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 3gaf_1_G DATA FIRST_RESID 2 DATA SEQUENCE SYESPFHLND AVAIVTGAAA GIGRAIAGTF AKAGASVVVT DLKSEGAEAV DATA SEQUENCE AAAIRQAGGK AIGLECNVTD EQHREAVIKA ALDQFGKITV LVNNAGGGGP DATA SEQUENCE KPFDMPMSDF EWAFKLNLFS LFRLSQLAAP HMQKAGGGAI LNISSMAGEN DATA SEQUENCE TNVRMASYGS SKAAVNHLTR NIAFDVGPMG IRVNAIAPGA IKTDXXXXXX DATA SEQUENCE TPEIERAMLK HTPLGRLGEA QDIANAALFL CSPAAAWISG QVLTVSGGGV DATA SEQUENCE QE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.350 174.600 -0.416 0.000 1.055 2 S CA 0.000 58.044 58.200 -0.260 0.000 1.107 2 S CB 0.000 63.128 63.200 -0.119 0.000 0.593 3 Y N 0.295 120.581 120.300 -0.023 0.000 2.499 3 Y HA 0.384 4.934 4.550 -0.000 0.000 0.253 3 Y C 1.307 177.198 175.900 -0.014 0.000 1.105 3 Y CA 0.445 58.535 58.100 -0.016 0.000 1.240 3 Y CB 0.023 38.473 38.460 -0.016 0.000 1.289 3 Y HN 0.793 nan 8.280 nan 0.000 0.534 4 E N 1.446 121.703 120.200 0.094 0.000 2.392 4 E HA 0.391 4.741 4.350 -0.000 0.000 0.259 4 E C 0.599 177.245 176.600 0.078 0.000 1.108 4 E CA 0.108 56.529 56.400 0.035 0.000 0.916 4 E CB 0.148 29.802 29.700 -0.078 0.000 0.989 4 E HN 0.274 nan 8.360 nan 0.000 0.432 5 S N 1.534 117.330 115.700 0.160 0.000 2.566 5 S HA 0.153 4.623 4.470 -0.000 0.000 0.280 5 S C -1.361 173.341 174.600 0.170 0.000 1.343 5 S CA -0.155 58.185 58.200 0.234 0.000 1.036 5 S CB 0.928 64.378 63.200 0.417 0.000 0.866 5 S HN 0.522 nan 8.310 nan 0.000 0.526 6 P HA 0.099 nan 4.420 nan 0.000 0.245 6 P C 0.214 177.357 177.300 -0.261 0.000 1.212 6 P CA 0.464 63.458 63.100 -0.177 0.000 0.774 6 P CB -0.253 31.267 31.700 -0.300 0.000 0.999 7 F N -0.772 119.219 119.950 0.068 0.000 2.693 7 F HA 0.139 4.666 4.527 -0.000 0.000 0.303 7 F C 1.497 177.192 175.800 -0.176 0.000 1.143 7 F CA 0.064 58.050 58.000 -0.023 0.000 1.389 7 F CB -0.533 38.449 39.000 -0.030 0.000 1.060 7 F HN 0.018 nan 8.300 nan 0.000 0.535 8 H N -0.135 118.973 119.070 0.064 0.000 2.710 8 H HA 0.483 5.039 4.556 -0.000 0.000 0.361 8 H C 0.090 175.372 175.328 -0.077 0.000 1.175 8 H CA -0.706 55.345 56.048 0.005 0.000 1.206 8 H CB 2.246 32.018 29.762 0.018 0.000 1.750 8 H HN -0.070 nan 8.280 nan 0.000 0.553 9 L N 2.052 123.286 121.223 0.018 0.000 3.141 9 L HA 0.178 4.518 4.340 -0.000 0.000 0.263 9 L C -0.001 176.850 176.870 -0.032 0.000 1.312 9 L CA -0.427 54.366 54.840 -0.078 0.000 1.012 9 L CB -0.285 41.648 42.059 -0.209 0.000 1.408 9 L HN 0.311 nan 8.230 nan 0.000 0.559 10 N N 1.868 120.575 118.700 0.012 0.000 2.468 10 N HA -0.042 4.698 4.740 -0.000 0.000 0.265 10 N C 0.764 176.257 175.510 -0.028 0.000 1.199 10 N CA 0.542 53.588 53.050 -0.007 0.000 0.928 10 N CB 1.113 39.590 38.487 -0.016 0.000 1.059 10 N HN 0.373 nan 8.380 nan 0.000 0.467 11 D N -1.136 119.244 120.400 -0.033 0.000 2.330 11 D HA -0.170 4.470 4.640 -0.000 0.000 0.168 11 D C -0.214 176.055 176.300 -0.051 0.000 0.992 11 D CA 0.863 54.842 54.000 -0.035 0.000 1.025 11 D CB -0.771 40.013 40.800 -0.027 0.000 1.089 11 D HN 0.616 nan 8.370 nan 0.000 0.487 12 A N 0.535 123.315 122.820 -0.065 0.000 2.425 12 A HA 0.498 4.818 4.320 -0.000 0.000 0.242 12 A C 0.278 177.801 177.584 -0.102 0.000 1.077 12 A CA 0.271 52.264 52.037 -0.074 0.000 0.781 12 A CB 1.165 20.112 19.000 -0.089 0.000 1.020 12 A HN 0.209 nan 8.150 nan 0.000 0.494 13 V N 1.036 120.903 119.914 -0.079 0.000 2.483 13 V HA 0.616 4.736 4.120 -0.000 0.000 0.297 13 V C 0.177 176.254 176.094 -0.028 0.000 1.027 13 V CA -0.077 62.156 62.300 -0.113 0.000 0.855 13 V CB 1.241 33.021 31.823 -0.072 0.000 0.995 13 V HN 1.215 nan 8.190 nan 0.000 0.424 14 A N 6.283 129.097 122.820 -0.010 0.000 2.311 14 A HA 0.825 5.145 4.320 -0.000 0.000 0.306 14 A C -0.604 177.018 177.584 0.063 0.000 1.189 14 A CA -0.467 51.623 52.037 0.087 0.000 0.791 14 A CB 0.528 19.681 19.000 0.256 0.000 1.172 14 A HN 0.796 nan 8.150 nan 0.000 0.481 15 I N 2.817 123.422 120.570 0.058 0.000 2.416 15 I HA 0.283 4.453 4.170 -0.000 0.000 0.288 15 I C -0.525 175.598 176.117 0.010 0.000 1.051 15 I CA -0.212 61.112 61.300 0.040 0.000 1.375 15 I CB 1.407 39.431 38.000 0.040 0.000 1.407 15 I HN 0.327 nan 8.210 nan 0.000 0.516 16 V N 4.950 124.854 119.914 -0.017 0.000 2.407 16 V HA 0.354 4.474 4.120 -0.000 0.000 0.291 16 V C 0.342 176.416 176.094 -0.033 0.000 1.018 16 V CA -0.715 61.547 62.300 -0.063 0.000 0.842 16 V CB 1.413 33.155 31.823 -0.135 0.000 0.996 16 V HN 0.843 nan 8.190 nan 0.000 0.426 17 T N 0.534 115.072 114.554 -0.027 0.000 2.902 17 T HA 0.579 4.929 4.350 -0.000 0.000 0.280 17 T C 1.061 175.752 174.700 -0.014 0.000 0.992 17 T CA 0.192 62.288 62.100 -0.007 0.000 1.015 17 T CB 1.437 70.307 68.868 0.004 0.000 1.044 17 T HN 1.913 nan 8.240 nan 0.000 0.520 18 G N 0.330 109.131 108.800 0.002 0.000 2.421 18 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.300 18 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.300 18 G C 0.594 175.488 174.900 -0.009 0.000 0.974 18 G CA 0.114 45.216 45.100 0.002 0.000 1.062 18 G HN 1.541 nan 8.290 nan 0.000 0.514 19 A N -0.884 121.928 122.820 -0.012 0.000 2.460 19 A HA 0.758 5.078 4.320 -0.000 0.000 0.258 19 A C 2.114 179.690 177.584 -0.014 0.000 1.300 19 A CA 1.136 53.158 52.037 -0.026 0.000 0.913 19 A CB 0.012 18.987 19.000 -0.042 0.000 1.031 19 A HN 1.610 nan 8.150 nan 0.000 0.512 20 A N -0.435 122.384 122.820 -0.002 0.000 1.968 20 A HA 0.529 4.849 4.320 -0.000 0.000 0.217 20 A C 1.278 178.862 177.584 -0.000 0.000 1.169 20 A CA 1.433 53.471 52.037 0.003 0.000 0.638 20 A CB -0.190 18.816 19.000 0.010 0.000 0.812 20 A HN 1.273 nan 8.150 nan 0.000 0.446 21 A N -3.461 119.357 122.820 -0.003 0.000 2.569 21 A HA 0.661 4.981 4.320 -0.000 0.000 0.290 21 A C 0.907 178.486 177.584 -0.009 0.000 1.136 21 A CA 0.063 52.098 52.037 -0.004 0.000 0.710 21 A CB -0.028 18.972 19.000 0.000 0.000 1.303 21 A HN 2.020 nan 8.150 nan 0.000 0.413 22 G N -0.188 108.608 108.800 -0.007 0.000 2.582 22 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.288 22 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.288 22 G C 1.029 175.919 174.900 -0.016 0.000 1.247 22 G CA 0.670 45.765 45.100 -0.008 0.000 0.972 22 G HN 1.327 nan 8.290 nan 0.000 0.557 23 I N 1.322 121.882 120.570 -0.017 0.000 2.113 23 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 23 I C 3.163 179.248 176.117 -0.053 0.000 1.057 23 I CA 2.498 63.782 61.300 -0.026 0.000 1.314 23 I CB -0.832 37.157 38.000 -0.018 0.000 1.022 23 I HN 0.721 nan 8.210 nan 0.000 0.408 24 G N 0.131 108.899 108.800 -0.053 0.000 2.440 24 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.218 24 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.218 24 G C 1.757 176.607 174.900 -0.083 0.000 1.154 24 G CA 1.031 46.085 45.100 -0.076 0.000 0.767 24 G HN 0.341 nan 8.290 nan 0.000 0.552 25 R N 0.500 120.970 120.500 -0.050 0.000 2.066 25 R HA 0.091 4.431 4.340 -0.000 0.000 0.232 25 R C 2.889 179.163 176.300 -0.043 0.000 1.131 25 R CA 1.401 57.477 56.100 -0.039 0.000 0.955 25 R CB -0.421 29.868 30.300 -0.018 0.000 0.851 25 R HN 0.267 nan 8.270 nan 0.000 0.432 26 A N 1.228 124.025 122.820 -0.038 0.000 1.908 26 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 26 A C 2.156 179.707 177.584 -0.054 0.000 1.181 26 A CA 1.485 53.506 52.037 -0.027 0.000 0.627 26 A CB -0.534 18.458 19.000 -0.013 0.000 0.818 26 A HN 0.380 nan 8.150 nan 0.000 0.445 27 I N -0.342 120.148 120.570 -0.132 0.000 2.142 27 I HA -0.310 3.860 4.170 -0.000 0.000 0.240 27 I C 3.028 178.926 176.117 -0.366 0.000 1.078 27 I CA 1.101 62.208 61.300 -0.322 0.000 1.343 27 I CB -0.431 37.291 38.000 -0.464 0.000 1.046 27 I HN 0.376 nan 8.210 nan 0.000 0.405 28 A N 0.984 123.663 122.820 -0.234 0.000 1.873 28 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 28 A C 2.442 180.021 177.584 -0.009 0.000 1.193 28 A CA 2.260 54.226 52.037 -0.119 0.000 0.629 28 A CB -1.621 17.336 19.000 -0.071 0.000 0.826 28 A HN 0.478 nan 8.150 nan 0.000 0.447 29 G N -1.344 107.457 108.800 0.001 0.000 2.446 29 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 29 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 29 G C 1.596 176.542 174.900 0.077 0.000 1.168 29 G CA 1.754 46.876 45.100 0.036 0.000 0.771 29 G HN 0.452 nan 8.290 nan 0.000 0.551 30 T N 1.322 115.934 114.554 0.097 0.000 2.652 30 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 30 T C 2.074 176.945 174.700 0.285 0.000 1.039 30 T CA 1.209 63.410 62.100 0.169 0.000 1.153 30 T CB -0.344 68.637 68.868 0.188 0.000 0.863 30 T HN 0.138 nan 8.240 nan 0.000 0.428 31 F N 1.778 121.729 119.950 0.001 0.000 2.161 31 F HA 0.040 4.567 4.527 -0.000 0.000 0.300 31 F C 2.657 178.452 175.800 -0.010 0.000 1.089 31 F CA 0.147 58.143 58.000 -0.006 0.000 1.282 31 F CB -1.350 37.641 39.000 -0.014 0.000 1.010 31 F HN 0.156 nan 8.300 nan 0.000 0.485 32 A N 0.277 123.207 122.820 0.182 0.000 1.877 32 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 32 A C 2.421 180.049 177.584 0.073 0.000 1.186 32 A CA 2.743 54.832 52.037 0.087 0.000 0.620 32 A CB -1.248 17.790 19.000 0.064 0.000 0.822 32 A HN 0.312 nan 8.150 nan 0.000 0.443 33 K N -0.607 119.842 120.400 0.082 0.000 2.209 33 K HA 0.257 4.577 4.320 -0.000 0.000 0.204 33 K C 2.001 178.655 176.600 0.091 0.000 1.048 33 K CA 1.775 58.107 56.287 0.075 0.000 0.940 33 K CB -1.179 31.360 32.500 0.066 0.000 0.729 33 K HN 0.997 nan 8.250 nan 0.000 0.451 34 A N -0.865 122.002 122.820 0.078 0.000 2.238 34 A HA 0.472 4.792 4.320 -0.000 0.000 0.208 34 A C 1.842 179.502 177.584 0.126 0.000 1.177 34 A CA 1.063 53.151 52.037 0.085 0.000 0.804 34 A CB -0.477 18.491 19.000 -0.052 0.000 0.823 34 A HN 1.541 nan 8.150 nan 0.000 0.482 35 G N -2.388 106.457 108.800 0.075 0.000 2.168 35 G HA2 0.172 4.132 3.960 -0.000 0.000 0.197 35 G HA3 0.172 4.132 3.960 -0.000 0.000 0.197 35 G C 0.315 175.207 174.900 -0.014 0.000 0.997 35 G CA 0.054 45.177 45.100 0.040 0.000 0.658 35 G HN 1.462 nan 8.290 nan 0.000 0.513 36 A N 0.234 123.039 122.820 -0.024 0.000 2.340 36 A HA 0.771 5.091 4.320 -0.000 0.000 0.268 36 A C 0.705 178.213 177.584 -0.127 0.000 1.100 36 A CA 0.561 52.557 52.037 -0.068 0.000 0.803 36 A CB 0.706 19.694 19.000 -0.021 0.000 1.043 36 A HN 0.983 nan 8.150 nan 0.000 0.488 37 S N 0.581 116.105 115.700 -0.292 0.000 2.465 37 S HA 0.431 4.901 4.470 -0.000 0.000 0.279 37 S C -0.191 174.106 174.600 -0.505 0.000 1.201 37 S CA -0.444 57.395 58.200 -0.602 0.000 1.053 37 S CB 0.725 63.118 63.200 -1.345 0.000 0.953 37 S HN 0.525 nan 8.310 nan 0.000 0.488 38 V N 4.236 123.991 119.914 -0.264 0.000 2.398 38 V HA 0.326 4.446 4.120 -0.000 0.000 0.286 38 V C -0.056 176.074 176.094 0.059 0.000 1.026 38 V CA -0.822 61.441 62.300 -0.061 0.000 0.868 38 V CB 1.627 33.458 31.823 0.013 0.000 0.982 38 V HN 0.628 nan 8.190 nan 0.000 0.443 39 V N 6.015 125.985 119.914 0.094 0.000 2.339 39 V HA 0.194 4.314 4.120 -0.000 0.000 0.261 39 V C 0.202 176.335 176.094 0.065 0.000 1.058 39 V CA -0.304 62.075 62.300 0.131 0.000 0.897 39 V CB 1.260 33.166 31.823 0.139 0.000 1.052 39 V HN 0.655 nan 8.190 nan 0.000 0.480 40 V N 5.463 125.411 119.914 0.058 0.000 2.488 40 V HA 0.422 4.542 4.120 -0.000 0.000 0.277 40 V C 0.677 176.790 176.094 0.031 0.000 1.046 40 V CA -0.027 62.290 62.300 0.029 0.000 0.986 40 V CB 1.351 33.188 31.823 0.024 0.000 0.989 40 V HN 0.989 nan 8.190 nan 0.000 0.475 41 T N 1.187 115.754 114.554 0.022 0.000 2.924 41 T HA 0.786 5.135 4.350 -0.000 0.000 0.291 41 T C -0.999 173.718 174.700 0.028 0.000 1.045 41 T CA -0.657 61.462 62.100 0.031 0.000 1.015 41 T CB 2.406 71.298 68.868 0.039 0.000 1.103 41 T HN 0.680 nan 8.240 nan 0.000 0.496 42 D N 0.161 120.585 120.400 0.041 0.000 2.639 42 D HA 0.282 4.922 4.640 -0.000 0.000 0.271 42 D C 0.708 177.045 176.300 0.061 0.000 1.254 42 D CA -0.789 53.236 54.000 0.041 0.000 0.810 42 D CB 1.494 42.312 40.800 0.030 0.000 1.351 42 D HN 0.486 nan 8.370 nan 0.000 0.427 43 L N 0.191 121.449 121.223 0.058 0.000 2.141 43 L HA 0.123 4.463 4.340 -0.000 0.000 0.209 43 L C 0.474 177.383 176.870 0.065 0.000 1.094 43 L CA 1.314 56.195 54.840 0.068 0.000 0.763 43 L CB -0.495 41.599 42.059 0.059 0.000 0.908 43 L HN 0.498 nan 8.230 nan 0.000 0.437 44 K N -0.934 119.496 120.400 0.049 0.000 2.274 44 K HA 0.332 4.652 4.320 -0.000 0.000 0.262 44 K C 0.901 177.524 176.600 0.037 0.000 0.961 44 K CA 0.158 56.470 56.287 0.042 0.000 0.833 44 K CB 1.069 33.588 32.500 0.031 0.000 1.102 44 K HN 0.253 nan 8.250 nan 0.000 0.436 45 S N 0.159 115.881 115.700 0.037 0.000 2.453 45 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 45 S C 2.010 176.623 174.600 0.022 0.000 1.005 45 S CA 1.528 59.745 58.200 0.029 0.000 0.949 45 S CB -0.116 63.099 63.200 0.024 0.000 0.774 45 S HN 1.000 nan 8.310 nan 0.000 0.510 46 E N 1.865 122.077 120.200 0.020 0.000 2.031 46 E HA 0.048 4.397 4.350 -0.000 0.000 0.193 46 E C 2.260 178.870 176.600 0.016 0.000 0.994 46 E CA 1.420 57.830 56.400 0.016 0.000 0.800 46 E CB -1.941 27.768 29.700 0.015 0.000 0.752 46 E HN 0.704 nan 8.360 nan 0.000 0.447 47 G N 0.477 109.287 108.800 0.017 0.000 2.440 47 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.218 47 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.218 47 G C 2.054 176.963 174.900 0.016 0.000 1.154 47 G CA 2.224 47.333 45.100 0.015 0.000 0.767 47 G HN 0.938 nan 8.290 nan 0.000 0.552 48 A N 0.807 123.639 122.820 0.019 0.000 1.877 48 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 48 A C 2.209 179.806 177.584 0.022 0.000 1.186 48 A CA 2.288 54.338 52.037 0.021 0.000 0.620 48 A CB -0.437 18.579 19.000 0.025 0.000 0.822 48 A HN 0.410 nan 8.150 nan 0.000 0.443 49 E N 0.481 120.693 120.200 0.020 0.000 2.072 49 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 49 E C 1.981 178.593 176.600 0.020 0.000 0.985 49 E CA 1.651 58.063 56.400 0.020 0.000 0.801 49 E CB -0.606 29.104 29.700 0.016 0.000 0.750 49 E HN 0.430 nan 8.360 nan 0.000 0.452 50 A N 0.343 123.174 122.820 0.017 0.000 1.892 50 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 50 A C 2.553 180.148 177.584 0.017 0.000 1.188 50 A CA 2.021 54.068 52.037 0.016 0.000 0.631 50 A CB -0.978 18.030 19.000 0.013 0.000 0.822 50 A HN 0.211 nan 8.150 nan 0.000 0.447 51 V N -0.315 119.609 119.914 0.017 0.000 2.307 51 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 51 V C 3.067 179.176 176.094 0.024 0.000 1.045 51 V CA 1.937 64.246 62.300 0.016 0.000 1.024 51 V CB -1.290 30.538 31.823 0.010 0.000 0.651 51 V HN 0.641 nan 8.190 nan 0.000 0.449 52 A N 0.027 122.865 122.820 0.030 0.000 1.908 52 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 52 A C 2.414 180.023 177.584 0.042 0.000 1.181 52 A CA 2.274 54.337 52.037 0.044 0.000 0.627 52 A CB -0.782 18.248 19.000 0.051 0.000 0.818 52 A HN 0.580 nan 8.150 nan 0.000 0.445 53 A N -0.243 122.596 122.820 0.033 0.000 1.898 53 A HA 0.197 4.517 4.320 -0.000 0.000 0.216 53 A C 2.507 180.108 177.584 0.028 0.000 1.181 53 A CA 1.993 54.047 52.037 0.029 0.000 0.620 53 A CB -1.031 17.982 19.000 0.022 0.000 0.819 53 A HN 1.098 nan 8.150 nan 0.000 0.442 54 A N -0.238 122.597 122.820 0.025 0.000 1.972 54 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 54 A C 2.101 179.702 177.584 0.028 0.000 1.169 54 A CA 1.495 53.546 52.037 0.024 0.000 0.635 54 A CB -0.570 18.442 19.000 0.020 0.000 0.810 54 A HN 0.510 nan 8.150 nan 0.000 0.446 55 I N -1.117 119.473 120.570 0.033 0.000 2.202 55 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 55 I C 2.782 178.925 176.117 0.043 0.000 1.091 55 I CA 1.237 62.560 61.300 0.039 0.000 1.368 55 I CB -0.326 37.700 38.000 0.043 0.000 1.058 55 I HN 0.282 nan 8.210 nan 0.000 0.410 56 R N 0.372 120.901 120.500 0.048 0.000 2.096 56 R HA -0.233 4.107 4.340 -0.000 0.000 0.240 56 R C 2.318 178.641 176.300 0.038 0.000 1.139 56 R CA 1.610 57.739 56.100 0.049 0.000 0.952 56 R CB -0.407 29.923 30.300 0.050 0.000 0.854 56 R HN 0.492 nan 8.270 nan 0.000 0.436 57 Q N -0.362 119.457 119.800 0.032 0.000 2.135 57 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 57 Q C 1.931 177.947 176.000 0.027 0.000 0.981 57 Q CA 1.569 57.388 55.803 0.026 0.000 0.856 57 Q CB -0.067 28.684 28.738 0.023 0.000 0.902 57 Q HN 0.370 nan 8.270 nan 0.000 0.425 58 A N -0.670 122.168 122.820 0.029 0.000 2.206 58 A HA 0.201 4.521 4.320 -0.000 0.000 0.211 58 A C 1.502 179.104 177.584 0.031 0.000 1.158 58 A CA 1.120 53.175 52.037 0.029 0.000 0.761 58 A CB -0.048 18.971 19.000 0.031 0.000 0.801 58 A HN 0.508 nan 8.150 nan 0.000 0.473 59 G N -2.565 106.255 108.800 0.033 0.000 2.284 59 G HA2 0.009 3.969 3.960 -0.000 0.000 0.201 59 G HA3 0.009 3.969 3.960 -0.000 0.000 0.201 59 G C 0.761 175.684 174.900 0.038 0.000 0.998 59 G CA 0.109 45.229 45.100 0.033 0.000 0.651 59 G HN 1.265 nan 8.290 nan 0.000 0.489 60 G N -0.172 108.652 108.800 0.041 0.000 2.543 60 G HA2 0.576 4.536 3.960 -0.000 0.000 0.290 60 G HA3 0.576 4.536 3.960 -0.000 0.000 0.290 60 G C -0.333 174.601 174.900 0.057 0.000 1.310 60 G CA -0.437 44.688 45.100 0.042 0.000 1.025 60 G HN 0.398 nan 8.290 nan 0.000 0.502 61 K N -0.176 120.257 120.400 0.055 0.000 2.450 61 K HA 0.639 4.959 4.320 -0.000 0.000 0.257 61 K C -0.658 176.029 176.600 0.145 0.000 0.953 61 K CA -0.341 56.020 56.287 0.125 0.000 0.844 61 K CB 2.084 34.684 32.500 0.166 0.000 1.103 61 K HN 0.616 nan 8.250 nan 0.000 0.429 62 A N 3.193 126.150 122.820 0.227 0.000 2.587 62 A HA 0.809 5.129 4.320 -0.000 0.000 0.293 62 A C -1.106 176.621 177.584 0.238 0.000 1.087 62 A CA -0.911 51.264 52.037 0.231 0.000 0.692 62 A CB 1.061 20.128 19.000 0.112 0.000 1.291 62 A HN 0.818 nan 8.150 nan 0.000 0.407 63 I N -1.410 119.295 120.570 0.226 0.000 2.934 63 I HA 0.947 5.117 4.170 -0.000 0.000 0.306 63 I C -0.000 176.168 176.117 0.086 0.000 1.110 63 I CA -1.065 60.304 61.300 0.115 0.000 1.019 63 I CB 2.531 40.566 38.000 0.059 0.000 1.227 63 I HN 0.776 nan 8.210 nan 0.000 0.434 64 G N 4.972 113.801 108.800 0.049 0.000 2.590 64 G HA2 0.735 4.695 3.960 -0.000 0.000 0.310 64 G HA3 0.735 4.695 3.960 -0.000 0.000 0.310 64 G C -1.317 173.598 174.900 0.024 0.000 1.347 64 G CA -0.680 44.443 45.100 0.037 0.000 0.963 64 G HN 0.614 nan 8.290 nan 0.000 0.494 65 L N 0.606 121.844 121.223 0.025 0.000 2.393 65 L HA 0.512 4.852 4.340 -0.000 0.000 0.260 65 L C -0.053 176.834 176.870 0.028 0.000 1.002 65 L CA -1.014 53.836 54.840 0.017 0.000 0.818 65 L CB 2.888 44.954 42.059 0.011 0.000 1.369 65 L HN 0.550 nan 8.230 nan 0.000 0.412 66 E N 0.900 121.114 120.200 0.024 0.000 2.338 66 E HA 0.315 4.665 4.350 -0.000 0.000 0.272 66 E C -1.603 175.058 176.600 0.103 0.000 1.029 66 E CA -0.204 56.233 56.400 0.061 0.000 0.872 66 E CB 1.524 31.260 29.700 0.060 0.000 1.015 66 E HN 0.593 nan 8.360 nan 0.000 0.417 67 C N 5.547 124.955 119.300 0.179 0.000 2.817 67 C HA 0.262 4.722 4.460 -0.000 0.000 0.385 67 C C -1.013 174.096 174.990 0.198 0.000 1.050 67 C CA -0.930 58.243 59.018 0.259 0.000 1.245 67 C CB 0.690 28.512 27.740 0.136 0.000 1.706 67 C HN 0.798 nan 8.230 nan 0.000 0.488 68 N N 3.428 122.227 118.700 0.165 0.000 2.469 68 N HA 0.136 4.876 4.740 -0.000 0.000 0.239 68 N C 1.189 176.709 175.510 0.017 0.000 1.053 68 N CA 0.076 53.112 53.050 -0.022 0.000 0.937 68 N CB 1.535 39.871 38.487 -0.252 0.000 1.163 68 N HN 0.806 nan 8.380 nan 0.000 0.509 69 V N 1.709 121.651 119.914 0.047 0.000 3.026 69 V HA -0.139 3.981 4.120 -0.000 0.000 0.265 69 V C 1.884 178.001 176.094 0.038 0.000 1.121 69 V CA 2.053 64.380 62.300 0.045 0.000 1.142 69 V CB -1.566 30.272 31.823 0.024 0.000 0.730 69 V HN 0.722 nan 8.190 nan 0.000 0.503 70 T N -3.265 111.310 114.554 0.034 0.000 3.100 70 T HA 0.035 4.385 4.350 -0.000 0.000 0.253 70 T C 0.682 175.425 174.700 0.071 0.000 1.118 70 T CA 0.479 62.614 62.100 0.057 0.000 1.058 70 T CB -0.333 68.591 68.868 0.094 0.000 0.953 70 T HN 0.619 nan 8.240 nan 0.000 0.515 71 D N 1.110 121.524 120.400 0.024 0.000 2.317 71 D HA 0.167 4.807 4.640 -0.000 0.000 0.234 71 D C 0.865 177.221 176.300 0.093 0.000 1.112 71 D CA -0.154 53.855 54.000 0.015 0.000 0.840 71 D CB 1.874 42.563 40.800 -0.184 0.000 1.078 71 D HN 0.106 nan 8.370 nan 0.000 0.486 72 E N 2.899 123.155 120.200 0.094 0.000 2.070 72 E HA -0.268 4.082 4.350 -0.000 0.000 0.197 72 E C 1.417 178.081 176.600 0.106 0.000 1.004 72 E CA 1.875 58.330 56.400 0.091 0.000 0.805 72 E CB 0.203 29.948 29.700 0.074 0.000 0.744 72 E HN 0.451 nan 8.360 nan 0.000 0.451 73 Q N -0.964 118.915 119.800 0.132 0.000 2.172 73 Q HA -0.029 4.311 4.340 -0.000 0.000 0.200 73 Q C 2.044 178.126 176.000 0.136 0.000 0.964 73 Q CA 1.342 57.217 55.803 0.121 0.000 0.855 73 Q CB -0.212 28.596 28.738 0.115 0.000 0.918 73 Q HN 0.551 nan 8.270 nan 0.000 0.444 74 H N -0.224 118.867 119.070 0.034 0.000 2.321 74 H HA -0.012 4.544 4.556 -0.000 0.000 0.300 74 H C 1.982 177.328 175.328 0.029 0.000 1.087 74 H CA 1.212 57.280 56.048 0.032 0.000 1.319 74 H CB 0.263 30.049 29.762 0.040 0.000 1.379 74 H HN 0.180 nan 8.280 nan 0.000 0.501 75 R N 0.868 121.465 120.500 0.162 0.000 2.083 75 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 75 R C 2.287 178.624 176.300 0.060 0.000 1.137 75 R CA 1.511 57.667 56.100 0.093 0.000 0.951 75 R CB -0.180 30.166 30.300 0.075 0.000 0.851 75 R HN 0.513 nan 8.270 nan 0.000 0.434 76 E N 0.215 120.449 120.200 0.057 0.000 2.153 76 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 76 E C 1.993 178.604 176.600 0.018 0.000 0.988 76 E CA 1.006 57.429 56.400 0.039 0.000 0.811 76 E CB -0.069 29.654 29.700 0.039 0.000 0.746 76 E HN 0.373 nan 8.360 nan 0.000 0.466 77 A N 0.863 123.687 122.820 0.008 0.000 1.902 77 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 77 A C 2.477 180.049 177.584 -0.021 0.000 1.181 77 A CA 1.048 53.071 52.037 -0.024 0.000 0.623 77 A CB -0.558 18.400 19.000 -0.071 0.000 0.818 77 A HN 0.107 nan 8.150 nan 0.000 0.443 78 V N 0.693 120.606 119.914 -0.002 0.000 2.261 78 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 78 V C 2.458 178.552 176.094 0.000 0.000 1.047 78 V CA 1.783 64.088 62.300 0.007 0.000 1.015 78 V CB -0.670 31.170 31.823 0.028 0.000 0.642 78 V HN 0.512 nan 8.190 nan 0.000 0.446 79 I N 0.828 121.398 120.570 -0.000 0.000 2.151 79 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 79 I C 2.869 178.940 176.117 -0.077 0.000 1.080 79 I CA 2.598 63.881 61.300 -0.028 0.000 1.339 79 I CB -1.690 36.316 38.000 0.010 0.000 1.039 79 I HN 0.455 nan 8.210 nan 0.000 0.409 80 K N 0.959 121.329 120.400 -0.049 0.000 2.026 80 K HA -0.013 4.307 4.320 -0.000 0.000 0.208 80 K C 2.357 178.921 176.600 -0.060 0.000 1.048 80 K CA 1.611 57.863 56.287 -0.058 0.000 0.929 80 K CB -1.255 31.224 32.500 -0.034 0.000 0.713 80 K HN 0.457 nan 8.250 nan 0.000 0.439 81 A N 1.092 123.884 122.820 -0.045 0.000 1.902 81 A HA 0.226 4.546 4.320 -0.000 0.000 0.217 81 A C 2.796 180.354 177.584 -0.044 0.000 1.181 81 A CA 2.182 54.190 52.037 -0.049 0.000 0.623 81 A CB -0.899 18.080 19.000 -0.035 0.000 0.818 81 A HN 0.917 nan 8.150 nan 0.000 0.443 82 A N -0.123 122.695 122.820 -0.003 0.000 1.865 82 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 82 A C 2.183 179.791 177.584 0.041 0.000 1.191 82 A CA 1.699 53.779 52.037 0.070 0.000 0.623 82 A CB -0.696 18.341 19.000 0.062 0.000 0.826 82 A HN 0.483 nan 8.150 nan 0.000 0.444 83 L N -0.622 120.573 121.223 -0.047 0.000 2.056 83 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 83 L C 2.185 179.021 176.870 -0.057 0.000 1.078 83 L CA 1.357 56.158 54.840 -0.066 0.000 0.749 83 L CB -0.743 41.222 42.059 -0.157 0.000 0.901 83 L HN 0.256 nan 8.230 nan 0.000 0.433 84 D N -0.278 120.075 120.400 -0.078 0.000 2.116 84 D HA -0.245 4.395 4.640 -0.000 0.000 0.193 84 D C 2.171 178.388 176.300 -0.139 0.000 0.998 84 D CA 1.351 55.298 54.000 -0.089 0.000 0.836 84 D CB -0.103 40.645 40.800 -0.086 0.000 0.951 84 D HN 0.242 nan 8.370 nan 0.000 0.449 85 Q N -0.807 118.858 119.800 -0.225 0.000 2.020 85 Q HA -0.038 4.302 4.340 -0.000 0.000 0.198 85 Q C 1.312 176.998 176.000 -0.522 0.000 0.974 85 Q CA 1.412 56.926 55.803 -0.482 0.000 0.829 85 Q CB -0.158 28.112 28.738 -0.781 0.000 0.894 85 Q HN 0.284 nan 8.270 nan 0.000 0.433 86 F N -2.148 117.791 119.950 -0.017 0.000 2.706 86 F HA 0.434 4.960 4.527 -0.000 0.000 0.308 86 F C 1.432 177.223 175.800 -0.015 0.000 1.095 86 F CA 0.341 58.334 58.000 -0.011 0.000 1.244 86 F CB 0.947 39.944 39.000 -0.005 0.000 1.063 86 F HN 0.244 nan 8.300 nan 0.000 0.582 87 G N 1.122 109.986 108.800 0.107 0.000 2.199 87 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 87 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 87 G C 0.283 175.212 174.900 0.049 0.000 0.982 87 G CA 0.527 45.660 45.100 0.056 0.000 0.632 87 G HN 0.548 nan 8.290 nan 0.000 0.529 88 K N -1.348 119.093 120.400 0.069 0.000 2.617 88 K HA 0.780 5.100 4.320 -0.000 0.000 0.293 88 K C -1.395 175.231 176.600 0.043 0.000 1.034 88 K CA -1.277 55.036 56.287 0.044 0.000 0.884 88 K CB 1.176 33.705 32.500 0.047 0.000 1.541 88 K HN 0.291 nan 8.250 nan 0.000 0.409 89 I N 1.556 122.149 120.570 0.038 0.000 2.468 89 I HA 0.253 4.423 4.170 -0.000 0.000 0.285 89 I C 0.153 176.296 176.117 0.044 0.000 1.039 89 I CA -0.629 60.695 61.300 0.040 0.000 1.074 89 I CB 2.370 40.394 38.000 0.040 0.000 1.228 89 I HN 1.028 nan 8.210 nan 0.000 0.436 90 T N 1.479 116.048 114.554 0.025 0.000 2.958 90 T HA 0.331 4.681 4.350 -0.000 0.000 0.256 90 T C 0.231 174.938 174.700 0.012 0.000 0.983 90 T CA -0.040 62.067 62.100 0.012 0.000 0.924 90 T CB 0.457 69.320 68.868 -0.009 0.000 1.136 90 T HN 0.213 nan 8.240 nan 0.000 0.506 91 V N 2.008 121.941 119.914 0.033 0.000 2.623 91 V HA 0.698 4.818 4.120 -0.000 0.000 0.304 91 V C -1.549 174.595 176.094 0.083 0.000 1.054 91 V CA -1.022 61.317 62.300 0.064 0.000 0.882 91 V CB 2.042 33.925 31.823 0.100 0.000 1.002 91 V HN 0.437 nan 8.190 nan 0.000 0.424 92 L N 6.416 127.684 121.223 0.075 0.000 2.343 92 L HA 0.714 5.054 4.340 -0.000 0.000 0.278 92 L C -0.745 176.160 176.870 0.058 0.000 0.996 92 L CA -0.101 54.774 54.840 0.058 0.000 0.831 92 L CB 1.830 43.910 42.059 0.036 0.000 1.232 92 L HN 0.435 nan 8.230 nan 0.000 0.413 93 V N 5.234 125.169 119.914 0.036 0.000 2.333 93 V HA 0.406 4.526 4.120 -0.000 0.000 0.274 93 V C -0.029 176.054 176.094 -0.018 0.000 1.028 93 V CA -0.646 61.651 62.300 -0.005 0.000 0.851 93 V CB 0.982 32.743 31.823 -0.103 0.000 1.000 93 V HN 0.693 nan 8.190 nan 0.000 0.456 94 N N 4.288 122.984 118.700 -0.007 0.000 2.663 94 N HA 0.090 4.830 4.740 -0.000 0.000 0.250 94 N C 0.773 176.270 175.510 -0.022 0.000 1.129 94 N CA 0.065 53.110 53.050 -0.009 0.000 0.995 94 N CB 0.627 39.115 38.487 0.002 0.000 1.324 94 N HN 0.735 nan 8.380 nan 0.000 0.512 95 N N 0.937 119.619 118.700 -0.030 0.000 2.368 95 N HA 0.051 4.791 4.740 -0.000 0.000 0.178 95 N C 0.169 175.663 175.510 -0.026 0.000 1.076 95 N CA -0.203 52.827 53.050 -0.034 0.000 0.889 95 N CB 0.375 38.831 38.487 -0.052 0.000 1.040 95 N HN 0.358 nan 8.380 nan 0.000 0.463 96 A N -0.363 122.445 122.820 -0.021 0.000 2.498 96 A HA 0.577 4.897 4.320 -0.000 0.000 0.239 96 A C 0.755 178.317 177.584 -0.036 0.000 1.068 96 A CA 0.624 52.651 52.037 -0.017 0.000 0.766 96 A CB -0.309 18.688 19.000 -0.006 0.000 1.003 96 A HN 0.504 nan 8.150 nan 0.000 0.497 97 G N -0.516 108.265 108.800 -0.033 0.000 2.325 97 G HA2 0.731 4.691 3.960 -0.000 0.000 0.295 97 G HA3 0.731 4.691 3.960 -0.000 0.000 0.295 97 G C -0.393 174.499 174.900 -0.012 0.000 1.274 97 G CA 0.249 45.312 45.100 -0.063 0.000 0.857 97 G HN 2.310 nan 8.290 nan 0.000 0.499 98 G N -2.503 106.301 108.800 0.007 0.000 2.313 98 G HA2 0.818 4.778 3.960 -0.000 0.000 0.296 98 G HA3 0.818 4.778 3.960 -0.000 0.000 0.296 98 G C 0.015 174.974 174.900 0.098 0.000 1.356 98 G CA 1.284 46.423 45.100 0.066 0.000 0.833 98 G HN 2.797 nan 8.290 nan 0.000 0.552 99 G N -2.177 106.643 108.800 0.033 0.000 2.371 99 G HA2 0.674 4.634 3.960 -0.000 0.000 0.663 99 G HA3 0.674 4.634 3.960 -0.000 0.000 0.663 99 G C 0.163 174.823 174.900 -0.399 0.000 1.311 99 G CA 0.938 46.026 45.100 -0.020 0.000 0.985 99 G HN 2.754 nan 8.290 nan 0.000 0.566 100 G N -1.354 107.209 108.800 -0.395 0.000 2.341 100 G HA2 0.765 4.725 3.960 -0.000 0.000 0.299 100 G HA3 0.765 4.725 3.960 -0.000 0.000 0.299 100 G C -3.373 171.402 174.900 -0.210 0.000 1.274 100 G CA 0.117 44.901 45.100 -0.527 0.000 0.853 100 G HN 0.836 nan 8.290 nan 0.000 0.493 101 P HA 0.364 nan 4.420 nan 0.000 0.261 101 P C -0.667 176.638 177.300 0.009 0.000 1.183 101 P CA 0.531 63.615 63.100 -0.027 0.000 0.761 101 P CB 0.654 32.340 31.700 -0.024 0.000 0.785 102 K N 4.125 124.559 120.400 0.058 0.000 2.469 102 K HA 0.548 4.868 4.320 -0.000 0.000 0.254 102 K C -2.656 174.006 176.600 0.104 0.000 0.939 102 K CA -2.270 54.063 56.287 0.078 0.000 0.812 102 K CB 1.443 34.006 32.500 0.105 0.000 1.301 102 K HN 0.175 nan 8.250 nan 0.000 0.433 103 P HA 0.093 nan 4.420 nan 0.000 0.276 103 P C 0.389 177.787 177.300 0.163 0.000 1.244 103 P CA -0.432 62.741 63.100 0.122 0.000 0.801 103 P CB 0.494 32.248 31.700 0.090 0.000 1.006 104 F N 2.511 122.493 119.950 0.053 0.000 2.120 104 F HA -0.242 4.285 4.527 -0.000 0.000 0.300 104 F C 1.457 177.279 175.800 0.037 0.000 1.095 104 F CA 2.426 60.456 58.000 0.050 0.000 1.249 104 F CB -0.767 38.252 39.000 0.032 0.000 0.995 104 F HN 0.267 nan 8.300 nan 0.000 0.480 105 D N 0.885 121.265 120.400 -0.033 0.000 2.371 105 D HA -0.130 4.510 4.640 -0.000 0.000 0.234 105 D C 0.933 177.164 176.300 -0.116 0.000 1.049 105 D CA 0.367 54.285 54.000 -0.136 0.000 0.907 105 D CB -1.590 39.214 40.800 0.006 0.000 0.891 105 D HN 0.533 nan 8.370 nan 0.000 0.531 106 M N -0.921 118.631 119.600 -0.078 0.000 2.235 106 M HA 0.169 4.649 4.480 -0.000 0.000 0.316 106 M C -2.149 174.139 176.300 -0.020 0.000 1.035 106 M CA -0.806 54.489 55.300 -0.008 0.000 1.084 106 M CB -0.261 32.376 32.600 0.062 0.000 1.529 106 M HN -0.316 nan 8.290 nan 0.000 0.440 107 P HA 0.039 nan 4.420 nan 0.000 0.267 107 P C 0.007 177.334 177.300 0.045 0.000 1.200 107 P CA -0.010 63.097 63.100 0.012 0.000 0.772 107 P CB 0.459 32.171 31.700 0.020 0.000 0.855 108 M N 2.377 121.993 119.600 0.028 0.000 2.557 108 M HA -0.110 4.370 4.480 -0.000 0.000 0.259 108 M C 1.607 177.986 176.300 0.132 0.000 1.086 108 M CA 1.309 56.648 55.300 0.065 0.000 1.096 108 M CB -0.714 31.891 32.600 0.008 0.000 1.424 108 M HN 0.392 nan 8.290 nan 0.000 0.488 109 S N -1.446 114.316 115.700 0.103 0.000 2.436 109 S HA -0.075 4.395 4.470 -0.000 0.000 0.228 109 S C 1.526 176.233 174.600 0.179 0.000 1.014 109 S CA 1.078 59.350 58.200 0.119 0.000 0.950 109 S CB -0.354 62.879 63.200 0.056 0.000 0.784 109 S HN 0.415 nan 8.310 nan 0.000 0.504 110 D N 0.846 121.350 120.400 0.174 0.000 2.137 110 D HA 0.082 4.722 4.640 -0.000 0.000 0.202 110 D C 1.466 177.935 176.300 0.282 0.000 0.970 110 D CA 0.663 54.792 54.000 0.215 0.000 0.837 110 D CB -0.526 40.366 40.800 0.154 0.000 0.981 110 D HN 0.439 nan 8.370 nan 0.000 0.475 111 F N 1.948 121.981 119.950 0.138 0.000 2.102 111 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 111 F C 2.087 178.026 175.800 0.231 0.000 1.105 111 F CA 1.485 59.583 58.000 0.164 0.000 1.239 111 F CB 0.049 39.102 39.000 0.089 0.000 0.991 111 F HN -0.084 nan 8.300 nan 0.000 0.474 112 E N -0.626 119.777 120.200 0.338 0.000 2.204 112 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 112 E C 2.066 178.757 176.600 0.152 0.000 0.989 112 E CA 1.029 57.561 56.400 0.220 0.000 0.824 112 E CB -0.639 29.193 29.700 0.221 0.000 0.756 112 E HN 0.699 nan 8.360 nan 0.000 0.477 113 W N 1.632 122.939 121.300 0.012 0.000 2.355 113 W HA -0.183 4.477 4.660 -0.000 0.000 0.309 113 W C 2.202 178.655 176.519 -0.111 0.000 1.206 113 W CA 1.433 58.757 57.345 -0.037 0.000 1.284 113 W CB -0.112 29.340 29.460 -0.014 0.000 1.145 113 W HN 0.079 nan 8.180 nan 0.000 0.502 114 A N 0.491 123.149 122.820 -0.270 0.000 1.917 114 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 114 A C 1.810 178.966 177.584 -0.713 0.000 1.182 114 A CA 1.997 53.736 52.037 -0.497 0.000 0.633 114 A CB -1.541 17.207 19.000 -0.419 0.000 0.819 114 A HN 0.388 nan 8.150 nan 0.000 0.448 115 F N -0.482 119.091 119.950 -0.629 0.000 2.206 115 F HA -0.038 4.489 4.527 -0.000 0.000 0.298 115 F C 2.400 177.467 175.800 -1.222 0.000 1.090 115 F CA 1.451 58.950 58.000 -0.835 0.000 1.323 115 F CB -0.049 38.475 39.000 -0.794 0.000 1.028 115 F HN 0.015 nan 8.300 nan 0.000 0.492 116 K N 0.724 120.612 120.400 -0.853 0.000 2.032 116 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 116 K C 2.195 178.436 176.600 -0.599 0.000 1.048 116 K CA 1.249 57.151 56.287 -0.643 0.000 0.927 116 K CB -0.836 31.480 32.500 -0.307 0.000 0.712 116 K HN 0.295 nan 8.250 nan 0.000 0.441 117 L N 0.876 121.555 121.223 -0.907 0.000 2.068 117 L HA -0.135 4.205 4.340 -0.000 0.000 0.204 117 L C 1.703 178.300 176.870 -0.454 0.000 1.076 117 L CA 1.235 55.592 54.840 -0.804 0.000 0.753 117 L CB -0.233 41.136 42.059 -1.150 0.000 0.910 117 L HN 0.204 nan 8.230 nan 0.000 0.439 118 N N -0.544 117.869 118.700 -0.478 0.000 2.376 118 N HA -0.079 4.661 4.740 -0.000 0.000 0.177 118 N C 1.519 176.881 175.510 -0.247 0.000 1.024 118 N CA 0.877 53.718 53.050 -0.349 0.000 0.893 118 N CB 0.464 38.695 38.487 -0.428 0.000 0.980 118 N HN 0.246 nan 8.380 nan 0.000 0.439 119 L N -0.899 120.175 121.223 -0.248 0.000 2.590 119 L HA 0.260 4.600 4.340 -0.000 0.000 0.181 119 L C 1.536 178.544 176.870 0.230 0.000 1.134 119 L CA 0.551 55.377 54.840 -0.023 0.000 0.850 119 L CB -0.576 41.490 42.059 0.011 0.000 1.172 119 L HN -0.219 nan 8.230 nan 0.000 0.498 120 F N 0.878 120.841 119.950 0.022 0.000 2.126 120 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 120 F C 2.929 178.782 175.800 0.089 0.000 1.096 120 F CA 1.221 59.273 58.000 0.087 0.000 1.255 120 F CB -1.979 37.056 39.000 0.058 0.000 0.997 120 F HN 0.344 nan 8.300 nan 0.000 0.479 121 S N 1.676 117.489 115.700 0.189 0.000 2.359 121 S HA -0.232 4.238 4.470 -0.000 0.000 0.223 121 S C 1.955 176.610 174.600 0.092 0.000 1.039 121 S CA 1.780 60.037 58.200 0.095 0.000 1.042 121 S CB -1.327 61.872 63.200 -0.001 0.000 0.915 121 S HN 0.387 nan 8.310 nan 0.000 0.439 122 L N -0.845 120.432 121.223 0.090 0.000 2.179 122 L HA 0.355 4.695 4.340 -0.000 0.000 0.208 122 L C 2.143 179.079 176.870 0.110 0.000 1.096 122 L CA 1.016 55.900 54.840 0.073 0.000 0.779 122 L CB -1.591 40.495 42.059 0.046 0.000 0.922 122 L HN 0.225 nan 8.230 nan 0.000 0.443 123 F N 1.277 121.259 119.950 0.054 0.000 2.102 123 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 123 F C 2.707 178.527 175.800 0.034 0.000 1.105 123 F CA 1.732 59.761 58.000 0.048 0.000 1.239 123 F CB -0.273 38.766 39.000 0.065 0.000 0.991 123 F HN 0.117 nan 8.300 nan 0.000 0.474 124 R N 0.659 121.116 120.500 -0.071 0.000 2.083 124 R HA -0.147 4.193 4.340 -0.000 0.000 0.237 124 R C 2.076 178.291 176.300 -0.142 0.000 1.137 124 R CA 1.719 57.727 56.100 -0.154 0.000 0.951 124 R CB -1.343 28.969 30.300 0.020 0.000 0.851 124 R HN 0.381 nan 8.270 nan 0.000 0.434 125 L N 0.479 121.669 121.223 -0.055 0.000 2.129 125 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 125 L C 2.075 178.908 176.870 -0.062 0.000 1.087 125 L CA 1.871 56.691 54.840 -0.032 0.000 0.757 125 L CB -0.897 41.164 42.059 0.004 0.000 0.896 125 L HN 0.203 nan 8.230 nan 0.000 0.434 126 S N -1.377 114.255 115.700 -0.113 0.000 2.387 126 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 126 S C 1.803 176.292 174.600 -0.186 0.000 1.026 126 S CA 0.817 58.942 58.200 -0.124 0.000 0.972 126 S CB -0.129 63.005 63.200 -0.110 0.000 0.814 126 S HN 0.526 nan 8.310 nan 0.000 0.477 127 Q N 0.247 119.848 119.800 -0.332 0.000 2.096 127 Q HA -0.084 4.255 4.340 -0.000 0.000 0.204 127 Q C 1.875 177.786 176.000 -0.148 0.000 0.982 127 Q CA 1.022 56.652 55.803 -0.288 0.000 0.850 127 Q CB -0.261 28.249 28.738 -0.379 0.000 0.901 127 Q HN 0.317 nan 8.270 nan 0.000 0.422 128 L N -0.100 121.064 121.223 -0.099 0.000 2.093 128 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 128 L C 2.185 179.096 176.870 0.067 0.000 1.085 128 L CA 1.792 56.625 54.840 -0.011 0.000 0.755 128 L CB -1.163 40.904 42.059 0.013 0.000 0.904 128 L HN 0.140 nan 8.230 nan 0.000 0.435 129 A N -1.038 121.809 122.820 0.045 0.000 1.930 129 A HA 0.045 4.365 4.320 -0.000 0.000 0.215 129 A C 2.492 180.109 177.584 0.056 0.000 1.176 129 A CA 1.205 53.302 52.037 0.100 0.000 0.632 129 A CB -0.711 18.321 19.000 0.054 0.000 0.819 129 A HN 0.339 nan 8.150 nan 0.000 0.445 130 A N 0.858 123.666 122.820 -0.020 0.000 1.869 130 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 130 A C 0.268 177.810 177.584 -0.070 0.000 1.203 130 A CA 2.239 54.250 52.037 -0.043 0.000 0.638 130 A CB -1.952 17.009 19.000 -0.064 0.000 0.831 130 A HN 0.428 nan 8.150 nan 0.000 0.450 131 P HA -0.192 nan 4.420 nan 0.000 0.216 131 P C 1.097 178.258 177.300 -0.232 0.000 1.154 131 P CA 1.716 64.675 63.100 -0.233 0.000 0.865 131 P CB -0.282 31.192 31.700 -0.378 0.000 0.789 132 H N -1.992 117.072 119.070 -0.011 0.000 2.395 132 H HA 0.104 4.660 4.556 -0.000 0.000 0.299 132 H C 2.028 177.354 175.328 -0.003 0.000 1.070 132 H CA 1.160 57.206 56.048 -0.003 0.000 1.356 132 H CB -0.709 29.055 29.762 0.003 0.000 1.401 132 H HN 0.209 nan 8.280 nan 0.000 0.524 133 M N 0.492 120.149 119.600 0.095 0.000 2.159 133 M HA -0.185 4.295 4.480 -0.000 0.000 0.263 133 M C 2.529 178.840 176.300 0.018 0.000 1.063 133 M CA 1.388 56.716 55.300 0.046 0.000 1.110 133 M CB -0.208 32.408 32.600 0.025 0.000 1.374 133 M HN 0.204 nan 8.290 nan 0.000 0.411 134 Q N 1.257 121.057 119.800 -0.001 0.000 2.030 134 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 134 Q C 2.317 178.316 176.000 -0.003 0.000 0.986 134 Q CA 2.795 58.591 55.803 -0.012 0.000 0.843 134 Q CB -0.131 28.590 28.738 -0.030 0.000 0.904 134 Q HN 0.485 nan 8.270 nan 0.000 0.420 135 K N 0.152 120.554 120.400 0.004 0.000 2.103 135 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 135 K C 1.890 178.506 176.600 0.026 0.000 1.048 135 K CA 1.558 57.856 56.287 0.019 0.000 0.930 135 K CB -1.193 31.331 32.500 0.040 0.000 0.716 135 K HN 0.515 nan 8.250 nan 0.000 0.444 136 A N -0.649 122.191 122.820 0.034 0.000 2.206 136 A HA 0.427 4.747 4.320 -0.000 0.000 0.211 136 A C 1.953 179.542 177.584 0.008 0.000 1.158 136 A CA 1.149 53.201 52.037 0.025 0.000 0.761 136 A CB -0.690 18.329 19.000 0.032 0.000 0.801 136 A HN 1.727 nan 8.150 nan 0.000 0.473 137 G N -2.043 106.758 108.800 0.003 0.000 2.212 137 G HA2 0.360 4.320 3.960 -0.000 0.000 0.255 137 G HA3 0.360 4.320 3.960 -0.000 0.000 0.255 137 G C 0.844 175.737 174.900 -0.012 0.000 1.062 137 G CA 0.321 45.417 45.100 -0.006 0.000 0.815 137 G HN 2.407 nan 8.290 nan 0.000 0.497 138 G N -2.233 106.560 108.800 -0.011 0.000 2.535 138 G HA2 0.647 4.607 3.960 -0.000 0.000 0.662 138 G HA3 0.647 4.607 3.960 -0.000 0.000 0.662 138 G C 0.167 175.056 174.900 -0.018 0.000 1.417 138 G CA 0.746 45.836 45.100 -0.018 0.000 0.866 138 G HN 2.290 nan 8.290 nan 0.000 0.647 139 G N -0.866 107.921 108.800 -0.021 0.000 2.682 139 G HA2 1.110 5.070 3.960 -0.000 0.000 0.290 139 G HA3 1.110 5.070 3.960 -0.000 0.000 0.290 139 G C -0.617 174.266 174.900 -0.029 0.000 1.425 139 G CA 0.278 45.367 45.100 -0.019 0.000 0.807 139 G HN 2.190 nan 8.290 nan 0.000 0.482 140 A N -0.214 122.592 122.820 -0.022 0.000 2.393 140 A HA 0.822 5.142 4.320 -0.000 0.000 0.306 140 A C -0.878 176.711 177.584 0.008 0.000 1.050 140 A CA -0.563 51.461 52.037 -0.023 0.000 0.724 140 A CB 1.108 20.081 19.000 -0.044 0.000 1.248 140 A HN 0.650 nan 8.150 nan 0.000 0.424 141 I N 2.431 123.004 120.570 0.006 0.000 2.404 141 I HA 0.405 4.575 4.170 -0.000 0.000 0.293 141 I C -0.737 175.397 176.117 0.027 0.000 0.992 141 I CA -0.520 60.793 61.300 0.022 0.000 1.149 141 I CB 1.735 39.742 38.000 0.013 0.000 1.315 141 I HN 0.510 nan 8.210 nan 0.000 0.446 142 L N 6.549 127.798 121.223 0.044 0.000 2.343 142 L HA 0.504 4.844 4.340 -0.000 0.000 0.278 142 L C -1.143 175.743 176.870 0.027 0.000 0.996 142 L CA -0.552 54.316 54.840 0.046 0.000 0.831 142 L CB 1.373 43.483 42.059 0.086 0.000 1.232 142 L HN 0.611 nan 8.230 nan 0.000 0.413 143 N N 5.924 124.636 118.700 0.019 0.000 2.419 143 N HA 0.363 5.103 4.740 -0.000 0.000 0.277 143 N C -0.401 175.109 175.510 -0.001 0.000 1.006 143 N CA -0.525 52.529 53.050 0.007 0.000 0.923 143 N CB 2.171 40.663 38.487 0.007 0.000 1.140 143 N HN 0.410 nan 8.380 nan 0.000 0.488 144 I N 1.161 121.724 120.570 -0.012 0.000 2.322 144 I HA 0.133 4.303 4.170 -0.000 0.000 0.292 144 I C 1.240 177.338 176.117 -0.032 0.000 1.060 144 I CA 0.190 61.481 61.300 -0.015 0.000 1.309 144 I CB 0.088 38.078 38.000 -0.017 0.000 1.415 144 I HN 0.380 nan 8.210 nan 0.000 0.492 145 S N 4.709 120.389 115.700 -0.034 0.000 2.589 145 S HA 0.664 5.134 4.470 -0.000 0.000 0.272 145 S C -0.041 174.519 174.600 -0.066 0.000 1.096 145 S CA -0.297 57.860 58.200 -0.071 0.000 0.985 145 S CB 1.453 64.615 63.200 -0.064 0.000 1.278 145 S HN 0.699 nan 8.310 nan 0.000 0.528 146 S N -0.654 114.987 115.700 -0.099 0.000 2.556 146 S HA 0.400 4.870 4.470 -0.000 0.000 0.271 146 S C 0.543 175.115 174.600 -0.048 0.000 1.135 146 S CA -0.607 57.558 58.200 -0.057 0.000 0.858 146 S CB 1.032 64.175 63.200 -0.094 0.000 1.114 146 S HN 0.666 nan 8.310 nan 0.000 0.468 147 M N 2.468 122.070 119.600 0.003 0.000 2.446 147 M HA -0.050 4.430 4.480 -0.000 0.000 0.263 147 M C 2.095 178.395 176.300 -0.000 0.000 1.066 147 M CA 1.537 56.840 55.300 0.006 0.000 1.087 147 M CB -0.573 32.041 32.600 0.024 0.000 1.406 147 M HN 0.812 nan 8.290 nan 0.000 0.459 148 A N 0.293 123.113 122.820 0.001 0.000 2.121 148 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 148 A C 2.266 179.807 177.584 -0.071 0.000 1.154 148 A CA 1.453 53.488 52.037 -0.003 0.000 0.679 148 A CB -1.123 17.922 19.000 0.076 0.000 0.795 148 A HN 0.544 nan 8.150 nan 0.000 0.458 149 G N -0.743 107.988 108.800 -0.115 0.000 2.498 149 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.219 149 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.219 149 G C 1.288 176.158 174.900 -0.051 0.000 1.119 149 G CA 1.040 46.076 45.100 -0.108 0.000 0.766 149 G HN 0.653 nan 8.290 nan 0.000 0.552 150 E N -0.745 119.436 120.200 -0.031 0.000 2.474 150 E HA 0.085 4.435 4.350 -0.000 0.000 0.215 150 E C 0.117 176.713 176.600 -0.008 0.000 0.867 150 E CA -0.550 55.841 56.400 -0.015 0.000 1.135 150 E CB 0.454 30.150 29.700 -0.007 0.000 1.147 150 E HN 0.172 nan 8.360 nan 0.000 0.534 151 N N 1.502 120.200 118.700 -0.004 0.000 2.445 151 N HA 0.150 4.890 4.740 -0.000 0.000 0.264 151 N C -0.267 175.248 175.510 0.008 0.000 1.227 151 N CA 0.343 53.394 53.050 0.002 0.000 0.963 151 N CB 1.206 39.697 38.487 0.008 0.000 1.188 151 N HN -0.035 nan 8.380 nan 0.000 0.491 152 T N -1.483 113.076 114.554 0.008 0.000 2.848 152 T HA 0.618 4.968 4.350 -0.000 0.000 0.285 152 T C -0.429 174.280 174.700 0.016 0.000 0.995 152 T CA -0.823 61.286 62.100 0.015 0.000 0.970 152 T CB 1.660 70.533 68.868 0.007 0.000 0.976 152 T HN 0.391 nan 8.240 nan 0.000 0.441 153 N N 0.576 119.294 118.700 0.030 0.000 3.179 153 N HA 0.342 5.082 4.740 -0.000 0.000 0.250 153 N C -1.377 174.156 175.510 0.039 0.000 1.507 153 N CA -0.533 52.533 53.050 0.027 0.000 0.883 153 N CB 2.112 40.616 38.487 0.027 0.000 1.435 153 N HN 0.584 nan 8.380 nan 0.000 0.532 154 V N 1.974 121.907 119.914 0.032 0.000 2.924 154 V HA 0.298 4.418 4.120 -0.000 0.000 0.305 154 V C 0.691 176.823 176.094 0.063 0.000 1.073 154 V CA 0.449 62.774 62.300 0.041 0.000 1.098 154 V CB 0.131 31.969 31.823 0.025 0.000 1.000 154 V HN 0.791 nan 8.190 nan 0.000 0.484 155 R N 2.649 123.202 120.500 0.089 0.000 3.878 155 R HA -0.222 4.118 4.340 -0.000 0.000 0.330 155 R C 0.401 176.774 176.300 0.122 0.000 1.186 155 R CA 1.296 57.459 56.100 0.106 0.000 0.885 155 R CB -1.999 28.343 30.300 0.071 0.000 1.377 155 R HN 0.718 nan 8.270 nan 0.000 0.523 156 M N -0.537 119.146 119.600 0.138 0.000 2.412 156 M HA 0.302 4.782 4.480 -0.000 0.000 0.315 156 M C 1.681 178.091 176.300 0.183 0.000 1.092 156 M CA 0.767 56.160 55.300 0.157 0.000 0.974 156 M CB 0.775 33.455 32.600 0.133 0.000 1.437 156 M HN 0.263 nan 8.290 nan 0.000 0.524 157 A N -0.126 122.836 122.820 0.237 0.000 1.915 157 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 157 A C 2.197 179.994 177.584 0.355 0.000 1.198 157 A CA 2.778 55.017 52.037 0.337 0.000 0.647 157 A CB -0.963 18.285 19.000 0.413 0.000 0.825 157 A HN 0.630 nan 8.150 nan 0.000 0.456 158 S N -3.098 112.741 115.700 0.233 0.000 2.460 158 S HA 0.008 4.478 4.470 -0.000 0.000 0.226 158 S C 1.956 176.461 174.600 -0.159 0.000 1.057 158 S CA 0.884 59.049 58.200 -0.059 0.000 0.948 158 S CB -0.701 62.483 63.200 -0.027 0.000 0.822 158 S HN 0.527 nan 8.310 nan 0.000 0.512 159 Y N 3.026 123.242 120.300 -0.141 0.000 2.130 159 Y HA 0.195 4.745 4.550 -0.000 0.000 0.287 159 Y C 2.611 178.410 175.900 -0.169 0.000 1.124 159 Y CA 1.233 59.228 58.100 -0.175 0.000 1.118 159 Y CB -1.106 37.299 38.460 -0.090 0.000 0.994 159 Y HN 0.287 nan 8.280 nan 0.000 0.497 160 G N -0.862 107.907 108.800 -0.052 0.000 2.476 160 G HA2 -0.351 3.608 3.960 -0.000 0.000 0.218 160 G HA3 -0.351 3.608 3.960 -0.000 0.000 0.218 160 G C 1.890 176.709 174.900 -0.135 0.000 1.164 160 G CA 1.633 46.674 45.100 -0.098 0.000 0.768 160 G HN 0.527 nan 8.290 nan 0.000 0.560 161 S N 1.022 116.683 115.700 -0.066 0.000 2.406 161 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 161 S C 2.529 177.031 174.600 -0.164 0.000 1.020 161 S CA 1.688 59.900 58.200 0.018 0.000 0.965 161 S CB -0.536 62.822 63.200 0.264 0.000 0.798 161 S HN 0.563 nan 8.310 nan 0.000 0.488 162 S N 1.801 117.081 115.700 -0.700 0.000 2.402 162 S HA 0.063 4.533 4.470 -0.000 0.000 0.229 162 S C 1.849 176.102 174.600 -0.579 0.000 1.021 162 S CA 0.438 57.934 58.200 -1.173 0.000 0.974 162 S CB -0.355 61.871 63.200 -1.623 0.000 0.800 162 S HN 0.343 nan 8.310 nan 0.000 0.484 163 K N 2.144 122.243 120.400 -0.502 0.000 2.062 163 K HA 0.267 4.587 4.320 -0.000 0.000 0.205 163 K C 2.533 179.013 176.600 -0.200 0.000 1.051 163 K CA 1.259 57.321 56.287 -0.375 0.000 0.941 163 K CB -1.247 30.967 32.500 -0.477 0.000 0.719 163 K HN 0.460 nan 8.250 nan 0.000 0.440 164 A N 1.588 124.317 122.820 -0.151 0.000 1.948 164 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 164 A C 2.377 179.956 177.584 -0.008 0.000 1.177 164 A CA 2.243 54.244 52.037 -0.059 0.000 0.636 164 A CB -0.572 18.407 19.000 -0.036 0.000 0.815 164 A HN 0.313 nan 8.150 nan 0.000 0.449 165 A N -0.733 122.081 122.820 -0.010 0.000 1.929 165 A HA 0.071 4.391 4.320 -0.000 0.000 0.216 165 A C 2.190 179.799 177.584 0.041 0.000 1.176 165 A CA 1.541 53.617 52.037 0.065 0.000 0.628 165 A CB -0.817 18.279 19.000 0.160 0.000 0.816 165 A HN 0.387 nan 8.150 nan 0.000 0.444 166 V N 1.142 121.032 119.914 -0.040 0.000 2.332 166 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 166 V C 2.276 178.377 176.094 0.012 0.000 1.055 166 V CA 2.188 64.473 62.300 -0.025 0.000 1.038 166 V CB -1.055 30.717 31.823 -0.085 0.000 0.651 166 V HN 0.542 nan 8.190 nan 0.000 0.450 167 N N -0.348 118.359 118.700 0.013 0.000 2.120 167 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 167 N C 1.880 177.452 175.510 0.103 0.000 1.024 167 N CA 1.710 54.787 53.050 0.046 0.000 0.852 167 N CB -0.450 38.060 38.487 0.038 0.000 1.003 167 N HN 0.614 nan 8.380 nan 0.000 0.424 168 H N 0.225 119.297 119.070 0.004 0.000 2.448 168 H HA 0.178 4.734 4.556 -0.000 0.000 0.292 168 H C 1.882 177.224 175.328 0.023 0.000 1.035 168 H CA 0.352 56.408 56.048 0.013 0.000 1.349 168 H CB -0.208 29.559 29.762 0.008 0.000 1.425 168 H HN 0.014 nan 8.280 nan 0.000 0.539 169 L N 0.315 121.573 121.223 0.057 0.000 2.012 169 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 169 L C 1.607 178.493 176.870 0.027 0.000 1.073 169 L CA 2.201 57.057 54.840 0.028 0.000 0.748 169 L CB -1.175 40.924 42.059 0.066 0.000 0.891 169 L HN 0.326 nan 8.230 nan 0.000 0.431 170 T N 0.335 114.908 114.554 0.032 0.000 2.665 170 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 170 T C 1.939 176.640 174.700 0.002 0.000 1.035 170 T CA 1.847 63.962 62.100 0.023 0.000 1.151 170 T CB -0.222 68.659 68.868 0.021 0.000 0.862 170 T HN 0.419 nan 8.240 nan 0.000 0.438 171 R N 0.630 121.108 120.500 -0.038 0.000 2.115 171 R HA 0.057 4.397 4.340 -0.000 0.000 0.226 171 R C 2.189 178.493 176.300 0.006 0.000 1.100 171 R CA 1.257 57.332 56.100 -0.041 0.000 0.980 171 R CB -0.182 30.059 30.300 -0.097 0.000 0.875 171 R HN 0.448 nan 8.270 nan 0.000 0.445 172 N N 0.630 119.283 118.700 -0.078 0.000 2.278 172 N HA -0.019 4.721 4.740 -0.000 0.000 0.181 172 N C 1.851 177.428 175.510 0.111 0.000 1.023 172 N CA 0.689 53.723 53.050 -0.026 0.000 0.862 172 N CB 0.033 38.422 38.487 -0.163 0.000 1.003 172 N HN 0.196 nan 8.380 nan 0.000 0.431 173 I N -1.491 119.131 120.570 0.086 0.000 2.614 173 I HA 0.041 4.210 4.170 -0.000 0.000 0.258 173 I C 1.975 178.148 176.117 0.092 0.000 1.189 173 I CA 0.714 62.083 61.300 0.115 0.000 1.462 173 I CB -0.302 37.785 38.000 0.145 0.000 1.092 173 I HN -0.047 nan 8.210 nan 0.000 0.442 174 A N 1.433 124.293 122.820 0.068 0.000 1.986 174 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 174 A C 1.976 179.517 177.584 -0.071 0.000 1.171 174 A CA 1.716 53.741 52.037 -0.020 0.000 0.640 174 A CB -1.129 17.827 19.000 -0.073 0.000 0.811 174 A HN 0.530 nan 8.150 nan 0.000 0.451 175 F N 0.371 120.291 119.950 -0.049 0.000 2.206 175 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 175 F C 2.139 177.925 175.800 -0.024 0.000 1.090 175 F CA 1.598 59.574 58.000 -0.040 0.000 1.323 175 F CB -0.111 38.863 39.000 -0.042 0.000 1.028 175 F HN 0.218 nan 8.300 nan 0.000 0.492 176 D N -0.202 120.302 120.400 0.173 0.000 2.097 176 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 176 D C 2.218 178.546 176.300 0.047 0.000 0.984 176 D CA 1.995 56.055 54.000 0.099 0.000 0.826 176 D CB -0.429 40.429 40.800 0.097 0.000 0.973 176 D HN 0.317 nan 8.370 nan 0.000 0.460 177 V N -2.313 117.615 119.914 0.025 0.000 3.621 177 V HA 0.407 4.527 4.120 -0.000 0.000 0.285 177 V C 1.950 178.028 176.094 -0.028 0.000 1.346 177 V CA 0.734 63.031 62.300 -0.004 0.000 1.104 177 V CB 0.145 31.964 31.823 -0.006 0.000 0.913 177 V HN 0.042 nan 8.190 nan 0.000 0.432 178 G N 1.740 110.509 108.800 -0.051 0.000 2.446 178 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.217 178 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.217 178 G C -0.038 174.832 174.900 -0.051 0.000 1.168 178 G CA 1.404 46.454 45.100 -0.084 0.000 0.771 178 G HN 0.621 nan 8.290 nan 0.000 0.551 179 P HA 0.007 nan 4.420 nan 0.000 0.225 179 P C 1.713 179.005 177.300 -0.013 0.000 1.148 179 P CA 0.893 63.983 63.100 -0.016 0.000 0.779 179 P CB -0.021 31.678 31.700 -0.002 0.000 0.780 180 M N -2.499 117.091 119.600 -0.017 0.000 2.561 180 M HA 0.245 4.725 4.480 -0.000 0.000 0.238 180 M C 1.063 177.352 176.300 -0.019 0.000 1.131 180 M CA 0.792 56.082 55.300 -0.017 0.000 1.046 180 M CB -0.264 32.324 32.600 -0.020 0.000 1.532 180 M HN 0.029 nan 8.290 nan 0.000 0.497 181 G N 1.803 110.590 108.800 -0.022 0.000 2.131 181 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.223 181 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.223 181 G C -0.069 174.814 174.900 -0.029 0.000 0.990 181 G CA -0.405 44.682 45.100 -0.022 0.000 0.671 181 G HN 0.464 nan 8.290 nan 0.000 0.521 182 I N 0.523 121.072 120.570 -0.034 0.000 2.378 182 I HA 0.513 4.682 4.170 -0.000 0.000 0.291 182 I C 0.614 176.699 176.117 -0.052 0.000 0.992 182 I CA -0.990 60.289 61.300 -0.036 0.000 1.154 182 I CB 1.506 39.490 38.000 -0.026 0.000 1.315 182 I HN -0.002 nan 8.210 nan 0.000 0.448 183 R N 4.610 125.075 120.500 -0.058 0.000 2.486 183 R HA 0.742 5.082 4.340 -0.000 0.000 0.286 183 R C -1.207 175.061 176.300 -0.054 0.000 0.999 183 R CA -0.742 55.313 56.100 -0.075 0.000 0.993 183 R CB 1.929 32.173 30.300 -0.093 0.000 1.084 183 R HN 0.336 nan 8.270 nan 0.000 0.487 184 V N 3.067 122.948 119.914 -0.056 0.000 2.488 184 V HA 0.355 4.475 4.120 -0.000 0.000 0.293 184 V C -0.666 175.410 176.094 -0.029 0.000 1.027 184 V CA -0.932 61.351 62.300 -0.028 0.000 0.862 184 V CB 1.332 33.150 31.823 -0.008 0.000 1.008 184 V HN 0.793 nan 8.190 nan 0.000 0.428 185 N N 2.208 120.899 118.700 -0.016 0.000 2.577 185 N HA 0.904 5.644 4.740 -0.000 0.000 0.285 185 N C -0.644 174.875 175.510 0.014 0.000 1.309 185 N CA -0.498 52.548 53.050 -0.005 0.000 0.798 185 N CB 2.854 41.336 38.487 -0.010 0.000 1.463 185 N HN 0.749 nan 8.380 nan 0.000 0.518 186 A N 0.378 123.210 122.820 0.020 0.000 2.498 186 A HA 0.738 5.058 4.320 -0.000 0.000 0.298 186 A C -1.068 176.535 177.584 0.032 0.000 1.075 186 A CA -0.568 51.482 52.037 0.022 0.000 0.714 186 A CB 1.118 20.125 19.000 0.012 0.000 1.299 186 A HN 0.559 nan 8.150 nan 0.000 0.407 187 I N 1.366 121.954 120.570 0.030 0.000 2.406 187 I HA 0.517 4.687 4.170 -0.000 0.000 0.290 187 I C 0.425 176.553 176.117 0.018 0.000 0.999 187 I CA -0.523 60.799 61.300 0.036 0.000 1.124 187 I CB 2.020 40.049 38.000 0.047 0.000 1.289 187 I HN 0.724 nan 8.210 nan 0.000 0.441 188 A N 9.090 131.921 122.820 0.018 0.000 2.366 188 A HA 0.615 4.935 4.320 -0.000 0.000 0.322 188 A C -2.517 175.078 177.584 0.019 0.000 1.397 188 A CA -1.474 50.569 52.037 0.010 0.000 0.984 188 A CB -0.241 18.762 19.000 0.004 0.000 1.149 188 A HN 0.330 nan 8.150 nan 0.000 0.540 189 P HA 0.322 nan 4.420 nan 0.000 0.282 189 P C 0.581 177.897 177.300 0.027 0.000 1.249 189 P CA 0.174 63.288 63.100 0.024 0.000 0.806 189 P CB 1.497 33.211 31.700 0.022 0.000 0.984 190 G N 1.364 110.179 108.800 0.025 0.000 2.508 190 G HA2 0.446 4.405 3.960 -0.000 0.000 0.278 190 G HA3 0.446 4.405 3.960 -0.000 0.000 0.278 190 G C -0.445 174.470 174.900 0.025 0.000 1.389 190 G CA -0.557 44.559 45.100 0.026 0.000 1.050 190 G HN 0.616 nan 8.290 nan 0.000 0.522 191 A N -0.351 122.483 122.820 0.023 0.000 2.491 191 A HA 0.428 4.748 4.320 -0.000 0.000 0.261 191 A C 0.045 177.638 177.584 0.014 0.000 1.101 191 A CA -0.049 51.999 52.037 0.018 0.000 0.772 191 A CB -0.208 18.803 19.000 0.017 0.000 1.043 191 A HN 0.352 nan 8.150 nan 0.000 0.501 192 I N 2.964 123.541 120.570 0.012 0.000 2.304 192 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 192 I C 1.085 177.206 176.117 0.006 0.000 1.018 192 I CA -0.333 60.973 61.300 0.009 0.000 1.260 192 I CB 0.546 38.551 38.000 0.008 0.000 1.390 192 I HN 0.756 nan 8.210 nan 0.000 0.475 193 K N 4.362 124.765 120.400 0.005 0.000 2.307 193 K HA 0.335 4.655 4.320 -0.000 0.000 0.285 193 K C 0.260 176.861 176.600 0.002 0.000 1.073 193 K CA -0.031 56.258 56.287 0.004 0.000 0.996 193 K CB -0.113 32.389 32.500 0.003 0.000 0.994 193 K HN 0.754 nan 8.250 nan 0.000 0.452 194 T N 0.294 114.849 114.554 0.002 0.000 2.807 194 T HA 0.629 4.979 4.350 -0.000 0.000 0.277 194 T C 0.489 175.189 174.700 0.000 0.000 1.006 194 T CA 0.585 62.685 62.100 0.001 0.000 1.006 194 T CB 0.742 69.611 68.868 0.000 0.000 1.274 194 T HN 0.858 nan 8.240 nan 0.000 0.569 203 P HA 0.157 nan 4.420 nan 0.000 0.249 203 P C 1.269 178.568 177.300 -0.002 0.000 1.227 203 P CA 1.339 64.438 63.100 -0.001 0.000 0.753 203 P CB -0.126 31.573 31.700 -0.002 0.000 0.966 204 E N -0.630 119.569 120.200 -0.002 0.000 2.244 204 E HA 0.067 4.417 4.350 -0.000 0.000 0.196 204 E C 1.596 178.196 176.600 -0.001 0.000 0.939 204 E CA 0.125 56.524 56.400 -0.002 0.000 0.884 204 E CB -1.106 28.593 29.700 -0.002 0.000 0.850 204 E HN 0.163 nan 8.360 nan 0.000 0.481 205 I N 1.176 121.746 120.570 0.000 0.000 2.546 205 I HA -0.057 4.113 4.170 -0.000 0.000 0.255 205 I C 2.396 178.515 176.117 0.003 0.000 1.163 205 I CA 1.466 62.767 61.300 0.002 0.000 1.457 205 I CB 0.325 38.327 38.000 0.002 0.000 1.092 205 I HN 0.452 nan 8.210 nan 0.000 0.434 206 E N 0.296 120.497 120.200 0.001 0.000 2.077 206 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 206 E C 2.332 178.932 176.600 -0.000 0.000 0.989 206 E CA 1.025 57.426 56.400 0.002 0.000 0.800 206 E CB -0.020 29.681 29.700 0.000 0.000 0.746 206 E HN 0.345 nan 8.360 nan 0.000 0.452 207 R N -0.667 119.831 120.500 -0.004 0.000 2.152 207 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 207 R C 1.870 178.163 176.300 -0.012 0.000 1.117 207 R CA 1.035 57.130 56.100 -0.009 0.000 0.981 207 R CB 0.017 30.310 30.300 -0.012 0.000 0.870 207 R HN 0.140 nan 8.270 nan 0.000 0.451 208 A N -0.483 122.335 122.820 -0.004 0.000 2.220 208 A HA 0.090 4.410 4.320 -0.000 0.000 0.211 208 A C 1.811 179.406 177.584 0.018 0.000 1.176 208 A CA 0.035 52.073 52.037 0.002 0.000 0.834 208 A CB 0.048 19.051 19.000 0.006 0.000 0.868 208 A HN 0.132 nan 8.150 nan 0.000 0.488 209 M N -0.543 119.067 119.600 0.017 0.000 2.254 209 M HA 0.063 4.543 4.480 -0.000 0.000 0.265 209 M C 0.846 177.165 176.300 0.033 0.000 1.066 209 M CA 1.236 56.551 55.300 0.027 0.000 1.123 209 M CB -0.177 32.434 32.600 0.018 0.000 1.388 209 M HN 0.301 nan 8.290 nan 0.000 0.425 210 L N -0.221 121.012 121.223 0.015 0.000 2.741 210 L HA 0.128 4.468 4.340 -0.000 0.000 0.237 210 L C 2.439 179.299 176.870 -0.016 0.000 1.178 210 L CA -0.370 54.476 54.840 0.010 0.000 0.973 210 L CB -0.601 41.459 42.059 0.001 0.000 1.255 210 L HN 0.155 nan 8.230 nan 0.000 0.498 211 K N -0.898 119.479 120.400 -0.038 0.000 2.148 211 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 211 K C 1.389 177.807 176.600 -0.304 0.000 1.050 211 K CA 1.260 57.445 56.287 -0.169 0.000 0.942 211 K CB -0.568 31.808 32.500 -0.208 0.000 0.724 211 K HN 0.473 nan 8.250 nan 0.000 0.446 212 H N -0.250 118.822 119.070 0.004 0.000 2.475 212 H HA 0.186 4.742 4.556 -0.000 0.000 0.276 212 H C -0.641 174.690 175.328 0.005 0.000 1.126 212 H CA -0.101 55.950 56.048 0.004 0.000 1.023 212 H CB 0.469 30.234 29.762 0.006 0.000 1.669 212 H HN 0.230 nan 8.280 nan 0.000 0.573 213 T N 2.693 117.289 114.554 0.070 0.000 2.874 213 T HA 0.147 4.496 4.350 -0.000 0.000 0.321 213 T C -1.632 173.082 174.700 0.023 0.000 1.075 213 T CA -1.312 60.816 62.100 0.047 0.000 0.966 213 T CB 2.039 70.928 68.868 0.035 0.000 1.001 213 T HN 0.084 nan 8.240 nan 0.000 0.476 214 P HA -0.079 nan 4.420 nan 0.000 0.216 214 P C 1.290 178.593 177.300 0.006 0.000 1.154 214 P CA 1.016 64.124 63.100 0.014 0.000 0.865 214 P CB 0.129 31.840 31.700 0.018 0.000 0.789 215 L N -2.724 118.503 121.223 0.007 0.000 2.478 215 L HA 0.129 4.469 4.340 -0.000 0.000 0.223 215 L C 1.413 178.283 176.870 0.000 0.000 1.140 215 L CA 0.681 55.522 54.840 0.002 0.000 0.842 215 L CB -1.147 40.913 42.059 0.002 0.000 0.953 215 L HN 0.122 nan 8.230 nan 0.000 0.452 216 G N 1.704 110.505 108.800 0.001 0.000 2.249 216 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.273 216 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.273 216 G C 0.190 175.089 174.900 -0.001 0.000 1.036 216 G CA 0.707 45.805 45.100 -0.002 0.000 0.824 216 G HN 0.602 nan 8.290 nan 0.000 0.504 217 R N -2.283 118.218 120.500 0.002 0.000 2.710 217 R HA 0.794 5.134 4.340 -0.000 0.000 0.270 217 R C -0.636 175.668 176.300 0.006 0.000 1.021 217 R CA -1.346 54.756 56.100 0.002 0.000 0.889 217 R CB 0.673 30.974 30.300 0.000 0.000 1.243 217 R HN 0.056 nan 8.270 nan 0.000 0.464 218 L N 0.971 122.198 121.223 0.006 0.000 2.472 218 L HA 0.452 4.792 4.340 -0.000 0.000 0.260 218 L C 1.053 177.928 176.870 0.007 0.000 1.209 218 L CA 0.655 55.499 54.840 0.008 0.000 0.817 218 L CB 0.889 42.952 42.059 0.007 0.000 1.106 218 L HN 0.921 nan 8.230 nan 0.000 0.479 219 G N 0.484 109.290 108.800 0.009 0.000 2.572 219 G HA2 0.410 4.370 3.960 -0.000 0.000 0.261 219 G HA3 0.410 4.370 3.960 -0.000 0.000 0.261 219 G C -0.426 174.478 174.900 0.007 0.000 1.197 219 G CA -0.441 44.664 45.100 0.008 0.000 0.870 219 G HN 0.520 nan 8.290 nan 0.000 0.548 220 E N -0.172 120.032 120.200 0.006 0.000 2.212 220 E HA 0.404 4.754 4.350 -0.000 0.000 0.270 220 E C 1.135 177.739 176.600 0.007 0.000 0.956 220 E CA -0.481 55.922 56.400 0.005 0.000 0.825 220 E CB 1.854 31.556 29.700 0.004 0.000 1.167 220 E HN 0.385 nan 8.360 nan 0.000 0.400 221 A N 1.712 124.535 122.820 0.005 0.000 2.024 221 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 221 A C 1.933 179.521 177.584 0.007 0.000 1.164 221 A CA 1.819 53.858 52.037 0.004 0.000 0.643 221 A CB -0.226 18.773 19.000 -0.001 0.000 0.806 221 A HN 0.444 nan 8.150 nan 0.000 0.451 222 Q N 0.300 120.106 119.800 0.010 0.000 2.224 222 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 222 Q C 1.309 177.322 176.000 0.022 0.000 0.970 222 Q CA 1.761 57.574 55.803 0.016 0.000 0.865 222 Q CB -0.285 28.461 28.738 0.013 0.000 0.922 222 Q HN 0.656 nan 8.270 nan 0.000 0.445 223 D N -0.201 120.209 120.400 0.016 0.000 2.104 223 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 223 D C 1.672 177.991 176.300 0.031 0.000 0.994 223 D CA 1.135 55.146 54.000 0.017 0.000 0.830 223 D CB -0.024 40.783 40.800 0.012 0.000 0.959 223 D HN 0.289 nan 8.370 nan 0.000 0.452 224 I N 1.416 122.004 120.570 0.030 0.000 2.226 224 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 224 I C 2.573 178.725 176.117 0.059 0.000 1.100 224 I CA 0.633 61.956 61.300 0.038 0.000 1.374 224 I CB -1.501 36.511 38.000 0.021 0.000 1.057 224 I HN -0.127 nan 8.210 nan 0.000 0.413 225 A N 1.093 123.944 122.820 0.053 0.000 1.930 225 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 225 A C 2.096 179.775 177.584 0.158 0.000 1.175 225 A CA 1.538 53.627 52.037 0.085 0.000 0.627 225 A CB -0.657 18.374 19.000 0.052 0.000 0.815 225 A HN 0.397 nan 8.150 nan 0.000 0.443 226 N N 0.712 119.477 118.700 0.109 0.000 2.104 226 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 226 N C 1.854 177.458 175.510 0.156 0.000 1.024 226 N CA 1.705 54.819 53.050 0.105 0.000 0.853 226 N CB -0.584 37.928 38.487 0.042 0.000 1.008 226 N HN 0.474 nan 8.380 nan 0.000 0.424 227 A N 0.758 123.664 122.820 0.143 0.000 1.898 227 A HA 0.110 4.430 4.320 -0.000 0.000 0.216 227 A C 2.348 180.086 177.584 0.257 0.000 1.181 227 A CA 1.763 53.913 52.037 0.188 0.000 0.620 227 A CB -0.829 18.247 19.000 0.127 0.000 0.819 227 A HN 0.305 nan 8.150 nan 0.000 0.442 228 A N -0.264 122.693 122.820 0.228 0.000 1.902 228 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 228 A C 2.158 179.981 177.584 0.397 0.000 1.181 228 A CA 1.788 54.001 52.037 0.293 0.000 0.623 228 A CB -0.640 18.503 19.000 0.238 0.000 0.818 228 A HN 0.814 nan 8.150 nan 0.000 0.443 229 L N -1.451 120.006 121.223 0.390 0.000 2.056 229 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 229 L C 2.191 179.108 176.870 0.079 0.000 1.078 229 L CA 2.338 57.247 54.840 0.114 0.000 0.749 229 L CB -0.759 41.368 42.059 0.113 0.000 0.901 229 L HN 0.411 nan 8.230 nan 0.000 0.433 230 F N 0.200 120.204 119.950 0.090 0.000 2.065 230 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 230 F C 2.040 177.871 175.800 0.052 0.000 1.112 230 F CA 2.142 60.218 58.000 0.128 0.000 1.212 230 F CB -0.623 38.475 39.000 0.164 0.000 0.975 230 F HN 0.064 nan 8.300 nan 0.000 0.476 231 L N -0.611 120.538 121.223 -0.123 0.000 2.191 231 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 231 L C 2.131 178.878 176.870 -0.204 0.000 1.103 231 L CA 1.080 55.770 54.840 -0.250 0.000 0.769 231 L CB -0.682 41.381 42.059 0.006 0.000 0.908 231 L HN 0.327 nan 8.230 nan 0.000 0.438 232 C N -1.013 118.208 119.300 -0.132 0.000 2.697 232 C HA 0.106 4.566 4.460 -0.000 0.000 0.267 232 C C 1.657 176.507 174.990 -0.233 0.000 1.278 232 C CA -0.410 58.518 59.018 -0.150 0.000 1.708 232 C CB -1.030 26.651 27.740 -0.099 0.000 1.860 232 C HN 0.511 nan 8.230 nan 0.000 0.589 233 S N 1.286 116.826 115.700 -0.267 0.000 2.646 233 S HA 0.376 4.846 4.470 -0.000 0.000 0.276 233 S C -1.920 172.528 174.600 -0.254 0.000 1.222 233 S CA -0.794 57.259 58.200 -0.244 0.000 1.014 233 S CB 1.135 64.220 63.200 -0.192 0.000 0.991 233 S HN 0.004 nan 8.310 nan 0.000 0.533 234 P HA 0.057 nan 4.420 nan 0.000 0.226 234 P C 1.112 178.262 177.300 -0.248 0.000 1.146 234 P CA 1.163 64.149 63.100 -0.191 0.000 0.773 234 P CB -0.256 31.357 31.700 -0.146 0.000 0.772 235 A N -0.214 122.382 122.820 -0.372 0.000 2.172 235 A HA 0.156 4.476 4.320 -0.000 0.000 0.216 235 A C 1.884 179.279 177.584 -0.316 0.000 1.154 235 A CA 1.412 53.179 52.037 -0.450 0.000 0.701 235 A CB -0.890 17.520 19.000 -0.984 0.000 0.789 235 A HN 0.220 nan 8.150 nan 0.000 0.465 236 A N -1.251 121.298 122.820 -0.452 0.000 2.594 236 A HA 0.644 4.964 4.320 -0.000 0.000 0.287 236 A C 1.699 179.151 177.584 -0.219 0.000 1.227 236 A CA 0.779 52.526 52.037 -0.484 0.000 0.952 236 A CB -0.478 17.983 19.000 -0.899 0.000 1.161 236 A HN 0.779 nan 8.150 nan 0.000 0.524 237 A N -0.912 121.830 122.820 -0.131 0.000 1.986 237 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 237 A C 1.387 179.020 177.584 0.082 0.000 1.171 237 A CA 1.370 53.381 52.037 -0.044 0.000 0.640 237 A CB -0.527 18.450 19.000 -0.038 0.000 0.811 237 A HN 0.768 nan 8.150 nan 0.000 0.451 238 W N 0.138 121.372 121.300 -0.110 0.000 3.151 238 W HA 0.472 5.132 4.660 -0.000 0.000 0.424 238 W C -0.536 175.937 176.519 -0.076 0.000 1.012 238 W CA -0.809 56.486 57.345 -0.084 0.000 2.018 238 W CB -0.008 29.417 29.460 -0.059 0.000 1.087 238 W HN 0.053 nan 8.180 nan 0.000 0.740 239 I N 1.945 122.456 120.570 -0.099 0.000 2.389 239 I HA 0.353 4.523 4.170 -0.000 0.000 0.288 239 I C 0.216 176.223 176.117 -0.184 0.000 0.999 239 I CA -0.627 60.579 61.300 -0.157 0.000 1.129 239 I CB 1.553 39.498 38.000 -0.091 0.000 1.288 239 I HN -0.310 nan 8.210 nan 0.000 0.444 240 S N 3.353 118.921 115.700 -0.219 0.000 2.547 240 S HA 0.649 5.119 4.470 -0.000 0.000 0.270 240 S C 0.239 174.741 174.600 -0.164 0.000 1.150 240 S CA 0.307 58.396 58.200 -0.184 0.000 0.850 240 S CB 1.752 64.821 63.200 -0.218 0.000 1.118 240 S HN 1.124 nan 8.310 nan 0.000 0.461 241 G N 2.179 110.917 108.800 -0.103 0.000 2.148 241 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.254 241 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.254 241 G C -0.303 174.579 174.900 -0.031 0.000 0.981 241 G CA 0.281 45.346 45.100 -0.059 0.000 0.670 241 G HN 0.646 nan 8.290 nan 0.000 0.528 242 Q N -0.483 119.299 119.800 -0.030 0.000 2.235 242 Q HA 0.659 4.999 4.340 -0.000 0.000 0.256 242 Q C 0.031 176.041 176.000 0.016 0.000 0.951 242 Q CA -0.687 55.114 55.803 -0.004 0.000 0.890 242 Q CB 2.187 30.925 28.738 -0.000 0.000 1.279 242 Q HN 0.294 nan 8.270 nan 0.000 0.444 243 V N 3.420 123.349 119.914 0.026 0.000 2.313 243 V HA 0.274 4.394 4.120 -0.000 0.000 0.278 243 V C -0.535 175.581 176.094 0.037 0.000 1.017 243 V CA -0.767 61.550 62.300 0.029 0.000 0.823 243 V CB 1.274 33.112 31.823 0.026 0.000 1.010 243 V HN 0.550 nan 8.190 nan 0.000 0.443 244 L N 5.392 126.644 121.223 0.047 0.000 2.265 244 L HA 0.571 4.911 4.340 -0.000 0.000 0.289 244 L C 0.435 177.331 176.870 0.043 0.000 1.033 244 L CA 0.637 55.510 54.840 0.055 0.000 0.814 244 L CB 1.524 43.635 42.059 0.086 0.000 1.203 244 L HN 0.630 nan 8.230 nan 0.000 0.423 245 T N 4.852 119.426 114.554 0.034 0.000 2.749 245 T HA 0.350 4.700 4.350 -0.000 0.000 0.295 245 T C -0.109 174.607 174.700 0.027 0.000 0.936 245 T CA -0.241 61.875 62.100 0.027 0.000 1.060 245 T CB 0.721 69.602 68.868 0.021 0.000 0.904 245 T HN 0.357 nan 8.240 nan 0.000 0.500 246 V N 4.528 124.458 119.914 0.027 0.000 2.239 246 V HA 0.353 4.473 4.120 -0.000 0.000 0.267 246 V C 0.598 176.705 176.094 0.021 0.000 1.056 246 V CA -0.534 61.781 62.300 0.025 0.000 0.830 246 V CB 0.347 32.188 31.823 0.030 0.000 1.090 246 V HN 1.057 nan 8.190 nan 0.000 0.459 247 S N 1.012 116.724 115.700 0.019 0.000 3.025 247 S HA 0.391 4.861 4.470 -0.000 0.000 0.251 247 S C 1.061 175.673 174.600 0.019 0.000 0.954 247 S CA 0.192 58.404 58.200 0.020 0.000 1.092 247 S CB 0.640 63.853 63.200 0.023 0.000 1.079 247 S HN 1.475 nan 8.310 nan 0.000 0.543 248 G N 0.666 109.475 108.800 0.015 0.000 2.203 248 G HA2 0.075 4.035 3.960 -0.000 0.000 0.263 248 G HA3 0.075 4.035 3.960 -0.000 0.000 0.263 248 G C 1.262 176.171 174.900 0.016 0.000 1.012 248 G CA 0.629 45.737 45.100 0.013 0.000 0.749 248 G HN 2.101 nan 8.290 nan 0.000 0.512 249 G N -2.839 105.971 108.800 0.017 0.000 2.175 249 G HA2 0.314 4.274 3.960 -0.000 0.000 0.244 249 G HA3 0.314 4.274 3.960 -0.000 0.000 0.244 249 G C 1.386 176.303 174.900 0.028 0.000 0.982 249 G CA 0.879 45.991 45.100 0.020 0.000 0.641 249 G HN 2.440 nan 8.290 nan 0.000 0.527 250 G N -1.793 107.027 108.800 0.033 0.000 2.677 250 G HA2 0.755 4.715 3.960 -0.000 0.000 0.283 250 G HA3 0.755 4.715 3.960 -0.000 0.000 0.283 250 G C -0.610 174.312 174.900 0.037 0.000 1.221 250 G CA 0.603 45.728 45.100 0.041 0.000 0.851 250 G HN 1.664 nan 8.290 nan 0.000 0.504 251 V N -1.666 118.273 119.914 0.043 0.000 2.513 251 V HA 0.803 4.923 4.120 -0.000 0.000 0.299 251 V C -0.828 175.298 176.094 0.052 0.000 1.035 251 V CA -0.868 61.450 62.300 0.030 0.000 0.889 251 V CB 1.215 33.035 31.823 -0.006 0.000 0.988 251 V HN 0.588 nan 8.190 nan 0.000 0.440 252 Q N 2.583 122.409 119.800 0.043 0.000 2.256 252 Q HA 0.791 5.131 4.340 -0.000 0.000 0.257 252 Q C 0.182 176.206 176.000 0.040 0.000 0.936 252 Q CA 0.545 56.376 55.803 0.046 0.000 0.903 252 Q CB 1.687 30.446 28.738 0.035 0.000 1.263 252 Q HN 1.177 nan 8.270 nan 0.000 0.440 253 E N 0.000 120.228 120.200 0.047 0.000 2.725 253 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 253 E CA 0.000 56.423 56.400 0.038 0.000 0.976 253 E CB 0.000 29.725 29.700 0.042 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440