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 3dg6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIVAIGAIP FSIPYTKPLR FASGEVHAAE HVLVRVHTDD GIVGVAEAPP DATA SEQUENCE RPFTYGETQT GIVAVIEQYF APALIGLTLT EREVAHTRMA RTVGNPTAKA DATA SEQUENCE AIDMAMWDAL GQSLRLSVSE MLGGYTDRMR VSHMLGFDDP VKMVAEAERI DATA SEQUENCE RETYGINTFK VKVGRRPVQL DTAVVRALRE RFGDAIELYV DGNRGWSAAE DATA SEQUENCE SLRAMREMAD LDLLFAEELC PADDVLSRRR LVGQLDMPFI ADESVPTPAD DATA SEQUENCE VTREVLGGSA TAISIKTART GFTGSTRVHH LAEGLGLDMV MGNQIDGQIG DATA SEQUENCE TACTVSFGTA FERTSRHAGE LSNFLDMSDD LLTVPLQISD GQLHRRPGPG DATA SEQUENCE LGIEIDPDKL AHYRTD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 K N 1.724 122.123 120.400 -0.002 0.000 2.172 2 K HA 0.622 4.940 4.320 -0.002 0.000 0.276 2 K C -0.571 176.038 176.600 0.015 0.000 1.013 2 K CA -0.453 55.836 56.287 0.002 0.000 0.913 2 K CB 1.311 33.814 32.500 0.004 0.000 1.055 2 K HN 0.352 nan 8.250 nan 0.000 0.461 3 I N 4.949 125.529 120.570 0.017 0.000 2.452 3 I HA -0.042 4.126 4.170 -0.002 0.000 0.287 3 I C 0.838 176.979 176.117 0.040 0.000 1.079 3 I CA -0.254 61.067 61.300 0.035 0.000 1.387 3 I CB 1.159 39.179 38.000 0.033 0.000 1.404 3 I HN 0.512 nan 8.210 nan 0.000 0.522 4 V N 5.883 125.830 119.914 0.056 0.000 3.431 4 V HA 0.349 4.468 4.120 -0.002 0.000 0.253 4 V C 0.637 176.750 176.094 0.033 0.000 1.184 4 V CA 0.578 62.901 62.300 0.039 0.000 1.104 4 V CB 0.251 32.095 31.823 0.035 0.000 0.799 4 V HN 0.865 nan 8.190 nan 0.000 0.462 5 A N -0.129 122.732 122.820 0.068 0.000 2.605 5 A HA 0.789 5.108 4.320 -0.002 0.000 0.294 5 A C -1.564 176.111 177.584 0.152 0.000 1.062 5 A CA -0.352 51.715 52.037 0.050 0.000 0.682 5 A CB 1.419 20.368 19.000 -0.085 0.000 1.278 5 A HN 0.091 nan 8.150 nan 0.000 0.410 6 I N 1.434 122.079 120.570 0.124 0.000 2.500 6 I HA 0.549 4.717 4.170 -0.002 0.000 0.286 6 I C 0.466 176.666 176.117 0.137 0.000 1.063 6 I CA -0.457 60.938 61.300 0.159 0.000 1.062 6 I CB 2.214 40.286 38.000 0.120 0.000 1.223 6 I HN 0.845 nan 8.210 nan 0.000 0.435 7 G N 4.083 112.991 108.800 0.180 0.000 2.454 7 G HA2 0.809 4.767 3.960 -0.002 0.000 0.329 7 G HA3 0.809 4.767 3.960 -0.002 0.000 0.329 7 G C -1.208 173.771 174.900 0.132 0.000 1.177 7 G CA -0.646 44.539 45.100 0.140 0.000 0.951 7 G HN 0.697 nan 8.290 nan 0.000 0.485 8 A N 1.003 123.891 122.820 0.113 0.000 2.410 8 A HA 0.640 4.958 4.320 -0.002 0.000 0.289 8 A C -1.062 176.593 177.584 0.118 0.000 1.200 8 A CA -0.399 51.706 52.037 0.115 0.000 0.751 8 A CB 0.645 19.705 19.000 0.100 0.000 1.161 8 A HN 0.475 nan 8.150 nan 0.000 0.459 9 I N 4.796 125.457 120.570 0.152 0.000 2.355 9 I HA 0.389 4.558 4.170 -0.002 0.000 0.288 9 I C -2.157 174.101 176.117 0.235 0.000 0.999 9 I CA -2.160 59.243 61.300 0.171 0.000 1.163 9 I CB 1.841 39.944 38.000 0.171 0.000 1.316 9 I HN 0.383 nan 8.210 nan 0.000 0.454 10 P HA 0.343 nan 4.420 nan 0.000 0.279 10 P C -1.060 176.383 177.300 0.238 0.000 1.239 10 P CA -0.114 63.064 63.100 0.130 0.000 0.789 10 P CB 0.806 32.544 31.700 0.064 0.000 0.933 11 F N -1.121 118.880 119.950 0.085 0.000 2.662 11 F HA 0.763 5.288 4.527 -0.002 0.000 0.312 11 F C -1.232 174.607 175.800 0.064 0.000 1.113 11 F CA -1.228 56.825 58.000 0.089 0.000 0.951 11 F CB 1.446 40.510 39.000 0.106 0.000 1.344 11 F HN 0.270 nan 8.300 nan 0.000 0.462 12 S N 1.870 117.727 115.700 0.261 0.000 2.619 12 S HA 0.781 5.250 4.470 -0.002 0.000 0.280 12 S C -1.524 173.174 174.600 0.163 0.000 1.150 12 S CA -0.512 57.747 58.200 0.099 0.000 0.978 12 S CB 0.818 64.063 63.200 0.075 0.000 1.041 12 S HN 0.677 nan 8.310 nan 0.000 0.485 13 I N 5.416 125.995 120.570 0.014 0.000 2.447 13 I HA 0.386 4.554 4.170 -0.002 0.000 0.287 13 I C -2.475 173.647 176.117 0.008 0.000 1.023 13 I CA -2.482 58.735 61.300 -0.139 0.000 1.083 13 I CB 2.427 40.204 38.000 -0.370 0.000 1.245 13 I HN 0.402 nan 8.210 nan 0.000 0.434 14 P HA 0.046 nan 4.420 nan 0.000 0.269 14 P C -1.192 176.197 177.300 0.149 0.000 1.209 14 P CA 0.094 63.285 63.100 0.151 0.000 0.776 14 P CB 0.343 32.134 31.700 0.151 0.000 0.876 15 Y N 0.631 120.962 120.300 0.052 0.000 2.310 15 Y HA 0.106 4.655 4.550 -0.002 0.000 0.326 15 Y C 2.069 178.004 175.900 0.059 0.000 1.151 15 Y CA 0.485 58.613 58.100 0.046 0.000 1.195 15 Y CB 0.510 38.992 38.460 0.037 0.000 1.210 15 Y HN 0.354 nan 8.280 nan 0.000 0.483 16 T N 2.176 116.788 114.554 0.096 0.000 2.821 16 T HA -0.097 4.251 4.350 -0.002 0.000 0.267 16 T C -0.129 174.652 174.700 0.134 0.000 1.046 16 T CA 1.267 63.424 62.100 0.094 0.000 1.139 16 T CB -0.204 68.694 68.868 0.050 0.000 0.871 16 T HN 0.532 nan 8.240 nan 0.000 0.454 17 K N 1.297 121.806 120.400 0.182 0.000 2.535 17 K HA 0.428 4.747 4.320 -0.002 0.000 0.250 17 K C -3.440 173.276 176.600 0.193 0.000 0.948 17 K CA -2.220 54.163 56.287 0.161 0.000 0.796 17 K CB 2.211 34.783 32.500 0.120 0.000 1.216 17 K HN -0.132 nan 8.250 nan 0.000 0.432 18 P HA -0.016 nan 4.420 nan 0.000 0.269 18 P C -0.807 176.391 177.300 -0.170 0.000 1.209 18 P CA -0.556 62.434 63.100 -0.184 0.000 0.776 18 P CB 0.741 32.176 31.700 -0.441 0.000 0.876 19 L N 4.189 125.249 121.223 -0.273 0.000 2.272 19 L HA 0.364 4.703 4.340 -0.002 0.000 0.289 19 L C 0.266 177.013 176.870 -0.205 0.000 1.032 19 L CA -0.262 54.498 54.840 -0.133 0.000 0.810 19 L CB 0.442 42.465 42.059 -0.059 0.000 1.205 19 L HN 0.302 nan 8.230 nan 0.000 0.422 20 R N 5.386 125.758 120.500 -0.214 0.000 2.589 20 R HA 0.784 5.123 4.340 -0.002 0.000 0.293 20 R C -1.267 174.643 176.300 -0.650 0.000 0.963 20 R CA -0.488 55.345 56.100 -0.445 0.000 0.905 20 R CB 1.586 31.756 30.300 -0.217 0.000 1.144 20 R HN 0.623 nan 8.270 nan 0.000 0.459 21 F N -1.980 117.445 119.950 -0.875 0.000 2.745 21 F HA 0.587 5.113 4.527 -0.002 0.000 0.316 21 F C 0.725 176.083 175.800 -0.737 0.000 1.155 21 F CA -1.258 55.947 58.000 -1.325 0.000 0.937 21 F CB 0.656 39.168 39.000 -0.813 0.000 1.361 21 F HN 0.451 nan 8.300 nan 0.000 0.472 22 A N 0.396 123.068 122.820 -0.245 0.000 1.917 22 A HA -0.116 4.203 4.320 -0.002 0.000 0.219 22 A C 1.959 179.501 177.584 -0.071 0.000 1.182 22 A CA 2.655 54.729 52.037 0.061 0.000 0.633 22 A CB -1.494 17.548 19.000 0.070 0.000 0.819 22 A HN 0.981 nan 8.150 nan 0.000 0.448 23 S N -2.350 113.311 115.700 -0.065 0.000 2.558 23 S HA 0.481 4.949 4.470 -0.002 0.000 0.217 23 S C 0.872 175.198 174.600 -0.457 0.000 0.975 23 S CA 0.644 58.774 58.200 -0.117 0.000 0.912 23 S CB -0.033 63.195 63.200 0.047 0.000 0.776 23 S HN 1.553 nan 8.310 nan 0.000 0.526 24 G N -0.142 108.050 108.800 -1.014 0.000 2.336 24 G HA2 0.475 4.434 3.960 -0.002 0.000 0.286 24 G HA3 0.475 4.434 3.960 -0.002 0.000 0.286 24 G C -2.284 171.509 174.900 -1.845 0.000 1.269 24 G CA -0.897 43.425 45.100 -1.298 0.000 0.873 24 G HN 0.244 nan 8.290 nan 0.000 0.494 25 E N -1.612 117.882 120.200 -1.176 0.000 2.413 25 E HA 0.585 4.933 4.350 -0.002 0.000 0.277 25 E C -1.581 174.790 176.600 -0.381 0.000 0.958 25 E CA -0.912 54.968 56.400 -0.866 0.000 0.779 25 E CB 3.177 32.569 29.700 -0.514 0.000 1.278 25 E HN 0.349 nan 8.360 nan 0.000 0.456 26 V N 2.323 122.011 119.914 -0.377 0.000 2.443 26 V HA 0.192 4.310 4.120 -0.002 0.000 0.293 26 V C 0.038 175.780 176.094 -0.587 0.000 1.021 26 V CA -0.535 61.592 62.300 -0.288 0.000 0.848 26 V CB 1.095 32.774 31.823 -0.241 0.000 0.998 26 V HN 0.763 nan 8.190 nan 0.000 0.424 27 H N 2.892 121.838 119.070 -0.208 0.000 2.740 27 H HA 0.619 5.174 4.556 -0.002 0.000 0.265 27 H C 0.553 175.886 175.328 0.008 0.000 0.978 27 H CA 0.858 56.839 56.048 -0.112 0.000 1.198 27 H CB 1.639 31.380 29.762 -0.034 0.000 1.467 27 H HN 0.690 nan 8.280 nan 0.000 0.511 28 A N 0.439 123.312 122.820 0.089 0.000 2.605 28 A HA 0.603 4.922 4.320 -0.002 0.000 0.294 28 A C -1.114 176.556 177.584 0.143 0.000 1.062 28 A CA -0.233 51.941 52.037 0.228 0.000 0.682 28 A CB 0.755 19.844 19.000 0.149 0.000 1.278 28 A HN 0.141 nan 8.150 nan 0.000 0.410 29 A N 1.320 124.208 122.820 0.114 0.000 2.807 29 A HA 0.536 4.854 4.320 -0.002 0.000 0.307 29 A C -0.089 177.229 177.584 -0.443 0.000 1.532 29 A CA -0.137 51.721 52.037 -0.298 0.000 1.215 29 A CB -0.661 18.061 19.000 -0.463 0.000 1.127 29 A HN 0.603 nan 8.150 nan 0.000 0.543 30 E N 2.460 122.548 120.200 -0.187 0.000 2.028 30 E HA 0.162 4.511 4.350 -0.002 0.000 0.275 30 E C -0.369 176.153 176.600 -0.131 0.000 1.171 30 E CA -0.017 56.283 56.400 -0.166 0.000 1.186 30 E CB 0.071 29.749 29.700 -0.036 0.000 1.256 30 E HN 0.845 nan 8.360 nan 0.000 0.474 31 H N -0.527 118.140 119.070 -0.670 0.000 2.580 31 H HA 0.522 5.076 4.556 -0.002 0.000 0.324 31 H C -0.262 174.684 175.328 -0.638 0.000 1.436 31 H CA -1.386 54.277 56.048 -0.641 0.000 1.464 31 H CB 1.545 30.951 29.762 -0.592 0.000 1.752 31 H HN 0.015 nan 8.280 nan 0.000 0.726 32 V N 2.030 121.887 119.914 -0.094 0.000 2.483 32 V HA 0.083 4.202 4.120 -0.002 0.000 0.297 32 V C -0.762 175.504 176.094 0.287 0.000 1.027 32 V CA -0.668 61.683 62.300 0.084 0.000 0.855 32 V CB 1.774 33.630 31.823 0.056 0.000 0.995 32 V HN 0.326 nan 8.190 nan 0.000 0.424 33 L N 7.008 128.499 121.223 0.446 0.000 2.281 33 L HA 0.551 4.890 4.340 -0.002 0.000 0.285 33 L C -0.300 176.684 176.870 0.190 0.000 1.074 33 L CA 0.479 55.522 54.840 0.339 0.000 0.817 33 L CB 1.219 43.429 42.059 0.252 0.000 1.168 33 L HN 0.460 nan 8.230 nan 0.000 0.434 34 V N 6.549 126.544 119.914 0.136 0.000 2.398 34 V HA 0.577 4.695 4.120 -0.002 0.000 0.286 34 V C 0.075 176.213 176.094 0.073 0.000 1.026 34 V CA -0.624 61.736 62.300 0.100 0.000 0.868 34 V CB 1.353 33.219 31.823 0.073 0.000 0.982 34 V HN 0.712 nan 8.190 nan 0.000 0.443 35 R N 3.387 123.937 120.500 0.082 0.000 2.513 35 R HA 0.689 5.028 4.340 -0.002 0.000 0.301 35 R C -1.536 174.781 176.300 0.028 0.000 0.968 35 R CA -0.729 55.377 56.100 0.011 0.000 0.872 35 R CB 2.461 32.761 30.300 -0.000 0.000 1.177 35 R HN 0.479 nan 8.270 nan 0.000 0.444 36 V N 4.105 123.986 119.914 -0.056 0.000 2.328 36 V HA 0.219 4.337 4.120 -0.002 0.000 0.278 36 V C -0.622 175.421 176.094 -0.084 0.000 1.021 36 V CA -0.801 61.505 62.300 0.010 0.000 0.838 36 V CB 0.952 32.786 31.823 0.018 0.000 0.999 36 V HN 0.684 nan 8.190 nan 0.000 0.447 37 H N 2.076 121.161 119.070 0.025 0.000 2.489 37 H HA 0.607 5.161 4.556 -0.002 0.000 0.322 37 H C 0.610 175.947 175.328 0.014 0.000 1.091 37 H CA -0.171 55.889 56.048 0.020 0.000 1.291 37 H CB 1.400 31.173 29.762 0.019 0.000 1.436 37 H HN 0.741 nan 8.280 nan 0.000 0.480 38 T N -1.429 113.185 114.554 0.100 0.000 2.949 38 T HA 0.123 4.472 4.350 -0.002 0.000 0.287 38 T C 0.820 175.554 174.700 0.056 0.000 1.034 38 T CA -0.911 61.224 62.100 0.059 0.000 1.018 38 T CB 1.251 70.134 68.868 0.024 0.000 1.135 38 T HN 0.630 nan 8.240 nan 0.000 0.532 39 D N -0.488 119.933 120.400 0.035 0.000 2.378 39 D HA -0.019 4.620 4.640 -0.002 0.000 0.227 39 D C 0.494 176.807 176.300 0.022 0.000 1.012 39 D CA 0.227 54.243 54.000 0.027 0.000 0.905 39 D CB -0.222 40.589 40.800 0.017 0.000 0.895 39 D HN 0.529 nan 8.370 nan 0.000 0.532 40 D N -0.238 120.175 120.400 0.021 0.000 2.349 40 D HA 0.186 4.825 4.640 -0.002 0.000 0.214 40 D C 1.642 177.954 176.300 0.020 0.000 1.063 40 D CA 0.700 54.709 54.000 0.015 0.000 0.847 40 D CB 0.606 41.411 40.800 0.008 0.000 0.933 40 D HN 0.398 nan 8.370 nan 0.000 0.513 41 G N 1.152 109.972 108.800 0.033 0.000 2.176 41 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.253 41 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.253 41 G C 0.371 175.289 174.900 0.032 0.000 0.979 41 G CA -0.175 44.949 45.100 0.040 0.000 0.641 41 G HN 0.351 nan 8.290 nan 0.000 0.530 42 I N 0.807 121.388 120.570 0.018 0.000 2.472 42 I HA 0.456 4.624 4.170 -0.002 0.000 0.290 42 I C 0.329 176.423 176.117 -0.037 0.000 1.016 42 I CA -0.733 60.565 61.300 -0.004 0.000 1.348 42 I CB 1.659 39.657 38.000 -0.003 0.000 1.417 42 I HN -0.110 nan 8.210 nan 0.000 0.521 43 V N 5.095 124.961 119.914 -0.079 0.000 2.443 43 V HA 0.489 4.607 4.120 -0.002 0.000 0.293 43 V C 0.430 176.451 176.094 -0.122 0.000 1.021 43 V CA -0.581 61.601 62.300 -0.197 0.000 0.848 43 V CB 1.415 33.071 31.823 -0.277 0.000 0.998 43 V HN 0.900 nan 8.190 nan 0.000 0.424 44 G N 3.169 111.907 108.800 -0.103 0.000 2.389 44 G HA2 0.697 4.656 3.960 -0.002 0.000 0.317 44 G HA3 0.697 4.656 3.960 -0.002 0.000 0.317 44 G C -0.542 174.339 174.900 -0.032 0.000 1.137 44 G CA -0.360 44.724 45.100 -0.027 0.000 0.870 44 G HN 1.035 nan 8.290 nan 0.000 0.496 45 V N -1.165 118.754 119.914 0.008 0.000 3.102 45 V HA 1.028 5.147 4.120 -0.002 0.000 0.312 45 V C -0.066 176.054 176.094 0.042 0.000 1.135 45 V CA -0.508 61.801 62.300 0.015 0.000 1.022 45 V CB 1.335 33.159 31.823 0.003 0.000 1.056 45 V HN 1.942 nan 8.190 nan 0.000 0.436 46 A N 1.917 124.763 122.820 0.043 0.000 2.540 46 A HA 0.832 5.150 4.320 -0.002 0.000 0.291 46 A C -1.036 176.590 177.584 0.069 0.000 1.083 46 A CA -0.183 51.876 52.037 0.037 0.000 0.650 46 A CB 1.512 20.507 19.000 -0.009 0.000 1.292 46 A HN 1.548 nan 8.150 nan 0.000 0.435 47 E N -0.054 120.186 120.200 0.067 0.000 2.336 47 E HA 0.797 5.146 4.350 -0.002 0.000 0.267 47 E C -0.572 176.032 176.600 0.006 0.000 0.906 47 E CA -0.787 55.686 56.400 0.121 0.000 0.781 47 E CB 2.327 32.176 29.700 0.249 0.000 1.261 47 E HN 1.523 nan 8.360 nan 0.000 0.436 48 A N 2.717 125.526 122.820 -0.018 0.000 2.340 48 A HA 0.495 4.813 4.320 -0.002 0.000 0.297 48 A C -2.573 174.881 177.584 -0.218 0.000 1.195 48 A CA -1.685 50.290 52.037 -0.103 0.000 0.769 48 A CB 1.088 20.057 19.000 -0.051 0.000 1.163 48 A HN 0.519 nan 8.150 nan 0.000 0.472 49 P HA 0.317 nan 4.420 nan 0.000 0.297 49 P C -2.966 174.207 177.300 -0.212 0.000 1.342 49 P CA -1.658 61.117 63.100 -0.542 0.000 0.801 49 P CB 1.259 32.574 31.700 -0.641 0.000 0.920 50 P HA 0.184 nan 4.420 nan 0.000 0.276 50 P C -0.244 176.945 177.300 -0.185 0.000 1.253 50 P CA -0.076 62.961 63.100 -0.105 0.000 0.766 50 P CB 0.728 32.384 31.700 -0.072 0.000 0.845 51 R N 5.570 125.915 120.500 -0.258 0.000 2.494 51 R HA 0.235 4.574 4.340 -0.002 0.000 0.284 51 R C -1.822 174.053 176.300 -0.709 0.000 1.525 51 R CA -1.889 53.813 56.100 -0.664 0.000 1.460 51 R CB 1.136 31.122 30.300 -0.523 0.000 1.134 51 R HN 0.389 nan 8.270 nan 0.000 0.592 52 P HA -0.160 nan 4.420 nan 0.000 0.218 52 P C 0.875 178.010 177.300 -0.275 0.000 1.148 52 P CA 1.293 64.193 63.100 -0.333 0.000 0.822 52 P CB -0.059 31.529 31.700 -0.186 0.000 0.784 53 F N -1.683 118.247 119.950 -0.032 0.000 2.804 53 F HA 0.306 4.831 4.527 -0.003 0.000 0.303 53 F C 1.282 177.022 175.800 -0.100 0.000 1.154 53 F CA 0.166 58.143 58.000 -0.038 0.000 1.401 53 F CB -1.507 37.494 39.000 0.001 0.000 1.106 53 F HN -0.220 nan 8.300 nan 0.000 0.568 54 T N -2.010 112.410 114.554 -0.224 0.000 3.176 54 T HA 0.105 4.454 4.350 -0.002 0.000 0.259 54 T C 0.714 175.103 174.700 -0.519 0.000 0.978 54 T CA 0.571 62.426 62.100 -0.409 0.000 1.050 54 T CB -0.091 68.334 68.868 -0.737 0.000 1.136 54 T HN 0.198 nan 8.240 nan 0.000 0.465 55 Y N 0.440 120.676 120.300 -0.107 0.000 2.430 55 Y HA 0.519 5.067 4.550 -0.003 0.000 0.254 55 Y C 1.868 177.718 175.900 -0.084 0.000 1.088 55 Y CA -0.308 57.740 58.100 -0.087 0.000 1.267 55 Y CB 0.363 38.764 38.460 -0.100 0.000 1.204 55 Y HN 0.358 nan 8.280 nan 0.000 0.515 56 G N 0.470 109.270 108.800 -0.001 0.000 2.175 56 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.244 56 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.244 56 G C 0.029 174.914 174.900 -0.024 0.000 0.982 56 G CA -0.013 45.075 45.100 -0.019 0.000 0.641 56 G HN 0.354 nan 8.290 nan 0.000 0.527 57 E N 0.963 121.155 120.200 -0.014 0.000 2.349 57 E HA 0.533 4.882 4.350 -0.002 0.000 0.265 57 E C 0.698 177.264 176.600 -0.057 0.000 1.064 57 E CA 0.414 56.799 56.400 -0.025 0.000 0.886 57 E CB 0.920 30.615 29.700 -0.008 0.000 1.036 57 E HN 0.434 nan 8.360 nan 0.000 0.413 58 T N -1.726 112.803 114.554 -0.041 0.000 2.930 58 T HA 0.127 4.476 4.350 -0.002 0.000 0.290 58 T C 0.815 175.497 174.700 -0.030 0.000 1.052 58 T CA -0.831 61.244 62.100 -0.041 0.000 1.017 58 T CB 1.812 70.663 68.868 -0.028 0.000 1.137 58 T HN 0.530 nan 8.240 nan 0.000 0.511 59 Q N 0.347 120.131 119.800 -0.026 0.000 2.061 59 Q HA -0.138 4.201 4.340 -0.002 0.000 0.204 59 Q C 1.890 177.886 176.000 -0.006 0.000 0.984 59 Q CA 2.318 58.109 55.803 -0.020 0.000 0.846 59 Q CB -0.677 28.047 28.738 -0.024 0.000 0.902 59 Q HN 0.883 nan 8.270 nan 0.000 0.421 60 T N -0.340 114.212 114.554 -0.004 0.000 2.746 60 T HA -0.119 4.229 4.350 -0.002 0.000 0.267 60 T C 1.581 176.283 174.700 0.004 0.000 1.039 60 T CA 1.198 63.300 62.100 0.003 0.000 1.142 60 T CB -0.616 68.253 68.868 0.002 0.000 0.866 60 T HN 0.593 nan 8.240 nan 0.000 0.444 61 G N 1.035 109.832 108.800 -0.004 0.000 2.422 61 G HA2 -0.108 3.850 3.960 -0.002 0.000 0.218 61 G HA3 -0.108 3.850 3.960 -0.002 0.000 0.218 61 G C 1.534 176.434 174.900 -0.001 0.000 1.146 61 G CA 0.376 45.472 45.100 -0.007 0.000 0.769 61 G HN 0.478 nan 8.290 nan 0.000 0.547 62 I N 0.328 120.902 120.570 0.006 0.000 2.202 62 I HA -0.151 4.018 4.170 -0.002 0.000 0.242 62 I C 2.772 178.916 176.117 0.046 0.000 1.091 62 I CA 0.520 61.836 61.300 0.026 0.000 1.368 62 I CB -0.237 37.772 38.000 0.015 0.000 1.058 62 I HN 0.019 nan 8.210 nan 0.000 0.410 63 V N 1.067 121.003 119.914 0.038 0.000 2.343 63 V HA -0.311 3.807 4.120 -0.002 0.000 0.247 63 V C 2.700 178.818 176.094 0.040 0.000 1.051 63 V CA 2.024 64.353 62.300 0.048 0.000 1.036 63 V CB -1.061 30.787 31.823 0.041 0.000 0.654 63 V HN 0.499 nan 8.190 nan 0.000 0.451 64 A N -0.525 122.312 122.820 0.027 0.000 1.877 64 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 64 A C 2.463 180.069 177.584 0.036 0.000 1.186 64 A CA 2.097 54.150 52.037 0.026 0.000 0.620 64 A CB -0.845 18.169 19.000 0.024 0.000 0.822 64 A HN 0.326 nan 8.150 nan 0.000 0.443 65 V N 0.055 119.972 119.914 0.005 0.000 2.515 65 V HA -0.194 3.925 4.120 -0.002 0.000 0.250 65 V C 2.249 178.264 176.094 -0.131 0.000 1.058 65 V CA 1.993 64.239 62.300 -0.090 0.000 1.064 65 V CB -0.396 31.284 31.823 -0.237 0.000 0.675 65 V HN 0.567 nan 8.190 nan 0.000 0.461 66 I N -0.331 120.268 120.570 0.048 0.000 2.233 66 I HA -0.184 3.985 4.170 -0.002 0.000 0.243 66 I C 2.499 178.672 176.117 0.095 0.000 1.093 66 I CA 1.781 63.183 61.300 0.169 0.000 1.380 66 I CB -0.382 37.733 38.000 0.191 0.000 1.067 66 I HN 0.363 nan 8.210 nan 0.000 0.413 67 E N 0.432 120.661 120.200 0.049 0.000 2.106 67 E HA -0.231 4.118 4.350 -0.002 0.000 0.192 67 E C 2.120 178.695 176.600 -0.042 0.000 0.984 67 E CA 1.025 57.435 56.400 0.016 0.000 0.806 67 E CB -0.046 29.660 29.700 0.010 0.000 0.750 67 E HN 0.586 nan 8.360 nan 0.000 0.458 68 Q N -1.130 118.623 119.800 -0.079 0.000 2.302 68 Q HA -0.012 4.326 4.340 -0.002 0.000 0.202 68 Q C 0.887 176.588 176.000 -0.498 0.000 0.936 68 Q CA 0.837 56.483 55.803 -0.261 0.000 0.886 68 Q CB 0.373 28.951 28.738 -0.268 0.000 0.986 68 Q HN 0.328 nan 8.270 nan 0.000 0.487 69 Y N -2.632 117.548 120.300 -0.200 0.000 2.817 69 Y HA 0.075 4.624 4.550 -0.001 0.000 0.257 69 Y C 1.540 177.370 175.900 -0.117 0.000 1.055 69 Y CA -0.227 57.726 58.100 -0.245 0.000 1.319 69 Y CB 0.079 38.250 38.460 -0.482 0.000 1.481 69 Y HN -0.069 nan 8.280 nan 0.000 0.471 70 F N 0.511 120.554 119.950 0.156 0.000 2.113 70 F HA -0.078 4.448 4.527 -0.003 0.000 0.297 70 F C 2.492 178.320 175.800 0.047 0.000 1.103 70 F CA 0.971 59.018 58.000 0.078 0.000 1.248 70 F CB -1.378 37.653 39.000 0.052 0.000 0.999 70 F HN 0.047 nan 8.300 nan 0.000 0.475 71 A N 0.738 123.691 122.820 0.222 0.000 1.873 71 A HA -0.164 4.155 4.320 -0.002 0.000 0.218 71 A C 0.023 177.657 177.584 0.084 0.000 1.193 71 A CA 1.931 54.045 52.037 0.128 0.000 0.629 71 A CB -2.121 16.932 19.000 0.088 0.000 0.826 71 A HN 0.249 nan 8.150 nan 0.000 0.447 72 P HA -0.098 nan 4.420 nan 0.000 0.218 72 P C 1.498 178.822 177.300 0.041 0.000 1.148 72 P CA 1.853 64.965 63.100 0.019 0.000 0.822 72 P CB -0.067 31.615 31.700 -0.031 0.000 0.784 73 A N -1.425 121.445 122.820 0.082 0.000 2.067 73 A HA 0.005 4.323 4.320 -0.002 0.000 0.217 73 A C 1.948 179.579 177.584 0.080 0.000 1.156 73 A CA 0.988 53.080 52.037 0.091 0.000 0.683 73 A CB -1.080 18.009 19.000 0.147 0.000 0.808 73 A HN 0.145 nan 8.150 nan 0.000 0.455 74 L N -0.720 120.553 121.223 0.083 0.000 2.515 74 L HA 0.293 4.632 4.340 -0.002 0.000 0.223 74 L C 0.244 177.140 176.870 0.042 0.000 1.079 74 L CA -0.232 54.643 54.840 0.058 0.000 0.857 74 L CB -0.151 41.944 42.059 0.059 0.000 1.050 74 L HN 0.180 nan 8.230 nan 0.000 0.476 75 I N 1.099 121.696 120.570 0.044 0.000 2.775 75 I HA -0.023 4.146 4.170 -0.002 0.000 0.290 75 I C 1.407 177.538 176.117 0.023 0.000 1.203 75 I CA 1.305 62.625 61.300 0.033 0.000 1.433 75 I CB 0.415 38.431 38.000 0.028 0.000 1.354 75 I HN 0.385 nan 8.210 nan 0.000 0.579 76 G N 5.056 113.867 108.800 0.019 0.000 2.259 76 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.217 76 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.217 76 G C 0.152 175.058 174.900 0.008 0.000 1.001 76 G CA -0.555 44.552 45.100 0.012 0.000 0.627 76 G HN 0.434 nan 8.290 nan 0.000 0.501 77 L N 2.048 123.277 121.223 0.009 0.000 2.439 77 L HA 0.578 4.917 4.340 -0.002 0.000 0.261 77 L C 1.527 178.392 176.870 -0.008 0.000 1.153 77 L CA 0.061 54.901 54.840 0.000 0.000 0.808 77 L CB 1.070 43.129 42.059 0.001 0.000 1.126 77 L HN 0.440 nan 8.230 nan 0.000 0.460 78 T N -1.693 112.850 114.554 -0.019 0.000 2.912 78 T HA 0.360 4.708 4.350 -0.002 0.000 0.280 78 T C 0.980 175.649 174.700 -0.052 0.000 0.989 78 T CA -0.847 61.236 62.100 -0.029 0.000 0.995 78 T CB 0.913 69.762 68.868 -0.031 0.000 1.077 78 T HN 0.458 nan 8.240 nan 0.000 0.531 79 L N 0.808 121.991 121.223 -0.067 0.000 2.622 79 L HA 0.087 4.426 4.340 -0.002 0.000 0.233 79 L C 1.912 178.684 176.870 -0.163 0.000 1.156 79 L CA 0.836 55.608 54.840 -0.113 0.000 0.866 79 L CB -0.737 41.259 42.059 -0.105 0.000 0.980 79 L HN 0.948 nan 8.230 nan 0.000 0.448 80 T N -4.815 109.667 114.554 -0.119 0.000 3.269 80 T HA 0.219 4.568 4.350 -0.002 0.000 0.269 80 T C 0.534 175.179 174.700 -0.090 0.000 0.993 80 T CA -0.370 61.655 62.100 -0.124 0.000 0.909 80 T CB 0.083 68.896 68.868 -0.091 0.000 1.115 80 T HN 0.221 nan 8.240 nan 0.000 0.543 81 E N 0.584 120.733 120.200 -0.084 0.000 3.575 81 E HA 0.273 4.622 4.350 -0.002 0.000 0.201 81 E C 1.226 177.797 176.600 -0.048 0.000 0.999 81 E CA -0.338 56.032 56.400 -0.050 0.000 1.315 81 E CB 0.509 30.192 29.700 -0.029 0.000 1.146 81 E HN 0.324 nan 8.360 nan 0.000 0.453 82 R N 0.723 121.173 120.500 -0.083 0.000 2.105 82 R HA -0.131 4.208 4.340 -0.002 0.000 0.239 82 R C 1.560 177.871 176.300 0.019 0.000 1.135 82 R CA 1.020 57.083 56.100 -0.062 0.000 0.967 82 R CB 0.119 30.343 30.300 -0.127 0.000 0.861 82 R HN 0.129 nan 8.270 nan 0.000 0.442 83 E N 0.200 120.408 120.200 0.013 0.000 2.274 83 E HA -0.089 4.260 4.350 -0.002 0.000 0.194 83 E C 2.055 178.703 176.600 0.079 0.000 0.996 83 E CA 0.727 57.157 56.400 0.049 0.000 0.840 83 E CB 0.085 29.796 29.700 0.018 0.000 0.772 83 E HN 0.159 nan 8.360 nan 0.000 0.491 84 V N 1.278 121.218 119.914 0.043 0.000 2.379 84 V HA -0.173 3.945 4.120 -0.002 0.000 0.245 84 V C 2.429 178.548 176.094 0.042 0.000 1.044 84 V CA 1.632 63.955 62.300 0.038 0.000 1.036 84 V CB -0.770 31.064 31.823 0.019 0.000 0.664 84 V HN 0.214 nan 8.190 nan 0.000 0.453 85 A N -0.737 122.104 122.820 0.035 0.000 1.902 85 A HA -0.288 4.031 4.320 -0.002 0.000 0.217 85 A C 2.258 179.854 177.584 0.019 0.000 1.181 85 A CA 1.986 54.033 52.037 0.018 0.000 0.623 85 A CB -0.909 18.092 19.000 0.002 0.000 0.818 85 A HN 0.695 nan 8.150 nan 0.000 0.443 86 H N -0.112 118.938 119.070 -0.033 0.000 2.321 86 H HA -0.113 4.441 4.556 -0.003 0.000 0.300 86 H C 1.991 177.301 175.328 -0.029 0.000 1.087 86 H CA 2.108 58.134 56.048 -0.037 0.000 1.319 86 H CB -0.108 29.649 29.762 -0.008 0.000 1.379 86 H HN 0.438 nan 8.280 nan 0.000 0.501 87 T N 0.904 115.494 114.554 0.061 0.000 2.777 87 T HA -0.070 4.278 4.350 -0.002 0.000 0.266 87 T C 2.218 176.906 174.700 -0.020 0.000 1.040 87 T CA 1.035 63.145 62.100 0.016 0.000 1.141 87 T CB -0.032 68.876 68.868 0.066 0.000 0.868 87 T HN 0.379 nan 8.240 nan 0.000 0.444 88 R N 0.540 121.042 120.500 0.002 0.000 2.075 88 R HA 0.109 4.447 4.340 -0.002 0.000 0.232 88 R C 2.592 178.914 176.300 0.037 0.000 1.126 88 R CA 1.214 57.332 56.100 0.029 0.000 0.963 88 R CB -0.320 30.009 30.300 0.049 0.000 0.858 88 R HN 0.385 nan 8.270 nan 0.000 0.435 89 M N 0.021 119.595 119.600 -0.043 0.000 2.229 89 M HA -0.076 4.403 4.480 -0.002 0.000 0.264 89 M C 2.338 178.603 176.300 -0.058 0.000 1.063 89 M CA 1.337 56.581 55.300 -0.093 0.000 1.114 89 M CB -0.207 32.129 32.600 -0.440 0.000 1.387 89 M HN 0.210 nan 8.290 nan 0.000 0.420 90 A N 0.067 122.798 122.820 -0.149 0.000 2.125 90 A HA -0.104 4.215 4.320 -0.002 0.000 0.219 90 A C 2.026 179.584 177.584 -0.043 0.000 1.156 90 A CA 1.055 53.007 52.037 -0.142 0.000 0.671 90 A CB -0.490 18.386 19.000 -0.207 0.000 0.794 90 A HN 0.334 nan 8.150 nan 0.000 0.459 91 R N 0.106 120.608 120.500 0.004 0.000 2.189 91 R HA -0.027 4.311 4.340 -0.002 0.000 0.223 91 R C -0.079 176.231 176.300 0.016 0.000 1.092 91 R CA 0.814 56.925 56.100 0.019 0.000 0.989 91 R CB -0.815 29.511 30.300 0.043 0.000 0.876 91 R HN 0.407 nan 8.270 nan 0.000 0.457 92 T N 1.317 115.903 114.554 0.053 0.000 2.795 92 T HA 0.315 4.663 4.350 -0.002 0.000 0.282 92 T C 0.053 174.759 174.700 0.010 0.000 0.980 92 T CA -0.422 61.685 62.100 0.013 0.000 1.012 92 T CB 2.500 71.403 68.868 0.058 0.000 0.936 92 T HN -0.257 nan 8.240 nan 0.000 0.457 93 V N 3.520 123.412 119.914 -0.036 0.000 2.834 93 V HA 0.594 4.713 4.120 -0.002 0.000 0.301 93 V C 1.384 177.460 176.094 -0.031 0.000 1.066 93 V CA 0.820 63.099 62.300 -0.035 0.000 1.052 93 V CB 0.546 32.345 31.823 -0.041 0.000 1.021 93 V HN 1.243 nan 8.190 nan 0.000 0.480 94 G N 3.541 112.320 108.800 -0.035 0.000 2.566 94 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.280 94 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.280 94 G C 0.229 175.108 174.900 -0.034 0.000 1.225 94 G CA 0.191 45.266 45.100 -0.041 0.000 0.966 94 G HN 1.193 nan 8.290 nan 0.000 0.560 95 N N 0.019 118.700 118.700 -0.032 0.000 2.705 95 N HA -0.165 4.573 4.740 -0.002 0.000 0.255 95 N C -0.913 174.553 175.510 -0.074 0.000 1.008 95 N CA 1.160 54.208 53.050 -0.003 0.000 0.742 95 N CB -0.490 38.073 38.487 0.126 0.000 0.906 95 N HN 0.576 nan 8.380 nan 0.000 0.541 96 P HA -0.233 nan 4.420 nan 0.000 0.214 96 P C 1.604 178.717 177.300 -0.311 0.000 1.163 96 P CA 2.255 65.151 63.100 -0.340 0.000 0.883 96 P CB -0.218 31.100 31.700 -0.638 0.000 0.788 97 T N -2.602 111.774 114.554 -0.297 0.000 2.915 97 T HA 0.066 4.415 4.350 -0.002 0.000 0.269 97 T C 2.114 176.735 174.700 -0.131 0.000 1.071 97 T CA 1.143 63.117 62.100 -0.210 0.000 1.132 97 T CB -1.060 67.714 68.868 -0.157 0.000 0.878 97 T HN 0.052 nan 8.240 nan 0.000 0.479 98 A N 2.318 125.098 122.820 -0.067 0.000 1.877 98 A HA -0.029 4.290 4.320 -0.002 0.000 0.216 98 A C 2.448 179.982 177.584 -0.083 0.000 1.186 98 A CA 1.585 53.635 52.037 0.022 0.000 0.620 98 A CB -0.564 18.556 19.000 0.199 0.000 0.822 98 A HN 0.580 nan 8.150 nan 0.000 0.443 99 K N -0.281 119.997 120.400 -0.203 0.000 2.025 99 K HA -0.027 4.292 4.320 -0.002 0.000 0.207 99 K C 2.339 178.781 176.600 -0.263 0.000 1.049 99 K CA 1.113 57.165 56.287 -0.392 0.000 0.933 99 K CB -0.349 31.911 32.500 -0.401 0.000 0.714 99 K HN 0.421 nan 8.250 nan 0.000 0.438 100 A N 1.664 124.347 122.820 -0.228 0.000 1.902 100 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 100 A C 2.401 179.855 177.584 -0.217 0.000 1.181 100 A CA 1.935 53.832 52.037 -0.233 0.000 0.623 100 A CB -0.768 18.075 19.000 -0.261 0.000 0.818 100 A HN 0.343 nan 8.150 nan 0.000 0.443 101 A N -0.089 122.633 122.820 -0.163 0.000 1.902 101 A HA -0.097 4.222 4.320 -0.002 0.000 0.217 101 A C 2.134 179.674 177.584 -0.074 0.000 1.181 101 A CA 1.556 53.527 52.037 -0.110 0.000 0.623 101 A CB -0.605 18.364 19.000 -0.053 0.000 0.818 101 A HN 0.509 nan 8.150 nan 0.000 0.443 102 I N -0.430 120.094 120.570 -0.077 0.000 2.179 102 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 102 I C 2.321 178.423 176.117 -0.024 0.000 1.088 102 I CA 1.940 63.212 61.300 -0.046 0.000 1.357 102 I CB -0.437 37.509 38.000 -0.090 0.000 1.051 102 I HN 0.423 nan 8.210 nan 0.000 0.409 103 D N 0.933 121.306 120.400 -0.045 0.000 2.104 103 D HA -0.216 4.422 4.640 -0.002 0.000 0.194 103 D C 2.323 178.734 176.300 0.184 0.000 0.994 103 D CA 1.632 55.674 54.000 0.069 0.000 0.830 103 D CB 0.021 40.853 40.800 0.053 0.000 0.959 103 D HN 0.186 nan 8.370 nan 0.000 0.452 104 M N -0.127 119.439 119.600 -0.057 0.000 2.175 104 M HA -0.035 4.443 4.480 -0.002 0.000 0.264 104 M C 2.341 178.745 176.300 0.174 0.000 1.063 104 M CA 1.254 56.490 55.300 -0.105 0.000 1.119 104 M CB -0.177 32.095 32.600 -0.547 0.000 1.377 104 M HN 0.118 nan 8.290 nan 0.000 0.415 105 A N 0.324 123.195 122.820 0.085 0.000 1.930 105 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 105 A C 2.136 179.787 177.584 0.111 0.000 1.175 105 A CA 1.353 53.443 52.037 0.088 0.000 0.627 105 A CB -0.536 18.488 19.000 0.040 0.000 0.815 105 A HN 0.436 nan 8.150 nan 0.000 0.443 106 M N -2.451 117.218 119.600 0.113 0.000 2.132 106 M HA -0.173 4.306 4.480 -0.002 0.000 0.263 106 M C 2.106 178.460 176.300 0.090 0.000 1.065 106 M CA 1.450 56.785 55.300 0.058 0.000 1.122 106 M CB -0.351 32.248 32.600 -0.003 0.000 1.365 106 M HN 0.644 nan 8.290 nan 0.000 0.411 107 W N 0.915 122.291 121.300 0.126 0.000 2.388 107 W HA -0.201 4.458 4.660 -0.002 0.000 0.294 107 W C 2.148 178.740 176.519 0.121 0.000 1.212 107 W CA 1.508 58.953 57.345 0.168 0.000 1.271 107 W CB -0.446 29.242 29.460 0.381 0.000 1.126 107 W HN 0.305 nan 8.180 nan 0.000 0.535 108 D N -0.219 120.397 120.400 0.360 0.000 2.097 108 D HA -0.181 4.458 4.640 -0.002 0.000 0.195 108 D C 2.188 178.560 176.300 0.120 0.000 0.989 108 D CA 2.072 56.200 54.000 0.215 0.000 0.827 108 D CB -0.500 40.400 40.800 0.166 0.000 0.966 108 D HN -0.009 nan 8.370 nan 0.000 0.456 109 A N 0.042 122.912 122.820 0.084 0.000 1.902 109 A HA -0.097 4.221 4.320 -0.002 0.000 0.217 109 A C 2.200 179.796 177.584 0.021 0.000 1.181 109 A CA 1.432 53.487 52.037 0.031 0.000 0.623 109 A CB -0.914 18.090 19.000 0.006 0.000 0.818 109 A HN 0.388 nan 8.150 nan 0.000 0.443 110 L N 0.147 121.380 121.223 0.015 0.000 2.017 110 L HA -0.033 4.306 4.340 -0.002 0.000 0.208 110 L C 2.418 179.299 176.870 0.019 0.000 1.073 110 L CA 2.428 57.254 54.840 -0.024 0.000 0.745 110 L CB -1.120 40.867 42.059 -0.120 0.000 0.894 110 L HN 0.298 nan 8.230 nan 0.000 0.432 111 G N -1.511 107.335 108.800 0.077 0.000 2.440 111 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.218 111 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.218 111 G C 1.469 176.392 174.900 0.038 0.000 1.154 111 G CA 0.819 45.962 45.100 0.072 0.000 0.767 111 G HN 0.557 nan 8.290 nan 0.000 0.552 112 Q N 0.297 120.118 119.800 0.035 0.000 2.084 112 Q HA -0.062 4.277 4.340 -0.002 0.000 0.202 112 Q C 2.990 178.995 176.000 0.009 0.000 0.978 112 Q CA 1.478 57.292 55.803 0.018 0.000 0.844 112 Q CB -0.121 28.626 28.738 0.015 0.000 0.898 112 Q HN 0.453 nan 8.270 nan 0.000 0.426 113 S N 0.734 116.437 115.700 0.006 0.000 2.402 113 S HA -0.042 4.427 4.470 -0.002 0.000 0.229 113 S C 1.691 176.289 174.600 -0.004 0.000 1.021 113 S CA 0.866 59.065 58.200 -0.002 0.000 0.974 113 S CB 0.033 63.226 63.200 -0.010 0.000 0.800 113 S HN 0.292 nan 8.310 nan 0.000 0.484 114 L N 0.041 121.264 121.223 -0.001 0.000 2.640 114 L HA 0.344 4.683 4.340 -0.002 0.000 0.230 114 L C 0.296 177.166 176.870 0.001 0.000 1.123 114 L CA -0.110 54.728 54.840 -0.002 0.000 0.900 114 L CB -0.074 41.984 42.059 -0.002 0.000 1.146 114 L HN 0.111 nan 8.230 nan 0.000 0.484 115 R N 0.583 121.085 120.500 0.004 0.000 3.423 115 R HA -0.132 4.207 4.340 -0.002 0.000 0.271 115 R C -0.875 175.426 176.300 0.001 0.000 1.093 115 R CA 0.429 56.530 56.100 0.002 0.000 0.730 115 R CB -2.058 28.241 30.300 -0.002 0.000 1.190 115 R HN 0.286 nan 8.270 nan 0.000 0.437 116 L N -0.102 121.125 121.223 0.008 0.000 2.388 116 L HA 0.443 4.781 4.340 -0.002 0.000 0.264 116 L C 0.759 177.635 176.870 0.009 0.000 0.998 116 L CA -0.945 53.898 54.840 0.005 0.000 0.817 116 L CB 2.220 44.286 42.059 0.011 0.000 1.338 116 L HN 0.171 nan 8.230 nan 0.000 0.414 117 S N 0.463 116.155 115.700 -0.012 0.000 2.592 117 S HA 0.245 4.713 4.470 -0.002 0.000 0.271 117 S C 1.010 175.585 174.600 -0.041 0.000 1.326 117 S CA -0.833 57.352 58.200 -0.026 0.000 1.024 117 S CB 1.692 64.863 63.200 -0.049 0.000 0.921 117 S HN 0.342 nan 8.310 nan 0.000 0.527 118 V N 2.091 121.963 119.914 -0.071 0.000 2.343 118 V HA -0.159 3.959 4.120 -0.002 0.000 0.247 118 V C 2.910 178.819 176.094 -0.309 0.000 1.051 118 V CA 2.309 64.506 62.300 -0.171 0.000 1.036 118 V CB -1.258 30.355 31.823 -0.351 0.000 0.654 118 V HN 1.063 nan 8.190 nan 0.000 0.451 119 S N 0.391 115.923 115.700 -0.280 0.000 2.359 119 S HA -0.298 4.171 4.470 -0.002 0.000 0.223 119 S C 2.079 176.514 174.600 -0.275 0.000 1.039 119 S CA 2.295 60.313 58.200 -0.304 0.000 1.042 119 S CB -0.358 62.715 63.200 -0.211 0.000 0.915 119 S HN 0.886 nan 8.310 nan 0.000 0.439 120 E N 0.188 120.282 120.200 -0.177 0.000 2.106 120 E HA -0.138 4.211 4.350 -0.002 0.000 0.192 120 E C 2.208 178.734 176.600 -0.123 0.000 0.984 120 E CA 1.156 57.469 56.400 -0.145 0.000 0.806 120 E CB -0.458 29.188 29.700 -0.091 0.000 0.750 120 E HN 0.552 nan 8.360 nan 0.000 0.458 121 M N 0.649 120.205 119.600 -0.073 0.000 2.213 121 M HA -0.074 4.404 4.480 -0.002 0.000 0.263 121 M C 2.271 178.561 176.300 -0.016 0.000 1.062 121 M CA 1.257 56.575 55.300 0.030 0.000 1.105 121 M CB -0.166 32.560 32.600 0.211 0.000 1.385 121 M HN 0.163 nan 8.290 nan 0.000 0.417 122 L N -1.217 119.874 121.223 -0.219 0.000 2.313 122 L HA -0.005 4.334 4.340 -0.002 0.000 0.214 122 L C 1.758 178.327 176.870 -0.501 0.000 1.119 122 L CA 1.002 55.620 54.840 -0.369 0.000 0.809 122 L CB -0.174 41.513 42.059 -0.620 0.000 0.933 122 L HN 0.574 nan 8.230 nan 0.000 0.449 123 G N -2.598 105.935 108.800 -0.445 0.000 3.751 123 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.216 123 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.216 123 G C 0.873 175.593 174.900 -0.301 0.000 0.911 123 G CA -0.130 44.709 45.100 -0.435 0.000 0.869 123 G HN 0.253 nan 8.290 nan 0.000 0.462 124 G N 0.124 108.735 108.800 -0.316 0.000 2.356 124 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.296 124 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.296 124 G C 0.752 175.556 174.900 -0.160 0.000 1.022 124 G CA 1.223 46.197 45.100 -0.211 0.000 0.961 124 G HN 1.240 nan 8.290 nan 0.000 0.510 125 Y N -0.005 120.131 120.300 -0.273 0.000 2.181 125 Y HA 0.200 4.749 4.550 -0.001 0.000 0.288 125 Y C 1.806 177.625 175.900 -0.136 0.000 1.146 125 Y CA 2.447 60.436 58.100 -0.184 0.000 1.164 125 Y CB 0.310 38.666 38.460 -0.173 0.000 0.982 125 Y HN 0.479 nan 8.280 nan 0.000 0.515 126 T N -1.819 112.652 114.554 -0.140 0.000 2.754 126 T HA 0.241 4.590 4.350 -0.002 0.000 0.296 126 T C -0.593 174.031 174.700 -0.127 0.000 1.205 126 T CA -0.165 61.829 62.100 -0.177 0.000 1.009 126 T CB 1.214 70.026 68.868 -0.093 0.000 1.368 126 T HN 0.273 nan 8.240 nan 0.000 0.509 127 D N 0.144 120.470 120.400 -0.124 0.000 2.433 127 D HA 0.192 4.831 4.640 -0.002 0.000 0.211 127 D C 0.548 176.755 176.300 -0.154 0.000 1.114 127 D CA -0.235 53.703 54.000 -0.102 0.000 0.837 127 D CB 0.273 41.042 40.800 -0.052 0.000 0.984 127 D HN 0.725 nan 8.370 nan 0.000 0.505 128 R N -1.539 118.843 120.500 -0.196 0.000 2.733 128 R HA 0.657 4.996 4.340 -0.002 0.000 0.272 128 R C -1.531 174.687 176.300 -0.137 0.000 1.029 128 R CA -0.917 55.022 56.100 -0.268 0.000 0.888 128 R CB 0.951 30.863 30.300 -0.648 0.000 1.251 128 R HN -0.070 nan 8.270 nan 0.000 0.464 129 M N 1.005 120.549 119.600 -0.093 0.000 2.501 129 M HA 0.502 4.980 4.480 -0.002 0.000 0.293 129 M C -0.526 175.765 176.300 -0.015 0.000 1.192 129 M CA -1.000 54.284 55.300 -0.026 0.000 0.886 129 M CB 3.027 35.638 32.600 0.019 0.000 1.710 129 M HN 0.497 nan 8.290 nan 0.000 0.457 130 R N 0.611 121.113 120.500 0.003 0.000 2.582 130 R HA 0.529 4.868 4.340 -0.002 0.000 0.271 130 R C -0.967 175.343 176.300 0.017 0.000 1.078 130 R CA -0.394 55.711 56.100 0.007 0.000 1.127 130 R CB 0.890 31.198 30.300 0.013 0.000 1.038 130 R HN 0.399 nan 8.270 nan 0.000 0.500 131 V N 1.255 121.169 119.914 -0.001 0.000 2.483 131 V HA 0.244 4.363 4.120 -0.002 0.000 0.295 131 V C -0.028 176.028 176.094 -0.063 0.000 1.035 131 V CA -0.400 61.893 62.300 -0.012 0.000 0.896 131 V CB 1.710 33.525 31.823 -0.014 0.000 0.986 131 V HN 0.746 nan 8.190 nan 0.000 0.447 132 S N 2.785 118.463 115.700 -0.037 0.000 2.473 132 S HA 0.579 5.048 4.470 -0.002 0.000 0.307 132 S C -1.049 173.506 174.600 -0.076 0.000 1.094 132 S CA -0.534 57.625 58.200 -0.068 0.000 1.070 132 S CB 0.702 63.953 63.200 0.085 0.000 1.019 132 S HN 0.882 nan 8.310 nan 0.000 0.480 133 H N 3.980 122.891 119.070 -0.266 0.000 2.457 133 H HA 0.546 5.101 4.556 -0.002 0.000 0.335 133 H C -0.341 174.972 175.328 -0.024 0.000 1.115 133 H CA -0.572 55.398 56.048 -0.130 0.000 1.219 133 H CB 0.994 30.713 29.762 -0.072 0.000 1.471 133 H HN 0.614 nan 8.280 nan 0.000 0.491 134 M N 5.896 125.178 119.600 -0.531 0.000 2.120 134 M HA 0.203 4.682 4.480 -0.002 0.000 0.354 134 M C -0.768 175.360 176.300 -0.286 0.000 1.287 134 M CA -0.268 54.820 55.300 -0.354 0.000 1.103 134 M CB 0.894 33.282 32.600 -0.354 0.000 1.623 134 M HN 0.372 nan 8.290 nan 0.000 0.471 135 L N 3.457 124.645 121.223 -0.058 0.000 2.255 135 L HA 0.444 4.782 4.340 -0.002 0.000 0.289 135 L C 0.873 177.733 176.870 -0.016 0.000 1.046 135 L CA -0.511 54.350 54.840 0.035 0.000 0.816 135 L CB 0.806 42.907 42.059 0.070 0.000 1.197 135 L HN 0.800 nan 8.230 nan 0.000 0.427 136 G N 2.238 111.028 108.800 -0.017 0.000 2.599 136 G HA2 0.304 4.262 3.960 -0.002 0.000 0.264 136 G HA3 0.304 4.262 3.960 -0.002 0.000 0.264 136 G C -0.216 174.737 174.900 0.087 0.000 1.200 136 G CA -0.574 44.495 45.100 -0.052 0.000 0.896 136 G HN 0.214 nan 8.290 nan 0.000 0.536 137 F N 0.393 120.331 119.950 -0.021 0.000 2.628 137 F HA 0.319 4.844 4.527 -0.003 0.000 0.362 137 F C 0.877 176.664 175.800 -0.023 0.000 1.148 137 F CA -0.061 57.919 58.000 -0.033 0.000 1.352 137 F CB 0.407 39.371 39.000 -0.060 0.000 1.081 137 F HN 0.380 nan 8.300 nan 0.000 0.605 138 D N -0.138 120.369 120.400 0.179 0.000 2.972 138 D HA 0.039 4.678 4.640 -0.002 0.000 0.294 138 D C -1.730 174.596 176.300 0.045 0.000 1.211 138 D CA -0.638 53.416 54.000 0.089 0.000 0.732 138 D CB 1.121 41.969 40.800 0.080 0.000 1.257 138 D HN 0.239 nan 8.370 nan 0.000 0.435 139 D N 1.367 121.784 120.400 0.028 0.000 2.506 139 D HA 0.107 4.746 4.640 -0.002 0.000 0.234 139 D C -1.399 174.909 176.300 0.014 0.000 1.143 139 D CA -0.695 53.312 54.000 0.012 0.000 0.871 139 D CB 0.484 41.291 40.800 0.011 0.000 1.190 139 D HN 0.100 nan 8.370 nan 0.000 0.459 140 P HA -0.216 nan 4.420 nan 0.000 0.215 140 P C 1.611 178.915 177.300 0.006 0.000 1.163 140 P CA 1.508 64.613 63.100 0.008 0.000 0.894 140 P CB 0.057 31.758 31.700 0.001 0.000 0.791 141 V N -1.977 117.938 119.914 0.001 0.000 2.490 141 V HA -0.241 3.878 4.120 -0.002 0.000 0.250 141 V C 1.921 178.017 176.094 0.003 0.000 1.061 141 V CA 1.776 64.074 62.300 -0.003 0.000 1.064 141 V CB -1.461 30.359 31.823 -0.005 0.000 0.670 141 V HN 0.079 nan 8.190 nan 0.000 0.461 142 K N -0.204 120.203 120.400 0.012 0.000 2.155 142 K HA 0.094 4.413 4.320 -0.002 0.000 0.203 142 K C 2.209 178.824 176.600 0.025 0.000 1.052 142 K CA 1.692 57.992 56.287 0.020 0.000 0.948 142 K CB -0.271 32.245 32.500 0.028 0.000 0.728 142 K HN 0.465 nan 8.250 nan 0.000 0.448 143 M N 0.412 120.028 119.600 0.026 0.000 2.132 143 M HA -0.135 4.343 4.480 -0.002 0.000 0.263 143 M C 2.161 178.462 176.300 0.002 0.000 1.065 143 M CA 1.214 56.530 55.300 0.026 0.000 1.122 143 M CB -0.129 32.493 32.600 0.038 0.000 1.365 143 M HN -0.083 nan 8.290 nan 0.000 0.411 144 V N 0.366 120.283 119.914 0.005 0.000 2.358 144 V HA -0.217 3.902 4.120 -0.002 0.000 0.246 144 V C 2.624 178.729 176.094 0.019 0.000 1.047 144 V CA 1.919 64.224 62.300 0.009 0.000 1.035 144 V CB -1.207 30.605 31.823 -0.019 0.000 0.658 144 V HN 0.500 nan 8.190 nan 0.000 0.452 145 A N 0.072 122.898 122.820 0.009 0.000 1.933 145 A HA -0.251 4.067 4.320 -0.002 0.000 0.218 145 A C 2.197 179.798 177.584 0.029 0.000 1.175 145 A CA 2.040 54.088 52.037 0.018 0.000 0.628 145 A CB -0.460 18.548 19.000 0.013 0.000 0.814 145 A HN 0.559 nan 8.150 nan 0.000 0.444 146 E N 0.329 120.541 120.200 0.019 0.000 2.072 146 E HA -0.043 4.306 4.350 -0.002 0.000 0.191 146 E C 1.995 178.585 176.600 -0.018 0.000 0.985 146 E CA 1.567 57.980 56.400 0.021 0.000 0.801 146 E CB -0.469 29.257 29.700 0.042 0.000 0.750 146 E HN 0.454 nan 8.360 nan 0.000 0.452 147 A N 0.687 123.438 122.820 -0.114 0.000 1.902 147 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 147 A C 2.235 179.757 177.584 -0.104 0.000 1.181 147 A CA 1.799 53.583 52.037 -0.423 0.000 0.623 147 A CB -0.721 17.888 19.000 -0.651 0.000 0.818 147 A HN 0.447 nan 8.150 nan 0.000 0.443 148 E N -0.419 119.891 120.200 0.182 0.000 2.077 148 E HA -0.231 4.117 4.350 -0.002 0.000 0.193 148 E C 2.292 178.983 176.600 0.153 0.000 0.989 148 E CA 1.166 57.752 56.400 0.310 0.000 0.800 148 E CB -0.151 29.677 29.700 0.213 0.000 0.746 148 E HN 0.594 nan 8.360 nan 0.000 0.452 149 R N 0.462 121.015 120.500 0.088 0.000 2.073 149 R HA -0.142 4.197 4.340 -0.002 0.000 0.234 149 R C 2.380 178.719 176.300 0.065 0.000 1.134 149 R CA 1.705 57.837 56.100 0.055 0.000 0.952 149 R CB -0.303 30.022 30.300 0.041 0.000 0.850 149 R HN 0.242 nan 8.270 nan 0.000 0.433 150 I N 0.240 120.875 120.570 0.109 0.000 2.286 150 I HA -0.254 3.915 4.170 -0.002 0.000 0.248 150 I C 2.809 179.066 176.117 0.233 0.000 1.115 150 I CA 1.250 62.668 61.300 0.197 0.000 1.392 150 I CB -0.294 37.772 38.000 0.111 0.000 1.065 150 I HN 0.256 nan 8.210 nan 0.000 0.418 151 R N 0.836 121.480 120.500 0.240 0.000 2.075 151 R HA -0.150 4.189 4.340 -0.002 0.000 0.232 151 R C 2.192 178.551 176.300 0.100 0.000 1.126 151 R CA 1.271 57.479 56.100 0.181 0.000 0.963 151 R CB 0.042 30.421 30.300 0.131 0.000 0.858 151 R HN 0.217 nan 8.270 nan 0.000 0.435 152 E N -0.274 119.975 120.200 0.082 0.000 2.107 152 E HA -0.090 4.259 4.350 -0.002 0.000 0.191 152 E C 1.933 178.501 176.600 -0.052 0.000 0.982 152 E CA 1.591 58.010 56.400 0.032 0.000 0.809 152 E CB -0.195 29.528 29.700 0.038 0.000 0.756 152 E HN 0.364 nan 8.360 nan 0.000 0.459 153 T N 0.169 114.640 114.554 -0.139 0.000 2.770 153 T HA -0.099 4.250 4.350 -0.002 0.000 0.263 153 T C 1.265 175.656 174.700 -0.515 0.000 1.039 153 T CA 1.149 63.005 62.100 -0.407 0.000 1.142 153 T CB -0.214 68.238 68.868 -0.694 0.000 0.868 153 T HN 0.190 nan 8.240 nan 0.000 0.435 154 Y N -0.056 120.240 120.300 -0.006 0.000 2.444 154 Y HA 0.456 5.005 4.550 -0.002 0.000 0.249 154 Y C 1.858 177.754 175.900 -0.007 0.000 1.134 154 Y CA -0.348 57.746 58.100 -0.011 0.000 1.261 154 Y CB 0.141 38.578 38.460 -0.040 0.000 1.143 154 Y HN 0.300 nan 8.280 nan 0.000 0.523 155 G N 1.136 109.995 108.800 0.099 0.000 2.148 155 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.254 155 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.254 155 G C 0.150 175.069 174.900 0.033 0.000 0.981 155 G CA 0.041 45.179 45.100 0.063 0.000 0.670 155 G HN 0.328 nan 8.290 nan 0.000 0.528 156 I N 0.630 121.212 120.570 0.020 0.000 2.587 156 I HA 0.092 4.260 4.170 -0.002 0.000 0.284 156 I C 1.152 177.138 176.117 -0.218 0.000 1.134 156 I CA 0.538 61.761 61.300 -0.128 0.000 1.410 156 I CB 0.482 38.350 38.000 -0.219 0.000 1.392 156 I HN 0.210 nan 8.210 nan 0.000 0.545 157 N N 3.185 121.757 118.700 -0.214 0.000 2.204 157 N HA 0.128 4.867 4.740 -0.002 0.000 0.219 157 N C -0.768 174.629 175.510 -0.189 0.000 1.151 157 N CA -0.037 52.920 53.050 -0.154 0.000 0.867 157 N CB 0.771 39.231 38.487 -0.045 0.000 1.043 157 N HN 0.522 nan 8.380 nan 0.000 0.516 158 T N 0.382 114.698 114.554 -0.395 0.000 2.881 158 T HA 0.456 4.804 4.350 -0.002 0.000 0.290 158 T C -1.260 173.129 174.700 -0.518 0.000 1.000 158 T CA -0.338 61.630 62.100 -0.220 0.000 0.978 158 T CB 1.228 70.089 68.868 -0.012 0.000 0.997 158 T HN -0.102 nan 8.240 nan 0.000 0.443 159 F N 1.844 121.812 119.950 0.031 0.000 2.556 159 F HA 0.540 5.065 4.527 -0.003 0.000 0.314 159 F C 0.216 175.864 175.800 -0.254 0.000 1.106 159 F CA -1.064 56.898 58.000 -0.062 0.000 0.911 159 F CB 2.093 41.062 39.000 -0.051 0.000 1.190 159 F HN 0.270 nan 8.300 nan 0.000 0.448 160 K N 3.385 123.622 120.400 -0.270 0.000 2.316 160 K HA 0.609 4.928 4.320 -0.002 0.000 0.267 160 K C -1.389 175.046 176.600 -0.274 0.000 1.025 160 K CA -0.428 55.451 56.287 -0.680 0.000 0.896 160 K CB 0.981 32.926 32.500 -0.924 0.000 1.124 160 K HN 0.517 nan 8.250 nan 0.000 0.451 161 V N 5.210 125.023 119.914 -0.169 0.000 2.488 161 V HA 0.140 4.258 4.120 -0.002 0.000 0.277 161 V C 0.241 176.290 176.094 -0.074 0.000 1.046 161 V CA -0.587 61.678 62.300 -0.059 0.000 0.986 161 V CB 0.946 32.777 31.823 0.014 0.000 0.989 161 V HN 0.646 nan 8.190 nan 0.000 0.475 162 K N 4.550 124.921 120.400 -0.048 0.000 2.339 162 K HA 0.436 4.754 4.320 -0.002 0.000 0.286 162 K C -0.080 176.626 176.600 0.176 0.000 1.050 162 K CA 0.077 56.328 56.287 -0.060 0.000 0.956 162 K CB 1.402 33.766 32.500 -0.227 0.000 0.990 162 K HN 0.669 nan 8.250 nan 0.000 0.475 163 V N -1.549 118.394 119.914 0.047 0.000 3.119 163 V HA 0.898 5.017 4.120 -0.002 0.000 0.309 163 V C 0.668 176.562 176.094 -0.332 0.000 1.304 163 V CA -0.178 62.074 62.300 -0.080 0.000 1.057 163 V CB 1.289 32.924 31.823 -0.312 0.000 1.150 163 V HN 0.796 nan 8.190 nan 0.000 0.474 164 G N 0.059 108.235 108.800 -1.040 0.000 2.143 164 G HA2 -0.117 3.841 3.960 -0.002 0.000 0.175 164 G HA3 -0.117 3.841 3.960 -0.002 0.000 0.175 164 G C 0.071 174.731 174.900 -0.401 0.000 1.004 164 G CA 0.107 44.468 45.100 -1.231 0.000 0.671 164 G HN 0.856 nan 8.290 nan 0.000 0.512 165 R N -0.507 119.907 120.500 -0.144 0.000 2.691 165 R HA 0.819 5.157 4.340 -0.002 0.000 0.259 165 R C 0.196 176.633 176.300 0.229 0.000 1.048 165 R CA -0.703 55.351 56.100 -0.076 0.000 1.086 165 R CB 0.996 31.052 30.300 -0.406 0.000 1.166 165 R HN 0.185 nan 8.270 nan 0.000 0.526 166 R N 1.271 121.821 120.500 0.084 0.000 2.621 166 R HA 0.377 4.716 4.340 -0.002 0.000 0.292 166 R C -2.156 174.152 176.300 0.014 0.000 0.969 166 R CA -1.734 54.415 56.100 0.082 0.000 0.887 166 R CB 1.546 31.889 30.300 0.071 0.000 1.180 166 R HN 0.525 nan 8.270 nan 0.000 0.450 167 P HA 0.055 nan 4.420 nan 0.000 0.272 167 P C 0.769 178.086 177.300 0.029 0.000 1.240 167 P CA -0.402 62.701 63.100 0.004 0.000 0.791 167 P CB 0.899 32.589 31.700 -0.017 0.000 0.978 168 V N 0.987 120.880 119.914 -0.035 0.000 2.469 168 V HA -0.255 3.863 4.120 -0.002 0.000 0.251 168 V C 2.526 178.619 176.094 -0.002 0.000 1.064 168 V CA 1.905 64.157 62.300 -0.079 0.000 1.066 168 V CB -1.128 30.433 31.823 -0.436 0.000 0.667 168 V HN 0.528 nan 8.190 nan 0.000 0.461 169 Q N -0.431 119.351 119.800 -0.029 0.000 2.297 169 Q HA -0.172 4.167 4.340 -0.002 0.000 0.208 169 Q C 2.039 178.052 176.000 0.021 0.000 0.981 169 Q CA 1.346 57.144 55.803 -0.009 0.000 0.876 169 Q CB -0.593 28.132 28.738 -0.020 0.000 0.921 169 Q HN 0.660 nan 8.270 nan 0.000 0.446 170 L N 0.072 121.312 121.223 0.028 0.000 2.017 170 L HA -0.244 4.095 4.340 -0.002 0.000 0.208 170 L C 1.164 178.061 176.870 0.045 0.000 1.073 170 L CA 1.644 56.495 54.840 0.018 0.000 0.745 170 L CB -0.123 41.929 42.059 -0.012 0.000 0.894 170 L HN 0.212 nan 8.230 nan 0.000 0.432 171 D N -0.774 119.693 120.400 0.111 0.000 2.123 171 D HA -0.151 4.488 4.640 -0.002 0.000 0.200 171 D C 2.171 178.565 176.300 0.157 0.000 0.976 171 D CA 1.896 55.992 54.000 0.159 0.000 0.831 171 D CB -0.296 40.696 40.800 0.319 0.000 0.974 171 D HN 0.494 nan 8.370 nan 0.000 0.469 172 T N -0.735 113.907 114.554 0.147 0.000 2.881 172 T HA -0.005 4.343 4.350 -0.002 0.000 0.270 172 T C 2.060 176.801 174.700 0.068 0.000 1.068 172 T CA 1.262 63.425 62.100 0.104 0.000 1.131 172 T CB -0.184 68.716 68.868 0.054 0.000 0.871 172 T HN 0.076 nan 8.240 nan 0.000 0.479 173 A N 0.996 123.847 122.820 0.051 0.000 1.929 173 A HA 0.178 4.496 4.320 -0.002 0.000 0.216 173 A C 2.586 180.192 177.584 0.036 0.000 1.176 173 A CA 1.182 53.239 52.037 0.032 0.000 0.628 173 A CB -0.897 18.114 19.000 0.019 0.000 0.816 173 A HN 0.405 nan 8.150 nan 0.000 0.444 174 V N -0.252 119.690 119.914 0.047 0.000 2.295 174 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 174 V C 2.582 178.710 176.094 0.057 0.000 1.049 174 V CA 2.046 64.373 62.300 0.045 0.000 1.024 174 V CB -0.758 31.097 31.823 0.052 0.000 0.648 174 V HN 0.369 nan 8.190 nan 0.000 0.447 175 V N 0.069 120.028 119.914 0.076 0.000 2.407 175 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 175 V C 2.523 178.665 176.094 0.078 0.000 1.055 175 V CA 2.405 64.757 62.300 0.086 0.000 1.049 175 V CB -0.846 31.041 31.823 0.106 0.000 0.662 175 V HN 0.500 nan 8.190 nan 0.000 0.455 176 R N 0.291 120.829 120.500 0.063 0.000 2.092 176 R HA -0.111 4.228 4.340 -0.002 0.000 0.231 176 R C 2.291 178.613 176.300 0.037 0.000 1.119 176 R CA 1.478 57.607 56.100 0.049 0.000 0.970 176 R CB -0.415 29.906 30.300 0.036 0.000 0.864 176 R HN 0.477 nan 8.270 nan 0.000 0.440 177 A N 0.923 123.760 122.820 0.028 0.000 1.933 177 A HA -0.116 4.203 4.320 -0.002 0.000 0.218 177 A C 2.130 179.717 177.584 0.005 0.000 1.175 177 A CA 1.122 53.161 52.037 0.003 0.000 0.628 177 A CB -0.449 18.549 19.000 -0.003 0.000 0.814 177 A HN 0.338 nan 8.150 nan 0.000 0.444 178 L N -1.335 119.924 121.223 0.059 0.000 2.027 178 L HA -0.142 4.196 4.340 -0.002 0.000 0.206 178 L C 2.741 179.732 176.870 0.201 0.000 1.074 178 L CA 1.609 56.540 54.840 0.152 0.000 0.745 178 L CB -0.377 41.780 42.059 0.164 0.000 0.898 178 L HN 0.343 nan 8.230 nan 0.000 0.433 179 R N 0.633 121.217 120.500 0.140 0.000 2.115 179 R HA -0.149 4.190 4.340 -0.002 0.000 0.230 179 R C 1.985 178.336 176.300 0.084 0.000 1.111 179 R CA 1.466 57.646 56.100 0.134 0.000 0.976 179 R CB -0.230 30.130 30.300 0.100 0.000 0.870 179 R HN 0.387 nan 8.270 nan 0.000 0.445 180 E N -0.817 119.402 120.200 0.031 0.000 2.107 180 E HA -0.151 4.198 4.350 -0.002 0.000 0.191 180 E C 1.880 178.439 176.600 -0.068 0.000 0.982 180 E CA 0.872 57.267 56.400 -0.009 0.000 0.809 180 E CB -0.053 29.635 29.700 -0.020 0.000 0.756 180 E HN 0.079 nan 8.360 nan 0.000 0.459 181 R N 0.242 120.650 120.500 -0.154 0.000 2.090 181 R HA -0.067 4.271 4.340 -0.002 0.000 0.228 181 R C 1.217 177.215 176.300 -0.504 0.000 1.110 181 R CA 1.417 57.279 56.100 -0.398 0.000 0.973 181 R CB -0.141 29.771 30.300 -0.647 0.000 0.869 181 R HN 0.105 nan 8.270 nan 0.000 0.440 182 F N -0.917 119.046 119.950 0.021 0.000 2.717 182 F HA 0.445 4.971 4.527 -0.002 0.000 0.297 182 F C 1.522 177.349 175.800 0.046 0.000 1.113 182 F CA 0.409 58.433 58.000 0.041 0.000 1.319 182 F CB 0.119 39.157 39.000 0.064 0.000 1.097 182 F HN 0.287 nan 8.300 nan 0.000 0.595 183 G N 1.573 110.481 108.800 0.179 0.000 2.552 183 G HA2 -0.335 3.623 3.960 -0.002 0.000 0.265 183 G HA3 -0.335 3.623 3.960 -0.002 0.000 0.265 183 G C 0.472 175.456 174.900 0.141 0.000 1.234 183 G CA 0.271 45.446 45.100 0.125 0.000 0.944 183 G HN 0.382 nan 8.290 nan 0.000 0.568 184 D N 0.834 121.297 120.400 0.105 0.000 2.325 184 D HA 0.370 5.009 4.640 -0.002 0.000 0.234 184 D C 1.830 178.187 176.300 0.096 0.000 1.122 184 D CA 1.124 55.179 54.000 0.092 0.000 0.850 184 D CB -0.186 40.652 40.800 0.064 0.000 0.921 184 D HN 0.961 nan 8.370 nan 0.000 0.513 185 A N 0.837 123.732 122.820 0.125 0.000 2.206 185 A HA 0.252 4.570 4.320 -0.002 0.000 0.211 185 A C 1.325 178.970 177.584 0.101 0.000 1.158 185 A CA 0.058 52.164 52.037 0.115 0.000 0.761 185 A CB -0.439 18.649 19.000 0.147 0.000 0.801 185 A HN 0.564 nan 8.150 nan 0.000 0.473 186 I N -4.628 116.011 120.570 0.115 0.000 2.934 186 I HA 0.607 4.776 4.170 -0.002 0.000 0.306 186 I C -1.044 175.142 176.117 0.115 0.000 1.110 186 I CA -1.011 60.346 61.300 0.095 0.000 1.019 186 I CB 1.911 39.961 38.000 0.084 0.000 1.227 186 I HN -0.087 nan 8.210 nan 0.000 0.434 187 E N 4.086 124.355 120.200 0.115 0.000 2.231 187 E HA 0.678 5.027 4.350 -0.002 0.000 0.277 187 E C -1.299 175.435 176.600 0.223 0.000 0.999 187 E CA -0.757 55.729 56.400 0.144 0.000 0.827 187 E CB 2.538 32.320 29.700 0.136 0.000 1.101 187 E HN 0.446 nan 8.360 nan 0.000 0.393 188 L N 3.389 124.756 121.223 0.240 0.000 2.422 188 L HA 0.560 4.898 4.340 -0.002 0.000 0.264 188 L C -1.019 176.069 176.870 0.364 0.000 0.984 188 L CA -0.943 54.062 54.840 0.274 0.000 0.819 188 L CB 1.151 43.328 42.059 0.195 0.000 1.330 188 L HN 0.652 nan 8.230 nan 0.000 0.410 189 Y N 1.027 121.400 120.300 0.121 0.000 2.670 189 Y HA 0.846 5.395 4.550 -0.002 0.000 0.334 189 Y C -1.127 174.825 175.900 0.087 0.000 1.185 189 Y CA -1.389 56.781 58.100 0.117 0.000 1.053 189 Y CB 1.526 40.109 38.460 0.204 0.000 1.298 189 Y HN 0.251 nan 8.280 nan 0.000 0.459 190 V N -0.981 119.030 119.914 0.161 0.000 2.914 190 V HA 0.728 4.847 4.120 -0.002 0.000 0.314 190 V C -1.676 174.391 176.094 -0.044 0.000 1.084 190 V CA -0.563 61.742 62.300 0.009 0.000 0.963 190 V CB 1.960 33.822 31.823 0.065 0.000 1.025 190 V HN 0.887 nan 8.190 nan 0.000 0.432 191 D N 1.879 122.200 120.400 -0.132 0.000 2.620 191 D HA 0.567 5.205 4.640 -0.002 0.000 0.252 191 D C 0.647 176.819 176.300 -0.214 0.000 1.207 191 D CA 0.233 54.130 54.000 -0.172 0.000 0.884 191 D CB 2.046 42.725 40.800 -0.201 0.000 1.262 191 D HN 0.868 nan 8.370 nan 0.000 0.552 192 G N 2.542 111.200 108.800 -0.236 0.000 2.939 192 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.210 192 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.210 192 G C 0.584 175.360 174.900 -0.207 0.000 1.160 192 G CA -0.372 44.527 45.100 -0.335 0.000 0.770 192 G HN 0.728 nan 8.290 nan 0.000 0.543 193 N N 0.399 119.012 118.700 -0.146 0.000 2.714 193 N HA -0.226 4.513 4.740 -0.002 0.000 0.252 193 N C 0.804 176.293 175.510 -0.035 0.000 1.014 193 N CA 0.718 53.714 53.050 -0.090 0.000 0.735 193 N CB -0.591 37.849 38.487 -0.078 0.000 0.924 193 N HN 0.572 nan 8.380 nan 0.000 0.540 194 R N -4.729 115.766 120.500 -0.008 0.000 3.989 194 R HA -0.237 4.102 4.340 -0.002 0.000 0.377 194 R C 1.440 177.765 176.300 0.041 0.000 1.158 194 R CA 0.887 57.013 56.100 0.043 0.000 1.035 194 R CB -2.212 28.116 30.300 0.046 0.000 1.557 194 R HN 0.523 nan 8.270 nan 0.000 0.551 195 G N -0.052 108.732 108.800 -0.026 0.000 2.421 195 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.217 195 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.217 195 G C 0.292 175.256 174.900 0.107 0.000 1.143 195 G CA 0.485 45.569 45.100 -0.026 0.000 0.784 195 G HN 0.160 nan 8.290 nan 0.000 0.541 196 W N 0.759 122.104 121.300 0.075 0.000 2.497 196 W HA 0.626 5.283 4.660 -0.004 0.000 0.359 196 W C 0.678 177.233 176.519 0.060 0.000 1.131 196 W CA -1.604 55.777 57.345 0.061 0.000 1.280 196 W CB 0.694 30.193 29.460 0.065 0.000 1.319 196 W HN 0.073 nan 8.180 nan 0.000 0.626 197 S N 0.258 116.127 115.700 0.282 0.000 2.645 197 S HA 0.503 4.972 4.470 -0.002 0.000 0.266 197 S C 0.926 175.620 174.600 0.158 0.000 1.258 197 S CA -0.000 58.296 58.200 0.160 0.000 0.990 197 S CB 1.350 64.603 63.200 0.088 0.000 0.967 197 S HN 0.543 nan 8.310 nan 0.000 0.556 198 A N 1.309 124.194 122.820 0.109 0.000 1.933 198 A HA 0.150 4.468 4.320 -0.002 0.000 0.218 198 A C 2.359 179.977 177.584 0.056 0.000 1.175 198 A CA 1.758 53.851 52.037 0.093 0.000 0.628 198 A CB -1.668 17.360 19.000 0.046 0.000 0.814 198 A HN 1.311 nan 8.150 nan 0.000 0.444 199 A N -0.117 122.718 122.820 0.024 0.000 1.902 199 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 199 A C 1.917 179.465 177.584 -0.060 0.000 1.181 199 A CA 1.621 53.651 52.037 -0.013 0.000 0.623 199 A CB -0.527 18.463 19.000 -0.016 0.000 0.818 199 A HN 0.633 nan 8.150 nan 0.000 0.443 200 E N -0.052 120.096 120.200 -0.087 0.000 2.110 200 E HA -0.113 4.235 4.350 -0.002 0.000 0.193 200 E C 2.297 178.673 176.600 -0.373 0.000 0.988 200 E CA 1.248 57.492 56.400 -0.260 0.000 0.804 200 E CB -0.166 29.342 29.700 -0.319 0.000 0.745 200 E HN 0.575 nan 8.360 nan 0.000 0.458 201 S N 1.143 116.775 115.700 -0.113 0.000 2.370 201 S HA -0.163 4.305 4.470 -0.002 0.000 0.226 201 S C 1.932 176.536 174.600 0.006 0.000 1.033 201 S CA 0.824 59.059 58.200 0.059 0.000 1.011 201 S CB -0.221 63.184 63.200 0.340 0.000 0.852 201 S HN 0.144 nan 8.310 nan 0.000 0.457 202 L N 1.990 123.216 121.223 0.005 0.000 2.017 202 L HA -0.023 4.315 4.340 -0.002 0.000 0.208 202 L C 2.227 179.071 176.870 -0.044 0.000 1.073 202 L CA 1.694 56.538 54.840 0.008 0.000 0.745 202 L CB -0.469 41.593 42.059 0.006 0.000 0.894 202 L HN 0.110 nan 8.230 nan 0.000 0.432 203 R N -0.581 119.858 120.500 -0.102 0.000 2.091 203 R HA -0.131 4.208 4.340 -0.002 0.000 0.238 203 R C 2.257 178.469 176.300 -0.147 0.000 1.136 203 R CA 1.315 57.343 56.100 -0.120 0.000 0.959 203 R CB -0.684 29.526 30.300 -0.149 0.000 0.856 203 R HN 0.541 nan 8.270 nan 0.000 0.437 204 A N 0.958 123.625 122.820 -0.254 0.000 1.877 204 A HA -0.146 4.173 4.320 -0.002 0.000 0.216 204 A C 2.109 179.662 177.584 -0.052 0.000 1.186 204 A CA 1.258 53.143 52.037 -0.253 0.000 0.620 204 A CB -0.270 18.354 19.000 -0.626 0.000 0.822 204 A HN 0.095 nan 8.150 nan 0.000 0.443 205 M N -0.639 118.967 119.600 0.009 0.000 2.175 205 M HA -0.050 4.429 4.480 -0.002 0.000 0.264 205 M C 2.084 178.408 176.300 0.040 0.000 1.063 205 M CA 1.131 56.474 55.300 0.072 0.000 1.119 205 M CB -1.219 31.449 32.600 0.113 0.000 1.377 205 M HN 0.315 nan 8.290 nan 0.000 0.415 206 R N 0.217 120.724 120.500 0.011 0.000 2.092 206 R HA -0.132 4.206 4.340 -0.002 0.000 0.231 206 R C 2.002 178.304 176.300 0.003 0.000 1.119 206 R CA 1.234 57.338 56.100 0.006 0.000 0.970 206 R CB -0.634 29.661 30.300 -0.008 0.000 0.864 206 R HN 0.573 nan 8.270 nan 0.000 0.440 207 E N 0.308 120.502 120.200 -0.010 0.000 2.204 207 E HA -0.092 4.257 4.350 -0.002 0.000 0.194 207 E C 1.134 177.743 176.600 0.015 0.000 0.989 207 E CA 0.860 57.257 56.400 -0.006 0.000 0.824 207 E CB 0.138 29.823 29.700 -0.024 0.000 0.756 207 E HN 0.211 nan 8.360 nan 0.000 0.477 208 M N -0.186 119.433 119.600 0.031 0.000 2.475 208 M HA 0.254 4.733 4.480 -0.002 0.000 0.261 208 M C 1.544 177.873 176.300 0.048 0.000 1.177 208 M CA -0.011 55.319 55.300 0.050 0.000 0.979 208 M CB 0.926 33.573 32.600 0.079 0.000 1.482 208 M HN 0.117 nan 8.290 nan 0.000 0.484 209 A N 1.407 124.249 122.820 0.036 0.000 2.076 209 A HA -0.175 4.144 4.320 -0.002 0.000 0.220 209 A C 1.637 179.240 177.584 0.030 0.000 1.160 209 A CA 1.879 53.936 52.037 0.033 0.000 0.653 209 A CB -0.449 18.566 19.000 0.024 0.000 0.801 209 A HN 0.646 nan 8.150 nan 0.000 0.455 210 D N -0.615 119.803 120.400 0.030 0.000 2.340 210 D HA 0.077 4.716 4.640 -0.002 0.000 0.217 210 D C 1.057 177.379 176.300 0.036 0.000 1.081 210 D CA 0.022 54.039 54.000 0.028 0.000 0.842 210 D CB -0.307 40.507 40.800 0.023 0.000 0.934 210 D HN 0.485 nan 8.370 nan 0.000 0.511 211 L N 0.059 121.309 121.223 0.045 0.000 2.607 211 L HA 0.115 4.453 4.340 -0.002 0.000 0.228 211 L C 0.096 177.002 176.870 0.060 0.000 1.123 211 L CA -0.164 54.710 54.840 0.058 0.000 0.890 211 L CB -0.520 41.581 42.059 0.070 0.000 1.103 211 L HN -0.121 nan 8.230 nan 0.000 0.468 212 D N 1.467 121.894 120.400 0.045 0.000 2.697 212 D HA -0.205 4.434 4.640 -0.002 0.000 0.238 212 D C -0.162 176.159 176.300 0.035 0.000 1.152 212 D CA 0.447 54.465 54.000 0.032 0.000 0.666 212 D CB -0.813 40.005 40.800 0.030 0.000 1.037 212 D HN 0.179 nan 8.370 nan 0.000 0.423 213 L N 1.009 122.260 121.223 0.047 0.000 2.410 213 L HA 0.144 4.482 4.340 -0.002 0.000 0.273 213 L C 1.993 178.851 176.870 -0.020 0.000 1.152 213 L CA -0.672 54.208 54.840 0.067 0.000 0.855 213 L CB 0.663 42.785 42.059 0.105 0.000 1.129 213 L HN 0.226 nan 8.230 nan 0.000 0.463 214 L N 3.112 124.290 121.223 -0.074 0.000 2.179 214 L HA 0.058 4.397 4.340 -0.002 0.000 0.208 214 L C -0.124 176.295 176.870 -0.752 0.000 1.096 214 L CA 1.140 55.720 54.840 -0.433 0.000 0.779 214 L CB -0.036 41.705 42.059 -0.530 0.000 0.922 214 L HN 0.396 nan 8.230 nan 0.000 0.443 215 F N -1.451 118.484 119.950 -0.025 0.000 2.662 215 F HA 0.637 5.162 4.527 -0.004 0.000 0.312 215 F C -0.296 175.512 175.800 0.015 0.000 1.113 215 F CA -1.093 56.871 58.000 -0.059 0.000 0.951 215 F CB 1.432 40.305 39.000 -0.211 0.000 1.344 215 F HN -0.395 nan 8.300 nan 0.000 0.462 216 A N 1.280 124.180 122.820 0.134 0.000 2.335 216 A HA 0.652 4.971 4.320 -0.002 0.000 0.304 216 A C -1.181 176.130 177.584 -0.456 0.000 1.118 216 A CA -0.508 51.481 52.037 -0.079 0.000 0.757 216 A CB 1.168 20.146 19.000 -0.036 0.000 1.188 216 A HN 0.749 nan 8.150 nan 0.000 0.460 217 E N 2.514 122.496 120.200 -0.363 0.000 2.165 217 E HA 0.338 4.686 4.350 -0.002 0.000 0.266 217 E C -0.577 175.775 176.600 -0.413 0.000 0.889 217 E CA -0.477 55.658 56.400 -0.441 0.000 0.756 217 E CB 0.544 30.138 29.700 -0.177 0.000 1.131 217 E HN 0.618 nan 8.360 nan 0.000 0.411 218 E N 3.881 123.832 120.200 -0.415 0.000 2.165 218 E HA -0.249 4.100 4.350 -0.002 0.000 0.203 218 E C 0.820 177.450 176.600 0.050 0.000 1.335 218 E CA 0.435 56.834 56.400 -0.002 0.000 0.708 218 E CB -1.130 28.566 29.700 -0.007 0.000 1.105 218 E HN 0.731 nan 8.360 nan 0.000 0.346 219 L N -1.581 119.722 121.223 0.133 0.000 2.046 219 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 219 L C 1.734 178.770 176.870 0.276 0.000 1.077 219 L CA 1.815 56.783 54.840 0.214 0.000 0.747 219 L CB -0.321 41.995 42.059 0.428 0.000 0.896 219 L HN 0.541 nan 8.230 nan 0.000 0.432 220 C N -3.853 115.649 119.300 0.337 0.000 2.973 220 C HA 0.674 5.132 4.460 -0.002 0.000 0.329 220 C C -2.661 172.437 174.990 0.180 0.000 1.327 220 C CA -2.562 56.601 59.018 0.243 0.000 1.632 220 C CB 1.298 29.172 27.740 0.223 0.000 2.098 220 C HN -0.129 nan 8.230 nan 0.000 0.469 221 P HA 0.283 nan 4.420 nan 0.000 0.271 221 P C 0.434 177.780 177.300 0.076 0.000 1.216 221 P CA 0.448 63.602 63.100 0.090 0.000 0.771 221 P CB 0.688 32.429 31.700 0.070 0.000 0.864 222 A N 3.113 125.976 122.820 0.072 0.000 2.067 222 A HA -0.143 4.175 4.320 -0.002 0.000 0.219 222 A C 1.439 179.039 177.584 0.027 0.000 1.158 222 A CA 1.435 53.500 52.037 0.046 0.000 0.661 222 A CB -0.856 18.176 19.000 0.054 0.000 0.801 222 A HN 0.416 nan 8.150 nan 0.000 0.452 223 D N 0.429 120.848 120.400 0.033 0.000 2.363 223 D HA -0.000 4.639 4.640 -0.002 0.000 0.220 223 D C -0.346 175.967 176.300 0.021 0.000 0.994 223 D CA 0.553 54.567 54.000 0.025 0.000 0.890 223 D CB -0.129 40.688 40.800 0.027 0.000 0.906 223 D HN 0.256 nan 8.370 nan 0.000 0.530 224 D N 0.168 120.583 120.400 0.025 0.000 2.896 224 D HA 0.039 4.678 4.640 -0.002 0.000 0.240 224 D C 1.612 177.916 176.300 0.006 0.000 1.193 224 D CA -0.156 53.857 54.000 0.021 0.000 0.983 224 D CB 0.402 41.222 40.800 0.034 0.000 1.074 224 D HN -0.151 nan 8.370 nan 0.000 0.496 225 V N 0.445 120.360 119.914 0.002 0.000 2.223 225 V HA -0.362 3.757 4.120 -0.002 0.000 0.253 225 V C 2.496 178.578 176.094 -0.020 0.000 1.061 225 V CA 1.656 63.950 62.300 -0.010 0.000 1.035 225 V CB -0.598 31.221 31.823 -0.006 0.000 0.653 225 V HN 0.480 nan 8.190 nan 0.000 0.454 226 L N 0.697 121.912 121.223 -0.014 0.000 2.056 226 L HA -0.132 4.207 4.340 -0.002 0.000 0.207 226 L C 2.706 179.561 176.870 -0.024 0.000 1.078 226 L CA 1.848 56.677 54.840 -0.019 0.000 0.749 226 L CB -0.778 41.274 42.059 -0.012 0.000 0.901 226 L HN 0.620 nan 8.230 nan 0.000 0.433 227 S N -0.053 115.637 115.700 -0.016 0.000 2.402 227 S HA -0.210 4.259 4.470 -0.002 0.000 0.229 227 S C 1.992 176.571 174.600 -0.035 0.000 1.021 227 S CA 0.892 59.083 58.200 -0.015 0.000 0.974 227 S CB -0.311 62.890 63.200 0.002 0.000 0.800 227 S HN 0.305 nan 8.310 nan 0.000 0.484 228 R N 1.950 122.422 120.500 -0.047 0.000 2.073 228 R HA 0.082 4.421 4.340 -0.002 0.000 0.234 228 R C 2.417 178.617 176.300 -0.167 0.000 1.134 228 R CA 1.579 57.615 56.100 -0.106 0.000 0.952 228 R CB -0.555 29.692 30.300 -0.090 0.000 0.850 228 R HN 0.450 nan 8.270 nan 0.000 0.433 229 R N -0.336 120.096 120.500 -0.114 0.000 2.096 229 R HA -0.078 4.261 4.340 -0.002 0.000 0.235 229 R C 2.546 178.791 176.300 -0.093 0.000 1.127 229 R CA 1.741 57.776 56.100 -0.109 0.000 0.968 229 R CB -0.380 29.881 30.300 -0.066 0.000 0.861 229 R HN 0.229 nan 8.270 nan 0.000 0.440 230 R N 0.818 121.279 120.500 -0.066 0.000 2.073 230 R HA -0.144 4.195 4.340 -0.002 0.000 0.234 230 R C 2.266 178.536 176.300 -0.050 0.000 1.134 230 R CA 1.246 57.319 56.100 -0.045 0.000 0.952 230 R CB -0.307 29.977 30.300 -0.028 0.000 0.850 230 R HN 0.123 nan 8.270 nan 0.000 0.433 231 L N 0.475 121.659 121.223 -0.065 0.000 2.012 231 L HA -0.147 4.192 4.340 -0.002 0.000 0.210 231 L C 2.025 178.848 176.870 -0.078 0.000 1.073 231 L CA 1.643 56.452 54.840 -0.050 0.000 0.748 231 L CB -0.479 41.555 42.059 -0.042 0.000 0.891 231 L HN 0.014 nan 8.230 nan 0.000 0.431 232 V N 0.278 120.067 119.914 -0.210 0.000 2.392 232 V HA -0.228 3.891 4.120 -0.002 0.000 0.249 232 V C 2.544 178.606 176.094 -0.053 0.000 1.059 232 V CA 1.810 63.983 62.300 -0.210 0.000 1.051 232 V CB -1.562 30.058 31.823 -0.337 0.000 0.658 232 V HN 0.669 nan 8.190 nan 0.000 0.455 233 G N -1.484 107.286 108.800 -0.050 0.000 2.534 233 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.217 233 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.217 233 G C 1.425 176.327 174.900 0.004 0.000 1.128 233 G CA 0.299 45.389 45.100 -0.016 0.000 0.784 233 G HN 0.564 nan 8.290 nan 0.000 0.542 234 Q N -0.704 119.101 119.800 0.008 0.000 2.402 234 Q HA 0.277 4.615 4.340 -0.002 0.000 0.206 234 Q C 0.466 176.493 176.000 0.044 0.000 0.919 234 Q CA -0.082 55.734 55.803 0.022 0.000 0.923 234 Q CB 0.313 29.063 28.738 0.019 0.000 1.048 234 Q HN 0.350 nan 8.270 nan 0.000 0.515 235 L N 1.209 122.474 121.223 0.069 0.000 2.326 235 L HA 0.103 4.442 4.340 -0.002 0.000 0.278 235 L C 0.484 177.403 176.870 0.082 0.000 1.092 235 L CA -0.605 54.294 54.840 0.099 0.000 0.810 235 L CB 0.862 43.028 42.059 0.178 0.000 1.153 235 L HN -0.024 nan 8.230 nan 0.000 0.439 236 D N 1.561 122.000 120.400 0.066 0.000 2.084 236 D HA -0.074 4.564 4.640 -0.002 0.000 0.196 236 D C 1.056 177.384 176.300 0.047 0.000 0.985 236 D CA 1.215 55.242 54.000 0.045 0.000 0.826 236 D CB 0.061 40.879 40.800 0.029 0.000 0.978 236 D HN 0.395 nan 8.370 nan 0.000 0.456 237 M N 0.571 120.202 119.600 0.051 0.000 2.202 237 M HA 0.374 4.853 4.480 -0.002 0.000 0.316 237 M C -2.530 173.834 176.300 0.107 0.000 1.138 237 M CA -1.568 53.750 55.300 0.030 0.000 1.151 237 M CB -0.834 31.756 32.600 -0.017 0.000 1.422 237 M HN -0.328 nan 8.290 nan 0.000 0.471 238 P HA 0.215 nan 4.420 nan 0.000 0.271 238 P C -1.493 175.987 177.300 0.300 0.000 1.218 238 P CA 0.079 63.317 63.100 0.231 0.000 0.780 238 P CB 0.157 32.039 31.700 0.302 0.000 0.901 239 F N 3.520 123.542 119.950 0.121 0.000 2.332 239 F HA 0.429 4.957 4.527 0.003 0.000 0.368 239 F C -0.119 175.711 175.800 0.050 0.000 1.110 239 F CA -0.797 57.263 58.000 0.099 0.000 1.087 239 F CB 0.265 39.309 39.000 0.074 0.000 1.235 239 F HN 0.133 nan 8.300 nan 0.000 0.470 240 I N 6.099 126.601 120.570 -0.113 0.000 2.471 240 I HA 0.269 4.438 4.170 -0.002 0.000 0.286 240 I C 0.369 176.468 176.117 -0.030 0.000 1.079 240 I CA -0.241 60.990 61.300 -0.115 0.000 1.398 240 I CB 0.791 38.627 38.000 -0.273 0.000 1.403 240 I HN 0.663 nan 8.210 nan 0.000 0.530 241 A N 4.928 127.789 122.820 0.068 0.000 2.301 241 A HA 0.395 4.714 4.320 -0.002 0.000 0.312 241 A C -0.093 177.498 177.584 0.010 0.000 1.182 241 A CA -0.324 51.773 52.037 0.100 0.000 0.826 241 A CB 1.236 20.303 19.000 0.112 0.000 1.134 241 A HN 0.777 nan 8.150 nan 0.000 0.501 242 D N -0.199 120.205 120.400 0.007 0.000 2.973 242 D HA -0.042 4.597 4.640 -0.002 0.000 0.187 242 D C 1.567 177.873 176.300 0.009 0.000 1.467 242 D CA 0.680 54.669 54.000 -0.020 0.000 1.515 242 D CB -0.131 40.630 40.800 -0.064 0.000 1.182 242 D HN 0.515 nan 8.370 nan 0.000 0.213 243 E N 0.901 121.092 120.200 -0.015 0.000 2.333 243 E HA -0.103 4.246 4.350 -0.002 0.000 0.198 243 E C 1.539 178.163 176.600 0.040 0.000 1.007 243 E CA 1.309 57.699 56.400 -0.016 0.000 0.845 243 E CB -0.386 29.259 29.700 -0.091 0.000 0.766 243 E HN 0.260 nan 8.360 nan 0.000 0.507 244 S N 0.719 116.446 115.700 0.045 0.000 2.558 244 S HA 0.061 4.529 4.470 -0.002 0.000 0.217 244 S C 1.253 175.884 174.600 0.050 0.000 0.975 244 S CA 0.191 58.423 58.200 0.053 0.000 0.912 244 S CB 0.008 63.245 63.200 0.062 0.000 0.776 244 S HN 0.237 nan 8.310 nan 0.000 0.526 245 V N -1.465 118.479 119.914 0.050 0.000 2.572 245 V HA 0.502 4.621 4.120 -0.002 0.000 0.274 245 V C -2.028 174.085 176.094 0.031 0.000 1.075 245 V CA -1.481 60.839 62.300 0.033 0.000 1.237 245 V CB 0.626 32.462 31.823 0.021 0.000 1.517 245 V HN 0.075 nan 8.190 nan 0.000 0.616 246 P HA 0.039 nan 4.420 nan 0.000 0.229 246 P C 0.671 177.948 177.300 -0.039 0.000 1.160 246 P CA 1.427 64.543 63.100 0.025 0.000 0.777 246 P CB 0.302 32.043 31.700 0.068 0.000 0.814 247 T N -5.879 108.662 114.554 -0.022 0.000 2.901 247 T HA 0.465 4.814 4.350 -0.002 0.000 0.293 247 T C -2.520 172.172 174.700 -0.014 0.000 1.084 247 T CA -2.164 59.919 62.100 -0.028 0.000 1.008 247 T CB 2.020 70.874 68.868 -0.025 0.000 1.170 247 T HN -0.375 nan 8.240 nan 0.000 0.509 248 P HA -0.004 nan 4.420 nan 0.000 0.216 248 P C 1.651 178.953 177.300 0.003 0.000 1.150 248 P CA 1.526 64.625 63.100 -0.001 0.000 0.837 248 P CB -0.224 31.482 31.700 0.009 0.000 0.786 249 A N -0.211 122.612 122.820 0.005 0.000 1.933 249 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 249 A C 2.010 179.597 177.584 0.005 0.000 1.175 249 A CA 1.893 53.934 52.037 0.006 0.000 0.628 249 A CB -1.272 17.731 19.000 0.005 0.000 0.814 249 A HN 0.112 nan 8.150 nan 0.000 0.444 250 D N -0.269 120.134 120.400 0.005 0.000 2.144 250 D HA -0.080 4.558 4.640 -0.002 0.000 0.200 250 D C 2.099 178.405 176.300 0.009 0.000 0.978 250 D CA 1.304 55.309 54.000 0.009 0.000 0.833 250 D CB -0.252 40.556 40.800 0.014 0.000 0.961 250 D HN 0.232 nan 8.370 nan 0.000 0.470 251 V N 1.278 121.195 119.914 0.005 0.000 2.287 251 V HA -0.248 3.870 4.120 -0.002 0.000 0.248 251 V C 2.569 178.665 176.094 0.004 0.000 1.053 251 V CA 1.921 64.223 62.300 0.004 0.000 1.027 251 V CB -0.812 31.009 31.823 -0.004 0.000 0.646 251 V HN 0.215 nan 8.190 nan 0.000 0.447 252 T N -0.449 114.107 114.554 0.003 0.000 2.708 252 T HA -0.206 4.143 4.350 -0.002 0.000 0.266 252 T C 2.078 176.780 174.700 0.003 0.000 1.037 252 T CA 1.632 63.734 62.100 0.003 0.000 1.146 252 T CB -0.250 68.620 68.868 0.005 0.000 0.865 252 T HN 0.402 nan 8.240 nan 0.000 0.435 253 R N 0.693 121.195 120.500 0.004 0.000 2.073 253 R HA -0.061 4.278 4.340 -0.002 0.000 0.234 253 R C 2.608 178.909 176.300 0.002 0.000 1.134 253 R CA 1.154 57.256 56.100 0.003 0.000 0.952 253 R CB -0.142 30.161 30.300 0.004 0.000 0.850 253 R HN 0.395 nan 8.270 nan 0.000 0.433 254 E N 0.238 120.441 120.200 0.006 0.000 2.072 254 E HA -0.107 4.241 4.350 -0.002 0.000 0.190 254 E C 2.189 178.790 176.600 0.002 0.000 0.982 254 E CA 0.913 57.316 56.400 0.005 0.000 0.803 254 E CB -0.168 29.543 29.700 0.017 0.000 0.755 254 E HN 0.131 nan 8.360 nan 0.000 0.453 255 V N 1.681 121.598 119.914 0.006 0.000 2.307 255 V HA -0.193 3.926 4.120 -0.002 0.000 0.245 255 V C 2.488 178.582 176.094 -0.000 0.000 1.045 255 V CA 1.232 63.535 62.300 0.006 0.000 1.024 255 V CB -0.455 31.372 31.823 0.007 0.000 0.651 255 V HN 0.190 nan 8.190 nan 0.000 0.449 256 L N 0.379 121.601 121.223 -0.001 0.000 2.201 256 L HA -0.016 4.322 4.340 -0.002 0.000 0.212 256 L C 2.428 179.294 176.870 -0.006 0.000 1.105 256 L CA 1.432 56.270 54.840 -0.003 0.000 0.775 256 L CB -0.889 41.169 42.059 -0.001 0.000 0.913 256 L HN 0.483 nan 8.230 nan 0.000 0.440 257 G N -1.078 107.717 108.800 -0.008 0.000 2.712 257 G HA2 0.181 4.140 3.960 -0.002 0.000 0.212 257 G HA3 0.181 4.140 3.960 -0.002 0.000 0.212 257 G C 1.257 176.144 174.900 -0.022 0.000 1.142 257 G CA 0.540 45.632 45.100 -0.013 0.000 0.789 257 G HN 0.501 nan 8.290 nan 0.000 0.535 258 G N -0.150 108.636 108.800 -0.024 0.000 2.132 258 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.234 258 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.234 258 G C 1.159 176.016 174.900 -0.071 0.000 0.989 258 G CA 0.993 46.071 45.100 -0.037 0.000 0.676 258 G HN 1.231 nan 8.290 nan 0.000 0.522 259 S N -1.395 114.264 115.700 -0.068 0.000 2.556 259 S HA 0.731 5.200 4.470 -0.002 0.000 0.216 259 S C 0.793 175.324 174.600 -0.116 0.000 0.970 259 S CA 1.030 59.158 58.200 -0.120 0.000 0.912 259 S CB 0.899 64.055 63.200 -0.074 0.000 0.790 259 S HN 1.990 nan 8.310 nan 0.000 0.504 260 A N 1.048 123.850 122.820 -0.029 0.000 2.517 260 A HA 0.650 4.969 4.320 -0.002 0.000 0.297 260 A C 0.230 177.861 177.584 0.078 0.000 1.050 260 A CA -0.295 51.788 52.037 0.077 0.000 0.694 260 A CB 1.071 20.125 19.000 0.091 0.000 1.277 260 A HN 0.352 nan 8.150 nan 0.000 0.400 261 T N -1.789 112.851 114.554 0.144 0.000 3.111 261 T HA 0.649 4.998 4.350 -0.002 0.000 0.284 261 T C 0.224 174.986 174.700 0.103 0.000 0.983 261 T CA 0.664 62.829 62.100 0.109 0.000 0.900 261 T CB 0.087 69.028 68.868 0.121 0.000 1.132 261 T HN 2.115 nan 8.240 nan 0.000 0.531 262 A N 1.145 124.019 122.820 0.090 0.000 2.612 262 A HA 0.726 5.045 4.320 -0.002 0.000 0.293 262 A C -1.873 175.692 177.584 -0.031 0.000 1.075 262 A CA -0.854 51.191 52.037 0.013 0.000 0.680 262 A CB 1.171 20.164 19.000 -0.012 0.000 1.279 262 A HN 0.241 nan 8.150 nan 0.000 0.411 263 I N 1.354 121.873 120.570 -0.086 0.000 2.498 263 I HA 0.446 4.615 4.170 -0.002 0.000 0.290 263 I C 0.489 176.532 176.117 -0.123 0.000 1.032 263 I CA -0.316 60.937 61.300 -0.078 0.000 1.073 263 I CB 1.565 39.536 38.000 -0.049 0.000 1.251 263 I HN 0.672 nan 8.210 nan 0.000 0.426 264 S N 7.193 122.828 115.700 -0.107 0.000 2.513 264 S HA 0.626 5.095 4.470 -0.002 0.000 0.276 264 S C -0.464 174.094 174.600 -0.071 0.000 1.254 264 S CA -0.441 57.692 58.200 -0.111 0.000 1.053 264 S CB 0.325 63.466 63.200 -0.099 0.000 0.958 264 S HN 0.414 nan 8.310 nan 0.000 0.491 265 I N 4.914 125.448 120.570 -0.059 0.000 2.362 265 I HA 0.409 4.578 4.170 -0.002 0.000 0.289 265 I C -0.146 175.929 176.117 -0.070 0.000 0.994 265 I CA -0.529 60.731 61.300 -0.065 0.000 1.158 265 I CB 1.600 39.582 38.000 -0.030 0.000 1.315 265 I HN 0.528 nan 8.210 nan 0.000 0.451 266 K N 4.170 124.512 120.400 -0.096 0.000 2.450 266 K HA 0.263 4.582 4.320 -0.002 0.000 0.257 266 K C 0.879 177.389 176.600 -0.150 0.000 0.953 266 K CA -0.401 55.837 56.287 -0.082 0.000 0.844 266 K CB 2.034 34.514 32.500 -0.033 0.000 1.103 266 K HN 0.686 nan 8.250 nan 0.000 0.429 267 T N -1.034 113.427 114.554 -0.154 0.000 2.929 267 T HA -0.161 4.187 4.350 -0.002 0.000 0.271 267 T C 1.864 176.422 174.700 -0.237 0.000 1.085 267 T CA 1.147 63.105 62.100 -0.236 0.000 1.125 267 T CB -0.088 68.694 68.868 -0.143 0.000 0.874 267 T HN 0.535 nan 8.240 nan 0.000 0.494 268 A N 2.817 125.544 122.820 -0.155 0.000 1.972 268 A HA -0.082 4.236 4.320 -0.002 0.000 0.219 268 A C 2.466 179.926 177.584 -0.207 0.000 1.169 268 A CA 1.516 53.462 52.037 -0.151 0.000 0.635 268 A CB -0.484 18.468 19.000 -0.080 0.000 0.810 268 A HN 0.800 nan 8.150 nan 0.000 0.446 269 R N -1.606 118.760 120.500 -0.224 0.000 2.254 269 R HA 0.092 4.430 4.340 -0.002 0.000 0.193 269 R C 1.105 177.231 176.300 -0.290 0.000 0.929 269 R CA 1.211 57.105 56.100 -0.344 0.000 1.038 269 R CB -0.416 29.627 30.300 -0.427 0.000 1.009 269 R HN 0.365 nan 8.270 nan 0.000 0.512 270 T N -3.074 111.327 114.554 -0.255 0.000 3.091 270 T HA 0.412 4.761 4.350 -0.002 0.000 0.277 270 T C 1.083 175.623 174.700 -0.266 0.000 0.996 270 T CA -0.066 61.895 62.100 -0.232 0.000 0.897 270 T CB 0.711 69.455 68.868 -0.207 0.000 1.109 270 T HN 0.428 nan 8.240 nan 0.000 0.534 271 G N 2.222 110.815 108.800 -0.344 0.000 2.614 271 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.303 271 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.303 271 G C 0.187 174.776 174.900 -0.518 0.000 1.270 271 G CA 0.787 45.587 45.100 -0.500 0.000 0.988 271 G HN 0.310 nan 8.290 nan 0.000 0.551 272 F N -0.257 119.561 119.950 -0.221 0.000 2.514 272 F HA 0.241 4.766 4.527 -0.003 0.000 0.281 272 F C 3.071 178.782 175.800 -0.149 0.000 1.060 272 F CA 1.455 59.256 58.000 -0.332 0.000 1.397 272 F CB -1.034 37.478 39.000 -0.815 0.000 1.129 272 F HN 0.410 nan 8.300 nan 0.000 0.620 273 T N -0.103 114.597 114.554 0.243 0.000 2.708 273 T HA -0.093 4.256 4.350 -0.002 0.000 0.266 273 T C 2.356 177.081 174.700 0.041 0.000 1.037 273 T CA 1.686 63.931 62.100 0.242 0.000 1.146 273 T CB -0.956 68.087 68.868 0.292 0.000 0.865 273 T HN 0.378 nan 8.240 nan 0.000 0.435 274 G N 0.776 109.586 108.800 0.016 0.000 2.408 274 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.217 274 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.217 274 G C 1.880 176.708 174.900 -0.121 0.000 1.150 274 G CA 0.905 45.991 45.100 -0.023 0.000 0.776 274 G HN 0.480 nan 8.290 nan 0.000 0.542 275 S N 0.385 115.935 115.700 -0.250 0.000 2.399 275 S HA -0.097 4.372 4.470 -0.002 0.000 0.231 275 S C 2.518 176.982 174.600 -0.226 0.000 1.022 275 S CA 1.582 59.499 58.200 -0.472 0.000 0.983 275 S CB -0.321 62.162 63.200 -1.196 0.000 0.803 275 S HN 0.438 nan 8.310 nan 0.000 0.480 276 T N 1.963 116.502 114.554 -0.024 0.000 2.821 276 T HA -0.026 4.323 4.350 -0.002 0.000 0.267 276 T C 1.864 176.407 174.700 -0.262 0.000 1.046 276 T CA 0.921 62.987 62.100 -0.058 0.000 1.139 276 T CB -0.121 68.715 68.868 -0.054 0.000 0.871 276 T HN 0.347 nan 8.240 nan 0.000 0.454 277 R N 0.314 120.729 120.500 -0.141 0.000 2.096 277 R HA -0.030 4.308 4.340 -0.002 0.000 0.235 277 R C 2.469 178.751 176.300 -0.031 0.000 1.127 277 R CA 0.947 56.998 56.100 -0.082 0.000 0.968 277 R CB -0.546 29.725 30.300 -0.048 0.000 0.861 277 R HN 0.247 nan 8.270 nan 0.000 0.440 278 V N 0.453 120.342 119.914 -0.042 0.000 2.307 278 V HA -0.260 3.859 4.120 -0.002 0.000 0.245 278 V C 2.427 178.526 176.094 0.008 0.000 1.045 278 V CA 1.880 64.165 62.300 -0.025 0.000 1.024 278 V CB -0.789 31.000 31.823 -0.058 0.000 0.651 278 V HN 0.461 nan 8.190 nan 0.000 0.449 279 H N 0.365 119.395 119.070 -0.067 0.000 2.319 279 H HA -0.221 4.334 4.556 -0.001 0.000 0.299 279 H C 2.316 177.649 175.328 0.008 0.000 1.092 279 H CA 2.510 58.519 56.048 -0.064 0.000 1.302 279 H CB -0.390 29.253 29.762 -0.199 0.000 1.373 279 H HN 0.619 nan 8.280 nan 0.000 0.497 280 H N -0.644 118.438 119.070 0.021 0.000 2.389 280 H HA -0.105 4.449 4.556 -0.003 0.000 0.299 280 H C 2.451 177.729 175.328 -0.083 0.000 1.081 280 H CA 0.657 56.692 56.048 -0.023 0.000 1.345 280 H CB 0.344 30.136 29.762 0.050 0.000 1.393 280 H HN 0.231 nan 8.280 nan 0.000 0.520 281 L N 1.084 122.346 121.223 0.065 0.000 2.027 281 L HA -0.055 4.284 4.340 -0.002 0.000 0.206 281 L C 2.516 179.365 176.870 -0.036 0.000 1.074 281 L CA 1.740 56.588 54.840 0.012 0.000 0.745 281 L CB -0.765 41.300 42.059 0.010 0.000 0.898 281 L HN 0.150 nan 8.230 nan 0.000 0.433 282 A N -0.908 121.871 122.820 -0.069 0.000 1.902 282 A HA -0.250 4.068 4.320 -0.002 0.000 0.217 282 A C 2.342 179.848 177.584 -0.129 0.000 1.181 282 A CA 1.774 53.757 52.037 -0.091 0.000 0.623 282 A CB -0.728 18.212 19.000 -0.101 0.000 0.818 282 A HN 0.627 nan 8.150 nan 0.000 0.443 283 E N -0.593 119.474 120.200 -0.222 0.000 2.072 283 E HA -0.107 4.242 4.350 -0.002 0.000 0.191 283 E C 2.072 178.598 176.600 -0.124 0.000 0.985 283 E CA 0.944 57.208 56.400 -0.226 0.000 0.801 283 E CB -0.370 29.110 29.700 -0.366 0.000 0.750 283 E HN 0.522 nan 8.360 nan 0.000 0.452 284 G N 1.039 109.782 108.800 -0.095 0.000 2.408 284 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.217 284 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.217 284 G C 1.547 176.423 174.900 -0.041 0.000 1.150 284 G CA 0.421 45.486 45.100 -0.058 0.000 0.776 284 G HN 0.194 nan 8.290 nan 0.000 0.542 285 L N 0.041 121.240 121.223 -0.039 0.000 2.240 285 L HA 0.212 4.551 4.340 -0.002 0.000 0.211 285 L C 1.826 178.682 176.870 -0.024 0.000 1.106 285 L CA 0.623 55.448 54.840 -0.025 0.000 0.793 285 L CB -0.184 41.863 42.059 -0.019 0.000 0.927 285 L HN 0.406 nan 8.230 nan 0.000 0.446 286 G N 0.904 109.682 108.800 -0.036 0.000 2.356 286 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.233 286 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.233 286 G C -0.444 174.448 174.900 -0.013 0.000 1.105 286 G CA -0.415 44.669 45.100 -0.027 0.000 0.861 286 G HN 0.158 nan 8.290 nan 0.000 0.493 287 L N -0.135 121.075 121.223 -0.021 0.000 2.354 287 L HA 0.564 4.903 4.340 -0.002 0.000 0.269 287 L C -0.161 176.711 176.870 0.002 0.000 1.005 287 L CA -1.382 53.457 54.840 -0.001 0.000 0.819 287 L CB 1.496 43.551 42.059 -0.007 0.000 1.311 287 L HN -0.032 nan 8.230 nan 0.000 0.423 288 D N 2.903 123.326 120.400 0.038 0.000 2.362 288 D HA 0.428 5.067 4.640 -0.002 0.000 0.242 288 D C -0.230 176.043 176.300 -0.046 0.000 1.132 288 D CA 0.340 54.376 54.000 0.060 0.000 0.907 288 D CB 1.141 42.017 40.800 0.126 0.000 1.195 288 D HN 0.394 nan 8.370 nan 0.000 0.429 289 M N -0.879 118.691 119.600 -0.050 0.000 2.446 289 M HA 0.646 5.125 4.480 -0.002 0.000 0.294 289 M C -1.656 174.560 176.300 -0.139 0.000 1.158 289 M CA -1.016 54.224 55.300 -0.099 0.000 0.899 289 M CB 2.118 34.707 32.600 -0.018 0.000 1.687 289 M HN -0.083 nan 8.290 nan 0.000 0.455 290 V N 3.217 122.997 119.914 -0.222 0.000 2.709 290 V HA 0.472 4.590 4.120 -0.002 0.000 0.308 290 V C -0.218 175.833 176.094 -0.071 0.000 1.062 290 V CA -0.730 61.442 62.300 -0.213 0.000 0.901 290 V CB 2.350 33.878 31.823 -0.492 0.000 1.003 290 V HN 0.909 nan 8.190 nan 0.000 0.425 291 M N 3.771 123.385 119.600 0.023 0.000 2.194 291 M HA 0.344 4.823 4.480 -0.002 0.000 0.347 291 M C 0.673 176.985 176.300 0.019 0.000 1.439 291 M CA 0.236 55.570 55.300 0.058 0.000 1.131 291 M CB 0.202 32.876 32.600 0.122 0.000 1.733 291 M HN 0.825 nan 8.290 nan 0.000 0.467 292 G N 2.875 111.669 108.800 -0.008 0.000 2.511 292 G HA2 0.346 4.304 3.960 -0.002 0.000 0.316 292 G HA3 0.346 4.304 3.960 -0.002 0.000 0.316 292 G C -0.445 174.445 174.900 -0.017 0.000 1.210 292 G CA -0.539 44.546 45.100 -0.025 0.000 0.969 292 G HN 0.682 nan 8.290 nan 0.000 0.492 293 N N -0.573 118.101 118.700 -0.044 0.000 2.342 293 N HA 0.192 4.931 4.740 -0.002 0.000 0.293 293 N C -0.461 175.010 175.510 -0.066 0.000 1.026 293 N CA -0.459 52.569 53.050 -0.037 0.000 0.857 293 N CB 2.332 40.788 38.487 -0.052 0.000 1.256 293 N HN 0.334 nan 8.380 nan 0.000 0.484 294 Q N 3.909 123.691 119.800 -0.031 0.000 2.217 294 Q HA 0.410 4.748 4.340 -0.002 0.000 0.226 294 Q C -0.146 175.845 176.000 -0.016 0.000 0.875 294 Q CA -0.053 55.728 55.803 -0.035 0.000 0.974 294 Q CB -0.823 27.914 28.738 -0.002 0.000 1.079 294 Q HN 0.740 nan 8.270 nan 0.000 0.463 295 I N 0.985 121.548 120.570 -0.012 0.000 6.480 295 I HA -0.313 3.856 4.170 -0.002 0.000 0.126 295 I C -0.794 175.438 176.117 0.192 0.000 1.824 295 I CA 0.288 61.632 61.300 0.072 0.000 2.046 295 I CB -1.083 36.953 38.000 0.060 0.000 3.493 295 I HN 0.315 nan 8.210 nan 0.000 0.172 296 D N 2.062 122.559 120.400 0.162 0.000 2.362 296 D HA 0.401 5.039 4.640 -0.002 0.000 0.242 296 D C 0.824 177.309 176.300 0.308 0.000 1.132 296 D CA 0.603 54.724 54.000 0.201 0.000 0.907 296 D CB 1.182 42.060 40.800 0.131 0.000 1.195 296 D HN 0.386 nan 8.370 nan 0.000 0.429 297 G N -0.126 108.876 108.800 0.337 0.000 2.525 297 G HA2 0.046 4.005 3.960 -0.002 0.000 0.287 297 G HA3 0.046 4.005 3.960 -0.002 0.000 0.287 297 G C 0.683 175.653 174.900 0.118 0.000 1.350 297 G CA -0.228 45.035 45.100 0.271 0.000 1.039 297 G HN 0.410 nan 8.290 nan 0.000 0.513 298 Q N -1.107 118.660 119.800 -0.056 0.000 2.226 298 Q HA -0.054 4.285 4.340 -0.002 0.000 0.204 298 Q C 2.528 178.450 176.000 -0.131 0.000 0.975 298 Q CA 0.836 56.458 55.803 -0.302 0.000 0.866 298 Q CB -0.126 28.355 28.738 -0.428 0.000 0.915 298 Q HN 0.587 nan 8.270 nan 0.000 0.440 299 I N -0.011 120.549 120.570 -0.017 0.000 2.179 299 I HA -0.193 3.976 4.170 -0.002 0.000 0.242 299 I C 2.312 178.452 176.117 0.040 0.000 1.088 299 I CA 1.247 62.559 61.300 0.020 0.000 1.357 299 I CB -0.553 37.489 38.000 0.070 0.000 1.051 299 I HN 0.253 nan 8.210 nan 0.000 0.409 300 G N -0.059 108.779 108.800 0.064 0.000 2.422 300 G HA2 -0.172 3.786 3.960 -0.002 0.000 0.218 300 G HA3 -0.172 3.786 3.960 -0.002 0.000 0.218 300 G C 1.642 176.577 174.900 0.059 0.000 1.140 300 G CA 1.161 46.291 45.100 0.050 0.000 0.775 300 G HN 0.286 nan 8.290 nan 0.000 0.545 301 T N 1.509 116.095 114.554 0.054 0.000 2.857 301 T HA 0.101 4.449 4.350 -0.002 0.000 0.266 301 T C 2.797 177.527 174.700 0.050 0.000 1.048 301 T CA 1.157 63.298 62.100 0.068 0.000 1.139 301 T CB -0.222 68.683 68.868 0.063 0.000 0.874 301 T HN 0.342 nan 8.240 nan 0.000 0.455 302 A N 0.477 123.305 122.820 0.013 0.000 1.972 302 A HA -0.104 4.215 4.320 -0.002 0.000 0.219 302 A C 2.611 180.260 177.584 0.108 0.000 1.169 302 A CA 1.261 53.317 52.037 0.032 0.000 0.635 302 A CB -1.208 17.798 19.000 0.010 0.000 0.810 302 A HN 0.625 nan 8.150 nan 0.000 0.446 303 C N -1.461 117.933 119.300 0.155 0.000 2.466 303 C HA -0.036 4.423 4.460 -0.002 0.000 0.278 303 C C 3.015 178.199 174.990 0.323 0.000 1.288 303 C CA 1.378 60.588 59.018 0.319 0.000 1.722 303 C CB -1.345 26.502 27.740 0.179 0.000 2.017 303 C HN 0.638 nan 8.230 nan 0.000 0.488 304 T N 0.380 115.049 114.554 0.191 0.000 2.684 304 T HA -0.198 4.150 4.350 -0.002 0.000 0.267 304 T C 1.799 176.611 174.700 0.187 0.000 1.036 304 T CA 1.764 63.974 62.100 0.183 0.000 1.148 304 T CB -0.507 68.433 68.868 0.122 0.000 0.863 304 T HN 0.368 nan 8.240 nan 0.000 0.436 305 V N 0.937 120.927 119.914 0.128 0.000 2.515 305 V HA -0.132 3.987 4.120 -0.002 0.000 0.250 305 V C 2.480 178.596 176.094 0.037 0.000 1.058 305 V CA 1.831 64.180 62.300 0.081 0.000 1.064 305 V CB -0.578 31.281 31.823 0.060 0.000 0.675 305 V HN 0.440 nan 8.190 nan 0.000 0.461 306 S N -0.255 115.464 115.700 0.031 0.000 2.368 306 S HA -0.181 4.287 4.470 -0.002 0.000 0.225 306 S C 1.670 176.159 174.600 -0.184 0.000 1.030 306 S CA 2.112 60.245 58.200 -0.111 0.000 0.999 306 S CB -0.442 62.643 63.200 -0.192 0.000 0.844 306 S HN 0.736 nan 8.310 nan 0.000 0.459 307 F N 2.092 121.941 119.950 -0.167 0.000 2.149 307 F HA 0.126 4.651 4.527 -0.003 0.000 0.294 307 F C 2.348 178.151 175.800 0.006 0.000 1.095 307 F CA 1.201 59.132 58.000 -0.114 0.000 1.276 307 F CB -0.940 38.113 39.000 0.089 0.000 1.023 307 F HN 0.228 nan 8.300 nan 0.000 0.480 308 G N -0.826 108.075 108.800 0.169 0.000 2.442 308 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.219 308 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.219 308 G C 1.549 176.441 174.900 -0.014 0.000 1.141 308 G CA 1.521 46.691 45.100 0.116 0.000 0.763 308 G HN 0.466 nan 8.290 nan 0.000 0.554 309 T N -1.449 113.061 114.554 -0.073 0.000 3.055 309 T HA 0.385 4.734 4.350 -0.002 0.000 0.265 309 T C 2.399 176.992 174.700 -0.179 0.000 1.111 309 T CA 1.211 63.258 62.100 -0.089 0.000 1.118 309 T CB 0.043 68.854 68.868 -0.094 0.000 0.909 309 T HN 0.293 nan 8.240 nan 0.000 0.501 310 A N 0.559 123.145 122.820 -0.391 0.000 2.014 310 A HA 0.403 4.722 4.320 -0.002 0.000 0.218 310 A C 0.433 177.489 177.584 -0.880 0.000 1.163 310 A CA 0.277 51.888 52.037 -0.710 0.000 0.652 310 A CB -0.397 17.945 19.000 -1.096 0.000 0.808 310 A HN 0.520 nan 8.150 nan 0.000 0.449 311 F N -2.131 117.635 119.950 -0.306 0.000 2.561 311 F HA 0.418 4.944 4.527 -0.000 0.000 0.321 311 F C 1.167 176.777 175.800 -0.317 0.000 1.065 311 F CA -0.960 56.853 58.000 -0.311 0.000 0.934 311 F CB 1.191 39.917 39.000 -0.458 0.000 1.215 311 F HN 0.022 nan 8.300 nan 0.000 0.471 312 E N 1.200 121.132 120.200 -0.447 0.000 2.072 312 E HA -0.114 4.235 4.350 -0.002 0.000 0.190 312 E C 1.921 178.401 176.600 -0.201 0.000 0.982 312 E CA 1.151 57.118 56.400 -0.722 0.000 0.803 312 E CB 0.168 29.240 29.700 -1.046 0.000 0.755 312 E HN 0.488 nan 8.360 nan 0.000 0.453 313 R N 0.128 120.615 120.500 -0.023 0.000 2.152 313 R HA -0.078 4.261 4.340 -0.002 0.000 0.232 313 R C 2.385 178.755 176.300 0.116 0.000 1.117 313 R CA 1.681 57.803 56.100 0.037 0.000 0.981 313 R CB -0.877 29.443 30.300 0.033 0.000 0.870 313 R HN 0.378 nan 8.270 nan 0.000 0.451 314 T N -1.952 112.703 114.554 0.168 0.000 2.976 314 T HA -0.029 4.320 4.350 -0.002 0.000 0.257 314 T C 1.923 176.704 174.700 0.136 0.000 1.051 314 T CA 0.905 63.125 62.100 0.200 0.000 1.141 314 T CB -0.134 68.882 68.868 0.248 0.000 0.881 314 T HN 0.228 nan 8.240 nan 0.000 0.461 315 S N 2.301 118.045 115.700 0.073 0.000 2.562 315 S HA -0.006 4.463 4.470 -0.002 0.000 0.221 315 S C 2.038 176.640 174.600 0.004 0.000 0.975 315 S CA 0.010 58.244 58.200 0.056 0.000 0.918 315 S CB -0.606 62.645 63.200 0.086 0.000 0.772 315 S HN 0.777 nan 8.310 nan 0.000 0.531 316 R N 0.608 121.054 120.500 -0.091 0.000 2.280 316 R HA 0.124 4.463 4.340 -0.002 0.000 0.207 316 R C 0.243 176.353 176.300 -0.317 0.000 1.043 316 R CA 0.633 56.600 56.100 -0.223 0.000 1.006 316 R CB -0.420 29.676 30.300 -0.340 0.000 0.885 316 R HN 0.456 nan 8.270 nan 0.000 0.467 317 H N 0.145 119.243 119.070 0.045 0.000 2.670 317 H HA 0.514 5.068 4.556 -0.002 0.000 0.361 317 H C -0.386 174.966 175.328 0.041 0.000 1.169 317 H CA -0.850 55.228 56.048 0.050 0.000 1.198 317 H CB 1.644 31.433 29.762 0.045 0.000 1.700 317 H HN 0.194 nan 8.280 nan 0.000 0.542 318 A N 0.995 123.921 122.820 0.177 0.000 2.425 318 A HA 0.479 4.797 4.320 -0.002 0.000 0.242 318 A C 0.754 178.407 177.584 0.115 0.000 1.077 318 A CA 0.292 52.396 52.037 0.111 0.000 0.781 318 A CB -0.020 19.036 19.000 0.094 0.000 1.020 318 A HN 0.748 nan 8.150 nan 0.000 0.494 319 G N 0.201 109.054 108.800 0.087 0.000 2.400 319 G HA2 0.519 4.477 3.960 -0.002 0.000 0.333 319 G HA3 0.519 4.477 3.960 -0.002 0.000 0.333 319 G C -0.596 174.346 174.900 0.068 0.000 1.143 319 G CA -0.579 44.572 45.100 0.084 0.000 0.914 319 G HN 0.749 nan 8.290 nan 0.000 0.480 320 E N 1.296 121.532 120.200 0.059 0.000 1.858 320 E HA 0.180 4.529 4.350 -0.002 0.000 0.267 320 E C 0.107 176.731 176.600 0.040 0.000 1.215 320 E CA 0.070 56.485 56.400 0.025 0.000 0.952 320 E CB 0.414 30.111 29.700 -0.005 0.000 1.058 320 E HN 0.298 nan 8.360 nan 0.000 0.407 321 L N 1.897 123.153 121.223 0.056 0.000 3.289 321 L HA 0.120 4.458 4.340 -0.002 0.000 0.291 321 L C 0.874 177.832 176.870 0.147 0.000 1.279 321 L CA 0.012 54.928 54.840 0.126 0.000 1.025 321 L CB 0.435 42.574 42.059 0.134 0.000 1.413 321 L HN 0.341 nan 8.230 nan 0.000 0.593 322 S N -4.128 111.574 115.700 0.002 0.000 2.787 322 S HA 0.123 4.592 4.470 -0.002 0.000 0.255 322 S C 0.951 175.360 174.600 -0.317 0.000 1.051 322 S CA -0.379 57.673 58.200 -0.247 0.000 1.124 322 S CB -0.121 63.004 63.200 -0.125 0.000 1.104 322 S HN 0.255 nan 8.310 nan 0.000 0.623 323 N N 1.798 120.410 118.700 -0.146 0.000 2.550 323 N HA 0.125 4.863 4.740 -0.002 0.000 0.186 323 N C 1.095 176.583 175.510 -0.036 0.000 1.110 323 N CA 1.040 54.034 53.050 -0.094 0.000 0.912 323 N CB -0.539 37.892 38.487 -0.095 0.000 0.968 323 N HN 0.736 nan 8.380 nan 0.000 0.448 324 F N -0.498 119.471 119.950 0.033 0.000 2.451 324 F HA 0.080 4.605 4.527 -0.003 0.000 0.299 324 F C 1.311 177.065 175.800 -0.078 0.000 1.101 324 F CA 0.511 58.502 58.000 -0.015 0.000 1.436 324 F CB -0.777 38.221 39.000 -0.004 0.000 1.074 324 F HN -0.047 nan 8.300 nan 0.000 0.553 325 L N 0.546 121.386 121.223 -0.637 0.000 2.187 325 L HA -0.176 4.163 4.340 -0.002 0.000 0.213 325 L C 1.547 178.327 176.870 -0.150 0.000 1.100 325 L CA 1.187 55.789 54.840 -0.396 0.000 0.765 325 L CB -0.760 40.973 42.059 -0.543 0.000 0.904 325 L HN 0.101 nan 8.230 nan 0.000 0.437 326 D N -0.531 119.791 120.400 -0.131 0.000 2.363 326 D HA 0.052 4.690 4.640 -0.002 0.000 0.220 326 D C 0.891 176.956 176.300 -0.392 0.000 0.994 326 D CA 0.519 54.457 54.000 -0.104 0.000 0.890 326 D CB 0.100 40.974 40.800 0.124 0.000 0.906 326 D HN 0.262 nan 8.370 nan 0.000 0.530 327 M N 0.130 119.413 119.600 -0.529 0.000 2.242 327 M HA 0.027 4.506 4.480 -0.002 0.000 0.344 327 M C 1.659 177.817 176.300 -0.238 0.000 1.140 327 M CA -0.199 54.733 55.300 -0.614 0.000 1.160 327 M CB 1.555 33.890 32.600 -0.442 0.000 1.491 327 M HN -0.179 nan 8.290 nan 0.000 0.459 328 S N -0.035 115.565 115.700 -0.166 0.000 2.489 328 S HA 0.027 4.496 4.470 -0.002 0.000 0.228 328 S C 0.187 174.777 174.600 -0.017 0.000 0.995 328 S CA 0.590 58.765 58.200 -0.041 0.000 0.934 328 S CB 0.019 63.232 63.200 0.022 0.000 0.771 328 S HN 0.830 nan 8.310 nan 0.000 0.522 329 D N -1.447 118.907 120.400 -0.078 0.000 2.769 329 D HA 0.478 5.117 4.640 -0.002 0.000 0.309 329 D C -2.156 174.066 176.300 -0.130 0.000 1.315 329 D CA -0.385 53.584 54.000 -0.052 0.000 0.780 329 D CB 1.444 42.260 40.800 0.026 0.000 1.312 329 D HN 0.015 nan 8.370 nan 0.000 0.437 330 D N -0.514 119.832 120.400 -0.090 0.000 2.692 330 D HA 0.344 4.983 4.640 -0.002 0.000 0.303 330 D C 0.204 176.453 176.300 -0.085 0.000 1.278 330 D CA -0.364 53.569 54.000 -0.112 0.000 0.852 330 D CB 1.403 42.160 40.800 -0.073 0.000 1.375 330 D HN 0.292 nan 8.370 nan 0.000 0.453 331 L N 0.603 121.751 121.223 -0.125 0.000 2.607 331 L HA 0.285 4.623 4.340 -0.002 0.000 0.228 331 L C 0.732 177.556 176.870 -0.077 0.000 1.123 331 L CA 0.154 54.922 54.840 -0.120 0.000 0.890 331 L CB 0.019 41.921 42.059 -0.263 0.000 1.103 331 L HN 0.062 nan 8.230 nan 0.000 0.468 332 L N 0.029 121.210 121.223 -0.070 0.000 2.417 332 L HA 0.103 4.442 4.340 -0.002 0.000 0.268 332 L C 1.782 178.631 176.870 -0.034 0.000 1.158 332 L CA -0.121 54.686 54.840 -0.056 0.000 0.819 332 L CB 1.179 43.195 42.059 -0.073 0.000 1.112 332 L HN 0.175 nan 8.230 nan 0.000 0.458 333 T N -1.503 113.034 114.554 -0.027 0.000 2.951 333 T HA 0.021 4.369 4.350 -0.002 0.000 0.268 333 T C 0.528 175.219 174.700 -0.016 0.000 1.073 333 T CA 0.260 62.350 62.100 -0.017 0.000 1.134 333 T CB -0.004 68.856 68.868 -0.014 0.000 0.884 333 T HN 0.253 nan 8.240 nan 0.000 0.479 334 V N 3.152 123.052 119.914 -0.023 0.000 2.419 334 V HA 0.407 4.526 4.120 -0.002 0.000 0.287 334 V C -2.675 173.398 176.094 -0.036 0.000 1.017 334 V CA -2.209 60.078 62.300 -0.021 0.000 0.844 334 V CB 1.521 33.333 31.823 -0.019 0.000 1.011 334 V HN 0.161 nan 8.190 nan 0.000 0.429 335 P HA 0.186 nan 4.420 nan 0.000 0.269 335 P C -0.160 177.105 177.300 -0.058 0.000 1.209 335 P CA -0.151 62.919 63.100 -0.049 0.000 0.776 335 P CB 0.579 32.281 31.700 0.003 0.000 0.876 336 L N 2.726 123.859 121.223 -0.150 0.000 2.456 336 L HA 0.097 4.435 4.340 -0.002 0.000 0.272 336 L C 0.789 177.690 176.870 0.051 0.000 1.189 336 L CA 0.096 54.864 54.840 -0.120 0.000 0.846 336 L CB 0.056 41.903 42.059 -0.353 0.000 1.111 336 L HN 0.285 nan 8.230 nan 0.000 0.475 337 Q N 4.552 124.404 119.800 0.086 0.000 2.333 337 Q HA 0.531 4.870 4.340 -0.002 0.000 0.268 337 Q C -0.755 175.344 176.000 0.165 0.000 1.007 337 Q CA -0.333 55.552 55.803 0.136 0.000 0.810 337 Q CB 2.730 31.517 28.738 0.082 0.000 1.264 337 Q HN 0.529 nan 8.270 nan 0.000 0.452 338 I N 2.142 122.835 120.570 0.205 0.000 2.339 338 I HA 0.337 4.506 4.170 -0.002 0.000 0.290 338 I C -0.042 176.209 176.117 0.222 0.000 0.994 338 I CA -0.399 61.011 61.300 0.185 0.000 1.191 338 I CB 1.458 39.511 38.000 0.087 0.000 1.343 338 I HN 0.551 nan 8.210 nan 0.000 0.458 339 S N 1.954 117.758 115.700 0.172 0.000 2.540 339 S HA 0.457 4.926 4.470 -0.002 0.000 0.275 339 S C -0.539 174.133 174.600 0.120 0.000 1.123 339 S CA -0.806 57.479 58.200 0.142 0.000 0.907 339 S CB 1.833 65.094 63.200 0.100 0.000 1.081 339 S HN 0.763 nan 8.310 nan 0.000 0.476 340 D N 1.060 121.516 120.400 0.093 0.000 2.837 340 D HA -0.051 4.588 4.640 -0.002 0.000 0.230 340 D C 1.037 177.376 176.300 0.064 0.000 1.152 340 D CA 1.827 55.870 54.000 0.072 0.000 0.736 340 D CB -1.517 39.326 40.800 0.071 0.000 1.084 340 D HN 1.778 nan 8.370 nan 0.000 0.429 341 G N -0.701 108.141 108.800 0.071 0.000 2.203 341 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.263 341 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.263 341 G C 0.089 175.009 174.900 0.034 0.000 1.012 341 G CA 0.789 45.910 45.100 0.036 0.000 0.749 341 G HN 0.545 nan 8.290 nan 0.000 0.512 342 Q N -1.617 118.223 119.800 0.068 0.000 2.451 342 Q HA 0.774 5.113 4.340 -0.002 0.000 0.281 342 Q C -1.173 174.896 176.000 0.115 0.000 1.099 342 Q CA -1.099 54.739 55.803 0.059 0.000 0.806 342 Q CB 2.543 31.300 28.738 0.032 0.000 1.419 342 Q HN 0.340 nan 8.270 nan 0.000 0.427 343 L N 1.276 122.551 121.223 0.086 0.000 2.406 343 L HA 0.448 4.787 4.340 -0.002 0.000 0.272 343 L C -1.511 175.420 176.870 0.100 0.000 0.980 343 L CA -0.250 54.675 54.840 0.142 0.000 0.831 343 L CB 1.248 43.380 42.059 0.121 0.000 1.253 343 L HN 0.603 nan 8.230 nan 0.000 0.406 344 H N 2.206 121.291 119.070 0.025 0.000 2.511 344 H HA 0.612 5.167 4.556 -0.002 0.000 0.346 344 H C -0.247 175.081 175.328 -0.001 0.000 1.128 344 H CA -0.282 55.770 56.048 0.007 0.000 1.342 344 H CB 0.760 30.522 29.762 0.001 0.000 1.470 344 H HN 0.566 nan 8.280 nan 0.000 0.546 345 R N 1.510 122.058 120.500 0.079 0.000 2.594 345 R HA 0.269 4.608 4.340 -0.002 0.000 0.272 345 R C -0.337 175.989 176.300 0.043 0.000 1.074 345 R CA -0.667 55.452 56.100 0.031 0.000 1.105 345 R CB 0.376 30.661 30.300 -0.025 0.000 1.008 345 R HN 0.351 nan 8.270 nan 0.000 0.472 346 R N 2.810 123.321 120.500 0.018 0.000 2.640 346 R HA 0.027 4.366 4.340 -0.002 0.000 0.270 346 R C -1.507 174.794 176.300 0.002 0.000 1.024 346 R CA -1.497 54.609 56.100 0.010 0.000 1.085 346 R CB 0.044 30.344 30.300 0.000 0.000 0.963 346 R HN 0.707 nan 8.270 nan 0.000 0.426 347 P HA -0.011 nan 4.420 nan 0.000 0.231 347 P C 0.599 177.894 177.300 -0.009 0.000 1.168 347 P CA 0.507 63.603 63.100 -0.006 0.000 0.779 347 P CB 0.369 32.063 31.700 -0.009 0.000 0.844 348 G N 1.440 110.236 108.800 -0.007 0.000 2.599 348 G HA2 0.372 4.330 3.960 -0.002 0.000 0.264 348 G HA3 0.372 4.330 3.960 -0.002 0.000 0.264 348 G C -2.666 172.233 174.900 -0.002 0.000 1.200 348 G CA -1.098 43.999 45.100 -0.005 0.000 0.896 348 G HN 0.030 nan 8.290 nan 0.000 0.536 349 P HA 0.280 nan 4.420 nan 0.000 0.270 349 P C 1.061 178.374 177.300 0.021 0.000 1.223 349 P CA 1.248 64.354 63.100 0.009 0.000 0.785 349 P CB 0.680 32.386 31.700 0.009 0.000 0.923 350 G N 0.873 109.695 108.800 0.037 0.000 2.574 350 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.286 350 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.286 350 G C 0.752 175.681 174.900 0.049 0.000 1.212 350 G CA 0.249 45.389 45.100 0.067 0.000 0.979 350 G HN 0.492 nan 8.290 nan 0.000 0.557 351 L N 2.170 123.436 121.223 0.071 0.000 2.478 351 L HA 0.336 4.675 4.340 -0.002 0.000 0.223 351 L C 2.350 179.237 176.870 0.028 0.000 1.140 351 L CA 1.025 55.903 54.840 0.062 0.000 0.842 351 L CB -0.538 41.582 42.059 0.103 0.000 0.953 351 L HN 2.013 nan 8.230 nan 0.000 0.452 352 G N 1.620 110.432 108.800 0.020 0.000 2.176 352 G HA2 -0.284 3.674 3.960 -0.002 0.000 0.252 352 G HA3 -0.284 3.674 3.960 -0.002 0.000 0.252 352 G C 0.155 175.055 174.900 -0.000 0.000 1.024 352 G CA 0.677 45.780 45.100 0.006 0.000 0.755 352 G HN 0.500 nan 8.290 nan 0.000 0.507 353 I N -4.084 116.488 120.570 0.003 0.000 3.042 353 I HA 0.976 5.145 4.170 -0.002 0.000 0.310 353 I C -0.634 175.478 176.117 -0.008 0.000 1.117 353 I CA -1.498 59.797 61.300 -0.008 0.000 1.003 353 I CB 2.509 40.501 38.000 -0.013 0.000 1.228 353 I HN 0.087 nan 8.210 nan 0.000 0.443 354 E N 3.083 123.272 120.200 -0.017 0.000 2.308 354 E HA 0.436 4.785 4.350 -0.002 0.000 0.275 354 E C -1.622 174.963 176.600 -0.025 0.000 0.890 354 E CA -0.829 55.561 56.400 -0.017 0.000 0.754 354 E CB 2.349 32.041 29.700 -0.013 0.000 1.207 354 E HN 0.556 nan 8.360 nan 0.000 0.426 355 I N 3.259 123.812 120.570 -0.027 0.000 2.416 355 I HA 0.084 4.253 4.170 -0.002 0.000 0.288 355 I C 0.296 176.397 176.117 -0.026 0.000 1.051 355 I CA -0.114 61.163 61.300 -0.039 0.000 1.375 355 I CB 0.752 38.725 38.000 -0.045 0.000 1.407 355 I HN 0.631 nan 8.210 nan 0.000 0.516 356 D N 9.266 129.650 120.400 -0.026 0.000 2.339 356 D HA 0.120 4.758 4.640 -0.002 0.000 0.256 356 D C -1.722 174.575 176.300 -0.004 0.000 1.214 356 D CA -1.597 52.397 54.000 -0.011 0.000 0.877 356 D CB 1.846 42.644 40.800 -0.003 0.000 1.111 356 D HN 0.209 nan 8.370 nan 0.000 0.478 357 P HA -0.132 nan 4.420 nan 0.000 0.216 357 P C 0.739 178.046 177.300 0.012 0.000 1.153 357 P CA 0.945 64.049 63.100 0.007 0.000 0.858 357 P CB 0.362 32.066 31.700 0.008 0.000 0.789 358 D N -0.855 119.550 120.400 0.008 0.000 2.144 358 D HA -0.120 4.519 4.640 -0.002 0.000 0.200 358 D C 1.813 178.124 176.300 0.019 0.000 0.978 358 D CA 1.006 55.009 54.000 0.004 0.000 0.833 358 D CB -0.229 40.563 40.800 -0.014 0.000 0.961 358 D HN 0.152 nan 8.370 nan 0.000 0.470 359 K N 0.707 121.132 120.400 0.042 0.000 2.057 359 K HA -0.074 4.245 4.320 -0.002 0.000 0.206 359 K C 2.181 178.872 176.600 0.152 0.000 1.050 359 K CA 0.179 56.541 56.287 0.125 0.000 0.935 359 K CB -0.701 31.880 32.500 0.135 0.000 0.715 359 K HN 0.149 nan 8.250 nan 0.000 0.439 360 L N 1.318 122.574 121.223 0.056 0.000 2.046 360 L HA -0.089 4.250 4.340 -0.002 0.000 0.208 360 L C 2.176 179.082 176.870 0.060 0.000 1.077 360 L CA 1.961 56.816 54.840 0.026 0.000 0.747 360 L CB -0.830 41.221 42.059 -0.013 0.000 0.896 360 L HN 0.147 nan 8.230 nan 0.000 0.432 361 A N -1.493 121.355 122.820 0.046 0.000 1.933 361 A HA -0.299 4.020 4.320 -0.002 0.000 0.218 361 A C 2.281 179.880 177.584 0.026 0.000 1.175 361 A CA 1.858 53.917 52.037 0.038 0.000 0.628 361 A CB -0.995 18.023 19.000 0.030 0.000 0.814 361 A HN 0.727 nan 8.150 nan 0.000 0.444 362 H N -2.315 116.685 119.070 -0.117 0.000 2.363 362 H HA -0.056 4.499 4.556 -0.002 0.000 0.301 362 H C 1.343 176.500 175.328 -0.284 0.000 1.074 362 H CA 1.901 57.788 56.048 -0.268 0.000 1.354 362 H CB -0.129 29.341 29.762 -0.485 0.000 1.397 362 H HN 0.531 nan 8.280 nan 0.000 0.516 363 Y N 0.890 121.212 120.300 0.037 0.000 2.500 363 Y HA 0.114 4.663 4.550 -0.002 0.000 0.270 363 Y C 0.912 176.878 175.900 0.109 0.000 1.134 363 Y CA -0.008 58.116 58.100 0.041 0.000 1.293 363 Y CB -0.057 38.483 38.460 0.134 0.000 1.063 363 Y HN 0.154 nan 8.280 nan 0.000 0.534 364 R N 0.668 121.294 120.500 0.211 0.000 2.734 364 R HA 0.134 4.473 4.340 -0.002 0.000 0.266 364 R C 0.295 176.675 176.300 0.134 0.000 1.044 364 R CA 0.986 57.213 56.100 0.210 0.000 1.128 364 R CB 0.055 30.442 30.300 0.145 0.000 1.010 364 R HN 0.172 nan 8.270 nan 0.000 0.461 365 T N -2.632 112.000 114.554 0.131 0.000 3.252 365 T HA 0.086 4.434 4.350 -0.002 0.000 0.286 365 T C -0.294 174.441 174.700 0.059 0.000 1.013 365 T CA -0.678 61.469 62.100 0.078 0.000 0.914 365 T CB -0.212 68.699 68.868 0.072 0.000 1.131 365 T HN 0.762 nan 8.240 nan 0.000 0.529 366 D N 0.000 120.439 120.400 0.065 0.000 6.856 366 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 366 D CA 0.000 54.030 54.000 0.050 0.000 0.868 366 D CB 0.000 40.836 40.800 0.060 0.000 0.688 366 D HN 0.000 nan 8.370 nan 0.000 0.683