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 3m6i_1_A DATA FIRST_RESID 5 DATA SEQUENCE ASKTNIGVFT NPQHDLWISE ASPSLESVQK GEELKEGEVT VAVRSTGICG DATA SEQUENCE SDVHFWKHGC IGPMIVECDH VLGHESAGEV IAVHPSVKSI KVGDRVAIEP DATA SEQUENCE QVICNACEPC LTGRYNGCER VDFLSTPPVP GLLRRYVNHP AVWCHKIGNM DATA SEQUENCE SYENGAMLEP LSVALAGLQR AGVRLGDPVL ICGAGPIGLI TMLCAKAAGA DATA SEQUENCE CPLVITDIDE GRLKFAKEIC PEVVTHKVER LSAEESAKKI VESFGGIEPA DATA SEQUENCE VALECTGVES SIAAAIWAVK FGGKVFVIGV GKNEIQIPFM RASVREVDLQ DATA SEQUENCE FQYRYCNTWP RAIRLVENGL VDLTRLVTHR FPLEDALKAF ETASDPKTGA DATA SEQUENCE IKVQIQSL 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.588 177.584 0.006 0.000 1.274 5 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 5 A CB 0.000 18.875 19.000 -0.208 0.000 0.831 6 S N 0.770 116.523 115.700 0.089 0.000 2.727 6 S HA 0.286 4.755 4.470 -0.001 0.000 0.249 6 S C 0.524 175.187 174.600 0.106 0.000 1.079 6 S CA 0.151 58.393 58.200 0.070 0.000 0.912 6 S CB -0.093 63.137 63.200 0.050 0.000 0.861 6 S HN 0.562 nan 8.310 nan 0.000 0.484 7 K N 2.314 122.813 120.400 0.164 0.000 2.154 7 K HA 0.432 4.751 4.320 -0.001 0.000 0.264 7 K C -0.530 176.178 176.600 0.179 0.000 1.008 7 K CA -0.176 56.188 56.287 0.128 0.000 0.937 7 K CB 0.546 33.086 32.500 0.067 0.000 1.002 7 K HN 0.113 nan 8.250 nan 0.000 0.469 8 T N 2.171 116.787 114.554 0.104 0.000 2.928 8 T HA -0.037 4.312 4.350 -0.001 0.000 0.305 8 T C 0.338 175.079 174.700 0.070 0.000 1.035 8 T CA -0.164 62.000 62.100 0.107 0.000 1.145 8 T CB 0.079 68.982 68.868 0.060 0.000 0.963 8 T HN 0.390 nan 8.240 nan 0.000 0.545 9 N N 3.479 122.252 118.700 0.121 0.000 2.416 9 N HA 0.157 4.896 4.740 -0.001 0.000 0.265 9 N C -0.127 175.377 175.510 -0.010 0.000 1.195 9 N CA -0.272 52.773 53.050 -0.008 0.000 0.943 9 N CB -0.184 38.380 38.487 0.127 0.000 1.115 9 N HN 0.628 nan 8.380 nan 0.000 0.481 10 I N -0.254 120.275 120.570 -0.068 0.000 3.100 10 I HA 0.936 5.105 4.170 -0.001 0.000 0.312 10 I C 0.466 176.550 176.117 -0.054 0.000 1.063 10 I CA -1.042 60.252 61.300 -0.010 0.000 1.031 10 I CB 2.043 40.036 38.000 -0.011 0.000 1.243 10 I HN 0.364 nan 8.210 nan 0.000 0.483 11 G N 1.220 110.025 108.800 0.008 0.000 2.695 11 G HA2 0.589 4.549 3.960 -0.001 0.000 0.290 11 G HA3 0.589 4.549 3.960 -0.001 0.000 0.290 11 G C -1.728 172.992 174.900 -0.299 0.000 1.410 11 G CA -0.633 44.328 45.100 -0.233 0.000 0.844 11 G HN 0.517 nan 8.290 nan 0.000 0.478 12 V N 0.811 120.392 119.914 -0.554 0.000 2.357 12 V HA 0.562 4.681 4.120 -0.001 0.000 0.284 12 V C -0.904 174.716 176.094 -0.790 0.000 1.018 12 V CA -0.400 61.592 62.300 -0.515 0.000 0.841 12 V CB 0.341 31.939 31.823 -0.375 0.000 0.991 12 V HN 0.505 nan 8.190 nan 0.000 0.437 13 F N 2.170 121.589 119.950 -0.885 0.000 2.507 13 F HA 0.743 5.270 4.527 -0.001 0.000 0.327 13 F C 0.567 175.787 175.800 -0.967 0.000 1.068 13 F CA -0.473 56.908 58.000 -1.030 0.000 0.965 13 F CB 2.366 40.417 39.000 -1.582 0.000 1.192 13 F HN 0.421 nan 8.300 nan 0.000 0.476 14 T N 0.981 115.370 114.554 -0.276 0.000 2.864 14 T HA 0.624 4.974 4.350 -0.001 0.000 0.289 14 T C -1.404 173.527 174.700 0.385 0.000 1.082 14 T CA -0.654 61.519 62.100 0.122 0.000 1.009 14 T CB 1.296 70.289 68.868 0.208 0.000 1.234 14 T HN 0.781 nan 8.240 nan 0.000 0.526 15 N N 0.613 119.592 118.700 0.465 0.000 2.732 15 N HA 0.515 5.254 4.740 -0.001 0.000 0.259 15 N C -2.714 172.895 175.510 0.165 0.000 1.402 15 N CA -1.716 51.535 53.050 0.335 0.000 0.829 15 N CB 0.613 39.300 38.487 0.334 0.000 1.495 15 N HN 0.149 nan 8.380 nan 0.000 0.511 16 P HA -0.091 nan 4.420 nan 0.000 0.219 16 P C 0.438 177.511 177.300 -0.377 0.000 1.146 16 P CA 1.505 64.561 63.100 -0.074 0.000 0.808 16 P CB 0.179 31.859 31.700 -0.034 0.000 0.779 17 Q N -2.190 117.466 119.800 -0.241 0.000 2.488 17 Q HA -0.043 4.296 4.340 -0.001 0.000 0.211 17 Q C -0.058 175.784 176.000 -0.264 0.000 0.967 17 Q CA 0.437 56.072 55.803 -0.279 0.000 0.926 17 Q CB -1.065 27.607 28.738 -0.110 0.000 0.992 17 Q HN 0.463 nan 8.270 nan 0.000 0.506 18 H N -1.558 117.599 119.070 0.145 0.000 2.941 18 H HA -0.125 4.431 4.556 -0.001 0.000 0.279 18 H C -1.000 174.533 175.328 0.342 0.000 1.247 18 H CA 0.222 56.378 56.048 0.180 0.000 1.129 18 H CB -1.681 28.056 29.762 -0.041 0.000 1.313 18 H HN 0.216 nan 8.280 nan 0.000 0.384 19 D N 0.716 121.367 120.400 0.418 0.000 2.312 19 D HA 0.502 5.142 4.640 -0.001 0.000 0.248 19 D C 0.341 176.949 176.300 0.513 0.000 1.086 19 D CA -0.424 53.834 54.000 0.430 0.000 0.948 19 D CB 1.904 42.837 40.800 0.223 0.000 1.162 19 D HN 0.129 nan 8.370 nan 0.000 0.446 20 L N 2.397 123.794 121.223 0.290 0.000 2.438 20 L HA 0.603 4.942 4.340 -0.001 0.000 0.270 20 L C -1.835 175.085 176.870 0.083 0.000 0.972 20 L CA -0.462 54.303 54.840 -0.124 0.000 0.831 20 L CB 1.143 42.565 42.059 -1.061 0.000 1.273 20 L HN 0.609 nan 8.230 nan 0.000 0.405 21 W N 5.283 126.472 121.300 -0.185 0.000 3.137 21 W HA 0.694 5.353 4.660 -0.001 0.000 0.324 21 W C -1.705 174.799 176.519 -0.023 0.000 1.253 21 W CA -1.297 55.983 57.345 -0.109 0.000 1.183 21 W CB 0.445 29.859 29.460 -0.077 0.000 1.424 21 W HN 0.589 nan 8.180 nan 0.000 0.566 22 I N 1.576 122.122 120.570 -0.040 0.000 2.488 22 I HA 0.864 5.034 4.170 -0.001 0.000 0.299 22 I C -0.128 176.020 176.117 0.052 0.000 0.984 22 I CA -0.476 60.791 61.300 -0.054 0.000 1.250 22 I CB 1.729 39.714 38.000 -0.025 0.000 1.389 22 I HN 0.589 nan 8.210 nan 0.000 0.488 23 S N 2.402 118.143 115.700 0.070 0.000 2.595 23 S HA 0.232 4.701 4.470 -0.001 0.000 0.270 23 S C -1.089 173.571 174.600 0.100 0.000 1.145 23 S CA -0.756 57.463 58.200 0.033 0.000 0.825 23 S CB 1.423 64.508 63.200 -0.192 0.000 1.107 23 S HN 0.912 nan 8.310 nan 0.000 0.461 24 E N 0.943 121.169 120.200 0.044 0.000 2.418 24 E HA 0.529 4.878 4.350 -0.001 0.000 0.261 24 E C -0.389 176.296 176.600 0.142 0.000 1.070 24 E CA 0.242 56.685 56.400 0.072 0.000 0.931 24 E CB 0.692 30.417 29.700 0.041 0.000 0.954 24 E HN 0.783 nan 8.360 nan 0.000 0.439 25 A N 2.613 125.516 122.820 0.139 0.000 2.594 25 A HA 0.563 4.883 4.320 -0.001 0.000 0.291 25 A C -1.026 176.623 177.584 0.108 0.000 1.105 25 A CA -0.770 51.369 52.037 0.170 0.000 0.694 25 A CB 1.936 21.013 19.000 0.129 0.000 1.291 25 A HN 0.550 nan 8.150 nan 0.000 0.410 26 S N 1.771 117.528 115.700 0.095 0.000 2.654 26 S HA 0.727 5.196 4.470 -0.001 0.000 0.283 26 S C -2.435 172.210 174.600 0.074 0.000 1.180 26 S CA -1.049 57.199 58.200 0.080 0.000 1.021 26 S CB 0.940 64.180 63.200 0.067 0.000 1.018 26 S HN 0.671 nan 8.310 nan 0.000 0.532 27 P HA 0.123 nan 4.420 nan 0.000 0.272 27 P C -0.339 177.027 177.300 0.110 0.000 1.240 27 P CA -0.374 62.775 63.100 0.082 0.000 0.791 27 P CB 0.272 32.010 31.700 0.063 0.000 0.978 28 S N 0.533 116.279 115.700 0.077 0.000 2.603 28 S HA 0.123 4.592 4.470 -0.001 0.000 0.268 28 S C 1.518 176.155 174.600 0.062 0.000 1.317 28 S CA -0.792 57.457 58.200 0.082 0.000 1.012 28 S CB 0.145 63.376 63.200 0.052 0.000 0.926 28 S HN 0.479 nan 8.310 nan 0.000 0.539 29 L N 0.490 121.762 121.223 0.081 0.000 1.990 29 L HA -0.191 4.148 4.340 -0.001 0.000 0.213 29 L C 2.860 179.692 176.870 -0.063 0.000 1.072 29 L CA 2.243 57.082 54.840 -0.002 0.000 0.755 29 L CB -0.541 41.552 42.059 0.057 0.000 0.889 29 L HN 0.995 nan 8.230 nan 0.000 0.432 30 E N -0.926 119.263 120.200 -0.020 0.000 2.051 30 E HA -0.257 4.093 4.350 -0.001 0.000 0.192 30 E C 2.236 178.816 176.600 -0.033 0.000 0.991 30 E CA 1.357 57.742 56.400 -0.025 0.000 0.799 30 E CB -0.016 29.681 29.700 -0.006 0.000 0.748 30 E HN 0.450 nan 8.360 nan 0.000 0.449 31 S N 0.040 115.728 115.700 -0.020 0.000 2.381 31 S HA -0.219 4.250 4.470 -0.001 0.000 0.230 31 S C 2.194 176.767 174.600 -0.044 0.000 1.052 31 S CA 1.992 60.181 58.200 -0.018 0.000 1.068 31 S CB -0.558 62.643 63.200 0.002 0.000 0.918 31 S HN 0.366 nan 8.310 nan 0.000 0.448 32 V N -0.154 119.707 119.914 -0.088 0.000 2.548 32 V HA -0.007 4.112 4.120 -0.001 0.000 0.249 32 V C 2.126 178.140 176.094 -0.133 0.000 1.055 32 V CA 1.993 64.210 62.300 -0.138 0.000 1.065 32 V CB -0.959 30.696 31.823 -0.280 0.000 0.681 32 V HN 0.561 nan 8.190 nan 0.000 0.462 33 Q N 0.977 120.704 119.800 -0.122 0.000 2.224 33 Q HA -0.071 4.269 4.340 -0.001 0.000 0.203 33 Q C 1.984 177.947 176.000 -0.063 0.000 0.970 33 Q CA 1.689 57.435 55.803 -0.096 0.000 0.865 33 Q CB -0.032 28.660 28.738 -0.078 0.000 0.922 33 Q HN 0.863 nan 8.270 nan 0.000 0.445 34 K N -1.530 118.840 120.400 -0.050 0.000 2.374 34 K HA 0.163 4.483 4.320 -0.001 0.000 0.202 34 K C 0.462 177.044 176.600 -0.031 0.000 1.040 34 K CA 0.617 56.883 56.287 -0.036 0.000 1.085 34 K CB 0.804 33.288 32.500 -0.026 0.000 0.873 34 K HN 0.092 nan 8.250 nan 0.000 0.539 35 G N 2.553 111.333 108.800 -0.033 0.000 2.314 35 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.292 35 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.292 35 G C 0.381 175.283 174.900 0.003 0.000 1.059 35 G CA 0.550 45.640 45.100 -0.016 0.000 0.982 35 G HN 0.388 nan 8.290 nan 0.000 0.505 36 E N 0.422 120.622 120.200 0.000 0.000 1.998 36 E HA -0.088 4.261 4.350 -0.001 0.000 0.196 36 E C 2.132 178.747 176.600 0.024 0.000 1.003 36 E CA 1.426 57.832 56.400 0.010 0.000 0.829 36 E CB -0.275 29.428 29.700 0.005 0.000 0.777 36 E HN 0.779 nan 8.360 nan 0.000 0.460 37 E N 0.545 120.758 120.200 0.021 0.000 2.526 37 E HA -0.054 4.296 4.350 -0.001 0.000 0.198 37 E C -0.159 176.461 176.600 0.032 0.000 1.091 37 E CA -0.293 56.121 56.400 0.025 0.000 0.880 37 E CB -0.032 29.681 29.700 0.022 0.000 0.873 37 E HN -0.065 nan 8.360 nan 0.000 0.527 38 L N 2.220 123.475 121.223 0.053 0.000 2.433 38 L HA 0.056 4.396 4.340 -0.001 0.000 0.284 38 L C 0.308 177.227 176.870 0.081 0.000 1.120 38 L CA 0.534 55.421 54.840 0.077 0.000 0.879 38 L CB 0.005 42.131 42.059 0.113 0.000 1.232 38 L HN -0.141 nan 8.230 nan 0.000 0.454 39 K N 2.272 122.654 120.400 -0.031 0.000 2.332 39 K HA 0.143 4.462 4.320 -0.001 0.000 0.246 39 K C 0.150 176.468 176.600 -0.469 0.000 1.066 39 K CA -0.818 55.377 56.287 -0.153 0.000 0.898 39 K CB 0.331 32.768 32.500 -0.105 0.000 1.192 39 K HN 0.378 nan 8.250 nan 0.000 0.509 40 E N 0.489 120.403 120.200 -0.477 0.000 2.417 40 E HA -0.031 4.318 4.350 -0.001 0.000 0.261 40 E C 0.708 177.119 176.600 -0.316 0.000 1.000 40 E CA 0.947 57.027 56.400 -0.534 0.000 0.919 40 E CB 0.537 30.084 29.700 -0.255 0.000 0.955 40 E HN 0.805 nan 8.360 nan 0.000 0.455 41 G N 3.772 112.418 108.800 -0.257 0.000 2.168 41 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.263 41 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.263 41 G C 0.238 175.088 174.900 -0.082 0.000 0.977 41 G CA 0.636 45.668 45.100 -0.113 0.000 0.659 41 G HN 0.521 nan 8.290 nan 0.000 0.533 42 E N -0.486 119.665 120.200 -0.081 0.000 2.248 42 E HA 0.621 4.971 4.350 -0.001 0.000 0.272 42 E C 0.433 177.053 176.600 0.033 0.000 1.008 42 E CA -0.224 56.160 56.400 -0.027 0.000 0.856 42 E CB 2.339 32.018 29.700 -0.034 0.000 1.120 42 E HN 0.740 nan 8.360 nan 0.000 0.397 43 V N -1.444 118.493 119.914 0.038 0.000 3.141 43 V HA 0.658 4.778 4.120 -0.001 0.000 0.312 43 V C -0.497 175.628 176.094 0.053 0.000 1.157 43 V CA -0.742 61.585 62.300 0.046 0.000 1.041 43 V CB 2.012 33.856 31.823 0.035 0.000 1.071 43 V HN 0.607 nan 8.190 nan 0.000 0.441 44 T N 1.321 115.898 114.554 0.038 0.000 2.807 44 T HA 0.735 5.084 4.350 -0.001 0.000 0.279 44 T C -0.622 174.102 174.700 0.040 0.000 0.993 44 T CA -0.405 61.718 62.100 0.038 0.000 0.970 44 T CB 1.479 70.347 68.868 0.000 0.000 0.950 44 T HN 0.771 nan 8.240 nan 0.000 0.441 45 V N 2.183 122.131 119.914 0.057 0.000 2.540 45 V HA 0.704 4.823 4.120 -0.001 0.000 0.302 45 V C 0.129 176.273 176.094 0.084 0.000 1.035 45 V CA -1.156 61.171 62.300 0.046 0.000 0.873 45 V CB 1.678 33.506 31.823 0.008 0.000 0.992 45 V HN 1.090 nan 8.190 nan 0.000 0.428 46 A N 4.733 127.604 122.820 0.085 0.000 2.343 46 A HA 0.570 4.890 4.320 -0.001 0.000 0.305 46 A C -0.082 177.466 177.584 -0.059 0.000 1.308 46 A CA -0.306 51.797 52.037 0.109 0.000 0.949 46 A CB 0.088 19.174 19.000 0.144 0.000 1.148 46 A HN 0.739 nan 8.150 nan 0.000 0.545 47 V N 5.328 125.184 119.914 -0.096 0.000 2.458 47 V HA -0.006 4.113 4.120 -0.001 0.000 0.287 47 V C 1.373 177.335 176.094 -0.219 0.000 1.009 47 V CA 0.300 62.508 62.300 -0.153 0.000 1.091 47 V CB -0.011 31.727 31.823 -0.141 0.000 0.960 47 V HN 0.965 nan 8.190 nan 0.000 0.476 48 R N 2.282 122.579 120.500 -0.338 0.000 2.128 48 R HA 0.207 4.547 4.340 -0.001 0.000 0.211 48 R C 0.670 176.828 176.300 -0.235 0.000 1.067 48 R CA 0.396 56.231 56.100 -0.443 0.000 1.010 48 R CB 0.461 30.077 30.300 -1.140 0.000 0.922 48 R HN 0.599 nan 8.270 nan 0.000 0.457 49 S N -0.320 115.295 115.700 -0.142 0.000 2.536 49 S HA 0.465 4.934 4.470 -0.001 0.000 0.271 49 S C -1.410 173.177 174.600 -0.021 0.000 1.134 49 S CA -0.389 57.789 58.200 -0.037 0.000 0.897 49 S CB 2.227 65.453 63.200 0.043 0.000 1.094 49 S HN 0.061 nan 8.310 nan 0.000 0.473 50 T N 2.270 116.813 114.554 -0.018 0.000 3.172 50 T HA 0.547 4.896 4.350 -0.001 0.000 0.320 50 T C 0.004 174.684 174.700 -0.033 0.000 1.085 50 T CA -0.617 61.466 62.100 -0.030 0.000 1.052 50 T CB 1.459 70.295 68.868 -0.054 0.000 1.107 50 T HN 0.759 nan 8.240 nan 0.000 0.458 51 G N 1.973 110.748 108.800 -0.042 0.000 2.420 51 G HA2 0.644 4.603 3.960 -0.001 0.000 0.284 51 G HA3 0.644 4.603 3.960 -0.001 0.000 0.284 51 G C -0.324 174.502 174.900 -0.123 0.000 1.177 51 G CA -0.649 44.417 45.100 -0.057 0.000 0.841 51 G HN 0.776 nan 8.290 nan 0.000 0.527 52 I N 1.070 121.545 120.570 -0.157 0.000 2.325 52 I HA 0.194 4.364 4.170 -0.001 0.000 0.291 52 I C 0.520 176.550 176.117 -0.145 0.000 1.019 52 I CA -0.464 60.683 61.300 -0.255 0.000 1.302 52 I CB 1.131 38.844 38.000 -0.478 0.000 1.401 52 I HN 0.383 nan 8.210 nan 0.000 0.485 53 C N 4.690 123.936 119.300 -0.089 0.000 2.335 53 C HA 0.547 5.007 4.460 -0.001 0.000 0.363 53 C C 1.965 177.007 174.990 0.086 0.000 1.198 53 C CA -0.094 58.940 59.018 0.025 0.000 2.279 53 C CB 0.916 28.716 27.740 0.101 0.000 2.334 53 C HN 1.015 nan 8.230 nan 0.000 0.559 54 G N 1.818 110.681 108.800 0.105 0.000 2.446 54 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.217 54 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.217 54 G C 1.736 176.732 174.900 0.159 0.000 1.168 54 G CA 1.353 46.522 45.100 0.115 0.000 0.771 54 G HN 0.853 nan 8.290 nan 0.000 0.551 55 S N 0.581 116.383 115.700 0.170 0.000 2.402 55 S HA -0.303 4.166 4.470 -0.001 0.000 0.281 55 S C 2.082 176.869 174.600 0.312 0.000 1.097 55 S CA 2.142 60.458 58.200 0.193 0.000 1.368 55 S CB -0.645 62.825 63.200 0.451 0.000 1.255 55 S HN 0.556 nan 8.310 nan 0.000 0.450 56 D N 0.275 120.962 120.400 0.478 0.000 2.154 56 D HA -0.131 4.508 4.640 -0.001 0.000 0.190 56 D C 2.092 178.782 176.300 0.651 0.000 1.003 56 D CA 1.702 56.065 54.000 0.603 0.000 0.849 56 D CB -0.837 40.232 40.800 0.448 0.000 0.942 56 D HN 0.359 nan 8.370 nan 0.000 0.446 57 V N 0.626 120.827 119.914 0.479 0.000 2.332 57 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 57 V C 2.348 178.671 176.094 0.383 0.000 1.055 57 V CA 1.876 64.487 62.300 0.518 0.000 1.038 57 V CB -0.672 31.339 31.823 0.312 0.000 0.651 57 V HN 0.219 nan 8.190 nan 0.000 0.450 58 H N -0.893 118.300 119.070 0.206 0.000 2.357 58 H HA -0.110 4.446 4.556 -0.001 0.000 0.301 58 H C 1.988 177.423 175.328 0.177 0.000 1.082 58 H CA 1.807 57.932 56.048 0.129 0.000 1.342 58 H CB -0.160 29.587 29.762 -0.025 0.000 1.389 58 H HN 0.335 nan 8.280 nan 0.000 0.511 59 F N -0.877 119.276 119.950 0.338 0.000 2.095 59 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 59 F C 2.208 178.198 175.800 0.317 0.000 1.104 59 F CA 1.397 59.579 58.000 0.303 0.000 1.232 59 F CB -1.076 38.125 39.000 0.336 0.000 0.987 59 F HN 0.365 nan 8.300 nan 0.000 0.475 60 W N 1.769 123.277 121.300 0.347 0.000 2.332 60 W HA -0.195 4.464 4.660 -0.001 0.000 0.321 60 W C 2.076 178.647 176.519 0.086 0.000 1.219 60 W CA 1.685 59.153 57.345 0.205 0.000 1.277 60 W CB -0.663 28.895 29.460 0.162 0.000 1.161 60 W HN -0.244 nan 8.180 nan 0.000 0.476 61 K N -0.929 119.228 120.400 -0.405 0.000 2.217 61 K HA -0.106 4.213 4.320 -0.001 0.000 0.202 61 K C 1.677 177.503 176.600 -1.289 0.000 1.051 61 K CA 1.455 57.151 56.287 -0.985 0.000 0.952 61 K CB -0.456 31.452 32.500 -0.985 0.000 0.736 61 K HN 0.456 nan 8.250 nan 0.000 0.453 62 H N -2.249 116.497 119.070 -0.540 0.000 3.400 62 H HA 0.145 4.700 4.556 -0.001 0.000 0.251 62 H C 1.077 176.425 175.328 0.033 0.000 1.040 62 H CA 0.840 56.594 56.048 -0.490 0.000 1.175 62 H CB 1.394 30.765 29.762 -0.652 0.000 1.487 62 H HN 0.333 nan 8.280 nan 0.000 0.505 63 G N 1.454 110.453 108.800 0.331 0.000 2.176 63 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.253 63 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.253 63 G C 0.413 175.562 174.900 0.415 0.000 0.979 63 G CA 0.313 45.667 45.100 0.424 0.000 0.641 63 G HN 0.709 nan 8.290 nan 0.000 0.530 64 C N -2.672 116.868 119.300 0.399 0.000 3.275 64 C HA 0.837 5.296 4.460 -0.001 0.000 0.340 64 C C 0.797 175.889 174.990 0.169 0.000 1.366 64 C CA -0.478 58.749 59.018 0.348 0.000 1.227 64 C CB 0.725 28.598 27.740 0.222 0.000 1.512 64 C HN 0.132 nan 8.230 nan 0.000 0.461 65 I N 0.341 120.962 120.570 0.085 0.000 3.674 65 I HA 0.405 4.574 4.170 -0.001 0.000 0.248 65 I C 1.550 177.649 176.117 -0.030 0.000 1.134 65 I CA 1.660 62.920 61.300 -0.066 0.000 1.519 65 I CB -0.705 37.182 38.000 -0.187 0.000 1.598 65 I HN 1.085 nan 8.210 nan 0.000 0.442 66 G N 1.788 110.591 108.800 0.004 0.000 2.890 66 G HA2 0.220 4.179 3.960 -0.001 0.000 0.199 66 G HA3 0.220 4.179 3.960 -0.001 0.000 0.199 66 G C -1.848 173.058 174.900 0.010 0.000 1.729 66 G CA 0.327 45.413 45.100 -0.023 0.000 0.767 66 G HN 0.133 nan 8.290 nan 0.000 0.804 67 P HA 0.130 nan 4.420 nan 0.000 0.242 67 P C 0.321 177.655 177.300 0.056 0.000 1.197 67 P CA 0.461 63.567 63.100 0.010 0.000 0.765 67 P CB 0.064 31.749 31.700 -0.025 0.000 0.936 68 M N 1.189 120.855 119.600 0.110 0.000 2.135 68 M HA 0.246 4.725 4.480 -0.001 0.000 0.345 68 M C -0.219 176.235 176.300 0.256 0.000 1.340 68 M CA 0.112 55.529 55.300 0.195 0.000 1.162 68 M CB 0.662 33.457 32.600 0.325 0.000 1.570 68 M HN -0.215 nan 8.290 nan 0.000 0.454 69 I N 3.863 124.514 120.570 0.135 0.000 2.436 69 I HA 0.335 4.504 4.170 -0.001 0.000 0.289 69 I C -0.199 175.929 176.117 0.018 0.000 1.010 69 I CA -0.928 60.443 61.300 0.120 0.000 1.098 69 I CB 1.723 39.769 38.000 0.077 0.000 1.266 69 I HN 0.230 nan 8.210 nan 0.000 0.434 70 V N 6.171 126.114 119.914 0.049 0.000 2.387 70 V HA 0.128 4.248 4.120 -0.001 0.000 0.260 70 V C 0.616 176.726 176.094 0.026 0.000 1.054 70 V CA -0.175 62.102 62.300 -0.039 0.000 0.967 70 V CB -0.190 31.667 31.823 0.057 0.000 1.036 70 V HN 0.688 nan 8.190 nan 0.000 0.481 71 E N 4.447 124.647 120.200 0.000 0.000 2.884 71 E HA 0.507 4.856 4.350 -0.001 0.000 0.221 71 E C -0.292 176.335 176.600 0.046 0.000 1.137 71 E CA -0.120 56.296 56.400 0.026 0.000 1.160 71 E CB 0.923 30.633 29.700 0.017 0.000 1.385 71 E HN 1.019 nan 8.360 nan 0.000 0.442 72 C N -1.058 118.288 119.300 0.077 0.000 0.173 72 C HA -0.115 4.344 4.460 -0.001 0.000 0.017 72 C C -1.142 173.969 174.990 0.203 0.000 0.171 72 C CA -1.436 57.652 59.018 0.117 0.000 0.499 72 C CB -0.662 27.134 27.740 0.093 0.000 3.212 72 C HN 0.454 nan 8.230 nan 0.000 1.118 73 D N 2.563 123.117 120.400 0.257 0.000 2.479 73 D HA 0.422 5.061 4.640 -0.001 0.000 0.257 73 D C -0.008 176.534 176.300 0.403 0.000 1.230 73 D CA 1.737 55.969 54.000 0.387 0.000 0.912 73 D CB -0.032 40.968 40.800 0.335 0.000 1.130 73 D HN 0.901 nan 8.370 nan 0.000 0.515 74 H N 0.873 120.080 119.070 0.227 0.000 2.759 74 H HA 0.462 5.018 4.556 -0.001 0.000 0.354 74 H C -1.377 173.829 175.328 -0.203 0.000 1.074 74 H CA -0.848 55.218 56.048 0.030 0.000 1.226 74 H CB 0.894 30.634 29.762 -0.037 0.000 1.648 74 H HN 0.043 nan 8.280 nan 0.000 0.529 75 V N 6.844 126.175 119.914 -0.971 0.000 2.461 75 V HA 0.186 4.305 4.120 -0.001 0.000 0.275 75 V C 0.543 176.131 176.094 -0.843 0.000 1.047 75 V CA -0.319 61.347 62.300 -1.056 0.000 0.955 75 V CB 0.569 31.829 31.823 -0.937 0.000 0.988 75 V HN 0.651 nan 8.190 nan 0.000 0.471 76 L N 3.496 124.414 121.223 -0.509 0.000 2.770 76 L HA 0.848 5.187 4.340 -0.001 0.000 0.229 76 L C 0.889 177.731 176.870 -0.047 0.000 1.173 76 L CA -0.058 54.687 54.840 -0.159 0.000 0.871 76 L CB 0.444 42.549 42.059 0.077 0.000 1.682 76 L HN 0.875 nan 8.230 nan 0.000 0.523 77 G N 0.116 108.994 108.800 0.131 0.000 2.999 77 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.686 77 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.686 77 G C -0.346 174.599 174.900 0.075 0.000 1.057 77 G CA 0.025 45.151 45.100 0.042 0.000 0.784 77 G HN 1.081 nan 8.290 nan 0.000 0.575 78 H N -0.202 118.919 119.070 0.084 0.000 3.394 78 H HA 0.239 4.794 4.556 -0.001 0.000 0.256 78 H C -0.059 175.327 175.328 0.097 0.000 1.180 78 H CA 0.284 56.361 56.048 0.048 0.000 1.064 78 H CB 0.536 30.355 29.762 0.095 0.000 1.854 78 H HN 0.592 nan 8.280 nan 0.000 0.731 79 E N 2.196 122.333 120.200 -0.105 0.000 2.167 79 E HA 0.488 4.838 4.350 -0.001 0.000 0.247 79 E C -0.746 175.875 176.600 0.035 0.000 0.961 79 E CA -0.427 55.989 56.400 0.027 0.000 0.797 79 E CB 1.477 31.160 29.700 -0.029 0.000 1.182 79 E HN 0.162 nan 8.360 nan 0.000 0.437 80 S N 1.090 116.832 115.700 0.069 0.000 2.546 80 S HA 0.786 5.255 4.470 -0.001 0.000 0.274 80 S C -0.952 173.688 174.600 0.067 0.000 1.121 80 S CA -0.860 57.358 58.200 0.030 0.000 0.887 80 S CB 2.008 65.182 63.200 -0.044 0.000 1.094 80 S HN 0.503 nan 8.310 nan 0.000 0.474 81 A N 0.845 123.710 122.820 0.076 0.000 2.454 81 A HA 1.051 5.370 4.320 -0.001 0.000 0.302 81 A C 0.031 177.638 177.584 0.038 0.000 1.079 81 A CA -0.364 51.752 52.037 0.131 0.000 0.731 81 A CB 1.711 20.870 19.000 0.265 0.000 1.299 81 A HN 1.357 nan 8.150 nan 0.000 0.413 82 G N -0.527 108.310 108.800 0.062 0.000 2.490 82 G HA2 0.501 4.461 3.960 -0.001 0.000 0.308 82 G HA3 0.501 4.461 3.960 -0.001 0.000 0.308 82 G C -1.593 173.347 174.900 0.067 0.000 1.286 82 G CA -0.304 44.713 45.100 -0.138 0.000 0.825 82 G HN 0.847 nan 8.290 nan 0.000 0.479 83 E N -0.149 120.044 120.200 -0.011 0.000 2.166 83 E HA 0.530 4.879 4.350 -0.001 0.000 0.275 83 E C -0.494 176.141 176.600 0.059 0.000 0.941 83 E CA -0.594 55.862 56.400 0.094 0.000 0.784 83 E CB 1.832 31.590 29.700 0.096 0.000 1.115 83 E HN 0.246 nan 8.360 nan 0.000 0.399 84 V N 6.975 126.928 119.914 0.064 0.000 2.508 84 V HA 0.040 4.160 4.120 -0.001 0.000 0.281 84 V C 1.146 177.258 176.094 0.031 0.000 1.041 84 V CA 0.414 62.739 62.300 0.042 0.000 1.016 84 V CB 0.589 32.434 31.823 0.036 0.000 0.984 84 V HN 0.727 nan 8.190 nan 0.000 0.478 85 I N 1.795 122.374 120.570 0.015 0.000 4.338 85 I HA 0.684 4.853 4.170 -0.001 0.000 0.315 85 I C 0.746 176.849 176.117 -0.024 0.000 1.262 85 I CA 0.121 61.417 61.300 -0.007 0.000 1.298 85 I CB 0.610 38.594 38.000 -0.027 0.000 1.257 85 I HN 0.524 nan 8.210 nan 0.000 0.444 86 A N 1.117 123.925 122.820 -0.020 0.000 2.454 86 A HA 0.832 5.152 4.320 -0.001 0.000 0.302 86 A C -1.176 176.410 177.584 0.003 0.000 1.079 86 A CA -0.510 51.516 52.037 -0.019 0.000 0.731 86 A CB 2.379 21.358 19.000 -0.035 0.000 1.299 86 A HN 0.014 nan 8.150 nan 0.000 0.413 87 V N 1.874 121.790 119.914 0.004 0.000 2.668 87 V HA 0.266 4.386 4.120 -0.001 0.000 0.304 87 V C -0.457 175.656 176.094 0.031 0.000 1.071 87 V CA -0.471 61.842 62.300 0.023 0.000 0.894 87 V CB 1.692 33.519 31.823 0.008 0.000 1.008 87 V HN 1.104 nan 8.190 nan 0.000 0.425 88 H N 7.581 126.640 119.070 -0.018 0.000 2.897 88 H HA 0.155 4.710 4.556 -0.001 0.000 0.347 88 H C -1.712 173.604 175.328 -0.019 0.000 1.068 88 H CA -0.399 55.638 56.048 -0.019 0.000 1.426 88 H CB 1.486 31.236 29.762 -0.019 0.000 1.410 88 H HN 0.368 nan 8.280 nan 0.000 0.597 89 P HA -0.227 nan 4.420 nan 0.000 0.217 89 P C 1.353 178.633 177.300 -0.032 0.000 1.148 89 P CA 2.063 65.028 63.100 -0.225 0.000 0.828 89 P CB 0.073 31.589 31.700 -0.307 0.000 0.783 90 S N -1.491 114.313 115.700 0.173 0.000 2.383 90 S HA -0.061 4.408 4.470 -0.001 0.000 0.227 90 S C 1.043 175.694 174.600 0.085 0.000 1.026 90 S CA 0.382 58.684 58.200 0.169 0.000 0.981 90 S CB -1.513 61.824 63.200 0.229 0.000 0.818 90 S HN -0.089 nan 8.310 nan 0.000 0.472 91 V N 4.712 124.682 119.914 0.094 0.000 2.452 91 V HA 0.019 4.138 4.120 -0.001 0.000 0.286 91 V C 1.632 177.731 176.094 0.008 0.000 0.995 91 V CA 0.352 62.672 62.300 0.033 0.000 1.116 91 V CB 0.053 31.897 31.823 0.034 0.000 0.954 91 V HN 0.598 nan 8.190 nan 0.000 0.473 92 K N 3.684 124.080 120.400 -0.007 0.000 2.190 92 K HA 0.005 4.325 4.320 -0.001 0.000 0.202 92 K C 2.074 178.663 176.600 -0.018 0.000 1.045 92 K CA 1.491 57.770 56.287 -0.012 0.000 0.976 92 K CB -0.827 31.664 32.500 -0.016 0.000 0.849 92 K HN 0.461 nan 8.250 nan 0.000 0.468 93 S N 0.205 115.887 115.700 -0.031 0.000 2.402 93 S HA -0.064 4.405 4.470 -0.001 0.000 0.233 93 S C 0.630 175.216 174.600 -0.023 0.000 1.030 93 S CA 0.706 58.885 58.200 -0.036 0.000 1.003 93 S CB -0.141 63.019 63.200 -0.067 0.000 0.813 93 S HN 0.324 nan 8.310 nan 0.000 0.477 94 I N 0.335 120.894 120.570 -0.018 0.000 2.865 94 I HA 0.430 4.600 4.170 -0.001 0.000 0.302 94 I C -0.936 175.181 176.117 -0.000 0.000 1.140 94 I CA -0.771 60.524 61.300 -0.008 0.000 1.021 94 I CB 2.312 40.303 38.000 -0.015 0.000 1.233 94 I HN 0.175 nan 8.210 nan 0.000 0.427 95 K N 4.414 124.818 120.400 0.007 0.000 2.395 95 K HA 0.743 5.062 4.320 -0.001 0.000 0.247 95 K C -1.376 175.232 176.600 0.013 0.000 0.973 95 K CA -0.893 55.398 56.287 0.007 0.000 0.828 95 K CB 1.765 34.268 32.500 0.005 0.000 1.272 95 K HN 0.213 nan 8.250 nan 0.000 0.439 96 V N 1.755 121.674 119.914 0.009 0.000 2.720 96 V HA 0.150 4.269 4.120 -0.001 0.000 0.307 96 V C 1.415 177.521 176.094 0.020 0.000 1.071 96 V CA 1.958 64.265 62.300 0.012 0.000 1.199 96 V CB 0.112 31.937 31.823 0.002 0.000 0.900 96 V HN 1.152 nan 8.190 nan 0.000 0.494 97 G N 3.634 112.454 108.800 0.032 0.000 2.232 97 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.226 97 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.226 97 G C -0.044 174.890 174.900 0.057 0.000 0.996 97 G CA -0.032 45.094 45.100 0.043 0.000 0.626 97 G HN 0.661 nan 8.290 nan 0.000 0.509 98 D N 1.682 122.113 120.400 0.052 0.000 2.425 98 D HA 0.344 4.983 4.640 -0.001 0.000 0.247 98 D C 1.065 177.424 176.300 0.098 0.000 1.147 98 D CA 0.104 54.139 54.000 0.059 0.000 0.879 98 D CB 0.472 41.299 40.800 0.044 0.000 1.179 98 D HN 0.380 nan 8.370 nan 0.000 0.456 99 R N 1.140 121.701 120.500 0.102 0.000 2.389 99 R HA 0.348 4.687 4.340 -0.001 0.000 0.295 99 R C -0.016 176.366 176.300 0.136 0.000 1.075 99 R CA -0.461 55.739 56.100 0.166 0.000 1.005 99 R CB 0.716 31.034 30.300 0.030 0.000 0.987 99 R HN 0.259 nan 8.270 nan 0.000 0.452 100 V N -1.312 118.704 119.914 0.171 0.000 3.040 100 V HA 0.896 5.015 4.120 -0.001 0.000 0.312 100 V C -0.631 175.553 176.094 0.150 0.000 1.115 100 V CA -1.230 61.145 62.300 0.126 0.000 0.998 100 V CB 2.058 33.918 31.823 0.062 0.000 1.042 100 V HN 0.821 nan 8.190 nan 0.000 0.433 101 A N 3.096 126.009 122.820 0.155 0.000 2.342 101 A HA 0.902 5.222 4.320 -0.001 0.000 0.323 101 A C -0.627 176.952 177.584 -0.009 0.000 1.125 101 A CA -0.751 51.393 52.037 0.179 0.000 0.785 101 A CB 0.946 20.176 19.000 0.383 0.000 1.221 101 A HN 0.907 nan 8.150 nan 0.000 0.463 102 I N 1.628 122.143 120.570 -0.092 0.000 2.321 102 I HA 0.228 4.397 4.170 -0.001 0.000 0.291 102 I C 0.408 176.275 176.117 -0.417 0.000 0.998 102 I CA -0.102 61.036 61.300 -0.270 0.000 1.227 102 I CB 1.515 39.335 38.000 -0.300 0.000 1.368 102 I HN 0.773 nan 8.210 nan 0.000 0.466 103 E N 9.034 128.926 120.200 -0.513 0.000 2.089 103 E HA 0.232 4.581 4.350 -0.001 0.000 0.284 103 E C -2.013 174.512 176.600 -0.124 0.000 1.023 103 E CA -1.860 54.264 56.400 -0.461 0.000 0.819 103 E CB 0.966 30.362 29.700 -0.507 0.000 1.076 103 E HN 0.289 nan 8.360 nan 0.000 0.396 104 P HA 0.011 nan 4.420 nan 0.000 0.237 104 P C -1.107 175.861 177.300 -0.554 0.000 1.723 104 P CA 0.332 63.215 63.100 -0.363 0.000 0.882 104 P CB -0.093 31.317 31.700 -0.484 0.000 1.810 105 Q N 0.214 119.822 119.800 -0.319 0.000 2.280 105 Q HA 0.385 4.724 4.340 -0.001 0.000 0.259 105 Q C -1.815 173.740 176.000 -0.741 0.000 0.964 105 Q CA -0.557 55.028 55.803 -0.363 0.000 0.844 105 Q CB 2.279 30.949 28.738 -0.113 0.000 1.334 105 Q HN -0.146 nan 8.270 nan 0.000 0.423 106 V N 4.474 124.090 119.914 -0.496 0.000 2.495 106 V HA 0.553 4.673 4.120 -0.001 0.000 0.298 106 V C -0.490 175.430 176.094 -0.289 0.000 1.031 106 V CA -0.734 61.244 62.300 -0.537 0.000 0.871 106 V CB 1.502 33.149 31.823 -0.293 0.000 0.988 106 V HN 0.689 nan 8.190 nan 0.000 0.432 107 I N 3.618 124.061 120.570 -0.210 0.000 2.562 107 I HA 0.413 4.582 4.170 -0.001 0.000 0.301 107 I C 1.011 177.161 176.117 0.056 0.000 1.003 107 I CA -0.369 60.909 61.300 -0.037 0.000 1.127 107 I CB 1.819 39.804 38.000 -0.025 0.000 1.304 107 I HN 0.923 nan 8.210 nan 0.000 0.446 108 C N 3.306 122.641 119.300 0.059 0.000 2.634 108 C HA 0.260 4.720 4.460 -0.001 0.000 0.268 108 C C 0.987 176.014 174.990 0.062 0.000 1.322 108 C CA -0.128 58.922 59.018 0.054 0.000 1.737 108 C CB -1.019 26.748 27.740 0.045 0.000 1.976 108 C HN 0.829 nan 8.230 nan 0.000 0.547 109 N N 0.533 119.282 118.700 0.082 0.000 2.753 109 N HA -0.213 4.527 4.740 -0.001 0.000 0.251 109 N C 0.641 176.189 175.510 0.064 0.000 1.097 109 N CA 1.396 54.493 53.050 0.077 0.000 0.786 109 N CB -1.348 37.174 38.487 0.059 0.000 1.137 109 N HN 0.893 nan 8.380 nan 0.000 0.566 110 A N -0.880 121.977 122.820 0.061 0.000 2.141 110 A HA 0.207 4.526 4.320 -0.001 0.000 0.196 110 A C 1.142 178.756 177.584 0.051 0.000 1.502 110 A CA 0.731 52.797 52.037 0.049 0.000 1.075 110 A CB -0.004 19.018 19.000 0.037 0.000 1.217 110 A HN 0.608 nan 8.150 nan 0.000 0.477 111 C N -0.872 118.463 119.300 0.059 0.000 2.563 111 C HA 0.475 4.934 4.460 -0.001 0.000 0.358 111 C C 1.619 176.648 174.990 0.066 0.000 1.336 111 C CA 0.204 59.256 59.018 0.056 0.000 2.454 111 C CB 0.729 28.503 27.740 0.056 0.000 2.448 111 C HN 0.636 nan 8.230 nan 0.000 0.670 112 E N 1.126 121.360 120.200 0.056 0.000 2.051 112 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 112 E C -0.482 176.163 176.600 0.076 0.000 0.991 112 E CA 1.937 58.372 56.400 0.058 0.000 0.799 112 E CB -1.164 28.561 29.700 0.042 0.000 0.748 112 E HN 0.635 nan 8.360 nan 0.000 0.449 113 P HA -0.112 nan 4.420 nan 0.000 0.218 113 P C 1.349 178.741 177.300 0.153 0.000 1.148 113 P CA 0.970 64.129 63.100 0.100 0.000 0.822 113 P CB -0.031 31.725 31.700 0.093 0.000 0.784 114 C N -1.382 118.017 119.300 0.164 0.000 2.462 114 C HA -0.056 4.403 4.460 -0.001 0.000 0.278 114 C C 2.670 177.774 174.990 0.190 0.000 1.253 114 C CA 0.733 59.880 59.018 0.215 0.000 1.713 114 C CB -1.716 26.122 27.740 0.164 0.000 2.049 114 C HN 0.173 nan 8.230 nan 0.000 0.477 115 L N 0.771 122.072 121.223 0.131 0.000 2.156 115 L HA -0.073 4.267 4.340 -0.001 0.000 0.208 115 L C 2.561 179.496 176.870 0.108 0.000 1.095 115 L CA 1.859 56.764 54.840 0.109 0.000 0.770 115 L CB -0.880 41.226 42.059 0.078 0.000 0.914 115 L HN 0.520 nan 8.230 nan 0.000 0.439 116 T N -3.460 111.158 114.554 0.105 0.000 3.148 116 T HA 0.209 4.559 4.350 -0.001 0.000 0.253 116 T C 1.468 176.235 174.700 0.112 0.000 1.134 116 T CA 0.502 62.658 62.100 0.093 0.000 1.051 116 T CB 0.327 69.238 68.868 0.072 0.000 0.959 116 T HN 0.498 nan 8.240 nan 0.000 0.525 117 G N 1.928 110.826 108.800 0.162 0.000 2.199 117 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.254 117 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.254 117 G C 0.725 175.703 174.900 0.130 0.000 0.982 117 G CA -0.050 45.170 45.100 0.201 0.000 0.632 117 G HN 0.512 nan 8.290 nan 0.000 0.529 118 R N 0.758 121.316 120.500 0.097 0.000 3.907 118 R HA 0.172 4.511 4.340 -0.001 0.000 0.241 118 R C 1.718 178.039 176.300 0.036 0.000 1.784 118 R CA 0.440 56.558 56.100 0.031 0.000 1.509 118 R CB -0.811 29.519 30.300 0.051 0.000 1.275 118 R HN 0.794 nan 8.270 nan 0.000 0.642 119 Y N -0.057 120.329 120.300 0.142 0.000 2.716 119 Y HA -0.114 4.435 4.550 -0.001 0.000 0.302 119 Y C 1.460 177.424 175.900 0.106 0.000 1.160 119 Y CA 0.296 58.477 58.100 0.135 0.000 1.362 119 Y CB -0.703 37.865 38.460 0.180 0.000 0.988 119 Y HN 0.072 nan 8.280 nan 0.000 0.546 120 N N 0.993 119.679 118.700 -0.025 0.000 2.453 120 N HA -0.068 4.671 4.740 -0.001 0.000 0.183 120 N C 1.491 177.096 175.510 0.157 0.000 1.041 120 N CA 1.176 54.244 53.050 0.031 0.000 0.900 120 N CB -0.827 37.590 38.487 -0.116 0.000 0.961 120 N HN 0.522 nan 8.380 nan 0.000 0.443 121 G N -0.011 108.882 108.800 0.155 0.000 3.434 121 G HA2 0.053 4.012 3.960 -0.001 0.000 0.258 121 G HA3 0.053 4.012 3.960 -0.001 0.000 0.258 121 G C 0.181 175.153 174.900 0.120 0.000 1.128 121 G CA -0.373 44.814 45.100 0.145 0.000 0.792 121 G HN 0.455 nan 8.290 nan 0.000 0.539 122 C N 0.740 120.129 119.300 0.149 0.000 2.502 122 C HA 0.074 4.534 4.460 -0.001 0.000 0.404 122 C C 1.807 176.850 174.990 0.089 0.000 1.409 122 C CA 0.232 59.324 59.018 0.124 0.000 1.648 122 C CB -0.058 27.762 27.740 0.133 0.000 2.571 122 C HN 0.711 nan 8.230 nan 0.000 0.601 123 E N 1.758 121.998 120.200 0.066 0.000 2.427 123 E HA -0.009 4.340 4.350 -0.001 0.000 0.196 123 E C 1.072 177.697 176.600 0.042 0.000 1.028 123 E CA 0.761 57.187 56.400 0.044 0.000 0.864 123 E CB 0.129 29.848 29.700 0.032 0.000 0.813 123 E HN 0.645 nan 8.360 nan 0.000 0.514 124 R N 0.573 121.101 120.500 0.048 0.000 2.698 124 R HA 0.194 4.534 4.340 -0.001 0.000 0.422 124 R C -0.591 175.734 176.300 0.042 0.000 1.073 124 R CA -0.179 55.945 56.100 0.040 0.000 1.054 124 R CB 1.174 31.493 30.300 0.031 0.000 1.373 124 R HN -0.057 nan 8.270 nan 0.000 0.593 125 V N 1.790 121.740 119.914 0.060 0.000 2.637 125 V HA 0.063 4.183 4.120 -0.001 0.000 0.296 125 V C -0.474 175.657 176.094 0.062 0.000 1.046 125 V CA 0.116 62.453 62.300 0.061 0.000 1.066 125 V CB 1.074 32.960 31.823 0.105 0.000 0.968 125 V HN 0.216 nan 8.190 nan 0.000 0.483 126 D N 6.367 126.782 120.400 0.026 0.000 2.396 126 D HA 0.253 4.893 4.640 -0.001 0.000 0.225 126 D C -0.697 175.636 176.300 0.055 0.000 1.121 126 D CA 0.315 54.336 54.000 0.035 0.000 0.853 126 D CB 0.869 41.662 40.800 -0.013 0.000 1.043 126 D HN 0.469 nan 8.370 nan 0.000 0.500 127 F N 3.262 123.196 119.950 -0.027 0.000 2.385 127 F HA 0.161 4.688 4.527 -0.001 0.000 0.360 127 F C 0.682 176.486 175.800 0.007 0.000 1.122 127 F CA -0.795 57.183 58.000 -0.038 0.000 1.090 127 F CB 0.799 39.748 39.000 -0.085 0.000 1.150 127 F HN 0.155 nan 8.300 nan 0.000 0.472 128 L N 3.283 124.303 121.223 -0.338 0.000 1.970 128 L HA -0.205 4.135 4.340 -0.001 0.000 0.212 128 L C 2.508 179.385 176.870 0.012 0.000 1.071 128 L CA 1.920 56.679 54.840 -0.135 0.000 0.751 128 L CB -1.104 40.856 42.059 -0.166 0.000 0.889 128 L HN 0.689 nan 8.230 nan 0.000 0.432 129 S N -1.832 113.913 115.700 0.075 0.000 2.537 129 S HA -0.073 4.397 4.470 -0.001 0.000 0.240 129 S C 0.705 175.512 174.600 0.345 0.000 0.981 129 S CA 0.555 58.923 58.200 0.281 0.000 0.948 129 S CB -0.467 63.097 63.200 0.606 0.000 0.759 129 S HN 0.457 nan 8.310 nan 0.000 0.531 130 T N 3.952 118.702 114.554 0.328 0.000 2.767 130 T HA 0.400 4.750 4.350 -0.001 0.000 0.284 130 T C -2.741 171.945 174.700 -0.023 0.000 0.973 130 T CA -1.375 60.818 62.100 0.156 0.000 0.996 130 T CB 1.535 70.555 68.868 0.253 0.000 0.927 130 T HN 0.055 nan 8.240 nan 0.000 0.456 131 P HA 0.074 nan 4.420 nan 0.000 0.265 131 P C -1.698 175.526 177.300 -0.127 0.000 1.187 131 P CA -0.985 61.819 63.100 -0.494 0.000 0.766 131 P CB 0.135 31.470 31.700 -0.609 0.000 0.820 132 P HA 0.014 nan 4.420 nan 0.000 0.255 132 P C -0.263 177.105 177.300 0.114 0.000 1.248 132 P CA 0.370 63.469 63.100 -0.001 0.000 0.807 132 P CB 0.329 32.045 31.700 0.026 0.000 1.150 133 V N 3.055 123.040 119.914 0.118 0.000 2.479 133 V HA 0.113 4.232 4.120 -0.001 0.000 0.281 133 V C -2.122 174.062 176.094 0.150 0.000 1.031 133 V CA -1.446 60.924 62.300 0.118 0.000 1.038 133 V CB -0.135 31.737 31.823 0.082 0.000 0.981 133 V HN 0.034 nan 8.190 nan 0.000 0.478 134 P HA 0.153 nan 4.420 nan 0.000 0.268 134 P C 0.595 177.787 177.300 -0.181 0.000 1.204 134 P CA 0.444 63.447 63.100 -0.161 0.000 0.768 134 P CB 0.621 32.244 31.700 -0.129 0.000 0.842 135 G N 1.972 110.587 108.800 -0.309 0.000 2.486 135 G HA2 0.163 4.123 3.960 -0.001 0.000 0.272 135 G HA3 0.163 4.123 3.960 -0.001 0.000 0.272 135 G C 0.140 174.931 174.900 -0.182 0.000 1.426 135 G CA -0.236 44.752 45.100 -0.187 0.000 1.058 135 G HN 0.405 nan 8.290 nan 0.000 0.531 136 L N -0.808 120.329 121.223 -0.142 0.000 2.858 136 L HA 0.382 4.721 4.340 -0.001 0.000 0.251 136 L C 1.543 178.321 176.870 -0.154 0.000 1.149 136 L CA 0.152 54.906 54.840 -0.145 0.000 0.955 136 L CB -0.245 41.740 42.059 -0.123 0.000 1.289 136 L HN 0.293 nan 8.230 nan 0.000 0.542 137 L N 1.477 122.598 121.223 -0.170 0.000 2.544 137 L HA 0.039 4.379 4.340 -0.001 0.000 0.240 137 L C 0.412 177.139 176.870 -0.240 0.000 1.421 137 L CA 0.424 55.158 54.840 -0.177 0.000 1.206 137 L CB -0.622 41.347 42.059 -0.151 0.000 1.463 137 L HN 0.204 nan 8.230 nan 0.000 0.437 138 R N -0.393 119.978 120.500 -0.215 0.000 2.885 138 R HA 0.473 4.812 4.340 -0.001 0.000 0.260 138 R C 0.433 176.580 176.300 -0.255 0.000 1.107 138 R CA -0.999 54.965 56.100 -0.226 0.000 0.978 138 R CB 1.305 31.486 30.300 -0.199 0.000 1.227 138 R HN 0.124 nan 8.270 nan 0.000 0.473 139 R N -0.027 120.245 120.500 -0.380 0.000 2.140 139 R HA 0.114 4.453 4.340 -0.001 0.000 0.213 139 R C -0.066 175.813 176.300 -0.701 0.000 1.059 139 R CA 1.112 56.833 56.100 -0.632 0.000 1.000 139 R CB 0.219 29.948 30.300 -0.951 0.000 0.910 139 R HN 0.384 nan 8.270 nan 0.000 0.455 140 Y N -0.485 119.781 120.300 -0.056 0.000 2.524 140 Y HA 0.484 5.033 4.550 -0.001 0.000 0.347 140 Y C -0.260 175.610 175.900 -0.050 0.000 1.005 140 Y CA -1.753 56.318 58.100 -0.049 0.000 1.025 140 Y CB 1.845 40.288 38.460 -0.030 0.000 1.275 140 Y HN -0.252 nan 8.280 nan 0.000 0.460 141 V N -0.632 119.351 119.914 0.116 0.000 2.971 141 V HA 0.689 4.808 4.120 -0.001 0.000 0.309 141 V C -1.426 174.714 176.094 0.076 0.000 1.130 141 V CA -0.895 61.436 62.300 0.052 0.000 0.964 141 V CB 2.260 34.068 31.823 -0.025 0.000 1.029 141 V HN 0.744 nan 8.190 nan 0.000 0.427 142 N N 2.089 120.836 118.700 0.079 0.000 2.421 142 N HA 0.677 5.416 4.740 -0.001 0.000 0.285 142 N C -1.077 174.519 175.510 0.142 0.000 1.027 142 N CA -0.017 53.085 53.050 0.086 0.000 0.918 142 N CB 1.103 39.624 38.487 0.055 0.000 1.152 142 N HN 1.065 nan 8.380 nan 0.000 0.485 143 H N 0.423 119.491 119.070 -0.002 0.000 3.046 143 H HA 0.442 4.997 4.556 -0.001 0.000 0.363 143 H C -2.727 172.609 175.328 0.014 0.000 1.203 143 H CA -1.509 54.538 56.048 -0.000 0.000 1.169 143 H CB 1.952 31.705 29.762 -0.016 0.000 1.851 143 H HN 0.338 nan 8.280 nan 0.000 0.546 144 P HA 0.146 nan 4.420 nan 0.000 0.271 144 P C -0.039 177.212 177.300 -0.083 0.000 1.216 144 P CA 0.212 63.248 63.100 -0.107 0.000 0.776 144 P CB 0.981 32.658 31.700 -0.039 0.000 0.881 145 A N 3.514 126.274 122.820 -0.100 0.000 1.940 145 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 145 A C 1.810 179.250 177.584 -0.240 0.000 1.176 145 A CA 2.226 54.194 52.037 -0.115 0.000 0.631 145 A CB -1.820 17.125 19.000 -0.091 0.000 0.814 145 A HN 0.524 nan 8.150 nan 0.000 0.446 146 V N -5.177 114.504 119.914 -0.389 0.000 3.186 146 V HA -0.139 3.981 4.120 -0.001 0.000 0.270 146 V C 1.418 176.912 176.094 -1.000 0.000 1.149 146 V CA 1.243 63.132 62.300 -0.684 0.000 1.160 146 V CB -1.345 29.978 31.823 -0.833 0.000 0.758 146 V HN 0.680 nan 8.190 nan 0.000 0.516 147 W N -1.423 119.684 121.300 -0.321 0.000 2.846 147 W HA 0.529 5.188 4.660 -0.001 0.000 0.391 147 W C 0.284 176.502 176.519 -0.502 0.000 1.011 147 W CA -0.741 56.357 57.345 -0.412 0.000 1.832 147 W CB 0.185 29.515 29.460 -0.217 0.000 1.151 147 W HN 0.111 nan 8.180 nan 0.000 0.582 148 C N 1.944 121.057 119.300 -0.312 0.000 2.271 148 C HA 0.339 4.799 4.460 -0.001 0.000 0.323 148 C C 0.065 174.850 174.990 -0.343 0.000 1.245 148 C CA -0.561 58.307 59.018 -0.251 0.000 1.548 148 C CB -0.809 26.894 27.740 -0.062 0.000 2.214 148 C HN 0.153 nan 8.230 nan 0.000 0.477 149 H N 2.364 121.417 119.070 -0.029 0.000 2.552 149 H HA 0.222 4.777 4.556 -0.001 0.000 0.311 149 H C 0.124 175.486 175.328 0.057 0.000 1.071 149 H CA -0.209 55.852 56.048 0.022 0.000 1.307 149 H CB 0.939 30.752 29.762 0.085 0.000 1.416 149 H HN 0.558 nan 8.280 nan 0.000 0.464 150 K N 3.298 123.782 120.400 0.141 0.000 2.550 150 K HA -0.013 4.306 4.320 -0.001 0.000 0.280 150 K C 1.190 177.861 176.600 0.118 0.000 0.987 150 K CA 0.505 56.854 56.287 0.102 0.000 1.048 150 K CB 0.665 33.207 32.500 0.069 0.000 0.879 150 K HN 0.675 nan 8.250 nan 0.000 0.491 151 I N -1.287 119.336 120.570 0.090 0.000 4.102 151 I HA 0.177 4.347 4.170 -0.001 0.000 0.325 151 I C 0.860 176.990 176.117 0.021 0.000 1.471 151 I CA -0.317 61.024 61.300 0.069 0.000 1.133 151 I CB 0.479 38.529 38.000 0.084 0.000 1.184 151 I HN 0.806 nan 8.210 nan 0.000 0.451 152 G N 3.384 112.194 108.800 0.017 0.000 2.629 152 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.313 152 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.313 152 G C 0.394 175.273 174.900 -0.035 0.000 1.217 152 G CA 0.872 45.970 45.100 -0.003 0.000 0.994 152 G HN 0.503 nan 8.290 nan 0.000 0.549 153 N N 1.101 119.774 118.700 -0.044 0.000 2.276 153 N HA 0.171 4.911 4.740 -0.001 0.000 0.212 153 N C 0.986 176.435 175.510 -0.102 0.000 1.127 153 N CA 0.270 53.275 53.050 -0.075 0.000 0.834 153 N CB 0.298 38.753 38.487 -0.052 0.000 1.014 153 N HN 0.646 nan 8.380 nan 0.000 0.491 154 M N 1.557 121.101 119.600 -0.093 0.000 2.252 154 M HA 0.013 4.492 4.480 -0.001 0.000 0.333 154 M C 0.744 176.936 176.300 -0.181 0.000 1.111 154 M CA -0.049 55.196 55.300 -0.092 0.000 1.140 154 M CB 0.656 33.231 32.600 -0.041 0.000 1.538 154 M HN 0.149 nan 8.290 nan 0.000 0.448 155 S N 3.509 119.129 115.700 -0.133 0.000 2.584 155 S HA 0.045 4.514 4.470 -0.001 0.000 0.270 155 S C 0.407 174.927 174.600 -0.134 0.000 1.346 155 S CA -0.302 57.805 58.200 -0.155 0.000 1.018 155 S CB 0.389 63.557 63.200 -0.053 0.000 0.899 155 S HN 0.737 nan 8.310 nan 0.000 0.542 156 Y N 1.375 121.689 120.300 0.024 0.000 2.337 156 Y HA 0.005 4.555 4.550 -0.001 0.000 0.293 156 Y C 2.647 178.564 175.900 0.029 0.000 1.123 156 Y CA 1.204 59.321 58.100 0.028 0.000 1.201 156 Y CB -0.462 38.011 38.460 0.021 0.000 1.011 156 Y HN 0.792 nan 8.280 nan 0.000 0.545 157 E N -0.146 120.152 120.200 0.164 0.000 2.110 157 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 157 E C 1.355 178.002 176.600 0.079 0.000 0.988 157 E CA 1.213 57.674 56.400 0.102 0.000 0.804 157 E CB -0.588 29.153 29.700 0.068 0.000 0.745 157 E HN 0.429 nan 8.360 nan 0.000 0.458 158 N N 1.512 120.247 118.700 0.059 0.000 2.058 158 N HA -0.089 4.650 4.740 -0.001 0.000 0.191 158 N C 2.110 177.661 175.510 0.069 0.000 1.037 158 N CA 1.700 54.776 53.050 0.043 0.000 0.848 158 N CB -0.873 37.624 38.487 0.017 0.000 1.021 158 N HN 0.411 nan 8.380 nan 0.000 0.422 159 G N 0.419 109.279 108.800 0.100 0.000 2.475 159 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.220 159 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.220 159 G C 1.545 176.561 174.900 0.193 0.000 1.125 159 G CA 1.251 46.447 45.100 0.160 0.000 0.755 159 G HN 0.472 nan 8.290 nan 0.000 0.565 160 A N -0.036 122.877 122.820 0.156 0.000 1.970 160 A HA 0.247 4.566 4.320 -0.001 0.000 0.216 160 A C 2.288 179.934 177.584 0.103 0.000 1.170 160 A CA 1.265 53.382 52.037 0.134 0.000 0.645 160 A CB -0.190 18.866 19.000 0.094 0.000 0.816 160 A HN 0.281 nan 8.150 nan 0.000 0.447 161 M N -0.575 119.066 119.600 0.069 0.000 2.476 161 M HA 0.039 4.519 4.480 -0.001 0.000 0.262 161 M C 1.503 177.786 176.300 -0.029 0.000 1.079 161 M CA 0.634 55.950 55.300 0.025 0.000 1.104 161 M CB -1.138 31.473 32.600 0.017 0.000 1.409 161 M HN 0.272 nan 8.290 nan 0.000 0.467 162 L N 0.624 121.834 121.223 -0.022 0.000 2.263 162 L HA -0.188 4.151 4.340 -0.001 0.000 0.216 162 L C 2.461 179.015 176.870 -0.527 0.000 1.111 162 L CA 1.645 56.356 54.840 -0.215 0.000 0.773 162 L CB -0.980 41.065 42.059 -0.024 0.000 0.906 162 L HN 0.352 nan 8.230 nan 0.000 0.439 163 E N -0.104 119.996 120.200 -0.166 0.000 2.042 163 E HA -0.074 4.275 4.350 -0.001 0.000 0.189 163 E C -0.652 175.875 176.600 -0.122 0.000 0.974 163 E CA 0.932 57.260 56.400 -0.121 0.000 0.806 163 E CB -0.643 29.242 29.700 0.310 0.000 0.769 163 E HN 0.300 nan 8.360 nan 0.000 0.451 164 P HA -0.110 nan 4.420 nan 0.000 0.221 164 P C 1.893 179.156 177.300 -0.062 0.000 1.150 164 P CA 0.628 63.743 63.100 0.025 0.000 0.800 164 P CB -0.104 31.628 31.700 0.054 0.000 0.787 165 L N 0.852 121.995 121.223 -0.134 0.000 2.013 165 L HA -0.173 4.167 4.340 -0.001 0.000 0.212 165 L C 2.331 179.059 176.870 -0.237 0.000 1.073 165 L CA 2.104 56.842 54.840 -0.170 0.000 0.753 165 L CB -1.676 40.265 42.059 -0.197 0.000 0.890 165 L HN -0.121 nan 8.230 nan 0.000 0.432 166 S N -1.282 114.160 115.700 -0.429 0.000 2.400 166 S HA -0.161 4.308 4.470 -0.001 0.000 0.232 166 S C 1.960 176.456 174.600 -0.174 0.000 1.025 166 S CA 1.304 59.199 58.200 -0.508 0.000 0.993 166 S CB -0.418 62.136 63.200 -1.077 0.000 0.808 166 S HN 0.380 nan 8.310 nan 0.000 0.478 167 V N 1.657 121.561 119.914 -0.017 0.000 2.358 167 V HA -0.155 3.965 4.120 -0.001 0.000 0.246 167 V C 2.597 178.737 176.094 0.078 0.000 1.047 167 V CA 1.571 63.984 62.300 0.187 0.000 1.035 167 V CB -1.169 30.789 31.823 0.225 0.000 0.658 167 V HN 0.536 nan 8.190 nan 0.000 0.452 168 A N -0.063 122.759 122.820 0.004 0.000 1.877 168 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 168 A C 2.221 179.760 177.584 -0.076 0.000 1.186 168 A CA 1.744 53.762 52.037 -0.031 0.000 0.620 168 A CB -0.570 18.406 19.000 -0.040 0.000 0.822 168 A HN 0.470 nan 8.150 nan 0.000 0.443 169 L N -0.892 120.276 121.223 -0.091 0.000 2.046 169 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 169 L C 3.098 179.915 176.870 -0.089 0.000 1.077 169 L CA 1.201 55.980 54.840 -0.102 0.000 0.747 169 L CB -0.622 41.361 42.059 -0.126 0.000 0.896 169 L HN 0.481 nan 8.230 nan 0.000 0.432 170 A N 0.197 122.993 122.820 -0.040 0.000 1.898 170 A HA -0.061 4.259 4.320 -0.001 0.000 0.216 170 A C 2.387 179.915 177.584 -0.094 0.000 1.181 170 A CA 1.471 53.509 52.037 0.000 0.000 0.620 170 A CB -1.123 17.953 19.000 0.127 0.000 0.819 170 A HN 0.425 nan 8.150 nan 0.000 0.442 171 G N 0.134 108.836 108.800 -0.163 0.000 2.545 171 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.217 171 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.217 171 G C 1.461 175.914 174.900 -0.744 0.000 1.218 171 G CA 1.288 46.010 45.100 -0.630 0.000 0.787 171 G HN 0.354 nan 8.290 nan 0.000 0.571 172 L N 0.696 121.688 121.223 -0.385 0.000 2.021 172 L HA -0.202 4.138 4.340 -0.001 0.000 0.215 172 L C 3.042 179.773 176.870 -0.232 0.000 1.074 172 L CA 2.609 57.284 54.840 -0.276 0.000 0.760 172 L CB -0.688 41.276 42.059 -0.159 0.000 0.889 172 L HN 0.545 nan 8.230 nan 0.000 0.433 173 Q N -0.816 118.877 119.800 -0.180 0.000 2.050 173 Q HA -0.203 4.137 4.340 -0.001 0.000 0.202 173 Q C 2.320 178.256 176.000 -0.107 0.000 0.980 173 Q CA 1.703 57.440 55.803 -0.110 0.000 0.840 173 Q CB -0.155 28.545 28.738 -0.062 0.000 0.898 173 Q HN 0.359 nan 8.270 nan 0.000 0.424 174 R N -0.371 120.046 120.500 -0.137 0.000 2.153 174 R HA 0.059 4.398 4.340 -0.001 0.000 0.218 174 R C 2.212 178.482 176.300 -0.051 0.000 1.072 174 R CA 0.786 56.870 56.100 -0.026 0.000 0.990 174 R CB -0.166 30.232 30.300 0.162 0.000 0.889 174 R HN 0.393 nan 8.270 nan 0.000 0.452 175 A N 0.212 122.843 122.820 -0.314 0.000 2.015 175 A HA 0.046 4.365 4.320 -0.001 0.000 0.219 175 A C 1.573 179.107 177.584 -0.083 0.000 1.163 175 A CA 1.301 53.225 52.037 -0.187 0.000 0.646 175 A CB -0.314 18.459 19.000 -0.378 0.000 0.806 175 A HN 0.455 nan 8.150 nan 0.000 0.448 176 G N -1.692 107.052 108.800 -0.094 0.000 2.143 176 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.249 176 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.249 176 G C 0.224 175.092 174.900 -0.053 0.000 0.981 176 G CA 0.067 45.134 45.100 -0.054 0.000 0.665 176 G HN 0.902 nan 8.290 nan 0.000 0.528 177 V N 1.527 121.398 119.914 -0.073 0.000 2.625 177 V HA 0.274 4.393 4.120 -0.001 0.000 0.305 177 V C 1.117 177.187 176.094 -0.041 0.000 1.055 177 V CA 1.482 63.749 62.300 -0.055 0.000 1.209 177 V CB 0.048 31.832 31.823 -0.065 0.000 0.877 177 V HN 0.880 nan 8.190 nan 0.000 0.489 178 R N 4.111 124.594 120.500 -0.028 0.000 2.867 178 R HA 0.735 5.074 4.340 -0.001 0.000 0.268 178 R C -0.783 175.509 176.300 -0.014 0.000 1.014 178 R CA -1.323 54.764 56.100 -0.021 0.000 0.946 178 R CB 1.217 31.506 30.300 -0.018 0.000 1.208 178 R HN 0.410 nan 8.270 nan 0.000 0.477 179 L N 1.780 122.996 121.223 -0.012 0.000 2.706 179 L HA 0.143 4.482 4.340 -0.001 0.000 0.282 179 L C 1.040 177.908 176.870 -0.004 0.000 1.219 179 L CA 2.512 57.348 54.840 -0.007 0.000 0.935 179 L CB 0.048 42.103 42.059 -0.007 0.000 1.204 179 L HN 1.050 nan 8.230 nan 0.000 0.491 180 G N 2.471 111.272 108.800 0.002 0.000 2.232 180 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.226 180 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.226 180 G C 0.092 174.996 174.900 0.006 0.000 0.996 180 G CA 0.068 45.170 45.100 0.005 0.000 0.626 180 G HN 0.691 nan 8.290 nan 0.000 0.509 181 D N 2.492 122.893 120.400 0.002 0.000 2.389 181 D HA 0.481 5.121 4.640 -0.001 0.000 0.247 181 D C -2.323 173.987 176.300 0.016 0.000 1.128 181 D CA -0.929 53.068 54.000 -0.005 0.000 0.884 181 D CB 1.321 42.114 40.800 -0.012 0.000 1.194 181 D HN 0.138 nan 8.370 nan 0.000 0.441 182 P HA 0.185 nan 4.420 nan 0.000 0.287 182 P C -0.790 176.533 177.300 0.037 0.000 1.281 182 P CA -0.393 62.728 63.100 0.034 0.000 0.781 182 P CB 0.987 32.575 31.700 -0.187 0.000 0.903 183 V N 4.861 124.923 119.914 0.247 0.000 2.588 183 V HA 0.388 4.507 4.120 -0.001 0.000 0.304 183 V C -0.301 176.023 176.094 0.384 0.000 1.042 183 V CA -0.774 61.647 62.300 0.201 0.000 0.877 183 V CB 2.044 33.927 31.823 0.100 0.000 0.996 183 V HN 0.351 nan 8.190 nan 0.000 0.425 184 L N 6.255 127.667 121.223 0.315 0.000 2.307 184 L HA 0.665 5.005 4.340 -0.001 0.000 0.284 184 L C -0.709 176.244 176.870 0.138 0.000 1.023 184 L CA 0.094 55.107 54.840 0.289 0.000 0.810 184 L CB 1.255 43.499 42.059 0.309 0.000 1.231 184 L HN 0.462 nan 8.230 nan 0.000 0.423 185 I N 4.558 125.183 120.570 0.092 0.000 2.389 185 I HA 0.290 4.459 4.170 -0.001 0.000 0.288 185 I C -0.794 175.364 176.117 0.069 0.000 0.999 185 I CA -0.371 60.970 61.300 0.070 0.000 1.129 185 I CB 1.249 39.278 38.000 0.048 0.000 1.288 185 I HN 0.569 nan 8.210 nan 0.000 0.444 186 C N 4.470 123.814 119.300 0.074 0.000 2.273 186 C HA 0.823 5.282 4.460 -0.001 0.000 0.328 186 C C 0.789 175.818 174.990 0.066 0.000 1.275 186 C CA -0.516 58.545 59.018 0.072 0.000 1.704 186 C CB 0.030 27.813 27.740 0.072 0.000 2.326 186 C HN 1.104 nan 8.230 nan 0.000 0.517 187 G N 2.340 111.178 108.800 0.063 0.000 3.209 187 G HA2 0.380 4.339 3.960 -0.001 0.000 0.686 187 G HA3 0.380 4.339 3.960 -0.001 0.000 0.686 187 G C -0.178 174.759 174.900 0.061 0.000 1.065 187 G CA -0.183 44.952 45.100 0.058 0.000 0.812 187 G HN 1.587 nan 8.290 nan 0.000 0.573 188 A N 1.796 124.654 122.820 0.064 0.000 2.701 188 A HA 0.781 5.101 4.320 -0.001 0.000 0.297 188 A C 1.387 179.023 177.584 0.086 0.000 1.197 188 A CA 1.125 53.210 52.037 0.080 0.000 0.963 188 A CB -0.133 18.918 19.000 0.085 0.000 1.175 188 A HN 2.190 nan 8.150 nan 0.000 0.531 189 G N -0.010 108.832 108.800 0.069 0.000 2.621 189 G HA2 0.402 4.361 3.960 -0.001 0.000 0.271 189 G HA3 0.402 4.361 3.960 -0.001 0.000 0.271 189 G C -1.180 173.765 174.900 0.074 0.000 1.236 189 G CA -1.019 44.118 45.100 0.061 0.000 0.958 189 G HN 0.091 nan 8.290 nan 0.000 0.512 190 P HA -0.164 nan 4.420 nan 0.000 0.217 190 P C 1.979 179.323 177.300 0.073 0.000 1.158 190 P CA 1.107 64.250 63.100 0.072 0.000 0.887 190 P CB 0.116 31.848 31.700 0.053 0.000 0.792 191 I N -1.213 119.399 120.570 0.070 0.000 2.202 191 I HA -0.107 4.062 4.170 -0.001 0.000 0.242 191 I C 2.495 178.651 176.117 0.064 0.000 1.091 191 I CA 2.021 63.363 61.300 0.071 0.000 1.368 191 I CB -2.216 35.834 38.000 0.083 0.000 1.058 191 I HN 0.026 nan 8.210 nan 0.000 0.410 192 G N 1.613 110.453 108.800 0.066 0.000 2.476 192 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 192 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 192 G C 1.841 176.774 174.900 0.055 0.000 1.164 192 G CA 0.723 45.859 45.100 0.061 0.000 0.768 192 G HN 0.322 nan 8.290 nan 0.000 0.560 193 L N 0.208 121.474 121.223 0.071 0.000 2.046 193 L HA -0.022 4.318 4.340 -0.001 0.000 0.208 193 L C 2.895 179.791 176.870 0.043 0.000 1.077 193 L CA 0.791 55.674 54.840 0.072 0.000 0.747 193 L CB -0.410 41.733 42.059 0.139 0.000 0.896 193 L HN 0.224 nan 8.230 nan 0.000 0.432 194 I N -0.719 119.878 120.570 0.044 0.000 2.315 194 I HA -0.221 3.948 4.170 -0.001 0.000 0.248 194 I C 2.427 178.545 176.117 0.002 0.000 1.117 194 I CA 1.349 62.660 61.300 0.019 0.000 1.404 194 I CB -0.756 37.253 38.000 0.016 0.000 1.071 194 I HN 0.259 nan 8.210 nan 0.000 0.419 195 T N 1.111 115.671 114.554 0.011 0.000 2.777 195 T HA -0.173 4.177 4.350 -0.001 0.000 0.266 195 T C 1.914 176.611 174.700 -0.005 0.000 1.040 195 T CA 1.328 63.427 62.100 -0.001 0.000 1.141 195 T CB -0.211 68.665 68.868 0.014 0.000 0.868 195 T HN 0.367 nan 8.240 nan 0.000 0.444 196 M N 0.809 120.412 119.600 0.005 0.000 2.117 196 M HA -0.051 4.428 4.480 -0.001 0.000 0.262 196 M C 1.953 178.243 176.300 -0.016 0.000 1.065 196 M CA 1.672 56.971 55.300 -0.003 0.000 1.114 196 M CB -0.365 32.234 32.600 -0.001 0.000 1.361 196 M HN 0.210 nan 8.290 nan 0.000 0.408 197 L N -0.334 120.878 121.223 -0.019 0.000 2.131 197 L HA -0.249 4.090 4.340 -0.001 0.000 0.210 197 L C 2.562 179.414 176.870 -0.030 0.000 1.092 197 L CA 0.950 55.772 54.840 -0.029 0.000 0.759 197 L CB -0.666 41.376 42.059 -0.028 0.000 0.903 197 L HN 0.516 nan 8.230 nan 0.000 0.435 198 C N -0.654 118.628 119.300 -0.030 0.000 2.476 198 C HA -0.061 4.399 4.460 -0.001 0.000 0.278 198 C C 3.134 178.103 174.990 -0.035 0.000 1.274 198 C CA 0.645 59.640 59.018 -0.039 0.000 1.713 198 C CB -0.789 26.922 27.740 -0.048 0.000 2.039 198 C HN 0.619 nan 8.230 nan 0.000 0.484 199 A N 0.742 123.546 122.820 -0.028 0.000 1.883 199 A HA -0.265 4.055 4.320 -0.001 0.000 0.217 199 A C 2.045 179.620 177.584 -0.014 0.000 1.186 199 A CA 2.487 54.513 52.037 -0.019 0.000 0.624 199 A CB -0.632 18.366 19.000 -0.004 0.000 0.822 199 A HN 0.582 nan 8.150 nan 0.000 0.444 200 K N 0.137 120.528 120.400 -0.015 0.000 2.044 200 K HA -0.081 4.239 4.320 -0.001 0.000 0.210 200 K C 1.925 178.513 176.600 -0.019 0.000 1.049 200 K CA 1.932 58.209 56.287 -0.017 0.000 0.927 200 K CB -0.610 31.876 32.500 -0.024 0.000 0.713 200 K HN 0.346 nan 8.250 nan 0.000 0.443 201 A N 0.002 122.807 122.820 -0.025 0.000 2.067 201 A HA 0.054 4.374 4.320 -0.001 0.000 0.219 201 A C 2.102 179.672 177.584 -0.024 0.000 1.158 201 A CA 1.602 53.624 52.037 -0.026 0.000 0.661 201 A CB -0.675 18.306 19.000 -0.030 0.000 0.801 201 A HN 0.435 nan 8.150 nan 0.000 0.452 202 A N -1.723 121.082 122.820 -0.024 0.000 2.251 202 A HA 0.420 4.739 4.320 -0.001 0.000 0.209 202 A C 1.726 179.301 177.584 -0.015 0.000 1.187 202 A CA 1.095 53.118 52.037 -0.023 0.000 0.823 202 A CB -0.866 18.116 19.000 -0.030 0.000 0.846 202 A HN 1.806 nan 8.150 nan 0.000 0.486 203 G N -1.561 107.232 108.800 -0.011 0.000 2.143 203 G HA2 0.068 4.028 3.960 -0.001 0.000 0.248 203 G HA3 0.068 4.028 3.960 -0.001 0.000 0.248 203 G C 0.464 175.366 174.900 0.003 0.000 0.991 203 G CA 0.327 45.424 45.100 -0.005 0.000 0.689 203 G HN 1.618 nan 8.290 nan 0.000 0.522 204 A N -0.685 122.139 122.820 0.006 0.000 2.531 204 A HA 0.589 4.909 4.320 -0.001 0.000 0.236 204 A C 1.033 178.640 177.584 0.038 0.000 1.062 204 A CA 1.049 53.099 52.037 0.023 0.000 0.760 204 A CB -0.033 18.983 19.000 0.028 0.000 0.995 204 A HN 2.316 nan 8.150 nan 0.000 0.501 205 C N 0.512 119.848 119.300 0.060 0.000 3.254 205 C HA 0.683 5.142 4.460 -0.001 0.000 0.405 205 C C -3.340 171.722 174.990 0.120 0.000 1.027 205 C CA -1.517 57.550 59.018 0.082 0.000 1.192 205 C CB 0.757 28.526 27.740 0.047 0.000 1.567 205 C HN 0.697 nan 8.230 nan 0.000 0.582 206 P HA 0.542 nan 4.420 nan 0.000 0.276 206 P C -0.973 176.453 177.300 0.210 0.000 1.252 206 P CA -0.381 62.824 63.100 0.176 0.000 0.802 206 P CB 0.617 32.428 31.700 0.186 0.000 1.035 207 L N 0.932 122.165 121.223 0.017 0.000 2.313 207 L HA 0.477 4.816 4.340 -0.001 0.000 0.283 207 L C -0.697 176.030 176.870 -0.239 0.000 1.013 207 L CA -0.858 53.961 54.840 -0.035 0.000 0.816 207 L CB 1.632 43.678 42.059 -0.020 0.000 1.236 207 L HN 0.055 nan 8.230 nan 0.000 0.419 208 V N 5.218 124.931 119.914 -0.336 0.000 2.604 208 V HA 0.508 4.627 4.120 -0.001 0.000 0.305 208 V C -0.492 175.522 176.094 -0.132 0.000 1.043 208 V CA -0.582 61.489 62.300 -0.383 0.000 0.888 208 V CB 2.530 33.872 31.823 -0.801 0.000 0.995 208 V HN 0.559 nan 8.190 nan 0.000 0.429 209 I N 3.858 124.387 120.570 -0.069 0.000 2.498 209 I HA 0.663 4.832 4.170 -0.001 0.000 0.290 209 I C 0.163 176.305 176.117 0.042 0.000 1.032 209 I CA -0.031 61.270 61.300 0.001 0.000 1.073 209 I CB 2.321 40.326 38.000 0.008 0.000 1.251 209 I HN 0.850 nan 8.210 nan 0.000 0.426 210 T N 2.589 117.186 114.554 0.072 0.000 2.943 210 T HA 0.598 4.948 4.350 -0.001 0.000 0.284 210 T C -0.727 174.017 174.700 0.074 0.000 1.015 210 T CA -0.535 61.631 62.100 0.110 0.000 1.042 210 T CB 2.001 70.965 68.868 0.160 0.000 1.055 210 T HN 0.642 nan 8.240 nan 0.000 0.500 211 D N -0.374 120.061 120.400 0.058 0.000 2.742 211 D HA 0.148 4.788 4.640 -0.001 0.000 0.262 211 D C 0.815 177.126 176.300 0.019 0.000 1.240 211 D CA -0.531 53.493 54.000 0.041 0.000 0.752 211 D CB 1.737 42.561 40.800 0.040 0.000 1.290 211 D HN 0.697 nan 8.370 nan 0.000 0.420 212 I N -1.792 118.788 120.570 0.018 0.000 3.251 212 I HA 0.229 4.399 4.170 -0.001 0.000 0.277 212 I C 0.496 176.613 176.117 0.001 0.000 1.268 212 I CA 0.426 61.729 61.300 0.005 0.000 1.449 212 I CB 0.188 38.194 38.000 0.009 0.000 1.083 212 I HN -0.004 nan 8.210 nan 0.000 0.464 213 D N 2.147 122.553 120.400 0.010 0.000 2.441 213 D HA 0.132 4.772 4.640 -0.001 0.000 0.231 213 D C 0.689 176.998 176.300 0.015 0.000 1.073 213 D CA -0.167 53.841 54.000 0.013 0.000 0.850 213 D CB 1.398 42.210 40.800 0.020 0.000 1.062 213 D HN 0.209 nan 8.370 nan 0.000 0.524 214 E N 1.922 122.126 120.200 0.008 0.000 2.085 214 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 214 E C 1.909 178.527 176.600 0.030 0.000 0.994 214 E CA 1.185 57.591 56.400 0.009 0.000 0.801 214 E CB 0.111 29.811 29.700 0.001 0.000 0.743 214 E HN 0.659 nan 8.360 nan 0.000 0.453 215 G N 1.412 110.232 108.800 0.033 0.000 2.440 215 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.218 215 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.218 215 G C 1.515 176.465 174.900 0.083 0.000 1.154 215 G CA 0.555 45.685 45.100 0.050 0.000 0.767 215 G HN 0.086 nan 8.290 nan 0.000 0.552 216 R N -0.036 120.508 120.500 0.073 0.000 2.148 216 R HA 0.137 4.477 4.340 -0.001 0.000 0.223 216 R C 2.545 178.930 176.300 0.142 0.000 1.088 216 R CA 0.356 56.525 56.100 0.115 0.000 0.985 216 R CB -0.531 29.815 30.300 0.078 0.000 0.880 216 R HN 0.382 nan 8.270 nan 0.000 0.451 217 L N 0.734 122.008 121.223 0.086 0.000 2.056 217 L HA -0.130 4.209 4.340 -0.001 0.000 0.207 217 L C 2.613 179.521 176.870 0.063 0.000 1.078 217 L CA 1.276 56.153 54.840 0.061 0.000 0.749 217 L CB -0.365 41.709 42.059 0.026 0.000 0.901 217 L HN 0.093 nan 8.230 nan 0.000 0.433 218 K N 0.090 120.536 120.400 0.077 0.000 2.097 218 K HA -0.216 4.103 4.320 -0.001 0.000 0.205 218 K C 2.083 178.746 176.600 0.105 0.000 1.050 218 K CA 1.224 57.553 56.287 0.070 0.000 0.938 218 K CB -0.242 32.298 32.500 0.066 0.000 0.718 218 K HN 0.044 nan 8.250 nan 0.000 0.442 219 F N 1.211 121.162 119.950 0.003 0.000 2.102 219 F HA -0.123 4.403 4.527 -0.001 0.000 0.298 219 F C 2.017 177.818 175.800 0.002 0.000 1.105 219 F CA 1.544 59.547 58.000 0.005 0.000 1.239 219 F CB -0.776 38.231 39.000 0.012 0.000 0.991 219 F HN 0.124 nan 8.300 nan 0.000 0.474 220 A N -0.017 122.807 122.820 0.006 0.000 1.892 220 A HA -0.306 4.013 4.320 -0.001 0.000 0.218 220 A C 2.278 179.779 177.584 -0.138 0.000 1.188 220 A CA 2.175 54.160 52.037 -0.087 0.000 0.631 220 A CB -0.964 18.043 19.000 0.011 0.000 0.822 220 A HN 0.452 nan 8.150 nan 0.000 0.447 221 K N -0.337 120.013 120.400 -0.083 0.000 2.147 221 K HA -0.165 4.154 4.320 -0.001 0.000 0.205 221 K C 1.904 178.437 176.600 -0.112 0.000 1.049 221 K CA 1.637 57.876 56.287 -0.080 0.000 0.936 221 K CB -0.139 32.335 32.500 -0.043 0.000 0.722 221 K HN 0.660 nan 8.250 nan 0.000 0.446 222 E N 0.183 120.292 120.200 -0.153 0.000 2.072 222 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 222 E C 1.917 178.378 176.600 -0.232 0.000 0.985 222 E CA 1.549 57.846 56.400 -0.171 0.000 0.801 222 E CB -0.132 29.468 29.700 -0.167 0.000 0.750 222 E HN 0.558 nan 8.360 nan 0.000 0.452 223 I N -2.682 117.666 120.570 -0.369 0.000 3.419 223 I HA 0.114 4.283 4.170 -0.001 0.000 0.286 223 I C 0.824 176.826 176.117 -0.191 0.000 1.268 223 I CA 0.106 61.210 61.300 -0.327 0.000 1.414 223 I CB 0.643 38.345 38.000 -0.498 0.000 1.074 223 I HN -0.059 nan 8.210 nan 0.000 0.457 224 C N 2.519 121.723 119.300 -0.161 0.000 3.418 224 C HA 0.499 4.959 4.460 -0.001 0.000 0.238 224 C C -1.404 173.536 174.990 -0.083 0.000 1.205 224 C CA -1.267 57.689 59.018 -0.103 0.000 1.376 224 C CB 0.036 27.724 27.740 -0.087 0.000 1.826 224 C HN 0.171 nan 8.230 nan 0.000 0.513 225 P HA -0.163 nan 4.420 nan 0.000 0.217 225 P C 0.972 178.243 177.300 -0.048 0.000 1.151 225 P CA 1.737 64.803 63.100 -0.058 0.000 0.849 225 P CB 0.242 31.912 31.700 -0.049 0.000 0.787 226 E N -1.320 118.853 120.200 -0.044 0.000 2.482 226 E HA 0.016 4.366 4.350 -0.001 0.000 0.196 226 E C 0.518 177.093 176.600 -0.043 0.000 1.047 226 E CA 0.146 56.524 56.400 -0.036 0.000 0.869 226 E CB -0.672 29.012 29.700 -0.028 0.000 0.836 226 E HN 0.098 nan 8.360 nan 0.000 0.520 227 V N 0.924 120.807 119.914 -0.053 0.000 2.834 227 V HA 0.150 4.270 4.120 -0.001 0.000 0.301 227 V C 0.307 176.358 176.094 -0.072 0.000 1.066 227 V CA -0.835 61.425 62.300 -0.065 0.000 1.052 227 V CB 1.683 33.469 31.823 -0.062 0.000 1.021 227 V HN -0.101 nan 8.190 nan 0.000 0.480 228 V N 2.696 122.547 119.914 -0.104 0.000 2.398 228 V HA 0.466 4.585 4.120 -0.001 0.000 0.286 228 V C 0.379 176.422 176.094 -0.085 0.000 1.026 228 V CA -0.401 61.840 62.300 -0.099 0.000 0.868 228 V CB 1.699 33.434 31.823 -0.146 0.000 0.982 228 V HN 1.087 nan 8.190 nan 0.000 0.443 229 T N 0.993 115.525 114.554 -0.037 0.000 2.928 229 T HA 0.495 4.844 4.350 -0.001 0.000 0.284 229 T C -0.559 174.170 174.700 0.048 0.000 1.008 229 T CA -0.525 61.572 62.100 -0.005 0.000 1.057 229 T CB 1.432 70.296 68.868 -0.006 0.000 1.018 229 T HN 0.797 nan 8.240 nan 0.000 0.493 230 H N 1.621 120.664 119.070 -0.045 0.000 3.018 230 H HA 0.321 4.876 4.556 -0.001 0.000 0.334 230 H C -0.981 174.340 175.328 -0.011 0.000 0.983 230 H CA -0.679 55.350 56.048 -0.032 0.000 1.363 230 H CB 1.554 31.292 29.762 -0.040 0.000 1.668 230 H HN 0.762 nan 8.280 nan 0.000 0.513 231 K N 4.965 125.082 120.400 -0.472 0.000 2.276 231 K HA 0.190 4.509 4.320 -0.001 0.000 0.283 231 K C -0.319 176.030 176.600 -0.419 0.000 1.044 231 K CA -0.458 55.647 56.287 -0.305 0.000 0.944 231 K CB 0.823 33.205 32.500 -0.197 0.000 1.012 231 K HN 0.393 nan 8.250 nan 0.000 0.472 232 V N 2.925 122.749 119.914 -0.150 0.000 2.498 232 V HA 0.358 4.478 4.120 -0.001 0.000 0.279 232 V C -0.410 175.663 176.094 -0.036 0.000 1.048 232 V CA -0.409 61.869 62.300 -0.038 0.000 0.967 232 V CB 1.251 33.115 31.823 0.068 0.000 0.988 232 V HN 0.746 nan 8.190 nan 0.000 0.473 233 E N 4.160 124.354 120.200 -0.011 0.000 2.232 233 E HA 0.465 4.814 4.350 -0.001 0.000 0.265 233 E C -0.538 176.066 176.600 0.007 0.000 1.001 233 E CA -1.003 55.392 56.400 -0.009 0.000 0.870 233 E CB 1.243 30.935 29.700 -0.012 0.000 1.175 233 E HN 0.719 nan 8.360 nan 0.000 0.407 234 R N 1.139 121.638 120.500 -0.001 0.000 2.413 234 R HA 0.250 4.589 4.340 -0.001 0.000 0.333 234 R C -0.338 175.958 176.300 -0.007 0.000 1.074 234 R CA 0.293 56.392 56.100 -0.002 0.000 0.982 234 R CB -0.392 29.905 30.300 -0.005 0.000 0.981 234 R HN 0.228 nan 8.270 nan 0.000 0.452 235 L N 0.837 122.055 121.223 -0.010 0.000 2.465 235 L HA 0.337 4.676 4.340 -0.001 0.000 0.257 235 L C 0.186 177.026 176.870 -0.050 0.000 0.988 235 L CA -1.166 53.657 54.840 -0.029 0.000 0.827 235 L CB 2.125 44.171 42.059 -0.022 0.000 1.397 235 L HN 0.522 nan 8.230 nan 0.000 0.410 236 S N 0.493 116.142 115.700 -0.085 0.000 2.559 236 S HA 0.130 4.600 4.470 -0.001 0.000 0.282 236 S C 1.242 175.735 174.600 -0.179 0.000 1.336 236 S CA 0.132 58.252 58.200 -0.132 0.000 1.037 236 S CB 1.107 64.195 63.200 -0.186 0.000 0.853 236 S HN 0.806 nan 8.310 nan 0.000 0.523 237 A N 1.637 124.334 122.820 -0.204 0.000 1.873 237 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 237 A C 2.179 179.473 177.584 -0.484 0.000 1.193 237 A CA 2.033 53.939 52.037 -0.219 0.000 0.629 237 A CB -1.503 17.462 19.000 -0.058 0.000 0.826 237 A HN 1.082 nan 8.150 nan 0.000 0.447 238 E N -0.681 118.888 120.200 -1.052 0.000 2.065 238 E HA -0.278 4.072 4.350 -0.001 0.000 0.201 238 E C 1.941 178.267 176.600 -0.456 0.000 1.016 238 E CA 1.701 57.375 56.400 -1.210 0.000 0.818 238 E CB -0.144 28.686 29.700 -1.451 0.000 0.749 238 E HN 0.539 nan 8.360 nan 0.000 0.453 239 E N 0.155 120.160 120.200 -0.324 0.000 2.072 239 E HA -0.102 4.248 4.350 -0.001 0.000 0.191 239 E C 2.308 178.856 176.600 -0.086 0.000 0.985 239 E CA 1.052 57.356 56.400 -0.161 0.000 0.801 239 E CB -0.241 29.386 29.700 -0.123 0.000 0.750 239 E HN 0.204 nan 8.360 nan 0.000 0.452 240 S N 1.027 116.680 115.700 -0.078 0.000 2.370 240 S HA -0.178 4.291 4.470 -0.001 0.000 0.226 240 S C 2.078 176.666 174.600 -0.019 0.000 1.033 240 S CA 1.192 59.385 58.200 -0.011 0.000 1.011 240 S CB -0.224 62.984 63.200 0.013 0.000 0.852 240 S HN 0.412 nan 8.310 nan 0.000 0.457 241 A N 1.500 124.315 122.820 -0.008 0.000 1.972 241 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 241 A C 2.064 179.667 177.584 0.031 0.000 1.169 241 A CA 1.361 53.427 52.037 0.048 0.000 0.635 241 A CB -0.362 18.735 19.000 0.162 0.000 0.810 241 A HN 0.430 nan 8.150 nan 0.000 0.446 242 K N -0.296 120.108 120.400 0.006 0.000 2.001 242 K HA -0.121 4.198 4.320 -0.001 0.000 0.208 242 K C 2.004 178.607 176.600 0.005 0.000 1.048 242 K CA 1.292 57.588 56.287 0.015 0.000 0.932 242 K CB -0.152 32.349 32.500 0.000 0.000 0.715 242 K HN 0.203 nan 8.250 nan 0.000 0.437 243 K N 1.152 121.546 120.400 -0.010 0.000 2.020 243 K HA -0.164 4.155 4.320 -0.001 0.000 0.212 243 K C 2.149 178.658 176.600 -0.152 0.000 1.050 243 K CA 1.477 57.755 56.287 -0.015 0.000 0.929 243 K CB -0.678 31.880 32.500 0.096 0.000 0.714 243 K HN 0.203 nan 8.250 nan 0.000 0.443 244 I N 0.939 121.361 120.570 -0.246 0.000 2.151 244 I HA -0.283 3.887 4.170 -0.001 0.000 0.243 244 I C 2.283 178.431 176.117 0.051 0.000 1.080 244 I CA 1.132 62.298 61.300 -0.223 0.000 1.339 244 I CB -0.402 37.535 38.000 -0.105 0.000 1.039 244 I HN -0.136 nan 8.210 nan 0.000 0.409 245 V N 0.405 120.375 119.914 0.095 0.000 2.490 245 V HA -0.256 3.864 4.120 -0.001 0.000 0.250 245 V C 2.291 178.469 176.094 0.140 0.000 1.061 245 V CA 1.726 64.121 62.300 0.158 0.000 1.064 245 V CB -0.782 31.091 31.823 0.083 0.000 0.670 245 V HN 0.440 nan 8.190 nan 0.000 0.461 246 E N 0.630 120.872 120.200 0.070 0.000 2.058 246 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 246 E C 2.384 179.016 176.600 0.053 0.000 0.997 246 E CA 1.712 58.146 56.400 0.057 0.000 0.801 246 E CB -0.244 29.482 29.700 0.042 0.000 0.746 246 E HN 0.583 nan 8.360 nan 0.000 0.450 247 S N 0.406 116.113 115.700 0.012 0.000 2.440 247 S HA -0.129 4.341 4.470 -0.001 0.000 0.238 247 S C 1.380 175.925 174.600 -0.092 0.000 1.010 247 S CA 0.813 58.984 58.200 -0.049 0.000 0.972 247 S CB -0.205 62.921 63.200 -0.124 0.000 0.774 247 S HN 0.189 nan 8.310 nan 0.000 0.501 248 F N 1.515 121.456 119.950 -0.014 0.000 2.811 248 F HA 0.281 4.808 4.527 -0.001 0.000 0.301 248 F C 1.855 177.655 175.800 -0.001 0.000 1.151 248 F CA 0.388 58.384 58.000 -0.007 0.000 1.412 248 F CB -0.250 38.743 39.000 -0.010 0.000 1.113 248 F HN 0.355 nan 8.300 nan 0.000 0.579 249 G N 0.107 108.996 108.800 0.148 0.000 3.035 249 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.242 249 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.242 249 G C 1.002 175.960 174.900 0.096 0.000 1.524 249 G CA -0.199 44.962 45.100 0.102 0.000 1.038 249 G HN 0.552 nan 8.290 nan 0.000 0.561 250 G N -0.084 108.767 108.800 0.086 0.000 4.008 250 G HA2 0.563 4.523 3.960 -0.001 0.000 0.278 250 G HA3 0.563 4.523 3.960 -0.001 0.000 0.278 250 G C 0.311 175.236 174.900 0.042 0.000 1.021 250 G CA 0.290 45.429 45.100 0.065 0.000 0.833 250 G HN 0.757 nan 8.290 nan 0.000 0.454 251 I N 1.647 122.242 120.570 0.042 0.000 2.529 251 I HA 0.197 4.367 4.170 -0.001 0.000 0.284 251 I C 0.056 176.069 176.117 -0.173 0.000 1.082 251 I CA -0.153 61.120 61.300 -0.045 0.000 1.406 251 I CB 1.064 39.046 38.000 -0.031 0.000 1.405 251 I HN 0.072 nan 8.210 nan 0.000 0.548 252 E N 7.418 127.501 120.200 -0.195 0.000 2.249 252 E HA 0.299 4.648 4.350 -0.001 0.000 0.280 252 E C -2.284 174.060 176.600 -0.427 0.000 1.016 252 E CA -1.961 54.282 56.400 -0.262 0.000 0.830 252 E CB 0.595 30.226 29.700 -0.114 0.000 1.081 252 E HN 0.329 nan 8.360 nan 0.000 0.395 253 P HA -0.064 nan 4.420 nan 0.000 0.269 253 P C -0.212 176.935 177.300 -0.254 0.000 1.209 253 P CA 0.185 62.932 63.100 -0.588 0.000 0.776 253 P CB 1.058 32.489 31.700 -0.448 0.000 0.876 254 A N 3.074 125.788 122.820 -0.178 0.000 1.935 254 A HA 0.146 4.465 4.320 -0.001 0.000 0.214 254 A C 0.773 178.317 177.584 -0.067 0.000 1.178 254 A CA 1.211 53.189 52.037 -0.098 0.000 0.640 254 A CB -0.119 18.839 19.000 -0.070 0.000 0.825 254 A HN 0.435 nan 8.150 nan 0.000 0.447 255 V N -0.762 119.123 119.914 -0.049 0.000 2.686 255 V HA 0.645 4.764 4.120 -0.001 0.000 0.306 255 V C -0.478 175.629 176.094 0.021 0.000 1.065 255 V CA -0.526 61.767 62.300 -0.013 0.000 0.894 255 V CB 1.425 33.241 31.823 -0.012 0.000 1.004 255 V HN 0.461 nan 8.190 nan 0.000 0.424 256 A N 5.372 128.214 122.820 0.036 0.000 2.273 256 A HA 0.855 5.175 4.320 -0.001 0.000 0.315 256 A C -0.811 176.827 177.584 0.090 0.000 1.256 256 A CA -0.411 51.665 52.037 0.066 0.000 0.851 256 A CB 0.509 19.543 19.000 0.057 0.000 1.172 256 A HN 0.826 nan 8.150 nan 0.000 0.508 257 L N 2.739 124.017 121.223 0.093 0.000 2.259 257 L HA 0.325 4.664 4.340 -0.001 0.000 0.288 257 L C 0.316 177.255 176.870 0.114 0.000 1.051 257 L CA -0.224 54.688 54.840 0.120 0.000 0.824 257 L CB 0.909 43.005 42.059 0.061 0.000 1.206 257 L HN 0.625 nan 8.230 nan 0.000 0.429 258 E N 2.470 122.744 120.200 0.124 0.000 2.115 258 E HA 0.215 4.565 4.350 -0.001 0.000 0.282 258 E C -0.730 175.922 176.600 0.087 0.000 0.987 258 E CA -0.187 56.262 56.400 0.082 0.000 0.797 258 E CB 1.397 31.123 29.700 0.042 0.000 1.086 258 E HN 0.617 nan 8.360 nan 0.000 0.397 259 C N 2.952 122.298 119.300 0.076 0.000 2.849 259 C HA 0.162 4.621 4.460 -0.001 0.000 0.271 259 C C 1.577 176.600 174.990 0.055 0.000 1.519 259 C CA 0.128 59.190 59.018 0.074 0.000 1.783 259 C CB -0.967 26.819 27.740 0.076 0.000 2.869 259 C HN 0.773 nan 8.230 nan 0.000 0.527 260 T N -3.870 110.710 114.554 0.044 0.000 2.987 260 T HA 0.326 4.675 4.350 -0.001 0.000 0.248 260 T C 1.685 176.391 174.700 0.010 0.000 0.997 260 T CA 1.236 63.354 62.100 0.029 0.000 1.013 260 T CB 0.015 68.902 68.868 0.032 0.000 1.077 260 T HN 0.923 nan 8.240 nan 0.000 0.483 261 G N 1.216 110.025 108.800 0.016 0.000 2.155 261 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.257 261 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.257 261 G C 0.059 174.956 174.900 -0.005 0.000 0.983 261 G CA 0.238 45.339 45.100 0.003 0.000 0.676 261 G HN 0.795 nan 8.290 nan 0.000 0.528 262 V N 0.317 120.235 119.914 0.007 0.000 2.539 262 V HA 0.385 4.505 4.120 -0.001 0.000 0.292 262 V C 1.611 177.718 176.094 0.020 0.000 1.045 262 V CA 0.390 62.694 62.300 0.006 0.000 0.945 262 V CB 1.721 33.550 31.823 0.010 0.000 0.993 262 V HN 0.510 nan 8.190 nan 0.000 0.464 263 E N 3.081 123.291 120.200 0.016 0.000 2.021 263 E HA -0.242 4.108 4.350 -0.001 0.000 0.200 263 E C 2.090 178.715 176.600 0.042 0.000 1.015 263 E CA 2.232 58.649 56.400 0.029 0.000 0.824 263 E CB -0.077 29.636 29.700 0.021 0.000 0.762 263 E HN 0.896 nan 8.360 nan 0.000 0.454 264 S N -0.056 115.666 115.700 0.037 0.000 2.400 264 S HA -0.204 4.265 4.470 -0.001 0.000 0.232 264 S C 2.198 176.831 174.600 0.055 0.000 1.025 264 S CA 1.555 59.781 58.200 0.043 0.000 0.993 264 S CB -0.480 62.738 63.200 0.030 0.000 0.808 264 S HN 0.281 nan 8.310 nan 0.000 0.478 265 S N 1.468 117.199 115.700 0.051 0.000 2.371 265 S HA 0.089 4.558 4.470 -0.001 0.000 0.224 265 S C 1.806 176.445 174.600 0.065 0.000 1.029 265 S CA 0.892 59.127 58.200 0.059 0.000 0.978 265 S CB -0.621 62.610 63.200 0.052 0.000 0.833 265 S HN 0.607 nan 8.310 nan 0.000 0.466 266 I N 1.810 122.414 120.570 0.058 0.000 2.286 266 I HA -0.133 4.036 4.170 -0.001 0.000 0.248 266 I C 2.841 179.006 176.117 0.079 0.000 1.115 266 I CA 1.059 62.392 61.300 0.054 0.000 1.392 266 I CB -0.562 37.465 38.000 0.045 0.000 1.065 266 I HN 0.381 nan 8.210 nan 0.000 0.418 267 A N 0.919 123.801 122.820 0.104 0.000 1.877 267 A HA -0.175 4.145 4.320 -0.001 0.000 0.216 267 A C 2.539 180.269 177.584 0.244 0.000 1.186 267 A CA 1.943 54.084 52.037 0.172 0.000 0.620 267 A CB -0.858 18.242 19.000 0.168 0.000 0.822 267 A HN 0.428 nan 8.150 nan 0.000 0.443 268 A N -0.507 122.414 122.820 0.167 0.000 2.015 268 A HA 0.243 4.563 4.320 -0.001 0.000 0.219 268 A C 2.383 180.072 177.584 0.175 0.000 1.163 268 A CA 1.802 53.938 52.037 0.166 0.000 0.646 268 A CB -0.733 18.321 19.000 0.090 0.000 0.806 268 A HN 0.979 nan 8.150 nan 0.000 0.448 269 A N -0.026 122.870 122.820 0.127 0.000 1.929 269 A HA 0.030 4.349 4.320 -0.001 0.000 0.216 269 A C 2.052 179.681 177.584 0.075 0.000 1.176 269 A CA 1.239 53.331 52.037 0.091 0.000 0.628 269 A CB -0.492 18.545 19.000 0.061 0.000 0.816 269 A HN 0.463 nan 8.150 nan 0.000 0.444 270 I N -2.325 118.290 120.570 0.075 0.000 2.226 270 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 270 I C 2.321 178.424 176.117 -0.024 0.000 1.100 270 I CA 1.285 62.583 61.300 -0.003 0.000 1.374 270 I CB -0.309 37.676 38.000 -0.026 0.000 1.057 270 I HN 0.520 nan 8.210 nan 0.000 0.413 271 W N 0.478 121.774 121.300 -0.007 0.000 2.425 271 W HA -0.067 4.592 4.660 -0.001 0.000 0.277 271 W C 2.571 179.084 176.519 -0.010 0.000 1.231 271 W CA 1.157 58.499 57.345 -0.005 0.000 1.248 271 W CB -0.223 29.238 29.460 0.003 0.000 1.117 271 W HN 0.070 nan 8.180 nan 0.000 0.568 272 A N -0.085 122.848 122.820 0.188 0.000 1.943 272 A HA 0.088 4.408 4.320 -0.001 0.000 0.213 272 A C 1.128 178.729 177.584 0.029 0.000 1.181 272 A CA 0.901 53.006 52.037 0.114 0.000 0.653 272 A CB -1.193 17.871 19.000 0.106 0.000 0.833 272 A HN -0.031 nan 8.150 nan 0.000 0.451 273 V N -0.528 119.384 119.914 -0.004 0.000 3.051 273 V HA 0.294 4.414 4.120 -0.001 0.000 0.306 273 V C 0.458 176.514 176.094 -0.062 0.000 1.083 273 V CA -0.765 61.499 62.300 -0.059 0.000 1.104 273 V CB 0.353 32.139 31.823 -0.063 0.000 1.027 273 V HN 0.655 nan 8.190 nan 0.000 0.483 274 K N 2.134 122.489 120.400 -0.075 0.000 2.156 274 K HA 0.159 4.479 4.320 -0.001 0.000 0.242 274 K C -0.196 176.391 176.600 -0.022 0.000 1.033 274 K CA -0.514 55.755 56.287 -0.030 0.000 0.878 274 K CB 0.281 32.764 32.500 -0.030 0.000 1.057 274 K HN 0.656 nan 8.250 nan 0.000 0.505 275 F N 0.625 120.537 119.950 -0.064 0.000 2.578 275 F HA 0.184 4.710 4.527 -0.001 0.000 0.376 275 F C 1.283 177.050 175.800 -0.055 0.000 1.085 275 F CA 1.672 59.635 58.000 -0.062 0.000 1.260 275 F CB 0.052 39.020 39.000 -0.054 0.000 1.095 275 F HN 0.921 nan 8.300 nan 0.000 0.573 276 G N 3.767 112.162 108.800 -0.675 0.000 2.168 276 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.257 276 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.257 276 G C 0.507 175.303 174.900 -0.173 0.000 0.997 276 G CA 0.039 44.942 45.100 -0.327 0.000 0.708 276 G HN 1.265 nan 8.290 nan 0.000 0.520 277 G N -0.642 108.051 108.800 -0.179 0.000 2.569 277 G HA2 0.513 4.473 3.960 -0.001 0.000 0.249 277 G HA3 0.513 4.473 3.960 -0.001 0.000 0.249 277 G C -0.026 174.810 174.900 -0.107 0.000 1.216 277 G CA 0.277 45.308 45.100 -0.115 0.000 0.845 277 G HN 0.689 nan 8.290 nan 0.000 0.568 278 K N 0.190 120.550 120.400 -0.065 0.000 2.307 278 K HA 0.493 4.813 4.320 -0.001 0.000 0.263 278 K C -0.954 175.632 176.600 -0.024 0.000 0.973 278 K CA -0.543 55.720 56.287 -0.041 0.000 0.846 278 K CB 1.756 34.254 32.500 -0.002 0.000 1.100 278 K HN 0.177 nan 8.250 nan 0.000 0.438 279 V N 6.376 126.258 119.914 -0.054 0.000 2.311 279 V HA 0.343 4.462 4.120 -0.001 0.000 0.275 279 V C -0.936 175.105 176.094 -0.088 0.000 1.022 279 V CA -0.600 61.670 62.300 -0.051 0.000 0.830 279 V CB 0.194 31.966 31.823 -0.085 0.000 1.012 279 V HN 0.715 nan 8.190 nan 0.000 0.452 280 F N 5.769 125.631 119.950 -0.146 0.000 2.361 280 F HA 0.560 5.087 4.527 -0.001 0.000 0.364 280 F C 0.044 175.756 175.800 -0.147 0.000 1.120 280 F CA -0.499 57.401 58.000 -0.167 0.000 1.102 280 F CB 1.277 40.218 39.000 -0.097 0.000 1.183 280 F HN 0.262 nan 8.300 nan 0.000 0.476 281 V N 8.813 128.401 119.914 -0.543 0.000 2.334 281 V HA 0.142 4.261 4.120 -0.001 0.000 0.267 281 V C 1.024 177.055 176.094 -0.106 0.000 1.040 281 V CA -0.045 62.110 62.300 -0.242 0.000 0.866 281 V CB 0.657 32.324 31.823 -0.260 0.000 1.019 281 V HN 0.881 nan 8.190 nan 0.000 0.468 282 I N 2.863 123.505 120.570 0.119 0.000 2.585 282 I HA 0.132 4.302 4.170 -0.001 0.000 0.254 282 I C 1.914 178.093 176.117 0.104 0.000 1.129 282 I CA 0.731 62.139 61.300 0.180 0.000 1.455 282 I CB -0.159 37.980 38.000 0.231 0.000 1.111 282 I HN 0.742 nan 8.210 nan 0.000 0.433 283 G N 1.168 110.015 108.800 0.078 0.000 2.690 283 G HA2 0.289 4.248 3.960 -0.001 0.000 0.239 283 G HA3 0.289 4.248 3.960 -0.001 0.000 0.239 283 G C -0.661 174.252 174.900 0.022 0.000 1.233 283 G CA 0.002 45.127 45.100 0.042 0.000 0.847 283 G HN 0.003 nan 8.290 nan 0.000 0.588 284 V N 0.043 119.938 119.914 -0.031 0.000 2.925 284 V HA 0.892 5.011 4.120 -0.001 0.000 0.311 284 V C 0.634 176.641 176.094 -0.144 0.000 1.104 284 V CA 0.534 62.785 62.300 -0.081 0.000 0.954 284 V CB 1.967 33.728 31.823 -0.103 0.000 1.022 284 V HN 1.419 nan 8.190 nan 0.000 0.427 285 G N 2.793 111.498 108.800 -0.159 0.000 2.604 285 G HA2 0.330 4.289 3.960 -0.001 0.000 0.242 285 G HA3 0.330 4.289 3.960 -0.001 0.000 0.242 285 G C -1.170 173.635 174.900 -0.158 0.000 1.208 285 G CA -0.765 44.225 45.100 -0.183 0.000 0.912 285 G HN 0.478 nan 8.290 nan 0.000 0.502 286 K N 0.905 121.236 120.400 -0.115 0.000 2.580 286 K HA -0.014 4.305 4.320 -0.001 0.000 0.278 286 K C 1.018 177.565 176.600 -0.089 0.000 0.960 286 K CA -0.137 56.096 56.287 -0.089 0.000 0.988 286 K CB 0.407 32.869 32.500 -0.063 0.000 0.887 286 K HN 0.407 nan 8.250 nan 0.000 0.509 287 N N 1.480 120.135 118.700 -0.076 0.000 2.149 287 N HA -0.146 4.593 4.740 -0.001 0.000 0.188 287 N C -0.145 175.311 175.510 -0.089 0.000 1.019 287 N CA 1.338 54.339 53.050 -0.082 0.000 0.857 287 N CB 0.140 38.590 38.487 -0.062 0.000 0.997 287 N HN 0.526 nan 8.380 nan 0.000 0.426 288 E N -0.671 119.488 120.200 -0.069 0.000 2.272 288 E HA 0.497 4.847 4.350 -0.001 0.000 0.269 288 E C -0.708 175.864 176.600 -0.046 0.000 0.877 288 E CA -0.563 55.799 56.400 -0.064 0.000 0.755 288 E CB 2.408 32.076 29.700 -0.054 0.000 1.192 288 E HN 0.168 nan 8.360 nan 0.000 0.422 289 I N -1.599 118.949 120.570 -0.037 0.000 2.785 289 I HA 0.462 4.632 4.170 -0.001 0.000 0.302 289 I C -0.537 175.578 176.117 -0.003 0.000 1.069 289 I CA -1.056 60.236 61.300 -0.013 0.000 1.045 289 I CB 1.870 39.871 38.000 0.003 0.000 1.236 289 I HN 0.314 nan 8.210 nan 0.000 0.429 290 Q N 3.458 123.265 119.800 0.012 0.000 2.304 290 Q HA 0.397 4.736 4.340 -0.001 0.000 0.260 290 Q C -1.169 174.859 176.000 0.047 0.000 0.965 290 Q CA -0.433 55.386 55.803 0.027 0.000 0.898 290 Q CB 1.276 30.035 28.738 0.035 0.000 1.196 290 Q HN 0.528 nan 8.270 nan 0.000 0.402 291 I N 5.856 126.459 120.570 0.054 0.000 2.530 291 I HA 0.303 4.472 4.170 -0.001 0.000 0.297 291 I C -2.028 174.162 176.117 0.122 0.000 1.011 291 I CA -2.485 58.861 61.300 0.076 0.000 1.107 291 I CB 1.672 39.699 38.000 0.045 0.000 1.285 291 I HN 0.542 nan 8.210 nan 0.000 0.436 292 P HA 0.068 nan 4.420 nan 0.000 0.252 292 P C 0.781 178.158 177.300 0.128 0.000 1.727 292 P CA -0.217 62.980 63.100 0.163 0.000 1.134 292 P CB -0.072 31.767 31.700 0.232 0.000 1.876 293 F N 3.222 123.162 119.950 -0.018 0.000 2.120 293 F HA -0.207 4.319 4.527 -0.001 0.000 0.300 293 F C 1.691 177.443 175.800 -0.079 0.000 1.095 293 F CA 1.641 59.615 58.000 -0.043 0.000 1.249 293 F CB -0.352 38.636 39.000 -0.019 0.000 0.995 293 F HN 0.043 nan 8.300 nan 0.000 0.480 294 M N -0.434 119.045 119.600 -0.202 0.000 2.288 294 M HA -0.032 4.447 4.480 -0.001 0.000 0.266 294 M C 2.214 178.332 176.300 -0.304 0.000 1.072 294 M CA 1.005 56.090 55.300 -0.360 0.000 1.132 294 M CB -1.157 31.284 32.600 -0.264 0.000 1.386 294 M HN 0.101 nan 8.290 nan 0.000 0.432 295 R N 1.114 121.409 120.500 -0.343 0.000 2.075 295 R HA 0.011 4.350 4.340 -0.001 0.000 0.232 295 R C 2.042 178.101 176.300 -0.401 0.000 1.126 295 R CA 2.020 57.775 56.100 -0.574 0.000 0.963 295 R CB -0.784 28.829 30.300 -1.145 0.000 0.858 295 R HN 0.267 nan 8.270 nan 0.000 0.435 296 A N -0.643 122.023 122.820 -0.257 0.000 1.902 296 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 296 A C 2.321 179.807 177.584 -0.163 0.000 1.181 296 A CA 1.897 53.833 52.037 -0.168 0.000 0.623 296 A CB -1.119 17.862 19.000 -0.033 0.000 0.818 296 A HN 0.464 nan 8.150 nan 0.000 0.443 297 S N -0.388 115.220 115.700 -0.154 0.000 2.351 297 S HA -0.162 4.307 4.470 -0.001 0.000 0.220 297 S C 1.993 176.498 174.600 -0.159 0.000 1.035 297 S CA 2.185 60.289 58.200 -0.160 0.000 1.031 297 S CB -0.740 62.276 63.200 -0.307 0.000 0.928 297 S HN 1.006 nan 8.310 nan 0.000 0.433 298 V N -0.259 119.552 119.914 -0.172 0.000 3.141 298 V HA 0.210 4.330 4.120 -0.001 0.000 0.265 298 V C 1.782 177.857 176.094 -0.031 0.000 1.126 298 V CA 1.041 63.292 62.300 -0.082 0.000 1.141 298 V CB -0.685 31.087 31.823 -0.085 0.000 0.743 298 V HN 0.300 nan 8.190 nan 0.000 0.492 299 R N -0.020 120.350 120.500 -0.216 0.000 2.362 299 R HA 0.257 4.596 4.340 -0.001 0.000 0.227 299 R C 0.410 176.164 176.300 -0.909 0.000 0.905 299 R CA 0.255 56.101 56.100 -0.424 0.000 1.067 299 R CB -0.241 29.874 30.300 -0.308 0.000 1.078 299 R HN 0.693 nan 8.270 nan 0.000 0.516 300 E N 0.971 120.826 120.200 -0.575 0.000 2.228 300 E HA -0.156 4.193 4.350 -0.001 0.000 0.213 300 E C -0.844 175.514 176.600 -0.402 0.000 1.282 300 E CA 0.344 56.463 56.400 -0.469 0.000 0.707 300 E CB -1.330 28.061 29.700 -0.515 0.000 1.150 300 E HN -0.034 nan 8.360 nan 0.000 0.362 301 V N 2.023 121.758 119.914 -0.298 0.000 2.432 301 V HA 0.050 4.169 4.120 -0.001 0.000 0.271 301 V C 0.568 176.571 176.094 -0.151 0.000 1.046 301 V CA -0.252 61.913 62.300 -0.224 0.000 0.945 301 V CB 1.284 32.986 31.823 -0.201 0.000 0.992 301 V HN 0.155 nan 8.190 nan 0.000 0.471 302 D N 5.393 125.715 120.400 -0.129 0.000 2.343 302 D HA 0.244 4.883 4.640 -0.001 0.000 0.255 302 D C -0.089 176.135 176.300 -0.127 0.000 1.187 302 D CA 0.080 54.021 54.000 -0.100 0.000 0.875 302 D CB 1.537 42.296 40.800 -0.069 0.000 1.136 302 D HN 0.338 nan 8.370 nan 0.000 0.469 303 L N 2.779 123.912 121.223 -0.150 0.000 2.265 303 L HA 0.182 4.522 4.340 -0.001 0.000 0.288 303 L C 0.456 177.077 176.870 -0.414 0.000 1.058 303 L CA -0.175 54.492 54.840 -0.289 0.000 0.809 303 L CB 0.620 42.546 42.059 -0.222 0.000 1.179 303 L HN 0.155 nan 8.230 nan 0.000 0.429 304 Q N 3.285 122.702 119.800 -0.639 0.000 2.399 304 Q HA 0.596 4.936 4.340 -0.001 0.000 0.276 304 Q C -1.627 173.589 176.000 -1.306 0.000 1.098 304 Q CA -0.696 54.689 55.803 -0.696 0.000 0.827 304 Q CB 3.112 31.642 28.738 -0.346 0.000 1.386 304 Q HN 0.361 nan 8.270 nan 0.000 0.443 305 F N 0.250 119.839 119.950 -0.602 0.000 2.588 305 F HA 0.354 4.881 4.527 -0.001 0.000 0.310 305 F C -0.151 175.380 175.800 -0.449 0.000 1.082 305 F CA -0.807 56.860 58.000 -0.555 0.000 0.929 305 F CB 2.041 40.871 39.000 -0.282 0.000 1.254 305 F HN 0.334 nan 8.300 nan 0.000 0.455 306 Q N 1.651 121.384 119.800 -0.111 0.000 2.309 306 Q HA 0.379 4.719 4.340 -0.001 0.000 0.264 306 Q C -2.053 174.046 176.000 0.165 0.000 1.008 306 Q CA -0.834 55.046 55.803 0.129 0.000 0.853 306 Q CB 1.860 30.801 28.738 0.339 0.000 1.314 306 Q HN 0.727 nan 8.270 nan 0.000 0.448 307 Y N 5.093 125.373 120.300 -0.033 0.000 2.646 307 Y HA 0.330 4.879 4.550 -0.001 0.000 0.334 307 Y C -0.451 175.316 175.900 -0.223 0.000 1.004 307 Y CA -0.343 57.676 58.100 -0.136 0.000 1.301 307 Y CB 0.159 38.536 38.460 -0.138 0.000 1.093 307 Y HN 0.986 nan 8.280 nan 0.000 0.530 308 R N 1.071 121.288 120.500 -0.471 0.000 3.910 308 R HA -0.295 4.045 4.340 -0.001 0.000 0.415 308 R C -1.312 174.714 176.300 -0.457 0.000 0.241 308 R CA 2.224 57.840 56.100 -0.806 0.000 1.327 308 R CB -1.249 28.261 30.300 -1.318 0.000 1.012 308 R HN 0.696 nan 8.270 nan 0.000 0.557 309 Y N -2.423 117.896 120.300 0.031 0.000 2.750 309 Y HA 0.698 5.248 4.550 -0.001 0.000 0.335 309 Y C -1.004 174.880 175.900 -0.027 0.000 1.252 309 Y CA -1.282 56.846 58.100 0.048 0.000 1.064 309 Y CB 1.055 39.584 38.460 0.114 0.000 1.321 309 Y HN 1.009 nan 8.280 nan 0.000 0.451 310 C N -0.528 118.858 119.300 0.145 0.000 3.241 310 C HA 0.585 5.045 4.460 -0.001 0.000 0.348 310 C C -0.506 174.559 174.990 0.125 0.000 1.180 310 C CA -1.075 57.855 59.018 -0.145 0.000 1.273 310 C CB 1.173 28.226 27.740 -1.144 0.000 1.620 310 C HN 1.091 nan 8.230 nan 0.000 0.510 311 N N 0.193 119.127 118.700 0.389 0.000 2.741 311 N HA -0.190 4.549 4.740 -0.001 0.000 0.250 311 N C 0.807 176.431 175.510 0.189 0.000 1.115 311 N CA 1.515 54.762 53.050 0.329 0.000 0.724 311 N CB -1.333 37.293 38.487 0.232 0.000 1.090 311 N HN 1.157 nan 8.380 nan 0.000 0.558 312 T N -5.443 109.210 114.554 0.165 0.000 3.037 312 T HA 0.072 4.421 4.350 -0.001 0.000 0.251 312 T C 1.520 176.091 174.700 -0.215 0.000 1.079 312 T CA 0.072 62.118 62.100 -0.091 0.000 1.067 312 T CB -0.129 68.573 68.868 -0.277 0.000 0.948 312 T HN 0.312 nan 8.240 nan 0.000 0.496 313 W N 2.442 123.684 121.300 -0.096 0.000 2.380 313 W HA 0.191 4.850 4.660 -0.001 0.000 0.317 313 W C -0.862 175.543 176.519 -0.190 0.000 1.196 313 W CA 0.885 58.088 57.345 -0.236 0.000 1.307 313 W CB -1.637 27.452 29.460 -0.617 0.000 1.157 313 W HN 0.271 nan 8.180 nan 0.000 0.483 314 P HA -0.217 nan 4.420 nan 0.000 0.217 314 P C 1.341 178.640 177.300 -0.002 0.000 1.148 314 P CA 2.180 65.294 63.100 0.024 0.000 0.828 314 P CB -0.207 31.518 31.700 0.041 0.000 0.783 315 R N -0.222 120.264 120.500 -0.024 0.000 2.115 315 R HA 0.031 4.371 4.340 -0.001 0.000 0.226 315 R C 1.977 178.226 176.300 -0.085 0.000 1.100 315 R CA 1.362 57.434 56.100 -0.046 0.000 0.980 315 R CB -0.771 29.503 30.300 -0.044 0.000 0.875 315 R HN 0.034 nan 8.270 nan 0.000 0.445 316 A N 1.264 123.996 122.820 -0.147 0.000 1.929 316 A HA -0.042 4.277 4.320 -0.001 0.000 0.216 316 A C 2.110 179.629 177.584 -0.108 0.000 1.176 316 A CA 1.074 52.996 52.037 -0.190 0.000 0.628 316 A CB -0.376 18.398 19.000 -0.376 0.000 0.816 316 A HN 0.346 nan 8.150 nan 0.000 0.444 317 I N -0.868 119.668 120.570 -0.057 0.000 2.179 317 I HA -0.274 3.896 4.170 -0.001 0.000 0.242 317 I C 2.795 178.904 176.117 -0.013 0.000 1.088 317 I CA 1.328 62.625 61.300 -0.006 0.000 1.357 317 I CB -0.303 37.722 38.000 0.042 0.000 1.051 317 I HN 0.279 nan 8.210 nan 0.000 0.409 318 R N 0.500 120.990 120.500 -0.017 0.000 2.096 318 R HA -0.181 4.158 4.340 -0.001 0.000 0.240 318 R C 2.325 178.610 176.300 -0.024 0.000 1.139 318 R CA 1.502 57.593 56.100 -0.015 0.000 0.952 318 R CB -0.541 29.751 30.300 -0.014 0.000 0.854 318 R HN 0.369 nan 8.270 nan 0.000 0.436 319 L N 0.203 121.404 121.223 -0.037 0.000 2.127 319 L HA -0.179 4.160 4.340 -0.001 0.000 0.211 319 L C 2.345 179.194 176.870 -0.034 0.000 1.089 319 L CA 0.964 55.781 54.840 -0.040 0.000 0.757 319 L CB -0.343 41.683 42.059 -0.055 0.000 0.899 319 L HN 0.079 nan 8.230 nan 0.000 0.434 320 V N -0.510 119.385 119.914 -0.033 0.000 2.446 320 V HA -0.158 3.961 4.120 -0.001 0.000 0.244 320 V C 2.276 178.360 176.094 -0.018 0.000 1.039 320 V CA 1.291 63.576 62.300 -0.025 0.000 1.045 320 V CB -0.255 31.554 31.823 -0.023 0.000 0.681 320 V HN 0.415 nan 8.190 nan 0.000 0.459 321 E N 0.562 120.753 120.200 -0.013 0.000 2.153 321 E HA -0.184 4.166 4.350 -0.001 0.000 0.194 321 E C 1.343 177.936 176.600 -0.012 0.000 0.988 321 E CA 1.090 57.484 56.400 -0.010 0.000 0.811 321 E CB -0.154 29.543 29.700 -0.005 0.000 0.746 321 E HN 0.558 nan 8.360 nan 0.000 0.466 322 N N -0.388 118.303 118.700 -0.014 0.000 2.280 322 N HA 0.021 4.760 4.740 -0.001 0.000 0.192 322 N C 0.849 176.349 175.510 -0.016 0.000 1.109 322 N CA 0.761 53.802 53.050 -0.014 0.000 0.855 322 N CB 1.338 39.817 38.487 -0.014 0.000 0.974 322 N HN 0.238 nan 8.380 nan 0.000 0.482 323 G N 1.022 109.811 108.800 -0.018 0.000 2.168 323 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.257 323 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.257 323 G C 0.838 175.725 174.900 -0.022 0.000 0.997 323 G CA 0.064 45.153 45.100 -0.019 0.000 0.708 323 G HN 0.238 nan 8.290 nan 0.000 0.520 324 L N -0.698 120.511 121.223 -0.024 0.000 2.217 324 L HA 0.297 4.637 4.340 -0.001 0.000 0.211 324 L C 1.409 178.261 176.870 -0.030 0.000 1.107 324 L CA 0.950 55.774 54.840 -0.026 0.000 0.783 324 L CB -0.132 41.911 42.059 -0.027 0.000 0.919 324 L HN 0.228 nan 8.230 nan 0.000 0.442 325 V N -0.976 118.919 119.914 -0.031 0.000 2.789 325 V HA 0.352 4.472 4.120 -0.001 0.000 0.311 325 V C -1.064 175.014 176.094 -0.026 0.000 1.073 325 V CA -1.125 61.156 62.300 -0.032 0.000 0.921 325 V CB 2.606 34.406 31.823 -0.039 0.000 1.009 325 V HN -0.064 nan 8.190 nan 0.000 0.426 326 D N 3.165 123.551 120.400 -0.024 0.000 2.464 326 D HA 0.439 5.079 4.640 -0.001 0.000 0.243 326 D C 0.452 176.750 176.300 -0.003 0.000 1.104 326 D CA -0.172 53.818 54.000 -0.015 0.000 0.883 326 D CB 1.216 42.004 40.800 -0.020 0.000 1.050 326 D HN 0.377 nan 8.370 nan 0.000 0.524 327 L N 1.776 123.001 121.223 0.003 0.000 2.130 327 L HA -0.015 4.324 4.340 -0.001 0.000 0.200 327 L C 2.379 179.271 176.870 0.037 0.000 1.075 327 L CA 0.636 55.486 54.840 0.016 0.000 0.768 327 L CB -0.528 41.533 42.059 0.004 0.000 0.933 327 L HN 0.416 nan 8.230 nan 0.000 0.451 328 T N -0.027 114.545 114.554 0.029 0.000 2.714 328 T HA -0.348 4.002 4.350 -0.001 0.000 0.268 328 T C 1.964 176.695 174.700 0.053 0.000 1.036 328 T CA 1.951 64.073 62.100 0.035 0.000 1.148 328 T CB -0.286 68.596 68.868 0.022 0.000 0.856 328 T HN 0.194 nan 8.240 nan 0.000 0.462 329 R N -0.227 120.307 120.500 0.056 0.000 2.316 329 R HA -0.016 4.323 4.340 -0.001 0.000 0.232 329 R C 2.012 178.432 176.300 0.201 0.000 1.137 329 R CA 1.185 57.340 56.100 0.093 0.000 1.012 329 R CB -0.317 30.012 30.300 0.048 0.000 0.859 329 R HN 0.499 nan 8.270 nan 0.000 0.474 330 L N -0.245 121.084 121.223 0.178 0.000 2.529 330 L HA 0.127 4.466 4.340 -0.001 0.000 0.223 330 L C 0.099 177.034 176.870 0.109 0.000 1.113 330 L CA -0.248 54.734 54.840 0.236 0.000 0.861 330 L CB 0.716 42.886 42.059 0.185 0.000 1.012 330 L HN -0.121 nan 8.230 nan 0.000 0.461 331 V N 0.979 120.937 119.914 0.074 0.000 2.415 331 V HA -0.004 4.115 4.120 -0.001 0.000 0.267 331 V C 1.451 177.549 176.094 0.006 0.000 1.042 331 V CA 0.681 63.004 62.300 0.039 0.000 1.000 331 V CB 0.625 32.468 31.823 0.033 0.000 1.015 331 V HN 0.419 nan 8.190 nan 0.000 0.478 332 T N 0.945 115.498 114.554 -0.001 0.000 3.039 332 T HA 0.133 4.482 4.350 -0.001 0.000 0.250 332 T C 0.636 175.198 174.700 -0.230 0.000 1.052 332 T CA 0.430 62.478 62.100 -0.086 0.000 1.125 332 T CB 0.116 68.973 68.868 -0.019 0.000 0.908 332 T HN 0.646 nan 8.240 nan 0.000 0.473 333 H N 0.754 119.790 119.070 -0.057 0.000 2.572 333 H HA 0.647 5.203 4.556 -0.001 0.000 0.359 333 H C -0.681 174.566 175.328 -0.136 0.000 1.134 333 H CA -0.837 55.146 56.048 -0.108 0.000 1.187 333 H CB 1.995 31.796 29.762 0.064 0.000 1.597 333 H HN 0.089 nan 8.280 nan 0.000 0.524 334 R N 2.437 122.777 120.500 -0.266 0.000 2.532 334 R HA 0.384 4.724 4.340 -0.001 0.000 0.297 334 R C -1.469 174.557 176.300 -0.456 0.000 0.984 334 R CA -0.573 55.410 56.100 -0.196 0.000 0.884 334 R CB 1.589 31.806 30.300 -0.138 0.000 1.182 334 R HN 0.341 nan 8.270 nan 0.000 0.442 335 F N 3.414 123.379 119.950 0.025 0.000 2.565 335 F HA 0.462 4.989 4.527 -0.000 0.000 0.313 335 F C -1.913 173.888 175.800 0.001 0.000 1.091 335 F CA -2.311 55.700 58.000 0.018 0.000 0.915 335 F CB 2.084 41.097 39.000 0.022 0.000 1.208 335 F HN 0.302 nan 8.300 nan 0.000 0.453 336 P HA 0.033 nan 4.420 nan 0.000 0.274 336 P C 0.756 178.104 177.300 0.080 0.000 1.237 336 P CA -0.327 62.825 63.100 0.087 0.000 0.793 336 P CB 1.256 32.993 31.700 0.061 0.000 0.977 337 L N 2.657 123.893 121.223 0.021 0.000 2.021 337 L HA -0.248 4.091 4.340 -0.001 0.000 0.215 337 L C 2.002 178.865 176.870 -0.012 0.000 1.074 337 L CA 2.208 57.040 54.840 -0.012 0.000 0.760 337 L CB -1.676 40.347 42.059 -0.060 0.000 0.889 337 L HN 0.330 nan 8.230 nan 0.000 0.433 338 E N -0.435 119.764 120.200 -0.002 0.000 2.209 338 E HA -0.184 4.165 4.350 -0.001 0.000 0.196 338 E C 1.075 177.678 176.600 0.004 0.000 0.993 338 E CA 1.426 57.824 56.400 -0.002 0.000 0.819 338 E CB -0.341 29.364 29.700 0.008 0.000 0.745 338 E HN 0.601 nan 8.360 nan 0.000 0.477 339 D N -0.334 120.085 120.400 0.031 0.000 2.395 339 D HA 0.220 4.859 4.640 -0.001 0.000 0.226 339 D C 1.134 177.391 176.300 -0.072 0.000 1.146 339 D CA 0.385 54.400 54.000 0.024 0.000 0.830 339 D CB 0.258 41.141 40.800 0.139 0.000 0.958 339 D HN 0.185 nan 8.370 nan 0.000 0.501 340 A N 0.475 123.258 122.820 -0.062 0.000 1.986 340 A HA -0.207 4.113 4.320 -0.001 0.000 0.220 340 A C 1.951 179.465 177.584 -0.117 0.000 1.171 340 A CA 1.049 53.048 52.037 -0.062 0.000 0.640 340 A CB -0.467 18.495 19.000 -0.064 0.000 0.811 340 A HN 0.381 nan 8.150 nan 0.000 0.451 341 L N -0.947 120.161 121.223 -0.191 0.000 2.141 341 L HA -0.081 4.258 4.340 -0.001 0.000 0.209 341 L C 2.114 178.856 176.870 -0.212 0.000 1.094 341 L CA 1.875 56.572 54.840 -0.239 0.000 0.763 341 L CB -0.336 41.613 42.059 -0.184 0.000 0.908 341 L HN 0.101 nan 8.230 nan 0.000 0.437 342 K N 0.196 120.435 120.400 -0.269 0.000 2.032 342 K HA -0.072 4.247 4.320 -0.001 0.000 0.209 342 K C 2.153 178.302 176.600 -0.752 0.000 1.048 342 K CA 1.478 57.514 56.287 -0.419 0.000 0.927 342 K CB -0.905 31.361 32.500 -0.390 0.000 0.712 342 K HN 0.473 nan 8.250 nan 0.000 0.441 343 A N 0.496 122.744 122.820 -0.953 0.000 1.883 343 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 343 A C 2.178 179.564 177.584 -0.330 0.000 1.186 343 A CA 1.573 53.132 52.037 -0.796 0.000 0.624 343 A CB -0.819 17.954 19.000 -0.379 0.000 0.822 343 A HN 0.223 nan 8.150 nan 0.000 0.444 344 F N 0.014 119.762 119.950 -0.337 0.000 2.234 344 F HA -0.055 4.472 4.527 -0.001 0.000 0.299 344 F C 2.426 178.233 175.800 0.011 0.000 1.087 344 F CA 1.574 59.450 58.000 -0.207 0.000 1.340 344 F CB -0.292 38.366 39.000 -0.570 0.000 1.031 344 F HN 0.325 nan 8.300 nan 0.000 0.500 345 E N -0.699 119.567 120.200 0.109 0.000 2.072 345 E HA -0.212 4.138 4.350 -0.001 0.000 0.191 345 E C 2.350 178.995 176.600 0.076 0.000 0.985 345 E CA 1.826 58.337 56.400 0.186 0.000 0.801 345 E CB -0.305 29.448 29.700 0.089 0.000 0.750 345 E HN 0.374 nan 8.360 nan 0.000 0.452 346 T N -0.680 113.838 114.554 -0.059 0.000 2.904 346 T HA 0.011 4.360 4.350 -0.001 0.000 0.267 346 T C 1.909 176.545 174.700 -0.107 0.000 1.059 346 T CA 1.025 63.059 62.100 -0.110 0.000 1.137 346 T CB -0.062 68.691 68.868 -0.193 0.000 0.879 346 T HN 0.120 nan 8.240 nan 0.000 0.467 347 A N 1.031 123.797 122.820 -0.090 0.000 2.168 347 A HA 0.157 4.477 4.320 -0.001 0.000 0.215 347 A C 2.530 180.120 177.584 0.009 0.000 1.152 347 A CA 1.615 53.607 52.037 -0.076 0.000 0.716 347 A CB -0.632 18.268 19.000 -0.166 0.000 0.794 347 A HN 0.769 nan 8.150 nan 0.000 0.465 348 S N -1.649 114.098 115.700 0.078 0.000 2.524 348 S HA 0.095 4.564 4.470 -0.001 0.000 0.222 348 S C 0.223 174.854 174.600 0.051 0.000 1.040 348 S CA 0.266 58.528 58.200 0.103 0.000 0.915 348 S CB -0.089 63.231 63.200 0.199 0.000 0.831 348 S HN 0.283 nan 8.310 nan 0.000 0.492 349 D N 3.491 123.914 120.400 0.038 0.000 2.347 349 D HA 0.378 5.017 4.640 -0.001 0.000 0.235 349 D C -1.552 174.749 176.300 0.002 0.000 1.149 349 D CA -2.297 51.714 54.000 0.019 0.000 0.850 349 D CB 1.906 42.720 40.800 0.022 0.000 1.061 349 D HN 0.086 nan 8.370 nan 0.000 0.487 350 P HA -0.069 nan 4.420 nan 0.000 0.222 350 P C 0.962 178.264 177.300 0.002 0.000 1.153 350 P CA 0.570 63.670 63.100 0.001 0.000 0.798 350 P CB 0.435 32.140 31.700 0.008 0.000 0.796 351 K N -0.477 119.928 120.400 0.008 0.000 2.286 351 K HA -0.102 4.217 4.320 -0.001 0.000 0.203 351 K C 1.985 178.597 176.600 0.020 0.000 1.045 351 K CA 1.432 57.727 56.287 0.014 0.000 0.935 351 K CB -0.747 31.763 32.500 0.017 0.000 0.737 351 K HN 0.113 nan 8.250 nan 0.000 0.460 352 T N -0.301 114.260 114.554 0.010 0.000 2.778 352 T HA -0.148 4.202 4.350 -0.001 0.000 0.269 352 T C 1.339 176.075 174.700 0.060 0.000 1.050 352 T CA 1.526 63.634 62.100 0.012 0.000 1.137 352 T CB -0.336 68.490 68.868 -0.069 0.000 0.860 352 T HN 0.632 nan 8.240 nan 0.000 0.468 353 G N 0.808 109.628 108.800 0.032 0.000 2.179 353 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.260 353 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.260 353 G C 0.245 175.161 174.900 0.027 0.000 0.977 353 G CA 0.193 45.310 45.100 0.029 0.000 0.641 353 G HN 0.955 nan 8.290 nan 0.000 0.533 354 A N -0.108 122.727 122.820 0.026 0.000 2.445 354 A HA 0.681 5.001 4.320 -0.001 0.000 0.242 354 A C 1.264 178.812 177.584 -0.060 0.000 1.075 354 A CA 0.636 52.686 52.037 0.022 0.000 0.777 354 A CB 0.300 19.201 19.000 -0.164 0.000 1.013 354 A HN 0.429 nan 8.150 nan 0.000 0.493 355 I N 0.147 120.670 120.570 -0.078 0.000 4.791 355 I HA 0.254 4.424 4.170 -0.001 0.000 0.235 355 I C 0.598 176.701 176.117 -0.023 0.000 1.007 355 I CA 0.523 61.761 61.300 -0.104 0.000 1.764 355 I CB -1.142 36.712 38.000 -0.244 0.000 1.526 355 I HN 0.593 nan 8.210 nan 0.000 0.462 356 K N 2.395 122.796 120.400 0.001 0.000 2.281 356 K HA 0.425 4.744 4.320 -0.001 0.000 0.272 356 K C -1.109 175.521 176.600 0.049 0.000 1.048 356 K CA -0.189 56.112 56.287 0.022 0.000 0.898 356 K CB 0.596 33.117 32.500 0.035 0.000 1.128 356 K HN 0.002 nan 8.250 nan 0.000 0.460 357 V N 5.682 125.618 119.914 0.036 0.000 2.461 357 V HA 0.259 4.379 4.120 -0.001 0.000 0.275 357 V C 0.043 176.171 176.094 0.055 0.000 1.047 357 V CA -0.549 61.805 62.300 0.090 0.000 0.955 357 V CB 1.209 33.062 31.823 0.051 0.000 0.988 357 V HN 0.689 nan 8.190 nan 0.000 0.471 358 Q N 4.224 124.082 119.800 0.096 0.000 2.274 358 Q HA 0.593 4.933 4.340 -0.001 0.000 0.260 358 Q C -0.905 175.159 176.000 0.108 0.000 0.974 358 Q CA -0.529 55.313 55.803 0.064 0.000 0.876 358 Q CB 2.940 31.707 28.738 0.048 0.000 1.297 358 Q HN 0.611 nan 8.270 nan 0.000 0.446 359 I N 2.405 123.012 120.570 0.061 0.000 2.377 359 I HA 0.218 4.387 4.170 -0.001 0.000 0.293 359 I C 0.010 176.141 176.117 0.024 0.000 0.987 359 I CA -0.376 60.968 61.300 0.074 0.000 1.185 359 I CB 1.329 39.357 38.000 0.047 0.000 1.341 359 I HN 0.307 nan 8.210 nan 0.000 0.455 360 Q N 4.357 124.172 119.800 0.025 0.000 2.387 360 Q HA 0.621 4.960 4.340 -0.001 0.000 0.273 360 Q C -1.117 174.858 176.000 -0.042 0.000 1.089 360 Q CA -1.004 54.790 55.803 -0.015 0.000 0.824 360 Q CB 2.517 31.254 28.738 -0.002 0.000 1.367 360 Q HN 0.485 nan 8.270 nan 0.000 0.443 361 S N 1.742 117.394 115.700 -0.081 0.000 2.539 361 S HA 0.334 4.804 4.470 -0.001 0.000 0.235 361 S C -0.029 174.515 174.600 -0.094 0.000 1.326 361 S CA -0.498 57.646 58.200 -0.094 0.000 1.183 361 S CB 0.300 63.416 63.200 -0.140 0.000 1.073 361 S HN 0.394 nan 8.310 nan 0.000 0.480 362 L N 0.000 121.193 121.223 -0.050 0.000 2.949 362 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 362 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 362 L CB 0.000 42.060 42.059 0.002 0.000 0.961 362 L HN 0.000 nan 8.230 nan 0.000 0.502