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 1hr8_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 0.000 177.306 177.300 0.011 0.000 1.155 24 P CA 0.000 63.118 63.100 0.030 0.000 0.800 24 P CB 0.000 31.708 31.700 0.014 0.000 0.726 25 G N 0.454 109.264 108.800 0.017 0.000 2.352 25 G HA2 0.196 4.155 3.960 -0.002 0.000 0.324 25 G HA3 0.196 4.155 3.960 -0.002 0.000 0.324 25 G C -1.090 173.808 174.900 -0.003 0.000 1.249 25 G CA -0.488 44.612 45.100 -0.000 0.000 1.053 25 G HN 0.509 nan 8.290 nan 0.000 0.492 26 T N 2.447 116.989 114.554 -0.021 0.000 2.756 26 T HA 0.600 4.949 4.350 -0.002 0.000 0.290 26 T C 0.375 175.031 174.700 -0.072 0.000 0.985 26 T CA -0.649 61.434 62.100 -0.029 0.000 0.955 26 T CB 0.934 69.785 68.868 -0.027 0.000 0.930 26 T HN 0.606 nan 8.240 nan 0.000 0.451 27 R N 2.507 122.931 120.500 -0.127 0.000 2.441 27 R HA 0.562 4.901 4.340 -0.002 0.000 0.284 27 R C -0.154 175.988 176.300 -0.263 0.000 1.070 27 R CA -0.363 55.530 56.100 -0.345 0.000 1.047 27 R CB 0.578 30.424 30.300 -0.756 0.000 1.016 27 R HN 0.509 nan 8.270 nan 0.000 0.477 28 T N 0.432 114.868 114.554 -0.197 0.000 2.900 28 T HA 0.487 4.836 4.350 -0.002 0.000 0.295 28 T C -0.639 174.131 174.700 0.116 0.000 1.044 28 T CA -0.553 61.566 62.100 0.032 0.000 0.995 28 T CB 2.050 70.918 68.868 -0.000 0.000 1.072 28 T HN 0.446 nan 8.240 nan 0.000 0.473 29 S N 1.329 117.141 115.700 0.185 0.000 2.550 29 S HA 0.590 5.059 4.470 -0.002 0.000 0.270 29 S C -1.253 173.382 174.600 0.058 0.000 1.145 29 S CA -0.907 57.375 58.200 0.138 0.000 0.852 29 S CB 2.237 65.561 63.200 0.206 0.000 1.119 29 S HN 0.586 nan 8.310 nan 0.000 0.465 30 K N 1.585 122.005 120.400 0.033 0.000 2.345 30 K HA 0.563 4.882 4.320 -0.002 0.000 0.255 30 K C -1.319 175.286 176.600 0.008 0.000 0.934 30 K CA -0.716 55.577 56.287 0.011 0.000 0.801 30 K CB 0.986 33.490 32.500 0.007 0.000 1.137 30 K HN 0.340 nan 8.250 nan 0.000 0.424 31 L N 5.564 126.788 121.223 0.002 0.000 2.436 31 L HA 0.241 4.580 4.340 -0.002 0.000 0.265 31 L C -1.299 175.576 176.870 0.008 0.000 1.168 31 L CA -1.649 53.195 54.840 0.007 0.000 0.815 31 L CB 0.597 42.664 42.059 0.014 0.000 1.109 31 L HN 0.621 nan 8.230 nan 0.000 0.462 32 P HA -0.183 nan 4.420 nan 0.000 0.217 32 P C 0.501 177.806 177.300 0.009 0.000 1.148 32 P CA 1.346 64.451 63.100 0.009 0.000 0.828 32 P CB -0.101 31.605 31.700 0.009 0.000 0.783 33 N N -0.828 117.879 118.700 0.012 0.000 2.515 33 N HA 0.044 4.783 4.740 -0.002 0.000 0.191 33 N C 1.358 176.870 175.510 0.002 0.000 1.182 33 N CA 0.944 53.999 53.050 0.009 0.000 0.879 33 N CB -0.892 37.602 38.487 0.012 0.000 0.984 33 N HN 0.288 nan 8.380 nan 0.000 0.453 34 G N -0.593 108.207 108.800 -0.001 0.000 2.232 34 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.226 34 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.226 34 G C -0.212 174.677 174.900 -0.018 0.000 0.996 34 G CA 0.064 45.160 45.100 -0.007 0.000 0.626 34 G HN 0.482 nan 8.290 nan 0.000 0.509 35 L N 3.099 124.307 121.223 -0.024 0.000 2.499 35 L HA 0.566 4.905 4.340 -0.002 0.000 0.273 35 L C 0.534 177.376 176.870 -0.048 0.000 1.195 35 L CA 0.823 55.631 54.840 -0.053 0.000 0.882 35 L CB 0.634 42.650 42.059 -0.071 0.000 1.133 35 L HN 0.187 nan 8.230 nan 0.000 0.483 36 T N 6.323 120.841 114.554 -0.060 0.000 2.837 36 T HA 0.543 4.892 4.350 -0.002 0.000 0.285 36 T C -0.231 174.438 174.700 -0.052 0.000 0.984 36 T CA -0.342 61.733 62.100 -0.043 0.000 1.049 36 T CB 1.015 69.856 68.868 -0.045 0.000 0.947 36 T HN 0.320 nan 8.240 nan 0.000 0.472 37 I N 2.739 123.299 120.570 -0.016 0.000 2.382 37 I HA 0.559 4.728 4.170 -0.002 0.000 0.285 37 I C 0.076 176.243 176.117 0.084 0.000 1.007 37 I CA -1.102 60.190 61.300 -0.013 0.000 1.142 37 I CB 0.515 38.473 38.000 -0.071 0.000 1.289 37 I HN 0.685 nan 8.210 nan 0.000 0.453 38 A N 4.589 127.439 122.820 0.050 0.000 2.331 38 A HA 0.865 5.184 4.320 -0.002 0.000 0.320 38 A C -0.205 177.435 177.584 0.094 0.000 1.138 38 A CA -0.436 51.644 52.037 0.072 0.000 0.790 38 A CB 1.378 20.359 19.000 -0.033 0.000 1.206 38 A HN 0.610 nan 8.150 nan 0.000 0.470 39 T N 1.278 115.923 114.554 0.152 0.000 2.912 39 T HA 0.506 4.856 4.350 -0.002 0.000 0.299 39 T C -1.305 173.457 174.700 0.103 0.000 1.052 39 T CA -0.373 61.824 62.100 0.163 0.000 0.996 39 T CB 1.486 70.560 68.868 0.344 0.000 1.070 39 T HN 0.704 nan 8.240 nan 0.000 0.465 40 E N 2.416 122.672 120.200 0.093 0.000 2.244 40 E HA 0.286 4.635 4.350 -0.002 0.000 0.260 40 E C -1.556 175.112 176.600 0.114 0.000 0.884 40 E CA -0.654 55.795 56.400 0.082 0.000 0.777 40 E CB 1.193 30.913 29.700 0.033 0.000 1.197 40 E HN 0.637 nan 8.360 nan 0.000 0.416 41 Y N 5.592 125.911 120.300 0.031 0.000 2.346 41 Y HA 0.265 4.814 4.550 -0.002 0.000 0.330 41 Y C -0.617 175.297 175.900 0.023 0.000 1.178 41 Y CA -0.125 57.996 58.100 0.034 0.000 1.331 41 Y CB 0.551 39.031 38.460 0.033 0.000 1.253 41 Y HN 0.375 nan 8.280 nan 0.000 0.529 42 I N 8.557 128.659 120.570 -0.779 0.000 2.411 42 I HA 0.283 4.452 4.170 -0.002 0.000 0.284 42 I C -2.541 173.046 176.117 -0.884 0.000 1.012 42 I CA -2.167 58.791 61.300 -0.569 0.000 1.119 42 I CB 1.445 39.274 38.000 -0.286 0.000 1.261 42 I HN 0.500 nan 8.210 nan 0.000 0.448 43 P HA 0.112 nan 4.420 nan 0.000 0.269 43 P C -0.206 177.008 177.300 -0.142 0.000 1.215 43 P CA 0.132 63.086 63.100 -0.243 0.000 0.780 43 P CB 0.252 31.971 31.700 0.031 0.000 0.898 44 N N -1.465 117.215 118.700 -0.034 0.000 2.738 44 N HA -0.123 4.616 4.740 -0.002 0.000 0.249 44 N C -0.629 174.857 175.510 -0.040 0.000 1.047 44 N CA 0.584 53.626 53.050 -0.014 0.000 0.707 44 N CB -1.282 37.199 38.487 -0.010 0.000 0.937 44 N HN 0.633 nan 8.380 nan 0.000 0.545 45 T N -4.489 110.033 114.554 -0.054 0.000 2.896 45 T HA 0.646 4.995 4.350 -0.002 0.000 0.297 45 T C 0.318 175.017 174.700 -0.003 0.000 1.108 45 T CA -0.680 61.393 62.100 -0.045 0.000 1.004 45 T CB 2.287 71.099 68.868 -0.094 0.000 1.159 45 T HN -0.082 nan 8.240 nan 0.000 0.499 46 S N 0.447 116.153 115.700 0.010 0.000 2.960 46 S HA 0.434 4.903 4.470 -0.002 0.000 0.256 46 S C 0.181 174.799 174.600 0.031 0.000 1.017 46 S CA -0.268 57.949 58.200 0.029 0.000 1.144 46 S CB 0.101 63.318 63.200 0.028 0.000 1.109 46 S HN 1.112 nan 8.310 nan 0.000 0.638 47 S N 0.675 116.390 115.700 0.025 0.000 2.651 47 S HA 0.988 5.457 4.470 -0.002 0.000 0.279 47 S C -0.710 173.910 174.600 0.035 0.000 1.148 47 S CA -0.554 57.667 58.200 0.035 0.000 0.837 47 S CB 2.039 65.264 63.200 0.041 0.000 1.138 47 S HN 0.495 nan 8.310 nan 0.000 0.478 48 A N 0.284 123.135 122.820 0.052 0.000 2.536 48 A HA 0.858 5.177 4.320 -0.002 0.000 0.293 48 A C -0.962 176.673 177.584 0.085 0.000 1.119 48 A CA -0.805 51.267 52.037 0.058 0.000 0.654 48 A CB 1.091 20.129 19.000 0.062 0.000 1.291 48 A HN 0.922 nan 8.150 nan 0.000 0.439 49 T N 0.448 115.058 114.554 0.095 0.000 2.861 49 T HA 0.639 4.989 4.350 -0.002 0.000 0.287 49 T C -1.116 173.668 174.700 0.141 0.000 1.003 49 T CA -0.346 61.836 62.100 0.135 0.000 0.977 49 T CB 1.419 70.364 68.868 0.129 0.000 0.996 49 T HN 0.917 nan 8.240 nan 0.000 0.448 50 V N 1.669 121.686 119.914 0.172 0.000 2.709 50 V HA 0.927 5.046 4.120 -0.002 0.000 0.308 50 V C 0.224 176.453 176.094 0.226 0.000 1.062 50 V CA -0.705 61.696 62.300 0.168 0.000 0.901 50 V CB 2.066 33.965 31.823 0.127 0.000 1.003 50 V HN 1.089 nan 8.190 nan 0.000 0.425 51 G N 2.731 111.686 108.800 0.258 0.000 2.667 51 G HA2 0.682 4.641 3.960 -0.002 0.000 0.298 51 G HA3 0.682 4.641 3.960 -0.002 0.000 0.298 51 G C -1.989 173.060 174.900 0.249 0.000 1.377 51 G CA -0.664 44.593 45.100 0.260 0.000 0.964 51 G HN 0.560 nan 8.290 nan 0.000 0.493 52 I N 0.840 121.456 120.570 0.077 0.000 2.354 52 I HA 0.735 4.904 4.170 -0.002 0.000 0.292 52 I C -1.511 174.569 176.117 -0.061 0.000 0.989 52 I CA -1.895 59.422 61.300 0.028 0.000 1.188 52 I CB 0.623 38.607 38.000 -0.025 0.000 1.342 52 I HN 0.217 nan 8.210 nan 0.000 0.457 53 F N 6.631 126.517 119.950 -0.105 0.000 2.467 53 F HA 0.594 5.120 4.527 -0.002 0.000 0.336 53 F C -0.268 175.468 175.800 -0.108 0.000 1.123 53 F CA -0.822 57.120 58.000 -0.096 0.000 0.964 53 F CB 1.754 40.700 39.000 -0.089 0.000 1.136 53 F HN 0.048 nan 8.300 nan 0.000 0.447 54 V N 2.012 121.944 119.914 0.030 0.000 2.487 54 V HA 0.205 4.324 4.120 -0.002 0.000 0.298 54 V C -0.540 175.583 176.094 0.049 0.000 1.028 54 V CA -0.969 61.321 62.300 -0.018 0.000 0.860 54 V CB 1.799 33.527 31.823 -0.160 0.000 0.991 54 V HN 0.626 nan 8.190 nan 0.000 0.427 55 D N 4.116 124.546 120.400 0.051 0.000 2.489 55 D HA 0.482 5.121 4.640 -0.002 0.000 0.237 55 D C 0.370 176.723 176.300 0.088 0.000 1.212 55 D CA 0.819 54.864 54.000 0.074 0.000 1.058 55 D CB 0.670 41.502 40.800 0.053 0.000 1.098 55 D HN 0.673 nan 8.370 nan 0.000 0.509 56 A N 2.448 125.349 122.820 0.135 0.000 1.958 56 A HA 0.794 5.113 4.320 -0.002 0.000 0.185 56 A C 1.190 178.917 177.584 0.239 0.000 1.833 56 A CA 0.359 52.512 52.037 0.194 0.000 1.630 56 A CB -0.395 18.804 19.000 0.331 0.000 1.437 56 A HN 1.059 nan 8.150 nan 0.000 0.732 57 G N -0.671 108.312 108.800 0.305 0.000 2.907 57 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.242 57 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.242 57 G C 0.914 175.966 174.900 0.252 0.000 1.448 57 G CA 0.865 46.113 45.100 0.246 0.000 0.911 57 G HN 1.985 nan 8.290 nan 0.000 0.553 58 S N -0.447 115.353 115.700 0.167 0.000 2.442 58 S HA -0.185 4.285 4.470 -0.002 0.000 0.236 58 S C 2.075 176.739 174.600 0.106 0.000 1.007 58 S CA 1.707 59.988 58.200 0.134 0.000 0.965 58 S CB -0.238 63.006 63.200 0.074 0.000 0.773 58 S HN 1.335 nan 8.310 nan 0.000 0.504 59 R N 0.975 121.518 120.500 0.072 0.000 2.339 59 R HA 0.333 4.672 4.340 -0.002 0.000 0.199 59 R C 1.619 177.948 176.300 0.049 0.000 1.018 59 R CA 0.812 56.922 56.100 0.017 0.000 1.036 59 R CB -0.414 29.856 30.300 -0.050 0.000 0.899 59 R HN 0.428 nan 8.270 nan 0.000 0.473 60 A N 0.609 123.496 122.820 0.112 0.000 2.348 60 A HA 0.150 4.469 4.320 -0.002 0.000 0.224 60 A C -0.043 177.619 177.584 0.129 0.000 1.227 60 A CA -0.342 51.746 52.037 0.085 0.000 0.885 60 A CB 0.116 19.143 19.000 0.045 0.000 0.933 60 A HN 0.459 nan 8.150 nan 0.000 0.506 61 E N 0.329 120.642 120.200 0.188 0.000 2.302 61 E HA 0.418 4.767 4.350 -0.002 0.000 0.255 61 E C -0.581 176.078 176.600 0.097 0.000 1.099 61 E CA -0.696 55.816 56.400 0.187 0.000 0.929 61 E CB 0.463 30.276 29.700 0.188 0.000 1.203 61 E HN 0.592 nan 8.360 nan 0.000 0.459 62 N N -2.072 116.677 118.700 0.081 0.000 2.966 62 N HA 0.184 4.923 4.740 -0.002 0.000 0.314 62 N C 0.348 175.885 175.510 0.044 0.000 1.397 62 N CA -0.742 52.339 53.050 0.051 0.000 0.776 62 N CB 0.267 38.779 38.487 0.041 0.000 1.576 62 N HN 0.156 nan 8.380 nan 0.000 0.592 63 V N -0.375 119.559 119.914 0.033 0.000 2.392 63 V HA -0.163 3.956 4.120 -0.002 0.000 0.249 63 V C 1.652 177.762 176.094 0.027 0.000 1.059 63 V CA 1.583 63.900 62.300 0.028 0.000 1.051 63 V CB -0.690 31.146 31.823 0.023 0.000 0.658 63 V HN 0.613 nan 8.190 nan 0.000 0.455 64 K N -0.210 120.205 120.400 0.025 0.000 2.379 64 K HA 0.080 4.399 4.320 -0.002 0.000 0.194 64 K C 1.738 178.350 176.600 0.021 0.000 1.031 64 K CA 0.350 56.649 56.287 0.019 0.000 1.037 64 K CB -0.319 32.189 32.500 0.014 0.000 0.824 64 K HN 0.377 nan 8.250 nan 0.000 0.516 65 N N 1.668 120.389 118.700 0.035 0.000 2.368 65 N HA -0.083 4.656 4.740 -0.002 0.000 0.176 65 N C 0.146 175.686 175.510 0.050 0.000 1.021 65 N CA 0.104 53.183 53.050 0.048 0.000 0.888 65 N CB -0.162 38.375 38.487 0.083 0.000 0.995 65 N HN 0.205 nan 8.380 nan 0.000 0.437 66 N N -0.222 118.510 118.700 0.053 0.000 2.047 66 N HA -0.092 4.647 4.740 -0.002 0.000 0.292 66 N C 0.529 176.072 175.510 0.056 0.000 1.356 66 N CA 0.909 53.990 53.050 0.053 0.000 0.836 66 N CB -0.114 38.397 38.487 0.039 0.000 1.113 66 N HN 0.491 nan 8.380 nan 0.000 0.495 67 G N 1.844 110.683 108.800 0.065 0.000 2.211 67 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.201 67 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.201 67 G C 0.946 175.924 174.900 0.130 0.000 0.997 67 G CA 0.282 45.447 45.100 0.108 0.000 0.652 67 G HN 0.579 nan 8.290 nan 0.000 0.500 68 T N 1.490 116.050 114.554 0.009 0.000 2.622 68 T HA 0.086 4.435 4.350 -0.002 0.000 0.266 68 T C 2.805 177.372 174.700 -0.220 0.000 1.047 68 T CA 2.796 64.829 62.100 -0.112 0.000 1.159 68 T CB -0.601 68.136 68.868 -0.218 0.000 0.863 68 T HN 1.250 nan 8.240 nan 0.000 0.422 69 A N 1.454 123.986 122.820 -0.480 0.000 1.927 69 A HA -0.277 4.042 4.320 -0.002 0.000 0.220 69 A C 2.156 179.748 177.584 0.013 0.000 1.185 69 A CA 2.263 54.066 52.037 -0.390 0.000 0.639 69 A CB -1.081 17.837 19.000 -0.137 0.000 0.820 69 A HN 0.775 nan 8.150 nan 0.000 0.451 70 H N -2.486 116.597 119.070 0.021 0.000 2.363 70 H HA -0.119 4.436 4.556 -0.001 0.000 0.301 70 H C 1.970 177.408 175.328 0.184 0.000 1.074 70 H CA 1.694 57.804 56.048 0.103 0.000 1.354 70 H CB -0.277 29.533 29.762 0.079 0.000 1.397 70 H HN 0.436 nan 8.280 nan 0.000 0.516 71 F N 1.475 121.367 119.950 -0.097 0.000 2.126 71 F HA -0.191 4.335 4.527 -0.002 0.000 0.299 71 F C 2.593 178.362 175.800 -0.052 0.000 1.096 71 F CA 1.051 58.972 58.000 -0.132 0.000 1.255 71 F CB -0.638 38.316 39.000 -0.076 0.000 0.997 71 F HN 0.100 nan 8.300 nan 0.000 0.479 72 L N -0.254 121.108 121.223 0.230 0.000 1.989 72 L HA -0.305 4.034 4.340 -0.002 0.000 0.211 72 L C 2.650 179.666 176.870 0.242 0.000 1.071 72 L CA 1.979 56.937 54.840 0.198 0.000 0.749 72 L CB -0.849 41.285 42.059 0.125 0.000 0.890 72 L HN 0.249 nan 8.230 nan 0.000 0.431 73 Q N -0.673 119.256 119.800 0.216 0.000 2.133 73 Q HA -0.288 4.051 4.340 -0.002 0.000 0.208 73 Q C 2.181 178.318 176.000 0.228 0.000 0.991 73 Q CA 1.891 57.834 55.803 0.234 0.000 0.867 73 Q CB -0.168 28.583 28.738 0.023 0.000 0.911 73 Q HN 0.594 nan 8.270 nan 0.000 0.417 74 H N -0.519 118.544 119.070 -0.012 0.000 2.321 74 H HA -0.135 4.420 4.556 -0.002 0.000 0.300 74 H C 2.144 177.554 175.328 0.137 0.000 1.087 74 H CA 1.494 57.529 56.048 -0.021 0.000 1.319 74 H CB 0.185 29.782 29.762 -0.274 0.000 1.379 74 H HN 0.246 nan 8.280 nan 0.000 0.501 75 L N 0.718 122.097 121.223 0.260 0.000 2.141 75 L HA -0.058 4.281 4.340 -0.002 0.000 0.209 75 L C 2.755 179.726 176.870 0.170 0.000 1.094 75 L CA 1.294 56.262 54.840 0.214 0.000 0.763 75 L CB -1.101 41.090 42.059 0.221 0.000 0.908 75 L HN 0.181 nan 8.230 nan 0.000 0.437 76 A N -1.327 121.593 122.820 0.167 0.000 2.084 76 A HA -0.217 4.102 4.320 -0.002 0.000 0.221 76 A C 1.890 179.384 177.584 -0.150 0.000 1.161 76 A CA 1.574 53.604 52.037 -0.013 0.000 0.653 76 A CB -0.888 18.088 19.000 -0.039 0.000 0.802 76 A HN 0.394 nan 8.150 nan 0.000 0.457 77 F N -0.802 119.173 119.950 0.041 0.000 2.765 77 F HA 0.151 4.677 4.527 -0.001 0.000 0.302 77 F C 1.611 177.413 175.800 0.004 0.000 1.111 77 F CA 0.434 58.440 58.000 0.009 0.000 1.359 77 F CB 0.497 39.490 39.000 -0.012 0.000 1.097 77 F HN -0.021 nan 8.300 nan 0.000 0.577 78 K N 0.396 120.886 120.400 0.151 0.000 2.404 78 K HA 0.396 4.715 4.320 -0.002 0.000 0.194 78 K C 0.724 177.355 176.600 0.050 0.000 1.023 78 K CA 0.506 56.852 56.287 0.099 0.000 1.094 78 K CB 0.036 32.594 32.500 0.098 0.000 0.841 78 K HN 0.228 nan 8.250 nan 0.000 0.523 79 G N 0.852 109.664 108.800 0.020 0.000 2.351 79 G HA2 0.002 3.961 3.960 -0.002 0.000 0.472 79 G HA3 0.002 3.961 3.960 -0.002 0.000 0.472 79 G C -0.582 174.303 174.900 -0.026 0.000 1.570 79 G CA -0.499 44.598 45.100 -0.005 0.000 0.921 79 G HN 0.060 nan 8.290 nan 0.000 0.674 80 T N -1.497 113.032 114.554 -0.042 0.000 2.883 80 T HA 0.605 4.954 4.350 -0.002 0.000 0.284 80 T C 1.150 175.825 174.700 -0.042 0.000 1.041 80 T CA -0.208 61.860 62.100 -0.053 0.000 1.007 80 T CB 1.858 70.677 68.868 -0.082 0.000 1.220 80 T HN 0.565 nan 8.240 nan 0.000 0.552 81 Q N 0.117 119.891 119.800 -0.045 0.000 2.439 81 Q HA -0.008 4.331 4.340 -0.002 0.000 0.211 81 Q C 1.248 177.224 176.000 -0.041 0.000 0.978 81 Q CA 0.969 56.749 55.803 -0.039 0.000 0.897 81 Q CB -0.121 28.592 28.738 -0.041 0.000 0.956 81 Q HN 0.519 nan 8.270 nan 0.000 0.483 82 N N -0.140 118.530 118.700 -0.050 0.000 2.317 82 N HA 0.119 4.858 4.740 -0.002 0.000 0.199 82 N C -0.285 175.198 175.510 -0.044 0.000 1.145 82 N CA 0.266 53.288 53.050 -0.048 0.000 0.882 82 N CB 0.929 39.382 38.487 -0.057 0.000 1.113 82 N HN 0.058 nan 8.380 nan 0.000 0.486 83 R N 1.149 121.620 120.500 -0.048 0.000 2.533 83 R HA 0.379 4.718 4.340 -0.002 0.000 0.288 83 R C -2.706 173.574 176.300 -0.032 0.000 1.039 83 R CA -1.380 54.694 56.100 -0.042 0.000 0.909 83 R CB 2.753 33.020 30.300 -0.055 0.000 1.195 83 R HN -0.022 nan 8.270 nan 0.000 0.438 84 P HA -0.024 nan 4.420 nan 0.000 0.274 84 P C -0.075 177.223 177.300 -0.004 0.000 1.246 84 P CA -0.277 62.817 63.100 -0.010 0.000 0.795 84 P CB 1.088 32.784 31.700 -0.007 0.000 1.006 85 Q N 0.635 120.441 119.800 0.010 0.000 1.998 85 Q HA -0.280 4.059 4.340 -0.002 0.000 0.209 85 Q C 2.104 178.117 176.000 0.023 0.000 1.002 85 Q CA 2.004 57.823 55.803 0.027 0.000 0.858 85 Q CB -0.439 28.324 28.738 0.041 0.000 0.932 85 Q HN 0.456 nan 8.270 nan 0.000 0.416 86 Q N -0.701 119.108 119.800 0.015 0.000 2.368 86 Q HA -0.147 4.192 4.340 -0.002 0.000 0.210 86 Q C 1.729 177.730 176.000 0.002 0.000 0.982 86 Q CA 1.304 57.112 55.803 0.010 0.000 0.884 86 Q CB -0.224 28.517 28.738 0.005 0.000 0.933 86 Q HN 0.579 nan 8.270 nan 0.000 0.460 87 G N 0.828 109.626 108.800 -0.004 0.000 2.394 87 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.215 87 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.215 87 G C 1.421 176.309 174.900 -0.019 0.000 1.165 87 G CA 0.570 45.661 45.100 -0.014 0.000 0.784 87 G HN 0.338 nan 8.290 nan 0.000 0.535 88 I N 0.774 121.335 120.570 -0.015 0.000 2.142 88 I HA -0.155 4.014 4.170 -0.002 0.000 0.240 88 I C 2.769 178.884 176.117 -0.004 0.000 1.078 88 I CA 1.349 62.637 61.300 -0.020 0.000 1.343 88 I CB -0.386 37.606 38.000 -0.014 0.000 1.046 88 I HN 0.259 nan 8.210 nan 0.000 0.405 89 E N 0.852 121.062 120.200 0.017 0.000 2.021 89 E HA -0.268 4.081 4.350 -0.002 0.000 0.200 89 E C 2.283 178.877 176.600 -0.010 0.000 1.015 89 E CA 1.292 57.700 56.400 0.015 0.000 0.824 89 E CB -0.348 29.362 29.700 0.017 0.000 0.762 89 E HN 0.343 nan 8.360 nan 0.000 0.454 90 L N 1.389 122.604 121.223 -0.012 0.000 2.079 90 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 90 L C 2.309 179.161 176.870 -0.029 0.000 1.081 90 L CA 1.801 56.630 54.840 -0.020 0.000 0.752 90 L CB -0.612 41.438 42.059 -0.016 0.000 0.896 90 L HN 0.242 nan 8.230 nan 0.000 0.433 91 E N -0.509 119.672 120.200 -0.032 0.000 2.072 91 E HA -0.225 4.124 4.350 -0.002 0.000 0.191 91 E C 2.241 178.810 176.600 -0.051 0.000 0.985 91 E CA 0.915 57.291 56.400 -0.041 0.000 0.801 91 E CB 0.174 29.847 29.700 -0.046 0.000 0.750 91 E HN 0.345 nan 8.360 nan 0.000 0.452 92 I N 1.531 122.069 120.570 -0.053 0.000 2.202 92 I HA -0.219 3.950 4.170 -0.002 0.000 0.242 92 I C 2.157 178.216 176.117 -0.097 0.000 1.091 92 I CA 1.413 62.670 61.300 -0.072 0.000 1.368 92 I CB -1.009 36.958 38.000 -0.056 0.000 1.058 92 I HN 0.207 nan 8.210 nan 0.000 0.410 93 E N 0.515 120.668 120.200 -0.078 0.000 2.204 93 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 93 E C 1.657 178.215 176.600 -0.071 0.000 0.989 93 E CA 0.668 57.017 56.400 -0.085 0.000 0.824 93 E CB -0.065 29.603 29.700 -0.053 0.000 0.756 93 E HN 0.485 nan 8.360 nan 0.000 0.477 94 N N 0.893 119.560 118.700 -0.056 0.000 2.354 94 N HA -0.067 4.672 4.740 -0.002 0.000 0.179 94 N C 1.830 177.312 175.510 -0.046 0.000 1.021 94 N CA 0.704 53.728 53.050 -0.043 0.000 0.887 94 N CB 0.092 38.559 38.487 -0.034 0.000 0.974 94 N HN 0.364 nan 8.380 nan 0.000 0.437 95 I N -3.921 116.614 120.570 -0.059 0.000 3.928 95 I HA 0.399 4.568 4.170 -0.002 0.000 0.335 95 I C 0.747 176.821 176.117 -0.071 0.000 1.325 95 I CA -0.152 61.115 61.300 -0.054 0.000 1.107 95 I CB -0.205 37.764 38.000 -0.052 0.000 1.014 95 I HN -0.106 nan 8.210 nan 0.000 0.400 96 G N 1.840 110.579 108.800 -0.102 0.000 2.295 96 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.287 96 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.287 96 G C 0.044 174.801 174.900 -0.238 0.000 1.055 96 G CA 0.506 45.516 45.100 -0.151 0.000 0.922 96 G HN 0.505 nan 8.290 nan 0.000 0.503 97 S N -0.480 115.062 115.700 -0.263 0.000 2.758 97 S HA 0.838 5.307 4.470 -0.002 0.000 0.292 97 S C -0.103 174.205 174.600 -0.486 0.000 1.131 97 S CA -0.739 57.316 58.200 -0.243 0.000 0.997 97 S CB 1.137 64.276 63.200 -0.103 0.000 1.111 97 S HN 0.440 nan 8.310 nan 0.000 0.552 98 H N 0.043 119.115 119.070 0.004 0.000 2.806 98 H HA 0.562 5.117 4.556 -0.001 0.000 0.367 98 H C -1.473 173.831 175.328 -0.039 0.000 1.136 98 H CA -0.598 55.445 56.048 -0.009 0.000 1.178 98 H CB 1.759 31.526 29.762 0.008 0.000 1.718 98 H HN 0.238 nan 8.280 nan 0.000 0.540 99 L N 2.907 124.164 121.223 0.056 0.000 2.409 99 L HA 0.430 4.769 4.340 -0.002 0.000 0.272 99 L C -0.780 176.053 176.870 -0.061 0.000 0.980 99 L CA -0.277 54.560 54.840 -0.005 0.000 0.826 99 L CB 1.309 43.430 42.059 0.103 0.000 1.268 99 L HN 0.602 nan 8.230 nan 0.000 0.407 100 N N 2.496 120.988 118.700 -0.346 0.000 2.732 100 N HA 0.911 5.650 4.740 -0.002 0.000 0.259 100 N C -1.824 173.509 175.510 -0.296 0.000 1.402 100 N CA -0.215 52.620 53.050 -0.359 0.000 0.829 100 N CB 2.641 40.814 38.487 -0.523 0.000 1.495 100 N HN 0.740 nan 8.380 nan 0.000 0.511 101 A N 0.483 123.258 122.820 -0.076 0.000 2.606 101 A HA 0.733 5.052 4.320 -0.002 0.000 0.293 101 A C -2.118 175.450 177.584 -0.026 0.000 1.082 101 A CA -0.518 51.411 52.037 -0.178 0.000 0.685 101 A CB 1.273 20.067 19.000 -0.344 0.000 1.284 101 A HN 0.676 nan 8.150 nan 0.000 0.408 102 Y N -2.155 118.033 120.300 -0.187 0.000 2.624 102 Y HA 0.818 5.368 4.550 -0.001 0.000 0.334 102 Y C -0.711 175.135 175.900 -0.090 0.000 1.155 102 Y CA -0.890 57.158 58.100 -0.088 0.000 1.046 102 Y CB 0.978 39.430 38.460 -0.015 0.000 1.316 102 Y HN 0.562 nan 8.280 nan 0.000 0.457 103 T N 2.366 117.053 114.554 0.222 0.000 2.861 103 T HA 0.688 5.037 4.350 -0.002 0.000 0.287 103 T C -0.624 174.217 174.700 0.235 0.000 1.003 103 T CA -0.570 61.635 62.100 0.175 0.000 0.977 103 T CB 1.440 70.412 68.868 0.172 0.000 0.996 103 T HN 0.953 nan 8.240 nan 0.000 0.448 104 S N 2.119 117.957 115.700 0.231 0.000 2.810 104 S HA 0.531 5.000 4.470 -0.002 0.000 0.315 104 S C 0.880 175.584 174.600 0.174 0.000 1.138 104 S CA -1.135 57.191 58.200 0.210 0.000 0.889 104 S CB 1.608 64.975 63.200 0.279 0.000 1.236 104 S HN 0.600 nan 8.310 nan 0.000 0.548 105 R N 0.312 120.912 120.500 0.167 0.000 2.189 105 R HA 0.056 4.395 4.340 -0.002 0.000 0.223 105 R C 1.669 178.037 176.300 0.113 0.000 1.092 105 R CA 1.371 57.530 56.100 0.098 0.000 0.989 105 R CB -0.176 30.134 30.300 0.018 0.000 0.876 105 R HN 0.722 nan 8.270 nan 0.000 0.457 106 E N -0.129 120.195 120.200 0.207 0.000 2.201 106 E HA 0.008 4.357 4.350 -0.002 0.000 0.193 106 E C -0.236 176.478 176.600 0.191 0.000 0.957 106 E CA 0.486 57.013 56.400 0.212 0.000 0.858 106 E CB 0.359 30.262 29.700 0.338 0.000 0.816 106 E HN 0.378 nan 8.360 nan 0.000 0.475 107 N N -1.113 117.707 118.700 0.199 0.000 2.972 107 N HA 0.297 5.036 4.740 -0.002 0.000 0.262 107 N C -1.414 174.159 175.510 0.105 0.000 1.478 107 N CA -0.731 52.412 53.050 0.155 0.000 0.841 107 N CB 1.634 40.206 38.487 0.143 0.000 1.512 107 N HN -0.282 nan 8.380 nan 0.000 0.548 108 T N 0.176 114.753 114.554 0.038 0.000 2.824 108 T HA 0.664 5.013 4.350 -0.002 0.000 0.282 108 T C -1.053 173.485 174.700 -0.270 0.000 0.993 108 T CA -0.570 61.492 62.100 -0.062 0.000 0.967 108 T CB 1.210 70.163 68.868 0.141 0.000 0.960 108 T HN 0.282 nan 8.240 nan 0.000 0.441 109 V N 3.551 123.073 119.914 -0.653 0.000 2.638 109 V HA 0.539 4.659 4.120 -0.002 0.000 0.306 109 V C -1.523 174.131 176.094 -0.733 0.000 1.052 109 V CA -0.985 60.795 62.300 -0.867 0.000 0.885 109 V CB 1.481 32.344 31.823 -1.600 0.000 0.999 109 V HN 0.843 nan 8.190 nan 0.000 0.424 110 Y N 4.746 124.845 120.300 -0.336 0.000 2.391 110 Y HA 0.783 5.332 4.550 -0.001 0.000 0.341 110 Y C -0.316 175.560 175.900 -0.040 0.000 0.965 110 Y CA -0.870 57.140 58.100 -0.151 0.000 1.067 110 Y CB 1.998 40.377 38.460 -0.135 0.000 1.199 110 Y HN 0.751 nan 8.280 nan 0.000 0.450 111 Y N 0.012 120.320 120.300 0.014 0.000 2.625 111 Y HA 0.971 5.520 4.550 -0.002 0.000 0.338 111 Y C -1.571 174.378 175.900 0.082 0.000 1.123 111 Y CA -1.966 56.153 58.100 0.030 0.000 1.046 111 Y CB 1.136 39.596 38.460 -0.001 0.000 1.299 111 Y HN 0.690 nan 8.280 nan 0.000 0.464 112 A N 2.006 124.948 122.820 0.203 0.000 2.475 112 A HA 0.805 5.124 4.320 -0.002 0.000 0.301 112 A C -1.596 176.111 177.584 0.205 0.000 1.059 112 A CA -1.252 50.855 52.037 0.116 0.000 0.710 112 A CB 1.737 20.768 19.000 0.053 0.000 1.288 112 A HN 0.701 nan 8.150 nan 0.000 0.408 113 K N 1.043 121.558 120.400 0.191 0.000 2.292 113 K HA 0.725 5.044 4.320 -0.002 0.000 0.257 113 K C -0.656 176.026 176.600 0.138 0.000 0.940 113 K CA -0.304 56.101 56.287 0.197 0.000 0.811 113 K CB 1.944 34.595 32.500 0.251 0.000 1.120 113 K HN 0.939 nan 8.250 nan 0.000 0.428 114 S N 1.413 117.171 115.700 0.096 0.000 2.611 114 S HA 0.460 4.929 4.470 -0.002 0.000 0.268 114 S C -0.982 173.643 174.600 0.042 0.000 1.156 114 S CA -1.095 57.134 58.200 0.049 0.000 0.817 114 S CB 0.428 63.634 63.200 0.010 0.000 1.122 114 S HN 0.254 nan 8.310 nan 0.000 0.466 115 L N 2.435 123.672 121.223 0.023 0.000 2.473 115 L HA 0.274 4.613 4.340 -0.002 0.000 0.268 115 L C 2.414 179.298 176.870 0.022 0.000 1.215 115 L CA 0.040 54.895 54.840 0.024 0.000 0.823 115 L CB 0.038 42.106 42.059 0.015 0.000 1.099 115 L HN 0.970 nan 8.230 nan 0.000 0.483 116 Q N 0.479 120.298 119.800 0.032 0.000 2.197 116 Q HA -0.262 4.077 4.340 -0.002 0.000 0.207 116 Q C 1.095 177.110 176.000 0.025 0.000 0.984 116 Q CA 2.048 57.875 55.803 0.039 0.000 0.869 116 Q CB -0.295 28.478 28.738 0.058 0.000 0.906 116 Q HN 0.770 nan 8.270 nan 0.000 0.426 117 E N 1.596 121.807 120.200 0.018 0.000 2.153 117 E HA -0.151 4.198 4.350 -0.002 0.000 0.194 117 E C 1.060 177.649 176.600 -0.019 0.000 0.988 117 E CA 1.441 57.846 56.400 0.008 0.000 0.811 117 E CB 0.018 29.723 29.700 0.009 0.000 0.746 117 E HN 0.495 nan 8.360 nan 0.000 0.466 118 D N 0.115 120.498 120.400 -0.027 0.000 2.328 118 D HA 0.008 4.647 4.640 -0.002 0.000 0.221 118 D C 1.393 177.641 176.300 -0.086 0.000 1.072 118 D CA 0.050 54.016 54.000 -0.056 0.000 0.850 118 D CB 0.221 40.993 40.800 -0.047 0.000 0.922 118 D HN 0.113 nan 8.370 nan 0.000 0.516 119 I N 2.376 122.898 120.570 -0.079 0.000 2.118 119 I HA -0.211 3.958 4.170 -0.002 0.000 0.241 119 I C -0.327 175.657 176.117 -0.222 0.000 1.070 119 I CA 1.510 62.752 61.300 -0.097 0.000 1.327 119 I CB -2.561 35.408 38.000 -0.052 0.000 1.034 119 I HN 0.059 nan 8.210 nan 0.000 0.405 120 P HA -0.212 nan 4.420 nan 0.000 0.215 120 P C 1.661 178.742 177.300 -0.364 0.000 1.157 120 P CA 1.742 64.457 63.100 -0.643 0.000 0.868 120 P CB -0.079 31.027 31.700 -0.992 0.000 0.788 121 K N 0.864 121.115 120.400 -0.248 0.000 2.113 121 K HA -0.145 4.174 4.320 -0.002 0.000 0.208 121 K C 2.113 178.573 176.600 -0.234 0.000 1.047 121 K CA 1.871 58.031 56.287 -0.212 0.000 0.928 121 K CB -1.297 31.125 32.500 -0.131 0.000 0.716 121 K HN 0.027 nan 8.250 nan 0.000 0.446 122 A N -0.047 122.665 122.820 -0.180 0.000 1.877 122 A HA -0.090 4.229 4.320 -0.002 0.000 0.216 122 A C 2.343 179.845 177.584 -0.136 0.000 1.186 122 A CA 1.825 53.788 52.037 -0.123 0.000 0.620 122 A CB -0.783 18.183 19.000 -0.056 0.000 0.822 122 A HN 0.124 nan 8.150 nan 0.000 0.443 123 V N 0.803 120.626 119.914 -0.152 0.000 2.343 123 V HA -0.256 3.863 4.120 -0.002 0.000 0.247 123 V C 2.411 178.296 176.094 -0.348 0.000 1.051 123 V CA 2.402 64.662 62.300 -0.066 0.000 1.036 123 V CB -0.868 30.998 31.823 0.070 0.000 0.654 123 V HN 0.709 nan 8.190 nan 0.000 0.451 124 D N 0.616 120.538 120.400 -0.796 0.000 2.108 124 D HA -0.213 4.426 4.640 -0.002 0.000 0.190 124 D C 1.965 177.938 176.300 -0.544 0.000 0.995 124 D CA 2.038 55.331 54.000 -1.178 0.000 0.834 124 D CB -0.317 39.841 40.800 -1.071 0.000 0.967 124 D HN 0.409 nan 8.370 nan 0.000 0.446 125 I N 0.036 120.390 120.570 -0.360 0.000 2.264 125 I HA -0.257 3.912 4.170 -0.002 0.000 0.248 125 I C 2.568 178.551 176.117 -0.224 0.000 1.111 125 I CA 0.530 61.682 61.300 -0.247 0.000 1.382 125 I CB -0.229 37.662 38.000 -0.182 0.000 1.060 125 I HN 0.146 nan 8.210 nan 0.000 0.418 126 L N 0.408 121.530 121.223 -0.168 0.000 1.994 126 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 126 L C 2.902 179.678 176.870 -0.157 0.000 1.071 126 L CA 1.944 56.731 54.840 -0.089 0.000 0.745 126 L CB -0.741 41.379 42.059 0.101 0.000 0.892 126 L HN 0.372 nan 8.230 nan 0.000 0.431 127 S N -0.945 114.560 115.700 -0.326 0.000 2.383 127 S HA -0.269 4.200 4.470 -0.002 0.000 0.229 127 S C 1.656 176.057 174.600 -0.332 0.000 1.030 127 S CA 1.628 59.422 58.200 -0.675 0.000 1.002 127 S CB -0.508 61.931 63.200 -1.269 0.000 0.829 127 S HN 0.418 nan 8.310 nan 0.000 0.467 128 D N 1.604 121.834 120.400 -0.283 0.000 2.097 128 D HA -0.013 4.626 4.640 -0.002 0.000 0.195 128 D C 1.743 177.927 176.300 -0.193 0.000 0.989 128 D CA 1.425 55.302 54.000 -0.205 0.000 0.827 128 D CB -0.397 40.286 40.800 -0.195 0.000 0.966 128 D HN 0.536 nan 8.370 nan 0.000 0.456 129 I N -0.137 120.280 120.570 -0.254 0.000 2.439 129 I HA -0.163 4.006 4.170 -0.002 0.000 0.251 129 I C 2.163 178.068 176.117 -0.353 0.000 1.139 129 I CA 0.275 61.386 61.300 -0.316 0.000 1.438 129 I CB -0.026 37.710 38.000 -0.440 0.000 1.085 129 I HN 0.121 nan 8.210 nan 0.000 0.427 130 L N 0.445 121.453 121.223 -0.359 0.000 2.068 130 L HA -0.131 4.208 4.340 -0.002 0.000 0.204 130 L C 2.504 179.384 176.870 0.016 0.000 1.076 130 L CA 2.359 57.016 54.840 -0.305 0.000 0.753 130 L CB -0.576 41.329 42.059 -0.257 0.000 0.910 130 L HN 0.350 nan 8.230 nan 0.000 0.439 131 T N -4.891 109.681 114.554 0.029 0.000 3.015 131 T HA 0.092 4.441 4.350 -0.002 0.000 0.250 131 T C 1.250 175.989 174.700 0.066 0.000 1.057 131 T CA 0.055 62.231 62.100 0.128 0.000 1.066 131 T CB -0.106 68.903 68.868 0.235 0.000 0.959 131 T HN 0.221 nan 8.240 nan 0.000 0.488 132 K N 2.796 123.191 120.400 -0.008 0.000 2.699 132 K HA 0.290 4.609 4.320 -0.002 0.000 0.210 132 K C -0.201 176.373 176.600 -0.043 0.000 1.076 132 K CA -0.293 55.977 56.287 -0.029 0.000 1.109 132 K CB 0.724 33.185 32.500 -0.065 0.000 0.862 132 K HN 0.428 nan 8.250 nan 0.000 0.470 133 S N -0.414 115.263 115.700 -0.039 0.000 2.548 133 S HA 0.087 4.556 4.470 -0.002 0.000 0.277 133 S C 1.604 176.193 174.600 -0.018 0.000 1.315 133 S CA -0.862 57.314 58.200 -0.039 0.000 1.050 133 S CB 1.689 64.866 63.200 -0.039 0.000 0.918 133 S HN -0.066 nan 8.310 nan 0.000 0.497 134 V N 3.080 122.985 119.914 -0.014 0.000 2.255 134 V HA -0.173 3.946 4.120 -0.002 0.000 0.247 134 V C 1.328 177.424 176.094 0.003 0.000 1.051 134 V CA 1.583 63.880 62.300 -0.005 0.000 1.018 134 V CB -1.423 30.399 31.823 -0.001 0.000 0.641 134 V HN 0.955 nan 8.190 nan 0.000 0.445 135 L N 0.449 121.683 121.223 0.017 0.000 3.533 135 L HA -0.184 4.155 4.340 -0.002 0.000 0.477 135 L C 0.088 176.970 176.870 0.020 0.000 1.306 135 L CA 0.054 54.910 54.840 0.026 0.000 0.850 135 L CB -1.824 40.239 42.059 0.008 0.000 1.654 135 L HN 0.505 nan 8.230 nan 0.000 0.863 136 D N 0.276 120.692 120.400 0.027 0.000 2.455 136 D HA 0.056 4.695 4.640 -0.002 0.000 0.241 136 D C 1.286 177.601 176.300 0.025 0.000 1.138 136 D CA 0.500 54.512 54.000 0.021 0.000 0.877 136 D CB 0.601 41.415 40.800 0.023 0.000 1.187 136 D HN 0.297 nan 8.370 nan 0.000 0.451 137 N N 1.577 120.285 118.700 0.013 0.000 2.205 137 N HA -0.221 4.518 4.740 -0.002 0.000 0.186 137 N C 1.540 177.064 175.510 0.023 0.000 1.015 137 N CA 0.883 53.939 53.050 0.010 0.000 0.862 137 N CB 0.031 38.518 38.487 0.001 0.000 0.986 137 N HN 0.357 nan 8.380 nan 0.000 0.429 138 S N 0.528 116.243 115.700 0.024 0.000 2.355 138 S HA -0.045 4.424 4.470 -0.002 0.000 0.222 138 S C 2.038 176.664 174.600 0.044 0.000 1.031 138 S CA 1.054 59.271 58.200 0.028 0.000 0.993 138 S CB -0.262 62.952 63.200 0.022 0.000 0.859 138 S HN 0.379 nan 8.310 nan 0.000 0.453 139 A N 1.827 124.677 122.820 0.051 0.000 1.865 139 A HA -0.013 4.306 4.320 -0.002 0.000 0.217 139 A C 2.148 179.799 177.584 0.113 0.000 1.191 139 A CA 1.681 53.761 52.037 0.072 0.000 0.623 139 A CB -0.985 18.059 19.000 0.074 0.000 0.826 139 A HN 0.638 nan 8.150 nan 0.000 0.444 140 I N -0.285 120.360 120.570 0.126 0.000 2.335 140 I HA -0.247 3.922 4.170 -0.002 0.000 0.251 140 I C 2.314 178.550 176.117 0.198 0.000 1.129 140 I CA 1.369 62.785 61.300 0.194 0.000 1.402 140 I CB -0.366 37.666 38.000 0.053 0.000 1.069 140 I HN 0.329 nan 8.210 nan 0.000 0.424 141 E N 0.616 120.879 120.200 0.106 0.000 2.112 141 E HA -0.083 4.266 4.350 -0.002 0.000 0.190 141 E C 2.268 178.915 176.600 0.079 0.000 0.979 141 E CA 0.736 57.188 56.400 0.087 0.000 0.814 141 E CB -0.147 29.581 29.700 0.047 0.000 0.762 141 E HN 0.480 nan 8.360 nan 0.000 0.460 142 R N 0.671 121.209 120.500 0.064 0.000 2.092 142 R HA -0.096 4.243 4.340 -0.002 0.000 0.231 142 R C 2.158 178.470 176.300 0.019 0.000 1.119 142 R CA 1.023 57.145 56.100 0.036 0.000 0.970 142 R CB -0.044 30.274 30.300 0.030 0.000 0.864 142 R HN -0.005 nan 8.270 nan 0.000 0.440 143 E N 0.892 121.109 120.200 0.029 0.000 2.204 143 E HA -0.134 4.215 4.350 -0.002 0.000 0.194 143 E C 1.675 178.172 176.600 -0.171 0.000 0.989 143 E CA 1.151 57.498 56.400 -0.089 0.000 0.824 143 E CB 0.082 29.716 29.700 -0.110 0.000 0.756 143 E HN 0.205 nan 8.360 nan 0.000 0.477 144 R N 0.416 120.934 120.500 0.030 0.000 2.139 144 R HA -0.157 4.182 4.340 -0.002 0.000 0.243 144 R C 1.993 178.275 176.300 -0.030 0.000 1.145 144 R CA 1.456 57.596 56.100 0.067 0.000 0.976 144 R CB -0.389 30.005 30.300 0.158 0.000 0.866 144 R HN 0.264 nan 8.270 nan 0.000 0.449 145 D N 0.552 120.933 120.400 -0.032 0.000 2.123 145 D HA -0.083 4.556 4.640 -0.002 0.000 0.200 145 D C 1.906 178.165 176.300 -0.069 0.000 0.976 145 D CA 0.896 54.875 54.000 -0.035 0.000 0.831 145 D CB 0.283 41.073 40.800 -0.017 0.000 0.974 145 D HN 0.005 nan 8.370 nan 0.000 0.469 146 V N 1.883 121.734 119.914 -0.105 0.000 2.287 146 V HA -0.249 3.870 4.120 -0.002 0.000 0.248 146 V C 2.626 178.622 176.094 -0.164 0.000 1.053 146 V CA 1.040 63.269 62.300 -0.119 0.000 1.027 146 V CB -0.428 31.316 31.823 -0.131 0.000 0.646 146 V HN 0.264 nan 8.190 nan 0.000 0.447 147 I N -0.216 120.181 120.570 -0.289 0.000 2.264 147 I HA -0.205 3.964 4.170 -0.002 0.000 0.248 147 I C 2.403 178.453 176.117 -0.111 0.000 1.111 147 I CA 1.529 62.668 61.300 -0.268 0.000 1.382 147 I CB -1.188 36.586 38.000 -0.377 0.000 1.060 147 I HN 0.233 nan 8.210 nan 0.000 0.418 148 I N 0.595 121.116 120.570 -0.081 0.000 2.163 148 I HA -0.242 3.927 4.170 -0.002 0.000 0.240 148 I C 2.702 178.797 176.117 -0.036 0.000 1.081 148 I CA 1.213 62.490 61.300 -0.039 0.000 1.353 148 I CB -1.260 36.727 38.000 -0.021 0.000 1.054 148 I HN 0.189 nan 8.210 nan 0.000 0.407 149 R N 0.878 121.354 120.500 -0.040 0.000 2.103 149 R HA -0.229 4.110 4.340 -0.002 0.000 0.242 149 R C 2.283 178.565 176.300 -0.029 0.000 1.142 149 R CA 1.819 57.901 56.100 -0.030 0.000 0.960 149 R CB -0.311 29.972 30.300 -0.029 0.000 0.858 149 R HN 0.403 nan 8.270 nan 0.000 0.439 150 E N -0.893 119.288 120.200 -0.032 0.000 2.077 150 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 150 E C 1.814 178.392 176.600 -0.038 0.000 0.989 150 E CA 1.413 57.801 56.400 -0.021 0.000 0.800 150 E CB -0.118 29.587 29.700 0.008 0.000 0.746 150 E HN 0.264 nan 8.360 nan 0.000 0.452 151 S N 0.178 115.852 115.700 -0.043 0.000 2.368 151 S HA -0.196 4.273 4.470 -0.002 0.000 0.225 151 S C 1.675 176.255 174.600 -0.033 0.000 1.030 151 S CA 1.493 59.666 58.200 -0.044 0.000 0.999 151 S CB -0.210 62.970 63.200 -0.034 0.000 0.844 151 S HN 0.304 nan 8.310 nan 0.000 0.459 152 E N 0.083 120.267 120.200 -0.026 0.000 2.265 152 E HA -0.115 4.234 4.350 -0.002 0.000 0.196 152 E C 2.035 178.616 176.600 -0.032 0.000 0.996 152 E CA 0.944 57.332 56.400 -0.021 0.000 0.832 152 E CB 0.013 29.704 29.700 -0.016 0.000 0.756 152 E HN 0.477 nan 8.360 nan 0.000 0.491 153 E N 0.136 120.313 120.200 -0.039 0.000 2.122 153 E HA -0.072 4.277 4.350 -0.002 0.000 0.190 153 E C 2.278 178.837 176.600 -0.069 0.000 0.977 153 E CA 0.460 56.829 56.400 -0.051 0.000 0.820 153 E CB -0.135 29.540 29.700 -0.043 0.000 0.770 153 E HN 0.111 nan 8.360 nan 0.000 0.462 154 V N 2.434 122.311 119.914 -0.061 0.000 2.407 154 V HA -0.208 3.911 4.120 -0.002 0.000 0.248 154 V C 1.588 177.642 176.094 -0.067 0.000 1.055 154 V CA 1.755 64.016 62.300 -0.066 0.000 1.049 154 V CB -0.456 31.331 31.823 -0.060 0.000 0.662 154 V HN 0.133 nan 8.190 nan 0.000 0.455 155 D N 0.151 120.524 120.400 -0.046 0.000 2.311 155 D HA -0.140 4.499 4.640 -0.002 0.000 0.212 155 D C 1.986 178.239 176.300 -0.078 0.000 0.972 155 D CA 0.992 54.980 54.000 -0.020 0.000 0.887 155 D CB -0.090 40.715 40.800 0.008 0.000 0.915 155 D HN 0.488 nan 8.370 nan 0.000 0.497 156 K N -0.442 119.865 120.400 -0.156 0.000 2.393 156 K HA 0.179 4.498 4.320 -0.002 0.000 0.193 156 K C 0.608 176.864 176.600 -0.573 0.000 1.026 156 K CA 0.087 56.190 56.287 -0.307 0.000 1.064 156 K CB 0.412 32.798 32.500 -0.190 0.000 0.833 156 K HN 0.075 nan 8.250 nan 0.000 0.521 157 M N 1.491 120.864 119.600 -0.377 0.000 2.289 157 M HA 0.170 4.649 4.480 -0.002 0.000 0.354 157 M C -0.301 175.842 176.300 -0.261 0.000 1.210 157 M CA -0.482 54.619 55.300 -0.331 0.000 1.174 157 M CB 0.454 32.963 32.600 -0.151 0.000 1.297 157 M HN -0.024 nan 8.290 nan 0.000 0.423 158 Y N 1.070 121.294 120.300 -0.127 0.000 2.193 158 Y HA -0.308 4.241 4.550 -0.002 0.000 0.285 158 Y C 2.261 178.062 175.900 -0.163 0.000 1.166 158 Y CA 1.777 59.716 58.100 -0.269 0.000 1.181 158 Y CB -0.860 37.146 38.460 -0.757 0.000 0.976 158 Y HN 0.661 nan 8.280 nan 0.000 0.520 159 D N 0.077 120.530 120.400 0.089 0.000 2.104 159 D HA -0.188 4.451 4.640 -0.002 0.000 0.194 159 D C 1.576 177.911 176.300 0.058 0.000 0.994 159 D CA 1.540 55.555 54.000 0.025 0.000 0.830 159 D CB -0.598 40.192 40.800 -0.016 0.000 0.959 159 D HN 0.333 nan 8.370 nan 0.000 0.452 160 E N 0.555 120.796 120.200 0.067 0.000 2.058 160 E HA -0.119 4.230 4.350 -0.002 0.000 0.194 160 E C 2.561 179.217 176.600 0.093 0.000 0.997 160 E CA 0.743 57.189 56.400 0.076 0.000 0.801 160 E CB -0.329 29.372 29.700 0.001 0.000 0.746 160 E HN 0.272 nan 8.360 nan 0.000 0.450 161 V N 1.174 121.136 119.914 0.081 0.000 2.261 161 V HA -0.225 3.894 4.120 -0.002 0.000 0.246 161 V C 2.629 178.845 176.094 0.203 0.000 1.047 161 V CA 1.426 63.815 62.300 0.149 0.000 1.015 161 V CB -0.597 31.324 31.823 0.163 0.000 0.642 161 V HN 0.057 nan 8.190 nan 0.000 0.446 162 V N -0.608 119.351 119.914 0.075 0.000 2.255 162 V HA -0.274 3.845 4.120 -0.002 0.000 0.247 162 V C 2.220 178.287 176.094 -0.045 0.000 1.051 162 V CA 2.326 64.614 62.300 -0.021 0.000 1.018 162 V CB -0.786 30.968 31.823 -0.114 0.000 0.641 162 V HN 0.457 nan 8.190 nan 0.000 0.445 163 F N 0.233 120.206 119.950 0.038 0.000 2.269 163 F HA -0.120 4.406 4.527 -0.002 0.000 0.301 163 F C 2.265 178.137 175.800 0.120 0.000 1.082 163 F CA 1.352 59.375 58.000 0.038 0.000 1.360 163 F CB -0.595 38.354 39.000 -0.085 0.000 1.041 163 F HN 0.216 nan 8.300 nan 0.000 0.512 164 D N -0.962 119.563 120.400 0.208 0.000 2.097 164 D HA -0.155 4.484 4.640 -0.002 0.000 0.197 164 D C 2.068 178.422 176.300 0.090 0.000 0.984 164 D CA 1.443 55.495 54.000 0.086 0.000 0.826 164 D CB -0.457 40.331 40.800 -0.021 0.000 0.973 164 D HN 0.324 nan 8.370 nan 0.000 0.460 165 H N 0.006 119.125 119.070 0.082 0.000 2.387 165 H HA -0.068 4.487 4.556 -0.002 0.000 0.299 165 H C 1.926 177.289 175.328 0.059 0.000 1.090 165 H CA 0.747 56.827 56.048 0.053 0.000 1.332 165 H CB -0.123 29.648 29.762 0.016 0.000 1.386 165 H HN 0.019 nan 8.280 nan 0.000 0.516 166 L N -0.076 121.270 121.223 0.204 0.000 2.083 166 L HA -0.191 4.148 4.340 -0.002 0.000 0.209 166 L C 1.757 178.681 176.870 0.090 0.000 1.083 166 L CA 1.825 56.740 54.840 0.124 0.000 0.752 166 L CB -0.384 41.769 42.059 0.156 0.000 0.899 166 L HN 0.269 nan 8.230 nan 0.000 0.433 167 H N -0.906 118.225 119.070 0.101 0.000 2.395 167 H HA -0.105 4.450 4.556 -0.002 0.000 0.299 167 H C 2.178 177.562 175.328 0.093 0.000 1.070 167 H CA 1.548 57.680 56.048 0.140 0.000 1.356 167 H CB 0.123 30.005 29.762 0.200 0.000 1.401 167 H HN 0.480 nan 8.280 nan 0.000 0.524 168 E N 0.438 120.735 120.200 0.163 0.000 2.077 168 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 168 E C 1.992 178.609 176.600 0.030 0.000 0.989 168 E CA 1.576 58.024 56.400 0.081 0.000 0.800 168 E CB -0.014 29.699 29.700 0.022 0.000 0.746 168 E HN 0.670 nan 8.360 nan 0.000 0.452 169 I N -2.396 118.167 120.570 -0.011 0.000 2.852 169 I HA -0.006 4.163 4.170 -0.002 0.000 0.264 169 I C 1.901 177.908 176.117 -0.184 0.000 1.179 169 I CA 0.816 62.075 61.300 -0.067 0.000 1.480 169 I CB -0.184 37.780 38.000 -0.060 0.000 1.111 169 I HN -0.106 nan 8.210 nan 0.000 0.441 170 T N 0.504 114.870 114.554 -0.312 0.000 2.857 170 T HA -0.060 4.289 4.350 -0.002 0.000 0.266 170 T C 0.459 174.752 174.700 -0.678 0.000 1.048 170 T CA 1.427 63.113 62.100 -0.689 0.000 1.139 170 T CB -0.311 67.986 68.868 -0.951 0.000 0.874 170 T HN 0.342 nan 8.240 nan 0.000 0.455 171 Y N 1.675 121.871 120.300 -0.174 0.000 2.813 171 Y HA 0.497 5.046 4.550 -0.001 0.000 0.378 171 Y C 0.330 176.196 175.900 -0.056 0.000 1.023 171 Y CA -1.806 56.233 58.100 -0.101 0.000 1.567 171 Y CB -0.285 38.140 38.460 -0.059 0.000 1.492 171 Y HN -0.126 nan 8.280 nan 0.000 0.533 172 K N 2.044 122.461 120.400 0.028 0.000 2.477 172 K HA -0.124 4.195 4.320 -0.002 0.000 0.275 172 K C 0.323 176.953 176.600 0.050 0.000 1.054 172 K CA 0.965 57.268 56.287 0.026 0.000 1.135 172 K CB -0.236 32.263 32.500 -0.003 0.000 0.854 172 K HN 0.473 nan 8.250 nan 0.000 0.484 173 D N 2.519 122.948 120.400 0.047 0.000 2.811 173 D HA -0.226 4.413 4.640 -0.002 0.000 0.231 173 D C -0.583 175.744 176.300 0.046 0.000 1.157 173 D CA 1.077 55.102 54.000 0.042 0.000 0.716 173 D CB -0.705 40.114 40.800 0.032 0.000 1.077 173 D HN 0.694 nan 8.370 nan 0.000 0.428 174 Q N -1.391 118.445 119.800 0.061 0.000 2.378 174 Q HA 0.371 4.710 4.340 -0.002 0.000 0.276 174 Q C -1.802 174.205 176.000 0.012 0.000 1.083 174 Q CA -1.804 54.022 55.803 0.039 0.000 0.856 174 Q CB 1.581 30.353 28.738 0.055 0.000 1.383 174 Q HN -0.190 nan 8.270 nan 0.000 0.458 175 P HA -0.181 nan 4.420 nan 0.000 0.215 175 P C 0.930 178.188 177.300 -0.069 0.000 1.157 175 P CA 1.076 64.154 63.100 -0.035 0.000 0.874 175 P CB 0.208 31.882 31.700 -0.045 0.000 0.790 176 L N -0.987 120.125 121.223 -0.184 0.000 2.450 176 L HA -0.000 4.339 4.340 -0.002 0.000 0.224 176 L C 2.192 179.079 176.870 0.027 0.000 1.149 176 L CA 1.622 56.296 54.840 -0.276 0.000 0.816 176 L CB -1.671 39.881 42.059 -0.846 0.000 0.932 176 L HN 0.011 nan 8.230 nan 0.000 0.449 177 G N -1.376 107.484 108.800 0.100 0.000 2.813 177 G HA2 -0.038 3.921 3.960 -0.002 0.000 0.209 177 G HA3 -0.038 3.921 3.960 -0.002 0.000 0.209 177 G C 0.921 175.894 174.900 0.121 0.000 1.150 177 G CA -0.261 44.961 45.100 0.203 0.000 0.785 177 G HN 0.245 nan 8.290 nan 0.000 0.535 178 R N 0.522 121.059 120.500 0.062 0.000 2.500 178 R HA 0.456 4.795 4.340 -0.002 0.000 0.277 178 R C 0.574 176.879 176.300 0.008 0.000 1.026 178 R CA -0.259 55.859 56.100 0.030 0.000 1.058 178 R CB 0.873 31.188 30.300 0.024 0.000 1.078 178 R HN 0.184 nan 8.270 nan 0.000 0.509 179 T N -1.627 112.917 114.554 -0.016 0.000 2.788 179 T HA 0.206 4.555 4.350 -0.002 0.000 0.287 179 T C 1.522 176.201 174.700 -0.034 0.000 1.007 179 T CA -0.563 61.509 62.100 -0.046 0.000 1.005 179 T CB 0.582 69.412 68.868 -0.064 0.000 1.012 179 T HN 0.481 nan 8.240 nan 0.000 0.530 180 I N 0.320 120.857 120.570 -0.055 0.000 2.233 180 I HA -0.034 4.135 4.170 -0.002 0.000 0.243 180 I C 2.257 178.334 176.117 -0.067 0.000 1.093 180 I CA 0.705 61.982 61.300 -0.038 0.000 1.380 180 I CB -0.361 37.608 38.000 -0.051 0.000 1.067 180 I HN 0.459 nan 8.210 nan 0.000 0.413 181 L N 0.575 121.704 121.223 -0.157 0.000 2.093 181 L HA 0.086 4.425 4.340 -0.002 0.000 0.208 181 L C 1.164 178.023 176.870 -0.018 0.000 1.085 181 L CA 1.451 56.185 54.840 -0.177 0.000 0.755 181 L CB -1.205 40.725 42.059 -0.215 0.000 0.904 181 L HN 0.440 nan 8.230 nan 0.000 0.435 182 G N -1.735 107.055 108.800 -0.016 0.000 2.746 182 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.685 182 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.685 182 G C -2.622 172.282 174.900 0.005 0.000 1.350 182 G CA -0.681 44.427 45.100 0.012 0.000 0.837 182 G HN 0.092 nan 8.290 nan 0.000 0.564 183 P HA 0.370 nan 4.420 nan 0.000 0.272 183 P C 1.512 178.824 177.300 0.020 0.000 1.230 183 P CA -0.772 62.333 63.100 0.008 0.000 0.788 183 P CB 0.468 32.174 31.700 0.010 0.000 0.949 184 I N 0.987 121.566 120.570 0.016 0.000 2.208 184 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 184 I C 2.195 178.330 176.117 0.030 0.000 1.097 184 I CA 1.807 63.120 61.300 0.023 0.000 1.363 184 I CB -1.049 36.961 38.000 0.017 0.000 1.051 184 I HN 0.599 nan 8.210 nan 0.000 0.413 185 K N 1.288 121.702 120.400 0.024 0.000 2.052 185 K HA -0.279 4.040 4.320 -0.002 0.000 0.215 185 K C 1.829 178.446 176.600 0.027 0.000 1.053 185 K CA 2.478 58.778 56.287 0.023 0.000 0.934 185 K CB -0.125 32.386 32.500 0.018 0.000 0.717 185 K HN 0.228 nan 8.250 nan 0.000 0.450 186 N N 0.508 119.227 118.700 0.032 0.000 2.244 186 N HA -0.051 4.688 4.740 -0.002 0.000 0.183 186 N C 1.687 177.233 175.510 0.061 0.000 1.016 186 N CA 1.065 54.136 53.050 0.035 0.000 0.866 186 N CB -0.053 38.457 38.487 0.037 0.000 0.980 186 N HN 0.280 nan 8.380 nan 0.000 0.430 187 I N 0.447 121.072 120.570 0.092 0.000 2.493 187 I HA -0.205 3.964 4.170 -0.002 0.000 0.254 187 I C 1.597 177.806 176.117 0.153 0.000 1.160 187 I CA 1.066 62.468 61.300 0.170 0.000 1.445 187 I CB -0.041 38.034 38.000 0.124 0.000 1.086 187 I HN 0.110 nan 8.210 nan 0.000 0.433 188 K N 0.203 120.651 120.400 0.079 0.000 2.361 188 K HA 0.010 4.329 4.320 -0.002 0.000 0.196 188 K C 1.909 178.525 176.600 0.026 0.000 1.039 188 K CA 1.219 57.540 56.287 0.057 0.000 1.001 188 K CB 0.125 32.648 32.500 0.037 0.000 0.795 188 K HN 0.319 nan 8.250 nan 0.000 0.495 189 S N 0.004 115.710 115.700 0.009 0.000 2.523 189 S HA 0.170 4.639 4.470 -0.002 0.000 0.217 189 S C 0.739 175.301 174.600 -0.064 0.000 0.996 189 S CA -0.507 57.681 58.200 -0.020 0.000 0.921 189 S CB 0.101 63.295 63.200 -0.010 0.000 0.829 189 S HN -0.051 nan 8.310 nan 0.000 0.495 190 I N 4.500 125.006 120.570 -0.106 0.000 2.775 190 I HA 0.127 4.296 4.170 -0.002 0.000 0.290 190 I C 0.960 176.926 176.117 -0.251 0.000 1.203 190 I CA 0.712 61.884 61.300 -0.213 0.000 1.433 190 I CB -0.041 37.718 38.000 -0.401 0.000 1.354 190 I HN 0.419 nan 8.210 nan 0.000 0.579 191 T N 3.097 117.534 114.554 -0.196 0.000 2.932 191 T HA 0.392 4.741 4.350 -0.002 0.000 0.289 191 T C 0.997 175.599 174.700 -0.163 0.000 1.039 191 T CA -0.893 61.111 62.100 -0.158 0.000 1.024 191 T CB 2.069 70.883 68.868 -0.090 0.000 1.090 191 T HN 0.641 nan 8.240 nan 0.000 0.496 192 R N 0.318 120.742 120.500 -0.127 0.000 2.139 192 R HA -0.130 4.209 4.340 -0.002 0.000 0.243 192 R C 1.865 178.120 176.300 -0.076 0.000 1.145 192 R CA 2.180 58.221 56.100 -0.099 0.000 0.976 192 R CB -0.970 29.294 30.300 -0.061 0.000 0.866 192 R HN 0.826 nan 8.270 nan 0.000 0.449 193 T N 0.755 115.270 114.554 -0.065 0.000 2.737 193 T HA -0.104 4.245 4.350 -0.002 0.000 0.265 193 T C 1.088 175.762 174.700 -0.043 0.000 1.038 193 T CA 1.373 63.446 62.100 -0.046 0.000 1.144 193 T CB -0.280 68.566 68.868 -0.036 0.000 0.866 193 T HN 0.330 nan 8.240 nan 0.000 0.434 194 D N 1.400 121.765 120.400 -0.059 0.000 2.104 194 D HA -0.064 4.575 4.640 -0.002 0.000 0.194 194 D C 2.211 178.495 176.300 -0.028 0.000 0.994 194 D CA 0.902 54.876 54.000 -0.042 0.000 0.830 194 D CB -0.391 40.364 40.800 -0.076 0.000 0.959 194 D HN 0.320 nan 8.370 nan 0.000 0.452 195 L N 0.653 121.828 121.223 -0.081 0.000 1.989 195 L HA -0.186 4.153 4.340 -0.002 0.000 0.211 195 L C 2.468 179.322 176.870 -0.027 0.000 1.071 195 L CA 1.303 56.102 54.840 -0.069 0.000 0.749 195 L CB -0.436 41.562 42.059 -0.102 0.000 0.890 195 L HN -0.023 nan 8.230 nan 0.000 0.431 196 K N -0.354 120.023 120.400 -0.039 0.000 2.211 196 K HA -0.136 4.183 4.320 -0.002 0.000 0.203 196 K C 1.662 178.238 176.600 -0.039 0.000 1.050 196 K CA 0.994 57.255 56.287 -0.043 0.000 0.945 196 K CB -0.090 32.388 32.500 -0.037 0.000 0.732 196 K HN 0.347 nan 8.250 nan 0.000 0.451 197 D N 0.133 120.525 120.400 -0.013 0.000 2.103 197 D HA -0.164 4.475 4.640 -0.002 0.000 0.199 197 D C 1.760 178.053 176.300 -0.012 0.000 0.978 197 D CA 1.005 54.998 54.000 -0.011 0.000 0.829 197 D CB -0.200 40.602 40.800 0.003 0.000 0.981 197 D HN 0.151 nan 8.370 nan 0.000 0.464 198 Y N 1.870 122.110 120.300 -0.099 0.000 2.114 198 Y HA -0.220 4.329 4.550 -0.002 0.000 0.282 198 Y C 2.296 178.060 175.900 -0.226 0.000 1.165 198 Y CA 1.393 59.431 58.100 -0.102 0.000 1.148 198 Y CB -0.368 38.050 38.460 -0.070 0.000 0.972 198 Y HN -0.088 nan 8.280 nan 0.000 0.504 199 I N -1.012 119.458 120.570 -0.167 0.000 2.179 199 I HA -0.355 3.814 4.170 -0.002 0.000 0.242 199 I C 2.245 178.137 176.117 -0.376 0.000 1.088 199 I CA 1.905 62.827 61.300 -0.630 0.000 1.357 199 I CB -0.747 36.971 38.000 -0.470 0.000 1.051 199 I HN 0.224 nan 8.210 nan 0.000 0.409 200 T N 0.442 114.890 114.554 -0.176 0.000 2.777 200 T HA -0.208 4.141 4.350 -0.002 0.000 0.266 200 T C 1.946 176.603 174.700 -0.071 0.000 1.040 200 T CA 1.462 63.510 62.100 -0.086 0.000 1.141 200 T CB -0.125 68.711 68.868 -0.053 0.000 0.868 200 T HN 0.309 nan 8.240 nan 0.000 0.444 201 K N 0.828 121.164 120.400 -0.106 0.000 2.001 201 K HA -0.064 4.255 4.320 -0.002 0.000 0.208 201 K C 1.966 178.509 176.600 -0.095 0.000 1.048 201 K CA 1.314 57.541 56.287 -0.100 0.000 0.932 201 K CB -0.007 32.415 32.500 -0.129 0.000 0.715 201 K HN 0.200 nan 8.250 nan 0.000 0.437 202 N N -0.443 118.164 118.700 -0.154 0.000 2.368 202 N HA -0.076 4.663 4.740 -0.002 0.000 0.176 202 N C -0.064 175.578 175.510 0.220 0.000 1.021 202 N CA 0.494 53.521 53.050 -0.038 0.000 0.888 202 N CB 0.085 38.441 38.487 -0.217 0.000 0.995 202 N HN 0.137 nan 8.380 nan 0.000 0.437 203 Y N 2.606 122.877 120.300 -0.049 0.000 2.517 203 Y HA 0.146 4.695 4.550 -0.002 0.000 0.341 203 Y C 0.341 176.234 175.900 -0.012 0.000 1.247 203 Y CA -0.309 57.790 58.100 -0.003 0.000 1.774 203 Y CB -0.712 37.763 38.460 0.026 0.000 1.641 203 Y HN -0.301 nan 8.280 nan 0.000 0.457 204 K N 0.068 120.531 120.400 0.105 0.000 2.270 204 K HA 0.397 4.716 4.320 -0.002 0.000 0.255 204 K C 1.210 177.816 176.600 0.011 0.000 0.936 204 K CA -0.302 56.013 56.287 0.046 0.000 0.809 204 K CB 2.088 34.606 32.500 0.030 0.000 1.131 204 K HN 0.551 nan 8.250 nan 0.000 0.427 205 G N 2.450 111.251 108.800 0.002 0.000 2.556 205 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.220 205 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.220 205 G C 0.846 175.732 174.900 -0.023 0.000 1.156 205 G CA 1.397 46.487 45.100 -0.016 0.000 0.766 205 G HN 0.814 nan 8.290 nan 0.000 0.583 206 D N -0.060 120.334 120.400 -0.011 0.000 2.392 206 D HA -0.060 4.579 4.640 -0.002 0.000 0.228 206 D C 1.892 178.185 176.300 -0.011 0.000 1.003 206 D CA 0.386 54.380 54.000 -0.010 0.000 0.917 206 D CB -0.185 40.614 40.800 -0.003 0.000 0.890 206 D HN 0.347 nan 8.370 nan 0.000 0.532 207 R N -0.401 120.092 120.500 -0.012 0.000 2.509 207 R HA 0.303 4.642 4.340 -0.002 0.000 0.300 207 R C 0.232 176.519 176.300 -0.022 0.000 0.985 207 R CA -0.127 55.969 56.100 -0.007 0.000 1.092 207 R CB 0.467 30.772 30.300 0.008 0.000 1.237 207 R HN 0.294 nan 8.270 nan 0.000 0.546 208 M N -1.769 117.804 119.600 -0.046 0.000 2.593 208 M HA 0.578 5.057 4.480 -0.002 0.000 0.290 208 M C -1.044 175.209 176.300 -0.080 0.000 1.244 208 M CA -1.241 54.020 55.300 -0.066 0.000 0.857 208 M CB 2.479 35.003 32.600 -0.127 0.000 1.738 208 M HN -0.361 nan 8.290 nan 0.000 0.461 209 V N 2.153 122.033 119.914 -0.056 0.000 2.638 209 V HA 0.545 4.664 4.120 -0.002 0.000 0.306 209 V C -1.314 174.748 176.094 -0.053 0.000 1.052 209 V CA -0.664 61.590 62.300 -0.076 0.000 0.885 209 V CB 2.086 33.838 31.823 -0.118 0.000 0.999 209 V HN 0.788 nan 8.190 nan 0.000 0.424 210 L N 4.683 125.840 121.223 -0.110 0.000 2.277 210 L HA 0.874 5.213 4.340 -0.002 0.000 0.284 210 L C 0.209 177.070 176.870 -0.015 0.000 1.028 210 L CA 0.032 54.819 54.840 -0.087 0.000 0.835 210 L CB 0.763 42.706 42.059 -0.194 0.000 1.215 210 L HN 0.804 nan 8.230 nan 0.000 0.425 211 A N 3.423 126.276 122.820 0.056 0.000 2.324 211 A HA 0.945 5.264 4.320 -0.002 0.000 0.330 211 A C -0.042 177.596 177.584 0.089 0.000 1.165 211 A CA 0.074 52.118 52.037 0.011 0.000 0.813 211 A CB 1.204 20.114 19.000 -0.150 0.000 1.197 211 A HN 0.868 nan 8.150 nan 0.000 0.484 212 G N -0.711 108.131 108.800 0.070 0.000 2.696 212 G HA2 0.819 4.778 3.960 -0.002 0.000 0.295 212 G HA3 0.819 4.778 3.960 -0.002 0.000 0.295 212 G C -0.948 174.000 174.900 0.080 0.000 1.398 212 G CA 0.138 45.293 45.100 0.092 0.000 0.920 212 G HN 1.829 nan 8.290 nan 0.000 0.492 213 A N -0.529 122.336 122.820 0.074 0.000 2.594 213 A HA 1.119 5.438 4.320 -0.002 0.000 0.295 213 A C 0.322 177.926 177.584 0.033 0.000 1.071 213 A CA 0.321 52.389 52.037 0.051 0.000 0.685 213 A CB 1.372 20.387 19.000 0.024 0.000 1.285 213 A HN 2.742 nan 8.150 nan 0.000 0.405 214 G N -0.461 108.330 108.800 -0.015 0.000 2.384 214 G HA2 0.462 4.421 3.960 -0.002 0.000 0.200 214 G HA3 0.462 4.421 3.960 -0.002 0.000 0.200 214 G C 0.394 175.254 174.900 -0.066 0.000 1.205 214 G CA 0.104 45.170 45.100 -0.056 0.000 1.116 214 G HN 2.309 nan 8.290 nan 0.000 0.547 215 A N 0.076 122.893 122.820 -0.005 0.000 2.981 215 A HA 0.590 4.910 4.320 -0.002 0.000 0.280 215 A C 0.118 177.804 177.584 0.172 0.000 1.743 215 A CA 0.588 52.679 52.037 0.090 0.000 1.430 215 A CB -0.719 18.328 19.000 0.078 0.000 1.085 215 A HN 1.737 nan 8.150 nan 0.000 0.597 216 V N 1.991 122.063 119.914 0.264 0.000 2.638 216 V HA 0.284 4.403 4.120 -0.002 0.000 0.306 216 V C -0.621 175.622 176.094 0.249 0.000 1.052 216 V CA -0.947 61.490 62.300 0.228 0.000 0.885 216 V CB 2.068 33.997 31.823 0.178 0.000 0.999 216 V HN 0.709 nan 8.190 nan 0.000 0.424 217 D N 1.996 122.502 120.400 0.176 0.000 2.359 217 D HA 0.180 4.819 4.640 -0.002 0.000 0.230 217 D C 0.888 177.273 176.300 0.142 0.000 1.118 217 D CA -0.082 53.996 54.000 0.131 0.000 0.844 217 D CB 1.213 42.073 40.800 0.101 0.000 1.059 217 D HN 0.729 nan 8.370 nan 0.000 0.493 218 H N 3.388 122.496 119.070 0.063 0.000 2.319 218 H HA -0.172 4.383 4.556 -0.001 0.000 0.299 218 H C 1.287 176.643 175.328 0.047 0.000 1.092 218 H CA 2.304 58.386 56.048 0.057 0.000 1.302 218 H CB 0.563 30.346 29.762 0.035 0.000 1.373 218 H HN 0.389 nan 8.280 nan 0.000 0.497 219 E N 0.474 120.727 120.200 0.087 0.000 2.038 219 E HA -0.134 4.215 4.350 -0.002 0.000 0.195 219 E C 2.191 178.763 176.600 -0.047 0.000 1.000 219 E CA 1.440 57.851 56.400 0.017 0.000 0.803 219 E CB -0.023 29.700 29.700 0.037 0.000 0.750 219 E HN 0.471 nan 8.360 nan 0.000 0.448 220 K N -0.184 120.210 120.400 -0.009 0.000 2.063 220 K HA -0.164 4.155 4.320 -0.002 0.000 0.208 220 K C 2.147 178.771 176.600 0.040 0.000 1.048 220 K CA 1.170 57.437 56.287 -0.034 0.000 0.928 220 K CB -0.309 32.254 32.500 0.105 0.000 0.713 220 K HN 0.083 nan 8.250 nan 0.000 0.442 221 L N 1.019 122.317 121.223 0.126 0.000 2.131 221 L HA -0.161 4.178 4.340 -0.002 0.000 0.210 221 L C 1.966 178.872 176.870 0.060 0.000 1.092 221 L CA 1.336 56.284 54.840 0.180 0.000 0.759 221 L CB -0.116 41.988 42.059 0.074 0.000 0.903 221 L HN -0.083 nan 8.230 nan 0.000 0.435 222 V N -0.722 119.129 119.914 -0.105 0.000 2.427 222 V HA -0.292 3.827 4.120 -0.002 0.000 0.248 222 V C 2.452 178.521 176.094 -0.041 0.000 1.051 222 V CA 1.811 64.047 62.300 -0.105 0.000 1.048 222 V CB -0.640 31.089 31.823 -0.158 0.000 0.666 222 V HN 0.546 nan 8.190 nan 0.000 0.456 223 Q N -0.967 118.772 119.800 -0.102 0.000 1.993 223 Q HA -0.214 4.125 4.340 -0.002 0.000 0.202 223 Q C 2.277 178.211 176.000 -0.110 0.000 0.984 223 Q CA 2.188 57.889 55.803 -0.170 0.000 0.837 223 Q CB -0.359 28.172 28.738 -0.345 0.000 0.902 223 Q HN 0.655 nan 8.270 nan 0.000 0.423 224 Y N 0.545 120.887 120.300 0.070 0.000 2.193 224 Y HA -0.264 4.285 4.550 -0.002 0.000 0.285 224 Y C 2.392 178.440 175.900 0.247 0.000 1.166 224 Y CA 1.005 59.206 58.100 0.168 0.000 1.181 224 Y CB -0.848 37.754 38.460 0.236 0.000 0.976 224 Y HN 0.178 nan 8.280 nan 0.000 0.520 225 A N -0.238 122.786 122.820 0.340 0.000 1.865 225 A HA -0.312 4.007 4.320 -0.002 0.000 0.217 225 A C 2.196 179.953 177.584 0.290 0.000 1.191 225 A CA 2.068 54.307 52.037 0.338 0.000 0.623 225 A CB -0.867 18.222 19.000 0.149 0.000 0.826 225 A HN 0.412 nan 8.150 nan 0.000 0.444 226 Q N 0.167 120.050 119.800 0.139 0.000 2.061 226 Q HA -0.206 4.133 4.340 -0.002 0.000 0.204 226 Q C 2.053 178.089 176.000 0.061 0.000 0.984 226 Q CA 2.546 58.400 55.803 0.084 0.000 0.846 226 Q CB -0.361 28.385 28.738 0.014 0.000 0.902 226 Q HN 0.676 nan 8.270 nan 0.000 0.421 227 K N -1.365 119.023 120.400 -0.021 0.000 2.032 227 K HA -0.204 4.115 4.320 -0.002 0.000 0.209 227 K C 1.443 177.890 176.600 -0.254 0.000 1.048 227 K CA 1.779 57.943 56.287 -0.205 0.000 0.927 227 K CB -0.228 32.031 32.500 -0.402 0.000 0.712 227 K HN 0.324 nan 8.250 nan 0.000 0.441 228 Y N -1.861 118.505 120.300 0.111 0.000 2.497 228 Y HA 0.148 4.697 4.550 -0.001 0.000 0.265 228 Y C 0.991 176.842 175.900 -0.081 0.000 1.111 228 Y CA 0.100 58.187 58.100 -0.021 0.000 1.288 228 Y CB 0.500 38.895 38.460 -0.108 0.000 1.082 228 Y HN 0.007 nan 8.280 nan 0.000 0.536 229 F N -1.838 118.278 119.950 0.277 0.000 2.728 229 F HA 0.324 4.850 4.527 -0.001 0.000 0.314 229 F C 2.156 177.980 175.800 0.041 0.000 1.094 229 F CA 0.028 58.115 58.000 0.146 0.000 1.217 229 F CB -0.078 38.967 39.000 0.075 0.000 1.056 229 F HN -0.050 nan 8.300 nan 0.000 0.577 230 G N 0.594 109.544 108.800 0.250 0.000 2.475 230 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.220 230 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.220 230 G C 1.570 176.536 174.900 0.109 0.000 1.125 230 G CA 1.403 46.588 45.100 0.141 0.000 0.755 230 G HN 0.545 nan 8.290 nan 0.000 0.565 231 H N -0.217 118.886 119.070 0.056 0.000 2.561 231 H HA 0.131 4.686 4.556 -0.001 0.000 0.278 231 H C 0.365 175.731 175.328 0.063 0.000 1.014 231 H CA 0.253 56.325 56.048 0.040 0.000 1.211 231 H CB -0.910 28.860 29.762 0.014 0.000 1.365 231 H HN 0.113 nan 8.280 nan 0.000 0.594 232 V N 4.013 123.694 119.914 -0.389 0.000 2.555 232 V HA 0.104 4.223 4.120 -0.002 0.000 0.286 232 V C -1.844 174.213 176.094 -0.062 0.000 1.044 232 V CA -1.294 60.858 62.300 -0.246 0.000 1.026 232 V CB 1.131 32.877 31.823 -0.129 0.000 0.981 232 V HN 0.259 nan 8.190 nan 0.000 0.480 233 P HA 0.074 nan 4.420 nan 0.000 0.265 233 P C -0.414 176.892 177.300 0.009 0.000 1.193 233 P CA 0.024 63.128 63.100 0.006 0.000 0.765 233 P CB 0.439 32.150 31.700 0.018 0.000 0.823 234 K N 2.147 122.553 120.400 0.009 0.000 2.118 234 K HA 0.309 4.628 4.320 -0.002 0.000 0.264 234 K C -0.005 176.600 176.600 0.009 0.000 1.000 234 K CA -0.425 55.867 56.287 0.008 0.000 0.929 234 K CB 0.496 33.000 32.500 0.007 0.000 1.021 234 K HN 0.351 nan 8.250 nan 0.000 0.463 235 S N 1.697 117.402 115.700 0.008 0.000 2.585 235 S HA -0.014 4.455 4.470 -0.002 0.000 0.273 235 S C 0.949 175.552 174.600 0.005 0.000 1.339 235 S CA -0.400 57.804 58.200 0.007 0.000 1.028 235 S CB 0.911 64.115 63.200 0.006 0.000 0.906 235 S HN 0.694 nan 8.310 nan 0.000 0.528 236 E N 0.882 121.085 120.200 0.004 0.000 2.216 236 E HA 0.007 4.356 4.350 -0.002 0.000 0.192 236 E C 0.004 176.606 176.600 0.004 0.000 0.988 236 E CA 0.480 56.882 56.400 0.004 0.000 0.834 236 E CB 0.045 29.747 29.700 0.003 0.000 0.772 236 E HN 0.270 nan 8.360 nan 0.000 0.479 237 S N 2.421 118.123 115.700 0.003 0.000 2.217 237 S HA 0.286 4.755 4.470 -0.002 0.000 0.168 237 S C -2.421 172.181 174.600 0.005 0.000 1.526 237 S CA -1.073 57.129 58.200 0.004 0.000 1.150 237 S CB 0.820 64.022 63.200 0.004 0.000 1.158 237 S HN 0.060 nan 8.310 nan 0.000 0.473 238 P HA 0.181 nan 4.420 nan 0.000 0.267 238 P C -0.689 176.614 177.300 0.005 0.000 1.200 238 P CA -0.245 62.858 63.100 0.004 0.000 0.772 238 P CB 0.552 32.255 31.700 0.004 0.000 0.855 239 V N 0.348 120.265 119.914 0.006 0.000 2.808 239 V HA 0.560 4.679 4.120 -0.002 0.000 0.308 239 V C -2.784 173.314 176.094 0.006 0.000 1.099 239 V CA -2.938 59.366 62.300 0.008 0.000 0.920 239 V CB 1.564 33.393 31.823 0.011 0.000 1.014 239 V HN 0.288 nan 8.190 nan 0.000 0.425 240 P HA 0.281 nan 4.420 nan 0.000 0.265 240 P C 1.170 178.473 177.300 0.004 0.000 1.193 240 P CA -0.044 63.057 63.100 0.003 0.000 0.765 240 P CB 0.687 32.389 31.700 0.004 0.000 0.823 241 L N 2.083 123.305 121.223 -0.003 0.000 2.151 241 L HA -0.266 4.073 4.340 -0.002 0.000 0.215 241 L C 2.368 179.242 176.870 0.007 0.000 1.084 241 L CA 2.142 56.980 54.840 -0.003 0.000 0.764 241 L CB -0.935 41.111 42.059 -0.021 0.000 0.891 241 L HN 0.616 nan 8.230 nan 0.000 0.435 242 G N -0.929 107.874 108.800 0.007 0.000 2.408 242 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.215 242 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.215 242 G C 0.766 175.686 174.900 0.034 0.000 1.156 242 G CA 0.459 45.570 45.100 0.020 0.000 0.793 242 G HN 0.473 nan 8.290 nan 0.000 0.535 243 S N 2.124 117.840 115.700 0.027 0.000 2.561 243 S HA 0.204 4.673 4.470 -0.002 0.000 0.294 243 S C -2.086 172.537 174.600 0.037 0.000 1.294 243 S CA -0.925 57.292 58.200 0.030 0.000 1.055 243 S CB 0.482 63.694 63.200 0.022 0.000 0.819 243 S HN 0.280 nan 8.310 nan 0.000 0.503 244 P HA 0.068 nan 4.420 nan 0.000 0.261 244 P C 0.558 177.879 177.300 0.035 0.000 1.183 244 P CA -0.206 62.920 63.100 0.043 0.000 0.761 244 P CB 0.591 32.316 31.700 0.041 0.000 0.785 245 R N 3.393 123.916 120.500 0.038 0.000 2.103 245 R HA -0.061 4.278 4.340 -0.002 0.000 0.242 245 R C 1.330 177.643 176.300 0.022 0.000 1.142 245 R CA 2.366 58.483 56.100 0.029 0.000 0.960 245 R CB -0.665 29.651 30.300 0.027 0.000 0.858 245 R HN 0.821 nan 8.270 nan 0.000 0.439 246 G N -2.545 106.270 108.800 0.024 0.000 2.601 246 G HA2 0.096 4.055 3.960 -0.002 0.000 0.080 246 G HA3 0.096 4.055 3.960 -0.002 0.000 0.080 246 G C -2.391 172.523 174.900 0.025 0.000 1.046 246 G CA -0.548 44.565 45.100 0.021 0.000 1.143 246 G HN 0.142 nan 8.290 nan 0.000 0.507 247 P HA 0.540 nan 4.420 nan 0.000 0.271 247 P C -0.298 177.022 177.300 0.033 0.000 1.233 247 P CA -0.457 62.660 63.100 0.029 0.000 0.764 247 P CB 0.607 32.323 31.700 0.026 0.000 0.825 248 L N 6.853 128.103 121.223 0.044 0.000 2.559 248 L HA 0.056 4.395 4.340 -0.002 0.000 0.282 248 L C -1.668 175.242 176.870 0.066 0.000 1.232 248 L CA -0.518 54.356 54.840 0.057 0.000 0.885 248 L CB -1.125 40.976 42.059 0.071 0.000 1.131 248 L HN 0.377 nan 8.230 nan 0.000 0.498 249 P HA 0.121 nan 4.420 nan 0.000 0.269 249 P C -1.034 176.380 177.300 0.191 0.000 1.209 249 P CA -0.187 62.960 63.100 0.079 0.000 0.776 249 P CB 0.783 32.456 31.700 -0.043 0.000 0.876 250 V N 4.504 124.553 119.914 0.225 0.000 2.495 250 V HA 0.477 4.596 4.120 -0.002 0.000 0.298 250 V C -1.034 175.220 176.094 0.266 0.000 1.031 250 V CA -1.073 61.361 62.300 0.224 0.000 0.871 250 V CB 0.738 32.645 31.823 0.140 0.000 0.988 250 V HN 0.314 nan 8.190 nan 0.000 0.432 251 F N 7.159 127.164 119.950 0.093 0.000 2.504 251 F HA 0.517 5.043 4.527 -0.002 0.000 0.369 251 F C 0.269 176.044 175.800 -0.043 0.000 1.082 251 F CA -0.145 57.835 58.000 -0.032 0.000 1.216 251 F CB 0.142 39.114 39.000 -0.046 0.000 1.108 251 F HN 0.613 nan 8.300 nan 0.000 0.554 252 C N 7.419 126.519 119.300 -0.333 0.000 2.298 252 C HA 0.494 4.953 4.460 -0.002 0.000 0.323 252 C C 0.010 174.889 174.990 -0.185 0.000 1.284 252 C CA -1.099 57.834 59.018 -0.142 0.000 1.577 252 C CB 0.495 28.154 27.740 -0.135 0.000 2.249 252 C HN 0.886 nan 8.230 nan 0.000 0.497 253 R N 2.506 123.038 120.500 0.055 0.000 2.594 253 R HA 0.681 5.020 4.340 -0.002 0.000 0.272 253 R C 0.104 176.397 176.300 -0.011 0.000 1.074 253 R CA 0.160 56.310 56.100 0.084 0.000 1.105 253 R CB 0.498 30.878 30.300 0.135 0.000 1.008 253 R HN 0.948 nan 8.270 nan 0.000 0.472 254 G N 0.936 109.722 108.800 -0.024 0.000 2.356 254 G HA2 0.330 4.289 3.960 -0.002 0.000 0.294 254 G HA3 0.330 4.289 3.960 -0.002 0.000 0.294 254 G C -1.919 172.936 174.900 -0.074 0.000 1.423 254 G CA -0.926 44.146 45.100 -0.047 0.000 0.806 254 G HN 0.793 nan 8.290 nan 0.000 0.527 255 E N -0.773 119.361 120.200 -0.111 0.000 2.390 255 E HA 0.733 5.082 4.350 -0.002 0.000 0.277 255 E C -1.119 175.319 176.600 -0.269 0.000 0.939 255 E CA -1.192 55.061 56.400 -0.245 0.000 0.769 255 E CB 2.961 32.466 29.700 -0.325 0.000 1.251 255 E HN 0.512 nan 8.360 nan 0.000 0.450 256 R N 2.550 122.820 120.500 -0.384 0.000 2.518 256 R HA 0.325 4.665 4.340 -0.002 0.000 0.296 256 R C -1.829 174.264 176.300 -0.344 0.000 1.080 256 R CA -0.601 55.351 56.100 -0.247 0.000 0.922 256 R CB 0.944 31.191 30.300 -0.089 0.000 1.184 256 R HN 0.472 nan 8.270 nan 0.000 0.445 257 F N 5.338 125.270 119.950 -0.029 0.000 2.405 257 F HA 0.456 4.982 4.527 -0.002 0.000 0.355 257 F C 0.519 176.280 175.800 -0.066 0.000 1.121 257 F CA -0.593 57.380 58.000 -0.045 0.000 1.112 257 F CB 1.328 40.309 39.000 -0.032 0.000 1.126 257 F HN 0.277 nan 8.300 nan 0.000 0.481 258 I N 4.116 124.730 120.570 0.073 0.000 2.388 258 I HA 0.197 4.366 4.170 -0.002 0.000 0.281 258 I C 0.004 176.126 176.117 0.009 0.000 1.046 258 I CA -0.733 60.559 61.300 -0.013 0.000 1.187 258 I CB 0.894 38.804 38.000 -0.150 0.000 1.351 258 I HN 0.494 nan 8.210 nan 0.000 0.472 259 K N 4.751 125.165 120.400 0.022 0.000 2.416 259 K HA 0.082 4.401 4.320 -0.002 0.000 0.283 259 K C -0.111 176.481 176.600 -0.013 0.000 1.037 259 K CA 0.375 56.663 56.287 0.001 0.000 0.995 259 K CB 0.538 33.034 32.500 -0.006 0.000 0.938 259 K HN 0.399 nan 8.250 nan 0.000 0.475 260 E N 3.905 124.090 120.200 -0.025 0.000 3.011 260 E HA 0.133 4.482 4.350 -0.002 0.000 0.315 260 E C -0.542 176.036 176.600 -0.037 0.000 1.176 260 E CA -0.250 56.131 56.400 -0.032 0.000 0.819 260 E CB -0.099 29.570 29.700 -0.053 0.000 1.508 260 E HN 0.600 nan 8.360 nan 0.000 0.381 261 N N 0.463 119.146 118.700 -0.028 0.000 2.443 261 N HA -0.143 4.596 4.740 -0.002 0.000 0.184 261 N C 1.454 176.948 175.510 -0.026 0.000 1.037 261 N CA 1.558 54.591 53.050 -0.028 0.000 0.896 261 N CB 0.127 38.600 38.487 -0.024 0.000 0.959 261 N HN 0.596 nan 8.380 nan 0.000 0.442 262 T N -1.352 113.188 114.554 -0.023 0.000 3.023 262 T HA 0.065 4.414 4.350 -0.002 0.000 0.266 262 T C 0.980 175.665 174.700 -0.024 0.000 1.093 262 T CA 0.004 62.095 62.100 -0.016 0.000 1.129 262 T CB -0.091 68.775 68.868 -0.003 0.000 0.899 262 T HN 0.020 nan 8.240 nan 0.000 0.491 263 L N 2.332 123.522 121.223 -0.055 0.000 2.410 263 L HA 0.235 4.574 4.340 -0.002 0.000 0.273 263 L C -1.325 175.512 176.870 -0.054 0.000 1.152 263 L CA -1.732 53.054 54.840 -0.091 0.000 0.855 263 L CB 1.098 43.037 42.059 -0.199 0.000 1.129 263 L HN 0.072 nan 8.230 nan 0.000 0.463 264 P HA -0.049 nan 4.420 nan 0.000 0.219 264 P C 0.156 177.451 177.300 -0.010 0.000 1.150 264 P CA 0.792 63.889 63.100 -0.006 0.000 0.814 264 P CB 0.175 31.889 31.700 0.024 0.000 0.787 265 T N -4.548 110.002 114.554 -0.008 0.000 2.907 265 T HA 0.601 4.950 4.350 -0.002 0.000 0.292 265 T C -0.429 174.237 174.700 -0.058 0.000 1.043 265 T CA -0.630 61.447 62.100 -0.039 0.000 1.003 265 T CB 1.602 70.454 68.868 -0.025 0.000 1.084 265 T HN -0.323 nan 8.240 nan 0.000 0.483 266 T N 2.035 116.503 114.554 -0.142 0.000 2.856 266 T HA 0.489 4.838 4.350 -0.002 0.000 0.283 266 T C -0.888 173.657 174.700 -0.259 0.000 1.008 266 T CA -0.692 61.364 62.100 -0.073 0.000 0.997 266 T CB 0.662 69.502 68.868 -0.047 0.000 0.992 266 T HN 0.671 nan 8.240 nan 0.000 0.454 267 H N 2.305 121.323 119.070 -0.086 0.000 2.547 267 H HA 0.523 5.078 4.556 -0.002 0.000 0.342 267 H C -0.949 174.333 175.328 -0.076 0.000 1.048 267 H CA -0.610 55.381 56.048 -0.095 0.000 1.204 267 H CB 1.544 31.334 29.762 0.047 0.000 1.493 267 H HN 0.318 nan 8.280 nan 0.000 0.511 268 I N 2.014 122.542 120.570 -0.069 0.000 2.545 268 I HA 0.496 4.665 4.170 -0.002 0.000 0.292 268 I C -0.268 175.872 176.117 0.039 0.000 1.040 268 I CA -0.571 60.720 61.300 -0.014 0.000 1.068 268 I CB 2.134 40.119 38.000 -0.025 0.000 1.251 268 I HN 0.612 nan 8.210 nan 0.000 0.424 269 A N 6.762 129.630 122.820 0.080 0.000 2.343 269 A HA 0.905 5.224 4.320 -0.002 0.000 0.308 269 A C -0.868 176.855 177.584 0.231 0.000 1.092 269 A CA -0.406 51.737 52.037 0.177 0.000 0.751 269 A CB 0.766 19.718 19.000 -0.081 0.000 1.203 269 A HN 0.642 nan 8.150 nan 0.000 0.452 270 I N 2.127 122.923 120.570 0.376 0.000 2.389 270 I HA 0.625 4.794 4.170 -0.002 0.000 0.288 270 I C 0.351 176.768 176.117 0.501 0.000 0.999 270 I CA -0.288 61.231 61.300 0.365 0.000 1.129 270 I CB 1.916 40.106 38.000 0.316 0.000 1.288 270 I HN 0.753 nan 8.210 nan 0.000 0.444 271 A N 6.740 129.828 122.820 0.448 0.000 2.430 271 A HA 0.991 5.310 4.320 -0.002 0.000 0.300 271 A C -1.310 176.506 177.584 0.387 0.000 1.124 271 A CA -0.485 51.832 52.037 0.467 0.000 0.766 271 A CB 1.739 21.084 19.000 0.575 0.000 1.328 271 A HN 0.561 nan 8.150 nan 0.000 0.424 272 L N -0.189 121.162 121.223 0.215 0.000 2.376 272 L HA 0.477 4.816 4.340 -0.002 0.000 0.258 272 L C 0.079 176.715 176.870 -0.390 0.000 1.013 272 L CA -0.496 54.197 54.840 -0.244 0.000 0.822 272 L CB 2.026 43.885 42.059 -0.333 0.000 1.388 272 L HN 0.902 nan 8.230 nan 0.000 0.413 273 E N 0.190 119.706 120.200 -1.141 0.000 2.480 273 E HA 0.303 4.652 4.350 -0.002 0.000 0.258 273 E C 0.232 176.703 176.600 -0.215 0.000 0.984 273 E CA 0.553 56.627 56.400 -0.544 0.000 0.930 273 E CB 0.672 30.026 29.700 -0.578 0.000 0.936 273 E HN 0.653 nan 8.360 nan 0.000 0.466 274 G N 3.233 112.065 108.800 0.054 0.000 3.182 274 G HA2 0.379 4.338 3.960 -0.002 0.000 0.167 274 G HA3 0.379 4.338 3.960 -0.002 0.000 0.167 274 G C -0.728 174.254 174.900 0.137 0.000 1.537 274 G CA -0.303 44.876 45.100 0.132 0.000 1.046 274 G HN 0.520 nan 8.290 nan 0.000 0.580 275 V N -0.224 119.792 119.914 0.170 0.000 2.962 275 V HA 0.609 4.728 4.120 -0.002 0.000 0.313 275 V C 0.130 176.268 176.094 0.073 0.000 1.099 275 V CA -0.344 62.050 62.300 0.157 0.000 0.971 275 V CB 2.168 34.120 31.823 0.215 0.000 1.028 275 V HN 1.051 nan 8.190 nan 0.000 0.430 276 S N 2.649 118.389 115.700 0.066 0.000 2.693 276 S HA 0.302 4.771 4.470 -0.002 0.000 0.276 276 S C 0.573 175.126 174.600 -0.078 0.000 1.192 276 S CA -0.324 57.857 58.200 -0.032 0.000 0.994 276 S CB 0.749 63.989 63.200 0.066 0.000 1.012 276 S HN 0.732 nan 8.310 nan 0.000 0.550 277 W N 0.959 122.205 121.300 -0.091 0.000 2.308 277 W HA -0.156 4.503 4.660 -0.001 0.000 0.301 277 W C 2.600 178.872 176.519 -0.410 0.000 1.220 277 W CA 1.287 58.407 57.345 -0.376 0.000 1.240 277 W CB -0.367 28.952 29.460 -0.235 0.000 1.142 277 W HN 0.881 nan 8.180 nan 0.000 0.521 278 S N -0.936 114.802 115.700 0.063 0.000 2.556 278 S HA 0.485 4.954 4.470 -0.002 0.000 0.216 278 S C 0.862 175.497 174.600 0.058 0.000 0.970 278 S CA -0.103 58.120 58.200 0.038 0.000 0.912 278 S CB -0.473 62.769 63.200 0.069 0.000 0.790 278 S HN 0.131 nan 8.310 nan 0.000 0.504 279 A N 3.186 126.051 122.820 0.076 0.000 2.565 279 A HA 0.370 4.689 4.320 -0.002 0.000 0.237 279 A C -0.942 176.724 177.584 0.136 0.000 1.053 279 A CA -0.906 51.199 52.037 0.114 0.000 0.755 279 A CB -0.151 18.937 19.000 0.147 0.000 0.980 279 A HN 0.279 nan 8.150 nan 0.000 0.506 280 P HA -0.120 nan 4.420 nan 0.000 0.218 280 P C 0.438 177.835 177.300 0.161 0.000 1.149 280 P CA 1.549 64.730 63.100 0.137 0.000 0.817 280 P CB 0.073 31.828 31.700 0.093 0.000 0.785 281 D N -2.430 118.061 120.400 0.152 0.000 2.342 281 D HA -0.078 4.561 4.640 -0.002 0.000 0.221 281 D C 1.522 177.835 176.300 0.021 0.000 1.101 281 D CA -0.481 53.596 54.000 0.129 0.000 0.837 281 D CB -1.037 39.917 40.800 0.258 0.000 0.938 281 D HN 0.156 nan 8.370 nan 0.000 0.508 282 Y N 1.411 121.653 120.300 -0.097 0.000 2.081 282 Y HA -0.270 4.279 4.550 -0.002 0.000 0.280 282 Y C 1.423 177.085 175.900 -0.396 0.000 1.163 282 Y CA 1.814 59.740 58.100 -0.291 0.000 1.135 282 Y CB -0.520 37.665 38.460 -0.459 0.000 0.970 282 Y HN -0.117 nan 8.280 nan 0.000 0.498 283 F N -1.092 118.771 119.950 -0.145 0.000 2.234 283 F HA -0.150 4.376 4.527 -0.002 0.000 0.299 283 F C 2.405 178.018 175.800 -0.312 0.000 1.087 283 F CA 1.270 59.119 58.000 -0.253 0.000 1.340 283 F CB -1.068 37.900 39.000 -0.054 0.000 1.031 283 F HN -0.105 nan 8.300 nan 0.000 0.500 284 V N 0.017 119.839 119.914 -0.154 0.000 2.407 284 V HA -0.292 3.827 4.120 -0.002 0.000 0.248 284 V C 2.580 178.253 176.094 -0.701 0.000 1.055 284 V CA 1.724 63.837 62.300 -0.312 0.000 1.049 284 V CB -1.302 30.374 31.823 -0.246 0.000 0.662 284 V HN 0.362 nan 8.190 nan 0.000 0.455 285 A N -0.352 121.888 122.820 -0.966 0.000 1.930 285 A HA -0.115 4.205 4.320 -0.002 0.000 0.217 285 A C 2.203 179.452 177.584 -0.559 0.000 1.175 285 A CA 1.553 52.790 52.037 -1.334 0.000 0.627 285 A CB -0.449 18.055 19.000 -0.826 0.000 0.815 285 A HN 0.497 nan 8.150 nan 0.000 0.443 286 L N -0.976 119.968 121.223 -0.466 0.000 2.141 286 L HA -0.150 4.189 4.340 -0.002 0.000 0.209 286 L C 3.079 179.845 176.870 -0.172 0.000 1.094 286 L CA 0.902 55.568 54.840 -0.290 0.000 0.763 286 L CB -0.584 41.270 42.059 -0.341 0.000 0.908 286 L HN 0.460 nan 8.230 nan 0.000 0.437 287 A N -0.103 122.602 122.820 -0.191 0.000 1.902 287 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 287 A C 2.343 179.883 177.584 -0.073 0.000 1.181 287 A CA 2.309 54.279 52.037 -0.113 0.000 0.623 287 A CB -0.837 18.095 19.000 -0.114 0.000 0.818 287 A HN 0.372 nan 8.150 nan 0.000 0.443 288 T N -0.428 114.051 114.554 -0.126 0.000 2.821 288 T HA -0.174 4.175 4.350 -0.002 0.000 0.267 288 T C 2.050 176.886 174.700 0.226 0.000 1.046 288 T CA 1.454 63.575 62.100 0.034 0.000 1.139 288 T CB -0.251 68.564 68.868 -0.089 0.000 0.871 288 T HN 0.648 nan 8.240 nan 0.000 0.454 289 Q N 0.879 120.791 119.800 0.186 0.000 2.061 289 Q HA -0.131 4.208 4.340 -0.002 0.000 0.204 289 Q C 2.477 178.474 176.000 -0.005 0.000 0.984 289 Q CA 1.629 57.411 55.803 -0.034 0.000 0.846 289 Q CB -0.318 28.275 28.738 -0.241 0.000 0.902 289 Q HN 0.546 nan 8.270 nan 0.000 0.421 290 A N 0.544 123.367 122.820 0.004 0.000 2.015 290 A HA -0.115 4.204 4.320 -0.002 0.000 0.219 290 A C 1.943 179.562 177.584 0.058 0.000 1.163 290 A CA 0.925 52.976 52.037 0.023 0.000 0.646 290 A CB -0.490 18.512 19.000 0.004 0.000 0.806 290 A HN 0.499 nan 8.150 nan 0.000 0.448 291 I N -0.645 119.971 120.570 0.077 0.000 2.439 291 I HA -0.169 4.000 4.170 -0.002 0.000 0.251 291 I C 2.121 178.314 176.117 0.127 0.000 1.139 291 I CA 0.839 62.195 61.300 0.094 0.000 1.438 291 I CB 0.028 38.087 38.000 0.099 0.000 1.085 291 I HN 0.172 nan 8.210 nan 0.000 0.427 292 V N 0.335 120.345 119.914 0.161 0.000 2.446 292 V HA 0.101 4.220 4.120 -0.002 0.000 0.244 292 V C 1.514 177.725 176.094 0.194 0.000 1.039 292 V CA 1.048 63.455 62.300 0.177 0.000 1.045 292 V CB -1.214 30.748 31.823 0.232 0.000 0.681 292 V HN 0.655 nan 8.190 nan 0.000 0.459 293 G N 1.048 109.945 108.800 0.161 0.000 2.575 293 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.267 293 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.267 293 G C -0.282 174.792 174.900 0.290 0.000 1.264 293 G CA 0.291 45.497 45.100 0.177 0.000 0.935 293 G HN 0.490 nan 8.290 nan 0.000 0.568 294 N N -1.342 117.483 118.700 0.208 0.000 2.653 294 N HA 0.732 5.471 4.740 -0.002 0.000 0.294 294 N C -1.204 174.212 175.510 -0.157 0.000 1.305 294 N CA -0.001 53.106 53.050 0.096 0.000 0.827 294 N CB 1.992 40.510 38.487 0.052 0.000 1.415 294 N HN 0.992 nan 8.380 nan 0.000 0.546 295 W N 0.356 121.203 121.300 -0.755 0.000 3.707 295 W HA 0.295 4.954 4.660 -0.002 0.000 0.294 295 W C -2.181 174.053 176.519 -0.476 0.000 1.248 295 W CA -0.423 56.502 57.345 -0.700 0.000 1.217 295 W CB 1.094 29.895 29.460 -1.098 0.000 1.306 295 W HN 0.287 nan 8.180 nan 0.000 0.532 296 D N 4.832 124.586 120.400 -1.077 0.000 2.649 296 D HA 0.238 4.877 4.640 -0.002 0.000 0.249 296 D C 0.880 176.157 176.300 -1.705 0.000 1.112 296 D CA -0.465 52.891 54.000 -1.074 0.000 0.850 296 D CB 2.227 42.709 40.800 -0.530 0.000 1.399 296 D HN 0.725 nan 8.370 nan 0.000 0.503 297 R N 2.665 122.227 120.500 -1.564 0.000 2.139 297 R HA -0.196 4.143 4.340 -0.002 0.000 0.243 297 R C 1.470 177.474 176.300 -0.492 0.000 1.145 297 R CA 2.114 57.591 56.100 -1.038 0.000 0.976 297 R CB 0.075 30.144 30.300 -0.386 0.000 0.866 297 R HN 0.471 nan 8.270 nan 0.000 0.449 298 A N 0.404 122.981 122.820 -0.405 0.000 1.887 298 A HA 0.045 4.364 4.320 -0.002 0.000 0.212 298 A C 1.952 179.405 177.584 -0.218 0.000 1.198 298 A CA 0.454 52.353 52.037 -0.229 0.000 0.628 298 A CB -0.001 18.901 19.000 -0.163 0.000 0.847 298 A HN 0.208 nan 8.150 nan 0.000 0.449 299 I N -1.016 119.390 120.570 -0.273 0.000 2.480 299 I HA 0.158 4.327 4.170 -0.002 0.000 0.251 299 I C 1.668 177.668 176.117 -0.196 0.000 1.124 299 I CA 1.589 62.768 61.300 -0.202 0.000 1.444 299 I CB -1.810 36.081 38.000 -0.181 0.000 1.098 299 I HN 0.524 nan 8.210 nan 0.000 0.428 300 G N 1.252 109.849 108.800 -0.338 0.000 2.464 300 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.216 300 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.216 300 G C 0.636 175.458 174.900 -0.129 0.000 1.186 300 G CA 0.453 45.447 45.100 -0.176 0.000 1.010 300 G HN 0.252 nan 8.290 nan 0.000 0.585 301 T N -2.071 112.510 114.554 0.046 0.000 3.015 301 T HA 0.469 4.818 4.350 -0.002 0.000 0.250 301 T C 2.353 177.065 174.700 0.020 0.000 1.057 301 T CA 1.681 63.819 62.100 0.065 0.000 1.066 301 T CB 0.470 69.420 68.868 0.137 0.000 0.959 301 T HN 2.812 nan 8.240 nan 0.000 0.488 302 G N 1.043 109.847 108.800 0.006 0.000 2.160 302 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.244 302 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.244 302 G C 0.023 174.935 174.900 0.020 0.000 1.022 302 G CA 0.226 45.328 45.100 0.002 0.000 0.741 302 G HN 0.804 nan 8.290 nan 0.000 0.508 303 T N -0.657 113.918 114.554 0.034 0.000 2.909 303 T HA 0.414 4.763 4.350 -0.002 0.000 0.299 303 T C 1.057 175.780 174.700 0.038 0.000 1.073 303 T CA -0.081 62.043 62.100 0.039 0.000 0.999 303 T CB 1.707 70.607 68.868 0.054 0.000 1.098 303 T HN 0.149 nan 8.240 nan 0.000 0.477 304 N N 1.046 119.765 118.700 0.033 0.000 2.244 304 N HA -0.060 4.679 4.740 -0.002 0.000 0.183 304 N C -0.126 175.406 175.510 0.036 0.000 1.016 304 N CA 0.620 53.688 53.050 0.030 0.000 0.866 304 N CB 0.273 38.775 38.487 0.025 0.000 0.980 304 N HN 0.379 nan 8.380 nan 0.000 0.430 305 S N 1.665 117.389 115.700 0.040 0.000 2.733 305 S HA 0.444 4.913 4.470 -0.002 0.000 0.307 305 S C -2.583 172.050 174.600 0.055 0.000 1.127 305 S CA -0.957 57.269 58.200 0.043 0.000 1.097 305 S CB 2.169 65.390 63.200 0.035 0.000 1.003 305 S HN 0.148 nan 8.310 nan 0.000 0.477 306 P HA 0.256 nan 4.420 nan 0.000 0.275 306 P C -0.073 177.263 177.300 0.059 0.000 1.228 306 P CA -0.463 62.685 63.100 0.080 0.000 0.786 306 P CB 0.564 32.322 31.700 0.097 0.000 0.927 307 S N 2.432 118.172 115.700 0.067 0.000 2.614 307 S HA 0.242 4.711 4.470 -0.002 0.000 0.265 307 S C -1.693 172.914 174.600 0.011 0.000 1.303 307 S CA -0.852 57.376 58.200 0.047 0.000 1.000 307 S CB 0.047 63.287 63.200 0.067 0.000 0.935 307 S HN 0.221 nan 8.310 nan 0.000 0.551 308 P HA -0.082 nan 4.420 nan 0.000 0.218 308 P C 1.559 178.816 177.300 -0.072 0.000 1.148 308 P CA 0.492 63.573 63.100 -0.032 0.000 0.822 308 P CB -0.037 31.647 31.700 -0.026 0.000 0.784 309 L N -0.210 120.966 121.223 -0.080 0.000 2.027 309 L HA -0.041 4.298 4.340 -0.002 0.000 0.206 309 L C 2.228 178.999 176.870 -0.166 0.000 1.074 309 L CA 2.124 56.871 54.840 -0.154 0.000 0.745 309 L CB -1.573 40.359 42.059 -0.211 0.000 0.898 309 L HN -0.114 nan 8.230 nan 0.000 0.433 310 A N -0.904 121.877 122.820 -0.064 0.000 1.940 310 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 310 A C 2.270 179.659 177.584 -0.325 0.000 1.176 310 A CA 2.063 53.972 52.037 -0.212 0.000 0.631 310 A CB -1.167 17.849 19.000 0.028 0.000 0.814 310 A HN 0.344 nan 8.150 nan 0.000 0.446 311 V N -0.245 119.584 119.914 -0.141 0.000 2.295 311 V HA -0.242 3.877 4.120 -0.002 0.000 0.246 311 V C 3.076 179.079 176.094 -0.151 0.000 1.049 311 V CA 1.959 64.201 62.300 -0.098 0.000 1.024 311 V CB -1.229 30.569 31.823 -0.043 0.000 0.648 311 V HN 0.622 nan 8.190 nan 0.000 0.447 312 A N 0.013 122.731 122.820 -0.170 0.000 1.908 312 A HA -0.161 4.158 4.320 -0.002 0.000 0.218 312 A C 2.426 179.858 177.584 -0.253 0.000 1.181 312 A CA 2.179 54.114 52.037 -0.171 0.000 0.627 312 A CB -0.844 18.061 19.000 -0.159 0.000 0.818 312 A HN 0.594 nan 8.150 nan 0.000 0.445 313 A N 0.175 122.730 122.820 -0.440 0.000 1.940 313 A HA -0.115 4.204 4.320 -0.002 0.000 0.219 313 A C 2.451 179.680 177.584 -0.593 0.000 1.176 313 A CA 2.405 54.027 52.037 -0.691 0.000 0.631 313 A CB -0.826 17.390 19.000 -1.307 0.000 0.814 313 A HN 1.085 nan 8.150 nan 0.000 0.446 314 S N -1.144 114.309 115.700 -0.412 0.000 2.528 314 S HA 0.091 4.560 4.470 -0.002 0.000 0.219 314 S C 0.863 175.497 174.600 0.057 0.000 0.985 314 S CA -0.091 58.147 58.200 0.063 0.000 0.914 314 S CB -0.205 63.154 63.200 0.264 0.000 0.776 314 S HN 0.649 nan 8.310 nan 0.000 0.526 315 Q N 2.383 122.168 119.800 -0.024 0.000 2.368 315 Q HA 0.224 4.563 4.340 -0.002 0.000 0.237 315 Q C -0.175 175.834 176.000 0.015 0.000 0.987 315 Q CA -0.227 55.577 55.803 0.001 0.000 0.896 315 Q CB 0.260 28.985 28.738 -0.022 0.000 1.241 315 Q HN 0.664 nan 8.270 nan 0.000 0.485 316 N N 0.383 119.095 118.700 0.021 0.000 2.691 316 N HA -0.308 4.431 4.740 -0.002 0.000 0.277 316 N C 0.397 175.932 175.510 0.042 0.000 1.029 316 N CA 0.720 53.785 53.050 0.025 0.000 0.798 316 N CB -1.520 36.974 38.487 0.012 0.000 0.922 316 N HN 1.044 nan 8.380 nan 0.000 0.562 317 G N -0.669 108.167 108.800 0.060 0.000 2.241 317 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.244 317 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.244 317 G C 0.068 175.057 174.900 0.148 0.000 0.998 317 G CA 1.120 46.268 45.100 0.080 0.000 0.621 317 G HN 2.510 nan 8.290 nan 0.000 0.519 318 S N -2.461 113.333 115.700 0.157 0.000 3.054 318 S HA -0.033 4.436 4.470 -0.002 0.000 0.850 318 S C 0.272 174.982 174.600 0.183 0.000 0.982 318 S CA 0.469 58.801 58.200 0.220 0.000 1.324 318 S CB -1.080 62.347 63.200 0.379 0.000 0.940 318 S HN 1.369 nan 8.310 nan 0.000 0.242 319 L N 1.341 122.540 121.223 -0.039 0.000 2.693 319 L HA 0.714 5.053 4.340 -0.002 0.000 0.235 319 L C 1.020 177.500 176.870 -0.650 0.000 1.127 319 L CA 0.578 55.314 54.840 -0.173 0.000 0.914 319 L CB 0.023 41.981 42.059 -0.168 0.000 1.193 319 L HN 1.187 nan 8.230 nan 0.000 0.502 320 A N -0.929 121.439 122.820 -0.754 0.000 2.515 320 A HA 0.387 4.706 4.320 -0.002 0.000 0.292 320 A C -0.490 177.060 177.584 -0.057 0.000 1.065 320 A CA -0.553 51.047 52.037 -0.729 0.000 0.641 320 A CB 0.523 19.398 19.000 -0.208 0.000 1.306 320 A HN -0.104 nan 8.150 nan 0.000 0.441 321 N N 0.115 118.827 118.700 0.020 0.000 2.336 321 N HA 0.140 4.879 4.740 -0.002 0.000 0.177 321 N C 0.438 175.912 175.510 -0.060 0.000 1.018 321 N CA 1.594 54.665 53.050 0.036 0.000 0.878 321 N CB 0.119 38.607 38.487 0.002 0.000 0.997 321 N HN 1.164 nan 8.380 nan 0.000 0.433 322 S N -1.201 114.525 115.700 0.044 0.000 2.595 322 S HA 0.516 4.985 4.470 -0.002 0.000 0.270 322 S C -1.748 172.951 174.600 0.166 0.000 1.145 322 S CA -1.064 57.160 58.200 0.039 0.000 0.825 322 S CB 1.128 64.268 63.200 -0.100 0.000 1.107 322 S HN 0.219 nan 8.310 nan 0.000 0.461 323 Y N -0.421 120.006 120.300 0.212 0.000 2.534 323 Y HA 0.850 5.399 4.550 -0.002 0.000 0.345 323 Y C -0.969 175.040 175.900 0.182 0.000 1.031 323 Y CA -1.490 56.688 58.100 0.130 0.000 1.022 323 Y CB 1.630 40.142 38.460 0.086 0.000 1.292 323 Y HN 1.038 nan 8.280 nan 0.000 0.459 324 M N 3.562 123.453 119.600 0.485 0.000 2.224 324 M HA 0.570 5.049 4.480 -0.002 0.000 0.281 324 M C -1.676 174.878 176.300 0.423 0.000 1.025 324 M CA -0.358 55.195 55.300 0.421 0.000 0.954 324 M CB 1.915 34.764 32.600 0.415 0.000 1.639 324 M HN 0.823 nan 8.290 nan 0.000 0.461 325 S N 4.775 120.640 115.700 0.274 0.000 2.565 325 S HA 0.645 5.114 4.470 -0.002 0.000 0.276 325 S C -0.777 173.848 174.600 0.041 0.000 1.326 325 S CA -0.370 57.860 58.200 0.051 0.000 1.045 325 S CB 0.327 63.478 63.200 -0.081 0.000 0.918 325 S HN 0.530 nan 8.310 nan 0.000 0.505 326 F N -0.289 119.579 119.950 -0.137 0.000 2.629 326 F HA 0.867 5.393 4.527 -0.002 0.000 0.316 326 F C -0.463 175.177 175.800 -0.267 0.000 1.081 326 F CA -1.052 56.867 58.000 -0.135 0.000 0.954 326 F CB 1.502 40.499 39.000 -0.005 0.000 1.337 326 F HN 0.425 nan 8.300 nan 0.000 0.474 327 S N 0.751 116.453 115.700 0.003 0.000 2.614 327 S HA 0.699 5.168 4.470 -0.002 0.000 0.275 327 S C -1.553 173.082 174.600 0.059 0.000 1.161 327 S CA -0.285 57.890 58.200 -0.042 0.000 0.969 327 S CB 1.463 64.576 63.200 -0.144 0.000 1.059 327 S HN 0.914 nan 8.310 nan 0.000 0.482 328 T N 3.563 118.164 114.554 0.078 0.000 2.841 328 T HA 0.675 5.024 4.350 -0.002 0.000 0.283 328 T C -0.778 173.686 174.700 -0.393 0.000 1.000 328 T CA -0.518 61.493 62.100 -0.147 0.000 0.977 328 T CB 1.706 70.525 68.868 -0.081 0.000 0.979 328 T HN 0.497 nan 8.240 nan 0.000 0.446 329 S N 1.387 116.612 115.700 -0.791 0.000 2.566 329 S HA 0.818 5.287 4.470 -0.002 0.000 0.298 329 S C -1.529 172.232 174.600 -1.398 0.000 1.083 329 S CA -0.655 56.886 58.200 -1.097 0.000 0.978 329 S CB 0.908 63.261 63.200 -1.411 0.000 1.073 329 S HN 0.583 nan 8.310 nan 0.000 0.491 330 Y N -0.469 119.525 120.300 -0.510 0.000 2.638 330 Y HA 0.586 5.135 4.550 -0.002 0.000 0.339 330 Y C 1.057 176.976 175.900 0.032 0.000 1.084 330 Y CA -1.020 57.026 58.100 -0.090 0.000 1.068 330 Y CB 0.676 39.159 38.460 0.039 0.000 1.294 330 Y HN 0.680 nan 8.280 nan 0.000 0.480 331 A N 0.142 123.273 122.820 0.518 0.000 1.978 331 A HA -0.180 4.139 4.320 -0.002 0.000 0.220 331 A C 0.874 178.590 177.584 0.221 0.000 1.170 331 A CA 2.439 54.713 52.037 0.394 0.000 0.636 331 A CB -0.687 18.486 19.000 0.288 0.000 0.810 331 A HN 0.785 nan 8.150 nan 0.000 0.448 332 D N -2.867 117.645 120.400 0.187 0.000 2.540 332 D HA 0.385 5.024 4.640 -0.002 0.000 0.229 332 D C 0.191 176.580 176.300 0.147 0.000 1.250 332 D CA 0.541 54.621 54.000 0.134 0.000 0.817 332 D CB 0.005 40.862 40.800 0.095 0.000 1.060 332 D HN 0.179 nan 8.370 nan 0.000 0.508 333 S N -1.693 114.123 115.700 0.194 0.000 2.655 333 S HA 0.752 5.221 4.470 -0.002 0.000 0.266 333 S C -1.358 173.399 174.600 0.263 0.000 1.149 333 S CA -0.242 58.108 58.200 0.251 0.000 0.818 333 S CB 1.227 64.608 63.200 0.301 0.000 1.130 333 S HN 0.477 nan 8.310 nan 0.000 0.476 334 G N 0.475 109.457 108.800 0.305 0.000 2.646 334 G HA2 0.622 4.581 3.960 -0.002 0.000 0.291 334 G HA3 0.622 4.581 3.960 -0.002 0.000 0.291 334 G C -2.331 172.755 174.900 0.310 0.000 1.445 334 G CA -0.597 44.629 45.100 0.209 0.000 0.814 334 G HN 0.745 nan 8.290 nan 0.000 0.495 335 L N -0.045 121.349 121.223 0.284 0.000 2.385 335 L HA 0.674 5.013 4.340 -0.002 0.000 0.273 335 L C -1.377 175.714 176.870 0.369 0.000 0.990 335 L CA -0.633 54.439 54.840 0.387 0.000 0.821 335 L CB 2.745 45.073 42.059 0.449 0.000 1.279 335 L HN 0.687 nan 8.230 nan 0.000 0.412 336 W N 3.233 124.544 121.300 0.019 0.000 2.883 336 W HA 0.710 5.369 4.660 -0.002 0.000 0.335 336 W C -0.128 176.107 176.519 -0.472 0.000 1.083 336 W CA 0.027 57.221 57.345 -0.251 0.000 1.233 336 W CB 2.101 31.511 29.460 -0.084 0.000 1.412 336 W HN 0.622 nan 8.180 nan 0.000 0.490 337 G N 3.216 111.330 108.800 -1.143 0.000 2.393 337 G HA2 0.415 4.374 3.960 -0.002 0.000 0.264 337 G HA3 0.415 4.374 3.960 -0.002 0.000 0.264 337 G C -2.095 172.489 174.900 -0.527 0.000 1.221 337 G CA -1.003 43.728 45.100 -0.615 0.000 0.912 337 G HN 0.513 nan 8.290 nan 0.000 0.483 338 M N -0.028 119.727 119.600 0.259 0.000 2.535 338 M HA 0.799 5.278 4.480 -0.002 0.000 0.314 338 M C -1.941 174.756 176.300 0.660 0.000 1.153 338 M CA -1.201 54.327 55.300 0.380 0.000 0.924 338 M CB 1.984 34.680 32.600 0.160 0.000 1.710 338 M HN 0.673 nan 8.290 nan 0.000 0.451 339 Y N 5.002 125.587 120.300 0.473 0.000 2.331 339 Y HA 0.776 5.325 4.550 -0.002 0.000 0.334 339 Y C -1.716 174.320 175.900 0.228 0.000 0.960 339 Y CA -1.247 57.047 58.100 0.324 0.000 1.130 339 Y CB 0.941 39.630 38.460 0.381 0.000 1.164 339 Y HN 0.696 nan 8.280 nan 0.000 0.458 340 I N 6.267 126.598 120.570 -0.397 0.000 2.603 340 I HA 0.603 4.772 4.170 -0.002 0.000 0.300 340 I C -1.085 174.678 176.117 -0.591 0.000 1.017 340 I CA -1.302 59.791 61.300 -0.345 0.000 1.098 340 I CB 2.075 39.982 38.000 -0.156 0.000 1.279 340 I HN 0.303 nan 8.210 nan 0.000 0.437 341 V N 3.309 122.982 119.914 -0.402 0.000 2.483 341 V HA 0.524 4.643 4.120 -0.002 0.000 0.297 341 V C -0.064 175.884 176.094 -0.243 0.000 1.027 341 V CA -0.393 61.639 62.300 -0.446 0.000 0.855 341 V CB 1.936 33.534 31.823 -0.376 0.000 0.995 341 V HN 0.939 nan 8.190 nan 0.000 0.424 342 T N -0.141 114.283 114.554 -0.216 0.000 2.930 342 T HA 0.492 4.841 4.350 -0.002 0.000 0.290 342 T C -0.760 173.987 174.700 0.077 0.000 1.052 342 T CA -0.745 61.344 62.100 -0.019 0.000 1.017 342 T CB 2.121 70.990 68.868 0.002 0.000 1.137 342 T HN 0.529 nan 8.240 nan 0.000 0.511 343 D N 0.696 121.299 120.400 0.340 0.000 2.317 343 D HA 0.186 4.825 4.640 -0.002 0.000 0.252 343 D C 0.974 177.282 176.300 0.014 0.000 1.174 343 D CA -0.131 53.916 54.000 0.079 0.000 0.866 343 D CB 1.293 42.037 40.800 -0.093 0.000 1.127 343 D HN 0.542 nan 8.370 nan 0.000 0.467 344 S N 3.492 119.181 115.700 -0.018 0.000 2.440 344 S HA -0.122 4.347 4.470 -0.002 0.000 0.238 344 S C 1.247 175.823 174.600 -0.041 0.000 1.010 344 S CA 0.771 58.955 58.200 -0.028 0.000 0.972 344 S CB 0.081 63.261 63.200 -0.033 0.000 0.774 344 S HN 0.581 nan 8.310 nan 0.000 0.501 345 N N -0.099 118.565 118.700 -0.061 0.000 2.220 345 N HA 0.141 4.880 4.740 -0.002 0.000 0.195 345 N C 1.068 176.514 175.510 -0.107 0.000 1.123 345 N CA 0.306 53.314 53.050 -0.070 0.000 0.874 345 N CB 0.452 38.904 38.487 -0.060 0.000 0.995 345 N HN 0.227 nan 8.380 nan 0.000 0.498 346 E N -0.209 119.881 120.200 -0.183 0.000 2.434 346 E HA 0.171 4.520 4.350 -0.002 0.000 0.207 346 E C -0.462 175.950 176.600 -0.313 0.000 0.929 346 E CA 0.409 56.632 56.400 -0.294 0.000 1.001 346 E CB 0.397 29.824 29.700 -0.454 0.000 1.016 346 E HN 0.371 nan 8.360 nan 0.000 0.502 347 H N -0.313 118.740 119.070 -0.027 0.000 2.472 347 H HA 0.383 4.938 4.556 -0.002 0.000 0.338 347 H C -0.484 174.818 175.328 -0.043 0.000 1.133 347 H CA -0.935 55.095 56.048 -0.030 0.000 1.216 347 H CB 1.026 30.771 29.762 -0.027 0.000 1.497 347 H HN -0.143 nan 8.280 nan 0.000 0.500 348 N N 3.018 121.777 118.700 0.099 0.000 2.469 348 N HA -0.000 4.739 4.740 -0.002 0.000 0.239 348 N C 0.674 176.179 175.510 -0.008 0.000 1.053 348 N CA -0.058 53.002 53.050 0.015 0.000 0.937 348 N CB 0.702 39.186 38.487 -0.006 0.000 1.163 348 N HN 0.428 nan 8.380 nan 0.000 0.509 349 V N 4.396 124.295 119.914 -0.025 0.000 2.370 349 V HA -0.276 3.843 4.120 -0.002 0.000 0.252 349 V C 2.523 178.565 176.094 -0.087 0.000 1.068 349 V CA 1.696 63.963 62.300 -0.055 0.000 1.061 349 V CB -0.534 31.259 31.823 -0.050 0.000 0.656 349 V HN 0.684 nan 8.190 nan 0.000 0.455 350 R N -0.461 119.973 120.500 -0.109 0.000 2.103 350 R HA -0.193 4.146 4.340 -0.002 0.000 0.242 350 R C 2.272 178.519 176.300 -0.088 0.000 1.142 350 R CA 1.841 57.852 56.100 -0.149 0.000 0.960 350 R CB -0.363 29.829 30.300 -0.181 0.000 0.858 350 R HN 0.485 nan 8.270 nan 0.000 0.439 351 L N -0.107 121.075 121.223 -0.067 0.000 2.046 351 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 351 L C 2.478 179.291 176.870 -0.095 0.000 1.077 351 L CA 0.863 55.667 54.840 -0.060 0.000 0.747 351 L CB -0.495 41.538 42.059 -0.044 0.000 0.896 351 L HN 0.256 nan 8.230 nan 0.000 0.432 352 I N -0.570 119.929 120.570 -0.119 0.000 2.353 352 I HA -0.150 4.019 4.170 -0.002 0.000 0.248 352 I C 2.224 178.231 176.117 -0.183 0.000 1.119 352 I CA 1.214 62.414 61.300 -0.166 0.000 1.417 352 I CB -0.078 37.818 38.000 -0.174 0.000 1.078 352 I HN -0.129 nan 8.210 nan 0.000 0.421 353 V N 1.328 121.158 119.914 -0.139 0.000 2.295 353 V HA -0.328 3.791 4.120 -0.002 0.000 0.246 353 V C 2.212 178.231 176.094 -0.124 0.000 1.049 353 V CA 2.514 64.734 62.300 -0.134 0.000 1.024 353 V CB -1.248 30.536 31.823 -0.065 0.000 0.648 353 V HN 0.514 nan 8.190 nan 0.000 0.447 354 N N -0.316 118.350 118.700 -0.058 0.000 2.094 354 N HA -0.211 4.528 4.740 -0.002 0.000 0.191 354 N C 1.853 177.291 175.510 -0.121 0.000 1.023 354 N CA 1.377 54.407 53.050 -0.034 0.000 0.857 354 N CB -0.127 38.363 38.487 0.005 0.000 1.013 354 N HN 0.455 nan 8.380 nan 0.000 0.426 355 E N 0.936 121.035 120.200 -0.168 0.000 2.110 355 E HA -0.114 4.235 4.350 -0.002 0.000 0.193 355 E C 2.091 178.508 176.600 -0.306 0.000 0.988 355 E CA 0.672 56.945 56.400 -0.211 0.000 0.804 355 E CB -0.191 29.372 29.700 -0.228 0.000 0.745 355 E HN 0.494 nan 8.360 nan 0.000 0.458 356 I N 0.863 121.185 120.570 -0.413 0.000 2.179 356 I HA -0.272 3.897 4.170 -0.002 0.000 0.242 356 I C 2.429 178.120 176.117 -0.711 0.000 1.088 356 I CA 0.936 61.847 61.300 -0.649 0.000 1.357 356 I CB -0.300 37.261 38.000 -0.732 0.000 1.051 356 I HN 0.055 nan 8.210 nan 0.000 0.409 357 L N 0.526 121.476 121.223 -0.454 0.000 2.141 357 L HA -0.201 4.138 4.340 -0.002 0.000 0.209 357 L C 2.608 179.415 176.870 -0.105 0.000 1.094 357 L CA 1.243 55.940 54.840 -0.238 0.000 0.763 357 L CB -0.603 41.408 42.059 -0.080 0.000 0.908 357 L HN 0.253 nan 8.230 nan 0.000 0.437 358 K N 0.599 120.920 120.400 -0.131 0.000 2.057 358 K HA -0.261 4.058 4.320 -0.002 0.000 0.207 358 K C 2.054 178.626 176.600 -0.047 0.000 1.049 358 K CA 1.697 57.941 56.287 -0.072 0.000 0.931 358 K CB 0.110 32.558 32.500 -0.085 0.000 0.714 358 K HN 0.091 nan 8.250 nan 0.000 0.440 359 E N -0.068 120.064 120.200 -0.114 0.000 2.072 359 E HA -0.177 4.172 4.350 -0.002 0.000 0.191 359 E C 1.571 178.256 176.600 0.143 0.000 0.985 359 E CA 1.496 57.869 56.400 -0.046 0.000 0.801 359 E CB -0.221 29.387 29.700 -0.152 0.000 0.750 359 E HN 0.372 nan 8.360 nan 0.000 0.452 360 W N 1.198 122.512 121.300 0.024 0.000 2.363 360 W HA -0.047 4.612 4.660 -0.002 0.000 0.296 360 W C 1.930 178.462 176.519 0.023 0.000 1.212 360 W CA 1.061 58.443 57.345 0.061 0.000 1.260 360 W CB -0.635 28.873 29.460 0.080 0.000 1.131 360 W HN 0.200 nan 8.180 nan 0.000 0.530 361 K N -0.088 120.441 120.400 0.215 0.000 2.097 361 K HA -0.144 4.175 4.320 -0.002 0.000 0.205 361 K C 2.091 178.741 176.600 0.084 0.000 1.050 361 K CA 1.181 57.536 56.287 0.113 0.000 0.938 361 K CB -0.350 32.188 32.500 0.062 0.000 0.718 361 K HN -0.003 nan 8.250 nan 0.000 0.442 362 R N 1.477 122.026 120.500 0.082 0.000 2.083 362 R HA -0.143 4.196 4.340 -0.002 0.000 0.237 362 R C 2.157 178.502 176.300 0.075 0.000 1.137 362 R CA 1.492 57.628 56.100 0.061 0.000 0.951 362 R CB -0.260 30.070 30.300 0.051 0.000 0.851 362 R HN 0.137 nan 8.270 nan 0.000 0.434 363 I N 0.751 121.389 120.570 0.113 0.000 2.179 363 I HA -0.288 3.881 4.170 -0.002 0.000 0.242 363 I C 2.337 178.499 176.117 0.075 0.000 1.088 363 I CA 1.479 62.844 61.300 0.108 0.000 1.357 363 I CB -0.340 37.756 38.000 0.159 0.000 1.051 363 I HN 0.220 nan 8.210 nan 0.000 0.409 364 K N 0.671 121.113 120.400 0.069 0.000 2.152 364 K HA -0.154 4.165 4.320 -0.002 0.000 0.206 364 K C 1.977 178.591 176.600 0.023 0.000 1.048 364 K CA 1.801 58.106 56.287 0.030 0.000 0.933 364 K CB -0.170 32.339 32.500 0.014 0.000 0.721 364 K HN 0.391 nan 8.250 nan 0.000 0.447 365 S N -0.835 114.883 115.700 0.030 0.000 2.631 365 S HA 0.110 4.579 4.470 -0.002 0.000 0.217 365 S C 1.270 175.882 174.600 0.021 0.000 0.958 365 S CA 0.388 58.599 58.200 0.019 0.000 0.920 365 S CB 0.317 63.527 63.200 0.017 0.000 0.776 365 S HN 0.438 nan 8.310 nan 0.000 0.517 366 G N 1.192 110.008 108.800 0.028 0.000 2.189 366 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.267 366 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.267 366 G C 0.318 175.234 174.900 0.027 0.000 0.975 366 G CA 0.407 45.523 45.100 0.027 0.000 0.644 366 G HN 0.517 nan 8.290 nan 0.000 0.537 367 K N 1.029 121.445 120.400 0.028 0.000 3.245 367 K HA 0.430 4.749 4.320 -0.002 0.000 0.285 367 K C 0.912 177.530 176.600 0.030 0.000 1.156 367 K CA 0.260 56.562 56.287 0.025 0.000 1.162 367 K CB -0.761 31.752 32.500 0.021 0.000 1.365 367 K HN 0.759 nan 8.250 nan 0.000 0.316 368 I N -2.808 117.781 120.570 0.032 0.000 2.689 368 I HA 0.503 4.672 4.170 -0.002 0.000 0.299 368 I C 0.078 176.211 176.117 0.027 0.000 1.059 368 I CA -1.140 60.181 61.300 0.035 0.000 1.055 368 I CB 2.219 40.247 38.000 0.045 0.000 1.243 368 I HN 0.004 nan 8.210 nan 0.000 0.425 369 S N 2.237 117.953 115.700 0.025 0.000 2.617 369 S HA 0.238 4.707 4.470 -0.002 0.000 0.269 369 S C 0.438 175.048 174.600 0.018 0.000 1.292 369 S CA -0.353 57.859 58.200 0.020 0.000 1.010 369 S CB 1.433 64.645 63.200 0.019 0.000 0.944 369 S HN 0.717 nan 8.310 nan 0.000 0.536 370 D N 1.590 121.999 120.400 0.014 0.000 2.117 370 D HA -0.051 4.588 4.640 -0.002 0.000 0.197 370 D C 2.219 178.526 176.300 0.011 0.000 0.987 370 D CA 1.795 55.801 54.000 0.011 0.000 0.829 370 D CB -0.855 39.950 40.800 0.009 0.000 0.961 370 D HN 0.716 nan 8.370 nan 0.000 0.460 371 A N 1.529 124.357 122.820 0.013 0.000 1.883 371 A HA -0.236 4.083 4.320 -0.002 0.000 0.217 371 A C 2.058 179.652 177.584 0.017 0.000 1.186 371 A CA 2.041 54.087 52.037 0.015 0.000 0.624 371 A CB -0.667 18.343 19.000 0.016 0.000 0.822 371 A HN 0.466 nan 8.150 nan 0.000 0.444 372 E N -0.390 119.823 120.200 0.022 0.000 2.208 372 E HA -0.071 4.278 4.350 -0.002 0.000 0.193 372 E C 1.689 178.302 176.600 0.022 0.000 0.988 372 E CA 1.203 57.619 56.400 0.027 0.000 0.828 372 E CB -0.492 29.230 29.700 0.036 0.000 0.763 372 E HN 0.294 nan 8.360 nan 0.000 0.478 373 V N 2.062 121.986 119.914 0.017 0.000 2.358 373 V HA -0.265 3.854 4.120 -0.002 0.000 0.246 373 V C 1.859 177.951 176.094 -0.004 0.000 1.047 373 V CA 2.269 64.573 62.300 0.007 0.000 1.035 373 V CB -0.761 31.064 31.823 0.004 0.000 0.658 373 V HN 0.339 nan 8.190 nan 0.000 0.452 374 N N -0.653 118.045 118.700 -0.002 0.000 2.188 374 N HA -0.129 4.610 4.740 -0.002 0.000 0.184 374 N C 2.108 177.614 175.510 -0.007 0.000 1.018 374 N CA 0.674 53.718 53.050 -0.009 0.000 0.858 374 N CB -0.115 38.371 38.487 -0.003 0.000 0.989 374 N HN 0.309 nan 8.380 nan 0.000 0.426 375 R N 0.956 121.459 120.500 0.005 0.000 2.083 375 R HA -0.093 4.246 4.340 -0.002 0.000 0.237 375 R C 2.171 178.475 176.300 0.006 0.000 1.137 375 R CA 1.463 57.569 56.100 0.011 0.000 0.951 375 R CB -0.301 30.012 30.300 0.021 0.000 0.851 375 R HN 0.201 nan 8.270 nan 0.000 0.434 376 A N 1.384 124.208 122.820 0.006 0.000 1.902 376 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 376 A C 1.992 179.564 177.584 -0.021 0.000 1.181 376 A CA 1.507 53.545 52.037 0.000 0.000 0.623 376 A CB -0.303 18.700 19.000 0.005 0.000 0.818 376 A HN 0.286 nan 8.150 nan 0.000 0.443 377 K N -0.316 120.062 120.400 -0.037 0.000 2.097 377 K HA -0.054 4.265 4.320 -0.002 0.000 0.206 377 K C 2.305 178.860 176.600 -0.075 0.000 1.049 377 K CA 1.085 57.329 56.287 -0.071 0.000 0.933 377 K CB -0.334 32.109 32.500 -0.094 0.000 0.717 377 K HN 0.446 nan 8.250 nan 0.000 0.442 378 A N 1.602 124.395 122.820 -0.045 0.000 1.898 378 A HA -0.236 4.083 4.320 -0.002 0.000 0.216 378 A C 2.187 179.766 177.584 -0.009 0.000 1.181 378 A CA 1.438 53.460 52.037 -0.025 0.000 0.620 378 A CB -0.512 18.486 19.000 -0.003 0.000 0.819 378 A HN 0.352 nan 8.150 nan 0.000 0.442 379 Q N -0.986 118.813 119.800 -0.003 0.000 2.050 379 Q HA -0.192 4.147 4.340 -0.002 0.000 0.202 379 Q C 2.013 178.018 176.000 0.007 0.000 0.980 379 Q CA 1.731 57.539 55.803 0.008 0.000 0.840 379 Q CB -0.247 28.499 28.738 0.013 0.000 0.898 379 Q HN 0.511 nan 8.270 nan 0.000 0.424 380 L N 1.229 122.449 121.223 -0.006 0.000 2.012 380 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 380 L C 1.963 178.839 176.870 0.010 0.000 1.073 380 L CA 1.939 56.780 54.840 0.002 0.000 0.748 380 L CB -0.417 41.634 42.059 -0.013 0.000 0.891 380 L HN 0.110 nan 8.230 nan 0.000 0.431 381 K N -0.666 119.715 120.400 -0.031 0.000 2.032 381 K HA -0.148 4.171 4.320 -0.002 0.000 0.209 381 K C 2.067 178.694 176.600 0.045 0.000 1.048 381 K CA 1.447 57.720 56.287 -0.024 0.000 0.927 381 K CB -0.467 31.980 32.500 -0.088 0.000 0.712 381 K HN 0.473 nan 8.250 nan 0.000 0.441 382 A N 1.713 124.558 122.820 0.041 0.000 1.877 382 A HA -0.125 4.194 4.320 -0.002 0.000 0.216 382 A C 2.440 180.054 177.584 0.050 0.000 1.186 382 A CA 1.897 53.964 52.037 0.051 0.000 0.620 382 A CB -0.806 18.217 19.000 0.039 0.000 0.822 382 A HN 0.339 nan 8.150 nan 0.000 0.443 383 A N -0.472 122.375 122.820 0.046 0.000 1.940 383 A HA -0.055 4.264 4.320 -0.002 0.000 0.219 383 A C 2.127 179.752 177.584 0.069 0.000 1.176 383 A CA 1.663 53.730 52.037 0.050 0.000 0.631 383 A CB -0.535 18.492 19.000 0.045 0.000 0.814 383 A HN 0.488 nan 8.150 nan 0.000 0.446 384 L N -1.638 119.638 121.223 0.088 0.000 2.307 384 L HA 0.089 4.428 4.340 -0.002 0.000 0.211 384 L C 2.175 179.106 176.870 0.101 0.000 1.099 384 L CA 0.385 55.296 54.840 0.120 0.000 0.816 384 L CB -0.158 42.007 42.059 0.177 0.000 0.952 384 L HN 0.320 nan 8.230 nan 0.000 0.455 385 L N -1.371 119.906 121.223 0.090 0.000 2.433 385 L HA 0.065 4.404 4.340 -0.002 0.000 0.200 385 L C 2.103 179.012 176.870 0.064 0.000 1.059 385 L CA 0.177 55.069 54.840 0.087 0.000 0.835 385 L CB -0.138 41.995 42.059 0.124 0.000 1.076 385 L HN 0.076 nan 8.230 nan 0.000 0.481 386 L N 0.348 121.608 121.223 0.061 0.000 2.362 386 L HA -0.108 4.231 4.340 -0.002 0.000 0.219 386 L C 2.486 179.375 176.870 0.032 0.000 1.134 386 L CA 1.169 56.034 54.840 0.043 0.000 0.807 386 L CB -0.530 41.554 42.059 0.042 0.000 0.927 386 L HN 0.381 nan 8.230 nan 0.000 0.447 387 S N -0.685 115.037 115.700 0.036 0.000 2.527 387 S HA 0.048 4.517 4.470 -0.002 0.000 0.222 387 S C 1.074 175.686 174.600 0.021 0.000 0.985 387 S CA -0.071 58.145 58.200 0.027 0.000 0.921 387 S CB -0.308 62.910 63.200 0.031 0.000 0.772 387 S HN 0.334 nan 8.310 nan 0.000 0.529 388 L N 2.499 123.737 121.223 0.025 0.000 2.437 388 L HA 0.283 4.622 4.340 -0.002 0.000 0.243 388 L C 1.089 177.964 176.870 0.007 0.000 1.346 388 L CA -0.308 54.541 54.840 0.016 0.000 1.233 388 L CB -0.132 41.940 42.059 0.021 0.000 1.436 388 L HN 0.165 nan 8.230 nan 0.000 0.416 389 D N 0.894 121.297 120.400 0.004 0.000 2.394 389 D HA 0.060 4.699 4.640 -0.002 0.000 0.237 389 D C 1.139 177.435 176.300 -0.007 0.000 1.028 389 D CA 0.761 54.760 54.000 -0.001 0.000 0.937 389 D CB 0.384 41.184 40.800 0.000 0.000 1.072 389 D HN 0.328 nan 8.370 nan 0.000 0.457 390 G N -0.536 108.260 108.800 -0.006 0.000 2.557 390 G HA2 0.315 4.274 3.960 -0.002 0.000 0.292 390 G HA3 0.315 4.274 3.960 -0.002 0.000 0.292 390 G C 1.082 175.979 174.900 -0.005 0.000 1.237 390 G CA 0.508 45.604 45.100 -0.006 0.000 0.978 390 G HN 0.225 nan 8.290 nan 0.000 0.498 391 S N -1.161 114.539 115.700 -0.001 0.000 2.382 391 S HA -0.156 4.313 4.470 -0.002 0.000 0.228 391 S C 2.110 176.720 174.600 0.017 0.000 1.027 391 S CA 2.156 60.360 58.200 0.007 0.000 0.991 391 S CB -0.712 62.498 63.200 0.017 0.000 0.823 391 S HN 0.477 nan 8.310 nan 0.000 0.469 392 T N 2.690 117.256 114.554 0.019 0.000 2.708 392 T HA 0.080 4.429 4.350 -0.002 0.000 0.266 392 T C 2.233 176.917 174.700 -0.026 0.000 1.037 392 T CA 1.473 63.574 62.100 0.003 0.000 1.146 392 T CB -0.867 68.011 68.868 0.016 0.000 0.865 392 T HN 0.650 nan 8.240 nan 0.000 0.435 393 A N 0.851 123.661 122.820 -0.017 0.000 1.933 393 A HA 0.024 4.343 4.320 -0.002 0.000 0.218 393 A C 2.268 179.846 177.584 -0.011 0.000 1.175 393 A CA 1.086 53.112 52.037 -0.017 0.000 0.628 393 A CB -0.721 18.273 19.000 -0.009 0.000 0.814 393 A HN 0.528 nan 8.150 nan 0.000 0.444 394 I N -0.843 119.722 120.570 -0.007 0.000 2.315 394 I HA -0.168 4.001 4.170 -0.002 0.000 0.248 394 I C 2.291 178.398 176.117 -0.016 0.000 1.117 394 I CA 0.743 62.037 61.300 -0.010 0.000 1.404 394 I CB -0.151 37.843 38.000 -0.008 0.000 1.071 394 I HN 0.143 nan 8.210 nan 0.000 0.419 395 V N 0.920 120.837 119.914 0.005 0.000 2.358 395 V HA -0.273 3.846 4.120 -0.002 0.000 0.246 395 V C 2.543 178.655 176.094 0.030 0.000 1.047 395 V CA 2.110 64.425 62.300 0.025 0.000 1.035 395 V CB -0.527 31.349 31.823 0.089 0.000 0.658 395 V HN 0.467 nan 8.190 nan 0.000 0.452 396 E N 1.123 121.353 120.200 0.051 0.000 2.049 396 E HA -0.301 4.048 4.350 -0.002 0.000 0.198 396 E C 1.802 178.392 176.600 -0.016 0.000 1.007 396 E CA 2.380 58.837 56.400 0.095 0.000 0.809 396 E CB -0.579 29.134 29.700 0.020 0.000 0.749 396 E HN 0.666 nan 8.360 nan 0.000 0.450 397 D N -0.719 119.648 120.400 -0.055 0.000 2.097 397 D HA -0.094 4.545 4.640 -0.002 0.000 0.197 397 D C 2.068 178.265 176.300 -0.171 0.000 0.984 397 D CA 1.703 55.646 54.000 -0.094 0.000 0.826 397 D CB -0.212 40.562 40.800 -0.043 0.000 0.973 397 D HN 0.351 nan 8.370 nan 0.000 0.460 398 I N 0.373 120.841 120.570 -0.170 0.000 2.099 398 I HA -0.185 3.984 4.170 -0.002 0.000 0.239 398 I C 2.555 178.428 176.117 -0.406 0.000 1.066 398 I CA 1.508 62.678 61.300 -0.216 0.000 1.324 398 I CB -0.769 37.136 38.000 -0.158 0.000 1.037 398 I HN 0.171 nan 8.210 nan 0.000 0.401 399 G N 0.376 108.759 108.800 -0.694 0.000 2.491 399 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.218 399 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.218 399 G C 1.807 176.048 174.900 -1.099 0.000 1.180 399 G CA 0.719 44.871 45.100 -1.580 0.000 0.774 399 G HN 0.234 nan 8.290 nan 0.000 0.562 400 R N 0.159 120.296 120.500 -0.604 0.000 2.096 400 R HA -0.050 4.289 4.340 -0.002 0.000 0.235 400 R C 2.671 178.714 176.300 -0.427 0.000 1.127 400 R CA 1.625 57.538 56.100 -0.312 0.000 0.968 400 R CB -0.377 29.795 30.300 -0.213 0.000 0.861 400 R HN 0.486 nan 8.270 nan 0.000 0.440 401 Q N -0.317 119.242 119.800 -0.401 0.000 2.016 401 Q HA -0.103 4.236 4.340 -0.002 0.000 0.200 401 Q C 2.198 178.034 176.000 -0.275 0.000 0.978 401 Q CA 1.682 57.272 55.803 -0.355 0.000 0.833 401 Q CB 0.052 28.646 28.738 -0.240 0.000 0.895 401 Q HN 0.188 nan 8.270 nan 0.000 0.427 402 V N 0.209 119.968 119.914 -0.259 0.000 2.343 402 V HA -0.199 3.920 4.120 -0.002 0.000 0.247 402 V C 2.179 178.172 176.094 -0.168 0.000 1.051 402 V CA 1.398 63.583 62.300 -0.192 0.000 1.036 402 V CB -0.443 31.266 31.823 -0.191 0.000 0.654 402 V HN 0.208 nan 8.190 nan 0.000 0.451 403 V N 0.900 120.694 119.914 -0.200 0.000 2.759 403 V HA -0.164 3.955 4.120 -0.002 0.000 0.256 403 V C 2.369 178.420 176.094 -0.072 0.000 1.080 403 V CA 2.436 64.675 62.300 -0.102 0.000 1.101 403 V CB -0.189 31.620 31.823 -0.024 0.000 0.698 403 V HN 0.865 nan 8.190 nan 0.000 0.477 404 T N -6.597 107.872 114.554 -0.141 0.000 3.023 404 T HA 0.081 4.430 4.350 -0.002 0.000 0.253 404 T C 1.381 176.048 174.700 -0.055 0.000 1.038 404 T CA 0.874 62.918 62.100 -0.093 0.000 0.962 404 T CB 0.702 69.414 68.868 -0.261 0.000 1.018 404 T HN 0.304 nan 8.240 nan 0.000 0.521 405 T N -0.444 114.052 114.554 -0.097 0.000 3.010 405 T HA 0.487 4.836 4.350 -0.002 0.000 0.253 405 T C 1.465 176.143 174.700 -0.036 0.000 0.939 405 T CA 0.746 62.816 62.100 -0.050 0.000 0.910 405 T CB 0.086 68.899 68.868 -0.090 0.000 1.226 405 T HN 0.641 nan 8.240 nan 0.000 0.508 406 G N 2.379 111.144 108.800 -0.058 0.000 2.194 406 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.236 406 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.236 406 G C 0.030 174.903 174.900 -0.046 0.000 0.987 406 G CA 0.620 45.694 45.100 -0.042 0.000 0.635 406 G HN 0.755 nan 8.290 nan 0.000 0.520 407 K N -1.639 118.726 120.400 -0.058 0.000 2.533 407 K HA 0.811 5.130 4.320 -0.002 0.000 0.284 407 K C -1.099 175.460 176.600 -0.068 0.000 1.025 407 K CA -1.357 54.900 56.287 -0.050 0.000 0.900 407 K CB 1.438 33.924 32.500 -0.023 0.000 1.519 407 K HN 0.055 nan 8.250 nan 0.000 0.432 408 R N 1.815 122.284 120.500 -0.053 0.000 2.409 408 R HA 0.369 4.708 4.340 -0.002 0.000 0.313 408 R C -0.977 175.314 176.300 -0.015 0.000 0.953 408 R CA -0.628 55.440 56.100 -0.053 0.000 0.849 408 R CB 0.867 31.129 30.300 -0.063 0.000 1.171 408 R HN 0.700 nan 8.270 nan 0.000 0.458 409 L N 3.073 124.304 121.223 0.014 0.000 2.416 409 L HA 0.155 4.494 4.340 -0.002 0.000 0.272 409 L C 1.160 178.047 176.870 0.030 0.000 1.161 409 L CA -0.025 54.840 54.840 0.042 0.000 0.845 409 L CB 1.024 43.144 42.059 0.102 0.000 1.119 409 L HN 0.660 nan 8.230 nan 0.000 0.464 410 S N 2.511 118.223 115.700 0.021 0.000 2.614 410 S HA 0.297 4.767 4.470 -0.002 0.000 0.265 410 S C -1.894 172.724 174.600 0.029 0.000 1.303 410 S CA -1.176 57.033 58.200 0.016 0.000 1.000 410 S CB 1.228 64.432 63.200 0.006 0.000 0.935 410 S HN 0.387 nan 8.310 nan 0.000 0.551 411 P HA -0.099 nan 4.420 nan 0.000 0.215 411 P C 1.060 178.398 177.300 0.063 0.000 1.157 411 P CA 1.357 64.486 63.100 0.048 0.000 0.874 411 P CB -0.025 31.693 31.700 0.031 0.000 0.790 412 E N -0.420 119.797 120.200 0.028 0.000 2.110 412 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 412 E C 1.920 178.557 176.600 0.062 0.000 0.988 412 E CA 1.143 57.558 56.400 0.024 0.000 0.804 412 E CB -0.693 28.994 29.700 -0.021 0.000 0.745 412 E HN 0.432 nan 8.360 nan 0.000 0.458 413 E N -0.068 120.151 120.200 0.032 0.000 2.072 413 E HA -0.116 4.233 4.350 -0.002 0.000 0.191 413 E C 2.077 178.652 176.600 -0.041 0.000 0.985 413 E CA 1.064 57.471 56.400 0.012 0.000 0.801 413 E CB 0.026 29.734 29.700 0.014 0.000 0.750 413 E HN 0.068 nan 8.360 nan 0.000 0.452 414 V N 1.178 121.066 119.914 -0.044 0.000 2.343 414 V HA -0.254 3.865 4.120 -0.002 0.000 0.247 414 V C 2.016 177.988 176.094 -0.203 0.000 1.051 414 V CA 1.726 63.906 62.300 -0.200 0.000 1.036 414 V CB -0.516 31.291 31.823 -0.028 0.000 0.654 414 V HN 0.240 nan 8.190 nan 0.000 0.451 415 F N 1.377 121.237 119.950 -0.150 0.000 2.120 415 F HA -0.241 4.285 4.527 -0.002 0.000 0.300 415 F C 2.433 178.149 175.800 -0.140 0.000 1.095 415 F CA 2.317 60.245 58.000 -0.120 0.000 1.249 415 F CB -0.156 38.803 39.000 -0.069 0.000 0.995 415 F HN 0.171 nan 8.300 nan 0.000 0.480 416 E N 0.280 120.544 120.200 0.105 0.000 2.031 416 E HA -0.217 4.132 4.350 -0.002 0.000 0.193 416 E C 2.145 178.656 176.600 -0.148 0.000 0.994 416 E CA 1.607 58.022 56.400 0.025 0.000 0.800 416 E CB -0.511 29.214 29.700 0.041 0.000 0.752 416 E HN 0.375 nan 8.360 nan 0.000 0.447 417 Q N -0.102 119.540 119.800 -0.262 0.000 2.112 417 Q HA -0.114 4.225 4.340 -0.002 0.000 0.206 417 Q C 2.364 178.137 176.000 -0.377 0.000 0.987 417 Q CA 1.491 57.071 55.803 -0.372 0.000 0.858 417 Q CB -0.566 27.697 28.738 -0.791 0.000 0.905 417 Q HN 0.283 nan 8.270 nan 0.000 0.420 418 V N 0.767 120.403 119.914 -0.464 0.000 2.346 418 V HA -0.201 3.918 4.120 -0.002 0.000 0.244 418 V C 1.955 177.875 176.094 -0.291 0.000 1.037 418 V CA 1.843 63.943 62.300 -0.333 0.000 1.029 418 V CB -0.617 31.000 31.823 -0.343 0.000 0.663 418 V HN 0.291 nan 8.190 nan 0.000 0.454 419 D N 0.736 120.897 120.400 -0.399 0.000 2.182 419 D HA -0.234 4.405 4.640 -0.002 0.000 0.201 419 D C 2.119 178.329 176.300 -0.150 0.000 0.986 419 D CA 1.413 55.221 54.000 -0.319 0.000 0.847 419 D CB -0.072 40.521 40.800 -0.345 0.000 0.942 419 D HN 0.628 nan 8.370 nan 0.000 0.467 420 K N 0.009 120.339 120.400 -0.117 0.000 2.418 420 K HA 0.014 4.333 4.320 -0.002 0.000 0.195 420 K C 0.588 177.159 176.600 -0.048 0.000 1.035 420 K CA 0.036 56.287 56.287 -0.060 0.000 1.003 420 K CB -0.088 32.389 32.500 -0.038 0.000 0.793 420 K HN 0.167 nan 8.250 nan 0.000 0.494 421 I N 3.748 124.281 120.570 -0.062 0.000 2.752 421 I HA -0.099 4.070 4.170 -0.002 0.000 0.289 421 I C 0.681 176.778 176.117 -0.033 0.000 1.197 421 I CA 0.298 61.573 61.300 -0.041 0.000 1.432 421 I CB 0.515 38.484 38.000 -0.051 0.000 1.359 421 I HN 0.301 nan 8.210 nan 0.000 0.571 422 T N 2.278 116.822 114.554 -0.017 0.000 2.950 422 T HA 0.275 4.624 4.350 -0.002 0.000 0.288 422 T C 0.800 175.498 174.700 -0.002 0.000 1.035 422 T CA -0.986 61.108 62.100 -0.009 0.000 1.028 422 T CB 2.037 70.903 68.868 -0.002 0.000 1.109 422 T HN 0.662 nan 8.240 nan 0.000 0.514 423 K N 0.371 120.772 120.400 0.002 0.000 2.074 423 K HA -0.242 4.077 4.320 -0.002 0.000 0.209 423 K C 1.505 178.115 176.600 0.017 0.000 1.048 423 K CA 2.291 58.584 56.287 0.010 0.000 0.926 423 K CB -0.482 32.025 32.500 0.011 0.000 0.713 423 K HN 0.761 nan 8.250 nan 0.000 0.444 424 D N 0.598 121.006 120.400 0.014 0.000 2.117 424 D HA -0.155 4.484 4.640 -0.002 0.000 0.197 424 D C 1.527 177.844 176.300 0.027 0.000 0.987 424 D CA 1.411 55.422 54.000 0.018 0.000 0.829 424 D CB 0.036 40.843 40.800 0.012 0.000 0.961 424 D HN 0.227 nan 8.370 nan 0.000 0.460 425 D N -0.080 120.334 120.400 0.024 0.000 2.116 425 D HA -0.167 4.472 4.640 -0.002 0.000 0.193 425 D C 2.264 178.604 176.300 0.066 0.000 0.998 425 D CA 0.777 54.800 54.000 0.037 0.000 0.836 425 D CB -0.260 40.551 40.800 0.018 0.000 0.951 425 D HN 0.356 nan 8.370 nan 0.000 0.449 426 I N 0.927 121.521 120.570 0.040 0.000 2.179 426 I HA -0.241 3.928 4.170 -0.002 0.000 0.242 426 I C 2.522 178.702 176.117 0.106 0.000 1.088 426 I CA 0.759 62.092 61.300 0.055 0.000 1.357 426 I CB -0.160 37.852 38.000 0.021 0.000 1.051 426 I HN -0.044 nan 8.210 nan 0.000 0.409 427 I N -0.228 120.383 120.570 0.070 0.000 2.208 427 I HA -0.331 3.838 4.170 -0.002 0.000 0.245 427 I C 2.622 178.774 176.117 0.058 0.000 1.097 427 I CA 1.196 62.531 61.300 0.058 0.000 1.363 427 I CB -0.370 37.652 38.000 0.036 0.000 1.051 427 I HN 0.267 nan 8.210 nan 0.000 0.413 428 M N -0.476 119.163 119.600 0.065 0.000 2.065 428 M HA -0.267 4.212 4.480 -0.002 0.000 0.259 428 M C 2.262 178.608 176.300 0.077 0.000 1.069 428 M CA 2.027 57.359 55.300 0.053 0.000 1.110 428 M CB -1.350 31.277 32.600 0.046 0.000 1.328 428 M HN 0.428 nan 8.290 nan 0.000 0.405 429 W N 0.912 122.169 121.300 -0.071 0.000 2.335 429 W HA -0.212 4.447 4.660 -0.002 0.000 0.311 429 W C 2.494 178.908 176.519 -0.174 0.000 1.213 429 W CA 2.808 60.094 57.345 -0.099 0.000 1.274 429 W CB -0.326 29.049 29.460 -0.142 0.000 1.148 429 W HN 0.290 nan 8.180 nan 0.000 0.498 430 A N 0.270 123.154 122.820 0.107 0.000 1.902 430 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 430 A C 1.901 179.317 177.584 -0.279 0.000 1.181 430 A CA 1.851 53.799 52.037 -0.148 0.000 0.623 430 A CB -1.085 17.916 19.000 0.002 0.000 0.818 430 A HN 0.449 nan 8.150 nan 0.000 0.443 431 N N -1.898 116.718 118.700 -0.140 0.000 2.381 431 N HA -0.137 4.602 4.740 -0.002 0.000 0.182 431 N C 1.474 176.888 175.510 -0.160 0.000 1.025 431 N CA 1.420 54.395 53.050 -0.125 0.000 0.888 431 N CB -0.227 38.229 38.487 -0.051 0.000 0.965 431 N HN 0.696 nan 8.380 nan 0.000 0.438 432 Y N 1.658 121.740 120.300 -0.364 0.000 2.230 432 Y HA 0.105 4.654 4.550 -0.002 0.000 0.294 432 Y C 2.062 177.633 175.900 -0.547 0.000 1.120 432 Y CA 1.155 59.012 58.100 -0.405 0.000 1.129 432 Y CB -0.019 38.194 38.460 -0.411 0.000 1.040 432 Y HN -0.177 nan 8.280 nan 0.000 0.519 433 R N 0.346 120.217 120.500 -1.048 0.000 2.193 433 R HA 0.142 4.481 4.340 -0.002 0.000 0.213 433 R C 1.108 176.857 176.300 -0.918 0.000 1.055 433 R CA 0.814 56.177 56.100 -1.229 0.000 0.995 433 R CB -0.325 28.896 30.300 -1.797 0.000 0.893 433 R HN 0.404 nan 8.270 nan 0.000 0.459 434 L N 0.395 121.180 121.223 -0.731 0.000 2.965 434 L HA 0.305 4.644 4.340 -0.002 0.000 0.254 434 L C -0.075 176.612 176.870 -0.305 0.000 1.220 434 L CA -0.260 54.274 54.840 -0.511 0.000 1.023 434 L CB 0.281 42.035 42.059 -0.509 0.000 1.355 434 L HN -0.130 nan 8.230 nan 0.000 0.545 435 Q N 1.205 120.811 119.800 -0.324 0.000 2.274 435 Q HA 0.334 4.673 4.340 -0.002 0.000 0.268 435 Q C -0.338 175.529 176.000 -0.220 0.000 1.015 435 Q CA -0.307 55.370 55.803 -0.210 0.000 0.775 435 Q CB 1.032 29.672 28.738 -0.164 0.000 1.256 435 Q HN 0.160 nan 8.270 nan 0.000 0.442 436 N N 2.762 121.366 118.700 -0.161 0.000 2.725 436 N HA -0.177 4.562 4.740 -0.002 0.000 0.251 436 N C -1.217 174.177 175.510 -0.193 0.000 1.031 436 N CA 1.004 53.968 53.050 -0.143 0.000 0.720 436 N CB -0.436 37.982 38.487 -0.116 0.000 0.930 436 N HN 0.572 nan 8.380 nan 0.000 0.543 437 K N 0.098 120.360 120.400 -0.229 0.000 2.385 437 K HA 0.517 4.836 4.320 -0.002 0.000 0.248 437 K C -2.318 174.151 176.600 -0.217 0.000 0.955 437 K CA -1.387 54.726 56.287 -0.290 0.000 0.816 437 K CB 2.494 34.721 32.500 -0.456 0.000 1.250 437 K HN -0.093 nan 8.250 nan 0.000 0.434 438 P HA 0.147 nan 4.420 nan 0.000 0.275 438 P C -0.508 176.774 177.300 -0.031 0.000 1.228 438 P CA -0.452 62.617 63.100 -0.051 0.000 0.786 438 P CB 1.029 32.779 31.700 0.083 0.000 0.927 439 V N 0.310 120.317 119.914 0.156 0.000 2.823 439 V HA 0.788 4.907 4.120 -0.002 0.000 0.312 439 V C -0.621 175.654 176.094 0.301 0.000 1.072 439 V CA -0.637 61.814 62.300 0.252 0.000 0.937 439 V CB 2.010 33.938 31.823 0.175 0.000 1.013 439 V HN 0.778 nan 8.190 nan 0.000 0.430 440 S N 6.515 122.402 115.700 0.311 0.000 2.542 440 S HA 0.863 5.332 4.470 -0.002 0.000 0.293 440 S C -0.674 173.979 174.600 0.089 0.000 1.089 440 S CA -0.767 57.486 58.200 0.088 0.000 0.961 440 S CB 1.961 65.077 63.200 -0.141 0.000 1.062 440 S HN 1.371 nan 8.310 nan 0.000 0.483 441 M N 2.212 121.809 119.600 -0.005 0.000 2.531 441 M HA 0.652 5.131 4.480 -0.002 0.000 0.286 441 M C -2.350 173.873 176.300 -0.129 0.000 1.232 441 M CA -0.672 54.615 55.300 -0.023 0.000 0.877 441 M CB 2.161 34.747 32.600 -0.023 0.000 1.726 441 M HN 0.683 nan 8.290 nan 0.000 0.463 442 V N 2.233 122.089 119.914 -0.097 0.000 2.760 442 V HA 0.909 5.028 4.120 -0.002 0.000 0.309 442 V C -0.892 175.144 176.094 -0.097 0.000 1.077 442 V CA -0.701 61.518 62.300 -0.135 0.000 0.910 442 V CB 1.793 33.579 31.823 -0.063 0.000 1.008 442 V HN 0.961 nan 8.190 nan 0.000 0.424 443 A N 4.215 126.976 122.820 -0.098 0.000 2.398 443 A HA 0.924 5.243 4.320 -0.002 0.000 0.301 443 A C -1.610 175.985 177.584 0.020 0.000 1.041 443 A CA -0.495 51.554 52.037 0.020 0.000 0.711 443 A CB 1.619 20.716 19.000 0.163 0.000 1.240 443 A HN 0.995 nan 8.150 nan 0.000 0.420 444 L N 2.664 123.901 121.223 0.023 0.000 2.381 444 L HA 0.859 5.198 4.340 -0.002 0.000 0.274 444 L C 0.409 177.279 176.870 0.000 0.000 0.988 444 L CA 1.399 56.229 54.840 -0.016 0.000 0.824 444 L CB 1.434 43.460 42.059 -0.055 0.000 1.263 444 L HN 2.010 nan 8.230 nan 0.000 0.410 445 G N 3.925 112.708 108.800 -0.029 0.000 2.348 445 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.199 445 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.199 445 G C -0.834 174.051 174.900 -0.026 0.000 1.235 445 G CA -0.178 44.898 45.100 -0.041 0.000 1.264 445 G HN 0.888 nan 8.290 nan 0.000 0.543 446 N N 1.435 120.118 118.700 -0.027 0.000 2.549 446 N HA 0.323 5.062 4.740 -0.002 0.000 0.267 446 N C 1.362 176.854 175.510 -0.030 0.000 1.182 446 N CA 1.153 54.183 53.050 -0.032 0.000 1.019 446 N CB 0.701 39.167 38.487 -0.035 0.000 1.380 446 N HN 0.662 nan 8.380 nan 0.000 0.505 447 T N 0.800 115.335 114.554 -0.033 0.000 2.995 447 T HA -0.124 4.225 4.350 -0.002 0.000 0.269 447 T C 1.837 176.451 174.700 -0.145 0.000 1.091 447 T CA 1.724 63.795 62.100 -0.049 0.000 1.128 447 T CB -0.139 68.707 68.868 -0.036 0.000 0.891 447 T HN 0.604 nan 8.240 nan 0.000 0.492 448 S N -0.126 115.497 115.700 -0.127 0.000 2.420 448 S HA -0.141 4.328 4.470 -0.002 0.000 0.237 448 S C 2.043 176.560 174.600 -0.139 0.000 1.023 448 S CA 1.981 60.094 58.200 -0.144 0.000 0.991 448 S CB -1.080 62.060 63.200 -0.100 0.000 0.792 448 S HN 0.540 nan 8.310 nan 0.000 0.488 449 T N 0.773 115.263 114.554 -0.107 0.000 3.105 449 T HA 0.370 4.719 4.350 -0.002 0.000 0.253 449 T C 0.036 174.673 174.700 -0.106 0.000 1.047 449 T CA -0.302 61.740 62.100 -0.097 0.000 0.944 449 T CB -0.317 68.513 68.868 -0.062 0.000 1.016 449 T HN 0.201 nan 8.240 nan 0.000 0.544 450 V N 5.200 125.053 119.914 -0.101 0.000 2.432 450 V HA 0.416 4.535 4.120 -0.002 0.000 0.275 450 V C -1.817 174.240 176.094 -0.060 0.000 1.043 450 V CA -1.827 60.452 62.300 -0.035 0.000 0.925 450 V CB 1.220 33.120 31.823 0.128 0.000 0.985 450 V HN 0.393 nan 8.190 nan 0.000 0.466 451 P HA 0.129 nan 4.420 nan 0.000 0.274 451 P C -0.364 176.995 177.300 0.098 0.000 1.237 451 P CA -0.565 62.411 63.100 -0.207 0.000 0.793 451 P CB 0.705 32.020 31.700 -0.642 0.000 0.977 452 N N 0.300 119.080 118.700 0.133 0.000 2.453 452 N HA -0.010 4.729 4.740 -0.002 0.000 0.253 452 N C 1.276 176.931 175.510 0.242 0.000 1.252 452 N CA -0.042 53.170 53.050 0.269 0.000 0.917 452 N CB 0.830 39.451 38.487 0.222 0.000 1.117 452 N HN 0.005 nan 8.380 nan 0.000 0.442 453 V N 1.745 121.768 119.914 0.182 0.000 2.667 453 V HA -0.182 3.937 4.120 -0.002 0.000 0.252 453 V C 2.223 178.404 176.094 0.144 0.000 1.065 453 V CA 2.054 64.436 62.300 0.137 0.000 1.083 453 V CB -0.530 31.340 31.823 0.078 0.000 0.692 453 V HN 0.840 nan 8.190 nan 0.000 0.468 454 S N -0.922 114.865 115.700 0.144 0.000 2.436 454 S HA -0.192 4.277 4.470 -0.002 0.000 0.228 454 S C 1.950 176.623 174.600 0.122 0.000 1.014 454 S CA 1.059 59.324 58.200 0.108 0.000 0.950 454 S CB -0.624 62.629 63.200 0.090 0.000 0.784 454 S HN 0.641 nan 8.310 nan 0.000 0.504 455 Y N 2.384 122.715 120.300 0.053 0.000 2.200 455 Y HA 0.061 4.610 4.550 -0.002 0.000 0.290 455 Y C 1.871 177.795 175.900 0.039 0.000 1.137 455 Y CA 1.247 59.372 58.100 0.041 0.000 1.163 455 Y CB -0.422 38.065 38.460 0.045 0.000 0.988 455 Y HN 0.229 nan 8.280 nan 0.000 0.518 456 I N 0.273 121.030 120.570 0.311 0.000 2.226 456 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 456 I C 2.181 178.352 176.117 0.089 0.000 1.100 456 I CA 1.814 63.247 61.300 0.221 0.000 1.374 456 I CB -0.425 37.709 38.000 0.224 0.000 1.057 456 I HN 0.313 nan 8.210 nan 0.000 0.413 457 E N 0.504 120.746 120.200 0.070 0.000 2.106 457 E HA -0.267 4.082 4.350 -0.002 0.000 0.192 457 E C 2.016 178.602 176.600 -0.024 0.000 0.984 457 E CA 1.093 57.510 56.400 0.028 0.000 0.806 457 E CB -0.142 29.573 29.700 0.024 0.000 0.750 457 E HN 0.498 nan 8.360 nan 0.000 0.458 458 E N 1.260 121.423 120.200 -0.061 0.000 2.038 458 E HA -0.224 4.125 4.350 -0.002 0.000 0.195 458 E C 1.864 178.382 176.600 -0.138 0.000 1.000 458 E CA 1.159 57.494 56.400 -0.108 0.000 0.803 458 E CB 0.233 29.839 29.700 -0.156 0.000 0.750 458 E HN -0.051 nan 8.360 nan 0.000 0.448 459 K N 0.394 120.668 120.400 -0.210 0.000 2.097 459 K HA -0.131 4.188 4.320 -0.002 0.000 0.205 459 K C 2.199 178.759 176.600 -0.067 0.000 1.050 459 K CA 0.566 56.743 56.287 -0.182 0.000 0.938 459 K CB -0.549 31.797 32.500 -0.256 0.000 0.718 459 K HN 0.215 nan 8.250 nan 0.000 0.442 460 L N 2.016 123.230 121.223 -0.015 0.000 2.056 460 L HA -0.081 4.258 4.340 -0.002 0.000 0.207 460 L C 1.431 178.306 176.870 0.008 0.000 1.078 460 L CA 1.763 56.630 54.840 0.045 0.000 0.749 460 L CB -0.545 41.581 42.059 0.112 0.000 0.901 460 L HN 0.103 nan 8.230 nan 0.000 0.433 461 N N -0.520 118.167 118.700 -0.023 0.000 2.409 461 N HA -0.090 4.649 4.740 -0.002 0.000 0.179 461 N C 0.839 176.325 175.510 -0.040 0.000 1.032 461 N CA 0.205 53.231 53.050 -0.040 0.000 0.898 461 N CB -0.158 38.299 38.487 -0.050 0.000 0.971 461 N HN 0.564 nan 8.380 nan 0.000 0.441 462 Q N 0.000 119.773 119.800 -0.045 0.000 2.315 462 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 462 Q CA 0.000 55.775 55.803 -0.047 0.000 1.022 462 Q CB 0.000 28.699 28.738 -0.065 0.000 1.108 462 Q HN 0.000 nan 8.270 nan 0.000 0.481