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 1tee_1_A DATA FIRST_RESID 22 DATA SEQUENCE AQLPPAPPTT VAVIEGLATG TPRRVVNQSD AADRVAELXX XXGQRERIPR DATA SEQUENCE VYQKSRITTR RMAVDPLDAK FDVFRREPAT IRDRMHLFYE HAVPLAVDVS DATA SEQUENCE KRALAGLPYR AAEIGLLVLA TSTGFIAPGV DVAIVKELGL SPSISRVVVN DATA SEQUENCE FMGCAAAMNA LGTATNYVRA HPAMKALVVC IELFSVNAVF ADDINDVVIH DATA SEQUENCE SLFGDGCAAL VIGASQVQEK LEPGKVVVRS SFSQLLDNTE DGIVLGVNHN DATA SEQUENCE GITCELSENL PGYIFSGVAP VVTEMLWDNG LQISDIDLWA IHPGGPKIIE DATA SEQUENCE QSVRSLGISA ELAAQSWDVL ARFGNMLSVS LIFVLETMVQ QAESAKAIST DATA SEQUENCE GVAFAFGPGV TVEGMLFDII RR 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.583 177.584 -0.002 0.000 1.274 22 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 22 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 23 Q N 1.359 121.158 119.800 -0.001 0.000 2.225 23 Q HA 0.310 4.637 4.340 -0.021 0.000 0.259 23 Q C 0.056 176.055 176.000 -0.002 0.000 0.872 23 Q CA -0.116 55.686 55.803 -0.001 0.000 1.042 23 Q CB 0.392 29.130 28.738 -0.001 0.000 1.142 23 Q HN 0.783 nan 8.270 nan 0.000 0.463 24 L N 1.482 122.703 121.223 -0.002 0.000 2.473 24 L HA 0.179 4.506 4.340 -0.021 0.000 0.268 24 L C -1.774 175.094 176.870 -0.003 0.000 1.215 24 L CA -1.741 53.098 54.840 -0.002 0.000 0.823 24 L CB -0.405 41.653 42.059 -0.002 0.000 1.099 24 L HN 0.001 nan 8.230 nan 0.000 0.483 25 P HA 0.116 nan 4.420 nan 0.000 0.267 25 P C -2.397 174.899 177.300 -0.007 0.000 1.200 25 P CA -0.636 62.461 63.100 -0.004 0.000 0.772 25 P CB -0.218 31.480 31.700 -0.004 0.000 0.855 26 P HA 0.182 nan 4.420 nan 0.000 0.272 26 P C -0.591 176.701 177.300 -0.014 0.000 1.223 26 P CA -0.202 62.891 63.100 -0.012 0.000 0.784 26 P CB 0.368 32.059 31.700 -0.014 0.000 0.923 27 A N 3.587 126.398 122.820 -0.015 0.000 2.531 27 A HA 0.312 4.619 4.320 -0.021 0.000 0.236 27 A C -1.849 175.722 177.584 -0.022 0.000 1.062 27 A CA -0.475 51.552 52.037 -0.017 0.000 0.760 27 A CB -1.398 17.592 19.000 -0.017 0.000 0.995 27 A HN 0.426 nan 8.150 nan 0.000 0.501 28 P HA 0.474 nan 4.420 nan 0.000 0.278 28 P C -2.398 174.881 177.300 -0.034 0.000 1.258 28 P CA -1.102 61.982 63.100 -0.027 0.000 0.811 28 P CB -0.245 31.442 31.700 -0.021 0.000 1.063 29 P HA 0.147 nan 4.420 nan 0.000 0.271 29 P C 0.339 177.616 177.300 -0.039 0.000 1.233 29 P CA 0.121 63.190 63.100 -0.052 0.000 0.789 29 P CB 0.339 31.997 31.700 -0.071 0.000 0.951 30 T N -1.573 112.959 114.554 -0.037 0.000 3.091 30 T HA 0.130 4.467 4.350 -0.021 0.000 0.277 30 T C 0.498 175.182 174.700 -0.027 0.000 0.996 30 T CA 0.054 62.137 62.100 -0.028 0.000 0.897 30 T CB -0.280 68.573 68.868 -0.025 0.000 1.109 30 T HN 0.625 nan 8.240 nan 0.000 0.534 31 T N 0.047 114.582 114.554 -0.033 0.000 2.814 31 T HA 0.695 5.032 4.350 -0.021 0.000 0.284 31 T C -0.093 174.594 174.700 -0.023 0.000 0.998 31 T CA -0.559 61.523 62.100 -0.029 0.000 0.935 31 T CB 1.211 70.056 68.868 -0.039 0.000 1.167 31 T HN -0.062 nan 8.240 nan 0.000 0.545 32 V N 0.073 119.977 119.914 -0.017 0.000 2.709 32 V HA 0.703 4.811 4.120 -0.021 0.000 0.308 32 V C 0.346 176.436 176.094 -0.006 0.000 1.062 32 V CA -1.452 60.844 62.300 -0.007 0.000 0.901 32 V CB 1.284 33.108 31.823 0.002 0.000 1.003 32 V HN 1.328 nan 8.190 nan 0.000 0.425 33 A N 3.612 126.432 122.820 -0.001 0.000 2.425 33 A HA 0.711 5.018 4.320 -0.021 0.000 0.249 33 A C -0.316 177.275 177.584 0.011 0.000 1.084 33 A CA -0.138 51.900 52.037 0.001 0.000 0.781 33 A CB 0.441 19.445 19.000 0.007 0.000 1.019 33 A HN 0.954 nan 8.150 nan 0.000 0.490 34 V N 3.091 123.011 119.914 0.010 0.000 2.789 34 V HA 0.345 4.453 4.120 -0.021 0.000 0.311 34 V C -0.208 175.896 176.094 0.016 0.000 1.073 34 V CA -0.359 61.951 62.300 0.018 0.000 0.921 34 V CB 1.917 33.755 31.823 0.025 0.000 1.009 34 V HN 0.741 nan 8.190 nan 0.000 0.426 35 I N 3.094 123.669 120.570 0.007 0.000 2.269 35 I HA 0.257 4.414 4.170 -0.021 0.000 0.293 35 I C 1.162 177.288 176.117 0.016 0.000 1.106 35 I CA 0.074 61.374 61.300 -0.001 0.000 1.248 35 I CB 0.713 38.691 38.000 -0.038 0.000 1.444 35 I HN 0.792 nan 8.210 nan 0.000 0.497 36 E N 4.190 124.419 120.200 0.048 0.000 2.371 36 E HA 0.097 4.434 4.350 -0.021 0.000 0.194 36 E C 0.968 177.599 176.600 0.050 0.000 1.012 36 E CA -0.029 56.415 56.400 0.073 0.000 0.860 36 E CB 0.389 30.189 29.700 0.165 0.000 0.811 36 E HN 0.716 nan 8.360 nan 0.000 0.502 37 G N 1.128 109.951 108.800 0.038 0.000 2.701 37 G HA2 0.579 4.526 3.960 -0.021 0.000 0.300 37 G HA3 0.579 4.526 3.960 -0.021 0.000 0.300 37 G C -1.703 173.188 174.900 -0.014 0.000 1.410 37 G CA -0.532 44.575 45.100 0.012 0.000 1.014 37 G HN 0.037 nan 8.290 nan 0.000 0.509 38 L N 1.173 122.372 121.223 -0.039 0.000 2.409 38 L HA 0.924 5.251 4.340 -0.021 0.000 0.262 38 L C -0.628 176.191 176.870 -0.085 0.000 0.992 38 L CA -0.867 53.932 54.840 -0.067 0.000 0.817 38 L CB 2.216 44.223 42.059 -0.086 0.000 1.350 38 L HN 0.983 nan 8.230 nan 0.000 0.411 39 A N 1.409 124.163 122.820 -0.109 0.000 2.594 39 A HA 0.771 5.078 4.320 -0.021 0.000 0.296 39 A C -0.978 176.492 177.584 -0.189 0.000 1.061 39 A CA -0.020 51.938 52.037 -0.131 0.000 0.689 39 A CB 1.958 20.910 19.000 -0.081 0.000 1.280 39 A HN 0.701 nan 8.150 nan 0.000 0.406 40 T N -1.183 113.208 114.554 -0.271 0.000 2.900 40 T HA 0.923 5.260 4.350 -0.021 0.000 0.303 40 T C -0.155 174.412 174.700 -0.222 0.000 1.142 40 T CA -0.164 61.697 62.100 -0.399 0.000 1.007 40 T CB 1.751 69.900 68.868 -1.199 0.000 1.156 40 T HN 2.307 nan 8.240 nan 0.000 0.490 41 G N 0.354 109.146 108.800 -0.014 0.000 2.646 41 G HA2 0.745 4.692 3.960 -0.021 0.000 0.291 41 G HA3 0.745 4.692 3.960 -0.021 0.000 0.291 41 G C -0.895 174.110 174.900 0.176 0.000 1.445 41 G CA -0.248 44.894 45.100 0.069 0.000 0.814 41 G HN 1.452 nan 8.290 nan 0.000 0.495 42 T N -1.177 113.459 114.554 0.136 0.000 2.868 42 T HA 0.807 5.144 4.350 -0.021 0.000 0.306 42 T C -3.035 171.718 174.700 0.089 0.000 1.224 42 T CA -1.370 60.799 62.100 0.114 0.000 1.012 42 T CB 2.196 71.154 68.868 0.150 0.000 1.221 42 T HN 0.535 nan 8.240 nan 0.000 0.499 43 P HA 0.249 nan 4.420 nan 0.000 0.270 43 P C 1.114 178.454 177.300 0.067 0.000 1.227 43 P CA -0.173 62.957 63.100 0.049 0.000 0.788 43 P CB 0.345 32.055 31.700 0.017 0.000 0.926 44 R N 2.040 122.573 120.500 0.055 0.000 2.075 44 R HA -0.092 4.235 4.340 -0.021 0.000 0.232 44 R C 1.685 178.018 176.300 0.055 0.000 1.126 44 R CA 1.305 57.441 56.100 0.058 0.000 0.963 44 R CB -1.179 29.149 30.300 0.046 0.000 0.858 44 R HN 0.552 nan 8.270 nan 0.000 0.435 45 R N 0.936 121.460 120.500 0.039 0.000 2.504 45 R HA 0.133 4.460 4.340 -0.021 0.000 0.291 45 R C -1.014 175.314 176.300 0.047 0.000 0.974 45 R CA 0.219 56.340 56.100 0.034 0.000 1.077 45 R CB 0.248 30.557 30.300 0.015 0.000 0.926 45 R HN 0.261 nan 8.270 nan 0.000 0.407 46 V N 5.906 125.845 119.914 0.043 0.000 2.398 46 V HA 0.258 4.366 4.120 -0.021 0.000 0.286 46 V C -0.297 175.820 176.094 0.039 0.000 1.026 46 V CA -0.629 61.697 62.300 0.044 0.000 0.868 46 V CB 1.871 33.713 31.823 0.032 0.000 0.982 46 V HN 0.498 nan 8.190 nan 0.000 0.443 47 V N 5.107 125.050 119.914 0.048 0.000 2.326 47 V HA 0.327 4.434 4.120 -0.021 0.000 0.281 47 V C 0.300 176.427 176.094 0.054 0.000 1.015 47 V CA -0.771 61.563 62.300 0.057 0.000 0.823 47 V CB 1.385 33.260 31.823 0.085 0.000 1.009 47 V HN 0.899 nan 8.190 nan 0.000 0.436 48 N N 3.747 122.471 118.700 0.041 0.000 2.452 48 N HA 0.001 4.728 4.740 -0.021 0.000 0.266 48 N C 1.108 176.656 175.510 0.064 0.000 1.175 48 N CA 0.043 53.115 53.050 0.036 0.000 0.945 48 N CB 1.566 40.065 38.487 0.020 0.000 1.063 48 N HN 0.703 nan 8.380 nan 0.000 0.472 49 Q N 3.107 122.956 119.800 0.081 0.000 2.118 49 Q HA -0.198 4.129 4.340 -0.021 0.000 0.211 49 Q C 1.403 177.491 176.000 0.147 0.000 0.998 49 Q CA 2.279 58.169 55.803 0.145 0.000 0.872 49 Q CB -0.306 28.504 28.738 0.120 0.000 0.925 49 Q HN 0.717 nan 8.270 nan 0.000 0.414 50 S N 0.382 116.129 115.700 0.079 0.000 2.356 50 S HA -0.154 4.303 4.470 -0.021 0.000 0.223 50 S C 1.449 176.050 174.600 0.003 0.000 1.032 50 S CA 1.272 59.497 58.200 0.042 0.000 1.005 50 S CB -0.443 62.770 63.200 0.022 0.000 0.867 50 S HN 0.494 nan 8.310 nan 0.000 0.449 51 D N 1.674 122.079 120.400 0.008 0.000 2.097 51 D HA -0.050 4.577 4.640 -0.021 0.000 0.195 51 D C 2.230 178.510 176.300 -0.033 0.000 0.989 51 D CA 1.247 55.239 54.000 -0.013 0.000 0.827 51 D CB -0.480 40.321 40.800 0.000 0.000 0.966 51 D HN 0.374 nan 8.370 nan 0.000 0.456 52 A N 1.525 124.353 122.820 0.013 0.000 1.892 52 A HA -0.186 4.121 4.320 -0.021 0.000 0.218 52 A C 2.390 179.861 177.584 -0.189 0.000 1.188 52 A CA 2.793 54.844 52.037 0.023 0.000 0.631 52 A CB -0.892 18.238 19.000 0.218 0.000 0.822 52 A HN 0.264 nan 8.150 nan 0.000 0.447 53 A N -0.058 122.574 122.820 -0.313 0.000 1.865 53 A HA -0.245 4.062 4.320 -0.021 0.000 0.217 53 A C 1.827 179.175 177.584 -0.393 0.000 1.191 53 A CA 2.046 53.665 52.037 -0.696 0.000 0.623 53 A CB -0.756 18.018 19.000 -0.377 0.000 0.826 53 A HN 0.514 nan 8.150 nan 0.000 0.444 54 D N -0.602 119.672 120.400 -0.211 0.000 2.104 54 D HA -0.142 4.486 4.640 -0.021 0.000 0.194 54 D C 2.170 178.375 176.300 -0.158 0.000 0.994 54 D CA 1.467 55.378 54.000 -0.149 0.000 0.830 54 D CB -0.350 40.395 40.800 -0.091 0.000 0.959 54 D HN 0.316 nan 8.370 nan 0.000 0.452 55 R N 0.403 120.810 120.500 -0.155 0.000 2.083 55 R HA -0.091 4.236 4.340 -0.021 0.000 0.237 55 R C 2.481 178.645 176.300 -0.226 0.000 1.137 55 R CA 0.629 56.634 56.100 -0.158 0.000 0.951 55 R CB -0.832 29.389 30.300 -0.132 0.000 0.851 55 R HN 0.084 nan 8.270 nan 0.000 0.434 56 V N 0.578 120.314 119.914 -0.296 0.000 2.358 56 V HA -0.190 3.917 4.120 -0.021 0.000 0.246 56 V C 2.231 178.183 176.094 -0.238 0.000 1.047 56 V CA 1.766 63.856 62.300 -0.350 0.000 1.035 56 V CB -0.830 30.801 31.823 -0.321 0.000 0.658 56 V HN 0.450 nan 8.190 nan 0.000 0.452 57 A N -0.426 122.260 122.820 -0.223 0.000 2.084 57 A HA -0.257 4.050 4.320 -0.021 0.000 0.221 57 A C 2.021 179.540 177.584 -0.109 0.000 1.161 57 A CA 1.789 53.737 52.037 -0.148 0.000 0.653 57 A CB -0.470 18.446 19.000 -0.140 0.000 0.802 57 A HN 0.662 nan 8.150 nan 0.000 0.457 58 E N -0.690 119.436 120.200 -0.122 0.000 2.502 58 E HA 0.182 4.519 4.350 -0.021 0.000 0.194 58 E C 0.049 176.597 176.600 -0.087 0.000 1.062 58 E CA -0.359 55.985 56.400 -0.092 0.000 0.867 58 E CB -0.036 29.611 29.700 -0.089 0.000 0.888 58 E HN 0.607 nan 8.360 nan 0.000 0.510 65 Q N -0.036 119.765 119.800 0.002 0.000 2.394 65 Q HA 0.712 5.039 4.340 -0.021 0.000 0.259 65 Q C 0.326 176.328 176.000 0.003 0.000 1.021 65 Q CA 0.351 56.155 55.803 0.002 0.000 0.805 65 Q CB 0.745 29.485 28.738 0.004 0.000 1.226 65 Q HN 1.597 nan 8.270 nan 0.000 0.476 66 R N 1.067 121.564 120.500 -0.004 0.000 2.515 66 R HA 0.196 4.523 4.340 -0.021 0.000 0.294 66 R C 0.818 177.114 176.300 -0.007 0.000 1.021 66 R CA 0.396 56.492 56.100 -0.008 0.000 1.081 66 R CB -0.205 30.081 30.300 -0.023 0.000 1.263 66 R HN 0.725 nan 8.270 nan 0.000 0.557 67 E N 0.795 120.996 120.200 0.001 0.000 2.274 67 E HA -0.086 4.251 4.350 -0.021 0.000 0.194 67 E C 1.573 178.183 176.600 0.018 0.000 0.996 67 E CA 0.628 57.030 56.400 0.004 0.000 0.840 67 E CB -0.035 29.668 29.700 0.005 0.000 0.772 67 E HN 0.635 nan 8.360 nan 0.000 0.491 68 R N 0.514 121.029 120.500 0.026 0.000 2.096 68 R HA -0.144 4.183 4.340 -0.021 0.000 0.240 68 R C 2.342 178.684 176.300 0.070 0.000 1.139 68 R CA 1.310 57.437 56.100 0.045 0.000 0.952 68 R CB -0.404 29.926 30.300 0.049 0.000 0.854 68 R HN 0.138 nan 8.270 nan 0.000 0.436 69 I N 0.795 121.400 120.570 0.059 0.000 2.053 69 I HA -0.217 3.940 4.170 -0.021 0.000 0.236 69 I C -0.628 175.541 176.117 0.087 0.000 1.038 69 I CA 1.809 63.151 61.300 0.070 0.000 1.304 69 I CB -2.362 35.605 38.000 -0.055 0.000 1.023 69 I HN 0.030 nan 8.210 nan 0.000 0.395 70 P HA -0.197 nan 4.420 nan 0.000 0.216 70 P C 1.894 179.251 177.300 0.096 0.000 1.157 70 P CA 1.776 64.895 63.100 0.030 0.000 0.880 70 P CB -0.188 31.512 31.700 0.001 0.000 0.791 71 R N -0.235 120.310 120.500 0.075 0.000 2.132 71 R HA -0.186 4.141 4.340 -0.021 0.000 0.233 71 R C 2.217 178.571 176.300 0.090 0.000 1.125 71 R CA 2.406 58.546 56.100 0.067 0.000 0.914 71 R CB -1.375 28.954 30.300 0.048 0.000 0.845 71 R HN 0.080 nan 8.270 nan 0.000 0.431 72 V N -0.019 119.965 119.914 0.117 0.000 2.332 72 V HA -0.268 3.839 4.120 -0.021 0.000 0.248 72 V C 1.792 177.937 176.094 0.084 0.000 1.055 72 V CA 1.928 64.281 62.300 0.089 0.000 1.038 72 V CB -0.655 31.223 31.823 0.091 0.000 0.651 72 V HN 0.431 nan 8.190 nan 0.000 0.450 73 Y N 1.973 122.282 120.300 0.016 0.000 2.145 73 Y HA -0.225 4.313 4.550 -0.021 0.000 0.286 73 Y C 2.886 178.791 175.900 0.008 0.000 1.145 73 Y CA 2.388 60.499 58.100 0.017 0.000 1.148 73 Y CB -0.752 37.724 38.460 0.027 0.000 0.981 73 Y HN 0.526 nan 8.280 nan 0.000 0.507 74 Q N -0.281 119.611 119.800 0.154 0.000 2.439 74 Q HA -0.107 4.220 4.340 -0.021 0.000 0.211 74 Q C 1.936 177.958 176.000 0.036 0.000 0.978 74 Q CA 1.600 57.450 55.803 0.078 0.000 0.897 74 Q CB -0.566 28.204 28.738 0.054 0.000 0.956 74 Q HN 0.502 nan 8.270 nan 0.000 0.483 75 K N 1.433 121.848 120.400 0.025 0.000 2.356 75 K HA 0.075 4.382 4.320 -0.021 0.000 0.195 75 K C 1.969 178.564 176.600 -0.009 0.000 1.037 75 K CA 0.838 57.127 56.287 0.003 0.000 1.014 75 K CB -0.301 32.199 32.500 -0.002 0.000 0.815 75 K HN 0.479 nan 8.250 nan 0.000 0.507 76 S N 0.507 116.185 115.700 -0.037 0.000 2.400 76 S HA -0.203 4.255 4.470 -0.021 0.000 0.232 76 S C 1.119 175.721 174.600 0.003 0.000 1.025 76 S CA 0.955 59.116 58.200 -0.065 0.000 0.993 76 S CB -0.400 62.707 63.200 -0.154 0.000 0.808 76 S HN 0.610 nan 8.310 nan 0.000 0.478 77 R N 0.037 120.551 120.500 0.024 0.000 3.532 77 R HA -0.088 4.239 4.340 -0.021 0.000 0.284 77 R C -0.975 175.363 176.300 0.063 0.000 1.140 77 R CA 0.996 57.130 56.100 0.057 0.000 0.768 77 R CB -2.515 27.875 30.300 0.151 0.000 1.252 77 R HN 0.561 nan 8.270 nan 0.000 0.454 78 I N -0.927 119.657 120.570 0.023 0.000 2.509 78 I HA 0.192 4.349 4.170 -0.021 0.000 0.293 78 I C 1.286 177.411 176.117 0.014 0.000 1.020 78 I CA -0.525 60.783 61.300 0.013 0.000 1.088 78 I CB 2.167 40.158 38.000 -0.015 0.000 1.267 78 I HN -0.064 nan 8.210 nan 0.000 0.430 79 T N 1.815 116.368 114.554 -0.002 0.000 3.042 79 T HA 0.104 4.442 4.350 -0.021 0.000 0.245 79 T C 0.424 175.119 174.700 -0.008 0.000 1.029 79 T CA 0.574 62.670 62.100 -0.005 0.000 1.120 79 T CB 0.344 69.197 68.868 -0.025 0.000 0.917 79 T HN 0.793 nan 8.240 nan 0.000 0.467 80 T N 0.224 114.755 114.554 -0.038 0.000 2.868 80 T HA 0.772 5.109 4.350 -0.021 0.000 0.306 80 T C -1.354 173.329 174.700 -0.029 0.000 1.224 80 T CA -1.087 60.992 62.100 -0.036 0.000 1.012 80 T CB 2.769 71.588 68.868 -0.081 0.000 1.221 80 T HN 0.040 nan 8.240 nan 0.000 0.499 81 R N 0.246 120.762 120.500 0.028 0.000 2.707 81 R HA 0.629 4.956 4.340 -0.021 0.000 0.272 81 R C -0.979 175.384 176.300 0.105 0.000 1.011 81 R CA -1.154 54.995 56.100 0.083 0.000 0.893 81 R CB 1.856 32.215 30.300 0.099 0.000 1.233 81 R HN 0.429 nan 8.270 nan 0.000 0.464 82 R N 1.896 122.486 120.500 0.149 0.000 2.428 82 R HA 0.504 4.831 4.340 -0.021 0.000 0.294 82 R C -0.446 175.906 176.300 0.087 0.000 1.000 82 R CA -0.357 55.818 56.100 0.125 0.000 0.960 82 R CB 1.197 31.599 30.300 0.169 0.000 1.076 82 R HN 0.580 nan 8.270 nan 0.000 0.475 83 M N 1.313 120.943 119.600 0.050 0.000 2.213 83 M HA 0.307 4.774 4.480 -0.021 0.000 0.286 83 M C 0.768 177.031 176.300 -0.061 0.000 1.008 83 M CA -0.569 54.736 55.300 0.008 0.000 0.937 83 M CB 2.364 34.973 32.600 0.015 0.000 1.600 83 M HN 0.734 nan 8.290 nan 0.000 0.450 84 A N 2.981 125.731 122.820 -0.116 0.000 1.940 84 A HA 0.063 4.370 4.320 -0.021 0.000 0.219 84 A C 0.774 178.106 177.584 -0.420 0.000 1.176 84 A CA 1.390 53.276 52.037 -0.251 0.000 0.631 84 A CB 0.125 18.939 19.000 -0.310 0.000 0.814 84 A HN 0.551 nan 8.150 nan 0.000 0.446 85 V N 0.107 119.802 119.914 -0.365 0.000 2.823 85 V HA 0.333 4.440 4.120 -0.021 0.000 0.312 85 V C -1.234 174.684 176.094 -0.292 0.000 1.072 85 V CA -0.772 61.301 62.300 -0.378 0.000 0.937 85 V CB 1.955 33.486 31.823 -0.487 0.000 1.013 85 V HN 0.382 nan 8.190 nan 0.000 0.430 86 D N 5.822 126.075 120.400 -0.246 0.000 2.479 86 D HA 0.270 4.897 4.640 -0.021 0.000 0.218 86 D C -1.187 174.975 176.300 -0.231 0.000 1.131 86 D CA -2.016 51.894 54.000 -0.150 0.000 0.916 86 D CB 1.590 42.359 40.800 -0.050 0.000 1.022 86 D HN 0.228 nan 8.370 nan 0.000 0.515 87 P HA -0.199 nan 4.420 nan 0.000 0.215 87 P C 1.471 178.864 177.300 0.154 0.000 1.163 87 P CA 0.966 63.970 63.100 -0.160 0.000 0.894 87 P CB 0.329 32.173 31.700 0.239 0.000 0.791 88 L N -0.560 120.717 121.223 0.089 0.000 2.675 88 L HA 0.082 4.409 4.340 -0.021 0.000 0.239 88 L C 1.376 178.281 176.870 0.057 0.000 1.151 88 L CA -0.139 54.717 54.840 0.026 0.000 0.905 88 L CB -1.047 40.943 42.059 -0.115 0.000 1.057 88 L HN 0.068 nan 8.230 nan 0.000 0.435 89 D N 0.608 121.066 120.400 0.097 0.000 2.400 89 D HA 0.001 4.628 4.640 -0.021 0.000 0.238 89 D C 1.154 177.530 176.300 0.127 0.000 1.157 89 D CA 0.645 54.704 54.000 0.098 0.000 0.889 89 D CB 1.678 42.543 40.800 0.109 0.000 1.199 89 D HN 0.101 nan 8.370 nan 0.000 0.436 90 A N 4.304 127.177 122.820 0.088 0.000 1.917 90 A HA -0.271 4.036 4.320 -0.021 0.000 0.219 90 A C 2.007 179.652 177.584 0.103 0.000 1.182 90 A CA 2.543 54.627 52.037 0.078 0.000 0.633 90 A CB -0.473 18.558 19.000 0.052 0.000 0.819 90 A HN 0.795 nan 8.150 nan 0.000 0.448 91 K N -1.883 118.588 120.400 0.119 0.000 1.973 91 K HA -0.056 4.251 4.320 -0.021 0.000 0.210 91 K C 1.871 178.573 176.600 0.169 0.000 1.045 91 K CA 1.590 57.947 56.287 0.117 0.000 0.937 91 K CB -0.736 31.827 32.500 0.105 0.000 0.721 91 K HN 0.230 nan 8.250 nan 0.000 0.438 92 F N 2.912 122.916 119.950 0.091 0.000 2.202 92 F HA -0.241 4.273 4.527 -0.021 0.000 0.301 92 F C 2.170 178.096 175.800 0.209 0.000 1.082 92 F CA 1.746 59.848 58.000 0.170 0.000 1.313 92 F CB -0.182 38.906 39.000 0.147 0.000 1.024 92 F HN 0.251 nan 8.300 nan 0.000 0.495 93 D N -0.147 120.453 120.400 0.334 0.000 2.190 93 D HA -0.159 4.468 4.640 -0.021 0.000 0.200 93 D C 2.159 178.540 176.300 0.134 0.000 0.992 93 D CA 1.425 55.558 54.000 0.222 0.000 0.854 93 D CB 0.065 40.945 40.800 0.133 0.000 0.936 93 D HN 0.238 nan 8.370 nan 0.000 0.462 94 V N 0.420 120.400 119.914 0.110 0.000 2.379 94 V HA -0.147 3.960 4.120 -0.021 0.000 0.243 94 V C 2.259 178.382 176.094 0.048 0.000 1.035 94 V CA 1.169 63.511 62.300 0.069 0.000 1.035 94 V CB -0.785 31.077 31.823 0.065 0.000 0.673 94 V HN 0.137 nan 8.190 nan 0.000 0.457 95 F N 1.921 121.790 119.950 -0.136 0.000 2.126 95 F HA -0.226 4.288 4.527 -0.022 0.000 0.299 95 F C 2.613 178.269 175.800 -0.241 0.000 1.096 95 F CA 2.258 60.113 58.000 -0.241 0.000 1.255 95 F CB -0.355 38.372 39.000 -0.456 0.000 0.997 95 F HN -0.017 nan 8.300 nan 0.000 0.479 96 R N 0.606 120.979 120.500 -0.212 0.000 2.159 96 R HA -0.136 4.191 4.340 -0.021 0.000 0.237 96 R C 1.739 177.977 176.300 -0.103 0.000 1.131 96 R CA 1.560 57.597 56.100 -0.106 0.000 0.982 96 R CB -0.272 30.208 30.300 0.300 0.000 0.868 96 R HN 0.315 nan 8.270 nan 0.000 0.453 97 R N 0.132 120.586 120.500 -0.076 0.000 2.359 97 R HA 0.148 4.475 4.340 -0.021 0.000 0.231 97 R C -0.200 176.060 176.300 -0.066 0.000 0.913 97 R CA -0.011 56.065 56.100 -0.040 0.000 1.075 97 R CB 0.512 30.816 30.300 0.007 0.000 1.087 97 R HN 0.318 nan 8.270 nan 0.000 0.515 98 E N 1.424 121.534 120.200 -0.150 0.000 2.250 98 E HA 0.290 4.627 4.350 -0.021 0.000 0.265 98 E C -2.326 174.222 176.600 -0.087 0.000 1.033 98 E CA -2.066 54.268 56.400 -0.109 0.000 0.888 98 E CB 1.254 30.875 29.700 -0.130 0.000 1.151 98 E HN -0.064 nan 8.360 nan 0.000 0.412 99 P HA 0.197 nan 4.420 nan 0.000 0.283 99 P C -0.585 176.805 177.300 0.149 0.000 1.271 99 P CA -0.111 63.113 63.100 0.207 0.000 0.841 99 P CB 1.247 33.011 31.700 0.106 0.000 1.122 100 A N 0.567 123.574 122.820 0.311 0.000 2.847 100 A HA -0.176 4.131 4.320 -0.021 0.000 0.263 100 A C 1.084 178.698 177.584 0.051 0.000 1.391 100 A CA 1.685 53.806 52.037 0.141 0.000 0.866 100 A CB -3.040 16.004 19.000 0.073 0.000 1.057 100 A HN 0.725 nan 8.150 nan 0.000 0.673 101 T N -2.530 111.997 114.554 -0.044 0.000 3.169 101 T HA 0.268 4.606 4.350 -0.021 0.000 0.250 101 T C 1.558 176.278 174.700 0.032 0.000 1.111 101 T CA 0.480 62.537 62.100 -0.072 0.000 1.010 101 T CB -0.109 68.454 68.868 -0.508 0.000 0.984 101 T HN 0.594 nan 8.240 nan 0.000 0.537 102 I N 1.811 122.391 120.570 0.017 0.000 2.194 102 I HA -0.162 3.995 4.170 -0.021 0.000 0.246 102 I C 2.491 178.648 176.117 0.067 0.000 1.093 102 I CA 1.484 62.800 61.300 0.027 0.000 1.355 102 I CB -0.524 37.485 38.000 0.015 0.000 1.046 102 I HN 0.231 nan 8.210 nan 0.000 0.413 103 R N 1.308 121.863 120.500 0.091 0.000 2.115 103 R HA -0.140 4.187 4.340 -0.021 0.000 0.230 103 R C 1.785 178.207 176.300 0.203 0.000 1.111 103 R CA 1.598 57.760 56.100 0.104 0.000 0.976 103 R CB -0.445 29.928 30.300 0.122 0.000 0.870 103 R HN 0.384 nan 8.270 nan 0.000 0.445 104 D N -0.503 120.054 120.400 0.262 0.000 2.194 104 D HA -0.052 4.575 4.640 -0.021 0.000 0.204 104 D C 1.768 178.259 176.300 0.318 0.000 0.964 104 D CA 0.794 54.988 54.000 0.324 0.000 0.846 104 D CB -0.021 40.985 40.800 0.344 0.000 0.962 104 D HN 0.242 nan 8.370 nan 0.000 0.490 105 R N 0.031 120.717 120.500 0.311 0.000 2.092 105 R HA 0.029 4.356 4.340 -0.021 0.000 0.231 105 R C 2.223 178.660 176.300 0.228 0.000 1.119 105 R CA 0.749 57.024 56.100 0.292 0.000 0.970 105 R CB -0.020 30.408 30.300 0.215 0.000 0.864 105 R HN 0.128 nan 8.270 nan 0.000 0.440 106 M N -0.279 119.400 119.600 0.132 0.000 2.229 106 M HA -0.104 4.363 4.480 -0.021 0.000 0.264 106 M C 1.839 178.239 176.300 0.166 0.000 1.063 106 M CA 1.579 56.928 55.300 0.081 0.000 1.114 106 M CB -0.815 31.748 32.600 -0.060 0.000 1.387 106 M HN 0.196 nan 8.290 nan 0.000 0.420 107 H N 0.106 119.292 119.070 0.193 0.000 2.333 107 H HA 0.037 4.580 4.556 -0.021 0.000 0.302 107 H C 2.309 177.774 175.328 0.229 0.000 1.075 107 H CA 1.165 57.322 56.048 0.182 0.000 1.348 107 H CB -0.368 29.456 29.762 0.103 0.000 1.393 107 H HN 0.292 nan 8.280 nan 0.000 0.509 108 L N 0.186 121.615 121.223 0.343 0.000 2.081 108 L HA -0.234 4.093 4.340 -0.021 0.000 0.212 108 L C 2.483 179.563 176.870 0.349 0.000 1.080 108 L CA 1.080 56.106 54.840 0.310 0.000 0.754 108 L CB -0.354 41.895 42.059 0.317 0.000 0.893 108 L HN 0.127 nan 8.230 nan 0.000 0.433 109 F N -0.435 119.637 119.950 0.204 0.000 2.051 109 F HA -0.330 4.183 4.527 -0.022 0.000 0.296 109 F C 2.476 178.376 175.800 0.167 0.000 1.122 109 F CA 1.918 60.011 58.000 0.155 0.000 1.201 109 F CB -0.831 38.216 39.000 0.078 0.000 0.978 109 F HN 0.062 nan 8.300 nan 0.000 0.472 110 Y N 1.283 121.659 120.300 0.126 0.000 2.151 110 Y HA -0.304 4.233 4.550 -0.022 0.000 0.284 110 Y C 2.575 178.423 175.900 -0.087 0.000 1.166 110 Y CA 2.388 60.494 58.100 0.010 0.000 1.163 110 Y CB -0.789 37.749 38.460 0.129 0.000 0.974 110 Y HN 0.389 nan 8.280 nan 0.000 0.511 111 E N -1.165 119.055 120.200 0.034 0.000 2.058 111 E HA -0.270 4.067 4.350 -0.021 0.000 0.194 111 E C 2.001 178.392 176.600 -0.349 0.000 0.997 111 E CA 1.648 57.955 56.400 -0.154 0.000 0.801 111 E CB -0.283 29.340 29.700 -0.129 0.000 0.746 111 E HN 0.648 nan 8.360 nan 0.000 0.450 112 H N -1.060 117.907 119.070 -0.173 0.000 2.482 112 H HA 0.090 4.633 4.556 -0.022 0.000 0.286 112 H C 1.910 177.068 175.328 -0.283 0.000 1.017 112 H CA 0.932 56.868 56.048 -0.188 0.000 1.322 112 H CB 0.170 29.852 29.762 -0.133 0.000 1.426 112 H HN 0.257 nan 8.280 nan 0.000 0.546 113 A N 0.886 123.483 122.820 -0.372 0.000 1.873 113 A HA -0.084 4.223 4.320 -0.021 0.000 0.215 113 A C 2.739 180.131 177.584 -0.320 0.000 1.186 113 A CA 1.180 52.946 52.037 -0.452 0.000 0.616 113 A CB -0.821 17.653 19.000 -0.877 0.000 0.823 113 A HN 0.152 nan 8.150 nan 0.000 0.442 114 V N 0.785 120.456 119.914 -0.404 0.000 2.231 114 V HA -0.232 3.875 4.120 -0.021 0.000 0.250 114 V C 0.050 176.023 176.094 -0.201 0.000 1.058 114 V CA 2.798 64.894 62.300 -0.340 0.000 1.022 114 V CB -1.797 29.727 31.823 -0.499 0.000 0.640 114 V HN 0.383 nan 8.190 nan 0.000 0.445 115 P HA -0.181 nan 4.420 nan 0.000 0.213 115 P C 1.922 179.176 177.300 -0.077 0.000 1.170 115 P CA 1.379 64.414 63.100 -0.108 0.000 0.902 115 P CB -0.150 31.494 31.700 -0.093 0.000 0.789 116 L N -0.292 120.886 121.223 -0.075 0.000 1.989 116 L HA -0.148 4.179 4.340 -0.021 0.000 0.211 116 L C 2.278 179.122 176.870 -0.044 0.000 1.071 116 L CA 2.313 57.126 54.840 -0.046 0.000 0.749 116 L CB -1.715 40.320 42.059 -0.040 0.000 0.890 116 L HN -0.102 nan 8.230 nan 0.000 0.431 117 A N -1.298 121.482 122.820 -0.066 0.000 1.908 117 A HA -0.160 4.147 4.320 -0.021 0.000 0.218 117 A C 2.260 179.822 177.584 -0.037 0.000 1.181 117 A CA 2.109 54.119 52.037 -0.045 0.000 0.627 117 A CB -1.107 17.860 19.000 -0.055 0.000 0.818 117 A HN 0.339 nan 8.150 nan 0.000 0.445 118 V N 0.430 120.313 119.914 -0.051 0.000 2.358 118 V HA -0.234 3.873 4.120 -0.021 0.000 0.246 118 V C 2.361 178.438 176.094 -0.029 0.000 1.047 118 V CA 2.399 64.675 62.300 -0.039 0.000 1.035 118 V CB -0.811 30.983 31.823 -0.048 0.000 0.658 118 V HN 0.712 nan 8.190 nan 0.000 0.452 119 D N 0.210 120.592 120.400 -0.030 0.000 2.117 119 D HA -0.149 4.478 4.640 -0.021 0.000 0.197 119 D C 1.985 178.273 176.300 -0.020 0.000 0.987 119 D CA 1.523 55.510 54.000 -0.022 0.000 0.829 119 D CB -0.083 40.705 40.800 -0.019 0.000 0.961 119 D HN 0.218 nan 8.370 nan 0.000 0.460 120 V N -0.003 119.900 119.914 -0.020 0.000 2.358 120 V HA -0.187 3.921 4.120 -0.021 0.000 0.246 120 V C 2.605 178.686 176.094 -0.021 0.000 1.047 120 V CA 1.734 64.020 62.300 -0.023 0.000 1.035 120 V CB -0.697 31.116 31.823 -0.016 0.000 0.658 120 V HN 0.185 nan 8.190 nan 0.000 0.452 121 S N -0.328 115.363 115.700 -0.015 0.000 2.370 121 S HA -0.254 4.204 4.470 -0.021 0.000 0.226 121 S C 1.994 176.590 174.600 -0.007 0.000 1.033 121 S CA 1.722 59.917 58.200 -0.008 0.000 1.011 121 S CB -0.285 62.911 63.200 -0.005 0.000 0.852 121 S HN 0.601 nan 8.310 nan 0.000 0.457 122 K N 0.883 121.277 120.400 -0.011 0.000 2.002 122 K HA -0.027 4.280 4.320 -0.021 0.000 0.209 122 K C 2.437 179.029 176.600 -0.014 0.000 1.048 122 K CA 1.074 57.355 56.287 -0.010 0.000 0.930 122 K CB -0.199 32.293 32.500 -0.012 0.000 0.714 122 K HN 0.233 nan 8.250 nan 0.000 0.438 123 R N 0.542 121.030 120.500 -0.021 0.000 2.103 123 R HA -0.162 4.165 4.340 -0.021 0.000 0.242 123 R C 2.412 178.695 176.300 -0.029 0.000 1.142 123 R CA 1.456 57.539 56.100 -0.028 0.000 0.960 123 R CB -0.524 29.753 30.300 -0.038 0.000 0.858 123 R HN 0.223 nan 8.270 nan 0.000 0.439 124 A N 0.969 123.774 122.820 -0.025 0.000 1.940 124 A HA -0.121 4.187 4.320 -0.021 0.000 0.219 124 A C 2.113 179.695 177.584 -0.002 0.000 1.176 124 A CA 1.238 53.264 52.037 -0.018 0.000 0.631 124 A CB -0.350 18.643 19.000 -0.012 0.000 0.814 124 A HN 0.206 nan 8.150 nan 0.000 0.446 125 L N -1.422 119.804 121.223 0.004 0.000 2.307 125 L HA 0.031 4.358 4.340 -0.021 0.000 0.211 125 L C 2.958 179.820 176.870 -0.014 0.000 1.099 125 L CA 0.515 55.364 54.840 0.015 0.000 0.816 125 L CB -0.447 41.630 42.059 0.030 0.000 0.952 125 L HN 0.408 nan 8.230 nan 0.000 0.455 126 A N 0.966 123.774 122.820 -0.021 0.000 1.896 126 A HA -0.261 4.046 4.320 -0.021 0.000 0.220 126 A C 2.369 179.923 177.584 -0.049 0.000 1.206 126 A CA 2.286 54.304 52.037 -0.031 0.000 0.647 126 A CB -1.419 17.564 19.000 -0.028 0.000 0.828 126 A HN 0.439 nan 8.150 nan 0.000 0.455 127 G N -0.497 108.272 108.800 -0.052 0.000 2.418 127 G HA2 0.069 4.016 3.960 -0.021 0.000 0.217 127 G HA3 0.069 4.016 3.960 -0.021 0.000 0.217 127 G C 0.709 175.538 174.900 -0.118 0.000 1.158 127 G CA 0.717 45.776 45.100 -0.069 0.000 0.771 127 G HN 0.344 nan 8.290 nan 0.000 0.545 128 L N 1.221 122.353 121.223 -0.152 0.000 2.452 128 L HA 0.228 4.556 4.340 -0.021 0.000 0.267 128 L C -1.110 175.551 176.870 -0.349 0.000 1.188 128 L CA -1.541 53.093 54.840 -0.343 0.000 0.821 128 L CB 0.557 42.373 42.059 -0.405 0.000 1.102 128 L HN 0.082 nan 8.230 nan 0.000 0.470 129 P HA 0.029 nan 4.420 nan 0.000 0.262 129 P C -0.368 176.821 177.300 -0.184 0.000 1.304 129 P CA -0.127 62.806 63.100 -0.279 0.000 0.859 129 P CB 0.261 31.825 31.700 -0.228 0.000 1.310 130 Y N 1.141 121.442 120.300 0.002 0.000 2.610 130 Y HA 0.209 4.746 4.550 -0.021 0.000 0.332 130 Y C 1.480 177.383 175.900 0.005 0.000 1.201 130 Y CA -0.305 57.799 58.100 0.006 0.000 1.465 130 Y CB -0.064 38.402 38.460 0.010 0.000 1.283 130 Y HN -0.150 nan 8.280 nan 0.000 0.563 131 R N 1.433 122.038 120.500 0.175 0.000 2.500 131 R HA 0.559 4.886 4.340 -0.021 0.000 0.277 131 R C 1.028 177.377 176.300 0.083 0.000 1.026 131 R CA 0.218 56.374 56.100 0.094 0.000 1.058 131 R CB 0.776 31.116 30.300 0.067 0.000 1.078 131 R HN 0.796 nan 8.270 nan 0.000 0.509 132 A N 3.149 126.002 122.820 0.055 0.000 2.042 132 A HA -0.249 4.058 4.320 -0.021 0.000 0.222 132 A C 1.870 179.473 177.584 0.031 0.000 1.167 132 A CA 2.317 54.378 52.037 0.040 0.000 0.649 132 A CB -0.965 18.050 19.000 0.025 0.000 0.809 132 A HN 0.787 nan 8.150 nan 0.000 0.457 133 A N -0.505 122.334 122.820 0.031 0.000 2.066 133 A HA -0.076 4.231 4.320 -0.021 0.000 0.218 133 A C 1.779 179.375 177.584 0.021 0.000 1.157 133 A CA 1.307 53.357 52.037 0.021 0.000 0.670 133 A CB -0.357 18.655 19.000 0.020 0.000 0.804 133 A HN 0.680 nan 8.150 nan 0.000 0.453 134 E N -0.582 119.637 120.200 0.030 0.000 2.371 134 E HA 0.082 4.420 4.350 -0.021 0.000 0.194 134 E C -0.323 176.274 176.600 -0.004 0.000 1.012 134 E CA 0.073 56.476 56.400 0.006 0.000 0.860 134 E CB 0.020 29.724 29.700 0.007 0.000 0.811 134 E HN 0.621 nan 8.360 nan 0.000 0.502 135 I N 1.393 121.973 120.570 0.018 0.000 2.281 135 I HA 0.103 4.261 4.170 -0.021 0.000 0.293 135 I C 1.186 177.313 176.117 0.017 0.000 1.085 135 I CA -0.237 61.075 61.300 0.021 0.000 1.257 135 I CB 1.265 39.279 38.000 0.023 0.000 1.430 135 I HN -0.004 nan 8.210 nan 0.000 0.489 136 G N 6.479 115.317 108.800 0.063 0.000 2.986 136 G HA2 0.229 4.176 3.960 -0.021 0.000 0.213 136 G HA3 0.229 4.176 3.960 -0.021 0.000 0.213 136 G C -0.016 174.702 174.900 -0.303 0.000 1.156 136 G CA 0.215 45.311 45.100 -0.007 0.000 0.763 136 G HN 0.396 nan 8.290 nan 0.000 0.547 137 L N 0.059 121.086 121.223 -0.328 0.000 2.445 137 L HA 0.805 5.132 4.340 -0.021 0.000 0.262 137 L C -1.990 174.768 176.870 -0.185 0.000 0.974 137 L CA -1.245 53.332 54.840 -0.439 0.000 0.822 137 L CB 2.506 44.060 42.059 -0.842 0.000 1.339 137 L HN -0.088 nan 8.230 nan 0.000 0.409 138 L N 5.398 126.534 121.223 -0.144 0.000 2.409 138 L HA 0.807 5.134 4.340 -0.021 0.000 0.272 138 L C -1.635 175.200 176.870 -0.058 0.000 0.980 138 L CA -0.463 54.335 54.840 -0.070 0.000 0.826 138 L CB 2.034 44.066 42.059 -0.046 0.000 1.268 138 L HN 0.382 nan 8.230 nan 0.000 0.407 139 V N 5.889 125.784 119.914 -0.032 0.000 2.448 139 V HA 0.558 4.665 4.120 -0.021 0.000 0.295 139 V C -0.764 175.334 176.094 0.006 0.000 1.025 139 V CA -0.642 61.648 62.300 -0.017 0.000 0.859 139 V CB 1.777 33.592 31.823 -0.013 0.000 0.988 139 V HN 0.662 nan 8.190 nan 0.000 0.431 140 L N 4.630 125.864 121.223 0.019 0.000 2.349 140 L HA 0.892 5.219 4.340 -0.021 0.000 0.278 140 L C -0.180 176.726 176.870 0.059 0.000 0.996 140 L CA -0.226 54.642 54.840 0.047 0.000 0.825 140 L CB 1.385 43.482 42.059 0.063 0.000 1.243 140 L HN 0.807 nan 8.230 nan 0.000 0.412 141 A N 3.643 126.504 122.820 0.069 0.000 2.342 141 A HA 0.938 5.245 4.320 -0.021 0.000 0.323 141 A C -0.638 177.014 177.584 0.114 0.000 1.125 141 A CA -0.286 51.797 52.037 0.077 0.000 0.785 141 A CB 1.431 20.459 19.000 0.047 0.000 1.221 141 A HN 0.751 nan 8.150 nan 0.000 0.463 142 T N 0.473 115.113 114.554 0.143 0.000 2.830 142 T HA 0.474 4.811 4.350 -0.021 0.000 0.322 142 T C 0.093 174.925 174.700 0.221 0.000 1.501 142 T CA -0.308 61.885 62.100 0.156 0.000 1.036 142 T CB 1.705 70.671 68.868 0.164 0.000 1.379 142 T HN 0.480 nan 8.240 nan 0.000 0.493 143 S N 0.178 115.959 115.700 0.135 0.000 2.893 143 S HA 0.137 4.594 4.470 -0.021 0.000 0.258 143 S C 1.294 175.877 174.600 -0.028 0.000 1.034 143 S CA 0.049 58.411 58.200 0.270 0.000 1.167 143 S CB 0.488 63.754 63.200 0.109 0.000 1.137 143 S HN 0.928 nan 8.310 nan 0.000 0.650 144 T N -1.328 113.058 114.554 -0.282 0.000 3.145 144 T HA 0.474 4.811 4.350 -0.021 0.000 0.281 144 T C 0.950 174.975 174.700 -1.125 0.000 1.003 144 T CA 0.270 62.080 62.100 -0.483 0.000 0.901 144 T CB 0.796 69.562 68.868 -0.170 0.000 1.112 144 T HN 0.230 nan 8.240 nan 0.000 0.535 145 G N 1.179 109.131 108.800 -1.413 0.000 3.345 145 G HA2 0.526 4.473 3.960 -0.021 0.000 0.202 145 G HA3 0.526 4.473 3.960 -0.021 0.000 0.202 145 G C -0.693 173.712 174.900 -0.825 0.000 1.740 145 G CA -0.759 43.328 45.100 -1.689 0.000 0.806 145 G HN 0.353 nan 8.290 nan 0.000 0.718 146 F N -0.925 118.843 119.950 -0.302 0.000 2.230 146 F HA -0.028 4.486 4.527 -0.022 0.000 0.506 146 F C -0.926 174.806 175.800 -0.113 0.000 1.263 146 F CA -1.232 56.661 58.000 -0.180 0.000 1.618 146 F CB -2.339 36.524 39.000 -0.229 0.000 2.557 146 F HN 0.345 nan 8.300 nan 0.000 0.733 147 I N -0.784 119.861 120.570 0.126 0.000 2.692 147 I HA 0.829 4.986 4.170 -0.021 0.000 0.293 147 I C 0.783 176.896 176.117 -0.007 0.000 1.200 147 I CA -0.612 60.697 61.300 0.014 0.000 1.036 147 I CB 1.053 39.052 38.000 -0.001 0.000 1.258 147 I HN 0.399 nan 8.210 nan 0.000 0.421 148 A N 5.005 127.791 122.820 -0.057 0.000 3.069 148 A HA -0.037 4.270 4.320 -0.021 0.000 0.201 148 A C -1.564 175.999 177.584 -0.034 0.000 0.834 148 A CA 1.408 53.415 52.037 -0.050 0.000 1.140 148 A CB -2.283 16.681 19.000 -0.060 0.000 0.712 148 A HN 0.686 nan 8.150 nan 0.000 0.519 149 P HA 0.438 nan 4.420 nan 0.000 0.276 149 P C 0.127 177.441 177.300 0.023 0.000 1.235 149 P CA 0.699 63.794 63.100 -0.007 0.000 0.772 149 P CB 1.217 32.909 31.700 -0.012 0.000 0.871 150 G N 0.718 109.598 108.800 0.134 0.000 3.135 150 G HA2 0.255 4.202 3.960 -0.021 0.000 0.159 150 G HA3 0.255 4.202 3.960 -0.021 0.000 0.159 150 G C 0.872 175.997 174.900 0.375 0.000 1.244 150 G CA -0.545 44.738 45.100 0.305 0.000 0.965 150 G HN 0.223 nan 8.290 nan 0.000 0.599 151 V N 2.077 122.174 119.914 0.305 0.000 2.469 151 V HA -0.154 3.953 4.120 -0.021 0.000 0.251 151 V C 2.743 178.894 176.094 0.094 0.000 1.064 151 V CA 2.511 64.887 62.300 0.128 0.000 1.066 151 V CB -0.721 31.160 31.823 0.097 0.000 0.667 151 V HN 0.831 nan 8.190 nan 0.000 0.461 152 D N 0.551 121.016 120.400 0.109 0.000 2.097 152 D HA -0.160 4.468 4.640 -0.021 0.000 0.195 152 D C 2.017 178.350 176.300 0.055 0.000 0.989 152 D CA 1.657 55.696 54.000 0.065 0.000 0.827 152 D CB -0.634 40.199 40.800 0.054 0.000 0.966 152 D HN 0.364 nan 8.370 nan 0.000 0.456 153 V N 1.474 121.434 119.914 0.077 0.000 2.453 153 V HA -0.113 3.994 4.120 -0.021 0.000 0.247 153 V C 2.937 179.071 176.094 0.067 0.000 1.048 153 V CA 1.520 63.859 62.300 0.065 0.000 1.049 153 V CB -0.809 31.058 31.823 0.072 0.000 0.672 153 V HN 0.383 nan 8.190 nan 0.000 0.457 154 A N 0.097 122.972 122.820 0.092 0.000 1.902 154 A HA -0.175 4.132 4.320 -0.021 0.000 0.217 154 A C 2.191 179.783 177.584 0.015 0.000 1.181 154 A CA 1.829 53.899 52.037 0.055 0.000 0.623 154 A CB -0.513 18.493 19.000 0.009 0.000 0.818 154 A HN 0.491 nan 8.150 nan 0.000 0.443 155 I N -0.503 120.073 120.570 0.011 0.000 2.179 155 I HA -0.238 3.919 4.170 -0.021 0.000 0.242 155 I C 2.391 178.511 176.117 0.005 0.000 1.088 155 I CA 1.282 62.582 61.300 0.001 0.000 1.357 155 I CB -0.383 37.619 38.000 0.003 0.000 1.051 155 I HN 0.168 nan 8.210 nan 0.000 0.409 156 V N 1.002 120.922 119.914 0.010 0.000 2.255 156 V HA -0.321 3.786 4.120 -0.021 0.000 0.247 156 V C 2.439 178.537 176.094 0.008 0.000 1.051 156 V CA 1.976 64.279 62.300 0.006 0.000 1.018 156 V CB -0.715 31.111 31.823 0.005 0.000 0.641 156 V HN 0.395 nan 8.190 nan 0.000 0.445 157 K N -0.394 120.014 120.400 0.013 0.000 1.985 157 K HA -0.219 4.088 4.320 -0.021 0.000 0.210 157 K C 2.248 178.852 176.600 0.007 0.000 1.047 157 K CA 1.671 57.965 56.287 0.012 0.000 0.932 157 K CB -0.312 32.200 32.500 0.020 0.000 0.716 157 K HN 0.275 nan 8.250 nan 0.000 0.439 158 E N 0.882 121.084 120.200 0.004 0.000 2.086 158 E HA -0.183 4.154 4.350 -0.021 0.000 0.200 158 E C 1.479 178.077 176.600 -0.003 0.000 1.012 158 E CA 1.297 57.695 56.400 -0.004 0.000 0.812 158 E CB -0.058 29.634 29.700 -0.014 0.000 0.743 158 E HN 0.065 nan 8.360 nan 0.000 0.453 159 L N -0.915 120.307 121.223 -0.001 0.000 2.591 159 L HA 0.260 4.587 4.340 -0.021 0.000 0.228 159 L C 1.102 177.975 176.870 0.005 0.000 1.133 159 L CA 0.846 55.687 54.840 0.001 0.000 0.880 159 L CB -0.201 41.860 42.059 0.003 0.000 1.033 159 L HN 0.265 nan 8.230 nan 0.000 0.450 160 G N 0.183 108.986 108.800 0.005 0.000 2.314 160 G HA2 -0.272 3.675 3.960 -0.021 0.000 0.292 160 G HA3 -0.272 3.675 3.960 -0.021 0.000 0.292 160 G C 0.375 175.279 174.900 0.007 0.000 1.059 160 G CA 0.348 45.451 45.100 0.006 0.000 0.982 160 G HN 0.288 nan 8.290 nan 0.000 0.505 161 L N -0.477 120.750 121.223 0.006 0.000 2.600 161 L HA 0.585 4.912 4.340 -0.021 0.000 0.221 161 L C 1.477 178.348 176.870 0.002 0.000 1.197 161 L CA -0.238 54.605 54.840 0.005 0.000 0.838 161 L CB 0.516 42.576 42.059 0.001 0.000 1.474 161 L HN 0.300 nan 8.230 nan 0.000 0.514 162 S N -0.596 115.102 115.700 -0.002 0.000 2.545 162 S HA 0.228 4.685 4.470 -0.021 0.000 0.275 162 S C -1.762 172.832 174.600 -0.010 0.000 1.299 162 S CA -1.302 56.895 58.200 -0.005 0.000 1.048 162 S CB 1.104 64.299 63.200 -0.008 0.000 0.938 162 S HN 0.274 nan 8.310 nan 0.000 0.496 163 P HA -0.039 nan 4.420 nan 0.000 0.225 163 P C 0.902 178.194 177.300 -0.014 0.000 1.148 163 P CA 0.768 63.863 63.100 -0.008 0.000 0.779 163 P CB 0.068 31.765 31.700 -0.005 0.000 0.780 164 S N -2.156 113.533 115.700 -0.018 0.000 2.556 164 S HA 0.115 4.572 4.470 -0.021 0.000 0.216 164 S C 0.732 175.309 174.600 -0.039 0.000 0.970 164 S CA -0.532 57.653 58.200 -0.025 0.000 0.912 164 S CB -0.862 62.325 63.200 -0.021 0.000 0.790 164 S HN 0.060 nan 8.310 nan 0.000 0.504 165 I N 2.654 123.199 120.570 -0.041 0.000 2.948 165 I HA 0.032 4.189 4.170 -0.021 0.000 0.290 165 I C -0.185 175.880 176.117 -0.086 0.000 1.226 165 I CA 0.227 61.488 61.300 -0.065 0.000 1.413 165 I CB 0.822 38.790 38.000 -0.054 0.000 1.352 165 I HN 0.180 nan 8.210 nan 0.000 0.597 166 S N 6.598 122.213 115.700 -0.142 0.000 2.554 166 S HA 0.544 5.001 4.470 -0.021 0.000 0.278 166 S C -0.567 173.947 174.600 -0.143 0.000 1.242 166 S CA -0.608 57.498 58.200 -0.156 0.000 1.051 166 S CB 1.051 64.106 63.200 -0.242 0.000 0.986 166 S HN 0.512 nan 8.310 nan 0.000 0.502 167 R N 1.169 121.610 120.500 -0.099 0.000 2.621 167 R HA 0.694 5.021 4.340 -0.021 0.000 0.284 167 R C -1.712 174.552 176.300 -0.060 0.000 0.998 167 R CA -0.728 55.328 56.100 -0.073 0.000 0.895 167 R CB 1.911 32.186 30.300 -0.043 0.000 1.195 167 R HN 0.373 nan 8.270 nan 0.000 0.450 168 V N 2.653 122.536 119.914 -0.051 0.000 2.577 168 V HA 0.389 4.496 4.120 -0.021 0.000 0.303 168 V C -0.603 175.479 176.094 -0.020 0.000 1.042 168 V CA -0.883 61.395 62.300 -0.037 0.000 0.872 168 V CB 2.204 34.004 31.823 -0.038 0.000 0.998 168 V HN 0.453 nan 8.190 nan 0.000 0.423 169 V N 5.264 125.167 119.914 -0.018 0.000 2.384 169 V HA 0.480 4.587 4.120 -0.021 0.000 0.287 169 V C -0.273 175.813 176.094 -0.013 0.000 1.020 169 V CA -0.515 61.782 62.300 -0.004 0.000 0.850 169 V CB 2.022 33.843 31.823 -0.005 0.000 0.987 169 V HN 0.644 nan 8.190 nan 0.000 0.436 170 V N 5.843 125.762 119.914 0.009 0.000 2.347 170 V HA 0.522 4.629 4.120 -0.021 0.000 0.280 170 V C -0.053 176.064 176.094 0.038 0.000 1.021 170 V CA -0.670 61.636 62.300 0.010 0.000 0.847 170 V CB 1.329 33.162 31.823 0.017 0.000 0.990 170 V HN 0.833 nan 8.190 nan 0.000 0.444 171 N N 2.668 121.374 118.700 0.011 0.000 2.402 171 N HA 0.532 5.259 4.740 -0.021 0.000 0.294 171 N C 0.040 175.673 175.510 0.204 0.000 1.203 171 N CA -0.742 52.349 53.050 0.069 0.000 0.838 171 N CB 1.389 39.727 38.487 -0.249 0.000 1.306 171 N HN 0.491 nan 8.380 nan 0.000 0.510 172 F N 0.069 120.081 119.950 0.104 0.000 3.097 172 F HA -0.215 4.299 4.527 -0.022 0.000 0.278 172 F C 1.255 177.074 175.800 0.032 0.000 0.917 172 F CA 0.402 58.457 58.000 0.092 0.000 0.962 172 F CB -1.235 37.813 39.000 0.081 0.000 0.964 172 F HN 0.523 nan 8.300 nan 0.000 0.668 173 M N -0.680 119.001 119.600 0.135 0.000 2.431 173 M HA 0.284 4.751 4.480 -0.021 0.000 0.237 173 M C 1.531 177.827 176.300 -0.007 0.000 1.130 173 M CA 0.781 56.109 55.300 0.046 0.000 1.002 173 M CB -0.329 32.289 32.600 0.032 0.000 1.524 173 M HN 0.398 nan 8.290 nan 0.000 0.482 174 G N 0.470 109.252 108.800 -0.030 0.000 2.692 174 G HA2 -0.284 3.663 3.960 -0.021 0.000 0.248 174 G HA3 -0.284 3.663 3.960 -0.021 0.000 0.248 174 G C 0.435 175.287 174.900 -0.080 0.000 1.340 174 G CA -0.317 44.741 45.100 -0.070 0.000 0.896 174 G HN 0.415 nan 8.290 nan 0.000 0.570 175 C N 0.236 119.477 119.300 -0.098 0.000 2.397 175 C HA 0.096 4.543 4.460 -0.021 0.000 0.286 175 C C 3.115 177.902 174.990 -0.339 0.000 1.308 175 C CA 2.091 60.965 59.018 -0.240 0.000 1.805 175 C CB -1.724 25.838 27.740 -0.297 0.000 1.952 175 C HN 1.471 nan 8.230 nan 0.000 0.518 176 A N -0.404 122.295 122.820 -0.202 0.000 2.345 176 A HA 0.554 4.861 4.320 -0.021 0.000 0.225 176 A C 2.093 179.607 177.584 -0.117 0.000 1.243 176 A CA 0.886 52.813 52.037 -0.183 0.000 0.875 176 A CB -0.356 18.553 19.000 -0.152 0.000 0.929 176 A HN 0.466 nan 8.150 nan 0.000 0.502 177 A N 0.502 123.274 122.820 -0.081 0.000 1.958 177 A HA -0.009 4.299 4.320 -0.021 0.000 0.221 177 A C 2.438 179.997 177.584 -0.041 0.000 1.178 177 A CA 2.152 54.165 52.037 -0.040 0.000 0.642 177 A CB -0.918 18.078 19.000 -0.007 0.000 0.816 177 A HN 1.163 nan 8.150 nan 0.000 0.453 178 A N -0.900 121.888 122.820 -0.053 0.000 1.917 178 A HA -0.224 4.084 4.320 -0.021 0.000 0.219 178 A C 2.200 179.750 177.584 -0.056 0.000 1.182 178 A CA 2.257 54.268 52.037 -0.044 0.000 0.633 178 A CB -0.501 18.472 19.000 -0.046 0.000 0.819 178 A HN 0.470 nan 8.150 nan 0.000 0.448 179 M N 0.248 119.799 119.600 -0.082 0.000 2.067 179 M HA -0.123 4.344 4.480 -0.021 0.000 0.260 179 M C 1.832 178.089 176.300 -0.071 0.000 1.069 179 M CA 1.391 56.634 55.300 -0.095 0.000 1.117 179 M CB -1.849 30.664 32.600 -0.146 0.000 1.334 179 M HN 0.493 nan 8.290 nan 0.000 0.407 180 N N 0.596 119.258 118.700 -0.062 0.000 2.137 180 N HA -0.129 4.599 4.740 -0.021 0.000 0.190 180 N C 1.695 177.192 175.510 -0.023 0.000 1.017 180 N CA 1.703 54.730 53.050 -0.039 0.000 0.859 180 N CB -0.190 38.280 38.487 -0.029 0.000 1.002 180 N HN 0.365 nan 8.380 nan 0.000 0.428 181 A N 1.487 124.294 122.820 -0.021 0.000 1.872 181 A HA -0.059 4.249 4.320 -0.021 0.000 0.214 181 A C 2.203 179.783 177.584 -0.007 0.000 1.187 181 A CA 0.736 52.767 52.037 -0.009 0.000 0.614 181 A CB -0.644 18.353 19.000 -0.006 0.000 0.826 181 A HN 0.195 nan 8.150 nan 0.000 0.442 182 L N 0.391 121.604 121.223 -0.017 0.000 2.191 182 L HA -0.007 4.321 4.340 -0.021 0.000 0.212 182 L C 2.202 179.071 176.870 -0.001 0.000 1.103 182 L CA 2.079 56.912 54.840 -0.013 0.000 0.769 182 L CB -1.090 40.950 42.059 -0.031 0.000 0.908 182 L HN 0.290 nan 8.230 nan 0.000 0.438 183 G N -1.984 106.811 108.800 -0.007 0.000 2.394 183 G HA2 -0.199 3.748 3.960 -0.021 0.000 0.215 183 G HA3 -0.199 3.748 3.960 -0.021 0.000 0.215 183 G C 1.426 176.340 174.900 0.023 0.000 1.165 183 G CA 0.939 46.041 45.100 0.003 0.000 0.784 183 G HN 0.401 nan 8.290 nan 0.000 0.535 184 T N 1.713 116.280 114.554 0.022 0.000 2.720 184 T HA -0.048 4.289 4.350 -0.021 0.000 0.268 184 T C 2.800 177.547 174.700 0.079 0.000 1.037 184 T CA 1.597 63.720 62.100 0.039 0.000 1.144 184 T CB -0.342 68.537 68.868 0.018 0.000 0.864 184 T HN 0.367 nan 8.240 nan 0.000 0.444 185 A N 1.263 124.125 122.820 0.069 0.000 1.858 185 A HA -0.130 4.177 4.320 -0.021 0.000 0.216 185 A C 2.559 180.222 177.584 0.132 0.000 1.190 185 A CA 2.189 54.295 52.037 0.115 0.000 0.617 185 A CB -1.410 17.632 19.000 0.069 0.000 0.827 185 A HN 0.458 nan 8.150 nan 0.000 0.443 186 T N 1.145 115.740 114.554 0.068 0.000 2.565 186 T HA -0.230 4.107 4.350 -0.021 0.000 0.265 186 T C 1.863 176.582 174.700 0.032 0.000 1.082 186 T CA 1.791 63.915 62.100 0.039 0.000 1.173 186 T CB -0.606 68.276 68.868 0.023 0.000 0.864 186 T HN 0.550 nan 8.240 nan 0.000 0.425 187 N N 0.316 119.043 118.700 0.045 0.000 2.061 187 N HA -0.134 4.593 4.740 -0.021 0.000 0.193 187 N C 1.624 177.152 175.510 0.030 0.000 1.030 187 N CA 1.433 54.500 53.050 0.028 0.000 0.856 187 N CB -0.754 37.759 38.487 0.045 0.000 1.023 187 N HN 0.490 nan 8.380 nan 0.000 0.424 188 Y N 2.072 122.381 120.300 0.015 0.000 2.053 188 Y HA -0.190 4.350 4.550 -0.018 0.000 0.277 188 Y C 2.447 178.389 175.900 0.069 0.000 1.159 188 Y CA 1.252 59.396 58.100 0.073 0.000 1.125 188 Y CB -0.758 37.749 38.460 0.078 0.000 0.969 188 Y HN -0.177 nan 8.280 nan 0.000 0.492 189 V N 0.968 120.769 119.914 -0.190 0.000 2.332 189 V HA -0.320 3.787 4.120 -0.021 0.000 0.248 189 V C 2.463 178.421 176.094 -0.226 0.000 1.055 189 V CA 2.458 64.606 62.300 -0.253 0.000 1.038 189 V CB -0.487 31.295 31.823 -0.069 0.000 0.651 189 V HN 0.406 nan 8.190 nan 0.000 0.450 190 R N -0.485 119.920 120.500 -0.158 0.000 2.189 190 R HA 0.005 4.333 4.340 -0.021 0.000 0.218 190 R C 2.181 178.355 176.300 -0.210 0.000 1.074 190 R CA 1.131 57.147 56.100 -0.142 0.000 0.991 190 R CB -0.330 29.919 30.300 -0.086 0.000 0.883 190 R HN 0.540 nan 8.270 nan 0.000 0.457 191 A N 0.049 122.678 122.820 -0.318 0.000 2.072 191 A HA -0.035 4.272 4.320 -0.021 0.000 0.216 191 A C 0.213 177.334 177.584 -0.770 0.000 1.156 191 A CA 0.804 52.536 52.037 -0.509 0.000 0.701 191 A CB 0.009 18.669 19.000 -0.566 0.000 0.816 191 A HN 0.337 nan 8.150 nan 0.000 0.458 192 H N -1.742 117.135 119.070 -0.321 0.000 2.439 192 H HA 0.267 4.812 4.556 -0.017 0.000 0.228 192 H C -2.211 172.948 175.328 -0.282 0.000 1.423 192 H CA -1.592 54.270 56.048 -0.310 0.000 1.386 192 H CB 0.591 30.084 29.762 -0.449 0.000 1.641 192 H HN 0.162 nan 8.280 nan 0.000 0.508 193 P HA -0.344 nan 4.420 nan 0.000 0.222 193 P C 1.454 178.700 177.300 -0.091 0.000 1.154 193 P CA 2.217 65.254 63.100 -0.105 0.000 0.874 193 P CB 0.350 32.003 31.700 -0.077 0.000 0.787 194 A N -2.892 119.887 122.820 -0.067 0.000 2.119 194 A HA 0.015 4.323 4.320 -0.021 0.000 0.216 194 A C 1.167 178.700 177.584 -0.085 0.000 1.152 194 A CA 0.900 52.901 52.037 -0.061 0.000 0.708 194 A CB -0.612 18.370 19.000 -0.030 0.000 0.805 194 A HN 0.053 nan 8.150 nan 0.000 0.460 195 M N 0.142 119.688 119.600 -0.091 0.000 2.368 195 M HA 0.434 4.901 4.480 -0.021 0.000 0.311 195 M C -0.186 176.064 176.300 -0.084 0.000 1.168 195 M CA -0.152 55.113 55.300 -0.059 0.000 1.044 195 M CB 0.754 33.372 32.600 0.030 0.000 1.506 195 M HN -0.029 nan 8.290 nan 0.000 0.475 196 K N 0.524 120.903 120.400 -0.034 0.000 2.340 196 K HA 0.880 5.187 4.320 -0.021 0.000 0.244 196 K C -1.150 175.514 176.600 0.108 0.000 0.973 196 K CA -0.711 55.538 56.287 -0.063 0.000 0.828 196 K CB 2.240 34.583 32.500 -0.261 0.000 1.226 196 K HN 0.764 nan 8.250 nan 0.000 0.437 197 A N 1.224 124.102 122.820 0.097 0.000 2.401 197 A HA 0.682 4.989 4.320 -0.021 0.000 0.310 197 A C -1.569 176.040 177.584 0.042 0.000 1.075 197 A CA -0.688 51.407 52.037 0.097 0.000 0.746 197 A CB 1.214 20.318 19.000 0.173 0.000 1.277 197 A HN 0.497 nan 8.150 nan 0.000 0.425 198 L N 2.517 123.749 121.223 0.015 0.000 2.298 198 L HA 0.678 5.005 4.340 -0.021 0.000 0.284 198 L C -1.112 175.760 176.870 0.003 0.000 1.013 198 L CA -0.282 54.565 54.840 0.012 0.000 0.824 198 L CB 1.500 43.564 42.059 0.009 0.000 1.221 198 L HN 0.406 nan 8.230 nan 0.000 0.418 199 V N 5.913 125.831 119.914 0.007 0.000 2.435 199 V HA 0.652 4.759 4.120 -0.021 0.000 0.290 199 V C -0.431 175.667 176.094 0.008 0.000 1.030 199 V CA -0.570 61.733 62.300 0.005 0.000 0.881 199 V CB 1.749 33.573 31.823 0.002 0.000 0.983 199 V HN 0.544 nan 8.190 nan 0.000 0.445 200 V N 3.718 123.641 119.914 0.015 0.000 2.686 200 V HA 0.477 4.584 4.120 -0.021 0.000 0.306 200 V C -0.546 175.572 176.094 0.040 0.000 1.065 200 V CA -0.461 61.854 62.300 0.025 0.000 0.894 200 V CB 2.020 33.858 31.823 0.025 0.000 1.004 200 V HN 0.980 nan 8.190 nan 0.000 0.424 201 C N 5.660 124.989 119.300 0.048 0.000 2.408 201 C HA 0.831 5.278 4.460 -0.021 0.000 0.321 201 C C -0.335 174.704 174.990 0.082 0.000 1.245 201 C CA -0.652 58.405 59.018 0.064 0.000 1.523 201 C CB 0.873 28.644 27.740 0.052 0.000 2.178 201 C HN 0.784 nan 8.230 nan 0.000 0.488 202 I N 2.604 123.244 120.570 0.116 0.000 2.534 202 I HA 0.625 4.783 4.170 -0.021 0.000 0.288 202 I C -1.004 175.233 176.117 0.199 0.000 1.077 202 I CA -0.101 61.278 61.300 0.131 0.000 1.051 202 I CB 1.561 39.631 38.000 0.117 0.000 1.234 202 I HN 0.700 nan 8.210 nan 0.000 0.425 203 E N 6.086 126.379 120.200 0.155 0.000 2.283 203 E HA 0.573 4.910 4.350 -0.021 0.000 0.258 203 E C -1.856 174.848 176.600 0.173 0.000 0.893 203 E CA -0.275 56.222 56.400 0.163 0.000 0.798 203 E CB 1.233 30.966 29.700 0.055 0.000 1.242 203 E HN 0.470 nan 8.360 nan 0.000 0.414 204 L N 5.211 126.617 121.223 0.305 0.000 2.408 204 L HA 0.346 4.674 4.340 -0.021 0.000 0.257 204 L C 0.076 177.058 176.870 0.187 0.000 1.053 204 L CA -0.183 54.794 54.840 0.229 0.000 0.922 204 L CB 0.346 42.550 42.059 0.243 0.000 1.261 204 L HN 0.633 nan 8.230 nan 0.000 0.458 205 F N 1.206 121.142 119.950 -0.022 0.000 2.416 205 F HA -0.095 4.419 4.527 -0.021 0.000 0.296 205 F C 2.339 178.118 175.800 -0.036 0.000 1.099 205 F CA 1.293 59.237 58.000 -0.094 0.000 1.427 205 F CB 0.350 39.238 39.000 -0.187 0.000 1.079 205 F HN 0.542 nan 8.300 nan 0.000 0.536 206 S N -0.478 115.189 115.700 -0.056 0.000 2.387 206 S HA -0.229 4.228 4.470 -0.021 0.000 0.230 206 S C 2.085 176.542 174.600 -0.239 0.000 1.035 206 S CA 1.388 59.495 58.200 -0.155 0.000 1.014 206 S CB -1.479 61.661 63.200 -0.100 0.000 0.836 206 S HN 0.256 nan 8.310 nan 0.000 0.466 207 V N 2.326 122.167 119.914 -0.122 0.000 3.078 207 V HA -0.026 4.081 4.120 -0.021 0.000 0.265 207 V C 1.003 177.117 176.094 0.034 0.000 1.122 207 V CA 1.797 64.121 62.300 0.040 0.000 1.141 207 V CB -1.024 30.902 31.823 0.172 0.000 0.735 207 V HN 0.582 nan 8.190 nan 0.000 0.498 208 N N 0.129 118.659 118.700 -0.282 0.000 2.205 208 N HA 0.362 5.089 4.740 -0.021 0.000 0.201 208 N C 0.417 175.646 175.510 -0.469 0.000 1.128 208 N CA 0.523 53.342 53.050 -0.386 0.000 0.867 208 N CB 0.348 38.507 38.487 -0.546 0.000 0.996 208 N HN 0.420 nan 8.380 nan 0.000 0.503 209 A N 0.203 122.770 122.820 -0.422 0.000 2.565 209 A HA 0.174 4.481 4.320 -0.021 0.000 0.237 209 A C 0.938 178.563 177.584 0.069 0.000 1.053 209 A CA 0.368 52.320 52.037 -0.141 0.000 0.755 209 A CB 0.280 19.233 19.000 -0.078 0.000 0.980 209 A HN 0.097 nan 8.150 nan 0.000 0.506 210 V N 1.298 121.223 119.914 0.018 0.000 3.245 210 V HA 0.148 4.255 4.120 -0.021 0.000 0.246 210 V C -0.144 175.915 176.094 -0.057 0.000 1.487 210 V CA 0.297 62.597 62.300 -0.000 0.000 1.154 210 V CB -0.828 31.014 31.823 0.031 0.000 0.971 210 V HN 1.004 nan 8.190 nan 0.000 0.443 211 F N 0.961 120.596 119.950 -0.526 0.000 2.695 211 F HA -0.109 4.405 4.527 -0.021 0.000 0.305 211 F C 0.788 176.503 175.800 -0.140 0.000 1.044 211 F CA 0.254 57.990 58.000 -0.441 0.000 1.049 211 F CB -1.502 37.355 39.000 -0.239 0.000 1.267 211 F HN 0.279 nan 8.300 nan 0.000 0.828 212 A N 0.298 123.142 122.820 0.040 0.000 2.257 212 A HA 0.555 4.862 4.320 -0.021 0.000 0.290 212 A C 1.234 178.878 177.584 0.100 0.000 1.201 212 A CA 0.093 52.182 52.037 0.087 0.000 0.863 212 A CB 0.381 19.439 19.000 0.097 0.000 1.256 212 A HN 0.325 nan 8.150 nan 0.000 0.506 213 D N -0.011 120.440 120.400 0.086 0.000 2.213 213 D HA -0.006 4.621 4.640 -0.021 0.000 0.205 213 D C 0.180 176.527 176.300 0.079 0.000 0.961 213 D CA 0.999 55.046 54.000 0.078 0.000 0.853 213 D CB -0.237 40.599 40.800 0.060 0.000 0.967 213 D HN 0.708 nan 8.370 nan 0.000 0.496 214 D N 1.238 121.685 120.400 0.079 0.000 2.423 214 D HA -0.061 4.566 4.640 -0.021 0.000 0.238 214 D C 1.479 177.827 176.300 0.079 0.000 1.142 214 D CA -0.327 53.716 54.000 0.071 0.000 0.884 214 D CB 1.303 42.143 40.800 0.067 0.000 1.199 214 D HN -0.035 nan 8.370 nan 0.000 0.438 215 I N 0.751 121.357 120.570 0.061 0.000 2.248 215 I HA -0.314 3.843 4.170 -0.021 0.000 0.248 215 I C 2.099 178.246 176.117 0.049 0.000 1.107 215 I CA 1.061 62.393 61.300 0.054 0.000 1.373 215 I CB -1.405 36.613 38.000 0.030 0.000 1.055 215 I HN 0.513 nan 8.210 nan 0.000 0.418 216 N N 0.907 119.634 118.700 0.045 0.000 2.120 216 N HA -0.266 4.461 4.740 -0.021 0.000 0.188 216 N C 1.683 177.231 175.510 0.063 0.000 1.024 216 N CA 2.042 55.112 53.050 0.033 0.000 0.852 216 N CB -0.139 38.370 38.487 0.036 0.000 1.003 216 N HN 0.511 nan 8.380 nan 0.000 0.424 217 D N -0.244 120.230 120.400 0.122 0.000 2.097 217 D HA -0.064 4.563 4.640 -0.021 0.000 0.197 217 D C 2.109 178.590 176.300 0.302 0.000 0.984 217 D CA 0.829 54.971 54.000 0.237 0.000 0.826 217 D CB 0.146 41.084 40.800 0.230 0.000 0.973 217 D HN 0.008 nan 8.370 nan 0.000 0.460 218 V N -0.143 119.896 119.914 0.208 0.000 2.392 218 V HA -0.228 3.879 4.120 -0.021 0.000 0.249 218 V C 2.409 178.595 176.094 0.153 0.000 1.059 218 V CA 1.189 63.627 62.300 0.230 0.000 1.051 218 V CB -0.350 31.584 31.823 0.186 0.000 0.658 218 V HN 0.163 nan 8.190 nan 0.000 0.455 219 V N -0.753 119.184 119.914 0.038 0.000 2.323 219 V HA -0.190 3.917 4.120 -0.021 0.000 0.244 219 V C 2.245 178.199 176.094 -0.232 0.000 1.041 219 V CA 1.762 64.001 62.300 -0.101 0.000 1.025 219 V CB -0.450 31.309 31.823 -0.107 0.000 0.656 219 V HN 0.380 nan 8.190 nan 0.000 0.451 220 I N -0.149 120.290 120.570 -0.218 0.000 2.118 220 I HA -0.269 3.888 4.170 -0.021 0.000 0.241 220 I C 2.439 178.286 176.117 -0.450 0.000 1.070 220 I CA 1.787 62.812 61.300 -0.458 0.000 1.327 220 I CB -0.769 37.116 38.000 -0.191 0.000 1.034 220 I HN 0.376 nan 8.210 nan 0.000 0.405 221 H N -0.652 118.371 119.070 -0.077 0.000 2.543 221 H HA -0.027 4.516 4.556 -0.021 0.000 0.286 221 H C 2.251 177.600 175.328 0.036 0.000 1.037 221 H CA 1.385 57.472 56.048 0.065 0.000 1.250 221 H CB -0.041 29.711 29.762 -0.017 0.000 1.373 221 H HN 0.439 nan 8.280 nan 0.000 0.580 222 S N -0.550 115.081 115.700 -0.116 0.000 2.502 222 S HA 0.098 4.556 4.470 -0.021 0.000 0.215 222 S C 1.904 176.276 174.600 -0.380 0.000 1.009 222 S CA -0.244 57.689 58.200 -0.445 0.000 0.908 222 S CB 0.015 62.591 63.200 -1.039 0.000 0.801 222 S HN 0.210 nan 8.310 nan 0.000 0.505 223 L N -0.524 120.440 121.223 -0.432 0.000 2.388 223 L HA 0.438 4.765 4.340 -0.021 0.000 0.209 223 L C -0.078 176.571 176.870 -0.368 0.000 1.061 223 L CA 0.035 54.593 54.840 -0.471 0.000 0.834 223 L CB -0.133 41.505 42.059 -0.702 0.000 1.029 223 L HN 0.207 nan 8.230 nan 0.000 0.473 224 F N 0.739 120.534 119.950 -0.259 0.000 2.429 224 F HA 0.474 4.988 4.527 -0.022 0.000 0.348 224 F C 0.969 176.743 175.800 -0.043 0.000 1.109 224 F CA -0.690 57.165 58.000 -0.242 0.000 1.232 224 F CB 0.454 39.074 39.000 -0.633 0.000 1.157 224 F HN -0.192 nan 8.300 nan 0.000 0.564 225 G N 1.269 110.199 108.800 0.216 0.000 2.658 225 G HA2 0.536 4.483 3.960 -0.021 0.000 0.292 225 G HA3 0.536 4.483 3.960 -0.021 0.000 0.292 225 G C -1.747 173.225 174.900 0.121 0.000 1.320 225 G CA -0.855 44.339 45.100 0.156 0.000 0.933 225 G HN 0.392 nan 8.290 nan 0.000 0.476 226 D N -0.684 119.770 120.400 0.091 0.000 2.181 226 D HA 0.699 5.326 4.640 -0.021 0.000 0.248 226 D C 0.399 176.700 176.300 0.001 0.000 1.020 226 D CA 0.176 54.211 54.000 0.057 0.000 0.891 226 D CB 1.902 42.732 40.800 0.050 0.000 1.187 226 D HN 0.781 nan 8.370 nan 0.000 0.443 227 G N -1.089 107.700 108.800 -0.017 0.000 2.506 227 G HA2 0.499 4.446 3.960 -0.021 0.000 0.292 227 G HA3 0.499 4.446 3.960 -0.021 0.000 0.292 227 G C -1.735 173.183 174.900 0.031 0.000 1.425 227 G CA -0.517 44.554 45.100 -0.049 0.000 0.788 227 G HN 0.662 nan 8.290 nan 0.000 0.490 228 C N -0.460 118.913 119.300 0.121 0.000 3.170 228 C HA 1.017 5.464 4.460 -0.021 0.000 0.319 228 C C -0.450 174.647 174.990 0.177 0.000 1.260 228 C CA 0.659 59.749 59.018 0.120 0.000 1.374 228 C CB 0.703 28.479 27.740 0.060 0.000 1.739 228 C HN 2.234 nan 8.230 nan 0.000 0.479 229 A N 2.466 125.351 122.820 0.108 0.000 2.574 229 A HA 0.991 5.299 4.320 -0.021 0.000 0.297 229 A C -0.997 176.598 177.584 0.018 0.000 1.062 229 A CA 0.199 52.269 52.037 0.055 0.000 0.686 229 A CB 1.345 20.402 19.000 0.094 0.000 1.285 229 A HN 2.426 nan 8.150 nan 0.000 0.403 230 A N 0.979 123.789 122.820 -0.016 0.000 2.475 230 A HA 0.837 5.144 4.320 -0.021 0.000 0.301 230 A C -1.327 176.243 177.584 -0.024 0.000 1.059 230 A CA -0.411 51.618 52.037 -0.012 0.000 0.710 230 A CB 1.048 20.042 19.000 -0.009 0.000 1.288 230 A HN 1.040 nan 8.150 nan 0.000 0.408 231 L N 1.262 122.478 121.223 -0.013 0.000 2.370 231 L HA 0.707 5.034 4.340 -0.021 0.000 0.266 231 L C -0.970 175.905 176.870 0.009 0.000 1.002 231 L CA -1.120 53.713 54.840 -0.013 0.000 0.818 231 L CB 2.273 44.319 42.059 -0.021 0.000 1.325 231 L HN 0.413 nan 8.230 nan 0.000 0.418 232 V N 3.736 123.664 119.914 0.024 0.000 2.409 232 V HA 0.481 4.588 4.120 -0.021 0.000 0.291 232 V C -0.153 175.969 176.094 0.047 0.000 1.020 232 V CA -0.481 61.849 62.300 0.051 0.000 0.848 232 V CB 1.782 33.665 31.823 0.100 0.000 0.990 232 V HN 0.390 nan 8.190 nan 0.000 0.430 233 I N 3.580 124.170 120.570 0.034 0.000 2.525 233 I HA 0.873 5.030 4.170 -0.021 0.000 0.301 233 I C 0.612 176.723 176.117 -0.010 0.000 0.992 233 I CA -0.316 60.998 61.300 0.022 0.000 1.162 233 I CB 1.585 39.603 38.000 0.031 0.000 1.332 233 I HN 0.713 nan 8.210 nan 0.000 0.458 234 G N 2.350 111.138 108.800 -0.020 0.000 2.690 234 G HA2 0.734 4.681 3.960 -0.021 0.000 0.291 234 G HA3 0.734 4.681 3.960 -0.021 0.000 0.291 234 G C -1.624 173.250 174.900 -0.044 0.000 1.403 234 G CA -0.629 44.431 45.100 -0.067 0.000 0.864 234 G HN 0.781 nan 8.290 nan 0.000 0.480 235 A N -0.078 122.703 122.820 -0.064 0.000 2.306 235 A HA 0.864 5.171 4.320 -0.021 0.000 0.314 235 A C 0.183 177.746 177.584 -0.034 0.000 1.164 235 A CA -0.172 51.834 52.037 -0.052 0.000 0.822 235 A CB 1.453 20.407 19.000 -0.078 0.000 1.130 235 A HN 1.693 nan 8.150 nan 0.000 0.496 236 S N 1.086 116.774 115.700 -0.021 0.000 2.546 236 S HA 0.475 4.932 4.470 -0.021 0.000 0.274 236 S C -1.169 173.425 174.600 -0.011 0.000 1.121 236 S CA -0.690 57.505 58.200 -0.009 0.000 0.887 236 S CB 1.318 64.521 63.200 0.005 0.000 1.094 236 S HN 0.695 nan 8.310 nan 0.000 0.474 237 Q N 1.977 121.771 119.800 -0.009 0.000 2.299 237 Q HA 0.202 4.529 4.340 -0.021 0.000 0.246 237 Q C 1.654 177.650 176.000 -0.006 0.000 0.935 237 Q CA -0.036 55.761 55.803 -0.011 0.000 0.887 237 Q CB 1.445 30.177 28.738 -0.010 0.000 1.223 237 Q HN 0.824 nan 8.270 nan 0.000 0.439 238 V N -0.024 119.885 119.914 -0.008 0.000 2.913 238 V HA -0.213 3.894 4.120 -0.021 0.000 0.260 238 V C 1.508 177.598 176.094 -0.006 0.000 1.098 238 V CA 1.383 63.679 62.300 -0.007 0.000 1.121 238 V CB -0.419 31.398 31.823 -0.010 0.000 0.714 238 V HN 0.642 nan 8.190 nan 0.000 0.487 239 Q N 0.044 119.841 119.800 -0.006 0.000 2.311 239 Q HA 0.001 4.328 4.340 -0.021 0.000 0.203 239 Q C 0.346 176.345 176.000 -0.002 0.000 0.954 239 Q CA 0.416 56.216 55.803 -0.005 0.000 0.885 239 Q CB 0.088 28.823 28.738 -0.006 0.000 0.963 239 Q HN 0.654 nan 8.270 nan 0.000 0.471 240 E N 1.518 121.718 120.200 -0.000 0.000 2.392 240 E HA 0.049 4.386 4.350 -0.021 0.000 0.264 240 E C -0.511 176.091 176.600 0.005 0.000 1.024 240 E CA 0.343 56.745 56.400 0.003 0.000 0.903 240 E CB 0.409 30.113 29.700 0.007 0.000 0.963 240 E HN 0.015 nan 8.360 nan 0.000 0.432 241 K N 3.191 123.594 120.400 0.005 0.000 2.244 241 K HA 0.263 4.570 4.320 -0.021 0.000 0.263 241 K C 0.043 176.648 176.600 0.009 0.000 1.103 241 K CA -0.251 56.040 56.287 0.005 0.000 0.966 241 K CB 0.237 32.739 32.500 0.004 0.000 1.429 241 K HN 0.268 nan 8.250 nan 0.000 0.434 242 L N 2.855 124.084 121.223 0.011 0.000 2.483 242 L HA 0.010 4.337 4.340 -0.021 0.000 0.275 242 L C 0.994 177.871 176.870 0.012 0.000 1.220 242 L CA 0.015 54.864 54.840 0.015 0.000 0.833 242 L CB 0.012 42.082 42.059 0.018 0.000 1.102 242 L HN 0.580 nan 8.230 nan 0.000 0.490 243 E N 1.886 122.093 120.200 0.012 0.000 2.319 243 E HA 0.378 4.715 4.350 -0.021 0.000 0.268 243 E C -2.526 174.078 176.600 0.008 0.000 1.050 243 E CA -2.331 54.074 56.400 0.007 0.000 0.878 243 E CB 0.117 29.819 29.700 0.003 0.000 1.066 243 E HN 0.292 nan 8.360 nan 0.000 0.406 244 P HA -0.087 nan 4.420 nan 0.000 0.264 244 P C 0.747 178.051 177.300 0.006 0.000 1.173 244 P CA 1.760 64.864 63.100 0.007 0.000 0.761 244 P CB 0.388 32.091 31.700 0.005 0.000 0.794 245 G N 0.791 109.597 108.800 0.009 0.000 2.268 245 G HA2 -0.247 3.700 3.960 -0.021 0.000 0.240 245 G HA3 -0.247 3.700 3.960 -0.021 0.000 0.240 245 G C 0.258 175.161 174.900 0.004 0.000 1.010 245 G CA 0.064 45.166 45.100 0.004 0.000 0.618 245 G HN 0.551 nan 8.290 nan 0.000 0.516 246 K N 0.413 120.819 120.400 0.011 0.000 2.295 246 K HA 0.599 4.906 4.320 -0.021 0.000 0.270 246 K C 0.149 176.763 176.600 0.023 0.000 1.011 246 K CA 0.023 56.319 56.287 0.015 0.000 0.953 246 K CB 1.440 33.952 32.500 0.021 0.000 0.956 246 K HN 0.263 nan 8.250 nan 0.000 0.477 247 V N 3.403 123.328 119.914 0.018 0.000 2.444 247 V HA 0.304 4.411 4.120 -0.021 0.000 0.294 247 V C -0.656 175.465 176.094 0.045 0.000 1.022 247 V CA -1.066 61.255 62.300 0.034 0.000 0.850 247 V CB 1.769 33.575 31.823 -0.028 0.000 0.992 247 V HN 0.413 nan 8.190 nan 0.000 0.426 248 V N 5.460 125.421 119.914 0.080 0.000 2.509 248 V HA 0.321 4.428 4.120 -0.021 0.000 0.284 248 V C 0.135 176.293 176.094 0.106 0.000 1.047 248 V CA -0.494 61.849 62.300 0.070 0.000 0.952 248 V CB 1.900 33.755 31.823 0.054 0.000 0.988 248 V HN 0.620 nan 8.190 nan 0.000 0.469 249 V N 7.123 127.082 119.914 0.075 0.000 2.320 249 V HA 0.278 4.385 4.120 -0.021 0.000 0.265 249 V C 1.199 177.339 176.094 0.076 0.000 1.048 249 V CA -0.180 62.174 62.300 0.091 0.000 0.865 249 V CB 0.336 32.190 31.823 0.052 0.000 1.043 249 V HN 0.824 nan 8.190 nan 0.000 0.474 250 R N 2.053 122.607 120.500 0.091 0.000 2.075 250 R HA 0.148 4.475 4.340 -0.021 0.000 0.226 250 R C 0.816 177.153 176.300 0.061 0.000 1.114 250 R CA 0.683 56.816 56.100 0.056 0.000 0.972 250 R CB 0.178 30.497 30.300 0.031 0.000 0.869 250 R HN 0.572 nan 8.270 nan 0.000 0.437 251 S N -0.763 114.996 115.700 0.099 0.000 2.570 251 S HA 0.469 4.926 4.470 -0.021 0.000 0.270 251 S C -1.462 173.248 174.600 0.183 0.000 1.149 251 S CA -0.710 57.563 58.200 0.122 0.000 0.837 251 S CB 2.071 65.340 63.200 0.115 0.000 1.124 251 S HN 0.113 nan 8.310 nan 0.000 0.465 252 S N 1.799 117.606 115.700 0.179 0.000 2.599 252 S HA 0.953 5.410 4.470 -0.021 0.000 0.294 252 S C -1.390 173.360 174.600 0.250 0.000 1.094 252 S CA -0.696 57.585 58.200 0.136 0.000 0.931 252 S CB 1.282 64.504 63.200 0.037 0.000 1.093 252 S HN 0.759 nan 8.310 nan 0.000 0.488 253 F N -1.588 118.386 119.950 0.040 0.000 2.678 253 F HA 0.865 5.376 4.527 -0.028 0.000 0.308 253 F C -0.879 174.933 175.800 0.020 0.000 1.118 253 F CA -0.768 57.250 58.000 0.031 0.000 0.959 253 F CB 0.904 39.925 39.000 0.035 0.000 1.305 253 F HN 0.445 nan 8.300 nan 0.000 0.443 254 S N 1.084 116.888 115.700 0.173 0.000 2.595 254 S HA 0.776 5.233 4.470 -0.021 0.000 0.281 254 S C -1.738 172.944 174.600 0.136 0.000 1.117 254 S CA -0.769 57.479 58.200 0.079 0.000 0.873 254 S CB 2.158 65.374 63.200 0.027 0.000 1.108 254 S HN 0.638 nan 8.310 nan 0.000 0.477 255 Q N 1.699 121.556 119.800 0.094 0.000 2.418 255 Q HA 0.283 4.610 4.340 -0.021 0.000 0.240 255 Q C -1.724 174.308 176.000 0.053 0.000 0.859 255 Q CA -0.084 55.767 55.803 0.080 0.000 0.916 255 Q CB 1.729 30.527 28.738 0.099 0.000 1.448 255 Q HN 0.732 nan 8.270 nan 0.000 0.439 256 L N 4.444 125.685 121.223 0.029 0.000 2.385 256 L HA 0.309 4.636 4.340 -0.021 0.000 0.281 256 L C -0.126 176.742 176.870 -0.002 0.000 1.106 256 L CA -0.298 54.548 54.840 0.011 0.000 0.856 256 L CB 0.379 42.439 42.059 0.001 0.000 1.186 256 L HN 0.534 nan 8.230 nan 0.000 0.453 257 L N 4.786 126.003 121.223 -0.010 0.000 2.485 257 L HA 0.032 4.359 4.340 -0.021 0.000 0.279 257 L C 0.410 177.226 176.870 -0.090 0.000 1.124 257 L CA -0.317 54.499 54.840 -0.040 0.000 0.888 257 L CB 0.170 42.202 42.059 -0.045 0.000 1.217 257 L HN 0.570 nan 8.230 nan 0.000 0.464 258 D N 4.171 124.532 120.400 -0.064 0.000 2.586 258 D HA -0.155 4.472 4.640 -0.021 0.000 0.234 258 D C 0.824 177.061 176.300 -0.105 0.000 1.132 258 D CA 0.710 54.669 54.000 -0.067 0.000 0.860 258 D CB 0.213 40.989 40.800 -0.040 0.000 1.159 258 D HN 0.583 nan 8.370 nan 0.000 0.490 259 N N 2.000 120.636 118.700 -0.108 0.000 2.756 259 N HA -0.217 4.510 4.740 -0.021 0.000 0.248 259 N C -0.339 175.010 175.510 -0.268 0.000 1.062 259 N CA 1.433 54.409 53.050 -0.123 0.000 0.696 259 N CB -1.107 37.342 38.487 -0.065 0.000 0.946 259 N HN 0.456 nan 8.380 nan 0.000 0.548 260 T N -4.478 109.858 114.554 -0.364 0.000 3.332 260 T HA 0.246 4.583 4.350 -0.021 0.000 0.304 260 T C 1.034 175.509 174.700 -0.374 0.000 0.971 260 T CA -0.073 61.583 62.100 -0.740 0.000 0.954 260 T CB 0.174 68.468 68.868 -0.956 0.000 1.175 260 T HN 0.252 nan 8.240 nan 0.000 0.519 261 E N 2.338 122.431 120.200 -0.178 0.000 2.114 261 E HA -0.231 4.107 4.350 -0.021 0.000 0.199 261 E C 1.718 178.303 176.600 -0.026 0.000 1.008 261 E CA 1.761 58.115 56.400 -0.076 0.000 0.810 261 E CB -0.059 29.616 29.700 -0.041 0.000 0.739 261 E HN 0.752 nan 8.360 nan 0.000 0.456 262 D N -0.379 120.026 120.400 0.008 0.000 2.378 262 D HA -0.066 4.561 4.640 -0.021 0.000 0.227 262 D C 1.710 178.086 176.300 0.128 0.000 1.012 262 D CA 0.884 54.926 54.000 0.070 0.000 0.905 262 D CB -0.389 40.467 40.800 0.093 0.000 0.895 262 D HN 0.149 nan 8.370 nan 0.000 0.532 263 G N 0.881 109.780 108.800 0.165 0.000 2.514 263 G HA2 -0.104 3.843 3.960 -0.021 0.000 0.217 263 G HA3 -0.104 3.843 3.960 -0.021 0.000 0.217 263 G C 0.939 175.912 174.900 0.123 0.000 1.198 263 G CA 0.583 45.837 45.100 0.257 0.000 0.780 263 G HN 0.401 nan 8.290 nan 0.000 0.565 264 I N 0.273 120.886 120.570 0.072 0.000 2.439 264 I HA 0.399 4.556 4.170 -0.021 0.000 0.285 264 I C -1.183 174.935 176.117 0.002 0.000 1.021 264 I CA -0.624 60.699 61.300 0.039 0.000 1.091 264 I CB 2.695 40.723 38.000 0.046 0.000 1.242 264 I HN -0.195 nan 8.210 nan 0.000 0.439 265 V N 7.187 127.093 119.914 -0.014 0.000 2.540 265 V HA 0.514 4.621 4.120 -0.021 0.000 0.302 265 V C -0.180 175.851 176.094 -0.105 0.000 1.035 265 V CA -0.512 61.765 62.300 -0.038 0.000 0.873 265 V CB 2.359 34.183 31.823 0.001 0.000 0.992 265 V HN 0.476 nan 8.190 nan 0.000 0.428 266 L N 4.056 125.154 121.223 -0.210 0.000 2.334 266 L HA 0.974 5.301 4.340 -0.021 0.000 0.276 266 L C 0.415 177.192 176.870 -0.155 0.000 1.014 266 L CA -0.310 54.260 54.840 -0.451 0.000 0.815 266 L CB 2.039 43.354 42.059 -1.240 0.000 1.268 266 L HN 0.788 nan 8.230 nan 0.000 0.428 267 G N 1.344 110.183 108.800 0.065 0.000 2.677 267 G HA2 0.585 4.533 3.960 -0.021 0.000 0.291 267 G HA3 0.585 4.533 3.960 -0.021 0.000 0.291 267 G C -1.790 173.329 174.900 0.365 0.000 1.435 267 G CA -0.440 44.850 45.100 0.317 0.000 0.826 267 G HN 0.235 nan 8.290 nan 0.000 0.491 268 V N 1.917 122.005 119.914 0.290 0.000 2.398 268 V HA 0.460 4.567 4.120 -0.021 0.000 0.286 268 V C -0.488 175.676 176.094 0.117 0.000 1.026 268 V CA -1.050 61.357 62.300 0.179 0.000 0.868 268 V CB 1.269 33.169 31.823 0.128 0.000 0.982 268 V HN 0.639 nan 8.190 nan 0.000 0.443 269 N N 2.205 120.947 118.700 0.070 0.000 2.432 269 N HA 0.309 5.036 4.740 -0.021 0.000 0.292 269 N C 1.150 176.667 175.510 0.011 0.000 1.193 269 N CA -0.612 52.471 53.050 0.056 0.000 0.878 269 N CB 1.151 39.631 38.487 -0.012 0.000 1.252 269 N HN 0.847 nan 8.380 nan 0.000 0.520 270 H N 0.356 119.435 119.070 0.015 0.000 2.457 270 H HA -0.064 4.479 4.556 -0.021 0.000 0.297 270 H C -0.015 175.300 175.328 -0.022 0.000 1.092 270 H CA 1.234 57.282 56.048 -0.001 0.000 1.309 270 H CB -0.158 29.600 29.762 -0.006 0.000 1.382 270 H HN 0.476 nan 8.280 nan 0.000 0.535 271 N N 0.677 119.007 118.700 -0.617 0.000 2.273 271 N HA 0.305 5.032 4.740 -0.021 0.000 0.231 271 N C 0.373 175.744 175.510 -0.232 0.000 1.134 271 N CA 0.338 53.132 53.050 -0.426 0.000 0.856 271 N CB 0.901 39.061 38.487 -0.545 0.000 1.068 271 N HN 0.630 nan 8.380 nan 0.000 0.510 272 G N -0.114 108.593 108.800 -0.155 0.000 2.334 272 G HA2 0.070 4.017 3.960 -0.021 0.000 0.566 272 G HA3 0.070 4.017 3.960 -0.021 0.000 0.566 272 G C -1.277 173.585 174.900 -0.064 0.000 1.413 272 G CA -1.078 43.959 45.100 -0.104 0.000 0.993 272 G HN 0.137 nan 8.290 nan 0.000 0.642 273 I N 0.485 121.011 120.570 -0.074 0.000 2.779 273 I HA 0.514 4.671 4.170 -0.021 0.000 0.285 273 I C 1.011 177.166 176.117 0.063 0.000 1.134 273 I CA 0.257 61.561 61.300 0.007 0.000 1.398 273 I CB 1.577 39.539 38.000 -0.064 0.000 1.404 273 I HN 0.649 nan 8.210 nan 0.000 0.587 274 T N 4.446 119.062 114.554 0.103 0.000 2.883 274 T HA 0.427 4.764 4.350 -0.021 0.000 0.301 274 T C -1.619 173.103 174.700 0.037 0.000 1.158 274 T CA -0.458 61.711 62.100 0.115 0.000 1.007 274 T CB 1.511 70.441 68.868 0.105 0.000 1.186 274 T HN 0.732 nan 8.240 nan 0.000 0.499 275 C N 2.943 122.271 119.300 0.046 0.000 2.431 275 C HA 0.741 5.188 4.460 -0.021 0.000 0.321 275 C C -0.828 174.186 174.990 0.040 0.000 1.202 275 C CA -0.351 58.671 59.018 0.006 0.000 1.398 275 C CB 0.320 28.083 27.740 0.038 0.000 2.047 275 C HN 0.996 nan 8.230 nan 0.000 0.465 276 E N 5.096 125.307 120.200 0.017 0.000 2.145 276 E HA 0.517 4.854 4.350 -0.021 0.000 0.262 276 E C -1.028 175.585 176.600 0.021 0.000 0.883 276 E CA -0.115 56.300 56.400 0.026 0.000 0.748 276 E CB 1.263 30.981 29.700 0.030 0.000 1.140 276 E HN 0.633 nan 8.360 nan 0.000 0.417 277 L N 1.817 123.048 121.223 0.013 0.000 2.309 277 L HA 0.430 4.757 4.340 -0.021 0.000 0.282 277 L C 0.381 177.253 176.870 0.004 0.000 1.036 277 L CA -0.765 54.079 54.840 0.008 0.000 0.806 277 L CB 1.696 43.743 42.059 -0.020 0.000 1.220 277 L HN 0.381 nan 8.230 nan 0.000 0.429 278 S N 0.759 116.471 115.700 0.019 0.000 2.586 278 S HA 0.123 4.580 4.470 -0.021 0.000 0.274 278 S C 1.078 175.641 174.600 -0.062 0.000 1.281 278 S CA -0.619 57.584 58.200 0.005 0.000 1.035 278 S CB 0.880 64.123 63.200 0.071 0.000 0.962 278 S HN 0.653 nan 8.310 nan 0.000 0.512 279 E N 3.306 123.463 120.200 -0.071 0.000 2.267 279 E HA -0.163 4.174 4.350 -0.021 0.000 0.197 279 E C 0.962 177.456 176.600 -0.177 0.000 0.998 279 E CA 1.250 57.591 56.400 -0.099 0.000 0.830 279 E CB -0.370 29.285 29.700 -0.075 0.000 0.751 279 E HN 0.709 nan 8.360 nan 0.000 0.491 280 N N 0.428 118.961 118.700 -0.277 0.000 2.412 280 N HA 0.076 4.803 4.740 -0.021 0.000 0.184 280 N C 1.842 176.889 175.510 -0.771 0.000 1.101 280 N CA -0.247 52.461 53.050 -0.572 0.000 0.881 280 N CB 0.220 38.204 38.487 -0.839 0.000 0.969 280 N HN 0.029 nan 8.380 nan 0.000 0.459 281 L N 2.208 123.198 121.223 -0.389 0.000 1.997 281 L HA -0.158 4.169 4.340 -0.021 0.000 0.216 281 L C -0.501 176.240 176.870 -0.215 0.000 1.074 281 L CA 1.940 56.670 54.840 -0.182 0.000 0.763 281 L CB -1.134 40.882 42.059 -0.072 0.000 0.890 281 L HN 0.163 nan 8.230 nan 0.000 0.434 282 P HA -0.180 nan 4.420 nan 0.000 0.216 282 P C 1.511 178.753 177.300 -0.098 0.000 1.153 282 P CA 2.216 65.234 63.100 -0.136 0.000 0.858 282 P CB -0.316 31.317 31.700 -0.110 0.000 0.789 283 G N -0.898 107.797 108.800 -0.174 0.000 2.418 283 G HA2 -0.265 3.682 3.960 -0.021 0.000 0.217 283 G HA3 -0.265 3.682 3.960 -0.021 0.000 0.217 283 G C 1.422 176.338 174.900 0.026 0.000 1.158 283 G CA 0.553 45.597 45.100 -0.092 0.000 0.771 283 G HN 0.149 nan 8.290 nan 0.000 0.545 284 Y N 0.727 121.018 120.300 -0.016 0.000 2.224 284 Y HA 0.008 4.545 4.550 -0.022 0.000 0.289 284 Y C 2.734 178.593 175.900 -0.069 0.000 1.146 284 Y CA 0.015 58.093 58.100 -0.036 0.000 1.182 284 Y CB -0.666 37.757 38.460 -0.061 0.000 0.983 284 Y HN 0.156 nan 8.280 nan 0.000 0.524 285 I N -1.415 119.155 120.570 0.001 0.000 2.142 285 I HA -0.335 3.822 4.170 -0.021 0.000 0.240 285 I C 2.322 178.448 176.117 0.016 0.000 1.078 285 I CA 1.508 62.728 61.300 -0.135 0.000 1.343 285 I CB -0.584 37.208 38.000 -0.348 0.000 1.046 285 I HN 0.098 nan 8.210 nan 0.000 0.405 286 F N 1.692 121.618 119.950 -0.041 0.000 2.091 286 F HA -0.305 4.211 4.527 -0.020 0.000 0.299 286 F C 2.621 178.422 175.800 0.001 0.000 1.103 286 F CA 2.035 60.026 58.000 -0.015 0.000 1.228 286 F CB -0.392 38.593 39.000 -0.025 0.000 0.984 286 F HN -0.058 nan 8.300 nan 0.000 0.477 287 S N -0.227 115.426 115.700 -0.079 0.000 2.406 287 S HA 0.010 4.467 4.470 -0.021 0.000 0.228 287 S C 2.211 176.734 174.600 -0.128 0.000 1.020 287 S CA 0.890 59.011 58.200 -0.132 0.000 0.965 287 S CB -0.800 62.436 63.200 0.059 0.000 0.798 287 S HN 0.599 nan 8.310 nan 0.000 0.488 288 G N 1.252 110.021 108.800 -0.051 0.000 2.408 288 G HA2 -0.045 3.902 3.960 -0.021 0.000 0.213 288 G HA3 -0.045 3.902 3.960 -0.021 0.000 0.213 288 G C 1.424 176.290 174.900 -0.056 0.000 1.177 288 G CA 0.565 45.653 45.100 -0.021 0.000 0.802 288 G HN 0.354 nan 8.290 nan 0.000 0.533 289 V N 2.086 121.961 119.914 -0.065 0.000 2.215 289 V HA -0.249 3.858 4.120 -0.021 0.000 0.249 289 V C 3.369 179.348 176.094 -0.191 0.000 1.054 289 V CA 2.487 64.691 62.300 -0.161 0.000 1.012 289 V CB -1.278 30.465 31.823 -0.132 0.000 0.639 289 V HN 0.477 nan 8.190 nan 0.000 0.448 290 A N 1.125 123.825 122.820 -0.201 0.000 1.881 290 A HA -0.233 4.074 4.320 -0.021 0.000 0.219 290 A C 0.829 178.333 177.584 -0.135 0.000 1.215 290 A CA 2.821 54.754 52.037 -0.173 0.000 0.648 290 A CB -2.303 16.561 19.000 -0.227 0.000 0.832 290 A HN 0.620 nan 8.150 nan 0.000 0.455 291 P HA -0.115 nan 4.420 nan 0.000 0.215 291 P C 1.680 178.918 177.300 -0.104 0.000 1.157 291 P CA 1.919 64.956 63.100 -0.106 0.000 0.868 291 P CB -0.440 31.202 31.700 -0.095 0.000 0.788 292 V N 0.370 120.219 119.914 -0.109 0.000 2.287 292 V HA -0.204 3.903 4.120 -0.021 0.000 0.248 292 V C 2.867 178.810 176.094 -0.251 0.000 1.053 292 V CA 1.948 64.170 62.300 -0.130 0.000 1.027 292 V CB -1.517 30.270 31.823 -0.061 0.000 0.646 292 V HN -0.073 nan 8.190 nan 0.000 0.447 293 V N -0.181 119.592 119.914 -0.235 0.000 2.343 293 V HA -0.271 3.836 4.120 -0.021 0.000 0.247 293 V C 2.608 178.631 176.094 -0.117 0.000 1.051 293 V CA 2.586 64.752 62.300 -0.222 0.000 1.036 293 V CB -1.087 30.742 31.823 0.010 0.000 0.654 293 V HN 0.599 nan 8.190 nan 0.000 0.451 294 T N -0.623 113.896 114.554 -0.059 0.000 2.684 294 T HA -0.243 4.094 4.350 -0.021 0.000 0.267 294 T C 1.959 176.670 174.700 0.018 0.000 1.036 294 T CA 1.950 64.048 62.100 -0.003 0.000 1.148 294 T CB -0.229 68.627 68.868 -0.020 0.000 0.863 294 T HN 0.417 nan 8.240 nan 0.000 0.436 295 E N 0.787 120.965 120.200 -0.036 0.000 2.051 295 E HA -0.065 4.272 4.350 -0.021 0.000 0.192 295 E C 2.093 178.720 176.600 0.046 0.000 0.991 295 E CA 0.877 57.277 56.400 0.000 0.000 0.799 295 E CB -0.417 29.252 29.700 -0.052 0.000 0.748 295 E HN 0.280 nan 8.360 nan 0.000 0.449 296 M N 0.030 119.567 119.600 -0.104 0.000 2.086 296 M HA -0.155 4.312 4.480 -0.021 0.000 0.261 296 M C 2.034 178.296 176.300 -0.063 0.000 1.067 296 M CA 1.506 56.715 55.300 -0.153 0.000 1.116 296 M CB -0.616 31.666 32.600 -0.531 0.000 1.348 296 M HN 0.204 nan 8.290 nan 0.000 0.407 297 L N -1.325 119.864 121.223 -0.057 0.000 2.079 297 L HA -0.249 4.078 4.340 -0.021 0.000 0.210 297 L C 2.377 179.265 176.870 0.029 0.000 1.081 297 L CA 1.601 56.431 54.840 -0.016 0.000 0.752 297 L CB -0.866 41.203 42.059 0.018 0.000 0.896 297 L HN 0.499 nan 8.230 nan 0.000 0.433 298 W N 1.591 122.854 121.300 -0.061 0.000 2.338 298 W HA -0.239 4.418 4.660 -0.005 0.000 0.304 298 W C 2.174 178.670 176.519 -0.039 0.000 1.212 298 W CA 1.685 59.005 57.345 -0.043 0.000 1.264 298 W CB -0.097 29.339 29.460 -0.041 0.000 1.142 298 W HN 0.162 nan 8.180 nan 0.000 0.512 299 D N -0.316 120.142 120.400 0.097 0.000 2.218 299 D HA -0.163 4.464 4.640 -0.021 0.000 0.204 299 D C 0.703 176.894 176.300 -0.183 0.000 0.976 299 D CA 1.312 55.285 54.000 -0.045 0.000 0.853 299 D CB -0.507 40.340 40.800 0.078 0.000 0.939 299 D HN 0.336 nan 8.370 nan 0.000 0.481 300 N N -0.700 117.908 118.700 -0.152 0.000 2.321 300 N HA 0.294 5.022 4.740 -0.021 0.000 0.242 300 N C 0.671 176.070 175.510 -0.184 0.000 1.141 300 N CA 0.256 53.220 53.050 -0.145 0.000 0.864 300 N CB 1.051 39.487 38.487 -0.086 0.000 1.100 300 N HN 0.001 nan 8.380 nan 0.000 0.510 301 G N 0.532 109.154 108.800 -0.298 0.000 2.305 301 G HA2 -0.278 3.670 3.960 -0.021 0.000 0.287 301 G HA3 -0.278 3.670 3.960 -0.021 0.000 0.287 301 G C -0.282 174.518 174.900 -0.168 0.000 1.036 301 G CA 0.508 45.436 45.100 -0.287 0.000 0.887 301 G HN 0.310 nan 8.290 nan 0.000 0.505 302 L N -1.806 119.343 121.223 -0.123 0.000 2.283 302 L HA 0.763 5.090 4.340 -0.021 0.000 0.259 302 L C 0.221 177.095 176.870 0.007 0.000 1.027 302 L CA -1.262 53.543 54.840 -0.057 0.000 0.828 302 L CB 2.017 44.035 42.059 -0.068 0.000 1.380 302 L HN 0.289 nan 8.230 nan 0.000 0.425 303 Q N -0.198 119.622 119.800 0.034 0.000 2.456 303 Q HA 0.453 4.780 4.340 -0.021 0.000 0.283 303 Q C 0.579 176.652 176.000 0.121 0.000 1.084 303 Q CA -0.896 54.958 55.803 0.084 0.000 0.801 303 Q CB 2.836 31.622 28.738 0.080 0.000 1.434 303 Q HN 0.482 nan 8.270 nan 0.000 0.419 304 I N 0.666 121.343 120.570 0.178 0.000 2.236 304 I HA -0.357 3.800 4.170 -0.021 0.000 0.249 304 I C 2.171 178.474 176.117 0.310 0.000 1.102 304 I CA 2.140 63.633 61.300 0.322 0.000 1.365 304 I CB -0.427 37.713 38.000 0.233 0.000 1.051 304 I HN 0.742 nan 8.210 nan 0.000 0.420 305 S N -0.366 115.441 115.700 0.178 0.000 2.547 305 S HA -0.121 4.336 4.470 -0.021 0.000 0.235 305 S C 1.190 175.856 174.600 0.110 0.000 0.980 305 S CA 0.914 59.201 58.200 0.144 0.000 0.941 305 S CB -0.305 62.951 63.200 0.093 0.000 0.763 305 S HN 0.407 nan 8.310 nan 0.000 0.532 306 D N 0.893 121.342 120.400 0.081 0.000 2.349 306 D HA 0.235 4.862 4.640 -0.021 0.000 0.214 306 D C -0.096 176.182 176.300 -0.037 0.000 1.063 306 D CA 0.023 54.033 54.000 0.017 0.000 0.847 306 D CB 0.151 40.944 40.800 -0.012 0.000 0.933 306 D HN 0.379 nan 8.370 nan 0.000 0.513 307 I N 1.880 122.435 120.570 -0.026 0.000 2.325 307 I HA 0.056 4.213 4.170 -0.021 0.000 0.291 307 I C 1.246 177.255 176.117 -0.180 0.000 1.019 307 I CA -0.333 60.819 61.300 -0.248 0.000 1.302 307 I CB 1.244 38.852 38.000 -0.654 0.000 1.401 307 I HN -0.211 nan 8.210 nan 0.000 0.485 308 D N 5.444 125.717 120.400 -0.211 0.000 2.149 308 D HA 0.039 4.666 4.640 -0.021 0.000 0.201 308 D C 0.462 176.700 176.300 -0.105 0.000 0.972 308 D CA 1.309 55.246 54.000 -0.104 0.000 0.835 308 D CB 0.651 41.396 40.800 -0.092 0.000 0.966 308 D HN 0.328 nan 8.370 nan 0.000 0.476 309 L N -0.282 120.775 121.223 -0.277 0.000 2.365 309 L HA 0.380 4.707 4.340 -0.021 0.000 0.273 309 L C -1.292 175.357 176.870 -0.368 0.000 1.000 309 L CA -0.814 53.925 54.840 -0.167 0.000 0.819 309 L CB 2.213 44.252 42.059 -0.033 0.000 1.284 309 L HN -0.108 nan 8.230 nan 0.000 0.418 310 W N 2.291 123.629 121.300 0.063 0.000 2.443 310 W HA 0.543 5.194 4.660 -0.015 0.000 0.303 310 W C 0.026 176.551 176.519 0.009 0.000 0.991 310 W CA -0.481 56.890 57.345 0.042 0.000 1.522 310 W CB 1.632 31.117 29.460 0.041 0.000 1.315 310 W HN 0.493 nan 8.180 nan 0.000 0.419 311 A N 4.601 127.542 122.820 0.202 0.000 2.981 311 A HA 0.355 4.662 4.320 -0.021 0.000 0.280 311 A C 0.039 177.560 177.584 -0.105 0.000 1.743 311 A CA -0.103 51.990 52.037 0.093 0.000 1.430 311 A CB -0.723 18.352 19.000 0.125 0.000 1.085 311 A HN 0.593 nan 8.150 nan 0.000 0.597 312 I N 1.809 122.277 120.570 -0.170 0.000 2.416 312 I HA 0.047 4.204 4.170 -0.021 0.000 0.288 312 I C 0.807 176.794 176.117 -0.216 0.000 1.051 312 I CA -0.612 60.443 61.300 -0.409 0.000 1.375 312 I CB 0.574 38.404 38.000 -0.283 0.000 1.407 312 I HN 0.642 nan 8.210 nan 0.000 0.516 313 H N 9.490 128.407 119.070 -0.254 0.000 3.145 313 H HA 0.049 4.592 4.556 -0.022 0.000 0.288 313 H C -1.949 173.338 175.328 -0.069 0.000 0.969 313 H CA -1.596 54.390 56.048 -0.104 0.000 1.444 313 H CB 0.494 30.231 29.762 -0.041 0.000 1.500 313 H HN 0.266 nan 8.280 nan 0.000 0.552 314 P HA 0.074 nan 4.420 nan 0.000 0.226 314 P C 0.635 177.546 177.300 -0.649 0.000 1.783 314 P CA 0.215 63.009 63.100 -0.509 0.000 0.980 314 P CB -0.182 31.353 31.700 -0.274 0.000 1.967 315 G N 0.343 108.725 108.800 -0.697 0.000 2.920 315 G HA2 0.368 4.315 3.960 -0.021 0.000 0.208 315 G HA3 0.368 4.315 3.960 -0.021 0.000 0.208 315 G C 0.646 175.429 174.900 -0.194 0.000 1.159 315 G CA 0.296 45.188 45.100 -0.347 0.000 0.784 315 G HN 0.682 nan 8.290 nan 0.000 0.535 316 G N -1.037 107.630 108.800 -0.221 0.000 2.345 316 G HA2 0.281 4.228 3.960 -0.021 0.000 0.310 316 G HA3 0.281 4.228 3.960 -0.021 0.000 0.310 316 G C -2.083 172.734 174.900 -0.139 0.000 1.476 316 G CA -0.087 44.918 45.100 -0.159 0.000 0.978 316 G HN -0.119 nan 8.290 nan 0.000 0.656 317 P HA -0.160 nan 4.420 nan 0.000 0.213 317 P C 1.474 178.822 177.300 0.079 0.000 1.170 317 P CA 1.673 64.875 63.100 0.170 0.000 0.902 317 P CB 0.032 31.886 31.700 0.255 0.000 0.789 318 K N -0.660 119.757 120.400 0.029 0.000 2.286 318 K HA -0.109 4.198 4.320 -0.021 0.000 0.203 318 K C 2.272 178.859 176.600 -0.023 0.000 1.045 318 K CA 1.166 57.456 56.287 0.004 0.000 0.935 318 K CB -0.510 31.970 32.500 -0.034 0.000 0.737 318 K HN 0.272 nan 8.250 nan 0.000 0.460 319 I N 0.401 120.936 120.570 -0.057 0.000 2.400 319 I HA -0.187 3.970 4.170 -0.021 0.000 0.248 319 I C 2.192 178.295 176.117 -0.023 0.000 1.109 319 I CA 0.885 62.162 61.300 -0.039 0.000 1.425 319 I CB -0.171 37.822 38.000 -0.011 0.000 1.094 319 I HN 0.055 nan 8.210 nan 0.000 0.425 320 I N 0.756 121.207 120.570 -0.199 0.000 2.163 320 I HA -0.268 3.889 4.170 -0.021 0.000 0.240 320 I C 2.632 178.689 176.117 -0.100 0.000 1.081 320 I CA 1.402 62.494 61.300 -0.347 0.000 1.353 320 I CB -0.484 36.841 38.000 -1.124 0.000 1.054 320 I HN 0.281 nan 8.210 nan 0.000 0.407 321 E N 0.849 121.063 120.200 0.025 0.000 2.048 321 E HA -0.312 4.025 4.350 -0.021 0.000 0.202 321 E C 2.194 178.875 176.600 0.135 0.000 1.021 321 E CA 1.698 58.220 56.400 0.205 0.000 0.825 321 E CB 0.038 29.873 29.700 0.224 0.000 0.756 321 E HN 0.387 nan 8.360 nan 0.000 0.454 322 Q N -0.128 119.733 119.800 0.102 0.000 2.297 322 Q HA -0.020 4.307 4.340 -0.021 0.000 0.204 322 Q C 2.139 178.260 176.000 0.203 0.000 0.962 322 Q CA 0.705 56.596 55.803 0.146 0.000 0.879 322 Q CB 0.006 28.803 28.738 0.099 0.000 0.947 322 Q HN 0.150 nan 8.270 nan 0.000 0.462 323 S N -0.287 115.522 115.700 0.181 0.000 2.387 323 S HA -0.056 4.401 4.470 -0.021 0.000 0.226 323 S C 1.918 176.619 174.600 0.168 0.000 1.026 323 S CA 0.665 59.026 58.200 0.268 0.000 0.972 323 S CB 0.156 63.600 63.200 0.407 0.000 0.814 323 S HN 0.159 nan 8.310 nan 0.000 0.477 324 V N 1.553 121.530 119.914 0.104 0.000 2.453 324 V HA -0.040 4.067 4.120 -0.021 0.000 0.247 324 V C 2.477 178.601 176.094 0.049 0.000 1.048 324 V CA 1.727 64.044 62.300 0.029 0.000 1.049 324 V CB -0.599 31.268 31.823 0.072 0.000 0.672 324 V HN 0.383 nan 8.190 nan 0.000 0.457 325 R N 0.037 120.619 120.500 0.136 0.000 2.066 325 R HA -0.164 4.163 4.340 -0.021 0.000 0.232 325 R C 2.681 179.136 176.300 0.259 0.000 1.131 325 R CA 1.706 57.925 56.100 0.200 0.000 0.955 325 R CB -0.474 29.962 30.300 0.227 0.000 0.851 325 R HN 0.467 nan 8.270 nan 0.000 0.432 326 S N 0.478 116.311 115.700 0.222 0.000 2.359 326 S HA -0.141 4.316 4.470 -0.021 0.000 0.223 326 S C 1.839 176.368 174.600 -0.119 0.000 1.039 326 S CA 1.464 59.590 58.200 -0.123 0.000 1.042 326 S CB -0.238 62.842 63.200 -0.200 0.000 0.915 326 S HN 0.392 nan 8.310 nan 0.000 0.439 327 L N 0.829 121.988 121.223 -0.107 0.000 2.465 327 L HA 0.140 4.467 4.340 -0.021 0.000 0.224 327 L C 1.683 178.480 176.870 -0.122 0.000 1.145 327 L CA 0.455 55.190 54.840 -0.175 0.000 0.834 327 L CB -0.855 40.964 42.059 -0.400 0.000 0.944 327 L HN 0.617 nan 8.230 nan 0.000 0.451 328 G N 1.201 109.970 108.800 -0.052 0.000 2.273 328 G HA2 -0.287 3.660 3.960 -0.021 0.000 0.280 328 G HA3 -0.287 3.660 3.960 -0.021 0.000 0.280 328 G C 0.104 174.982 174.900 -0.037 0.000 1.047 328 G CA 0.288 45.380 45.100 -0.012 0.000 0.869 328 G HN 0.345 nan 8.290 nan 0.000 0.502 329 I N -0.459 120.057 120.570 -0.090 0.000 2.947 329 I HA 0.521 4.678 4.170 -0.021 0.000 0.314 329 I C 1.177 177.281 176.117 -0.023 0.000 1.028 329 I CA -0.872 60.377 61.300 -0.086 0.000 1.077 329 I CB 1.619 39.473 38.000 -0.244 0.000 1.274 329 I HN 0.161 nan 8.210 nan 0.000 0.485 330 S N 1.498 117.207 115.700 0.015 0.000 2.560 330 S HA 0.177 4.634 4.470 -0.021 0.000 0.284 330 S C 1.140 175.779 174.600 0.064 0.000 1.327 330 S CA 0.080 58.306 58.200 0.044 0.000 1.055 330 S CB 1.052 64.289 63.200 0.062 0.000 0.868 330 S HN 0.680 nan 8.310 nan 0.000 0.506 331 A N 4.332 127.198 122.820 0.077 0.000 1.978 331 A HA -0.116 4.191 4.320 -0.021 0.000 0.220 331 A C 1.894 179.574 177.584 0.159 0.000 1.170 331 A CA 1.949 54.062 52.037 0.126 0.000 0.636 331 A CB -0.792 18.258 19.000 0.083 0.000 0.810 331 A HN 0.973 nan 8.150 nan 0.000 0.448 332 E N -0.164 120.104 120.200 0.113 0.000 2.153 332 E HA -0.111 4.226 4.350 -0.021 0.000 0.194 332 E C 1.537 178.233 176.600 0.160 0.000 0.988 332 E CA 0.803 57.277 56.400 0.123 0.000 0.811 332 E CB -0.286 29.467 29.700 0.088 0.000 0.746 332 E HN 0.592 nan 8.360 nan 0.000 0.466 333 L N 0.182 121.501 121.223 0.160 0.000 2.642 333 L HA -0.065 4.262 4.340 -0.021 0.000 0.236 333 L C 1.279 178.289 176.870 0.234 0.000 1.169 333 L CA 0.164 55.132 54.840 0.212 0.000 0.851 333 L CB -0.099 42.105 42.059 0.242 0.000 0.968 333 L HN 0.090 nan 8.230 nan 0.000 0.453 334 A N -1.392 121.560 122.820 0.221 0.000 2.701 334 A HA 0.532 4.839 4.320 -0.021 0.000 0.297 334 A C 1.700 179.464 177.584 0.300 0.000 1.197 334 A CA 0.451 52.609 52.037 0.201 0.000 0.963 334 A CB 0.078 19.160 19.000 0.137 0.000 1.175 334 A HN 0.245 nan 8.150 nan 0.000 0.531 335 A N 0.141 123.123 122.820 0.270 0.000 1.845 335 A HA -0.159 4.148 4.320 -0.021 0.000 0.215 335 A C 2.009 179.729 177.584 0.228 0.000 1.195 335 A CA 1.936 54.130 52.037 0.262 0.000 0.616 335 A CB -0.487 18.619 19.000 0.177 0.000 0.832 335 A HN 0.496 nan 8.150 nan 0.000 0.443 336 Q N 0.281 120.184 119.800 0.171 0.000 2.077 336 Q HA -0.134 4.193 4.340 -0.021 0.000 0.206 336 Q C 2.414 178.491 176.000 0.129 0.000 0.989 336 Q CA 2.087 57.977 55.803 0.145 0.000 0.853 336 Q CB -0.555 28.257 28.738 0.124 0.000 0.907 336 Q HN 0.610 nan 8.270 nan 0.000 0.418 337 S N -0.349 115.394 115.700 0.071 0.000 2.353 337 S HA -0.177 4.280 4.470 -0.021 0.000 0.222 337 S C 1.476 176.060 174.600 -0.028 0.000 1.035 337 S CA 1.277 59.449 58.200 -0.047 0.000 1.025 337 S CB -0.581 62.496 63.200 -0.205 0.000 0.902 337 S HN 0.488 nan 8.310 nan 0.000 0.440 338 W N 1.626 122.948 121.300 0.038 0.000 2.350 338 W HA -0.162 4.486 4.660 -0.020 0.000 0.289 338 W C 2.238 178.775 176.519 0.029 0.000 1.215 338 W CA 0.905 58.264 57.345 0.023 0.000 1.236 338 W CB -0.314 29.159 29.460 0.021 0.000 1.130 338 W HN 0.387 nan 8.180 nan 0.000 0.541 339 D N -0.494 120.068 120.400 0.271 0.000 2.091 339 D HA -0.176 4.451 4.640 -0.021 0.000 0.199 339 D C 2.075 178.483 176.300 0.181 0.000 0.980 339 D CA 1.680 55.795 54.000 0.191 0.000 0.831 339 D CB -0.344 40.558 40.800 0.170 0.000 0.987 339 D HN -0.129 nan 8.370 nan 0.000 0.460 340 V N 1.145 121.188 119.914 0.214 0.000 2.252 340 V HA -0.222 3.885 4.120 -0.021 0.000 0.249 340 V C 2.538 178.759 176.094 0.212 0.000 1.056 340 V CA 1.460 63.945 62.300 0.308 0.000 1.022 340 V CB -0.664 31.305 31.823 0.244 0.000 0.641 340 V HN 0.428 nan 8.190 nan 0.000 0.445 341 L N 0.242 121.527 121.223 0.104 0.000 2.187 341 L HA -0.175 4.152 4.340 -0.021 0.000 0.213 341 L C 2.383 179.297 176.870 0.073 0.000 1.100 341 L CA 2.555 57.428 54.840 0.053 0.000 0.765 341 L CB -1.012 41.047 42.059 -0.000 0.000 0.904 341 L HN 0.386 nan 8.230 nan 0.000 0.437 342 A N -0.008 122.870 122.820 0.097 0.000 1.898 342 A HA -0.148 4.159 4.320 -0.021 0.000 0.214 342 A C 2.280 179.831 177.584 -0.055 0.000 1.183 342 A CA 1.069 53.134 52.037 0.047 0.000 0.622 342 A CB -0.288 18.753 19.000 0.069 0.000 0.824 342 A HN 0.467 nan 8.150 nan 0.000 0.444 343 R N -2.344 118.068 120.500 -0.146 0.000 2.173 343 R HA 0.181 4.508 4.340 -0.021 0.000 0.208 343 R C 0.544 176.422 176.300 -0.702 0.000 1.035 343 R CA 1.037 56.850 56.100 -0.479 0.000 1.004 343 R CB -0.013 29.854 30.300 -0.723 0.000 0.917 343 R HN 0.548 nan 8.270 nan 0.000 0.462 344 F N -0.812 119.140 119.950 0.002 0.000 2.817 344 F HA 0.383 4.898 4.527 -0.021 0.000 0.333 344 F C 1.266 177.027 175.800 -0.064 0.000 1.085 344 F CA 0.172 58.140 58.000 -0.053 0.000 1.170 344 F CB 0.712 39.613 39.000 -0.165 0.000 1.066 344 F HN 0.118 nan 8.300 nan 0.000 0.564 345 G N 1.670 110.520 108.800 0.083 0.000 2.562 345 G HA2 -0.342 3.605 3.960 -0.021 0.000 0.250 345 G HA3 -0.342 3.605 3.960 -0.021 0.000 0.250 345 G C -0.502 174.402 174.900 0.007 0.000 1.269 345 G CA -0.123 44.991 45.100 0.023 0.000 0.919 345 G HN 0.404 nan 8.290 nan 0.000 0.574 346 N N 1.137 119.835 118.700 -0.004 0.000 2.527 346 N HA 0.546 5.273 4.740 -0.021 0.000 0.236 346 N C 0.939 176.552 175.510 0.171 0.000 0.999 346 N CA -0.157 52.920 53.050 0.045 0.000 0.935 346 N CB 0.130 38.625 38.487 0.013 0.000 1.132 346 N HN 0.635 nan 8.380 nan 0.000 0.511 347 M N 2.895 122.534 119.600 0.064 0.000 3.007 347 M HA 0.232 4.699 4.480 -0.021 0.000 0.288 347 M C -0.297 176.025 176.300 0.037 0.000 1.246 347 M CA -0.607 54.705 55.300 0.020 0.000 1.040 347 M CB -0.296 32.220 32.600 -0.140 0.000 1.254 347 M HN 0.178 nan 8.290 nan 0.000 0.517 348 L N 0.000 121.301 121.223 0.130 0.000 6.780 348 L HA -0.403 3.924 4.340 -0.021 0.000 0.053 348 L C 1.957 178.847 176.870 0.033 0.000 1.778 348 L CA 2.412 57.301 54.840 0.082 0.000 1.657 348 L CB -1.943 40.082 42.059 -0.057 0.000 2.738 348 L HN 0.760 nan 8.230 nan 0.000 1.065 349 S N -1.493 114.185 115.700 -0.038 0.000 2.440 349 S HA -0.149 4.308 4.470 -0.021 0.000 0.240 349 S C 1.544 176.145 174.600 0.001 0.000 1.014 349 S CA 1.631 59.799 58.200 -0.053 0.000 0.980 349 S CB -0.655 62.527 63.200 -0.029 0.000 0.775 349 S HN 0.394 nan 8.310 nan 0.000 0.499 350 V N 1.590 121.521 119.914 0.028 0.000 2.379 350 V HA -0.101 4.006 4.120 -0.021 0.000 0.245 350 V C 2.827 178.979 176.094 0.098 0.000 1.044 350 V CA 1.731 64.069 62.300 0.063 0.000 1.036 350 V CB -1.309 30.527 31.823 0.021 0.000 0.664 350 V HN 0.547 nan 8.190 nan 0.000 0.453 351 S N 0.478 116.202 115.700 0.040 0.000 2.381 351 S HA -0.302 4.155 4.470 -0.021 0.000 0.230 351 S C 1.938 176.638 174.600 0.166 0.000 1.052 351 S CA 2.136 60.371 58.200 0.059 0.000 1.068 351 S CB -0.604 62.666 63.200 0.117 0.000 0.918 351 S HN 0.399 nan 8.310 nan 0.000 0.448 352 L N 1.702 123.033 121.223 0.181 0.000 1.997 352 L HA -0.144 4.183 4.340 -0.021 0.000 0.216 352 L C 2.023 178.932 176.870 0.064 0.000 1.074 352 L CA 1.719 56.622 54.840 0.105 0.000 0.763 352 L CB -0.700 41.372 42.059 0.023 0.000 0.890 352 L HN 0.361 nan 8.230 nan 0.000 0.434 353 I N -2.060 118.556 120.570 0.077 0.000 2.361 353 I HA -0.323 3.834 4.170 -0.021 0.000 0.251 353 I C 2.203 178.353 176.117 0.055 0.000 1.133 353 I CA 0.984 62.306 61.300 0.035 0.000 1.413 353 I CB -0.393 37.627 38.000 0.034 0.000 1.073 353 I HN 0.164 nan 8.210 nan 0.000 0.424 354 F N 0.642 120.543 119.950 -0.081 0.000 2.134 354 F HA -0.178 4.335 4.527 -0.022 0.000 0.299 354 F C 2.467 178.243 175.800 -0.041 0.000 1.097 354 F CA 1.327 59.269 58.000 -0.096 0.000 1.264 354 F CB -0.887 38.021 39.000 -0.154 0.000 1.001 354 F HN -0.201 nan 8.300 nan 0.000 0.479 355 V N 0.057 120.073 119.914 0.170 0.000 2.343 355 V HA -0.303 3.804 4.120 -0.021 0.000 0.247 355 V C 2.494 178.607 176.094 0.033 0.000 1.051 355 V CA 1.604 63.964 62.300 0.099 0.000 1.036 355 V CB -0.710 31.154 31.823 0.069 0.000 0.654 355 V HN 0.323 nan 8.190 nan 0.000 0.451 356 L N -0.115 121.089 121.223 -0.030 0.000 2.012 356 L HA -0.243 4.084 4.340 -0.021 0.000 0.210 356 L C 2.660 179.479 176.870 -0.085 0.000 1.073 356 L CA 2.274 57.046 54.840 -0.113 0.000 0.748 356 L CB -0.353 41.573 42.059 -0.222 0.000 0.891 356 L HN 0.498 nan 8.230 nan 0.000 0.431 357 E N -0.755 119.389 120.200 -0.093 0.000 2.049 357 E HA -0.273 4.064 4.350 -0.021 0.000 0.198 357 E C 1.842 178.412 176.600 -0.049 0.000 1.007 357 E CA 2.327 58.666 56.400 -0.103 0.000 0.809 357 E CB -0.017 29.570 29.700 -0.188 0.000 0.749 357 E HN 0.470 nan 8.360 nan 0.000 0.450 358 T N 1.215 115.763 114.554 -0.011 0.000 2.597 358 T HA -0.250 4.087 4.350 -0.021 0.000 0.267 358 T C 1.896 176.617 174.700 0.034 0.000 1.053 358 T CA 2.184 64.303 62.100 0.032 0.000 1.165 358 T CB -0.287 68.626 68.868 0.075 0.000 0.863 358 T HN 0.273 nan 8.240 nan 0.000 0.427 359 M N 0.530 120.155 119.600 0.041 0.000 2.144 359 M HA -0.104 4.364 4.480 -0.021 0.000 0.260 359 M C 2.411 178.737 176.300 0.043 0.000 1.067 359 M CA 1.273 56.609 55.300 0.060 0.000 1.095 359 M CB -0.687 31.968 32.600 0.092 0.000 1.365 359 M HN 0.113 nan 8.290 nan 0.000 0.406 360 V N 0.049 119.970 119.914 0.012 0.000 2.548 360 V HA -0.212 3.895 4.120 -0.021 0.000 0.249 360 V C 2.120 178.217 176.094 0.005 0.000 1.055 360 V CA 1.562 63.864 62.300 0.004 0.000 1.065 360 V CB -0.614 31.193 31.823 -0.027 0.000 0.681 360 V HN 0.526 nan 8.190 nan 0.000 0.462 361 Q N 0.307 120.108 119.800 0.003 0.000 2.245 361 Q HA -0.016 4.311 4.340 -0.021 0.000 0.201 361 Q C 0.691 176.701 176.000 0.017 0.000 0.955 361 Q CA 0.577 56.383 55.803 0.005 0.000 0.870 361 Q CB 0.199 28.938 28.738 0.002 0.000 0.945 361 Q HN 0.804 nan 8.270 nan 0.000 0.461 362 Q N -0.486 119.331 119.800 0.028 0.000 2.285 362 Q HA 0.688 5.015 4.340 -0.021 0.000 0.269 362 Q C -1.417 174.606 176.000 0.039 0.000 1.030 362 Q CA -0.780 55.042 55.803 0.033 0.000 0.788 362 Q CB 1.746 30.507 28.738 0.039 0.000 1.266 362 Q HN -0.004 nan 8.270 nan 0.000 0.438 363 A N 2.566 125.407 122.820 0.034 0.000 2.425 363 A HA 0.184 4.491 4.320 -0.021 0.000 0.249 363 A C 0.811 178.420 177.584 0.041 0.000 1.084 363 A CA -0.216 51.843 52.037 0.036 0.000 0.781 363 A CB 0.301 19.317 19.000 0.028 0.000 1.019 363 A HN 0.900 nan 8.150 nan 0.000 0.490 364 E N 1.327 121.553 120.200 0.045 0.000 2.474 364 E HA 0.064 4.401 4.350 -0.021 0.000 0.194 364 E C 0.392 177.017 176.600 0.041 0.000 1.041 364 E CA 0.887 57.317 56.400 0.050 0.000 0.874 364 E CB -0.376 29.361 29.700 0.061 0.000 0.914 364 E HN 0.711 nan 8.360 nan 0.000 0.498 365 S N -1.280 114.439 115.700 0.031 0.000 2.843 365 S HA 0.733 5.190 4.470 -0.021 0.000 0.301 365 S C 0.136 174.748 174.600 0.020 0.000 1.206 365 S CA -0.337 57.878 58.200 0.025 0.000 0.875 365 S CB 0.870 64.082 63.200 0.020 0.000 1.248 365 S HN 0.147 nan 8.310 nan 0.000 0.555 366 A N 0.248 123.077 122.820 0.016 0.000 2.431 366 A HA 0.358 4.665 4.320 -0.021 0.000 0.239 366 A C 0.601 178.190 177.584 0.009 0.000 1.230 366 A CA -0.376 51.669 52.037 0.013 0.000 0.928 366 A CB -0.386 18.622 19.000 0.012 0.000 1.006 366 A HN 0.719 nan 8.150 nan 0.000 0.520 367 K N 0.573 120.977 120.400 0.006 0.000 2.270 367 K HA 0.632 4.940 4.320 -0.021 0.000 0.276 367 K C 0.077 176.677 176.600 0.001 0.000 1.023 367 K CA 0.049 56.336 56.287 0.001 0.000 0.955 367 K CB 1.008 33.506 32.500 -0.004 0.000 0.975 367 K HN 0.067 nan 8.250 nan 0.000 0.471 368 A N 4.154 126.973 122.820 -0.000 0.000 2.462 368 A HA 0.317 4.625 4.320 -0.021 0.000 0.243 368 A C 0.279 177.862 177.584 -0.002 0.000 1.076 368 A CA -0.522 51.515 52.037 0.001 0.000 0.773 368 A CB -0.523 18.477 19.000 -0.000 0.000 1.010 368 A HN 0.910 nan 8.150 nan 0.000 0.493 369 I N 0.808 121.379 120.570 0.002 0.000 8.479 369 I HA -0.194 3.963 4.170 -0.021 0.000 0.126 369 I C -0.005 176.104 176.117 -0.013 0.000 1.851 369 I CA 0.309 61.608 61.300 -0.002 0.000 2.049 369 I CB -1.350 36.644 38.000 -0.010 0.000 3.827 369 I HN 0.616 nan 8.210 nan 0.000 0.173 370 S N 4.905 120.599 115.700 -0.009 0.000 2.454 370 S HA 0.581 5.038 4.470 -0.021 0.000 0.306 370 S C 0.030 174.574 174.600 -0.093 0.000 1.100 370 S CA -0.640 57.538 58.200 -0.036 0.000 1.087 370 S CB 2.063 65.260 63.200 -0.005 0.000 1.019 370 S HN 0.568 nan 8.310 nan 0.000 0.480 371 T N 2.504 116.955 114.554 -0.170 0.000 2.875 371 T HA 0.736 5.073 4.350 -0.021 0.000 0.284 371 T C 0.367 174.750 174.700 -0.528 0.000 0.995 371 T CA -0.456 61.459 62.100 -0.308 0.000 1.060 371 T CB 1.325 70.042 68.868 -0.252 0.000 0.967 371 T HN 0.790 nan 8.240 nan 0.000 0.476 372 G N 0.654 108.869 108.800 -0.975 0.000 2.698 372 G HA2 0.587 4.534 3.960 -0.021 0.000 0.293 372 G HA3 0.587 4.534 3.960 -0.021 0.000 0.293 372 G C -1.725 172.288 174.900 -1.478 0.000 1.437 372 G CA -0.507 43.822 45.100 -1.285 0.000 0.852 372 G HN 0.685 nan 8.290 nan 0.000 0.499 373 V N 0.107 119.509 119.914 -0.853 0.000 2.628 373 V HA 0.852 4.959 4.120 -0.021 0.000 0.306 373 V C 0.325 176.558 176.094 0.231 0.000 1.045 373 V CA -0.450 61.707 62.300 -0.239 0.000 0.905 373 V CB 1.416 33.112 31.823 -0.211 0.000 0.997 373 V HN 1.333 nan 8.190 nan 0.000 0.436 374 A N 4.552 127.648 122.820 0.460 0.000 2.386 374 A HA 1.056 5.363 4.320 -0.021 0.000 0.311 374 A C -1.143 176.598 177.584 0.262 0.000 1.068 374 A CA -0.485 51.720 52.037 0.280 0.000 0.743 374 A CB 1.578 20.707 19.000 0.215 0.000 1.258 374 A HN 1.395 nan 8.150 nan 0.000 0.429 375 F N -1.214 118.789 119.950 0.088 0.000 2.708 375 F HA 0.844 5.357 4.527 -0.024 0.000 0.309 375 F C -0.479 175.182 175.800 -0.232 0.000 1.120 375 F CA -0.578 57.366 58.000 -0.094 0.000 0.978 375 F CB 0.700 39.732 39.000 0.054 0.000 1.283 375 F HN 1.130 nan 8.300 nan 0.000 0.439 376 A N 1.322 124.055 122.820 -0.146 0.000 2.504 376 A HA 0.922 5.229 4.320 -0.021 0.000 0.285 376 A C -2.259 174.930 177.584 -0.658 0.000 1.261 376 A CA -0.867 50.962 52.037 -0.347 0.000 0.741 376 A CB 1.331 20.144 19.000 -0.311 0.000 1.327 376 A HN 0.692 nan 8.150 nan 0.000 0.441 377 F N -0.148 119.845 119.950 0.072 0.000 2.493 377 F HA 0.633 5.149 4.527 -0.019 0.000 0.329 377 F C 0.794 176.592 175.800 -0.004 0.000 1.126 377 F CA -0.272 57.767 58.000 0.065 0.000 0.937 377 F CB 2.260 41.334 39.000 0.123 0.000 1.146 377 F HN 0.788 nan 8.300 nan 0.000 0.442 378 G N 1.939 110.818 108.800 0.131 0.000 2.644 378 G HA2 0.705 4.652 3.960 -0.021 0.000 0.307 378 G HA3 0.705 4.652 3.960 -0.021 0.000 0.307 378 G C -2.992 171.943 174.900 0.059 0.000 1.250 378 G CA -2.180 42.952 45.100 0.053 0.000 0.996 378 G HN 0.286 nan 8.290 nan 0.000 0.489 379 P HA 0.092 nan 4.420 nan 0.000 0.267 379 P C 0.971 178.279 177.300 0.013 0.000 1.201 379 P CA 1.613 64.715 63.100 0.004 0.000 0.775 379 P CB 0.950 32.632 31.700 -0.030 0.000 0.854 380 G N 0.671 109.473 108.800 0.003 0.000 2.253 380 G HA2 -0.274 3.673 3.960 -0.021 0.000 0.251 380 G HA3 -0.274 3.673 3.960 -0.021 0.000 0.251 380 G C 0.085 174.970 174.900 -0.024 0.000 0.998 380 G CA -0.097 44.995 45.100 -0.012 0.000 0.621 380 G HN 0.737 nan 8.290 nan 0.000 0.524 381 V N 0.004 119.928 119.914 0.015 0.000 4.139 381 V HA -0.145 3.962 4.120 -0.021 0.000 0.423 381 V C 0.381 176.518 176.094 0.071 0.000 0.673 381 V CA 1.468 63.800 62.300 0.053 0.000 1.778 381 V CB -1.862 29.938 31.823 -0.037 0.000 2.178 381 V HN 1.226 nan 8.190 nan 0.000 0.486 382 T N 4.220 118.841 114.554 0.112 0.000 2.824 382 T HA 0.639 4.977 4.350 -0.021 0.000 0.282 382 T C -0.063 174.707 174.700 0.115 0.000 0.993 382 T CA -0.653 61.498 62.100 0.085 0.000 0.967 382 T CB 2.197 71.087 68.868 0.037 0.000 0.960 382 T HN 0.434 nan 8.240 nan 0.000 0.441 383 V N 3.151 123.123 119.914 0.097 0.000 2.406 383 V HA 0.435 4.542 4.120 -0.021 0.000 0.272 383 V C 0.090 176.137 176.094 -0.079 0.000 1.043 383 V CA -0.514 61.795 62.300 0.014 0.000 0.915 383 V CB 1.024 32.900 31.823 0.089 0.000 0.988 383 V HN 0.774 nan 8.190 nan 0.000 0.466 384 E N 2.907 122.984 120.200 -0.205 0.000 2.176 384 E HA 0.760 5.097 4.350 -0.021 0.000 0.267 384 E C 0.145 176.465 176.600 -0.467 0.000 0.893 384 E CA 0.125 56.343 56.400 -0.304 0.000 0.761 384 E CB 1.806 31.389 29.700 -0.196 0.000 1.133 384 E HN 0.883 nan 8.360 nan 0.000 0.409 385 G N 1.949 110.174 108.800 -0.958 0.000 2.634 385 G HA2 0.681 4.629 3.960 -0.021 0.000 0.309 385 G HA3 0.681 4.629 3.960 -0.021 0.000 0.309 385 G C -1.319 173.100 174.900 -0.801 0.000 1.299 385 G CA -0.557 44.017 45.100 -0.876 0.000 0.798 385 G HN 0.537 nan 8.290 nan 0.000 0.490 386 M N -1.355 118.211 119.600 -0.058 0.000 2.643 386 M HA 0.741 5.209 4.480 -0.021 0.000 0.276 386 M C -2.133 174.428 176.300 0.436 0.000 1.200 386 M CA -0.936 54.518 55.300 0.256 0.000 0.863 386 M CB 2.133 34.812 32.600 0.132 0.000 1.711 386 M HN 0.744 nan 8.290 nan 0.000 0.492 387 L N 3.309 124.723 121.223 0.318 0.000 2.282 387 L HA 0.887 5.214 4.340 -0.021 0.000 0.288 387 L C -1.583 175.368 176.870 0.135 0.000 1.033 387 L CA -0.075 54.831 54.840 0.110 0.000 0.807 387 L CB 0.971 43.053 42.059 0.039 0.000 1.209 387 L HN 0.756 nan 8.230 nan 0.000 0.423 388 F N 1.216 121.156 119.950 -0.016 0.000 2.650 388 F HA 0.811 5.323 4.527 -0.025 0.000 0.320 388 F C -1.119 174.656 175.800 -0.042 0.000 1.091 388 F CA -1.013 56.972 58.000 -0.024 0.000 0.962 388 F CB 1.280 40.267 39.000 -0.022 0.000 1.363 388 F HN 0.292 nan 8.300 nan 0.000 0.482 389 D N 1.271 121.781 120.400 0.185 0.000 2.646 389 D HA 0.524 5.151 4.640 -0.021 0.000 0.245 389 D C -0.976 175.421 176.300 0.162 0.000 1.099 389 D CA -0.128 53.921 54.000 0.081 0.000 0.849 389 D CB 2.565 43.380 40.800 0.026 0.000 1.448 389 D HN 0.592 nan 8.370 nan 0.000 0.489 390 I N 3.126 123.774 120.570 0.129 0.000 2.359 390 I HA 0.254 4.411 4.170 -0.021 0.000 0.284 390 I C -0.206 175.943 176.117 0.053 0.000 1.018 390 I CA -0.905 60.461 61.300 0.109 0.000 1.173 390 I CB 1.100 39.176 38.000 0.127 0.000 1.326 390 I HN 0.170 nan 8.210 nan 0.000 0.462 391 I N 7.500 128.093 120.570 0.040 0.000 2.664 391 I HA -0.003 4.154 4.170 -0.021 0.000 0.284 391 I C 1.563 177.692 176.117 0.020 0.000 1.154 391 I CA 0.569 61.883 61.300 0.024 0.000 1.402 391 I CB 0.064 38.075 38.000 0.019 0.000 1.395 391 I HN 0.478 nan 8.210 nan 0.000 0.545 392 R N 5.960 126.470 120.500 0.016 0.000 2.128 392 R HA 0.238 4.565 4.340 -0.021 0.000 0.211 392 R C 0.434 176.740 176.300 0.010 0.000 1.067 392 R CA 0.515 56.623 56.100 0.014 0.000 1.010 392 R CB -0.143 30.164 30.300 0.013 0.000 0.922 392 R HN 0.763 nan 8.270 nan 0.000 0.457 393 R N 0.000 120.504 120.500 0.007 0.000 2.786 393 R HA 0.000 4.327 4.340 -0.021 0.000 0.208 393 R CA 0.000 56.103 56.100 0.005 0.000 0.921 393 R CB 0.000 30.303 30.300 0.005 0.000 0.687 393 R HN 0.000 nan 8.270 nan 0.000 0.535