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 1l9d_1_A DATA FIRST_RESID 1 DATA SEQUENCE STHFDVIVVG AGSMGMAAGY QLAKQGVKTL LVDAFDPPHT NGSHHGDTRI DATA SEQUENCE IRHAYGEGRE YVPLALRSQE LWYELEKETH HKIFTKTGVL VFGPKGESAF DATA SEQUENCE VAETMEAAKE HSLTVDLLEG DEINKRWPGI TVPENYNAIF EPNSGVLFSE DATA SEQUENCE NCIRAYRELA EARGAKVLTH TRVEDFDISP DSVKIETANG SYTADKLIVS DATA SEQUENCE MGAWNSKLLS KLNLDIPLQP YRQVVGFFES DESKYSNDID FPGFMVEVPN DATA SEQUENCE GIYYGFPSFG GCGLKLGYNT FGQKIDPDTI NREFGVYPED ESNLRAFLEE DATA SEQUENCE YMPGANGELK RGAVCMYTKT LDEHFIIDLH PEHSNVVIAA GFSGHGFKFS DATA SEQUENCE SGVGEVLSQL ALTGKTEHDI SIFSINRPAL KESLQ 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 2 T N 2.106 116.699 114.554 0.065 0.000 2.890 2 T HA 0.535 4.900 4.350 0.026 0.000 0.295 2 T C -0.687 174.076 174.700 0.104 0.000 0.993 2 T CA -0.447 61.654 62.100 0.002 0.000 0.979 2 T CB 0.929 69.782 68.868 -0.024 0.000 0.967 2 T HN 0.321 nan 8.240 nan 0.000 0.441 3 H N 1.279 120.205 119.070 -0.240 0.000 2.669 3 H HA 0.854 5.426 4.556 0.026 0.000 0.318 3 H C -0.795 174.286 175.328 -0.412 0.000 1.429 3 H CA -0.984 54.986 56.048 -0.130 0.000 1.460 3 H CB 0.707 30.435 29.762 -0.057 0.000 1.784 3 H HN 0.496 nan 8.280 nan 0.000 0.750 4 F N -1.076 118.964 119.950 0.150 0.000 2.668 4 F HA 0.149 4.691 4.527 0.026 0.000 0.309 4 F C 0.742 176.578 175.800 0.060 0.000 1.117 4 F CA -0.746 57.303 58.000 0.081 0.000 0.951 4 F CB 1.626 40.654 39.000 0.045 0.000 1.323 4 F HN 0.396 nan 8.300 nan 0.000 0.451 5 D N 0.239 120.788 120.400 0.247 0.000 2.103 5 D HA 0.068 4.723 4.640 0.026 0.000 0.199 5 D C 0.008 176.381 176.300 0.122 0.000 0.978 5 D CA 1.685 55.768 54.000 0.139 0.000 0.829 5 D CB 0.304 41.163 40.800 0.097 0.000 0.981 5 D HN 0.034 nan 8.370 nan 0.000 0.464 6 V N 0.689 120.677 119.914 0.122 0.000 2.925 6 V HA 0.402 4.537 4.120 0.026 0.000 0.311 6 V C -0.386 175.709 176.094 0.001 0.000 1.104 6 V CA -0.780 61.552 62.300 0.054 0.000 0.954 6 V CB 2.959 34.791 31.823 0.016 0.000 1.022 6 V HN -0.098 nan 8.190 nan 0.000 0.427 7 I N 3.160 123.717 120.570 -0.022 0.000 2.436 7 I HA 0.519 4.704 4.170 0.026 0.000 0.289 7 I C -0.900 175.178 176.117 -0.064 0.000 1.010 7 I CA -0.862 60.383 61.300 -0.092 0.000 1.098 7 I CB 2.195 40.167 38.000 -0.047 0.000 1.266 7 I HN 0.281 nan 8.210 nan 0.000 0.434 8 V N 7.221 127.075 119.914 -0.100 0.000 2.357 8 V HA 0.302 4.438 4.120 0.026 0.000 0.284 8 V C -0.036 176.029 176.094 -0.047 0.000 1.018 8 V CA -0.689 61.575 62.300 -0.060 0.000 0.841 8 V CB 1.770 33.549 31.823 -0.073 0.000 0.991 8 V HN 0.370 nan 8.190 nan 0.000 0.437 9 V N 4.303 124.225 119.914 0.014 0.000 2.318 9 V HA 0.784 4.919 4.120 0.026 0.000 0.271 9 V C 0.706 176.828 176.094 0.048 0.000 1.030 9 V CA 0.377 62.704 62.300 0.044 0.000 0.844 9 V CB 0.722 32.651 31.823 0.176 0.000 1.015 9 V HN 1.248 nan 8.190 nan 0.000 0.460 10 G N 4.466 113.274 108.800 0.014 0.000 2.826 10 G HA2 0.165 4.141 3.960 0.026 0.000 0.623 10 G HA3 0.165 4.141 3.960 0.026 0.000 0.623 10 G C -0.082 174.842 174.900 0.040 0.000 1.127 10 G CA -0.322 44.808 45.100 0.049 0.000 1.165 10 G HN 1.415 nan 8.290 nan 0.000 0.504 11 A N 1.458 124.295 122.820 0.027 0.000 3.202 11 A HA 0.764 5.100 4.320 0.026 0.000 0.258 11 A C 1.381 178.975 177.584 0.017 0.000 1.572 11 A CA 1.148 53.188 52.037 0.005 0.000 1.241 11 A CB -0.223 18.765 19.000 -0.020 0.000 1.127 11 A HN 1.881 nan 8.150 nan 0.000 0.648 12 G N -0.347 108.474 108.800 0.036 0.000 3.075 12 G HA2 0.353 4.328 3.960 0.026 0.000 0.156 12 G HA3 0.353 4.328 3.960 0.026 0.000 0.156 12 G C 1.214 176.076 174.900 -0.063 0.000 1.403 12 G CA 0.614 45.703 45.100 -0.017 0.000 1.033 12 G HN 0.332 nan 8.290 nan 0.000 0.589 13 S N 0.123 115.823 115.700 -0.000 0.000 2.359 13 S HA -0.171 4.315 4.470 0.026 0.000 0.223 13 S C 2.445 176.942 174.600 -0.172 0.000 1.039 13 S CA 1.856 60.048 58.200 -0.013 0.000 1.042 13 S CB -0.281 62.947 63.200 0.047 0.000 0.915 13 S HN 0.338 nan 8.310 nan 0.000 0.439 14 M N 0.838 120.310 119.600 -0.212 0.000 2.216 14 M HA 0.145 4.640 4.480 0.026 0.000 0.264 14 M C 2.597 178.806 176.300 -0.152 0.000 1.080 14 M CA 1.382 56.534 55.300 -0.248 0.000 1.153 14 M CB -2.173 30.259 32.600 -0.280 0.000 1.356 14 M HN 0.424 nan 8.290 nan 0.000 0.432 15 G N 0.259 109.009 108.800 -0.084 0.000 2.421 15 G HA2 -0.239 3.737 3.960 0.026 0.000 0.216 15 G HA3 -0.239 3.737 3.960 0.026 0.000 0.216 15 G C 1.585 176.434 174.900 -0.085 0.000 1.171 15 G CA 0.977 46.039 45.100 -0.064 0.000 0.775 15 G HN 0.315 nan 8.290 nan 0.000 0.543 16 M N 1.367 120.923 119.600 -0.073 0.000 2.229 16 M HA 0.240 4.736 4.480 0.026 0.000 0.264 16 M C 2.642 178.836 176.300 -0.176 0.000 1.063 16 M CA 1.280 56.545 55.300 -0.058 0.000 1.114 16 M CB -0.390 32.218 32.600 0.013 0.000 1.387 16 M HN 0.240 nan 8.290 nan 0.000 0.420 17 A N -0.516 122.125 122.820 -0.299 0.000 1.898 17 A HA 0.051 4.386 4.320 0.026 0.000 0.216 17 A C 2.338 179.682 177.584 -0.401 0.000 1.181 17 A CA 1.877 53.504 52.037 -0.684 0.000 0.620 17 A CB -1.316 17.381 19.000 -0.505 0.000 0.819 17 A HN 0.569 nan 8.150 nan 0.000 0.442 18 A N -0.402 122.277 122.820 -0.234 0.000 1.902 18 A HA 0.127 4.462 4.320 0.026 0.000 0.217 18 A C 2.433 179.943 177.584 -0.123 0.000 1.181 18 A CA 1.922 53.867 52.037 -0.154 0.000 0.623 18 A CB -1.442 17.491 19.000 -0.112 0.000 0.818 18 A HN 0.739 nan 8.150 nan 0.000 0.443 19 G N -1.416 107.320 108.800 -0.107 0.000 2.440 19 G HA2 -0.312 3.664 3.960 0.026 0.000 0.218 19 G HA3 -0.312 3.664 3.960 0.026 0.000 0.218 19 G C 1.566 176.432 174.900 -0.056 0.000 1.154 19 G CA 1.375 46.431 45.100 -0.073 0.000 0.767 19 G HN 0.678 nan 8.290 nan 0.000 0.552 20 Y N 0.935 121.109 120.300 -0.210 0.000 2.181 20 Y HA -0.122 4.444 4.550 0.027 0.000 0.288 20 Y C 2.949 178.758 175.900 -0.151 0.000 1.146 20 Y CA 2.128 60.123 58.100 -0.175 0.000 1.164 20 Y CB -0.110 38.164 38.460 -0.310 0.000 0.982 20 Y HN 0.141 nan 8.280 nan 0.000 0.515 21 Q N 0.507 120.180 119.800 -0.211 0.000 2.084 21 Q HA -0.154 4.201 4.340 0.026 0.000 0.202 21 Q C 2.416 178.286 176.000 -0.217 0.000 0.978 21 Q CA 1.859 57.514 55.803 -0.246 0.000 0.844 21 Q CB -0.440 28.229 28.738 -0.115 0.000 0.898 21 Q HN 0.584 nan 8.270 nan 0.000 0.426 22 L N -0.131 121.000 121.223 -0.153 0.000 2.044 22 L HA -0.107 4.248 4.340 0.026 0.000 0.205 22 L C 2.500 179.304 176.870 -0.110 0.000 1.075 22 L CA 1.013 55.790 54.840 -0.105 0.000 0.747 22 L CB -0.675 41.343 42.059 -0.068 0.000 0.903 22 L HN 0.095 nan 8.230 nan 0.000 0.435 23 A N -0.044 122.701 122.820 -0.125 0.000 1.940 23 A HA -0.248 4.088 4.320 0.026 0.000 0.219 23 A C 2.317 179.818 177.584 -0.138 0.000 1.176 23 A CA 1.750 53.727 52.037 -0.100 0.000 0.631 23 A CB -0.434 18.521 19.000 -0.074 0.000 0.814 23 A HN 0.292 nan 8.150 nan 0.000 0.446 24 K N -0.710 119.538 120.400 -0.254 0.000 2.211 24 K HA -0.134 4.201 4.320 0.026 0.000 0.204 24 K C 1.546 178.061 176.600 -0.141 0.000 1.047 24 K CA 1.458 57.594 56.287 -0.251 0.000 0.935 24 K CB -0.084 32.165 32.500 -0.418 0.000 0.728 24 K HN 0.633 nan 8.250 nan 0.000 0.452 25 Q N -0.971 118.759 119.800 -0.117 0.000 2.246 25 Q HA 0.110 4.465 4.340 0.026 0.000 0.202 25 Q C 0.478 176.452 176.000 -0.044 0.000 0.883 25 Q CA 0.283 56.044 55.803 -0.070 0.000 0.952 25 Q CB 1.138 29.839 28.738 -0.062 0.000 1.078 25 Q HN 0.445 nan 8.270 nan 0.000 0.493 26 G N 0.767 109.541 108.800 -0.043 0.000 2.153 26 G HA2 -0.260 3.715 3.960 0.026 0.000 0.252 26 G HA3 -0.260 3.715 3.960 0.026 0.000 0.252 26 G C 0.158 175.056 174.900 -0.004 0.000 0.994 26 G CA 0.067 45.156 45.100 -0.019 0.000 0.698 26 G HN 0.260 nan 8.290 nan 0.000 0.521 27 V N 0.793 120.702 119.914 -0.009 0.000 2.427 27 V HA 0.316 4.452 4.120 0.026 0.000 0.268 27 V C 1.023 177.142 176.094 0.042 0.000 1.046 27 V CA -0.350 61.958 62.300 0.013 0.000 0.970 27 V CB 1.301 33.124 31.823 0.000 0.000 1.001 27 V HN 0.389 nan 8.190 nan 0.000 0.476 28 K N 4.520 124.967 120.400 0.078 0.000 2.366 28 K HA 0.103 4.438 4.320 0.026 0.000 0.279 28 K C 0.037 176.775 176.600 0.229 0.000 1.098 28 K CA 0.640 57.020 56.287 0.154 0.000 1.087 28 K CB -0.283 32.305 32.500 0.146 0.000 0.901 28 K HN 0.818 nan 8.250 nan 0.000 0.463 29 T N 4.691 119.341 114.554 0.158 0.000 2.856 29 T HA 0.493 4.858 4.350 0.026 0.000 0.283 29 T C -1.265 173.306 174.700 -0.216 0.000 1.008 29 T CA -0.770 61.339 62.100 0.016 0.000 0.997 29 T CB 1.131 69.976 68.868 -0.038 0.000 0.992 29 T HN 0.431 nan 8.240 nan 0.000 0.454 30 L N 3.468 124.361 121.223 -0.549 0.000 2.356 30 L HA 0.702 5.057 4.340 0.026 0.000 0.277 30 L C -1.786 174.806 176.870 -0.464 0.000 0.996 30 L CA -0.614 53.707 54.840 -0.865 0.000 0.822 30 L CB 0.931 41.936 42.059 -1.757 0.000 1.256 30 L HN 0.547 nan 8.230 nan 0.000 0.413 31 L N 5.975 126.996 121.223 -0.338 0.000 2.305 31 L HA 0.661 5.016 4.340 0.026 0.000 0.284 31 L C -0.735 175.999 176.870 -0.228 0.000 1.013 31 L CA -0.498 54.211 54.840 -0.219 0.000 0.819 31 L CB 1.923 43.900 42.059 -0.137 0.000 1.227 31 L HN 0.340 nan 8.230 nan 0.000 0.417 32 V N 1.933 121.726 119.914 -0.201 0.000 2.459 32 V HA 0.498 4.633 4.120 0.026 0.000 0.295 32 V C -0.838 175.171 176.094 -0.142 0.000 1.029 32 V CA -0.498 61.683 62.300 -0.199 0.000 0.874 32 V CB 1.892 33.587 31.823 -0.213 0.000 0.985 32 V HN 0.710 nan 8.190 nan 0.000 0.438 33 D N 2.384 122.690 120.400 -0.157 0.000 2.819 33 D HA 0.669 5.325 4.640 0.026 0.000 0.232 33 D C 0.723 176.858 176.300 -0.276 0.000 1.160 33 D CA -0.090 53.819 54.000 -0.152 0.000 0.858 33 D CB 2.341 43.104 40.800 -0.062 0.000 1.610 33 D HN 0.552 nan 8.370 nan 0.000 0.481 34 A N 2.325 124.899 122.820 -0.411 0.000 2.070 34 A HA 0.066 4.401 4.320 0.026 0.000 0.220 34 A C 0.239 177.209 177.584 -1.022 0.000 1.159 34 A CA 1.190 52.782 52.037 -0.743 0.000 0.656 34 A CB -0.344 18.037 19.000 -1.031 0.000 0.800 34 A HN 0.468 nan 8.150 nan 0.000 0.453 35 F N -2.136 117.580 119.950 -0.390 0.000 3.145 35 F HA 0.521 5.064 4.527 0.026 0.000 0.324 35 F C -0.259 175.197 175.800 -0.574 0.000 1.467 35 F CA -1.047 56.644 58.000 -0.514 0.000 1.048 35 F CB 0.416 38.933 39.000 -0.805 0.000 1.698 35 F HN -0.116 nan 8.300 nan 0.000 0.427 36 D N 0.713 121.032 120.400 -0.135 0.000 2.378 36 D HA 0.373 5.028 4.640 0.026 0.000 0.265 36 D C -2.860 173.547 176.300 0.178 0.000 1.229 36 D CA -2.288 51.658 54.000 -0.090 0.000 0.914 36 D CB 0.803 41.523 40.800 -0.134 0.000 1.140 36 D HN -0.100 nan 8.370 nan 0.000 0.516 37 P HA 0.175 nan 4.420 nan 0.000 0.265 37 P C -2.457 174.874 177.300 0.052 0.000 1.193 37 P CA -0.863 62.342 63.100 0.175 0.000 0.765 37 P CB 0.239 31.983 31.700 0.074 0.000 0.823 38 P HA 0.212 nan 4.420 nan 0.000 0.282 38 P C -0.956 176.447 177.300 0.171 0.000 1.249 38 P CA -0.015 63.107 63.100 0.038 0.000 0.806 38 P CB 0.833 32.518 31.700 -0.024 0.000 0.984 39 H N -2.242 117.025 119.070 0.329 0.000 2.960 39 H HA 0.584 5.156 4.556 0.026 0.000 0.303 39 H C 0.293 175.487 175.328 -0.224 0.000 1.412 39 H CA -0.675 55.380 56.048 0.012 0.000 1.227 39 H CB 0.148 29.882 29.762 -0.047 0.000 1.912 39 H HN 0.277 nan 8.280 nan 0.000 0.583 40 T N -2.872 111.548 114.554 -0.223 0.000 3.214 40 T HA 0.250 4.616 4.350 0.026 0.000 0.264 40 T C -0.042 174.238 174.700 -0.700 0.000 1.012 40 T CA -0.093 61.519 62.100 -0.813 0.000 0.901 40 T CB -1.020 67.486 68.868 -0.604 0.000 1.070 40 T HN 0.654 nan 8.240 nan 0.000 0.561 41 N N 0.094 118.689 118.700 -0.176 0.000 2.282 41 N HA 0.307 5.063 4.740 0.026 0.000 0.185 41 N C 1.338 177.005 175.510 0.263 0.000 1.099 41 N CA -0.054 52.909 53.050 -0.144 0.000 0.878 41 N CB 0.519 38.473 38.487 -0.889 0.000 0.993 41 N HN 0.493 nan 8.380 nan 0.000 0.481 42 G N -0.396 108.565 108.800 0.268 0.000 3.075 42 G HA2 0.178 4.153 3.960 0.026 0.000 0.156 42 G HA3 0.178 4.153 3.960 0.026 0.000 0.156 42 G C 0.254 175.257 174.900 0.171 0.000 1.403 42 G CA -0.248 45.053 45.100 0.334 0.000 1.033 42 G HN 0.058 nan 8.290 nan 0.000 0.589 43 S N -0.095 115.658 115.700 0.089 0.000 2.593 43 S HA 0.151 4.636 4.470 0.026 0.000 0.236 43 S C 0.972 175.580 174.600 0.012 0.000 0.991 43 S CA -0.250 57.996 58.200 0.076 0.000 0.963 43 S CB -0.098 63.206 63.200 0.173 0.000 0.865 43 S HN 0.716 nan 8.310 nan 0.000 0.488 44 H N 0.423 119.522 119.070 0.047 0.000 2.755 44 H HA 0.255 4.826 4.556 0.025 0.000 0.273 44 H C 0.547 175.778 175.328 -0.161 0.000 1.055 44 H CA -0.356 55.634 56.048 -0.096 0.000 1.191 44 H CB -0.147 29.592 29.762 -0.037 0.000 1.536 44 H HN 0.488 nan 8.280 nan 0.000 0.529 45 H N 0.017 118.949 119.070 -0.231 0.000 2.417 45 H HA 0.420 4.991 4.556 0.025 0.000 0.325 45 H C 1.001 176.265 175.328 -0.106 0.000 1.549 45 H CA 0.034 55.995 56.048 -0.145 0.000 1.476 45 H CB 0.537 30.212 29.762 -0.143 0.000 1.732 45 H HN 0.221 nan 8.280 nan 0.000 0.695 46 G N -0.841 107.947 108.800 -0.020 0.000 2.163 46 G HA2 -0.307 3.669 3.960 0.026 0.000 0.213 46 G HA3 -0.307 3.669 3.960 0.026 0.000 0.213 46 G C 0.413 175.305 174.900 -0.014 0.000 0.991 46 G CA 0.819 45.904 45.100 -0.025 0.000 0.653 46 G HN 0.956 nan 8.290 nan 0.000 0.518 47 D N -1.077 119.290 120.400 -0.055 0.000 3.587 47 D HA -0.246 4.409 4.640 0.026 0.000 0.199 47 D C 0.866 177.037 176.300 -0.214 0.000 1.393 47 D CA 3.316 57.274 54.000 -0.069 0.000 2.278 47 D CB -1.487 39.336 40.800 0.038 0.000 1.271 47 D HN 1.482 nan 8.370 nan 0.000 0.427 48 T N -0.879 113.434 114.554 -0.402 0.000 2.924 48 T HA 0.835 5.200 4.350 0.026 0.000 0.291 48 T C -0.261 174.071 174.700 -0.613 0.000 1.045 48 T CA -0.909 60.787 62.100 -0.674 0.000 1.015 48 T CB 2.859 71.160 68.868 -0.946 0.000 1.103 48 T HN 0.169 nan 8.240 nan 0.000 0.496 49 R N 1.075 121.371 120.500 -0.341 0.000 2.651 49 R HA 0.494 4.849 4.340 0.026 0.000 0.278 49 R C -0.930 175.485 176.300 0.192 0.000 1.010 49 R CA -0.719 55.373 56.100 -0.013 0.000 0.896 49 R CB 2.177 32.340 30.300 -0.229 0.000 1.211 49 R HN 0.739 nan 8.270 nan 0.000 0.456 50 I N 3.166 123.849 120.570 0.187 0.000 2.428 50 I HA 0.363 4.548 4.170 0.026 0.000 0.289 50 I C 0.463 176.575 176.117 -0.007 0.000 1.019 50 I CA -0.516 60.779 61.300 -0.010 0.000 1.351 50 I CB 1.165 39.026 38.000 -0.230 0.000 1.412 50 I HN 0.425 nan 8.210 nan 0.000 0.513 51 I N 6.675 127.244 120.570 -0.003 0.000 2.436 51 I HA 0.458 4.643 4.170 0.026 0.000 0.289 51 I C -0.741 175.361 176.117 -0.025 0.000 1.010 51 I CA -0.416 60.887 61.300 0.004 0.000 1.098 51 I CB 0.783 38.812 38.000 0.048 0.000 1.266 51 I HN 0.603 nan 8.210 nan 0.000 0.434 52 R N 5.085 125.596 120.500 0.020 0.000 2.803 52 R HA 0.507 4.862 4.340 0.026 0.000 0.276 52 R C -0.307 176.105 176.300 0.187 0.000 0.978 52 R CA -0.571 55.534 56.100 0.009 0.000 0.939 52 R CB 1.859 32.223 30.300 0.106 0.000 1.179 52 R HN 0.736 nan 8.270 nan 0.000 0.472 53 H N 0.121 119.243 119.070 0.087 0.000 2.393 53 H HA 0.245 4.817 4.556 0.027 0.000 0.301 53 H C 0.232 175.630 175.328 0.117 0.000 1.019 53 H CA -0.024 56.072 56.048 0.080 0.000 1.311 53 H CB 0.510 30.299 29.762 0.045 0.000 1.475 53 H HN 0.547 nan 8.280 nan 0.000 0.572 54 A N 1.691 124.626 122.820 0.193 0.000 2.541 54 A HA 0.002 4.337 4.320 0.026 0.000 0.293 54 A C -1.022 176.639 177.584 0.129 0.000 1.307 54 A CA 0.250 52.354 52.037 0.111 0.000 0.978 54 A CB -1.420 17.597 19.000 0.029 0.000 1.111 54 A HN 0.453 nan 8.150 nan 0.000 0.535 55 Y N 2.308 122.615 120.300 0.011 0.000 2.539 55 Y HA 0.300 4.865 4.550 0.025 0.000 0.352 55 Y C 1.573 177.446 175.900 -0.044 0.000 1.004 55 Y CA 0.197 58.312 58.100 0.025 0.000 1.278 55 Y CB 0.989 39.533 38.460 0.141 0.000 1.136 55 Y HN 0.718 nan 8.280 nan 0.000 0.528 56 G N 2.977 111.500 108.800 -0.462 0.000 2.598 56 G HA2 -0.177 3.798 3.960 0.026 0.000 0.215 56 G HA3 -0.177 3.798 3.960 0.026 0.000 0.215 56 G C 0.994 175.766 174.900 -0.213 0.000 1.131 56 G CA 0.356 45.164 45.100 -0.487 0.000 0.785 56 G HN 0.604 nan 8.290 nan 0.000 0.539 57 E N -0.415 119.546 120.200 -0.397 0.000 2.489 57 E HA 0.398 4.763 4.350 0.026 0.000 0.193 57 E C 0.880 177.526 176.600 0.076 0.000 1.057 57 E CA 0.635 56.883 56.400 -0.254 0.000 0.866 57 E CB 0.587 29.927 29.700 -0.600 0.000 0.916 57 E HN 0.375 nan 8.360 nan 0.000 0.500 58 G N 0.594 109.490 108.800 0.159 0.000 2.326 58 G HA2 -0.075 3.900 3.960 0.026 0.000 0.299 58 G HA3 -0.075 3.900 3.960 0.026 0.000 0.299 58 G C 0.039 175.167 174.900 0.380 0.000 1.643 58 G CA -0.511 44.770 45.100 0.302 0.000 0.916 58 G HN 0.117 nan 8.290 nan 0.000 0.700 59 R N 0.424 121.063 120.500 0.232 0.000 2.237 59 R HA -0.033 4.322 4.340 0.026 0.000 0.219 59 R C 1.254 177.651 176.300 0.162 0.000 1.080 59 R CA 1.819 58.039 56.100 0.200 0.000 0.995 59 R CB -0.082 30.363 30.300 0.242 0.000 0.875 59 R HN 0.462 nan 8.270 nan 0.000 0.462 60 E N 0.575 120.854 120.200 0.132 0.000 2.409 60 E HA -0.133 4.233 4.350 0.026 0.000 0.198 60 E C 0.776 177.310 176.600 -0.109 0.000 1.024 60 E CA 0.972 57.349 56.400 -0.039 0.000 0.861 60 E CB -0.432 29.130 29.700 -0.230 0.000 0.788 60 E HN 0.552 nan 8.360 nan 0.000 0.521 61 Y N -0.433 119.853 120.300 -0.023 0.000 2.517 61 Y HA -0.011 4.555 4.550 0.026 0.000 0.281 61 Y C 1.987 177.889 175.900 0.005 0.000 1.125 61 Y CA -0.001 58.062 58.100 -0.062 0.000 1.283 61 Y CB 0.166 38.533 38.460 -0.155 0.000 1.042 61 Y HN -0.095 nan 8.280 nan 0.000 0.547 62 V N 1.276 121.237 119.914 0.078 0.000 2.250 62 V HA -0.296 3.840 4.120 0.026 0.000 0.250 62 V C -0.347 175.752 176.094 0.008 0.000 1.060 62 V CA 2.242 64.501 62.300 -0.068 0.000 1.030 62 V CB -1.801 29.643 31.823 -0.632 0.000 0.643 62 V HN 0.288 nan 8.190 nan 0.000 0.445 63 P HA -0.171 nan 4.420 nan 0.000 0.216 63 P C 1.906 179.280 177.300 0.125 0.000 1.153 63 P CA 1.312 64.463 63.100 0.084 0.000 0.858 63 P CB -0.095 31.660 31.700 0.093 0.000 0.789 64 L N -0.822 120.500 121.223 0.164 0.000 2.141 64 L HA -0.004 4.351 4.340 0.026 0.000 0.209 64 L C 2.179 179.222 176.870 0.288 0.000 1.094 64 L CA 1.699 56.664 54.840 0.210 0.000 0.763 64 L CB -1.440 40.717 42.059 0.163 0.000 0.908 64 L HN -0.136 nan 8.230 nan 0.000 0.437 65 A N -0.624 122.399 122.820 0.339 0.000 1.898 65 A HA -0.123 4.213 4.320 0.026 0.000 0.216 65 A C 2.215 179.773 177.584 -0.044 0.000 1.181 65 A CA 1.751 53.876 52.037 0.147 0.000 0.620 65 A CB -0.745 18.322 19.000 0.112 0.000 0.819 65 A HN 0.457 nan 8.150 nan 0.000 0.442 66 L N -1.113 120.061 121.223 -0.081 0.000 2.056 66 L HA -0.158 4.197 4.340 0.026 0.000 0.207 66 L C 2.759 179.578 176.870 -0.086 0.000 1.078 66 L CA 1.643 56.377 54.840 -0.176 0.000 0.749 66 L CB -0.471 41.522 42.059 -0.110 0.000 0.901 66 L HN 0.375 nan 8.230 nan 0.000 0.433 67 R N 0.422 120.917 120.500 -0.008 0.000 2.075 67 R HA -0.095 4.261 4.340 0.026 0.000 0.232 67 R C 2.286 178.531 176.300 -0.092 0.000 1.126 67 R CA 1.892 57.996 56.100 0.006 0.000 0.963 67 R CB -0.708 29.669 30.300 0.127 0.000 0.858 67 R HN 0.144 nan 8.270 nan 0.000 0.435 68 S N 0.464 116.090 115.700 -0.123 0.000 2.368 68 S HA -0.181 4.304 4.470 0.026 0.000 0.225 68 S C 1.692 176.066 174.600 -0.376 0.000 1.030 68 S CA 1.378 59.387 58.200 -0.319 0.000 0.999 68 S CB -0.362 62.737 63.200 -0.169 0.000 0.844 68 S HN 0.395 nan 8.310 nan 0.000 0.459 69 Q N 1.672 121.387 119.800 -0.142 0.000 2.050 69 Q HA -0.152 4.203 4.340 0.026 0.000 0.202 69 Q C 1.959 177.859 176.000 -0.167 0.000 0.980 69 Q CA 1.854 57.580 55.803 -0.128 0.000 0.840 69 Q CB -0.487 28.155 28.738 -0.160 0.000 0.898 69 Q HN 0.387 nan 8.270 nan 0.000 0.424 70 E N -0.168 120.004 120.200 -0.047 0.000 2.085 70 E HA -0.138 4.228 4.350 0.026 0.000 0.194 70 E C 1.830 178.443 176.600 0.023 0.000 0.994 70 E CA 1.307 57.757 56.400 0.083 0.000 0.801 70 E CB -0.410 29.323 29.700 0.055 0.000 0.743 70 E HN 0.515 nan 8.360 nan 0.000 0.453 71 L N -1.131 120.009 121.223 -0.138 0.000 2.141 71 L HA -0.119 4.236 4.340 0.026 0.000 0.209 71 L C 2.187 178.941 176.870 -0.193 0.000 1.094 71 L CA 1.094 55.815 54.840 -0.199 0.000 0.763 71 L CB -0.414 41.423 42.059 -0.369 0.000 0.908 71 L HN 0.295 nan 8.230 nan 0.000 0.437 72 W N -1.565 119.642 121.300 -0.154 0.000 2.388 72 W HA -0.188 4.489 4.660 0.028 0.000 0.294 72 W C 2.404 178.817 176.519 -0.176 0.000 1.212 72 W CA -0.026 57.179 57.345 -0.233 0.000 1.271 72 W CB -0.257 28.969 29.460 -0.390 0.000 1.126 72 W HN 0.039 nan 8.180 nan 0.000 0.535 73 Y N 0.777 121.138 120.300 0.101 0.000 2.242 73 Y HA -0.194 4.370 4.550 0.023 0.000 0.291 73 Y C 2.223 178.167 175.900 0.073 0.000 1.137 73 Y CA 1.255 59.395 58.100 0.066 0.000 1.181 73 Y CB -0.994 37.480 38.460 0.023 0.000 0.989 73 Y HN 0.075 nan 8.280 nan 0.000 0.527 74 E N -0.560 119.766 120.200 0.209 0.000 2.077 74 E HA -0.211 4.155 4.350 0.026 0.000 0.193 74 E C 2.091 178.766 176.600 0.125 0.000 0.989 74 E CA 1.153 57.641 56.400 0.146 0.000 0.800 74 E CB -0.401 29.369 29.700 0.117 0.000 0.746 74 E HN 0.264 nan 8.360 nan 0.000 0.452 75 L N 1.653 122.929 121.223 0.088 0.000 2.046 75 L HA -0.200 4.156 4.340 0.026 0.000 0.208 75 L C 2.228 179.138 176.870 0.067 0.000 1.077 75 L CA 1.849 56.699 54.840 0.017 0.000 0.747 75 L CB -0.371 41.631 42.059 -0.094 0.000 0.896 75 L HN -0.005 nan 8.230 nan 0.000 0.432 76 E N 0.035 120.313 120.200 0.131 0.000 2.097 76 E HA -0.265 4.100 4.350 0.026 0.000 0.196 76 E C 2.079 178.753 176.600 0.123 0.000 1.000 76 E CA 1.830 58.318 56.400 0.146 0.000 0.804 76 E CB -0.112 29.727 29.700 0.233 0.000 0.740 76 E HN 0.499 nan 8.360 nan 0.000 0.454 77 K N -0.220 120.258 120.400 0.130 0.000 2.365 77 K HA -0.047 4.288 4.320 0.026 0.000 0.199 77 K C 1.720 178.379 176.600 0.097 0.000 1.045 77 K CA 1.070 57.421 56.287 0.107 0.000 0.962 77 K CB 0.090 32.652 32.500 0.104 0.000 0.759 77 K HN 0.225 nan 8.250 nan 0.000 0.469 78 E N -0.045 120.216 120.200 0.102 0.000 2.400 78 E HA -0.004 4.362 4.350 0.026 0.000 0.195 78 E C 0.430 177.097 176.600 0.110 0.000 1.012 78 E CA 0.321 56.788 56.400 0.112 0.000 0.875 78 E CB 0.722 30.506 29.700 0.141 0.000 0.859 78 E HN 0.006 nan 8.360 nan 0.000 0.498 79 T N -0.996 113.614 114.554 0.093 0.000 2.887 79 T HA 0.112 4.477 4.350 0.026 0.000 0.292 79 T C 0.491 175.229 174.700 0.062 0.000 1.087 79 T CA -0.798 61.361 62.100 0.098 0.000 1.009 79 T CB 1.172 70.088 68.868 0.080 0.000 1.203 79 T HN 0.174 nan 8.240 nan 0.000 0.518 80 H N 0.645 119.644 119.070 -0.119 0.000 2.551 80 H HA 0.185 4.757 4.556 0.026 0.000 0.266 80 H C 0.227 175.451 175.328 -0.173 0.000 0.964 80 H CA 0.057 56.012 56.048 -0.156 0.000 1.180 80 H CB -0.429 29.209 29.762 -0.207 0.000 1.408 80 H HN 0.459 nan 8.280 nan 0.000 0.563 81 H N 1.815 120.577 119.070 -0.514 0.000 2.732 81 H HA 0.153 4.724 4.556 0.025 0.000 0.351 81 H C 0.123 175.326 175.328 -0.209 0.000 1.090 81 H CA -0.164 55.643 56.048 -0.402 0.000 1.431 81 H CB 1.489 31.030 29.762 -0.367 0.000 1.447 81 H HN 0.107 nan 8.280 nan 0.000 0.582 82 K N 2.482 122.823 120.400 -0.099 0.000 2.368 82 K HA 0.055 4.391 4.320 0.026 0.000 0.282 82 K C 0.495 177.081 176.600 -0.023 0.000 1.035 82 K CA -0.072 56.134 56.287 -0.135 0.000 0.973 82 K CB 0.215 32.478 32.500 -0.395 0.000 0.957 82 K HN 0.400 nan 8.250 nan 0.000 0.474 83 I N 3.226 123.861 120.570 0.108 0.000 3.366 83 I HA 0.218 4.404 4.170 0.026 0.000 0.267 83 I C 0.140 176.421 176.117 0.273 0.000 1.149 83 I CA 0.374 61.769 61.300 0.158 0.000 1.436 83 I CB -0.465 37.603 38.000 0.112 0.000 1.379 83 I HN 0.564 nan 8.210 nan 0.000 0.460 84 F N 0.848 120.862 119.950 0.106 0.000 2.591 84 F HA 0.555 5.101 4.527 0.032 0.000 0.309 84 F C -0.928 174.957 175.800 0.143 0.000 1.098 84 F CA -0.277 57.742 58.000 0.030 0.000 0.937 84 F CB 1.945 40.887 39.000 -0.097 0.000 1.250 84 F HN -0.296 nan 8.300 nan 0.000 0.447 85 T N 5.073 119.180 114.554 -0.745 0.000 2.841 85 T HA 0.245 4.610 4.350 0.026 0.000 0.285 85 T C -0.749 173.371 174.700 -0.965 0.000 0.991 85 T CA -0.802 61.003 62.100 -0.491 0.000 0.966 85 T CB 1.486 70.323 68.868 -0.052 0.000 0.962 85 T HN 0.574 nan 8.240 nan 0.000 0.438 86 K N 2.939 123.034 120.400 -0.509 0.000 2.155 86 K HA 0.116 4.451 4.320 0.026 0.000 0.240 86 K C 1.498 178.100 176.600 0.003 0.000 1.193 86 K CA -0.145 56.016 56.287 -0.210 0.000 1.104 86 K CB -0.236 32.397 32.500 0.222 0.000 1.558 86 K HN 0.776 nan 8.250 nan 0.000 0.313 87 T N -0.582 113.963 114.554 -0.014 0.000 3.023 87 T HA 0.121 4.487 4.350 0.026 0.000 0.266 87 T C 0.931 175.738 174.700 0.179 0.000 1.093 87 T CA 0.307 62.484 62.100 0.128 0.000 1.129 87 T CB -0.201 68.758 68.868 0.152 0.000 0.899 87 T HN 0.585 nan 8.240 nan 0.000 0.491 88 G N 0.001 108.848 108.800 0.078 0.000 2.733 88 G HA2 0.065 4.040 3.960 0.026 0.000 0.686 88 G HA3 0.065 4.040 3.960 0.026 0.000 0.686 88 G C -0.936 173.935 174.900 -0.048 0.000 1.373 88 G CA -0.595 44.473 45.100 -0.054 0.000 0.838 88 G HN 0.875 nan 8.290 nan 0.000 0.588 89 V N 1.659 121.428 119.914 -0.242 0.000 2.577 89 V HA 0.658 4.793 4.120 0.026 0.000 0.303 89 V C 0.091 176.173 176.094 -0.020 0.000 1.042 89 V CA -0.717 61.520 62.300 -0.104 0.000 0.872 89 V CB 1.554 33.292 31.823 -0.141 0.000 0.998 89 V HN 1.136 nan 8.190 nan 0.000 0.423 90 L N 6.378 127.651 121.223 0.084 0.000 2.295 90 L HA 0.775 5.130 4.340 0.026 0.000 0.285 90 L C -0.600 176.298 176.870 0.046 0.000 1.035 90 L CA 0.145 55.047 54.840 0.103 0.000 0.806 90 L CB 1.675 43.605 42.059 -0.214 0.000 1.214 90 L HN 0.452 nan 8.230 nan 0.000 0.426 91 V N 6.498 126.461 119.914 0.083 0.000 2.483 91 V HA 0.608 4.743 4.120 0.026 0.000 0.297 91 V C -0.568 175.619 176.094 0.155 0.000 1.027 91 V CA -0.395 61.939 62.300 0.057 0.000 0.855 91 V CB 1.161 32.991 31.823 0.012 0.000 0.995 91 V HN 0.717 nan 8.190 nan 0.000 0.424 92 F N 2.234 122.268 119.950 0.140 0.000 2.664 92 F HA 1.068 5.608 4.527 0.022 0.000 0.317 92 F C -0.006 175.850 175.800 0.093 0.000 1.108 92 F CA -1.032 57.039 58.000 0.119 0.000 0.957 92 F CB 1.670 40.760 39.000 0.149 0.000 1.365 92 F HN 0.814 nan 8.300 nan 0.000 0.475 93 G N -0.327 108.716 108.800 0.404 0.000 2.349 93 G HA2 0.508 4.483 3.960 0.026 0.000 0.294 93 G HA3 0.508 4.483 3.960 0.026 0.000 0.294 93 G C -3.666 170.856 174.900 -0.630 0.000 1.380 93 G CA -1.271 43.797 45.100 -0.054 0.000 0.811 93 G HN 0.484 nan 8.290 nan 0.000 0.519 94 P HA 0.219 nan 4.420 nan 0.000 0.267 94 P C -0.224 176.937 177.300 -0.233 0.000 1.205 94 P CA 0.066 62.767 63.100 -0.665 0.000 0.765 94 P CB 0.440 31.924 31.700 -0.360 0.000 0.828 95 K N 2.665 122.996 120.400 -0.115 0.000 2.491 95 K HA 0.107 4.443 4.320 0.026 0.000 0.279 95 K C 1.454 178.041 176.600 -0.021 0.000 1.026 95 K CA 1.174 57.443 56.287 -0.031 0.000 1.070 95 K CB -0.550 31.957 32.500 0.012 0.000 0.887 95 K HN 0.824 nan 8.250 nan 0.000 0.481 96 G N 2.942 111.735 108.800 -0.011 0.000 2.175 96 G HA2 -0.325 3.650 3.960 0.026 0.000 0.265 96 G HA3 -0.325 3.650 3.960 0.026 0.000 0.265 96 G C 0.212 175.110 174.900 -0.004 0.000 0.979 96 G CA 0.663 45.762 45.100 -0.002 0.000 0.663 96 G HN 0.772 nan 8.290 nan 0.000 0.533 97 E N -0.421 119.769 120.200 -0.017 0.000 2.789 97 E HA 0.381 4.747 4.350 0.026 0.000 0.208 97 E C -0.037 176.561 176.600 -0.002 0.000 0.988 97 E CA 0.371 56.766 56.400 -0.009 0.000 1.092 97 E CB 1.000 30.692 29.700 -0.014 0.000 1.066 97 E HN 0.237 nan 8.360 nan 0.000 0.465 98 S N 0.024 115.727 115.700 0.006 0.000 2.775 98 S HA 0.462 4.947 4.470 0.026 0.000 0.277 98 S C 0.517 175.143 174.600 0.045 0.000 1.156 98 S CA -0.255 57.967 58.200 0.037 0.000 1.081 98 S CB 1.077 64.305 63.200 0.047 0.000 1.054 98 S HN 0.230 nan 8.310 nan 0.000 0.482 99 A N 4.402 127.255 122.820 0.055 0.000 1.972 99 A HA 0.057 4.393 4.320 0.026 0.000 0.219 99 A C 1.592 179.210 177.584 0.055 0.000 1.169 99 A CA 1.324 53.388 52.037 0.044 0.000 0.635 99 A CB -0.726 18.300 19.000 0.042 0.000 0.810 99 A HN 0.908 nan 8.150 nan 0.000 0.446 100 F N 0.787 120.701 119.950 -0.060 0.000 2.075 100 F HA -0.153 4.388 4.527 0.024 0.000 0.297 100 F C 2.285 178.045 175.800 -0.068 0.000 1.113 100 F CA 1.978 59.924 58.000 -0.089 0.000 1.218 100 F CB -0.557 38.379 39.000 -0.106 0.000 0.984 100 F HN 0.026 nan 8.300 nan 0.000 0.472 101 V N 0.702 120.563 119.914 -0.090 0.000 2.287 101 V HA -0.330 3.805 4.120 0.026 0.000 0.248 101 V C 2.761 178.764 176.094 -0.150 0.000 1.053 101 V CA 1.909 64.116 62.300 -0.154 0.000 1.027 101 V CB -1.704 30.119 31.823 -0.000 0.000 0.646 101 V HN 0.504 nan 8.190 nan 0.000 0.447 102 A N 0.076 122.848 122.820 -0.080 0.000 1.877 102 A HA -0.274 4.061 4.320 0.026 0.000 0.216 102 A C 2.214 179.752 177.584 -0.076 0.000 1.186 102 A CA 2.151 54.155 52.037 -0.055 0.000 0.620 102 A CB -0.563 18.424 19.000 -0.021 0.000 0.822 102 A HN 0.565 nan 8.150 nan 0.000 0.443 103 E N -0.344 119.794 120.200 -0.103 0.000 2.150 103 E HA -0.096 4.269 4.350 0.026 0.000 0.193 103 E C 1.914 178.430 176.600 -0.140 0.000 0.985 103 E CA 1.832 58.177 56.400 -0.092 0.000 0.814 103 E CB -0.571 29.084 29.700 -0.075 0.000 0.752 103 E HN 0.515 nan 8.360 nan 0.000 0.466 104 T N 0.522 114.906 114.554 -0.283 0.000 2.737 104 T HA -0.127 4.238 4.350 0.026 0.000 0.265 104 T C 1.825 176.450 174.700 -0.125 0.000 1.038 104 T CA 1.719 63.645 62.100 -0.291 0.000 1.144 104 T CB -0.200 68.371 68.868 -0.495 0.000 0.866 104 T HN 0.213 nan 8.240 nan 0.000 0.434 105 M N 0.743 120.284 119.600 -0.098 0.000 2.086 105 M HA -0.082 4.414 4.480 0.026 0.000 0.261 105 M C 2.475 178.776 176.300 0.003 0.000 1.067 105 M CA 1.360 56.643 55.300 -0.029 0.000 1.116 105 M CB -0.393 32.197 32.600 -0.016 0.000 1.348 105 M HN 0.043 nan 8.290 nan 0.000 0.407 106 E N 0.637 120.837 120.200 -0.001 0.000 2.077 106 E HA -0.118 4.247 4.350 0.026 0.000 0.193 106 E C 2.148 178.790 176.600 0.070 0.000 0.989 106 E CA 1.541 57.958 56.400 0.029 0.000 0.800 106 E CB -0.340 29.374 29.700 0.023 0.000 0.746 106 E HN 0.492 nan 8.360 nan 0.000 0.452 107 A N 1.258 124.121 122.820 0.073 0.000 1.902 107 A HA -0.110 4.226 4.320 0.026 0.000 0.217 107 A C 2.414 180.107 177.584 0.181 0.000 1.181 107 A CA 2.147 54.274 52.037 0.150 0.000 0.623 107 A CB -0.601 18.454 19.000 0.092 0.000 0.818 107 A HN 0.272 nan 8.150 nan 0.000 0.443 108 A N -0.228 122.653 122.820 0.101 0.000 1.902 108 A HA -0.174 4.161 4.320 0.026 0.000 0.217 108 A C 2.126 179.777 177.584 0.111 0.000 1.181 108 A CA 1.905 54.003 52.037 0.102 0.000 0.623 108 A CB -0.435 18.601 19.000 0.059 0.000 0.818 108 A HN 0.549 nan 8.150 nan 0.000 0.443 109 K N -0.730 119.720 120.400 0.084 0.000 2.002 109 K HA -0.174 4.162 4.320 0.026 0.000 0.209 109 K C 2.160 178.795 176.600 0.059 0.000 1.048 109 K CA 1.606 57.931 56.287 0.063 0.000 0.930 109 K CB -0.167 32.359 32.500 0.043 0.000 0.714 109 K HN 0.667 nan 8.250 nan 0.000 0.438 110 E N 0.120 120.364 120.200 0.072 0.000 2.153 110 E HA -0.185 4.181 4.350 0.026 0.000 0.194 110 E C 0.791 177.317 176.600 -0.124 0.000 0.988 110 E CA 1.206 57.601 56.400 -0.009 0.000 0.811 110 E CB 0.138 29.843 29.700 0.008 0.000 0.746 110 E HN 0.398 nan 8.360 nan 0.000 0.466 111 H N -1.024 118.071 119.070 0.043 0.000 2.520 111 H HA 0.251 4.823 4.556 0.026 0.000 0.284 111 H C -0.037 175.318 175.328 0.045 0.000 1.037 111 H CA 0.565 56.641 56.048 0.046 0.000 1.168 111 H CB 0.867 30.666 29.762 0.062 0.000 1.497 111 H HN -0.019 nan 8.280 nan 0.000 0.547 112 S N 0.799 116.564 115.700 0.107 0.000 3.628 112 S HA -0.173 4.312 4.470 0.026 0.000 0.373 112 S C -0.115 174.548 174.600 0.104 0.000 0.968 112 S CA -0.165 58.085 58.200 0.083 0.000 1.215 112 S CB -1.718 61.516 63.200 0.056 0.000 0.912 112 S HN 0.382 nan 8.310 nan 0.000 0.495 113 L N 1.485 122.780 121.223 0.121 0.000 2.357 113 L HA 0.425 4.780 4.340 0.026 0.000 0.273 113 L C 0.986 177.912 176.870 0.094 0.000 1.080 113 L CA -0.732 54.179 54.840 0.120 0.000 0.803 113 L CB 1.201 43.342 42.059 0.135 0.000 1.174 113 L HN 0.207 nan 8.230 nan 0.000 0.443 114 T N 2.911 117.521 114.554 0.093 0.000 2.727 114 T HA 0.400 4.765 4.350 0.026 0.000 0.295 114 T C -0.067 174.670 174.700 0.062 0.000 0.915 114 T CA -0.345 61.803 62.100 0.080 0.000 1.066 114 T CB 0.301 69.220 68.868 0.085 0.000 0.891 114 T HN 0.438 nan 8.240 nan 0.000 0.516 115 V N 0.366 120.323 119.914 0.072 0.000 3.159 115 V HA 0.749 4.885 4.120 0.026 0.000 0.308 115 V C -1.460 174.712 176.094 0.130 0.000 1.190 115 V CA -1.263 61.083 62.300 0.076 0.000 1.037 115 V CB 2.700 34.559 31.823 0.060 0.000 1.060 115 V HN 0.466 nan 8.190 nan 0.000 0.437 116 D N 2.087 122.611 120.400 0.207 0.000 2.256 116 D HA 0.690 5.346 4.640 0.026 0.000 0.246 116 D C -0.760 175.667 176.300 0.212 0.000 1.042 116 D CA 0.004 54.139 54.000 0.226 0.000 0.841 116 D CB 2.216 43.212 40.800 0.327 0.000 1.223 116 D HN 0.642 nan 8.370 nan 0.000 0.470 117 L N 3.137 124.448 121.223 0.147 0.000 2.305 117 L HA 0.583 4.939 4.340 0.026 0.000 0.284 117 L C -0.127 176.811 176.870 0.113 0.000 1.013 117 L CA -0.684 54.233 54.840 0.128 0.000 0.819 117 L CB 0.811 42.923 42.059 0.089 0.000 1.227 117 L HN 0.204 nan 8.230 nan 0.000 0.417 118 L N 1.317 122.620 121.223 0.132 0.000 2.502 118 L HA 0.865 5.220 4.340 0.026 0.000 0.253 118 L C -1.185 175.748 176.870 0.105 0.000 1.070 118 L CA -0.813 54.087 54.840 0.100 0.000 0.871 118 L CB 2.399 44.512 42.059 0.089 0.000 1.487 118 L HN 0.671 nan 8.230 nan 0.000 0.408 119 E N -0.713 119.531 120.200 0.073 0.000 2.437 119 E HA 0.616 4.982 4.350 0.026 0.000 0.280 119 E C 0.154 176.780 176.600 0.042 0.000 1.044 119 E CA -0.574 55.870 56.400 0.072 0.000 0.826 119 E CB 1.439 31.179 29.700 0.067 0.000 1.358 119 E HN 1.101 nan 8.360 nan 0.000 0.459 120 G N 1.746 110.573 108.800 0.045 0.000 2.652 120 G HA2 -0.465 3.510 3.960 0.026 0.000 0.318 120 G HA3 -0.465 3.510 3.960 0.026 0.000 0.318 120 G C 0.674 175.560 174.900 -0.023 0.000 1.295 120 G CA 0.877 45.983 45.100 0.011 0.000 0.999 120 G HN 0.873 nan 8.290 nan 0.000 0.548 121 D N 0.936 121.318 120.400 -0.031 0.000 2.263 121 D HA -0.077 4.579 4.640 0.026 0.000 0.208 121 D C 2.259 178.531 176.300 -0.047 0.000 0.971 121 D CA 1.539 55.512 54.000 -0.045 0.000 0.867 121 D CB -0.152 40.621 40.800 -0.044 0.000 0.929 121 D HN 0.713 nan 8.370 nan 0.000 0.492 122 E N 0.068 120.246 120.200 -0.036 0.000 2.110 122 E HA -0.148 4.217 4.350 0.026 0.000 0.193 122 E C 2.368 178.930 176.600 -0.063 0.000 0.988 122 E CA 0.602 56.968 56.400 -0.056 0.000 0.804 122 E CB 0.094 29.773 29.700 -0.035 0.000 0.745 122 E HN 0.451 nan 8.360 nan 0.000 0.458 123 I N 1.523 122.096 120.570 0.005 0.000 2.202 123 I HA -0.283 3.902 4.170 0.026 0.000 0.242 123 I C 1.927 178.093 176.117 0.081 0.000 1.091 123 I CA 1.253 62.617 61.300 0.107 0.000 1.368 123 I CB -0.438 37.606 38.000 0.073 0.000 1.058 123 I HN 0.121 nan 8.210 nan 0.000 0.410 124 N N 0.616 119.312 118.700 -0.006 0.000 2.166 124 N HA -0.164 4.591 4.740 0.026 0.000 0.186 124 N C 1.782 177.267 175.510 -0.042 0.000 1.019 124 N CA 0.754 53.793 53.050 -0.018 0.000 0.856 124 N CB 0.015 38.469 38.487 -0.055 0.000 0.993 124 N HN 0.252 nan 8.380 nan 0.000 0.426 125 K N 1.382 121.732 120.400 -0.083 0.000 2.025 125 K HA -0.081 4.255 4.320 0.026 0.000 0.207 125 K C 2.050 178.528 176.600 -0.204 0.000 1.049 125 K CA 0.803 57.018 56.287 -0.121 0.000 0.933 125 K CB -0.318 32.111 32.500 -0.118 0.000 0.714 125 K HN 0.200 nan 8.250 nan 0.000 0.438 126 R N -0.628 119.672 120.500 -0.332 0.000 2.075 126 R HA -0.088 4.267 4.340 0.026 0.000 0.232 126 R C 0.128 175.994 176.300 -0.722 0.000 1.126 126 R CA 0.940 56.640 56.100 -0.667 0.000 0.963 126 R CB 0.230 29.833 30.300 -1.163 0.000 0.858 126 R HN 0.109 nan 8.270 nan 0.000 0.435 127 W N 1.876 123.086 121.300 -0.150 0.000 2.406 127 W HA 0.362 5.028 4.660 0.011 0.000 0.308 127 W C -2.553 173.915 176.519 -0.084 0.000 0.965 127 W CA -2.864 54.394 57.345 -0.145 0.000 1.589 127 W CB 0.855 30.168 29.460 -0.245 0.000 1.417 127 W HN -0.040 nan 8.180 nan 0.000 0.415 128 P HA 0.118 nan 4.420 nan 0.000 0.265 128 P C 0.991 178.276 177.300 -0.025 0.000 1.193 128 P CA 1.661 64.763 63.100 0.002 0.000 0.765 128 P CB 0.853 32.530 31.700 -0.039 0.000 0.823 129 G N 2.477 111.254 108.800 -0.038 0.000 2.284 129 G HA2 -0.159 3.816 3.960 0.026 0.000 0.201 129 G HA3 -0.159 3.816 3.960 0.026 0.000 0.201 129 G C -0.026 174.983 174.900 0.182 0.000 0.998 129 G CA -0.491 44.533 45.100 -0.128 0.000 0.651 129 G HN 0.461 nan 8.290 nan 0.000 0.489 130 I N 2.614 123.290 120.570 0.176 0.000 2.354 130 I HA 0.531 4.717 4.170 0.026 0.000 0.292 130 I C 0.118 176.241 176.117 0.010 0.000 0.989 130 I CA -0.198 61.186 61.300 0.140 0.000 1.188 130 I CB 2.009 40.083 38.000 0.123 0.000 1.342 130 I HN 0.214 nan 8.210 nan 0.000 0.457 131 T N 3.897 118.420 114.554 -0.051 0.000 2.963 131 T HA 0.611 4.976 4.350 0.026 0.000 0.328 131 T C -0.520 174.051 174.700 -0.214 0.000 1.048 131 T CA -0.689 61.331 62.100 -0.135 0.000 1.033 131 T CB 0.725 69.504 68.868 -0.148 0.000 1.010 131 T HN 0.354 nan 8.240 nan 0.000 0.469 132 V N 0.566 120.310 119.914 -0.283 0.000 2.919 132 V HA 0.874 5.009 4.120 0.026 0.000 0.316 132 V C -2.874 172.966 176.094 -0.423 0.000 1.077 132 V CA -3.046 58.980 62.300 -0.456 0.000 0.977 132 V CB 1.188 32.591 31.823 -0.701 0.000 1.039 132 V HN 0.528 nan 8.190 nan 0.000 0.441 133 P HA 0.239 nan 4.420 nan 0.000 0.271 133 P C 0.549 177.780 177.300 -0.115 0.000 1.233 133 P CA -0.104 62.830 63.100 -0.277 0.000 0.789 133 P CB 0.493 32.060 31.700 -0.221 0.000 0.951 134 E N 0.655 120.831 120.200 -0.040 0.000 2.265 134 E HA -0.204 4.161 4.350 0.026 0.000 0.196 134 E C 1.015 177.659 176.600 0.073 0.000 0.996 134 E CA 1.248 57.652 56.400 0.006 0.000 0.832 134 E CB -0.478 29.220 29.700 -0.003 0.000 0.756 134 E HN 0.579 nan 8.360 nan 0.000 0.491 135 N N -0.673 118.108 118.700 0.135 0.000 2.449 135 N HA -0.087 4.668 4.740 0.026 0.000 0.191 135 N C -0.340 175.323 175.510 0.254 0.000 1.161 135 N CA 0.081 53.233 53.050 0.169 0.000 0.863 135 N CB 0.105 38.686 38.487 0.156 0.000 0.980 135 N HN -0.049 nan 8.380 nan 0.000 0.458 136 Y N 1.298 121.599 120.300 0.002 0.000 2.376 136 Y HA 0.367 4.932 4.550 0.026 0.000 0.325 136 Y C 0.233 176.141 175.900 0.014 0.000 1.199 136 Y CA -1.502 56.602 58.100 0.007 0.000 1.206 136 Y CB 0.849 39.268 38.460 -0.069 0.000 1.229 136 Y HN 0.204 nan 8.280 nan 0.000 0.480 137 N N 0.970 119.758 118.700 0.147 0.000 2.509 137 N HA 0.850 5.605 4.740 0.026 0.000 0.280 137 N C -1.750 173.872 175.510 0.186 0.000 1.306 137 N CA -0.810 52.318 53.050 0.129 0.000 0.782 137 N CB 2.094 40.631 38.487 0.082 0.000 1.493 137 N HN 0.648 nan 8.380 nan 0.000 0.498 138 A N -0.255 122.679 122.820 0.189 0.000 2.602 138 A HA 0.740 5.075 4.320 0.026 0.000 0.290 138 A C -1.660 176.046 177.584 0.204 0.000 1.114 138 A CA -0.807 51.378 52.037 0.247 0.000 0.683 138 A CB 1.238 20.445 19.000 0.346 0.000 1.281 138 A HN 0.786 nan 8.150 nan 0.000 0.416 139 I N 0.449 121.138 120.570 0.198 0.000 2.512 139 I HA 0.664 4.850 4.170 0.026 0.000 0.287 139 I C -1.954 174.305 176.117 0.236 0.000 1.069 139 I CA -0.744 60.661 61.300 0.175 0.000 1.056 139 I CB 1.190 39.234 38.000 0.073 0.000 1.229 139 I HN 0.655 nan 8.210 nan 0.000 0.429 140 F N 7.549 127.576 119.950 0.127 0.000 2.436 140 F HA 0.482 5.027 4.527 0.030 0.000 0.340 140 F C -0.358 175.502 175.800 0.100 0.000 1.113 140 F CA -0.423 57.653 58.000 0.128 0.000 1.022 140 F CB 1.357 40.540 39.000 0.304 0.000 1.128 140 F HN 0.503 nan 8.300 nan 0.000 0.466 141 E N 8.474 128.263 120.200 -0.684 0.000 2.101 141 E HA 0.314 4.679 4.350 0.026 0.000 0.260 141 E C -2.089 173.949 176.600 -0.937 0.000 0.897 141 E CA -2.323 53.741 56.400 -0.560 0.000 0.744 141 E CB 1.301 30.813 29.700 -0.313 0.000 1.140 141 E HN 0.387 nan 8.360 nan 0.000 0.419 142 P HA -0.097 nan 4.420 nan 0.000 0.221 142 P C 0.108 177.353 177.300 -0.090 0.000 1.150 142 P CA 1.025 63.885 63.100 -0.400 0.000 0.800 142 P CB 0.236 31.965 31.700 0.048 0.000 0.787 143 N N -0.417 118.255 118.700 -0.046 0.000 2.336 143 N HA 0.009 4.764 4.740 0.026 0.000 0.189 143 N C 0.772 176.356 175.510 0.124 0.000 1.113 143 N CA -0.160 52.961 53.050 0.118 0.000 0.858 143 N CB 0.105 38.706 38.487 0.190 0.000 0.970 143 N HN 0.229 nan 8.380 nan 0.000 0.471 144 S N -0.957 114.663 115.700 -0.134 0.000 2.694 144 S HA 0.872 5.357 4.470 0.026 0.000 0.278 144 S C 0.567 175.222 174.600 0.091 0.000 1.152 144 S CA -0.283 57.787 58.200 -0.216 0.000 1.010 144 S CB 1.949 64.812 63.200 -0.561 0.000 1.104 144 S HN 0.185 nan 8.310 nan 0.000 0.547 145 G N -0.985 107.912 108.800 0.163 0.000 2.565 145 G HA2 0.446 4.422 3.960 0.026 0.000 0.142 145 G HA3 0.446 4.422 3.960 0.026 0.000 0.142 145 G C -1.755 173.131 174.900 -0.025 0.000 1.181 145 G CA -0.108 44.998 45.100 0.011 0.000 1.066 145 G HN 1.038 nan 8.290 nan 0.000 0.530 146 V N 1.148 120.915 119.914 -0.245 0.000 2.540 146 V HA 0.652 4.787 4.120 0.026 0.000 0.302 146 V C -0.314 175.525 176.094 -0.425 0.000 1.035 146 V CA -0.470 61.701 62.300 -0.215 0.000 0.873 146 V CB 1.336 33.096 31.823 -0.106 0.000 0.992 146 V HN 0.560 nan 8.190 nan 0.000 0.428 147 L N 4.102 125.094 121.223 -0.385 0.000 2.325 147 L HA 0.576 4.932 4.340 0.026 0.000 0.278 147 L C -0.936 175.502 176.870 -0.720 0.000 1.023 147 L CA -0.405 54.153 54.840 -0.470 0.000 0.811 147 L CB 1.713 43.490 42.059 -0.470 0.000 1.249 147 L HN 0.499 nan 8.230 nan 0.000 0.431 148 F N 0.960 120.724 119.950 -0.311 0.000 2.384 148 F HA 0.110 4.649 4.527 0.021 0.000 0.359 148 F C 1.638 177.230 175.800 -0.346 0.000 1.143 148 F CA -0.405 57.401 58.000 -0.323 0.000 1.216 148 F CB 0.614 39.446 39.000 -0.280 0.000 1.512 148 F HN 0.598 nan 8.300 nan 0.000 0.573 149 S N 0.274 115.707 115.700 -0.445 0.000 2.380 149 S HA -0.290 4.195 4.470 0.026 0.000 0.229 149 S C 1.659 176.081 174.600 -0.298 0.000 1.043 149 S CA 1.762 59.542 58.200 -0.701 0.000 1.038 149 S CB -0.335 61.992 63.200 -1.454 0.000 0.872 149 S HN 0.674 nan 8.310 nan 0.000 0.456 150 E N 1.484 121.566 120.200 -0.197 0.000 2.106 150 E HA -0.051 4.315 4.350 0.026 0.000 0.192 150 E C 1.929 178.440 176.600 -0.148 0.000 0.984 150 E CA 0.944 57.278 56.400 -0.110 0.000 0.806 150 E CB -0.214 29.448 29.700 -0.064 0.000 0.750 150 E HN 0.492 nan 8.360 nan 0.000 0.458 151 N N 0.478 119.085 118.700 -0.155 0.000 2.188 151 N HA -0.113 4.642 4.740 0.026 0.000 0.184 151 N C 1.762 177.149 175.510 -0.205 0.000 1.018 151 N CA 0.802 53.706 53.050 -0.243 0.000 0.858 151 N CB -0.538 37.859 38.487 -0.150 0.000 0.989 151 N HN 0.191 nan 8.380 nan 0.000 0.426 152 C N 0.889 120.120 119.300 -0.115 0.000 2.413 152 C HA -0.008 4.468 4.460 0.026 0.000 0.277 152 C C 2.733 177.681 174.990 -0.070 0.000 1.228 152 C CA 0.209 59.169 59.018 -0.097 0.000 1.731 152 C CB -1.050 26.727 27.740 0.062 0.000 2.042 152 C HN 0.402 nan 8.230 nan 0.000 0.468 153 I N 0.216 120.806 120.570 0.034 0.000 2.226 153 I HA -0.196 3.989 4.170 0.026 0.000 0.245 153 I C 2.859 178.972 176.117 -0.007 0.000 1.100 153 I CA 1.417 62.744 61.300 0.045 0.000 1.374 153 I CB -0.588 37.353 38.000 -0.097 0.000 1.057 153 I HN 0.332 nan 8.210 nan 0.000 0.413 154 R N 1.103 121.536 120.500 -0.112 0.000 2.081 154 R HA -0.169 4.186 4.340 0.026 0.000 0.235 154 R C 2.372 178.628 176.300 -0.073 0.000 1.131 154 R CA 1.560 57.574 56.100 -0.144 0.000 0.960 154 R CB -0.195 29.896 30.300 -0.349 0.000 0.856 154 R HN 0.357 nan 8.270 nan 0.000 0.436 155 A N 0.039 122.796 122.820 -0.106 0.000 1.873 155 A HA -0.171 4.164 4.320 0.026 0.000 0.215 155 A C 1.887 179.526 177.584 0.092 0.000 1.186 155 A CA 1.103 53.162 52.037 0.037 0.000 0.616 155 A CB -0.816 18.155 19.000 -0.048 0.000 0.823 155 A HN 0.408 nan 8.150 nan 0.000 0.442 156 Y N -0.048 120.244 120.300 -0.014 0.000 2.165 156 Y HA -0.199 4.367 4.550 0.027 0.000 0.286 156 Y C 2.571 178.520 175.900 0.081 0.000 1.155 156 Y CA 1.479 59.562 58.100 -0.029 0.000 1.164 156 Y CB -0.613 37.804 38.460 -0.071 0.000 0.978 156 Y HN 0.391 nan 8.280 nan 0.000 0.513 157 R N 0.568 121.196 120.500 0.214 0.000 2.073 157 R HA -0.172 4.183 4.340 0.026 0.000 0.234 157 R C 1.988 178.374 176.300 0.143 0.000 1.134 157 R CA 1.903 58.086 56.100 0.139 0.000 0.952 157 R CB -0.191 30.156 30.300 0.078 0.000 0.850 157 R HN 0.389 nan 8.270 nan 0.000 0.433 158 E N 0.408 120.701 120.200 0.155 0.000 2.077 158 E HA -0.194 4.172 4.350 0.026 0.000 0.193 158 E C 2.098 178.801 176.600 0.173 0.000 0.989 158 E CA 1.414 57.911 56.400 0.161 0.000 0.800 158 E CB -0.077 29.745 29.700 0.203 0.000 0.746 158 E HN 0.365 nan 8.360 nan 0.000 0.452 159 L N 0.473 121.832 121.223 0.227 0.000 2.056 159 L HA -0.146 4.209 4.340 0.026 0.000 0.207 159 L C 2.582 179.585 176.870 0.222 0.000 1.078 159 L CA 0.944 55.941 54.840 0.263 0.000 0.749 159 L CB -0.446 41.866 42.059 0.422 0.000 0.901 159 L HN 0.145 nan 8.230 nan 0.000 0.433 160 A N -0.019 122.942 122.820 0.235 0.000 1.877 160 A HA -0.215 4.120 4.320 0.026 0.000 0.216 160 A C 2.179 179.811 177.584 0.080 0.000 1.186 160 A CA 1.633 53.750 52.037 0.133 0.000 0.620 160 A CB -0.475 18.599 19.000 0.124 0.000 0.822 160 A HN 0.427 nan 8.150 nan 0.000 0.443 161 E N -0.297 119.954 120.200 0.085 0.000 2.110 161 E HA -0.135 4.230 4.350 0.026 0.000 0.193 161 E C 2.278 178.915 176.600 0.063 0.000 0.988 161 E CA 0.906 57.344 56.400 0.063 0.000 0.804 161 E CB -0.298 29.440 29.700 0.062 0.000 0.745 161 E HN 0.616 nan 8.360 nan 0.000 0.458 162 A N 1.279 124.145 122.820 0.076 0.000 1.972 162 A HA -0.155 4.180 4.320 0.026 0.000 0.219 162 A C 1.965 179.580 177.584 0.052 0.000 1.169 162 A CA 1.138 53.214 52.037 0.066 0.000 0.635 162 A CB -0.267 18.781 19.000 0.079 0.000 0.810 162 A HN 0.051 nan 8.150 nan 0.000 0.446 163 R N -1.742 118.787 120.500 0.048 0.000 2.334 163 R HA 0.245 4.600 4.340 0.026 0.000 0.220 163 R C 1.220 177.535 176.300 0.024 0.000 0.917 163 R CA 0.569 56.684 56.100 0.025 0.000 1.073 163 R CB 0.086 30.387 30.300 0.001 0.000 1.056 163 R HN 0.659 nan 8.270 nan 0.000 0.506 164 G N -0.149 108.673 108.800 0.037 0.000 2.352 164 G HA2 -0.239 3.737 3.960 0.026 0.000 0.204 164 G HA3 -0.239 3.737 3.960 0.026 0.000 0.204 164 G C 0.256 175.193 174.900 0.060 0.000 1.004 164 G CA -0.288 44.841 45.100 0.047 0.000 0.648 164 G HN 0.435 nan 8.290 nan 0.000 0.491 165 A N 1.044 123.889 122.820 0.040 0.000 2.561 165 A HA 0.497 4.832 4.320 0.026 0.000 0.234 165 A C 0.399 177.995 177.584 0.019 0.000 1.055 165 A CA 0.732 52.783 52.037 0.023 0.000 0.756 165 A CB 0.275 19.275 19.000 -0.000 0.000 0.986 165 A HN 0.238 nan 8.150 nan 0.000 0.505 166 K N 1.473 121.862 120.400 -0.019 0.000 2.206 166 K HA 0.547 4.883 4.320 0.026 0.000 0.264 166 K C -1.180 175.345 176.600 -0.125 0.000 0.967 166 K CA -0.535 55.730 56.287 -0.037 0.000 0.844 166 K CB 1.833 34.342 32.500 0.014 0.000 1.099 166 K HN 0.348 nan 8.250 nan 0.000 0.441 167 V N 3.837 123.700 119.914 -0.085 0.000 2.378 167 V HA 0.281 4.416 4.120 0.026 0.000 0.288 167 V C -0.690 175.337 176.094 -0.111 0.000 1.016 167 V CA -1.011 61.226 62.300 -0.106 0.000 0.840 167 V CB 1.560 33.350 31.823 -0.055 0.000 0.994 167 V HN 0.498 nan 8.190 nan 0.000 0.431 168 L N 6.546 127.668 121.223 -0.168 0.000 2.264 168 L HA 0.628 4.983 4.340 0.026 0.000 0.287 168 L C 0.646 177.430 176.870 -0.143 0.000 1.039 168 L CA 0.397 55.144 54.840 -0.155 0.000 0.829 168 L CB 1.306 43.214 42.059 -0.251 0.000 1.211 168 L HN 0.883 nan 8.230 nan 0.000 0.427 169 T N 0.158 114.645 114.554 -0.111 0.000 2.902 169 T HA 0.329 4.695 4.350 0.026 0.000 0.280 169 T C 0.409 175.021 174.700 -0.147 0.000 0.992 169 T CA -0.316 61.669 62.100 -0.193 0.000 1.015 169 T CB 0.532 69.259 68.868 -0.236 0.000 1.044 169 T HN 0.638 nan 8.240 nan 0.000 0.520 170 H N -1.343 117.649 119.070 -0.129 0.000 2.690 170 H HA -0.126 4.445 4.556 0.025 0.000 0.309 170 H C -0.449 174.758 175.328 -0.201 0.000 1.138 170 H CA 1.163 57.098 56.048 -0.189 0.000 1.142 170 H CB -2.374 27.328 29.762 -0.100 0.000 1.410 170 H HN 0.725 nan 8.280 nan 0.000 0.409 171 T N 0.924 115.378 114.554 -0.166 0.000 2.892 171 T HA 0.312 4.677 4.350 0.026 0.000 0.311 171 T C 0.526 175.098 174.700 -0.213 0.000 1.033 171 T CA -0.715 61.297 62.100 -0.146 0.000 0.991 171 T CB 1.735 70.542 68.868 -0.103 0.000 0.981 171 T HN 0.285 nan 8.240 nan 0.000 0.457 172 R N 3.132 123.495 120.500 -0.228 0.000 2.265 172 R HA 0.504 4.860 4.340 0.026 0.000 0.314 172 R C -0.433 175.753 176.300 -0.190 0.000 1.053 172 R CA -0.392 55.553 56.100 -0.258 0.000 0.931 172 R CB 0.454 30.583 30.300 -0.284 0.000 1.024 172 R HN 0.379 nan 8.270 nan 0.000 0.457 173 V N 5.216 125.014 119.914 -0.193 0.000 2.555 173 V HA 0.027 4.162 4.120 0.026 0.000 0.286 173 V C 0.708 176.651 176.094 -0.252 0.000 1.044 173 V CA 0.416 62.582 62.300 -0.223 0.000 1.026 173 V CB 1.393 33.070 31.823 -0.243 0.000 0.981 173 V HN 0.950 nan 8.190 nan 0.000 0.480 174 E N 1.981 122.022 120.200 -0.265 0.000 2.447 174 E HA 0.178 4.543 4.350 0.026 0.000 0.204 174 E C -0.153 176.290 176.600 -0.262 0.000 0.977 174 E CA 0.069 56.346 56.400 -0.206 0.000 0.950 174 E CB 0.729 30.351 29.700 -0.129 0.000 0.975 174 E HN 0.738 nan 8.360 nan 0.000 0.496 175 D N -1.257 118.876 120.400 -0.445 0.000 2.653 175 D HA 0.288 4.943 4.640 0.026 0.000 0.258 175 D C -1.738 174.163 176.300 -0.665 0.000 1.252 175 D CA -0.584 53.166 54.000 -0.417 0.000 0.777 175 D CB 1.237 41.943 40.800 -0.156 0.000 1.339 175 D HN -0.212 nan 8.370 nan 0.000 0.422 176 F N 0.572 120.518 119.950 -0.006 0.000 2.563 176 F HA 0.432 4.974 4.527 0.025 0.000 0.316 176 F C -0.145 175.629 175.800 -0.043 0.000 1.076 176 F CA -0.796 57.190 58.000 -0.024 0.000 0.921 176 F CB 1.927 40.913 39.000 -0.024 0.000 1.209 176 F HN -0.032 nan 8.300 nan 0.000 0.462 177 D N 2.661 123.132 120.400 0.118 0.000 2.402 177 D HA 0.351 5.006 4.640 0.026 0.000 0.252 177 D C -1.373 174.912 176.300 -0.025 0.000 1.294 177 D CA -0.192 53.825 54.000 0.027 0.000 0.948 177 D CB 0.707 41.510 40.800 0.005 0.000 1.202 177 D HN 0.206 nan 8.370 nan 0.000 0.561 178 I N 2.496 122.994 120.570 -0.120 0.000 2.359 178 I HA 0.401 4.586 4.170 0.026 0.000 0.294 178 I C 0.767 176.775 176.117 -0.181 0.000 0.987 178 I CA -0.690 60.462 61.300 -0.248 0.000 1.225 178 I CB 0.978 38.580 38.000 -0.663 0.000 1.366 178 I HN 0.385 nan 8.210 nan 0.000 0.466 179 S N 6.907 122.548 115.700 -0.099 0.000 2.638 179 S HA 0.629 5.115 4.470 0.026 0.000 0.302 179 S C -1.999 172.607 174.600 0.010 0.000 1.096 179 S CA -1.206 56.981 58.200 -0.022 0.000 0.953 179 S CB 2.329 65.526 63.200 -0.004 0.000 1.107 179 S HN 0.483 nan 8.310 nan 0.000 0.503 180 P HA -0.060 nan 4.420 nan 0.000 0.222 180 P C 0.310 177.630 177.300 0.034 0.000 1.147 180 P CA 1.348 64.479 63.100 0.051 0.000 0.790 180 P CB -0.108 31.618 31.700 0.043 0.000 0.780 181 D N -1.134 119.282 120.400 0.026 0.000 2.469 181 D HA 0.067 4.723 4.640 0.026 0.000 0.213 181 D C 0.325 176.642 176.300 0.028 0.000 1.135 181 D CA -0.071 53.945 54.000 0.027 0.000 0.834 181 D CB 0.395 41.211 40.800 0.028 0.000 1.009 181 D HN 0.210 nan 8.370 nan 0.000 0.507 182 S N -0.623 115.087 115.700 0.017 0.000 2.615 182 S HA 0.554 5.040 4.470 0.026 0.000 0.268 182 S C -1.033 173.559 174.600 -0.012 0.000 1.146 182 S CA -0.521 57.687 58.200 0.013 0.000 0.818 182 S CB 1.700 64.915 63.200 0.024 0.000 1.111 182 S HN 0.405 nan 8.310 nan 0.000 0.465 183 V N -1.371 118.537 119.914 -0.010 0.000 2.876 183 V HA 0.930 5.065 4.120 0.026 0.000 0.312 183 V C -0.903 175.193 176.094 0.003 0.000 1.085 183 V CA -0.713 61.580 62.300 -0.013 0.000 0.945 183 V CB 1.568 33.391 31.823 -0.001 0.000 1.017 183 V HN 1.274 nan 8.190 nan 0.000 0.428 184 K N 3.316 123.732 120.400 0.026 0.000 2.498 184 K HA 0.772 5.107 4.320 0.026 0.000 0.254 184 K C -1.371 175.268 176.600 0.066 0.000 0.933 184 K CA -0.853 55.449 56.287 0.025 0.000 0.806 184 K CB 2.438 34.928 32.500 -0.016 0.000 1.301 184 K HN 1.029 nan 8.250 nan 0.000 0.432 185 I N -0.528 120.073 120.570 0.052 0.000 2.740 185 I HA 0.544 4.730 4.170 0.026 0.000 0.303 185 I C -1.039 175.048 176.117 -0.050 0.000 1.044 185 I CA -0.789 60.498 61.300 -0.022 0.000 1.064 185 I CB 2.241 40.248 38.000 0.012 0.000 1.249 185 I HN 0.530 nan 8.210 nan 0.000 0.433 186 E N 3.403 123.515 120.200 -0.147 0.000 2.187 186 E HA 0.544 4.909 4.350 0.026 0.000 0.268 186 E C -0.858 175.678 176.600 -0.107 0.000 0.896 186 E CA -0.760 55.576 56.400 -0.107 0.000 0.766 186 E CB 2.383 32.013 29.700 -0.117 0.000 1.142 186 E HN 0.834 nan 8.360 nan 0.000 0.408 187 T N -1.761 112.766 114.554 -0.044 0.000 2.865 187 T HA 0.553 4.918 4.350 0.026 0.000 0.294 187 T C 0.712 175.394 174.700 -0.029 0.000 1.119 187 T CA -0.341 61.736 62.100 -0.038 0.000 1.007 187 T CB 1.582 70.461 68.868 0.018 0.000 1.225 187 T HN 0.325 nan 8.240 nan 0.000 0.515 188 A N 0.685 123.484 122.820 -0.036 0.000 2.015 188 A HA 0.049 4.385 4.320 0.026 0.000 0.219 188 A C 1.776 179.354 177.584 -0.010 0.000 1.163 188 A CA 1.286 53.305 52.037 -0.030 0.000 0.646 188 A CB -1.136 17.841 19.000 -0.038 0.000 0.806 188 A HN 0.903 nan 8.150 nan 0.000 0.448 189 N N -0.950 117.762 118.700 0.019 0.000 2.336 189 N HA 0.377 5.132 4.740 0.026 0.000 0.189 189 N C 0.410 175.962 175.510 0.070 0.000 1.113 189 N CA 0.299 53.381 53.050 0.054 0.000 0.858 189 N CB 0.385 38.920 38.487 0.080 0.000 0.970 189 N HN 0.575 nan 8.380 nan 0.000 0.471 190 G N 0.121 108.929 108.800 0.014 0.000 2.334 190 G HA2 -0.019 3.956 3.960 0.026 0.000 0.566 190 G HA3 -0.019 3.956 3.960 0.026 0.000 0.566 190 G C -1.098 173.664 174.900 -0.229 0.000 1.413 190 G CA -0.805 44.211 45.100 -0.140 0.000 0.993 190 G HN 0.092 nan 8.290 nan 0.000 0.642 191 S N -0.620 114.847 115.700 -0.388 0.000 2.565 191 S HA 0.877 5.363 4.470 0.026 0.000 0.290 191 S C -0.871 173.388 174.600 -0.569 0.000 1.150 191 S CA -0.656 57.368 58.200 -0.292 0.000 1.058 191 S CB 1.703 64.802 63.200 -0.169 0.000 1.032 191 S HN 0.905 nan 8.310 nan 0.000 0.510 192 Y N 0.277 120.564 120.300 -0.022 0.000 2.512 192 Y HA 0.646 5.212 4.550 0.026 0.000 0.348 192 Y C 0.540 176.413 175.900 -0.046 0.000 0.990 192 Y CA -0.691 57.413 58.100 0.006 0.000 1.033 192 Y CB 2.593 41.080 38.460 0.045 0.000 1.259 192 Y HN 0.955 nan 8.280 nan 0.000 0.461 193 T N -0.584 113.982 114.554 0.021 0.000 2.907 193 T HA 0.997 5.362 4.350 0.026 0.000 0.292 193 T C -0.668 173.994 174.700 -0.062 0.000 1.043 193 T CA -0.648 61.362 62.100 -0.150 0.000 1.003 193 T CB 2.069 70.632 68.868 -0.509 0.000 1.084 193 T HN 1.020 nan 8.240 nan 0.000 0.483 194 A N 0.961 123.776 122.820 -0.009 0.000 2.557 194 A HA 0.694 5.029 4.320 0.026 0.000 0.292 194 A C -0.202 177.416 177.584 0.057 0.000 1.139 194 A CA -0.668 51.418 52.037 0.082 0.000 0.665 194 A CB 0.666 19.745 19.000 0.131 0.000 1.285 194 A HN 0.685 nan 8.150 nan 0.000 0.433 195 D N 0.183 120.627 120.400 0.075 0.000 2.240 195 D HA 0.133 4.788 4.640 0.026 0.000 0.206 195 D C -0.041 176.282 176.300 0.038 0.000 0.963 195 D CA 1.266 55.299 54.000 0.055 0.000 0.863 195 D CB 0.293 41.127 40.800 0.058 0.000 0.973 195 D HN 0.310 nan 8.370 nan 0.000 0.501 196 K N 0.323 120.747 120.400 0.040 0.000 2.426 196 K HA 0.503 4.838 4.320 0.026 0.000 0.251 196 K C -1.051 175.562 176.600 0.020 0.000 0.941 196 K CA -0.925 55.378 56.287 0.026 0.000 0.808 196 K CB 2.937 35.451 32.500 0.023 0.000 1.265 196 K HN -0.080 nan 8.250 nan 0.000 0.432 197 L N 2.171 123.399 121.223 0.008 0.000 2.386 197 L HA 0.586 4.941 4.340 0.026 0.000 0.271 197 L C -1.320 175.545 176.870 -0.008 0.000 0.993 197 L CA -0.477 54.364 54.840 0.003 0.000 0.819 197 L CB 1.414 43.470 42.059 -0.005 0.000 1.294 197 L HN 0.594 nan 8.230 nan 0.000 0.414 198 I N 5.489 126.055 120.570 -0.007 0.000 2.389 198 I HA 0.415 4.600 4.170 0.026 0.000 0.288 198 I C -0.914 175.201 176.117 -0.003 0.000 0.999 198 I CA -0.874 60.420 61.300 -0.010 0.000 1.129 198 I CB 1.951 39.941 38.000 -0.016 0.000 1.288 198 I HN 0.257 nan 8.210 nan 0.000 0.444 199 V N 5.299 125.205 119.914 -0.013 0.000 2.350 199 V HA 0.374 4.509 4.120 0.026 0.000 0.276 199 V C 0.152 176.274 176.094 0.046 0.000 1.028 199 V CA -0.308 61.992 62.300 -0.000 0.000 0.860 199 V CB 1.273 33.042 31.823 -0.089 0.000 0.990 199 V HN 0.879 nan 8.190 nan 0.000 0.453 200 S N 3.705 119.454 115.700 0.083 0.000 2.486 200 S HA 0.405 4.891 4.470 0.026 0.000 0.144 200 S C -0.102 174.594 174.600 0.160 0.000 1.542 200 S CA -0.596 57.676 58.200 0.120 0.000 1.262 200 S CB 0.246 63.492 63.200 0.077 0.000 1.462 200 S HN 0.572 nan 8.310 nan 0.000 0.381 201 M N 2.055 121.776 119.600 0.202 0.000 2.530 201 M HA 0.316 4.812 4.480 0.026 0.000 0.231 201 M C 1.557 178.099 176.300 0.403 0.000 1.180 201 M CA 0.389 55.852 55.300 0.272 0.000 0.985 201 M CB -0.348 32.420 32.600 0.280 0.000 1.623 201 M HN 0.875 nan 8.290 nan 0.000 0.475 202 G N 1.647 110.647 108.800 0.335 0.000 2.634 202 G HA2 -0.424 3.551 3.960 0.026 0.000 0.309 202 G HA3 -0.424 3.551 3.960 0.026 0.000 0.309 202 G C 0.942 176.019 174.900 0.295 0.000 1.265 202 G CA 0.585 45.892 45.100 0.345 0.000 0.998 202 G HN 0.507 nan 8.290 nan 0.000 0.551 203 A N -1.356 121.606 122.820 0.236 0.000 2.032 203 A HA -0.053 4.283 4.320 0.026 0.000 0.221 203 A C 2.094 179.633 177.584 -0.074 0.000 1.165 203 A CA 2.255 54.275 52.037 -0.029 0.000 0.645 203 A CB -0.540 18.270 19.000 -0.317 0.000 0.807 203 A HN 0.729 nan 8.150 nan 0.000 0.453 204 W N 0.016 121.387 121.300 0.119 0.000 2.937 204 W HA -0.005 4.670 4.660 0.025 0.000 0.245 204 W C 1.423 178.000 176.519 0.097 0.000 1.306 204 W CA 0.549 57.957 57.345 0.105 0.000 1.470 204 W CB -0.668 28.863 29.460 0.117 0.000 1.132 204 W HN 0.595 nan 8.180 nan 0.000 0.675 205 N N 0.394 119.251 118.700 0.261 0.000 2.309 205 N HA -0.155 4.600 4.740 0.026 0.000 0.182 205 N C 1.897 177.475 175.510 0.113 0.000 1.018 205 N CA 1.624 54.779 53.050 0.174 0.000 0.876 205 N CB -0.168 38.394 38.487 0.125 0.000 0.972 205 N HN -0.093 nan 8.380 nan 0.000 0.434 206 S N -0.007 115.738 115.700 0.075 0.000 2.603 206 S HA 0.052 4.538 4.470 0.026 0.000 0.229 206 S C 1.228 175.854 174.600 0.042 0.000 0.972 206 S CA 0.618 58.836 58.200 0.031 0.000 0.935 206 S CB 0.120 63.308 63.200 -0.020 0.000 0.769 206 S HN 0.266 nan 8.310 nan 0.000 0.536 207 K N -0.159 120.297 120.400 0.094 0.000 2.504 207 K HA 0.402 4.737 4.320 0.026 0.000 0.203 207 K C 1.183 177.872 176.600 0.148 0.000 1.350 207 K CA 0.077 56.430 56.287 0.109 0.000 0.953 207 K CB 0.180 32.759 32.500 0.131 0.000 1.243 207 K HN 0.247 nan 8.250 nan 0.000 0.534 208 L N 1.166 122.506 121.223 0.196 0.000 2.616 208 L HA 0.190 4.546 4.340 0.026 0.000 0.229 208 L C 1.702 178.712 176.870 0.233 0.000 1.110 208 L CA 0.120 55.103 54.840 0.239 0.000 0.884 208 L CB 0.113 42.358 42.059 0.311 0.000 1.115 208 L HN 0.068 nan 8.230 nan 0.000 0.481 209 L N -0.118 121.192 121.223 0.146 0.000 2.275 209 L HA -0.125 4.230 4.340 0.026 0.000 0.215 209 L C 2.702 179.624 176.870 0.087 0.000 1.119 209 L CA 1.174 56.062 54.840 0.081 0.000 0.790 209 L CB -0.358 41.723 42.059 0.035 0.000 0.919 209 L HN 0.394 nan 8.230 nan 0.000 0.443 210 S N -0.888 114.872 115.700 0.101 0.000 2.423 210 S HA -0.130 4.356 4.470 0.026 0.000 0.231 210 S C 1.836 176.511 174.600 0.124 0.000 1.014 210 S CA 0.552 58.808 58.200 0.093 0.000 0.965 210 S CB -0.183 63.064 63.200 0.079 0.000 0.785 210 S HN 0.280 nan 8.310 nan 0.000 0.495 211 K N 1.039 121.545 120.400 0.176 0.000 2.442 211 K HA 0.222 4.557 4.320 0.026 0.000 0.198 211 K C 1.045 177.787 176.600 0.237 0.000 1.042 211 K CA 0.456 56.882 56.287 0.230 0.000 0.958 211 K CB -0.364 32.346 32.500 0.349 0.000 0.766 211 K HN 0.477 nan 8.250 nan 0.000 0.474 212 L N 0.659 121.984 121.223 0.169 0.000 2.872 212 L HA 0.163 4.518 4.340 0.026 0.000 0.245 212 L C 0.229 177.258 176.870 0.265 0.000 1.211 212 L CA -0.158 54.776 54.840 0.157 0.000 1.013 212 L CB -0.455 41.641 42.059 0.061 0.000 1.326 212 L HN 0.308 nan 8.230 nan 0.000 0.525 213 N N 0.937 119.745 118.700 0.179 0.000 2.747 213 N HA -0.193 4.563 4.740 0.026 0.000 0.249 213 N C -0.597 174.984 175.510 0.118 0.000 1.107 213 N CA 0.065 53.208 53.050 0.155 0.000 0.707 213 N CB -0.459 38.139 38.487 0.186 0.000 1.054 213 N HN 0.303 nan 8.380 nan 0.000 0.555 214 L N 0.577 121.843 121.223 0.072 0.000 2.341 214 L HA 0.376 4.732 4.340 0.026 0.000 0.278 214 L C -0.298 176.576 176.870 0.007 0.000 1.005 214 L CA -0.710 54.126 54.840 -0.007 0.000 0.818 214 L CB 1.694 43.703 42.059 -0.083 0.000 1.259 214 L HN 0.018 nan 8.230 nan 0.000 0.418 215 D N 4.669 125.067 120.400 -0.003 0.000 2.434 215 D HA 0.426 5.081 4.640 0.026 0.000 0.275 215 D C -0.842 175.455 176.300 -0.005 0.000 1.172 215 D CA -0.113 53.890 54.000 0.004 0.000 0.916 215 D CB 0.448 41.254 40.800 0.010 0.000 1.041 215 D HN 0.260 nan 8.370 nan 0.000 0.501 216 I N 3.076 123.641 120.570 -0.007 0.000 2.406 216 I HA 0.327 4.512 4.170 0.026 0.000 0.290 216 I C -2.108 174.009 176.117 -0.001 0.000 0.999 216 I CA -2.350 58.944 61.300 -0.009 0.000 1.124 216 I CB 2.178 40.165 38.000 -0.021 0.000 1.289 216 I HN 0.053 nan 8.210 nan 0.000 0.441 217 P HA 0.243 nan 4.420 nan 0.000 0.265 217 P C -1.123 176.183 177.300 0.010 0.000 1.222 217 P CA 0.278 63.382 63.100 0.006 0.000 0.767 217 P CB 0.269 31.975 31.700 0.010 0.000 0.801 218 L N 3.334 124.560 121.223 0.004 0.000 2.438 218 L HA 0.431 4.786 4.340 0.026 0.000 0.270 218 L C -0.245 176.617 176.870 -0.014 0.000 0.972 218 L CA -0.783 54.063 54.840 0.010 0.000 0.831 218 L CB 2.476 44.541 42.059 0.009 0.000 1.273 218 L HN 0.170 nan 8.230 nan 0.000 0.405 219 Q N 5.159 124.960 119.800 0.002 0.000 2.357 219 Q HA 0.496 4.851 4.340 0.026 0.000 0.266 219 Q C -2.672 173.241 176.000 -0.146 0.000 1.021 219 Q CA -1.796 53.939 55.803 -0.113 0.000 0.784 219 Q CB 2.219 30.871 28.738 -0.142 0.000 1.243 219 Q HN 0.155 nan 8.270 nan 0.000 0.465 220 P HA 0.186 nan 4.420 nan 0.000 0.279 220 P C -1.418 175.686 177.300 -0.328 0.000 1.239 220 P CA 0.042 63.043 63.100 -0.164 0.000 0.789 220 P CB 0.460 32.036 31.700 -0.207 0.000 0.933 221 Y N 0.641 120.879 120.300 -0.103 0.000 2.425 221 Y HA 0.419 4.984 4.550 0.026 0.000 0.344 221 Y C 0.809 176.555 175.900 -0.258 0.000 0.969 221 Y CA -0.884 57.100 58.100 -0.194 0.000 1.052 221 Y CB 2.099 40.434 38.460 -0.207 0.000 1.215 221 Y HN 0.174 nan 8.280 nan 0.000 0.451 222 R N 3.338 123.757 120.500 -0.134 0.000 2.248 222 R HA 0.272 4.628 4.340 0.026 0.000 0.328 222 R C -1.173 174.970 176.300 -0.262 0.000 1.067 222 R CA -0.252 55.752 56.100 -0.161 0.000 0.924 222 R CB 0.408 30.635 30.300 -0.121 0.000 1.013 222 R HN 0.605 nan 8.270 nan 0.000 0.454 223 Q N 4.342 123.972 119.800 -0.283 0.000 2.310 223 Q HA 0.250 4.605 4.340 0.026 0.000 0.270 223 Q C -0.484 175.444 176.000 -0.119 0.000 1.025 223 Q CA -0.712 54.883 55.803 -0.348 0.000 0.772 223 Q CB 2.080 30.350 28.738 -0.780 0.000 1.253 223 Q HN 0.585 nan 8.270 nan 0.000 0.450 224 V N -0.243 119.660 119.914 -0.018 0.000 2.966 224 V HA 0.928 5.063 4.120 0.026 0.000 0.317 224 V C 0.050 176.261 176.094 0.195 0.000 1.070 224 V CA -0.773 61.609 62.300 0.136 0.000 1.008 224 V CB 1.832 33.741 31.823 0.144 0.000 1.070 224 V HN 0.490 nan 8.190 nan 0.000 0.457 225 V N -0.746 119.327 119.914 0.266 0.000 2.971 225 V HA 1.038 5.174 4.120 0.026 0.000 0.309 225 V C 0.045 176.190 176.094 0.086 0.000 1.130 225 V CA 0.037 62.412 62.300 0.126 0.000 0.964 225 V CB 1.172 32.994 31.823 -0.001 0.000 1.029 225 V HN 1.536 nan 8.190 nan 0.000 0.427 226 G N 1.391 110.158 108.800 -0.055 0.000 2.571 226 G HA2 0.750 4.726 3.960 0.026 0.000 0.304 226 G HA3 0.750 4.726 3.960 0.026 0.000 0.304 226 G C -1.720 172.895 174.900 -0.475 0.000 1.314 226 G CA -0.718 44.160 45.100 -0.369 0.000 0.975 226 G HN 0.610 nan 8.290 nan 0.000 0.485 227 F N 0.549 120.124 119.950 -0.625 0.000 2.427 227 F HA 0.614 5.154 4.527 0.021 0.000 0.346 227 F C -0.435 174.998 175.800 -0.612 0.000 1.120 227 F CA -0.538 57.233 58.000 -0.383 0.000 1.033 227 F CB 1.942 40.793 39.000 -0.248 0.000 1.126 227 F HN 0.208 nan 8.300 nan 0.000 0.462 228 F N 0.957 120.946 119.950 0.063 0.000 2.520 228 F HA 0.341 4.881 4.527 0.022 0.000 0.322 228 F C 0.145 175.935 175.800 -0.017 0.000 1.103 228 F CA -1.251 56.750 58.000 0.002 0.000 0.926 228 F CB 1.483 40.458 39.000 -0.042 0.000 1.154 228 F HN 0.306 nan 8.300 nan 0.000 0.453 229 E N 1.799 122.088 120.200 0.148 0.000 2.480 229 E HA 0.273 4.638 4.350 0.026 0.000 0.258 229 E C -0.971 175.656 176.600 0.046 0.000 0.984 229 E CA 0.391 56.837 56.400 0.075 0.000 0.930 229 E CB 0.403 30.136 29.700 0.055 0.000 0.936 229 E HN 0.574 nan 8.360 nan 0.000 0.466 230 S N 3.070 118.779 115.700 0.015 0.000 2.667 230 S HA 0.242 4.727 4.470 0.026 0.000 0.292 230 S C -1.121 173.512 174.600 0.055 0.000 1.126 230 S CA -0.985 57.189 58.200 -0.044 0.000 0.881 230 S CB 1.138 64.229 63.200 -0.182 0.000 1.132 230 S HN 0.610 nan 8.310 nan 0.000 0.492 231 D N 1.527 122.015 120.400 0.146 0.000 2.383 231 D HA 0.098 4.753 4.640 0.026 0.000 0.245 231 D C 0.905 177.318 176.300 0.188 0.000 1.263 231 D CA 0.009 54.114 54.000 0.175 0.000 0.936 231 D CB 0.346 41.270 40.800 0.206 0.000 1.053 231 D HN 0.337 nan 8.370 nan 0.000 0.507 232 E N 1.637 121.900 120.200 0.106 0.000 2.209 232 E HA -0.169 4.197 4.350 0.026 0.000 0.196 232 E C 1.718 178.349 176.600 0.053 0.000 0.993 232 E CA 0.820 57.268 56.400 0.081 0.000 0.819 232 E CB -0.140 29.597 29.700 0.062 0.000 0.745 232 E HN 0.605 nan 8.360 nan 0.000 0.477 233 S N -0.133 115.589 115.700 0.037 0.000 2.555 233 S HA -0.009 4.476 4.470 0.026 0.000 0.230 233 S C 1.585 176.170 174.600 -0.025 0.000 0.978 233 S CA 0.643 58.851 58.200 0.013 0.000 0.934 233 S CB 0.135 63.340 63.200 0.010 0.000 0.766 233 S HN 0.160 nan 8.310 nan 0.000 0.533 234 K N -0.904 119.445 120.400 -0.086 0.000 2.443 234 K HA 0.247 4.582 4.320 0.026 0.000 0.200 234 K C 0.452 176.777 176.600 -0.459 0.000 1.278 234 K CA 0.304 56.417 56.287 -0.290 0.000 0.925 234 K CB 0.184 32.359 32.500 -0.541 0.000 1.225 234 K HN 0.402 nan 8.250 nan 0.000 0.514 235 Y N 0.974 121.162 120.300 -0.188 0.000 2.458 235 Y HA 0.245 4.817 4.550 0.037 0.000 0.256 235 Y C 0.839 176.630 175.900 -0.182 0.000 1.159 235 Y CA -0.409 57.396 58.100 -0.491 0.000 1.261 235 Y CB 0.850 38.937 38.460 -0.621 0.000 1.119 235 Y HN -0.136 nan 8.280 nan 0.000 0.524 236 S N 0.772 116.511 115.700 0.065 0.000 2.580 236 S HA -0.013 4.472 4.470 0.026 0.000 0.274 236 S C 1.385 176.042 174.600 0.095 0.000 1.329 236 S CA -0.318 57.921 58.200 0.064 0.000 1.036 236 S CB 0.624 63.867 63.200 0.071 0.000 0.919 236 S HN 0.544 nan 8.310 nan 0.000 0.515 237 N N 2.778 121.485 118.700 0.012 0.000 2.223 237 N HA -0.131 4.624 4.740 0.026 0.000 0.185 237 N C 0.869 176.466 175.510 0.145 0.000 1.016 237 N CA 1.927 55.011 53.050 0.057 0.000 0.863 237 N CB -0.196 38.320 38.487 0.048 0.000 0.983 237 N HN 0.628 nan 8.380 nan 0.000 0.429 238 D N -0.211 120.268 120.400 0.131 0.000 2.218 238 D HA -0.131 4.524 4.640 0.026 0.000 0.204 238 D C 0.945 177.313 176.300 0.113 0.000 0.976 238 D CA 0.693 54.767 54.000 0.123 0.000 0.853 238 D CB -0.069 40.793 40.800 0.104 0.000 0.939 238 D HN 0.392 nan 8.370 nan 0.000 0.481 239 I N 0.769 121.411 120.570 0.120 0.000 3.856 239 I HA 0.003 4.188 4.170 0.026 0.000 0.333 239 I C -0.587 175.625 176.117 0.157 0.000 1.525 239 I CA 0.004 61.372 61.300 0.113 0.000 1.173 239 I CB -0.289 37.764 38.000 0.089 0.000 1.175 239 I HN -0.225 nan 8.210 nan 0.000 0.424 240 D N 0.216 120.723 120.400 0.180 0.000 2.945 240 D HA -0.312 4.343 4.640 0.026 0.000 0.225 240 D C 0.164 176.627 176.300 0.272 0.000 1.158 240 D CA 0.716 54.847 54.000 0.218 0.000 0.805 240 D CB -1.791 39.125 40.800 0.193 0.000 1.098 240 D HN 0.357 nan 8.370 nan 0.000 0.426 241 F N 1.556 121.585 119.950 0.132 0.000 2.538 241 F HA 0.262 4.796 4.527 0.012 0.000 0.371 241 F C -1.618 174.218 175.800 0.060 0.000 1.087 241 F CA -1.102 56.953 58.000 0.092 0.000 1.250 241 F CB 0.790 39.825 39.000 0.059 0.000 1.110 241 F HN -0.149 nan 8.300 nan 0.000 0.570 242 P HA 0.271 nan 4.420 nan 0.000 0.280 242 P C -0.564 176.743 177.300 0.013 0.000 1.272 242 P CA -0.410 62.598 63.100 -0.153 0.000 0.819 242 P CB 1.100 32.653 31.700 -0.245 0.000 1.122 243 G N 0.028 108.847 108.800 0.032 0.000 2.507 243 G HA2 0.556 4.531 3.960 0.026 0.000 0.271 243 G HA3 0.556 4.531 3.960 0.026 0.000 0.271 243 G C -0.937 173.931 174.900 -0.052 0.000 1.189 243 G CA -0.458 44.578 45.100 -0.107 0.000 0.859 243 G HN 0.557 nan 8.290 nan 0.000 0.542 244 F N -1.631 118.160 119.950 -0.265 0.000 2.668 244 F HA 0.764 5.305 4.527 0.022 0.000 0.309 244 F C -0.785 174.893 175.800 -0.203 0.000 1.117 244 F CA -1.788 56.077 58.000 -0.226 0.000 0.951 244 F CB 2.271 41.138 39.000 -0.223 0.000 1.323 244 F HN 0.556 nan 8.300 nan 0.000 0.451 245 M N 4.245 123.854 119.600 0.015 0.000 2.182 245 M HA 0.659 5.154 4.480 0.026 0.000 0.266 245 M C -2.064 174.238 176.300 0.002 0.000 0.989 245 M CA -0.558 54.726 55.300 -0.027 0.000 1.003 245 M CB 1.739 34.317 32.600 -0.035 0.000 1.812 245 M HN 0.957 nan 8.290 nan 0.000 0.472 246 V N 0.915 120.772 119.914 -0.095 0.000 3.102 246 V HA 0.754 4.890 4.120 0.026 0.000 0.312 246 V C -1.314 174.762 176.094 -0.029 0.000 1.135 246 V CA -0.621 61.557 62.300 -0.203 0.000 1.022 246 V CB 2.111 33.426 31.823 -0.846 0.000 1.056 246 V HN 0.922 nan 8.190 nan 0.000 0.436 247 E N 1.324 121.562 120.200 0.064 0.000 2.176 247 E HA 0.694 5.059 4.350 0.026 0.000 0.267 247 E C -0.897 175.811 176.600 0.180 0.000 0.893 247 E CA -0.714 55.756 56.400 0.117 0.000 0.761 247 E CB 2.110 31.868 29.700 0.096 0.000 1.133 247 E HN 1.051 nan 8.360 nan 0.000 0.409 248 V N 1.296 121.371 119.914 0.268 0.000 3.158 248 V HA 0.543 4.679 4.120 0.026 0.000 0.315 248 V C -2.179 174.078 176.094 0.271 0.000 1.148 248 V CA -1.915 60.571 62.300 0.311 0.000 1.042 248 V CB 1.046 33.098 31.823 0.383 0.000 1.101 248 V HN 0.570 nan 8.190 nan 0.000 0.448 249 P HA -0.183 nan 4.420 nan 0.000 0.216 249 P C 1.073 178.492 177.300 0.199 0.000 1.154 249 P CA 2.478 65.697 63.100 0.197 0.000 0.865 249 P CB -0.162 31.651 31.700 0.189 0.000 0.789 250 N N -1.712 117.145 118.700 0.262 0.000 2.398 250 N HA 0.203 4.959 4.740 0.026 0.000 0.188 250 N C 0.714 176.428 175.510 0.340 0.000 1.122 250 N CA 0.758 53.967 53.050 0.266 0.000 0.866 250 N CB 0.120 38.758 38.487 0.251 0.000 0.970 250 N HN 0.197 nan 8.380 nan 0.000 0.462 251 G N -0.604 108.392 108.800 0.327 0.000 2.302 251 G HA2 0.101 4.076 3.960 0.026 0.000 0.276 251 G HA3 0.101 4.076 3.960 0.026 0.000 0.276 251 G C -1.749 173.278 174.900 0.212 0.000 1.316 251 G CA -0.761 44.483 45.100 0.240 0.000 0.988 251 G HN 0.130 nan 8.290 nan 0.000 0.479 252 I N 0.785 121.352 120.570 -0.004 0.000 2.377 252 I HA 0.574 4.759 4.170 0.026 0.000 0.293 252 I C -0.722 175.307 176.117 -0.147 0.000 0.987 252 I CA -0.665 60.590 61.300 -0.075 0.000 1.185 252 I CB 1.497 39.333 38.000 -0.273 0.000 1.341 252 I HN 0.473 nan 8.210 nan 0.000 0.455 253 Y N 5.234 125.495 120.300 -0.065 0.000 2.562 253 Y HA 0.579 5.145 4.550 0.026 0.000 0.343 253 Y C -0.611 175.191 175.900 -0.164 0.000 1.025 253 Y CA -0.809 57.175 58.100 -0.192 0.000 1.082 253 Y CB 2.056 40.091 38.460 -0.708 0.000 1.264 253 Y HN 0.443 nan 8.280 nan 0.000 0.478 254 Y N -1.072 119.108 120.300 -0.200 0.000 2.562 254 Y HA 0.983 5.548 4.550 0.025 0.000 0.345 254 Y C -0.551 174.881 175.900 -0.780 0.000 1.045 254 Y CA -1.679 56.131 58.100 -0.483 0.000 1.028 254 Y CB 1.670 39.898 38.460 -0.388 0.000 1.297 254 Y HN 0.724 nan 8.280 nan 0.000 0.463 255 G N 0.969 108.819 108.800 -1.583 0.000 2.649 255 G HA2 0.671 4.647 3.960 0.026 0.000 0.290 255 G HA3 0.671 4.647 3.960 0.026 0.000 0.290 255 G C -2.434 171.727 174.900 -1.230 0.000 1.426 255 G CA -1.129 43.114 45.100 -1.428 0.000 0.794 255 G HN 0.555 nan 8.290 nan 0.000 0.483 256 F N 0.585 120.359 119.950 -0.294 0.000 2.576 256 F HA 0.596 5.136 4.527 0.021 0.000 0.313 256 F C -1.977 173.850 175.800 0.046 0.000 1.078 256 F CA -1.839 56.125 58.000 -0.060 0.000 0.921 256 F CB 3.038 42.036 39.000 -0.002 0.000 1.232 256 F HN 0.235 nan 8.300 nan 0.000 0.459 257 P HA 0.028 nan 4.420 nan 0.000 0.274 257 P C -0.514 176.613 177.300 -0.289 0.000 1.256 257 P CA -0.306 62.833 63.100 0.065 0.000 0.795 257 P CB 1.240 32.981 31.700 0.070 0.000 1.038 258 S N 0.597 116.206 115.700 -0.152 0.000 2.510 258 S HA 0.288 4.774 4.470 0.026 0.000 0.279 258 S C -0.797 173.702 174.600 -0.169 0.000 1.284 258 S CA -0.443 57.710 58.200 -0.079 0.000 1.059 258 S CB -1.154 62.063 63.200 0.028 0.000 0.901 258 S HN 0.195 nan 8.310 nan 0.000 0.491 259 F N 3.173 123.236 119.950 0.187 0.000 2.388 259 F HA 0.481 5.028 4.527 0.032 0.000 0.358 259 F C 1.479 177.346 175.800 0.111 0.000 1.122 259 F CA -0.158 57.942 58.000 0.166 0.000 1.056 259 F CB 1.334 40.462 39.000 0.214 0.000 1.155 259 F HN 0.860 nan 8.300 nan 0.000 0.461 260 G N 2.216 111.167 108.800 0.251 0.000 2.321 260 G HA2 -0.043 3.932 3.960 0.026 0.000 0.287 260 G HA3 -0.043 3.932 3.960 0.026 0.000 0.287 260 G C 1.059 176.026 174.900 0.111 0.000 1.018 260 G CA 0.546 45.736 45.100 0.149 0.000 0.855 260 G HN 1.750 nan 8.290 nan 0.000 0.507 261 G N -2.311 106.554 108.800 0.110 0.000 2.143 261 G HA2 -0.162 3.813 3.960 0.026 0.000 0.248 261 G HA3 -0.162 3.813 3.960 0.026 0.000 0.248 261 G C 1.992 176.941 174.900 0.081 0.000 0.991 261 G CA 1.579 46.728 45.100 0.081 0.000 0.689 261 G HN 2.292 nan 8.290 nan 0.000 0.522 262 C N -0.294 119.079 119.300 0.122 0.000 2.472 262 C HA 0.541 5.016 4.460 0.026 0.000 0.278 262 C C 1.824 176.915 174.990 0.169 0.000 1.447 262 C CA 0.248 59.331 59.018 0.110 0.000 1.773 262 C CB -1.315 26.522 27.740 0.161 0.000 1.793 262 C HN 2.472 nan 8.230 nan 0.000 0.544 263 G N 0.203 109.099 108.800 0.159 0.000 2.690 263 G HA2 -0.020 3.955 3.960 0.026 0.000 0.686 263 G HA3 -0.020 3.955 3.960 0.026 0.000 0.686 263 G C -0.793 174.208 174.900 0.168 0.000 1.277 263 G CA -0.217 44.971 45.100 0.147 0.000 0.799 263 G HN 1.128 nan 8.290 nan 0.000 0.613 264 L N 0.466 121.738 121.223 0.083 0.000 2.453 264 L HA 0.613 4.968 4.340 0.026 0.000 0.272 264 L C 0.775 177.688 176.870 0.071 0.000 1.182 264 L CA -0.206 54.671 54.840 0.061 0.000 0.858 264 L CB 0.461 42.484 42.059 -0.060 0.000 1.120 264 L HN 0.736 nan 8.230 nan 0.000 0.474 265 K N 5.115 125.496 120.400 -0.031 0.000 2.206 265 K HA 0.545 4.881 4.320 0.026 0.000 0.264 265 K C -1.594 174.964 176.600 -0.070 0.000 0.967 265 K CA -0.768 55.325 56.287 -0.323 0.000 0.844 265 K CB 1.510 33.534 32.500 -0.794 0.000 1.099 265 K HN 0.566 nan 8.250 nan 0.000 0.441 266 L N 2.345 123.529 121.223 -0.065 0.000 2.388 266 L HA 0.754 5.109 4.340 0.026 0.000 0.264 266 L C -0.995 175.715 176.870 -0.266 0.000 0.998 266 L CA -0.101 54.675 54.840 -0.107 0.000 0.817 266 L CB 2.340 44.457 42.059 0.096 0.000 1.338 266 L HN 0.758 nan 8.230 nan 0.000 0.414 267 G N 1.501 109.873 108.800 -0.712 0.000 2.667 267 G HA2 0.437 4.413 3.960 0.026 0.000 0.298 267 G HA3 0.437 4.413 3.960 0.026 0.000 0.298 267 G C -2.444 172.116 174.900 -0.567 0.000 1.377 267 G CA -0.389 44.209 45.100 -0.837 0.000 0.964 267 G HN 0.476 nan 8.290 nan 0.000 0.493 268 Y N 2.565 122.686 120.300 -0.299 0.000 2.369 268 Y HA 0.373 4.938 4.550 0.025 0.000 0.337 268 Y C 1.019 176.838 175.900 -0.134 0.000 0.961 268 Y CA -1.630 56.240 58.100 -0.383 0.000 1.186 268 Y CB 1.429 39.723 38.460 -0.277 0.000 1.139 268 Y HN 0.602 nan 8.280 nan 0.000 0.494 269 N N 2.466 121.070 118.700 -0.159 0.000 2.368 269 N HA -0.125 4.630 4.740 0.026 0.000 0.176 269 N C 0.873 176.159 175.510 -0.374 0.000 1.021 269 N CA 1.307 54.306 53.050 -0.086 0.000 0.888 269 N CB 0.456 38.955 38.487 0.020 0.000 0.995 269 N HN 0.736 nan 8.380 nan 0.000 0.437 270 T N 0.124 114.262 114.554 -0.694 0.000 2.833 270 T HA -0.050 4.315 4.350 0.026 0.000 0.269 270 T C 0.365 174.743 174.700 -0.537 0.000 1.054 270 T CA 0.880 62.631 62.100 -0.582 0.000 1.135 270 T CB -0.138 68.443 68.868 -0.479 0.000 0.869 270 T HN 0.224 nan 8.240 nan 0.000 0.466 271 F N 0.589 119.946 119.950 -0.988 0.000 2.538 271 F HA 0.668 5.209 4.527 0.025 0.000 0.325 271 F C 0.068 175.640 175.800 -0.381 0.000 1.066 271 F CA -0.775 56.898 58.000 -0.545 0.000 0.946 271 F CB 1.727 40.519 39.000 -0.347 0.000 1.199 271 F HN 0.077 nan 8.300 nan 0.000 0.473 272 G N 3.095 110.948 108.800 -1.578 0.000 2.556 272 G HA2 0.412 4.387 3.960 0.026 0.000 0.294 272 G HA3 0.412 4.387 3.960 0.026 0.000 0.294 272 G C -2.303 172.052 174.900 -0.908 0.000 1.516 272 G CA -1.022 43.397 45.100 -1.135 0.000 0.824 272 G HN 0.609 nan 8.290 nan 0.000 0.535 273 Q N 0.962 120.388 119.800 -0.624 0.000 2.286 273 Q HA 0.402 4.758 4.340 0.026 0.000 0.257 273 Q C 0.132 175.978 176.000 -0.256 0.000 0.941 273 Q CA -0.008 55.559 55.803 -0.392 0.000 0.912 273 Q CB 1.331 29.818 28.738 -0.418 0.000 1.192 273 Q HN 0.435 nan 8.270 nan 0.000 0.410 274 K N 2.758 122.997 120.400 -0.268 0.000 2.379 274 K HA 0.312 4.647 4.320 0.026 0.000 0.284 274 K C -0.303 176.126 176.600 -0.285 0.000 1.044 274 K CA -0.054 55.970 56.287 -0.438 0.000 0.974 274 K CB 0.095 32.366 32.500 -0.382 0.000 0.962 274 K HN 0.514 nan 8.250 nan 0.000 0.474 275 I N -1.544 118.854 120.570 -0.287 0.000 0.000 275 I HA 0.423 4.609 4.170 0.026 0.000 0.000 275 I C -1.191 174.815 176.117 -0.185 0.000 0.000 275 I CA -1.202 59.987 61.300 -0.184 0.000 0.000 275 I CB 1.684 39.603 38.000 -0.135 0.000 0.000 275 I HN 0.385 nan 8.210 nan 0.000 0.000 276 D N 1.625 121.941 120.400 -0.140 0.000 2.308 276 D HA 0.525 5.181 4.640 0.026 0.000 0.242 276 D C -1.885 174.301 176.300 -0.189 0.000 1.059 276 D CA -2.147 51.763 54.000 -0.150 0.000 0.830 276 D CB 2.092 42.843 40.800 -0.082 0.000 1.161 276 D HN 0.431 nan 8.370 nan 0.000 0.494 277 P HA -0.136 nan 4.420 nan 0.000 0.223 277 P C 0.100 177.290 177.300 -0.184 0.000 1.144 277 P CA 0.936 63.696 63.100 -0.567 0.000 0.783 277 P CB 0.426 31.242 31.700 -1.474 0.000 0.771 278 D N -0.855 119.539 120.400 -0.010 0.000 2.354 278 D HA -0.004 4.651 4.640 0.026 0.000 0.209 278 D C 1.529 177.898 176.300 0.114 0.000 1.015 278 D CA 1.276 55.388 54.000 0.186 0.000 0.867 278 D CB 0.079 41.004 40.800 0.207 0.000 0.933 278 D HN 0.329 nan 8.370 nan 0.000 0.520 279 T N -2.073 112.508 114.554 0.046 0.000 3.111 279 T HA 0.230 4.595 4.350 0.026 0.000 0.284 279 T C 0.822 175.539 174.700 0.028 0.000 0.983 279 T CA -0.441 61.683 62.100 0.040 0.000 0.900 279 T CB 0.175 69.059 68.868 0.027 0.000 1.132 279 T HN 0.017 nan 8.240 nan 0.000 0.531 280 I N 2.441 123.018 120.570 0.012 0.000 2.815 280 I HA 0.154 4.340 4.170 0.026 0.000 0.291 280 I C 0.061 176.202 176.117 0.040 0.000 1.209 280 I CA -0.100 61.209 61.300 0.014 0.000 1.431 280 I CB 0.521 38.510 38.000 -0.019 0.000 1.351 280 I HN 0.274 nan 8.210 nan 0.000 0.585 281 N N 6.470 125.204 118.700 0.057 0.000 2.420 281 N HA 0.208 4.963 4.740 0.026 0.000 0.249 281 N C 0.100 175.639 175.510 0.047 0.000 1.033 281 N CA -0.621 52.450 53.050 0.035 0.000 0.944 281 N CB 0.513 38.997 38.487 -0.005 0.000 1.113 281 N HN 0.572 nan 8.380 nan 0.000 0.502 282 R N 1.957 122.483 120.500 0.043 0.000 2.423 282 R HA 0.023 4.379 4.340 0.026 0.000 0.248 282 R C -0.247 176.097 176.300 0.073 0.000 1.019 282 R CA 0.150 56.289 56.100 0.065 0.000 1.119 282 R CB 0.045 30.376 30.300 0.051 0.000 1.176 282 R HN 0.616 nan 8.270 nan 0.000 0.526 283 E N 1.164 121.391 120.200 0.046 0.000 2.146 283 E HA 0.070 4.435 4.350 0.026 0.000 0.282 283 E C -1.123 175.530 176.600 0.088 0.000 0.989 283 E CA -0.658 55.778 56.400 0.060 0.000 0.799 283 E CB 0.661 30.367 29.700 0.010 0.000 1.088 283 E HN -0.046 nan 8.360 nan 0.000 0.397 284 F N 3.942 123.902 119.950 0.018 0.000 2.484 284 F HA 0.372 4.915 4.527 0.027 0.000 0.360 284 F C 1.248 177.061 175.800 0.022 0.000 1.101 284 F CA 1.447 59.469 58.000 0.036 0.000 1.251 284 F CB 0.892 39.914 39.000 0.037 0.000 1.132 284 F HN 0.713 nan 8.300 nan 0.000 0.570 285 G N 3.284 111.876 108.800 -0.348 0.000 2.194 285 G HA2 -0.286 3.689 3.960 0.026 0.000 0.236 285 G HA3 -0.286 3.689 3.960 0.026 0.000 0.236 285 G C 0.790 175.619 174.900 -0.118 0.000 0.987 285 G CA 0.384 45.411 45.100 -0.121 0.000 0.635 285 G HN 1.444 nan 8.290 nan 0.000 0.520 286 V N -2.749 117.045 119.914 -0.201 0.000 2.759 286 V HA 0.283 4.418 4.120 0.026 0.000 0.256 286 V C 1.099 176.936 176.094 -0.428 0.000 1.080 286 V CA 1.176 63.276 62.300 -0.334 0.000 1.101 286 V CB -0.719 30.811 31.823 -0.490 0.000 0.698 286 V HN 0.451 nan 8.190 nan 0.000 0.477 287 Y N 0.901 121.161 120.300 -0.067 0.000 2.364 287 Y HA 0.558 5.123 4.550 0.025 0.000 0.340 287 Y C -1.382 174.494 175.900 -0.041 0.000 0.975 287 Y CA -2.690 55.391 58.100 -0.033 0.000 1.089 287 Y CB 1.613 40.069 38.460 -0.008 0.000 1.192 287 Y HN -0.120 nan 8.280 nan 0.000 0.454 288 P HA -0.159 nan 4.420 nan 0.000 0.221 288 P C 0.330 177.678 177.300 0.079 0.000 1.145 288 P CA 1.458 64.608 63.100 0.082 0.000 0.795 288 P CB 0.550 32.292 31.700 0.069 0.000 0.775 289 E N 0.170 120.434 120.200 0.107 0.000 2.150 289 E HA -0.138 4.227 4.350 0.026 0.000 0.193 289 E C 1.723 178.387 176.600 0.107 0.000 0.985 289 E CA 0.917 57.376 56.400 0.098 0.000 0.814 289 E CB -0.909 28.871 29.700 0.134 0.000 0.752 289 E HN 0.240 nan 8.360 nan 0.000 0.466 290 D N 0.625 121.045 120.400 0.033 0.000 2.160 290 D HA -0.242 4.413 4.640 0.026 0.000 0.189 290 D C 1.862 178.150 176.300 -0.021 0.000 1.003 290 D CA 1.682 55.572 54.000 -0.184 0.000 0.846 290 D CB -0.193 40.202 40.800 -0.675 0.000 0.949 290 D HN 0.339 nan 8.370 nan 0.000 0.446 291 E N -0.141 120.106 120.200 0.079 0.000 2.190 291 E HA -0.075 4.290 4.350 0.026 0.000 0.191 291 E C 1.994 178.740 176.600 0.244 0.000 0.978 291 E CA 0.766 57.375 56.400 0.348 0.000 0.839 291 E CB 0.167 30.105 29.700 0.397 0.000 0.787 291 E HN 0.232 nan 8.360 nan 0.000 0.473 292 S N 0.449 116.235 115.700 0.142 0.000 2.368 292 S HA -0.174 4.311 4.470 0.026 0.000 0.225 292 S C 1.686 176.328 174.600 0.071 0.000 1.030 292 S CA 1.476 59.729 58.200 0.089 0.000 0.999 292 S CB -0.690 62.541 63.200 0.053 0.000 0.844 292 S HN 0.318 nan 8.310 nan 0.000 0.459 293 N N 1.367 120.115 118.700 0.081 0.000 2.166 293 N HA 0.035 4.790 4.740 0.026 0.000 0.186 293 N C 1.755 177.331 175.510 0.110 0.000 1.019 293 N CA 1.418 54.489 53.050 0.034 0.000 0.856 293 N CB -0.348 38.162 38.487 0.037 0.000 0.993 293 N HN 0.392 nan 8.380 nan 0.000 0.426 294 L N 0.558 121.889 121.223 0.180 0.000 2.044 294 L HA -0.062 4.293 4.340 0.026 0.000 0.205 294 L C 2.319 179.203 176.870 0.023 0.000 1.075 294 L CA 0.970 55.920 54.840 0.184 0.000 0.747 294 L CB -0.305 41.954 42.059 0.334 0.000 0.903 294 L HN 0.100 nan 8.230 nan 0.000 0.435 295 R N 0.108 120.591 120.500 -0.029 0.000 2.148 295 R HA -0.082 4.274 4.340 0.026 0.000 0.227 295 R C 2.392 178.639 176.300 -0.089 0.000 1.103 295 R CA 1.073 57.089 56.100 -0.139 0.000 0.983 295 R CB -0.369 29.883 30.300 -0.079 0.000 0.874 295 R HN 0.345 nan 8.270 nan 0.000 0.451 296 A N 0.656 123.457 122.820 -0.031 0.000 1.933 296 A HA -0.186 4.149 4.320 0.026 0.000 0.218 296 A C 1.876 179.419 177.584 -0.069 0.000 1.175 296 A CA 1.013 53.021 52.037 -0.049 0.000 0.628 296 A CB -0.476 18.512 19.000 -0.021 0.000 0.814 296 A HN 0.363 nan 8.150 nan 0.000 0.444 297 F N 0.512 120.338 119.950 -0.206 0.000 2.098 297 F HA -0.046 4.494 4.527 0.023 0.000 0.294 297 F C 1.912 177.637 175.800 -0.125 0.000 1.107 297 F CA 1.578 59.429 58.000 -0.249 0.000 1.234 297 F CB -0.276 38.367 39.000 -0.596 0.000 1.002 297 F HN 0.121 nan 8.300 nan 0.000 0.472 298 L N 0.193 121.411 121.223 -0.008 0.000 2.042 298 L HA -0.225 4.130 4.340 0.026 0.000 0.210 298 L C 2.421 179.146 176.870 -0.242 0.000 1.076 298 L CA 1.735 56.492 54.840 -0.139 0.000 0.749 298 L CB -0.873 41.042 42.059 -0.240 0.000 0.893 298 L HN 0.171 nan 8.230 nan 0.000 0.432 299 E N 0.385 120.445 120.200 -0.233 0.000 2.153 299 E HA -0.255 4.110 4.350 0.026 0.000 0.194 299 E C 1.931 178.348 176.600 -0.306 0.000 0.988 299 E CA 1.418 57.682 56.400 -0.226 0.000 0.811 299 E CB 0.121 29.713 29.700 -0.179 0.000 0.746 299 E HN 0.427 nan 8.360 nan 0.000 0.466 300 E N -1.722 118.208 120.200 -0.450 0.000 2.127 300 E HA -0.026 4.339 4.350 0.026 0.000 0.191 300 E C 1.093 177.144 176.600 -0.914 0.000 0.964 300 E CA 0.918 56.889 56.400 -0.715 0.000 0.832 300 E CB -0.175 28.960 29.700 -0.943 0.000 0.790 300 E HN 0.379 nan 8.360 nan 0.000 0.465 301 Y N -1.054 118.909 120.300 -0.562 0.000 2.535 301 Y HA 0.416 4.980 4.550 0.023 0.000 0.266 301 Y C 0.612 176.342 175.900 -0.282 0.000 1.088 301 Y CA 0.167 57.959 58.100 -0.514 0.000 1.285 301 Y CB 0.679 38.653 38.460 -0.810 0.000 1.166 301 Y HN -0.091 nan 8.280 nan 0.000 0.525 302 M N 1.566 121.097 119.600 -0.116 0.000 3.269 302 M HA 0.235 4.730 4.480 0.026 0.000 0.340 302 M C -2.194 174.062 176.300 -0.072 0.000 1.662 302 M CA -1.202 54.121 55.300 0.039 0.000 0.547 302 M CB 1.485 34.141 32.600 0.092 0.000 1.449 302 M HN -0.182 nan 8.290 nan 0.000 0.459 303 P HA -0.161 nan 4.420 nan 0.000 0.217 303 P C 1.288 178.548 177.300 -0.067 0.000 1.148 303 P CA 1.795 64.838 63.100 -0.094 0.000 0.828 303 P CB 0.088 31.737 31.700 -0.085 0.000 0.783 304 G N -0.347 108.484 108.800 0.051 0.000 2.679 304 G HA2 0.056 4.031 3.960 0.026 0.000 0.212 304 G HA3 0.056 4.031 3.960 0.026 0.000 0.212 304 G C 1.308 176.106 174.900 -0.171 0.000 1.137 304 G CA 0.573 45.733 45.100 0.101 0.000 0.787 304 G HN 0.446 nan 8.290 nan 0.000 0.534 305 A N -0.127 122.368 122.820 -0.542 0.000 2.535 305 A HA 0.325 4.660 4.320 0.026 0.000 0.273 305 A C 0.875 178.255 177.584 -0.340 0.000 1.267 305 A CA -0.446 51.202 52.037 -0.649 0.000 0.940 305 A CB -0.289 18.016 19.000 -1.158 0.000 1.101 305 A HN 0.329 nan 8.150 nan 0.000 0.521 306 N N 0.548 119.095 118.700 -0.255 0.000 2.714 306 N HA 0.265 5.020 4.740 0.026 0.000 0.298 306 N C 0.688 176.141 175.510 -0.095 0.000 1.298 306 N CA 0.024 52.924 53.050 -0.250 0.000 1.007 306 N CB 0.083 38.437 38.487 -0.222 0.000 1.318 306 N HN 0.427 nan 8.380 nan 0.000 0.516 307 G N -0.095 108.707 108.800 0.005 0.000 2.574 307 G HA2 0.161 4.136 3.960 0.026 0.000 0.248 307 G HA3 0.161 4.136 3.960 0.026 0.000 0.248 307 G C -0.327 174.680 174.900 0.178 0.000 1.422 307 G CA -0.456 44.687 45.100 0.071 0.000 1.051 307 G HN 0.356 nan 8.290 nan 0.000 0.560 308 E N -0.631 119.643 120.200 0.123 0.000 2.442 308 E HA 0.034 4.399 4.350 0.026 0.000 0.262 308 E C -0.423 176.247 176.600 0.117 0.000 1.004 308 E CA -0.266 56.201 56.400 0.113 0.000 0.928 308 E CB 1.139 30.868 29.700 0.049 0.000 0.937 308 E HN 0.210 nan 8.360 nan 0.000 0.446 309 L N 3.663 124.921 121.223 0.058 0.000 2.418 309 L HA -0.001 4.354 4.340 0.026 0.000 0.274 309 L C 0.642 177.393 176.870 -0.198 0.000 1.135 309 L CA 0.739 55.449 54.840 -0.217 0.000 0.870 309 L CB 0.384 42.322 42.059 -0.202 0.000 1.154 309 L HN 0.442 nan 8.230 nan 0.000 0.462 310 K N 4.215 124.471 120.400 -0.239 0.000 2.202 310 K HA 0.186 4.521 4.320 0.026 0.000 0.201 310 K C 0.352 176.814 176.600 -0.230 0.000 1.051 310 K CA 0.322 56.507 56.287 -0.170 0.000 0.977 310 K CB 0.367 32.801 32.500 -0.111 0.000 0.792 310 K HN 0.604 nan 8.250 nan 0.000 0.469 311 R N -0.374 119.949 120.500 -0.295 0.000 2.663 311 R HA 0.375 4.730 4.340 0.026 0.000 0.267 311 R C -1.775 174.308 176.300 -0.362 0.000 1.038 311 R CA -0.610 55.296 56.100 -0.322 0.000 0.886 311 R CB 1.887 31.895 30.300 -0.486 0.000 1.249 311 R HN 0.149 nan 8.270 nan 0.000 0.463 312 G N 0.584 109.147 108.800 -0.395 0.000 2.659 312 G HA2 0.763 4.739 3.960 0.026 0.000 0.296 312 G HA3 0.763 4.739 3.960 0.026 0.000 0.296 312 G C -1.803 173.061 174.900 -0.059 0.000 1.369 312 G CA -0.308 44.430 45.100 -0.603 0.000 0.937 312 G HN 0.681 nan 8.290 nan 0.000 0.485 313 A N 0.172 123.084 122.820 0.154 0.000 2.515 313 A HA 0.798 5.133 4.320 0.026 0.000 0.298 313 A C -1.258 176.487 177.584 0.268 0.000 1.059 313 A CA -0.567 51.603 52.037 0.222 0.000 0.698 313 A CB 2.080 21.189 19.000 0.181 0.000 1.289 313 A HN 1.271 nan 8.150 nan 0.000 0.404 314 V N 0.921 120.986 119.914 0.252 0.000 2.409 314 V HA 0.602 4.737 4.120 0.026 0.000 0.291 314 V C -0.142 176.048 176.094 0.161 0.000 1.020 314 V CA -0.473 61.936 62.300 0.182 0.000 0.848 314 V CB 0.855 32.776 31.823 0.163 0.000 0.990 314 V HN 1.218 nan 8.190 nan 0.000 0.430 315 C N 6.476 125.779 119.300 0.005 0.000 3.154 315 C HA 0.826 5.302 4.460 0.026 0.000 0.312 315 C C -0.666 174.298 174.990 -0.042 0.000 1.349 315 C CA -0.681 58.297 59.018 -0.067 0.000 1.518 315 C CB 1.943 29.505 27.740 -0.297 0.000 1.934 315 C HN 0.897 nan 8.230 nan 0.000 0.462 316 M N 3.396 123.006 119.600 0.017 0.000 2.456 316 M HA 0.501 4.996 4.480 0.026 0.000 0.324 316 M C -1.397 175.028 176.300 0.208 0.000 1.124 316 M CA -0.379 54.940 55.300 0.032 0.000 0.959 316 M CB 1.687 34.285 32.600 -0.004 0.000 1.692 316 M HN 0.584 nan 8.290 nan 0.000 0.444 317 Y N 0.333 120.661 120.300 0.046 0.000 2.453 317 Y HA 0.568 5.133 4.550 0.025 0.000 0.326 317 Y C 0.276 176.240 175.900 0.106 0.000 1.186 317 Y CA -1.586 56.557 58.100 0.073 0.000 1.200 317 Y CB 1.896 40.386 38.460 0.051 0.000 1.247 317 Y HN 0.497 nan 8.280 nan 0.000 0.482 318 T N 2.963 117.678 114.554 0.269 0.000 3.038 318 T HA 0.325 4.690 4.350 0.026 0.000 0.344 318 T C -0.467 174.331 174.700 0.163 0.000 1.054 318 T CA -0.917 61.290 62.100 0.179 0.000 1.092 318 T CB 0.197 69.139 68.868 0.124 0.000 1.031 318 T HN 0.308 nan 8.240 nan 0.000 0.482 319 K N 2.184 122.715 120.400 0.217 0.000 2.144 319 K HA 0.625 4.961 4.320 0.026 0.000 0.270 319 K C 0.759 177.425 176.600 0.110 0.000 1.005 319 K CA -0.759 55.628 56.287 0.167 0.000 0.932 319 K CB 0.970 33.597 32.500 0.212 0.000 1.021 319 K HN 0.587 nan 8.250 nan 0.000 0.462 320 T N -1.506 113.094 114.554 0.077 0.000 2.948 320 T HA 0.295 4.660 4.350 0.026 0.000 0.285 320 T C 1.423 176.151 174.700 0.046 0.000 1.019 320 T CA -0.941 61.191 62.100 0.053 0.000 1.013 320 T CB 0.645 69.544 68.868 0.052 0.000 1.117 320 T HN 0.420 nan 8.240 nan 0.000 0.533 321 L N 0.591 121.837 121.223 0.037 0.000 2.083 321 L HA -0.023 4.332 4.340 0.026 0.000 0.209 321 L C 2.032 178.905 176.870 0.006 0.000 1.083 321 L CA 1.659 56.515 54.840 0.027 0.000 0.752 321 L CB -0.537 41.538 42.059 0.026 0.000 0.899 321 L HN 0.822 nan 8.230 nan 0.000 0.433 322 D N -1.528 118.875 120.400 0.005 0.000 2.349 322 D HA -0.068 4.587 4.640 0.026 0.000 0.214 322 D C 0.522 176.689 176.300 -0.221 0.000 1.063 322 D CA -0.086 53.890 54.000 -0.040 0.000 0.847 322 D CB -0.081 40.768 40.800 0.083 0.000 0.933 322 D HN 0.276 nan 8.370 nan 0.000 0.513 323 E N -0.523 119.610 120.200 -0.112 0.000 3.170 323 E HA -0.211 4.155 4.350 0.026 0.000 0.284 323 E C -0.436 176.134 176.600 -0.051 0.000 0.967 323 E CA 0.691 57.039 56.400 -0.087 0.000 0.919 323 E CB -1.300 28.314 29.700 -0.144 0.000 1.469 323 E HN 0.582 nan 8.360 nan 0.000 0.444 324 H N -0.737 118.443 119.070 0.183 0.000 2.533 324 H HA 0.315 4.886 4.556 0.025 0.000 0.343 324 H C 0.795 176.236 175.328 0.188 0.000 1.160 324 H CA -0.595 55.574 56.048 0.201 0.000 1.218 324 H CB 0.504 30.383 29.762 0.194 0.000 1.566 324 H HN -0.146 nan 8.280 nan 0.000 0.522 325 F N 0.609 120.686 119.950 0.212 0.000 2.472 325 F HA 0.162 4.704 4.527 0.025 0.000 0.312 325 F C 1.044 176.723 175.800 -0.201 0.000 1.256 325 F CA -0.346 57.450 58.000 -0.341 0.000 1.275 325 F CB -0.023 38.440 39.000 -0.896 0.000 1.228 325 F HN 0.251 nan 8.300 nan 0.000 0.567 326 I N 2.261 122.707 120.570 -0.207 0.000 2.448 326 I HA 0.352 4.537 4.170 0.026 0.000 0.281 326 I C -1.036 174.989 176.117 -0.152 0.000 1.027 326 I CA -0.038 61.200 61.300 -0.103 0.000 1.111 326 I CB 1.136 39.065 38.000 -0.118 0.000 1.236 326 I HN 0.297 nan 8.210 nan 0.000 0.452 327 I N 5.572 126.134 120.570 -0.014 0.000 2.503 327 I HA 0.475 4.661 4.170 0.026 0.000 0.282 327 I C -1.164 174.987 176.117 0.057 0.000 1.059 327 I CA -0.187 61.117 61.300 0.006 0.000 1.081 327 I CB 1.616 39.615 38.000 -0.002 0.000 1.210 327 I HN 0.470 nan 8.210 nan 0.000 0.450 328 D N 4.664 125.081 120.400 0.027 0.000 2.764 328 D HA 0.448 5.104 4.640 0.026 0.000 0.293 328 D C -1.355 174.959 176.300 0.023 0.000 1.287 328 D CA -0.389 53.628 54.000 0.029 0.000 0.768 328 D CB 1.812 42.624 40.800 0.020 0.000 1.288 328 D HN 0.199 nan 8.370 nan 0.000 0.426 329 L N 1.349 122.590 121.223 0.031 0.000 2.399 329 L HA 0.274 4.629 4.340 0.026 0.000 0.266 329 L C 0.697 177.611 176.870 0.075 0.000 1.114 329 L CA -0.731 54.142 54.840 0.055 0.000 0.804 329 L CB 0.778 42.870 42.059 0.054 0.000 1.146 329 L HN 0.448 nan 8.230 nan 0.000 0.451 330 H N 4.676 123.753 119.070 0.012 0.000 2.929 330 H HA 0.046 4.617 4.556 0.026 0.000 0.317 330 H C -1.728 173.594 175.328 -0.010 0.000 1.031 330 H CA -1.700 54.358 56.048 0.016 0.000 1.466 330 H CB 1.402 31.208 29.762 0.074 0.000 1.482 330 H HN 0.333 nan 8.280 nan 0.000 0.561 331 P HA -0.157 nan 4.420 nan 0.000 0.218 331 P C 0.177 177.531 177.300 0.090 0.000 1.146 331 P CA 1.441 64.590 63.100 0.082 0.000 0.813 331 P CB 0.429 32.124 31.700 -0.007 0.000 0.778 332 E N -2.148 118.160 120.200 0.180 0.000 2.489 332 E HA 0.067 4.433 4.350 0.026 0.000 0.204 332 E C 0.117 176.283 176.600 -0.724 0.000 1.006 332 E CA 0.029 56.244 56.400 -0.308 0.000 0.936 332 E CB 0.161 29.593 29.700 -0.447 0.000 1.002 332 E HN 0.437 nan 8.360 nan 0.000 0.488 333 H N -0.035 118.995 119.070 -0.068 0.000 3.108 333 H HA 0.104 4.675 4.556 0.025 0.000 0.301 333 H C 0.427 175.745 175.328 -0.017 0.000 1.139 333 H CA -0.377 55.599 56.048 -0.120 0.000 1.552 333 H CB 1.414 30.994 29.762 -0.303 0.000 1.663 333 H HN 0.052 nan 8.280 nan 0.000 0.517 334 S N 1.672 117.418 115.700 0.077 0.000 2.500 334 S HA -0.174 4.311 4.470 0.026 0.000 0.239 334 S C 1.175 175.811 174.600 0.059 0.000 0.989 334 S CA 0.969 59.206 58.200 0.061 0.000 0.951 334 S CB -0.137 63.084 63.200 0.036 0.000 0.759 334 S HN 0.607 nan 8.310 nan 0.000 0.523 335 N N 0.844 119.583 118.700 0.064 0.000 2.268 335 N HA 0.142 4.897 4.740 0.026 0.000 0.204 335 N C -0.487 175.040 175.510 0.028 0.000 1.124 335 N CA -0.211 52.862 53.050 0.039 0.000 0.838 335 N CB 0.156 38.660 38.487 0.028 0.000 0.994 335 N HN 0.330 nan 8.380 nan 0.000 0.489 336 V N 0.821 120.766 119.914 0.052 0.000 2.531 336 V HA 0.408 4.543 4.120 0.026 0.000 0.301 336 V C -0.554 175.577 176.094 0.063 0.000 1.034 336 V CA -0.921 61.402 62.300 0.037 0.000 0.865 336 V CB 2.115 33.956 31.823 0.031 0.000 0.995 336 V HN -0.070 nan 8.190 nan 0.000 0.424 337 V N 5.696 125.627 119.914 0.027 0.000 2.459 337 V HA 0.556 4.692 4.120 0.026 0.000 0.295 337 V C -0.348 175.752 176.094 0.009 0.000 1.029 337 V CA -0.606 61.708 62.300 0.024 0.000 0.874 337 V CB 1.889 33.719 31.823 0.013 0.000 0.985 337 V HN 0.580 nan 8.190 nan 0.000 0.438 338 I N 3.602 124.176 120.570 0.007 0.000 2.404 338 I HA 0.721 4.906 4.170 0.026 0.000 0.293 338 I C 0.249 176.366 176.117 0.001 0.000 0.992 338 I CA -0.544 60.751 61.300 -0.008 0.000 1.149 338 I CB 1.629 39.606 38.000 -0.037 0.000 1.315 338 I HN 0.733 nan 8.210 nan 0.000 0.446 339 A N 5.325 128.164 122.820 0.031 0.000 2.409 339 A HA 0.890 5.225 4.320 0.026 0.000 0.300 339 A C -0.366 177.267 177.584 0.082 0.000 1.273 339 A CA -0.309 51.785 52.037 0.095 0.000 0.774 339 A CB 1.031 20.155 19.000 0.207 0.000 1.144 339 A HN 0.910 nan 8.150 nan 0.000 0.472 340 A N 0.909 123.591 122.820 -0.231 0.000 2.583 340 A HA 0.842 5.177 4.320 0.026 0.000 0.289 340 A C 0.703 177.954 177.584 -0.555 0.000 1.151 340 A CA -0.072 51.820 52.037 -0.241 0.000 0.695 340 A CB 0.250 19.204 19.000 -0.077 0.000 1.290 340 A HN 2.548 nan 8.150 nan 0.000 0.419 341 G N -1.064 107.582 108.800 -0.257 0.000 2.366 341 G HA2 -0.214 3.761 3.960 0.026 0.000 0.299 341 G HA3 -0.214 3.761 3.960 0.026 0.000 0.299 341 G C 0.123 174.868 174.900 -0.258 0.000 1.020 341 G CA 0.736 45.731 45.100 -0.175 0.000 1.026 341 G HN 0.960 nan 8.290 nan 0.000 0.512 342 F N 0.862 120.761 119.950 -0.085 0.000 2.805 342 F HA 0.142 4.685 4.527 0.026 0.000 0.301 342 F C 1.994 177.737 175.800 -0.096 0.000 1.196 342 F CA 0.758 58.582 58.000 -0.293 0.000 1.439 342 F CB 0.009 38.663 39.000 -0.576 0.000 1.117 342 F HN 0.355 nan 8.300 nan 0.000 0.581 343 S N 0.457 116.216 115.700 0.099 0.000 3.425 343 S HA -0.212 4.274 4.470 0.026 0.000 0.377 343 S C 1.652 176.206 174.600 -0.077 0.000 0.989 343 S CA 0.660 58.914 58.200 0.091 0.000 1.183 343 S CB -1.829 61.482 63.200 0.185 0.000 0.908 343 S HN 1.031 nan 8.310 nan 0.000 0.472 344 G N 0.623 109.231 108.800 -0.320 0.000 2.184 344 G HA2 -0.335 3.640 3.960 0.026 0.000 0.264 344 G HA3 -0.335 3.640 3.960 0.026 0.000 0.264 344 G C -0.095 174.564 174.900 -0.402 0.000 0.975 344 G CA 1.018 45.519 45.100 -0.999 0.000 0.642 344 G HN 1.537 nan 8.290 nan 0.000 0.536 345 H N -3.576 115.453 119.070 -0.068 0.000 2.750 345 H HA 0.560 5.131 4.556 0.025 0.000 0.239 345 H C 1.440 177.033 175.328 0.440 0.000 1.210 345 H CA 0.390 56.525 56.048 0.144 0.000 0.936 345 H CB 0.278 30.157 29.762 0.196 0.000 2.074 345 H HN 0.324 nan 8.280 nan 0.000 0.622 346 G N -0.376 108.454 108.800 0.050 0.000 2.921 346 G HA2 -0.087 3.889 3.960 0.026 0.000 0.213 346 G HA3 -0.087 3.889 3.960 0.026 0.000 0.213 346 G C 0.895 175.741 174.900 -0.091 0.000 1.143 346 G CA -0.129 44.911 45.100 -0.100 0.000 0.764 346 G HN 0.377 nan 8.290 nan 0.000 0.542 347 F N 2.891 122.782 119.950 -0.099 0.000 2.126 347 F HA -0.121 4.422 4.527 0.026 0.000 0.299 347 F C 2.858 178.674 175.800 0.027 0.000 1.096 347 F CA 2.069 60.025 58.000 -0.074 0.000 1.255 347 F CB 0.136 39.089 39.000 -0.077 0.000 0.997 347 F HN 0.218 nan 8.300 nan 0.000 0.479 348 K N -0.814 119.620 120.400 0.056 0.000 2.160 348 K HA -0.236 4.100 4.320 0.026 0.000 0.206 348 K C 1.590 178.174 176.600 -0.026 0.000 1.047 348 K CA 2.110 58.387 56.287 -0.016 0.000 0.930 348 K CB -1.082 31.276 32.500 -0.236 0.000 0.720 348 K HN 0.313 nan 8.250 nan 0.000 0.450 349 F N 2.246 122.223 119.950 0.045 0.000 2.776 349 F HA 0.073 4.616 4.527 0.028 0.000 0.300 349 F C 2.466 178.121 175.800 -0.242 0.000 1.116 349 F CA 0.480 58.446 58.000 -0.057 0.000 1.375 349 F CB 0.024 39.028 39.000 0.007 0.000 1.109 349 F HN 0.147 nan 8.300 nan 0.000 0.585 350 S N -0.004 115.580 115.700 -0.194 0.000 2.387 350 S HA -0.275 4.211 4.470 0.026 0.000 0.230 350 S C 2.237 176.627 174.600 -0.351 0.000 1.035 350 S CA 1.624 59.600 58.200 -0.373 0.000 1.014 350 S CB -1.155 61.669 63.200 -0.626 0.000 0.836 350 S HN 0.450 nan 8.310 nan 0.000 0.466 351 S N 1.974 117.351 115.700 -0.538 0.000 2.368 351 S HA 0.080 4.565 4.470 0.026 0.000 0.224 351 S C 2.140 176.461 174.600 -0.465 0.000 1.029 351 S CA 0.885 58.642 58.200 -0.740 0.000 0.988 351 S CB -1.588 60.633 63.200 -1.631 0.000 0.838 351 S HN 0.685 nan 8.310 nan 0.000 0.462 352 G N 1.416 109.988 108.800 -0.379 0.000 2.402 352 G HA2 -0.085 3.890 3.960 0.026 0.000 0.216 352 G HA3 -0.085 3.890 3.960 0.026 0.000 0.216 352 G C 1.442 176.166 174.900 -0.292 0.000 1.162 352 G CA 0.910 45.837 45.100 -0.288 0.000 0.777 352 G HN 0.470 nan 8.290 nan 0.000 0.539 353 V N 1.631 121.403 119.914 -0.236 0.000 2.407 353 V HA -0.071 4.064 4.120 0.026 0.000 0.248 353 V C 3.118 179.090 176.094 -0.204 0.000 1.055 353 V CA 1.845 64.019 62.300 -0.209 0.000 1.049 353 V CB -0.978 30.709 31.823 -0.226 0.000 0.662 353 V HN 0.432 nan 8.190 nan 0.000 0.455 354 G N -0.467 108.186 108.800 -0.245 0.000 2.442 354 G HA2 -0.307 3.669 3.960 0.026 0.000 0.219 354 G HA3 -0.307 3.669 3.960 0.026 0.000 0.219 354 G C 1.534 176.332 174.900 -0.170 0.000 1.141 354 G CA 1.009 45.972 45.100 -0.229 0.000 0.763 354 G HN 0.602 nan 8.290 nan 0.000 0.554 355 E N -0.107 119.990 120.200 -0.172 0.000 2.072 355 E HA -0.072 4.294 4.350 0.026 0.000 0.190 355 E C 2.588 179.140 176.600 -0.080 0.000 0.982 355 E CA 0.883 57.220 56.400 -0.105 0.000 0.803 355 E CB -0.062 29.588 29.700 -0.082 0.000 0.755 355 E HN 0.234 nan 8.360 nan 0.000 0.453 356 V N 1.455 121.286 119.914 -0.139 0.000 2.295 356 V HA -0.266 3.869 4.120 0.026 0.000 0.246 356 V C 2.469 178.542 176.094 -0.036 0.000 1.049 356 V CA 1.531 63.786 62.300 -0.075 0.000 1.024 356 V CB -0.456 31.299 31.823 -0.114 0.000 0.648 356 V HN 0.352 nan 8.190 nan 0.000 0.447 357 L N 0.781 121.970 121.223 -0.058 0.000 2.046 357 L HA -0.171 4.184 4.340 0.026 0.000 0.208 357 L C 2.779 179.629 176.870 -0.034 0.000 1.077 357 L CA 1.890 56.706 54.840 -0.039 0.000 0.747 357 L CB -0.831 41.195 42.059 -0.054 0.000 0.896 357 L HN 0.576 nan 8.230 nan 0.000 0.432 358 S N -0.554 115.117 115.700 -0.048 0.000 2.368 358 S HA -0.253 4.232 4.470 0.026 0.000 0.225 358 S C 1.890 176.478 174.600 -0.020 0.000 1.030 358 S CA 1.109 59.284 58.200 -0.042 0.000 0.999 358 S CB -0.398 62.767 63.200 -0.058 0.000 0.844 358 S HN 0.481 nan 8.310 nan 0.000 0.459 359 Q N 0.780 120.576 119.800 -0.007 0.000 2.079 359 Q HA 0.108 4.464 4.340 0.026 0.000 0.200 359 Q C 2.378 178.385 176.000 0.012 0.000 0.974 359 Q CA 1.423 57.232 55.803 0.010 0.000 0.840 359 Q CB -0.421 28.339 28.738 0.035 0.000 0.898 359 Q HN 0.543 nan 8.270 nan 0.000 0.430 360 L N 0.095 121.326 121.223 0.013 0.000 2.056 360 L HA -0.169 4.187 4.340 0.026 0.000 0.207 360 L C 2.486 179.364 176.870 0.013 0.000 1.078 360 L CA 0.956 55.805 54.840 0.016 0.000 0.749 360 L CB -0.533 41.537 42.059 0.019 0.000 0.901 360 L HN 0.215 nan 8.230 nan 0.000 0.433 361 A N -0.065 122.759 122.820 0.006 0.000 1.898 361 A HA -0.112 4.223 4.320 0.026 0.000 0.216 361 A C 2.185 179.775 177.584 0.009 0.000 1.181 361 A CA 1.313 53.354 52.037 0.007 0.000 0.620 361 A CB -0.510 18.489 19.000 -0.001 0.000 0.819 361 A HN 0.376 nan 8.150 nan 0.000 0.442 362 L N -0.859 120.366 121.223 0.004 0.000 2.270 362 L HA -0.011 4.344 4.340 0.026 0.000 0.210 362 L C 2.305 179.179 176.870 0.007 0.000 1.104 362 L CA 1.595 56.438 54.840 0.005 0.000 0.804 362 L CB -0.110 41.949 42.059 -0.001 0.000 0.937 362 L HN 0.639 nan 8.230 nan 0.000 0.450 363 T N -5.979 108.580 114.554 0.008 0.000 3.016 363 T HA 0.284 4.649 4.350 0.026 0.000 0.271 363 T C 1.347 176.054 174.700 0.011 0.000 0.968 363 T CA 0.480 62.585 62.100 0.008 0.000 0.891 363 T CB 1.062 69.934 68.868 0.006 0.000 1.149 363 T HN 0.291 nan 8.240 nan 0.000 0.524 364 G N 1.592 110.400 108.800 0.014 0.000 2.184 364 G HA2 -0.231 3.744 3.960 0.026 0.000 0.264 364 G HA3 -0.231 3.744 3.960 0.026 0.000 0.264 364 G C -0.092 174.818 174.900 0.016 0.000 0.975 364 G CA 0.602 45.712 45.100 0.017 0.000 0.642 364 G HN 0.771 nan 8.290 nan 0.000 0.536 365 K N -1.203 119.207 120.400 0.016 0.000 2.495 365 K HA 0.746 5.081 4.320 0.026 0.000 0.268 365 K C -1.035 175.582 176.600 0.028 0.000 1.008 365 K CA -0.360 55.938 56.287 0.018 0.000 0.882 365 K CB 2.183 34.689 32.500 0.010 0.000 1.443 365 K HN 0.161 nan 8.250 nan 0.000 0.447 366 T N -0.200 114.377 114.554 0.038 0.000 2.916 366 T HA 0.124 4.489 4.350 0.026 0.000 0.305 366 T C 0.232 174.964 174.700 0.054 0.000 1.119 366 T CA -0.590 61.552 62.100 0.070 0.000 1.008 366 T CB 1.377 70.310 68.868 0.109 0.000 1.129 366 T HN 0.731 nan 8.240 nan 0.000 0.480 367 E N 1.709 121.929 120.200 0.034 0.000 2.268 367 E HA -0.056 4.309 4.350 0.026 0.000 0.195 367 E C -0.157 176.365 176.600 -0.129 0.000 0.995 367 E CA 0.782 57.138 56.400 -0.074 0.000 0.836 367 E CB -0.284 29.325 29.700 -0.151 0.000 0.763 367 E HN 0.668 nan 8.360 nan 0.000 0.491 368 H N 0.974 120.039 119.070 -0.007 0.000 2.615 368 H HA 0.181 4.752 4.556 0.025 0.000 0.363 368 H C -0.663 174.656 175.328 -0.015 0.000 1.148 368 H CA -0.249 55.796 56.048 -0.006 0.000 1.401 368 H CB 0.766 30.534 29.762 0.010 0.000 1.461 368 H HN 0.014 nan 8.280 nan 0.000 0.588 369 D N 2.349 122.795 120.400 0.076 0.000 2.339 369 D HA 0.064 4.719 4.640 0.026 0.000 0.241 369 D C 0.311 176.586 176.300 -0.043 0.000 1.183 369 D CA -0.384 53.609 54.000 -0.012 0.000 0.859 369 D CB 0.141 40.906 40.800 -0.059 0.000 1.067 369 D HN 0.616 nan 8.370 nan 0.000 0.484 370 I N 0.992 121.539 120.570 -0.038 0.000 3.707 370 I HA 0.177 4.363 4.170 0.026 0.000 0.330 370 I C 1.162 177.167 176.117 -0.187 0.000 1.572 370 I CA -0.487 60.790 61.300 -0.038 0.000 1.104 370 I CB 0.200 38.321 38.000 0.202 0.000 1.240 370 I HN 0.181 nan 8.210 nan 0.000 0.475 371 S N 2.664 118.220 115.700 -0.240 0.000 2.383 371 S HA -0.217 4.268 4.470 0.026 0.000 0.229 371 S C 1.887 176.296 174.600 -0.319 0.000 1.030 371 S CA 1.553 59.620 58.200 -0.220 0.000 1.002 371 S CB -0.861 62.228 63.200 -0.185 0.000 0.829 371 S HN 0.791 nan 8.310 nan 0.000 0.467 372 I N -2.831 117.383 120.570 -0.593 0.000 3.334 372 I HA 0.198 4.383 4.170 0.026 0.000 0.282 372 I C 0.614 176.389 176.117 -0.569 0.000 1.313 372 I CA 0.663 61.564 61.300 -0.665 0.000 1.396 372 I CB -0.549 36.891 38.000 -0.935 0.000 1.054 372 I HN 0.058 nan 8.210 nan 0.000 0.495 373 F N 0.910 120.758 119.950 -0.170 0.000 2.639 373 F HA 0.338 4.880 4.527 0.025 0.000 0.302 373 F C 1.434 177.191 175.800 -0.071 0.000 1.097 373 F CA -1.085 56.850 58.000 -0.107 0.000 1.294 373 F CB -0.728 38.221 39.000 -0.085 0.000 1.027 373 F HN -0.053 nan 8.300 nan 0.000 0.550 374 S N 1.286 117.008 115.700 0.037 0.000 2.558 374 S HA -0.022 4.464 4.470 0.026 0.000 0.293 374 S C 1.502 176.111 174.600 0.016 0.000 1.292 374 S CA -0.229 57.979 58.200 0.013 0.000 1.063 374 S CB 0.267 63.450 63.200 -0.028 0.000 0.831 374 S HN 0.456 nan 8.310 nan 0.000 0.499 375 I N 4.021 124.591 120.570 -0.000 0.000 3.111 375 I HA -0.009 4.176 4.170 0.026 0.000 0.272 375 I C 0.874 176.973 176.117 -0.031 0.000 1.268 375 I CA 0.841 62.127 61.300 -0.023 0.000 1.467 375 I CB -0.106 37.862 38.000 -0.053 0.000 1.087 375 I HN 0.713 nan 8.210 nan 0.000 0.467 376 N N 0.614 119.299 118.700 -0.025 0.000 2.230 376 N HA 0.059 4.815 4.740 0.026 0.000 0.202 376 N C -0.080 175.419 175.510 -0.018 0.000 1.119 376 N CA -0.354 52.681 53.050 -0.025 0.000 0.851 376 N CB 0.210 38.682 38.487 -0.025 0.000 0.990 376 N HN 0.290 nan 8.380 nan 0.000 0.497 377 R N 0.736 121.228 120.500 -0.014 0.000 2.491 377 R HA 0.201 4.556 4.340 0.026 0.000 0.283 377 R C -2.140 174.158 176.300 -0.003 0.000 1.072 377 R CA -1.141 54.952 56.100 -0.012 0.000 1.048 377 R CB 0.331 30.624 30.300 -0.012 0.000 0.983 377 R HN -0.120 nan 8.270 nan 0.000 0.450 378 P HA -0.195 nan 4.420 nan 0.000 0.216 378 P C 1.051 178.357 177.300 0.009 0.000 1.150 378 P CA 2.025 65.126 63.100 0.001 0.000 0.837 378 P CB 0.019 31.718 31.700 -0.002 0.000 0.786 379 A N -0.945 121.885 122.820 0.017 0.000 2.139 379 A HA -0.176 4.159 4.320 0.026 0.000 0.221 379 A C 2.098 179.701 177.584 0.032 0.000 1.159 379 A CA 1.307 53.362 52.037 0.030 0.000 0.662 379 A CB -1.582 17.448 19.000 0.051 0.000 0.796 379 A HN 0.176 nan 8.150 nan 0.000 0.463 380 L N -2.234 119.005 121.223 0.026 0.000 2.179 380 L HA -0.016 4.339 4.340 0.026 0.000 0.208 380 L C 0.799 177.677 176.870 0.014 0.000 1.096 380 L CA 0.638 55.492 54.840 0.023 0.000 0.779 380 L CB -0.032 42.036 42.059 0.016 0.000 0.922 380 L HN 0.246 nan 8.230 nan 0.000 0.443 381 K N 0.772 121.178 120.400 0.009 0.000 3.251 381 K HA -0.132 4.203 4.320 0.026 0.000 0.282 381 K C 0.233 176.834 176.600 0.001 0.000 1.201 381 K CA 0.635 56.926 56.287 0.006 0.000 0.827 381 K CB -1.281 31.225 32.500 0.009 0.000 1.286 381 K HN 0.562 nan 8.250 nan 0.000 0.503 382 E N 0.419 120.617 120.200 -0.004 0.000 2.405 382 E HA 0.559 4.924 4.350 0.026 0.000 0.253 382 E C 0.254 176.847 176.600 -0.011 0.000 1.257 382 E CA -0.104 56.290 56.400 -0.011 0.000 0.960 382 E CB 1.564 31.250 29.700 -0.024 0.000 1.077 382 E HN 0.131 nan 8.360 nan 0.000 0.512 383 S N -1.288 114.402 115.700 -0.015 0.000 2.647 383 S HA 0.474 4.960 4.470 0.026 0.000 0.276 383 S C -1.828 172.767 174.600 -0.007 0.000 1.184 383 S CA -0.477 57.717 58.200 -0.009 0.000 1.025 383 S CB -0.142 63.058 63.200 -0.001 0.000 1.238 383 S HN 0.314 nan 8.310 nan 0.000 0.472 384 L N 1.091 122.318 121.223 0.007 0.000 2.194 384 L HA 0.720 5.075 4.340 0.026 0.000 0.248 384 L C -0.330 176.557 176.870 0.028 0.000 1.071 384 L CA -0.498 54.355 54.840 0.022 0.000 0.901 384 L CB 0.871 42.949 42.059 0.032 0.000 1.497 384 L HN 0.698 nan 8.230 nan 0.000 0.442 385 Q N 0.000 119.824 119.800 0.040 0.000 2.315 385 Q HA 0.000 4.355 4.340 0.026 0.000 0.214 385 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 385 Q CB 0.000 28.766 28.738 0.047 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481