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 1hr6_1_B DATA FIRST_RESID 24 DATA SEQUENCE PGTRTSKLPN GLTIATEYIP NTSSATVGIF VDAGSRAENV KNNGTAHFLE DATA SEQUENCE HLAFKGTQNR PQQGIELEIE NIGSHLNAYT SRENTVYYAK SLQEDIPKAV DATA SEQUENCE DILSDILTKS VLDNSAIERE RDVIIRESEE VDKMYDEVVF DHLHEITYKD DATA SEQUENCE QPLGRTILGP IKNIKSITRT DLKDYITKNY KGDRMVLAGA GAVDHEKLVQ DATA SEQUENCE YAQKYFGHVP KSESPVPLGS PRGPLPVFCR GERFIKENTL PTTHIAIALE DATA SEQUENCE GVSWSAPDYF VALATQAIVG NWDRAIGTGT NSPSPLAVAA SQNGSLANSY DATA SEQUENCE MSFSTSYADS GLWGMYIVTD SNEHNVRLIV NEILKEWKRI KSGKISDAEV DATA SEQUENCE NRAKAQLKAA LLLSLDGSTA IVEDIGRQVV TTGKRLSPEE VFEQVDKITK DATA SEQUENCE DDIIMWANYR LQNKPVSMVA LGNTSTVPNV SYIEEKLNQ 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 24 P HA 0.000 nan 4.420 nan 0.000 0.216 24 P C 0.000 177.301 177.300 0.002 0.000 1.155 24 P CA 0.000 63.113 63.100 0.022 0.000 0.800 24 P CB 0.000 31.706 31.700 0.010 0.000 0.726 25 G N 0.536 109.340 108.800 0.005 0.000 2.352 25 G HA2 0.220 4.179 3.960 -0.002 0.000 0.324 25 G HA3 0.220 4.179 3.960 -0.002 0.000 0.324 25 G C -1.134 173.752 174.900 -0.023 0.000 1.249 25 G CA -0.509 44.583 45.100 -0.012 0.000 1.053 25 G HN 0.530 nan 8.290 nan 0.000 0.492 26 T N 2.453 116.981 114.554 -0.043 0.000 2.756 26 T HA 0.582 4.931 4.350 -0.002 0.000 0.290 26 T C 0.414 175.042 174.700 -0.120 0.000 0.985 26 T CA -0.593 61.468 62.100 -0.065 0.000 0.955 26 T CB 0.799 69.633 68.868 -0.056 0.000 0.930 26 T HN 0.602 nan 8.240 nan 0.000 0.451 27 R N 2.624 122.994 120.500 -0.216 0.000 2.390 27 R HA 0.512 4.851 4.340 -0.002 0.000 0.291 27 R C -0.242 175.811 176.300 -0.412 0.000 1.070 27 R CA -0.404 55.439 56.100 -0.429 0.000 1.014 27 R CB 0.548 30.349 30.300 -0.832 0.000 1.007 27 R HN 0.469 nan 8.270 nan 0.000 0.466 28 T N 0.818 115.234 114.554 -0.229 0.000 2.876 28 T HA 0.445 4.794 4.350 -0.002 0.000 0.289 28 T C -0.591 174.176 174.700 0.111 0.000 1.014 28 T CA -0.527 61.565 62.100 -0.014 0.000 0.986 28 T CB 1.921 70.777 68.868 -0.020 0.000 1.021 28 T HN 0.449 nan 8.240 nan 0.000 0.458 29 S N 1.692 117.504 115.700 0.186 0.000 2.541 29 S HA 0.579 5.048 4.470 -0.002 0.000 0.271 29 S C -1.042 173.593 174.600 0.058 0.000 1.133 29 S CA -0.930 57.352 58.200 0.137 0.000 0.876 29 S CB 2.167 65.465 63.200 0.163 0.000 1.105 29 S HN 0.546 nan 8.310 nan 0.000 0.470 30 K N 1.268 121.687 120.400 0.031 0.000 2.259 30 K HA 0.615 4.934 4.320 -0.002 0.000 0.252 30 K C -1.330 175.274 176.600 0.005 0.000 0.936 30 K CA -0.727 55.566 56.287 0.011 0.000 0.810 30 K CB 1.249 33.754 32.500 0.008 0.000 1.143 30 K HN 0.331 nan 8.250 nan 0.000 0.427 31 L N 4.535 125.758 121.223 -0.000 0.000 2.399 31 L HA 0.348 4.687 4.340 -0.002 0.000 0.265 31 L C -1.420 175.453 176.870 0.005 0.000 1.089 31 L CA -1.805 53.037 54.840 0.003 0.000 0.802 31 L CB 0.892 42.956 42.059 0.008 0.000 1.180 31 L HN 0.583 nan 8.230 nan 0.000 0.454 32 P HA -0.191 nan 4.420 nan 0.000 0.216 32 P C 0.505 177.809 177.300 0.007 0.000 1.153 32 P CA 1.553 64.657 63.100 0.006 0.000 0.858 32 P CB -0.162 31.542 31.700 0.006 0.000 0.789 33 N N -0.852 117.854 118.700 0.010 0.000 2.571 33 N HA 0.023 4.762 4.740 -0.002 0.000 0.189 33 N C 1.410 176.924 175.510 0.006 0.000 1.154 33 N CA 1.261 54.317 53.050 0.009 0.000 0.907 33 N CB -1.020 37.474 38.487 0.011 0.000 0.977 33 N HN 0.336 nan 8.380 nan 0.000 0.449 34 G N -0.891 107.911 108.800 0.003 0.000 2.259 34 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.217 34 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.217 34 G C -0.213 174.682 174.900 -0.009 0.000 1.001 34 G CA 0.004 45.104 45.100 -0.001 0.000 0.627 34 G HN 0.466 nan 8.290 nan 0.000 0.501 35 L N 3.314 124.528 121.223 -0.014 0.000 2.559 35 L HA 0.532 4.872 4.340 -0.002 0.000 0.274 35 L C 0.567 177.415 176.870 -0.037 0.000 1.205 35 L CA 0.864 55.681 54.840 -0.039 0.000 0.907 35 L CB 0.455 42.481 42.059 -0.055 0.000 1.153 35 L HN 0.200 nan 8.230 nan 0.000 0.490 36 T N 6.513 121.039 114.554 -0.045 0.000 2.845 36 T HA 0.516 4.865 4.350 -0.002 0.000 0.288 36 T C -0.135 174.543 174.700 -0.035 0.000 0.980 36 T CA -0.337 61.745 62.100 -0.031 0.000 1.071 36 T CB 0.887 69.735 68.868 -0.034 0.000 0.941 36 T HN 0.314 nan 8.240 nan 0.000 0.487 37 I N 2.825 123.398 120.570 0.005 0.000 2.354 37 I HA 0.565 4.734 4.170 -0.002 0.000 0.286 37 I C 0.168 176.364 176.117 0.131 0.000 1.007 37 I CA -1.163 60.157 61.300 0.032 0.000 1.167 37 I CB 0.462 38.459 38.000 -0.005 0.000 1.320 37 I HN 0.678 nan 8.210 nan 0.000 0.458 38 A N 4.557 127.422 122.820 0.075 0.000 2.342 38 A HA 0.876 5.195 4.320 -0.002 0.000 0.323 38 A C -0.202 177.433 177.584 0.084 0.000 1.125 38 A CA -0.458 51.611 52.037 0.054 0.000 0.785 38 A CB 1.551 20.522 19.000 -0.048 0.000 1.221 38 A HN 0.624 nan 8.150 nan 0.000 0.463 39 T N 0.859 115.460 114.554 0.078 0.000 2.923 39 T HA 0.540 4.889 4.350 -0.002 0.000 0.311 39 T C -1.533 173.193 174.700 0.044 0.000 1.183 39 T CA -0.380 61.786 62.100 0.111 0.000 1.020 39 T CB 1.527 70.588 68.868 0.321 0.000 1.165 39 T HN 0.718 nan 8.240 nan 0.000 0.482 40 E N 2.290 122.531 120.200 0.068 0.000 2.283 40 E HA 0.289 4.638 4.350 -0.002 0.000 0.258 40 E C -1.671 174.990 176.600 0.101 0.000 0.893 40 E CA -0.636 55.801 56.400 0.060 0.000 0.798 40 E CB 1.134 30.845 29.700 0.018 0.000 1.242 40 E HN 0.634 nan 8.360 nan 0.000 0.414 41 Y N 5.567 125.878 120.300 0.017 0.000 2.359 41 Y HA 0.261 4.810 4.550 -0.001 0.000 0.330 41 Y C -0.703 175.208 175.900 0.018 0.000 1.143 41 Y CA -0.218 57.898 58.100 0.027 0.000 1.318 41 Y CB 0.532 39.008 38.460 0.028 0.000 1.234 41 Y HN 0.372 nan 8.280 nan 0.000 0.522 42 I N 8.834 128.963 120.570 -0.735 0.000 2.382 42 I HA 0.304 4.473 4.170 -0.002 0.000 0.285 42 I C -2.441 173.136 176.117 -0.899 0.000 1.007 42 I CA -2.834 58.127 61.300 -0.565 0.000 1.142 42 I CB 1.073 38.904 38.000 -0.282 0.000 1.289 42 I HN 0.541 nan 8.210 nan 0.000 0.453 43 P HA 0.142 nan 4.420 nan 0.000 0.269 43 P C -0.155 177.046 177.300 -0.165 0.000 1.215 43 P CA 0.077 62.995 63.100 -0.303 0.000 0.780 43 P CB 0.263 31.966 31.700 0.004 0.000 0.898 44 N N -1.482 117.191 118.700 -0.045 0.000 2.727 44 N HA -0.122 4.617 4.740 -0.002 0.000 0.251 44 N C -0.685 174.800 175.510 -0.041 0.000 1.040 44 N CA 0.572 53.611 53.050 -0.018 0.000 0.712 44 N CB -1.319 37.159 38.487 -0.014 0.000 0.912 44 N HN 0.636 nan 8.380 nan 0.000 0.545 45 T N -4.352 110.172 114.554 -0.050 0.000 2.883 45 T HA 0.616 4.965 4.350 -0.002 0.000 0.301 45 T C 0.267 174.969 174.700 0.003 0.000 1.158 45 T CA -0.707 61.370 62.100 -0.039 0.000 1.007 45 T CB 2.224 71.042 68.868 -0.085 0.000 1.186 45 T HN -0.077 nan 8.240 nan 0.000 0.499 46 S N 0.615 116.324 115.700 0.015 0.000 2.819 46 S HA 0.438 4.907 4.470 -0.002 0.000 0.249 46 S C 0.273 174.894 174.600 0.036 0.000 1.030 46 S CA -0.372 57.848 58.200 0.033 0.000 1.052 46 S CB 0.024 63.243 63.200 0.031 0.000 1.017 46 S HN 1.064 nan 8.310 nan 0.000 0.576 47 S N 0.675 116.394 115.700 0.030 0.000 2.697 47 S HA 1.000 5.469 4.470 -0.002 0.000 0.289 47 S C -0.625 174.000 174.600 0.042 0.000 1.149 47 S CA -0.630 57.594 58.200 0.040 0.000 0.850 47 S CB 1.929 65.156 63.200 0.044 0.000 1.151 47 S HN 0.497 nan 8.310 nan 0.000 0.491 48 A N 0.015 122.871 122.820 0.059 0.000 2.511 48 A HA 0.849 5.168 4.320 -0.002 0.000 0.293 48 A C -1.114 176.527 177.584 0.094 0.000 1.098 48 A CA -0.783 51.294 52.037 0.067 0.000 0.643 48 A CB 1.007 20.051 19.000 0.073 0.000 1.302 48 A HN 0.905 nan 8.150 nan 0.000 0.446 49 T N 0.385 115.003 114.554 0.106 0.000 2.886 49 T HA 0.626 4.975 4.350 -0.002 0.000 0.292 49 T C -1.263 173.530 174.700 0.155 0.000 1.012 49 T CA -0.325 61.865 62.100 0.150 0.000 0.982 49 T CB 1.447 70.407 68.868 0.153 0.000 1.018 49 T HN 0.938 nan 8.240 nan 0.000 0.451 50 V N 1.926 121.949 119.914 0.181 0.000 2.638 50 V HA 0.913 5.032 4.120 -0.002 0.000 0.306 50 V C 0.275 176.507 176.094 0.230 0.000 1.052 50 V CA -0.654 61.751 62.300 0.176 0.000 0.885 50 V CB 2.017 33.918 31.823 0.130 0.000 0.999 50 V HN 1.071 nan 8.190 nan 0.000 0.424 51 G N 2.930 111.889 108.800 0.265 0.000 2.620 51 G HA2 0.690 4.649 3.960 -0.002 0.000 0.301 51 G HA3 0.690 4.649 3.960 -0.002 0.000 0.301 51 G C -1.914 173.126 174.900 0.233 0.000 1.347 51 G CA -0.657 44.595 45.100 0.252 0.000 0.971 51 G HN 0.564 nan 8.290 nan 0.000 0.488 52 I N 1.040 121.641 120.570 0.053 0.000 2.330 52 I HA 0.703 4.872 4.170 -0.002 0.000 0.289 52 I C -1.524 174.557 176.117 -0.061 0.000 1.001 52 I CA -1.838 59.471 61.300 0.016 0.000 1.193 52 I CB 0.487 38.460 38.000 -0.045 0.000 1.345 52 I HN 0.209 nan 8.210 nan 0.000 0.461 53 F N 6.557 126.460 119.950 -0.079 0.000 2.458 53 F HA 0.637 5.163 4.527 -0.002 0.000 0.336 53 F C -0.157 175.601 175.800 -0.069 0.000 1.114 53 F CA -0.822 57.140 58.000 -0.064 0.000 0.987 53 F CB 1.726 40.688 39.000 -0.063 0.000 1.130 53 F HN 0.059 nan 8.300 nan 0.000 0.458 54 V N 2.041 122.009 119.914 0.089 0.000 2.540 54 V HA 0.238 4.358 4.120 -0.002 0.000 0.302 54 V C -0.619 175.538 176.094 0.104 0.000 1.035 54 V CA -1.009 61.322 62.300 0.051 0.000 0.873 54 V CB 1.882 33.677 31.823 -0.047 0.000 0.992 54 V HN 0.625 nan 8.190 nan 0.000 0.428 55 D N 3.639 124.096 120.400 0.094 0.000 2.348 55 D HA 0.548 5.187 4.640 -0.002 0.000 0.259 55 D C 0.291 176.665 176.300 0.122 0.000 1.296 55 D CA 1.042 55.105 54.000 0.105 0.000 0.931 55 D CB 1.141 41.987 40.800 0.075 0.000 1.067 55 D HN 0.734 nan 8.370 nan 0.000 0.503 56 A N 3.022 125.940 122.820 0.164 0.000 1.630 56 A HA 0.615 4.934 4.320 -0.002 0.000 0.137 56 A C 1.208 178.948 177.584 0.261 0.000 1.545 56 A CA 0.570 52.737 52.037 0.217 0.000 2.738 56 A CB -0.635 18.572 19.000 0.344 0.000 2.874 56 A HN 1.141 nan 8.150 nan 0.000 1.311 57 G N -0.079 108.906 108.800 0.308 0.000 2.625 57 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.311 57 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.311 57 G C 1.176 176.230 174.900 0.257 0.000 1.324 57 G CA 1.664 46.918 45.100 0.257 0.000 0.918 57 G HN 2.118 nan 8.290 nan 0.000 0.556 58 S N -0.240 115.553 115.700 0.155 0.000 2.442 58 S HA -0.167 4.302 4.470 -0.002 0.000 0.236 58 S C 2.122 176.782 174.600 0.099 0.000 1.007 58 S CA 1.687 59.957 58.200 0.116 0.000 0.965 58 S CB -0.250 62.982 63.200 0.052 0.000 0.773 58 S HN 1.215 nan 8.310 nan 0.000 0.504 59 R N 1.173 121.715 120.500 0.070 0.000 2.316 59 R HA 0.280 4.619 4.340 -0.002 0.000 0.202 59 R C 1.795 178.129 176.300 0.056 0.000 1.029 59 R CA 0.910 57.021 56.100 0.018 0.000 1.018 59 R CB -0.498 29.777 30.300 -0.041 0.000 0.888 59 R HN 0.429 nan 8.270 nan 0.000 0.471 60 A N 0.750 123.646 122.820 0.127 0.000 2.275 60 A HA 0.108 4.427 4.320 -0.002 0.000 0.212 60 A C 0.015 177.681 177.584 0.136 0.000 1.201 60 A CA -0.176 51.920 52.037 0.097 0.000 0.843 60 A CB 0.017 19.046 19.000 0.048 0.000 0.873 60 A HN 0.478 nan 8.150 nan 0.000 0.492 61 E N 0.330 120.643 120.200 0.189 0.000 2.292 61 E HA 0.403 4.752 4.350 -0.002 0.000 0.258 61 E C -0.562 176.090 176.600 0.088 0.000 1.115 61 E CA -0.635 55.869 56.400 0.173 0.000 0.929 61 E CB 0.496 30.294 29.700 0.163 0.000 1.161 61 E HN 0.621 nan 8.360 nan 0.000 0.453 62 N N -2.114 116.630 118.700 0.072 0.000 2.701 62 N HA 0.171 4.910 4.740 -0.002 0.000 0.290 62 N C 0.378 175.911 175.510 0.038 0.000 1.338 62 N CA -0.752 52.325 53.050 0.044 0.000 0.799 62 N CB 0.402 38.910 38.487 0.035 0.000 1.491 62 N HN 0.160 nan 8.380 nan 0.000 0.540 63 V N -0.346 119.584 119.914 0.028 0.000 2.324 63 V HA -0.230 3.889 4.120 -0.002 0.000 0.250 63 V C 1.834 177.942 176.094 0.024 0.000 1.060 63 V CA 1.697 64.011 62.300 0.023 0.000 1.042 63 V CB -0.712 31.122 31.823 0.018 0.000 0.650 63 V HN 0.634 nan 8.190 nan 0.000 0.450 64 K N -0.306 120.108 120.400 0.024 0.000 2.262 64 K HA 0.035 4.354 4.320 -0.002 0.000 0.200 64 K C 1.934 178.549 176.600 0.025 0.000 1.049 64 K CA 0.597 56.897 56.287 0.021 0.000 0.979 64 K CB -0.498 32.011 32.500 0.015 0.000 0.773 64 K HN 0.386 nan 8.250 nan 0.000 0.474 65 N N 1.818 120.540 118.700 0.037 0.000 2.216 65 N HA -0.112 4.627 4.740 -0.002 0.000 0.183 65 N C 0.207 175.750 175.510 0.054 0.000 1.017 65 N CA 0.243 53.325 53.050 0.053 0.000 0.861 65 N CB -0.336 38.203 38.487 0.086 0.000 0.986 65 N HN 0.229 nan 8.380 nan 0.000 0.428 66 N N -0.263 118.468 118.700 0.052 0.000 2.047 66 N HA -0.116 4.623 4.740 -0.002 0.000 0.292 66 N C 0.544 176.086 175.510 0.053 0.000 1.356 66 N CA 0.863 53.942 53.050 0.049 0.000 0.836 66 N CB -0.126 38.382 38.487 0.035 0.000 1.113 66 N HN 0.498 nan 8.380 nan 0.000 0.495 67 G N 1.902 110.737 108.800 0.058 0.000 2.211 67 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.201 67 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.201 67 G C 0.922 175.893 174.900 0.117 0.000 0.997 67 G CA 0.291 45.447 45.100 0.093 0.000 0.652 67 G HN 0.581 nan 8.290 nan 0.000 0.500 68 T N 1.280 115.847 114.554 0.020 0.000 2.708 68 T HA 0.151 4.500 4.350 -0.002 0.000 0.266 68 T C 2.787 177.363 174.700 -0.207 0.000 1.037 68 T CA 2.476 64.529 62.100 -0.079 0.000 1.146 68 T CB -0.451 68.320 68.868 -0.161 0.000 0.865 68 T HN 1.154 nan 8.240 nan 0.000 0.435 69 A N 1.284 123.864 122.820 -0.399 0.000 1.917 69 A HA -0.240 4.079 4.320 -0.002 0.000 0.219 69 A C 2.137 179.717 177.584 -0.007 0.000 1.182 69 A CA 2.029 53.829 52.037 -0.395 0.000 0.633 69 A CB -1.042 17.834 19.000 -0.207 0.000 0.819 69 A HN 0.743 nan 8.150 nan 0.000 0.448 70 H N -2.500 116.559 119.070 -0.018 0.000 2.357 70 H HA -0.137 4.418 4.556 -0.001 0.000 0.301 70 H C 1.962 177.325 175.328 0.059 0.000 1.082 70 H CA 1.689 57.758 56.048 0.034 0.000 1.342 70 H CB -0.210 29.542 29.762 -0.017 0.000 1.389 70 H HN 0.436 nan 8.280 nan 0.000 0.511 71 F N 1.395 121.229 119.950 -0.194 0.000 2.126 71 F HA -0.209 4.317 4.527 -0.002 0.000 0.299 71 F C 2.605 178.348 175.800 -0.095 0.000 1.096 71 F CA 1.129 58.990 58.000 -0.232 0.000 1.255 71 F CB -0.611 38.304 39.000 -0.141 0.000 0.997 71 F HN 0.103 nan 8.300 nan 0.000 0.479 72 L N -0.299 121.046 121.223 0.202 0.000 2.042 72 L HA -0.258 4.081 4.340 -0.002 0.000 0.210 72 L C 2.531 179.561 176.870 0.266 0.000 1.076 72 L CA 1.821 56.778 54.840 0.195 0.000 0.749 72 L CB -0.730 41.416 42.059 0.145 0.000 0.893 72 L HN 0.206 nan 8.230 nan 0.000 0.432 73 E N -0.378 119.961 120.200 0.232 0.000 2.049 73 E HA -0.286 4.063 4.350 -0.002 0.000 0.198 73 E C 2.093 178.877 176.600 0.307 0.000 1.007 73 E CA 1.662 58.203 56.400 0.235 0.000 0.809 73 E CB -0.108 29.676 29.700 0.140 0.000 0.749 73 E HN 0.609 nan 8.360 nan 0.000 0.450 74 H N -0.674 118.406 119.070 0.018 0.000 2.353 74 H HA -0.121 4.434 4.556 -0.002 0.000 0.300 74 H C 2.061 177.495 175.328 0.178 0.000 1.090 74 H CA 0.964 57.032 56.048 0.035 0.000 1.327 74 H CB 0.218 29.858 29.762 -0.204 0.000 1.383 74 H HN 0.195 nan 8.280 nan 0.000 0.508 75 L N 0.576 121.977 121.223 0.297 0.000 2.376 75 L HA -0.002 4.337 4.340 -0.002 0.000 0.219 75 L C 2.623 179.596 176.870 0.172 0.000 1.133 75 L CA 0.847 55.824 54.840 0.228 0.000 0.816 75 L CB -1.232 40.950 42.059 0.205 0.000 0.933 75 L HN 0.187 nan 8.230 nan 0.000 0.449 76 A N -1.360 121.569 122.820 0.181 0.000 2.125 76 A HA -0.149 4.170 4.320 -0.002 0.000 0.219 76 A C 1.750 179.198 177.584 -0.227 0.000 1.156 76 A CA 1.239 53.260 52.037 -0.027 0.000 0.671 76 A CB -0.688 18.342 19.000 0.049 0.000 0.794 76 A HN 0.364 nan 8.150 nan 0.000 0.459 77 F N -1.008 118.982 119.950 0.066 0.000 2.695 77 F HA 0.209 4.735 4.527 -0.001 0.000 0.303 77 F C 1.654 177.461 175.800 0.012 0.000 1.091 77 F CA 0.160 58.174 58.000 0.023 0.000 1.300 77 F CB 0.565 39.563 39.000 -0.004 0.000 1.071 77 F HN -0.049 nan 8.300 nan 0.000 0.578 78 K N 0.494 120.988 120.400 0.157 0.000 2.400 78 K HA 0.392 4.711 4.320 -0.002 0.000 0.194 78 K C 0.823 177.456 176.600 0.055 0.000 1.033 78 K CA 0.626 56.976 56.287 0.105 0.000 1.021 78 K CB 0.057 32.621 32.500 0.107 0.000 0.808 78 K HN 0.257 nan 8.250 nan 0.000 0.505 79 G N 0.818 109.634 108.800 0.027 0.000 2.306 79 G HA2 0.048 4.008 3.960 -0.002 0.000 0.340 79 G HA3 0.048 4.008 3.960 -0.002 0.000 0.340 79 G C -0.647 174.241 174.900 -0.019 0.000 1.630 79 G CA -0.455 44.646 45.100 0.002 0.000 0.937 79 G HN 0.056 nan 8.290 nan 0.000 0.693 80 T N -1.622 112.911 114.554 -0.034 0.000 2.883 80 T HA 0.596 4.945 4.350 -0.002 0.000 0.284 80 T C 1.032 175.709 174.700 -0.038 0.000 1.041 80 T CA -0.319 61.753 62.100 -0.046 0.000 1.007 80 T CB 1.870 70.694 68.868 -0.072 0.000 1.220 80 T HN 0.549 nan 8.240 nan 0.000 0.552 81 Q N 0.192 119.967 119.800 -0.042 0.000 2.541 81 Q HA 0.081 4.420 4.340 -0.002 0.000 0.215 81 Q C 0.997 176.973 176.000 -0.040 0.000 0.977 81 Q CA 0.639 56.420 55.803 -0.037 0.000 0.934 81 Q CB -0.118 28.596 28.738 -0.040 0.000 0.988 81 Q HN 0.502 nan 8.270 nan 0.000 0.521 82 N N -0.051 118.621 118.700 -0.046 0.000 2.360 82 N HA 0.127 4.866 4.740 -0.002 0.000 0.211 82 N C -0.265 175.221 175.510 -0.040 0.000 1.147 82 N CA 0.243 53.267 53.050 -0.044 0.000 0.866 82 N CB 1.010 39.465 38.487 -0.054 0.000 1.206 82 N HN 0.045 nan 8.380 nan 0.000 0.478 83 R N 1.305 121.779 120.500 -0.042 0.000 2.538 83 R HA 0.400 4.739 4.340 -0.002 0.000 0.292 83 R C -2.657 173.628 176.300 -0.025 0.000 1.008 83 R CA -1.382 54.697 56.100 -0.036 0.000 0.896 83 R CB 2.797 33.069 30.300 -0.047 0.000 1.187 83 R HN -0.007 nan 8.270 nan 0.000 0.440 84 P HA -0.020 nan 4.420 nan 0.000 0.275 84 P C -0.071 177.231 177.300 0.003 0.000 1.266 84 P CA -0.277 62.820 63.100 -0.005 0.000 0.793 84 P CB 0.978 32.676 31.700 -0.003 0.000 1.074 85 Q N 0.065 119.875 119.800 0.016 0.000 1.985 85 Q HA -0.255 4.084 4.340 -0.002 0.000 0.207 85 Q C 2.112 178.128 176.000 0.026 0.000 0.996 85 Q CA 1.791 57.614 55.803 0.033 0.000 0.851 85 Q CB -0.404 28.359 28.738 0.042 0.000 0.921 85 Q HN 0.417 nan 8.270 nan 0.000 0.418 86 Q N -0.695 119.114 119.800 0.016 0.000 2.364 86 Q HA -0.123 4.216 4.340 -0.002 0.000 0.209 86 Q C 1.642 177.643 176.000 0.002 0.000 0.977 86 Q CA 1.220 57.028 55.803 0.009 0.000 0.885 86 Q CB -0.102 28.638 28.738 0.004 0.000 0.941 86 Q HN 0.564 nan 8.270 nan 0.000 0.464 87 G N 0.455 109.254 108.800 -0.002 0.000 2.408 87 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.215 87 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.215 87 G C 1.419 176.311 174.900 -0.015 0.000 1.156 87 G CA 0.215 45.309 45.100 -0.011 0.000 0.793 87 G HN 0.305 nan 8.290 nan 0.000 0.535 88 I N 0.613 121.178 120.570 -0.008 0.000 2.163 88 I HA -0.101 4.068 4.170 -0.002 0.000 0.240 88 I C 2.717 178.837 176.117 0.005 0.000 1.081 88 I CA 1.109 62.404 61.300 -0.008 0.000 1.353 88 I CB -0.326 37.678 38.000 0.007 0.000 1.054 88 I HN 0.215 nan 8.210 nan 0.000 0.407 89 E N 0.957 121.170 120.200 0.021 0.000 2.021 89 E HA -0.263 4.086 4.350 -0.002 0.000 0.200 89 E C 2.271 178.864 176.600 -0.011 0.000 1.015 89 E CA 1.299 57.707 56.400 0.013 0.000 0.824 89 E CB -0.337 29.371 29.700 0.013 0.000 0.762 89 E HN 0.337 nan 8.360 nan 0.000 0.454 90 L N 1.414 122.629 121.223 -0.013 0.000 2.127 90 L HA -0.221 4.118 4.340 -0.002 0.000 0.211 90 L C 2.206 179.059 176.870 -0.028 0.000 1.089 90 L CA 1.803 56.631 54.840 -0.020 0.000 0.757 90 L CB -0.495 41.555 42.059 -0.016 0.000 0.899 90 L HN 0.244 nan 8.230 nan 0.000 0.434 91 E N -0.468 119.714 120.200 -0.029 0.000 2.072 91 E HA -0.207 4.142 4.350 -0.002 0.000 0.191 91 E C 2.247 178.818 176.600 -0.049 0.000 0.985 91 E CA 0.852 57.229 56.400 -0.038 0.000 0.801 91 E CB 0.178 29.853 29.700 -0.041 0.000 0.750 91 E HN 0.399 nan 8.360 nan 0.000 0.452 92 I N 1.447 121.987 120.570 -0.050 0.000 2.252 92 I HA -0.205 3.964 4.170 -0.002 0.000 0.245 92 I C 2.114 178.171 176.117 -0.099 0.000 1.102 92 I CA 1.365 62.622 61.300 -0.071 0.000 1.385 92 I CB -0.990 36.976 38.000 -0.056 0.000 1.064 92 I HN 0.202 nan 8.210 nan 0.000 0.414 93 E N 0.675 120.825 120.200 -0.084 0.000 2.204 93 E HA -0.179 4.171 4.350 -0.002 0.000 0.194 93 E C 1.717 178.274 176.600 -0.072 0.000 0.989 93 E CA 0.668 57.014 56.400 -0.091 0.000 0.824 93 E CB -0.083 29.580 29.700 -0.062 0.000 0.756 93 E HN 0.500 nan 8.360 nan 0.000 0.477 94 N N 1.092 119.759 118.700 -0.055 0.000 2.270 94 N HA -0.092 4.647 4.740 -0.002 0.000 0.181 94 N C 1.936 177.419 175.510 -0.044 0.000 1.016 94 N CA 0.837 53.862 53.050 -0.042 0.000 0.870 94 N CB 0.008 38.476 38.487 -0.032 0.000 0.979 94 N HN 0.380 nan 8.380 nan 0.000 0.431 95 I N -3.980 116.557 120.570 -0.055 0.000 3.875 95 I HA 0.388 4.557 4.170 -0.002 0.000 0.329 95 I C 0.796 176.875 176.117 -0.063 0.000 1.295 95 I CA 0.000 61.270 61.300 -0.050 0.000 1.129 95 I CB -0.108 37.864 38.000 -0.047 0.000 1.008 95 I HN -0.065 nan 8.210 nan 0.000 0.413 96 G N 1.689 110.432 108.800 -0.095 0.000 2.198 96 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.257 96 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.257 96 G C 0.090 174.863 174.900 -0.212 0.000 1.042 96 G CA 0.444 45.463 45.100 -0.135 0.000 0.791 96 G HN 0.504 nan 8.290 nan 0.000 0.502 97 S N -0.472 115.087 115.700 -0.234 0.000 2.719 97 S HA 0.838 5.307 4.470 -0.002 0.000 0.285 97 S C -0.069 174.251 174.600 -0.468 0.000 1.137 97 S CA -0.674 57.399 58.200 -0.212 0.000 1.012 97 S CB 1.013 64.161 63.200 -0.087 0.000 1.134 97 S HN 0.439 nan 8.310 nan 0.000 0.544 98 H N -0.112 118.956 119.070 -0.003 0.000 2.894 98 H HA 0.504 5.059 4.556 -0.001 0.000 0.367 98 H C -1.540 173.759 175.328 -0.049 0.000 1.144 98 H CA -0.591 55.446 56.048 -0.019 0.000 1.180 98 H CB 1.641 31.397 29.762 -0.010 0.000 1.758 98 H HN 0.205 nan 8.280 nan 0.000 0.541 99 L N 3.196 124.456 121.223 0.061 0.000 2.356 99 L HA 0.397 4.736 4.340 -0.002 0.000 0.277 99 L C -0.608 176.261 176.870 -0.001 0.000 0.996 99 L CA -0.316 54.550 54.840 0.044 0.000 0.822 99 L CB 1.085 43.260 42.059 0.192 0.000 1.256 99 L HN 0.596 nan 8.230 nan 0.000 0.413 100 N N 2.685 121.232 118.700 -0.256 0.000 2.610 100 N HA 0.908 5.647 4.740 -0.002 0.000 0.264 100 N C -1.602 173.801 175.510 -0.178 0.000 1.348 100 N CA -0.569 52.308 53.050 -0.290 0.000 0.819 100 N CB 2.432 40.589 38.487 -0.549 0.000 1.521 100 N HN 0.621 nan 8.380 nan 0.000 0.497 101 A N 0.337 123.167 122.820 0.016 0.000 2.612 101 A HA 0.752 5.071 4.320 -0.002 0.000 0.293 101 A C -2.128 175.473 177.584 0.030 0.000 1.075 101 A CA -0.596 51.362 52.037 -0.130 0.000 0.680 101 A CB 1.335 20.093 19.000 -0.403 0.000 1.279 101 A HN 0.702 nan 8.150 nan 0.000 0.411 102 Y N -2.198 118.023 120.300 -0.131 0.000 2.624 102 Y HA 0.815 5.365 4.550 -0.001 0.000 0.334 102 Y C -0.714 175.161 175.900 -0.040 0.000 1.155 102 Y CA -0.908 57.169 58.100 -0.037 0.000 1.046 102 Y CB 1.002 39.472 38.460 0.016 0.000 1.316 102 Y HN 0.534 nan 8.280 nan 0.000 0.457 103 T N 2.452 117.156 114.554 0.250 0.000 2.841 103 T HA 0.631 4.980 4.350 -0.002 0.000 0.285 103 T C -0.560 174.284 174.700 0.241 0.000 0.991 103 T CA -0.660 61.553 62.100 0.188 0.000 0.966 103 T CB 1.187 70.163 68.868 0.181 0.000 0.962 103 T HN 0.904 nan 8.240 nan 0.000 0.438 104 S N 2.688 118.535 115.700 0.245 0.000 2.766 104 S HA 0.525 4.994 4.470 -0.002 0.000 0.307 104 S C 1.117 175.817 174.600 0.167 0.000 1.121 104 S CA -1.141 57.191 58.200 0.219 0.000 0.980 104 S CB 1.592 64.967 63.200 0.292 0.000 1.159 104 S HN 0.612 nan 8.310 nan 0.000 0.546 105 R N 0.416 121.003 120.500 0.145 0.000 2.120 105 R HA -0.029 4.310 4.340 -0.002 0.000 0.234 105 R C 1.776 178.135 176.300 0.100 0.000 1.123 105 R CA 1.649 57.790 56.100 0.069 0.000 0.975 105 R CB -0.211 30.070 30.300 -0.031 0.000 0.866 105 R HN 0.738 nan 8.270 nan 0.000 0.446 106 E N -0.438 119.881 120.200 0.199 0.000 2.216 106 E HA 0.028 4.378 4.350 -0.002 0.000 0.192 106 E C -0.134 176.588 176.600 0.203 0.000 0.973 106 E CA 0.405 56.932 56.400 0.212 0.000 0.851 106 E CB 0.353 30.253 29.700 0.332 0.000 0.804 106 E HN 0.341 nan 8.360 nan 0.000 0.477 107 N N -0.801 118.028 118.700 0.214 0.000 2.571 107 N HA 0.316 5.055 4.740 -0.002 0.000 0.273 107 N C -1.367 174.222 175.510 0.131 0.000 1.340 107 N CA -0.579 52.578 53.050 0.179 0.000 0.789 107 N CB 2.138 40.737 38.487 0.187 0.000 1.514 107 N HN -0.257 nan 8.380 nan 0.000 0.499 108 T N 0.513 115.116 114.554 0.082 0.000 2.824 108 T HA 0.628 4.977 4.350 -0.002 0.000 0.282 108 T C -1.172 173.431 174.700 -0.161 0.000 0.993 108 T CA -0.507 61.602 62.100 0.016 0.000 0.967 108 T CB 1.088 70.083 68.868 0.212 0.000 0.960 108 T HN 0.184 nan 8.240 nan 0.000 0.441 109 V N 3.930 123.551 119.914 -0.490 0.000 2.623 109 V HA 0.527 4.646 4.120 -0.002 0.000 0.304 109 V C -1.571 174.159 176.094 -0.607 0.000 1.054 109 V CA -0.987 60.883 62.300 -0.718 0.000 0.882 109 V CB 1.482 32.484 31.823 -1.369 0.000 1.002 109 V HN 0.825 nan 8.190 nan 0.000 0.424 110 Y N 4.755 124.863 120.300 -0.320 0.000 2.409 110 Y HA 0.811 5.360 4.550 -0.001 0.000 0.343 110 Y C -0.301 175.579 175.900 -0.034 0.000 0.973 110 Y CA -0.987 57.029 58.100 -0.142 0.000 1.064 110 Y CB 2.053 40.429 38.460 -0.139 0.000 1.207 110 Y HN 0.752 nan 8.280 nan 0.000 0.452 111 Y N -0.204 120.108 120.300 0.020 0.000 2.625 111 Y HA 0.965 5.514 4.550 -0.001 0.000 0.338 111 Y C -1.542 174.413 175.900 0.092 0.000 1.123 111 Y CA -2.036 56.084 58.100 0.032 0.000 1.046 111 Y CB 1.058 39.517 38.460 -0.002 0.000 1.299 111 Y HN 0.705 nan 8.280 nan 0.000 0.464 112 A N 2.015 124.930 122.820 0.159 0.000 2.454 112 A HA 0.841 5.160 4.320 -0.002 0.000 0.302 112 A C -1.535 176.157 177.584 0.181 0.000 1.079 112 A CA -1.250 50.839 52.037 0.086 0.000 0.731 112 A CB 1.749 20.780 19.000 0.052 0.000 1.299 112 A HN 0.704 nan 8.150 nan 0.000 0.413 113 K N 1.035 121.538 120.400 0.170 0.000 2.376 113 K HA 0.700 5.019 4.320 -0.002 0.000 0.257 113 K C -0.830 175.859 176.600 0.147 0.000 0.939 113 K CA -0.299 56.104 56.287 0.193 0.000 0.809 113 K CB 2.008 34.654 32.500 0.244 0.000 1.121 113 K HN 0.937 nan 8.250 nan 0.000 0.425 114 S N 1.474 117.235 115.700 0.103 0.000 2.615 114 S HA 0.464 4.933 4.470 -0.002 0.000 0.269 114 S C -0.982 173.647 174.600 0.048 0.000 1.161 114 S CA -1.089 57.145 58.200 0.058 0.000 0.817 114 S CB 0.488 63.698 63.200 0.017 0.000 1.131 114 S HN 0.258 nan 8.310 nan 0.000 0.467 115 L N 2.435 123.676 121.223 0.029 0.000 2.467 115 L HA 0.234 4.573 4.340 -0.002 0.000 0.270 115 L C 2.400 179.287 176.870 0.027 0.000 1.205 115 L CA 0.130 54.987 54.840 0.029 0.000 0.828 115 L CB 0.105 42.176 42.059 0.019 0.000 1.101 115 L HN 0.967 nan 8.230 nan 0.000 0.479 116 Q N 0.745 120.567 119.800 0.037 0.000 2.197 116 Q HA -0.282 4.057 4.340 -0.002 0.000 0.207 116 Q C 1.063 177.081 176.000 0.030 0.000 0.984 116 Q CA 2.140 57.970 55.803 0.044 0.000 0.869 116 Q CB -0.288 28.488 28.738 0.063 0.000 0.906 116 Q HN 0.766 nan 8.270 nan 0.000 0.426 117 E N 1.568 121.781 120.200 0.022 0.000 2.153 117 E HA -0.149 4.200 4.350 -0.002 0.000 0.194 117 E C 0.998 177.589 176.600 -0.015 0.000 0.988 117 E CA 1.436 57.842 56.400 0.011 0.000 0.811 117 E CB 0.019 29.726 29.700 0.011 0.000 0.746 117 E HN 0.506 nan 8.360 nan 0.000 0.466 118 D N 0.124 120.510 120.400 -0.022 0.000 2.325 118 D HA 0.011 4.650 4.640 -0.002 0.000 0.225 118 D C 1.327 177.582 176.300 -0.076 0.000 1.096 118 D CA 0.045 54.015 54.000 -0.050 0.000 0.844 118 D CB 0.195 40.971 40.800 -0.041 0.000 0.925 118 D HN 0.116 nan 8.370 nan 0.000 0.513 119 I N 2.252 122.780 120.570 -0.068 0.000 2.151 119 I HA -0.196 3.973 4.170 -0.002 0.000 0.243 119 I C -0.333 175.669 176.117 -0.192 0.000 1.080 119 I CA 1.395 62.647 61.300 -0.080 0.000 1.339 119 I CB -2.528 35.451 38.000 -0.036 0.000 1.039 119 I HN 0.061 nan 8.210 nan 0.000 0.409 120 P HA -0.212 nan 4.420 nan 0.000 0.215 120 P C 1.668 178.754 177.300 -0.358 0.000 1.157 120 P CA 1.721 64.466 63.100 -0.591 0.000 0.868 120 P CB -0.066 31.075 31.700 -0.932 0.000 0.788 121 K N 0.737 120.988 120.400 -0.247 0.000 2.160 121 K HA -0.130 4.189 4.320 -0.002 0.000 0.206 121 K C 2.103 178.567 176.600 -0.225 0.000 1.047 121 K CA 1.731 57.889 56.287 -0.215 0.000 0.930 121 K CB -1.229 31.193 32.500 -0.130 0.000 0.720 121 K HN 0.023 nan 8.250 nan 0.000 0.450 122 A N 0.018 122.737 122.820 -0.169 0.000 1.855 122 A HA -0.097 4.222 4.320 -0.002 0.000 0.215 122 A C 2.314 179.827 177.584 -0.117 0.000 1.191 122 A CA 1.849 53.821 52.037 -0.108 0.000 0.613 122 A CB -0.867 18.107 19.000 -0.044 0.000 0.829 122 A HN 0.114 nan 8.150 nan 0.000 0.442 123 V N 0.958 120.799 119.914 -0.122 0.000 2.332 123 V HA -0.284 3.835 4.120 -0.002 0.000 0.248 123 V C 2.415 178.357 176.094 -0.254 0.000 1.055 123 V CA 2.494 64.781 62.300 -0.022 0.000 1.038 123 V CB -0.940 30.947 31.823 0.105 0.000 0.651 123 V HN 0.717 nan 8.190 nan 0.000 0.450 124 D N 0.462 120.434 120.400 -0.714 0.000 2.103 124 D HA -0.197 4.442 4.640 -0.002 0.000 0.190 124 D C 1.987 177.997 176.300 -0.482 0.000 0.997 124 D CA 1.912 55.277 54.000 -1.060 0.000 0.833 124 D CB -0.277 39.886 40.800 -1.062 0.000 0.961 124 D HN 0.413 nan 8.370 nan 0.000 0.447 125 I N 0.017 120.393 120.570 -0.323 0.000 2.208 125 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 125 I C 2.569 178.563 176.117 -0.205 0.000 1.097 125 I CA 0.573 61.741 61.300 -0.221 0.000 1.363 125 I CB -0.230 37.674 38.000 -0.160 0.000 1.051 125 I HN 0.133 nan 8.210 nan 0.000 0.413 126 L N 0.430 121.566 121.223 -0.146 0.000 2.012 126 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 126 L C 2.890 179.663 176.870 -0.162 0.000 1.073 126 L CA 1.951 56.745 54.840 -0.077 0.000 0.748 126 L CB -0.685 41.445 42.059 0.118 0.000 0.891 126 L HN 0.385 nan 8.230 nan 0.000 0.431 127 S N -0.962 114.531 115.700 -0.345 0.000 2.356 127 S HA -0.257 4.212 4.470 -0.002 0.000 0.223 127 S C 1.725 176.101 174.600 -0.374 0.000 1.032 127 S CA 1.422 59.166 58.200 -0.760 0.000 1.005 127 S CB -0.540 61.967 63.200 -1.155 0.000 0.867 127 S HN 0.400 nan 8.310 nan 0.000 0.449 128 D N 1.642 121.870 120.400 -0.287 0.000 2.123 128 D HA -0.065 4.574 4.640 -0.002 0.000 0.196 128 D C 1.758 177.943 176.300 -0.192 0.000 0.992 128 D CA 1.480 55.359 54.000 -0.201 0.000 0.833 128 D CB -0.414 40.277 40.800 -0.181 0.000 0.954 128 D HN 0.545 nan 8.370 nan 0.000 0.455 129 I N -0.281 120.141 120.570 -0.248 0.000 2.353 129 I HA -0.178 3.991 4.170 -0.002 0.000 0.248 129 I C 2.247 178.160 176.117 -0.341 0.000 1.119 129 I CA 0.367 61.488 61.300 -0.298 0.000 1.417 129 I CB -0.102 37.658 38.000 -0.401 0.000 1.078 129 I HN 0.117 nan 8.210 nan 0.000 0.421 130 L N 0.559 121.549 121.223 -0.388 0.000 2.072 130 L HA -0.133 4.206 4.340 -0.002 0.000 0.205 130 L C 2.416 179.285 176.870 -0.001 0.000 1.079 130 L CA 2.260 56.891 54.840 -0.349 0.000 0.752 130 L CB -0.470 41.366 42.059 -0.372 0.000 0.906 130 L HN 0.358 nan 8.230 nan 0.000 0.436 131 T N -5.442 109.109 114.554 -0.006 0.000 2.971 131 T HA 0.135 4.484 4.350 -0.002 0.000 0.252 131 T C 1.135 175.873 174.700 0.063 0.000 1.022 131 T CA -0.100 62.069 62.100 0.115 0.000 0.980 131 T CB -0.030 68.957 68.868 0.199 0.000 1.044 131 T HN 0.198 nan 8.240 nan 0.000 0.501 132 K N 2.748 123.140 120.400 -0.013 0.000 2.896 132 K HA 0.296 4.615 4.320 -0.002 0.000 0.210 132 K C -0.338 176.238 176.600 -0.041 0.000 1.116 132 K CA -0.287 55.981 56.287 -0.031 0.000 1.050 132 K CB 0.914 33.373 32.500 -0.069 0.000 0.812 132 K HN 0.406 nan 8.250 nan 0.000 0.462 133 S N -0.435 115.247 115.700 -0.029 0.000 2.528 133 S HA 0.093 4.562 4.470 -0.002 0.000 0.277 133 S C 1.568 176.161 174.600 -0.013 0.000 1.297 133 S CA -0.840 57.343 58.200 -0.028 0.000 1.052 133 S CB 1.729 64.918 63.200 -0.018 0.000 0.917 133 S HN -0.050 nan 8.310 nan 0.000 0.492 134 V N 3.238 123.145 119.914 -0.012 0.000 2.287 134 V HA -0.170 3.949 4.120 -0.002 0.000 0.248 134 V C 1.365 177.459 176.094 -0.000 0.000 1.053 134 V CA 1.531 63.827 62.300 -0.006 0.000 1.027 134 V CB -1.363 30.459 31.823 -0.003 0.000 0.646 134 V HN 0.958 nan 8.190 nan 0.000 0.447 135 L N 0.472 121.701 121.223 0.011 0.000 3.597 135 L HA -0.206 4.133 4.340 -0.002 0.000 0.440 135 L C 0.179 177.051 176.870 0.005 0.000 1.277 135 L CA 0.090 54.936 54.840 0.011 0.000 0.852 135 L CB -1.759 40.296 42.059 -0.007 0.000 1.708 135 L HN 0.479 nan 8.230 nan 0.000 0.885 136 D N 0.133 120.542 120.400 0.015 0.000 2.455 136 D HA 0.026 4.665 4.640 -0.002 0.000 0.241 136 D C 1.310 177.617 176.300 0.012 0.000 1.138 136 D CA 0.512 54.519 54.000 0.011 0.000 0.877 136 D CB 0.566 41.376 40.800 0.018 0.000 1.187 136 D HN 0.283 nan 8.370 nan 0.000 0.451 137 N N 1.543 120.244 118.700 0.001 0.000 2.205 137 N HA -0.213 4.527 4.740 -0.002 0.000 0.186 137 N C 1.561 177.078 175.510 0.012 0.000 1.015 137 N CA 0.736 53.784 53.050 -0.003 0.000 0.862 137 N CB 0.042 38.524 38.487 -0.009 0.000 0.986 137 N HN 0.363 nan 8.380 nan 0.000 0.429 138 S N 0.810 116.521 115.700 0.018 0.000 2.355 138 S HA -0.077 4.392 4.470 -0.002 0.000 0.222 138 S C 2.078 176.704 174.600 0.043 0.000 1.031 138 S CA 1.128 59.344 58.200 0.026 0.000 0.993 138 S CB -0.262 62.951 63.200 0.021 0.000 0.859 138 S HN 0.365 nan 8.310 nan 0.000 0.453 139 A N 1.803 124.653 122.820 0.050 0.000 1.883 139 A HA -0.018 4.301 4.320 -0.002 0.000 0.217 139 A C 2.172 179.826 177.584 0.117 0.000 1.186 139 A CA 1.697 53.780 52.037 0.076 0.000 0.624 139 A CB -0.997 18.048 19.000 0.075 0.000 0.822 139 A HN 0.650 nan 8.150 nan 0.000 0.444 140 I N -0.316 120.316 120.570 0.102 0.000 2.423 140 I HA -0.241 3.928 4.170 -0.002 0.000 0.254 140 I C 2.269 178.484 176.117 0.163 0.000 1.151 140 I CA 1.283 62.659 61.300 0.127 0.000 1.421 140 I CB -0.316 37.667 38.000 -0.029 0.000 1.079 140 I HN 0.346 nan 8.210 nan 0.000 0.431 141 E N 0.586 120.846 120.200 0.100 0.000 2.102 141 E HA -0.056 4.293 4.350 -0.002 0.000 0.190 141 E C 2.241 178.900 176.600 0.099 0.000 0.971 141 E CA 0.655 57.111 56.400 0.093 0.000 0.821 141 E CB -0.169 29.561 29.700 0.050 0.000 0.777 141 E HN 0.458 nan 8.360 nan 0.000 0.460 142 R N 0.783 121.332 120.500 0.083 0.000 2.115 142 R HA -0.109 4.230 4.340 -0.002 0.000 0.230 142 R C 2.099 178.435 176.300 0.060 0.000 1.111 142 R CA 1.014 57.151 56.100 0.061 0.000 0.976 142 R CB -0.014 30.316 30.300 0.050 0.000 0.870 142 R HN 0.007 nan 8.270 nan 0.000 0.445 143 E N 0.809 121.064 120.200 0.092 0.000 2.152 143 E HA -0.103 4.246 4.350 -0.002 0.000 0.192 143 E C 1.676 178.227 176.600 -0.082 0.000 0.983 143 E CA 1.040 57.450 56.400 0.018 0.000 0.818 143 E CB 0.110 29.850 29.700 0.066 0.000 0.758 143 E HN 0.198 nan 8.360 nan 0.000 0.467 144 R N 0.521 121.073 120.500 0.086 0.000 2.117 144 R HA -0.175 4.164 4.340 -0.002 0.000 0.243 144 R C 1.998 178.286 176.300 -0.020 0.000 1.143 144 R CA 1.551 57.696 56.100 0.075 0.000 0.968 144 R CB -0.466 29.935 30.300 0.168 0.000 0.863 144 R HN 0.274 nan 8.270 nan 0.000 0.444 145 D N 0.560 120.957 120.400 -0.004 0.000 2.149 145 D HA -0.080 4.559 4.640 -0.002 0.000 0.201 145 D C 1.874 178.155 176.300 -0.031 0.000 0.972 145 D CA 0.820 54.815 54.000 -0.009 0.000 0.835 145 D CB 0.303 41.106 40.800 0.006 0.000 0.966 145 D HN 0.019 nan 8.370 nan 0.000 0.476 146 V N 1.723 121.609 119.914 -0.046 0.000 2.343 146 V HA -0.226 3.893 4.120 -0.002 0.000 0.247 146 V C 2.585 178.639 176.094 -0.067 0.000 1.051 146 V CA 0.910 63.190 62.300 -0.034 0.000 1.036 146 V CB -0.332 31.491 31.823 -0.000 0.000 0.654 146 V HN 0.272 nan 8.190 nan 0.000 0.451 147 I N -0.176 120.278 120.570 -0.193 0.000 2.252 147 I HA -0.173 3.996 4.170 -0.002 0.000 0.245 147 I C 2.440 178.505 176.117 -0.087 0.000 1.102 147 I CA 1.520 62.688 61.300 -0.221 0.000 1.385 147 I CB -1.076 36.673 38.000 -0.419 0.000 1.064 147 I HN 0.232 nan 8.210 nan 0.000 0.414 148 I N 0.740 121.271 120.570 -0.065 0.000 2.179 148 I HA -0.259 3.910 4.170 -0.002 0.000 0.242 148 I C 2.708 178.815 176.117 -0.016 0.000 1.088 148 I CA 1.299 62.583 61.300 -0.026 0.000 1.357 148 I CB -1.288 36.705 38.000 -0.011 0.000 1.051 148 I HN 0.199 nan 8.210 nan 0.000 0.409 149 R N 0.918 121.409 120.500 -0.015 0.000 2.083 149 R HA -0.203 4.136 4.340 -0.002 0.000 0.237 149 R C 2.308 178.605 176.300 -0.004 0.000 1.137 149 R CA 1.660 57.757 56.100 -0.006 0.000 0.951 149 R CB -0.344 29.955 30.300 -0.003 0.000 0.851 149 R HN 0.397 nan 8.270 nan 0.000 0.434 150 E N -0.808 119.394 120.200 0.002 0.000 2.085 150 E HA -0.212 4.137 4.350 -0.002 0.000 0.194 150 E C 1.804 178.397 176.600 -0.012 0.000 0.994 150 E CA 1.486 57.894 56.400 0.012 0.000 0.801 150 E CB -0.126 29.610 29.700 0.061 0.000 0.743 150 E HN 0.270 nan 8.360 nan 0.000 0.453 151 S N 0.114 115.803 115.700 -0.019 0.000 2.368 151 S HA -0.194 4.275 4.470 -0.002 0.000 0.225 151 S C 1.694 176.287 174.600 -0.013 0.000 1.030 151 S CA 1.534 59.720 58.200 -0.023 0.000 0.999 151 S CB -0.185 63.004 63.200 -0.018 0.000 0.844 151 S HN 0.295 nan 8.310 nan 0.000 0.459 152 E N 0.116 120.311 120.200 -0.008 0.000 2.204 152 E HA -0.095 4.254 4.350 -0.002 0.000 0.194 152 E C 2.106 178.698 176.600 -0.014 0.000 0.989 152 E CA 0.973 57.371 56.400 -0.004 0.000 0.824 152 E CB 0.019 29.718 29.700 -0.001 0.000 0.756 152 E HN 0.462 nan 8.360 nan 0.000 0.477 153 E N 0.144 120.332 120.200 -0.022 0.000 2.112 153 E HA -0.088 4.261 4.350 -0.002 0.000 0.190 153 E C 2.222 178.792 176.600 -0.051 0.000 0.979 153 E CA 0.529 56.907 56.400 -0.036 0.000 0.814 153 E CB -0.114 29.568 29.700 -0.030 0.000 0.762 153 E HN 0.126 nan 8.360 nan 0.000 0.460 154 V N 2.229 122.118 119.914 -0.041 0.000 2.515 154 V HA -0.190 3.929 4.120 -0.002 0.000 0.250 154 V C 1.568 177.639 176.094 -0.040 0.000 1.058 154 V CA 1.588 63.861 62.300 -0.046 0.000 1.064 154 V CB -0.418 31.382 31.823 -0.038 0.000 0.675 154 V HN 0.124 nan 8.190 nan 0.000 0.461 155 D N 0.297 120.687 120.400 -0.016 0.000 2.309 155 D HA -0.134 4.505 4.640 -0.002 0.000 0.212 155 D C 1.901 178.194 176.300 -0.011 0.000 0.968 155 D CA 1.003 55.014 54.000 0.019 0.000 0.882 155 D CB -0.057 40.765 40.800 0.037 0.000 0.918 155 D HN 0.481 nan 8.370 nan 0.000 0.503 156 K N -0.482 119.849 120.400 -0.114 0.000 2.374 156 K HA 0.213 4.532 4.320 -0.002 0.000 0.196 156 K C 0.538 176.811 176.600 -0.545 0.000 1.023 156 K CA 0.016 56.133 56.287 -0.282 0.000 1.103 156 K CB 0.535 32.929 32.500 -0.176 0.000 0.848 156 K HN 0.046 nan 8.250 nan 0.000 0.528 157 M N 1.466 120.857 119.600 -0.349 0.000 2.385 157 M HA 0.194 4.673 4.480 -0.002 0.000 0.346 157 M C -0.391 175.779 176.300 -0.216 0.000 1.180 157 M CA -0.538 54.581 55.300 -0.302 0.000 1.154 157 M CB 0.476 32.992 32.600 -0.140 0.000 1.251 157 M HN -0.017 nan 8.290 nan 0.000 0.430 158 Y N 0.887 121.091 120.300 -0.161 0.000 2.241 158 Y HA -0.301 4.249 4.550 -0.001 0.000 0.286 158 Y C 2.233 177.999 175.900 -0.222 0.000 1.166 158 Y CA 1.607 59.515 58.100 -0.321 0.000 1.203 158 Y CB -0.933 37.024 38.460 -0.839 0.000 0.977 158 Y HN 0.638 nan 8.280 nan 0.000 0.529 159 D N 0.022 120.438 120.400 0.027 0.000 2.117 159 D HA -0.172 4.467 4.640 -0.002 0.000 0.197 159 D C 1.525 177.802 176.300 -0.038 0.000 0.987 159 D CA 1.433 55.376 54.000 -0.095 0.000 0.829 159 D CB -0.519 40.207 40.800 -0.124 0.000 0.961 159 D HN 0.324 nan 8.370 nan 0.000 0.460 160 E N 0.673 120.890 120.200 0.028 0.000 2.077 160 E HA -0.091 4.258 4.350 -0.002 0.000 0.193 160 E C 2.601 179.253 176.600 0.087 0.000 0.989 160 E CA 0.568 57.011 56.400 0.073 0.000 0.800 160 E CB -0.316 29.392 29.700 0.013 0.000 0.746 160 E HN 0.270 nan 8.360 nan 0.000 0.452 161 V N 1.345 121.296 119.914 0.061 0.000 2.261 161 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 161 V C 2.638 178.799 176.094 0.111 0.000 1.047 161 V CA 1.443 63.809 62.300 0.109 0.000 1.015 161 V CB -0.672 31.200 31.823 0.082 0.000 0.642 161 V HN 0.052 nan 8.190 nan 0.000 0.446 162 V N -0.665 119.226 119.914 -0.038 0.000 2.287 162 V HA -0.261 3.858 4.120 -0.002 0.000 0.248 162 V C 2.227 178.254 176.094 -0.111 0.000 1.053 162 V CA 2.275 64.494 62.300 -0.135 0.000 1.027 162 V CB -0.752 30.932 31.823 -0.231 0.000 0.646 162 V HN 0.453 nan 8.190 nan 0.000 0.447 163 F N 0.142 120.108 119.950 0.027 0.000 2.293 163 F HA -0.092 4.434 4.527 -0.001 0.000 0.300 163 F C 2.266 178.178 175.800 0.187 0.000 1.086 163 F CA 1.204 59.236 58.000 0.054 0.000 1.375 163 F CB -0.596 38.365 39.000 -0.065 0.000 1.045 163 F HN 0.210 nan 8.300 nan 0.000 0.516 164 D N -1.085 119.483 120.400 0.281 0.000 2.144 164 D HA -0.145 4.494 4.640 -0.002 0.000 0.200 164 D C 2.050 178.454 176.300 0.174 0.000 0.978 164 D CA 1.341 55.451 54.000 0.183 0.000 0.833 164 D CB -0.324 40.536 40.800 0.100 0.000 0.961 164 D HN 0.301 nan 8.370 nan 0.000 0.470 165 H N -0.053 119.069 119.070 0.087 0.000 2.389 165 H HA -0.025 4.530 4.556 -0.001 0.000 0.299 165 H C 1.865 177.225 175.328 0.054 0.000 1.081 165 H CA 0.617 56.695 56.048 0.051 0.000 1.345 165 H CB -0.154 29.613 29.762 0.008 0.000 1.393 165 H HN 0.024 nan 8.280 nan 0.000 0.520 166 L N -0.085 121.256 121.223 0.198 0.000 2.046 166 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 166 L C 1.787 178.689 176.870 0.053 0.000 1.077 166 L CA 1.852 56.752 54.840 0.100 0.000 0.747 166 L CB -0.492 41.646 42.059 0.133 0.000 0.896 166 L HN 0.263 nan 8.230 nan 0.000 0.432 167 H N -0.804 118.336 119.070 0.116 0.000 2.387 167 H HA -0.147 4.408 4.556 -0.001 0.000 0.299 167 H C 2.201 177.590 175.328 0.102 0.000 1.090 167 H CA 1.720 57.866 56.048 0.162 0.000 1.332 167 H CB 0.096 29.986 29.762 0.213 0.000 1.386 167 H HN 0.498 nan 8.280 nan 0.000 0.516 168 E N 0.457 120.750 120.200 0.155 0.000 2.051 168 E HA -0.149 4.200 4.350 -0.002 0.000 0.192 168 E C 2.047 178.654 176.600 0.012 0.000 0.991 168 E CA 1.617 58.052 56.400 0.059 0.000 0.799 168 E CB -0.032 29.648 29.700 -0.033 0.000 0.748 168 E HN 0.671 nan 8.360 nan 0.000 0.449 169 I N -2.107 118.447 120.570 -0.027 0.000 2.584 169 I HA -0.042 4.127 4.170 -0.002 0.000 0.255 169 I C 1.944 177.953 176.117 -0.180 0.000 1.145 169 I CA 0.991 62.245 61.300 -0.077 0.000 1.462 169 I CB -0.313 37.644 38.000 -0.071 0.000 1.102 169 I HN -0.085 nan 8.210 nan 0.000 0.433 170 T N 0.456 114.827 114.554 -0.304 0.000 2.857 170 T HA -0.068 4.281 4.350 -0.002 0.000 0.266 170 T C 0.457 174.778 174.700 -0.631 0.000 1.048 170 T CA 1.420 63.121 62.100 -0.665 0.000 1.139 170 T CB -0.321 67.972 68.868 -0.958 0.000 0.874 170 T HN 0.350 nan 8.240 nan 0.000 0.455 171 Y N 1.629 121.835 120.300 -0.157 0.000 2.813 171 Y HA 0.505 5.055 4.550 -0.001 0.000 0.378 171 Y C 0.314 176.184 175.900 -0.050 0.000 1.023 171 Y CA -1.727 56.322 58.100 -0.086 0.000 1.567 171 Y CB -0.241 38.196 38.460 -0.037 0.000 1.492 171 Y HN -0.141 nan 8.280 nan 0.000 0.533 172 K N 1.941 122.363 120.400 0.037 0.000 2.504 172 K HA -0.097 4.222 4.320 -0.002 0.000 0.278 172 K C 0.325 176.953 176.600 0.047 0.000 1.025 172 K CA 0.856 57.158 56.287 0.026 0.000 1.093 172 K CB -0.116 32.382 32.500 -0.003 0.000 0.873 172 K HN 0.451 nan 8.250 nan 0.000 0.483 173 D N 2.602 123.026 120.400 0.039 0.000 2.737 173 D HA -0.234 4.405 4.640 -0.002 0.000 0.233 173 D C -0.606 175.718 176.300 0.039 0.000 1.155 173 D CA 1.073 55.093 54.000 0.034 0.000 0.667 173 D CB -0.718 40.097 40.800 0.026 0.000 1.060 173 D HN 0.652 nan 8.370 nan 0.000 0.427 174 Q N -1.557 118.275 119.800 0.052 0.000 2.416 174 Q HA 0.369 4.708 4.340 -0.002 0.000 0.279 174 Q C -1.858 174.145 176.000 0.005 0.000 1.101 174 Q CA -1.817 54.006 55.803 0.034 0.000 0.830 174 Q CB 1.825 30.596 28.738 0.055 0.000 1.402 174 Q HN -0.203 nan 8.270 nan 0.000 0.445 175 P HA -0.189 nan 4.420 nan 0.000 0.215 175 P C 1.017 178.260 177.300 -0.095 0.000 1.157 175 P CA 1.001 64.073 63.100 -0.046 0.000 0.874 175 P CB 0.226 31.896 31.700 -0.050 0.000 0.790 176 L N -0.799 120.295 121.223 -0.214 0.000 2.265 176 L HA 0.002 4.341 4.340 -0.002 0.000 0.215 176 L C 2.161 178.986 176.870 -0.076 0.000 1.117 176 L CA 1.673 56.300 54.840 -0.356 0.000 0.782 176 L CB -1.787 39.725 42.059 -0.911 0.000 0.914 176 L HN -0.000 nan 8.230 nan 0.000 0.441 177 G N -1.271 107.559 108.800 0.051 0.000 2.848 177 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.208 177 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.208 177 G C 0.908 175.864 174.900 0.093 0.000 1.152 177 G CA -0.241 44.968 45.100 0.181 0.000 0.789 177 G HN 0.257 nan 8.290 nan 0.000 0.531 178 R N 0.503 121.022 120.500 0.030 0.000 2.486 178 R HA 0.451 4.791 4.340 -0.002 0.000 0.286 178 R C 0.615 176.904 176.300 -0.019 0.000 0.999 178 R CA -0.277 55.827 56.100 0.006 0.000 0.993 178 R CB 0.927 31.231 30.300 0.006 0.000 1.084 178 R HN 0.189 nan 8.270 nan 0.000 0.487 179 T N -1.602 112.935 114.554 -0.028 0.000 2.754 179 T HA 0.212 4.561 4.350 -0.002 0.000 0.286 179 T C 1.450 176.124 174.700 -0.044 0.000 0.997 179 T CA -0.533 61.538 62.100 -0.049 0.000 0.982 179 T CB 0.575 69.413 68.868 -0.049 0.000 1.027 179 T HN 0.486 nan 8.240 nan 0.000 0.529 180 I N 0.106 120.637 120.570 -0.065 0.000 2.480 180 I HA 0.008 4.177 4.170 -0.002 0.000 0.251 180 I C 2.095 178.162 176.117 -0.084 0.000 1.124 180 I CA 0.461 61.726 61.300 -0.059 0.000 1.444 180 I CB -0.263 37.691 38.000 -0.076 0.000 1.098 180 I HN 0.446 nan 8.210 nan 0.000 0.428 181 L N 0.628 121.764 121.223 -0.145 0.000 2.109 181 L HA 0.142 4.481 4.340 -0.002 0.000 0.207 181 L C 1.158 178.022 176.870 -0.009 0.000 1.086 181 L CA 1.272 56.030 54.840 -0.137 0.000 0.760 181 L CB -1.144 40.819 42.059 -0.161 0.000 0.910 181 L HN 0.393 nan 8.230 nan 0.000 0.437 182 G N -1.585 107.208 108.800 -0.012 0.000 2.746 182 G HA2 -0.129 3.831 3.960 -0.002 0.000 0.685 182 G HA3 -0.129 3.831 3.960 -0.002 0.000 0.685 182 G C -2.670 172.236 174.900 0.010 0.000 1.350 182 G CA -0.744 44.364 45.100 0.014 0.000 0.837 182 G HN 0.066 nan 8.290 nan 0.000 0.564 183 P HA 0.372 nan 4.420 nan 0.000 0.274 183 P C 1.500 178.814 177.300 0.023 0.000 1.231 183 P CA -0.778 62.329 63.100 0.012 0.000 0.790 183 P CB 0.486 32.193 31.700 0.011 0.000 0.951 184 I N 1.155 121.737 120.570 0.020 0.000 2.194 184 I HA -0.253 3.916 4.170 -0.002 0.000 0.246 184 I C 2.164 178.302 176.117 0.034 0.000 1.093 184 I CA 1.800 63.115 61.300 0.026 0.000 1.355 184 I CB -1.033 36.979 38.000 0.021 0.000 1.046 184 I HN 0.600 nan 8.210 nan 0.000 0.413 185 K N 1.229 121.646 120.400 0.028 0.000 2.034 185 K HA -0.274 4.045 4.320 -0.002 0.000 0.214 185 K C 1.829 178.450 176.600 0.035 0.000 1.051 185 K CA 2.449 58.752 56.287 0.028 0.000 0.931 185 K CB -0.087 32.426 32.500 0.021 0.000 0.715 185 K HN 0.253 nan 8.250 nan 0.000 0.446 186 N N 0.606 119.330 118.700 0.040 0.000 2.188 186 N HA -0.061 4.678 4.740 -0.002 0.000 0.184 186 N C 1.703 177.266 175.510 0.087 0.000 1.018 186 N CA 1.183 54.263 53.050 0.050 0.000 0.858 186 N CB -0.099 38.418 38.487 0.049 0.000 0.989 186 N HN 0.256 nan 8.380 nan 0.000 0.426 187 I N 0.507 121.141 120.570 0.107 0.000 2.530 187 I HA -0.248 3.921 4.170 -0.002 0.000 0.257 187 I C 1.585 177.814 176.117 0.187 0.000 1.179 187 I CA 1.175 62.583 61.300 0.180 0.000 1.440 187 I CB -0.094 37.962 38.000 0.092 0.000 1.087 187 I HN 0.159 nan 8.210 nan 0.000 0.440 188 K N 0.082 120.543 120.400 0.101 0.000 2.323 188 K HA 0.030 4.349 4.320 -0.002 0.000 0.197 188 K C 1.923 178.550 176.600 0.045 0.000 1.043 188 K CA 1.098 57.430 56.287 0.075 0.000 0.997 188 K CB 0.202 32.731 32.500 0.048 0.000 0.807 188 K HN 0.300 nan 8.250 nan 0.000 0.497 189 S N 0.093 115.811 115.700 0.030 0.000 2.523 189 S HA 0.175 4.644 4.470 -0.002 0.000 0.217 189 S C 0.720 175.295 174.600 -0.041 0.000 0.996 189 S CA -0.481 57.718 58.200 -0.002 0.000 0.921 189 S CB 0.081 63.282 63.200 0.003 0.000 0.829 189 S HN -0.053 nan 8.310 nan 0.000 0.495 190 I N 4.633 125.163 120.570 -0.067 0.000 2.752 190 I HA 0.122 4.291 4.170 -0.002 0.000 0.289 190 I C 1.029 177.008 176.117 -0.230 0.000 1.197 190 I CA 0.688 61.887 61.300 -0.169 0.000 1.432 190 I CB -0.208 37.610 38.000 -0.303 0.000 1.359 190 I HN 0.410 nan 8.210 nan 0.000 0.571 191 T N 3.361 117.806 114.554 -0.182 0.000 2.950 191 T HA 0.390 4.739 4.350 -0.002 0.000 0.288 191 T C 1.037 175.635 174.700 -0.170 0.000 1.035 191 T CA -0.879 61.127 62.100 -0.157 0.000 1.028 191 T CB 1.974 70.788 68.868 -0.090 0.000 1.109 191 T HN 0.644 nan 8.240 nan 0.000 0.514 192 R N 0.131 120.548 120.500 -0.138 0.000 2.159 192 R HA -0.108 4.231 4.340 -0.002 0.000 0.237 192 R C 1.773 178.023 176.300 -0.084 0.000 1.131 192 R CA 1.950 57.982 56.100 -0.113 0.000 0.982 192 R CB -0.918 29.336 30.300 -0.077 0.000 0.868 192 R HN 0.822 nan 8.270 nan 0.000 0.453 193 T N 0.773 115.284 114.554 -0.070 0.000 2.812 193 T HA -0.091 4.258 4.350 -0.002 0.000 0.264 193 T C 1.073 175.745 174.700 -0.045 0.000 1.042 193 T CA 1.291 63.362 62.100 -0.049 0.000 1.140 193 T CB -0.255 68.590 68.868 -0.039 0.000 0.870 193 T HN 0.318 nan 8.240 nan 0.000 0.445 194 D N 1.523 121.889 120.400 -0.057 0.000 2.116 194 D HA -0.072 4.567 4.640 -0.002 0.000 0.193 194 D C 2.214 178.500 176.300 -0.023 0.000 0.998 194 D CA 0.933 54.910 54.000 -0.038 0.000 0.836 194 D CB -0.397 40.364 40.800 -0.065 0.000 0.951 194 D HN 0.318 nan 8.370 nan 0.000 0.449 195 L N 0.645 121.822 121.223 -0.076 0.000 1.989 195 L HA -0.184 4.155 4.340 -0.002 0.000 0.211 195 L C 2.478 179.333 176.870 -0.026 0.000 1.071 195 L CA 1.301 56.102 54.840 -0.065 0.000 0.749 195 L CB -0.476 41.518 42.059 -0.108 0.000 0.890 195 L HN -0.024 nan 8.230 nan 0.000 0.431 196 K N -0.365 120.010 120.400 -0.041 0.000 2.211 196 K HA -0.142 4.177 4.320 -0.002 0.000 0.203 196 K C 1.665 178.237 176.600 -0.046 0.000 1.050 196 K CA 0.937 57.197 56.287 -0.046 0.000 0.945 196 K CB -0.083 32.393 32.500 -0.039 0.000 0.732 196 K HN 0.341 nan 8.250 nan 0.000 0.451 197 D N -0.026 120.361 120.400 -0.021 0.000 2.123 197 D HA -0.155 4.484 4.640 -0.002 0.000 0.200 197 D C 1.732 178.014 176.300 -0.031 0.000 0.976 197 D CA 0.968 54.955 54.000 -0.023 0.000 0.831 197 D CB -0.058 40.738 40.800 -0.006 0.000 0.974 197 D HN 0.161 nan 8.370 nan 0.000 0.469 198 Y N 1.790 122.020 120.300 -0.117 0.000 2.145 198 Y HA -0.182 4.367 4.550 -0.002 0.000 0.286 198 Y C 2.277 178.013 175.900 -0.273 0.000 1.145 198 Y CA 1.306 59.329 58.100 -0.129 0.000 1.148 198 Y CB -0.352 38.053 38.460 -0.091 0.000 0.981 198 Y HN -0.105 nan 8.280 nan 0.000 0.507 199 I N -0.819 119.632 120.570 -0.199 0.000 2.127 199 I HA -0.384 3.785 4.170 -0.002 0.000 0.241 199 I C 2.286 178.142 176.117 -0.435 0.000 1.075 199 I CA 2.005 62.904 61.300 -0.669 0.000 1.334 199 I CB -0.837 36.904 38.000 -0.431 0.000 1.040 199 I HN 0.221 nan 8.210 nan 0.000 0.405 200 T N 0.522 114.952 114.554 -0.207 0.000 2.684 200 T HA -0.255 4.094 4.350 -0.002 0.000 0.267 200 T C 1.947 176.585 174.700 -0.103 0.000 1.036 200 T CA 1.750 63.785 62.100 -0.109 0.000 1.148 200 T CB -0.216 68.612 68.868 -0.067 0.000 0.863 200 T HN 0.314 nan 8.240 nan 0.000 0.436 201 K N 0.649 120.962 120.400 -0.145 0.000 2.057 201 K HA -0.088 4.231 4.320 -0.002 0.000 0.207 201 K C 1.890 178.405 176.600 -0.142 0.000 1.049 201 K CA 1.374 57.578 56.287 -0.138 0.000 0.931 201 K CB 0.003 32.403 32.500 -0.168 0.000 0.714 201 K HN 0.222 nan 8.250 nan 0.000 0.440 202 N N -0.623 117.942 118.700 -0.226 0.000 2.432 202 N HA -0.052 4.687 4.740 -0.002 0.000 0.174 202 N C -0.206 175.422 175.510 0.197 0.000 1.037 202 N CA 0.391 53.382 53.050 -0.099 0.000 0.892 202 N CB 0.230 38.527 38.487 -0.317 0.000 1.049 202 N HN 0.113 nan 8.380 nan 0.000 0.442 203 Y N 2.599 122.872 120.300 -0.045 0.000 2.530 203 Y HA 0.199 4.748 4.550 -0.002 0.000 0.340 203 Y C 0.385 176.282 175.900 -0.004 0.000 1.247 203 Y CA -0.408 57.695 58.100 0.005 0.000 1.727 203 Y CB -0.640 37.840 38.460 0.032 0.000 1.613 203 Y HN -0.322 nan 8.280 nan 0.000 0.464 204 K N 0.129 120.610 120.400 0.134 0.000 2.259 204 K HA 0.421 4.740 4.320 -0.002 0.000 0.252 204 K C 1.196 177.818 176.600 0.037 0.000 0.936 204 K CA -0.354 55.971 56.287 0.065 0.000 0.810 204 K CB 2.084 34.609 32.500 0.041 0.000 1.143 204 K HN 0.560 nan 8.250 nan 0.000 0.427 205 G N 1.904 110.716 108.800 0.021 0.000 2.440 205 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.218 205 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.218 205 G C 0.799 175.697 174.900 -0.003 0.000 1.154 205 G CA 1.069 46.172 45.100 0.005 0.000 0.767 205 G HN 0.789 nan 8.290 nan 0.000 0.552 206 D N -0.070 120.333 120.400 0.005 0.000 2.378 206 D HA -0.041 4.598 4.640 -0.002 0.000 0.227 206 D C 1.815 178.119 176.300 0.006 0.000 1.012 206 D CA 0.286 54.287 54.000 0.003 0.000 0.905 206 D CB -0.139 40.665 40.800 0.007 0.000 0.895 206 D HN 0.318 nan 8.370 nan 0.000 0.532 207 R N -0.332 120.174 120.500 0.011 0.000 2.543 207 R HA 0.306 4.645 4.340 -0.002 0.000 0.323 207 R C 0.204 176.512 176.300 0.014 0.000 1.002 207 R CA -0.134 55.978 56.100 0.020 0.000 1.106 207 R CB 0.472 30.793 30.300 0.036 0.000 1.280 207 R HN 0.286 nan 8.270 nan 0.000 0.549 208 M N -1.771 117.823 119.600 -0.011 0.000 2.593 208 M HA 0.575 5.055 4.480 -0.002 0.000 0.290 208 M C -1.030 175.241 176.300 -0.050 0.000 1.244 208 M CA -1.239 54.045 55.300 -0.028 0.000 0.857 208 M CB 2.503 35.059 32.600 -0.072 0.000 1.738 208 M HN -0.359 nan 8.290 nan 0.000 0.461 209 V N 2.342 122.239 119.914 -0.029 0.000 2.588 209 V HA 0.510 4.629 4.120 -0.002 0.000 0.304 209 V C -1.210 174.865 176.094 -0.031 0.000 1.042 209 V CA -0.652 61.615 62.300 -0.055 0.000 0.877 209 V CB 1.980 33.742 31.823 -0.101 0.000 0.996 209 V HN 0.791 nan 8.190 nan 0.000 0.425 210 L N 4.897 126.061 121.223 -0.099 0.000 2.262 210 L HA 0.852 5.191 4.340 -0.002 0.000 0.288 210 L C 0.276 177.145 176.870 -0.000 0.000 1.035 210 L CA 0.125 54.912 54.840 -0.088 0.000 0.820 210 L CB 0.797 42.730 42.059 -0.209 0.000 1.204 210 L HN 0.800 nan 8.230 nan 0.000 0.424 211 A N 3.570 126.439 122.820 0.082 0.000 2.324 211 A HA 0.917 5.236 4.320 -0.002 0.000 0.330 211 A C -0.057 177.593 177.584 0.110 0.000 1.165 211 A CA 0.053 52.114 52.037 0.040 0.000 0.813 211 A CB 1.168 20.102 19.000 -0.110 0.000 1.197 211 A HN 0.834 nan 8.150 nan 0.000 0.484 212 G N -0.545 108.309 108.800 0.090 0.000 2.612 212 G HA2 0.851 4.810 3.960 -0.002 0.000 0.298 212 G HA3 0.851 4.810 3.960 -0.002 0.000 0.298 212 G C -0.852 174.104 174.900 0.092 0.000 1.336 212 G CA 0.014 45.180 45.100 0.109 0.000 0.953 212 G HN 1.859 nan 8.290 nan 0.000 0.482 213 A N -0.645 122.228 122.820 0.087 0.000 2.605 213 A HA 1.080 5.399 4.320 -0.002 0.000 0.294 213 A C 0.306 177.916 177.584 0.043 0.000 1.062 213 A CA 0.380 52.453 52.037 0.059 0.000 0.682 213 A CB 1.226 20.245 19.000 0.032 0.000 1.278 213 A HN 2.731 nan 8.150 nan 0.000 0.410 214 G N -0.293 108.504 108.800 -0.005 0.000 2.443 214 G HA2 0.441 4.400 3.960 -0.002 0.000 0.209 214 G HA3 0.441 4.400 3.960 -0.002 0.000 0.209 214 G C 0.494 175.363 174.900 -0.051 0.000 1.176 214 G CA 0.210 45.282 45.100 -0.047 0.000 1.074 214 G HN 2.356 nan 8.290 nan 0.000 0.577 215 A N 0.066 122.893 122.820 0.012 0.000 2.981 215 A HA 0.593 4.913 4.320 -0.002 0.000 0.280 215 A C 0.092 177.791 177.584 0.192 0.000 1.743 215 A CA 0.607 52.714 52.037 0.117 0.000 1.430 215 A CB -0.618 18.440 19.000 0.096 0.000 1.085 215 A HN 1.715 nan 8.150 nan 0.000 0.597 216 V N 2.167 122.250 119.914 0.283 0.000 2.638 216 V HA 0.260 4.379 4.120 -0.002 0.000 0.306 216 V C -0.645 175.596 176.094 0.245 0.000 1.052 216 V CA -0.924 61.516 62.300 0.232 0.000 0.885 216 V CB 2.053 33.989 31.823 0.188 0.000 0.999 216 V HN 0.725 nan 8.190 nan 0.000 0.424 217 D N 2.223 122.726 120.400 0.171 0.000 2.313 217 D HA 0.159 4.798 4.640 -0.002 0.000 0.239 217 D C 0.907 177.293 176.300 0.144 0.000 1.142 217 D CA -0.037 54.036 54.000 0.122 0.000 0.847 217 D CB 1.215 42.069 40.800 0.089 0.000 1.082 217 D HN 0.706 nan 8.370 nan 0.000 0.480 218 H N 3.509 122.612 119.070 0.056 0.000 2.319 218 H HA -0.163 4.393 4.556 -0.001 0.000 0.299 218 H C 1.249 176.604 175.328 0.045 0.000 1.092 218 H CA 2.284 58.364 56.048 0.053 0.000 1.302 218 H CB 0.530 30.311 29.762 0.031 0.000 1.373 218 H HN 0.412 nan 8.280 nan 0.000 0.497 219 E N 0.494 120.700 120.200 0.011 0.000 2.023 219 E HA -0.133 4.216 4.350 -0.002 0.000 0.196 219 E C 2.228 178.777 176.600 -0.084 0.000 1.003 219 E CA 1.474 57.838 56.400 -0.059 0.000 0.809 219 E CB -0.047 29.651 29.700 -0.002 0.000 0.755 219 E HN 0.463 nan 8.360 nan 0.000 0.449 220 K N -0.131 120.257 120.400 -0.019 0.000 2.074 220 K HA -0.180 4.139 4.320 -0.002 0.000 0.209 220 K C 2.146 178.795 176.600 0.082 0.000 1.048 220 K CA 1.226 57.508 56.287 -0.009 0.000 0.926 220 K CB -0.322 32.260 32.500 0.136 0.000 0.713 220 K HN 0.079 nan 8.250 nan 0.000 0.444 221 L N 0.929 122.233 121.223 0.135 0.000 2.131 221 L HA -0.155 4.185 4.340 -0.002 0.000 0.210 221 L C 1.960 178.870 176.870 0.066 0.000 1.092 221 L CA 1.294 56.245 54.840 0.185 0.000 0.759 221 L CB -0.094 42.024 42.059 0.098 0.000 0.903 221 L HN -0.081 nan 8.230 nan 0.000 0.435 222 V N -0.617 119.231 119.914 -0.110 0.000 2.358 222 V HA -0.310 3.809 4.120 -0.002 0.000 0.246 222 V C 2.473 178.535 176.094 -0.053 0.000 1.047 222 V CA 1.948 64.174 62.300 -0.124 0.000 1.035 222 V CB -0.625 31.069 31.823 -0.215 0.000 0.658 222 V HN 0.547 nan 8.190 nan 0.000 0.452 223 Q N -1.027 118.707 119.800 -0.110 0.000 2.030 223 Q HA -0.231 4.109 4.340 -0.002 0.000 0.204 223 Q C 2.233 178.158 176.000 -0.125 0.000 0.986 223 Q CA 2.287 57.984 55.803 -0.176 0.000 0.843 223 Q CB -0.376 28.160 28.738 -0.336 0.000 0.904 223 Q HN 0.672 nan 8.270 nan 0.000 0.420 224 Y N 0.445 120.778 120.300 0.056 0.000 2.207 224 Y HA -0.227 4.322 4.550 -0.002 0.000 0.287 224 Y C 2.395 178.436 175.900 0.234 0.000 1.156 224 Y CA 0.939 59.130 58.100 0.152 0.000 1.182 224 Y CB -0.772 37.834 38.460 0.243 0.000 0.979 224 Y HN 0.168 nan 8.280 nan 0.000 0.521 225 A N -0.165 122.852 122.820 0.329 0.000 1.865 225 A HA -0.309 4.010 4.320 -0.002 0.000 0.217 225 A C 2.189 179.938 177.584 0.277 0.000 1.191 225 A CA 2.039 54.266 52.037 0.316 0.000 0.623 225 A CB -0.879 18.197 19.000 0.126 0.000 0.826 225 A HN 0.409 nan 8.150 nan 0.000 0.444 226 Q N 0.239 120.116 119.800 0.128 0.000 2.061 226 Q HA -0.220 4.119 4.340 -0.002 0.000 0.204 226 Q C 2.030 178.064 176.000 0.058 0.000 0.984 226 Q CA 2.609 58.456 55.803 0.074 0.000 0.846 226 Q CB -0.366 28.374 28.738 0.004 0.000 0.902 226 Q HN 0.677 nan 8.270 nan 0.000 0.421 227 K N -1.381 119.007 120.400 -0.019 0.000 2.009 227 K HA -0.194 4.125 4.320 -0.002 0.000 0.210 227 K C 1.570 178.045 176.600 -0.208 0.000 1.049 227 K CA 1.749 57.920 56.287 -0.194 0.000 0.929 227 K CB -0.251 32.003 32.500 -0.409 0.000 0.714 227 K HN 0.318 nan 8.250 nan 0.000 0.440 228 Y N -1.705 118.687 120.300 0.155 0.000 2.510 228 Y HA 0.123 4.672 4.550 -0.001 0.000 0.273 228 Y C 1.039 176.929 175.900 -0.017 0.000 1.119 228 Y CA 0.252 58.381 58.100 0.049 0.000 1.286 228 Y CB 0.440 38.899 38.460 -0.002 0.000 1.061 228 Y HN 0.022 nan 8.280 nan 0.000 0.542 229 F N -1.950 118.148 119.950 0.245 0.000 2.746 229 F HA 0.323 4.849 4.527 -0.001 0.000 0.320 229 F C 2.129 177.914 175.800 -0.025 0.000 1.097 229 F CA 0.012 58.065 58.000 0.087 0.000 1.195 229 F CB 0.035 39.064 39.000 0.048 0.000 1.056 229 F HN -0.062 nan 8.300 nan 0.000 0.562 230 G N 0.417 109.342 108.800 0.208 0.000 2.450 230 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.220 230 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.220 230 G C 1.555 176.497 174.900 0.069 0.000 1.130 230 G CA 1.241 46.408 45.100 0.111 0.000 0.760 230 G HN 0.545 nan 8.290 nan 0.000 0.557 231 H N -0.172 118.926 119.070 0.047 0.000 2.561 231 H HA 0.113 4.668 4.556 -0.001 0.000 0.278 231 H C 0.322 175.679 175.328 0.050 0.000 1.014 231 H CA 0.257 56.323 56.048 0.030 0.000 1.211 231 H CB -0.900 28.866 29.762 0.006 0.000 1.365 231 H HN 0.102 nan 8.280 nan 0.000 0.594 232 V N 4.014 123.688 119.914 -0.400 0.000 2.521 232 V HA 0.094 4.213 4.120 -0.002 0.000 0.286 232 V C -1.797 174.264 176.094 -0.056 0.000 1.034 232 V CA -1.252 60.904 62.300 -0.239 0.000 1.045 232 V CB 1.032 32.769 31.823 -0.144 0.000 0.974 232 V HN 0.255 nan 8.190 nan 0.000 0.480 233 P HA 0.075 nan 4.420 nan 0.000 0.266 233 P C -0.429 176.879 177.300 0.014 0.000 1.193 233 P CA -0.009 63.098 63.100 0.012 0.000 0.770 233 P CB 0.491 32.204 31.700 0.022 0.000 0.836 234 K N 1.755 122.163 120.400 0.013 0.000 2.098 234 K HA 0.369 4.689 4.320 -0.002 0.000 0.261 234 K C -0.001 176.607 176.600 0.012 0.000 0.987 234 K CA -0.484 55.810 56.287 0.012 0.000 0.916 234 K CB 0.601 33.107 32.500 0.010 0.000 1.039 234 K HN 0.341 nan 8.250 nan 0.000 0.455 235 S N 1.053 116.759 115.700 0.011 0.000 2.608 235 S HA -0.013 4.456 4.470 -0.002 0.000 0.261 235 S C 0.875 175.479 174.600 0.007 0.000 1.314 235 S CA -0.445 57.761 58.200 0.009 0.000 0.992 235 S CB 0.920 64.125 63.200 0.008 0.000 0.935 235 S HN 0.738 nan 8.310 nan 0.000 0.564 236 E N -0.230 119.973 120.200 0.004 0.000 2.447 236 E HA 0.117 4.466 4.350 -0.002 0.000 0.195 236 E C -0.150 176.452 176.600 0.004 0.000 1.028 236 E CA 0.135 56.538 56.400 0.004 0.000 0.876 236 E CB 0.195 29.896 29.700 0.003 0.000 0.885 236 E HN 0.237 nan 8.360 nan 0.000 0.500 237 S N 2.317 118.020 115.700 0.005 0.000 2.139 237 S HA 0.291 4.761 4.470 -0.002 0.000 0.183 237 S C -2.489 172.115 174.600 0.007 0.000 1.473 237 S CA -0.993 57.211 58.200 0.005 0.000 1.263 237 S CB 0.892 64.095 63.200 0.005 0.000 1.170 237 S HN 0.096 nan 8.310 nan 0.000 0.430 238 P HA 0.121 nan 4.420 nan 0.000 0.264 238 P C -0.574 176.732 177.300 0.009 0.000 1.183 238 P CA -0.077 63.028 63.100 0.008 0.000 0.763 238 P CB 0.502 32.206 31.700 0.007 0.000 0.807 239 V N 1.359 121.279 119.914 0.010 0.000 2.789 239 V HA 0.632 4.751 4.120 -0.002 0.000 0.311 239 V C -2.706 173.395 176.094 0.011 0.000 1.073 239 V CA -3.004 59.303 62.300 0.012 0.000 0.921 239 V CB 1.595 33.427 31.823 0.015 0.000 1.009 239 V HN 0.278 nan 8.190 nan 0.000 0.426 240 P HA 0.304 nan 4.420 nan 0.000 0.268 240 P C 1.204 178.510 177.300 0.009 0.000 1.205 240 P CA -0.156 62.948 63.100 0.008 0.000 0.771 240 P CB 0.708 32.412 31.700 0.007 0.000 0.858 241 L N 1.885 123.110 121.223 0.003 0.000 2.123 241 L HA -0.255 4.084 4.340 -0.002 0.000 0.217 241 L C 2.111 178.989 176.870 0.012 0.000 1.081 241 L CA 2.177 57.018 54.840 0.003 0.000 0.772 241 L CB -0.936 41.113 42.059 -0.015 0.000 0.890 241 L HN 0.614 nan 8.230 nan 0.000 0.437 242 G N -1.385 107.421 108.800 0.011 0.000 3.141 242 G HA2 0.043 4.002 3.960 -0.002 0.000 0.218 242 G HA3 0.043 4.002 3.960 -0.002 0.000 0.218 242 G C 0.482 175.404 174.900 0.037 0.000 1.170 242 G CA 0.347 45.462 45.100 0.024 0.000 0.769 242 G HN 0.403 nan 8.290 nan 0.000 0.546 243 S N 1.502 117.221 115.700 0.032 0.000 2.584 243 S HA 0.510 4.979 4.470 -0.002 0.000 0.273 243 S C -2.285 172.339 174.600 0.041 0.000 1.311 243 S CA -1.421 56.799 58.200 0.034 0.000 1.034 243 S CB 1.442 64.658 63.200 0.025 0.000 0.939 243 S HN 0.089 nan 8.310 nan 0.000 0.513 244 P HA 0.016 nan 4.420 nan 0.000 0.256 244 P C 0.489 177.811 177.300 0.038 0.000 1.173 244 P CA 0.014 63.140 63.100 0.045 0.000 0.768 244 P CB 0.469 32.194 31.700 0.041 0.000 0.758 245 R N 3.671 124.196 120.500 0.041 0.000 2.103 245 R HA -0.073 4.266 4.340 -0.002 0.000 0.242 245 R C 1.305 177.620 176.300 0.026 0.000 1.142 245 R CA 2.388 58.507 56.100 0.033 0.000 0.960 245 R CB -0.592 29.728 30.300 0.033 0.000 0.858 245 R HN 0.765 nan 8.270 nan 0.000 0.439 246 G N -2.499 106.317 108.800 0.028 0.000 2.593 246 G HA2 0.176 4.135 3.960 -0.002 0.000 0.103 246 G HA3 0.176 4.135 3.960 -0.002 0.000 0.103 246 G C -2.439 172.479 174.900 0.029 0.000 1.103 246 G CA -0.548 44.567 45.100 0.025 0.000 1.109 246 G HN 0.160 nan 8.290 nan 0.000 0.516 247 P HA 0.547 nan 4.420 nan 0.000 0.276 247 P C -0.384 176.941 177.300 0.041 0.000 1.243 247 P CA -0.514 62.606 63.100 0.035 0.000 0.768 247 P CB 0.723 32.442 31.700 0.032 0.000 0.856 248 L N 6.583 127.838 121.223 0.053 0.000 2.559 248 L HA 0.069 4.408 4.340 -0.002 0.000 0.282 248 L C -1.688 175.230 176.870 0.080 0.000 1.232 248 L CA -0.612 54.269 54.840 0.068 0.000 0.885 248 L CB -1.194 40.912 42.059 0.080 0.000 1.131 248 L HN 0.384 nan 8.230 nan 0.000 0.498 249 P HA 0.125 nan 4.420 nan 0.000 0.268 249 P C -1.065 176.355 177.300 0.201 0.000 1.208 249 P CA -0.195 62.970 63.100 0.108 0.000 0.777 249 P CB 0.755 32.467 31.700 0.020 0.000 0.875 250 V N 4.030 124.082 119.914 0.230 0.000 2.540 250 V HA 0.480 4.599 4.120 -0.002 0.000 0.302 250 V C -1.119 175.126 176.094 0.252 0.000 1.035 250 V CA -1.072 61.360 62.300 0.221 0.000 0.873 250 V CB 0.867 32.774 31.823 0.139 0.000 0.992 250 V HN 0.316 nan 8.190 nan 0.000 0.428 251 F N 7.261 127.256 119.950 0.076 0.000 2.471 251 F HA 0.504 5.030 4.527 -0.002 0.000 0.365 251 F C 0.291 176.060 175.800 -0.052 0.000 1.095 251 F CA -0.254 57.718 58.000 -0.046 0.000 1.174 251 F CB 0.030 38.998 39.000 -0.053 0.000 1.105 251 F HN 0.599 nan 8.300 nan 0.000 0.535 252 C N 7.387 126.496 119.300 -0.319 0.000 2.295 252 C HA 0.498 4.957 4.460 -0.002 0.000 0.331 252 C C 0.154 175.026 174.990 -0.196 0.000 1.280 252 C CA -1.063 57.871 59.018 -0.141 0.000 1.746 252 C CB 0.401 28.064 27.740 -0.128 0.000 2.328 252 C HN 0.886 nan 8.230 nan 0.000 0.521 253 R N 2.560 123.088 120.500 0.047 0.000 2.539 253 R HA 0.686 5.026 4.340 -0.002 0.000 0.275 253 R C 0.101 176.398 176.300 -0.006 0.000 1.077 253 R CA 0.178 56.330 56.100 0.087 0.000 1.097 253 R CB 0.562 30.949 30.300 0.145 0.000 1.018 253 R HN 0.955 nan 8.270 nan 0.000 0.483 254 G N 1.072 109.861 108.800 -0.018 0.000 2.349 254 G HA2 0.319 4.278 3.960 -0.002 0.000 0.294 254 G HA3 0.319 4.278 3.960 -0.002 0.000 0.294 254 G C -1.916 172.944 174.900 -0.066 0.000 1.380 254 G CA -0.868 44.208 45.100 -0.039 0.000 0.811 254 G HN 0.797 nan 8.290 nan 0.000 0.519 255 E N -0.794 119.343 120.200 -0.103 0.000 2.366 255 E HA 0.703 5.052 4.350 -0.002 0.000 0.278 255 E C -1.223 175.212 176.600 -0.274 0.000 0.923 255 E CA -1.150 55.103 56.400 -0.245 0.000 0.761 255 E CB 2.916 32.425 29.700 -0.318 0.000 1.231 255 E HN 0.498 nan 8.360 nan 0.000 0.443 256 R N 2.756 123.024 120.500 -0.386 0.000 2.518 256 R HA 0.321 4.660 4.340 -0.002 0.000 0.296 256 R C -1.741 174.359 176.300 -0.333 0.000 1.080 256 R CA -0.615 55.347 56.100 -0.231 0.000 0.922 256 R CB 0.885 31.156 30.300 -0.048 0.000 1.184 256 R HN 0.457 nan 8.270 nan 0.000 0.445 257 F N 5.365 125.318 119.950 0.006 0.000 2.405 257 F HA 0.427 4.953 4.527 -0.001 0.000 0.355 257 F C 0.553 176.336 175.800 -0.028 0.000 1.121 257 F CA -0.536 57.455 58.000 -0.016 0.000 1.112 257 F CB 1.168 40.160 39.000 -0.013 0.000 1.126 257 F HN 0.279 nan 8.300 nan 0.000 0.481 258 I N 4.235 124.860 120.570 0.092 0.000 2.412 258 I HA 0.196 4.365 4.170 -0.002 0.000 0.279 258 I C 0.024 176.149 176.117 0.013 0.000 1.063 258 I CA -0.688 60.618 61.300 0.011 0.000 1.193 258 I CB 0.820 38.750 38.000 -0.116 0.000 1.370 258 I HN 0.484 nan 8.210 nan 0.000 0.479 259 K N 4.743 125.161 120.400 0.030 0.000 2.379 259 K HA 0.134 4.453 4.320 -0.002 0.000 0.284 259 K C -0.182 176.407 176.600 -0.018 0.000 1.044 259 K CA 0.258 56.549 56.287 0.006 0.000 0.974 259 K CB 0.579 33.081 32.500 0.004 0.000 0.962 259 K HN 0.392 nan 8.250 nan 0.000 0.474 260 E N 3.908 124.087 120.200 -0.034 0.000 2.738 260 E HA 0.130 4.479 4.350 -0.002 0.000 0.347 260 E C -0.813 175.759 176.600 -0.048 0.000 1.077 260 E CA -0.273 56.099 56.400 -0.047 0.000 0.755 260 E CB -0.014 29.636 29.700 -0.083 0.000 1.576 260 E HN 0.563 nan 8.360 nan 0.000 0.379 261 N N 1.264 119.944 118.700 -0.033 0.000 2.571 261 N HA -0.081 4.658 4.740 -0.002 0.000 0.189 261 N C 1.175 176.668 175.510 -0.027 0.000 1.154 261 N CA 1.177 54.209 53.050 -0.030 0.000 0.907 261 N CB 0.351 38.823 38.487 -0.024 0.000 0.977 261 N HN 0.614 nan 8.380 nan 0.000 0.449 262 T N -2.103 112.434 114.554 -0.028 0.000 3.054 262 T HA 0.131 4.480 4.350 -0.002 0.000 0.259 262 T C 0.955 175.643 174.700 -0.020 0.000 1.092 262 T CA -0.090 62.000 62.100 -0.018 0.000 1.121 262 T CB 0.027 68.891 68.868 -0.008 0.000 0.912 262 T HN -0.007 nan 8.240 nan 0.000 0.489 263 L N 2.506 123.699 121.223 -0.050 0.000 2.455 263 L HA 0.240 4.579 4.340 -0.002 0.000 0.272 263 L C -1.289 175.567 176.870 -0.023 0.000 1.174 263 L CA -1.709 53.092 54.840 -0.065 0.000 0.869 263 L CB 0.877 42.831 42.059 -0.176 0.000 1.130 263 L HN 0.076 nan 8.230 nan 0.000 0.474 264 P HA -0.029 nan 4.420 nan 0.000 0.222 264 P C 0.213 177.522 177.300 0.015 0.000 1.153 264 P CA 0.691 63.803 63.100 0.020 0.000 0.798 264 P CB 0.152 31.878 31.700 0.045 0.000 0.796 265 T N -3.989 110.588 114.554 0.038 0.000 2.887 265 T HA 0.588 4.937 4.350 -0.002 0.000 0.288 265 T C -0.400 174.283 174.700 -0.028 0.000 1.021 265 T CA -0.590 61.506 62.100 -0.006 0.000 1.000 265 T CB 1.506 70.379 68.868 0.008 0.000 1.034 265 T HN -0.305 nan 8.240 nan 0.000 0.467 266 T N 2.404 116.882 114.554 -0.126 0.000 2.855 266 T HA 0.465 4.814 4.350 -0.002 0.000 0.281 266 T C -0.785 173.765 174.700 -0.250 0.000 1.007 266 T CA -0.671 61.389 62.100 -0.066 0.000 1.009 266 T CB 0.551 69.396 68.868 -0.038 0.000 0.983 266 T HN 0.658 nan 8.240 nan 0.000 0.455 267 H N 2.475 121.511 119.070 -0.057 0.000 2.547 267 H HA 0.506 5.061 4.556 -0.001 0.000 0.342 267 H C -0.921 174.383 175.328 -0.040 0.000 1.048 267 H CA -0.602 55.417 56.048 -0.049 0.000 1.204 267 H CB 1.528 31.338 29.762 0.081 0.000 1.493 267 H HN 0.330 nan 8.280 nan 0.000 0.511 268 I N 2.138 122.698 120.570 -0.017 0.000 2.498 268 I HA 0.460 4.629 4.170 -0.002 0.000 0.290 268 I C -0.228 175.942 176.117 0.087 0.000 1.032 268 I CA -0.517 60.795 61.300 0.020 0.000 1.073 268 I CB 2.075 40.075 38.000 0.000 0.000 1.251 268 I HN 0.595 nan 8.210 nan 0.000 0.426 269 A N 7.113 129.998 122.820 0.108 0.000 2.330 269 A HA 0.906 5.225 4.320 -0.002 0.000 0.313 269 A C -0.796 176.945 177.584 0.260 0.000 1.124 269 A CA -0.412 51.759 52.037 0.224 0.000 0.774 269 A CB 0.704 19.686 19.000 -0.030 0.000 1.198 269 A HN 0.655 nan 8.150 nan 0.000 0.465 270 I N 2.067 122.872 120.570 0.393 0.000 2.406 270 I HA 0.636 4.805 4.170 -0.002 0.000 0.290 270 I C 0.315 176.721 176.117 0.481 0.000 0.999 270 I CA -0.254 61.262 61.300 0.360 0.000 1.124 270 I CB 1.975 40.159 38.000 0.306 0.000 1.289 270 I HN 0.758 nan 8.210 nan 0.000 0.441 271 A N 6.691 129.773 122.820 0.437 0.000 2.515 271 A HA 0.980 5.299 4.320 -0.002 0.000 0.296 271 A C -1.407 176.419 177.584 0.402 0.000 1.094 271 A CA -0.461 51.846 52.037 0.451 0.000 0.718 271 A CB 1.723 21.059 19.000 0.560 0.000 1.307 271 A HN 0.544 nan 8.150 nan 0.000 0.408 272 L N -0.102 121.265 121.223 0.240 0.000 2.376 272 L HA 0.505 4.845 4.340 -0.002 0.000 0.258 272 L C 0.126 176.808 176.870 -0.312 0.000 1.013 272 L CA -0.524 54.203 54.840 -0.187 0.000 0.822 272 L CB 1.936 43.821 42.059 -0.290 0.000 1.388 272 L HN 0.902 nan 8.230 nan 0.000 0.413 273 E N 0.096 119.675 120.200 -1.034 0.000 2.465 273 E HA 0.319 4.668 4.350 -0.002 0.000 0.260 273 E C 0.159 176.662 176.600 -0.162 0.000 0.980 273 E CA 0.539 56.645 56.400 -0.490 0.000 0.927 273 E CB 0.666 30.029 29.700 -0.562 0.000 0.934 273 E HN 0.660 nan 8.360 nan 0.000 0.459 274 G N 3.038 111.895 108.800 0.095 0.000 2.945 274 G HA2 0.392 4.351 3.960 -0.002 0.000 0.156 274 G HA3 0.392 4.351 3.960 -0.002 0.000 0.156 274 G C -0.836 174.162 174.900 0.163 0.000 1.375 274 G CA -0.410 44.792 45.100 0.170 0.000 1.039 274 G HN 0.527 nan 8.290 nan 0.000 0.586 275 V N 0.020 120.046 119.914 0.187 0.000 2.769 275 V HA 0.618 4.737 4.120 -0.002 0.000 0.312 275 V C 0.357 176.504 176.094 0.087 0.000 1.061 275 V CA -0.285 62.118 62.300 0.172 0.000 0.931 275 V CB 1.957 33.905 31.823 0.207 0.000 1.010 275 V HN 1.070 nan 8.190 nan 0.000 0.433 276 S N 3.365 119.111 115.700 0.077 0.000 2.707 276 S HA 0.293 4.762 4.470 -0.002 0.000 0.276 276 S C 0.591 175.154 174.600 -0.062 0.000 1.179 276 S CA -0.293 57.888 58.200 -0.031 0.000 0.992 276 S CB 0.691 63.928 63.200 0.061 0.000 1.030 276 S HN 0.746 nan 8.310 nan 0.000 0.554 277 W N 0.790 122.037 121.300 -0.088 0.000 2.325 277 W HA -0.119 4.541 4.660 -0.001 0.000 0.299 277 W C 2.655 178.912 176.519 -0.436 0.000 1.215 277 W CA 1.138 58.250 57.345 -0.389 0.000 1.244 277 W CB -0.342 28.968 29.460 -0.249 0.000 1.140 277 W HN 0.874 nan 8.180 nan 0.000 0.523 278 S N -0.772 114.960 115.700 0.053 0.000 2.556 278 S HA 0.469 4.938 4.470 -0.002 0.000 0.216 278 S C 0.913 175.543 174.600 0.050 0.000 0.970 278 S CA -0.092 58.124 58.200 0.027 0.000 0.912 278 S CB -0.489 62.748 63.200 0.062 0.000 0.790 278 S HN 0.116 nan 8.310 nan 0.000 0.504 279 A N 3.150 126.014 122.820 0.073 0.000 2.565 279 A HA 0.358 4.677 4.320 -0.002 0.000 0.237 279 A C -0.948 176.712 177.584 0.128 0.000 1.053 279 A CA -0.845 51.259 52.037 0.111 0.000 0.755 279 A CB -0.162 18.929 19.000 0.152 0.000 0.980 279 A HN 0.307 nan 8.150 nan 0.000 0.506 280 P HA -0.118 nan 4.420 nan 0.000 0.218 280 P C 0.492 177.887 177.300 0.157 0.000 1.149 280 P CA 1.509 64.686 63.100 0.127 0.000 0.817 280 P CB 0.059 31.810 31.700 0.084 0.000 0.785 281 D N -2.168 118.321 120.400 0.148 0.000 2.325 281 D HA -0.106 4.533 4.640 -0.002 0.000 0.225 281 D C 1.568 177.888 176.300 0.034 0.000 1.096 281 D CA -0.387 53.692 54.000 0.132 0.000 0.844 281 D CB -1.122 39.827 40.800 0.247 0.000 0.925 281 D HN 0.169 nan 8.370 nan 0.000 0.513 282 Y N 1.432 121.676 120.300 -0.094 0.000 2.040 282 Y HA -0.296 4.253 4.550 -0.001 0.000 0.275 282 Y C 1.458 177.130 175.900 -0.379 0.000 1.171 282 Y CA 1.883 59.815 58.100 -0.279 0.000 1.123 282 Y CB -0.586 37.609 38.460 -0.442 0.000 0.963 282 Y HN -0.105 nan 8.280 nan 0.000 0.493 283 F N -1.049 118.819 119.950 -0.136 0.000 2.234 283 F HA -0.165 4.361 4.527 -0.002 0.000 0.299 283 F C 2.407 178.021 175.800 -0.310 0.000 1.087 283 F CA 1.282 59.135 58.000 -0.244 0.000 1.340 283 F CB -1.064 37.909 39.000 -0.046 0.000 1.031 283 F HN -0.085 nan 8.300 nan 0.000 0.500 284 V N -0.082 119.738 119.914 -0.157 0.000 2.427 284 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 284 V C 2.567 178.229 176.094 -0.720 0.000 1.051 284 V CA 1.657 63.765 62.300 -0.320 0.000 1.048 284 V CB -1.239 30.437 31.823 -0.245 0.000 0.666 284 V HN 0.360 nan 8.190 nan 0.000 0.456 285 A N -0.205 122.021 122.820 -0.991 0.000 1.902 285 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 285 A C 2.202 179.447 177.584 -0.564 0.000 1.181 285 A CA 1.659 52.894 52.037 -1.335 0.000 0.623 285 A CB -0.482 18.027 19.000 -0.818 0.000 0.818 285 A HN 0.489 nan 8.150 nan 0.000 0.443 286 L N -0.912 120.039 121.223 -0.453 0.000 2.093 286 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 286 L C 3.096 179.874 176.870 -0.154 0.000 1.085 286 L CA 1.004 55.683 54.840 -0.268 0.000 0.755 286 L CB -0.641 41.225 42.059 -0.321 0.000 0.904 286 L HN 0.460 nan 8.230 nan 0.000 0.435 287 A N -0.163 122.552 122.820 -0.175 0.000 1.933 287 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 287 A C 2.332 179.873 177.584 -0.071 0.000 1.175 287 A CA 2.297 54.272 52.037 -0.104 0.000 0.628 287 A CB -0.806 18.130 19.000 -0.106 0.000 0.814 287 A HN 0.394 nan 8.150 nan 0.000 0.444 288 T N -0.574 113.899 114.554 -0.134 0.000 2.904 288 T HA -0.136 4.213 4.350 -0.002 0.000 0.267 288 T C 2.023 176.851 174.700 0.212 0.000 1.059 288 T CA 1.315 63.422 62.100 0.012 0.000 1.137 288 T CB -0.195 68.591 68.868 -0.138 0.000 0.879 288 T HN 0.630 nan 8.240 nan 0.000 0.467 289 Q N 0.867 120.777 119.800 0.182 0.000 2.084 289 Q HA -0.105 4.234 4.340 -0.002 0.000 0.202 289 Q C 2.498 178.515 176.000 0.028 0.000 0.978 289 Q CA 1.554 57.375 55.803 0.030 0.000 0.844 289 Q CB -0.286 28.366 28.738 -0.143 0.000 0.898 289 Q HN 0.546 nan 8.270 nan 0.000 0.426 290 A N 0.543 123.377 122.820 0.023 0.000 2.015 290 A HA -0.118 4.201 4.320 -0.002 0.000 0.219 290 A C 1.950 179.574 177.584 0.066 0.000 1.163 290 A CA 0.884 52.943 52.037 0.036 0.000 0.646 290 A CB -0.491 18.518 19.000 0.015 0.000 0.806 290 A HN 0.474 nan 8.150 nan 0.000 0.448 291 I N -0.613 120.005 120.570 0.080 0.000 2.315 291 I HA -0.189 3.981 4.170 -0.002 0.000 0.248 291 I C 2.206 178.401 176.117 0.130 0.000 1.117 291 I CA 0.951 62.308 61.300 0.096 0.000 1.404 291 I CB 0.007 38.065 38.000 0.098 0.000 1.071 291 I HN 0.180 nan 8.210 nan 0.000 0.419 292 V N 0.229 120.243 119.914 0.167 0.000 2.346 292 V HA 0.106 4.225 4.120 -0.002 0.000 0.244 292 V C 1.461 177.667 176.094 0.187 0.000 1.037 292 V CA 1.098 63.507 62.300 0.181 0.000 1.029 292 V CB -1.301 30.670 31.823 0.245 0.000 0.663 292 V HN 0.664 nan 8.190 nan 0.000 0.454 293 G N 0.545 109.444 108.800 0.165 0.000 2.601 293 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.252 293 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.252 293 G C -0.443 174.645 174.900 0.314 0.000 1.294 293 G CA 0.312 45.526 45.100 0.190 0.000 0.912 293 G HN 0.608 nan 8.290 nan 0.000 0.574 294 N N -1.666 117.185 118.700 0.253 0.000 2.577 294 N HA 0.746 5.485 4.740 -0.002 0.000 0.285 294 N C -1.066 174.420 175.510 -0.041 0.000 1.309 294 N CA -0.261 52.892 53.050 0.172 0.000 0.798 294 N CB 2.184 40.730 38.487 0.097 0.000 1.463 294 N HN 0.962 nan 8.380 nan 0.000 0.518 295 W N 0.563 121.469 121.300 -0.656 0.000 3.479 295 W HA 0.375 5.034 4.660 -0.001 0.000 0.304 295 W C -2.336 173.909 176.519 -0.458 0.000 1.243 295 W CA -0.412 56.536 57.345 -0.662 0.000 1.202 295 W CB 1.318 30.102 29.460 -1.126 0.000 1.346 295 W HN 0.341 nan 8.180 nan 0.000 0.539 296 D N 4.799 124.438 120.400 -1.269 0.000 2.863 296 D HA 0.210 4.849 4.640 -0.002 0.000 0.245 296 D C 0.787 176.106 176.300 -1.635 0.000 1.211 296 D CA -0.461 52.827 54.000 -1.186 0.000 0.888 296 D CB 2.204 42.672 40.800 -0.553 0.000 1.483 296 D HN 0.726 nan 8.370 nan 0.000 0.533 297 R N 2.649 122.219 120.500 -1.550 0.000 2.133 297 R HA -0.224 4.115 4.340 -0.002 0.000 0.247 297 R C 1.536 177.579 176.300 -0.428 0.000 1.151 297 R CA 2.333 57.889 56.100 -0.908 0.000 0.971 297 R CB 0.083 30.158 30.300 -0.376 0.000 0.866 297 R HN 0.475 nan 8.270 nan 0.000 0.447 298 A N 0.162 122.760 122.820 -0.369 0.000 1.887 298 A HA 0.044 4.363 4.320 -0.002 0.000 0.212 298 A C 1.902 179.368 177.584 -0.197 0.000 1.198 298 A CA 0.454 52.366 52.037 -0.208 0.000 0.628 298 A CB 0.024 18.933 19.000 -0.152 0.000 0.847 298 A HN 0.208 nan 8.150 nan 0.000 0.449 299 I N -0.792 119.628 120.570 -0.250 0.000 2.617 299 I HA 0.142 4.311 4.170 -0.002 0.000 0.256 299 I C 1.659 177.670 176.117 -0.177 0.000 1.167 299 I CA 1.412 62.600 61.300 -0.186 0.000 1.469 299 I CB -1.807 36.090 38.000 -0.171 0.000 1.098 299 I HN 0.528 nan 8.210 nan 0.000 0.436 300 G N 1.412 110.036 108.800 -0.295 0.000 2.475 300 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.223 300 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.223 300 G C 0.656 175.503 174.900 -0.089 0.000 1.201 300 G CA 0.493 45.516 45.100 -0.129 0.000 0.962 300 G HN 0.267 nan 8.290 nan 0.000 0.586 301 T N -2.295 112.298 114.554 0.065 0.000 3.001 301 T HA 0.489 4.838 4.350 -0.002 0.000 0.251 301 T C 2.369 177.094 174.700 0.040 0.000 1.040 301 T CA 1.668 63.821 62.100 0.088 0.000 0.985 301 T CB 0.588 69.549 68.868 0.156 0.000 1.011 301 T HN 2.824 nan 8.240 nan 0.000 0.509 302 G N 0.774 109.585 108.800 0.018 0.000 2.143 302 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.248 302 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.248 302 G C 0.076 174.993 174.900 0.029 0.000 0.991 302 G CA 0.267 45.375 45.100 0.013 0.000 0.689 302 G HN 0.791 nan 8.290 nan 0.000 0.522 303 T N -0.416 114.163 114.554 0.041 0.000 2.900 303 T HA 0.439 4.788 4.350 -0.002 0.000 0.295 303 T C 1.094 175.819 174.700 0.043 0.000 1.044 303 T CA -0.022 62.105 62.100 0.045 0.000 0.995 303 T CB 1.646 70.550 68.868 0.059 0.000 1.072 303 T HN 0.149 nan 8.240 nan 0.000 0.473 304 N N 1.272 119.993 118.700 0.036 0.000 2.188 304 N HA -0.064 4.675 4.740 -0.002 0.000 0.184 304 N C -0.035 175.498 175.510 0.038 0.000 1.018 304 N CA 0.731 53.800 53.050 0.032 0.000 0.858 304 N CB 0.265 38.768 38.487 0.026 0.000 0.989 304 N HN 0.371 nan 8.380 nan 0.000 0.426 305 S N 1.749 117.474 115.700 0.041 0.000 2.640 305 S HA 0.450 4.919 4.470 -0.002 0.000 0.320 305 S C -2.565 172.067 174.600 0.054 0.000 1.097 305 S CA -0.989 57.236 58.200 0.043 0.000 1.092 305 S CB 2.116 65.337 63.200 0.035 0.000 0.988 305 S HN 0.166 nan 8.310 nan 0.000 0.470 306 P HA 0.213 nan 4.420 nan 0.000 0.271 306 P C 0.005 177.338 177.300 0.055 0.000 1.216 306 P CA -0.416 62.729 63.100 0.075 0.000 0.776 306 P CB 0.517 32.267 31.700 0.083 0.000 0.881 307 S N 2.935 118.674 115.700 0.065 0.000 2.608 307 S HA 0.214 4.683 4.470 -0.002 0.000 0.261 307 S C -1.665 172.941 174.600 0.010 0.000 1.314 307 S CA -0.775 57.452 58.200 0.045 0.000 0.992 307 S CB -0.130 63.109 63.200 0.065 0.000 0.935 307 S HN 0.231 nan 8.310 nan 0.000 0.564 308 P HA -0.028 nan 4.420 nan 0.000 0.220 308 P C 1.542 178.797 177.300 -0.075 0.000 1.148 308 P CA 0.328 63.408 63.100 -0.034 0.000 0.803 308 P CB -0.029 31.655 31.700 -0.027 0.000 0.782 309 L N -0.068 121.105 121.223 -0.083 0.000 2.027 309 L HA -0.023 4.316 4.340 -0.002 0.000 0.206 309 L C 2.197 178.963 176.870 -0.173 0.000 1.074 309 L CA 2.077 56.823 54.840 -0.156 0.000 0.745 309 L CB -1.599 40.332 42.059 -0.213 0.000 0.898 309 L HN -0.116 nan 8.230 nan 0.000 0.433 310 A N -0.882 121.887 122.820 -0.085 0.000 1.902 310 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 310 A C 2.281 179.650 177.584 -0.357 0.000 1.181 310 A CA 2.033 53.907 52.037 -0.270 0.000 0.623 310 A CB -1.168 17.825 19.000 -0.011 0.000 0.818 310 A HN 0.332 nan 8.150 nan 0.000 0.443 311 V N -0.177 119.644 119.914 -0.155 0.000 2.261 311 V HA -0.266 3.853 4.120 -0.002 0.000 0.246 311 V C 3.089 179.090 176.094 -0.156 0.000 1.047 311 V CA 2.045 64.282 62.300 -0.106 0.000 1.015 311 V CB -1.247 30.547 31.823 -0.049 0.000 0.642 311 V HN 0.628 nan 8.190 nan 0.000 0.446 312 A N -0.059 122.658 122.820 -0.173 0.000 1.908 312 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 312 A C 2.436 179.871 177.584 -0.248 0.000 1.181 312 A CA 2.292 54.226 52.037 -0.171 0.000 0.627 312 A CB -0.901 18.004 19.000 -0.158 0.000 0.818 312 A HN 0.609 nan 8.150 nan 0.000 0.445 313 A N 0.196 122.758 122.820 -0.431 0.000 1.908 313 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 313 A C 2.479 179.729 177.584 -0.557 0.000 1.181 313 A CA 2.538 54.162 52.037 -0.688 0.000 0.627 313 A CB -0.913 17.268 19.000 -1.365 0.000 0.818 313 A HN 1.122 nan 8.150 nan 0.000 0.445 314 S N -0.988 114.479 115.700 -0.388 0.000 2.527 314 S HA 0.066 4.535 4.470 -0.002 0.000 0.222 314 S C 0.900 175.527 174.600 0.046 0.000 0.985 314 S CA -0.025 58.210 58.200 0.059 0.000 0.921 314 S CB -0.238 63.093 63.200 0.220 0.000 0.772 314 S HN 0.661 nan 8.310 nan 0.000 0.529 315 Q N 2.235 122.016 119.800 -0.032 0.000 2.382 315 Q HA 0.207 4.546 4.340 -0.002 0.000 0.229 315 Q C -0.170 175.837 176.000 0.011 0.000 1.006 315 Q CA -0.250 55.550 55.803 -0.005 0.000 0.916 315 Q CB 0.188 28.910 28.738 -0.027 0.000 1.235 315 Q HN 0.663 nan 8.270 nan 0.000 0.512 316 N N 0.153 118.864 118.700 0.017 0.000 2.725 316 N HA -0.304 4.435 4.740 -0.002 0.000 0.280 316 N C 0.441 175.976 175.510 0.042 0.000 1.017 316 N CA 0.880 53.944 53.050 0.023 0.000 0.813 316 N CB -1.570 36.923 38.487 0.011 0.000 0.931 316 N HN 1.034 nan 8.380 nan 0.000 0.570 317 G N -0.919 107.916 108.800 0.059 0.000 2.241 317 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.244 317 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.244 317 G C 0.042 175.028 174.900 0.144 0.000 0.998 317 G CA 1.087 46.235 45.100 0.080 0.000 0.621 317 G HN 2.475 nan 8.290 nan 0.000 0.519 318 S N -2.395 113.393 115.700 0.147 0.000 2.922 318 S HA -0.039 4.430 4.470 -0.002 0.000 0.854 318 S C 0.344 175.032 174.600 0.146 0.000 0.921 318 S CA 0.439 58.757 58.200 0.197 0.000 1.418 318 S CB -1.091 62.317 63.200 0.346 0.000 1.015 318 S HN 1.309 nan 8.310 nan 0.000 0.230 319 L N 1.428 122.608 121.223 -0.072 0.000 2.554 319 L HA 0.664 5.003 4.340 -0.002 0.000 0.225 319 L C 1.184 177.645 176.870 -0.682 0.000 1.104 319 L CA 0.797 55.504 54.840 -0.222 0.000 0.866 319 L CB -0.162 41.781 42.059 -0.193 0.000 1.047 319 L HN 1.144 nan 8.230 nan 0.000 0.468 320 A N -1.059 121.323 122.820 -0.731 0.000 2.511 320 A HA 0.397 4.716 4.320 -0.002 0.000 0.293 320 A C -0.494 177.070 177.584 -0.034 0.000 1.098 320 A CA -0.545 51.071 52.037 -0.702 0.000 0.643 320 A CB 0.504 19.401 19.000 -0.172 0.000 1.302 320 A HN -0.098 nan 8.150 nan 0.000 0.446 321 N N 0.015 118.748 118.700 0.055 0.000 2.402 321 N HA 0.177 4.916 4.740 -0.002 0.000 0.174 321 N C 0.302 175.740 175.510 -0.119 0.000 1.027 321 N CA 1.428 54.499 53.050 0.034 0.000 0.891 321 N CB 0.283 38.776 38.487 0.010 0.000 1.016 321 N HN 1.159 nan 8.380 nan 0.000 0.439 322 S N -1.216 114.495 115.700 0.018 0.000 2.633 322 S HA 0.493 4.963 4.470 -0.002 0.000 0.271 322 S C -1.849 172.835 174.600 0.140 0.000 1.112 322 S CA -1.065 57.120 58.200 -0.025 0.000 0.828 322 S CB 0.808 63.914 63.200 -0.157 0.000 1.086 322 S HN 0.195 nan 8.310 nan 0.000 0.461 323 Y N -0.550 119.880 120.300 0.217 0.000 2.571 323 Y HA 0.865 5.414 4.550 -0.002 0.000 0.341 323 Y C -0.943 175.063 175.900 0.177 0.000 1.076 323 Y CA -1.505 56.671 58.100 0.126 0.000 1.029 323 Y CB 1.571 40.085 38.460 0.090 0.000 1.308 323 Y HN 1.035 nan 8.280 nan 0.000 0.461 324 M N 3.054 122.943 119.600 0.483 0.000 2.224 324 M HA 0.550 5.029 4.480 -0.002 0.000 0.281 324 M C -1.675 174.878 176.300 0.423 0.000 1.025 324 M CA -0.331 55.227 55.300 0.430 0.000 0.954 324 M CB 1.958 34.819 32.600 0.435 0.000 1.639 324 M HN 0.838 nan 8.290 nan 0.000 0.461 325 S N 4.488 120.349 115.700 0.267 0.000 2.565 325 S HA 0.688 5.158 4.470 -0.002 0.000 0.274 325 S C -0.858 173.767 174.600 0.042 0.000 1.309 325 S CA -0.344 57.874 58.200 0.031 0.000 1.043 325 S CB 0.414 63.565 63.200 -0.081 0.000 0.939 325 S HN 0.512 nan 8.310 nan 0.000 0.504 326 F N -0.453 119.382 119.950 -0.192 0.000 2.613 326 F HA 0.827 5.353 4.527 -0.002 0.000 0.310 326 F C -0.500 175.095 175.800 -0.341 0.000 1.085 326 F CA -1.009 56.875 58.000 -0.194 0.000 0.945 326 F CB 1.537 40.486 39.000 -0.085 0.000 1.298 326 F HN 0.405 nan 8.300 nan 0.000 0.455 327 S N 1.333 117.018 115.700 -0.025 0.000 2.750 327 S HA 0.617 5.087 4.470 -0.002 0.000 0.276 327 S C -1.473 173.144 174.600 0.028 0.000 1.165 327 S CA -0.282 57.898 58.200 -0.033 0.000 1.047 327 S CB 1.002 64.151 63.200 -0.084 0.000 1.056 327 S HN 0.871 nan 8.310 nan 0.000 0.481 328 T N 3.814 118.406 114.554 0.063 0.000 2.794 328 T HA 0.624 4.973 4.350 -0.002 0.000 0.280 328 T C -0.479 173.980 174.700 -0.402 0.000 0.987 328 T CA -0.493 61.511 62.100 -0.161 0.000 0.993 328 T CB 1.584 70.391 68.868 -0.103 0.000 0.939 328 T HN 0.473 nan 8.240 nan 0.000 0.449 329 S N 1.582 116.804 115.700 -0.797 0.000 2.536 329 S HA 0.767 5.236 4.470 -0.002 0.000 0.298 329 S C -1.416 172.266 174.600 -1.530 0.000 1.083 329 S CA -0.660 56.861 58.200 -1.132 0.000 0.995 329 S CB 0.801 63.179 63.200 -1.370 0.000 1.058 329 S HN 0.567 nan 8.310 nan 0.000 0.488 330 Y N -0.231 119.713 120.300 -0.593 0.000 2.634 330 Y HA 0.589 5.138 4.550 -0.002 0.000 0.340 330 Y C 1.101 176.953 175.900 -0.080 0.000 1.058 330 Y CA -1.053 56.933 58.100 -0.189 0.000 1.081 330 Y CB 0.717 39.172 38.460 -0.008 0.000 1.295 330 Y HN 0.687 nan 8.280 nan 0.000 0.487 331 A N 0.175 123.282 122.820 0.478 0.000 1.978 331 A HA -0.174 4.145 4.320 -0.002 0.000 0.220 331 A C 0.940 178.657 177.584 0.220 0.000 1.170 331 A CA 2.356 54.636 52.037 0.405 0.000 0.636 331 A CB -0.652 18.534 19.000 0.311 0.000 0.810 331 A HN 0.781 nan 8.150 nan 0.000 0.448 332 D N -2.675 117.837 120.400 0.187 0.000 2.513 332 D HA 0.373 5.013 4.640 -0.002 0.000 0.222 332 D C 0.204 176.596 176.300 0.152 0.000 1.210 332 D CA 0.565 54.648 54.000 0.138 0.000 0.825 332 D CB -0.001 40.859 40.800 0.101 0.000 1.037 332 D HN 0.186 nan 8.370 nan 0.000 0.506 333 S N -1.705 114.112 115.700 0.195 0.000 2.655 333 S HA 0.736 5.205 4.470 -0.002 0.000 0.266 333 S C -1.419 173.337 174.600 0.260 0.000 1.149 333 S CA -0.222 58.131 58.200 0.256 0.000 0.818 333 S CB 1.217 64.608 63.200 0.319 0.000 1.130 333 S HN 0.503 nan 8.310 nan 0.000 0.476 334 G N 0.505 109.493 108.800 0.313 0.000 2.632 334 G HA2 0.595 4.554 3.960 -0.002 0.000 0.292 334 G HA3 0.595 4.554 3.960 -0.002 0.000 0.292 334 G C -2.352 172.741 174.900 0.322 0.000 1.465 334 G CA -0.610 44.614 45.100 0.208 0.000 0.824 334 G HN 0.743 nan 8.290 nan 0.000 0.509 335 L N -0.069 121.333 121.223 0.297 0.000 2.386 335 L HA 0.732 5.071 4.340 -0.002 0.000 0.271 335 L C -1.264 175.846 176.870 0.400 0.000 0.993 335 L CA -0.682 54.395 54.840 0.396 0.000 0.819 335 L CB 2.754 45.066 42.059 0.421 0.000 1.294 335 L HN 0.686 nan 8.230 nan 0.000 0.414 336 W N 2.951 124.293 121.300 0.069 0.000 2.957 336 W HA 0.699 5.358 4.660 -0.002 0.000 0.336 336 W C -0.195 176.053 176.519 -0.452 0.000 1.087 336 W CA -0.015 57.215 57.345 -0.192 0.000 1.235 336 W CB 2.068 31.497 29.460 -0.052 0.000 1.399 336 W HN 0.635 nan 8.180 nan 0.000 0.480 337 G N 3.229 111.268 108.800 -1.268 0.000 2.393 337 G HA2 0.434 4.393 3.960 -0.002 0.000 0.264 337 G HA3 0.434 4.393 3.960 -0.002 0.000 0.264 337 G C -2.097 172.295 174.900 -0.845 0.000 1.221 337 G CA -0.987 43.603 45.100 -0.849 0.000 0.912 337 G HN 0.507 nan 8.290 nan 0.000 0.483 338 M N 0.200 119.808 119.600 0.013 0.000 2.327 338 M HA 0.736 5.216 4.480 -0.002 0.000 0.298 338 M C -1.988 174.703 176.300 0.652 0.000 1.065 338 M CA -1.065 54.408 55.300 0.288 0.000 0.916 338 M CB 1.918 34.590 32.600 0.120 0.000 1.630 338 M HN 0.662 nan 8.290 nan 0.000 0.442 339 Y N 5.712 126.342 120.300 0.550 0.000 2.331 339 Y HA 0.790 5.339 4.550 -0.001 0.000 0.338 339 Y C -1.590 174.468 175.900 0.264 0.000 0.992 339 Y CA -1.230 57.109 58.100 0.398 0.000 1.121 339 Y CB 0.810 39.553 38.460 0.473 0.000 1.184 339 Y HN 0.693 nan 8.280 nan 0.000 0.469 340 I N 6.599 126.956 120.570 -0.354 0.000 2.509 340 I HA 0.517 4.686 4.170 -0.002 0.000 0.293 340 I C -1.139 174.650 176.117 -0.545 0.000 1.020 340 I CA -1.214 59.894 61.300 -0.320 0.000 1.088 340 I CB 2.033 39.959 38.000 -0.123 0.000 1.267 340 I HN 0.290 nan 8.210 nan 0.000 0.430 341 V N 3.961 123.630 119.914 -0.409 0.000 2.444 341 V HA 0.547 4.666 4.120 -0.002 0.000 0.294 341 V C 0.081 176.044 176.094 -0.218 0.000 1.022 341 V CA -0.391 61.650 62.300 -0.431 0.000 0.850 341 V CB 1.841 33.441 31.823 -0.371 0.000 0.992 341 V HN 0.929 nan 8.190 nan 0.000 0.426 342 T N -0.137 114.304 114.554 -0.188 0.000 2.926 342 T HA 0.475 4.824 4.350 -0.002 0.000 0.289 342 T C -0.721 174.034 174.700 0.091 0.000 1.054 342 T CA -0.752 61.361 62.100 0.022 0.000 1.015 342 T CB 2.107 70.999 68.868 0.039 0.000 1.167 342 T HN 0.540 nan 8.240 nan 0.000 0.526 343 D N 0.605 121.196 120.400 0.318 0.000 2.325 343 D HA 0.188 4.827 4.640 -0.002 0.000 0.251 343 D C 0.983 177.278 176.300 -0.008 0.000 1.196 343 D CA -0.138 53.886 54.000 0.039 0.000 0.866 343 D CB 1.288 41.975 40.800 -0.189 0.000 1.101 343 D HN 0.535 nan 8.370 nan 0.000 0.476 344 S N 3.586 119.273 115.700 -0.022 0.000 2.420 344 S HA -0.149 4.320 4.470 -0.002 0.000 0.237 344 S C 1.357 175.933 174.600 -0.040 0.000 1.023 344 S CA 0.925 59.110 58.200 -0.026 0.000 0.991 344 S CB 0.078 63.262 63.200 -0.026 0.000 0.792 344 S HN 0.590 nan 8.310 nan 0.000 0.488 345 N N 0.102 118.765 118.700 -0.063 0.000 2.414 345 N HA 0.094 4.833 4.740 -0.002 0.000 0.177 345 N C 1.405 176.855 175.510 -0.099 0.000 1.062 345 N CA 0.474 53.483 53.050 -0.069 0.000 0.890 345 N CB -0.018 38.432 38.487 -0.061 0.000 1.070 345 N HN 0.212 nan 8.380 nan 0.000 0.454 346 E N 0.072 120.163 120.200 -0.180 0.000 2.364 346 E HA 0.131 4.480 4.350 -0.002 0.000 0.196 346 E C -0.347 176.099 176.600 -0.257 0.000 0.990 346 E CA 0.425 56.666 56.400 -0.265 0.000 0.886 346 E CB 0.208 29.662 29.700 -0.411 0.000 0.866 346 E HN 0.443 nan 8.360 nan 0.000 0.493 347 H N -0.412 118.645 119.070 -0.022 0.000 2.457 347 H HA 0.340 4.895 4.556 -0.002 0.000 0.335 347 H C -0.438 174.868 175.328 -0.037 0.000 1.115 347 H CA -0.955 55.078 56.048 -0.024 0.000 1.219 347 H CB 0.993 30.743 29.762 -0.020 0.000 1.471 347 H HN -0.143 nan 8.280 nan 0.000 0.491 348 N N 3.205 121.966 118.700 0.102 0.000 2.521 348 N HA -0.002 4.738 4.740 -0.002 0.000 0.236 348 N C 0.708 176.213 175.510 -0.009 0.000 1.067 348 N CA -0.070 52.990 53.050 0.018 0.000 0.939 348 N CB 0.573 39.059 38.487 -0.003 0.000 1.201 348 N HN 0.431 nan 8.380 nan 0.000 0.511 349 V N 3.982 123.884 119.914 -0.021 0.000 2.313 349 V HA -0.298 3.822 4.120 -0.002 0.000 0.253 349 V C 2.653 178.697 176.094 -0.083 0.000 1.070 349 V CA 1.656 63.925 62.300 -0.051 0.000 1.057 349 V CB -0.564 31.232 31.823 -0.044 0.000 0.653 349 V HN 0.687 nan 8.190 nan 0.000 0.450 350 R N -0.292 120.145 120.500 -0.106 0.000 2.119 350 R HA -0.197 4.142 4.340 -0.002 0.000 0.246 350 R C 2.201 178.448 176.300 -0.088 0.000 1.146 350 R CA 1.890 57.902 56.100 -0.146 0.000 0.962 350 R CB -0.502 29.691 30.300 -0.178 0.000 0.863 350 R HN 0.523 nan 8.270 nan 0.000 0.442 351 L N -0.089 121.093 121.223 -0.068 0.000 2.093 351 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 351 L C 2.495 179.308 176.870 -0.095 0.000 1.085 351 L CA 0.753 55.556 54.840 -0.061 0.000 0.755 351 L CB -0.425 41.607 42.059 -0.046 0.000 0.904 351 L HN 0.193 nan 8.230 nan 0.000 0.435 352 I N -0.807 119.693 120.570 -0.117 0.000 2.584 352 I HA -0.121 4.048 4.170 -0.002 0.000 0.255 352 I C 2.174 178.185 176.117 -0.177 0.000 1.145 352 I CA 1.121 62.326 61.300 -0.159 0.000 1.462 352 I CB 0.011 37.914 38.000 -0.161 0.000 1.102 352 I HN -0.148 nan 8.210 nan 0.000 0.433 353 V N 1.329 121.160 119.914 -0.138 0.000 2.343 353 V HA -0.308 3.811 4.120 -0.002 0.000 0.247 353 V C 2.200 178.218 176.094 -0.127 0.000 1.051 353 V CA 2.412 64.629 62.300 -0.139 0.000 1.036 353 V CB -1.173 30.607 31.823 -0.072 0.000 0.654 353 V HN 0.512 nan 8.190 nan 0.000 0.451 354 N N -0.281 118.381 118.700 -0.063 0.000 2.061 354 N HA -0.207 4.532 4.740 -0.002 0.000 0.193 354 N C 1.817 177.256 175.510 -0.118 0.000 1.030 354 N CA 1.362 54.391 53.050 -0.034 0.000 0.856 354 N CB -0.114 38.373 38.487 -0.000 0.000 1.023 354 N HN 0.466 nan 8.380 nan 0.000 0.424 355 E N 0.924 121.026 120.200 -0.164 0.000 2.110 355 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 355 E C 2.060 178.473 176.600 -0.311 0.000 0.988 355 E CA 0.680 56.954 56.400 -0.210 0.000 0.804 355 E CB -0.143 29.424 29.700 -0.223 0.000 0.745 355 E HN 0.510 nan 8.360 nan 0.000 0.458 356 I N 0.755 121.074 120.570 -0.418 0.000 2.252 356 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 356 I C 2.411 178.076 176.117 -0.753 0.000 1.102 356 I CA 0.736 61.630 61.300 -0.678 0.000 1.385 356 I CB -0.239 37.289 38.000 -0.788 0.000 1.064 356 I HN 0.033 nan 8.210 nan 0.000 0.414 357 L N 0.667 121.604 121.223 -0.476 0.000 2.093 357 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 357 L C 2.623 179.436 176.870 -0.095 0.000 1.085 357 L CA 1.356 56.055 54.840 -0.234 0.000 0.755 357 L CB -0.634 41.379 42.059 -0.077 0.000 0.904 357 L HN 0.245 nan 8.230 nan 0.000 0.435 358 K N 0.554 120.881 120.400 -0.122 0.000 2.097 358 K HA -0.263 4.056 4.320 -0.002 0.000 0.206 358 K C 2.041 178.617 176.600 -0.039 0.000 1.049 358 K CA 1.724 57.972 56.287 -0.064 0.000 0.933 358 K CB 0.110 32.563 32.500 -0.079 0.000 0.717 358 K HN 0.108 nan 8.250 nan 0.000 0.442 359 E N -0.175 119.963 120.200 -0.103 0.000 2.107 359 E HA -0.159 4.190 4.350 -0.002 0.000 0.191 359 E C 1.494 178.188 176.600 0.157 0.000 0.982 359 E CA 1.284 57.665 56.400 -0.033 0.000 0.809 359 E CB -0.194 29.422 29.700 -0.141 0.000 0.756 359 E HN 0.365 nan 8.360 nan 0.000 0.459 360 W N 1.117 122.427 121.300 0.016 0.000 2.402 360 W HA 0.010 4.669 4.660 -0.001 0.000 0.286 360 W C 1.872 178.402 176.519 0.018 0.000 1.221 360 W CA 0.946 58.323 57.345 0.053 0.000 1.257 360 W CB -0.541 28.962 29.460 0.071 0.000 1.120 360 W HN 0.179 nan 8.180 nan 0.000 0.551 361 K N -0.119 120.412 120.400 0.218 0.000 2.155 361 K HA -0.114 4.205 4.320 -0.002 0.000 0.203 361 K C 2.087 178.734 176.600 0.079 0.000 1.052 361 K CA 0.966 57.319 56.287 0.111 0.000 0.948 361 K CB -0.244 32.294 32.500 0.063 0.000 0.728 361 K HN -0.024 nan 8.250 nan 0.000 0.448 362 R N 1.404 121.953 120.500 0.081 0.000 2.081 362 R HA -0.109 4.230 4.340 -0.002 0.000 0.235 362 R C 2.050 178.392 176.300 0.071 0.000 1.131 362 R CA 1.356 57.491 56.100 0.059 0.000 0.960 362 R CB -0.192 30.138 30.300 0.049 0.000 0.856 362 R HN 0.122 nan 8.270 nan 0.000 0.436 363 I N 0.746 121.380 120.570 0.107 0.000 2.202 363 I HA -0.257 3.912 4.170 -0.002 0.000 0.242 363 I C 2.316 178.474 176.117 0.067 0.000 1.091 363 I CA 1.390 62.750 61.300 0.100 0.000 1.368 363 I CB -0.332 37.756 38.000 0.147 0.000 1.058 363 I HN 0.178 nan 8.210 nan 0.000 0.410 364 K N 0.782 121.218 120.400 0.060 0.000 2.103 364 K HA -0.171 4.148 4.320 -0.002 0.000 0.207 364 K C 2.106 178.717 176.600 0.017 0.000 1.048 364 K CA 1.885 58.184 56.287 0.021 0.000 0.930 364 K CB -0.217 32.285 32.500 0.004 0.000 0.716 364 K HN 0.393 nan 8.250 nan 0.000 0.444 365 S N -0.779 114.936 115.700 0.025 0.000 2.603 365 S HA 0.061 4.530 4.470 -0.002 0.000 0.220 365 S C 1.367 175.978 174.600 0.018 0.000 0.967 365 S CA 0.615 58.825 58.200 0.016 0.000 0.920 365 S CB 0.190 63.399 63.200 0.016 0.000 0.773 365 S HN 0.468 nan 8.310 nan 0.000 0.529 366 G N 1.004 109.820 108.800 0.025 0.000 2.184 366 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.264 366 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.264 366 G C 0.271 175.185 174.900 0.025 0.000 0.975 366 G CA 0.347 45.462 45.100 0.024 0.000 0.642 366 G HN 0.523 nan 8.290 nan 0.000 0.536 367 K N 1.167 121.582 120.400 0.026 0.000 2.989 367 K HA 0.444 4.763 4.320 -0.002 0.000 0.264 367 K C 0.765 177.382 176.600 0.028 0.000 1.228 367 K CA 0.363 56.663 56.287 0.023 0.000 1.186 367 K CB -0.793 31.719 32.500 0.020 0.000 1.409 367 K HN 0.752 nan 8.250 nan 0.000 0.271 368 I N -2.600 117.988 120.570 0.030 0.000 2.647 368 I HA 0.476 4.645 4.170 -0.002 0.000 0.295 368 I C 0.072 176.204 176.117 0.026 0.000 1.078 368 I CA -1.160 60.160 61.300 0.033 0.000 1.048 368 I CB 2.221 40.248 38.000 0.043 0.000 1.239 368 I HN 0.022 nan 8.210 nan 0.000 0.421 369 S N 2.165 117.880 115.700 0.024 0.000 2.614 369 S HA 0.214 4.683 4.470 -0.002 0.000 0.265 369 S C 0.391 175.002 174.600 0.017 0.000 1.303 369 S CA -0.282 57.930 58.200 0.019 0.000 1.000 369 S CB 1.302 64.513 63.200 0.019 0.000 0.935 369 S HN 0.710 nan 8.310 nan 0.000 0.551 370 D N 1.464 121.872 120.400 0.014 0.000 2.144 370 D HA -0.006 4.633 4.640 -0.002 0.000 0.199 370 D C 2.207 178.513 176.300 0.011 0.000 0.984 370 D CA 1.705 55.712 54.000 0.010 0.000 0.834 370 D CB -0.870 39.935 40.800 0.008 0.000 0.955 370 D HN 0.692 nan 8.370 nan 0.000 0.465 371 A N 1.555 124.383 122.820 0.013 0.000 1.865 371 A HA -0.244 4.075 4.320 -0.002 0.000 0.217 371 A C 2.061 179.655 177.584 0.017 0.000 1.191 371 A CA 2.080 54.126 52.037 0.014 0.000 0.623 371 A CB -0.764 18.246 19.000 0.016 0.000 0.826 371 A HN 0.462 nan 8.150 nan 0.000 0.444 372 E N -0.323 119.890 120.200 0.022 0.000 2.268 372 E HA -0.082 4.268 4.350 -0.002 0.000 0.195 372 E C 1.639 178.252 176.600 0.023 0.000 0.995 372 E CA 1.280 57.697 56.400 0.027 0.000 0.836 372 E CB -0.434 29.287 29.700 0.036 0.000 0.763 372 E HN 0.313 nan 8.360 nan 0.000 0.491 373 V N 1.896 121.820 119.914 0.016 0.000 2.379 373 V HA -0.238 3.881 4.120 -0.002 0.000 0.245 373 V C 1.861 177.952 176.094 -0.004 0.000 1.044 373 V CA 2.185 64.490 62.300 0.007 0.000 1.036 373 V CB -0.753 31.073 31.823 0.004 0.000 0.664 373 V HN 0.334 nan 8.190 nan 0.000 0.453 374 N N -0.434 118.264 118.700 -0.003 0.000 2.188 374 N HA -0.163 4.576 4.740 -0.002 0.000 0.184 374 N C 2.103 177.608 175.510 -0.007 0.000 1.018 374 N CA 0.829 53.873 53.050 -0.010 0.000 0.858 374 N CB -0.126 38.359 38.487 -0.003 0.000 0.989 374 N HN 0.298 nan 8.380 nan 0.000 0.426 375 R N 1.058 121.561 120.500 0.005 0.000 2.073 375 R HA -0.052 4.287 4.340 -0.002 0.000 0.234 375 R C 2.124 178.429 176.300 0.008 0.000 1.134 375 R CA 1.344 57.451 56.100 0.011 0.000 0.952 375 R CB -0.272 30.040 30.300 0.021 0.000 0.850 375 R HN 0.187 nan 8.270 nan 0.000 0.433 376 A N 1.583 124.408 122.820 0.008 0.000 1.908 376 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 376 A C 2.017 179.591 177.584 -0.017 0.000 1.181 376 A CA 1.610 53.650 52.037 0.005 0.000 0.627 376 A CB -0.322 18.683 19.000 0.009 0.000 0.818 376 A HN 0.324 nan 8.150 nan 0.000 0.445 377 K N -0.342 120.037 120.400 -0.035 0.000 2.097 377 K HA -0.023 4.296 4.320 -0.002 0.000 0.205 377 K C 2.300 178.856 176.600 -0.074 0.000 1.050 377 K CA 1.043 57.288 56.287 -0.070 0.000 0.938 377 K CB -0.322 32.121 32.500 -0.095 0.000 0.718 377 K HN 0.443 nan 8.250 nan 0.000 0.442 378 A N 1.705 124.499 122.820 -0.044 0.000 1.898 378 A HA -0.224 4.095 4.320 -0.002 0.000 0.216 378 A C 2.209 179.789 177.584 -0.007 0.000 1.181 378 A CA 1.332 53.354 52.037 -0.025 0.000 0.620 378 A CB -0.505 18.494 19.000 -0.001 0.000 0.819 378 A HN 0.327 nan 8.150 nan 0.000 0.442 379 Q N -0.901 118.899 119.800 0.000 0.000 2.061 379 Q HA -0.208 4.131 4.340 -0.002 0.000 0.204 379 Q C 2.049 178.056 176.000 0.012 0.000 0.984 379 Q CA 1.845 57.655 55.803 0.012 0.000 0.846 379 Q CB -0.258 28.491 28.738 0.018 0.000 0.902 379 Q HN 0.518 nan 8.270 nan 0.000 0.421 380 L N 1.306 122.528 121.223 -0.001 0.000 2.012 380 L HA -0.201 4.139 4.340 -0.002 0.000 0.210 380 L C 2.076 178.954 176.870 0.013 0.000 1.073 380 L CA 1.957 56.802 54.840 0.008 0.000 0.748 380 L CB -0.463 41.593 42.059 -0.005 0.000 0.891 380 L HN 0.097 nan 8.230 nan 0.000 0.431 381 K N -0.684 119.697 120.400 -0.031 0.000 2.044 381 K HA -0.199 4.120 4.320 -0.002 0.000 0.210 381 K C 2.070 178.697 176.600 0.045 0.000 1.049 381 K CA 1.617 57.887 56.287 -0.029 0.000 0.927 381 K CB -0.478 31.964 32.500 -0.098 0.000 0.713 381 K HN 0.511 nan 8.250 nan 0.000 0.443 382 A N 1.365 124.210 122.820 0.042 0.000 1.877 382 A HA -0.128 4.191 4.320 -0.002 0.000 0.216 382 A C 2.381 179.996 177.584 0.051 0.000 1.186 382 A CA 1.901 53.970 52.037 0.052 0.000 0.620 382 A CB -0.795 18.230 19.000 0.041 0.000 0.822 382 A HN 0.354 nan 8.150 nan 0.000 0.443 383 A N -0.429 122.419 122.820 0.047 0.000 1.933 383 A HA -0.028 4.291 4.320 -0.002 0.000 0.218 383 A C 2.137 179.762 177.584 0.068 0.000 1.175 383 A CA 1.580 53.648 52.037 0.051 0.000 0.628 383 A CB -0.544 18.485 19.000 0.047 0.000 0.814 383 A HN 0.480 nan 8.150 nan 0.000 0.444 384 L N -1.499 119.776 121.223 0.087 0.000 2.209 384 L HA 0.029 4.368 4.340 -0.002 0.000 0.207 384 L C 2.190 179.119 176.870 0.098 0.000 1.094 384 L CA 0.592 55.502 54.840 0.116 0.000 0.790 384 L CB -0.205 41.954 42.059 0.166 0.000 0.932 384 L HN 0.330 nan 8.230 nan 0.000 0.447 385 L N -1.548 119.728 121.223 0.088 0.000 2.526 385 L HA 0.070 4.409 4.340 -0.002 0.000 0.210 385 L C 2.030 178.937 176.870 0.061 0.000 1.048 385 L CA 0.131 55.021 54.840 0.084 0.000 0.852 385 L CB -0.085 42.047 42.059 0.121 0.000 1.128 385 L HN 0.073 nan 8.230 nan 0.000 0.482 386 L N 0.245 121.503 121.223 0.058 0.000 2.465 386 L HA -0.061 4.279 4.340 -0.002 0.000 0.224 386 L C 2.412 179.300 176.870 0.030 0.000 1.145 386 L CA 0.934 55.798 54.840 0.040 0.000 0.834 386 L CB -0.466 41.617 42.059 0.040 0.000 0.944 386 L HN 0.350 nan 8.230 nan 0.000 0.451 387 S N -0.685 115.035 115.700 0.035 0.000 2.501 387 S HA 0.065 4.534 4.470 -0.002 0.000 0.220 387 S C 1.098 175.710 174.600 0.020 0.000 0.997 387 S CA -0.105 58.111 58.200 0.026 0.000 0.919 387 S CB -0.293 62.925 63.200 0.030 0.000 0.778 387 S HN 0.317 nan 8.310 nan 0.000 0.523 388 L N 2.626 123.864 121.223 0.024 0.000 2.416 388 L HA 0.255 4.594 4.340 -0.002 0.000 0.243 388 L C 1.103 177.977 176.870 0.006 0.000 1.373 388 L CA -0.244 54.605 54.840 0.015 0.000 1.227 388 L CB -0.266 41.804 42.059 0.019 0.000 1.428 388 L HN 0.177 nan 8.230 nan 0.000 0.425 389 D N 0.807 121.209 120.400 0.003 0.000 2.527 389 D HA 0.067 4.706 4.640 -0.002 0.000 0.249 389 D C 1.159 177.455 176.300 -0.006 0.000 1.029 389 D CA 0.712 54.711 54.000 -0.002 0.000 0.951 389 D CB 0.384 41.184 40.800 0.000 0.000 1.093 389 D HN 0.313 nan 8.370 nan 0.000 0.464 390 G N -0.427 108.371 108.800 -0.004 0.000 2.588 390 G HA2 0.304 4.263 3.960 -0.002 0.000 0.281 390 G HA3 0.304 4.263 3.960 -0.002 0.000 0.281 390 G C 1.103 176.003 174.900 -0.000 0.000 1.236 390 G CA 0.516 45.614 45.100 -0.003 0.000 0.969 390 G HN 0.226 nan 8.290 nan 0.000 0.504 391 S N -1.168 114.535 115.700 0.006 0.000 2.399 391 S HA -0.147 4.322 4.470 -0.002 0.000 0.231 391 S C 2.109 176.726 174.600 0.029 0.000 1.022 391 S CA 2.063 60.272 58.200 0.015 0.000 0.983 391 S CB -0.632 62.584 63.200 0.027 0.000 0.803 391 S HN 0.477 nan 8.310 nan 0.000 0.480 392 T N 2.727 117.300 114.554 0.032 0.000 2.674 392 T HA 0.073 4.422 4.350 -0.002 0.000 0.265 392 T C 2.255 176.948 174.700 -0.012 0.000 1.039 392 T CA 1.517 63.629 62.100 0.021 0.000 1.150 392 T CB -0.893 67.996 68.868 0.034 0.000 0.864 392 T HN 0.641 nan 8.240 nan 0.000 0.427 393 A N 0.933 123.747 122.820 -0.009 0.000 1.933 393 A HA -0.018 4.302 4.320 -0.002 0.000 0.218 393 A C 2.287 179.868 177.584 -0.006 0.000 1.175 393 A CA 1.222 53.252 52.037 -0.012 0.000 0.628 393 A CB -0.781 18.215 19.000 -0.006 0.000 0.814 393 A HN 0.535 nan 8.150 nan 0.000 0.444 394 I N -0.799 119.769 120.570 -0.003 0.000 2.252 394 I HA -0.194 3.975 4.170 -0.002 0.000 0.245 394 I C 2.350 178.459 176.117 -0.013 0.000 1.102 394 I CA 0.954 62.249 61.300 -0.008 0.000 1.385 394 I CB -0.292 37.703 38.000 -0.007 0.000 1.064 394 I HN 0.152 nan 8.210 nan 0.000 0.414 395 V N 1.036 120.958 119.914 0.013 0.000 2.343 395 V HA -0.293 3.827 4.120 -0.002 0.000 0.247 395 V C 2.572 178.692 176.094 0.043 0.000 1.051 395 V CA 2.251 64.574 62.300 0.038 0.000 1.036 395 V CB -0.567 31.323 31.823 0.111 0.000 0.654 395 V HN 0.490 nan 8.190 nan 0.000 0.451 396 E N 0.957 121.198 120.200 0.069 0.000 2.097 396 E HA -0.301 4.048 4.350 -0.002 0.000 0.196 396 E C 1.775 178.366 176.600 -0.016 0.000 1.000 396 E CA 2.327 58.794 56.400 0.112 0.000 0.804 396 E CB -0.525 29.195 29.700 0.034 0.000 0.740 396 E HN 0.681 nan 8.360 nan 0.000 0.454 397 D N -0.812 119.553 120.400 -0.058 0.000 2.123 397 D HA -0.064 4.575 4.640 -0.002 0.000 0.200 397 D C 1.974 178.164 176.300 -0.183 0.000 0.976 397 D CA 1.492 55.430 54.000 -0.103 0.000 0.831 397 D CB -0.113 40.657 40.800 -0.051 0.000 0.974 397 D HN 0.353 nan 8.370 nan 0.000 0.469 398 I N 0.301 120.760 120.570 -0.184 0.000 2.113 398 I HA -0.139 4.031 4.170 -0.002 0.000 0.238 398 I C 2.561 178.421 176.117 -0.427 0.000 1.070 398 I CA 1.414 62.575 61.300 -0.231 0.000 1.332 398 I CB -0.753 37.147 38.000 -0.168 0.000 1.044 398 I HN 0.148 nan 8.210 nan 0.000 0.402 399 G N 0.496 108.851 108.800 -0.741 0.000 2.459 399 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.217 399 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.217 399 G C 1.816 176.075 174.900 -1.069 0.000 1.183 399 G CA 0.676 44.807 45.100 -1.616 0.000 0.776 399 G HN 0.228 nan 8.290 nan 0.000 0.552 400 R N 0.165 120.289 120.500 -0.627 0.000 2.081 400 R HA -0.052 4.287 4.340 -0.002 0.000 0.235 400 R C 2.672 178.711 176.300 -0.436 0.000 1.131 400 R CA 1.650 57.551 56.100 -0.331 0.000 0.960 400 R CB -0.451 29.711 30.300 -0.230 0.000 0.856 400 R HN 0.466 nan 8.270 nan 0.000 0.436 401 Q N -0.233 119.316 119.800 -0.419 0.000 2.050 401 Q HA -0.129 4.210 4.340 -0.002 0.000 0.202 401 Q C 2.199 178.030 176.000 -0.282 0.000 0.980 401 Q CA 1.837 57.417 55.803 -0.373 0.000 0.840 401 Q CB 0.022 28.606 28.738 -0.257 0.000 0.898 401 Q HN 0.205 nan 8.270 nan 0.000 0.424 402 V N 0.047 119.803 119.914 -0.265 0.000 2.307 402 V HA -0.192 3.927 4.120 -0.002 0.000 0.245 402 V C 2.169 178.165 176.094 -0.164 0.000 1.045 402 V CA 1.392 63.575 62.300 -0.193 0.000 1.024 402 V CB -0.406 31.303 31.823 -0.190 0.000 0.651 402 V HN 0.225 nan 8.190 nan 0.000 0.449 403 V N 0.950 120.748 119.914 -0.193 0.000 2.594 403 V HA -0.198 3.921 4.120 -0.002 0.000 0.253 403 V C 2.421 178.480 176.094 -0.059 0.000 1.069 403 V CA 2.640 64.884 62.300 -0.094 0.000 1.082 403 V CB -0.248 31.560 31.823 -0.024 0.000 0.680 403 V HN 0.857 nan 8.190 nan 0.000 0.469 404 T N -6.306 108.173 114.554 -0.125 0.000 3.040 404 T HA 0.079 4.428 4.350 -0.002 0.000 0.250 404 T C 1.369 176.044 174.700 -0.041 0.000 1.058 404 T CA 0.920 62.979 62.100 -0.069 0.000 0.988 404 T CB 0.616 69.367 68.868 -0.195 0.000 0.993 404 T HN 0.348 nan 8.240 nan 0.000 0.519 405 T N -0.457 114.042 114.554 -0.091 0.000 2.992 405 T HA 0.479 4.828 4.350 -0.002 0.000 0.255 405 T C 1.458 176.135 174.700 -0.039 0.000 0.938 405 T CA 0.617 62.685 62.100 -0.052 0.000 0.895 405 T CB 0.143 68.950 68.868 -0.103 0.000 1.221 405 T HN 0.625 nan 8.240 nan 0.000 0.512 406 G N 2.592 111.358 108.800 -0.057 0.000 2.195 406 G HA2 -0.219 3.741 3.960 -0.002 0.000 0.246 406 G HA3 -0.219 3.741 3.960 -0.002 0.000 0.246 406 G C 0.014 174.885 174.900 -0.049 0.000 0.984 406 G CA 0.682 45.757 45.100 -0.042 0.000 0.633 406 G HN 0.745 nan 8.290 nan 0.000 0.525 407 K N -1.653 118.709 120.400 -0.064 0.000 2.579 407 K HA 0.776 5.096 4.320 -0.002 0.000 0.284 407 K C -1.114 175.439 176.600 -0.078 0.000 0.990 407 K CA -1.339 54.913 56.287 -0.059 0.000 0.880 407 K CB 1.474 33.955 32.500 -0.032 0.000 1.488 407 K HN 0.044 nan 8.250 nan 0.000 0.425 408 R N 2.117 122.577 120.500 -0.066 0.000 2.337 408 R HA 0.358 4.697 4.340 -0.002 0.000 0.319 408 R C -0.900 175.383 176.300 -0.028 0.000 0.954 408 R CA -0.654 55.406 56.100 -0.067 0.000 0.840 408 R CB 0.727 30.980 30.300 -0.078 0.000 1.164 408 R HN 0.703 nan 8.270 nan 0.000 0.472 409 L N 3.352 124.575 121.223 -0.000 0.000 2.410 409 L HA 0.104 4.443 4.340 -0.002 0.000 0.273 409 L C 1.133 178.017 176.870 0.023 0.000 1.152 409 L CA 0.053 54.913 54.840 0.033 0.000 0.855 409 L CB 0.954 43.071 42.059 0.096 0.000 1.129 409 L HN 0.663 nan 8.230 nan 0.000 0.463 410 S N 3.085 118.793 115.700 0.014 0.000 2.600 410 S HA 0.245 4.714 4.470 -0.002 0.000 0.265 410 S C -1.824 172.791 174.600 0.024 0.000 1.325 410 S CA -1.132 57.074 58.200 0.009 0.000 1.002 410 S CB 1.037 64.237 63.200 0.000 0.000 0.921 410 S HN 0.398 nan 8.310 nan 0.000 0.554 411 P HA -0.115 nan 4.420 nan 0.000 0.215 411 P C 1.113 178.449 177.300 0.060 0.000 1.157 411 P CA 1.422 64.548 63.100 0.043 0.000 0.874 411 P CB -0.032 31.682 31.700 0.025 0.000 0.790 412 E N -0.353 119.863 120.200 0.026 0.000 2.110 412 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 412 E C 1.949 178.586 176.600 0.062 0.000 0.988 412 E CA 1.194 57.609 56.400 0.024 0.000 0.804 412 E CB -0.759 28.927 29.700 -0.023 0.000 0.745 412 E HN 0.434 nan 8.360 nan 0.000 0.458 413 E N 0.042 120.260 120.200 0.030 0.000 2.047 413 E HA -0.135 4.215 4.350 -0.002 0.000 0.191 413 E C 2.121 178.700 176.600 -0.034 0.000 0.987 413 E CA 1.208 57.616 56.400 0.012 0.000 0.799 413 E CB -0.046 29.662 29.700 0.013 0.000 0.752 413 E HN 0.070 nan 8.360 nan 0.000 0.449 414 V N 1.266 121.159 119.914 -0.035 0.000 2.332 414 V HA -0.261 3.858 4.120 -0.002 0.000 0.248 414 V C 2.032 178.000 176.094 -0.211 0.000 1.055 414 V CA 1.808 63.999 62.300 -0.181 0.000 1.038 414 V CB -0.547 31.264 31.823 -0.021 0.000 0.651 414 V HN 0.234 nan 8.190 nan 0.000 0.450 415 F N 1.458 121.314 119.950 -0.156 0.000 2.091 415 F HA -0.258 4.268 4.527 -0.002 0.000 0.299 415 F C 2.455 178.165 175.800 -0.149 0.000 1.103 415 F CA 2.408 60.332 58.000 -0.127 0.000 1.228 415 F CB -0.224 38.732 39.000 -0.073 0.000 0.984 415 F HN 0.177 nan 8.300 nan 0.000 0.477 416 E N 0.216 120.481 120.200 0.109 0.000 2.058 416 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 416 E C 2.134 178.641 176.600 -0.155 0.000 0.997 416 E CA 1.612 58.024 56.400 0.020 0.000 0.801 416 E CB -0.470 29.260 29.700 0.050 0.000 0.746 416 E HN 0.393 nan 8.360 nan 0.000 0.450 417 Q N -0.281 119.359 119.800 -0.265 0.000 2.181 417 Q HA -0.097 4.242 4.340 -0.002 0.000 0.205 417 Q C 2.277 178.039 176.000 -0.396 0.000 0.980 417 Q CA 1.289 56.870 55.803 -0.371 0.000 0.862 417 Q CB -0.272 28.025 28.738 -0.734 0.000 0.905 417 Q HN 0.284 nan 8.270 nan 0.000 0.429 418 V N 0.450 120.080 119.914 -0.474 0.000 2.446 418 V HA -0.157 3.962 4.120 -0.002 0.000 0.244 418 V C 1.899 177.813 176.094 -0.300 0.000 1.039 418 V CA 1.544 63.635 62.300 -0.349 0.000 1.045 418 V CB -0.471 31.140 31.823 -0.355 0.000 0.681 418 V HN 0.240 nan 8.190 nan 0.000 0.459 419 D N 1.104 121.257 120.400 -0.412 0.000 2.190 419 D HA -0.242 4.398 4.640 -0.002 0.000 0.200 419 D C 2.104 178.308 176.300 -0.160 0.000 0.992 419 D CA 1.491 55.289 54.000 -0.337 0.000 0.854 419 D CB -0.068 40.521 40.800 -0.351 0.000 0.936 419 D HN 0.611 nan 8.370 nan 0.000 0.462 420 K N -0.043 120.283 120.400 -0.124 0.000 2.459 420 K HA 0.023 4.342 4.320 -0.002 0.000 0.193 420 K C 0.609 177.178 176.600 -0.051 0.000 1.030 420 K CA -0.038 56.210 56.287 -0.064 0.000 1.026 420 K CB -0.041 32.434 32.500 -0.042 0.000 0.809 420 K HN 0.172 nan 8.250 nan 0.000 0.504 421 I N 3.655 124.185 120.570 -0.066 0.000 2.710 421 I HA -0.082 4.087 4.170 -0.002 0.000 0.286 421 I C 0.637 176.734 176.117 -0.033 0.000 1.181 421 I CA 0.265 61.539 61.300 -0.043 0.000 1.430 421 I CB 0.679 38.647 38.000 -0.054 0.000 1.367 421 I HN 0.298 nan 8.210 nan 0.000 0.577 422 T N 2.197 116.741 114.554 -0.017 0.000 2.942 422 T HA 0.265 4.614 4.350 -0.002 0.000 0.289 422 T C 0.750 175.449 174.700 -0.002 0.000 1.044 422 T CA -0.996 61.098 62.100 -0.009 0.000 1.023 422 T CB 2.053 70.920 68.868 -0.002 0.000 1.123 422 T HN 0.651 nan 8.240 nan 0.000 0.512 423 K N 0.219 120.620 120.400 0.002 0.000 2.113 423 K HA -0.225 4.094 4.320 -0.002 0.000 0.208 423 K C 1.356 177.966 176.600 0.017 0.000 1.047 423 K CA 2.102 58.395 56.287 0.010 0.000 0.928 423 K CB -0.376 32.130 32.500 0.011 0.000 0.716 423 K HN 0.727 nan 8.250 nan 0.000 0.446 424 D N 0.632 121.041 120.400 0.015 0.000 2.123 424 D HA -0.127 4.513 4.640 -0.002 0.000 0.200 424 D C 1.462 177.779 176.300 0.029 0.000 0.976 424 D CA 1.132 55.143 54.000 0.018 0.000 0.831 424 D CB 0.075 40.882 40.800 0.012 0.000 0.974 424 D HN 0.199 nan 8.370 nan 0.000 0.469 425 D N -0.025 120.391 120.400 0.026 0.000 2.104 425 D HA -0.155 4.484 4.640 -0.002 0.000 0.194 425 D C 2.246 178.590 176.300 0.073 0.000 0.994 425 D CA 0.740 54.765 54.000 0.041 0.000 0.830 425 D CB -0.198 40.615 40.800 0.022 0.000 0.959 425 D HN 0.353 nan 8.370 nan 0.000 0.452 426 I N 0.849 121.448 120.570 0.048 0.000 2.179 426 I HA -0.235 3.935 4.170 -0.002 0.000 0.242 426 I C 2.506 178.691 176.117 0.112 0.000 1.088 426 I CA 0.756 62.096 61.300 0.066 0.000 1.357 426 I CB -0.175 37.840 38.000 0.026 0.000 1.051 426 I HN -0.058 nan 8.210 nan 0.000 0.409 427 I N 0.024 120.636 120.570 0.071 0.000 2.208 427 I HA -0.328 3.841 4.170 -0.002 0.000 0.245 427 I C 2.640 178.788 176.117 0.052 0.000 1.097 427 I CA 1.254 62.587 61.300 0.056 0.000 1.363 427 I CB -0.343 37.677 38.000 0.034 0.000 1.051 427 I HN 0.254 nan 8.210 nan 0.000 0.413 428 M N -0.728 118.908 119.600 0.061 0.000 2.067 428 M HA -0.264 4.216 4.480 -0.002 0.000 0.260 428 M C 2.317 178.654 176.300 0.062 0.000 1.069 428 M CA 2.011 57.338 55.300 0.045 0.000 1.117 428 M CB -1.210 31.415 32.600 0.041 0.000 1.334 428 M HN 0.445 nan 8.290 nan 0.000 0.407 429 W N 1.081 122.336 121.300 -0.075 0.000 2.342 429 W HA -0.168 4.492 4.660 -0.002 0.000 0.297 429 W C 2.470 178.882 176.519 -0.178 0.000 1.213 429 W CA 2.473 59.756 57.345 -0.103 0.000 1.251 429 W CB -0.185 29.189 29.460 -0.144 0.000 1.136 429 W HN 0.256 nan 8.180 nan 0.000 0.526 430 A N 0.131 122.977 122.820 0.042 0.000 1.930 430 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 430 A C 1.875 179.273 177.584 -0.309 0.000 1.175 430 A CA 1.678 53.595 52.037 -0.200 0.000 0.627 430 A CB -0.904 18.083 19.000 -0.022 0.000 0.815 430 A HN 0.406 nan 8.150 nan 0.000 0.443 431 N N -1.737 116.861 118.700 -0.169 0.000 2.331 431 N HA -0.122 4.617 4.740 -0.002 0.000 0.180 431 N C 1.509 176.909 175.510 -0.183 0.000 1.019 431 N CA 1.381 54.344 53.050 -0.145 0.000 0.881 431 N CB -0.251 38.198 38.487 -0.064 0.000 0.972 431 N HN 0.682 nan 8.380 nan 0.000 0.435 432 Y N 1.821 121.899 120.300 -0.371 0.000 2.231 432 Y HA 0.081 4.630 4.550 -0.002 0.000 0.294 432 Y C 2.082 177.657 175.900 -0.542 0.000 1.120 432 Y CA 1.236 59.095 58.100 -0.402 0.000 1.141 432 Y CB 0.045 38.264 38.460 -0.402 0.000 1.022 432 Y HN -0.163 nan 8.280 nan 0.000 0.523 433 R N 0.169 120.072 120.500 -0.995 0.000 2.161 433 R HA 0.159 4.498 4.340 -0.002 0.000 0.213 433 R C 1.102 176.862 176.300 -0.901 0.000 1.055 433 R CA 0.809 56.198 56.100 -1.186 0.000 0.996 433 R CB -0.230 29.001 30.300 -1.782 0.000 0.901 433 R HN 0.393 nan 8.270 nan 0.000 0.456 434 L N 0.558 121.345 121.223 -0.726 0.000 3.066 434 L HA 0.299 4.639 4.340 -0.002 0.000 0.265 434 L C -0.104 176.585 176.870 -0.302 0.000 1.232 434 L CA -0.250 54.285 54.840 -0.508 0.000 1.031 434 L CB 0.323 42.072 42.059 -0.515 0.000 1.379 434 L HN -0.125 nan 8.230 nan 0.000 0.563 435 Q N 1.181 120.789 119.800 -0.320 0.000 2.292 435 Q HA 0.336 4.675 4.340 -0.002 0.000 0.270 435 Q C -0.283 175.583 176.000 -0.223 0.000 1.024 435 Q CA -0.325 55.352 55.803 -0.210 0.000 0.768 435 Q CB 1.060 29.697 28.738 -0.169 0.000 1.250 435 Q HN 0.153 nan 8.270 nan 0.000 0.447 436 N N 2.814 121.417 118.700 -0.161 0.000 2.725 436 N HA -0.181 4.558 4.740 -0.002 0.000 0.251 436 N C -1.186 174.207 175.510 -0.196 0.000 1.031 436 N CA 0.992 53.955 53.050 -0.145 0.000 0.720 436 N CB -0.405 38.010 38.487 -0.120 0.000 0.930 436 N HN 0.546 nan 8.380 nan 0.000 0.543 437 K N 0.139 120.403 120.400 -0.227 0.000 2.385 437 K HA 0.510 4.829 4.320 -0.002 0.000 0.248 437 K C -2.297 174.173 176.600 -0.216 0.000 0.955 437 K CA -1.418 54.695 56.287 -0.291 0.000 0.816 437 K CB 2.433 34.664 32.500 -0.449 0.000 1.250 437 K HN -0.083 nan 8.250 nan 0.000 0.434 438 P HA 0.133 nan 4.420 nan 0.000 0.275 438 P C -0.491 176.789 177.300 -0.034 0.000 1.228 438 P CA -0.413 62.651 63.100 -0.061 0.000 0.786 438 P CB 1.005 32.736 31.700 0.051 0.000 0.927 439 V N 0.449 120.458 119.914 0.158 0.000 2.789 439 V HA 0.767 4.886 4.120 -0.002 0.000 0.311 439 V C -0.560 175.714 176.094 0.299 0.000 1.073 439 V CA -0.641 61.813 62.300 0.257 0.000 0.921 439 V CB 1.966 33.897 31.823 0.180 0.000 1.009 439 V HN 0.776 nan 8.190 nan 0.000 0.426 440 S N 6.614 122.504 115.700 0.317 0.000 2.566 440 S HA 0.883 5.352 4.470 -0.002 0.000 0.298 440 S C -0.645 174.012 174.600 0.095 0.000 1.083 440 S CA -0.781 57.474 58.200 0.092 0.000 0.978 440 S CB 2.003 65.119 63.200 -0.141 0.000 1.073 440 S HN 1.394 nan 8.310 nan 0.000 0.491 441 M N 2.238 121.838 119.600 -0.001 0.000 2.470 441 M HA 0.601 5.080 4.480 -0.002 0.000 0.285 441 M C -2.386 173.836 176.300 -0.129 0.000 1.213 441 M CA -0.618 54.671 55.300 -0.017 0.000 0.901 441 M CB 2.136 34.726 32.600 -0.017 0.000 1.718 441 M HN 0.692 nan 8.290 nan 0.000 0.469 442 V N 2.474 122.332 119.914 -0.095 0.000 2.760 442 V HA 0.914 5.033 4.120 -0.002 0.000 0.309 442 V C -0.827 175.207 176.094 -0.102 0.000 1.077 442 V CA -0.658 61.561 62.300 -0.135 0.000 0.910 442 V CB 1.815 33.602 31.823 -0.062 0.000 1.008 442 V HN 0.964 nan 8.190 nan 0.000 0.424 443 A N 4.397 127.151 122.820 -0.110 0.000 2.398 443 A HA 0.933 5.252 4.320 -0.002 0.000 0.301 443 A C -1.616 175.975 177.584 0.012 0.000 1.041 443 A CA -0.511 51.532 52.037 0.011 0.000 0.711 443 A CB 1.670 20.762 19.000 0.153 0.000 1.240 443 A HN 1.009 nan 8.150 nan 0.000 0.420 444 L N 2.547 123.777 121.223 0.011 0.000 2.376 444 L HA 0.851 5.190 4.340 -0.002 0.000 0.275 444 L C 0.349 177.210 176.870 -0.016 0.000 0.987 444 L CA 1.382 56.199 54.840 -0.039 0.000 0.828 444 L CB 1.462 43.452 42.059 -0.116 0.000 1.249 444 L HN 1.983 nan 8.230 nan 0.000 0.409 445 G N 3.794 112.570 108.800 -0.040 0.000 2.253 445 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.190 445 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.190 445 G C -0.950 173.935 174.900 -0.026 0.000 1.274 445 G CA -0.217 44.856 45.100 -0.045 0.000 1.275 445 G HN 0.833 nan 8.290 nan 0.000 0.518 446 N N 1.442 120.128 118.700 -0.023 0.000 2.605 446 N HA 0.328 5.067 4.740 -0.002 0.000 0.258 446 N C 1.256 176.752 175.510 -0.023 0.000 1.156 446 N CA 1.010 54.044 53.050 -0.027 0.000 1.008 446 N CB 0.722 39.191 38.487 -0.029 0.000 1.354 446 N HN 0.586 nan 8.380 nan 0.000 0.509 447 T N 0.653 115.194 114.554 -0.022 0.000 3.072 447 T HA -0.099 4.250 4.350 -0.002 0.000 0.266 447 T C 1.757 176.382 174.700 -0.126 0.000 1.127 447 T CA 1.546 63.630 62.100 -0.026 0.000 1.107 447 T CB -0.051 68.822 68.868 0.008 0.000 0.910 447 T HN 0.609 nan 8.240 nan 0.000 0.513 448 S N -0.230 115.404 115.700 -0.110 0.000 2.440 448 S HA -0.110 4.359 4.470 -0.002 0.000 0.238 448 S C 2.070 176.589 174.600 -0.135 0.000 1.010 448 S CA 1.759 59.880 58.200 -0.132 0.000 0.972 448 S CB -0.812 62.334 63.200 -0.091 0.000 0.774 448 S HN 0.532 nan 8.310 nan 0.000 0.501 449 T N 0.569 115.060 114.554 -0.104 0.000 3.040 449 T HA 0.299 4.649 4.350 -0.002 0.000 0.250 449 T C 0.208 174.841 174.700 -0.110 0.000 1.058 449 T CA -0.195 61.847 62.100 -0.096 0.000 0.988 449 T CB -0.279 68.554 68.868 -0.058 0.000 0.993 449 T HN 0.184 nan 8.240 nan 0.000 0.519 450 V N 5.725 125.580 119.914 -0.098 0.000 2.470 450 V HA 0.322 4.441 4.120 -0.002 0.000 0.276 450 V C -1.772 174.280 176.094 -0.071 0.000 1.040 450 V CA -1.679 60.602 62.300 -0.031 0.000 1.008 450 V CB 0.675 32.589 31.823 0.151 0.000 0.990 450 V HN 0.434 nan 8.190 nan 0.000 0.477 451 P HA 0.091 nan 4.420 nan 0.000 0.274 451 P C -0.181 177.168 177.300 0.082 0.000 1.237 451 P CA -0.505 62.457 63.100 -0.231 0.000 0.793 451 P CB 0.711 31.996 31.700 -0.692 0.000 0.977 452 N N 0.621 119.390 118.700 0.115 0.000 2.381 452 N HA -0.026 4.713 4.740 -0.002 0.000 0.241 452 N C 1.282 176.950 175.510 0.263 0.000 1.279 452 N CA -0.056 53.164 53.050 0.283 0.000 0.896 452 N CB 0.820 39.435 38.487 0.213 0.000 1.118 452 N HN 0.014 nan 8.380 nan 0.000 0.438 453 V N 1.750 121.792 119.914 0.213 0.000 2.427 453 V HA -0.202 3.917 4.120 -0.002 0.000 0.248 453 V C 2.320 178.511 176.094 0.161 0.000 1.051 453 V CA 2.193 64.589 62.300 0.160 0.000 1.048 453 V CB -0.611 31.272 31.823 0.101 0.000 0.666 453 V HN 0.864 nan 8.190 nan 0.000 0.456 454 S N -0.859 114.933 115.700 0.153 0.000 2.428 454 S HA -0.225 4.244 4.470 -0.002 0.000 0.230 454 S C 1.953 176.631 174.600 0.129 0.000 1.014 454 S CA 1.298 59.566 58.200 0.115 0.000 0.957 454 S CB -0.693 62.563 63.200 0.092 0.000 0.784 454 S HN 0.651 nan 8.310 nan 0.000 0.499 455 Y N 2.371 122.705 120.300 0.057 0.000 2.145 455 Y HA 0.005 4.554 4.550 -0.002 0.000 0.286 455 Y C 1.901 177.826 175.900 0.041 0.000 1.145 455 Y CA 1.299 59.425 58.100 0.043 0.000 1.148 455 Y CB -0.460 38.027 38.460 0.046 0.000 0.981 455 Y HN 0.231 nan 8.280 nan 0.000 0.507 456 I N 0.270 121.049 120.570 0.347 0.000 2.226 456 I HA -0.291 3.878 4.170 -0.002 0.000 0.245 456 I C 2.235 178.415 176.117 0.106 0.000 1.100 456 I CA 1.817 63.268 61.300 0.251 0.000 1.374 456 I CB -0.424 37.718 38.000 0.237 0.000 1.057 456 I HN 0.324 nan 8.210 nan 0.000 0.413 457 E N 0.447 120.697 120.200 0.084 0.000 2.110 457 E HA -0.282 4.067 4.350 -0.002 0.000 0.193 457 E C 2.022 178.612 176.600 -0.017 0.000 0.988 457 E CA 1.237 57.659 56.400 0.037 0.000 0.804 457 E CB -0.140 29.579 29.700 0.031 0.000 0.745 457 E HN 0.500 nan 8.360 nan 0.000 0.458 458 E N 1.194 121.361 120.200 -0.056 0.000 2.038 458 E HA -0.215 4.134 4.350 -0.002 0.000 0.195 458 E C 1.880 178.399 176.600 -0.135 0.000 1.000 458 E CA 1.155 57.491 56.400 -0.107 0.000 0.803 458 E CB 0.235 29.840 29.700 -0.160 0.000 0.750 458 E HN -0.044 nan 8.360 nan 0.000 0.448 459 K N 0.377 120.657 120.400 -0.200 0.000 2.097 459 K HA -0.132 4.187 4.320 -0.002 0.000 0.205 459 K C 2.220 178.786 176.600 -0.057 0.000 1.050 459 K CA 0.583 56.771 56.287 -0.166 0.000 0.938 459 K CB -0.535 31.836 32.500 -0.214 0.000 0.718 459 K HN 0.216 nan 8.250 nan 0.000 0.442 460 L N 2.140 123.360 121.223 -0.006 0.000 2.027 460 L HA -0.094 4.245 4.340 -0.002 0.000 0.206 460 L C 1.413 178.290 176.870 0.012 0.000 1.074 460 L CA 1.813 56.683 54.840 0.051 0.000 0.745 460 L CB -0.632 41.499 42.059 0.120 0.000 0.898 460 L HN 0.098 nan 8.230 nan 0.000 0.433 461 N N -0.533 118.155 118.700 -0.019 0.000 2.409 461 N HA -0.076 4.663 4.740 -0.002 0.000 0.179 461 N C 0.828 176.315 175.510 -0.040 0.000 1.032 461 N CA 0.204 53.231 53.050 -0.039 0.000 0.898 461 N CB -0.161 38.296 38.487 -0.050 0.000 0.971 461 N HN 0.561 nan 8.380 nan 0.000 0.441 462 Q N 0.000 119.774 119.800 -0.043 0.000 2.315 462 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 462 Q CA 0.000 55.775 55.803 -0.046 0.000 1.022 462 Q CB 0.000 28.700 28.738 -0.064 0.000 1.108 462 Q HN 0.000 nan 8.270 nan 0.000 0.481