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 1hr9_1_B DATA FIRST_RESID 24 DATA SEQUENCE PGTRTSKLPN GLTIATEYIP NTSSATVGIF VDAGSRAENV KNNGTAHFLQ 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 0.000 177.309 177.300 0.016 0.000 1.155 24 P CA 0.000 63.123 63.100 0.038 0.000 0.800 24 P CB 0.000 31.709 31.700 0.016 0.000 0.726 25 G N 0.238 109.052 108.800 0.023 0.000 2.373 25 G HA2 0.216 4.175 3.960 -0.002 0.000 0.634 25 G HA3 0.216 4.175 3.960 -0.002 0.000 0.634 25 G C -1.051 173.850 174.900 0.001 0.000 1.267 25 G CA -0.568 44.534 45.100 0.003 0.000 1.008 25 G HN 0.431 nan 8.290 nan 0.000 0.497 26 T N 2.490 117.034 114.554 -0.016 0.000 2.738 26 T HA 0.557 4.906 4.350 -0.002 0.000 0.298 26 T C 0.582 175.243 174.700 -0.065 0.000 0.962 26 T CA -0.569 61.518 62.100 -0.022 0.000 0.972 26 T CB 0.651 69.506 68.868 -0.021 0.000 0.928 26 T HN 0.607 nan 8.240 nan 0.000 0.474 27 R N 2.505 122.932 120.500 -0.122 0.000 2.441 27 R HA 0.544 4.883 4.340 -0.002 0.000 0.284 27 R C -0.135 176.022 176.300 -0.238 0.000 1.070 27 R CA -0.438 55.459 56.100 -0.338 0.000 1.047 27 R CB 0.579 30.407 30.300 -0.787 0.000 1.016 27 R HN 0.442 nan 8.270 nan 0.000 0.477 28 T N 0.658 115.107 114.554 -0.175 0.000 2.893 28 T HA 0.455 4.804 4.350 -0.002 0.000 0.293 28 T C -0.792 173.975 174.700 0.112 0.000 1.027 28 T CA -0.450 61.672 62.100 0.037 0.000 0.988 28 T CB 1.888 70.760 68.868 0.007 0.000 1.043 28 T HN 0.490 nan 8.240 nan 0.000 0.461 29 S N 1.725 117.537 115.700 0.186 0.000 2.541 29 S HA 0.564 5.033 4.470 -0.002 0.000 0.271 29 S C -1.172 173.470 174.600 0.071 0.000 1.133 29 S CA -0.907 57.381 58.200 0.147 0.000 0.876 29 S CB 2.150 65.480 63.200 0.216 0.000 1.105 29 S HN 0.546 nan 8.310 nan 0.000 0.470 30 K N 1.206 121.634 120.400 0.045 0.000 2.259 30 K HA 0.620 4.939 4.320 -0.002 0.000 0.252 30 K C -1.370 175.244 176.600 0.024 0.000 0.936 30 K CA -0.760 55.542 56.287 0.026 0.000 0.810 30 K CB 1.209 33.721 32.500 0.020 0.000 1.143 30 K HN 0.309 nan 8.250 nan 0.000 0.427 31 L N 4.171 125.406 121.223 0.021 0.000 2.399 31 L HA 0.344 4.683 4.340 -0.002 0.000 0.265 31 L C -1.411 175.475 176.870 0.026 0.000 1.089 31 L CA -1.895 52.961 54.840 0.027 0.000 0.802 31 L CB 0.873 42.956 42.059 0.039 0.000 1.180 31 L HN 0.573 nan 8.230 nan 0.000 0.454 32 P HA -0.160 nan 4.420 nan 0.000 0.218 32 P C 0.284 177.599 177.300 0.024 0.000 1.146 32 P CA 1.247 64.360 63.100 0.022 0.000 0.813 32 P CB -0.002 31.711 31.700 0.020 0.000 0.778 33 N N -1.154 117.565 118.700 0.031 0.000 2.322 33 N HA 0.068 4.807 4.740 -0.002 0.000 0.194 33 N C 1.391 176.916 175.510 0.026 0.000 1.126 33 N CA 0.766 53.834 53.050 0.030 0.000 0.845 33 N CB -0.477 38.033 38.487 0.039 0.000 0.976 33 N HN 0.260 nan 8.380 nan 0.000 0.475 34 G N -0.032 108.782 108.800 0.022 0.000 2.254 34 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.225 34 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.225 34 G C -0.206 174.700 174.900 0.010 0.000 1.003 34 G CA 0.029 45.139 45.100 0.016 0.000 0.622 34 G HN 0.417 nan 8.290 nan 0.000 0.507 35 L N 3.219 124.448 121.223 0.011 0.000 2.578 35 L HA 0.503 4.842 4.340 -0.002 0.000 0.279 35 L C 0.502 177.359 176.870 -0.021 0.000 1.227 35 L CA 1.070 55.902 54.840 -0.014 0.000 0.900 35 L CB 0.445 42.494 42.059 -0.017 0.000 1.144 35 L HN 0.222 nan 8.230 nan 0.000 0.496 36 T N 6.616 121.149 114.554 -0.035 0.000 2.795 36 T HA 0.511 4.860 4.350 -0.002 0.000 0.282 36 T C -0.112 174.566 174.700 -0.036 0.000 0.980 36 T CA -0.373 61.713 62.100 -0.024 0.000 1.012 36 T CB 0.942 69.796 68.868 -0.023 0.000 0.936 36 T HN 0.320 nan 8.240 nan 0.000 0.457 37 I N 3.032 123.598 120.570 -0.007 0.000 2.337 37 I HA 0.484 4.653 4.170 -0.002 0.000 0.285 37 I C 0.238 176.407 176.117 0.087 0.000 1.041 37 I CA -1.089 60.203 61.300 -0.013 0.000 1.199 37 I CB 0.159 38.114 38.000 -0.076 0.000 1.370 37 I HN 0.673 nan 8.210 nan 0.000 0.470 38 A N 4.813 127.666 122.820 0.055 0.000 2.273 38 A HA 0.725 5.044 4.320 -0.002 0.000 0.315 38 A C 0.066 177.708 177.584 0.098 0.000 1.256 38 A CA -0.356 51.729 52.037 0.080 0.000 0.851 38 A CB 0.864 19.854 19.000 -0.017 0.000 1.172 38 A HN 0.594 nan 8.150 nan 0.000 0.508 39 T N 1.347 116.018 114.554 0.195 0.000 2.912 39 T HA 0.564 4.913 4.350 -0.002 0.000 0.288 39 T C -0.967 173.807 174.700 0.124 0.000 1.030 39 T CA -0.391 61.827 62.100 0.197 0.000 1.020 39 T CB 1.239 70.344 68.868 0.394 0.000 1.056 39 T HN 0.683 nan 8.240 nan 0.000 0.480 40 E N 2.283 122.549 120.200 0.109 0.000 2.343 40 E HA 0.191 4.540 4.350 -0.002 0.000 0.260 40 E C -1.656 175.015 176.600 0.119 0.000 0.908 40 E CA -0.552 55.902 56.400 0.089 0.000 0.814 40 E CB 1.130 30.853 29.700 0.037 0.000 1.302 40 E HN 0.648 nan 8.360 nan 0.000 0.408 41 Y N 5.046 125.366 120.300 0.034 0.000 2.397 41 Y HA 0.227 4.776 4.550 -0.002 0.000 0.335 41 Y C -0.582 175.332 175.900 0.023 0.000 1.213 41 Y CA 0.023 58.144 58.100 0.035 0.000 1.391 41 Y CB 0.532 39.012 38.460 0.034 0.000 1.293 41 Y HN 0.368 nan 8.280 nan 0.000 0.557 42 I N 7.946 128.032 120.570 -0.807 0.000 2.439 42 I HA 0.288 4.457 4.170 -0.002 0.000 0.285 42 I C -2.519 173.057 176.117 -0.902 0.000 1.021 42 I CA -2.621 58.331 61.300 -0.580 0.000 1.091 42 I CB 1.324 39.150 38.000 -0.290 0.000 1.242 42 I HN 0.533 nan 8.210 nan 0.000 0.439 43 P HA 0.163 nan 4.420 nan 0.000 0.269 43 P C -0.314 176.899 177.300 -0.144 0.000 1.209 43 P CA 0.060 63.015 63.100 -0.242 0.000 0.776 43 P CB 0.254 31.976 31.700 0.036 0.000 0.876 44 N N -0.985 117.690 118.700 -0.042 0.000 2.726 44 N HA -0.107 4.632 4.740 -0.002 0.000 0.253 44 N C -0.765 174.717 175.510 -0.047 0.000 1.059 44 N CA 0.520 53.557 53.050 -0.020 0.000 0.701 44 N CB -1.289 37.191 38.487 -0.013 0.000 0.899 44 N HN 0.633 nan 8.380 nan 0.000 0.548 45 T N -4.027 110.495 114.554 -0.054 0.000 2.868 45 T HA 0.630 4.979 4.350 -0.002 0.000 0.306 45 T C 0.212 174.907 174.700 -0.008 0.000 1.224 45 T CA -0.719 61.352 62.100 -0.048 0.000 1.012 45 T CB 2.225 71.033 68.868 -0.100 0.000 1.221 45 T HN -0.067 nan 8.240 nan 0.000 0.499 46 S N 0.412 116.114 115.700 0.004 0.000 2.960 46 S HA 0.446 4.915 4.470 -0.002 0.000 0.256 46 S C 0.177 174.790 174.600 0.022 0.000 1.017 46 S CA -0.285 57.928 58.200 0.021 0.000 1.144 46 S CB 0.118 63.331 63.200 0.021 0.000 1.109 46 S HN 1.093 nan 8.310 nan 0.000 0.638 47 S N 0.686 116.396 115.700 0.018 0.000 2.685 47 S HA 0.997 5.466 4.470 -0.002 0.000 0.282 47 S C -0.681 173.935 174.600 0.026 0.000 1.159 47 S CA -0.624 57.592 58.200 0.027 0.000 0.833 47 S CB 1.951 65.171 63.200 0.034 0.000 1.151 47 S HN 0.529 nan 8.310 nan 0.000 0.485 48 A N 0.108 122.952 122.820 0.041 0.000 2.536 48 A HA 0.858 5.177 4.320 -0.002 0.000 0.293 48 A C -1.101 176.526 177.584 0.071 0.000 1.119 48 A CA -0.797 51.267 52.037 0.046 0.000 0.654 48 A CB 1.073 20.101 19.000 0.047 0.000 1.291 48 A HN 0.908 nan 8.150 nan 0.000 0.439 49 T N 0.441 115.044 114.554 0.082 0.000 2.881 49 T HA 0.622 4.971 4.350 -0.002 0.000 0.290 49 T C -1.217 173.558 174.700 0.124 0.000 1.000 49 T CA -0.333 61.841 62.100 0.123 0.000 0.978 49 T CB 1.428 70.370 68.868 0.123 0.000 0.997 49 T HN 0.887 nan 8.240 nan 0.000 0.443 50 V N 1.976 121.981 119.914 0.151 0.000 2.588 50 V HA 0.917 5.036 4.120 -0.002 0.000 0.304 50 V C 0.279 176.494 176.094 0.201 0.000 1.042 50 V CA -0.628 61.758 62.300 0.142 0.000 0.877 50 V CB 2.027 33.905 31.823 0.092 0.000 0.996 50 V HN 1.076 nan 8.190 nan 0.000 0.425 51 G N 2.977 111.914 108.800 0.229 0.000 2.667 51 G HA2 0.679 4.638 3.960 -0.002 0.000 0.298 51 G HA3 0.679 4.638 3.960 -0.002 0.000 0.298 51 G C -1.913 173.114 174.900 0.213 0.000 1.377 51 G CA -0.646 44.597 45.100 0.240 0.000 0.964 51 G HN 0.560 nan 8.290 nan 0.000 0.493 52 I N 1.077 121.682 120.570 0.058 0.000 2.339 52 I HA 0.695 4.864 4.170 -0.002 0.000 0.290 52 I C -1.473 174.611 176.117 -0.055 0.000 0.994 52 I CA -1.660 59.656 61.300 0.027 0.000 1.191 52 I CB 0.474 38.478 38.000 0.007 0.000 1.343 52 I HN 0.216 nan 8.210 nan 0.000 0.458 53 F N 6.594 126.514 119.950 -0.051 0.000 2.444 53 F HA 0.601 5.127 4.527 -0.002 0.000 0.342 53 F C -0.138 175.636 175.800 -0.044 0.000 1.121 53 F CA -0.766 57.210 58.000 -0.039 0.000 0.997 53 F CB 1.661 40.637 39.000 -0.041 0.000 1.130 53 F HN 0.053 nan 8.300 nan 0.000 0.454 54 V N 1.782 121.756 119.914 0.100 0.000 2.555 54 V HA 0.219 4.338 4.120 -0.002 0.000 0.302 54 V C -0.484 175.684 176.094 0.123 0.000 1.038 54 V CA -0.940 61.399 62.300 0.066 0.000 0.887 54 V CB 1.964 33.767 31.823 -0.033 0.000 0.991 54 V HN 0.634 nan 8.190 nan 0.000 0.434 55 D N 3.303 123.770 120.400 0.111 0.000 2.608 55 D HA 0.512 5.151 4.640 -0.002 0.000 0.224 55 D C 0.360 176.738 176.300 0.129 0.000 1.123 55 D CA 0.625 54.696 54.000 0.118 0.000 1.030 55 D CB 0.495 41.347 40.800 0.086 0.000 1.093 55 D HN 0.658 nan 8.370 nan 0.000 0.497 56 A N 1.764 124.692 122.820 0.181 0.000 2.290 56 A HA 0.848 5.167 4.320 -0.002 0.000 0.204 56 A C 1.264 179.004 177.584 0.259 0.000 2.001 56 A CA 0.361 52.536 52.037 0.230 0.000 1.643 56 A CB -0.370 18.880 19.000 0.417 0.000 1.293 56 A HN 0.945 nan 8.150 nan 0.000 0.474 57 G N -0.939 108.069 108.800 0.346 0.000 2.698 57 G HA2 -0.075 3.885 3.960 -0.002 0.000 0.233 57 G HA3 -0.075 3.885 3.960 -0.002 0.000 0.233 57 G C 0.827 175.892 174.900 0.274 0.000 1.352 57 G CA 0.928 46.189 45.100 0.269 0.000 0.879 57 G HN 1.911 nan 8.290 nan 0.000 0.567 58 S N -0.528 115.275 115.700 0.172 0.000 2.527 58 S HA -0.005 4.464 4.470 -0.002 0.000 0.222 58 S C 1.958 176.620 174.600 0.104 0.000 0.985 58 S CA 1.151 59.435 58.200 0.142 0.000 0.921 58 S CB -0.049 63.200 63.200 0.082 0.000 0.772 58 S HN 1.210 nan 8.310 nan 0.000 0.529 59 R N 1.036 121.578 120.500 0.070 0.000 2.323 59 R HA 0.348 4.687 4.340 -0.002 0.000 0.198 59 R C 1.353 177.674 176.300 0.035 0.000 0.988 59 R CA 0.796 56.902 56.100 0.009 0.000 1.041 59 R CB -0.367 29.896 30.300 -0.062 0.000 0.926 59 R HN 0.377 nan 8.270 nan 0.000 0.476 60 A N 0.739 123.614 122.820 0.092 0.000 2.500 60 A HA 0.200 4.519 4.320 -0.002 0.000 0.267 60 A C -0.318 177.318 177.584 0.087 0.000 1.290 60 A CA -0.527 51.543 52.037 0.055 0.000 0.928 60 A CB 0.076 19.082 19.000 0.010 0.000 1.066 60 A HN 0.431 nan 8.150 nan 0.000 0.516 61 E N -0.005 120.278 120.200 0.138 0.000 2.405 61 E HA 0.458 4.807 4.350 -0.002 0.000 0.249 61 E C -0.599 176.046 176.600 0.074 0.000 1.028 61 E CA -0.829 55.660 56.400 0.148 0.000 0.897 61 E CB 0.684 30.485 29.700 0.168 0.000 1.262 61 E HN 0.576 nan 8.360 nan 0.000 0.442 62 N N -2.098 116.640 118.700 0.063 0.000 3.283 62 N HA 0.209 4.948 4.740 -0.002 0.000 0.338 62 N C 0.320 175.852 175.510 0.036 0.000 1.517 62 N CA -0.706 52.367 53.050 0.038 0.000 0.733 62 N CB 0.203 38.707 38.487 0.029 0.000 1.797 62 N HN 0.148 nan 8.380 nan 0.000 0.637 63 V N -0.209 119.721 119.914 0.027 0.000 2.295 63 V HA -0.146 3.973 4.120 -0.002 0.000 0.246 63 V C 1.786 177.894 176.094 0.024 0.000 1.049 63 V CA 1.567 63.882 62.300 0.024 0.000 1.024 63 V CB -0.680 31.155 31.823 0.020 0.000 0.648 63 V HN 0.594 nan 8.190 nan 0.000 0.447 64 K N -0.160 120.253 120.400 0.021 0.000 2.305 64 K HA 0.004 4.323 4.320 -0.002 0.000 0.199 64 K C 1.831 178.443 176.600 0.020 0.000 1.047 64 K CA 0.639 56.937 56.287 0.017 0.000 0.976 64 K CB -0.583 31.924 32.500 0.011 0.000 0.765 64 K HN 0.568 nan 8.250 nan 0.000 0.474 65 N N 1.429 120.147 118.700 0.031 0.000 2.171 65 N HA -0.109 4.630 4.740 -0.002 0.000 0.184 65 N C 0.390 175.930 175.510 0.050 0.000 1.021 65 N CA -0.030 53.047 53.050 0.045 0.000 0.854 65 N CB 0.049 38.579 38.487 0.073 0.000 0.994 65 N HN 0.209 nan 8.380 nan 0.000 0.426 66 N N -0.255 118.476 118.700 0.053 0.000 1.792 66 N HA -0.208 4.531 4.740 -0.002 0.000 0.321 66 N C 0.446 175.989 175.510 0.054 0.000 1.314 66 N CA 0.772 53.854 53.050 0.053 0.000 0.814 66 N CB -0.059 38.452 38.487 0.040 0.000 1.073 66 N HN 0.556 nan 8.380 nan 0.000 0.503 67 G N 1.793 110.631 108.800 0.063 0.000 2.255 67 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.196 67 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.196 67 G C 0.933 175.886 174.900 0.089 0.000 0.998 67 G CA 0.271 45.426 45.100 0.090 0.000 0.656 67 G HN 0.572 nan 8.290 nan 0.000 0.490 68 T N 1.672 116.228 114.554 0.005 0.000 2.614 68 T HA 0.105 4.454 4.350 -0.002 0.000 0.263 68 T C 2.801 177.355 174.700 -0.242 0.000 1.055 68 T CA 2.887 64.921 62.100 -0.110 0.000 1.162 68 T CB -0.694 68.081 68.868 -0.154 0.000 0.863 68 T HN 1.250 nan 8.240 nan 0.000 0.414 69 A N 1.358 123.884 122.820 -0.490 0.000 1.940 69 A HA -0.302 4.017 4.320 -0.002 0.000 0.221 69 A C 2.126 179.673 177.584 -0.061 0.000 1.190 69 A CA 2.463 54.196 52.037 -0.508 0.000 0.647 69 A CB -1.193 17.670 19.000 -0.227 0.000 0.821 69 A HN 0.812 nan 8.150 nan 0.000 0.457 70 H N -2.693 116.338 119.070 -0.066 0.000 2.326 70 H HA -0.140 4.415 4.556 -0.002 0.000 0.301 70 H C 2.035 177.341 175.328 -0.037 0.000 1.081 70 H CA 1.675 57.701 56.048 -0.038 0.000 1.334 70 H CB -0.276 29.440 29.762 -0.077 0.000 1.385 70 H HN 0.428 nan 8.280 nan 0.000 0.504 71 F N 1.560 121.267 119.950 -0.406 0.000 2.065 71 F HA -0.263 4.263 4.527 -0.002 0.000 0.298 71 F C 2.782 178.469 175.800 -0.190 0.000 1.112 71 F CA 1.489 59.245 58.000 -0.405 0.000 1.212 71 F CB -0.928 37.934 39.000 -0.230 0.000 0.975 71 F HN 0.152 nan 8.300 nan 0.000 0.476 72 L N 0.033 121.359 121.223 0.172 0.000 2.010 72 L HA -0.371 3.968 4.340 -0.002 0.000 0.219 72 L C 2.680 179.705 176.870 0.259 0.000 1.077 72 L CA 2.163 57.097 54.840 0.157 0.000 0.773 72 L CB -0.725 41.355 42.059 0.036 0.000 0.892 72 L HN 0.323 nan 8.230 nan 0.000 0.436 73 Q N -0.896 119.059 119.800 0.258 0.000 2.133 73 Q HA -0.301 4.038 4.340 -0.002 0.000 0.208 73 Q C 2.041 178.278 176.000 0.397 0.000 0.991 73 Q CA 2.193 58.214 55.803 0.363 0.000 0.867 73 Q CB -0.254 28.601 28.738 0.196 0.000 0.911 73 Q HN 0.690 nan 8.270 nan 0.000 0.417 74 H N -0.962 118.127 119.070 0.032 0.000 2.357 74 H HA -0.108 4.447 4.556 -0.002 0.000 0.301 74 H C 2.032 177.440 175.328 0.132 0.000 1.082 74 H CA 0.906 56.935 56.048 -0.032 0.000 1.342 74 H CB 0.402 30.006 29.762 -0.263 0.000 1.389 74 H HN 0.197 nan 8.280 nan 0.000 0.511 75 L N 0.617 122.023 121.223 0.306 0.000 2.141 75 L HA -0.042 4.297 4.340 -0.002 0.000 0.209 75 L C 2.668 179.685 176.870 0.244 0.000 1.094 75 L CA 1.210 56.205 54.840 0.259 0.000 0.763 75 L CB -0.901 41.307 42.059 0.249 0.000 0.908 75 L HN 0.183 nan 8.230 nan 0.000 0.437 76 A N -1.575 121.423 122.820 0.297 0.000 2.131 76 A HA -0.196 4.123 4.320 -0.002 0.000 0.220 76 A C 1.789 179.414 177.584 0.068 0.000 1.158 76 A CA 1.346 53.486 52.037 0.170 0.000 0.665 76 A CB -0.854 18.265 19.000 0.198 0.000 0.795 76 A HN 0.376 nan 8.150 nan 0.000 0.460 77 F N -0.746 119.254 119.950 0.083 0.000 2.727 77 F HA 0.171 4.697 4.527 -0.001 0.000 0.302 77 F C 1.532 177.341 175.800 0.015 0.000 1.097 77 F CA 0.401 58.422 58.000 0.035 0.000 1.330 77 F CB 0.569 39.571 39.000 0.004 0.000 1.084 77 F HN -0.003 nan 8.300 nan 0.000 0.578 78 K N 0.242 120.742 120.400 0.167 0.000 2.374 78 K HA 0.435 4.754 4.320 -0.002 0.000 0.196 78 K C 0.718 177.350 176.600 0.054 0.000 1.023 78 K CA 0.506 56.855 56.287 0.104 0.000 1.103 78 K CB 0.235 32.797 32.500 0.104 0.000 0.848 78 K HN 0.213 nan 8.250 nan 0.000 0.528 79 G N 0.943 109.760 108.800 0.027 0.000 2.326 79 G HA2 0.008 3.967 3.960 -0.002 0.000 0.478 79 G HA3 0.008 3.967 3.960 -0.002 0.000 0.478 79 G C -0.675 174.217 174.900 -0.014 0.000 1.551 79 G CA -0.516 44.584 45.100 0.001 0.000 0.946 79 G HN 0.063 nan 8.290 nan 0.000 0.671 80 T N -1.659 112.877 114.554 -0.030 0.000 2.888 80 T HA 0.602 4.951 4.350 -0.002 0.000 0.288 80 T C 1.004 175.687 174.700 -0.029 0.000 1.063 80 T CA -0.320 61.758 62.100 -0.036 0.000 1.010 80 T CB 1.941 70.772 68.868 -0.063 0.000 1.214 80 T HN 0.557 nan 8.240 nan 0.000 0.533 81 Q N 0.175 119.958 119.800 -0.028 0.000 2.576 81 Q HA -0.005 4.334 4.340 -0.002 0.000 0.218 81 Q C 1.105 177.088 176.000 -0.029 0.000 0.983 81 Q CA 1.020 56.809 55.803 -0.024 0.000 0.920 81 Q CB -0.126 28.599 28.738 -0.021 0.000 0.973 81 Q HN 0.517 nan 8.270 nan 0.000 0.528 82 N N -0.753 117.925 118.700 -0.036 0.000 2.272 82 N HA 0.119 4.858 4.740 -0.002 0.000 0.228 82 N C -0.327 175.162 175.510 -0.035 0.000 1.206 82 N CA 0.170 53.199 53.050 -0.036 0.000 0.855 82 N CB 1.018 39.479 38.487 -0.043 0.000 1.248 82 N HN 0.012 nan 8.380 nan 0.000 0.476 83 R N 1.598 122.073 120.500 -0.041 0.000 2.575 83 R HA 0.424 4.763 4.340 -0.002 0.000 0.293 83 R C -2.705 173.576 176.300 -0.031 0.000 0.983 83 R CA -1.446 54.630 56.100 -0.039 0.000 0.887 83 R CB 2.586 32.853 30.300 -0.055 0.000 1.184 83 R HN -0.022 nan 8.270 nan 0.000 0.445 84 P HA -0.020 nan 4.420 nan 0.000 0.276 84 P C -0.019 177.277 177.300 -0.007 0.000 1.244 84 P CA -0.272 62.822 63.100 -0.011 0.000 0.801 84 P CB 1.152 32.847 31.700 -0.007 0.000 1.006 85 Q N 1.244 121.048 119.800 0.006 0.000 2.012 85 Q HA -0.286 4.053 4.340 -0.002 0.000 0.211 85 Q C 1.864 177.874 176.000 0.016 0.000 1.009 85 Q CA 2.008 57.823 55.803 0.021 0.000 0.866 85 Q CB -0.379 28.381 28.738 0.037 0.000 0.945 85 Q HN 0.463 nan 8.270 nan 0.000 0.414 86 Q N -0.650 119.157 119.800 0.012 0.000 2.500 86 Q HA -0.096 4.243 4.340 -0.002 0.000 0.213 86 Q C 1.579 177.578 176.000 -0.003 0.000 0.974 86 Q CA 1.111 56.918 55.803 0.008 0.000 0.918 86 Q CB -0.064 28.677 28.738 0.005 0.000 0.980 86 Q HN 0.563 nan 8.270 nan 0.000 0.505 87 G N 0.452 109.246 108.800 -0.009 0.000 2.453 87 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.215 87 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.215 87 G C 1.425 176.308 174.900 -0.028 0.000 1.147 87 G CA 0.146 45.235 45.100 -0.019 0.000 0.802 87 G HN 0.313 nan 8.290 nan 0.000 0.535 88 I N 0.775 121.326 120.570 -0.031 0.000 2.163 88 I HA -0.116 4.053 4.170 -0.002 0.000 0.240 88 I C 2.694 178.793 176.117 -0.030 0.000 1.081 88 I CA 1.170 62.441 61.300 -0.048 0.000 1.353 88 I CB -0.412 37.548 38.000 -0.067 0.000 1.054 88 I HN 0.219 nan 8.210 nan 0.000 0.407 89 E N 1.041 121.240 120.200 -0.002 0.000 2.035 89 E HA -0.280 4.069 4.350 -0.002 0.000 0.204 89 E C 2.265 178.858 176.600 -0.013 0.000 1.025 89 E CA 1.382 57.787 56.400 0.008 0.000 0.835 89 E CB -0.400 29.313 29.700 0.020 0.000 0.764 89 E HN 0.335 nan 8.360 nan 0.000 0.457 90 L N 1.325 122.539 121.223 -0.015 0.000 2.127 90 L HA -0.198 4.141 4.340 -0.002 0.000 0.211 90 L C 2.267 179.118 176.870 -0.032 0.000 1.089 90 L CA 1.724 56.551 54.840 -0.021 0.000 0.757 90 L CB -0.611 41.438 42.059 -0.017 0.000 0.899 90 L HN 0.250 nan 8.230 nan 0.000 0.434 91 E N -0.424 119.753 120.200 -0.037 0.000 2.028 91 E HA -0.219 4.130 4.350 -0.002 0.000 0.191 91 E C 2.266 178.830 176.600 -0.059 0.000 0.988 91 E CA 0.957 57.329 56.400 -0.047 0.000 0.799 91 E CB 0.163 29.830 29.700 -0.054 0.000 0.755 91 E HN 0.330 nan 8.360 nan 0.000 0.447 92 I N 1.520 122.052 120.570 -0.065 0.000 2.163 92 I HA -0.257 3.912 4.170 -0.002 0.000 0.243 92 I C 2.224 178.279 176.117 -0.103 0.000 1.085 92 I CA 1.523 62.773 61.300 -0.084 0.000 1.347 92 I CB -1.065 36.892 38.000 -0.073 0.000 1.044 92 I HN 0.242 nan 8.210 nan 0.000 0.408 93 E N 0.541 120.693 120.200 -0.081 0.000 2.204 93 E HA -0.202 4.147 4.350 -0.002 0.000 0.195 93 E C 1.699 178.257 176.600 -0.069 0.000 0.990 93 E CA 0.701 57.052 56.400 -0.083 0.000 0.821 93 E CB -0.045 29.627 29.700 -0.047 0.000 0.750 93 E HN 0.495 nan 8.360 nan 0.000 0.477 94 N N 0.670 119.336 118.700 -0.056 0.000 2.354 94 N HA -0.069 4.670 4.740 -0.002 0.000 0.179 94 N C 1.839 177.320 175.510 -0.048 0.000 1.021 94 N CA 0.748 53.771 53.050 -0.044 0.000 0.887 94 N CB 0.080 38.546 38.487 -0.036 0.000 0.974 94 N HN 0.363 nan 8.380 nan 0.000 0.437 95 I N -3.550 116.983 120.570 -0.062 0.000 3.883 95 I HA 0.371 4.541 4.170 -0.002 0.000 0.326 95 I C 0.675 176.747 176.117 -0.076 0.000 1.283 95 I CA -0.086 61.178 61.300 -0.060 0.000 1.161 95 I CB -0.241 37.722 38.000 -0.061 0.000 1.012 95 I HN -0.111 nan 8.210 nan 0.000 0.421 96 G N 2.003 110.738 108.800 -0.108 0.000 2.353 96 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.294 96 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.294 96 G C -0.100 174.656 174.900 -0.240 0.000 1.077 96 G CA 0.384 45.391 45.100 -0.155 0.000 1.098 96 G HN 0.474 nan 8.290 nan 0.000 0.511 97 S N -0.236 115.278 115.700 -0.310 0.000 2.798 97 S HA 0.915 5.384 4.470 -0.002 0.000 0.312 97 S C -0.362 173.897 174.600 -0.568 0.000 1.122 97 S CA -0.881 57.144 58.200 -0.292 0.000 0.949 97 S CB 1.496 64.619 63.200 -0.128 0.000 1.235 97 S HN 0.485 nan 8.310 nan 0.000 0.552 98 H N -0.120 118.953 119.070 0.005 0.000 2.894 98 H HA 0.521 5.076 4.556 -0.001 0.000 0.367 98 H C -1.608 173.700 175.328 -0.034 0.000 1.144 98 H CA -0.570 55.478 56.048 -0.001 0.000 1.180 98 H CB 1.597 31.370 29.762 0.018 0.000 1.758 98 H HN 0.200 nan 8.280 nan 0.000 0.541 99 L N 2.839 124.111 121.223 0.081 0.000 2.341 99 L HA 0.413 4.752 4.340 -0.002 0.000 0.278 99 L C -0.273 176.596 176.870 -0.002 0.000 1.005 99 L CA -0.225 54.626 54.840 0.018 0.000 0.818 99 L CB 1.142 43.257 42.059 0.094 0.000 1.259 99 L HN 0.594 nan 8.230 nan 0.000 0.418 100 N N 1.999 120.526 118.700 -0.289 0.000 2.825 100 N HA 0.897 5.636 4.740 -0.002 0.000 0.253 100 N C -1.819 173.488 175.510 -0.339 0.000 1.426 100 N CA -0.428 52.429 53.050 -0.321 0.000 0.851 100 N CB 2.665 40.883 38.487 -0.447 0.000 1.470 100 N HN 0.630 nan 8.380 nan 0.000 0.517 101 A N 0.511 123.254 122.820 -0.129 0.000 2.605 101 A HA 0.643 4.963 4.320 -0.002 0.000 0.294 101 A C -2.134 175.430 177.584 -0.033 0.000 1.062 101 A CA -0.591 51.324 52.037 -0.204 0.000 0.682 101 A CB 0.985 19.689 19.000 -0.493 0.000 1.278 101 A HN 0.657 nan 8.150 nan 0.000 0.410 102 Y N -1.858 118.368 120.300 -0.124 0.000 2.655 102 Y HA 0.900 5.449 4.550 -0.001 0.000 0.336 102 Y C -0.552 175.324 175.900 -0.040 0.000 1.154 102 Y CA -1.003 57.070 58.100 -0.045 0.000 1.055 102 Y CB 1.197 39.660 38.460 0.006 0.000 1.295 102 Y HN 0.558 nan 8.280 nan 0.000 0.465 103 T N 2.109 116.818 114.554 0.259 0.000 2.879 103 T HA 0.596 4.945 4.350 -0.002 0.000 0.290 103 T C -0.802 174.039 174.700 0.236 0.000 0.993 103 T CA -0.708 61.503 62.100 0.186 0.000 0.975 103 T CB 1.191 70.150 68.868 0.151 0.000 0.981 103 T HN 0.942 nan 8.240 nan 0.000 0.439 104 S N 2.687 118.544 115.700 0.262 0.000 2.759 104 S HA 0.538 5.007 4.470 -0.002 0.000 0.310 104 S C 1.103 175.812 174.600 0.181 0.000 1.123 104 S CA -1.102 57.235 58.200 0.229 0.000 0.959 104 S CB 1.647 65.037 63.200 0.316 0.000 1.172 104 S HN 0.627 nan 8.310 nan 0.000 0.539 105 R N 0.433 121.031 120.500 0.163 0.000 2.096 105 R HA -0.029 4.310 4.340 -0.002 0.000 0.235 105 R C 1.850 178.222 176.300 0.121 0.000 1.127 105 R CA 1.740 57.900 56.100 0.101 0.000 0.968 105 R CB -0.267 30.050 30.300 0.028 0.000 0.861 105 R HN 0.742 nan 8.270 nan 0.000 0.440 106 E N -0.243 120.086 120.200 0.215 0.000 2.250 106 E HA 0.006 4.355 4.350 -0.002 0.000 0.192 106 E C -0.313 176.421 176.600 0.222 0.000 0.986 106 E CA 0.434 56.970 56.400 0.227 0.000 0.849 106 E CB 0.317 30.233 29.700 0.359 0.000 0.797 106 E HN 0.366 nan 8.360 nan 0.000 0.482 107 N N -1.270 117.571 118.700 0.236 0.000 2.732 107 N HA 0.285 5.024 4.740 -0.002 0.000 0.259 107 N C -1.420 174.177 175.510 0.146 0.000 1.402 107 N CA -0.662 52.509 53.050 0.201 0.000 0.829 107 N CB 1.926 40.539 38.487 0.211 0.000 1.495 107 N HN -0.272 nan 8.380 nan 0.000 0.511 108 T N 0.341 114.950 114.554 0.092 0.000 2.824 108 T HA 0.675 5.024 4.350 -0.002 0.000 0.282 108 T C -1.093 173.500 174.700 -0.179 0.000 0.993 108 T CA -0.540 61.566 62.100 0.011 0.000 0.967 108 T CB 1.227 70.231 68.868 0.226 0.000 0.960 108 T HN 0.242 nan 8.240 nan 0.000 0.441 109 V N 3.609 123.209 119.914 -0.523 0.000 2.577 109 V HA 0.535 4.654 4.120 -0.002 0.000 0.303 109 V C -1.561 174.194 176.094 -0.566 0.000 1.042 109 V CA -0.983 60.894 62.300 -0.705 0.000 0.872 109 V CB 1.442 32.455 31.823 -1.350 0.000 0.998 109 V HN 0.834 nan 8.190 nan 0.000 0.423 110 Y N 4.813 124.952 120.300 -0.269 0.000 2.391 110 Y HA 0.791 5.340 4.550 -0.001 0.000 0.341 110 Y C -0.324 175.548 175.900 -0.045 0.000 0.965 110 Y CA -0.914 57.116 58.100 -0.117 0.000 1.067 110 Y CB 2.020 40.426 38.460 -0.090 0.000 1.199 110 Y HN 0.758 nan 8.280 nan 0.000 0.450 111 Y N 0.030 120.345 120.300 0.026 0.000 2.609 111 Y HA 0.968 5.517 4.550 -0.002 0.000 0.336 111 Y C -1.540 174.405 175.900 0.075 0.000 1.129 111 Y CA -1.874 56.243 58.100 0.027 0.000 1.040 111 Y CB 1.082 39.539 38.460 -0.006 0.000 1.310 111 Y HN 0.698 nan 8.280 nan 0.000 0.460 112 A N 2.061 124.996 122.820 0.191 0.000 2.498 112 A HA 0.834 5.153 4.320 -0.002 0.000 0.298 112 A C -1.593 176.111 177.584 0.200 0.000 1.075 112 A CA -1.289 50.814 52.037 0.109 0.000 0.714 112 A CB 1.864 20.883 19.000 0.032 0.000 1.299 112 A HN 0.704 nan 8.150 nan 0.000 0.407 113 K N 0.810 121.321 120.400 0.186 0.000 2.270 113 K HA 0.753 5.072 4.320 -0.002 0.000 0.255 113 K C -0.792 175.878 176.600 0.116 0.000 0.936 113 K CA -0.343 56.056 56.287 0.186 0.000 0.809 113 K CB 2.025 34.676 32.500 0.252 0.000 1.131 113 K HN 0.974 nan 8.250 nan 0.000 0.427 114 S N 1.122 116.868 115.700 0.076 0.000 2.615 114 S HA 0.409 4.878 4.470 -0.002 0.000 0.268 114 S C -1.007 173.607 174.600 0.024 0.000 1.146 114 S CA -1.109 57.107 58.200 0.027 0.000 0.818 114 S CB 0.325 63.518 63.200 -0.012 0.000 1.111 114 S HN 0.288 nan 8.310 nan 0.000 0.465 115 L N 2.431 123.658 121.223 0.007 0.000 2.473 115 L HA 0.260 4.599 4.340 -0.002 0.000 0.268 115 L C 2.435 179.309 176.870 0.006 0.000 1.215 115 L CA -0.060 54.786 54.840 0.011 0.000 0.823 115 L CB 0.052 42.113 42.059 0.004 0.000 1.099 115 L HN 0.968 nan 8.230 nan 0.000 0.483 116 Q N 0.360 120.170 119.800 0.017 0.000 2.135 116 Q HA -0.255 4.084 4.340 -0.002 0.000 0.204 116 Q C 1.208 177.211 176.000 0.005 0.000 0.981 116 Q CA 1.930 57.746 55.803 0.021 0.000 0.856 116 Q CB -0.331 28.433 28.738 0.043 0.000 0.902 116 Q HN 0.747 nan 8.270 nan 0.000 0.425 117 E N 1.829 122.031 120.200 0.003 0.000 2.130 117 E HA -0.175 4.174 4.350 -0.002 0.000 0.196 117 E C 1.096 177.675 176.600 -0.035 0.000 0.998 117 E CA 1.576 57.973 56.400 -0.005 0.000 0.806 117 E CB -0.094 29.605 29.700 -0.002 0.000 0.738 117 E HN 0.512 nan 8.360 nan 0.000 0.459 118 D N 0.099 120.473 120.400 -0.044 0.000 2.319 118 D HA 0.002 4.641 4.640 -0.002 0.000 0.230 118 D C 1.329 177.563 176.300 -0.111 0.000 1.094 118 D CA 0.056 54.010 54.000 -0.076 0.000 0.856 118 D CB 0.144 40.906 40.800 -0.064 0.000 0.915 118 D HN 0.125 nan 8.370 nan 0.000 0.517 119 I N 2.243 122.747 120.570 -0.109 0.000 2.118 119 I HA -0.197 3.972 4.170 -0.002 0.000 0.241 119 I C -0.264 175.694 176.117 -0.266 0.000 1.070 119 I CA 1.476 62.696 61.300 -0.133 0.000 1.327 119 I CB -2.432 35.513 38.000 -0.091 0.000 1.034 119 I HN 0.075 nan 8.210 nan 0.000 0.405 120 P HA -0.199 nan 4.420 nan 0.000 0.214 120 P C 1.621 178.650 177.300 -0.452 0.000 1.162 120 P CA 1.631 64.288 63.100 -0.739 0.000 0.874 120 P CB -0.118 30.830 31.700 -1.254 0.000 0.784 121 K N 0.856 121.072 120.400 -0.306 0.000 2.228 121 K HA -0.165 4.154 4.320 -0.002 0.000 0.205 121 K C 1.977 178.434 176.600 -0.238 0.000 1.045 121 K CA 1.907 58.054 56.287 -0.235 0.000 0.931 121 K CB -1.111 31.301 32.500 -0.146 0.000 0.727 121 K HN 0.078 nan 8.250 nan 0.000 0.458 122 A N -0.268 122.427 122.820 -0.207 0.000 1.903 122 A HA 0.035 4.354 4.320 -0.002 0.000 0.213 122 A C 2.240 179.732 177.584 -0.152 0.000 1.185 122 A CA 1.124 53.073 52.037 -0.147 0.000 0.628 122 A CB -0.422 18.528 19.000 -0.084 0.000 0.830 122 A HN 0.108 nan 8.150 nan 0.000 0.446 123 V N 1.035 120.841 119.914 -0.181 0.000 2.490 123 V HA -0.241 3.878 4.120 -0.002 0.000 0.250 123 V C 2.318 178.245 176.094 -0.278 0.000 1.061 123 V CA 2.393 64.640 62.300 -0.088 0.000 1.064 123 V CB -0.765 31.043 31.823 -0.025 0.000 0.670 123 V HN 0.716 nan 8.190 nan 0.000 0.461 124 D N 0.702 120.717 120.400 -0.642 0.000 2.077 124 D HA -0.175 4.464 4.640 -0.002 0.000 0.193 124 D C 1.967 178.018 176.300 -0.416 0.000 0.989 124 D CA 1.816 55.270 54.000 -0.911 0.000 0.831 124 D CB -0.276 40.023 40.800 -0.835 0.000 0.979 124 D HN 0.379 nan 8.370 nan 0.000 0.449 125 I N 0.161 120.556 120.570 -0.290 0.000 2.335 125 I HA -0.248 3.921 4.170 -0.002 0.000 0.251 125 I C 2.540 178.538 176.117 -0.198 0.000 1.129 125 I CA 0.522 61.696 61.300 -0.211 0.000 1.402 125 I CB -0.255 37.641 38.000 -0.174 0.000 1.069 125 I HN 0.164 nan 8.210 nan 0.000 0.424 126 L N 0.444 121.580 121.223 -0.145 0.000 1.994 126 L HA -0.229 4.110 4.340 -0.002 0.000 0.208 126 L C 2.930 179.727 176.870 -0.122 0.000 1.071 126 L CA 1.996 56.794 54.840 -0.070 0.000 0.745 126 L CB -0.589 41.529 42.059 0.098 0.000 0.892 126 L HN 0.379 nan 8.230 nan 0.000 0.431 127 S N -0.959 114.595 115.700 -0.243 0.000 2.370 127 S HA -0.278 4.191 4.470 -0.002 0.000 0.226 127 S C 1.639 176.036 174.600 -0.338 0.000 1.033 127 S CA 1.614 59.429 58.200 -0.642 0.000 1.011 127 S CB -0.595 61.859 63.200 -1.244 0.000 0.852 127 S HN 0.439 nan 8.310 nan 0.000 0.457 128 D N 1.591 121.833 120.400 -0.265 0.000 2.092 128 D HA -0.073 4.566 4.640 -0.002 0.000 0.193 128 D C 1.778 177.974 176.300 -0.173 0.000 0.994 128 D CA 1.719 55.608 54.000 -0.186 0.000 0.828 128 D CB -0.377 40.324 40.800 -0.164 0.000 0.963 128 D HN 0.535 nan 8.370 nan 0.000 0.450 129 I N -0.155 120.279 120.570 -0.226 0.000 2.394 129 I HA -0.160 4.010 4.170 -0.002 0.000 0.251 129 I C 2.209 178.147 176.117 -0.298 0.000 1.136 129 I CA 0.337 61.478 61.300 -0.265 0.000 1.425 129 I CB -0.153 37.627 38.000 -0.367 0.000 1.079 129 I HN 0.165 nan 8.210 nan 0.000 0.425 130 L N 0.498 121.509 121.223 -0.354 0.000 2.109 130 L HA -0.145 4.194 4.340 -0.002 0.000 0.207 130 L C 2.418 179.278 176.870 -0.017 0.000 1.086 130 L CA 2.347 56.978 54.840 -0.349 0.000 0.760 130 L CB -0.568 41.284 42.059 -0.345 0.000 0.910 130 L HN 0.395 nan 8.230 nan 0.000 0.437 131 T N -3.882 110.671 114.554 -0.002 0.000 3.234 131 T HA 0.028 4.377 4.350 -0.002 0.000 0.235 131 T C 1.286 176.024 174.700 0.062 0.000 0.971 131 T CA -0.056 62.105 62.100 0.101 0.000 1.292 131 T CB -0.494 68.461 68.868 0.144 0.000 0.994 131 T HN 0.139 nan 8.240 nan 0.000 0.412 132 K N 3.546 123.964 120.400 0.030 0.000 3.277 132 K HA 0.202 4.521 4.320 -0.002 0.000 0.291 132 K C 0.020 176.611 176.600 -0.016 0.000 0.994 132 K CA -0.224 56.067 56.287 0.006 0.000 1.147 132 K CB -0.442 32.047 32.500 -0.020 0.000 1.185 132 K HN 0.541 nan 8.250 nan 0.000 0.422 133 S N -1.143 114.553 115.700 -0.006 0.000 2.513 133 S HA 0.122 4.591 4.470 -0.002 0.000 0.276 133 S C 1.444 176.047 174.600 0.006 0.000 1.254 133 S CA -1.012 57.184 58.200 -0.007 0.000 1.053 133 S CB 1.761 64.965 63.200 0.007 0.000 0.958 133 S HN -0.010 nan 8.310 nan 0.000 0.491 134 V N 3.312 123.229 119.914 0.005 0.000 2.287 134 V HA -0.167 3.952 4.120 -0.002 0.000 0.248 134 V C 1.321 177.424 176.094 0.014 0.000 1.053 134 V CA 1.558 63.863 62.300 0.008 0.000 1.027 134 V CB -1.369 30.460 31.823 0.009 0.000 0.646 134 V HN 0.960 nan 8.190 nan 0.000 0.447 135 L N 0.604 121.844 121.223 0.028 0.000 3.601 135 L HA -0.200 4.139 4.340 -0.002 0.000 0.469 135 L C 0.146 177.027 176.870 0.019 0.000 1.294 135 L CA 0.091 54.948 54.840 0.029 0.000 0.829 135 L CB -1.825 40.240 42.059 0.009 0.000 1.628 135 L HN 0.484 nan 8.230 nan 0.000 0.868 136 D N 0.352 120.768 120.400 0.028 0.000 2.455 136 D HA 0.055 4.694 4.640 -0.002 0.000 0.241 136 D C 1.257 177.570 176.300 0.022 0.000 1.138 136 D CA 0.372 54.385 54.000 0.021 0.000 0.877 136 D CB 0.722 41.537 40.800 0.025 0.000 1.187 136 D HN 0.260 nan 8.370 nan 0.000 0.451 137 N N 1.428 120.134 118.700 0.010 0.000 2.223 137 N HA -0.170 4.569 4.740 -0.002 0.000 0.185 137 N C 1.575 177.097 175.510 0.020 0.000 1.016 137 N CA 1.000 54.053 53.050 0.005 0.000 0.863 137 N CB -0.025 38.459 38.487 -0.004 0.000 0.983 137 N HN 0.380 nan 8.380 nan 0.000 0.429 138 S N 0.158 115.872 115.700 0.024 0.000 2.356 138 S HA -0.055 4.414 4.470 -0.002 0.000 0.223 138 S C 1.977 176.606 174.600 0.047 0.000 1.032 138 S CA 1.183 59.401 58.200 0.030 0.000 1.005 138 S CB -0.366 62.848 63.200 0.024 0.000 0.867 138 S HN 0.378 nan 8.310 nan 0.000 0.449 139 A N 1.941 124.795 122.820 0.056 0.000 1.858 139 A HA 0.065 4.384 4.320 -0.002 0.000 0.216 139 A C 2.052 179.712 177.584 0.127 0.000 1.190 139 A CA 1.516 53.602 52.037 0.081 0.000 0.617 139 A CB -1.005 18.044 19.000 0.083 0.000 0.827 139 A HN 0.634 nan 8.150 nan 0.000 0.443 140 I N -0.204 120.441 120.570 0.125 0.000 2.908 140 I HA -0.219 3.950 4.170 -0.002 0.000 0.271 140 I C 1.864 178.090 176.117 0.181 0.000 1.275 140 I CA 0.985 62.384 61.300 0.165 0.000 1.446 140 I CB -0.317 37.683 38.000 0.000 0.000 1.092 140 I HN 0.365 nan 8.210 nan 0.000 0.482 141 E N 0.278 120.554 120.200 0.127 0.000 2.256 141 E HA 0.061 4.410 4.350 -0.002 0.000 0.198 141 E C 2.126 178.786 176.600 0.101 0.000 0.908 141 E CA 0.263 56.726 56.400 0.106 0.000 0.915 141 E CB -0.002 29.733 29.700 0.057 0.000 0.890 141 E HN 0.383 nan 8.360 nan 0.000 0.484 142 R N 1.011 121.559 120.500 0.080 0.000 2.120 142 R HA -0.111 4.228 4.340 -0.002 0.000 0.234 142 R C 2.079 178.408 176.300 0.048 0.000 1.123 142 R CA 1.110 57.242 56.100 0.054 0.000 0.975 142 R CB 0.029 30.353 30.300 0.041 0.000 0.866 142 R HN -0.014 nan 8.270 nan 0.000 0.446 143 E N 0.899 121.144 120.200 0.074 0.000 2.077 143 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 143 E C 1.676 178.209 176.600 -0.112 0.000 0.989 143 E CA 1.330 57.718 56.400 -0.020 0.000 0.800 143 E CB 0.049 29.738 29.700 -0.019 0.000 0.746 143 E HN 0.167 nan 8.360 nan 0.000 0.452 144 R N 0.455 120.992 120.500 0.062 0.000 2.185 144 R HA -0.184 4.155 4.340 -0.002 0.000 0.247 144 R C 1.956 178.252 176.300 -0.007 0.000 1.159 144 R CA 1.480 57.624 56.100 0.074 0.000 0.988 144 R CB -0.295 30.112 30.300 0.179 0.000 0.871 144 R HN 0.298 nan 8.270 nan 0.000 0.458 145 D N 0.009 120.405 120.400 -0.006 0.000 2.183 145 D HA -0.053 4.586 4.640 -0.002 0.000 0.205 145 D C 1.815 178.097 176.300 -0.029 0.000 0.962 145 D CA 0.689 54.683 54.000 -0.009 0.000 0.849 145 D CB 0.337 41.139 40.800 0.003 0.000 0.978 145 D HN 0.003 nan 8.370 nan 0.000 0.488 146 V N 1.910 121.798 119.914 -0.043 0.000 2.295 146 V HA -0.230 3.889 4.120 -0.002 0.000 0.246 146 V C 2.571 178.640 176.094 -0.042 0.000 1.049 146 V CA 0.961 63.244 62.300 -0.029 0.000 1.024 146 V CB -0.368 31.449 31.823 -0.010 0.000 0.648 146 V HN 0.285 nan 8.190 nan 0.000 0.447 147 I N -0.219 120.263 120.570 -0.146 0.000 2.454 147 I HA -0.186 3.983 4.170 -0.002 0.000 0.254 147 I C 2.320 178.396 176.117 -0.069 0.000 1.156 147 I CA 1.509 62.700 61.300 -0.181 0.000 1.433 147 I CB -1.066 36.703 38.000 -0.385 0.000 1.082 147 I HN 0.252 nan 8.210 nan 0.000 0.432 148 I N 0.446 120.988 120.570 -0.047 0.000 2.333 148 I HA -0.180 3.989 4.170 -0.002 0.000 0.246 148 I C 2.669 178.777 176.117 -0.014 0.000 1.106 148 I CA 0.991 62.280 61.300 -0.019 0.000 1.411 148 I CB -1.183 36.813 38.000 -0.006 0.000 1.082 148 I HN 0.161 nan 8.210 nan 0.000 0.420 149 R N 1.040 121.531 120.500 -0.014 0.000 2.083 149 R HA -0.211 4.128 4.340 -0.002 0.000 0.237 149 R C 2.269 178.562 176.300 -0.012 0.000 1.137 149 R CA 1.699 57.792 56.100 -0.011 0.000 0.951 149 R CB -0.277 30.016 30.300 -0.010 0.000 0.851 149 R HN 0.365 nan 8.270 nan 0.000 0.434 150 E N -0.753 119.445 120.200 -0.003 0.000 2.038 150 E HA -0.248 4.101 4.350 -0.002 0.000 0.195 150 E C 1.879 178.467 176.600 -0.020 0.000 1.000 150 E CA 1.702 58.104 56.400 0.003 0.000 0.803 150 E CB -0.209 29.520 29.700 0.048 0.000 0.750 150 E HN 0.267 nan 8.360 nan 0.000 0.448 151 S N 0.188 115.876 115.700 -0.020 0.000 2.365 151 S HA -0.248 4.221 4.470 -0.002 0.000 0.225 151 S C 1.740 176.323 174.600 -0.028 0.000 1.039 151 S CA 1.830 60.014 58.200 -0.028 0.000 1.033 151 S CB -0.319 62.871 63.200 -0.018 0.000 0.887 151 S HN 0.305 nan 8.310 nan 0.000 0.447 152 E N 0.006 120.194 120.200 -0.021 0.000 2.267 152 E HA -0.137 4.212 4.350 -0.002 0.000 0.197 152 E C 2.130 178.708 176.600 -0.036 0.000 0.998 152 E CA 1.047 57.434 56.400 -0.021 0.000 0.830 152 E CB -0.029 29.663 29.700 -0.014 0.000 0.751 152 E HN 0.512 nan 8.360 nan 0.000 0.491 153 E N 0.211 120.386 120.200 -0.042 0.000 2.051 153 E HA -0.083 4.266 4.350 -0.002 0.000 0.189 153 E C 2.318 178.869 176.600 -0.081 0.000 0.979 153 E CA 0.445 56.810 56.400 -0.059 0.000 0.803 153 E CB -0.293 29.377 29.700 -0.050 0.000 0.761 153 E HN 0.097 nan 8.360 nan 0.000 0.451 154 V N 2.691 122.563 119.914 -0.071 0.000 2.392 154 V HA -0.232 3.887 4.120 -0.002 0.000 0.249 154 V C 1.414 177.454 176.094 -0.090 0.000 1.059 154 V CA 1.948 64.200 62.300 -0.080 0.000 1.051 154 V CB -0.481 31.300 31.823 -0.069 0.000 0.658 154 V HN 0.163 nan 8.190 nan 0.000 0.455 155 D N -0.242 120.117 120.400 -0.068 0.000 2.378 155 D HA -0.100 4.539 4.640 -0.002 0.000 0.222 155 D C 1.879 178.103 176.300 -0.128 0.000 0.980 155 D CA 0.778 54.749 54.000 -0.049 0.000 0.907 155 D CB -0.080 40.717 40.800 -0.006 0.000 0.899 155 D HN 0.490 nan 8.370 nan 0.000 0.527 156 K N -0.368 119.905 120.400 -0.211 0.000 2.367 156 K HA 0.221 4.540 4.320 -0.002 0.000 0.194 156 K C 0.648 176.864 176.600 -0.640 0.000 1.027 156 K CA 0.035 56.096 56.287 -0.376 0.000 1.075 156 K CB 0.533 32.905 32.500 -0.215 0.000 0.845 156 K HN 0.054 nan 8.250 nan 0.000 0.529 157 M N 1.619 120.964 119.600 -0.426 0.000 2.754 157 M HA 0.176 4.655 4.480 -0.002 0.000 0.327 157 M C -0.334 175.791 176.300 -0.293 0.000 1.288 157 M CA -0.466 54.628 55.300 -0.344 0.000 1.324 157 M CB 0.325 32.825 32.600 -0.166 0.000 1.169 157 M HN -0.004 nan 8.290 nan 0.000 0.494 158 Y N 0.915 121.123 120.300 -0.153 0.000 2.139 158 Y HA -0.346 4.203 4.550 -0.002 0.000 0.282 158 Y C 2.306 178.079 175.900 -0.212 0.000 1.179 158 Y CA 1.937 59.867 58.100 -0.283 0.000 1.161 158 Y CB -0.895 37.119 38.460 -0.742 0.000 0.970 158 Y HN 0.640 nan 8.280 nan 0.000 0.511 159 D N 0.001 120.403 120.400 0.004 0.000 2.104 159 D HA -0.186 4.453 4.640 -0.002 0.000 0.194 159 D C 1.568 177.815 176.300 -0.089 0.000 0.994 159 D CA 1.546 55.458 54.000 -0.146 0.000 0.830 159 D CB -0.511 40.204 40.800 -0.142 0.000 0.959 159 D HN 0.325 nan 8.370 nan 0.000 0.452 160 E N 0.624 120.822 120.200 -0.003 0.000 2.085 160 E HA -0.099 4.250 4.350 -0.002 0.000 0.194 160 E C 2.581 179.210 176.600 0.047 0.000 0.994 160 E CA 0.518 56.941 56.400 0.038 0.000 0.801 160 E CB -0.394 29.293 29.700 -0.022 0.000 0.743 160 E HN 0.276 nan 8.360 nan 0.000 0.453 161 V N 1.175 121.108 119.914 0.032 0.000 2.233 161 V HA -0.243 3.876 4.120 -0.002 0.000 0.247 161 V C 2.652 178.840 176.094 0.158 0.000 1.050 161 V CA 1.622 63.984 62.300 0.104 0.000 1.010 161 V CB -0.752 31.151 31.823 0.135 0.000 0.637 161 V HN 0.057 nan 8.190 nan 0.000 0.444 162 V N -0.644 119.294 119.914 0.040 0.000 2.324 162 V HA -0.295 3.824 4.120 -0.002 0.000 0.250 162 V C 2.234 178.311 176.094 -0.028 0.000 1.060 162 V CA 2.313 64.594 62.300 -0.032 0.000 1.042 162 V CB -0.807 30.940 31.823 -0.128 0.000 0.650 162 V HN 0.449 nan 8.190 nan 0.000 0.450 163 F N 0.116 120.075 119.950 0.015 0.000 2.234 163 F HA -0.077 4.449 4.527 -0.002 0.000 0.299 163 F C 2.248 178.085 175.800 0.061 0.000 1.087 163 F CA 1.113 59.108 58.000 -0.009 0.000 1.340 163 F CB -0.673 38.243 39.000 -0.139 0.000 1.031 163 F HN 0.208 nan 8.300 nan 0.000 0.500 164 D N -0.790 119.722 120.400 0.187 0.000 2.097 164 D HA -0.175 4.464 4.640 -0.002 0.000 0.195 164 D C 2.115 178.472 176.300 0.095 0.000 0.989 164 D CA 1.568 55.610 54.000 0.070 0.000 0.827 164 D CB -0.452 40.335 40.800 -0.022 0.000 0.966 164 D HN 0.316 nan 8.370 nan 0.000 0.456 165 H N -0.032 119.086 119.070 0.080 0.000 2.319 165 H HA -0.091 4.464 4.556 -0.002 0.000 0.299 165 H C 1.972 177.341 175.328 0.067 0.000 1.092 165 H CA 1.002 57.084 56.048 0.056 0.000 1.302 165 H CB -0.312 29.462 29.762 0.020 0.000 1.373 165 H HN 0.013 nan 8.280 nan 0.000 0.497 166 L N 0.182 121.540 121.223 0.225 0.000 2.043 166 L HA -0.257 4.082 4.340 -0.002 0.000 0.212 166 L C 1.873 178.798 176.870 0.091 0.000 1.075 166 L CA 1.930 56.858 54.840 0.147 0.000 0.752 166 L CB -0.552 41.639 42.059 0.220 0.000 0.891 166 L HN 0.306 nan 8.230 nan 0.000 0.432 167 H N -0.874 118.242 119.070 0.077 0.000 2.421 167 H HA -0.124 4.431 4.556 -0.002 0.000 0.298 167 H C 2.239 177.604 175.328 0.061 0.000 1.087 167 H CA 1.638 57.742 56.048 0.093 0.000 1.330 167 H CB 0.113 29.976 29.762 0.168 0.000 1.388 167 H HN 0.503 nan 8.280 nan 0.000 0.526 168 E N 0.085 120.373 120.200 0.147 0.000 2.072 168 E HA -0.114 4.235 4.350 -0.002 0.000 0.191 168 E C 2.017 178.629 176.600 0.020 0.000 0.985 168 E CA 1.294 57.739 56.400 0.076 0.000 0.801 168 E CB 0.023 29.742 29.700 0.031 0.000 0.750 168 E HN 0.652 nan 8.360 nan 0.000 0.452 169 I N -2.067 118.493 120.570 -0.018 0.000 3.226 169 I HA 0.016 4.185 4.170 -0.002 0.000 0.277 169 I C 1.625 177.624 176.117 -0.195 0.000 1.243 169 I CA 0.745 62.003 61.300 -0.070 0.000 1.459 169 I CB 0.162 38.131 38.000 -0.052 0.000 1.093 169 I HN -0.108 nan 8.210 nan 0.000 0.453 170 T N 0.385 114.745 114.554 -0.324 0.000 2.978 170 T HA 0.021 4.370 4.350 -0.002 0.000 0.262 170 T C 0.211 174.488 174.700 -0.704 0.000 1.063 170 T CA 1.191 62.867 62.100 -0.706 0.000 1.140 170 T CB -0.198 68.099 68.868 -0.952 0.000 0.886 170 T HN 0.338 nan 8.240 nan 0.000 0.470 171 Y N 1.788 121.981 120.300 -0.177 0.000 2.696 171 Y HA 0.507 5.056 4.550 -0.002 0.000 0.378 171 Y C 0.228 176.092 175.900 -0.059 0.000 1.012 171 Y CA -1.950 56.088 58.100 -0.104 0.000 1.396 171 Y CB -0.181 38.237 38.460 -0.069 0.000 1.415 171 Y HN -0.150 nan 8.280 nan 0.000 0.569 172 K N 2.233 122.652 120.400 0.032 0.000 2.440 172 K HA -0.093 4.226 4.320 -0.002 0.000 0.275 172 K C 0.126 176.755 176.600 0.047 0.000 1.082 172 K CA 0.830 57.132 56.287 0.025 0.000 1.135 172 K CB -0.295 32.203 32.500 -0.003 0.000 0.864 172 K HN 0.460 nan 8.250 nan 0.000 0.479 173 D N 3.136 123.563 120.400 0.044 0.000 2.686 173 D HA -0.227 4.412 4.640 -0.002 0.000 0.235 173 D C -0.638 175.687 176.300 0.041 0.000 1.160 173 D CA 1.037 55.060 54.000 0.038 0.000 0.645 173 D CB -0.644 40.173 40.800 0.029 0.000 1.039 173 D HN 0.679 nan 8.370 nan 0.000 0.423 174 Q N -1.626 118.205 119.800 0.052 0.000 2.528 174 Q HA 0.362 4.701 4.340 -0.002 0.000 0.289 174 Q C -1.919 174.086 176.000 0.008 0.000 1.091 174 Q CA -1.785 54.035 55.803 0.028 0.000 0.797 174 Q CB 1.916 30.677 28.738 0.037 0.000 1.466 174 Q HN -0.199 nan 8.270 nan 0.000 0.436 175 P HA -0.186 nan 4.420 nan 0.000 0.214 175 P C 1.052 178.313 177.300 -0.064 0.000 1.163 175 P CA 1.089 64.165 63.100 -0.039 0.000 0.889 175 P CB 0.210 31.877 31.700 -0.054 0.000 0.790 176 L N -0.684 120.433 121.223 -0.176 0.000 2.127 176 L HA -0.089 4.250 4.340 -0.002 0.000 0.211 176 L C 2.416 179.332 176.870 0.078 0.000 1.089 176 L CA 2.099 56.797 54.840 -0.236 0.000 0.757 176 L CB -1.766 39.838 42.059 -0.759 0.000 0.899 176 L HN 0.022 nan 8.230 nan 0.000 0.434 177 G N -0.979 107.903 108.800 0.136 0.000 2.443 177 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.219 177 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.219 177 G C 0.940 175.923 174.900 0.137 0.000 1.131 177 G CA 0.002 45.234 45.100 0.220 0.000 0.775 177 G HN 0.298 nan 8.290 nan 0.000 0.547 178 R N 0.825 121.369 120.500 0.073 0.000 2.490 178 R HA 0.393 4.732 4.340 -0.002 0.000 0.278 178 R C 0.697 177.009 176.300 0.020 0.000 1.069 178 R CA 0.020 56.142 56.100 0.038 0.000 1.080 178 R CB 0.505 30.823 30.300 0.029 0.000 1.030 178 R HN 0.212 nan 8.270 nan 0.000 0.491 179 T N -1.415 113.135 114.554 -0.006 0.000 2.766 179 T HA 0.171 4.520 4.350 -0.002 0.000 0.295 179 T C 1.504 176.189 174.700 -0.026 0.000 1.024 179 T CA -0.517 61.562 62.100 -0.035 0.000 1.018 179 T CB 0.580 69.416 68.868 -0.054 0.000 1.002 179 T HN 0.501 nan 8.240 nan 0.000 0.532 180 I N 0.250 120.789 120.570 -0.050 0.000 2.277 180 I HA -0.009 4.160 4.170 -0.002 0.000 0.243 180 I C 2.288 178.374 176.117 -0.051 0.000 1.094 180 I CA 0.562 61.837 61.300 -0.042 0.000 1.393 180 I CB -0.327 37.628 38.000 -0.074 0.000 1.078 180 I HN 0.463 nan 8.210 nan 0.000 0.417 181 L N 0.803 121.960 121.223 -0.110 0.000 2.131 181 L HA 0.049 4.388 4.340 -0.002 0.000 0.210 181 L C 1.127 178.021 176.870 0.040 0.000 1.092 181 L CA 1.432 56.230 54.840 -0.070 0.000 0.759 181 L CB -1.224 40.769 42.059 -0.110 0.000 0.903 181 L HN 0.434 nan 8.230 nan 0.000 0.435 182 G N -1.780 107.028 108.800 0.014 0.000 2.746 182 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.685 182 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.685 182 G C -2.640 172.271 174.900 0.019 0.000 1.350 182 G CA -0.691 44.426 45.100 0.029 0.000 0.837 182 G HN 0.083 nan 8.290 nan 0.000 0.564 183 P HA 0.354 nan 4.420 nan 0.000 0.275 183 P C 1.598 178.913 177.300 0.025 0.000 1.228 183 P CA -0.778 62.330 63.100 0.013 0.000 0.786 183 P CB 0.507 32.215 31.700 0.013 0.000 0.927 184 I N 1.583 122.165 120.570 0.020 0.000 2.185 184 I HA -0.300 3.869 4.170 -0.002 0.000 0.246 184 I C 2.182 178.319 176.117 0.034 0.000 1.088 184 I CA 1.903 63.218 61.300 0.026 0.000 1.347 184 I CB -1.019 36.993 38.000 0.020 0.000 1.041 184 I HN 0.616 nan 8.210 nan 0.000 0.415 185 K N 1.425 121.841 120.400 0.027 0.000 2.001 185 K HA -0.290 4.029 4.320 -0.002 0.000 0.223 185 K C 1.797 178.416 176.600 0.031 0.000 1.055 185 K CA 2.686 58.989 56.287 0.026 0.000 0.965 185 K CB -0.207 32.305 32.500 0.020 0.000 0.730 185 K HN 0.238 nan 8.250 nan 0.000 0.449 186 N N 0.578 119.298 118.700 0.034 0.000 2.289 186 N HA -0.104 4.635 4.740 -0.002 0.000 0.184 186 N C 1.695 177.245 175.510 0.065 0.000 1.016 186 N CA 1.278 54.350 53.050 0.037 0.000 0.872 186 N CB -0.137 38.373 38.487 0.038 0.000 0.973 186 N HN 0.338 nan 8.380 nan 0.000 0.433 187 I N 0.308 120.933 120.570 0.092 0.000 2.493 187 I HA -0.182 3.987 4.170 -0.002 0.000 0.254 187 I C 1.525 177.740 176.117 0.164 0.000 1.160 187 I CA 1.046 62.445 61.300 0.165 0.000 1.445 187 I CB -0.043 38.021 38.000 0.106 0.000 1.086 187 I HN 0.112 nan 8.210 nan 0.000 0.433 188 K N 0.156 120.608 120.400 0.087 0.000 2.356 188 K HA 0.044 4.363 4.320 -0.002 0.000 0.195 188 K C 1.595 178.217 176.600 0.036 0.000 1.037 188 K CA 0.906 57.233 56.287 0.066 0.000 1.014 188 K CB 0.201 32.728 32.500 0.044 0.000 0.815 188 K HN 0.257 nan 8.250 nan 0.000 0.507 189 S N 0.077 115.788 115.700 0.019 0.000 2.593 189 S HA 0.223 4.692 4.470 -0.002 0.000 0.236 189 S C 0.402 174.970 174.600 -0.054 0.000 0.991 189 S CA -0.604 57.588 58.200 -0.012 0.000 0.963 189 S CB 0.166 63.363 63.200 -0.004 0.000 0.865 189 S HN -0.061 nan 8.310 nan 0.000 0.488 190 I N 4.306 124.816 120.570 -0.099 0.000 2.471 190 I HA 0.215 4.384 4.170 -0.002 0.000 0.286 190 I C 0.907 176.876 176.117 -0.246 0.000 1.079 190 I CA 0.366 61.542 61.300 -0.207 0.000 1.398 190 I CB 0.639 38.406 38.000 -0.389 0.000 1.403 190 I HN 0.400 nan 8.210 nan 0.000 0.530 191 T N 3.356 117.800 114.554 -0.183 0.000 2.929 191 T HA 0.340 4.689 4.350 -0.002 0.000 0.284 191 T C 1.082 175.683 174.700 -0.165 0.000 1.014 191 T CA -0.835 61.175 62.100 -0.150 0.000 1.051 191 T CB 1.778 70.594 68.868 -0.088 0.000 1.028 191 T HN 0.667 nan 8.240 nan 0.000 0.485 192 R N 0.887 121.305 120.500 -0.138 0.000 2.261 192 R HA -0.122 4.217 4.340 -0.002 0.000 0.236 192 R C 1.554 177.803 176.300 -0.085 0.000 1.141 192 R CA 1.878 57.909 56.100 -0.115 0.000 1.001 192 R CB -0.831 29.424 30.300 -0.074 0.000 0.866 192 R HN 0.825 nan 8.270 nan 0.000 0.468 193 T N 0.554 115.064 114.554 -0.073 0.000 2.851 193 T HA -0.058 4.291 4.350 -0.002 0.000 0.262 193 T C 1.015 175.685 174.700 -0.049 0.000 1.043 193 T CA 1.052 63.121 62.100 -0.052 0.000 1.140 193 T CB -0.193 68.651 68.868 -0.040 0.000 0.872 193 T HN 0.298 nan 8.240 nan 0.000 0.446 194 D N 1.742 122.105 120.400 -0.063 0.000 2.126 194 D HA -0.099 4.540 4.640 -0.002 0.000 0.190 194 D C 2.195 178.478 176.300 -0.029 0.000 1.001 194 D CA 0.985 54.958 54.000 -0.045 0.000 0.841 194 D CB -0.469 40.286 40.800 -0.076 0.000 0.949 194 D HN 0.306 nan 8.370 nan 0.000 0.446 195 L N 0.777 121.951 121.223 -0.082 0.000 1.956 195 L HA -0.225 4.114 4.340 -0.002 0.000 0.216 195 L C 2.492 179.344 176.870 -0.031 0.000 1.073 195 L CA 1.498 56.295 54.840 -0.072 0.000 0.762 195 L CB -0.645 41.351 42.059 -0.105 0.000 0.889 195 L HN 0.015 nan 8.230 nan 0.000 0.433 196 K N -0.218 120.156 120.400 -0.043 0.000 2.218 196 K HA -0.191 4.128 4.320 -0.002 0.000 0.205 196 K C 1.658 178.231 176.600 -0.044 0.000 1.046 196 K CA 1.389 57.650 56.287 -0.043 0.000 0.933 196 K CB -0.222 32.256 32.500 -0.036 0.000 0.728 196 K HN 0.432 nan 8.250 nan 0.000 0.454 197 D N -0.119 120.267 120.400 -0.023 0.000 2.137 197 D HA -0.132 4.507 4.640 -0.002 0.000 0.202 197 D C 1.790 178.069 176.300 -0.034 0.000 0.970 197 D CA 0.829 54.813 54.000 -0.026 0.000 0.837 197 D CB -0.210 40.583 40.800 -0.012 0.000 0.981 197 D HN 0.156 nan 8.370 nan 0.000 0.475 198 Y N 2.105 122.330 120.300 -0.125 0.000 2.165 198 Y HA -0.214 4.335 4.550 -0.002 0.000 0.286 198 Y C 2.236 177.965 175.900 -0.284 0.000 1.155 198 Y CA 1.330 59.345 58.100 -0.141 0.000 1.164 198 Y CB -0.394 38.002 38.460 -0.108 0.000 0.978 198 Y HN -0.102 nan 8.280 nan 0.000 0.513 199 I N -0.926 119.542 120.570 -0.171 0.000 2.127 199 I HA -0.378 3.791 4.170 -0.002 0.000 0.241 199 I C 2.281 178.192 176.117 -0.343 0.000 1.075 199 I CA 1.994 62.955 61.300 -0.564 0.000 1.334 199 I CB -0.945 36.841 38.000 -0.357 0.000 1.040 199 I HN 0.210 nan 8.210 nan 0.000 0.405 200 T N 0.655 115.107 114.554 -0.170 0.000 2.652 200 T HA -0.252 4.097 4.350 -0.002 0.000 0.267 200 T C 1.957 176.600 174.700 -0.093 0.000 1.039 200 T CA 1.714 63.757 62.100 -0.094 0.000 1.153 200 T CB -0.237 68.593 68.868 -0.063 0.000 0.863 200 T HN 0.298 nan 8.240 nan 0.000 0.428 201 K N 0.695 121.018 120.400 -0.129 0.000 2.032 201 K HA -0.134 4.185 4.320 -0.002 0.000 0.209 201 K C 2.017 178.540 176.600 -0.129 0.000 1.048 201 K CA 1.518 57.728 56.287 -0.128 0.000 0.927 201 K CB -0.052 32.351 32.500 -0.161 0.000 0.712 201 K HN 0.254 nan 8.250 nan 0.000 0.441 202 N N -0.502 118.076 118.700 -0.203 0.000 2.278 202 N HA -0.079 4.660 4.740 -0.002 0.000 0.181 202 N C 0.127 175.746 175.510 0.182 0.000 1.023 202 N CA 0.524 53.521 53.050 -0.088 0.000 0.862 202 N CB -0.075 38.240 38.487 -0.286 0.000 1.003 202 N HN 0.127 nan 8.380 nan 0.000 0.431 203 Y N 2.805 123.087 120.300 -0.030 0.000 2.525 203 Y HA 0.100 4.649 4.550 -0.002 0.000 0.337 203 Y C 0.381 176.283 175.900 0.002 0.000 1.248 203 Y CA -0.195 57.915 58.100 0.016 0.000 1.882 203 Y CB -1.050 37.433 38.460 0.039 0.000 1.811 203 Y HN -0.260 nan 8.280 nan 0.000 0.434 204 K N -0.140 120.343 120.400 0.139 0.000 2.207 204 K HA 0.395 4.714 4.320 -0.002 0.000 0.255 204 K C 1.247 177.879 176.600 0.054 0.000 0.941 204 K CA -0.248 56.082 56.287 0.072 0.000 0.825 204 K CB 2.033 34.560 32.500 0.045 0.000 1.119 204 K HN 0.517 nan 8.250 nan 0.000 0.430 205 G N 2.272 111.098 108.800 0.043 0.000 2.505 205 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.220 205 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.220 205 G C 0.807 175.719 174.900 0.021 0.000 1.145 205 G CA 1.285 46.407 45.100 0.036 0.000 0.761 205 G HN 0.809 nan 8.290 nan 0.000 0.571 206 D N -0.188 120.225 120.400 0.022 0.000 2.378 206 D HA -0.025 4.614 4.640 -0.002 0.000 0.227 206 D C 1.765 178.076 176.300 0.019 0.000 1.012 206 D CA 0.257 54.267 54.000 0.017 0.000 0.905 206 D CB -0.129 40.681 40.800 0.016 0.000 0.895 206 D HN 0.334 nan 8.370 nan 0.000 0.532 207 R N -0.336 120.179 120.500 0.025 0.000 2.565 207 R HA 0.303 4.642 4.340 -0.002 0.000 0.347 207 R C 0.131 176.450 176.300 0.032 0.000 1.010 207 R CA -0.129 55.991 56.100 0.034 0.000 1.126 207 R CB 0.541 30.869 30.300 0.047 0.000 1.331 207 R HN 0.265 nan 8.270 nan 0.000 0.552 208 M N -1.425 118.183 119.600 0.012 0.000 2.550 208 M HA 0.560 5.039 4.480 -0.002 0.000 0.292 208 M C -1.044 175.242 176.300 -0.023 0.000 1.221 208 M CA -1.244 54.055 55.300 -0.000 0.000 0.873 208 M CB 2.502 35.081 32.600 -0.036 0.000 1.727 208 M HN -0.355 nan 8.290 nan 0.000 0.459 209 V N 2.431 122.344 119.914 -0.000 0.000 2.588 209 V HA 0.556 4.675 4.120 -0.002 0.000 0.304 209 V C -1.149 174.942 176.094 -0.005 0.000 1.042 209 V CA -0.673 61.610 62.300 -0.028 0.000 0.877 209 V CB 2.041 33.825 31.823 -0.064 0.000 0.996 209 V HN 0.804 nan 8.190 nan 0.000 0.425 210 L N 4.594 125.768 121.223 -0.082 0.000 2.276 210 L HA 0.885 5.224 4.340 -0.002 0.000 0.286 210 L C 0.173 177.040 176.870 -0.005 0.000 1.024 210 L CA 0.074 54.862 54.840 -0.087 0.000 0.826 210 L CB 0.929 42.839 42.059 -0.249 0.000 1.211 210 L HN 0.811 nan 8.230 nan 0.000 0.422 211 A N 3.540 126.412 122.820 0.087 0.000 2.337 211 A HA 0.925 5.244 4.320 -0.002 0.000 0.329 211 A C -0.141 177.498 177.584 0.091 0.000 1.146 211 A CA 0.020 52.085 52.037 0.047 0.000 0.800 211 A CB 1.269 20.232 19.000 -0.062 0.000 1.220 211 A HN 0.853 nan 8.150 nan 0.000 0.472 212 G N -0.468 108.373 108.800 0.068 0.000 2.612 212 G HA2 0.831 4.790 3.960 -0.002 0.000 0.298 212 G HA3 0.831 4.790 3.960 -0.002 0.000 0.298 212 G C -0.881 174.062 174.900 0.073 0.000 1.336 212 G CA 0.042 45.190 45.100 0.080 0.000 0.953 212 G HN 1.815 nan 8.290 nan 0.000 0.482 213 A N -0.312 122.547 122.820 0.064 0.000 2.589 213 A HA 1.078 5.397 4.320 -0.002 0.000 0.296 213 A C 0.294 177.893 177.584 0.024 0.000 1.062 213 A CA 0.386 52.449 52.037 0.043 0.000 0.686 213 A CB 1.373 20.385 19.000 0.020 0.000 1.282 213 A HN 2.691 nan 8.150 nan 0.000 0.404 214 G N -0.203 108.584 108.800 -0.020 0.000 2.358 214 G HA2 0.474 4.433 3.960 -0.002 0.000 0.198 214 G HA3 0.474 4.433 3.960 -0.002 0.000 0.198 214 G C 0.366 175.220 174.900 -0.076 0.000 1.220 214 G CA 0.076 45.138 45.100 -0.063 0.000 1.187 214 G HN 2.308 nan 8.290 nan 0.000 0.544 215 A N 0.075 122.888 122.820 -0.013 0.000 2.906 215 A HA 0.604 4.923 4.320 -0.002 0.000 0.289 215 A C -0.016 177.660 177.584 0.155 0.000 1.675 215 A CA 0.526 52.610 52.037 0.079 0.000 1.372 215 A CB -0.593 18.448 19.000 0.068 0.000 1.091 215 A HN 1.756 nan 8.150 nan 0.000 0.579 216 V N 2.550 122.617 119.914 0.256 0.000 2.668 216 V HA 0.229 4.348 4.120 -0.002 0.000 0.304 216 V C -0.796 175.439 176.094 0.236 0.000 1.071 216 V CA -0.953 61.472 62.300 0.209 0.000 0.894 216 V CB 2.081 33.998 31.823 0.157 0.000 1.008 216 V HN 0.759 nan 8.190 nan 0.000 0.425 217 D N 2.211 122.710 120.400 0.165 0.000 2.339 217 D HA 0.150 4.789 4.640 -0.002 0.000 0.241 217 D C 0.993 177.376 176.300 0.138 0.000 1.183 217 D CA 0.107 54.182 54.000 0.125 0.000 0.859 217 D CB 1.073 41.932 40.800 0.099 0.000 1.067 217 D HN 0.721 nan 8.370 nan 0.000 0.484 218 H N 3.401 122.509 119.070 0.062 0.000 2.319 218 H HA -0.182 4.374 4.556 -0.001 0.000 0.297 218 H C 1.310 176.671 175.328 0.054 0.000 1.097 218 H CA 2.393 58.476 56.048 0.059 0.000 1.285 218 H CB 0.528 30.311 29.762 0.036 0.000 1.368 218 H HN 0.404 nan 8.280 nan 0.000 0.495 219 E N 0.402 120.667 120.200 0.108 0.000 2.038 219 E HA -0.136 4.213 4.350 -0.002 0.000 0.195 219 E C 2.186 178.775 176.600 -0.018 0.000 1.000 219 E CA 1.482 57.906 56.400 0.041 0.000 0.803 219 E CB -0.011 29.724 29.700 0.058 0.000 0.750 219 E HN 0.482 nan 8.360 nan 0.000 0.448 220 K N -0.220 120.195 120.400 0.025 0.000 2.103 220 K HA -0.157 4.162 4.320 -0.002 0.000 0.207 220 K C 2.089 178.765 176.600 0.126 0.000 1.048 220 K CA 1.101 57.409 56.287 0.035 0.000 0.930 220 K CB -0.242 32.361 32.500 0.172 0.000 0.716 220 K HN 0.091 nan 8.250 nan 0.000 0.444 221 L N 0.837 122.143 121.223 0.139 0.000 2.201 221 L HA -0.111 4.228 4.340 -0.002 0.000 0.212 221 L C 1.862 178.764 176.870 0.053 0.000 1.105 221 L CA 1.192 56.133 54.840 0.169 0.000 0.775 221 L CB 0.023 42.112 42.059 0.049 0.000 0.913 221 L HN -0.106 nan 8.230 nan 0.000 0.440 222 V N -0.731 119.125 119.914 -0.097 0.000 2.548 222 V HA -0.255 3.864 4.120 -0.002 0.000 0.249 222 V C 2.389 178.471 176.094 -0.020 0.000 1.055 222 V CA 1.614 63.856 62.300 -0.097 0.000 1.065 222 V CB -0.578 31.163 31.823 -0.136 0.000 0.681 222 V HN 0.534 nan 8.190 nan 0.000 0.462 223 Q N -0.846 118.918 119.800 -0.060 0.000 1.965 223 Q HA -0.196 4.143 4.340 -0.002 0.000 0.200 223 Q C 2.276 178.246 176.000 -0.050 0.000 0.981 223 Q CA 2.150 57.878 55.803 -0.126 0.000 0.834 223 Q CB -0.391 28.165 28.738 -0.304 0.000 0.900 223 Q HN 0.641 nan 8.270 nan 0.000 0.426 224 Y N 0.763 121.132 120.300 0.115 0.000 2.181 224 Y HA -0.306 4.243 4.550 -0.002 0.000 0.284 224 Y C 2.396 178.494 175.900 0.330 0.000 1.179 224 Y CA 1.073 59.326 58.100 0.255 0.000 1.179 224 Y CB -0.853 37.761 38.460 0.257 0.000 0.973 224 Y HN 0.205 nan 8.280 nan 0.000 0.519 225 A N -0.195 122.843 122.820 0.363 0.000 1.865 225 A HA -0.333 3.986 4.320 -0.002 0.000 0.217 225 A C 2.191 179.970 177.584 0.325 0.000 1.191 225 A CA 2.101 54.339 52.037 0.335 0.000 0.623 225 A CB -0.926 18.151 19.000 0.127 0.000 0.826 225 A HN 0.434 nan 8.150 nan 0.000 0.444 226 Q N 0.064 119.967 119.800 0.171 0.000 2.030 226 Q HA -0.222 4.117 4.340 -0.002 0.000 0.204 226 Q C 2.073 178.124 176.000 0.084 0.000 0.986 226 Q CA 2.573 58.444 55.803 0.113 0.000 0.843 226 Q CB -0.338 28.421 28.738 0.035 0.000 0.904 226 Q HN 0.670 nan 8.270 nan 0.000 0.420 227 K N -1.511 118.893 120.400 0.006 0.000 2.152 227 K HA -0.193 4.126 4.320 -0.002 0.000 0.206 227 K C 0.820 177.215 176.600 -0.343 0.000 1.048 227 K CA 1.582 57.739 56.287 -0.216 0.000 0.933 227 K CB -0.079 32.194 32.500 -0.377 0.000 0.721 227 K HN 0.362 nan 8.250 nan 0.000 0.447 228 Y N -2.247 118.110 120.300 0.095 0.000 2.481 228 Y HA 0.220 4.769 4.550 -0.001 0.000 0.247 228 Y C 0.431 176.215 175.900 -0.193 0.000 1.151 228 Y CA -0.374 57.679 58.100 -0.079 0.000 1.238 228 Y CB 0.763 39.169 38.460 -0.089 0.000 1.179 228 Y HN -0.039 nan 8.280 nan 0.000 0.524 229 F N -2.147 117.963 119.950 0.267 0.000 2.856 229 F HA 0.328 4.854 4.527 -0.001 0.000 0.338 229 F C 2.041 177.965 175.800 0.206 0.000 1.100 229 F CA -0.039 58.118 58.000 0.262 0.000 1.150 229 F CB 0.177 39.268 39.000 0.152 0.000 1.101 229 F HN -0.034 nan 8.300 nan 0.000 0.548 230 G N 0.469 109.456 108.800 0.311 0.000 2.418 230 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.217 230 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.217 230 G C 1.464 176.469 174.900 0.175 0.000 1.158 230 G CA 1.208 46.421 45.100 0.188 0.000 0.771 230 G HN 0.535 nan 8.290 nan 0.000 0.545 231 H N 0.156 119.246 119.070 0.033 0.000 2.567 231 H HA 0.156 4.711 4.556 -0.001 0.000 0.281 231 H C -0.236 175.117 175.328 0.041 0.000 1.055 231 H CA 0.069 56.128 56.048 0.018 0.000 1.185 231 H CB -1.069 28.685 29.762 -0.013 0.000 1.325 231 H HN 0.090 nan 8.280 nan 0.000 0.622 232 V N 3.207 122.992 119.914 -0.215 0.000 2.407 232 V HA 0.197 4.316 4.120 -0.002 0.000 0.278 232 V C -1.902 174.150 176.094 -0.070 0.000 1.037 232 V CA -1.738 60.428 62.300 -0.223 0.000 0.900 232 V CB 1.438 33.229 31.823 -0.053 0.000 0.983 232 V HN 0.242 nan 8.190 nan 0.000 0.459 233 P HA 0.013 nan 4.420 nan 0.000 0.264 233 P C -0.449 176.853 177.300 0.003 0.000 1.179 233 P CA 0.238 63.326 63.100 -0.020 0.000 0.763 233 P CB 0.454 32.144 31.700 -0.016 0.000 0.806 234 K N 1.961 122.365 120.400 0.006 0.000 2.095 234 K HA 0.378 4.697 4.320 -0.002 0.000 0.252 234 K C -0.198 176.408 176.600 0.010 0.000 0.977 234 K CA -0.530 55.764 56.287 0.012 0.000 0.900 234 K CB 0.665 33.172 32.500 0.012 0.000 1.060 234 K HN 0.335 nan 8.250 nan 0.000 0.449 235 S N 1.489 117.197 115.700 0.012 0.000 2.585 235 S HA -0.019 4.450 4.470 -0.002 0.000 0.273 235 S C 0.941 175.544 174.600 0.006 0.000 1.339 235 S CA -0.412 57.792 58.200 0.008 0.000 1.028 235 S CB 1.137 64.343 63.200 0.010 0.000 0.906 235 S HN 0.739 nan 8.310 nan 0.000 0.528 236 E N 0.623 120.824 120.200 0.002 0.000 2.299 236 E HA 0.032 4.381 4.350 -0.002 0.000 0.193 236 E C 0.010 176.612 176.600 0.003 0.000 0.998 236 E CA 0.423 56.825 56.400 0.002 0.000 0.851 236 E CB 0.117 29.816 29.700 -0.000 0.000 0.795 236 E HN 0.294 nan 8.360 nan 0.000 0.492 237 S N 2.159 117.861 115.700 0.004 0.000 2.139 237 S HA 0.297 4.766 4.470 -0.002 0.000 0.183 237 S C -2.478 172.126 174.600 0.007 0.000 1.473 237 S CA -1.046 57.157 58.200 0.005 0.000 1.263 237 S CB 0.903 64.105 63.200 0.004 0.000 1.170 237 S HN 0.106 nan 8.310 nan 0.000 0.430 238 P HA 0.125 nan 4.420 nan 0.000 0.265 238 P C -0.604 176.702 177.300 0.011 0.000 1.187 238 P CA -0.095 63.012 63.100 0.011 0.000 0.766 238 P CB 0.499 32.206 31.700 0.011 0.000 0.820 239 V N 0.866 120.788 119.914 0.013 0.000 2.760 239 V HA 0.583 4.702 4.120 -0.002 0.000 0.309 239 V C -2.746 173.357 176.094 0.015 0.000 1.077 239 V CA -2.957 59.352 62.300 0.015 0.000 0.910 239 V CB 1.542 33.375 31.823 0.016 0.000 1.008 239 V HN 0.287 nan 8.190 nan 0.000 0.424 240 P HA 0.233 nan 4.420 nan 0.000 0.265 240 P C 1.234 178.543 177.300 0.015 0.000 1.187 240 P CA -0.011 63.097 63.100 0.012 0.000 0.766 240 P CB 0.628 32.335 31.700 0.012 0.000 0.820 241 L N 1.813 123.042 121.223 0.010 0.000 2.151 241 L HA -0.271 4.068 4.340 -0.002 0.000 0.215 241 L C 2.298 179.179 176.870 0.018 0.000 1.084 241 L CA 2.169 57.016 54.840 0.011 0.000 0.764 241 L CB -0.899 41.157 42.059 -0.005 0.000 0.891 241 L HN 0.631 nan 8.230 nan 0.000 0.435 242 G N -1.107 107.703 108.800 0.017 0.000 2.426 242 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.214 242 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.214 242 G C 0.725 175.650 174.900 0.040 0.000 1.156 242 G CA 0.450 45.567 45.100 0.028 0.000 0.802 242 G HN 0.462 nan 8.290 nan 0.000 0.534 243 S N 2.206 117.926 115.700 0.032 0.000 2.558 243 S HA 0.246 4.715 4.470 -0.002 0.000 0.291 243 S C -2.090 172.534 174.600 0.039 0.000 1.306 243 S CA -1.002 57.218 58.200 0.033 0.000 1.056 243 S CB 0.462 63.678 63.200 0.025 0.000 0.836 243 S HN 0.278 nan 8.310 nan 0.000 0.504 244 P HA 0.012 nan 4.420 nan 0.000 0.260 244 P C 0.596 177.916 177.300 0.032 0.000 1.172 244 P CA -0.116 63.008 63.100 0.040 0.000 0.760 244 P CB 0.534 32.255 31.700 0.036 0.000 0.773 245 R N 3.463 123.983 120.500 0.033 0.000 2.096 245 R HA -0.076 4.263 4.340 -0.002 0.000 0.240 245 R C 1.422 177.731 176.300 0.016 0.000 1.139 245 R CA 2.505 58.620 56.100 0.023 0.000 0.952 245 R CB -0.731 29.580 30.300 0.018 0.000 0.854 245 R HN 0.797 nan 8.270 nan 0.000 0.436 246 G N -2.345 106.465 108.800 0.016 0.000 2.483 246 G HA2 0.099 4.058 3.960 -0.002 0.000 0.090 246 G HA3 0.099 4.058 3.960 -0.002 0.000 0.090 246 G C -2.267 172.643 174.900 0.016 0.000 0.984 246 G CA -0.388 44.720 45.100 0.014 0.000 1.325 246 G HN 0.253 nan 8.290 nan 0.000 0.561 247 P HA 0.642 nan 4.420 nan 0.000 0.287 247 P C -0.626 176.685 177.300 0.018 0.000 1.294 247 P CA -0.562 62.549 63.100 0.017 0.000 0.776 247 P CB 1.130 32.839 31.700 0.016 0.000 0.889 248 L N 6.503 127.744 121.223 0.030 0.000 2.578 248 L HA 0.115 4.454 4.340 -0.002 0.000 0.279 248 L C -1.710 175.184 176.870 0.040 0.000 1.227 248 L CA -0.696 54.166 54.840 0.038 0.000 0.900 248 L CB -1.087 41.005 42.059 0.055 0.000 1.144 248 L HN 0.370 nan 8.230 nan 0.000 0.496 249 P HA 0.120 nan 4.420 nan 0.000 0.268 249 P C -1.035 176.353 177.300 0.146 0.000 1.208 249 P CA -0.184 62.927 63.100 0.018 0.000 0.777 249 P CB 0.743 32.342 31.700 -0.169 0.000 0.875 250 V N 3.594 123.630 119.914 0.202 0.000 2.604 250 V HA 0.511 4.630 4.120 -0.002 0.000 0.305 250 V C -1.216 175.053 176.094 0.292 0.000 1.043 250 V CA -1.078 61.355 62.300 0.222 0.000 0.888 250 V CB 1.095 33.000 31.823 0.137 0.000 0.995 250 V HN 0.312 nan 8.190 nan 0.000 0.429 251 F N 6.839 126.857 119.950 0.115 0.000 2.445 251 F HA 0.546 5.072 4.527 -0.002 0.000 0.359 251 F C 0.253 176.044 175.800 -0.014 0.000 1.101 251 F CA -0.224 57.782 58.000 0.010 0.000 1.177 251 F CB 0.202 39.192 39.000 -0.016 0.000 1.110 251 F HN 0.618 nan 8.300 nan 0.000 0.522 252 C N 7.282 126.394 119.300 -0.313 0.000 2.264 252 C HA 0.465 4.924 4.460 -0.002 0.000 0.324 252 C C 0.027 174.895 174.990 -0.204 0.000 1.267 252 C CA -1.153 57.776 59.018 -0.148 0.000 1.618 252 C CB 0.057 27.722 27.740 -0.126 0.000 2.278 252 C HN 0.870 nan 8.230 nan 0.000 0.499 253 R N 2.422 122.933 120.500 0.019 0.000 2.590 253 R HA 0.600 4.939 4.340 -0.002 0.000 0.274 253 R C 0.158 176.448 176.300 -0.018 0.000 1.061 253 R CA 0.289 56.421 56.100 0.054 0.000 1.081 253 R CB 0.329 30.703 30.300 0.124 0.000 0.984 253 R HN 0.923 nan 8.270 nan 0.000 0.448 254 G N 1.100 109.883 108.800 -0.029 0.000 2.495 254 G HA2 0.386 4.345 3.960 -0.002 0.000 0.294 254 G HA3 0.386 4.345 3.960 -0.002 0.000 0.294 254 G C -1.859 173.013 174.900 -0.047 0.000 1.397 254 G CA -0.924 44.155 45.100 -0.034 0.000 0.790 254 G HN 0.791 nan 8.290 nan 0.000 0.486 255 E N -0.872 119.289 120.200 -0.067 0.000 2.392 255 E HA 0.695 5.044 4.350 -0.002 0.000 0.279 255 E C -1.236 175.247 176.600 -0.195 0.000 0.964 255 E CA -1.167 55.122 56.400 -0.185 0.000 0.777 255 E CB 2.853 32.438 29.700 -0.191 0.000 1.249 255 E HN 0.523 nan 8.360 nan 0.000 0.449 256 R N 2.776 123.071 120.500 -0.341 0.000 2.569 256 R HA 0.304 4.643 4.340 -0.002 0.000 0.293 256 R C -1.838 174.272 176.300 -0.317 0.000 1.186 256 R CA -0.539 55.443 56.100 -0.196 0.000 0.956 256 R CB 0.797 31.055 30.300 -0.070 0.000 1.196 256 R HN 0.467 nan 8.270 nan 0.000 0.444 257 F N 4.995 124.932 119.950 -0.022 0.000 2.404 257 F HA 0.456 4.982 4.527 -0.002 0.000 0.345 257 F C 0.612 176.379 175.800 -0.055 0.000 1.110 257 F CA -0.531 57.446 58.000 -0.038 0.000 1.130 257 F CB 1.371 40.355 39.000 -0.025 0.000 1.129 257 F HN 0.294 nan 8.300 nan 0.000 0.500 258 I N 3.891 124.510 120.570 0.081 0.000 2.502 258 I HA 0.192 4.361 4.170 -0.002 0.000 0.276 258 I C -0.060 176.071 176.117 0.023 0.000 1.057 258 I CA -0.682 60.620 61.300 0.004 0.000 1.163 258 I CB 0.860 38.786 38.000 -0.123 0.000 1.288 258 I HN 0.515 nan 8.210 nan 0.000 0.479 259 K N 3.924 124.347 120.400 0.039 0.000 2.436 259 K HA 0.058 4.377 4.320 -0.002 0.000 0.275 259 K C 0.142 176.743 176.600 0.002 0.000 0.999 259 K CA 0.589 56.886 56.287 0.018 0.000 0.980 259 K CB 0.557 33.062 32.500 0.009 0.000 0.919 259 K HN 0.419 nan 8.250 nan 0.000 0.484 260 E N 3.125 123.320 120.200 -0.009 0.000 3.152 260 E HA 0.093 4.442 4.350 -0.002 0.000 0.320 260 E C -0.619 175.968 176.600 -0.022 0.000 1.108 260 E CA -0.141 56.250 56.400 -0.016 0.000 1.032 260 E CB -0.589 29.092 29.700 -0.031 0.000 1.351 260 E HN 0.606 nan 8.360 nan 0.000 0.391 261 N N -0.098 118.592 118.700 -0.016 0.000 2.493 261 N HA -0.195 4.544 4.740 -0.002 0.000 0.191 261 N C 1.433 176.933 175.510 -0.017 0.000 1.041 261 N CA 1.841 54.880 53.050 -0.018 0.000 0.904 261 N CB -0.052 38.426 38.487 -0.015 0.000 0.948 261 N HN 0.651 nan 8.380 nan 0.000 0.446 262 T N -1.794 112.752 114.554 -0.014 0.000 2.978 262 T HA 0.063 4.412 4.350 -0.002 0.000 0.262 262 T C 1.104 175.795 174.700 -0.015 0.000 1.063 262 T CA -0.052 62.044 62.100 -0.008 0.000 1.140 262 T CB -0.176 68.695 68.868 0.005 0.000 0.886 262 T HN 0.037 nan 8.240 nan 0.000 0.470 263 L N 2.807 124.005 121.223 -0.041 0.000 2.540 263 L HA 0.142 4.481 4.340 -0.002 0.000 0.276 263 L C -1.260 175.583 176.870 -0.045 0.000 1.212 263 L CA -1.344 53.451 54.840 -0.074 0.000 0.893 263 L CB 0.739 42.697 42.059 -0.168 0.000 1.138 263 L HN 0.141 nan 8.230 nan 0.000 0.491 264 P HA -0.036 nan 4.420 nan 0.000 0.222 264 P C 0.185 177.474 177.300 -0.018 0.000 1.153 264 P CA 0.685 63.780 63.100 -0.009 0.000 0.798 264 P CB 0.156 31.865 31.700 0.016 0.000 0.796 265 T N -4.168 110.374 114.554 -0.020 0.000 2.887 265 T HA 0.577 4.926 4.350 -0.002 0.000 0.288 265 T C -0.362 174.293 174.700 -0.075 0.000 1.021 265 T CA -0.592 61.476 62.100 -0.054 0.000 1.000 265 T CB 1.455 70.296 68.868 -0.046 0.000 1.034 265 T HN -0.321 nan 8.240 nan 0.000 0.467 266 T N 2.404 116.872 114.554 -0.144 0.000 2.859 266 T HA 0.446 4.795 4.350 -0.002 0.000 0.281 266 T C -0.791 173.747 174.700 -0.270 0.000 1.005 266 T CA -0.633 61.412 62.100 -0.091 0.000 1.025 266 T CB 0.490 69.326 68.868 -0.052 0.000 0.977 266 T HN 0.650 nan 8.240 nan 0.000 0.458 267 H N 2.825 121.837 119.070 -0.097 0.000 2.589 267 H HA 0.494 5.049 4.556 -0.002 0.000 0.335 267 H C -0.822 174.465 175.328 -0.069 0.000 1.019 267 H CA -0.547 55.445 56.048 -0.093 0.000 1.213 267 H CB 1.400 31.181 29.762 0.032 0.000 1.472 267 H HN 0.325 nan 8.280 nan 0.000 0.508 268 I N 1.978 122.516 120.570 -0.052 0.000 2.646 268 I HA 0.535 4.704 4.170 -0.002 0.000 0.299 268 I C -0.217 175.949 176.117 0.082 0.000 1.036 268 I CA -0.624 60.678 61.300 0.002 0.000 1.074 268 I CB 2.144 40.132 38.000 -0.020 0.000 1.258 268 I HN 0.614 nan 8.210 nan 0.000 0.430 269 A N 6.270 129.170 122.820 0.133 0.000 2.381 269 A HA 0.900 5.219 4.320 -0.002 0.000 0.299 269 A C -1.008 176.749 177.584 0.289 0.000 1.049 269 A CA -0.357 51.848 52.037 0.280 0.000 0.715 269 A CB 0.856 19.942 19.000 0.144 0.000 1.222 269 A HN 0.620 nan 8.150 nan 0.000 0.428 270 I N 2.102 122.913 120.570 0.401 0.000 2.439 270 I HA 0.623 4.792 4.170 -0.002 0.000 0.285 270 I C 0.289 176.683 176.117 0.463 0.000 1.021 270 I CA -0.276 61.235 61.300 0.352 0.000 1.091 270 I CB 1.924 40.086 38.000 0.270 0.000 1.242 270 I HN 0.779 nan 8.210 nan 0.000 0.439 271 A N 6.692 129.782 122.820 0.450 0.000 2.430 271 A HA 0.997 5.316 4.320 -0.002 0.000 0.300 271 A C -1.366 176.454 177.584 0.393 0.000 1.124 271 A CA -0.495 51.823 52.037 0.469 0.000 0.766 271 A CB 1.741 21.119 19.000 0.629 0.000 1.328 271 A HN 0.551 nan 8.150 nan 0.000 0.424 272 L N -0.149 121.201 121.223 0.211 0.000 2.376 272 L HA 0.472 4.811 4.340 -0.002 0.000 0.258 272 L C 0.083 176.665 176.870 -0.479 0.000 1.013 272 L CA -0.508 54.192 54.840 -0.234 0.000 0.822 272 L CB 2.047 43.936 42.059 -0.283 0.000 1.388 272 L HN 0.906 nan 8.230 nan 0.000 0.413 273 E N 0.451 119.885 120.200 -1.276 0.000 2.585 273 E HA 0.254 4.603 4.350 -0.002 0.000 0.252 273 E C 0.372 176.804 176.600 -0.280 0.000 0.981 273 E CA 0.587 56.556 56.400 -0.718 0.000 0.943 273 E CB 0.586 29.864 29.700 -0.704 0.000 0.923 273 E HN 0.652 nan 8.360 nan 0.000 0.486 274 G N 3.348 112.152 108.800 0.007 0.000 3.137 274 G HA2 0.349 4.308 3.960 -0.002 0.000 0.163 274 G HA3 0.349 4.308 3.960 -0.002 0.000 0.163 274 G C -0.632 174.336 174.900 0.114 0.000 1.602 274 G CA -0.176 44.992 45.100 0.112 0.000 1.067 274 G HN 0.534 nan 8.290 nan 0.000 0.568 275 V N -0.501 119.510 119.914 0.163 0.000 3.040 275 V HA 0.648 4.767 4.120 -0.002 0.000 0.312 275 V C -0.163 175.985 176.094 0.089 0.000 1.115 275 V CA -0.293 62.104 62.300 0.162 0.000 0.998 275 V CB 2.269 34.228 31.823 0.226 0.000 1.042 275 V HN 1.067 nan 8.190 nan 0.000 0.433 276 S N 2.386 118.138 115.700 0.086 0.000 2.638 276 S HA 0.372 4.841 4.470 -0.002 0.000 0.298 276 S C 0.534 175.137 174.600 0.005 0.000 1.111 276 S CA -0.464 57.730 58.200 -0.010 0.000 1.027 276 S CB 1.025 64.258 63.200 0.056 0.000 1.064 276 S HN 0.769 nan 8.310 nan 0.000 0.525 277 W N 1.418 122.666 121.300 -0.086 0.000 2.277 277 W HA -0.275 4.384 4.660 -0.001 0.000 0.327 277 W C 2.700 178.997 176.519 -0.369 0.000 1.284 277 W CA 1.582 58.712 57.345 -0.358 0.000 1.277 277 W CB -0.581 28.749 29.460 -0.217 0.000 1.141 277 W HN 0.892 nan 8.180 nan 0.000 0.482 278 S N -0.568 115.195 115.700 0.104 0.000 2.558 278 S HA 0.408 4.877 4.470 -0.002 0.000 0.217 278 S C 0.897 175.540 174.600 0.072 0.000 0.975 278 S CA 0.003 58.237 58.200 0.057 0.000 0.912 278 S CB -0.668 62.578 63.200 0.077 0.000 0.776 278 S HN 0.225 nan 8.310 nan 0.000 0.526 279 A N 3.048 125.923 122.820 0.092 0.000 2.561 279 A HA 0.349 4.668 4.320 -0.002 0.000 0.234 279 A C -0.964 176.708 177.584 0.146 0.000 1.055 279 A CA -0.927 51.185 52.037 0.125 0.000 0.756 279 A CB -0.153 18.942 19.000 0.160 0.000 0.986 279 A HN 0.266 nan 8.150 nan 0.000 0.505 280 P HA -0.082 nan 4.420 nan 0.000 0.221 280 P C 0.302 177.708 177.300 0.176 0.000 1.150 280 P CA 1.425 64.613 63.100 0.145 0.000 0.800 280 P CB 0.122 31.883 31.700 0.101 0.000 0.787 281 D N -2.638 117.868 120.400 0.177 0.000 2.368 281 D HA -0.057 4.582 4.640 -0.002 0.000 0.218 281 D C 1.494 177.833 176.300 0.063 0.000 1.112 281 D CA -0.517 53.578 54.000 0.159 0.000 0.834 281 D CB -1.032 39.943 40.800 0.292 0.000 0.953 281 D HN 0.136 nan 8.370 nan 0.000 0.505 282 Y N 1.638 121.906 120.300 -0.054 0.000 2.014 282 Y HA -0.311 4.238 4.550 -0.002 0.000 0.272 282 Y C 1.466 177.176 175.900 -0.316 0.000 1.164 282 Y CA 1.906 59.868 58.100 -0.229 0.000 1.114 282 Y CB -0.614 37.604 38.460 -0.404 0.000 0.961 282 Y HN -0.109 nan 8.280 nan 0.000 0.489 283 F N -1.072 118.812 119.950 -0.109 0.000 2.234 283 F HA -0.161 4.365 4.527 -0.002 0.000 0.299 283 F C 2.429 178.048 175.800 -0.301 0.000 1.087 283 F CA 1.289 59.145 58.000 -0.240 0.000 1.340 283 F CB -1.106 37.867 39.000 -0.044 0.000 1.031 283 F HN -0.098 nan 8.300 nan 0.000 0.500 284 V N 0.039 119.878 119.914 -0.125 0.000 2.490 284 V HA -0.296 3.823 4.120 -0.002 0.000 0.250 284 V C 2.540 178.209 176.094 -0.708 0.000 1.061 284 V CA 1.712 63.831 62.300 -0.301 0.000 1.064 284 V CB -1.230 30.458 31.823 -0.226 0.000 0.670 284 V HN 0.376 nan 8.190 nan 0.000 0.461 285 A N -0.329 121.926 122.820 -0.941 0.000 1.898 285 A HA -0.083 4.236 4.320 -0.002 0.000 0.216 285 A C 2.165 179.432 177.584 -0.529 0.000 1.181 285 A CA 1.404 52.653 52.037 -1.314 0.000 0.620 285 A CB -0.433 18.077 19.000 -0.817 0.000 0.819 285 A HN 0.493 nan 8.150 nan 0.000 0.442 286 L N -0.842 120.121 121.223 -0.434 0.000 2.201 286 L HA -0.160 4.179 4.340 -0.002 0.000 0.212 286 L C 3.007 179.779 176.870 -0.165 0.000 1.105 286 L CA 0.853 55.530 54.840 -0.272 0.000 0.775 286 L CB -0.535 41.321 42.059 -0.338 0.000 0.913 286 L HN 0.465 nan 8.230 nan 0.000 0.440 287 A N -0.082 122.625 122.820 -0.187 0.000 1.872 287 A HA -0.153 4.166 4.320 -0.002 0.000 0.214 287 A C 2.348 179.884 177.584 -0.079 0.000 1.187 287 A CA 2.060 54.029 52.037 -0.113 0.000 0.614 287 A CB -0.800 18.132 19.000 -0.114 0.000 0.826 287 A HN 0.353 nan 8.150 nan 0.000 0.442 288 T N -0.191 114.281 114.554 -0.137 0.000 2.833 288 T HA -0.187 4.162 4.350 -0.002 0.000 0.269 288 T C 2.019 176.837 174.700 0.197 0.000 1.054 288 T CA 1.492 63.608 62.100 0.026 0.000 1.135 288 T CB -0.258 68.571 68.868 -0.065 0.000 0.869 288 T HN 0.645 nan 8.240 nan 0.000 0.466 289 Q N 0.968 120.853 119.800 0.142 0.000 2.050 289 Q HA -0.121 4.218 4.340 -0.002 0.000 0.202 289 Q C 2.553 178.544 176.000 -0.014 0.000 0.980 289 Q CA 1.581 57.352 55.803 -0.052 0.000 0.840 289 Q CB -0.352 28.260 28.738 -0.210 0.000 0.898 289 Q HN 0.541 nan 8.270 nan 0.000 0.424 290 A N 0.986 123.803 122.820 -0.005 0.000 1.940 290 A HA -0.166 4.153 4.320 -0.002 0.000 0.219 290 A C 2.015 179.628 177.584 0.049 0.000 1.176 290 A CA 1.263 53.310 52.037 0.016 0.000 0.631 290 A CB -0.660 18.340 19.000 0.000 0.000 0.814 290 A HN 0.522 nan 8.150 nan 0.000 0.446 291 I N -0.510 120.097 120.570 0.062 0.000 2.286 291 I HA -0.198 3.971 4.170 -0.002 0.000 0.248 291 I C 2.261 178.446 176.117 0.114 0.000 1.115 291 I CA 1.152 62.501 61.300 0.082 0.000 1.392 291 I CB -0.213 37.840 38.000 0.088 0.000 1.065 291 I HN 0.179 nan 8.210 nan 0.000 0.418 292 V N 0.403 120.402 119.914 0.142 0.000 2.407 292 V HA 0.052 4.171 4.120 -0.002 0.000 0.245 292 V C 1.390 177.584 176.094 0.166 0.000 1.041 292 V CA 1.178 63.573 62.300 0.158 0.000 1.040 292 V CB -1.192 30.754 31.823 0.206 0.000 0.671 292 V HN 0.696 nan 8.190 nan 0.000 0.455 293 G N 0.774 109.662 108.800 0.146 0.000 2.645 293 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.239 293 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.239 293 G C -0.467 174.617 174.900 0.306 0.000 1.331 293 G CA 0.056 45.264 45.100 0.181 0.000 0.890 293 G HN 0.468 nan 8.290 nan 0.000 0.572 294 N N -1.334 117.513 118.700 0.245 0.000 2.653 294 N HA 0.765 5.504 4.740 -0.002 0.000 0.294 294 N C -1.091 174.388 175.510 -0.052 0.000 1.305 294 N CA -0.020 53.133 53.050 0.172 0.000 0.827 294 N CB 1.967 40.508 38.487 0.090 0.000 1.415 294 N HN 1.014 nan 8.380 nan 0.000 0.546 295 W N 0.225 121.140 121.300 -0.641 0.000 3.645 295 W HA 0.307 4.966 4.660 -0.002 0.000 0.285 295 W C -2.200 174.038 176.519 -0.468 0.000 1.266 295 W CA -0.419 56.526 57.345 -0.667 0.000 1.212 295 W CB 1.108 29.869 29.460 -1.164 0.000 1.306 295 W HN 0.307 nan 8.180 nan 0.000 0.552 296 D N 4.379 124.089 120.400 -1.151 0.000 2.780 296 D HA 0.244 4.883 4.640 -0.002 0.000 0.242 296 D C 0.634 175.907 176.300 -1.712 0.000 1.135 296 D CA -0.504 52.839 54.000 -1.096 0.000 0.859 296 D CB 2.314 42.789 40.800 -0.542 0.000 1.530 296 D HN 0.706 nan 8.370 nan 0.000 0.493 297 R N 2.433 122.042 120.500 -1.484 0.000 2.193 297 R HA -0.110 4.229 4.340 -0.002 0.000 0.229 297 R C 1.329 177.347 176.300 -0.470 0.000 1.110 297 R CA 1.796 57.295 56.100 -1.002 0.000 0.988 297 R CB 0.156 30.211 30.300 -0.407 0.000 0.871 297 R HN 0.445 nan 8.270 nan 0.000 0.458 298 A N 0.310 122.885 122.820 -0.408 0.000 1.909 298 A HA 0.088 4.407 4.320 -0.002 0.000 0.209 298 A C 1.804 179.263 177.584 -0.209 0.000 1.247 298 A CA 0.156 52.057 52.037 -0.227 0.000 0.660 298 A CB 0.113 19.013 19.000 -0.167 0.000 0.910 298 A HN 0.181 nan 8.150 nan 0.000 0.465 299 I N -0.753 119.663 120.570 -0.258 0.000 2.716 299 I HA 0.176 4.345 4.170 -0.002 0.000 0.259 299 I C 1.656 177.667 176.117 -0.178 0.000 1.172 299 I CA 1.445 62.633 61.300 -0.188 0.000 1.478 299 I CB -1.788 36.112 38.000 -0.167 0.000 1.104 299 I HN 0.529 nan 8.210 nan 0.000 0.439 300 G N 1.360 109.981 108.800 -0.297 0.000 2.516 300 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.220 300 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.220 300 G C 0.590 175.427 174.900 -0.106 0.000 1.165 300 G CA 0.452 45.465 45.100 -0.147 0.000 1.013 300 G HN 0.254 nan 8.290 nan 0.000 0.590 301 T N -2.287 112.296 114.554 0.049 0.000 3.010 301 T HA 0.496 4.845 4.350 -0.002 0.000 0.257 301 T C 2.329 177.048 174.700 0.032 0.000 1.020 301 T CA 1.653 63.799 62.100 0.076 0.000 0.938 301 T CB 0.682 69.642 68.868 0.153 0.000 1.049 301 T HN 2.807 nan 8.240 nan 0.000 0.522 302 G N 0.997 109.804 108.800 0.012 0.000 2.153 302 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.252 302 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.252 302 G C 0.086 175.000 174.900 0.024 0.000 0.994 302 G CA 0.385 45.490 45.100 0.008 0.000 0.698 302 G HN 0.777 nan 8.290 nan 0.000 0.521 303 T N -0.974 113.602 114.554 0.037 0.000 2.893 303 T HA 0.479 4.828 4.350 -0.002 0.000 0.291 303 T C 1.029 175.753 174.700 0.039 0.000 1.028 303 T CA 0.130 62.255 62.100 0.041 0.000 0.995 303 T CB 1.703 70.604 68.868 0.055 0.000 1.051 303 T HN 0.176 nan 8.240 nan 0.000 0.470 304 N N 1.104 119.824 118.700 0.033 0.000 2.244 304 N HA -0.042 4.697 4.740 -0.002 0.000 0.183 304 N C -0.020 175.512 175.510 0.036 0.000 1.016 304 N CA 0.655 53.723 53.050 0.031 0.000 0.866 304 N CB 0.336 38.837 38.487 0.025 0.000 0.980 304 N HN 0.377 nan 8.380 nan 0.000 0.430 305 S N 0.929 116.654 115.700 0.040 0.000 2.640 305 S HA 0.457 4.926 4.470 -0.002 0.000 0.320 305 S C -2.672 171.960 174.600 0.054 0.000 1.097 305 S CA -1.096 57.129 58.200 0.042 0.000 1.092 305 S CB 1.987 65.207 63.200 0.034 0.000 0.988 305 S HN 0.140 nan 8.310 nan 0.000 0.470 306 P HA 0.304 nan 4.420 nan 0.000 0.278 306 P C -0.089 177.245 177.300 0.056 0.000 1.238 306 P CA -0.553 62.593 63.100 0.076 0.000 0.794 306 P CB 0.691 32.445 31.700 0.090 0.000 0.955 307 S N 2.697 118.435 115.700 0.064 0.000 2.608 307 S HA 0.216 4.685 4.470 -0.002 0.000 0.261 307 S C -1.654 172.950 174.600 0.008 0.000 1.314 307 S CA -0.731 57.495 58.200 0.043 0.000 0.992 307 S CB -0.177 63.060 63.200 0.062 0.000 0.935 307 S HN 0.222 nan 8.310 nan 0.000 0.564 308 P HA -0.073 nan 4.420 nan 0.000 0.216 308 P C 1.684 178.939 177.300 -0.075 0.000 1.150 308 P CA 0.502 63.581 63.100 -0.035 0.000 0.837 308 P CB -0.059 31.624 31.700 -0.028 0.000 0.786 309 L N -0.070 121.102 121.223 -0.086 0.000 1.994 309 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 309 L C 2.232 179.001 176.870 -0.168 0.000 1.071 309 L CA 2.271 57.017 54.840 -0.157 0.000 0.745 309 L CB -1.588 40.341 42.059 -0.215 0.000 0.892 309 L HN -0.107 nan 8.230 nan 0.000 0.431 310 A N -0.954 121.822 122.820 -0.074 0.000 1.908 310 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 310 A C 2.283 179.661 177.584 -0.344 0.000 1.181 310 A CA 2.183 54.087 52.037 -0.222 0.000 0.627 310 A CB -1.216 17.799 19.000 0.026 0.000 0.818 310 A HN 0.354 nan 8.150 nan 0.000 0.445 311 V N -0.308 119.515 119.914 -0.151 0.000 2.307 311 V HA -0.227 3.892 4.120 -0.002 0.000 0.245 311 V C 3.068 179.069 176.094 -0.155 0.000 1.045 311 V CA 1.929 64.166 62.300 -0.105 0.000 1.024 311 V CB -1.212 30.583 31.823 -0.047 0.000 0.651 311 V HN 0.632 nan 8.190 nan 0.000 0.449 312 A N 0.111 122.826 122.820 -0.175 0.000 1.883 312 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 312 A C 2.465 179.898 177.584 -0.250 0.000 1.186 312 A CA 2.210 54.144 52.037 -0.172 0.000 0.624 312 A CB -0.982 17.923 19.000 -0.159 0.000 0.822 312 A HN 0.600 nan 8.150 nan 0.000 0.444 313 A N 0.171 122.733 122.820 -0.429 0.000 1.958 313 A HA -0.190 4.129 4.320 -0.002 0.000 0.221 313 A C 2.455 179.696 177.584 -0.571 0.000 1.178 313 A CA 2.760 54.393 52.037 -0.673 0.000 0.642 313 A CB -0.880 17.333 19.000 -1.312 0.000 0.816 313 A HN 1.145 nan 8.150 nan 0.000 0.453 314 S N -1.384 114.078 115.700 -0.396 0.000 2.503 314 S HA 0.124 4.593 4.470 -0.002 0.000 0.217 314 S C 0.899 175.531 174.600 0.053 0.000 0.999 314 S CA -0.112 58.121 58.200 0.054 0.000 0.914 314 S CB -0.189 63.172 63.200 0.269 0.000 0.782 314 S HN 0.657 nan 8.310 nan 0.000 0.520 315 Q N 2.579 122.366 119.800 -0.021 0.000 2.492 315 Q HA 0.169 4.508 4.340 -0.002 0.000 0.238 315 Q C -0.131 175.878 176.000 0.015 0.000 1.045 315 Q CA -0.048 55.757 55.803 0.002 0.000 0.934 315 Q CB 0.144 28.870 28.738 -0.021 0.000 1.276 315 Q HN 0.681 nan 8.270 nan 0.000 0.521 316 N N 0.271 118.982 118.700 0.019 0.000 2.726 316 N HA -0.311 4.428 4.740 -0.002 0.000 0.287 316 N C 0.411 175.945 175.510 0.040 0.000 1.052 316 N CA 0.738 53.802 53.050 0.023 0.000 0.805 316 N CB -1.416 37.078 38.487 0.011 0.000 0.944 316 N HN 1.025 nan 8.380 nan 0.000 0.574 317 G N -0.388 108.446 108.800 0.056 0.000 2.253 317 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.251 317 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.251 317 G C 0.068 175.051 174.900 0.139 0.000 0.998 317 G CA 1.160 46.306 45.100 0.075 0.000 0.621 317 G HN 2.550 nan 8.290 nan 0.000 0.524 318 S N -2.445 113.347 115.700 0.153 0.000 2.978 318 S HA -0.041 4.428 4.470 -0.002 0.000 0.855 318 S C 0.267 174.982 174.600 0.192 0.000 0.951 318 S CA 0.520 58.854 58.200 0.223 0.000 1.377 318 S CB -1.132 62.286 63.200 0.363 0.000 0.983 318 S HN 1.384 nan 8.310 nan 0.000 0.235 319 L N 1.756 122.966 121.223 -0.022 0.000 2.640 319 L HA 0.703 5.042 4.340 -0.002 0.000 0.230 319 L C 1.044 177.551 176.870 -0.604 0.000 1.123 319 L CA 0.625 55.372 54.840 -0.154 0.000 0.900 319 L CB -0.020 41.945 42.059 -0.157 0.000 1.146 319 L HN 1.209 nan 8.230 nan 0.000 0.484 320 A N -1.122 121.256 122.820 -0.737 0.000 2.489 320 A HA 0.328 4.647 4.320 -0.002 0.000 0.293 320 A C -0.459 177.092 177.584 -0.055 0.000 1.004 320 A CA -0.589 50.995 52.037 -0.755 0.000 0.626 320 A CB 0.412 19.271 19.000 -0.234 0.000 1.345 320 A HN -0.106 nan 8.150 nan 0.000 0.447 321 N N 0.225 118.924 118.700 -0.001 0.000 2.251 321 N HA 0.128 4.867 4.740 -0.002 0.000 0.181 321 N C 0.528 175.981 175.510 -0.096 0.000 1.019 321 N CA 1.702 54.760 53.050 0.014 0.000 0.862 321 N CB 0.074 38.555 38.487 -0.011 0.000 0.992 321 N HN 1.263 nan 8.380 nan 0.000 0.429 322 S N -1.200 114.498 115.700 -0.003 0.000 2.565 322 S HA 0.505 4.974 4.470 -0.002 0.000 0.274 322 S C -1.696 172.971 174.600 0.112 0.000 1.144 322 S CA -1.043 57.146 58.200 -0.017 0.000 0.849 322 S CB 1.009 64.136 63.200 -0.121 0.000 1.103 322 S HN 0.222 nan 8.310 nan 0.000 0.455 323 Y N -0.035 120.380 120.300 0.191 0.000 2.553 323 Y HA 0.869 5.418 4.550 -0.002 0.000 0.347 323 Y C -0.883 175.116 175.900 0.165 0.000 1.019 323 Y CA -1.645 56.520 58.100 0.109 0.000 1.032 323 Y CB 1.674 40.177 38.460 0.072 0.000 1.284 323 Y HN 1.042 nan 8.280 nan 0.000 0.466 324 M N 3.318 123.209 119.600 0.485 0.000 2.238 324 M HA 0.518 4.997 4.480 -0.002 0.000 0.278 324 M C -1.689 174.837 176.300 0.376 0.000 1.040 324 M CA -0.306 55.247 55.300 0.422 0.000 0.969 324 M CB 1.970 34.813 32.600 0.406 0.000 1.694 324 M HN 0.828 nan 8.290 nan 0.000 0.472 325 S N 4.447 120.281 115.700 0.223 0.000 2.564 325 S HA 0.611 5.080 4.470 -0.002 0.000 0.278 325 S C -0.803 173.802 174.600 0.008 0.000 1.333 325 S CA -0.219 57.969 58.200 -0.020 0.000 1.048 325 S CB 0.242 63.369 63.200 -0.121 0.000 0.900 325 S HN 0.502 nan 8.310 nan 0.000 0.505 326 F N -0.406 119.449 119.950 -0.159 0.000 2.599 326 F HA 0.807 5.333 4.527 -0.002 0.000 0.311 326 F C -0.417 175.209 175.800 -0.289 0.000 1.076 326 F CA -1.172 56.735 58.000 -0.154 0.000 0.937 326 F CB 1.570 40.550 39.000 -0.033 0.000 1.282 326 F HN 0.379 nan 8.300 nan 0.000 0.460 327 S N 1.790 117.541 115.700 0.085 0.000 2.571 327 S HA 0.455 4.924 4.470 -0.002 0.000 0.238 327 S C -1.216 173.410 174.600 0.043 0.000 1.153 327 S CA -0.269 57.955 58.200 0.039 0.000 1.141 327 S CB 0.448 63.600 63.200 -0.080 0.000 1.133 327 S HN 0.886 nan 8.310 nan 0.000 0.464 328 T N 3.701 118.297 114.554 0.068 0.000 2.889 328 T HA 0.571 4.920 4.350 -0.002 0.000 0.291 328 T C -0.223 174.242 174.700 -0.391 0.000 0.995 328 T CA -0.120 61.868 62.100 -0.186 0.000 1.092 328 T CB 1.297 70.053 68.868 -0.187 0.000 0.954 328 T HN 0.494 nan 8.240 nan 0.000 0.506 329 S N 1.339 116.565 115.700 -0.790 0.000 2.568 329 S HA 0.767 5.236 4.470 -0.002 0.000 0.293 329 S C -1.532 172.148 174.600 -1.532 0.000 1.089 329 S CA -0.629 56.901 58.200 -1.116 0.000 0.945 329 S CB 0.911 63.293 63.200 -1.363 0.000 1.077 329 S HN 0.572 nan 8.310 nan 0.000 0.485 330 Y N -0.419 119.482 120.300 -0.665 0.000 2.669 330 Y HA 0.609 5.158 4.550 -0.002 0.000 0.335 330 Y C 1.015 176.813 175.900 -0.170 0.000 1.116 330 Y CA -1.003 56.923 58.100 -0.290 0.000 1.081 330 Y CB 0.685 39.105 38.460 -0.066 0.000 1.297 330 Y HN 0.678 nan 8.280 nan 0.000 0.484 331 A N -0.037 123.007 122.820 0.375 0.000 1.969 331 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 331 A C 0.912 178.607 177.584 0.184 0.000 1.169 331 A CA 2.215 54.454 52.037 0.337 0.000 0.635 331 A CB -0.686 18.489 19.000 0.291 0.000 0.810 331 A HN 0.793 nan 8.150 nan 0.000 0.445 332 D N -2.598 117.892 120.400 0.150 0.000 2.469 332 D HA 0.377 5.016 4.640 -0.002 0.000 0.215 332 D C 0.358 176.727 176.300 0.115 0.000 1.154 332 D CA 0.568 54.632 54.000 0.106 0.000 0.832 332 D CB 0.269 41.109 40.800 0.066 0.000 1.008 332 D HN 0.185 nan 8.370 nan 0.000 0.506 333 S N -1.771 114.023 115.700 0.156 0.000 2.724 333 S HA 0.786 5.255 4.470 -0.002 0.000 0.278 333 S C -1.430 173.292 174.600 0.203 0.000 1.190 333 S CA -0.264 58.061 58.200 0.209 0.000 0.860 333 S CB 1.219 64.575 63.200 0.260 0.000 1.206 333 S HN 0.490 nan 8.310 nan 0.000 0.507 334 G N 0.490 109.457 108.800 0.278 0.000 2.616 334 G HA2 0.538 4.497 3.960 -0.002 0.000 0.294 334 G HA3 0.538 4.497 3.960 -0.002 0.000 0.294 334 G C -2.371 172.695 174.900 0.277 0.000 1.489 334 G CA -0.625 44.582 45.100 0.178 0.000 0.836 334 G HN 0.679 nan 8.290 nan 0.000 0.527 335 L N 0.124 121.504 121.223 0.261 0.000 2.365 335 L HA 0.739 5.078 4.340 -0.002 0.000 0.273 335 L C -1.269 175.873 176.870 0.454 0.000 1.000 335 L CA -0.716 54.355 54.840 0.385 0.000 0.819 335 L CB 2.664 44.955 42.059 0.387 0.000 1.284 335 L HN 0.705 nan 8.230 nan 0.000 0.418 336 W N 3.117 124.499 121.300 0.138 0.000 3.042 336 W HA 0.660 5.319 4.660 -0.002 0.000 0.337 336 W C -0.289 175.995 176.519 -0.393 0.000 1.086 336 W CA -0.022 57.253 57.345 -0.116 0.000 1.236 336 W CB 1.998 31.435 29.460 -0.039 0.000 1.381 336 W HN 0.621 nan 8.180 nan 0.000 0.472 337 G N 3.328 111.423 108.800 -1.176 0.000 2.364 337 G HA2 0.450 4.409 3.960 -0.002 0.000 0.286 337 G HA3 0.450 4.409 3.960 -0.002 0.000 0.286 337 G C -2.089 172.269 174.900 -0.902 0.000 1.241 337 G CA -1.002 43.599 45.100 -0.830 0.000 0.887 337 G HN 0.505 nan 8.290 nan 0.000 0.484 338 M N -0.018 119.518 119.600 -0.107 0.000 2.535 338 M HA 0.784 5.263 4.480 -0.002 0.000 0.314 338 M C -1.954 174.652 176.300 0.509 0.000 1.153 338 M CA -1.141 54.248 55.300 0.148 0.000 0.924 338 M CB 2.022 34.664 32.600 0.070 0.000 1.710 338 M HN 0.653 nan 8.290 nan 0.000 0.451 339 Y N 5.210 125.758 120.300 0.413 0.000 2.328 339 Y HA 0.757 5.306 4.550 -0.002 0.000 0.333 339 Y C -1.647 174.381 175.900 0.213 0.000 0.958 339 Y CA -1.205 57.102 58.100 0.345 0.000 1.167 339 Y CB 0.787 39.496 38.460 0.414 0.000 1.151 339 Y HN 0.697 nan 8.280 nan 0.000 0.470 340 I N 6.014 126.381 120.570 -0.338 0.000 2.648 340 I HA 0.635 4.804 4.170 -0.002 0.000 0.304 340 I C -1.005 174.755 176.117 -0.594 0.000 1.009 340 I CA -1.378 59.720 61.300 -0.337 0.000 1.114 340 I CB 2.023 39.932 38.000 -0.152 0.000 1.293 340 I HN 0.294 nan 8.210 nan 0.000 0.449 341 V N 2.526 122.194 119.914 -0.411 0.000 2.524 341 V HA 0.440 4.559 4.120 -0.002 0.000 0.297 341 V C -0.083 175.862 176.094 -0.249 0.000 1.035 341 V CA -0.457 61.571 62.300 -0.454 0.000 0.867 341 V CB 1.730 33.310 31.823 -0.405 0.000 1.004 341 V HN 0.934 nan 8.190 nan 0.000 0.426 342 T N -0.073 114.354 114.554 -0.211 0.000 2.942 342 T HA 0.486 4.835 4.350 -0.002 0.000 0.289 342 T C -0.671 174.079 174.700 0.085 0.000 1.044 342 T CA -0.693 61.402 62.100 -0.010 0.000 1.023 342 T CB 2.130 71.003 68.868 0.009 0.000 1.123 342 T HN 0.544 nan 8.240 nan 0.000 0.512 343 D N 0.962 121.571 120.400 0.348 0.000 2.343 343 D HA 0.178 4.817 4.640 -0.002 0.000 0.255 343 D C 0.888 177.192 176.300 0.007 0.000 1.187 343 D CA -0.098 53.942 54.000 0.065 0.000 0.875 343 D CB 1.243 41.963 40.800 -0.133 0.000 1.136 343 D HN 0.576 nan 8.370 nan 0.000 0.469 344 S N 3.330 119.017 115.700 -0.022 0.000 2.469 344 S HA -0.091 4.378 4.470 -0.002 0.000 0.238 344 S C 1.203 175.779 174.600 -0.041 0.000 0.998 344 S CA 0.609 58.792 58.200 -0.028 0.000 0.957 344 S CB 0.112 63.292 63.200 -0.032 0.000 0.764 344 S HN 0.560 nan 8.310 nan 0.000 0.514 345 N N -0.212 118.450 118.700 -0.064 0.000 2.197 345 N HA 0.148 4.887 4.740 -0.002 0.000 0.201 345 N C 1.062 176.508 175.510 -0.107 0.000 1.148 345 N CA 0.255 53.262 53.050 -0.071 0.000 0.883 345 N CB 0.541 38.991 38.487 -0.061 0.000 1.012 345 N HN 0.193 nan 8.380 nan 0.000 0.507 346 E N -0.067 120.023 120.200 -0.184 0.000 2.364 346 E HA 0.172 4.521 4.350 -0.002 0.000 0.203 346 E C -0.324 176.110 176.600 -0.276 0.000 0.888 346 E CA 0.520 56.750 56.400 -0.284 0.000 0.989 346 E CB 0.334 29.764 29.700 -0.450 0.000 0.985 346 E HN 0.369 nan 8.360 nan 0.000 0.499 347 H N -0.103 118.952 119.070 -0.025 0.000 2.467 347 H HA 0.330 4.885 4.556 -0.002 0.000 0.331 347 H C -0.118 175.187 175.328 -0.038 0.000 1.120 347 H CA -0.681 55.351 56.048 -0.027 0.000 1.270 347 H CB 0.844 30.591 29.762 -0.025 0.000 1.466 347 H HN -0.103 nan 8.280 nan 0.000 0.504 348 N N 3.130 121.893 118.700 0.104 0.000 2.469 348 N HA -0.006 4.733 4.740 -0.002 0.000 0.239 348 N C 0.721 176.232 175.510 0.001 0.000 1.053 348 N CA -0.008 53.056 53.050 0.022 0.000 0.937 348 N CB 0.923 39.410 38.487 -0.001 0.000 1.163 348 N HN 0.407 nan 8.380 nan 0.000 0.509 349 V N 4.434 124.340 119.914 -0.013 0.000 2.453 349 V HA -0.245 3.874 4.120 -0.002 0.000 0.252 349 V C 2.562 178.616 176.094 -0.067 0.000 1.068 349 V CA 1.755 64.031 62.300 -0.040 0.000 1.070 349 V CB -0.599 31.205 31.823 -0.032 0.000 0.664 349 V HN 0.672 nan 8.190 nan 0.000 0.461 350 R N -0.246 120.203 120.500 -0.084 0.000 2.096 350 R HA -0.127 4.212 4.340 -0.002 0.000 0.235 350 R C 2.253 178.515 176.300 -0.063 0.000 1.127 350 R CA 1.430 57.462 56.100 -0.113 0.000 0.968 350 R CB -0.231 29.965 30.300 -0.173 0.000 0.861 350 R HN 0.471 nan 8.270 nan 0.000 0.440 351 L N 0.174 121.364 121.223 -0.054 0.000 2.046 351 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 351 L C 2.452 179.273 176.870 -0.082 0.000 1.077 351 L CA 0.894 55.704 54.840 -0.049 0.000 0.747 351 L CB -0.426 41.612 42.059 -0.036 0.000 0.896 351 L HN 0.289 nan 8.230 nan 0.000 0.432 352 I N -0.707 119.800 120.570 -0.104 0.000 2.353 352 I HA -0.169 4.000 4.170 -0.002 0.000 0.248 352 I C 2.238 178.254 176.117 -0.169 0.000 1.119 352 I CA 1.242 62.452 61.300 -0.149 0.000 1.417 352 I CB -0.065 37.841 38.000 -0.157 0.000 1.078 352 I HN -0.132 nan 8.210 nan 0.000 0.421 353 V N 1.668 121.506 119.914 -0.126 0.000 2.407 353 V HA -0.284 3.835 4.120 -0.002 0.000 0.248 353 V C 2.363 178.379 176.094 -0.130 0.000 1.055 353 V CA 2.016 64.239 62.300 -0.129 0.000 1.049 353 V CB -1.102 30.696 31.823 -0.042 0.000 0.662 353 V HN 0.480 nan 8.190 nan 0.000 0.455 354 N N 0.023 118.685 118.700 -0.064 0.000 2.084 354 N HA -0.161 4.578 4.740 -0.002 0.000 0.190 354 N C 1.838 177.268 175.510 -0.133 0.000 1.030 354 N CA 1.356 54.376 53.050 -0.050 0.000 0.849 354 N CB -0.300 38.184 38.487 -0.004 0.000 1.012 354 N HN 0.483 nan 8.380 nan 0.000 0.423 355 E N 0.967 121.067 120.200 -0.167 0.000 2.110 355 E HA -0.078 4.271 4.350 -0.002 0.000 0.193 355 E C 2.240 178.654 176.600 -0.310 0.000 0.988 355 E CA 0.420 56.696 56.400 -0.208 0.000 0.804 355 E CB -0.265 29.305 29.700 -0.216 0.000 0.745 355 E HN 0.454 nan 8.360 nan 0.000 0.458 356 I N 0.842 121.161 120.570 -0.419 0.000 2.226 356 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 356 I C 2.467 178.124 176.117 -0.766 0.000 1.100 356 I CA 0.840 61.740 61.300 -0.666 0.000 1.374 356 I CB -0.241 37.311 38.000 -0.747 0.000 1.057 356 I HN 0.051 nan 8.210 nan 0.000 0.413 357 L N 0.550 121.469 121.223 -0.506 0.000 2.046 357 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 357 L C 2.609 179.396 176.870 -0.139 0.000 1.077 357 L CA 1.382 56.044 54.840 -0.297 0.000 0.747 357 L CB -0.613 41.370 42.059 -0.126 0.000 0.896 357 L HN 0.250 nan 8.230 nan 0.000 0.432 358 K N 0.391 120.703 120.400 -0.148 0.000 2.209 358 K HA -0.257 4.062 4.320 -0.002 0.000 0.204 358 K C 1.982 178.550 176.600 -0.053 0.000 1.048 358 K CA 1.592 57.830 56.287 -0.080 0.000 0.940 358 K CB 0.155 32.602 32.500 -0.090 0.000 0.729 358 K HN 0.123 nan 8.250 nan 0.000 0.451 359 E N -0.371 119.761 120.200 -0.114 0.000 2.112 359 E HA -0.133 4.216 4.350 -0.002 0.000 0.190 359 E C 1.430 178.130 176.600 0.167 0.000 0.979 359 E CA 1.074 57.455 56.400 -0.033 0.000 0.814 359 E CB -0.117 29.506 29.700 -0.128 0.000 0.762 359 E HN 0.328 nan 8.360 nan 0.000 0.460 360 W N 1.435 122.742 121.300 0.012 0.000 2.388 360 W HA 0.005 4.664 4.660 -0.002 0.000 0.294 360 W C 1.829 178.359 176.519 0.018 0.000 1.212 360 W CA 0.919 58.295 57.345 0.052 0.000 1.271 360 W CB -0.629 28.872 29.460 0.070 0.000 1.126 360 W HN 0.167 nan 8.180 nan 0.000 0.535 361 K N 0.052 120.584 120.400 0.219 0.000 2.097 361 K HA -0.171 4.148 4.320 -0.002 0.000 0.206 361 K C 2.069 178.718 176.600 0.082 0.000 1.049 361 K CA 1.372 57.726 56.287 0.111 0.000 0.933 361 K CB -0.424 32.111 32.500 0.059 0.000 0.717 361 K HN 0.051 nan 8.250 nan 0.000 0.442 362 R N 1.482 122.031 120.500 0.081 0.000 2.091 362 R HA -0.119 4.220 4.340 -0.002 0.000 0.238 362 R C 2.199 178.544 176.300 0.075 0.000 1.136 362 R CA 1.298 57.434 56.100 0.061 0.000 0.959 362 R CB -0.211 30.119 30.300 0.050 0.000 0.856 362 R HN 0.145 nan 8.270 nan 0.000 0.437 363 I N 0.724 121.362 120.570 0.114 0.000 2.179 363 I HA -0.274 3.895 4.170 -0.002 0.000 0.242 363 I C 2.352 178.513 176.117 0.073 0.000 1.088 363 I CA 1.406 62.770 61.300 0.106 0.000 1.357 363 I CB -0.296 37.796 38.000 0.154 0.000 1.051 363 I HN 0.210 nan 8.210 nan 0.000 0.409 364 K N 0.667 121.106 120.400 0.065 0.000 2.103 364 K HA -0.181 4.138 4.320 -0.002 0.000 0.207 364 K C 2.072 178.684 176.600 0.021 0.000 1.048 364 K CA 1.919 58.222 56.287 0.027 0.000 0.930 364 K CB -0.223 32.285 32.500 0.013 0.000 0.716 364 K HN 0.374 nan 8.250 nan 0.000 0.444 365 S N -0.815 114.902 115.700 0.028 0.000 2.607 365 S HA 0.057 4.526 4.470 -0.002 0.000 0.224 365 S C 1.378 175.989 174.600 0.020 0.000 0.969 365 S CA 0.698 58.909 58.200 0.018 0.000 0.927 365 S CB 0.154 63.364 63.200 0.017 0.000 0.772 365 S HN 0.490 nan 8.310 nan 0.000 0.533 366 G N 1.204 110.020 108.800 0.027 0.000 2.267 366 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.257 366 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.257 366 G C 0.375 175.290 174.900 0.026 0.000 0.998 366 G CA 0.334 45.450 45.100 0.025 0.000 0.620 366 G HN 0.530 nan 8.290 nan 0.000 0.529 367 K N 1.443 121.858 120.400 0.025 0.000 3.271 367 K HA 0.347 4.666 4.320 -0.002 0.000 0.281 367 K C 0.865 177.482 176.600 0.028 0.000 1.000 367 K CA 0.675 56.975 56.287 0.023 0.000 1.087 367 K CB -0.962 31.550 32.500 0.020 0.000 1.214 367 K HN 0.787 nan 8.250 nan 0.000 0.313 368 I N -2.867 117.722 120.570 0.030 0.000 2.608 368 I HA 0.481 4.650 4.170 -0.002 0.000 0.295 368 I C 0.002 176.134 176.117 0.026 0.000 1.049 368 I CA -1.077 60.244 61.300 0.034 0.000 1.063 368 I CB 2.269 40.296 38.000 0.044 0.000 1.248 368 I HN 0.016 nan 8.210 nan 0.000 0.424 369 S N 2.613 118.328 115.700 0.024 0.000 2.632 369 S HA 0.254 4.723 4.470 -0.002 0.000 0.271 369 S C 0.471 175.082 174.600 0.017 0.000 1.260 369 S CA -0.416 57.795 58.200 0.019 0.000 1.010 369 S CB 1.473 64.684 63.200 0.018 0.000 0.965 369 S HN 0.718 nan 8.310 nan 0.000 0.534 370 D N 1.574 121.982 120.400 0.014 0.000 2.149 370 D HA -0.074 4.565 4.640 -0.002 0.000 0.198 370 D C 2.221 178.527 176.300 0.011 0.000 0.990 370 D CA 1.764 55.770 54.000 0.011 0.000 0.839 370 D CB -0.863 39.942 40.800 0.009 0.000 0.948 370 D HN 0.717 nan 8.370 nan 0.000 0.460 371 A N 1.626 124.454 122.820 0.013 0.000 1.883 371 A HA -0.240 4.079 4.320 -0.002 0.000 0.217 371 A C 2.063 179.657 177.584 0.016 0.000 1.186 371 A CA 2.070 54.115 52.037 0.014 0.000 0.624 371 A CB -0.681 18.329 19.000 0.015 0.000 0.822 371 A HN 0.475 nan 8.150 nan 0.000 0.444 372 E N -0.465 119.747 120.200 0.020 0.000 2.358 372 E HA -0.024 4.325 4.350 -0.002 0.000 0.195 372 E C 1.565 178.177 176.600 0.021 0.000 1.010 372 E CA 1.048 57.462 56.400 0.025 0.000 0.856 372 E CB -0.329 29.391 29.700 0.033 0.000 0.795 372 E HN 0.304 nan 8.360 nan 0.000 0.504 373 V N 1.947 121.870 119.914 0.015 0.000 2.323 373 V HA -0.239 3.880 4.120 -0.002 0.000 0.244 373 V C 1.821 177.912 176.094 -0.004 0.000 1.041 373 V CA 2.194 64.498 62.300 0.007 0.000 1.025 373 V CB -0.773 31.052 31.823 0.005 0.000 0.656 373 V HN 0.328 nan 8.190 nan 0.000 0.451 374 N N -0.336 118.363 118.700 -0.003 0.000 2.166 374 N HA -0.177 4.562 4.740 -0.002 0.000 0.186 374 N C 2.088 177.593 175.510 -0.009 0.000 1.019 374 N CA 1.053 54.097 53.050 -0.010 0.000 0.856 374 N CB -0.168 38.318 38.487 -0.002 0.000 0.993 374 N HN 0.318 nan 8.380 nan 0.000 0.426 375 R N 0.748 121.250 120.500 0.003 0.000 2.083 375 R HA -0.105 4.234 4.340 -0.002 0.000 0.237 375 R C 2.234 178.536 176.300 0.003 0.000 1.137 375 R CA 1.434 57.539 56.100 0.008 0.000 0.951 375 R CB -0.301 30.010 30.300 0.019 0.000 0.851 375 R HN 0.223 nan 8.270 nan 0.000 0.434 376 A N 1.381 124.203 122.820 0.003 0.000 1.883 376 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 376 A C 1.987 179.556 177.584 -0.025 0.000 1.186 376 A CA 1.574 53.610 52.037 -0.002 0.000 0.624 376 A CB -0.374 18.627 19.000 0.002 0.000 0.822 376 A HN 0.270 nan 8.150 nan 0.000 0.444 377 K N -0.414 119.962 120.400 -0.041 0.000 2.103 377 K HA -0.121 4.198 4.320 -0.002 0.000 0.207 377 K C 2.278 178.827 176.600 -0.086 0.000 1.048 377 K CA 1.188 57.429 56.287 -0.077 0.000 0.930 377 K CB -0.335 32.108 32.500 -0.094 0.000 0.716 377 K HN 0.471 nan 8.250 nan 0.000 0.444 378 A N 1.304 124.092 122.820 -0.053 0.000 1.898 378 A HA -0.215 4.104 4.320 -0.002 0.000 0.216 378 A C 2.148 179.721 177.584 -0.018 0.000 1.181 378 A CA 1.300 53.315 52.037 -0.037 0.000 0.620 378 A CB -0.448 18.547 19.000 -0.010 0.000 0.819 378 A HN 0.337 nan 8.150 nan 0.000 0.442 379 Q N -0.943 118.852 119.800 -0.008 0.000 2.020 379 Q HA -0.194 4.145 4.340 -0.002 0.000 0.202 379 Q C 2.024 178.025 176.000 0.002 0.000 0.982 379 Q CA 1.759 57.564 55.803 0.004 0.000 0.838 379 Q CB -0.256 28.488 28.738 0.010 0.000 0.899 379 Q HN 0.511 nan 8.270 nan 0.000 0.423 380 L N 1.286 122.502 121.223 -0.012 0.000 2.012 380 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 380 L C 1.970 178.836 176.870 -0.007 0.000 1.073 380 L CA 1.951 56.787 54.840 -0.007 0.000 0.748 380 L CB -0.582 41.464 42.059 -0.021 0.000 0.891 380 L HN 0.115 nan 8.230 nan 0.000 0.431 381 K N -0.770 119.598 120.400 -0.054 0.000 2.063 381 K HA -0.165 4.154 4.320 -0.002 0.000 0.208 381 K C 2.022 178.633 176.600 0.018 0.000 1.048 381 K CA 1.502 57.749 56.287 -0.066 0.000 0.928 381 K CB -0.356 32.044 32.500 -0.167 0.000 0.713 381 K HN 0.507 nan 8.250 nan 0.000 0.442 382 A N 1.316 124.151 122.820 0.024 0.000 1.898 382 A HA -0.087 4.232 4.320 -0.002 0.000 0.216 382 A C 2.347 179.957 177.584 0.044 0.000 1.181 382 A CA 1.746 53.809 52.037 0.043 0.000 0.620 382 A CB -0.620 18.401 19.000 0.035 0.000 0.819 382 A HN 0.343 nan 8.150 nan 0.000 0.442 383 A N -0.482 122.361 122.820 0.039 0.000 1.933 383 A HA -0.022 4.297 4.320 -0.002 0.000 0.218 383 A C 2.095 179.716 177.584 0.062 0.000 1.175 383 A CA 1.576 53.640 52.037 0.044 0.000 0.628 383 A CB -0.486 18.538 19.000 0.040 0.000 0.814 383 A HN 0.474 nan 8.150 nan 0.000 0.444 384 L N -1.608 119.662 121.223 0.077 0.000 2.307 384 L HA 0.090 4.429 4.340 -0.002 0.000 0.211 384 L C 2.084 179.010 176.870 0.092 0.000 1.099 384 L CA 0.458 55.362 54.840 0.107 0.000 0.816 384 L CB -0.079 42.074 42.059 0.156 0.000 0.952 384 L HN 0.326 nan 8.230 nan 0.000 0.455 385 L N -1.814 119.459 121.223 0.083 0.000 2.526 385 L HA 0.085 4.424 4.340 -0.002 0.000 0.210 385 L C 2.037 178.944 176.870 0.062 0.000 1.048 385 L CA 0.109 54.999 54.840 0.083 0.000 0.852 385 L CB -0.116 42.016 42.059 0.122 0.000 1.128 385 L HN 0.056 nan 8.230 nan 0.000 0.482 386 L N 0.351 121.610 121.223 0.060 0.000 2.275 386 L HA -0.097 4.242 4.340 -0.002 0.000 0.215 386 L C 2.515 179.404 176.870 0.032 0.000 1.119 386 L CA 1.240 56.106 54.840 0.043 0.000 0.790 386 L CB -0.443 41.642 42.059 0.042 0.000 0.919 386 L HN 0.355 nan 8.230 nan 0.000 0.443 387 S N -0.590 115.131 115.700 0.034 0.000 2.562 387 S HA 0.052 4.521 4.470 -0.002 0.000 0.221 387 S C 1.018 175.630 174.600 0.020 0.000 0.975 387 S CA -0.004 58.211 58.200 0.026 0.000 0.918 387 S CB -0.376 62.842 63.200 0.029 0.000 0.772 387 S HN 0.332 nan 8.310 nan 0.000 0.531 388 L N 2.281 123.518 121.223 0.023 0.000 2.480 388 L HA 0.337 4.676 4.340 -0.002 0.000 0.243 388 L C 1.083 177.957 176.870 0.007 0.000 1.315 388 L CA -0.337 54.511 54.840 0.014 0.000 1.231 388 L CB -0.065 42.005 42.059 0.018 0.000 1.444 388 L HN 0.165 nan 8.230 nan 0.000 0.409 389 D N 1.130 121.532 120.400 0.004 0.000 2.394 389 D HA 0.043 4.682 4.640 -0.002 0.000 0.237 389 D C 1.166 177.463 176.300 -0.006 0.000 1.028 389 D CA 0.671 54.670 54.000 -0.001 0.000 0.937 389 D CB 0.395 41.195 40.800 0.001 0.000 1.072 389 D HN 0.356 nan 8.370 nan 0.000 0.457 390 G N -0.118 108.680 108.800 -0.004 0.000 2.667 390 G HA2 0.207 4.166 3.960 -0.002 0.000 0.250 390 G HA3 0.207 4.166 3.960 -0.002 0.000 0.250 390 G C 1.170 176.067 174.900 -0.004 0.000 1.212 390 G CA 0.565 45.662 45.100 -0.004 0.000 0.874 390 G HN 0.248 nan 8.290 nan 0.000 0.561 391 S N -0.609 115.090 115.700 -0.000 0.000 2.382 391 S HA -0.151 4.318 4.470 -0.002 0.000 0.228 391 S C 2.125 176.733 174.600 0.013 0.000 1.027 391 S CA 1.972 60.174 58.200 0.003 0.000 0.991 391 S CB -0.613 62.594 63.200 0.012 0.000 0.823 391 S HN 0.508 nan 8.310 nan 0.000 0.469 392 T N 2.775 117.339 114.554 0.017 0.000 2.708 392 T HA 0.085 4.434 4.350 -0.002 0.000 0.266 392 T C 2.244 176.927 174.700 -0.029 0.000 1.037 392 T CA 1.443 63.542 62.100 -0.002 0.000 1.146 392 T CB -0.870 68.002 68.868 0.008 0.000 0.865 392 T HN 0.638 nan 8.240 nan 0.000 0.435 393 A N 0.949 123.758 122.820 -0.018 0.000 1.933 393 A HA -0.001 4.318 4.320 -0.002 0.000 0.218 393 A C 2.279 179.855 177.584 -0.014 0.000 1.175 393 A CA 1.137 53.163 52.037 -0.018 0.000 0.628 393 A CB -0.746 18.248 19.000 -0.009 0.000 0.814 393 A HN 0.538 nan 8.150 nan 0.000 0.444 394 I N -0.862 119.701 120.570 -0.011 0.000 2.353 394 I HA -0.163 4.006 4.170 -0.002 0.000 0.248 394 I C 2.303 178.407 176.117 -0.022 0.000 1.119 394 I CA 0.775 62.066 61.300 -0.015 0.000 1.417 394 I CB -0.243 37.751 38.000 -0.011 0.000 1.078 394 I HN 0.141 nan 8.210 nan 0.000 0.421 395 V N 0.951 120.863 119.914 -0.003 0.000 2.343 395 V HA -0.286 3.833 4.120 -0.002 0.000 0.247 395 V C 2.537 178.634 176.094 0.004 0.000 1.051 395 V CA 2.157 64.466 62.300 0.015 0.000 1.036 395 V CB -0.554 31.314 31.823 0.075 0.000 0.654 395 V HN 0.439 nan 8.190 nan 0.000 0.451 396 E N 0.620 120.841 120.200 0.034 0.000 2.130 396 E HA -0.293 4.056 4.350 -0.002 0.000 0.196 396 E C 1.738 178.308 176.600 -0.051 0.000 0.998 396 E CA 2.127 58.573 56.400 0.077 0.000 0.806 396 E CB -0.357 29.360 29.700 0.028 0.000 0.738 396 E HN 0.697 nan 8.360 nan 0.000 0.459 397 D N -0.870 119.481 120.400 -0.082 0.000 2.120 397 D HA -0.037 4.602 4.640 -0.002 0.000 0.202 397 D C 1.942 178.122 176.300 -0.200 0.000 0.972 397 D CA 1.351 55.279 54.000 -0.121 0.000 0.837 397 D CB -0.107 40.654 40.800 -0.064 0.000 0.989 397 D HN 0.292 nan 8.370 nan 0.000 0.469 398 I N 0.529 120.988 120.570 -0.186 0.000 2.091 398 I HA -0.197 3.972 4.170 -0.002 0.000 0.239 398 I C 2.552 178.431 176.117 -0.396 0.000 1.061 398 I CA 1.504 62.673 61.300 -0.218 0.000 1.317 398 I CB -0.856 37.053 38.000 -0.151 0.000 1.031 398 I HN 0.150 nan 8.210 nan 0.000 0.401 399 G N 0.510 108.911 108.800 -0.665 0.000 2.553 399 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.218 399 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.218 399 G C 1.804 176.060 174.900 -1.074 0.000 1.195 399 G CA 0.965 45.179 45.100 -1.476 0.000 0.779 399 G HN 0.250 nan 8.290 nan 0.000 0.577 400 R N 0.101 120.175 120.500 -0.712 0.000 2.081 400 R HA -0.066 4.273 4.340 -0.002 0.000 0.235 400 R C 2.771 178.799 176.300 -0.453 0.000 1.131 400 R CA 1.754 57.620 56.100 -0.389 0.000 0.960 400 R CB -0.438 29.707 30.300 -0.259 0.000 0.856 400 R HN 0.510 nan 8.270 nan 0.000 0.436 401 Q N -0.325 119.218 119.800 -0.429 0.000 2.061 401 Q HA -0.140 4.199 4.340 -0.002 0.000 0.204 401 Q C 2.172 177.997 176.000 -0.292 0.000 0.984 401 Q CA 1.905 57.475 55.803 -0.389 0.000 0.846 401 Q CB 0.050 28.627 28.738 -0.269 0.000 0.902 401 Q HN 0.209 nan 8.270 nan 0.000 0.421 402 V N -0.134 119.625 119.914 -0.259 0.000 2.270 402 V HA -0.177 3.942 4.120 -0.002 0.000 0.245 402 V C 2.072 178.075 176.094 -0.152 0.000 1.043 402 V CA 1.330 63.521 62.300 -0.181 0.000 1.014 402 V CB -0.462 31.260 31.823 -0.168 0.000 0.645 402 V HN 0.198 nan 8.190 nan 0.000 0.447 403 V N 1.145 120.954 119.914 -0.174 0.000 3.330 403 V HA -0.136 3.983 4.120 -0.002 0.000 0.273 403 V C 1.948 178.018 176.094 -0.040 0.000 1.179 403 V CA 2.254 64.510 62.300 -0.074 0.000 1.174 403 V CB -0.550 31.268 31.823 -0.008 0.000 0.794 403 V HN 0.897 nan 8.190 nan 0.000 0.527 404 T N -7.486 107.004 114.554 -0.106 0.000 3.041 404 T HA 0.133 4.482 4.350 -0.002 0.000 0.276 404 T C 1.156 175.833 174.700 -0.038 0.000 0.948 404 T CA 0.663 62.734 62.100 -0.050 0.000 0.885 404 T CB 0.822 69.582 68.868 -0.180 0.000 1.175 404 T HN 0.222 nan 8.240 nan 0.000 0.529 405 T N -0.116 114.384 114.554 -0.091 0.000 3.029 405 T HA 0.478 4.827 4.350 -0.002 0.000 0.256 405 T C 1.359 176.036 174.700 -0.038 0.000 0.914 405 T CA 0.762 62.829 62.100 -0.054 0.000 0.880 405 T CB 0.135 68.933 68.868 -0.116 0.000 1.246 405 T HN 0.790 nan 8.240 nan 0.000 0.523 406 G N 2.726 111.492 108.800 -0.057 0.000 2.141 406 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.242 406 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.242 406 G C -0.048 174.826 174.900 -0.043 0.000 0.982 406 G CA 0.692 45.769 45.100 -0.039 0.000 0.662 406 G HN 0.784 nan 8.290 nan 0.000 0.527 407 K N -2.334 118.027 120.400 -0.064 0.000 2.680 407 K HA 0.764 5.083 4.320 -0.002 0.000 0.295 407 K C -1.240 175.314 176.600 -0.076 0.000 1.052 407 K CA -1.363 54.891 56.287 -0.055 0.000 0.863 407 K CB 1.070 33.552 32.500 -0.030 0.000 1.549 407 K HN 0.102 nan 8.250 nan 0.000 0.391 408 R N 1.520 121.985 120.500 -0.058 0.000 2.502 408 R HA 0.385 4.724 4.340 -0.002 0.000 0.300 408 R C -1.224 175.061 176.300 -0.024 0.000 0.984 408 R CA -0.654 55.409 56.100 -0.061 0.000 0.882 408 R CB 1.166 31.426 30.300 -0.067 0.000 1.180 408 R HN 0.706 nan 8.270 nan 0.000 0.444 409 L N 3.726 124.948 121.223 -0.002 0.000 2.313 409 L HA 0.160 4.499 4.340 -0.002 0.000 0.282 409 L C 1.100 177.986 176.870 0.026 0.000 1.092 409 L CA -0.139 54.721 54.840 0.033 0.000 0.831 409 L CB 1.117 43.231 42.059 0.092 0.000 1.159 409 L HN 0.681 nan 8.230 nan 0.000 0.442 410 S N 3.558 119.268 115.700 0.016 0.000 2.576 410 S HA 0.153 4.622 4.470 -0.002 0.000 0.272 410 S C -1.725 172.892 174.600 0.030 0.000 1.352 410 S CA -0.991 57.218 58.200 0.014 0.000 1.021 410 S CB 0.918 64.122 63.200 0.006 0.000 0.887 410 S HN 0.407 nan 8.310 nan 0.000 0.542 411 P HA -0.138 nan 4.420 nan 0.000 0.216 411 P C 1.251 178.593 177.300 0.069 0.000 1.157 411 P CA 1.516 64.647 63.100 0.052 0.000 0.880 411 P CB -0.026 31.695 31.700 0.034 0.000 0.791 412 E N -0.237 119.982 120.200 0.032 0.000 2.070 412 E HA -0.210 4.139 4.350 -0.002 0.000 0.197 412 E C 1.959 178.594 176.600 0.059 0.000 1.004 412 E CA 1.409 57.821 56.400 0.019 0.000 0.805 412 E CB -0.855 28.835 29.700 -0.016 0.000 0.744 412 E HN 0.442 nan 8.360 nan 0.000 0.451 413 E N -0.120 120.101 120.200 0.034 0.000 2.072 413 E HA -0.126 4.223 4.350 -0.002 0.000 0.191 413 E C 2.126 178.713 176.600 -0.022 0.000 0.985 413 E CA 1.234 57.644 56.400 0.018 0.000 0.801 413 E CB -0.034 29.677 29.700 0.018 0.000 0.750 413 E HN 0.078 nan 8.360 nan 0.000 0.452 414 V N 1.130 121.033 119.914 -0.018 0.000 2.407 414 V HA -0.241 3.878 4.120 -0.002 0.000 0.248 414 V C 2.006 178.000 176.094 -0.167 0.000 1.055 414 V CA 1.594 63.807 62.300 -0.145 0.000 1.049 414 V CB -0.516 31.310 31.823 0.005 0.000 0.662 414 V HN 0.222 nan 8.190 nan 0.000 0.455 415 F N 1.499 121.367 119.950 -0.136 0.000 2.134 415 F HA -0.173 4.353 4.527 -0.002 0.000 0.299 415 F C 2.396 178.115 175.800 -0.135 0.000 1.097 415 F CA 2.144 60.075 58.000 -0.114 0.000 1.264 415 F CB -0.126 38.835 39.000 -0.065 0.000 1.001 415 F HN 0.192 nan 8.300 nan 0.000 0.479 416 E N 0.105 120.386 120.200 0.135 0.000 2.072 416 E HA -0.207 4.142 4.350 -0.002 0.000 0.191 416 E C 2.112 178.636 176.600 -0.126 0.000 0.985 416 E CA 1.457 57.886 56.400 0.047 0.000 0.801 416 E CB -0.397 29.331 29.700 0.046 0.000 0.750 416 E HN 0.332 nan 8.360 nan 0.000 0.452 417 Q N -0.115 119.536 119.800 -0.248 0.000 2.135 417 Q HA -0.110 4.229 4.340 -0.002 0.000 0.204 417 Q C 2.330 178.098 176.000 -0.386 0.000 0.981 417 Q CA 1.506 57.086 55.803 -0.372 0.000 0.856 417 Q CB -0.476 27.781 28.738 -0.802 0.000 0.902 417 Q HN 0.304 nan 8.270 nan 0.000 0.425 418 V N 0.646 120.282 119.914 -0.463 0.000 2.379 418 V HA -0.180 3.939 4.120 -0.002 0.000 0.243 418 V C 1.955 177.882 176.094 -0.279 0.000 1.035 418 V CA 1.714 63.810 62.300 -0.340 0.000 1.035 418 V CB -0.616 30.994 31.823 -0.355 0.000 0.673 418 V HN 0.274 nan 8.190 nan 0.000 0.457 419 D N 0.899 121.077 120.400 -0.369 0.000 2.190 419 D HA -0.249 4.390 4.640 -0.002 0.000 0.200 419 D C 2.089 178.313 176.300 -0.126 0.000 0.992 419 D CA 1.526 55.360 54.000 -0.277 0.000 0.854 419 D CB -0.077 40.571 40.800 -0.253 0.000 0.936 419 D HN 0.626 nan 8.370 nan 0.000 0.462 420 K N -0.014 120.326 120.400 -0.100 0.000 2.459 420 K HA 0.024 4.343 4.320 -0.002 0.000 0.193 420 K C 0.635 177.210 176.600 -0.042 0.000 1.030 420 K CA -0.007 56.250 56.287 -0.050 0.000 1.026 420 K CB -0.039 32.442 32.500 -0.031 0.000 0.809 420 K HN 0.180 nan 8.250 nan 0.000 0.504 421 I N 3.318 123.853 120.570 -0.058 0.000 2.752 421 I HA -0.077 4.092 4.170 -0.002 0.000 0.287 421 I C 0.724 176.823 176.117 -0.028 0.000 1.188 421 I CA 0.241 61.519 61.300 -0.037 0.000 1.427 421 I CB 0.669 38.641 38.000 -0.048 0.000 1.365 421 I HN 0.295 nan 8.210 nan 0.000 0.585 422 T N 1.844 116.390 114.554 -0.013 0.000 2.926 422 T HA 0.281 4.630 4.350 -0.002 0.000 0.289 422 T C 0.680 175.381 174.700 0.001 0.000 1.054 422 T CA -0.947 61.149 62.100 -0.006 0.000 1.015 422 T CB 2.110 70.979 68.868 0.000 0.000 1.167 422 T HN 0.669 nan 8.240 nan 0.000 0.526 423 K N 0.136 120.539 120.400 0.005 0.000 2.032 423 K HA -0.210 4.109 4.320 -0.002 0.000 0.209 423 K C 1.507 178.119 176.600 0.020 0.000 1.048 423 K CA 2.232 58.526 56.287 0.013 0.000 0.927 423 K CB -0.496 32.012 32.500 0.013 0.000 0.712 423 K HN 0.708 nan 8.250 nan 0.000 0.441 424 D N 0.848 121.258 120.400 0.017 0.000 2.097 424 D HA -0.158 4.481 4.640 -0.002 0.000 0.195 424 D C 1.537 177.856 176.300 0.031 0.000 0.989 424 D CA 1.273 55.285 54.000 0.021 0.000 0.827 424 D CB -0.128 40.680 40.800 0.014 0.000 0.966 424 D HN 0.209 nan 8.370 nan 0.000 0.456 425 D N -0.047 120.370 120.400 0.028 0.000 2.133 425 D HA -0.182 4.457 4.640 -0.002 0.000 0.192 425 D C 2.313 178.657 176.300 0.073 0.000 1.001 425 D CA 0.813 54.838 54.000 0.042 0.000 0.844 425 D CB -0.300 40.514 40.800 0.024 0.000 0.944 425 D HN 0.352 nan 8.370 nan 0.000 0.447 426 I N 0.976 121.576 120.570 0.049 0.000 2.179 426 I HA -0.248 3.921 4.170 -0.002 0.000 0.242 426 I C 2.525 178.714 176.117 0.120 0.000 1.088 426 I CA 0.804 62.144 61.300 0.067 0.000 1.357 426 I CB -0.225 37.793 38.000 0.029 0.000 1.051 426 I HN -0.027 nan 8.210 nan 0.000 0.409 427 I N 0.230 120.846 120.570 0.076 0.000 2.264 427 I HA -0.318 3.851 4.170 -0.002 0.000 0.248 427 I C 2.604 178.756 176.117 0.058 0.000 1.111 427 I CA 1.309 62.646 61.300 0.062 0.000 1.382 427 I CB -0.388 37.635 38.000 0.038 0.000 1.060 427 I HN 0.263 nan 8.210 nan 0.000 0.418 428 M N -0.773 118.867 119.600 0.067 0.000 2.099 428 M HA -0.219 4.261 4.480 -0.002 0.000 0.262 428 M C 2.335 178.671 176.300 0.061 0.000 1.067 428 M CA 1.871 57.198 55.300 0.045 0.000 1.124 428 M CB -1.014 31.608 32.600 0.037 0.000 1.353 428 M HN 0.403 nan 8.290 nan 0.000 0.410 429 W N 1.664 122.925 121.300 -0.065 0.000 2.335 429 W HA -0.208 4.451 4.660 -0.002 0.000 0.311 429 W C 2.599 179.011 176.519 -0.178 0.000 1.213 429 W CA 2.675 59.964 57.345 -0.093 0.000 1.274 429 W CB -0.252 29.129 29.460 -0.132 0.000 1.148 429 W HN 0.253 nan 8.180 nan 0.000 0.498 430 A N 0.335 123.210 122.820 0.091 0.000 1.902 430 A HA -0.261 4.058 4.320 -0.002 0.000 0.217 430 A C 1.919 179.332 177.584 -0.285 0.000 1.181 430 A CA 1.937 53.894 52.037 -0.134 0.000 0.623 430 A CB -1.058 17.951 19.000 0.016 0.000 0.818 430 A HN 0.482 nan 8.150 nan 0.000 0.443 431 N N -1.847 116.758 118.700 -0.158 0.000 2.270 431 N HA -0.132 4.607 4.740 -0.002 0.000 0.181 431 N C 1.636 177.042 175.510 -0.174 0.000 1.016 431 N CA 1.477 54.444 53.050 -0.138 0.000 0.870 431 N CB -0.282 38.169 38.487 -0.060 0.000 0.979 431 N HN 0.655 nan 8.380 nan 0.000 0.431 432 Y N 2.308 122.386 120.300 -0.370 0.000 2.184 432 Y HA 0.003 4.552 4.550 -0.002 0.000 0.290 432 Y C 2.051 177.636 175.900 -0.524 0.000 1.129 432 Y CA 1.442 59.301 58.100 -0.402 0.000 1.144 432 Y CB -0.026 38.188 38.460 -0.411 0.000 0.995 432 Y HN -0.123 nan 8.280 nan 0.000 0.513 433 R N 0.005 119.898 120.500 -1.011 0.000 2.246 433 R HA 0.176 4.515 4.340 -0.002 0.000 0.199 433 R C 1.002 176.793 176.300 -0.848 0.000 0.984 433 R CA 0.658 56.059 56.100 -1.164 0.000 1.015 433 R CB -0.101 29.191 30.300 -1.681 0.000 0.930 433 R HN 0.388 nan 8.270 nan 0.000 0.475 434 L N 0.616 121.440 121.223 -0.666 0.000 3.110 434 L HA 0.308 4.647 4.340 -0.002 0.000 0.266 434 L C -0.176 176.538 176.870 -0.260 0.000 1.257 434 L CA -0.251 54.317 54.840 -0.454 0.000 1.038 434 L CB 0.341 42.128 42.059 -0.453 0.000 1.395 434 L HN -0.129 nan 8.230 nan 0.000 0.566 435 Q N 1.256 120.891 119.800 -0.276 0.000 2.274 435 Q HA 0.335 4.674 4.340 -0.002 0.000 0.268 435 Q C -0.470 175.423 176.000 -0.178 0.000 1.015 435 Q CA -0.320 55.378 55.803 -0.175 0.000 0.775 435 Q CB 1.044 29.699 28.738 -0.139 0.000 1.256 435 Q HN 0.168 nan 8.270 nan 0.000 0.442 436 N N 3.040 121.663 118.700 -0.128 0.000 2.714 436 N HA -0.176 4.563 4.740 -0.002 0.000 0.253 436 N C -1.242 174.179 175.510 -0.149 0.000 1.024 436 N CA 1.007 53.991 53.050 -0.110 0.000 0.726 436 N CB -0.391 38.044 38.487 -0.087 0.000 0.908 436 N HN 0.561 nan 8.380 nan 0.000 0.542 437 K N -0.030 120.266 120.400 -0.173 0.000 2.477 437 K HA 0.485 4.804 4.320 -0.002 0.000 0.255 437 K C -2.382 174.126 176.600 -0.152 0.000 0.952 437 K CA -1.334 54.819 56.287 -0.222 0.000 0.826 437 K CB 2.742 35.019 32.500 -0.372 0.000 1.331 437 K HN -0.090 nan 8.250 nan 0.000 0.437 438 P HA 0.123 nan 4.420 nan 0.000 0.271 438 P C -0.507 176.836 177.300 0.071 0.000 1.218 438 P CA -0.369 62.744 63.100 0.021 0.000 0.780 438 P CB 0.854 32.630 31.700 0.126 0.000 0.901 439 V N -0.267 119.768 119.914 0.202 0.000 2.686 439 V HA 0.688 4.807 4.120 -0.002 0.000 0.306 439 V C -0.357 175.905 176.094 0.279 0.000 1.065 439 V CA -0.688 61.777 62.300 0.275 0.000 0.894 439 V CB 1.555 33.492 31.823 0.190 0.000 1.004 439 V HN 0.752 nan 8.190 nan 0.000 0.424 440 S N 6.509 122.393 115.700 0.307 0.000 2.638 440 S HA 0.912 5.381 4.470 -0.002 0.000 0.298 440 S C -0.486 174.175 174.600 0.101 0.000 1.111 440 S CA -0.739 57.509 58.200 0.080 0.000 1.027 440 S CB 1.994 65.097 63.200 -0.161 0.000 1.064 440 S HN 1.519 nan 8.310 nan 0.000 0.525 441 M N 1.580 121.183 119.600 0.005 0.000 2.578 441 M HA 0.612 5.091 4.480 -0.002 0.000 0.276 441 M C -2.441 173.776 176.300 -0.139 0.000 1.245 441 M CA -0.641 54.650 55.300 -0.016 0.000 0.871 441 M CB 1.959 34.544 32.600 -0.025 0.000 1.722 441 M HN 0.679 nan 8.290 nan 0.000 0.473 442 V N 1.762 121.600 119.914 -0.127 0.000 2.851 442 V HA 0.912 5.031 4.120 -0.002 0.000 0.307 442 V C -1.050 174.948 176.094 -0.160 0.000 1.129 442 V CA -0.632 61.558 62.300 -0.183 0.000 0.932 442 V CB 1.853 33.633 31.823 -0.071 0.000 1.024 442 V HN 0.994 nan 8.190 nan 0.000 0.426 443 A N 3.986 126.690 122.820 -0.194 0.000 2.449 443 A HA 0.974 5.293 4.320 -0.002 0.000 0.302 443 A C -1.747 175.822 177.584 -0.025 0.000 1.048 443 A CA -0.549 51.460 52.037 -0.046 0.000 0.708 443 A CB 1.817 20.870 19.000 0.089 0.000 1.274 443 A HN 1.120 nan 8.150 nan 0.000 0.410 444 L N 2.008 123.233 121.223 0.004 0.000 2.438 444 L HA 0.851 5.190 4.340 -0.002 0.000 0.270 444 L C 0.318 177.184 176.870 -0.006 0.000 0.972 444 L CA 1.341 56.166 54.840 -0.025 0.000 0.831 444 L CB 1.441 43.464 42.059 -0.061 0.000 1.273 444 L HN 2.124 nan 8.230 nan 0.000 0.405 445 G N 4.182 112.969 108.800 -0.023 0.000 2.317 445 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.196 445 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.196 445 G C -0.786 174.107 174.900 -0.013 0.000 1.255 445 G CA -0.151 44.929 45.100 -0.032 0.000 1.243 445 G HN 0.974 nan 8.290 nan 0.000 0.535 446 N N 1.204 119.895 118.700 -0.016 0.000 2.971 446 N HA 0.308 5.047 4.740 -0.002 0.000 0.294 446 N C 1.462 176.968 175.510 -0.007 0.000 1.210 446 N CA 1.295 54.335 53.050 -0.017 0.000 1.157 446 N CB 0.332 38.805 38.487 -0.024 0.000 1.450 446 N HN 0.643 nan 8.380 nan 0.000 0.527 447 T N 0.196 114.755 114.554 0.008 0.000 2.897 447 T HA -0.185 4.164 4.350 -0.002 0.000 0.271 447 T C 1.802 176.462 174.700 -0.066 0.000 1.084 447 T CA 1.935 64.054 62.100 0.030 0.000 1.123 447 T CB -0.303 68.607 68.868 0.071 0.000 0.865 447 T HN 0.644 nan 8.240 nan 0.000 0.496 448 S N -0.285 115.367 115.700 -0.080 0.000 2.441 448 S HA -0.141 4.328 4.470 -0.002 0.000 0.242 448 S C 1.965 176.498 174.600 -0.112 0.000 1.018 448 S CA 1.905 60.041 58.200 -0.108 0.000 0.988 448 S CB -0.895 62.259 63.200 -0.077 0.000 0.778 448 S HN 0.586 nan 8.310 nan 0.000 0.498 449 T N 0.435 114.939 114.554 -0.082 0.000 3.085 449 T HA 0.380 4.729 4.350 -0.002 0.000 0.264 449 T C 0.002 174.651 174.700 -0.085 0.000 1.019 449 T CA -0.331 61.720 62.100 -0.081 0.000 0.910 449 T CB -0.159 68.679 68.868 -0.050 0.000 1.059 449 T HN 0.178 nan 8.240 nan 0.000 0.542 450 V N 5.318 125.196 119.914 -0.060 0.000 2.461 450 V HA 0.430 4.549 4.120 -0.002 0.000 0.275 450 V C -1.835 174.248 176.094 -0.020 0.000 1.047 450 V CA -1.859 60.453 62.300 0.020 0.000 0.955 450 V CB 1.073 33.038 31.823 0.237 0.000 0.988 450 V HN 0.396 nan 8.190 nan 0.000 0.471 451 P HA 0.181 nan 4.420 nan 0.000 0.274 451 P C -0.599 176.785 177.300 0.140 0.000 1.237 451 P CA -0.387 62.602 63.100 -0.185 0.000 0.793 451 P CB 0.836 32.176 31.700 -0.599 0.000 0.977 452 N N 0.333 119.143 118.700 0.184 0.000 2.448 452 N HA 0.033 4.772 4.740 -0.002 0.000 0.274 452 N C 1.040 176.711 175.510 0.270 0.000 1.239 452 N CA -0.520 52.745 53.050 0.358 0.000 0.982 452 N CB 0.138 38.798 38.487 0.288 0.000 1.199 452 N HN 0.035 nan 8.380 nan 0.000 0.576 453 V N 0.611 120.654 119.914 0.215 0.000 2.332 453 V HA -0.260 3.859 4.120 -0.002 0.000 0.248 453 V C 2.731 178.921 176.094 0.160 0.000 1.055 453 V CA 2.654 65.053 62.300 0.165 0.000 1.038 453 V CB -1.179 30.714 31.823 0.118 0.000 0.651 453 V HN 0.906 nan 8.190 nan 0.000 0.450 454 S N -0.774 115.016 115.700 0.150 0.000 2.423 454 S HA -0.266 4.203 4.470 -0.002 0.000 0.231 454 S C 1.964 176.639 174.600 0.125 0.000 1.014 454 S CA 1.660 59.929 58.200 0.114 0.000 0.965 454 S CB -0.720 62.538 63.200 0.097 0.000 0.785 454 S HN 0.680 nan 8.310 nan 0.000 0.495 455 Y N 2.044 122.378 120.300 0.056 0.000 2.133 455 Y HA 0.058 4.607 4.550 -0.002 0.000 0.287 455 Y C 1.995 177.920 175.900 0.041 0.000 1.134 455 Y CA 1.382 59.507 58.100 0.042 0.000 1.133 455 Y CB -0.466 38.020 38.460 0.043 0.000 0.987 455 Y HN 0.223 nan 8.280 nan 0.000 0.502 456 I N 0.537 121.281 120.570 0.290 0.000 2.163 456 I HA -0.338 3.831 4.170 -0.002 0.000 0.243 456 I C 2.275 178.424 176.117 0.053 0.000 1.085 456 I CA 2.000 63.409 61.300 0.182 0.000 1.347 456 I CB -0.446 37.682 38.000 0.213 0.000 1.044 456 I HN 0.367 nan 8.210 nan 0.000 0.408 457 E N 0.265 120.501 120.200 0.060 0.000 2.110 457 E HA -0.285 4.064 4.350 -0.002 0.000 0.193 457 E C 2.023 178.606 176.600 -0.029 0.000 0.988 457 E CA 1.232 57.648 56.400 0.026 0.000 0.804 457 E CB -0.171 29.550 29.700 0.034 0.000 0.745 457 E HN 0.531 nan 8.360 nan 0.000 0.458 458 E N 1.175 121.332 120.200 -0.072 0.000 2.031 458 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 458 E C 1.925 178.435 176.600 -0.148 0.000 0.994 458 E CA 1.074 57.406 56.400 -0.114 0.000 0.800 458 E CB 0.233 29.840 29.700 -0.155 0.000 0.752 458 E HN -0.050 nan 8.360 nan 0.000 0.447 459 K N 0.490 120.743 120.400 -0.244 0.000 2.097 459 K HA -0.151 4.168 4.320 -0.002 0.000 0.206 459 K C 2.218 178.764 176.600 -0.090 0.000 1.049 459 K CA 0.610 56.768 56.287 -0.214 0.000 0.933 459 K CB -0.610 31.698 32.500 -0.319 0.000 0.717 459 K HN 0.211 nan 8.250 nan 0.000 0.442 460 L N 2.178 123.379 121.223 -0.037 0.000 2.005 460 L HA -0.109 4.230 4.340 -0.002 0.000 0.207 460 L C 1.464 178.337 176.870 0.006 0.000 1.072 460 L CA 1.848 56.710 54.840 0.036 0.000 0.744 460 L CB -0.745 41.377 42.059 0.105 0.000 0.895 460 L HN 0.113 nan 8.230 nan 0.000 0.433 461 N N -0.379 118.308 118.700 -0.021 0.000 2.396 461 N HA -0.104 4.636 4.740 -0.002 0.000 0.180 461 N C 0.864 176.351 175.510 -0.038 0.000 1.028 461 N CA 0.234 53.263 53.050 -0.035 0.000 0.893 461 N CB -0.209 38.253 38.487 -0.041 0.000 0.967 461 N HN 0.572 nan 8.380 nan 0.000 0.440 462 Q N 0.000 119.772 119.800 -0.047 0.000 2.315 462 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 462 Q CA 0.000 55.773 55.803 -0.050 0.000 1.022 462 Q CB 0.000 28.696 28.738 -0.070 0.000 1.108 462 Q HN 0.000 nan 8.270 nan 0.000 0.481