 18.592 19.000 0.039 0.000 0.819 137 A HN 0.368 nan 8.150 nan 0.000 0.442 138 Q N -0.638 119.203 119.800 0.067 0.000 2.124 138 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 138 Q C 2.155 178.256 176.000 0.168 0.000 0.977 138 Q CA 1.774 57.649 55.803 0.120 0.000 0.850 138 Q CB -0.434 28.329 28.738 0.043 0.000 0.901 138 Q HN 0.655 nan 8.270 nan 0.000 0.429 139 R N 1.139 121.687 120.500 0.079 0.000 2.115 139 R HA -0.012 4.328 4.340 0.000 0.000 0.230 139 R C 1.955 178.349 176.300 0.157 0.000 1.111 139 R CA 1.428 57.593 56.100 0.108 0.000 0.976 139 R CB -0.664 29.661 30.300 0.042 0.000 0.870 139 R HN 0.193 nan 8.270 nan 0.000 0.445 140 A N 0.618 123.511 122.820 0.122 0.000 2.070 140 A HA -0.060 4.260 4.320 0.000 0.000 0.220 140 A C 2.077 179.754 177.584 0.155 0.000 1.159 140 A CA 1.240 53.348 52.037 0.118 0.000 0.656 140 A CB -0.599 18.453 19.000 0.087 0.000 0.800 140 A HN 0.386 nan 8.150 nan 0.000 0.453 141 L N -0.809 120.526 121.223 0.187 0.000 2.187 141 L HA -0.232 4.108 4.340 0.000 0.000 0.213 141 L C 2.476 179.465 176.870 0.198 0.000 1.100 141 L CA 1.729 56.686 54.840 0.195 0.000 0.765 141 L CB -0.481 41.698 42.059 0.200 0.000 0.904 141 L HN 0.576 nan 8.230 nan 0.000 0.437 142 E N 0.343 120.651 120.200 0.180 0.000 2.106 142 E HA -0.158 4.192 4.350 0.000 0.000 0.192 142 E C 2.241 178.904 176.600 0.106 0.000 0.984 142 E CA 1.010 57.487 56.400 0.128 0.000 0.806 142 E CB -0.101 29.688 29.700 0.147 0.000 0.750 142 E HN 0.444 nan 8.360 nan 0.000 0.458 143 G N 0.376 109.247 108.800 0.119 0.000 2.418 143 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 143 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 143 G C 1.343 176.297 174.900 0.089 0.000 1.158 143 G CA 0.632 45.785 45.100 0.089 0.000 0.771 143 G HN 0.354 nan 8.290 nan 0.000 0.545 144 F N 1.671 121.621 119.950 0.000 0.000 2.075 144 F HA -0.054 4.473 4.527 0.000 0.000 0.297 144 F C 2.888 178.647 175.800 -0.068 0.000 1.113 144 F CA 2.097 60.081 58.000 -0.027 0.000 1.218 144 F CB -0.515 38.478 39.000 -0.010 0.000 0.984 144 F HN 0.095 nan 8.300 nan 0.000 0.472 145 T N 0.795 115.395 114.554 0.077 0.000 2.759 145 T HA -0.172 4.178 4.350 0.000 0.000 0.269 145 T C 2.052 176.675 174.700 -0.128 0.000 1.042 145 T CA 1.549 63.619 62.100 -0.050 0.000 1.140 145 T CB -0.179 68.722 68.868 0.056 0.000 0.864 145 T HN 0.271 nan 8.240 nan 0.000 0.455 146 R N 0.826 121.277 120.500 -0.081 0.000 2.119 146 R HA 0.007 4.347 4.340 0.000 0.000 0.222 146 R C 2.820 179.046 176.300 -0.124 0.000 1.088 146 R CA 1.548 57.601 56.100 -0.079 0.000 0.984 146 R CB -0.232 30.048 30.300 -0.033 0.000 0.884 146 R HN 0.451 nan 8.270 nan 0.000 0.447 147 S N 0.669 116.269 115.700 -0.168 0.000 2.470 147 S HA -0.038 4.432 4.470 0.000 0.000 0.225 147 S C 1.935 176.375 174.600 -0.268 0.000 1.006 147 S CA 0.191 58.282 58.200 -0.181 0.000 0.934 147 S CB -0.107 63.000 63.200 -0.154 0.000 0.778 147 S HN 0.110 nan 8.310 nan 0.000 0.517 148 L N 2.903 123.874 121.223 -0.418 0.000 2.046 148 L HA 0.140 4.480 4.340 0.000 0.000 0.208 148 L C 2.504 179.195 176.870 -0.297 0.000 1.077 148 L CA 1.856 56.401 54.840 -0.491 0.000 0.747 148 L CB -1.342 40.270 42.059 -0.745 0.000 0.896 148 L HN 0.386 nan 8.230 nan 0.000 0.432 149 G N -0.667 107.995 108.800 -0.229 0.000 2.545 149 G HA2 -0.360 3.600 3.960 0.000 0.000 0.222 149 G HA3 -0.360 3.600 3.960 0.000 0.000 0.222 149 G C 1.664 176.488 174.900 -0.127 0.000 1.126 149 G CA 1.190 46.197 45.100 -0.154 0.000 0.754 149 G HN 0.449 nan 8.290 nan 0.000 0.583 150 K N 0.601 120.925 120.400 -0.126 0.000 2.362 150 K HA -0.035 4.285 4.320 0.000 0.000 0.200 150 K C 1.783 178.329 176.600 -0.089 0.000 1.046 150 K CA 1.234 57.464 56.287 -0.095 0.000 0.952 150 K CB 0.049 32.498 32.500 -0.085 0.000 0.753 150 K HN 0.705 nan 8.250 nan 0.000 0.466 151 E N 0.421 120.555 120.200 -0.110 0.000 2.569 151 E HA 0.147 4.497 4.350 0.000 0.000 0.205 151 E C -0.052 176.500 176.600 -0.080 0.000 1.006 151 E CA -0.207 56.141 56.400 -0.087 0.000 0.985 151 E CB 0.219 29.868 29.700 -0.085 0.000 1.060 151 E HN 0.068 nan 8.360 nan 0.000 0.460 152 L N 1.142 122.313 121.223 -0.086 0.000 2.387 152 L HA 0.486 4.826 4.340 0.000 0.000 0.266 152 L C 0.822 177.659 176.870 -0.055 0.000 1.059 152 L CA -1.161 53.636 54.840 -0.072 0.000 0.801 152 L CB 1.135 43.141 42.059 -0.088 0.000 1.223 152 L HN 0.059 nan 8.230 nan 0.000 0.456 153 R N 0.394 120.868 120.500 -0.043 0.000 2.774 153 R HA 0.171 4.511 4.340 0.000 0.000 0.269 153 R C 0.203 176.472 176.300 -0.051 0.000 1.068 153 R CA -0.517 55.560 56.100 -0.038 0.000 1.180 153 R CB 0.329 30.614 30.300 -0.026 0.000 1.077 153 R HN 0.455 nan 8.270 nan 0.000 0.513 154 R N 0.321 120.792 120.500 -0.049 0.000 2.623 154 R HA -0.031 4.309 4.340 0.000 0.000 0.271 154 R C 0.662 176.915 176.300 -0.079 0.000 1.043 154 R CA 1.457 57.519 56.100 -0.063 0.000 1.083 154 R CB 0.349 30.619 30.300 -0.050 0.000 0.974 154 R HN 0.912 nan 8.270 nan 0.000 0.436 155 G N 1.849 110.579 108.800 -0.118 0.000 2.284 155 G HA2 -0.326 3.634 3.960 0.000 0.000 0.247 155 G HA3 -0.326 3.634 3.960 0.000 0.000 0.247 155 G C 0.057 174.875 174.900 -0.137 0.000 1.012 155 G CA 0.181 45.190 45.100 -0.153 0.000 0.618 155 G HN 0.916 nan 8.290 nan 0.000 0.521 156 A N 0.515 123.275 122.820 -0.100 0.000 2.371 156 A HA 0.768 5.088 4.320 0.000 0.000 0.257 156 A C 0.716 178.241 177.584 -0.099 0.000 1.089 156 A CA 1.339 53.326 52.037 -0.084 0.000 0.794 156 A CB 0.473 19.438 19.000 -0.059 0.000 1.029 156 A HN 1.834 nan 8.150 nan 0.000 0.488 157 T N -1.220 113.278 114.554 -0.093 0.000 2.901 157 T HA 0.800 5.150 4.350 0.000 0.000 0.293 157 T C -0.379 174.270 174.700 -0.085 0.000 1.084 157 T CA -0.576 61.468 62.100 -0.094 0.000 1.008 157 T CB 1.683 70.490 68.868 -0.101 0.000 1.170 157 T HN 0.598 nan 8.240 nan 0.000 0.509 158 T N 0.833 115.342 114.554 -0.076 0.000 2.893 158 T HA 0.820 5.170 4.350 0.000 0.000 0.291 158 T C -0.812 173.876 174.700 -0.020 0.000 1.028 158 T CA -0.791 61.267 62.100 -0.070 0.000 0.995 158 T CB 1.525 70.324 68.868 -0.115 0.000 1.051 158 T HN 1.171 nan 8.240 nan 0.000 0.470 159 A N 2.097 124.917 122.820 -0.000 0.000 2.486 159 A HA 0.796 5.116 4.320 0.000 0.000 0.300 159 A C -1.699 175.917 177.584 0.054 0.000 1.048 159 A CA -0.708 51.371 52.037 0.070 0.000 0.696 159 A CB 1.449 20.472 19.000 0.037 0.000 1.278 159 A HN 0.702 nan 8.150 nan 0.000 0.405 160 L N 2.667 123.934 121.223 0.074 0.000 2.287 160 L HA 0.723 5.063 4.340 0.000 0.000 0.287 160 L C -1.067 175.790 176.870 -0.020 0.000 1.022 160 L CA -0.344 54.473 54.840 -0.038 0.000 0.814 160 L CB 1.553 43.521 42.059 -0.152 0.000 1.217 160 L HN 0.422 nan 8.230 nan 0.000 0.420 161 V N 6.058 125.934 119.914 -0.064 0.000 2.370 161 V HA 0.384 4.504 4.120 0.000 0.000 0.283 161 V C -0.805 175.266 176.094 -0.040 0.000 1.023 161 V CA -0.534 61.767 62.300 0.002 0.000 0.857 161 V CB 1.073 32.901 31.823 0.008 0.000 0.985 161 V HN 0.537 nan 8.190 nan 0.000 0.443 162 Y N 4.783 125.169 120.300 0.142 0.000 2.320 162 Y HA 0.648 5.198 4.550 0.000 0.000 0.334 162 Y C -0.095 175.858 175.900 0.088 0.000 1.055 162 Y CA -1.078 57.081 58.100 0.098 0.000 1.143 162 Y CB 1.614 40.130 38.460 0.093 0.000 1.193 162 Y HN 0.517 nan 8.280 nan 0.000 0.477 163 L N 2.707 124.070 121.223 0.234 0.000 2.341 163 L HA 0.518 4.858 4.340 0.000 0.000 0.278 163 L C 0.128 177.056 176.870 0.098 0.000 1.005 163 L CA -0.446 54.477 54.840 0.138 0.000 0.818 163 L CB 1.730 43.842 42.059 0.089 0.000 1.259 163 L HN 0.592 nan 8.230 nan 0.000 0.418 164 S N 6.190 121.937 115.700 0.079 0.000 2.563 164 S HA 0.162 4.632 4.470 0.000 0.000 0.294 164 S C -1.430 173.189 174.600 0.032 0.000 1.279 164 S CA -0.542 57.686 58.200 0.047 0.000 1.069 164 S CB 0.458 63.684 63.200 0.043 0.000 0.828 164 S HN 0.662 nan 8.310 nan 0.000 0.497 165 P HA -0.026 nan 4.420 nan 0.000 0.228 165 P C 0.122 177.427 177.300 0.008 0.000 1.151 165 P CA 0.814 63.920 63.100 0.009 0.000 0.770 165 P CB 0.033 31.733 31.700 0.000 0.000 0.786 166 D N -0.431 119.976 120.400 0.011 0.000 2.328 166 D HA 0.149 4.789 4.640 0.000 0.000 0.221 166 D C 0.768 177.077 176.300 0.014 0.000 1.072 166 D CA 0.001 54.007 54.000 0.010 0.000 0.850 166 D CB 0.105 40.911 40.800 0.010 0.000 0.922 166 D HN 0.098 nan 8.370 nan 0.000 0.516 167 A N 1.249 124.080 122.820 0.019 0.000 2.488 167 A HA 0.078 4.398 4.320 0.000 0.000 0.249 167 A C 0.759 178.352 177.584 0.014 0.000 1.083 167 A CA -0.121 51.929 52.037 0.021 0.000 0.768 167 A CB 0.438 19.456 19.000 0.029 0.000 1.017 167 A HN -0.037 nan 8.150 nan 0.000 0.496 168 K N 2.763 123.171 120.400 0.014 0.000 2.397 168 K HA 0.055 4.375 4.320 0.000 0.000 0.265 168 K C -1.581 175.022 176.600 0.006 0.000 0.982 168 K CA -0.855 55.438 56.287 0.009 0.000 0.931 168 K CB 0.085 32.591 32.500 0.011 0.000 0.943 168 K HN 0.411 nan 8.250 nan 0.000 0.501 169 P HA -0.221 nan 4.420 nan 0.000 0.216 169 P C 0.834 178.131 177.300 -0.004 0.000 1.153 169 P CA 1.479 64.576 63.100 -0.005 0.000 0.858 169 P CB 0.092 31.788 31.700 -0.006 0.000 0.789 170 A N 0.203 123.025 122.820 0.003 0.000 2.125 170 A HA 0.126 4.446 4.320 0.000 0.000 0.219 170 A C 1.464 179.054 177.584 0.010 0.000 1.156 170 A CA 1.144 53.185 52.037 0.007 0.000 0.671 170 A CB -1.538 17.471 19.000 0.015 0.000 0.794 170 A HN 0.212 nan 8.150 nan 0.000 0.459 171 A N -1.214 121.613 122.820 0.012 0.000 2.665 171 A HA -0.241 4.079 4.320 0.000 0.000 0.301 171 A C 1.623 179.226 177.584 0.031 0.000 1.509 171 A CA 1.825 53.872 52.037 0.017 0.000 0.789 171 A CB -2.658 16.344 19.000 0.003 0.000 1.024 171 A HN 1.574 nan 8.150 nan 0.000 0.460 172 T N -3.377 111.202 114.554 0.042 0.000 2.803 172 T HA -0.020 4.330 4.350 0.000 0.000 0.269 172 T C 1.923 176.673 174.700 0.082 0.000 1.052 172 T CA 1.855 63.995 62.100 0.066 0.000 1.136 172 T CB -0.697 68.209 68.868 0.063 0.000 0.864 172 T HN 1.541 nan 8.240 nan 0.000 0.467 173 G N 0.705 109.547 108.800 0.068 0.000 2.559 173 G HA2 0.046 4.006 3.960 0.000 0.000 0.216 173 G HA3 0.046 4.006 3.960 0.000 0.000 0.216 173 G C 1.315 176.272 174.900 0.095 0.000 1.126 173 G CA 0.575 45.724 45.100 0.080 0.000 0.778 173 G HN 0.502 nan 8.290 nan 0.000 0.543 174 L N -0.011 121.258 121.223 0.076 0.000 2.375 174 L HA 0.308 4.648 4.340 0.000 0.000 0.215 174 L C 2.262 179.161 176.870 0.049 0.000 1.108 174 L CA 1.237 56.113 54.840 0.059 0.000 0.830 174 L CB -0.112 41.960 42.059 0.022 0.000 0.959 174 L HN 0.330 nan 8.230 nan 0.000 0.457 175 E N -0.818 119.425 120.200 0.072 0.000 2.072 175 E HA -0.193 4.157 4.350 0.000 0.000 0.190 175 E C 2.172 178.767 176.600 -0.009 0.000 0.982 175 E CA 1.236 57.650 56.400 0.023 0.000 0.803 175 E CB 0.041 29.799 29.700 0.098 0.000 0.755 175 E HN 0.652 nan 8.360 nan 0.000 0.453 176 S N -0.442 115.367 115.700 0.182 0.000 2.402 176 S HA -0.133 4.337 4.470 0.000 0.000 0.229 176 S C 2.039 176.789 174.600 0.250 0.000 1.021 176 S CA 1.565 59.922 58.200 0.262 0.000 0.974 176 S CB -0.576 62.877 63.200 0.421 0.000 0.800 176 S HN 0.173 nan 8.310 nan 0.000 0.484 177 T N 3.074 117.770 114.554 0.237 0.000 2.674 177 T HA 0.005 4.355 4.350 0.000 0.000 0.265 177 T C 1.960 176.550 174.700 -0.182 0.000 1.039 177 T CA 1.639 63.765 62.100 0.042 0.000 1.150 177 T CB -0.377 68.506 68.868 0.026 0.000 0.864 177 T HN 0.261 nan 8.240 nan 0.000 0.427 178 M N 1.121 120.630 119.600 -0.153 0.000 2.082 178 M HA -0.080 4.400 4.480 0.000 0.000 0.258 178 M C 2.294 178.451 176.300 -0.239 0.000 1.069 178 M CA 1.654 56.822 55.300 -0.221 0.000 1.102 178 M CB -1.082 31.391 32.600 -0.213 0.000 1.336 178 M HN 0.218 nan 8.290 nan 0.000 0.404 179 R N -1.194 119.178 120.500 -0.214 0.000 2.092 179 R HA -0.129 4.211 4.340 0.000 0.000 0.231 179 R C 2.148 178.403 176.300 -0.074 0.000 1.119 179 R CA 1.241 57.228 56.100 -0.188 0.000 0.970 179 R CB -0.561 29.488 30.300 -0.418 0.000 0.864 179 R HN 0.278 nan 8.270 nan 0.000 0.440 180 F N 1.545 121.368 119.950 -0.212 0.000 2.126 180 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 180 F C 1.705 177.342 175.800 -0.272 0.000 1.096 180 F CA 1.461 59.316 58.000 -0.243 0.000 1.255 180 F CB -0.246 38.503 39.000 -0.418 0.000 0.997 180 F HN -0.109 nan 8.300 nan 0.000 0.479 181 L N -0.078 120.827 121.223 -0.531 0.000 2.109 181 L HA -0.066 4.274 4.340 0.000 0.000 0.207 181 L C 1.010 177.662 176.870 -0.363 0.000 1.086 181 L CA 0.544 55.023 54.840 -0.601 0.000 0.760 181 L CB -0.488 41.268 42.059 -0.504 0.000 0.910 181 L HN 0.017 nan 8.230 nan 0.000 0.437 182 L N 0.827 121.907 121.223 -0.238 0.000 2.480 182 L HA 0.191 4.531 4.340 0.000 0.000 0.243 182 L C 0.133 177.019 176.870 0.027 0.000 1.315 182 L CA -0.195 54.586 54.840 -0.098 0.000 1.231 182 L CB -0.606 41.363 42.059 -0.150 0.000 1.444 182 L HN 0.204 nan 8.230 nan 0.000 0.409 183 S N -0.692 114.962 115.700 -0.076 0.000 2.611 183 S HA 0.500 4.971 4.470 0.000 0.000 0.270 183 S C 0.337 174.893 174.600 -0.073 0.000 1.131 183 S CA -0.203 57.977 58.200 -0.033 0.000 0.826 183 S CB 1.290 64.472 63.200 -0.030 0.000 1.095 183 S HN 0.178 nan 8.310 nan 0.000 0.461 184 A N 0.888 123.715 122.820 0.012 0.000 2.216 184 A HA 0.133 4.453 4.320 0.000 0.000 0.214 184 A C 1.705 179.312 177.584 0.037 0.000 1.160 184 A CA 1.076 53.133 52.037 0.032 0.000 0.725 184 A CB -0.692 18.366 19.000 0.096 0.000 0.784 184 A HN 0.771 nan 8.150 nan 0.000 0.472 185 K N 0.264 120.661 120.400 -0.006 0.000 2.366 185 K HA -0.039 4.281 4.320 0.000 0.000 0.198 185 K C 1.290 177.881 176.600 -0.015 0.000 1.044 185 K CA 1.167 57.480 56.287 0.043 0.000 0.973 185 K CB 0.037 32.587 32.500 0.083 0.000 0.767 185 K HN 0.582 nan 8.250 nan 0.000 0.475 186 S N -0.657 114.855 115.700 -0.313 0.000 2.561 186 S HA 0.299 4.769 4.470 0.000 0.000 0.245 186 S C 1.500 176.000 174.600 -0.167 0.000 1.001 186 S CA -0.058 57.851 58.200 -0.484 0.000 1.002 186 S CB 0.756 63.235 63.200 -1.202 0.000 0.805 186 S HN 0.186 nan 8.310 nan 0.000 0.458 187 A N 0.941 123.743 122.820 -0.030 0.000 1.997 187 A HA -0.078 4.242 4.320 0.000 0.000 0.221 187 A C 1.123 178.682 177.584 -0.042 0.000 1.172 187 A CA 1.315 53.344 52.037 -0.012 0.000 0.645 187 A CB -0.734 18.320 19.000 0.089 0.000 0.813 187 A HN 0.743 nan 8.150 nan 0.000 0.454 188 Y N -1.482 118.816 120.300 -0.003 0.000 2.698 188 Y HA 0.380 4.930 4.550 0.000 0.000 0.261 188 Y C -0.299 175.623 175.900 0.036 0.000 1.104 188 Y CA -0.341 57.770 58.100 0.018 0.000 1.145 188 Y CB 1.190 39.672 38.460 0.036 0.000 1.191 188 Y HN -0.035 nan 8.280 nan 0.000 0.564 189 V N 1.225 121.213 119.914 0.124 0.000 2.293 189 V HA 0.294 4.414 4.120 0.000 0.000 0.275 189 V C -0.905 175.231 176.094 0.070 0.000 1.021 189 V CA -0.458 61.923 62.300 0.135 0.000 0.815 189 V CB 1.229 33.174 31.823 0.204 0.000 1.025 189 V HN 0.159 nan 8.190 nan 0.000 0.448 190 D N 3.206 123.645 120.400 0.065 0.000 2.780 190 D HA 0.600 5.240 4.640 0.000 0.000 0.242 190 D C 0.707 177.023 176.300 0.026 0.000 1.135 190 D CA 0.619 54.630 54.000 0.019 0.000 0.859 190 D CB 2.023 42.813 40.800 -0.016 0.000 1.530 190 D HN 0.705 nan 8.370 nan 0.000 0.493 191 G N 2.265 111.072 108.800 0.012 0.000 2.160 191 G HA2 -0.215 3.745 3.960 0.000 0.000 0.251 191 G HA3 -0.215 3.745 3.960 0.000 0.000 0.251 191 G C 0.075 174.984 174.900 0.015 0.000 1.008 191 G CA 0.060 45.161 45.100 0.001 0.000 0.724 191 G HN 0.439 nan 8.290 nan 0.000 0.514 192 Q N -0.969 118.860 119.800 0.047 0.000 2.204 192 Q HA 0.720 5.060 4.340 0.000 0.000 0.254 192 Q C 0.056 176.045 176.000 -0.018 0.000 0.981 192 Q CA -0.722 55.068 55.803 -0.022 0.000 0.897 192 Q CB 2.258 30.943 28.738 -0.088 0.000 1.273 192 Q HN 0.333 nan 8.270 nan 0.000 0.464 193 V N 2.177 121.995 119.914 -0.161 0.000 2.444 193 V HA 0.455 4.575 4.120 0.000 0.000 0.294 193 V C -0.819 175.172 176.094 -0.172 0.000 1.022 193 V CA -0.571 61.686 62.300 -0.072 0.000 0.850 193 V CB 0.742 32.557 31.823 -0.013 0.000 0.992 193 V HN 0.527 nan 8.190 nan 0.000 0.426 194 F N 2.130 122.112 119.950 0.053 0.000 2.443 194 F HA 0.582 5.109 4.527 -0.000 0.000 0.335 194 F C 0.676 176.572 175.800 0.160 0.000 1.104 194 F CA -0.378 57.706 58.000 0.139 0.000 1.013 194 F CB 2.046 41.128 39.000 0.137 0.000 1.136 194 F HN 0.402 nan 8.300 nan 0.000 0.470 195 S N 2.784 118.691 115.700 0.344 0.000 2.566 195 S HA 0.606 5.076 4.470 0.000 0.000 0.324 195 S C -1.015 173.742 174.600 0.261 0.000 1.081 195 S CA -0.534 57.843 58.200 0.296 0.000 1.105 195 S CB 0.544 63.882 63.200 0.230 0.000 0.981 195 S HN 0.376 nan 8.310 nan 0.000 0.464 196 V N 5.312 125.368 119.914 0.237 0.000 2.370 196 V HA 0.557 4.677 4.120 0.000 0.000 0.283 196 V C 1.331 177.506 176.094 0.134 0.000 1.023 196 V CA -0.426 61.986 62.300 0.187 0.000 0.857 196 V CB 1.161 33.089 31.823 0.175 0.000 0.985 196 V HN 0.926 nan 8.190 nan 0.000 0.443 197 G N 3.281 112.145 108.800 0.107 0.000 2.583 197 G HA2 0.352 4.312 3.960 0.000 0.000 0.275 197 G HA3 0.352 4.312 3.960 0.000 0.000 0.275 197 G C 1.058 175.994 174.900 0.061 0.000 1.342 197 G CA 0.216 45.360 45.100 0.074 0.000 1.030 197 G HN 0.970 nan 8.290 nan 0.000 0.520 198 A N -1.191 121.655 122.820 0.044 0.000 2.123 198 A HA 0.206 4.526 4.320 0.000 0.000 0.214 198 A C 0.833 178.437 177.584 0.032 0.000 1.152 198 A CA 0.445 52.502 52.037 0.035 0.000 0.728 198 A CB -0.148 18.867 19.000 0.025 0.000 0.814 198 A HN 0.503 nan 8.150 nan 0.000 0.464 199 D N 1.634 122.055 120.400 0.034 0.000 2.372 199 D HA 0.248 4.888 4.640 0.000 0.000 0.243 199 D C -0.381 175.938 176.300 0.032 0.000 1.121 199 D CA 0.038 54.055 54.000 0.028 0.000 0.898 199 D CB 0.529 41.343 40.800 0.024 0.000 1.202 199 D HN 0.218 nan 8.370 nan 0.000 0.428 200 D N 0.055 120.471 120.400 0.026 0.000 2.360 200 D HA 0.231 4.871 4.640 0.000 0.000 0.242 200 D C -0.103 176.216 176.300 0.031 0.000 1.184 200 D CA 0.182 54.199 54.000 0.029 0.000 0.930 200 D CB 0.727 41.541 40.800 0.022 0.000 1.161 200 D HN 0.056 nan 8.370 nan 0.000 0.447 201 S N -0.521 115.203 115.700 0.040 0.000 2.566 201 S HA 0.530 5.000 4.470 0.000 0.000 0.298 201 S C -0.353 174.265 174.600 0.029 0.000 1.083 201 S CA -0.728 57.495 58.200 0.039 0.000 0.978 201 S CB 1.969 65.214 63.200 0.074 0.000 1.073 201 S HN 0.269 nan 8.310 nan 0.000 0.491 202 T N 4.389 118.942 114.554 -0.001 0.000 2.770 202 T HA 0.474 4.824 4.350 0.000 0.000 0.283 202 T C -2.461 172.186 174.700 -0.088 0.000 0.988 202 T CA -1.232 60.850 62.100 -0.029 0.000 0.957 202 T CB 1.018 69.859 68.868 -0.045 0.000 0.930 202 T HN 0.359 nan 8.240 nan 0.000 0.443 203 P HA 0.201 nan 4.420 nan 0.000 0.267 203 P C -2.505 174.516 177.300 -0.466 0.000 1.200 203 P CA -1.205 61.684 63.100 -0.353 0.000 0.772 203 P CB -0.309 31.281 31.700 -0.182 0.000 0.855 204 P HA 0.041 nan 4.420 nan 0.000 0.272 204 P C 0.689 177.733 177.300 -0.427 0.000 1.230 204 P CA -0.174 62.628 63.100 -0.497 0.000 0.788 204 P CB 0.496 31.878 31.700 -0.529 0.000 0.949 205 A N 1.077 123.746 122.820 -0.252 0.000 1.927 205 A HA -0.169 4.151 4.320 0.000 0.000 0.220 205 A C 0.972 178.459 177.584 -0.162 0.000 1.185 205 A CA 1.864 53.801 52.037 -0.167 0.000 0.639 205 A CB -0.783 18.154 19.000 -0.106 0.000 0.820 205 A HN 0.635 nan 8.150 nan 0.000 0.451 206 D N -3.220 117.071 120.400 -0.182 0.000 2.620 206 D HA 0.320 4.960 4.640 0.000 0.000 0.252 206 D C -0.066 176.167 176.300 -0.111 0.000 1.207 206 D CA -0.804 53.139 54.000 -0.094 0.000 0.884 206 D CB 0.486 41.268 40.800 -0.030 0.000 1.262 206 D HN 0.306 nan 8.370 nan 0.000 0.552 207 W N 2.009 123.317 121.300 0.014 0.000 2.468 207 W HA -0.055 4.605 4.660 -0.000 0.000 0.262 207 W C 1.809 178.334 176.519 0.010 0.000 1.241 207 W CA 0.152 57.506 57.345 0.015 0.000 1.232 207 W CB 0.468 29.948 29.460 0.033 0.000 1.124 207 W HN 0.433 nan 8.180 nan 0.000 0.597 208 E N -0.292 120.035 120.200 0.211 0.000 2.340 208 E HA -0.014 4.336 4.350 0.000 0.000 0.194 208 E C 0.732 177.394 176.600 0.104 0.000 0.996 208 E CA 0.784 57.287 56.400 0.172 0.000 0.869 208 E CB -0.012 29.799 29.700 0.185 0.000 0.835 208 E HN 0.029 nan 8.360 nan 0.000 0.493 209 K N 1.503 121.931 120.400 0.046 0.000 2.901 209 K HA 0.202 4.522 4.320 0.000 0.000 0.199 209 K C -1.974 174.590 176.600 -0.061 0.000 1.140 209 K CA -2.129 54.155 56.287 -0.005 0.000 1.030 209 K CB 0.973 33.463 32.500 -0.017 0.000 1.437 209 K HN -0.055 nan 8.250 nan 0.000 0.552 210 P HA -0.086 nan 4.420 nan 0.000 0.220 210 P C 0.687 177.893 177.300 -0.156 0.000 1.148 210 P CA 0.840 63.871 63.100 -0.114 0.000 0.803 210 P CB 0.402 32.079 31.700 -0.038 0.000 0.782 211 L N -0.780 120.347 121.223 -0.160 0.000 2.741 211 L HA 0.227 4.567 4.340 0.000 0.000 0.237 211 L C 0.585 177.335 176.870 -0.200 0.000 1.178 211 L CA -0.545 54.165 54.840 -0.215 0.000 0.973 211 L CB -0.704 41.164 42.059 -0.318 0.000 1.255 211 L HN -0.153 nan 8.230 nan 0.000 0.498 212 D N 1.347 121.650 120.400 -0.161 0.000 2.648 212 D HA 0.037 4.677 4.640 0.000 0.000 0.229 212 D C 1.426 177.637 176.300 -0.148 0.000 1.119 212 D CA 1.675 55.583 54.000 -0.153 0.000 0.850 212 D CB 0.800 41.536 40.800 -0.107 0.000 1.169 212 D HN 0.378 nan 8.370 nan 0.000 0.489 213 G N 2.692 111.388 108.800 -0.173 0.000 2.189 213 G HA2 -0.285 3.675 3.960 0.000 0.000 0.267 213 G HA3 -0.285 3.675 3.960 0.000 0.000 0.267 213 G C 0.384 175.258 174.900 -0.042 0.000 0.975 213 G CA 0.554 45.623 45.100 -0.052 0.000 0.644 213 G HN 0.495 nan 8.290 nan 0.000 0.537 214 K N 0.029 120.345 120.400 -0.141 0.000 2.118 214 K HA 0.644 4.964 4.320 0.000 0.000 0.264 214 K C 0.169 176.710 176.600 -0.099 0.000 1.000 214 K CA -0.671 55.543 56.287 -0.121 0.000 0.929 214 K CB 1.869 34.258 32.500 -0.185 0.000 1.021 214 K HN 0.124 nan 8.250 nan 0.000 0.463 215 V N 1.885 121.745 119.914 -0.089 0.000 2.334 215 V HA 0.441 4.561 4.120 0.000 0.000 0.281 215 V C -0.372 175.666 176.094 -0.094 0.000 1.016 215 V CA -0.968 61.251 62.300 -0.136 0.000 0.832 215 V CB 1.242 32.930 31.823 -0.225 0.000 0.999 215 V HN 0.784 nan 8.190 nan 0.000 0.439 216 A N 6.673 129.473 122.820 -0.034 0.000 2.287 216 A HA 0.815 5.135 4.320 0.000 0.000 0.317 216 A C -0.512 177.135 177.584 0.105 0.000 1.220 216 A CA -0.526 51.565 52.037 0.091 0.000 0.835 216 A CB 0.540 19.700 19.000 0.266 0.000 1.180 216 A HN 0.787 nan 8.150 nan 0.000 0.500 217 I N 2.864 123.483 120.570 0.081 0.000 2.352 217 I HA 0.297 4.467 4.170 0.000 0.000 0.290 217 I C -0.622 175.515 176.117 0.033 0.000 1.036 217 I CA -0.339 60.988 61.300 0.044 0.000 1.336 217 I CB 1.362 39.378 38.000 0.026 0.000 1.407 217 I HN 0.278 nan 8.210 nan 0.000 0.497 218 V N 5.228 125.128 119.914 -0.024 0.000 2.376 218 V HA 0.275 4.395 4.120 0.000 0.000 0.287 218 V C 0.426 176.462 176.094 -0.097 0.000 1.015 218 V CA -0.684 61.564 62.300 -0.087 0.000 0.834 218 V CB 1.584 33.310 31.823 -0.162 0.000 1.001 218 V HN 0.865 nan 8.190 nan 0.000 0.428 219 T N 0.810 115.313 114.554 -0.084 0.000 2.849 219 T HA 0.542 4.892 4.350 0.000 0.000 0.284 219 T C 1.017 175.663 174.700 -0.090 0.000 1.004 219 T CA 0.303 62.353 62.100 -0.083 0.000 1.021 219 T CB 1.349 70.181 68.868 -0.060 0.000 1.013 219 T HN 1.967 nan 8.240 nan 0.000 0.527 220 G N 0.210 108.960 108.800 -0.083 0.000 2.371 220 G HA2 0.040 4.000 3.960 0.000 0.000 0.299 220 G HA3 0.040 4.000 3.960 0.000 0.000 0.299 220 G C 0.573 175.419 174.900 -0.091 0.000 1.014 220 G CA 0.047 45.102 45.100 -0.075 0.000 1.097 220 G HN 1.518 nan 8.290 nan 0.000 0.512 221 A N -0.821 121.931 122.820 -0.112 0.000 2.390 221 A HA 0.750 5.070 4.320 0.000 0.000 0.232 221 A C 2.317 179.836 177.584 -0.109 0.000 1.233 221 A CA 1.222 53.186 52.037 -0.121 0.000 0.907 221 A CB -0.035 18.880 19.000 -0.142 0.000 0.967 221 A HN 1.749 nan 8.150 nan 0.000 0.512 222 A N 0.911 123.672 122.820 -0.098 0.000 1.902 222 A HA 0.084 4.404 4.320 0.000 0.000 0.217 222 A C 1.427 178.985 177.584 -0.043 0.000 1.181 222 A CA 1.427 53.422 52.037 -0.071 0.000 0.623 222 A CB -0.108 18.868 19.000 -0.040 0.000 0.818 222 A HN 0.671 nan 8.150 nan 0.000 0.443 223 R N -4.635 115.840 120.500 -0.042 0.000 2.829 223 R HA 0.533 4.873 4.340 0.000 0.000 0.267 223 R C 0.553 176.826 176.300 -0.044 0.000 1.051 223 R CA -0.443 55.636 56.100 -0.035 0.000 0.927 223 R CB -0.296 29.993 30.300 -0.018 0.000 1.292 223 R HN 1.308 nan 8.270 nan 0.000 0.445 224 G N 0.400 109.176 108.800 -0.040 0.000 2.539 224 G HA2 -0.254 3.706 3.960 0.000 0.000 0.256 224 G HA3 -0.254 3.706 3.960 0.000 0.000 0.256 224 G C 0.807 175.672 174.900 -0.058 0.000 1.233 224 G CA 0.058 45.129 45.100 -0.048 0.000 0.936 224 G HN 0.571 nan 8.290 nan 0.000 0.571 225 I N 1.506 122.036 120.570 -0.068 0.000 2.361 225 I HA -0.068 4.102 4.170 0.000 0.000 0.251 225 I C 3.014 179.073 176.117 -0.097 0.000 1.133 225 I CA 2.507 63.761 61.300 -0.076 0.000 1.413 225 I CB -2.336 35.618 38.000 -0.077 0.000 1.073 225 I HN 0.772 nan 8.210 nan 0.000 0.424 226 G N 1.292 110.033 108.800 -0.098 0.000 2.446 226 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 226 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 226 G C 1.887 176.711 174.900 -0.128 0.000 1.168 226 G CA 1.312 46.339 45.100 -0.121 0.000 0.771 226 G HN 0.516 nan 8.290 nan 0.000 0.551 227 A N -0.037 122.726 122.820 -0.094 0.000 1.933 227 A HA 0.011 4.331 4.320 0.000 0.000 0.218 227 A C 2.520 180.059 177.584 -0.073 0.000 1.175 227 A CA 2.420 54.409 52.037 -0.079 0.000 0.628 227 A CB -0.802 18.165 19.000 -0.055 0.000 0.814 227 A HN 0.310 nan 8.150 nan 0.000 0.444 228 T N 0.170 114.681 114.554 -0.070 0.000 2.857 228 T HA -0.014 4.336 4.350 0.000 0.000 0.266 228 T C 1.773 176.421 174.700 -0.086 0.000 1.048 228 T CA 1.262 63.330 62.100 -0.054 0.000 1.139 228 T CB -0.350 68.495 68.868 -0.038 0.000 0.874 228 T HN 0.426 nan 8.240 nan 0.000 0.455 229 I N 1.511 121.984 120.570 -0.162 0.000 2.142 229 I HA -0.210 3.960 4.170 0.000 0.000 0.240 229 I C 2.974 178.855 176.117 -0.392 0.000 1.078 229 I CA 1.167 62.273 61.300 -0.323 0.000 1.343 229 I CB -0.577 37.167 38.000 -0.427 0.000 1.046 229 I HN 0.188 nan 8.210 nan 0.000 0.405 230 A N 0.476 123.132 122.820 -0.274 0.000 1.927 230 A HA -0.295 4.025 4.320 0.000 0.000 0.220 230 A C 2.214 179.787 177.584 -0.019 0.000 1.185 230 A CA 2.204 54.157 52.037 -0.141 0.000 0.639 230 A CB -0.716 18.226 19.000 -0.096 0.000 0.820 230 A HN 0.503 nan 8.150 nan 0.000 0.451 231 E N -0.734 119.455 120.200 -0.017 0.000 2.047 231 E HA -0.090 4.260 4.350 0.000 0.000 0.191 231 E C 2.045 178.696 176.600 0.086 0.000 0.987 231 E CA 1.147 57.568 56.400 0.036 0.000 0.799 231 E CB -0.238 29.477 29.700 0.025 0.000 0.752 231 E HN 0.404 nan 8.360 nan 0.000 0.449 232 V N 1.123 121.092 119.914 0.092 0.000 2.343 232 V HA -0.251 3.869 4.120 0.000 0.000 0.247 232 V C 2.039 178.293 176.094 0.267 0.000 1.051 232 V CA 1.514 63.911 62.300 0.160 0.000 1.036 232 V CB -0.531 31.382 31.823 0.151 0.000 0.654 232 V HN 0.196 nan 8.190 nan 0.000 0.451 233 F N 0.959 120.912 119.950 0.004 0.000 2.126 233 F HA -0.189 4.338 4.527 0.000 0.000 0.299 233 F C 2.439 178.225 175.800 -0.023 0.000 1.096 233 F CA 1.238 59.230 58.000 -0.015 0.000 1.255 233 F CB -1.332 37.655 39.000 -0.023 0.000 0.997 233 F HN 0.140 nan 8.300 nan 0.000 0.479 234 A N -0.426 122.505 122.820 0.185 0.000 1.929 234 A HA -0.164 4.156 4.320 0.000 0.000 0.216 234 A C 2.424 180.046 177.584 0.063 0.000 1.176 234 A CA 1.292 53.380 52.037 0.085 0.000 0.628 234 A CB -0.739 18.307 19.000 0.076 0.000 0.816 234 A HN 0.283 nan 8.150 nan 0.000 0.444 235 R N -0.172 120.384 120.500 0.094 0.000 2.105 235 R HA -0.177 4.163 4.340 0.000 0.000 0.239 235 R C 0.424 176.773 176.300 0.082 0.000 1.135 235 R CA 1.857 58.017 56.100 0.100 0.000 0.967 235 R CB -0.296 30.089 30.300 0.141 0.000 0.861 235 R HN 0.366 nan 8.270 nan 0.000 0.442 236 D N -1.402 119.034 120.400 0.060 0.000 2.349 236 D HA 0.102 4.742 4.640 0.000 0.000 0.224 236 D C 0.921 177.187 176.300 -0.056 0.000 1.029 236 D CA 1.036 55.040 54.000 0.006 0.000 0.879 236 D CB 0.706 41.493 40.800 -0.021 0.000 0.906 236 D HN 0.558 nan 8.370 nan 0.000 0.528 237 G N -0.063 108.701 108.800 -0.060 0.000 2.179 237 G HA2 -0.163 3.797 3.960 0.000 0.000 0.220 237 G HA3 -0.163 3.797 3.960 0.000 0.000 0.220 237 G C 0.566 175.325 174.900 -0.236 0.000 0.990 237 G CA 0.041 45.068 45.100 -0.122 0.000 0.646 237 G HN 0.574 nan 8.290 nan 0.000 0.517 238 A N -0.050 122.647 122.820 -0.205 0.000 2.386 238 A HA 0.641 4.961 4.320 0.000 0.000 0.248 238 A C 0.104 177.536 177.584 -0.253 0.000 1.082 238 A CA 0.036 51.920 52.037 -0.254 0.000 0.789 238 A CB 0.150 19.021 19.000 -0.214 0.000 1.025 238 A HN 0.633 nan 8.150 nan 0.000 0.490 239 H N -0.057 118.996 119.070 -0.029 0.000 2.652 239 H HA 0.435 4.991 4.556 0.000 0.000 0.298 239 H C -0.565 174.750 175.328 -0.021 0.000 1.076 239 H CA -0.426 55.620 56.048 -0.003 0.000 1.360 239 H CB 1.043 30.807 29.762 0.004 0.000 1.421 239 H HN 0.319 nan 8.280 nan 0.000 0.464 240 V N 5.053 125.055 119.914 0.146 0.000 2.394 240 V HA 0.104 4.224 4.120 0.000 0.000 0.282 240 V C -0.019 176.129 176.094 0.090 0.000 1.031 240 V CA -0.762 61.605 62.300 0.111 0.000 0.881 240 V CB 1.677 33.567 31.823 0.111 0.000 0.982 240 V HN 0.509 nan 8.190 nan 0.000 0.451 241 V N 5.027 124.980 119.914 0.066 0.000 2.353 241 V HA 0.459 4.579 4.120 0.000 0.000 0.264 241 V C 0.708 176.772 176.094 -0.049 0.000 1.049 241 V CA -0.380 61.947 62.300 0.045 0.000 0.896 241 V CB 1.200 33.078 31.823 0.092 0.000 1.025 241 V HN 0.966 nan 8.190 nan 0.000 0.475 242 A N 7.712 130.465 122.820 -0.111 0.000 2.343 242 A HA 0.663 4.983 4.320 0.000 0.000 0.305 242 A C -0.201 177.229 177.584 -0.257 0.000 1.308 242 A CA -0.197 51.737 52.037 -0.172 0.000 0.949 242 A CB -0.226 18.663 19.000 -0.185 0.000 1.148 242 A HN 0.777 nan 8.150 nan 0.000 0.545 243 I N 2.220 122.665 120.570 -0.208 0.000 2.437 243 I HA 0.485 4.655 4.170 0.000 0.000 0.298 243 I C -0.248 175.754 176.117 -0.192 0.000 0.984 243 I CA -0.350 60.819 61.300 -0.217 0.000 1.214 243 I CB 1.732 39.645 38.000 -0.145 0.000 1.365 243 I HN 0.589 nan 8.210 nan 0.000 0.469 244 D N 2.738 123.020 120.400 -0.198 0.000 2.742 244 D HA 0.199 4.839 4.640 0.000 0.000 0.262 244 D C -1.022 175.261 176.300 -0.029 0.000 1.240 244 D CA -0.318 53.613 54.000 -0.115 0.000 0.752 244 D CB 2.497 43.224 40.800 -0.123 0.000 1.290 244 D HN 0.057 nan 8.370 nan 0.000 0.420 245 V N 1.914 121.849 119.914 0.035 0.000 3.032 245 V HA -0.063 4.057 4.120 0.000 0.000 0.307 245 V C 2.010 178.240 176.094 0.226 0.000 1.097 245 V CA 0.574 62.932 62.300 0.097 0.000 1.191 245 V CB 1.017 32.877 31.823 0.063 0.000 0.964 245 V HN 0.699 nan 8.190 nan 0.000 0.494 246 E N 2.468 122.797 120.200 0.215 0.000 2.172 246 E HA -0.266 4.084 4.350 0.000 0.000 0.213 246 E C 2.026 178.727 176.600 0.168 0.000 1.051 246 E CA 2.390 58.909 56.400 0.198 0.000 0.860 246 E CB -0.164 29.576 29.700 0.067 0.000 0.755 246 E HN 0.933 nan 8.360 nan 0.000 0.462 247 S N -0.964 114.809 115.700 0.122 0.000 2.562 247 S HA 0.211 4.681 4.470 0.000 0.000 0.221 247 S C 1.942 176.608 174.600 0.109 0.000 0.975 247 S CA 0.395 58.641 58.200 0.076 0.000 0.918 247 S CB 0.406 63.635 63.200 0.047 0.000 0.772 247 S HN 0.369 nan 8.310 nan 0.000 0.531 248 A N 1.903 124.827 122.820 0.174 0.000 2.019 248 A HA 0.340 4.660 4.320 0.000 0.000 0.219 248 A C 1.952 179.704 177.584 0.281 0.000 1.164 248 A CA 1.411 53.559 52.037 0.186 0.000 0.644 248 A CB -1.360 17.731 19.000 0.151 0.000 0.805 248 A HN 1.451 nan 8.150 nan 0.000 0.449 249 A N -0.503 122.551 122.820 0.391 0.000 5.251 249 A HA -0.422 3.898 4.320 0.000 0.000 0.334 249 A C 1.237 179.085 177.584 0.441 0.000 1.764 249 A CA 2.506 54.677 52.037 0.223 0.000 0.708 249 A CB -1.725 17.294 19.000 0.031 0.000 1.420 249 A HN 0.848 nan 8.150 nan 0.000 0.394 250 E N 0.710 121.043 120.200 0.222 0.000 2.274 250 E HA -0.056 4.294 4.350 0.000 0.000 0.194 250 E C 1.431 178.149 176.600 0.195 0.000 0.996 250 E CA 1.029 57.563 56.400 0.222 0.000 0.840 250 E CB -0.274 29.492 29.700 0.110 0.000 0.772 250 E HN 0.579 nan 8.360 nan 0.000 0.491 251 N N 0.653 119.449 118.700 0.160 0.000 2.104 251 N HA -0.133 4.607 4.740 0.000 0.000 0.190 251 N C 1.553 177.096 175.510 0.055 0.000 1.024 251 N CA 0.758 53.862 53.050 0.091 0.000 0.853 251 N CB -0.287 38.239 38.487 0.065 0.000 1.008 251 N HN 0.174 nan 8.380 nan 0.000 0.424 252 L N 1.096 122.359 121.223 0.065 0.000 2.046 252 L HA -0.023 4.317 4.340 0.000 0.000 0.208 252 L C 2.090 178.875 176.870 -0.141 0.000 1.077 252 L CA 1.512 56.257 54.840 -0.159 0.000 0.747 252 L CB -1.067 40.660 42.059 -0.553 0.000 0.896 252 L HN 0.141 nan 8.230 nan 0.000 0.432 253 A N -0.765 122.110 122.820 0.091 0.000 1.892 253 A HA -0.330 3.990 4.320 0.000 0.000 0.218 253 A C 2.335 179.950 177.584 0.052 0.000 1.188 253 A CA 2.143 54.263 52.037 0.138 0.000 0.631 253 A CB -0.809 18.380 19.000 0.315 0.000 0.822 253 A HN 0.643 nan 8.150 nan 0.000 0.447 254 E N -0.965 119.266 120.200 0.052 0.000 2.051 254 E HA -0.161 4.189 4.350 0.000 0.000 0.192 254 E C 2.024 178.625 176.600 0.002 0.000 0.991 254 E CA 1.666 58.085 56.400 0.031 0.000 0.799 254 E CB -0.264 29.457 29.700 0.034 0.000 0.748 254 E HN 0.546 nan 8.360 nan 0.000 0.449 255 T N 0.969 115.509 114.554 -0.023 0.000 2.580 255 T HA -0.244 4.106 4.350 0.000 0.000 0.265 255 T C 1.931 176.606 174.700 -0.040 0.000 1.063 255 T CA 1.953 64.028 62.100 -0.042 0.000 1.170 255 T CB -0.638 68.185 68.868 -0.076 0.000 0.863 255 T HN 0.408 nan 8.240 nan 0.000 0.418 256 A N 0.770 123.547 122.820 -0.071 0.000 1.958 256 A HA -0.171 4.149 4.320 0.000 0.000 0.221 256 A C 2.557 180.136 177.584 -0.009 0.000 1.178 256 A CA 2.463 54.467 52.037 -0.055 0.000 0.642 256 A CB -1.038 17.902 19.000 -0.100 0.000 0.816 256 A HN 0.479 nan 8.150 nan 0.000 0.453 257 S N -0.982 114.720 115.700 0.003 0.000 2.377 257 S HA -0.098 4.372 4.470 0.000 0.000 0.223 257 S C 2.013 176.628 174.600 0.025 0.000 1.030 257 S CA 1.413 59.627 58.200 0.023 0.000 0.970 257 S CB -0.279 62.941 63.200 0.033 0.000 0.830 257 S HN 0.586 nan 8.310 nan 0.000 0.473 258 K N 0.598 121.010 120.400 0.019 0.000 2.209 258 K HA -0.055 4.265 4.320 0.000 0.000 0.204 258 K C 1.740 178.358 176.600 0.029 0.000 1.048 258 K CA 1.597 57.898 56.287 0.022 0.000 0.940 258 K CB -0.127 32.383 32.500 0.016 0.000 0.729 258 K HN 0.540 nan 8.250 nan 0.000 0.451 259 V N -3.917 116.015 119.914 0.030 0.000 3.578 259 V HA 0.349 4.469 4.120 0.000 0.000 0.290 259 V C 0.777 176.907 176.094 0.061 0.000 1.376 259 V CA 0.335 62.661 62.300 0.044 0.000 1.083 259 V CB 0.109 31.956 31.823 0.039 0.000 0.911 259 V HN 0.302 nan 8.190 nan 0.000 0.433 260 G N -0.112 108.722 108.800 0.058 0.000 2.221 260 G HA2 -0.093 3.867 3.960 0.000 0.000 0.265 260 G HA3 -0.093 3.867 3.960 0.000 0.000 0.265 260 G C 0.485 175.443 174.900 0.097 0.000 1.041 260 G CA 0.501 45.645 45.100 0.075 0.000 0.807 260 G HN 1.316 nan 8.290 nan 0.000 0.502 261 G N -1.279 107.564 108.800 0.072 0.000 2.890 261 G HA2 0.946 4.906 3.960 0.000 0.000 0.189 261 G HA3 0.946 4.906 3.960 0.000 0.000 0.189 261 G C 0.154 175.074 174.900 0.034 0.000 1.342 261 G CA 0.641 45.790 45.100 0.082 0.000 1.026 261 G HN 1.419 nan 8.290 nan 0.000 0.579 262 T N -3.289 111.280 114.554 0.026 0.000 2.906 262 T HA 0.729 5.079 4.350 0.000 0.000 0.295 262 T C -0.513 174.129 174.700 -0.097 0.000 1.075 262 T CA -0.236 61.848 62.100 -0.027 0.000 1.005 262 T CB 1.840 70.686 68.868 -0.037 0.000 1.136 262 T HN 1.238 nan 8.240 nan 0.000 0.498 263 A N 1.604 124.320 122.820 -0.173 0.000 2.317 263 A HA 0.797 5.117 4.320 0.000 0.000 0.327 263 A C -1.026 176.291 177.584 -0.446 0.000 1.178 263 A CA -0.817 50.950 52.037 -0.450 0.000 0.817 263 A CB 0.987 19.503 19.000 -0.805 0.000 1.189 263 A HN 0.907 nan 8.150 nan 0.000 0.489 264 L N 2.938 123.827 121.223 -0.558 0.000 2.415 264 L HA 0.465 4.805 4.340 0.000 0.000 0.268 264 L C -1.396 175.291 176.870 -0.306 0.000 0.984 264 L CA -0.500 54.104 54.840 -0.393 0.000 0.853 264 L CB 0.694 42.439 42.059 -0.523 0.000 1.215 264 L HN 0.732 nan 8.230 nan 0.000 0.419 265 W N 7.252 128.512 121.300 -0.066 0.000 2.387 265 W HA 0.517 5.177 4.660 0.000 0.000 0.310 265 W C -0.710 175.789 176.519 -0.033 0.000 1.181 265 W CA -0.500 56.822 57.345 -0.038 0.000 1.333 265 W CB 1.487 30.936 29.460 -0.019 0.000 1.286 265 W HN 0.434 nan 8.180 nan 0.000 0.455 266 L N 3.776 125.073 121.223 0.123 0.000 2.591 266 L HA 0.274 4.614 4.340 0.000 0.000 0.257 266 L C -1.151 175.744 176.870 0.042 0.000 0.935 266 L CA -0.329 54.551 54.840 0.066 0.000 0.873 266 L CB 1.950 44.018 42.059 0.016 0.000 1.397 266 L HN 0.135 nan 8.230 nan 0.000 0.414 267 D N 2.612 123.036 120.400 0.039 0.000 2.347 267 D HA 0.266 4.906 4.640 0.000 0.000 0.235 267 D C 1.066 177.371 176.300 0.010 0.000 1.149 267 D CA -0.003 54.011 54.000 0.022 0.000 0.850 267 D CB 1.558 42.372 40.800 0.024 0.000 1.061 267 D HN 0.465 nan 8.370 nan 0.000 0.487 268 V N 1.989 121.902 119.914 -0.002 0.000 3.305 268 V HA -0.065 4.055 4.120 0.000 0.000 0.269 268 V C 1.665 177.754 176.094 -0.007 0.000 1.157 268 V CA 1.715 64.011 62.300 -0.008 0.000 1.157 268 V CB -1.251 30.561 31.823 -0.019 0.000 0.772 268 V HN 0.661 nan 8.190 nan 0.000 0.498 269 T N -2.024 112.527 114.554 -0.006 0.000 3.057 269 T HA 0.441 4.791 4.350 0.000 0.000 0.254 269 T C 1.019 175.719 174.700 -0.000 0.000 1.094 269 T CA 0.506 62.601 62.100 -0.007 0.000 1.088 269 T CB -0.153 68.708 68.868 -0.011 0.000 0.934 269 T HN 0.926 nan 8.240 nan 0.000 0.497 270 A N 1.958 124.781 122.820 0.005 0.000 2.466 270 A HA 0.253 4.573 4.320 0.000 0.000 0.238 270 A C 1.226 178.815 177.584 0.009 0.000 1.074 270 A CA -0.065 51.978 52.037 0.009 0.000 0.774 270 A CB 0.062 19.071 19.000 0.015 0.000 1.015 270 A HN 0.358 nan 8.150 nan 0.000 0.498 271 D N 0.833 121.239 120.400 0.010 0.000 2.117 271 D HA -0.153 4.487 4.640 0.000 0.000 0.198 271 D C 1.115 177.422 176.300 0.012 0.000 0.982 271 D CA 1.871 55.877 54.000 0.009 0.000 0.828 271 D CB -0.330 40.475 40.800 0.009 0.000 0.967 271 D HN 0.798 nan 8.370 nan 0.000 0.464 272 D N 0.925 121.335 120.400 0.016 0.000 2.392 272 D HA -0.034 4.606 4.640 0.000 0.000 0.228 272 D C 1.687 178.001 176.300 0.022 0.000 1.003 272 D CA 0.635 54.647 54.000 0.020 0.000 0.917 272 D CB -0.383 40.431 40.800 0.023 0.000 0.890 272 D HN 0.120 nan 8.370 nan 0.000 0.532 273 A N 0.694 123.525 122.820 0.018 0.000 1.908 273 A HA -0.145 4.175 4.320 0.000 0.000 0.218 273 A C 2.385 179.981 177.584 0.019 0.000 1.181 273 A CA 1.658 53.705 52.037 0.017 0.000 0.627 273 A CB -0.883 18.122 19.000 0.008 0.000 0.818 273 A HN 0.217 nan 8.150 nan 0.000 0.445 274 V N 0.601 120.526 119.914 0.017 0.000 2.343 274 V HA -0.247 3.873 4.120 0.000 0.000 0.247 274 V C 2.145 178.257 176.094 0.030 0.000 1.051 274 V CA 2.303 64.615 62.300 0.020 0.000 1.036 274 V CB -0.835 30.997 31.823 0.015 0.000 0.654 274 V HN 0.494 nan 8.190 nan 0.000 0.451 275 D N -0.006 120.412 120.400 0.030 0.000 2.117 275 D HA -0.106 4.534 4.640 0.000 0.000 0.198 275 D C 2.275 178.605 176.300 0.050 0.000 0.982 275 D CA 1.073 55.094 54.000 0.035 0.000 0.828 275 D CB -0.205 40.612 40.800 0.029 0.000 0.967 275 D HN 0.409 nan 8.370 nan 0.000 0.464 276 K N 0.264 120.695 120.400 0.052 0.000 2.097 276 K HA -0.030 4.291 4.320 0.000 0.000 0.205 276 K C 2.293 178.951 176.600 0.097 0.000 1.050 276 K CA 0.504 56.834 56.287 0.071 0.000 0.938 276 K CB 0.023 32.560 32.500 0.062 0.000 0.718 276 K HN 0.179 nan 8.250 nan 0.000 0.442 277 I N 0.876 121.491 120.570 0.073 0.000 2.202 277 I HA -0.275 3.895 4.170 0.000 0.000 0.242 277 I C 2.253 178.448 176.117 0.131 0.000 1.091 277 I CA 1.079 62.432 61.300 0.089 0.000 1.368 277 I CB -0.205 37.823 38.000 0.047 0.000 1.058 277 I HN 0.048 nan 8.210 nan 0.000 0.410 278 S N 0.117 115.871 115.700 0.090 0.000 2.365 278 S HA -0.283 4.187 4.470 0.000 0.000 0.225 278 S C 1.944 176.597 174.600 0.089 0.000 1.039 278 S CA 1.612 59.860 58.200 0.080 0.000 1.033 278 S CB -0.393 62.838 63.200 0.052 0.000 0.887 278 S HN 0.443 nan 8.310 nan 0.000 0.447 279 E N 0.421 120.674 120.200 0.088 0.000 2.070 279 E HA -0.264 4.086 4.350 0.000 0.000 0.197 279 E C 2.092 178.754 176.600 0.103 0.000 1.004 279 E CA 1.184 57.630 56.400 0.077 0.000 0.805 279 E CB -0.223 29.523 29.700 0.078 0.000 0.744 279 E HN 0.599 nan 8.360 nan 0.000 0.451 280 H N 0.375 119.492 119.070 0.078 0.000 2.352 280 H HA -0.126 4.430 4.556 0.000 0.000 0.299 280 H C 2.303 177.721 175.328 0.150 0.000 1.097 280 H CA 1.521 57.651 56.048 0.137 0.000 1.311 280 H CB -0.022 29.826 29.762 0.142 0.000 1.377 280 H HN 0.206 nan 8.280 nan 0.000 0.504 281 L N 0.048 121.394 121.223 0.206 0.000 2.141 281 L HA -0.140 4.200 4.340 0.000 0.000 0.209 281 L C 2.951 179.861 176.870 0.068 0.000 1.094 281 L CA 0.776 55.728 54.840 0.188 0.000 0.763 281 L CB -0.254 41.908 42.059 0.171 0.000 0.908 281 L HN 0.178 nan 8.230 nan 0.000 0.437 282 R N -0.111 120.400 120.500 0.017 0.000 2.092 282 R HA -0.131 4.209 4.340 0.000 0.000 0.231 282 R C 1.741 177.966 176.300 -0.126 0.000 1.119 282 R CA 1.350 57.430 56.100 -0.034 0.000 0.970 282 R CB -0.153 30.134 30.300 -0.021 0.000 0.864 282 R HN 0.400 nan 8.270 nan 0.000 0.440 283 D N -0.966 119.299 120.400 -0.225 0.000 2.234 283 D HA -0.080 4.560 4.640 0.000 0.000 0.205 283 D C 1.295 177.178 176.300 -0.696 0.000 0.962 283 D CA 1.145 54.865 54.000 -0.467 0.000 0.855 283 D CB 0.204 40.648 40.800 -0.594 0.000 0.951 283 D HN 0.414 nan 8.370 nan 0.000 0.500 284 H N -1.553 117.299 119.070 -0.364 0.000 3.241 284 H HA 0.148 4.704 4.556 0.000 0.000 0.260 284 H C 0.403 175.259 175.328 -0.787 0.000 1.084 284 H CA 0.223 55.910 56.048 -0.601 0.000 1.203 284 H CB 1.077 30.355 29.762 -0.806 0.000 1.524 284 H HN 0.194 nan 8.280 nan 0.000 0.521 285 H N -0.462 118.614 119.070 0.010 0.000 2.904 285 H HA 0.196 4.752 4.556 0.000 0.000 0.242 285 H C 1.053 176.379 175.328 -0.004 0.000 1.193 285 H CA 0.294 56.347 56.048 0.008 0.000 0.946 285 H CB 0.743 30.532 29.762 0.045 0.000 2.135 285 H HN 0.439 nan 8.280 nan 0.000 0.652 286 G N 1.208 110.030 108.800 0.036 0.000 2.321 286 G HA2 -0.259 3.701 3.960 0.000 0.000 0.287 286 G HA3 -0.259 3.701 3.960 0.000 0.000 0.287 286 G C 1.336 176.258 174.900 0.037 0.000 1.018 286 G CA 0.956 46.068 45.100 0.020 0.000 0.855 286 G HN 0.991 nan 8.290 nan 0.000 0.507 287 G N -1.935 106.897 108.800 0.053 0.000 2.159 287 G HA2 -0.236 3.724 3.960 0.000 0.000 0.256 287 G HA3 -0.236 3.724 3.960 0.000 0.000 0.256 287 G C 0.321 175.257 174.900 0.060 0.000 0.977 287 G CA 1.158 46.288 45.100 0.050 0.000 0.652 287 G HN 1.028 nan 8.290 nan 0.000 0.531 288 K N -0.013 120.433 120.400 0.076 0.000 2.318 288 K HA 0.862 5.182 4.320 0.000 0.000 0.249 288 K C -0.131 176.500 176.600 0.051 0.000 0.942 288 K CA 0.022 56.340 56.287 0.053 0.000 0.808 288 K CB 2.307 34.828 32.500 0.035 0.000 1.189 288 K HN 0.813 nan 8.250 nan 0.000 0.428 289 A N 1.177 124.012 122.820 0.025 0.000 2.413 289 A HA 0.464 4.784 4.320 0.000 0.000 0.307 289 A C -0.141 177.434 177.584 -0.015 0.000 1.087 289 A CA -0.563 51.471 52.037 -0.005 0.000 0.750 289 A CB 0.955 19.962 19.000 0.010 0.000 1.296 289 A HN 0.712 nan 8.150 nan 0.000 0.423 290 D N 0.258 120.636 120.400 -0.036 0.000 2.324 290 D HA 0.186 4.826 4.640 0.000 0.000 0.212 290 D C -0.142 176.133 176.300 -0.042 0.000 0.984 290 D CA 1.340 55.312 54.000 -0.045 0.000 0.885 290 D CB 0.505 41.261 40.800 -0.073 0.000 0.996 290 D HN 0.483 nan 8.370 nan 0.000 0.505 291 I N 0.927 121.480 120.570 -0.027 0.000 2.686 291 I HA 0.248 4.418 4.170 0.000 0.000 0.295 291 I C -1.381 174.766 176.117 0.051 0.000 1.114 291 I CA -0.918 60.384 61.300 0.003 0.000 1.038 291 I CB 3.136 41.126 38.000 -0.017 0.000 1.238 291 I HN -0.233 nan 8.210 nan 0.000 0.420 292 L N 7.399 128.654 121.223 0.054 0.000 2.376 292 L HA 0.678 5.018 4.340 0.000 0.000 0.275 292 L C -1.409 175.494 176.870 0.055 0.000 0.987 292 L CA -0.423 54.446 54.840 0.049 0.000 0.828 292 L CB 1.839 43.908 42.059 0.017 0.000 1.249 292 L HN 0.314 nan 8.230 nan 0.000 0.409 293 V N 4.946 124.889 119.914 0.050 0.000 2.347 293 V HA 0.460 4.580 4.120 0.000 0.000 0.280 293 V C -0.193 175.886 176.094 -0.025 0.000 1.021 293 V CA -0.638 61.669 62.300 0.012 0.000 0.847 293 V CB 1.236 33.035 31.823 -0.041 0.000 0.990 293 V HN 0.721 nan 8.190 nan 0.000 0.444 294 N N 4.811 123.496 118.700 -0.027 0.000 2.719 294 N HA 0.239 4.979 4.740 0.000 0.000 0.243 294 N C -0.579 174.906 175.510 -0.042 0.000 1.104 294 N CA 0.021 53.050 53.050 -0.035 0.000 0.981 294 N CB 0.690 39.158 38.487 -0.033 0.000 1.290 294 N HN 0.794 nan 8.380 nan 0.000 0.513 295 N N 0.560 119.230 118.700 -0.051 0.000 2.310 295 N HA 0.600 5.340 4.740 0.000 0.000 0.292 295 N C -1.890 173.589 175.510 -0.052 0.000 1.049 295 N CA -0.678 52.340 53.050 -0.053 0.000 0.849 295 N CB 1.683 40.128 38.487 -0.070 0.000 1.532 295 N HN 0.248 nan 8.380 nan 0.000 0.479 296 A N 1.618 124.414 122.820 -0.041 0.000 2.353 296 A HA 0.709 5.029 4.320 0.000 0.000 0.299 296 A C 0.412 177.978 177.584 -0.030 0.000 1.089 296 A CA -0.250 51.763 52.037 -0.039 0.000 0.736 296 A CB 1.105 20.086 19.000 -0.032 0.000 1.195 296 A HN 0.792 nan 8.150 nan 0.000 0.447 297 G N 0.894 109.673 108.800 -0.034 0.000 2.571 297 G HA2 0.365 4.325 3.960 0.000 0.000 0.225 297 G HA3 0.365 4.325 3.960 0.000 0.000 0.225 297 G C 0.759 175.643 174.900 -0.026 0.000 1.731 297 G CA 0.922 46.000 45.100 -0.037 0.000 0.858 297 G HN 1.169 nan 8.290 nan 0.000 0.611 298 I N -1.302 119.253 120.570 -0.024 0.000 4.779 298 I HA 0.312 4.482 4.170 0.000 0.000 0.339 298 I C 0.807 176.921 176.117 -0.005 0.000 1.293 298 I CA 0.131 61.421 61.300 -0.016 0.000 1.324 298 I CB 0.975 38.959 38.000 -0.027 0.000 1.424 298 I HN 0.267 nan 8.210 nan 0.000 0.489 312 W N 2.480 123.756 121.300 -0.040 0.000 2.378 312 W HA -0.007 4.653 4.660 -0.000 0.000 0.313 312 W C 1.167 177.642 176.519 -0.074 0.000 1.197 312 W CA 2.389 59.699 57.345 -0.060 0.000 1.304 312 W CB -0.092 29.345 29.460 -0.039 0.000 1.148 312 W HN 0.179 nan 8.180 nan 0.000 0.494 313 D N -0.229 120.308 120.400 0.229 0.000 2.149 313 D HA -0.258 4.382 4.640 0.000 0.000 0.194 313 D C 2.165 178.461 176.300 -0.007 0.000 1.001 313 D CA 2.243 56.312 54.000 0.115 0.000 0.849 313 D CB -1.034 39.823 40.800 0.096 0.000 0.939 313 D HN 0.179 nan 8.370 nan 0.000 0.449 314 A N 0.239 123.040 122.820 -0.032 0.000 1.877 314 A HA -0.132 4.188 4.320 0.000 0.000 0.216 314 A C 2.493 179.983 177.584 -0.158 0.000 1.186 314 A CA 1.301 53.295 52.037 -0.071 0.000 0.620 314 A CB -0.780 18.193 19.000 -0.046 0.000 0.822 314 A HN 0.162 nan 8.150 nan 0.000 0.443 315 V N 0.040 119.788 119.914 -0.276 0.000 2.427 315 V HA -0.226 3.894 4.120 0.000 0.000 0.248 315 V C 2.543 178.386 176.094 -0.417 0.000 1.051 315 V CA 1.761 63.780 62.300 -0.467 0.000 1.048 315 V CB -0.654 30.683 31.823 -0.809 0.000 0.666 315 V HN 0.548 nan 8.190 nan 0.000 0.456 316 L N -0.221 120.783 121.223 -0.366 0.000 2.017 316 L HA -0.155 4.185 4.340 0.000 0.000 0.208 316 L C 2.739 179.522 176.870 -0.146 0.000 1.073 316 L CA 1.601 56.285 54.840 -0.260 0.000 0.745 316 L CB -0.741 41.212 42.059 -0.175 0.000 0.894 316 L HN 0.368 nan 8.230 nan 0.000 0.432 317 A N -0.356 122.402 122.820 -0.104 0.000 1.865 317 A HA -0.178 4.142 4.320 0.000 0.000 0.217 317 A C 2.260 179.801 177.584 -0.072 0.000 1.191 317 A CA 2.071 54.069 52.037 -0.065 0.000 0.623 317 A CB -0.899 18.075 19.000 -0.042 0.000 0.826 317 A HN 0.216 nan 8.150 nan 0.000 0.444 318 V N 0.660 120.520 119.914 -0.090 0.000 2.358 318 V HA -0.189 3.931 4.120 0.000 0.000 0.246 318 V C 1.978 178.025 176.094 -0.078 0.000 1.047 318 V CA 2.045 64.301 62.300 -0.074 0.000 1.035 318 V CB -0.730 31.050 31.823 -0.071 0.000 0.658 318 V HN 0.586 nan 8.190 nan 0.000 0.452 319 N N -1.235 117.395 118.700 -0.116 0.000 2.368 319 N HA 0.114 4.854 4.740 0.000 0.000 0.178 319 N C 1.352 176.808 175.510 -0.091 0.000 1.076 319 N CA 0.496 53.484 53.050 -0.103 0.000 0.889 319 N CB 1.227 39.630 38.487 -0.140 0.000 1.040 319 N HN 0.349 nan 8.380 nan 0.000 0.463 320 L N 0.209 121.373 121.223 -0.098 0.000 2.638 320 L HA 0.305 4.645 4.340 0.000 0.000 0.195 320 L C 1.783 178.621 176.870 -0.052 0.000 1.065 320 L CA 0.633 55.429 54.840 -0.074 0.000 0.859 320 L CB -0.549 41.460 42.059 -0.083 0.000 1.269 320 L HN -0.127 nan 8.230 nan 0.000 0.484 321 L N 0.134 121.326 121.223 -0.051 0.000 1.994 321 L HA -0.121 4.219 4.340 0.000 0.000 0.208 321 L C 2.659 179.512 176.870 -0.028 0.000 1.071 321 L CA 1.480 56.301 54.840 -0.032 0.000 0.745 321 L CB -1.034 41.010 42.059 -0.025 0.000 0.892 321 L HN 0.390 nan 8.230 nan 0.000 0.431 322 A N 0.869 123.669 122.820 -0.032 0.000 1.865 322 A HA -0.141 4.179 4.320 0.000 0.000 0.217 322 A C -0.013 177.556 177.584 -0.026 0.000 1.191 322 A CA 1.977 53.998 52.037 -0.026 0.000 0.623 322 A CB -1.992 16.991 19.000 -0.028 0.000 0.826 322 A HN 0.330 nan 8.150 nan 0.000 0.444 323 P HA -0.113 nan 4.420 nan 0.000 0.222 323 P C 1.562 178.846 177.300 -0.026 0.000 1.147 323 P CA 0.929 64.011 63.100 -0.029 0.000 0.790 323 P CB -0.112 31.567 31.700 -0.035 0.000 0.780 324 L N -0.016 121.192 121.223 -0.026 0.000 2.023 324 L HA -0.026 4.314 4.340 0.000 0.000 0.205 324 L C 2.615 179.475 176.870 -0.015 0.000 1.073 324 L CA 1.756 56.583 54.840 -0.021 0.000 0.745 324 L CB -1.015 41.032 42.059 -0.020 0.000 0.900 324 L HN -0.281 nan 8.230 nan 0.000 0.435 325 R N -0.407 120.085 120.500 -0.013 0.000 2.133 325 R HA -0.219 4.121 4.340 0.000 0.000 0.245 325 R C 2.185 178.481 176.300 -0.007 0.000 1.137 325 R CA 1.893 57.987 56.100 -0.008 0.000 0.947 325 R CB -1.351 28.945 30.300 -0.007 0.000 0.865 325 R HN 0.322 nan 8.270 nan 0.000 0.437 326 L N 0.402 121.619 121.223 -0.009 0.000 2.079 326 L HA -0.144 4.196 4.340 0.000 0.000 0.210 326 L C 2.423 179.289 176.870 -0.006 0.000 1.081 326 L CA 1.840 56.676 54.840 -0.006 0.000 0.752 326 L CB -1.091 40.962 42.059 -0.010 0.000 0.896 326 L HN 0.219 nan 8.230 nan 0.000 0.433 327 T N -1.153 113.395 114.554 -0.011 0.000 2.737 327 T HA -0.149 4.201 4.350 0.000 0.000 0.265 327 T C 1.742 176.436 174.700 -0.009 0.000 1.038 327 T CA 1.339 63.431 62.100 -0.013 0.000 1.144 327 T CB -0.092 68.764 68.868 -0.020 0.000 0.866 327 T HN 0.400 nan 8.240 nan 0.000 0.434 328 E N 0.497 120.691 120.200 -0.009 0.000 2.106 328 E HA -0.047 4.303 4.350 0.000 0.000 0.192 328 E C 2.538 179.137 176.600 -0.002 0.000 0.984 328 E CA 0.857 57.253 56.400 -0.006 0.000 0.806 328 E CB -0.324 29.373 29.700 -0.006 0.000 0.750 328 E HN 0.527 nan 8.360 nan 0.000 0.458 329 G N 1.443 110.243 108.800 -0.000 0.000 2.414 329 G HA2 -0.218 3.742 3.960 0.000 0.000 0.215 329 G HA3 -0.218 3.742 3.960 0.000 0.000 0.215 329 G C 1.589 176.493 174.900 0.007 0.000 1.188 329 G CA 0.401 45.503 45.100 0.004 0.000 0.783 329 G HN 0.075 nan 8.290 nan 0.000 0.537 330 L N 0.270 121.497 121.223 0.006 0.000 2.217 330 L HA 0.002 4.342 4.340 0.000 0.000 0.211 330 L C 2.847 179.721 176.870 0.007 0.000 1.107 330 L CA 0.116 54.962 54.840 0.010 0.000 0.783 330 L CB -0.270 41.797 42.059 0.012 0.000 0.919 330 L HN 0.085 nan 8.230 nan 0.000 0.442 331 V N 0.018 119.933 119.914 0.001 0.000 2.407 331 V HA -0.071 4.049 4.120 0.000 0.000 0.245 331 V C 2.535 178.629 176.094 0.000 0.000 1.041 331 V CA 1.787 64.086 62.300 -0.001 0.000 1.040 331 V CB -0.835 30.984 31.823 -0.006 0.000 0.671 331 V HN 0.515 nan 8.190 nan 0.000 0.455 332 G N 1.340 110.140 108.800 0.001 0.000 2.484 332 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 332 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 332 G C 1.075 175.978 174.900 0.004 0.000 1.130 332 G CA 0.831 45.932 45.100 0.002 0.000 0.784 332 G HN 0.690 nan 8.290 nan 0.000 0.543 333 N N -0.597 118.107 118.700 0.007 0.000 2.235 333 N HA 0.242 4.982 4.740 0.000 0.000 0.209 333 N C 1.367 176.883 175.510 0.009 0.000 1.122 333 N CA 0.232 53.288 53.050 0.009 0.000 0.845 333 N CB 0.001 38.495 38.487 0.012 0.000 1.004 333 N HN 0.321 nan 8.380 nan 0.000 0.499 334 G N -0.579 108.225 108.800 0.007 0.000 2.162 334 G HA2 -0.345 3.615 3.960 0.000 0.000 0.260 334 G HA3 -0.345 3.615 3.960 0.000 0.000 0.260 334 G C 1.021 175.928 174.900 0.011 0.000 0.976 334 G CA 0.545 45.649 45.100 0.007 0.000 0.655 334 G HN 0.368 nan 8.290 nan 0.000 0.533 335 S N -0.615 115.094 115.700 0.015 0.000 2.402 335 S HA 0.195 4.665 4.470 0.000 0.000 0.229 335 S C 1.057 175.667 174.600 0.018 0.000 1.021 335 S CA 1.014 59.227 58.200 0.023 0.000 0.974 335 S CB 0.041 63.258 63.200 0.030 0.000 0.800 335 S HN 0.559 nan 8.310 nan 0.000 0.484 336 I N 0.593 121.169 120.570 0.009 0.000 2.418 336 I HA 0.541 4.711 4.170 0.000 0.000 0.287 336 I C 0.488 176.603 176.117 -0.003 0.000 1.008 336 I CA -0.562 60.739 61.300 0.002 0.000 1.104 336 I CB 1.999 39.998 38.000 -0.001 0.000 1.264 336 I HN 0.153 nan 8.210 nan 0.000 0.438 337 G N 3.728 112.524 108.800 -0.006 0.000 3.247 337 G HA2 0.290 4.250 3.960 0.000 0.000 0.199 337 G HA3 0.290 4.250 3.960 0.000 0.000 0.199 337 G C -0.606 174.287 174.900 -0.012 0.000 1.172 337 G CA -0.394 44.701 45.100 -0.008 0.000 0.844 337 G HN 0.400 nan 8.290 nan 0.000 0.619 338 E N 0.755 120.948 120.200 -0.012 0.000 3.288 338 E HA 0.158 4.508 4.350 0.000 0.000 0.237 338 E C 1.141 177.729 176.600 -0.020 0.000 0.958 338 E CA 1.521 57.913 56.400 -0.014 0.000 0.947 338 E CB -0.105 29.588 29.700 -0.013 0.000 0.896 338 E HN 1.419 nan 8.360 nan 0.000 0.566 339 G N 2.559 111.345 108.800 -0.024 0.000 2.163 339 G HA2 -0.204 3.756 3.960 0.000 0.000 0.213 339 G HA3 -0.204 3.756 3.960 0.000 0.000 0.213 339 G C 0.640 175.517 174.900 -0.038 0.000 0.991 339 G CA -0.078 45.002 45.100 -0.033 0.000 0.653 339 G HN 0.780 nan 8.290 nan 0.000 0.518 340 G N -0.561 108.221 108.800 -0.031 0.000 2.606 340 G HA2 0.554 4.514 3.960 0.000 0.000 0.252 340 G HA3 0.554 4.514 3.960 0.000 0.000 0.252 340 G C -0.146 174.732 174.900 -0.036 0.000 1.206 340 G CA -0.333 44.749 45.100 -0.031 0.000 0.861 340 G HN 0.377 nan 8.290 nan 0.000 0.561 341 R N -0.197 120.283 120.500 -0.033 0.000 2.510 341 R HA 0.383 4.723 4.340 0.000 0.000 0.287 341 R C -1.466 174.821 176.300 -0.021 0.000 1.084 341 R CA -0.594 55.485 56.100 -0.034 0.000 0.934 341 R CB 1.736 32.014 30.300 -0.036 0.000 1.201 341 R HN 0.323 nan 8.270 nan 0.000 0.431 342 V N 4.880 124.769 119.914 -0.041 0.000 2.555 342 V HA 0.625 4.745 4.120 0.000 0.000 0.302 342 V C 0.016 176.069 176.094 -0.069 0.000 1.038 342 V CA -0.727 61.550 62.300 -0.039 0.000 0.887 342 V CB 2.224 34.020 31.823 -0.046 0.000 0.991 342 V HN 0.576 nan 8.190 nan 0.000 0.434 343 I N 3.488 124.036 120.570 -0.037 0.000 2.497 343 I HA 0.562 4.732 4.170 0.000 0.000 0.284 343 I C 0.553 176.646 176.117 -0.039 0.000 1.060 343 I CA -0.246 61.022 61.300 -0.054 0.000 1.071 343 I CB 1.967 39.995 38.000 0.047 0.000 1.216 343 I HN 0.711 nan 8.210 nan 0.000 0.442 344 G N 5.408 114.167 108.800 -0.068 0.000 2.400 344 G HA2 0.635 4.595 3.960 0.000 0.000 0.301 344 G HA3 0.635 4.595 3.960 0.000 0.000 0.301 344 G C -1.334 173.549 174.900 -0.028 0.000 1.154 344 G CA -0.364 44.708 45.100 -0.047 0.000 0.852 344 G HN 0.423 nan 8.290 nan 0.000 0.511 345 L N 1.588 122.796 121.223 -0.025 0.000 2.406 345 L HA 0.501 4.841 4.340 0.000 0.000 0.270 345 L C 0.353 177.208 176.870 -0.024 0.000 0.982 345 L CA -0.420 54.409 54.840 -0.019 0.000 0.843 345 L CB 1.477 43.521 42.059 -0.025 0.000 1.225 345 L HN 0.493 nan 8.230 nan 0.000 0.412 346 S N 1.713 117.401 115.700 -0.020 0.000 2.596 346 S HA 0.319 4.789 4.470 0.000 0.000 0.260 346 S C 0.516 175.099 174.600 -0.029 0.000 1.336 346 S CA -0.510 57.680 58.200 -0.016 0.000 0.993 346 S CB 0.627 63.819 63.200 -0.014 0.000 0.923 346 S HN 0.753 nan 8.310 nan 0.000 0.567 347 S N 0.035 115.730 115.700 -0.009 0.000 2.587 347 S HA 0.303 4.773 4.470 0.000 0.000 0.260 347 S C 0.453 174.962 174.600 -0.153 0.000 1.353 347 S CA -0.362 57.803 58.200 -0.059 0.000 0.995 347 S CB -0.021 63.184 63.200 0.007 0.000 0.912 347 S HN 0.425 nan 8.310 nan 0.000 0.568 358 T N 2.203 116.858 114.554 0.169 0.000 2.708 358 T HA -0.132 4.218 4.350 0.000 0.000 0.266 358 T C 1.574 176.349 174.700 0.125 0.000 1.037 358 T CA 2.433 64.652 62.100 0.199 0.000 1.146 358 T CB 0.102 69.141 68.868 0.286 0.000 0.865 358 T HN 0.539 nan 8.240 nan 0.000 0.435 359 N N 0.184 118.837 118.700 -0.078 0.000 2.188 359 N HA -0.094 4.646 4.740 0.000 0.000 0.184 359 N C 1.472 176.662 175.510 -0.533 0.000 1.018 359 N CA 1.586 54.184 53.050 -0.754 0.000 0.858 359 N CB -1.063 36.653 38.487 -1.286 0.000 0.989 359 N HN 0.470 nan 8.380 nan 0.000 0.426 360 Y N 0.721 120.880 120.300 -0.236 0.000 2.263 360 Y HA 0.165 4.715 4.550 0.000 0.000 0.292 360 Y C 2.685 178.518 175.900 -0.111 0.000 1.130 360 Y CA 1.093 59.095 58.100 -0.164 0.000 1.179 360 Y CB -0.480 37.916 38.460 -0.106 0.000 0.998 360 Y HN 0.190 nan 8.280 nan 0.000 0.532 361 A N -0.342 122.533 122.820 0.091 0.000 1.902 361 A HA -0.200 4.120 4.320 0.000 0.000 0.217 361 A C 2.256 179.855 177.584 0.026 0.000 1.181 361 A CA 2.321 54.396 52.037 0.064 0.000 0.623 361 A CB -1.230 17.817 19.000 0.078 0.000 0.818 361 A HN 0.409 nan 8.150 nan 0.000 0.443 362 T N 0.164 114.714 114.554 -0.005 0.000 2.746 362 T HA -0.159 4.191 4.350 0.000 0.000 0.267 362 T C 2.154 176.817 174.700 -0.061 0.000 1.039 362 T CA 2.221 64.314 62.100 -0.012 0.000 1.142 362 T CB -0.755 68.118 68.868 0.008 0.000 0.866 362 T HN 0.825 nan 8.240 nan 0.000 0.444 363 T N 0.257 114.732 114.554 -0.133 0.000 2.951 363 T HA 0.057 4.407 4.350 0.000 0.000 0.268 363 T C 1.873 176.541 174.700 -0.054 0.000 1.073 363 T CA 0.948 62.974 62.100 -0.123 0.000 1.134 363 T CB -0.150 68.602 68.868 -0.194 0.000 0.884 363 T HN 0.340 nan 8.240 nan 0.000 0.479 364 K N 1.282 121.670 120.400 -0.019 0.000 2.025 364 K HA 0.079 4.399 4.320 0.000 0.000 0.207 364 K C 2.652 179.250 176.600 -0.003 0.000 1.049 364 K CA 1.121 57.408 56.287 0.000 0.000 0.933 364 K CB -0.641 31.872 32.500 0.021 0.000 0.714 364 K HN 0.394 nan 8.250 nan 0.000 0.438 365 A N 0.928 123.750 122.820 0.003 0.000 1.908 365 A HA -0.111 4.209 4.320 0.000 0.000 0.218 365 A C 2.371 179.954 177.584 -0.002 0.000 1.181 365 A CA 2.019 54.060 52.037 0.006 0.000 0.627 365 A CB -1.452 17.560 19.000 0.019 0.000 0.818 365 A HN 0.567 nan 8.150 nan 0.000 0.445 366 G N -0.703 108.091 108.800 -0.009 0.000 2.513 366 G HA2 -0.343 3.617 3.960 0.000 0.000 0.219 366 G HA3 -0.343 3.617 3.960 0.000 0.000 0.219 366 G C 1.522 176.408 174.900 -0.022 0.000 1.160 366 G CA 1.795 46.885 45.100 -0.017 0.000 0.767 366 G HN 0.453 nan 8.290 nan 0.000 0.571 367 M N 0.321 119.905 119.600 -0.027 0.000 2.229 367 M HA 0.215 4.695 4.480 0.000 0.000 0.264 367 M C 2.307 178.588 176.300 -0.032 0.000 1.063 367 M CA 0.909 56.190 55.300 -0.032 0.000 1.114 367 M CB -0.256 32.325 32.600 -0.032 0.000 1.387 367 M HN 0.285 nan 8.290 nan 0.000 0.420 368 I N -1.042 119.514 120.570 -0.023 0.000 2.252 368 I HA -0.180 3.990 4.170 0.000 0.000 0.245 368 I C 2.335 178.440 176.117 -0.021 0.000 1.102 368 I CA 1.228 62.514 61.300 -0.022 0.000 1.385 368 I CB -1.228 36.765 38.000 -0.011 0.000 1.064 368 I HN 0.424 nan 8.210 nan 0.000 0.414 369 G N 1.581 110.372 108.800 -0.015 0.000 2.459 369 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 369 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 369 G C 1.688 176.576 174.900 -0.020 0.000 1.183 369 G CA 0.778 45.871 45.100 -0.013 0.000 0.776 369 G HN 0.292 nan 8.290 nan 0.000 0.552 370 I N 0.858 121.413 120.570 -0.025 0.000 2.113 370 I HA -0.267 3.903 4.170 0.000 0.000 0.242 370 I C 3.034 179.128 176.117 -0.038 0.000 1.064 370 I CA 1.886 63.168 61.300 -0.030 0.000 1.320 370 I CB -0.652 37.327 38.000 -0.034 0.000 1.028 370 I HN 0.146 nan 8.210 nan 0.000 0.406 371 T N -0.281 114.244 114.554 -0.048 0.000 2.746 371 T HA -0.232 4.118 4.350 0.000 0.000 0.267 371 T C 1.878 176.547 174.700 -0.052 0.000 1.039 371 T CA 1.405 63.466 62.100 -0.066 0.000 1.142 371 T CB -0.230 68.588 68.868 -0.083 0.000 0.866 371 T HN 0.427 nan 8.240 nan 0.000 0.444 372 Q N 0.166 119.945 119.800 -0.035 0.000 2.137 372 Q HA 0.177 4.517 4.340 0.000 0.000 0.198 372 Q C 2.705 178.694 176.000 -0.018 0.000 0.960 372 Q CA 1.042 56.831 55.803 -0.023 0.000 0.847 372 Q CB -0.193 28.537 28.738 -0.014 0.000 0.915 372 Q HN 0.530 nan 8.270 nan 0.000 0.448 373 A N 0.803 123.612 122.820 -0.018 0.000 1.873 373 A HA -0.103 4.217 4.320 0.000 0.000 0.215 373 A C 1.938 179.512 177.584 -0.016 0.000 1.186 373 A CA 0.972 53.001 52.037 -0.014 0.000 0.616 373 A CB -0.546 18.448 19.000 -0.011 0.000 0.823 373 A HN 0.280 nan 8.150 nan 0.000 0.442 374 L N -0.772 120.438 121.223 -0.022 0.000 2.478 374 L HA -0.052 4.288 4.340 0.000 0.000 0.223 374 L C 2.878 179.734 176.870 -0.024 0.000 1.140 374 L CA 0.564 55.390 54.840 -0.023 0.000 0.842 374 L CB -0.522 41.520 42.059 -0.028 0.000 0.953 374 L HN 0.461 nan 8.230 nan 0.000 0.452 375 A N 1.012 123.816 122.820 -0.027 0.000 1.873 375 A HA -0.071 4.249 4.320 0.000 0.000 0.215 375 A C -0.040 177.535 177.584 -0.017 0.000 1.186 375 A CA 1.207 53.228 52.037 -0.027 0.000 0.616 375 A CB -1.529 17.454 19.000 -0.028 0.000 0.823 375 A HN 0.232 nan 8.150 nan 0.000 0.442 376 P HA -0.111 nan 4.420 nan 0.000 0.214 376 P C 1.772 179.067 177.300 -0.008 0.000 1.163 376 P CA 1.897 64.992 63.100 -0.007 0.000 0.883 376 P CB -0.380 31.317 31.700 -0.005 0.000 0.788 377 G N -0.631 108.164 108.800 -0.009 0.000 2.408 377 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 377 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 377 G C 1.505 176.399 174.900 -0.010 0.000 1.150 377 G CA 0.462 45.556 45.100 -0.009 0.000 0.776 377 G HN 0.207 nan 8.290 nan 0.000 0.542 378 L N 0.579 121.793 121.223 -0.014 0.000 2.056 378 L HA -0.006 4.334 4.340 0.000 0.000 0.207 378 L C 3.423 180.285 176.870 -0.015 0.000 1.078 378 L CA 0.858 55.688 54.840 -0.017 0.000 0.749 378 L CB -0.491 41.554 42.059 -0.024 0.000 0.901 378 L HN 0.286 nan 8.230 nan 0.000 0.433 379 A N 0.487 123.299 122.820 -0.013 0.000 1.903 379 A HA -0.301 4.019 4.320 0.000 0.000 0.219 379 A C 2.499 180.079 177.584 -0.006 0.000 1.191 379 A CA 2.154 54.186 52.037 -0.008 0.000 0.638 379 A CB -0.853 18.145 19.000 -0.004 0.000 0.823 379 A HN 0.432 nan 8.150 nan 0.000 0.451 380 A N -0.810 122.007 122.820 -0.006 0.000 2.070 380 A HA -0.117 4.203 4.320 0.000 0.000 0.220 380 A C 1.894 179.475 177.584 -0.006 0.000 1.159 380 A CA 1.716 53.750 52.037 -0.005 0.000 0.656 380 A CB -0.328 18.669 19.000 -0.004 0.000 0.800 380 A HN 0.569 nan 8.150 nan 0.000 0.453 381 K N -1.106 119.290 120.400 -0.008 0.000 2.410 381 K HA 0.278 4.598 4.320 0.000 0.000 0.200 381 K C 0.838 177.432 176.600 -0.010 0.000 1.023 381 K CA 0.355 56.637 56.287 -0.008 0.000 1.149 381 K CB 0.018 32.513 32.500 -0.009 0.000 0.859 381 K HN 0.535 nan 8.250 nan 0.000 0.514 382 G N 2.123 110.917 108.800 -0.010 0.000 2.283 382 G HA2 -0.268 3.692 3.960 0.000 0.000 0.280 382 G HA3 -0.268 3.692 3.960 0.000 0.000 0.280 382 G C -0.081 174.809 174.900 -0.016 0.000 1.029 382 G CA 0.200 45.293 45.100 -0.012 0.000 0.840 382 G HN 0.312 nan 8.290 nan 0.000 0.505 383 I N 1.019 121.578 120.570 -0.018 0.000 2.436 383 I HA 0.419 4.589 4.170 0.000 0.000 0.289 383 I C 0.774 176.873 176.117 -0.029 0.000 1.010 383 I CA -0.534 60.751 61.300 -0.024 0.000 1.098 383 I CB 2.073 40.059 38.000 -0.023 0.000 1.266 383 I HN 0.238 nan 8.210 nan 0.000 0.434 384 T N 4.555 119.087 114.554 -0.037 0.000 2.913 384 T HA 0.689 5.039 4.350 0.000 0.000 0.287 384 T C -0.512 174.142 174.700 -0.078 0.000 1.008 384 T CA -0.517 61.553 62.100 -0.050 0.000 1.067 384 T CB 1.914 70.754 68.868 -0.047 0.000 0.996 384 T HN 0.513 nan 8.240 nan 0.000 0.513 385 I N 2.331 122.838 120.570 -0.105 0.000 2.499 385 I HA 0.503 4.673 4.170 0.000 0.000 0.288 385 I C -1.258 174.717 176.117 -0.237 0.000 1.048 385 I CA -0.759 60.455 61.300 -0.143 0.000 1.062 385 I CB 1.445 39.386 38.000 -0.099 0.000 1.238 385 I HN 0.765 nan 8.210 nan 0.000 0.426 386 N N 5.082 123.552 118.700 -0.383 0.000 2.774 386 N HA 0.837 5.577 4.740 0.000 0.000 0.264 386 N C -1.556 173.652 175.510 -0.504 0.000 1.415 386 N CA -0.710 51.964 53.050 -0.628 0.000 0.815 386 N CB 2.252 39.829 38.487 -1.516 0.000 1.514 386 N HN 0.589 nan 8.380 nan 0.000 0.523 387 A N 0.164 122.726 122.820 -0.431 0.000 2.556 387 A HA 0.709 5.029 4.320 0.000 0.000 0.294 387 A C -1.338 176.239 177.584 -0.010 0.000 1.091 387 A CA -0.499 51.435 52.037 -0.171 0.000 0.704 387 A CB 1.447 20.386 19.000 -0.100 0.000 1.300 387 A HN 0.270 nan 8.150 nan 0.000 0.406 388 V N 0.714 120.665 119.914 0.062 0.000 2.540 388 V HA 0.685 4.805 4.120 0.000 0.000 0.302 388 V C 0.247 176.373 176.094 0.053 0.000 1.035 388 V CA -0.110 62.264 62.300 0.123 0.000 0.873 388 V CB 1.655 33.584 31.823 0.177 0.000 0.992 388 V HN 1.397 nan 8.190 nan 0.000 0.428 389 A N 7.868 130.716 122.820 0.047 0.000 2.412 389 A HA 0.801 5.121 4.320 0.000 0.000 0.334 389 A C -2.263 175.329 177.584 0.012 0.000 1.419 389 A CA -1.381 50.667 52.037 0.017 0.000 0.930 389 A CB 0.350 19.358 19.000 0.014 0.000 1.149 389 A HN 0.600 nan 8.150 nan 0.000 0.515 390 P HA 0.502 nan 4.420 nan 0.000 0.333 390 P C 0.648 177.912 177.300 -0.060 0.000 1.315 390 P CA 0.632 63.715 63.100 -0.028 0.000 0.746 390 P CB 0.175 31.843 31.700 -0.054 0.000 1.575 391 G N -1.353 107.388 108.800 -0.099 0.000 2.870 391 G HA2 -0.221 3.739 3.960 0.000 0.000 0.685 391 G HA3 -0.221 3.739 3.960 0.000 0.000 0.685 391 G C -0.958 173.946 174.900 0.007 0.000 1.556 391 G CA -0.621 44.386 45.100 -0.155 0.000 1.042 391 G HN 0.356 nan 8.290 nan 0.000 0.592 392 F N 0.758 120.697 119.950 -0.018 0.000 2.396 392 F HA 0.684 5.211 4.527 0.000 0.000 0.343 392 F C 1.106 176.878 175.800 -0.048 0.000 1.104 392 F CA 0.073 58.053 58.000 -0.033 0.000 1.161 392 F CB 1.393 40.377 39.000 -0.027 0.000 1.146 392 F HN 0.551 nan 8.300 nan 0.000 0.522 393 I N 0.810 121.433 120.570 0.089 0.000 3.415 393 I HA 0.365 4.535 4.170 0.000 0.000 0.269 393 I C -0.722 175.405 176.117 0.016 0.000 0.564 393 I CA -0.012 61.274 61.300 -0.023 0.000 3.056 393 I CB 0.591 38.521 38.000 -0.118 0.000 1.513 393 I HN 0.399 nan 8.210 nan 0.000 0.535 420 Q N -0.174 119.352 119.800 -0.455 0.000 2.418 420 Q HA 0.401 4.741 4.340 0.000 0.000 0.282 420 Q C -2.193 173.731 176.000 -0.127 0.000 1.044 420 Q CA -1.587 54.101 55.803 -0.191 0.000 0.813 420 Q CB 2.817 31.497 28.738 -0.097 0.000 1.428 420 Q HN 0.230 nan 8.270 nan 0.000 0.402 421 P HA -0.189 nan 4.420 nan 0.000 0.216 421 P C 1.443 178.731 177.300 -0.020 0.000 1.153 421 P CA 1.157 64.227 63.100 -0.051 0.000 0.858 421 P CB 0.300 31.974 31.700 -0.043 0.000 0.789 422 V N 0.530 120.445 119.914 0.002 0.000 2.380 422 V HA -0.283 3.837 4.120 0.000 0.000 0.251 422 V C 1.633 177.770 176.094 0.071 0.000 1.063 422 V CA 2.393 64.719 62.300 0.044 0.000 1.055 422 V CB -1.099 30.763 31.823 0.065 0.000 0.657 422 V HN 0.075 nan 8.190 nan 0.000 0.455 423 D N -0.378 120.055 120.400 0.056 0.000 2.144 423 D HA -0.120 4.520 4.640 0.000 0.000 0.199 423 D C 2.177 178.548 176.300 0.117 0.000 0.984 423 D CA 1.642 55.705 54.000 0.105 0.000 0.834 423 D CB -0.239 40.598 40.800 0.063 0.000 0.955 423 D HN 0.481 nan 8.370 nan 0.000 0.465 424 V N 1.661 121.608 119.914 0.056 0.000 2.323 424 V HA -0.186 3.935 4.120 0.000 0.000 0.244 424 V C 2.630 178.768 176.094 0.073 0.000 1.041 424 V CA 1.637 63.974 62.300 0.062 0.000 1.025 424 V CB -0.777 31.051 31.823 0.009 0.000 0.656 424 V HN 0.159 nan 8.190 nan 0.000 0.451 425 A N -0.267 122.579 122.820 0.044 0.000 1.908 425 A HA -0.237 4.083 4.320 0.000 0.000 0.218 425 A C 2.168 179.817 177.584 0.108 0.000 1.181 425 A CA 1.798 53.854 52.037 0.033 0.000 0.627 425 A CB -0.454 18.545 19.000 -0.001 0.000 0.818 425 A HN 0.554 nan 8.150 nan 0.000 0.445 426 E N -0.115 120.171 120.200 0.145 0.000 2.118 426 E HA -0.170 4.180 4.350 0.000 0.000 0.195 426 E C 2.307 178.979 176.600 0.119 0.000 0.992 426 E CA 1.212 57.727 56.400 0.193 0.000 0.804 426 E CB -0.496 29.377 29.700 0.288 0.000 0.741 426 E HN 0.627 nan 8.360 nan 0.000 0.458 427 A N 1.172 124.066 122.820 0.125 0.000 1.898 427 A HA -0.116 4.204 4.320 0.000 0.000 0.216 427 A C 2.309 179.884 177.584 -0.015 0.000 1.181 427 A CA 0.900 52.918 52.037 -0.032 0.000 0.620 427 A CB -0.600 18.497 19.000 0.162 0.000 0.819 427 A HN 0.136 nan 8.150 nan 0.000 0.442 428 I N -0.008 120.651 120.570 0.149 0.000 2.208 428 I HA -0.305 3.865 4.170 0.000 0.000 0.245 428 I C 2.868 179.155 176.117 0.283 0.000 1.097 428 I CA 1.200 62.654 61.300 0.257 0.000 1.363 428 I CB -0.172 37.930 38.000 0.170 0.000 1.051 428 I HN 0.347 nan 8.210 nan 0.000 0.413 429 A N -0.219 122.752 122.820 0.251 0.000 2.015 429 A HA -0.247 4.073 4.320 0.000 0.000 0.219 429 A C 2.246 179.819 177.584 -0.019 0.000 1.163 429 A CA 1.327 53.483 52.037 0.199 0.000 0.646 429 A CB -0.878 18.245 19.000 0.205 0.000 0.806 429 A HN 0.585 nan 8.150 nan 0.000 0.448 430 Y N -0.364 119.748 120.300 -0.313 0.000 2.145 430 Y HA -0.186 4.364 4.550 -0.000 0.000 0.286 430 Y C 1.765 177.475 175.900 -0.317 0.000 1.145 430 Y CA 1.692 59.475 58.100 -0.529 0.000 1.148 430 Y CB -0.635 36.993 38.460 -1.387 0.000 0.981 430 Y HN 0.216 nan 8.280 nan 0.000 0.507 431 F N 0.780 120.406 119.950 -0.541 0.000 2.134 431 F HA -0.083 4.444 4.527 -0.000 0.000 0.299 431 F C 2.715 178.337 175.800 -0.297 0.000 1.097 431 F CA 1.272 58.972 58.000 -0.501 0.000 1.264 431 F CB -1.366 37.498 39.000 -0.227 0.000 1.001 431 F HN 0.199 nan 8.300 nan 0.000 0.479 432 A N -0.826 121.993 122.820 -0.001 0.000 2.076 432 A HA -0.141 4.179 4.320 0.000 0.000 0.220 432 A C 1.624 179.113 177.584 -0.157 0.000 1.160 432 A CA 1.054 53.035 52.037 -0.093 0.000 0.653 432 A CB -0.956 17.908 19.000 -0.227 0.000 0.801 432 A HN 0.234 nan 8.150 nan 0.000 0.455 433 S N 0.273 115.881 115.700 -0.154 0.000 2.549 433 S HA 0.203 4.673 4.470 0.000 0.000 0.286 433 S C -0.976 173.554 174.600 -0.116 0.000 1.314 433 S CA -0.796 57.325 58.200 -0.131 0.000 1.062 433 S CB 0.718 63.881 63.200 -0.063 0.000 0.865 433 S HN 0.290 nan 8.310 nan 0.000 0.498 434 P HA -0.007 nan 4.420 nan 0.000 0.225 434 P C 0.689 177.939 177.300 -0.085 0.000 1.148 434 P CA 0.931 63.965 63.100 -0.110 0.000 0.779 434 P CB -0.094 31.528 31.700 -0.130 0.000 0.780 435 A N -0.530 122.242 122.820 -0.080 0.000 2.251 435 A HA 0.122 4.442 4.320 0.000 0.000 0.209 435 A C 1.700 179.314 177.584 0.049 0.000 1.187 435 A CA 0.464 52.493 52.037 -0.014 0.000 0.823 435 A CB -0.666 18.327 19.000 -0.012 0.000 0.846 435 A HN 0.090 nan 8.150 nan 0.000 0.486 436 S N 1.535 117.230 115.700 -0.008 0.000 2.552 436 S HA 0.000 4.470 4.470 0.000 0.000 0.246 436 S C 1.393 175.987 174.600 -0.010 0.000 1.019 436 S CA -0.075 58.108 58.200 -0.028 0.000 1.045 436 S CB -0.395 62.690 63.200 -0.192 0.000 0.784 436 S HN 0.861 nan 8.310 nan 0.000 0.453 437 N N 2.293 120.995 118.700 0.002 0.000 2.289 437 N HA -0.108 4.632 4.740 0.000 0.000 0.184 437 N C 1.236 176.760 175.510 0.023 0.000 1.016 437 N CA 1.136 54.187 53.050 0.003 0.000 0.872 437 N CB -0.225 38.261 38.487 -0.003 0.000 0.973 437 N HN 0.424 nan 8.380 nan 0.000 0.433 438 A N 0.514 123.361 122.820 0.045 0.000 2.278 438 A HA 0.316 4.636 4.320 0.000 0.000 0.212 438 A C 0.357 177.994 177.584 0.088 0.000 1.213 438 A CA -0.259 51.815 52.037 0.061 0.000 0.840 438 A CB 0.068 19.110 19.000 0.070 0.000 0.866 438 A HN 0.114 nan 8.150 nan 0.000 0.489 439 V N 0.346 120.314 119.914 0.090 0.000 2.313 439 V HA 0.567 4.687 4.120 0.000 0.000 0.278 439 V C -0.017 176.134 176.094 0.095 0.000 1.017 439 V CA -0.142 62.246 62.300 0.146 0.000 0.823 439 V CB 0.890 32.837 31.823 0.206 0.000 1.010 439 V HN 0.279 nan 8.190 nan 0.000 0.443 440 T N 2.681 117.280 114.554 0.075 0.000 2.868 440 T HA 0.613 4.963 4.350 0.000 0.000 0.306 440 T C 0.690 175.388 174.700 -0.004 0.000 1.224 440 T CA 0.583 62.683 62.100 0.000 0.000 1.012 440 T CB 1.602 70.465 68.868 -0.009 0.000 1.221 440 T HN 1.446 nan 8.240 nan 0.000 0.499 441 G N 2.535 111.300 108.800 -0.058 0.000 2.168 441 G HA2 -0.215 3.745 3.960 0.000 0.000 0.257 441 G HA3 -0.215 3.745 3.960 0.000 0.000 0.257 441 G C 0.044 174.920 174.900 -0.039 0.000 0.997 441 G CA 0.193 45.264 45.100 -0.048 0.000 0.708 441 G HN 0.763 nan 8.290 nan 0.000 0.520 442 N N -0.619 118.043 118.700 -0.064 0.000 2.509 442 N HA 0.511 5.251 4.740 0.000 0.000 0.287 442 N C -0.460 175.007 175.510 -0.073 0.000 1.121 442 N CA -0.169 52.877 53.050 -0.006 0.000 0.977 442 N CB 2.056 40.653 38.487 0.182 0.000 1.167 442 N HN 0.041 nan 8.380 nan 0.000 0.476 443 V N 3.335 123.243 119.914 -0.010 0.000 2.525 443 V HA 0.403 4.523 4.120 0.000 0.000 0.299 443 V C -0.482 175.621 176.094 0.014 0.000 1.034 443 V CA -0.698 61.600 62.300 -0.003 0.000 0.863 443 V CB 1.688 33.502 31.823 -0.015 0.000 0.999 443 V HN 0.513 nan 8.190 nan 0.000 0.423 444 I N 4.623 125.238 120.570 0.077 0.000 2.406 444 I HA 0.533 4.703 4.170 0.000 0.000 0.290 444 I C 0.284 176.441 176.117 0.068 0.000 0.999 444 I CA -0.779 60.546 61.300 0.041 0.000 1.124 444 I CB 2.086 40.159 38.000 0.121 0.000 1.289 444 I HN 0.578 nan 8.210 nan 0.000 0.441 445 R N 4.237 124.760 120.500 0.038 0.000 2.357 445 R HA 0.539 4.879 4.340 0.000 0.000 0.296 445 R C -0.694 175.659 176.300 0.088 0.000 1.052 445 R CA -0.499 55.634 56.100 0.056 0.000 0.988 445 R CB 1.355 31.680 30.300 0.041 0.000 1.025 445 R HN 0.303 nan 8.270 nan 0.000 0.469 446 V N 3.781 123.750 119.914 0.092 0.000 2.294 446 V HA 0.337 4.457 4.120 0.000 0.000 0.272 446 V C -0.184 175.976 176.094 0.109 0.000 1.027 446 V CA -0.235 62.136 62.300 0.119 0.000 0.823 446 V CB 0.462 32.354 31.823 0.115 0.000 1.030 446 V HN 0.868 nan 8.190 nan 0.000 0.457 447 C N 0.000 119.399 119.300 0.166 0.000 2.653 447 C HA 0.000 4.460 4.460 0.000 0.000 0.325 447 C CA 0.000 59.152 59.018 0.224 0.000 1.963 447 C CB 0.000 27.826 27.740 0.143 0.000 2.134 447 C HN 0.000 nan 8.230 nan 0.000 0.568