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 3n41_1_F DATA FIRST_RESID 0 DATA SEQUENCE GYEHVTVIPN TVGVPYKTLV NRPGYSPMVL EMELLSVTLE PTLSLDYITc DATA SEQUENCE EYKTVIPSPY VKccGTAEcK DKNLPDYScK VFTGVYPFMW GGAYcFcDAE DATA SEQUENCE NTQLSEAHVE KSEScKTEFA SAYRAHTASA SAKLRVLYQG NNITVTAYAN DATA SEQUENCE GDHAVTVKDA KFIVGPMSSA WTPFDNKIVV YKGDVYNMDY PPFGAGRPGQ DATA SEQUENCE FGDIQSRTPE SKDVYANTQL VLQRPAAGTV HVPYSQAPSG FKYWLKERGA DATA SEQUENCE SLQHTAPFGc QIATNPVRAV NcAVGNMPIS IDIPEAAFTR VVDAPSLTDM DATA SEQUENCE ScEVPAcTHS SDFGGVAIIK YAASKKGKcA VHSMTNAVTI REAEIEVEGN DATA SEQUENCE SQLQISFSTA LASAEFRVQV cSTQVHcAAE cH 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.946 174.900 0.077 0.000 0.946 0 G CA 0.000 45.141 45.100 0.069 0.000 0.502 1 Y N 2.851 123.147 120.300 -0.007 0.000 2.336 1 Y HA 0.633 5.183 4.550 0.001 0.000 0.335 1 Y C 0.196 176.120 175.900 0.040 0.000 1.046 1 Y CA -0.384 57.686 58.100 -0.051 0.000 1.198 1 Y CB 1.191 39.496 38.460 -0.258 0.000 1.182 1 Y HN 0.318 nan 8.280 nan 0.000 0.502 2 E N 5.609 125.476 120.200 -0.554 0.000 2.115 2 E HA 0.082 4.433 4.350 0.001 0.000 0.282 2 E C -1.586 174.660 176.600 -0.589 0.000 0.987 2 E CA -0.721 55.429 56.400 -0.418 0.000 0.797 2 E CB 0.420 29.947 29.700 -0.288 0.000 1.086 2 E HN 0.768 nan 8.360 nan 0.000 0.397 3 H N 3.357 122.235 119.070 -0.320 0.000 2.519 3 H HA 0.355 4.912 4.556 0.001 0.000 0.316 3 H C -1.318 173.949 175.328 -0.102 0.000 1.065 3 H CA -0.526 55.437 56.048 -0.142 0.000 1.264 3 H CB 0.815 30.625 29.762 0.080 0.000 1.413 3 H HN 0.167 nan 8.280 nan 0.000 0.465 4 V N 5.632 125.252 119.914 -0.490 0.000 2.384 4 V HA 0.418 4.538 4.120 0.001 0.000 0.287 4 V C 0.209 176.056 176.094 -0.411 0.000 1.020 4 V CA -0.481 61.617 62.300 -0.336 0.000 0.850 4 V CB 1.375 33.075 31.823 -0.206 0.000 0.987 4 V HN 0.931 nan 8.190 nan 0.000 0.436 5 T N 3.799 118.207 114.554 -0.243 0.000 2.883 5 T HA 0.727 5.078 4.350 0.001 0.000 0.301 5 T C -1.577 173.083 174.700 -0.067 0.000 1.158 5 T CA -0.337 61.679 62.100 -0.140 0.000 1.007 5 T CB 1.964 70.802 68.868 -0.050 0.000 1.186 5 T HN 0.333 nan 8.240 nan 0.000 0.499 6 V N 4.620 124.497 119.914 -0.062 0.000 2.483 6 V HA 0.610 4.731 4.120 0.001 0.000 0.297 6 V C -0.150 175.870 176.094 -0.123 0.000 1.027 6 V CA -0.800 61.456 62.300 -0.072 0.000 0.855 6 V CB 1.077 32.861 31.823 -0.065 0.000 0.995 6 V HN 0.844 nan 8.190 nan 0.000 0.424 7 I N 3.202 123.673 120.570 -0.166 0.000 2.603 7 I HA 0.793 4.964 4.170 0.001 0.000 0.300 7 I C -2.758 173.178 176.117 -0.302 0.000 1.017 7 I CA -2.786 58.291 61.300 -0.371 0.000 1.098 7 I CB 2.203 39.931 38.000 -0.454 0.000 1.279 7 I HN 0.335 nan 8.210 nan 0.000 0.437 8 P HA 0.090 nan 4.420 nan 0.000 0.271 8 P C -0.782 176.488 177.300 -0.050 0.000 1.218 8 P CA -0.193 62.819 63.100 -0.148 0.000 0.780 8 P CB 0.377 32.028 31.700 -0.082 0.000 0.901 9 N N 1.704 120.391 118.700 -0.023 0.000 2.971 9 N HA 0.059 4.799 4.740 0.001 0.000 0.294 9 N C -1.083 174.454 175.510 0.044 0.000 1.210 9 N CA 0.338 53.394 53.050 0.009 0.000 1.157 9 N CB -0.876 37.599 38.487 -0.020 0.000 1.450 9 N HN 0.179 nan 8.380 nan 0.000 0.527 10 T N 1.180 115.799 114.554 0.109 0.000 2.881 10 T HA 0.273 4.624 4.350 0.001 0.000 0.291 10 T C -0.221 174.553 174.700 0.122 0.000 0.990 10 T CA -0.580 61.590 62.100 0.118 0.000 0.976 10 T CB 1.400 70.356 68.868 0.146 0.000 0.970 10 T HN -0.089 nan 8.240 nan 0.000 0.438 11 V N 2.612 122.567 119.914 0.069 0.000 2.583 11 V HA 0.562 4.683 4.120 0.001 0.000 0.287 11 V C 1.386 177.490 176.094 0.016 0.000 1.051 11 V CA 0.846 63.173 62.300 0.044 0.000 1.010 11 V CB 0.933 32.774 31.823 0.031 0.000 0.988 11 V HN 1.274 nan 8.190 nan 0.000 0.478 12 G N 3.783 112.582 108.800 -0.003 0.000 2.136 12 G HA2 -0.174 3.786 3.960 0.001 0.000 0.242 12 G HA3 -0.174 3.786 3.960 0.001 0.000 0.242 12 G C -0.173 174.681 174.900 -0.077 0.000 0.989 12 G CA 0.027 45.109 45.100 -0.030 0.000 0.682 12 G HN 0.835 nan 8.290 nan 0.000 0.522 13 V N 1.449 121.280 119.914 -0.138 0.000 2.350 13 V HA 0.495 4.615 4.120 0.001 0.000 0.285 13 V C -2.067 173.697 176.094 -0.550 0.000 1.014 13 V CA -1.826 60.273 62.300 -0.335 0.000 0.831 13 V CB 1.981 33.577 31.823 -0.378 0.000 1.000 13 V HN 0.142 nan 8.190 nan 0.000 0.433 14 P HA 0.390 nan 4.420 nan 0.000 0.282 14 P C -1.381 175.724 177.300 -0.326 0.000 1.262 14 P CA -0.165 62.793 63.100 -0.237 0.000 0.773 14 P CB 0.269 31.944 31.700 -0.040 0.000 0.879 15 Y N 1.466 121.820 120.300 0.090 0.000 2.377 15 Y HA 0.400 4.951 4.550 0.001 0.000 0.339 15 Y C 0.885 176.860 175.900 0.125 0.000 1.011 15 Y CA -0.667 57.492 58.100 0.099 0.000 1.093 15 Y CB 1.785 40.297 38.460 0.087 0.000 1.201 15 Y HN 0.048 nan 8.280 nan 0.000 0.455 16 K N 1.990 122.569 120.400 0.298 0.000 2.183 16 K HA 0.433 4.754 4.320 0.001 0.000 0.274 16 K C -0.578 176.207 176.600 0.308 0.000 1.009 16 K CA -0.414 56.038 56.287 0.273 0.000 0.888 16 K CB 1.981 34.634 32.500 0.255 0.000 1.078 16 K HN 0.668 nan 8.250 nan 0.000 0.459 17 T N 2.905 117.602 114.554 0.239 0.000 2.848 17 T HA 0.360 4.711 4.350 0.001 0.000 0.285 17 T C -1.336 173.348 174.700 -0.026 0.000 0.995 17 T CA -0.767 61.444 62.100 0.184 0.000 0.970 17 T CB 0.666 69.698 68.868 0.273 0.000 0.976 17 T HN 0.348 nan 8.240 nan 0.000 0.441 18 L N 6.914 128.036 121.223 -0.167 0.000 2.257 18 L HA 0.628 4.969 4.340 0.001 0.000 0.290 18 L C -0.752 176.025 176.870 -0.156 0.000 1.044 18 L CA -0.255 54.369 54.840 -0.361 0.000 0.810 18 L CB 0.947 42.589 42.059 -0.696 0.000 1.193 18 L HN 0.444 nan 8.230 nan 0.000 0.425 19 V N 5.229 125.009 119.914 -0.223 0.000 2.368 19 V HA 0.313 4.434 4.120 0.001 0.000 0.266 19 V C -0.047 176.048 176.094 0.002 0.000 1.045 19 V CA -0.460 61.755 62.300 -0.141 0.000 0.899 19 V CB 0.816 32.546 31.823 -0.155 0.000 1.006 19 V HN 0.816 nan 8.190 nan 0.000 0.470 20 N N 4.266 122.979 118.700 0.023 0.000 2.626 20 N HA 0.282 5.023 4.740 0.001 0.000 0.242 20 N C -0.314 175.014 175.510 -0.303 0.000 1.005 20 N CA -0.471 52.533 53.050 -0.076 0.000 0.905 20 N CB 0.725 39.203 38.487 -0.016 0.000 1.128 20 N HN 0.621 nan 8.380 nan 0.000 0.512 21 R N 3.527 123.701 120.500 -0.542 0.000 2.221 21 R HA 0.393 4.733 4.340 0.001 0.000 0.327 21 R C -2.371 173.740 176.300 -0.316 0.000 1.033 21 R CA -1.746 53.816 56.100 -0.897 0.000 0.887 21 R CB 0.605 30.037 30.300 -1.446 0.000 1.057 21 R HN 0.364 nan 8.270 nan 0.000 0.455 22 P HA 0.051 nan 4.420 nan 0.000 0.263 22 P C 0.182 177.484 177.300 0.005 0.000 1.195 22 P CA 0.698 63.763 63.100 -0.058 0.000 0.762 22 P CB 0.887 32.566 31.700 -0.034 0.000 0.799 23 G N 1.246 110.007 108.800 -0.066 0.000 2.159 23 G HA2 -0.241 3.719 3.960 0.001 0.000 0.256 23 G HA3 -0.241 3.719 3.960 0.001 0.000 0.256 23 G C -0.413 174.241 174.900 -0.409 0.000 0.977 23 G CA -0.266 44.708 45.100 -0.210 0.000 0.652 23 G HN 0.477 nan 8.290 nan 0.000 0.531 24 Y N -0.072 120.151 120.300 -0.128 0.000 2.545 24 Y HA 0.695 5.246 4.550 0.001 0.000 0.348 24 Y C 0.664 176.537 175.900 -0.045 0.000 1.002 24 Y CA -0.428 57.618 58.100 -0.090 0.000 1.039 24 Y CB 1.922 40.280 38.460 -0.171 0.000 1.271 24 Y HN 0.138 nan 8.280 nan 0.000 0.467 25 S N 3.276 119.077 115.700 0.168 0.000 2.549 25 S HA 0.211 4.682 4.470 0.001 0.000 0.286 25 S C -2.445 172.224 174.600 0.115 0.000 1.314 25 S CA -1.017 57.243 58.200 0.100 0.000 1.062 25 S CB 0.119 63.363 63.200 0.074 0.000 0.865 25 S HN 0.281 nan 8.310 nan 0.000 0.498 26 P HA 0.158 nan 4.420 nan 0.000 0.269 26 P C -0.635 176.677 177.300 0.019 0.000 1.215 26 P CA -0.030 63.089 63.100 0.031 0.000 0.780 26 P CB 0.375 32.073 31.700 -0.003 0.000 0.898 27 M N 1.992 121.589 119.600 -0.006 0.000 2.326 27 M HA 0.382 4.863 4.480 0.001 0.000 0.306 27 M C -1.687 174.559 176.300 -0.090 0.000 1.054 27 M CA -0.904 54.360 55.300 -0.059 0.000 0.922 27 M CB 1.698 34.242 32.600 -0.093 0.000 1.632 27 M HN -0.063 nan 8.290 nan 0.000 0.436 28 V N 6.234 126.111 119.914 -0.061 0.000 2.370 28 V HA 0.506 4.627 4.120 0.001 0.000 0.283 28 V C -0.559 175.540 176.094 0.009 0.000 1.023 28 V CA -0.582 61.706 62.300 -0.019 0.000 0.857 28 V CB 1.482 33.351 31.823 0.077 0.000 0.985 28 V HN 0.778 nan 8.190 nan 0.000 0.443 29 L N 4.148 125.392 121.223 0.034 0.000 2.341 29 L HA 0.589 4.930 4.340 0.001 0.000 0.278 29 L C -0.009 176.941 176.870 0.132 0.000 1.005 29 L CA -0.361 54.532 54.840 0.089 0.000 0.818 29 L CB 2.155 44.279 42.059 0.108 0.000 1.259 29 L HN 0.647 nan 8.230 nan 0.000 0.418 30 E N 4.193 124.472 120.200 0.131 0.000 2.174 30 E HA 0.505 4.856 4.350 0.001 0.000 0.282 30 E C -1.244 175.444 176.600 0.147 0.000 0.992 30 E CA -0.524 55.958 56.400 0.137 0.000 0.803 30 E CB 1.093 30.851 29.700 0.097 0.000 1.090 30 E HN 0.504 nan 8.360 nan 0.000 0.396 31 M N 3.643 123.350 119.600 0.179 0.000 2.321 31 M HA 0.354 4.835 4.480 0.001 0.000 0.315 31 M C -0.708 175.696 176.300 0.173 0.000 1.052 31 M CA -0.550 54.859 55.300 0.182 0.000 0.936 31 M CB 2.186 34.920 32.600 0.223 0.000 1.639 31 M HN 0.419 nan 8.290 nan 0.000 0.433 32 E N 3.390 123.656 120.200 0.111 0.000 2.263 32 E HA 0.420 4.771 4.350 0.001 0.000 0.268 32 E C -1.749 174.890 176.600 0.065 0.000 0.884 32 E CA -0.540 55.903 56.400 0.071 0.000 0.766 32 E CB 2.026 31.735 29.700 0.015 0.000 1.196 32 E HN 0.696 nan 8.360 nan 0.000 0.416 33 L N 6.035 127.311 121.223 0.087 0.000 2.369 33 L HA 0.143 4.484 4.340 0.001 0.000 0.279 33 L C 1.228 178.115 176.870 0.028 0.000 1.108 33 L CA 0.029 54.906 54.840 0.061 0.000 0.852 33 L CB 0.551 42.661 42.059 0.086 0.000 1.169 33 L HN 0.677 nan 8.230 nan 0.000 0.452 34 L N 2.260 123.487 121.223 0.008 0.000 2.162 34 L HA 0.081 4.422 4.340 0.001 0.000 0.205 34 L C 0.671 177.539 176.870 -0.003 0.000 1.086 34 L CA 0.447 55.285 54.840 -0.003 0.000 0.778 34 L CB -0.046 42.004 42.059 -0.016 0.000 0.928 34 L HN 0.760 nan 8.230 nan 0.000 0.446 35 S N -1.625 114.073 115.700 -0.004 0.000 2.542 35 S HA 0.558 5.029 4.470 0.001 0.000 0.276 35 S C -1.048 173.551 174.600 -0.002 0.000 1.148 35 S CA -0.881 57.318 58.200 -0.002 0.000 0.886 35 S CB 1.957 65.150 63.200 -0.012 0.000 1.109 35 S HN -0.215 nan 8.310 nan 0.000 0.458 36 V N 2.360 122.279 119.914 0.009 0.000 2.409 36 V HA 0.581 4.702 4.120 0.001 0.000 0.290 36 V C -0.344 175.762 176.094 0.019 0.000 1.017 36 V CA -0.340 61.968 62.300 0.014 0.000 0.841 36 V CB 1.506 33.346 31.823 0.028 0.000 1.003 36 V HN 1.022 nan 8.190 nan 0.000 0.426 37 T N 6.654 121.212 114.554 0.007 0.000 2.771 37 T HA 0.651 5.001 4.350 0.001 0.000 0.281 37 T C -0.274 174.450 174.700 0.040 0.000 0.982 37 T CA -0.256 61.855 62.100 0.018 0.000 0.978 37 T CB 1.045 69.907 68.868 -0.011 0.000 0.930 37 T HN 0.375 nan 8.240 nan 0.000 0.447 38 L N 3.341 124.608 121.223 0.073 0.000 2.337 38 L HA 0.405 4.746 4.340 0.001 0.000 0.269 38 L C 0.434 177.370 176.870 0.109 0.000 1.018 38 L CA -0.398 54.499 54.840 0.096 0.000 0.876 38 L CB 0.916 43.041 42.059 0.110 0.000 1.236 38 L HN 0.603 nan 8.230 nan 0.000 0.436 39 E N 5.941 126.171 120.200 0.051 0.000 2.046 39 E HA 0.315 4.666 4.350 0.001 0.000 0.279 39 E C -2.352 174.208 176.600 -0.066 0.000 0.989 39 E CA -1.824 54.567 56.400 -0.016 0.000 0.798 39 E CB 1.285 30.974 29.700 -0.017 0.000 1.086 39 E HN 0.207 nan 8.360 nan 0.000 0.399 40 P HA 0.098 nan 4.420 nan 0.000 0.277 40 P C -0.687 176.463 177.300 -0.250 0.000 1.240 40 P CA -0.473 62.511 63.100 -0.194 0.000 0.798 40 P CB 1.002 32.541 31.700 -0.268 0.000 0.979 41 T N 2.835 117.241 114.554 -0.247 0.000 2.779 41 T HA 0.291 4.642 4.350 0.001 0.000 0.296 41 T C 0.403 174.829 174.700 -0.456 0.000 0.938 41 T CA -0.034 61.903 62.100 -0.272 0.000 1.119 41 T CB -0.313 68.467 68.868 -0.147 0.000 0.891 41 T HN 0.178 nan 8.240 nan 0.000 0.526 42 L N 2.572 123.604 121.223 -0.319 0.000 2.322 42 L HA 0.626 4.966 4.340 0.001 0.000 0.279 42 L C 0.554 177.401 176.870 -0.038 0.000 1.036 42 L CA -0.683 53.997 54.840 -0.268 0.000 0.807 42 L CB 1.691 43.474 42.059 -0.460 0.000 1.226 42 L HN 0.532 nan 8.230 nan 0.000 0.433 43 S N 2.949 118.727 115.700 0.130 0.000 2.774 43 S HA 0.371 4.841 4.470 0.001 0.000 0.297 43 S C -0.862 173.889 174.600 0.252 0.000 1.143 43 S CA -0.630 57.698 58.200 0.213 0.000 1.090 43 S CB 0.791 64.156 63.200 0.276 0.000 1.019 43 S HN 0.446 nan 8.310 nan 0.000 0.482 44 L N 5.065 126.415 121.223 0.212 0.000 2.500 44 L HA 0.354 4.695 4.340 0.001 0.000 0.272 44 L C 0.751 177.597 176.870 -0.041 0.000 1.149 44 L CA 0.731 55.551 54.840 -0.033 0.000 0.897 44 L CB 0.456 42.462 42.059 -0.088 0.000 1.178 44 L HN 0.624 nan 8.230 nan 0.000 0.473 45 D N 3.642 123.987 120.400 -0.091 0.000 2.144 45 D HA 0.042 4.682 4.640 0.001 0.000 0.207 45 D C -0.527 175.843 176.300 0.116 0.000 0.970 45 D CA 1.812 55.842 54.000 0.051 0.000 0.853 45 D CB 0.156 41.063 40.800 0.179 0.000 1.007 45 D HN 0.611 nan 8.370 nan 0.000 0.469 46 Y N -1.416 118.835 120.300 -0.082 0.000 2.779 46 Y HA 0.452 5.002 4.550 0.001 0.000 0.340 46 Y C -1.563 174.257 175.900 -0.133 0.000 1.252 46 Y CA -1.891 56.192 58.100 -0.028 0.000 1.072 46 Y CB 0.452 39.045 38.460 0.221 0.000 1.343 46 Y HN -0.168 nan 8.280 nan 0.000 0.450 47 I N -0.460 120.183 120.570 0.122 0.000 2.603 47 I HA 0.907 5.078 4.170 0.001 0.000 0.300 47 I C -0.544 175.635 176.117 0.102 0.000 1.017 47 I CA -0.678 60.641 61.300 0.031 0.000 1.098 47 I CB 2.226 40.217 38.000 -0.015 0.000 1.279 47 I HN 0.804 nan 8.210 nan 0.000 0.437 48 T N 3.967 118.499 114.554 -0.037 0.000 2.907 48 T HA 0.840 5.191 4.350 0.001 0.000 0.292 48 T C -0.695 173.761 174.700 -0.408 0.000 1.043 48 T CA -0.210 61.773 62.100 -0.196 0.000 1.003 48 T CB 0.914 69.552 68.868 -0.383 0.000 1.084 48 T HN 1.122 nan 8.240 nan 0.000 0.483 49 c N 1.610 119.911 118.600 -0.499 0.000 3.276 49 c HA 0.702 5.273 4.570 0.001 0.000 0.370 49 c C -0.342 173.540 174.090 -0.347 0.000 1.624 49 c CA -1.088 54.711 56.329 -0.883 0.000 1.179 49 c CB 0.807 43.050 42.510 -0.444 0.000 1.909 49 c HN 0.917 nan 8.230 nan 0.000 0.434 50 E N 0.619 120.738 120.200 -0.135 0.000 2.360 50 E HA 0.399 4.750 4.350 0.001 0.000 0.269 50 E C -0.892 175.698 176.600 -0.016 0.000 1.022 50 E CA -0.063 56.357 56.400 0.034 0.000 0.887 50 E CB 0.599 30.346 29.700 0.079 0.000 0.990 50 E HN 0.618 nan 8.360 nan 0.000 0.426 51 Y N 2.079 122.390 120.300 0.019 0.000 2.334 51 Y HA 0.431 4.982 4.550 0.001 0.000 0.325 51 Y C -0.400 175.492 175.900 -0.014 0.000 1.308 51 Y CA -1.005 57.083 58.100 -0.020 0.000 1.389 51 Y CB 0.594 39.031 38.460 -0.038 0.000 1.328 51 Y HN 0.233 nan 8.280 nan 0.000 0.532 52 K N 1.101 121.637 120.400 0.225 0.000 2.463 52 K HA 0.344 4.665 4.320 0.001 0.000 0.255 52 K C -1.418 175.235 176.600 0.088 0.000 0.942 52 K CA -0.585 55.765 56.287 0.105 0.000 0.814 52 K CB 1.278 33.791 32.500 0.022 0.000 1.122 52 K HN 0.910 nan 8.250 nan 0.000 0.425 53 T N 3.391 117.991 114.554 0.076 0.000 2.782 53 T HA 0.133 4.484 4.350 0.001 0.000 0.298 53 T C -0.094 174.490 174.700 -0.194 0.000 0.944 53 T CA -0.443 61.603 62.100 -0.090 0.000 1.001 53 T CB 0.431 69.232 68.868 -0.113 0.000 0.932 53 T HN 0.247 nan 8.240 nan 0.000 0.524 54 V N 6.137 125.853 119.914 -0.330 0.000 2.405 54 V HA 0.264 4.385 4.120 0.001 0.000 0.264 54 V C 0.190 176.135 176.094 -0.248 0.000 1.048 54 V CA -0.289 61.816 62.300 -0.325 0.000 0.966 54 V CB -0.234 31.293 31.823 -0.492 0.000 1.015 54 V HN 0.732 nan 8.190 nan 0.000 0.477 55 I N 8.320 128.806 120.570 -0.140 0.000 2.437 55 I HA 0.413 4.584 4.170 0.001 0.000 0.279 55 I C -1.601 174.505 176.117 -0.019 0.000 1.028 55 I CA -1.396 59.849 61.300 -0.092 0.000 1.142 55 I CB 1.389 39.316 38.000 -0.121 0.000 1.266 55 I HN 0.493 nan 8.210 nan 0.000 0.461 56 P HA 0.326 nan 4.420 nan 0.000 0.289 56 P C -0.305 177.021 177.300 0.043 0.000 1.299 56 P CA -0.579 62.545 63.100 0.040 0.000 0.766 56 P CB 0.521 32.259 31.700 0.064 0.000 1.226 57 S N 1.499 117.229 115.700 0.050 0.000 2.537 57 S HA 0.176 4.647 4.470 0.001 0.000 0.286 57 S C -1.867 172.778 174.600 0.075 0.000 1.299 57 S CA -0.447 57.784 58.200 0.051 0.000 1.067 57 S CB -0.763 62.467 63.200 0.050 0.000 0.864 57 S HN 0.396 nan 8.310 nan 0.000 0.494 58 P HA 0.061 nan 4.420 nan 0.000 0.276 58 P C -0.967 176.416 177.300 0.139 0.000 1.230 58 P CA -0.362 62.795 63.100 0.096 0.000 0.776 58 P CB 0.272 32.011 31.700 0.065 0.000 0.888 59 Y N 4.040 124.370 120.300 0.050 0.000 2.613 59 Y HA 0.203 4.753 4.550 0.001 0.000 0.354 59 Y C -0.365 175.584 175.900 0.083 0.000 1.063 59 Y CA -0.544 57.593 58.100 0.063 0.000 1.384 59 Y CB -0.104 38.390 38.460 0.058 0.000 1.199 59 Y HN 0.041 nan 8.280 nan 0.000 0.517 60 V N 7.805 127.600 119.914 -0.197 0.000 2.339 60 V HA 0.121 4.242 4.120 0.001 0.000 0.261 60 V C 0.202 176.092 176.094 -0.339 0.000 1.058 60 V CA -0.681 61.524 62.300 -0.159 0.000 0.897 60 V CB 0.309 32.145 31.823 0.022 0.000 1.052 60 V HN 0.565 nan 8.190 nan 0.000 0.480 61 K N 4.515 124.618 120.400 -0.495 0.000 2.250 61 K HA 0.297 4.618 4.320 0.001 0.000 0.285 61 K C -0.456 176.052 176.600 -0.152 0.000 1.097 61 K CA -0.485 55.545 56.287 -0.429 0.000 0.913 61 K CB 0.175 32.457 32.500 -0.363 0.000 1.179 61 K HN 0.725 nan 8.250 nan 0.000 0.462 62 c N 3.102 121.632 118.600 -0.116 0.000 2.585 62 c HA 0.096 4.666 4.570 0.001 0.000 0.406 62 c C 1.152 175.226 174.090 -0.026 0.000 1.312 62 c CA -0.700 55.583 56.329 -0.078 0.000 1.924 62 c CB -0.904 41.516 42.510 -0.150 0.000 2.578 62 c HN 1.080 nan 8.230 nan 0.000 0.580 63 c N 2.674 121.278 118.600 0.008 0.000 4.358 63 c HA -0.046 4.525 4.570 0.001 0.000 0.287 63 c C 0.962 175.070 174.090 0.030 0.000 1.414 63 c CA 0.844 57.197 56.329 0.039 0.000 1.949 63 c CB -2.678 39.885 42.510 0.088 0.000 1.274 63 c HN 1.315 nan 8.230 nan 0.000 0.793 64 G N -1.364 107.445 108.800 0.016 0.000 2.682 64 G HA2 0.680 4.640 3.960 0.001 0.000 0.290 64 G HA3 0.680 4.640 3.960 0.001 0.000 0.290 64 G C -1.076 173.838 174.900 0.023 0.000 1.425 64 G CA 0.168 45.283 45.100 0.025 0.000 0.807 64 G HN 0.220 nan 8.290 nan 0.000 0.482 65 T N 0.937 115.515 114.554 0.040 0.000 2.756 65 T HA 0.645 4.995 4.350 0.001 0.000 0.290 65 T C 0.511 175.256 174.700 0.076 0.000 0.985 65 T CA 0.066 62.192 62.100 0.043 0.000 0.955 65 T CB 1.237 70.125 68.868 0.034 0.000 0.930 65 T HN 0.950 nan 8.240 nan 0.000 0.451 66 A N 3.580 126.456 122.820 0.092 0.000 2.351 66 A HA 0.550 4.871 4.320 0.001 0.000 0.257 66 A C 0.158 177.805 177.584 0.105 0.000 1.087 66 A CA -0.507 51.637 52.037 0.179 0.000 0.798 66 A CB 0.386 19.534 19.000 0.247 0.000 1.033 66 A HN 0.821 nan 8.150 nan 0.000 0.488 67 E N 0.321 120.581 120.200 0.100 0.000 2.234 67 E HA 0.322 4.673 4.350 0.001 0.000 0.266 67 E C -1.408 175.216 176.600 0.040 0.000 0.877 67 E CA -0.584 55.844 56.400 0.048 0.000 0.758 67 E CB 1.729 31.449 29.700 0.034 0.000 1.170 67 E HN 0.664 nan 8.360 nan 0.000 0.415 68 c N 3.628 122.243 118.600 0.025 0.000 2.576 68 c HA 0.170 4.740 4.570 0.001 0.000 0.401 68 c C 0.241 174.360 174.090 0.049 0.000 1.314 68 c CA -0.388 55.965 56.329 0.040 0.000 1.855 68 c CB -0.913 41.604 42.510 0.012 0.000 2.537 68 c HN 0.606 nan 8.230 nan 0.000 0.578 69 K N 1.960 122.402 120.400 0.071 0.000 2.182 69 K HA 0.463 4.783 4.320 0.001 0.000 0.262 69 K C -0.943 175.682 176.600 0.043 0.000 0.957 69 K CA -0.468 55.837 56.287 0.030 0.000 0.842 69 K CB 1.337 33.827 32.500 -0.017 0.000 1.099 69 K HN 0.558 nan 8.250 nan 0.000 0.438 70 D N 2.604 123.002 120.400 -0.004 0.000 2.342 70 D HA 0.022 4.663 4.640 0.001 0.000 0.260 70 D C -0.803 175.381 176.300 -0.193 0.000 1.278 70 D CA -0.020 53.962 54.000 -0.031 0.000 0.910 70 D CB 0.554 41.344 40.800 -0.016 0.000 1.079 70 D HN 0.260 nan 8.370 nan 0.000 0.496 71 K N 3.200 123.307 120.400 -0.488 0.000 2.185 71 K HA 0.192 4.513 4.320 0.001 0.000 0.269 71 K C -0.327 175.981 176.600 -0.487 0.000 0.987 71 K CA -0.915 54.972 56.287 -0.667 0.000 0.865 71 K CB 1.339 33.123 32.500 -1.193 0.000 1.090 71 K HN 0.335 nan 8.250 nan 0.000 0.450 72 N N 3.917 122.439 118.700 -0.298 0.000 3.050 72 N HA 0.120 4.860 4.740 0.001 0.000 0.289 72 N C -1.303 174.094 175.510 -0.189 0.000 1.209 72 N CA 0.130 53.070 53.050 -0.183 0.000 1.154 72 N CB -0.305 38.108 38.487 -0.123 0.000 1.444 72 N HN 0.384 nan 8.380 nan 0.000 0.529 73 L N 1.873 122.985 121.223 -0.185 0.000 2.388 73 L HA 0.609 4.949 4.340 0.001 0.000 0.264 73 L C -2.180 174.690 176.870 -0.001 0.000 0.998 73 L CA -2.309 52.446 54.840 -0.142 0.000 0.817 73 L CB 2.291 44.185 42.059 -0.275 0.000 1.338 73 L HN 0.234 nan 8.230 nan 0.000 0.414 74 P HA 0.123 nan 4.420 nan 0.000 0.271 74 P C -0.674 176.632 177.300 0.009 0.000 1.220 74 P CA 0.074 63.168 63.100 -0.009 0.000 0.768 74 P CB 0.402 32.081 31.700 -0.036 0.000 0.848 75 D N 0.410 120.780 120.400 -0.050 0.000 2.772 75 D HA -0.248 4.393 4.640 0.001 0.000 0.233 75 D C -0.442 175.861 176.300 0.004 0.000 1.143 75 D CA 0.720 54.678 54.000 -0.070 0.000 0.700 75 D CB -1.535 39.166 40.800 -0.166 0.000 1.076 75 D HN 0.438 nan 8.370 nan 0.000 0.430 76 Y N 0.855 121.131 120.300 -0.040 0.000 2.650 76 Y HA 0.227 4.778 4.550 0.001 0.000 0.331 76 Y C 0.169 176.051 175.900 -0.029 0.000 1.165 76 Y CA 0.288 58.378 58.100 -0.017 0.000 1.473 76 Y CB 0.553 38.992 38.460 -0.035 0.000 1.224 76 Y HN -0.132 nan 8.280 nan 0.000 0.533 77 S N 5.525 120.832 115.700 -0.656 0.000 2.532 77 S HA 0.570 5.040 4.470 0.001 0.000 0.299 77 S C -1.438 172.764 174.600 -0.663 0.000 1.105 77 S CA -0.741 57.163 58.200 -0.493 0.000 1.018 77 S CB 1.344 64.391 63.200 -0.254 0.000 1.021 77 S HN 0.774 nan 8.310 nan 0.000 0.483 78 c N 3.495 121.836 118.600 -0.432 0.000 2.686 78 c HA 0.796 5.366 4.570 0.001 0.000 0.318 78 c C -1.179 172.792 174.090 -0.199 0.000 1.160 78 c CA -0.480 55.676 56.329 -0.288 0.000 1.396 78 c CB 0.757 43.161 42.510 -0.177 0.000 1.924 78 c HN 1.023 nan 8.230 nan 0.000 0.471 79 K N 4.269 124.530 120.400 -0.232 0.000 2.550 79 K HA 0.653 4.973 4.320 0.001 0.000 0.252 79 K C -1.655 174.579 176.600 -0.610 0.000 0.943 79 K CA -0.464 55.560 56.287 -0.438 0.000 0.806 79 K CB 1.968 34.143 32.500 -0.542 0.000 1.289 79 K HN 0.519 nan 8.250 nan 0.000 0.435 80 V N 5.118 124.714 119.914 -0.531 0.000 2.350 80 V HA 0.433 4.553 4.120 0.001 0.000 0.276 80 V C -0.836 174.978 176.094 -0.467 0.000 1.028 80 V CA -0.541 61.543 62.300 -0.360 0.000 0.860 80 V CB 0.454 32.199 31.823 -0.131 0.000 0.990 80 V HN 0.531 nan 8.190 nan 0.000 0.453 81 F N 3.080 123.038 119.950 0.014 0.000 2.404 81 F HA 0.511 5.038 4.527 0.001 0.000 0.354 81 F C 1.014 176.824 175.800 0.017 0.000 1.122 81 F CA -0.641 57.367 58.000 0.013 0.000 1.080 81 F CB 1.446 40.451 39.000 0.009 0.000 1.131 81 F HN 0.525 nan 8.300 nan 0.000 0.471 82 T N -1.083 113.568 114.554 0.162 0.000 2.918 82 T HA 0.544 4.894 4.350 0.001 0.000 0.283 82 T C 0.887 175.652 174.700 0.107 0.000 1.001 82 T CA -0.251 61.911 62.100 0.103 0.000 1.041 82 T CB 1.457 70.363 68.868 0.063 0.000 1.028 82 T HN 1.231 nan 8.240 nan 0.000 0.511 83 G N 0.533 109.383 108.800 0.083 0.000 2.246 83 G HA2 -0.127 3.834 3.960 0.001 0.000 0.273 83 G HA3 -0.127 3.834 3.960 0.001 0.000 0.273 83 G C 0.011 174.970 174.900 0.099 0.000 1.055 83 G CA -0.048 45.099 45.100 0.078 0.000 0.851 83 G HN 1.829 nan 8.290 nan 0.000 0.500 84 V N -2.669 117.312 119.914 0.111 0.000 2.394 84 V HA 0.744 4.865 4.120 0.001 0.000 0.282 84 V C -0.128 176.053 176.094 0.145 0.000 1.031 84 V CA -1.550 60.822 62.300 0.120 0.000 0.881 84 V CB 1.650 33.535 31.823 0.103 0.000 0.982 84 V HN 0.539 nan 8.190 nan 0.000 0.451 85 Y N 7.482 127.786 120.300 0.007 0.000 2.863 85 Y HA 0.586 5.137 4.550 0.002 0.000 0.348 85 Y C -2.494 173.359 175.900 -0.078 0.000 1.028 85 Y CA -2.625 55.439 58.100 -0.059 0.000 1.213 85 Y CB 1.581 40.001 38.460 -0.068 0.000 1.120 85 Y HN 0.634 nan 8.280 nan 0.000 0.598 86 P HA 0.213 nan 4.420 nan 0.000 0.278 86 P C -1.129 176.023 177.300 -0.247 0.000 1.238 86 P CA 0.120 63.166 63.100 -0.090 0.000 0.794 86 P CB 1.219 32.900 31.700 -0.032 0.000 0.955 87 F N 1.437 121.376 119.950 -0.017 0.000 2.469 87 F HA 0.487 5.014 4.527 0.001 0.000 0.332 87 F C 1.002 176.814 175.800 0.020 0.000 1.103 87 F CA -0.545 57.454 58.000 -0.002 0.000 0.979 87 F CB 1.711 40.724 39.000 0.022 0.000 1.137 87 F HN 0.117 nan 8.300 nan 0.000 0.463 88 M N 1.410 121.148 119.600 0.231 0.000 2.840 88 M HA 0.164 4.644 4.480 0.001 0.000 0.283 88 M C 0.597 177.038 176.300 0.236 0.000 1.136 88 M CA -0.706 54.717 55.300 0.205 0.000 0.857 88 M CB 1.398 34.118 32.600 0.200 0.000 1.644 88 M HN 0.856 nan 8.290 nan 0.000 0.520 89 W N 0.850 122.199 121.300 0.082 0.000 2.318 89 W HA -0.092 4.570 4.660 0.004 0.000 0.313 89 W C 1.135 177.701 176.519 0.079 0.000 1.221 89 W CA 2.048 59.433 57.345 0.066 0.000 1.266 89 W CB -0.320 29.166 29.460 0.045 0.000 1.150 89 W HN 0.557 nan 8.180 nan 0.000 0.496 90 G N -0.177 108.496 108.800 -0.212 0.000 3.959 90 G HA2 0.469 4.430 3.960 0.001 0.000 0.298 90 G HA3 0.469 4.430 3.960 0.001 0.000 0.298 90 G C 0.246 175.059 174.900 -0.146 0.000 1.211 90 G CA 0.120 44.909 45.100 -0.518 0.000 1.001 90 G HN 0.811 nan 8.290 nan 0.000 0.561 91 G N -0.445 108.351 108.800 -0.006 0.000 2.500 91 G HA2 0.382 4.343 3.960 0.001 0.000 0.209 91 G HA3 0.382 4.343 3.960 0.001 0.000 0.209 91 G C 0.241 175.243 174.900 0.171 0.000 1.283 91 G CA -0.295 44.909 45.100 0.173 0.000 0.960 91 G HN 1.396 nan 8.290 nan 0.000 0.528 92 A N -0.914 121.866 122.820 -0.068 0.000 2.477 92 A HA 0.531 4.852 4.320 0.001 0.000 0.246 92 A C 0.733 178.167 177.584 -0.249 0.000 1.078 92 A CA 1.159 52.877 52.037 -0.531 0.000 0.770 92 A CB 0.337 18.866 19.000 -0.785 0.000 1.011 92 A HN 1.861 nan 8.150 nan 0.000 0.494 93 Y N 1.825 121.900 120.300 -0.373 0.000 2.337 93 Y HA 0.016 4.567 4.550 0.001 0.000 0.293 93 Y C 0.851 176.634 175.900 -0.195 0.000 1.123 93 Y CA 0.459 58.437 58.100 -0.203 0.000 1.201 93 Y CB -0.007 38.361 38.460 -0.154 0.000 1.011 93 Y HN 0.572 nan 8.280 nan 0.000 0.545 94 c N 0.781 119.159 118.600 -0.370 0.000 2.358 94 c HA 0.185 4.756 4.570 0.001 0.000 0.342 94 c C 1.535 175.518 174.090 -0.178 0.000 1.234 94 c CA -1.102 55.042 56.329 -0.309 0.000 1.969 94 c CB 0.033 42.400 42.510 -0.238 0.000 2.346 94 c HN 0.587 nan 8.230 nan 0.000 0.525 95 F N 1.603 121.443 119.950 -0.182 0.000 2.206 95 F HA 0.088 4.616 4.527 0.001 0.000 0.298 95 F C 1.347 177.138 175.800 -0.014 0.000 1.090 95 F CA 0.561 58.506 58.000 -0.090 0.000 1.323 95 F CB -0.188 38.763 39.000 -0.082 0.000 1.028 95 F HN 0.486 nan 8.300 nan 0.000 0.492 96 c N 2.821 121.318 118.600 -0.172 0.000 2.605 96 c HA 0.105 4.676 4.570 0.001 0.000 0.404 96 c C 1.480 175.571 174.090 0.002 0.000 1.284 96 c CA -0.643 55.568 56.329 -0.197 0.000 2.199 96 c CB 0.561 43.045 42.510 -0.043 0.000 2.647 96 c HN 0.480 nan 8.230 nan 0.000 0.604 97 D N 0.868 121.246 120.400 -0.038 0.000 2.216 97 D HA 0.019 4.659 4.640 0.001 0.000 0.208 97 D C 1.665 177.969 176.300 0.007 0.000 0.960 97 D CA 1.197 55.186 54.000 -0.017 0.000 0.861 97 D CB -0.155 40.540 40.800 -0.175 0.000 0.985 97 D HN 0.659 nan 8.370 nan 0.000 0.493 98 A N 1.410 124.224 122.820 -0.010 0.000 2.901 98 A HA 0.033 4.354 4.320 0.001 0.000 0.212 98 A C 0.894 178.496 177.584 0.030 0.000 2.026 98 A CA -0.029 52.009 52.037 0.003 0.000 0.806 98 A CB -0.760 18.230 19.000 -0.017 0.000 1.353 98 A HN -0.031 nan 8.150 nan 0.000 0.496 99 E N 2.178 122.391 120.200 0.021 0.000 3.603 99 E HA 0.017 4.368 4.350 0.001 0.000 0.281 99 E C -0.841 175.777 176.600 0.029 0.000 1.407 99 E CA 0.088 56.503 56.400 0.026 0.000 1.463 99 E CB -0.809 28.904 29.700 0.022 0.000 1.211 99 E HN 0.324 nan 8.360 nan 0.000 0.440 100 N N 1.074 119.797 118.700 0.038 0.000 2.399 100 N HA 0.297 5.038 4.740 0.001 0.000 0.295 100 N C -0.377 175.154 175.510 0.035 0.000 1.048 100 N CA -0.381 52.685 53.050 0.026 0.000 0.886 100 N CB 1.913 40.415 38.487 0.024 0.000 1.185 100 N HN 0.118 nan 8.380 nan 0.000 0.487 101 T N -1.873 112.689 114.554 0.013 0.000 2.907 101 T HA 0.380 4.731 4.350 0.001 0.000 0.292 101 T C -0.600 174.112 174.700 0.019 0.000 1.043 101 T CA -0.901 61.219 62.100 0.033 0.000 1.003 101 T CB 2.461 71.345 68.868 0.027 0.000 1.084 101 T HN 0.381 nan 8.240 nan 0.000 0.483 102 Q N 1.720 121.577 119.800 0.094 0.000 2.333 102 Q HA 0.534 4.875 4.340 0.001 0.000 0.268 102 Q C -1.606 174.489 176.000 0.159 0.000 1.007 102 Q CA -0.907 54.966 55.803 0.117 0.000 0.810 102 Q CB 1.716 30.552 28.738 0.162 0.000 1.264 102 Q HN 0.791 nan 8.270 nan 0.000 0.452 103 L N 3.241 124.546 121.223 0.136 0.000 2.255 103 L HA 0.414 4.755 4.340 0.001 0.000 0.289 103 L C -0.959 175.998 176.870 0.144 0.000 1.046 103 L CA 0.015 54.937 54.840 0.136 0.000 0.816 103 L CB 1.342 43.543 42.059 0.236 0.000 1.197 103 L HN 0.514 nan 8.230 nan 0.000 0.427 104 S N 4.324 120.098 115.700 0.122 0.000 2.457 104 S HA 0.412 4.882 4.470 0.001 0.000 0.289 104 S C -0.528 174.083 174.600 0.019 0.000 1.163 104 S CA -0.525 57.751 58.200 0.126 0.000 1.078 104 S CB 0.957 64.324 63.200 0.278 0.000 0.987 104 S HN 0.623 nan 8.310 nan 0.000 0.482 105 E N 1.226 121.430 120.200 0.006 0.000 2.238 105 E HA 0.741 5.092 4.350 0.001 0.000 0.267 105 E C -0.983 175.570 176.600 -0.078 0.000 0.887 105 E CA -0.705 55.665 56.400 -0.050 0.000 0.769 105 E CB 1.898 31.638 29.700 0.066 0.000 1.187 105 E HN 0.678 nan 8.360 nan 0.000 0.416 106 A N 3.117 125.837 122.820 -0.166 0.000 2.577 106 A HA 0.523 4.844 4.320 0.001 0.000 0.297 106 A C -1.589 175.953 177.584 -0.070 0.000 1.060 106 A CA -0.799 51.147 52.037 -0.151 0.000 0.697 106 A CB 1.429 20.280 19.000 -0.248 0.000 1.281 106 A HN 0.753 nan 8.150 nan 0.000 0.402 107 H N -0.412 118.610 119.070 -0.081 0.000 3.037 107 H HA 0.762 5.318 4.556 0.001 0.000 0.355 107 H C -2.100 173.192 175.328 -0.060 0.000 1.263 107 H CA -0.868 55.169 56.048 -0.019 0.000 1.129 107 H CB 1.227 31.066 29.762 0.128 0.000 1.861 107 H HN 0.536 nan 8.280 nan 0.000 0.546 108 V N 2.204 122.102 119.914 -0.027 0.000 2.483 108 V HA 0.336 4.457 4.120 0.001 0.000 0.295 108 V C 0.065 176.171 176.094 0.020 0.000 1.035 108 V CA -0.360 61.879 62.300 -0.100 0.000 0.896 108 V CB 1.306 33.004 31.823 -0.208 0.000 0.986 108 V HN 0.928 nan 8.190 nan 0.000 0.447 109 E N 3.130 123.332 120.200 0.004 0.000 2.460 109 E HA 0.514 4.865 4.350 0.001 0.000 0.277 109 E C -1.118 175.506 176.600 0.040 0.000 1.010 109 E CA -1.203 55.227 56.400 0.050 0.000 0.838 109 E CB 1.686 31.449 29.700 0.105 0.000 1.448 109 E HN 0.325 nan 8.360 nan 0.000 0.462 110 K N 0.909 121.328 120.400 0.031 0.000 2.448 110 K HA 0.083 4.404 4.320 0.001 0.000 0.278 110 K C -0.121 176.488 176.600 0.016 0.000 1.009 110 K CA 0.157 56.454 56.287 0.016 0.000 0.995 110 K CB 1.068 33.567 32.500 -0.002 0.000 0.917 110 K HN 0.457 nan 8.250 nan 0.000 0.481 111 S N 2.086 117.793 115.700 0.011 0.000 2.632 111 S HA 0.032 4.502 4.470 0.001 0.000 0.267 111 S C 0.764 175.368 174.600 0.006 0.000 1.276 111 S CA -0.412 57.794 58.200 0.009 0.000 0.998 111 S CB 0.851 64.054 63.200 0.005 0.000 0.953 111 S HN 0.531 nan 8.310 nan 0.000 0.547 112 E N 1.194 121.402 120.200 0.013 0.000 2.265 112 E HA -0.093 4.257 4.350 0.001 0.000 0.196 112 E C 2.044 178.659 176.600 0.026 0.000 0.996 112 E CA 1.400 57.810 56.400 0.016 0.000 0.832 112 E CB -0.146 29.566 29.700 0.019 0.000 0.756 112 E HN 0.686 nan 8.360 nan 0.000 0.491 113 S N -0.500 115.222 115.700 0.037 0.000 2.453 113 S HA -0.126 4.344 4.470 0.001 0.000 0.231 113 S C 2.011 176.655 174.600 0.073 0.000 1.005 113 S CA 0.580 58.820 58.200 0.068 0.000 0.949 113 S CB -0.603 62.650 63.200 0.087 0.000 0.774 113 S HN 0.351 nan 8.310 nan 0.000 0.510 114 c N 2.002 120.613 118.600 0.017 0.000 2.403 114 c HA -0.031 4.540 4.570 0.001 0.000 0.282 114 c C 2.665 176.730 174.090 -0.041 0.000 1.297 114 c CA 1.016 57.329 56.329 -0.026 0.000 1.785 114 c CB -1.122 41.341 42.510 -0.078 0.000 1.963 114 c HN 0.645 nan 8.230 nan 0.000 0.507 115 K N -0.385 120.004 120.400 -0.019 0.000 2.228 115 K HA -0.048 4.273 4.320 0.001 0.000 0.202 115 K C 1.890 178.580 176.600 0.149 0.000 1.051 115 K CA 1.350 57.615 56.287 -0.037 0.000 0.960 115 K CB -0.059 32.428 32.500 -0.022 0.000 0.743 115 K HN 0.503 nan 8.250 nan 0.000 0.458 116 T N 0.257 114.935 114.554 0.207 0.000 3.044 116 T HA 0.065 4.416 4.350 0.001 0.000 0.237 116 T C 0.253 175.143 174.700 0.317 0.000 1.001 116 T CA 0.475 62.718 62.100 0.238 0.000 1.160 116 T CB 0.299 69.255 68.868 0.148 0.000 0.889 116 T HN -0.036 nan 8.240 nan 0.000 0.442 117 E N 1.864 122.257 120.200 0.322 0.000 2.063 117 E HA 0.493 4.843 4.350 0.001 0.000 0.265 117 E C -1.178 175.622 176.600 0.335 0.000 0.919 117 E CA -0.406 56.230 56.400 0.394 0.000 0.756 117 E CB 0.695 30.650 29.700 0.426 0.000 1.120 117 E HN 0.513 nan 8.360 nan 0.000 0.414 118 F N -0.107 119.961 119.950 0.197 0.000 2.693 118 F HA 0.783 5.310 4.527 0.001 0.000 0.309 118 F C -1.548 174.451 175.800 0.332 0.000 1.129 118 F CA -1.326 56.629 58.000 -0.075 0.000 0.948 118 F CB 1.062 39.995 39.000 -0.110 0.000 1.315 118 F HN 0.202 nan 8.300 nan 0.000 0.447 119 A N 1.593 124.602 122.820 0.314 0.000 2.342 119 A HA 0.786 5.106 4.320 0.001 0.000 0.323 119 A C -1.067 176.625 177.584 0.180 0.000 1.125 119 A CA -0.757 51.498 52.037 0.363 0.000 0.785 119 A CB 1.189 20.443 19.000 0.424 0.000 1.221 119 A HN 0.773 nan 8.150 nan 0.000 0.463 120 S N 0.954 116.715 115.700 0.102 0.000 2.451 120 S HA 0.630 5.101 4.470 0.001 0.000 0.301 120 S C 0.038 174.403 174.600 -0.391 0.000 1.116 120 S CA -0.275 57.829 58.200 -0.160 0.000 1.093 120 S CB 1.538 64.626 63.200 -0.187 0.000 1.017 120 S HN 1.234 nan 8.310 nan 0.000 0.482 121 A N 3.495 125.862 122.820 -0.755 0.000 2.260 121 A HA 0.667 4.987 4.320 0.001 0.000 0.312 121 A C -1.167 175.927 177.584 -0.817 0.000 1.321 121 A CA -0.344 51.040 52.037 -1.090 0.000 0.928 121 A CB -0.148 17.578 19.000 -2.123 0.000 1.158 121 A HN 0.738 nan 8.150 nan 0.000 0.542 122 Y N 0.787 120.965 120.300 -0.204 0.000 2.487 122 Y HA 0.538 5.089 4.550 0.001 0.000 0.337 122 Y C 0.761 176.758 175.900 0.162 0.000 1.076 122 Y CA -0.648 57.443 58.100 -0.016 0.000 1.115 122 Y CB 1.752 40.181 38.460 -0.050 0.000 1.235 122 Y HN 0.590 nan 8.280 nan 0.000 0.468 123 R N 1.733 122.424 120.500 0.319 0.000 2.215 123 R HA 0.663 5.004 4.340 0.001 0.000 0.337 123 R C -0.899 175.449 176.300 0.079 0.000 1.010 123 R CA -0.662 55.594 56.100 0.260 0.000 0.871 123 R CB 0.893 31.377 30.300 0.306 0.000 1.134 123 R HN 0.725 nan 8.270 nan 0.000 0.477 124 A N 4.769 127.601 122.820 0.020 0.000 2.289 124 A HA 0.365 4.686 4.320 0.001 0.000 0.298 124 A C -0.598 176.934 177.584 -0.086 0.000 1.208 124 A CA -0.461 51.474 52.037 -0.170 0.000 0.845 124 A CB 0.360 19.283 19.000 -0.129 0.000 1.125 124 A HN 0.876 nan 8.150 nan 0.000 0.517 125 H N -0.198 118.862 119.070 -0.017 0.000 3.029 125 H HA 0.483 5.040 4.556 0.001 0.000 0.358 125 H C -0.825 174.493 175.328 -0.017 0.000 1.129 125 H CA -0.268 55.775 56.048 -0.009 0.000 1.230 125 H CB 0.332 30.094 29.762 0.000 0.000 1.827 125 H HN 0.640 nan 8.280 nan 0.000 0.530 126 T N 0.953 115.568 114.554 0.101 0.000 2.109 126 T HA -0.093 4.257 4.350 0.001 0.000 0.561 126 T C 0.417 175.124 174.700 0.012 0.000 0.876 126 T CA 0.769 62.903 62.100 0.056 0.000 2.982 126 T CB -1.452 67.459 68.868 0.072 0.000 1.780 126 T HN 1.004 nan 8.240 nan 0.000 0.436 127 A N 3.089 125.915 122.820 0.010 0.000 2.409 127 A HA 0.618 4.938 4.320 0.001 0.000 0.262 127 A C 0.788 178.389 177.584 0.028 0.000 1.113 127 A CA -0.057 51.986 52.037 0.011 0.000 0.790 127 A CB 0.751 19.773 19.000 0.037 0.000 1.046 127 A HN 0.972 nan 8.150 nan 0.000 0.496 128 S N 1.740 117.461 115.700 0.036 0.000 2.430 128 S HA 0.538 5.009 4.470 0.001 0.000 0.289 128 S C 0.229 174.908 174.600 0.133 0.000 1.143 128 S CA -0.101 58.145 58.200 0.077 0.000 1.067 128 S CB -0.011 63.236 63.200 0.078 0.000 0.964 128 S HN 1.314 nan 8.310 nan 0.000 0.485 129 A N 4.322 127.226 122.820 0.141 0.000 2.331 129 A HA 0.699 5.020 4.320 0.001 0.000 0.283 129 A C 0.174 177.846 177.584 0.146 0.000 1.142 129 A CA -0.537 51.572 52.037 0.120 0.000 0.812 129 A CB 0.442 19.496 19.000 0.091 0.000 1.074 129 A HN 1.117 nan 8.150 nan 0.000 0.497 130 S N 0.575 116.290 115.700 0.025 0.000 2.546 130 S HA 0.860 5.331 4.470 0.001 0.000 0.274 130 S C -0.627 173.930 174.600 -0.072 0.000 1.121 130 S CA -0.101 58.029 58.200 -0.116 0.000 0.887 130 S CB 1.741 64.726 63.200 -0.358 0.000 1.094 130 S HN 2.051 nan 8.310 nan 0.000 0.474 131 A N 1.692 124.469 122.820 -0.071 0.000 2.449 131 A HA 0.811 5.132 4.320 0.001 0.000 0.302 131 A C -0.890 176.659 177.584 -0.059 0.000 1.048 131 A CA -0.861 51.152 52.037 -0.040 0.000 0.708 131 A CB 1.655 20.654 19.000 -0.002 0.000 1.274 131 A HN 0.847 nan 8.150 nan 0.000 0.410 132 K N 1.877 122.246 120.400 -0.050 0.000 2.367 132 K HA 0.594 4.914 4.320 0.001 0.000 0.263 132 K C -1.860 174.710 176.600 -0.050 0.000 1.000 132 K CA -0.459 55.791 56.287 -0.061 0.000 0.891 132 K CB 0.916 33.383 32.500 -0.054 0.000 1.117 132 K HN 0.600 nan 8.250 nan 0.000 0.443 133 L N 4.148 125.323 121.223 -0.079 0.000 2.362 133 L HA 0.462 4.802 4.340 0.001 0.000 0.275 133 L C -0.795 176.018 176.870 -0.094 0.000 0.998 133 L CA -0.488 54.313 54.840 -0.066 0.000 0.820 133 L CB 1.531 43.552 42.059 -0.063 0.000 1.270 133 L HN 0.575 nan 8.230 nan 0.000 0.415 134 R N 4.346 124.822 120.500 -0.041 0.000 2.221 134 R HA 0.676 5.017 4.340 0.001 0.000 0.327 134 R C -1.754 174.547 176.300 0.001 0.000 1.033 134 R CA -0.472 55.609 56.100 -0.031 0.000 0.887 134 R CB 1.010 31.305 30.300 -0.008 0.000 1.057 134 R HN 0.557 nan 8.270 nan 0.000 0.455 135 V N 6.574 126.487 119.914 -0.001 0.000 2.487 135 V HA 0.263 4.383 4.120 0.001 0.000 0.298 135 V C 0.075 176.238 176.094 0.116 0.000 1.028 135 V CA -0.847 61.501 62.300 0.081 0.000 0.860 135 V CB 1.731 33.625 31.823 0.119 0.000 0.991 135 V HN 0.746 nan 8.190 nan 0.000 0.427 136 L N 5.582 126.881 121.223 0.126 0.000 2.401 136 L HA 0.367 4.708 4.340 0.001 0.000 0.283 136 L C -1.115 175.852 176.870 0.162 0.000 1.151 136 L CA -0.203 54.702 54.840 0.108 0.000 0.942 136 L CB -0.145 41.954 42.059 0.067 0.000 1.283 136 L HN 0.738 nan 8.230 nan 0.000 0.442 137 Y N 4.082 124.400 120.300 0.030 0.000 2.328 137 Y HA 0.231 4.781 4.550 0.001 0.000 0.333 137 Y C 0.321 176.221 175.900 -0.001 0.000 0.958 137 Y CA -0.760 57.355 58.100 0.025 0.000 1.167 137 Y CB 0.785 39.288 38.460 0.071 0.000 1.151 137 Y HN 0.607 nan 8.280 nan 0.000 0.470 138 Q N 4.391 123.954 119.800 -0.394 0.000 2.468 138 Q HA -0.237 4.103 4.340 0.001 0.000 0.289 138 Q C 1.002 176.923 176.000 -0.131 0.000 1.299 138 Q CA 1.014 56.624 55.803 -0.321 0.000 0.838 138 Q CB -1.626 26.875 28.738 -0.394 0.000 1.195 138 Q HN 1.341 nan 8.270 nan 0.000 0.456 139 G N -0.723 108.027 108.800 -0.084 0.000 2.168 139 G HA2 -0.309 3.652 3.960 0.001 0.000 0.263 139 G HA3 -0.309 3.652 3.960 0.001 0.000 0.263 139 G C -0.121 174.771 174.900 -0.014 0.000 0.977 139 G CA 0.367 45.441 45.100 -0.043 0.000 0.659 139 G HN 0.440 nan 8.290 nan 0.000 0.533 140 N N 0.109 118.815 118.700 0.010 0.000 2.240 140 N HA 0.303 5.044 4.740 0.001 0.000 0.302 140 N C -1.197 174.348 175.510 0.058 0.000 1.106 140 N CA -0.792 52.278 53.050 0.032 0.000 0.778 140 N CB 1.092 39.603 38.487 0.039 0.000 1.431 140 N HN 0.045 nan 8.380 nan 0.000 0.479 141 N N 1.748 120.472 118.700 0.040 0.000 2.422 141 N HA 0.317 5.058 4.740 0.001 0.000 0.264 141 N C -0.232 175.294 175.510 0.027 0.000 1.063 141 N CA -0.153 52.919 53.050 0.036 0.000 0.959 141 N CB 1.072 39.569 38.487 0.017 0.000 1.087 141 N HN 0.510 nan 8.380 nan 0.000 0.483 142 I N -1.232 119.352 120.570 0.024 0.000 2.493 142 I HA 0.515 4.686 4.170 0.001 0.000 0.298 142 I C -0.221 175.841 176.117 -0.092 0.000 0.998 142 I CA -0.627 60.658 61.300 -0.025 0.000 1.137 142 I CB 1.914 39.904 38.000 -0.017 0.000 1.310 142 I HN 0.046 nan 8.210 nan 0.000 0.445 143 T N 5.383 119.872 114.554 -0.109 0.000 2.758 143 T HA 0.538 4.889 4.350 0.001 0.000 0.285 143 T C -0.270 174.311 174.700 -0.199 0.000 0.981 143 T CA -0.457 61.563 62.100 -0.133 0.000 0.965 143 T CB 1.501 70.320 68.868 -0.082 0.000 0.927 143 T HN 0.429 nan 8.240 nan 0.000 0.448 144 V N 4.023 123.773 119.914 -0.273 0.000 2.409 144 V HA 0.441 4.561 4.120 0.001 0.000 0.291 144 V C 0.132 176.109 176.094 -0.194 0.000 1.020 144 V CA -0.754 61.350 62.300 -0.327 0.000 0.848 144 V CB 1.719 33.133 31.823 -0.681 0.000 0.990 144 V HN 0.956 nan 8.190 nan 0.000 0.430 145 T N 4.716 119.192 114.554 -0.130 0.000 2.788 145 T HA 0.782 5.133 4.350 0.001 0.000 0.296 145 T C -0.045 174.629 174.700 -0.042 0.000 1.009 145 T CA -0.231 61.814 62.100 -0.092 0.000 0.949 145 T CB 1.285 70.101 68.868 -0.086 0.000 0.946 145 T HN 0.956 nan 8.240 nan 0.000 0.453 146 A N 2.888 125.695 122.820 -0.022 0.000 2.556 146 A HA 0.738 5.059 4.320 0.001 0.000 0.294 146 A C -1.619 176.007 177.584 0.071 0.000 1.091 146 A CA -0.897 51.231 52.037 0.152 0.000 0.704 146 A CB 1.003 20.096 19.000 0.155 0.000 1.300 146 A HN 0.698 nan 8.150 nan 0.000 0.406 147 Y N 0.747 121.177 120.300 0.217 0.000 2.402 147 Y HA 0.347 4.898 4.550 0.001 0.000 0.333 147 Y C 1.299 177.248 175.900 0.083 0.000 1.076 147 Y CA 0.923 59.051 58.100 0.047 0.000 1.299 147 Y CB 1.136 39.535 38.460 -0.102 0.000 1.197 147 Y HN 0.744 nan 8.280 nan 0.000 0.517 148 A N 3.264 126.193 122.820 0.182 0.000 3.033 148 A HA 0.030 4.351 4.320 0.001 0.000 0.250 148 A C 0.919 178.570 177.584 0.112 0.000 1.633 148 A CA 0.203 52.314 52.037 0.123 0.000 1.290 148 A CB -1.467 17.581 19.000 0.080 0.000 1.048 148 A HN 1.003 nan 8.150 nan 0.000 0.648 149 N N -1.400 117.378 118.700 0.129 0.000 2.294 149 N HA 0.327 5.068 4.740 0.001 0.000 0.186 149 N C 1.053 176.604 175.510 0.068 0.000 1.107 149 N CA 0.522 53.621 53.050 0.083 0.000 0.884 149 N CB 0.297 38.819 38.487 0.059 0.000 1.030 149 N HN 0.515 nan 8.380 nan 0.000 0.482 150 G N 0.614 109.466 108.800 0.087 0.000 2.143 150 G HA2 -0.278 3.683 3.960 0.001 0.000 0.249 150 G HA3 -0.278 3.683 3.960 0.001 0.000 0.249 150 G C -0.104 174.834 174.900 0.062 0.000 0.981 150 G CA 0.478 45.617 45.100 0.064 0.000 0.665 150 G HN 0.542 nan 8.290 nan 0.000 0.528 151 D N -0.916 119.537 120.400 0.089 0.000 2.908 151 D HA 0.368 5.009 4.640 0.001 0.000 0.361 151 D C -0.351 176.042 176.300 0.156 0.000 1.416 151 D CA -0.432 53.617 54.000 0.082 0.000 0.796 151 D CB 0.073 40.900 40.800 0.044 0.000 1.185 151 D HN 0.381 nan 8.370 nan 0.000 0.451 152 H N -0.076 119.029 119.070 0.058 0.000 3.162 152 H HA 0.636 5.193 4.556 0.001 0.000 0.309 152 H C -1.249 174.130 175.328 0.085 0.000 1.156 152 H CA -0.565 55.534 56.048 0.085 0.000 1.586 152 H CB 0.588 30.445 29.762 0.158 0.000 1.740 152 H HN 0.050 nan 8.280 nan 0.000 0.525 153 A N 4.395 127.115 122.820 -0.166 0.000 2.309 153 A HA 0.564 4.885 4.320 0.001 0.000 0.290 153 A C -0.680 176.754 177.584 -0.250 0.000 1.206 153 A CA -0.450 51.500 52.037 -0.146 0.000 0.850 153 A CB 0.338 19.300 19.000 -0.062 0.000 1.118 153 A HN 0.423 nan 8.150 nan 0.000 0.523 154 V N 3.380 123.204 119.914 -0.151 0.000 2.444 154 V HA 0.384 4.504 4.120 0.001 0.000 0.294 154 V C 0.034 176.153 176.094 0.042 0.000 1.022 154 V CA -0.354 61.882 62.300 -0.106 0.000 0.850 154 V CB 1.788 33.533 31.823 -0.130 0.000 0.992 154 V HN 0.900 nan 8.190 nan 0.000 0.426 155 T N 4.851 119.416 114.554 0.019 0.000 2.743 155 T HA 0.581 4.932 4.350 0.001 0.000 0.292 155 T C -0.327 174.397 174.700 0.040 0.000 0.972 155 T CA -0.342 61.788 62.100 0.051 0.000 0.967 155 T CB 1.222 70.097 68.868 0.011 0.000 0.926 155 T HN 0.338 nan 8.240 nan 0.000 0.459 156 V N 4.481 124.440 119.914 0.075 0.000 2.483 156 V HA 0.452 4.573 4.120 0.001 0.000 0.297 156 V C 0.208 176.301 176.094 -0.002 0.000 1.027 156 V CA -1.205 61.103 62.300 0.013 0.000 0.855 156 V CB 1.446 33.230 31.823 -0.066 0.000 0.995 156 V HN 0.881 nan 8.190 nan 0.000 0.424 157 K N 3.084 123.489 120.400 0.007 0.000 3.096 157 K HA -0.237 4.084 4.320 0.001 0.000 0.266 157 K C 0.466 177.086 176.600 0.034 0.000 1.043 157 K CA 1.114 57.426 56.287 0.042 0.000 0.758 157 K CB -1.351 31.218 32.500 0.115 0.000 1.260 157 K HN 1.023 nan 8.250 nan 0.000 0.481 158 D N -3.365 117.043 120.400 0.014 0.000 2.946 158 D HA -0.229 4.411 4.640 0.001 0.000 0.202 158 D C -0.304 175.975 176.300 -0.036 0.000 1.068 158 D CA 1.634 55.639 54.000 0.007 0.000 1.011 158 D CB -0.552 40.268 40.800 0.034 0.000 1.105 158 D HN 0.599 nan 8.370 nan 0.000 0.425 159 A N 0.716 123.471 122.820 -0.108 0.000 2.252 159 A HA 0.471 4.792 4.320 0.001 0.000 0.309 159 A C 0.224 177.695 177.584 -0.189 0.000 1.285 159 A CA -0.340 51.554 52.037 -0.239 0.000 0.900 159 A CB 0.821 19.504 19.000 -0.528 0.000 1.157 159 A HN 0.175 nan 8.150 nan 0.000 0.536 160 K N 2.908 123.182 120.400 -0.209 0.000 2.312 160 K HA 0.427 4.748 4.320 0.001 0.000 0.287 160 K C -1.587 174.868 176.600 -0.242 0.000 1.062 160 K CA 0.041 56.254 56.287 -0.124 0.000 0.934 160 K CB 0.250 32.697 32.500 -0.087 0.000 1.027 160 K HN 0.553 nan 8.250 nan 0.000 0.478 161 F N 5.200 125.099 119.950 -0.084 0.000 2.444 161 F HA 0.425 4.953 4.527 0.001 0.000 0.342 161 F C 0.062 175.828 175.800 -0.058 0.000 1.121 161 F CA -0.793 57.168 58.000 -0.065 0.000 0.997 161 F CB 1.238 40.197 39.000 -0.069 0.000 1.130 161 F HN 0.272 nan 8.300 nan 0.000 0.454 162 I N 4.478 125.116 120.570 0.113 0.000 2.420 162 I HA 0.326 4.497 4.170 0.001 0.000 0.282 162 I C -1.003 175.172 176.117 0.098 0.000 1.019 162 I CA -0.668 60.678 61.300 0.077 0.000 1.130 162 I CB 1.492 39.507 38.000 0.025 0.000 1.262 162 I HN 0.202 nan 8.210 nan 0.000 0.454 163 V N 6.056 126.039 119.914 0.115 0.000 2.439 163 V HA 0.843 4.964 4.120 0.001 0.000 0.282 163 V C 0.781 176.928 176.094 0.088 0.000 1.039 163 V CA 0.160 62.522 62.300 0.103 0.000 0.913 163 V CB 0.835 32.719 31.823 0.102 0.000 0.983 163 V HN 1.054 nan 8.190 nan 0.000 0.460 164 G N 6.645 115.482 108.800 0.062 0.000 2.660 164 G HA2 -0.103 3.858 3.960 0.001 0.000 0.215 164 G HA3 -0.103 3.858 3.960 0.001 0.000 0.215 164 G C -2.888 172.033 174.900 0.035 0.000 1.345 164 G CA -0.455 44.674 45.100 0.048 0.000 0.877 164 G HN 0.707 nan 8.290 nan 0.000 0.549 165 P HA 0.364 nan 4.420 nan 0.000 0.275 165 P C 0.312 177.626 177.300 0.024 0.000 1.228 165 P CA -0.268 62.851 63.100 0.032 0.000 0.786 165 P CB 0.488 32.203 31.700 0.025 0.000 0.927 166 M N 2.072 121.689 119.600 0.029 0.000 2.260 166 M HA -0.042 4.438 4.480 0.001 0.000 0.348 166 M C 1.809 178.116 176.300 0.011 0.000 1.342 166 M CA 0.616 55.928 55.300 0.020 0.000 1.040 166 M CB -0.226 32.393 32.600 0.031 0.000 1.810 166 M HN 0.505 nan 8.290 nan 0.000 0.453 167 S N 1.504 117.202 115.700 -0.004 0.000 2.402 167 S HA -0.049 4.422 4.470 0.001 0.000 0.229 167 S C 0.980 175.576 174.600 -0.006 0.000 1.021 167 S CA 0.626 58.819 58.200 -0.011 0.000 0.974 167 S CB 0.061 63.245 63.200 -0.026 0.000 0.800 167 S HN 0.694 nan 8.310 nan 0.000 0.484 168 S N 0.138 115.833 115.700 -0.008 0.000 2.449 168 S HA 0.722 5.193 4.470 0.001 0.000 0.310 168 S C 0.266 174.901 174.600 0.057 0.000 1.096 168 S CA -0.321 57.885 58.200 0.011 0.000 1.095 168 S CB 1.385 64.554 63.200 -0.052 0.000 1.007 168 S HN 0.537 nan 8.310 nan 0.000 0.474 169 A N 4.525 127.396 122.820 0.084 0.000 2.379 169 A HA 0.236 4.557 4.320 0.001 0.000 0.236 169 A C 0.148 177.801 177.584 0.115 0.000 1.272 169 A CA -0.645 51.442 52.037 0.083 0.000 0.886 169 A CB -0.369 18.667 19.000 0.060 0.000 0.962 169 A HN 0.857 nan 8.150 nan 0.000 0.504 170 W N 0.643 121.923 121.300 -0.034 0.000 2.223 170 W HA 0.395 5.055 4.660 0.001 0.000 0.334 170 W C 0.231 176.745 176.519 -0.008 0.000 1.334 170 W CA 1.434 58.766 57.345 -0.023 0.000 1.246 170 W CB 0.533 29.949 29.460 -0.073 0.000 1.184 170 W HN 0.082 nan 8.180 nan 0.000 0.563 171 T N 7.400 121.437 114.554 -0.863 0.000 2.916 171 T HA 0.314 4.665 4.350 0.001 0.000 0.298 171 T C -1.584 172.249 174.700 -1.446 0.000 1.031 171 T CA -1.806 59.796 62.100 -0.830 0.000 0.993 171 T CB 1.742 70.451 68.868 -0.264 0.000 1.045 171 T HN 0.400 nan 8.240 nan 0.000 0.454 172 P HA 0.123 nan 4.420 nan 0.000 0.233 172 P C -0.048 176.880 177.300 -0.619 0.000 1.167 172 P CA 0.270 62.797 63.100 -0.954 0.000 0.770 172 P CB -0.083 31.236 31.700 -0.635 0.000 0.837 173 F N 0.932 120.715 119.950 -0.278 0.000 2.396 173 F HA 0.268 4.796 4.527 0.001 0.000 0.343 173 F C 1.226 176.944 175.800 -0.136 0.000 1.104 173 F CA -0.550 57.362 58.000 -0.147 0.000 1.161 173 F CB 0.198 39.130 39.000 -0.114 0.000 1.146 173 F HN -0.245 nan 8.300 nan 0.000 0.522 174 D N 0.523 120.996 120.400 0.121 0.000 2.478 174 D HA 0.036 4.676 4.640 0.001 0.000 0.274 174 D C 1.135 177.482 176.300 0.078 0.000 1.234 174 D CA -0.186 53.853 54.000 0.065 0.000 1.069 174 D CB 0.438 41.275 40.800 0.061 0.000 1.113 174 D HN 0.474 nan 8.370 nan 0.000 0.571 175 N N -0.424 118.310 118.700 0.056 0.000 2.188 175 N HA -0.113 4.628 4.740 0.001 0.000 0.184 175 N C -0.334 175.223 175.510 0.078 0.000 1.018 175 N CA 1.252 54.341 53.050 0.065 0.000 0.858 175 N CB 0.269 38.783 38.487 0.045 0.000 0.989 175 N HN 0.123 nan 8.380 nan 0.000 0.426 176 K N 0.242 120.675 120.400 0.055 0.000 2.358 176 K HA 0.359 4.680 4.320 0.001 0.000 0.260 176 K C -0.973 175.754 176.600 0.212 0.000 0.956 176 K CA -0.675 55.660 56.287 0.080 0.000 0.834 176 K CB 1.833 34.179 32.500 -0.256 0.000 1.102 176 K HN 0.191 nan 8.250 nan 0.000 0.431 177 I N -0.975 119.799 120.570 0.341 0.000 2.785 177 I HA 0.594 4.765 4.170 0.001 0.000 0.302 177 I C -0.891 175.396 176.117 0.284 0.000 1.069 177 I CA -1.173 60.303 61.300 0.293 0.000 1.045 177 I CB 2.050 40.176 38.000 0.211 0.000 1.236 177 I HN 0.098 nan 8.210 nan 0.000 0.429 178 V N 5.033 125.095 119.914 0.247 0.000 2.487 178 V HA 0.516 4.637 4.120 0.001 0.000 0.298 178 V C -0.310 175.994 176.094 0.350 0.000 1.028 178 V CA -0.615 61.784 62.300 0.165 0.000 0.860 178 V CB 1.836 33.599 31.823 -0.100 0.000 0.991 178 V HN 0.595 nan 8.190 nan 0.000 0.427 179 V N 5.373 125.486 119.914 0.333 0.000 2.409 179 V HA 0.439 4.560 4.120 0.001 0.000 0.291 179 V C -1.127 175.210 176.094 0.405 0.000 1.020 179 V CA -0.740 61.785 62.300 0.374 0.000 0.848 179 V CB 1.547 33.569 31.823 0.332 0.000 0.990 179 V HN 0.794 nan 8.190 nan 0.000 0.430 180 Y N 5.556 126.070 120.300 0.357 0.000 2.363 180 Y HA 0.516 5.067 4.550 0.001 0.000 0.325 180 Y C 0.623 176.629 175.900 0.177 0.000 0.984 180 Y CA -0.914 57.370 58.100 0.306 0.000 1.248 180 Y CB 0.633 39.437 38.460 0.572 0.000 1.116 180 Y HN 0.789 nan 8.280 nan 0.000 0.470 181 K N 2.515 122.665 120.400 -0.417 0.000 3.860 181 K HA -0.297 4.023 4.320 0.001 0.000 0.215 181 K C 1.031 177.554 176.600 -0.129 0.000 0.729 181 K CA 1.948 58.016 56.287 -0.366 0.000 0.634 181 K CB -1.593 30.578 32.500 -0.549 0.000 0.774 181 K HN 0.813 nan 8.250 nan 0.000 0.793 182 G N 1.465 110.217 108.800 -0.080 0.000 3.233 182 G HA2 0.123 4.083 3.960 0.001 0.000 0.234 182 G HA3 0.123 4.083 3.960 0.001 0.000 0.234 182 G C -0.499 174.423 174.900 0.037 0.000 1.137 182 G CA -0.001 45.093 45.100 -0.011 0.000 0.763 182 G HN 0.329 nan 8.290 nan 0.000 0.549 183 D N 0.484 120.944 120.400 0.101 0.000 2.375 183 D HA 0.450 5.091 4.640 0.001 0.000 0.247 183 D C -0.809 175.586 176.300 0.157 0.000 1.061 183 D CA -0.156 53.910 54.000 0.109 0.000 0.834 183 D CB 2.994 43.923 40.800 0.215 0.000 1.247 183 D HN -0.164 nan 8.370 nan 0.000 0.489 184 V N 2.585 122.501 119.914 0.002 0.000 2.555 184 V HA 0.403 4.524 4.120 0.001 0.000 0.302 184 V C -1.002 175.054 176.094 -0.064 0.000 1.038 184 V CA -0.687 61.687 62.300 0.124 0.000 0.887 184 V CB 1.206 33.162 31.823 0.223 0.000 0.991 184 V HN 0.432 nan 8.190 nan 0.000 0.434 185 Y N 1.805 122.266 120.300 0.269 0.000 2.425 185 Y HA 0.461 5.012 4.550 0.001 0.000 0.344 185 Y C 0.355 176.375 175.900 0.200 0.000 0.969 185 Y CA -0.953 57.289 58.100 0.237 0.000 1.052 185 Y CB 1.754 40.402 38.460 0.312 0.000 1.215 185 Y HN 0.492 nan 8.280 nan 0.000 0.451 186 N N 4.132 123.008 118.700 0.293 0.000 2.402 186 N HA 0.253 4.994 4.740 0.001 0.000 0.252 186 N C -1.020 174.603 175.510 0.188 0.000 1.118 186 N CA 0.167 53.345 53.050 0.213 0.000 0.945 186 N CB 0.511 39.085 38.487 0.145 0.000 1.147 186 N HN 0.643 nan 8.380 nan 0.000 0.495 187 M N 1.478 121.176 119.600 0.163 0.000 2.324 187 M HA 0.133 4.614 4.480 0.001 0.000 0.288 187 M C -1.268 175.068 176.300 0.060 0.000 1.097 187 M CA -0.710 54.647 55.300 0.095 0.000 0.928 187 M CB 1.745 34.349 32.600 0.007 0.000 1.648 187 M HN 0.202 nan 8.290 nan 0.000 0.460 188 D N 4.815 125.217 120.400 0.003 0.000 2.608 188 D HA 0.158 4.799 4.640 0.001 0.000 0.224 188 D C -0.625 175.639 176.300 -0.060 0.000 1.123 188 D CA -0.029 53.918 54.000 -0.087 0.000 1.030 188 D CB -0.345 40.430 40.800 -0.042 0.000 1.093 188 D HN 0.345 nan 8.370 nan 0.000 0.497 189 Y N 0.973 121.298 120.300 0.041 0.000 2.578 189 Y HA 0.337 4.888 4.550 0.002 0.000 0.339 189 Y C -2.152 173.874 175.900 0.211 0.000 1.231 189 Y CA -2.568 55.608 58.100 0.128 0.000 1.461 189 Y CB -0.767 37.801 38.460 0.181 0.000 1.323 189 Y HN 0.155 nan 8.280 nan 0.000 0.590 190 P HA 0.131 nan 4.420 nan 0.000 0.271 190 P C -2.576 174.941 177.300 0.362 0.000 1.218 190 P CA -1.248 62.015 63.100 0.271 0.000 0.780 190 P CB 0.702 32.517 31.700 0.193 0.000 0.901 191 P HA 0.103 nan 4.420 nan 0.000 0.273 191 P C -0.159 177.174 177.300 0.055 0.000 1.250 191 P CA -0.345 62.905 63.100 0.251 0.000 0.793 191 P CB 0.414 32.194 31.700 0.133 0.000 1.011 192 F N 0.605 120.512 119.950 -0.073 0.000 2.578 192 F HA 0.299 4.827 4.527 0.001 0.000 0.381 192 F C 1.571 177.106 175.800 -0.442 0.000 1.069 192 F CA 1.887 59.688 58.000 -0.333 0.000 1.231 192 F CB -0.409 38.495 39.000 -0.161 0.000 1.086 192 F HN 0.697 nan 8.300 nan 0.000 0.564 193 G N 3.632 111.707 108.800 -1.209 0.000 2.136 193 G HA2 -0.152 3.809 3.960 0.001 0.000 0.242 193 G HA3 -0.152 3.809 3.960 0.001 0.000 0.242 193 G C 0.270 174.586 174.900 -0.972 0.000 0.989 193 G CA 0.173 44.376 45.100 -1.494 0.000 0.682 193 G HN 1.519 nan 8.290 nan 0.000 0.522 194 A N -0.644 121.781 122.820 -0.659 0.000 2.628 194 A HA 0.724 5.045 4.320 0.001 0.000 0.267 194 A C 1.284 178.826 177.584 -0.069 0.000 1.159 194 A CA 1.242 53.143 52.037 -0.227 0.000 0.972 194 A CB 0.247 19.180 19.000 -0.112 0.000 1.211 194 A HN 1.810 nan 8.150 nan 0.000 0.576 195 G N 0.427 109.202 108.800 -0.042 0.000 2.398 195 G HA2 0.423 4.384 3.960 0.001 0.000 0.246 195 G HA3 0.423 4.384 3.960 0.001 0.000 0.246 195 G C -0.005 174.974 174.900 0.131 0.000 1.289 195 G CA -0.274 44.882 45.100 0.093 0.000 0.869 195 G HN 0.460 nan 8.290 nan 0.000 0.543 196 R N 2.372 122.926 120.500 0.091 0.000 2.536 196 R HA 0.313 4.654 4.340 0.001 0.000 0.279 196 R C -2.434 173.889 176.300 0.039 0.000 1.001 196 R CA -1.567 54.571 56.100 0.064 0.000 1.027 196 R CB 1.387 31.729 30.300 0.070 0.000 1.096 196 R HN 0.321 nan 8.270 nan 0.000 0.502 197 P HA 0.042 nan 4.420 nan 0.000 0.271 197 P C 0.407 177.717 177.300 0.017 0.000 1.216 197 P CA 0.392 63.486 63.100 -0.010 0.000 0.776 197 P CB 0.758 32.438 31.700 -0.035 0.000 0.881 198 G N 0.594 109.421 108.800 0.044 0.000 2.189 198 G HA2 -0.215 3.745 3.960 0.001 0.000 0.267 198 G HA3 -0.215 3.745 3.960 0.001 0.000 0.267 198 G C 0.114 175.048 174.900 0.057 0.000 0.975 198 G CA -0.007 45.111 45.100 0.029 0.000 0.644 198 G HN 0.553 nan 8.290 nan 0.000 0.537 199 Q N -1.343 118.534 119.800 0.127 0.000 2.445 199 Q HA 0.563 4.904 4.340 0.001 0.000 0.281 199 Q C -0.233 175.927 176.000 0.267 0.000 1.101 199 Q CA -1.212 54.724 55.803 0.222 0.000 0.833 199 Q CB 1.219 30.068 28.738 0.184 0.000 1.416 199 Q HN 0.292 nan 8.270 nan 0.000 0.451 200 F N 0.876 120.932 119.950 0.175 0.000 2.571 200 F HA 0.239 4.767 4.527 0.001 0.000 0.390 200 F C 1.167 177.030 175.800 0.105 0.000 1.043 200 F CA 1.977 60.039 58.000 0.104 0.000 1.164 200 F CB 0.007 38.974 39.000 -0.054 0.000 1.049 200 F HN 0.789 nan 8.300 nan 0.000 0.552 201 G N 4.062 112.713 108.800 -0.249 0.000 2.148 201 G HA2 -0.310 3.651 3.960 0.001 0.000 0.203 201 G HA3 -0.310 3.651 3.960 0.001 0.000 0.203 201 G C 0.684 175.537 174.900 -0.078 0.000 0.993 201 G CA 0.242 45.241 45.100 -0.168 0.000 0.661 201 G HN 0.780 nan 8.290 nan 0.000 0.518 202 D N -0.173 120.211 120.400 -0.026 0.000 2.182 202 D HA 0.011 4.651 4.640 0.001 0.000 0.201 202 D C 1.147 177.364 176.300 -0.138 0.000 0.986 202 D CA 1.273 55.250 54.000 -0.038 0.000 0.847 202 D CB 0.438 41.256 40.800 0.030 0.000 0.942 202 D HN 0.743 nan 8.370 nan 0.000 0.467 203 I N -0.326 120.181 120.570 -0.105 0.000 2.466 203 I HA 0.253 4.424 4.170 0.001 0.000 0.289 203 I C -1.511 174.514 176.117 -0.153 0.000 1.026 203 I CA -0.591 60.628 61.300 -0.134 0.000 1.078 203 I CB 1.595 39.572 38.000 -0.038 0.000 1.249 203 I HN -0.228 nan 8.210 nan 0.000 0.429 204 Q N 5.034 124.719 119.800 -0.193 0.000 2.321 204 Q HA 0.488 4.828 4.340 0.001 0.000 0.270 204 Q C -1.269 174.739 176.000 0.014 0.000 1.032 204 Q CA -0.682 54.952 55.803 -0.283 0.000 0.784 204 Q CB 2.349 30.546 28.738 -0.902 0.000 1.264 204 Q HN 0.587 nan 8.270 nan 0.000 0.448 205 S N 1.680 117.513 115.700 0.222 0.000 2.605 205 S HA 0.306 4.776 4.470 0.001 0.000 0.308 205 S C 0.672 175.455 174.600 0.305 0.000 1.113 205 S CA -0.554 57.812 58.200 0.276 0.000 1.049 205 S CB 0.713 63.962 63.200 0.081 0.000 1.001 205 S HN 0.639 nan 8.310 nan 0.000 0.480 206 R N 1.717 122.339 120.500 0.202 0.000 2.103 206 R HA -0.051 4.290 4.340 0.001 0.000 0.242 206 R C 0.912 177.204 176.300 -0.013 0.000 1.142 206 R CA 1.525 57.617 56.100 -0.013 0.000 0.960 206 R CB -0.725 29.418 30.300 -0.263 0.000 0.858 206 R HN 0.819 nan 8.270 nan 0.000 0.439 207 T N -3.123 111.413 114.554 -0.031 0.000 2.896 207 T HA 0.327 4.677 4.350 0.001 0.000 0.297 207 T C -2.352 172.284 174.700 -0.108 0.000 1.108 207 T CA -1.815 60.244 62.100 -0.069 0.000 1.004 207 T CB 3.016 71.846 68.868 -0.064 0.000 1.159 207 T HN -0.171 nan 8.240 nan 0.000 0.499 208 P HA 0.069 nan 4.420 nan 0.000 0.226 208 P C 0.569 177.764 177.300 -0.175 0.000 1.153 208 P CA 0.835 63.767 63.100 -0.279 0.000 0.777 208 P CB 0.211 31.605 31.700 -0.511 0.000 0.794 209 E N -0.593 119.537 120.200 -0.117 0.000 2.472 209 E HA 0.063 4.413 4.350 0.001 0.000 0.196 209 E C 0.769 177.338 176.600 -0.052 0.000 1.033 209 E CA -0.049 56.305 56.400 -0.076 0.000 0.886 209 E CB -0.323 29.340 29.700 -0.061 0.000 0.944 209 E HN 0.039 nan 8.360 nan 0.000 0.492 210 S N 0.983 116.655 115.700 -0.048 0.000 2.563 210 S HA -0.059 4.412 4.470 0.001 0.000 0.294 210 S C 1.141 175.734 174.600 -0.012 0.000 1.279 210 S CA -0.009 58.175 58.200 -0.026 0.000 1.069 210 S CB 0.406 63.599 63.200 -0.012 0.000 0.828 210 S HN 0.017 nan 8.310 nan 0.000 0.497 211 K N 2.982 123.377 120.400 -0.007 0.000 2.098 211 K HA 0.041 4.362 4.320 0.001 0.000 0.203 211 K C -0.156 176.452 176.600 0.014 0.000 1.051 211 K CA 0.878 57.164 56.287 -0.001 0.000 0.957 211 K CB -0.394 32.101 32.500 -0.007 0.000 0.738 211 K HN 0.676 nan 8.250 nan 0.000 0.447 212 D N 1.051 121.465 120.400 0.024 0.000 2.264 212 D HA 0.192 4.833 4.640 0.001 0.000 0.250 212 D C -0.339 176.021 176.300 0.100 0.000 1.113 212 D CA -0.322 53.708 54.000 0.050 0.000 0.871 212 D CB 1.578 42.406 40.800 0.047 0.000 1.167 212 D HN -0.120 nan 8.370 nan 0.000 0.447 213 V N -0.289 119.689 119.914 0.106 0.000 2.962 213 V HA 0.546 4.667 4.120 0.001 0.000 0.313 213 V C -1.172 174.983 176.094 0.102 0.000 1.099 213 V CA -1.242 61.136 62.300 0.130 0.000 0.971 213 V CB 1.435 33.289 31.823 0.052 0.000 1.028 213 V HN 0.503 nan 8.190 nan 0.000 0.430 214 Y N 2.839 123.074 120.300 -0.108 0.000 2.308 214 Y HA 0.803 5.354 4.550 0.001 0.000 0.329 214 Y C 0.054 175.811 175.900 -0.238 0.000 1.111 214 Y CA -0.047 57.900 58.100 -0.256 0.000 1.179 214 Y CB 1.183 39.248 38.460 -0.658 0.000 1.201 214 Y HN 1.227 nan 8.280 nan 0.000 0.483 215 A N 5.173 127.410 122.820 -0.971 0.000 2.427 215 A HA 0.538 4.859 4.320 0.001 0.000 0.298 215 A C -1.688 175.383 177.584 -0.855 0.000 1.036 215 A CA -0.796 50.778 52.037 -0.772 0.000 0.701 215 A CB 1.095 19.855 19.000 -0.399 0.000 1.250 215 A HN 0.733 nan 8.150 nan 0.000 0.412 216 N N 1.281 119.596 118.700 -0.642 0.000 2.685 216 N HA 0.261 5.002 4.740 0.001 0.000 0.252 216 N C 0.106 175.455 175.510 -0.269 0.000 1.261 216 N CA 0.352 53.168 53.050 -0.389 0.000 0.768 216 N CB 1.219 39.544 38.487 -0.270 0.000 1.304 216 N HN 0.632 nan 8.380 nan 0.000 0.536 217 T N -1.264 113.115 114.554 -0.291 0.000 3.040 217 T HA 0.168 4.518 4.350 0.001 0.000 0.266 217 T C 0.322 174.924 174.700 -0.162 0.000 1.005 217 T CA -0.016 61.911 62.100 -0.288 0.000 0.906 217 T CB -0.172 68.334 68.868 -0.605 0.000 1.082 217 T HN 0.418 nan 8.240 nan 0.000 0.531 218 Q N 0.454 120.179 119.800 -0.124 0.000 2.468 218 Q HA -0.119 4.222 4.340 0.001 0.000 0.289 218 Q C -0.510 175.462 176.000 -0.047 0.000 1.299 218 Q CA 0.030 55.792 55.803 -0.068 0.000 0.838 218 Q CB -1.772 26.943 28.738 -0.038 0.000 1.195 218 Q HN 0.700 nan 8.270 nan 0.000 0.456 219 L N 0.770 121.948 121.223 -0.076 0.000 2.433 219 L HA 0.241 4.581 4.340 0.001 0.000 0.275 219 L C -0.364 176.493 176.870 -0.021 0.000 1.128 219 L CA -0.137 54.676 54.840 -0.045 0.000 0.875 219 L CB 0.578 42.566 42.059 -0.119 0.000 1.171 219 L HN -0.035 nan 8.230 nan 0.000 0.463 220 V N 6.572 126.508 119.914 0.036 0.000 2.525 220 V HA 0.327 4.448 4.120 0.001 0.000 0.299 220 V C 0.023 176.172 176.094 0.092 0.000 1.034 220 V CA -0.621 61.703 62.300 0.040 0.000 0.863 220 V CB 1.786 33.629 31.823 0.034 0.000 0.999 220 V HN 0.580 nan 8.190 nan 0.000 0.423 221 L N 4.627 125.903 121.223 0.088 0.000 2.349 221 L HA 0.468 4.808 4.340 0.001 0.000 0.275 221 L C 0.292 177.285 176.870 0.204 0.000 1.115 221 L CA -0.024 54.909 54.840 0.155 0.000 0.820 221 L CB 0.830 42.978 42.059 0.149 0.000 1.135 221 L HN 0.643 nan 8.230 nan 0.000 0.445 222 Q N 2.115 121.985 119.800 0.116 0.000 2.248 222 Q HA 0.419 4.760 4.340 0.001 0.000 0.263 222 Q C -0.522 175.261 176.000 -0.361 0.000 1.007 222 Q CA -0.971 54.825 55.803 -0.012 0.000 0.877 222 Q CB 2.123 30.830 28.738 -0.052 0.000 1.315 222 Q HN 0.403 nan 8.270 nan 0.000 0.454 223 R N 2.485 122.675 120.500 -0.517 0.000 2.449 223 R HA 0.144 4.485 4.340 0.001 0.000 0.296 223 R C -2.125 173.813 176.300 -0.604 0.000 1.047 223 R CA -1.141 54.355 56.100 -1.008 0.000 1.018 223 R CB 0.290 30.324 30.300 -0.444 0.000 0.962 223 R HN 0.377 nan 8.270 nan 0.000 0.428 224 P HA 0.050 nan 4.420 nan 0.000 0.272 224 P C -0.943 176.355 177.300 -0.004 0.000 1.230 224 P CA -0.274 62.666 63.100 -0.267 0.000 0.788 224 P CB 0.790 32.359 31.700 -0.219 0.000 0.949 225 A N 2.078 125.051 122.820 0.255 0.000 2.466 225 A HA 0.416 4.737 4.320 0.001 0.000 0.238 225 A C 0.707 178.344 177.584 0.088 0.000 1.074 225 A CA -0.011 52.097 52.037 0.117 0.000 0.774 225 A CB -0.602 18.431 19.000 0.055 0.000 1.015 225 A HN 0.660 nan 8.150 nan 0.000 0.498 226 A N 1.118 123.979 122.820 0.068 0.000 2.561 226 A HA 0.455 4.776 4.320 0.001 0.000 0.251 226 A C 1.611 179.284 177.584 0.149 0.000 1.062 226 A CA 0.770 52.868 52.037 0.102 0.000 0.761 226 A CB -1.177 17.872 19.000 0.082 0.000 0.986 226 A HN 2.766 nan 8.150 nan 0.000 0.510 227 G N 2.766 111.703 108.800 0.229 0.000 2.225 227 G HA2 -0.187 3.773 3.960 0.001 0.000 0.267 227 G HA3 -0.187 3.773 3.960 0.001 0.000 0.267 227 G C 0.277 175.315 174.900 0.231 0.000 1.024 227 G CA 0.715 46.029 45.100 0.357 0.000 0.784 227 G HN 1.269 nan 8.290 nan 0.000 0.507 228 T N -0.142 114.496 114.554 0.140 0.000 2.812 228 T HA 0.515 4.866 4.350 0.001 0.000 0.282 228 T C 0.136 174.924 174.700 0.147 0.000 0.990 228 T CA -0.473 61.682 62.100 0.091 0.000 0.960 228 T CB 2.417 71.271 68.868 -0.023 0.000 0.948 228 T HN 0.464 nan 8.240 nan 0.000 0.438 229 V N 6.985 126.958 119.914 0.098 0.000 2.320 229 V HA 0.471 4.591 4.120 0.001 0.000 0.265 229 V C 0.058 176.255 176.094 0.171 0.000 1.048 229 V CA -0.457 61.892 62.300 0.082 0.000 0.865 229 V CB -0.732 31.067 31.823 -0.039 0.000 1.043 229 V HN 1.006 nan 8.190 nan 0.000 0.474 230 H N 2.807 121.869 119.070 -0.013 0.000 2.950 230 H HA 0.505 5.061 4.556 0.001 0.000 0.307 230 H C -1.860 173.477 175.328 0.016 0.000 1.403 230 H CA -1.202 54.849 56.048 0.004 0.000 1.145 230 H CB 1.809 31.573 29.762 0.004 0.000 1.844 230 H HN 0.125 nan 8.280 nan 0.000 0.515 231 V N 2.927 122.766 119.914 -0.125 0.000 2.235 231 V HA 0.280 4.400 4.120 0.001 0.000 0.266 231 V C -2.267 173.782 176.094 -0.076 0.000 1.055 231 V CA -1.167 61.056 62.300 -0.128 0.000 0.844 231 V CB 0.257 32.084 31.823 0.007 0.000 1.097 231 V HN 0.527 nan 8.190 nan 0.000 0.453 232 P HA 0.401 nan 4.420 nan 0.000 0.275 232 P C -1.188 176.150 177.300 0.063 0.000 1.227 232 P CA 0.020 63.048 63.100 -0.119 0.000 0.781 232 P CB 0.841 32.418 31.700 -0.206 0.000 0.906 233 Y N -1.521 118.751 120.300 -0.047 0.000 2.609 233 Y HA 0.637 5.188 4.550 0.001 0.000 0.336 233 Y C -1.043 174.852 175.900 -0.008 0.000 1.129 233 Y CA -1.260 56.825 58.100 -0.024 0.000 1.040 233 Y CB 0.849 39.297 38.460 -0.021 0.000 1.310 233 Y HN 0.405 nan 8.280 nan 0.000 0.460 234 S N 2.209 117.963 115.700 0.090 0.000 2.478 234 S HA 0.687 5.158 4.470 0.001 0.000 0.312 234 S C -1.054 173.620 174.600 0.123 0.000 1.094 234 S CA -0.611 57.604 58.200 0.025 0.000 1.081 234 S CB 1.828 65.035 63.200 0.012 0.000 1.007 234 S HN 0.884 nan 8.310 nan 0.000 0.475 235 Q N 1.392 121.260 119.800 0.112 0.000 2.353 235 Q HA 0.601 4.942 4.340 0.001 0.000 0.275 235 Q C -1.327 174.734 176.000 0.102 0.000 1.029 235 Q CA -0.876 55.010 55.803 0.138 0.000 0.848 235 Q CB 2.191 31.100 28.738 0.285 0.000 1.390 235 Q HN 1.045 nan 8.270 nan 0.000 0.401 236 A N 4.174 127.034 122.820 0.066 0.000 2.492 236 A HA 0.462 4.783 4.320 0.001 0.000 0.254 236 A C -2.318 175.360 177.584 0.157 0.000 1.091 236 A CA -0.823 51.250 52.037 0.061 0.000 0.768 236 A CB -0.281 18.729 19.000 0.018 0.000 1.028 236 A HN 0.434 nan 8.150 nan 0.000 0.498 237 P HA 0.047 nan 4.420 nan 0.000 0.268 237 P C 0.284 177.702 177.300 0.198 0.000 1.208 237 P CA -0.090 63.095 63.100 0.143 0.000 0.777 237 P CB 0.460 32.195 31.700 0.058 0.000 0.875 238 S N 1.452 117.230 115.700 0.130 0.000 2.784 238 S HA -0.019 4.451 4.470 0.001 0.000 0.322 238 S C 1.884 176.623 174.600 0.232 0.000 1.234 238 S CA 0.456 58.728 58.200 0.121 0.000 1.064 238 S CB -0.755 62.377 63.200 -0.114 0.000 0.787 238 S HN 0.625 nan 8.310 nan 0.000 0.506 239 G N 4.616 113.589 108.800 0.287 0.000 2.408 239 G HA2 -0.154 3.807 3.960 0.001 0.000 0.217 239 G HA3 -0.154 3.807 3.960 0.001 0.000 0.217 239 G C 0.975 176.106 174.900 0.385 0.000 1.150 239 G CA 0.692 45.975 45.100 0.305 0.000 0.776 239 G HN 0.781 nan 8.290 nan 0.000 0.542 240 F N 1.459 121.514 119.950 0.175 0.000 2.113 240 F HA 0.121 4.649 4.527 0.001 0.000 0.297 240 F C 2.566 178.503 175.800 0.227 0.000 1.103 240 F CA 1.446 59.563 58.000 0.195 0.000 1.248 240 F CB 0.002 39.051 39.000 0.082 0.000 0.999 240 F HN -0.064 nan 8.300 nan 0.000 0.475 241 K N -0.781 119.678 120.400 0.099 0.000 2.097 241 K HA -0.233 4.088 4.320 0.001 0.000 0.206 241 K C 2.071 178.664 176.600 -0.011 0.000 1.049 241 K CA 1.638 57.902 56.287 -0.038 0.000 0.933 241 K CB -0.866 31.659 32.500 0.043 0.000 0.717 241 K HN 0.390 nan 8.250 nan 0.000 0.442 242 Y N -0.103 120.202 120.300 0.009 0.000 2.200 242 Y HA -0.244 4.306 4.550 0.001 0.000 0.290 242 Y C 2.216 178.123 175.900 0.011 0.000 1.137 242 Y CA 1.427 59.539 58.100 0.021 0.000 1.163 242 Y CB -0.454 38.055 38.460 0.081 0.000 0.988 242 Y HN 0.179 nan 8.280 nan 0.000 0.518 243 W N 0.701 121.961 121.300 -0.067 0.000 2.358 243 W HA -0.212 4.449 4.660 0.001 0.000 0.303 243 W C 1.761 178.068 176.519 -0.354 0.000 1.208 243 W CA 2.017 59.269 57.345 -0.155 0.000 1.274 243 W CB -0.548 28.974 29.460 0.104 0.000 1.138 243 W HN 0.080 nan 8.180 nan 0.000 0.515 244 L N 1.165 122.042 121.223 -0.577 0.000 2.129 244 L HA -0.271 4.070 4.340 0.001 0.000 0.212 244 L C 2.569 179.042 176.870 -0.661 0.000 1.087 244 L CA 2.264 56.605 54.840 -0.831 0.000 0.757 244 L CB -0.854 40.775 42.059 -0.716 0.000 0.896 244 L HN 0.165 nan 8.230 nan 0.000 0.434 245 K N -1.272 118.822 120.400 -0.509 0.000 2.334 245 K HA -0.030 4.291 4.320 0.001 0.000 0.195 245 K C 1.454 177.787 176.600 -0.445 0.000 1.045 245 K CA 0.486 56.531 56.287 -0.405 0.000 1.004 245 K CB 0.209 32.535 32.500 -0.290 0.000 0.837 245 K HN -0.030 nan 8.250 nan 0.000 0.510 246 E N 1.423 121.280 120.200 -0.571 0.000 2.481 246 E HA 0.060 4.411 4.350 0.001 0.000 0.198 246 E C 1.487 177.809 176.600 -0.463 0.000 1.027 246 E CA -0.086 56.015 56.400 -0.499 0.000 0.900 246 E CB 0.319 29.640 29.700 -0.631 0.000 0.993 246 E HN 0.382 nan 8.360 nan 0.000 0.482 247 R N -0.439 119.609 120.500 -0.752 0.000 2.120 247 R HA 0.061 4.401 4.340 0.001 0.000 0.234 247 R C 1.187 177.283 176.300 -0.340 0.000 1.123 247 R CA 0.966 56.543 56.100 -0.872 0.000 0.975 247 R CB -0.694 28.490 30.300 -1.860 0.000 0.866 247 R HN 0.055 nan 8.270 nan 0.000 0.446 248 G N 0.825 109.484 108.800 -0.235 0.000 2.593 248 G HA2 -0.197 3.764 3.960 0.001 0.000 0.237 248 G HA3 -0.197 3.764 3.960 0.001 0.000 0.237 248 G C -0.348 174.593 174.900 0.068 0.000 1.312 248 G CA -0.103 44.957 45.100 -0.066 0.000 0.896 248 G HN 0.702 nan 8.290 nan 0.000 0.574 249 A N 0.013 122.866 122.820 0.055 0.000 2.440 249 A HA 0.700 5.020 4.320 0.001 0.000 0.251 249 A C 1.140 178.789 177.584 0.107 0.000 1.089 249 A CA 1.171 53.228 52.037 0.033 0.000 0.779 249 A CB 0.042 19.023 19.000 -0.031 0.000 1.022 249 A HN 2.414 nan 8.150 nan 0.000 0.492 250 S N 2.105 117.801 115.700 -0.005 0.000 2.634 250 S HA 0.323 4.794 4.470 0.001 0.000 0.261 250 S C 1.090 175.604 174.600 -0.144 0.000 1.271 250 S CA -0.388 57.553 58.200 -0.431 0.000 0.985 250 S CB 0.211 63.107 63.200 -0.507 0.000 0.968 250 S HN 0.561 nan 8.310 nan 0.000 0.568 251 L N 0.265 121.363 121.223 -0.207 0.000 2.187 251 L HA -0.160 4.180 4.340 0.001 0.000 0.213 251 L C 2.971 179.776 176.870 -0.109 0.000 1.100 251 L CA 1.559 56.335 54.840 -0.106 0.000 0.765 251 L CB -0.632 41.364 42.059 -0.105 0.000 0.904 251 L HN 0.815 nan 8.230 nan 0.000 0.437 252 Q N -0.553 119.151 119.800 -0.161 0.000 2.234 252 Q HA -0.217 4.124 4.340 0.001 0.000 0.206 252 Q C 1.877 177.655 176.000 -0.370 0.000 0.980 252 Q CA 1.716 57.352 55.803 -0.278 0.000 0.869 252 Q CB -0.022 28.489 28.738 -0.378 0.000 0.912 252 Q HN 0.566 nan 8.270 nan 0.000 0.436 253 H N -2.130 116.910 119.070 -0.051 0.000 2.604 253 H HA 0.177 4.734 4.556 0.001 0.000 0.273 253 H C 1.628 176.939 175.328 -0.028 0.000 0.971 253 H CA 1.430 57.458 56.048 -0.035 0.000 1.249 253 H CB 0.350 30.092 29.762 -0.033 0.000 1.449 253 H HN 0.496 nan 8.280 nan 0.000 0.512 254 T N -1.381 113.219 114.554 0.077 0.000 3.023 254 T HA 0.351 4.702 4.350 0.001 0.000 0.249 254 T C 1.241 175.958 174.700 0.027 0.000 1.050 254 T CA 0.196 62.323 62.100 0.046 0.000 1.088 254 T CB -0.114 68.785 68.868 0.053 0.000 0.946 254 T HN 0.250 nan 8.240 nan 0.000 0.480 255 A N 3.754 126.585 122.820 0.018 0.000 2.540 255 A HA 0.516 4.837 4.320 0.001 0.000 0.239 255 A C -1.956 175.673 177.584 0.074 0.000 1.061 255 A CA -1.002 51.073 52.037 0.064 0.000 0.758 255 A CB -0.385 18.632 19.000 0.028 0.000 0.991 255 A HN 0.381 nan 8.150 nan 0.000 0.502 256 P HA 0.430 nan 4.420 nan 0.000 0.277 256 P C -0.030 177.192 177.300 -0.130 0.000 1.276 256 P CA -0.403 62.577 63.100 -0.200 0.000 0.788 256 P CB -0.041 31.351 31.700 -0.513 0.000 1.114 257 F N -2.542 117.307 119.950 -0.168 0.000 3.069 257 F HA -0.191 4.336 4.527 0.001 0.000 0.285 257 F C 1.289 177.051 175.800 -0.062 0.000 0.827 257 F CA 0.813 58.714 58.000 -0.166 0.000 1.108 257 F CB -2.676 36.141 39.000 -0.306 0.000 1.252 257 F HN 0.630 nan 8.300 nan 0.000 0.483 258 G N -0.580 108.255 108.800 0.057 0.000 2.273 258 G HA2 -0.327 3.634 3.960 0.001 0.000 0.280 258 G HA3 -0.327 3.634 3.960 0.001 0.000 0.280 258 G C 0.223 175.156 174.900 0.054 0.000 1.047 258 G CA -0.209 44.915 45.100 0.039 0.000 0.869 258 G HN 0.693 nan 8.290 nan 0.000 0.502 259 c N 0.940 119.592 118.600 0.086 0.000 2.642 259 c HA 0.384 4.955 4.570 0.001 0.000 0.420 259 c C 0.718 174.805 174.090 -0.005 0.000 1.349 259 c CA -0.389 55.981 56.329 0.068 0.000 1.821 259 c CB 0.602 43.170 42.510 0.096 0.000 2.637 259 c HN 0.561 nan 8.230 nan 0.000 0.605 260 Q N 3.434 123.229 119.800 -0.009 0.000 2.314 260 Q HA 0.502 4.843 4.340 0.001 0.000 0.259 260 Q C -0.455 175.530 176.000 -0.024 0.000 0.951 260 Q CA -0.254 55.529 55.803 -0.034 0.000 0.909 260 Q CB 1.590 30.316 28.738 -0.021 0.000 1.236 260 Q HN 0.551 nan 8.270 nan 0.000 0.444 261 I N 1.739 122.283 120.570 -0.043 0.000 2.339 261 I HA 0.574 4.745 4.170 0.001 0.000 0.290 261 I C 0.035 176.163 176.117 0.019 0.000 0.994 261 I CA -0.658 60.648 61.300 0.011 0.000 1.191 261 I CB 0.952 38.954 38.000 0.003 0.000 1.343 261 I HN 0.507 nan 8.210 nan 0.000 0.458 262 A N 5.135 127.985 122.820 0.051 0.000 2.354 262 A HA 0.925 5.246 4.320 0.001 0.000 0.321 262 A C 0.034 177.633 177.584 0.025 0.000 1.125 262 A CA -0.405 51.647 52.037 0.025 0.000 0.799 262 A CB 1.597 20.605 19.000 0.014 0.000 1.293 262 A HN 0.743 nan 8.150 nan 0.000 0.452 263 T N -1.792 112.764 114.554 0.003 0.000 2.910 263 T HA 0.564 4.915 4.350 0.001 0.000 0.287 263 T C -0.015 174.670 174.700 -0.024 0.000 1.050 263 T CA -0.371 61.721 62.100 -0.014 0.000 1.011 263 T CB 0.994 69.860 68.868 -0.004 0.000 1.195 263 T HN 1.368 nan 8.240 nan 0.000 0.540 264 N N 1.926 120.605 118.700 -0.035 0.000 2.641 264 N HA -0.101 4.640 4.740 0.001 0.000 0.267 264 N C -2.388 173.102 175.510 -0.033 0.000 1.087 264 N CA 0.331 53.364 53.050 -0.028 0.000 0.731 264 N CB -0.895 37.587 38.487 -0.007 0.000 0.886 264 N HN 0.769 nan 8.380 nan 0.000 0.547 265 P HA 0.340 nan 4.420 nan 0.000 0.281 265 P C -0.241 176.992 177.300 -0.111 0.000 1.264 265 P CA -0.781 62.261 63.100 -0.097 0.000 0.824 265 P CB 0.864 32.503 31.700 -0.102 0.000 1.092 266 V N 0.189 119.989 119.914 -0.190 0.000 2.529 266 V HA 0.441 4.561 4.120 0.001 0.000 0.292 266 V C 0.197 176.182 176.094 -0.182 0.000 1.028 266 V CA -0.239 61.943 62.300 -0.198 0.000 1.074 266 V CB -0.481 31.157 31.823 -0.308 0.000 0.958 266 V HN 0.829 nan 8.190 nan 0.000 0.481 267 R N 3.723 124.231 120.500 0.014 0.000 2.680 267 R HA 0.821 5.162 4.340 0.001 0.000 0.269 267 R C -1.031 175.450 176.300 0.301 0.000 1.026 267 R CA -0.480 55.699 56.100 0.131 0.000 0.889 267 R CB 1.917 32.245 30.300 0.045 0.000 1.241 267 R HN 1.001 nan 8.270 nan 0.000 0.463 268 A N 2.202 125.207 122.820 0.309 0.000 2.249 268 A HA 0.547 4.867 4.320 0.001 0.000 0.314 268 A C -0.411 177.222 177.584 0.082 0.000 1.290 268 A CA -0.683 51.432 52.037 0.130 0.000 0.893 268 A CB 0.951 19.960 19.000 0.016 0.000 1.165 268 A HN 0.421 nan 8.150 nan 0.000 0.530 269 V N 3.396 123.341 119.914 0.051 0.000 2.435 269 V HA 0.332 4.453 4.120 0.001 0.000 0.290 269 V C -0.086 176.030 176.094 0.036 0.000 1.030 269 V CA -0.899 61.423 62.300 0.037 0.000 0.881 269 V CB 1.083 32.919 31.823 0.022 0.000 0.983 269 V HN 0.966 nan 8.190 nan 0.000 0.445 270 N N 1.444 120.167 118.700 0.039 0.000 2.738 270 N HA -0.177 4.564 4.740 0.001 0.000 0.249 270 N C -0.144 175.404 175.510 0.064 0.000 1.047 270 N CA 0.542 53.617 53.050 0.042 0.000 0.707 270 N CB -1.517 36.987 38.487 0.029 0.000 0.937 270 N HN 0.742 nan 8.380 nan 0.000 0.545 271 c N 1.058 119.711 118.600 0.088 0.000 2.520 271 c HA 0.461 5.032 4.570 0.001 0.000 0.369 271 c C 1.614 175.745 174.090 0.067 0.000 1.244 271 c CA -0.771 55.642 56.329 0.140 0.000 1.677 271 c CB -0.806 41.850 42.510 0.243 0.000 2.324 271 c HN 0.533 nan 8.230 nan 0.000 0.557 272 A N 4.104 126.970 122.820 0.076 0.000 3.026 272 A HA 0.432 4.752 4.320 0.001 0.000 0.272 272 A C 0.036 177.553 177.584 -0.111 0.000 1.782 272 A CA 0.229 52.283 52.037 0.028 0.000 1.451 272 A CB -0.220 18.826 19.000 0.076 0.000 1.081 272 A HN 0.834 nan 8.150 nan 0.000 0.611 273 V N 2.071 121.809 119.914 -0.293 0.000 2.577 273 V HA 0.717 4.837 4.120 0.001 0.000 0.303 273 V C 0.540 176.448 176.094 -0.310 0.000 1.042 273 V CA 0.921 62.850 62.300 -0.618 0.000 0.872 273 V CB 1.035 32.038 31.823 -1.366 0.000 0.998 273 V HN 2.135 nan 8.190 nan 0.000 0.423 274 G N 6.009 114.656 108.800 -0.256 0.000 2.598 274 G HA2 -0.207 3.754 3.960 0.001 0.000 0.244 274 G HA3 -0.207 3.754 3.960 0.001 0.000 0.244 274 G C -0.325 174.521 174.900 -0.091 0.000 1.302 274 G CA 0.254 45.269 45.100 -0.141 0.000 0.903 274 G HN 1.566 nan 8.290 nan 0.000 0.575 275 N N -1.119 117.540 118.700 -0.068 0.000 2.545 275 N HA 0.644 5.385 4.740 0.001 0.000 0.289 275 N C -0.608 174.876 175.510 -0.044 0.000 1.279 275 N CA -0.933 52.079 53.050 -0.062 0.000 0.824 275 N CB 2.180 40.626 38.487 -0.069 0.000 1.395 275 N HN 0.823 nan 8.380 nan 0.000 0.526 276 M N 0.640 120.213 119.600 -0.044 0.000 2.106 276 M HA 0.371 4.852 4.480 0.001 0.000 0.288 276 M C -2.980 173.308 176.300 -0.019 0.000 0.941 276 M CA -1.720 53.569 55.300 -0.019 0.000 0.934 276 M CB 2.219 34.819 32.600 0.001 0.000 1.551 276 M HN 0.316 nan 8.290 nan 0.000 0.437 277 P HA 0.388 nan 4.420 nan 0.000 0.280 277 P C -1.205 176.101 177.300 0.011 0.000 1.244 277 P CA 0.006 63.098 63.100 -0.014 0.000 0.784 277 P CB 0.661 32.351 31.700 -0.017 0.000 0.913 278 I N 1.526 122.104 120.570 0.013 0.000 2.447 278 I HA 0.288 4.458 4.170 0.001 0.000 0.287 278 I C -0.023 176.106 176.117 0.020 0.000 1.023 278 I CA -0.431 60.901 61.300 0.055 0.000 1.083 278 I CB 1.946 40.012 38.000 0.109 0.000 1.245 278 I HN 0.202 nan 8.210 nan 0.000 0.434 279 S N 7.477 123.185 115.700 0.015 0.000 2.456 279 S HA 0.715 5.186 4.470 0.001 0.000 0.316 279 S C -0.746 173.794 174.600 -0.099 0.000 1.089 279 S CA -0.442 57.728 58.200 -0.048 0.000 1.101 279 S CB 0.398 63.564 63.200 -0.055 0.000 0.995 279 S HN 0.420 nan 8.310 nan 0.000 0.468 280 I N 4.015 124.496 120.570 -0.149 0.000 2.410 280 I HA 0.341 4.512 4.170 0.001 0.000 0.286 280 I C -0.382 175.597 176.117 -0.231 0.000 1.009 280 I CA -0.575 60.509 61.300 -0.359 0.000 1.111 280 I CB 1.735 39.481 38.000 -0.422 0.000 1.262 280 I HN 0.501 nan 8.210 nan 0.000 0.443 281 D N 8.101 128.345 120.400 -0.261 0.000 2.441 281 D HA 0.328 4.969 4.640 0.001 0.000 0.221 281 D C -0.307 175.934 176.300 -0.099 0.000 1.156 281 D CA -0.306 53.611 54.000 -0.139 0.000 0.896 281 D CB 0.707 41.437 40.800 -0.116 0.000 1.028 281 D HN 0.363 nan 8.370 nan 0.000 0.509 282 I N 5.881 126.469 120.570 0.029 0.000 2.371 282 I HA 0.177 4.347 4.170 0.001 0.000 0.290 282 I C -1.746 174.479 176.117 0.180 0.000 1.028 282 I CA -1.623 59.732 61.300 0.093 0.000 1.345 282 I CB 1.196 39.273 38.000 0.129 0.000 1.407 282 I HN 0.161 nan 8.210 nan 0.000 0.501 283 P HA -0.006 nan 4.420 nan 0.000 0.272 283 P C 0.449 177.855 177.300 0.176 0.000 1.230 283 P CA -0.213 62.952 63.100 0.108 0.000 0.788 283 P CB 1.004 32.740 31.700 0.060 0.000 0.949 284 E N 1.716 122.002 120.200 0.144 0.000 2.097 284 E HA -0.233 4.118 4.350 0.001 0.000 0.196 284 E C 1.817 178.498 176.600 0.136 0.000 1.000 284 E CA 1.887 58.364 56.400 0.130 0.000 0.804 284 E CB -0.437 29.295 29.700 0.054 0.000 0.740 284 E HN 0.509 nan 8.360 nan 0.000 0.454 285 A N 0.991 123.862 122.820 0.086 0.000 1.978 285 A HA -0.113 4.208 4.320 0.001 0.000 0.220 285 A C 2.349 179.947 177.584 0.024 0.000 1.170 285 A CA 1.893 53.966 52.037 0.060 0.000 0.636 285 A CB -0.518 18.507 19.000 0.041 0.000 0.810 285 A HN 0.359 nan 8.150 nan 0.000 0.448 286 A N -1.126 121.672 122.820 -0.038 0.000 2.015 286 A HA 0.258 4.579 4.320 0.001 0.000 0.219 286 A C 0.671 178.094 177.584 -0.269 0.000 1.163 286 A CA 0.307 52.227 52.037 -0.195 0.000 0.646 286 A CB -0.402 18.415 19.000 -0.304 0.000 0.806 286 A HN 0.366 nan 8.150 nan 0.000 0.448 287 F N 0.656 120.573 119.950 -0.054 0.000 2.375 287 F HA 0.429 4.956 4.527 0.001 0.000 0.333 287 F C 0.945 176.800 175.800 0.091 0.000 1.104 287 F CA 0.275 58.251 58.000 -0.041 0.000 1.149 287 F CB 1.212 40.060 39.000 -0.254 0.000 1.190 287 F HN 0.021 nan 8.300 nan 0.000 0.533 288 T N 0.241 115.009 114.554 0.356 0.000 2.824 288 T HA 0.541 4.892 4.350 0.001 0.000 0.282 288 T C -0.277 174.569 174.700 0.245 0.000 0.993 288 T CA -1.173 61.076 62.100 0.248 0.000 0.967 288 T CB 1.219 70.153 68.868 0.109 0.000 0.960 288 T HN 0.484 nan 8.240 nan 0.000 0.441 289 R N 1.438 121.997 120.500 0.098 0.000 2.694 289 R HA 0.237 4.578 4.340 0.001 0.000 0.268 289 R C 1.999 178.241 176.300 -0.096 0.000 1.061 289 R CA -0.011 55.993 56.100 -0.160 0.000 1.133 289 R CB 0.705 30.891 30.300 -0.191 0.000 1.020 289 R HN 0.711 nan 8.270 nan 0.000 0.475 290 V N 0.557 120.386 119.914 -0.142 0.000 2.469 290 V HA -0.211 3.910 4.120 0.001 0.000 0.251 290 V C 1.777 177.837 176.094 -0.058 0.000 1.064 290 V CA 1.700 63.950 62.300 -0.083 0.000 1.066 290 V CB -0.679 31.090 31.823 -0.090 0.000 0.667 290 V HN 0.580 nan 8.190 nan 0.000 0.461 291 V N 0.736 120.610 119.914 -0.067 0.000 2.453 291 V HA -0.143 3.978 4.120 0.001 0.000 0.247 291 V C 2.443 178.521 176.094 -0.027 0.000 1.048 291 V CA 2.214 64.488 62.300 -0.044 0.000 1.049 291 V CB -0.837 30.957 31.823 -0.048 0.000 0.672 291 V HN 0.543 nan 8.190 nan 0.000 0.457 292 D N 0.442 120.827 120.400 -0.025 0.000 2.277 292 D HA 0.121 4.761 4.640 0.001 0.000 0.208 292 D C 1.000 177.300 176.300 0.001 0.000 0.962 292 D CA 0.953 54.950 54.000 -0.005 0.000 0.865 292 D CB 0.212 41.017 40.800 0.008 0.000 0.939 292 D HN 0.482 nan 8.370 nan 0.000 0.510 293 A N 1.675 124.493 122.820 -0.003 0.000 2.293 293 A HA 0.485 4.806 4.320 0.001 0.000 0.302 293 A C -2.398 175.183 177.584 -0.006 0.000 1.119 293 A CA -1.207 50.830 52.037 0.000 0.000 0.823 293 A CB 0.404 19.408 19.000 0.006 0.000 1.097 293 A HN -0.150 nan 8.150 nan 0.000 0.491 294 P HA 0.178 nan 4.420 nan 0.000 0.271 294 P C -0.326 176.968 177.300 -0.009 0.000 1.216 294 P CA 0.031 63.127 63.100 -0.006 0.000 0.776 294 P CB 0.896 32.589 31.700 -0.010 0.000 0.881 295 S N 2.705 118.406 115.700 0.001 0.000 2.499 295 S HA 0.424 4.895 4.470 0.001 0.000 0.279 295 S C -0.599 174.010 174.600 0.014 0.000 1.219 295 S CA -0.596 57.605 58.200 0.003 0.000 1.062 295 S CB -0.235 62.967 63.200 0.004 0.000 0.978 295 S HN 0.211 nan 8.310 nan 0.000 0.489 296 L N 5.476 126.704 121.223 0.010 0.000 2.287 296 L HA 0.544 4.885 4.340 0.001 0.000 0.287 296 L C 0.463 177.354 176.870 0.035 0.000 1.022 296 L CA -0.149 54.706 54.840 0.026 0.000 0.814 296 L CB 0.883 42.939 42.059 -0.005 0.000 1.217 296 L HN 0.916 nan 8.230 nan 0.000 0.420 297 T N -1.715 112.873 114.554 0.056 0.000 2.865 297 T HA 0.418 4.768 4.350 0.001 0.000 0.294 297 T C -0.269 174.463 174.700 0.054 0.000 1.119 297 T CA -0.762 61.364 62.100 0.043 0.000 1.007 297 T CB 2.173 71.059 68.868 0.031 0.000 1.225 297 T HN 0.560 nan 8.240 nan 0.000 0.515 298 D N 0.618 121.039 120.400 0.035 0.000 2.686 298 D HA -0.137 4.504 4.640 0.001 0.000 0.235 298 D C -0.325 176.000 176.300 0.042 0.000 1.160 298 D CA 0.680 54.698 54.000 0.029 0.000 0.645 298 D CB -0.799 40.013 40.800 0.019 0.000 1.039 298 D HN 0.593 nan 8.370 nan 0.000 0.423 299 M N 0.447 120.075 119.600 0.047 0.000 2.249 299 M HA 0.220 4.700 4.480 0.001 0.000 0.351 299 M C 0.675 176.995 176.300 0.034 0.000 1.180 299 M CA 0.011 55.346 55.300 0.058 0.000 1.127 299 M CB 1.749 34.385 32.600 0.059 0.000 1.546 299 M HN 0.097 nan 8.290 nan 0.000 0.461 300 S N 1.720 117.440 115.700 0.033 0.000 2.546 300 S HA 0.646 5.117 4.470 0.001 0.000 0.274 300 S C -1.212 173.392 174.600 0.006 0.000 1.121 300 S CA -0.975 57.234 58.200 0.014 0.000 0.887 300 S CB 2.044 65.250 63.200 0.010 0.000 1.094 300 S HN 0.905 nan 8.310 nan 0.000 0.474 301 c N 2.792 121.378 118.600 -0.023 0.000 2.482 301 c HA 0.845 5.416 4.570 0.001 0.000 0.317 301 c C -1.141 172.918 174.090 -0.051 0.000 1.197 301 c CA -0.149 56.148 56.329 -0.052 0.000 1.432 301 c CB 0.436 42.865 42.510 -0.135 0.000 2.062 301 c HN 1.080 nan 8.230 nan 0.000 0.471 302 E N 4.121 124.310 120.200 -0.019 0.000 2.272 302 E HA 0.616 4.966 4.350 0.001 0.000 0.269 302 E C -1.715 174.913 176.600 0.048 0.000 0.877 302 E CA -0.740 55.663 56.400 0.006 0.000 0.755 302 E CB 1.830 31.543 29.700 0.021 0.000 1.192 302 E HN 0.365 nan 8.360 nan 0.000 0.422 303 V N 4.392 124.349 119.914 0.071 0.000 2.275 303 V HA 0.187 4.308 4.120 0.001 0.000 0.272 303 V C -1.347 174.827 176.094 0.134 0.000 1.028 303 V CA -1.118 61.278 62.300 0.161 0.000 0.810 303 V CB 0.739 32.704 31.823 0.238 0.000 1.043 303 V HN 0.742 nan 8.190 nan 0.000 0.453 304 P HA 0.138 nan 4.420 nan 0.000 0.220 304 P C 0.319 177.675 177.300 0.093 0.000 1.152 304 P CA 0.730 63.884 63.100 0.090 0.000 0.812 304 P CB 0.731 32.473 31.700 0.071 0.000 0.792 305 A N -1.283 121.596 122.820 0.099 0.000 2.455 305 A HA 0.605 4.926 4.320 0.001 0.000 0.300 305 A C -1.414 176.197 177.584 0.046 0.000 1.040 305 A CA -0.474 51.608 52.037 0.075 0.000 0.697 305 A CB 1.163 20.188 19.000 0.042 0.000 1.265 305 A HN 0.200 nan 8.150 nan 0.000 0.407 306 c N 1.182 119.808 118.600 0.044 0.000 2.891 306 c HA 0.860 5.431 4.570 0.001 0.000 0.342 306 c C -0.717 173.365 174.090 -0.014 0.000 1.126 306 c CA 0.066 56.377 56.329 -0.029 0.000 1.322 306 c CB 1.204 43.753 42.510 0.065 0.000 1.763 306 c HN 0.975 nan 8.230 nan 0.000 0.491 307 T N 3.401 117.907 114.554 -0.079 0.000 2.937 307 T HA 0.355 4.706 4.350 0.001 0.000 0.297 307 T C -0.880 173.753 174.700 -0.111 0.000 0.991 307 T CA -0.270 61.772 62.100 -0.097 0.000 0.990 307 T CB 0.558 69.369 68.868 -0.095 0.000 0.991 307 T HN 0.826 nan 8.240 nan 0.000 0.440 308 H N 1.143 120.187 119.070 -0.043 0.000 3.089 308 H HA 0.660 5.217 4.556 0.001 0.000 0.262 308 H C 0.226 175.521 175.328 -0.055 0.000 1.160 308 H CA -0.585 55.433 56.048 -0.049 0.000 1.482 308 H CB 0.011 29.757 29.762 -0.026 0.000 1.511 308 H HN 0.469 nan 8.280 nan 0.000 0.483 309 S N 1.589 117.271 115.700 -0.031 0.000 2.705 309 S HA 0.334 4.805 4.470 0.001 0.000 0.280 309 S C 0.643 175.185 174.600 -0.096 0.000 1.174 309 S CA -0.535 57.627 58.200 -0.064 0.000 0.823 309 S CB 1.333 64.472 63.200 -0.101 0.000 1.162 309 S HN 0.412 nan 8.310 nan 0.000 0.487 310 S N 1.545 117.181 115.700 -0.106 0.000 2.402 310 S HA -0.017 4.453 4.470 0.001 0.000 0.229 310 S C 0.788 175.239 174.600 -0.249 0.000 1.021 310 S CA 1.317 59.429 58.200 -0.146 0.000 0.974 310 S CB -0.718 62.417 63.200 -0.108 0.000 0.800 310 S HN 0.867 nan 8.310 nan 0.000 0.484 311 D N 0.014 120.274 120.400 -0.233 0.000 2.466 311 D HA 0.091 4.732 4.640 0.001 0.000 0.262 311 D C -0.777 175.300 176.300 -0.372 0.000 1.177 311 D CA -0.677 53.144 54.000 -0.299 0.000 1.035 311 D CB 0.196 40.922 40.800 -0.122 0.000 1.105 311 D HN 0.128 nan 8.370 nan 0.000 0.551 312 F N -0.020 119.875 119.950 -0.092 0.000 2.679 312 F HA 0.323 4.850 4.527 0.001 0.000 0.351 312 F C 1.702 177.394 175.800 -0.181 0.000 1.279 312 F CA -0.390 57.531 58.000 -0.133 0.000 1.227 312 F CB 0.341 39.285 39.000 -0.094 0.000 1.623 312 F HN 0.513 nan 8.300 nan 0.000 0.666 313 G N 1.074 109.796 108.800 -0.130 0.000 2.985 313 G HA2 0.236 4.197 3.960 0.001 0.000 0.209 313 G HA3 0.236 4.197 3.960 0.001 0.000 0.209 313 G C 0.744 175.471 174.900 -0.287 0.000 1.165 313 G CA 0.100 45.102 45.100 -0.163 0.000 0.776 313 G HN 0.692 nan 8.290 nan 0.000 0.541 314 G N -0.529 107.925 108.800 -0.578 0.000 2.388 314 G HA2 0.502 4.463 3.960 0.001 0.000 0.330 314 G HA3 0.502 4.463 3.960 0.001 0.000 0.330 314 G C -1.384 173.069 174.900 -0.746 0.000 1.142 314 G CA -0.348 44.065 45.100 -1.145 0.000 0.908 314 G HN 0.113 nan 8.290 nan 0.000 0.473 315 V N 0.755 120.520 119.914 -0.248 0.000 2.588 315 V HA 0.792 4.913 4.120 0.001 0.000 0.304 315 V C 0.074 176.387 176.094 0.365 0.000 1.042 315 V CA -0.692 61.662 62.300 0.090 0.000 0.877 315 V CB 1.425 33.276 31.823 0.046 0.000 0.996 315 V HN 1.169 nan 8.190 nan 0.000 0.425 316 A N 5.647 128.699 122.820 0.387 0.000 2.374 316 A HA 0.901 5.222 4.320 0.001 0.000 0.305 316 A C -1.054 176.631 177.584 0.168 0.000 1.053 316 A CA -0.474 51.748 52.037 0.308 0.000 0.726 316 A CB 1.134 20.331 19.000 0.329 0.000 1.229 316 A HN 0.757 nan 8.150 nan 0.000 0.431 317 I N 2.874 123.511 120.570 0.112 0.000 2.330 317 I HA 0.362 4.532 4.170 0.001 0.000 0.289 317 I C -0.830 175.327 176.117 0.066 0.000 1.001 317 I CA -0.170 61.180 61.300 0.083 0.000 1.193 317 I CB 1.360 39.400 38.000 0.066 0.000 1.345 317 I HN 0.485 nan 8.210 nan 0.000 0.461 318 I N 7.013 127.633 120.570 0.084 0.000 2.354 318 I HA 0.310 4.481 4.170 0.001 0.000 0.286 318 I C -0.064 176.143 176.117 0.150 0.000 1.007 318 I CA -0.573 60.782 61.300 0.091 0.000 1.167 318 I CB 0.930 38.977 38.000 0.078 0.000 1.320 318 I HN 0.435 nan 8.210 nan 0.000 0.458 319 K N 6.369 126.828 120.400 0.098 0.000 2.174 319 K HA 0.513 4.833 4.320 0.001 0.000 0.275 319 K C -1.123 175.553 176.600 0.126 0.000 1.015 319 K CA -0.440 55.879 56.287 0.053 0.000 0.933 319 K CB 1.238 33.734 32.500 -0.007 0.000 1.025 319 K HN 0.522 nan 8.250 nan 0.000 0.463 320 Y N -1.637 118.663 120.300 0.001 0.000 2.644 320 Y HA 0.713 5.264 4.550 0.001 0.000 0.338 320 Y C -1.532 174.368 175.900 -0.000 0.000 1.119 320 Y CA -1.525 56.575 58.100 0.000 0.000 1.060 320 Y CB 1.446 39.907 38.460 0.001 0.000 1.294 320 Y HN 0.428 nan 8.280 nan 0.000 0.472 321 A N 1.548 124.476 122.820 0.180 0.000 2.466 321 A HA 0.845 5.165 4.320 0.001 0.000 0.291 321 A C -0.993 176.696 177.584 0.174 0.000 1.234 321 A CA -0.219 51.877 52.037 0.097 0.000 0.752 321 A CB -0.083 18.941 19.000 0.040 0.000 1.153 321 A HN 1.396 nan 8.150 nan 0.000 0.458 322 A N 1.571 124.525 122.820 0.223 0.000 2.312 322 A HA 0.637 4.958 4.320 0.001 0.000 0.326 322 A C 1.297 178.934 177.584 0.089 0.000 1.172 322 A CA 0.159 52.297 52.037 0.169 0.000 0.821 322 A CB 0.591 19.723 19.000 0.221 0.000 1.166 322 A HN 1.698 nan 8.150 nan 0.000 0.493 323 S N 1.397 117.130 115.700 0.056 0.000 2.387 323 S HA 0.007 4.477 4.470 0.001 0.000 0.226 323 S C 0.687 175.305 174.600 0.031 0.000 1.026 323 S CA 1.181 59.402 58.200 0.034 0.000 0.972 323 S CB -0.446 62.766 63.200 0.021 0.000 0.814 323 S HN 0.901 nan 8.310 nan 0.000 0.477 324 K N -0.186 120.235 120.400 0.034 0.000 2.533 324 K HA 0.494 4.815 4.320 0.001 0.000 0.284 324 K C -1.525 175.095 176.600 0.033 0.000 1.025 324 K CA -1.170 55.134 56.287 0.028 0.000 0.900 324 K CB 1.287 33.797 32.500 0.016 0.000 1.519 324 K HN -0.059 nan 8.250 nan 0.000 0.432 325 K N 0.102 120.518 120.400 0.028 0.000 2.218 325 K HA 0.507 4.827 4.320 0.001 0.000 0.276 325 K C -0.514 176.092 176.600 0.010 0.000 1.022 325 K CA 0.191 56.494 56.287 0.026 0.000 0.946 325 K CB 0.923 33.437 32.500 0.024 0.000 1.000 325 K HN 0.825 nan 8.250 nan 0.000 0.468 326 G N 2.290 111.090 108.800 0.001 0.000 2.316 326 G HA2 0.107 4.067 3.960 0.001 0.000 0.296 326 G HA3 0.107 4.067 3.960 0.001 0.000 0.296 326 G C -1.859 173.022 174.900 -0.031 0.000 1.399 326 G CA -0.993 44.099 45.100 -0.014 0.000 0.833 326 G HN 0.429 nan 8.290 nan 0.000 0.565 327 K N -0.602 119.775 120.400 -0.039 0.000 2.276 327 K HA 0.636 4.957 4.320 0.001 0.000 0.283 327 K C -0.537 176.027 176.600 -0.061 0.000 1.044 327 K CA -0.100 56.155 56.287 -0.054 0.000 0.944 327 K CB 1.281 33.745 32.500 -0.061 0.000 1.012 327 K HN 0.529 nan 8.250 nan 0.000 0.472 328 c N 2.651 121.206 118.600 -0.076 0.000 2.455 328 c HA 0.705 5.275 4.570 0.001 0.000 0.320 328 c C 0.028 174.080 174.090 -0.063 0.000 1.226 328 c CA -1.075 55.208 56.329 -0.077 0.000 1.569 328 c CB 1.106 43.544 42.510 -0.119 0.000 2.200 328 c HN 0.876 nan 8.230 nan 0.000 0.491 329 A N 2.885 125.680 122.820 -0.042 0.000 2.354 329 A HA 0.658 4.979 4.320 0.001 0.000 0.269 329 A C -0.472 177.116 177.584 0.006 0.000 1.109 329 A CA -0.134 51.890 52.037 -0.020 0.000 0.800 329 A CB 0.340 19.330 19.000 -0.017 0.000 1.045 329 A HN 0.769 nan 8.150 nan 0.000 0.489 330 V N 4.276 124.209 119.914 0.032 0.000 2.384 330 V HA 0.432 4.553 4.120 0.001 0.000 0.287 330 V C -0.098 176.081 176.094 0.142 0.000 1.020 330 V CA -0.329 62.006 62.300 0.058 0.000 0.850 330 V CB 1.021 32.860 31.823 0.027 0.000 0.987 330 V HN 0.970 nan 8.190 nan 0.000 0.436 331 H N 2.443 121.530 119.070 0.029 0.000 2.974 331 H HA 0.379 4.936 4.556 0.001 0.000 0.366 331 H C -0.895 174.471 175.328 0.063 0.000 1.155 331 H CA -0.321 55.756 56.048 0.047 0.000 1.186 331 H CB 2.457 32.246 29.762 0.044 0.000 1.799 331 H HN 0.604 nan 8.280 nan 0.000 0.541 332 S N 3.968 119.433 115.700 -0.392 0.000 2.465 332 S HA 0.122 4.592 4.470 0.001 0.000 0.279 332 S C 1.205 175.729 174.600 -0.127 0.000 1.201 332 S CA -0.649 57.442 58.200 -0.182 0.000 1.053 332 S CB 0.326 63.408 63.200 -0.196 0.000 0.953 332 S HN 0.596 nan 8.310 nan 0.000 0.488 333 M N 3.595 123.228 119.600 0.055 0.000 2.595 333 M HA 0.068 4.548 4.480 0.001 0.000 0.248 333 M C 0.239 176.588 176.300 0.082 0.000 1.119 333 M CA 0.586 55.952 55.300 0.109 0.000 1.079 333 M CB -0.723 31.945 32.600 0.114 0.000 1.472 333 M HN 0.506 nan 8.290 nan 0.000 0.501 334 T N 0.854 115.442 114.554 0.057 0.000 2.771 334 T HA 0.271 4.622 4.350 0.001 0.000 0.281 334 T C 1.066 175.772 174.700 0.009 0.000 0.982 334 T CA -0.590 61.540 62.100 0.051 0.000 0.978 334 T CB 1.171 70.090 68.868 0.085 0.000 0.930 334 T HN 0.162 nan 8.240 nan 0.000 0.447 335 N N 2.164 120.878 118.700 0.024 0.000 2.381 335 N HA -0.075 4.666 4.740 0.001 0.000 0.182 335 N C 1.872 177.382 175.510 -0.000 0.000 1.025 335 N CA 0.602 53.665 53.050 0.021 0.000 0.888 335 N CB -0.079 38.430 38.487 0.037 0.000 0.965 335 N HN 0.728 nan 8.380 nan 0.000 0.438 336 A N 0.349 123.163 122.820 -0.011 0.000 2.119 336 A HA 0.118 4.438 4.320 0.001 0.000 0.216 336 A C 0.862 178.405 177.584 -0.067 0.000 1.152 336 A CA 0.401 52.423 52.037 -0.026 0.000 0.708 336 A CB 0.318 19.311 19.000 -0.012 0.000 0.805 336 A HN 0.024 nan 8.150 nan 0.000 0.460 337 V N 0.334 120.175 119.914 -0.121 0.000 2.604 337 V HA 0.503 4.624 4.120 0.001 0.000 0.305 337 V C -0.538 175.462 176.094 -0.156 0.000 1.043 337 V CA -0.453 61.708 62.300 -0.231 0.000 0.888 337 V CB 1.840 33.269 31.823 -0.656 0.000 0.995 337 V HN 0.219 nan 8.190 nan 0.000 0.429 338 T N 5.219 119.737 114.554 -0.061 0.000 2.841 338 T HA 0.659 5.010 4.350 0.001 0.000 0.285 338 T C -0.430 174.398 174.700 0.213 0.000 0.991 338 T CA -0.265 61.860 62.100 0.042 0.000 0.966 338 T CB 1.385 70.298 68.868 0.074 0.000 0.962 338 T HN 0.378 nan 8.240 nan 0.000 0.438 339 I N 2.689 123.338 120.570 0.131 0.000 2.353 339 I HA 0.389 4.559 4.170 0.001 0.000 0.293 339 I C 1.844 177.966 176.117 0.009 0.000 0.992 339 I CA -0.834 60.538 61.300 0.119 0.000 1.268 339 I CB 1.380 39.410 38.000 0.049 0.000 1.387 339 I HN 0.597 nan 8.210 nan 0.000 0.478 340 R N 4.447 124.728 120.500 -0.365 0.000 2.070 340 R HA -0.093 4.247 4.340 0.001 0.000 0.233 340 R C 0.385 176.502 176.300 -0.304 0.000 1.137 340 R CA 1.178 56.810 56.100 -0.781 0.000 0.945 340 R CB 0.148 29.683 30.300 -1.275 0.000 0.845 340 R HN 0.699 nan 8.270 nan 0.000 0.430 341 E N -0.390 119.700 120.200 -0.184 0.000 2.283 341 E HA 0.174 4.525 4.350 0.001 0.000 0.278 341 E C -0.224 176.357 176.600 -0.031 0.000 1.027 341 E CA 0.253 56.599 56.400 -0.091 0.000 0.843 341 E CB 1.739 31.396 29.700 -0.071 0.000 1.062 341 E HN 0.243 nan 8.360 nan 0.000 0.401 342 A N 3.010 125.822 122.820 -0.014 0.000 2.063 342 A HA 0.026 4.347 4.320 0.001 0.000 0.211 342 A C 0.736 178.318 177.584 -0.004 0.000 1.177 342 A CA 0.471 52.518 52.037 0.016 0.000 0.759 342 A CB 0.193 19.207 19.000 0.023 0.000 0.857 342 A HN 0.692 nan 8.150 nan 0.000 0.468 343 E N -0.357 119.827 120.200 -0.027 0.000 2.331 343 E HA 0.540 4.891 4.350 0.001 0.000 0.275 343 E C -1.737 174.838 176.600 -0.042 0.000 0.895 343 E CA -0.735 55.640 56.400 -0.042 0.000 0.753 343 E CB 1.775 31.439 29.700 -0.061 0.000 1.216 343 E HN 0.396 nan 8.360 nan 0.000 0.434 344 I N -0.409 120.132 120.570 -0.049 0.000 2.828 344 I HA 0.504 4.674 4.170 0.001 0.000 0.302 344 I C -0.637 175.449 176.117 -0.053 0.000 1.101 344 I CA -0.737 60.536 61.300 -0.046 0.000 1.031 344 I CB 1.957 39.930 38.000 -0.044 0.000 1.231 344 I HN 0.395 nan 8.210 nan 0.000 0.427 345 E N 3.412 123.594 120.200 -0.029 0.000 2.105 345 E HA 0.404 4.755 4.350 0.001 0.000 0.285 345 E C -1.239 175.358 176.600 -0.006 0.000 1.055 345 E CA -0.588 55.801 56.400 -0.019 0.000 0.843 345 E CB 1.352 31.051 29.700 -0.001 0.000 1.067 345 E HN 0.620 nan 8.360 nan 0.000 0.398 346 V N 5.041 124.933 119.914 -0.036 0.000 2.607 346 V HA 0.075 4.195 4.120 0.001 0.000 0.289 346 V C 0.649 176.801 176.094 0.096 0.000 1.053 346 V CA 0.133 62.416 62.300 -0.029 0.000 0.996 346 V CB 1.518 33.233 31.823 -0.180 0.000 0.995 346 V HN 0.810 nan 8.190 nan 0.000 0.476 347 E N 2.688 123.032 120.200 0.241 0.000 2.538 347 E HA 0.339 4.690 4.350 0.001 0.000 0.188 347 E C 0.767 177.459 176.600 0.153 0.000 1.014 347 E CA 1.026 57.521 56.400 0.158 0.000 1.140 347 E CB 1.137 30.907 29.700 0.116 0.000 1.262 347 E HN 0.830 nan 8.360 nan 0.000 0.488 348 G N 1.602 110.507 108.800 0.175 0.000 3.307 348 G HA2 -0.076 3.885 3.960 0.001 0.000 0.147 348 G HA3 -0.076 3.885 3.960 0.001 0.000 0.147 348 G C -0.612 174.267 174.900 -0.034 0.000 1.183 348 G CA 0.008 45.162 45.100 0.090 0.000 1.485 348 G HN 0.160 nan 8.290 nan 0.000 0.726 349 N N 1.327 119.956 118.700 -0.117 0.000 2.758 349 N HA 0.310 5.050 4.740 0.001 0.000 0.293 349 N C -0.051 175.271 175.510 -0.313 0.000 1.273 349 N CA 0.311 53.241 53.050 -0.199 0.000 1.022 349 N CB 1.296 39.721 38.487 -0.103 0.000 1.334 349 N HN 0.290 nan 8.380 nan 0.000 0.519 350 S N 0.382 115.729 115.700 -0.588 0.000 2.748 350 S HA 0.455 4.926 4.470 0.001 0.000 0.299 350 S C -0.788 173.343 174.600 -0.781 0.000 1.119 350 S CA -0.537 57.346 58.200 -0.528 0.000 0.997 350 S CB 1.190 64.227 63.200 -0.271 0.000 1.223 350 S HN 0.567 nan 8.310 nan 0.000 0.541 351 Q N 0.608 120.229 119.800 -0.299 0.000 2.397 351 Q HA 0.717 5.058 4.340 0.001 0.000 0.275 351 Q C -1.363 174.753 176.000 0.193 0.000 1.090 351 Q CA -1.065 54.714 55.803 -0.040 0.000 0.809 351 Q CB 1.370 30.093 28.738 -0.026 0.000 1.362 351 Q HN 0.571 nan 8.270 nan 0.000 0.431 352 L N -1.434 119.950 121.223 0.269 0.000 2.342 352 L HA 0.652 4.993 4.340 0.001 0.000 0.271 352 L C -0.741 176.198 176.870 0.115 0.000 1.008 352 L CA -0.795 54.157 54.840 0.187 0.000 0.818 352 L CB 2.083 44.236 42.059 0.156 0.000 1.296 352 L HN 0.779 nan 8.230 nan 0.000 0.427 353 Q N 2.765 122.615 119.800 0.084 0.000 2.331 353 Q HA 0.720 5.061 4.340 0.001 0.000 0.267 353 Q C -1.279 174.761 176.000 0.068 0.000 1.006 353 Q CA -0.763 55.086 55.803 0.076 0.000 0.818 353 Q CB 2.087 30.861 28.738 0.059 0.000 1.276 353 Q HN 0.829 nan 8.270 nan 0.000 0.450 354 I N -0.558 120.072 120.570 0.100 0.000 2.740 354 I HA 0.639 4.810 4.170 0.001 0.000 0.303 354 I C -0.703 175.502 176.117 0.147 0.000 1.044 354 I CA -0.712 60.650 61.300 0.102 0.000 1.064 354 I CB 2.505 40.576 38.000 0.118 0.000 1.249 354 I HN 0.256 nan 8.210 nan 0.000 0.433 355 S N 4.215 119.953 115.700 0.064 0.000 2.437 355 S HA 0.745 5.216 4.470 0.001 0.000 0.305 355 S C -0.726 173.969 174.600 0.158 0.000 1.109 355 S CA -0.513 57.708 58.200 0.036 0.000 1.099 355 S CB 0.814 63.938 63.200 -0.127 0.000 1.004 355 S HN 0.567 nan 8.310 nan 0.000 0.475 356 F N 0.105 120.147 119.950 0.153 0.000 2.588 356 F HA 0.866 5.394 4.527 0.001 0.000 0.314 356 F C -0.299 175.627 175.800 0.210 0.000 1.069 356 F CA -1.004 57.111 58.000 0.192 0.000 0.931 356 F CB 1.363 40.315 39.000 -0.080 0.000 1.260 356 F HN 0.401 nan 8.300 nan 0.000 0.465 357 S N 1.237 117.069 115.700 0.221 0.000 2.502 357 S HA 0.738 5.209 4.470 0.001 0.000 0.304 357 S C -0.942 173.634 174.600 -0.039 0.000 1.097 357 S CA -0.168 57.958 58.200 -0.124 0.000 1.045 357 S CB 1.388 64.259 63.200 -0.548 0.000 1.019 357 S HN 1.092 nan 8.310 nan 0.000 0.481 358 T N 2.238 116.772 114.554 -0.033 0.000 2.821 358 T HA 0.683 5.034 4.350 0.001 0.000 0.306 358 T C 0.179 174.890 174.700 0.019 0.000 1.313 358 T CA 0.200 62.300 62.100 0.001 0.000 1.012 358 T CB 1.340 70.239 68.868 0.052 0.000 1.298 358 T HN 0.716 nan 8.240 nan 0.000 0.502 359 A N 2.030 124.852 122.820 0.003 0.000 2.288 359 A HA 0.532 4.853 4.320 0.001 0.000 0.216 359 A C 0.239 177.749 177.584 -0.124 0.000 1.199 359 A CA 0.059 52.097 52.037 0.001 0.000 0.891 359 A CB -0.089 18.900 19.000 -0.018 0.000 0.923 359 A HN 0.546 nan 8.150 nan 0.000 0.500 360 L N -0.298 120.864 121.223 -0.102 0.000 2.371 360 L HA 0.427 4.768 4.340 0.001 0.000 0.272 360 L C 1.612 178.361 176.870 -0.201 0.000 1.124 360 L CA 0.429 55.177 54.840 -0.152 0.000 0.816 360 L CB 1.238 43.267 42.059 -0.051 0.000 1.129 360 L HN 0.248 nan 8.230 nan 0.000 0.448 361 A N 1.564 124.215 122.820 -0.282 0.000 1.929 361 A HA 0.015 4.336 4.320 0.001 0.000 0.216 361 A C 1.024 178.587 177.584 -0.036 0.000 1.176 361 A CA 0.849 52.787 52.037 -0.165 0.000 0.628 361 A CB -0.099 18.816 19.000 -0.141 0.000 0.816 361 A HN 0.603 nan 8.150 nan 0.000 0.444 362 S N 0.448 116.134 115.700 -0.023 0.000 2.505 362 S HA 0.584 5.055 4.470 0.001 0.000 0.280 362 S C -0.258 174.371 174.600 0.049 0.000 1.197 362 S CA -0.174 58.037 58.200 0.018 0.000 1.138 362 S CB 0.933 64.142 63.200 0.015 0.000 1.010 362 S HN 0.623 nan 8.310 nan 0.000 0.480 363 A N 3.199 126.078 122.820 0.099 0.000 2.316 363 A HA 0.532 4.853 4.320 0.001 0.000 0.311 363 A C -0.115 177.586 177.584 0.194 0.000 1.339 363 A CA -0.561 51.575 52.037 0.166 0.000 0.960 363 A CB 0.107 19.250 19.000 0.239 0.000 1.152 363 A HN 0.609 nan 8.150 nan 0.000 0.547 364 E N 1.876 122.160 120.200 0.140 0.000 2.073 364 E HA 0.558 4.909 4.350 0.001 0.000 0.269 364 E C -0.881 175.766 176.600 0.079 0.000 0.917 364 E CA 0.023 56.452 56.400 0.048 0.000 0.757 364 E CB 0.753 30.528 29.700 0.126 0.000 1.111 364 E HN 0.583 nan 8.360 nan 0.000 0.410 365 F N -0.265 119.490 119.950 -0.325 0.000 2.613 365 F HA 0.652 5.180 4.527 0.001 0.000 0.310 365 F C -0.650 174.967 175.800 -0.304 0.000 1.085 365 F CA -1.372 56.471 58.000 -0.260 0.000 0.945 365 F CB 1.334 40.185 39.000 -0.248 0.000 1.298 365 F HN -0.001 nan 8.300 nan 0.000 0.455 366 R N 1.744 122.242 120.500 -0.003 0.000 2.393 366 R HA 0.741 5.081 4.340 0.001 0.000 0.310 366 R C -1.542 174.782 176.300 0.041 0.000 0.968 366 R CA -1.081 55.006 56.100 -0.021 0.000 0.867 366 R CB 2.216 32.556 30.300 0.066 0.000 1.124 366 R HN 0.623 nan 8.270 nan 0.000 0.450 367 V N 3.205 123.115 119.914 -0.007 0.000 2.384 367 V HA 0.217 4.338 4.120 0.001 0.000 0.287 367 V C -0.237 175.879 176.094 0.037 0.000 1.020 367 V CA -0.683 61.639 62.300 0.037 0.000 0.850 367 V CB 1.484 33.321 31.823 0.023 0.000 0.987 367 V HN 0.694 nan 8.190 nan 0.000 0.436 368 Q N 3.851 123.692 119.800 0.068 0.000 2.398 368 Q HA 0.490 4.831 4.340 0.001 0.000 0.251 368 Q C -1.310 174.716 176.000 0.042 0.000 0.999 368 Q CA -0.376 55.463 55.803 0.060 0.000 0.874 368 Q CB 1.542 30.332 28.738 0.087 0.000 1.215 368 Q HN 0.651 nan 8.270 nan 0.000 0.470 369 V N 4.872 124.789 119.914 0.004 0.000 2.333 369 V HA 0.169 4.290 4.120 0.001 0.000 0.274 369 V C 0.825 176.894 176.094 -0.042 0.000 1.028 369 V CA -0.497 61.782 62.300 -0.035 0.000 0.851 369 V CB 0.023 31.797 31.823 -0.082 0.000 1.000 369 V HN 1.152 nan 8.190 nan 0.000 0.456 370 c N 4.045 122.625 118.600 -0.035 0.000 1.440 370 c HA -0.281 4.290 4.570 0.001 0.000 0.081 370 c C 2.303 176.389 174.090 -0.007 0.000 0.614 370 c CA 1.295 57.607 56.329 -0.027 0.000 0.721 370 c CB -1.572 40.911 42.510 -0.044 0.000 3.213 370 c HN 0.880 nan 8.230 nan 0.000 1.086 371 S N -0.060 115.635 115.700 -0.009 0.000 2.578 371 S HA 0.229 4.699 4.470 0.001 0.000 0.231 371 S C -0.046 174.555 174.600 0.002 0.000 0.994 371 S CA 0.602 58.801 58.200 -0.002 0.000 0.956 371 S CB 0.533 63.729 63.200 -0.007 0.000 0.870 371 S HN 0.797 nan 8.310 nan 0.000 0.494 372 T N 1.866 116.420 114.554 0.001 0.000 2.823 372 T HA 0.506 4.856 4.350 0.001 0.000 0.279 372 T C -0.553 174.154 174.700 0.012 0.000 0.998 372 T CA -0.543 61.561 62.100 0.006 0.000 0.994 372 T CB 1.923 70.794 68.868 0.005 0.000 0.960 372 T HN 0.004 nan 8.240 nan 0.000 0.448 373 Q N 1.395 121.206 119.800 0.018 0.000 2.230 373 Q HA 0.689 5.029 4.340 0.001 0.000 0.253 373 Q C -1.268 174.743 176.000 0.019 0.000 0.919 373 Q CA -0.560 55.258 55.803 0.024 0.000 0.908 373 Q CB 1.570 30.328 28.738 0.033 0.000 1.245 373 Q HN 0.525 nan 8.270 nan 0.000 0.437 374 V N 3.713 123.633 119.914 0.009 0.000 2.686 374 V HA 0.345 4.465 4.120 0.001 0.000 0.306 374 V C -1.551 174.521 176.094 -0.037 0.000 1.065 374 V CA -0.706 61.593 62.300 -0.003 0.000 0.894 374 V CB 1.746 33.563 31.823 -0.009 0.000 1.004 374 V HN 0.988 nan 8.190 nan 0.000 0.424 375 H N 5.402 124.401 119.070 -0.118 0.000 2.646 375 H HA 0.559 5.116 4.556 0.001 0.000 0.325 375 H C -0.551 174.608 175.328 -0.282 0.000 1.075 375 H CA 0.140 56.079 56.048 -0.181 0.000 1.421 375 H CB 0.825 30.513 29.762 -0.123 0.000 1.461 375 H HN 0.802 nan 8.280 nan 0.000 0.525 376 c N 4.735 122.746 118.600 -0.981 0.000 2.345 376 c HA 0.740 5.311 4.570 0.001 0.000 0.323 376 c C -0.029 173.483 174.090 -0.964 0.000 1.276 376 c CA -0.703 55.029 56.329 -0.994 0.000 1.543 376 c CB 0.050 41.643 42.510 -1.529 0.000 2.211 376 c HN 0.944 nan 8.230 nan 0.000 0.493 377 A N 2.584 125.136 122.820 -0.445 0.000 2.271 377 A HA 0.857 5.178 4.320 0.001 0.000 0.317 377 A C -0.248 177.289 177.584 -0.078 0.000 1.245 377 A CA -0.196 51.725 52.037 -0.194 0.000 0.857 377 A CB 0.558 19.539 19.000 -0.031 0.000 1.175 377 A HN 1.297 nan 8.150 nan 0.000 0.512 378 A N 2.286 125.122 122.820 0.026 0.000 2.374 378 A HA 0.687 5.007 4.320 0.001 0.000 0.305 378 A C -0.544 177.107 177.584 0.111 0.000 1.053 378 A CA -0.438 51.690 52.037 0.152 0.000 0.726 378 A CB 1.011 20.245 19.000 0.390 0.000 1.229 378 A HN 0.800 nan 8.150 nan 0.000 0.431 379 E N 2.183 122.417 120.200 0.057 0.000 2.070 379 E HA 0.417 4.767 4.350 0.001 0.000 0.261 379 E C -1.085 175.389 176.600 -0.210 0.000 0.926 379 E CA -0.391 55.978 56.400 -0.052 0.000 0.760 379 E CB 0.435 30.110 29.700 -0.041 0.000 1.133 379 E HN 0.717 nan 8.360 nan 0.000 0.420 380 c N 3.703 122.229 118.600 -0.123 0.000 2.388 380 c HA 0.457 5.027 4.570 0.001 0.000 0.362 380 c C 0.233 174.255 174.090 -0.114 0.000 1.266 380 c CA -0.666 55.610 56.329 -0.088 0.000 2.028 380 c CB -0.346 42.246 42.510 0.137 0.000 2.440 380 c HN 0.789 nan 8.230 nan 0.000 0.547 381 H N 0.000 119.132 119.070 0.103 0.000 2.539 381 H HA 0.000 4.557 4.556 0.001 0.000 0.296 381 H CA 0.000 56.052 56.048 0.007 0.000 1.023 381 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 381 H HN 0.000 nan 8.280 nan 0.000 0.496