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 1ce8_1_B DATA FIRST_RESID 2 DATA SEQUENCE IKSALLVLED GTQFHGRAIG ATGSAVGEVV FNTSMTGYQE ILTDPSYSRQ DATA SEQUENCE IVTLTYPHIG NVGTNDADEE SSQVHAQGLV IRDLPLIASN FRNTEDLSSY DATA SEQUENCE LKRHNIVAIA DIDTRKLTRL LREKGAQNGC IIAGDNPDAA LALEKARAFP DATA SEQUENCE GLNGMDLAKE VTTAEAYSWT QGSWTLTGGL PQAKKEDELP FHVVAYDFGA DATA SEQUENCE KRNILRMLVD RGCRLTIVPA QTSAEDVLKM NPDGIFLSNG PGDPAPCDYA DATA SEQUENCE ITAIQKFLET DIPVFGICLG HQLLALASGA KTVKMKFGHH GGNHPVKDVE DATA SEQUENCE KNVVMITAQN HGFAVDEATL PANLRVTHKS LFDGTLQGIH RTDKPAFSFQ DATA SEQUENCE GHPEASPGPH DAAPLFDHFI ELIEQYRKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.118 176.117 0.001 0.000 1.063 2 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 2 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 3 K N 3.613 124.015 120.400 0.003 0.000 2.526 3 K HA 0.455 4.775 4.320 0.000 0.000 0.214 3 K C -0.030 176.575 176.600 0.008 0.000 1.088 3 K CA -0.185 56.104 56.287 0.004 0.000 1.058 3 K CB 1.179 33.681 32.500 0.003 0.000 1.653 3 K HN 0.563 nan 8.250 nan 0.000 0.521 4 S N 0.940 116.646 115.700 0.011 0.000 2.566 4 S HA 0.322 4.792 4.470 0.000 0.000 0.280 4 S C -0.275 174.339 174.600 0.024 0.000 1.343 4 S CA -0.191 58.021 58.200 0.021 0.000 1.036 4 S CB 0.849 64.062 63.200 0.022 0.000 0.866 4 S HN 0.610 nan 8.310 nan 0.000 0.526 5 A N 2.060 124.901 122.820 0.037 0.000 2.574 5 A HA 0.791 5.111 4.320 0.000 0.000 0.297 5 A C -1.373 176.246 177.584 0.059 0.000 1.062 5 A CA -0.701 51.356 52.037 0.033 0.000 0.686 5 A CB 1.227 20.235 19.000 0.014 0.000 1.285 5 A HN 0.868 nan 8.150 nan 0.000 0.403 6 L N 1.342 122.593 121.223 0.047 0.000 2.505 6 L HA 0.900 5.240 4.340 0.000 0.000 0.259 6 L C -2.197 174.685 176.870 0.020 0.000 0.952 6 L CA -0.739 54.130 54.840 0.048 0.000 0.840 6 L CB 2.009 44.130 42.059 0.103 0.000 1.358 6 L HN 0.943 nan 8.230 nan 0.000 0.409 7 L N 5.042 126.279 121.223 0.023 0.000 2.381 7 L HA 0.848 5.188 4.340 0.000 0.000 0.274 7 L C -1.609 175.329 176.870 0.113 0.000 0.988 7 L CA -0.291 54.583 54.840 0.056 0.000 0.824 7 L CB 2.069 44.155 42.059 0.045 0.000 1.263 7 L HN 0.459 nan 8.230 nan 0.000 0.410 8 V N 5.673 125.628 119.914 0.069 0.000 2.604 8 V HA 0.522 4.642 4.120 0.000 0.000 0.305 8 V C 0.001 176.142 176.094 0.079 0.000 1.043 8 V CA -0.624 61.710 62.300 0.057 0.000 0.888 8 V CB 1.738 33.569 31.823 0.014 0.000 0.995 8 V HN 0.689 nan 8.190 nan 0.000 0.429 9 L N 1.933 123.217 121.223 0.101 0.000 2.352 9 L HA 0.479 4.819 4.340 0.000 0.000 0.269 9 L C 1.601 178.507 176.870 0.060 0.000 1.034 9 L CA -0.465 54.433 54.840 0.097 0.000 0.806 9 L CB 1.351 43.500 42.059 0.151 0.000 1.244 9 L HN 0.701 nan 8.230 nan 0.000 0.447 10 E N 0.839 121.077 120.200 0.063 0.000 2.136 10 E HA -0.291 4.059 4.350 0.000 0.000 0.202 10 E C 1.028 177.655 176.600 0.045 0.000 1.019 10 E CA 2.032 58.468 56.400 0.060 0.000 0.819 10 E CB 0.061 29.805 29.700 0.072 0.000 0.739 10 E HN 0.766 nan 8.360 nan 0.000 0.458 11 D N -1.042 119.385 120.400 0.044 0.000 2.378 11 D HA -0.054 4.586 4.640 0.000 0.000 0.227 11 D C 1.198 177.504 176.300 0.009 0.000 1.012 11 D CA 0.999 55.016 54.000 0.029 0.000 0.905 11 D CB -0.066 40.753 40.800 0.032 0.000 0.895 11 D HN 0.289 nan 8.370 nan 0.000 0.532 12 G N -0.595 108.209 108.800 0.007 0.000 2.143 12 G HA2 -0.263 3.697 3.960 0.000 0.000 0.249 12 G HA3 -0.263 3.697 3.960 0.000 0.000 0.249 12 G C 0.309 175.173 174.900 -0.059 0.000 0.981 12 G CA 0.381 45.472 45.100 -0.014 0.000 0.665 12 G HN 0.479 nan 8.290 nan 0.000 0.528 13 T N 1.460 115.970 114.554 -0.073 0.000 2.814 13 T HA 0.498 4.848 4.350 0.000 0.000 0.297 13 T C 0.439 174.929 174.700 -0.349 0.000 0.956 13 T CA 0.402 62.378 62.100 -0.207 0.000 1.123 13 T CB 0.736 69.514 68.868 -0.150 0.000 0.902 13 T HN 0.615 nan 8.240 nan 0.000 0.528 14 Q N 2.547 122.026 119.800 -0.535 0.000 2.342 14 Q HA 0.669 5.010 4.340 0.000 0.000 0.267 14 Q C -1.422 173.990 176.000 -0.981 0.000 1.038 14 Q CA -0.897 54.545 55.803 -0.601 0.000 0.832 14 Q CB 1.722 30.217 28.738 -0.405 0.000 1.323 14 Q HN 0.501 nan 8.270 nan 0.000 0.448 15 F N 1.197 120.889 119.950 -0.431 0.000 2.499 15 F HA 0.333 4.860 4.527 0.000 0.000 0.333 15 F C -0.268 175.284 175.800 -0.412 0.000 1.138 15 F CA -0.842 56.954 58.000 -0.340 0.000 0.945 15 F CB 1.302 40.197 39.000 -0.176 0.000 1.181 15 F HN 0.475 nan 8.300 nan 0.000 0.435 16 H N 2.386 121.510 119.070 0.090 0.000 2.556 16 H HA 0.649 5.205 4.556 0.000 0.000 0.310 16 H C 0.217 175.571 175.328 0.042 0.000 1.057 16 H CA -0.432 55.645 56.048 0.048 0.000 1.264 16 H CB 1.609 31.376 29.762 0.008 0.000 1.404 16 H HN 0.870 nan 8.280 nan 0.000 0.462 17 G N 2.235 111.106 108.800 0.119 0.000 3.291 17 G HA2 0.395 4.355 3.960 0.000 0.000 0.173 17 G HA3 0.395 4.355 3.960 0.000 0.000 0.173 17 G C -0.659 174.267 174.900 0.043 0.000 1.099 17 G CA -0.797 44.340 45.100 0.063 0.000 0.794 17 G HN 0.537 nan 8.290 nan 0.000 0.651 18 R N -0.671 119.838 120.500 0.015 0.000 2.686 18 R HA 0.703 5.043 4.340 0.000 0.000 0.283 18 R C -0.564 175.735 176.300 -0.002 0.000 0.978 18 R CA -0.411 55.693 56.100 0.007 0.000 0.897 18 R CB 1.843 32.144 30.300 0.001 0.000 1.192 18 R HN 0.715 nan 8.270 nan 0.000 0.457 19 A N 3.920 126.740 122.820 0.001 0.000 2.450 19 A HA 0.338 4.658 4.320 0.000 0.000 0.255 19 A C 0.732 178.312 177.584 -0.007 0.000 1.096 19 A CA -0.432 51.602 52.037 -0.004 0.000 0.778 19 A CB -0.297 18.703 19.000 0.001 0.000 1.031 19 A HN 0.868 nan 8.150 nan 0.000 0.494 20 I N -0.351 120.213 120.570 -0.011 0.000 4.442 20 I HA 0.477 4.647 4.170 0.000 0.000 0.331 20 I C 0.703 176.820 176.117 0.001 0.000 1.364 20 I CA 0.282 61.577 61.300 -0.009 0.000 1.207 20 I CB 0.266 38.254 38.000 -0.021 0.000 1.298 20 I HN 0.567 nan 8.210 nan 0.000 0.463 21 G N 1.020 109.821 108.800 0.001 0.000 3.302 21 G HA2 0.778 4.738 3.960 0.000 0.000 0.170 21 G HA3 0.778 4.738 3.960 0.000 0.000 0.170 21 G C -0.462 174.440 174.900 0.003 0.000 1.119 21 G CA -0.170 44.935 45.100 0.008 0.000 0.826 21 G HN 0.309 nan 8.290 nan 0.000 0.646 22 A N -0.746 122.073 122.820 -0.001 0.000 2.327 22 A HA 0.596 4.916 4.320 0.000 0.000 0.255 22 A C 0.362 177.943 177.584 -0.005 0.000 1.099 22 A CA 0.212 52.246 52.037 -0.005 0.000 0.801 22 A CB -0.150 18.845 19.000 -0.009 0.000 1.062 22 A HN 0.569 nan 8.150 nan 0.000 0.496 23 T N 0.399 114.950 114.554 -0.005 0.000 2.806 23 T HA 0.639 4.989 4.350 0.000 0.000 0.290 23 T C 0.526 175.224 174.700 -0.003 0.000 0.966 23 T CA 0.514 62.612 62.100 -0.003 0.000 1.060 23 T CB 1.122 69.989 68.868 -0.002 0.000 0.927 23 T HN 1.697 nan 8.240 nan 0.000 0.485 24 G N 1.398 110.197 108.800 -0.002 0.000 2.368 24 G HA2 0.422 4.382 3.960 0.000 0.000 0.269 24 G HA3 0.422 4.382 3.960 0.000 0.000 0.269 24 G C -1.198 173.701 174.900 -0.002 0.000 1.291 24 G CA -0.329 44.770 45.100 -0.002 0.000 0.903 24 G HN 0.810 nan 8.290 nan 0.000 0.483 25 S N -1.107 114.591 115.700 -0.004 0.000 2.599 25 S HA 0.923 5.393 4.470 0.000 0.000 0.294 25 S C -0.460 174.130 174.600 -0.017 0.000 1.094 25 S CA 0.615 58.811 58.200 -0.007 0.000 0.931 25 S CB 1.510 64.710 63.200 0.000 0.000 1.093 25 S HN 2.277 nan 8.310 nan 0.000 0.488 26 A N 2.366 125.168 122.820 -0.031 0.000 2.427 26 A HA 0.753 5.073 4.320 0.000 0.000 0.298 26 A C -1.571 175.957 177.584 -0.092 0.000 1.036 26 A CA -0.547 51.458 52.037 -0.053 0.000 0.701 26 A CB 1.539 20.507 19.000 -0.054 0.000 1.250 26 A HN 0.947 nan 8.150 nan 0.000 0.412 27 V N 1.121 120.951 119.914 -0.141 0.000 2.686 27 V HA 0.947 5.067 4.120 0.000 0.000 0.306 27 V C 0.476 176.242 176.094 -0.546 0.000 1.065 27 V CA 0.287 62.419 62.300 -0.280 0.000 0.894 27 V CB 1.469 33.174 31.823 -0.197 0.000 1.004 27 V HN 1.850 nan 8.190 nan 0.000 0.424 28 G N 2.642 110.986 108.800 -0.760 0.000 2.428 28 G HA2 0.473 4.433 3.960 0.000 0.000 0.304 28 G HA3 0.473 4.433 3.960 0.000 0.000 0.304 28 G C -1.626 172.951 174.900 -0.538 0.000 1.303 28 G CA -0.590 43.973 45.100 -0.896 0.000 0.825 28 G HN 0.741 nan 8.290 nan 0.000 0.484 29 E N -0.160 119.933 120.200 -0.178 0.000 2.259 29 E HA 0.467 4.817 4.350 0.000 0.000 0.281 29 E C -0.420 176.155 176.600 -0.041 0.000 1.027 29 E CA -0.503 55.898 56.400 0.002 0.000 0.838 29 E CB 1.314 31.089 29.700 0.125 0.000 1.066 29 E HN 0.231 nan 8.360 nan 0.000 0.401 30 V N 6.074 125.966 119.914 -0.036 0.000 2.432 30 V HA 0.191 4.311 4.120 0.000 0.000 0.271 30 V C 0.380 176.445 176.094 -0.050 0.000 1.046 30 V CA -0.290 61.977 62.300 -0.055 0.000 0.945 30 V CB 0.554 32.346 31.823 -0.052 0.000 0.992 30 V HN 0.550 nan 8.190 nan 0.000 0.471 31 V N 2.964 122.818 119.914 -0.101 0.000 3.158 31 V HA 0.843 4.963 4.120 0.000 0.000 0.315 31 V C -0.777 175.249 176.094 -0.114 0.000 1.148 31 V CA -1.067 61.118 62.300 -0.192 0.000 1.042 31 V CB 2.097 33.649 31.823 -0.453 0.000 1.101 31 V HN 0.709 nan 8.190 nan 0.000 0.448 32 F N 0.390 120.237 119.950 -0.170 0.000 2.540 32 F HA 0.755 5.282 4.527 0.000 0.000 0.317 32 F C -0.929 174.872 175.800 0.003 0.000 1.104 32 F CA -1.156 56.782 58.000 -0.103 0.000 0.913 32 F CB 1.610 40.545 39.000 -0.109 0.000 1.170 32 F HN 0.635 nan 8.300 nan 0.000 0.450 33 N N 2.091 120.937 118.700 0.243 0.000 2.372 33 N HA 0.198 4.938 4.740 0.000 0.000 0.285 33 N C 0.398 176.080 175.510 0.287 0.000 1.008 33 N CA -0.003 53.205 53.050 0.262 0.000 0.880 33 N CB 2.222 40.814 38.487 0.174 0.000 1.239 33 N HN 0.932 nan 8.380 nan 0.000 0.484 34 T N -0.922 113.822 114.554 0.317 0.000 3.148 34 T HA 0.077 4.427 4.350 0.000 0.000 0.253 34 T C 0.413 175.231 174.700 0.197 0.000 1.134 34 T CA -0.084 62.168 62.100 0.253 0.000 1.051 34 T CB -0.254 68.770 68.868 0.260 0.000 0.959 34 T HN 0.299 nan 8.240 nan 0.000 0.525 35 S N 2.246 118.061 115.700 0.192 0.000 2.571 35 S HA 0.169 4.639 4.470 0.000 0.000 0.297 35 S C 1.159 175.839 174.600 0.134 0.000 1.234 35 S CA -0.188 58.102 58.200 0.150 0.000 1.120 35 S CB 0.132 63.417 63.200 0.141 0.000 0.923 35 S HN 0.436 nan 8.310 nan 0.000 0.504 36 M N 2.118 121.751 119.600 0.056 0.000 2.394 36 M HA -0.045 4.435 4.480 0.000 0.000 0.264 36 M C 1.081 177.355 176.300 -0.042 0.000 1.073 36 M CA 0.716 55.969 55.300 -0.078 0.000 1.111 36 M CB -0.323 32.106 32.600 -0.284 0.000 1.401 36 M HN 0.746 nan 8.290 nan 0.000 0.448 37 T N -4.065 110.502 114.554 0.021 0.000 2.865 37 T HA 0.669 5.019 4.350 0.000 0.000 0.294 37 T C 0.582 175.288 174.700 0.010 0.000 1.119 37 T CA -0.166 61.950 62.100 0.028 0.000 1.007 37 T CB 1.973 70.823 68.868 -0.030 0.000 1.225 37 T HN 0.305 nan 8.240 nan 0.000 0.515 38 G N 0.505 109.235 108.800 -0.116 0.000 2.132 38 G HA2 -0.301 3.659 3.960 0.000 0.000 0.228 38 G HA3 -0.301 3.659 3.960 0.000 0.000 0.228 38 G C 0.412 175.214 174.900 -0.162 0.000 1.000 38 G CA 0.732 45.725 45.100 -0.179 0.000 0.693 38 G HN 1.369 nan 8.290 nan 0.000 0.515 39 Y N -1.159 119.129 120.300 -0.021 0.000 2.165 39 Y HA -0.147 4.403 4.550 0.000 0.000 0.286 39 Y C 2.486 178.350 175.900 -0.059 0.000 1.155 39 Y CA 2.042 60.123 58.100 -0.032 0.000 1.164 39 Y CB -0.680 37.767 38.460 -0.022 0.000 0.978 39 Y HN 0.455 nan 8.280 nan 0.000 0.513 40 Q N 0.733 120.305 119.800 -0.380 0.000 2.084 40 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 40 Q C 1.712 177.638 176.000 -0.122 0.000 0.978 40 Q CA 2.145 57.808 55.803 -0.233 0.000 0.844 40 Q CB -0.053 28.418 28.738 -0.446 0.000 0.898 40 Q HN 0.669 nan 8.270 nan 0.000 0.426 41 E N 0.433 120.545 120.200 -0.146 0.000 2.106 41 E HA -0.122 4.228 4.350 0.000 0.000 0.192 41 E C 1.844 178.466 176.600 0.036 0.000 0.984 41 E CA 1.181 57.546 56.400 -0.058 0.000 0.806 41 E CB -0.032 29.618 29.700 -0.082 0.000 0.750 41 E HN 0.417 nan 8.360 nan 0.000 0.458 42 I N 0.372 120.969 120.570 0.046 0.000 2.202 42 I HA -0.262 3.908 4.170 0.000 0.000 0.242 42 I C 2.068 178.254 176.117 0.115 0.000 1.091 42 I CA 0.864 62.242 61.300 0.129 0.000 1.368 42 I CB -0.145 37.884 38.000 0.048 0.000 1.058 42 I HN 0.116 nan 8.210 nan 0.000 0.410 43 L N 0.274 121.528 121.223 0.051 0.000 2.013 43 L HA -0.231 4.109 4.340 0.000 0.000 0.212 43 L C 2.291 179.248 176.870 0.146 0.000 1.073 43 L CA 2.061 56.941 54.840 0.065 0.000 0.753 43 L CB -0.986 41.137 42.059 0.106 0.000 0.890 43 L HN 0.431 nan 8.230 nan 0.000 0.432 44 T N -4.098 110.549 114.554 0.154 0.000 3.324 44 T HA 0.018 4.368 4.350 0.000 0.000 0.250 44 T C 0.275 175.132 174.700 0.262 0.000 1.059 44 T CA -0.365 61.858 62.100 0.204 0.000 0.951 44 T CB -0.407 68.546 68.868 0.141 0.000 1.030 44 T HN 0.012 nan 8.240 nan 0.000 0.576 45 D N 2.105 122.676 120.400 0.285 0.000 2.313 45 D HA 0.292 4.933 4.640 0.000 0.000 0.239 45 D C -1.644 174.737 176.300 0.134 0.000 1.142 45 D CA -2.653 51.466 54.000 0.198 0.000 0.847 45 D CB 2.053 43.015 40.800 0.270 0.000 1.082 45 D HN -0.035 nan 8.370 nan 0.000 0.480 46 P HA -0.127 nan 4.420 nan 0.000 0.216 46 P C 1.188 178.410 177.300 -0.132 0.000 1.150 46 P CA 0.934 63.709 63.100 -0.542 0.000 0.843 46 P CB 0.209 31.534 31.700 -0.625 0.000 0.787 47 S N -1.855 113.769 115.700 -0.127 0.000 2.462 47 S HA -0.191 4.279 4.470 0.000 0.000 0.243 47 S C 1.326 175.835 174.600 -0.151 0.000 1.003 47 S CA 1.136 59.246 58.200 -0.150 0.000 0.970 47 S CB -1.140 61.920 63.200 -0.233 0.000 0.762 47 S HN 0.223 nan 8.310 nan 0.000 0.510 48 Y N 1.664 122.025 120.300 0.101 0.000 2.490 48 Y HA 0.296 4.846 4.550 0.000 0.000 0.281 48 Y C 1.455 177.430 175.900 0.124 0.000 1.174 48 Y CA -0.824 57.341 58.100 0.108 0.000 1.295 48 Y CB -0.487 38.030 38.460 0.096 0.000 1.062 48 Y HN 0.103 nan 8.280 nan 0.000 0.522 49 S N 1.273 117.134 115.700 0.268 0.000 2.563 49 S HA 0.009 4.479 4.470 0.000 0.000 0.294 49 S C 0.978 175.703 174.600 0.208 0.000 1.279 49 S CA -0.015 58.333 58.200 0.246 0.000 1.069 49 S CB 0.017 63.360 63.200 0.239 0.000 0.828 49 S HN 0.584 nan 8.310 nan 0.000 0.497 50 R N 1.246 121.853 120.500 0.179 0.000 3.936 50 R HA -0.132 4.209 4.340 0.000 0.000 0.366 50 R C -0.578 175.784 176.300 0.103 0.000 1.158 50 R CA 0.932 57.133 56.100 0.170 0.000 0.969 50 R CB -1.941 28.535 30.300 0.293 0.000 1.504 50 R HN 0.803 nan 8.270 nan 0.000 0.538 51 Q N 0.248 120.109 119.800 0.102 0.000 2.353 51 Q HA 0.535 4.875 4.340 0.000 0.000 0.268 51 Q C -0.331 175.668 176.000 -0.002 0.000 1.045 51 Q CA -0.751 55.092 55.803 0.067 0.000 0.811 51 Q CB 2.226 31.072 28.738 0.180 0.000 1.305 51 Q HN 0.131 nan 8.270 nan 0.000 0.447 52 I N 2.814 123.344 120.570 -0.067 0.000 2.291 52 I HA 0.167 4.337 4.170 0.000 0.000 0.290 52 I C -0.484 175.561 176.117 -0.120 0.000 1.050 52 I CA -0.609 60.631 61.300 -0.100 0.000 1.245 52 I CB 1.017 38.945 38.000 -0.120 0.000 1.405 52 I HN 0.259 nan 8.210 nan 0.000 0.478 53 V N 6.051 125.871 119.914 -0.156 0.000 2.408 53 V HA 0.167 4.287 4.120 0.000 0.000 0.267 53 V C 0.476 176.472 176.094 -0.164 0.000 1.047 53 V CA -0.188 61.982 62.300 -0.217 0.000 0.937 53 V CB 0.844 32.445 31.823 -0.370 0.000 0.999 53 V HN 0.670 nan 8.190 nan 0.000 0.472 54 T N 7.107 121.584 114.554 -0.128 0.000 2.795 54 T HA 0.618 4.968 4.350 0.000 0.000 0.282 54 T C -0.231 174.442 174.700 -0.045 0.000 0.980 54 T CA -0.334 61.706 62.100 -0.101 0.000 1.012 54 T CB 0.938 69.749 68.868 -0.095 0.000 0.936 54 T HN 0.351 nan 8.240 nan 0.000 0.457 55 L N 3.145 124.333 121.223 -0.058 0.000 2.296 55 L HA 0.340 4.680 4.340 0.000 0.000 0.286 55 L C 1.936 178.794 176.870 -0.020 0.000 1.023 55 L CA -0.749 54.090 54.840 -0.002 0.000 0.812 55 L CB 1.577 43.641 42.059 0.008 0.000 1.223 55 L HN 0.845 nan 8.230 nan 0.000 0.421 56 T N -0.659 113.916 114.554 0.035 0.000 2.904 56 T HA -0.162 4.188 4.350 0.000 0.000 0.267 56 T C 0.626 175.325 174.700 -0.002 0.000 1.059 56 T CA 0.605 62.692 62.100 -0.021 0.000 1.137 56 T CB -0.226 68.639 68.868 -0.005 0.000 0.879 56 T HN 0.336 nan 8.240 nan 0.000 0.467 57 Y N 5.430 125.712 120.300 -0.029 0.000 2.587 57 Y HA 0.275 4.825 4.550 0.000 0.000 0.344 57 Y C -1.477 174.381 175.900 -0.071 0.000 1.061 57 Y CA -3.473 54.612 58.100 -0.026 0.000 1.370 57 Y CB 0.688 39.164 38.460 0.026 0.000 1.163 57 Y HN -0.017 nan 8.280 nan 0.000 0.527 58 P HA -0.272 nan 4.420 nan 0.000 0.218 58 P C -0.202 176.588 177.300 -0.849 0.000 1.165 58 P CA 1.756 64.356 63.100 -0.834 0.000 0.922 58 P CB -0.088 31.146 31.700 -0.776 0.000 0.794 59 H N 0.161 118.707 119.070 -0.873 0.000 3.067 59 H HA 0.187 4.743 4.556 0.000 0.000 0.265 59 H C 0.290 175.520 175.328 -0.163 0.000 1.234 59 H CA -0.277 55.560 56.048 -0.352 0.000 1.452 59 H CB -0.142 29.547 29.762 -0.122 0.000 1.527 59 H HN 0.080 nan 8.280 nan 0.000 0.486 60 I N 1.775 122.264 120.570 -0.134 0.000 2.330 60 I HA 0.215 4.385 4.170 0.000 0.000 0.289 60 I C 1.331 177.170 176.117 -0.464 0.000 1.001 60 I CA -0.039 61.080 61.300 -0.302 0.000 1.193 60 I CB 1.058 38.865 38.000 -0.321 0.000 1.345 60 I HN 0.896 nan 8.210 nan 0.000 0.461 61 G N 5.401 113.767 108.800 -0.722 0.000 2.260 61 G HA2 -0.235 3.725 3.960 0.000 0.000 0.179 61 G HA3 -0.235 3.725 3.960 0.000 0.000 0.179 61 G C 0.852 175.736 174.900 -0.026 0.000 1.002 61 G CA -0.271 44.567 45.100 -0.436 0.000 0.677 61 G HN 0.443 nan 8.290 nan 0.000 0.486 62 N N 0.570 119.301 118.700 0.051 0.000 2.184 62 N HA -0.135 4.605 4.740 0.000 0.000 0.190 62 N C 2.292 177.872 175.510 0.116 0.000 1.011 62 N CA 2.210 55.317 53.050 0.095 0.000 0.867 62 N CB -0.233 38.327 38.487 0.120 0.000 0.993 62 N HN 1.140 nan 8.380 nan 0.000 0.433 63 V N -4.506 115.527 119.914 0.198 0.000 3.483 63 V HA 0.559 4.679 4.120 0.000 0.000 0.301 63 V C 1.149 177.282 176.094 0.066 0.000 1.389 63 V CA 0.191 62.552 62.300 0.101 0.000 1.101 63 V CB -0.299 31.546 31.823 0.037 0.000 0.971 63 V HN 0.333 nan 8.190 nan 0.000 0.434 64 G N 1.474 110.351 108.800 0.130 0.000 2.512 64 G HA2 -0.065 3.895 3.960 0.000 0.000 0.254 64 G HA3 -0.065 3.895 3.960 0.000 0.000 0.254 64 G C 0.072 174.979 174.900 0.010 0.000 1.199 64 G CA 0.638 45.774 45.100 0.061 0.000 0.941 64 G HN 1.811 nan 8.290 nan 0.000 0.569 65 T N -2.113 112.381 114.554 -0.099 0.000 2.843 65 T HA 0.732 5.082 4.350 0.000 0.000 0.302 65 T C -0.737 173.846 174.700 -0.196 0.000 1.232 65 T CA 0.185 62.128 62.100 -0.262 0.000 1.009 65 T CB 2.143 70.688 68.868 -0.538 0.000 1.254 65 T HN 2.429 nan 8.240 nan 0.000 0.504 66 N N -0.926 117.638 118.700 -0.228 0.000 2.636 66 N HA 0.346 5.086 4.740 0.000 0.000 0.261 66 N C -0.382 175.070 175.510 -0.097 0.000 1.195 66 N CA -0.769 52.202 53.050 -0.132 0.000 0.902 66 N CB 1.020 39.419 38.487 -0.148 0.000 1.627 66 N HN 0.350 nan 8.380 nan 0.000 0.491 67 D N 0.840 121.234 120.400 -0.010 0.000 2.116 67 D HA -0.183 4.457 4.640 0.000 0.000 0.193 67 D C 1.892 178.191 176.300 -0.001 0.000 0.998 67 D CA 2.272 56.295 54.000 0.037 0.000 0.836 67 D CB -0.609 40.234 40.800 0.072 0.000 0.951 67 D HN 0.726 nan 8.370 nan 0.000 0.449 68 A N 0.913 123.707 122.820 -0.043 0.000 1.986 68 A HA -0.188 4.132 4.320 0.000 0.000 0.220 68 A C 1.320 178.786 177.584 -0.196 0.000 1.171 68 A CA 1.628 53.601 52.037 -0.106 0.000 0.640 68 A CB -0.315 18.583 19.000 -0.170 0.000 0.811 68 A HN 0.054 nan 8.150 nan 0.000 0.451 69 D N 0.543 120.811 120.400 -0.220 0.000 2.323 69 D HA 0.119 4.759 4.640 0.000 0.000 0.239 69 D C -0.123 176.090 176.300 -0.144 0.000 1.129 69 D CA 0.222 54.078 54.000 -0.240 0.000 0.865 69 D CB -0.013 40.592 40.800 -0.326 0.000 0.913 69 D HN 0.603 nan 8.370 nan 0.000 0.517 70 E N 0.590 120.758 120.200 -0.054 0.000 2.175 70 E HA 0.143 4.493 4.350 0.000 0.000 0.278 70 E C 0.585 177.214 176.600 0.048 0.000 0.969 70 E CA -0.385 56.030 56.400 0.025 0.000 0.796 70 E CB 1.570 31.330 29.700 0.099 0.000 1.104 70 E HN -0.115 nan 8.360 nan 0.000 0.395 71 E N 0.829 121.064 120.200 0.058 0.000 2.474 71 E HA 0.021 4.371 4.350 0.000 0.000 0.194 71 E C 0.227 176.877 176.600 0.083 0.000 1.041 71 E CA 0.257 56.691 56.400 0.057 0.000 0.874 71 E CB 0.460 30.184 29.700 0.039 0.000 0.914 71 E HN 0.484 nan 8.360 nan 0.000 0.498 72 S N -1.732 114.049 115.700 0.135 0.000 2.656 72 S HA 0.225 4.696 4.470 0.000 0.000 0.273 72 S C 0.837 175.554 174.600 0.195 0.000 1.168 72 S CA -0.041 58.266 58.200 0.179 0.000 0.817 72 S CB 1.168 64.519 63.200 0.251 0.000 1.146 72 S HN -0.077 nan 8.310 nan 0.000 0.475 73 S N -0.030 115.792 115.700 0.204 0.000 2.481 73 S HA 0.094 4.564 4.470 0.000 0.000 0.231 73 S C 0.663 175.354 174.600 0.152 0.000 0.996 73 S CA 0.759 59.056 58.200 0.163 0.000 0.942 73 S CB -0.882 62.395 63.200 0.129 0.000 0.768 73 S HN 0.971 nan 8.310 nan 0.000 0.520 74 Q N -0.926 118.952 119.800 0.131 0.000 2.943 74 Q HA 0.696 5.036 4.340 0.000 0.000 0.341 74 Q C -1.657 174.296 176.000 -0.078 0.000 0.858 74 Q CA -1.237 54.588 55.803 0.037 0.000 0.804 74 Q CB 1.449 30.140 28.738 -0.078 0.000 1.399 74 Q HN -0.020 nan 8.270 nan 0.000 0.511 75 V N 1.977 121.797 119.914 -0.156 0.000 2.333 75 V HA 0.170 4.290 4.120 0.000 0.000 0.274 75 V C 0.444 176.430 176.094 -0.180 0.000 1.028 75 V CA -0.427 61.794 62.300 -0.132 0.000 0.851 75 V CB 0.673 32.388 31.823 -0.181 0.000 1.000 75 V HN 0.733 nan 8.190 nan 0.000 0.456 76 H N 2.970 122.094 119.070 0.089 0.000 2.482 76 H HA 0.196 4.752 4.556 0.000 0.000 0.286 76 H C 1.443 176.845 175.328 0.123 0.000 1.017 76 H CA 0.819 56.937 56.048 0.117 0.000 1.322 76 H CB 0.452 30.298 29.762 0.141 0.000 1.426 76 H HN 0.679 nan 8.280 nan 0.000 0.546 77 A N 1.682 124.613 122.820 0.185 0.000 2.540 77 A HA -0.047 4.274 4.320 0.000 0.000 0.239 77 A C 1.551 179.162 177.584 0.045 0.000 1.061 77 A CA -0.110 51.986 52.037 0.098 0.000 0.758 77 A CB 0.599 19.584 19.000 -0.025 0.000 0.991 77 A HN 0.210 nan 8.150 nan 0.000 0.502 78 Q N 1.436 121.255 119.800 0.031 0.000 2.079 78 Q HA 0.120 4.460 4.340 0.000 0.000 0.200 78 Q C 0.805 176.787 176.000 -0.031 0.000 0.974 78 Q CA 1.954 57.754 55.803 -0.005 0.000 0.840 78 Q CB -0.208 28.507 28.738 -0.040 0.000 0.898 78 Q HN 1.060 nan 8.270 nan 0.000 0.430 79 G N -1.163 107.608 108.800 -0.049 0.000 2.660 79 G HA2 0.503 4.463 3.960 0.000 0.000 0.290 79 G HA3 0.503 4.463 3.960 0.000 0.000 0.290 79 G C -2.215 172.640 174.900 -0.075 0.000 1.432 79 G CA -0.469 44.597 45.100 -0.057 0.000 0.807 79 G HN 0.154 nan 8.290 nan 0.000 0.485 80 L N 0.440 121.621 121.223 -0.071 0.000 2.409 80 L HA 0.811 5.151 4.340 0.000 0.000 0.272 80 L C -1.142 175.670 176.870 -0.096 0.000 0.980 80 L CA -0.747 54.041 54.840 -0.086 0.000 0.826 80 L CB 2.202 44.222 42.059 -0.065 0.000 1.268 80 L HN 0.395 nan 8.230 nan 0.000 0.407 81 V N 6.632 126.473 119.914 -0.121 0.000 2.409 81 V HA 0.617 4.738 4.120 0.000 0.000 0.291 81 V C 0.033 176.039 176.094 -0.146 0.000 1.020 81 V CA -0.341 61.873 62.300 -0.143 0.000 0.848 81 V CB 1.273 32.983 31.823 -0.188 0.000 0.990 81 V HN 0.804 nan 8.190 nan 0.000 0.430 82 I N 1.830 122.314 120.570 -0.144 0.000 3.174 82 I HA 0.733 4.903 4.170 0.000 0.000 0.313 82 I C 0.617 176.635 176.117 -0.165 0.000 1.155 82 I CA -1.037 60.168 61.300 -0.158 0.000 0.977 82 I CB 2.368 40.272 38.000 -0.161 0.000 1.248 82 I HN 0.407 nan 8.210 nan 0.000 0.453 83 R N 1.221 121.601 120.500 -0.201 0.000 2.075 83 R HA 0.264 4.604 4.340 0.000 0.000 0.220 83 R C -0.150 176.030 176.300 -0.200 0.000 1.118 83 R CA 1.411 57.387 56.100 -0.207 0.000 0.986 83 R CB 0.084 30.227 30.300 -0.261 0.000 0.884 83 R HN 0.866 nan 8.270 nan 0.000 0.439 84 D N -0.261 119.994 120.400 -0.240 0.000 2.990 84 D HA 0.144 4.784 4.640 0.000 0.000 0.227 84 D C -1.653 174.586 176.300 -0.100 0.000 1.249 84 D CA -0.656 53.242 54.000 -0.172 0.000 0.891 84 D CB 1.623 42.273 40.800 -0.250 0.000 1.647 84 D HN 0.075 nan 8.370 nan 0.000 0.530 85 L N 5.594 126.783 121.223 -0.056 0.000 2.262 85 L HA 0.444 4.784 4.340 0.000 0.000 0.288 85 L C -2.244 174.628 176.870 0.002 0.000 1.035 85 L CA -1.288 53.525 54.840 -0.044 0.000 0.820 85 L CB 1.085 43.113 42.059 -0.052 0.000 1.204 85 L HN 0.216 nan 8.230 nan 0.000 0.424 86 P HA -0.010 nan 4.420 nan 0.000 0.267 86 P C 1.066 178.367 177.300 0.003 0.000 1.200 86 P CA -0.034 63.079 63.100 0.021 0.000 0.772 86 P CB 0.777 32.474 31.700 -0.005 0.000 0.855 87 L N 1.086 122.310 121.223 0.001 0.000 2.079 87 L HA -0.101 4.239 4.340 0.000 0.000 0.210 87 L C 1.420 178.292 176.870 0.002 0.000 1.081 87 L CA 1.589 56.430 54.840 0.001 0.000 0.752 87 L CB -0.596 41.462 42.059 -0.000 0.000 0.896 87 L HN 0.488 nan 8.230 nan 0.000 0.433 88 I N -5.136 115.434 120.570 0.000 0.000 3.191 88 I HA 0.748 4.918 4.170 0.000 0.000 0.313 88 I C -0.867 175.256 176.117 0.010 0.000 1.193 88 I CA -1.124 60.180 61.300 0.007 0.000 0.968 88 I CB 2.007 40.012 38.000 0.010 0.000 1.262 88 I HN -0.293 nan 8.210 nan 0.000 0.456 89 A N 1.518 124.350 122.820 0.020 0.000 2.317 89 A HA 0.779 5.099 4.320 0.000 0.000 0.327 89 A C -0.356 177.246 177.584 0.031 0.000 1.178 89 A CA -0.489 51.566 52.037 0.030 0.000 0.817 89 A CB 1.258 20.278 19.000 0.033 0.000 1.189 89 A HN 0.722 nan 8.150 nan 0.000 0.489 90 S N 2.681 118.403 115.700 0.038 0.000 2.312 90 S HA 0.457 4.927 4.470 0.000 0.000 0.173 90 S C -1.152 173.485 174.600 0.062 0.000 1.488 90 S CA -0.650 57.577 58.200 0.045 0.000 1.239 90 S CB -0.353 62.869 63.200 0.037 0.000 1.215 90 S HN 0.822 nan 8.310 nan 0.000 0.438 91 N N 2.588 121.325 118.700 0.062 0.000 2.431 91 N HA 0.157 4.897 4.740 0.000 0.000 0.275 91 N C 0.446 175.996 175.510 0.067 0.000 1.091 91 N CA -0.557 52.538 53.050 0.076 0.000 0.922 91 N CB 0.935 39.419 38.487 -0.006 0.000 1.666 91 N HN 0.401 nan 8.380 nan 0.000 0.484 92 F N 3.135 123.104 119.950 0.033 0.000 2.307 92 F HA 0.114 4.641 4.527 0.000 0.000 0.301 92 F C 1.462 177.288 175.800 0.043 0.000 1.076 92 F CA 0.862 58.884 58.000 0.038 0.000 1.383 92 F CB -0.089 38.936 39.000 0.043 0.000 1.055 92 F HN 0.377 nan 8.300 nan 0.000 0.526 93 R N 0.456 120.466 120.500 -0.817 0.000 2.300 93 R HA 0.045 4.385 4.340 0.000 0.000 0.199 93 R C 0.241 176.376 176.300 -0.275 0.000 0.920 93 R CA 0.143 55.864 56.100 -0.631 0.000 1.046 93 R CB -0.566 29.273 30.300 -0.767 0.000 0.984 93 R HN 0.287 nan 8.270 nan 0.000 0.493 94 N N 0.991 119.584 118.700 -0.178 0.000 2.513 94 N HA -0.039 4.701 4.740 0.000 0.000 0.268 94 N C 0.585 176.068 175.510 -0.046 0.000 1.180 94 N CA 0.523 53.517 53.050 -0.094 0.000 0.948 94 N CB 1.118 39.579 38.487 -0.043 0.000 1.083 94 N HN 0.009 nan 8.380 nan 0.000 0.455 95 T N -0.436 114.102 114.554 -0.027 0.000 2.986 95 T HA 0.271 4.622 4.350 0.000 0.000 0.264 95 T C 0.094 174.818 174.700 0.039 0.000 0.964 95 T CA -0.392 61.715 62.100 0.011 0.000 0.895 95 T CB -0.033 68.846 68.868 0.020 0.000 1.163 95 T HN 0.605 nan 8.240 nan 0.000 0.517 96 E N 1.813 122.037 120.200 0.040 0.000 2.381 96 E HA 0.224 4.574 4.350 0.000 0.000 0.286 96 E C -1.670 174.970 176.600 0.067 0.000 0.960 96 E CA -0.775 55.671 56.400 0.076 0.000 0.793 96 E CB 1.576 31.362 29.700 0.144 0.000 1.225 96 E HN 0.371 nan 8.360 nan 0.000 0.420 97 D N 3.593 124.036 120.400 0.070 0.000 2.357 97 D HA -0.031 4.609 4.640 0.000 0.000 0.242 97 D C 1.202 177.561 176.300 0.098 0.000 1.153 97 D CA -0.447 53.591 54.000 0.063 0.000 0.918 97 D CB 1.446 42.274 40.800 0.046 0.000 1.181 97 D HN 0.401 nan 8.370 nan 0.000 0.435 98 L N 2.084 123.350 121.223 0.072 0.000 1.990 98 L HA -0.240 4.100 4.340 0.000 0.000 0.213 98 L C 2.582 179.528 176.870 0.127 0.000 1.072 98 L CA 2.179 57.073 54.840 0.090 0.000 0.755 98 L CB -1.142 40.908 42.059 -0.015 0.000 0.889 98 L HN 0.649 nan 8.230 nan 0.000 0.432 99 S N -1.335 114.407 115.700 0.069 0.000 2.359 99 S HA -0.239 4.231 4.470 0.000 0.000 0.223 99 S C 2.119 176.771 174.600 0.087 0.000 1.039 99 S CA 1.793 60.028 58.200 0.059 0.000 1.042 99 S CB -0.483 62.736 63.200 0.032 0.000 0.915 99 S HN 0.682 nan 8.310 nan 0.000 0.439 100 S N -0.029 115.730 115.700 0.097 0.000 2.365 100 S HA -0.163 4.307 4.470 0.000 0.000 0.225 100 S C 1.573 176.266 174.600 0.155 0.000 1.039 100 S CA 1.689 59.952 58.200 0.103 0.000 1.033 100 S CB -0.744 62.515 63.200 0.098 0.000 0.887 100 S HN 0.726 nan 8.310 nan 0.000 0.447 101 Y N 2.264 122.610 120.300 0.078 0.000 2.165 101 Y HA -0.141 4.409 4.550 0.000 0.000 0.286 101 Y C 1.895 177.902 175.900 0.178 0.000 1.155 101 Y CA 1.262 59.445 58.100 0.138 0.000 1.164 101 Y CB -0.454 38.068 38.460 0.102 0.000 0.978 101 Y HN 0.148 nan 8.280 nan 0.000 0.513 102 L N 0.051 121.389 121.223 0.192 0.000 1.970 102 L HA -0.290 4.050 4.340 0.000 0.000 0.212 102 L C 2.477 179.368 176.870 0.035 0.000 1.071 102 L CA 2.035 56.930 54.840 0.092 0.000 0.751 102 L CB -0.680 41.429 42.059 0.084 0.000 0.889 102 L HN 0.082 nan 8.230 nan 0.000 0.432 103 K N -0.330 120.089 120.400 0.030 0.000 2.113 103 K HA -0.249 4.071 4.320 0.000 0.000 0.208 103 K C 2.254 178.835 176.600 -0.033 0.000 1.047 103 K CA 1.526 57.814 56.287 0.002 0.000 0.928 103 K CB -0.221 32.285 32.500 0.009 0.000 0.716 103 K HN 0.188 nan 8.250 nan 0.000 0.446 104 R N 0.327 120.799 120.500 -0.047 0.000 2.081 104 R HA -0.128 4.212 4.340 0.000 0.000 0.235 104 R C 1.464 177.591 176.300 -0.288 0.000 1.131 104 R CA 1.414 57.425 56.100 -0.148 0.000 0.960 104 R CB -0.036 30.172 30.300 -0.154 0.000 0.856 104 R HN 0.368 nan 8.270 nan 0.000 0.436 105 H N 0.605 119.537 119.070 -0.231 0.000 2.536 105 H HA 0.110 4.666 4.556 0.000 0.000 0.276 105 H C -0.164 175.082 175.328 -0.136 0.000 1.019 105 H CA 0.018 55.931 56.048 -0.225 0.000 1.159 105 H CB 0.065 29.624 29.762 -0.338 0.000 1.373 105 H HN 0.308 nan 8.280 nan 0.000 0.584 106 N N 1.302 119.979 118.700 -0.038 0.000 2.688 106 N HA -0.173 4.567 4.740 0.000 0.000 0.258 106 N C -0.711 174.794 175.510 -0.008 0.000 1.016 106 N CA 0.493 53.526 53.050 -0.028 0.000 0.747 106 N CB -0.848 37.613 38.487 -0.043 0.000 0.895 106 N HN 0.304 nan 8.380 nan 0.000 0.543 107 I N 0.925 121.497 120.570 0.004 0.000 2.354 107 I HA 0.240 4.410 4.170 0.000 0.000 0.292 107 I C 0.932 177.047 176.117 -0.003 0.000 0.989 107 I CA -0.742 60.560 61.300 0.002 0.000 1.188 107 I CB 1.539 39.546 38.000 0.012 0.000 1.342 107 I HN -0.215 nan 8.210 nan 0.000 0.457 108 V N 6.082 125.989 119.914 -0.012 0.000 2.470 108 V HA 0.529 4.649 4.120 0.000 0.000 0.276 108 V C 0.592 176.672 176.094 -0.023 0.000 1.040 108 V CA -0.147 62.144 62.300 -0.016 0.000 1.008 108 V CB 0.822 32.633 31.823 -0.019 0.000 0.990 108 V HN 0.918 nan 8.190 nan 0.000 0.477 109 A N 6.072 128.878 122.820 -0.022 0.000 2.486 109 A HA 0.871 5.191 4.320 0.000 0.000 0.300 109 A C -1.112 176.451 177.584 -0.034 0.000 1.048 109 A CA -0.536 51.481 52.037 -0.033 0.000 0.696 109 A CB 1.548 20.532 19.000 -0.026 0.000 1.278 109 A HN 0.816 nan 8.150 nan 0.000 0.405 110 I N 1.093 121.634 120.570 -0.049 0.000 2.569 110 I HA 0.828 4.998 4.170 0.000 0.000 0.296 110 I C -0.035 176.045 176.117 -0.061 0.000 1.028 110 I CA -0.453 60.821 61.300 -0.045 0.000 1.082 110 I CB 1.894 39.868 38.000 -0.043 0.000 1.264 110 I HN 0.975 nan 8.210 nan 0.000 0.429 111 A N 3.842 126.632 122.820 -0.050 0.000 2.486 111 A HA 0.675 4.995 4.320 0.000 0.000 0.289 111 A C -0.691 176.862 177.584 -0.051 0.000 1.176 111 A CA -0.218 51.779 52.037 -0.066 0.000 0.757 111 A CB 0.987 19.949 19.000 -0.063 0.000 1.337 111 A HN 0.825 nan 8.150 nan 0.000 0.423 112 D N -1.536 118.825 120.400 -0.066 0.000 3.017 112 D HA -0.163 4.478 4.640 0.000 0.000 0.220 112 D C -0.133 176.150 176.300 -0.028 0.000 1.141 112 D CA 1.669 55.640 54.000 -0.048 0.000 0.848 112 D CB -2.171 38.615 40.800 -0.024 0.000 1.102 112 D HN 0.927 nan 8.370 nan 0.000 0.427 113 I N -3.286 117.257 120.570 -0.045 0.000 2.797 113 I HA 0.496 4.667 4.170 0.000 0.000 0.307 113 I C 0.283 176.377 176.117 -0.037 0.000 1.033 113 I CA -0.836 60.461 61.300 -0.005 0.000 1.071 113 I CB 1.469 39.478 38.000 0.014 0.000 1.255 113 I HN -0.328 nan 8.210 nan 0.000 0.445 114 D N 3.391 123.811 120.400 0.032 0.000 2.482 114 D HA 0.012 4.652 4.640 0.000 0.000 0.244 114 D C 1.373 177.635 176.300 -0.063 0.000 1.242 114 D CA 0.476 54.477 54.000 0.001 0.000 1.097 114 D CB 0.510 41.349 40.800 0.066 0.000 1.109 114 D HN 0.825 nan 8.370 nan 0.000 0.510 115 T N 0.559 115.024 114.554 -0.148 0.000 2.881 115 T HA -0.209 4.141 4.350 0.000 0.000 0.270 115 T C 1.876 176.448 174.700 -0.214 0.000 1.068 115 T CA 0.704 62.674 62.100 -0.217 0.000 1.131 115 T CB 0.103 68.847 68.868 -0.205 0.000 0.871 115 T HN 0.312 nan 8.240 nan 0.000 0.479 116 R N 1.292 121.692 120.500 -0.167 0.000 2.073 116 R HA 0.021 4.361 4.340 0.000 0.000 0.229 116 R C 2.609 178.822 176.300 -0.146 0.000 1.120 116 R CA 1.393 57.389 56.100 -0.174 0.000 0.967 116 R CB -0.225 29.994 30.300 -0.135 0.000 0.862 116 R HN 0.442 nan 8.270 nan 0.000 0.436 117 K N 0.265 120.626 120.400 -0.065 0.000 2.063 117 K HA -0.185 4.135 4.320 0.000 0.000 0.208 117 K C 2.021 178.636 176.600 0.025 0.000 1.048 117 K CA 1.426 57.722 56.287 0.014 0.000 0.928 117 K CB -0.188 32.388 32.500 0.126 0.000 0.713 117 K HN 0.117 nan 8.250 nan 0.000 0.442 118 L N 1.000 122.192 121.223 -0.051 0.000 1.994 118 L HA -0.150 4.191 4.340 0.000 0.000 0.208 118 L C 1.992 178.755 176.870 -0.178 0.000 1.071 118 L CA 2.096 56.837 54.840 -0.163 0.000 0.745 118 L CB -1.091 40.675 42.059 -0.490 0.000 0.892 118 L HN 0.198 nan 8.230 nan 0.000 0.431 119 T N -0.005 114.354 114.554 -0.324 0.000 2.665 119 T HA -0.228 4.122 4.350 0.000 0.000 0.268 119 T C 1.919 176.320 174.700 -0.499 0.000 1.035 119 T CA 1.923 63.636 62.100 -0.646 0.000 1.151 119 T CB -0.267 68.058 68.868 -0.905 0.000 0.862 119 T HN 0.371 nan 8.240 nan 0.000 0.438 120 R N 0.311 120.622 120.500 -0.315 0.000 2.237 120 R HA 0.047 4.387 4.340 0.000 0.000 0.219 120 R C 2.222 178.462 176.300 -0.100 0.000 1.080 120 R CA 0.522 56.501 56.100 -0.203 0.000 0.995 120 R CB -0.359 29.860 30.300 -0.135 0.000 0.875 120 R HN 0.237 nan 8.270 nan 0.000 0.462 121 L N 0.775 121.964 121.223 -0.058 0.000 2.068 121 L HA -0.040 4.300 4.340 0.000 0.000 0.204 121 L C 1.787 178.680 176.870 0.037 0.000 1.076 121 L CA 1.599 56.448 54.840 0.016 0.000 0.753 121 L CB -0.372 41.733 42.059 0.077 0.000 0.910 121 L HN 0.087 nan 8.230 nan 0.000 0.439 122 L N -0.403 120.846 121.223 0.043 0.000 2.201 122 L HA -0.142 4.198 4.340 0.000 0.000 0.212 122 L C 2.762 179.684 176.870 0.086 0.000 1.105 122 L CA 1.289 56.196 54.840 0.112 0.000 0.775 122 L CB -0.625 41.566 42.059 0.221 0.000 0.913 122 L HN 0.366 nan 8.230 nan 0.000 0.440 123 R N 0.183 120.656 120.500 -0.045 0.000 2.062 123 R HA -0.121 4.219 4.340 0.000 0.000 0.229 123 R C 2.084 178.447 176.300 0.105 0.000 1.128 123 R CA 1.069 57.047 56.100 -0.203 0.000 0.960 123 R CB 0.072 30.191 30.300 -0.302 0.000 0.855 123 R HN 0.239 nan 8.270 nan 0.000 0.432 124 E N 1.025 121.258 120.200 0.055 0.000 2.028 124 E HA -0.119 4.231 4.350 0.000 0.000 0.190 124 E C 1.428 178.088 176.600 0.100 0.000 0.984 124 E CA 1.345 57.791 56.400 0.076 0.000 0.800 124 E CB 0.040 29.761 29.700 0.035 0.000 0.758 124 E HN 0.334 nan 8.360 nan 0.000 0.448 125 K N -0.006 120.450 120.400 0.093 0.000 2.372 125 K HA 0.234 4.554 4.320 0.000 0.000 0.200 125 K C 0.477 177.147 176.600 0.118 0.000 1.022 125 K CA 0.364 56.706 56.287 0.091 0.000 1.125 125 K CB 0.923 33.463 32.500 0.066 0.000 0.855 125 K HN 0.181 nan 8.250 nan 0.000 0.524 126 G N 1.547 110.454 108.800 0.179 0.000 2.860 126 G HA2 -0.228 3.732 3.960 0.000 0.000 0.553 126 G HA3 -0.228 3.732 3.960 0.000 0.000 0.553 126 G C -0.196 174.803 174.900 0.165 0.000 1.439 126 G CA -0.654 44.575 45.100 0.216 0.000 0.879 126 G HN 0.330 nan 8.290 nan 0.000 0.545 127 A N 0.097 123.010 122.820 0.155 0.000 2.586 127 A HA 0.499 4.819 4.320 0.000 0.000 0.231 127 A C 0.686 178.321 177.584 0.084 0.000 1.055 127 A CA 1.703 53.803 52.037 0.104 0.000 0.756 127 A CB 0.274 19.314 19.000 0.067 0.000 0.988 127 A HN 1.037 nan 8.150 nan 0.000 0.509 128 Q N 0.353 120.199 119.800 0.076 0.000 2.377 128 Q HA 0.252 4.592 4.340 0.000 0.000 0.279 128 Q C -1.343 174.698 176.000 0.069 0.000 1.049 128 Q CA -0.975 54.875 55.803 0.078 0.000 0.825 128 Q CB 1.800 30.585 28.738 0.078 0.000 1.401 128 Q HN 0.869 nan 8.270 nan 0.000 0.404 129 N N 0.392 119.148 118.700 0.094 0.000 2.499 129 N HA 0.555 5.295 4.740 0.000 0.000 0.281 129 N C -0.438 175.085 175.510 0.022 0.000 1.098 129 N CA 0.154 53.253 53.050 0.081 0.000 0.979 129 N CB 1.649 40.294 38.487 0.263 0.000 1.121 129 N HN 0.722 nan 8.380 nan 0.000 0.466 130 G N -0.832 107.931 108.800 -0.063 0.000 2.766 130 G HA2 0.565 4.525 3.960 0.000 0.000 0.288 130 G HA3 0.565 4.525 3.960 0.000 0.000 0.288 130 G C -1.560 173.289 174.900 -0.085 0.000 1.408 130 G CA -0.425 44.652 45.100 -0.039 0.000 0.852 130 G HN 0.664 nan 8.290 nan 0.000 0.487 131 C N 0.012 119.287 119.300 -0.042 0.000 2.783 131 C HA 0.806 5.266 4.460 0.000 0.000 0.312 131 C C -0.933 174.040 174.990 -0.028 0.000 1.182 131 C CA -0.741 58.248 59.018 -0.049 0.000 1.432 131 C CB 0.055 27.781 27.740 -0.023 0.000 1.933 131 C HN 0.611 nan 8.230 nan 0.000 0.473 132 I N 5.612 126.160 120.570 -0.038 0.000 2.378 132 I HA 0.512 4.682 4.170 0.000 0.000 0.291 132 I C -0.432 175.677 176.117 -0.013 0.000 0.992 132 I CA -0.366 60.919 61.300 -0.025 0.000 1.154 132 I CB 1.518 39.495 38.000 -0.038 0.000 1.315 132 I HN 0.528 nan 8.210 nan 0.000 0.448 133 I N 5.676 126.247 120.570 0.001 0.000 2.418 133 I HA 0.542 4.712 4.170 0.000 0.000 0.287 133 I C -0.166 175.957 176.117 0.010 0.000 1.008 133 I CA -0.406 60.898 61.300 0.006 0.000 1.104 133 I CB 1.878 39.887 38.000 0.015 0.000 1.264 133 I HN 0.612 nan 8.210 nan 0.000 0.438 134 A N 5.151 127.974 122.820 0.005 0.000 2.323 134 A HA 0.908 5.228 4.320 0.000 0.000 0.305 134 A C -0.097 177.491 177.584 0.007 0.000 1.275 134 A CA -0.277 51.764 52.037 0.007 0.000 0.804 134 A CB 0.757 19.758 19.000 0.001 0.000 1.152 134 A HN 0.879 nan 8.150 nan 0.000 0.487 135 G N 0.769 109.575 108.800 0.011 0.000 2.489 135 G HA2 0.432 4.392 3.960 0.000 0.000 0.305 135 G HA3 0.432 4.392 3.960 0.000 0.000 0.305 135 G C -0.374 174.532 174.900 0.009 0.000 1.311 135 G CA -0.154 44.951 45.100 0.008 0.000 0.813 135 G HN 0.243 nan 8.290 nan 0.000 0.480 136 D N 0.108 120.512 120.400 0.006 0.000 2.127 136 D HA -0.093 4.547 4.640 0.000 0.000 0.190 136 D C 0.752 177.055 176.300 0.006 0.000 1.000 136 D CA 1.652 55.655 54.000 0.005 0.000 0.839 136 D CB -0.014 40.787 40.800 0.003 0.000 0.955 136 D HN 0.355 nan 8.370 nan 0.000 0.446 137 N N 0.284 118.989 118.700 0.008 0.000 2.790 137 N HA 0.249 4.989 4.740 0.000 0.000 0.256 137 N C -2.701 172.818 175.510 0.015 0.000 1.409 137 N CA -0.873 52.182 53.050 0.009 0.000 0.799 137 N CB 1.865 40.354 38.487 0.004 0.000 1.170 137 N HN -0.050 nan 8.380 nan 0.000 0.507 138 P HA 0.002 nan 4.420 nan 0.000 0.262 138 P C -0.647 176.673 177.300 0.034 0.000 1.199 138 P CA 0.058 63.176 63.100 0.031 0.000 0.763 138 P CB 0.578 32.304 31.700 0.044 0.000 0.790 139 D N 2.872 123.288 120.400 0.027 0.000 2.374 139 D HA 0.241 4.881 4.640 0.000 0.000 0.240 139 D C 1.323 177.642 176.300 0.032 0.000 1.229 139 D CA -0.184 53.831 54.000 0.026 0.000 0.895 139 D CB 0.787 41.599 40.800 0.019 0.000 1.046 139 D HN 0.292 nan 8.370 nan 0.000 0.498 140 A N 4.410 127.255 122.820 0.042 0.000 1.873 140 A HA -0.196 4.124 4.320 0.000 0.000 0.218 140 A C 2.191 179.793 177.584 0.031 0.000 1.193 140 A CA 2.210 54.276 52.037 0.047 0.000 0.629 140 A CB -0.869 18.171 19.000 0.067 0.000 0.826 140 A HN 0.649 nan 8.150 nan 0.000 0.447 141 A N -0.852 121.983 122.820 0.025 0.000 1.892 141 A HA -0.141 4.179 4.320 0.000 0.000 0.218 141 A C 2.157 179.754 177.584 0.021 0.000 1.188 141 A CA 2.009 54.059 52.037 0.020 0.000 0.631 141 A CB -0.696 18.314 19.000 0.017 0.000 0.822 141 A HN 0.655 nan 8.150 nan 0.000 0.447 142 L N -0.394 120.842 121.223 0.022 0.000 2.017 142 L HA -0.098 4.242 4.340 0.000 0.000 0.208 142 L C 2.828 179.712 176.870 0.024 0.000 1.073 142 L CA 2.221 57.075 54.840 0.022 0.000 0.745 142 L CB -1.049 41.023 42.059 0.020 0.000 0.894 142 L HN 0.392 nan 8.230 nan 0.000 0.432 143 A N -0.761 122.072 122.820 0.023 0.000 1.873 143 A HA -0.250 4.070 4.320 0.000 0.000 0.218 143 A C 2.238 179.836 177.584 0.024 0.000 1.193 143 A CA 2.093 54.142 52.037 0.021 0.000 0.629 143 A CB -1.158 17.854 19.000 0.020 0.000 0.826 143 A HN 0.455 nan 8.150 nan 0.000 0.447 144 L N 0.267 121.504 121.223 0.024 0.000 1.990 144 L HA -0.213 4.127 4.340 0.000 0.000 0.213 144 L C 2.284 179.176 176.870 0.036 0.000 1.072 144 L CA 2.771 57.627 54.840 0.027 0.000 0.755 144 L CB -1.070 41.002 42.059 0.021 0.000 0.889 144 L HN 0.651 nan 8.230 nan 0.000 0.432 145 E N -0.305 119.915 120.200 0.033 0.000 2.048 145 E HA -0.321 4.029 4.350 0.000 0.000 0.202 145 E C 2.198 178.829 176.600 0.052 0.000 1.021 145 E CA 2.072 58.495 56.400 0.038 0.000 0.825 145 E CB -0.126 29.592 29.700 0.031 0.000 0.756 145 E HN 0.529 nan 8.360 nan 0.000 0.454 146 K N -0.168 120.261 120.400 0.049 0.000 2.152 146 K HA -0.163 4.157 4.320 0.000 0.000 0.206 146 K C 2.069 178.722 176.600 0.088 0.000 1.048 146 K CA 1.161 57.485 56.287 0.062 0.000 0.933 146 K CB -0.152 32.373 32.500 0.040 0.000 0.721 146 K HN 0.185 nan 8.250 nan 0.000 0.447 147 A N 1.353 124.213 122.820 0.066 0.000 1.897 147 A HA -0.119 4.201 4.320 0.000 0.000 0.215 147 A C 1.986 179.650 177.584 0.133 0.000 1.181 147 A CA 1.061 53.143 52.037 0.076 0.000 0.620 147 A CB -0.216 18.811 19.000 0.044 0.000 0.821 147 A HN 0.161 nan 8.150 nan 0.000 0.443 148 R N -0.584 119.977 120.500 0.101 0.000 2.090 148 R HA 0.013 4.353 4.340 0.000 0.000 0.228 148 R C 2.369 178.731 176.300 0.104 0.000 1.110 148 R CA 1.079 57.235 56.100 0.094 0.000 0.973 148 R CB -0.442 29.895 30.300 0.062 0.000 0.869 148 R HN 0.487 nan 8.270 nan 0.000 0.440 149 A N 1.304 124.189 122.820 0.108 0.000 2.067 149 A HA -0.116 4.204 4.320 0.000 0.000 0.219 149 A C 0.749 178.409 177.584 0.128 0.000 1.158 149 A CA 0.152 52.247 52.037 0.097 0.000 0.661 149 A CB -0.471 18.583 19.000 0.090 0.000 0.801 149 A HN 0.237 nan 8.150 nan 0.000 0.452 150 F N 1.749 121.714 119.950 0.025 0.000 2.612 150 F HA 0.149 4.676 4.527 0.000 0.000 0.389 150 F C -0.937 174.882 175.800 0.031 0.000 1.055 150 F CA -2.049 55.969 58.000 0.029 0.000 1.232 150 F CB 0.505 39.524 39.000 0.032 0.000 1.044 150 F HN 0.047 nan 8.300 nan 0.000 0.560 151 P HA 0.009 nan 4.420 nan 0.000 0.214 151 P C 0.224 177.261 177.300 -0.438 0.000 1.169 151 P CA 1.869 64.678 63.100 -0.484 0.000 0.908 151 P CB -0.363 31.038 31.700 -0.497 0.000 0.791 152 G N -2.313 106.031 108.800 -0.760 0.000 2.539 152 G HA2 -0.100 3.860 3.960 0.000 0.000 0.686 152 G HA3 -0.100 3.860 3.960 0.000 0.000 0.686 152 G C 0.047 174.861 174.900 -0.142 0.000 1.258 152 G CA -0.480 44.472 45.100 -0.246 0.000 0.846 152 G HN 0.190 nan 8.290 nan 0.000 0.647 153 L N 0.130 121.414 121.223 0.101 0.000 2.418 153 L HA 0.138 4.479 4.340 0.000 0.000 0.218 153 L C 1.581 178.602 176.870 0.253 0.000 1.125 153 L CA 0.181 55.137 54.840 0.193 0.000 0.835 153 L CB -0.218 42.015 42.059 0.291 0.000 0.953 153 L HN 0.587 nan 8.230 nan 0.000 0.454 154 N N 0.484 119.307 118.700 0.205 0.000 2.447 154 N HA 0.108 4.848 4.740 0.000 0.000 0.263 154 N C 0.958 176.515 175.510 0.079 0.000 1.226 154 N CA 0.629 53.813 53.050 0.223 0.000 0.906 154 N CB 0.423 38.996 38.487 0.144 0.000 1.060 154 N HN 0.252 nan 8.380 nan 0.000 0.468 155 G N 3.267 112.078 108.800 0.019 0.000 2.249 155 G HA2 -0.292 3.668 3.960 0.000 0.000 0.273 155 G HA3 -0.292 3.668 3.960 0.000 0.000 0.273 155 G C -0.047 174.821 174.900 -0.053 0.000 1.036 155 G CA -0.021 45.048 45.100 -0.051 0.000 0.824 155 G HN 0.574 nan 8.290 nan 0.000 0.504 156 M N 1.275 120.849 119.600 -0.044 0.000 2.036 156 M HA 0.289 4.769 4.480 0.000 0.000 0.337 156 M C -0.373 175.903 176.300 -0.040 0.000 1.012 156 M CA -0.812 54.473 55.300 -0.025 0.000 0.962 156 M CB 0.694 33.302 32.600 0.013 0.000 1.423 156 M HN 0.149 nan 8.290 nan 0.000 0.405 157 D N 4.594 124.973 120.400 -0.035 0.000 2.342 157 D HA 0.081 4.721 4.640 0.000 0.000 0.260 157 D C 0.263 176.578 176.300 0.025 0.000 1.278 157 D CA 0.278 54.265 54.000 -0.022 0.000 0.910 157 D CB 0.552 41.366 40.800 0.024 0.000 1.079 157 D HN 0.700 nan 8.370 nan 0.000 0.496 158 L N 3.329 124.566 121.223 0.024 0.000 2.616 158 L HA 0.217 4.557 4.340 0.000 0.000 0.229 158 L C 2.241 179.159 176.870 0.080 0.000 1.110 158 L CA 0.154 55.033 54.840 0.066 0.000 0.884 158 L CB 0.005 42.117 42.059 0.089 0.000 1.115 158 L HN 0.484 nan 8.230 nan 0.000 0.481 159 A N 1.872 124.734 122.820 0.070 0.000 1.883 159 A HA -0.254 4.066 4.320 0.000 0.000 0.217 159 A C 2.297 179.988 177.584 0.179 0.000 1.186 159 A CA 2.196 54.310 52.037 0.128 0.000 0.624 159 A CB -0.376 18.676 19.000 0.087 0.000 0.822 159 A HN 0.514 nan 8.150 nan 0.000 0.444 160 K N -0.709 119.791 120.400 0.167 0.000 2.152 160 K HA -0.159 4.161 4.320 0.000 0.000 0.206 160 K C 1.434 178.081 176.600 0.079 0.000 1.048 160 K CA 1.590 57.938 56.287 0.101 0.000 0.933 160 K CB -0.267 32.253 32.500 0.033 0.000 0.721 160 K HN 0.395 nan 8.250 nan 0.000 0.447 161 E N 0.903 121.156 120.200 0.088 0.000 2.152 161 E HA -0.070 4.280 4.350 0.000 0.000 0.192 161 E C 1.854 178.519 176.600 0.108 0.000 0.983 161 E CA 1.126 57.578 56.400 0.088 0.000 0.818 161 E CB 0.187 29.942 29.700 0.093 0.000 0.758 161 E HN 0.253 nan 8.360 nan 0.000 0.467 162 V N 0.720 120.706 119.914 0.120 0.000 3.578 162 V HA 0.044 4.164 4.120 0.000 0.000 0.290 162 V C 1.026 177.191 176.094 0.119 0.000 1.376 162 V CA 0.150 62.531 62.300 0.135 0.000 1.083 162 V CB 0.574 32.467 31.823 0.116 0.000 0.911 162 V HN 0.077 nan 8.190 nan 0.000 0.433 163 T N 0.353 114.977 114.554 0.117 0.000 2.868 163 T HA 0.186 4.536 4.350 0.000 0.000 0.292 163 T C 0.526 175.288 174.700 0.103 0.000 1.028 163 T CA 0.330 62.498 62.100 0.113 0.000 1.059 163 T CB 1.222 70.171 68.868 0.134 0.000 0.991 163 T HN 0.389 nan 8.240 nan 0.000 0.531 164 T N 1.616 116.239 114.554 0.116 0.000 2.855 164 T HA 0.374 4.724 4.350 0.000 0.000 0.314 164 T C 1.304 176.059 174.700 0.092 0.000 1.077 164 T CA 0.110 62.288 62.100 0.129 0.000 1.095 164 T CB 0.147 69.163 68.868 0.246 0.000 0.987 164 T HN 0.710 nan 8.240 nan 0.000 0.546 165 A N 3.631 126.497 122.820 0.076 0.000 1.874 165 A HA 0.202 4.522 4.320 0.000 0.000 0.214 165 A C 0.949 178.567 177.584 0.057 0.000 1.189 165 A CA 0.837 52.906 52.037 0.053 0.000 0.615 165 A CB -0.092 18.932 19.000 0.039 0.000 0.830 165 A HN 0.853 nan 8.150 nan 0.000 0.443 166 E N -1.042 119.209 120.200 0.084 0.000 2.263 166 E HA 0.590 4.941 4.350 0.000 0.000 0.264 166 E C -0.405 176.298 176.600 0.171 0.000 0.923 166 E CA -0.592 55.867 56.400 0.098 0.000 0.802 166 E CB 1.857 31.614 29.700 0.095 0.000 1.228 166 E HN 0.391 nan 8.360 nan 0.000 0.417 167 A N 1.509 124.400 122.820 0.119 0.000 2.310 167 A HA 0.508 4.828 4.320 0.000 0.000 0.260 167 A C -0.840 176.893 177.584 0.248 0.000 1.112 167 A CA 0.224 52.319 52.037 0.097 0.000 0.804 167 A CB 0.053 19.054 19.000 0.002 0.000 1.081 167 A HN 0.657 nan 8.150 nan 0.000 0.499 168 Y N -2.404 117.924 120.300 0.047 0.000 2.717 168 Y HA 0.521 5.071 4.550 0.000 0.000 0.345 168 Y C -0.518 175.454 175.900 0.119 0.000 1.187 168 Y CA -0.467 57.680 58.100 0.078 0.000 1.128 168 Y CB 0.142 38.656 38.460 0.090 0.000 1.360 168 Y HN 1.010 nan 8.280 nan 0.000 0.467 169 S N 3.026 118.858 115.700 0.219 0.000 2.616 169 S HA 0.641 5.111 4.470 0.000 0.000 0.277 169 S C -1.345 173.464 174.600 0.348 0.000 1.234 169 S CA -0.234 58.071 58.200 0.176 0.000 1.028 169 S CB 1.162 64.437 63.200 0.124 0.000 0.988 169 S HN 1.070 nan 8.310 nan 0.000 0.522 170 W N 3.889 125.226 121.300 0.062 0.000 3.132 170 W HA 0.375 5.035 4.660 0.000 0.000 0.337 170 W C -0.922 175.633 176.519 0.060 0.000 1.082 170 W CA -0.383 57.020 57.345 0.097 0.000 1.242 170 W CB 1.536 31.047 29.460 0.085 0.000 1.354 170 W HN 0.922 nan 8.180 nan 0.000 0.461 171 T N 1.039 115.481 114.554 -0.186 0.000 3.516 171 T HA 0.162 4.512 4.350 0.000 0.000 0.300 171 T C -0.375 174.206 174.700 -0.198 0.000 0.995 171 T CA -0.213 61.849 62.100 -0.063 0.000 0.982 171 T CB 0.311 69.159 68.868 -0.033 0.000 1.199 171 T HN 0.470 nan 8.240 nan 0.000 0.481 172 Q N 0.821 120.312 119.800 -0.515 0.000 2.257 172 Q HA 0.634 4.974 4.340 0.000 0.000 0.255 172 Q C 0.434 176.487 176.000 0.088 0.000 0.920 172 Q CA -0.645 54.970 55.803 -0.314 0.000 0.927 172 Q CB 1.167 29.559 28.738 -0.576 0.000 1.229 172 Q HN 0.558 nan 8.270 nan 0.000 0.433 173 G N 1.956 110.792 108.800 0.059 0.000 2.525 173 G HA2 0.255 4.215 3.960 0.000 0.000 0.287 173 G HA3 0.255 4.215 3.960 0.000 0.000 0.287 173 G C -0.502 174.476 174.900 0.131 0.000 1.350 173 G CA -0.552 44.608 45.100 0.100 0.000 1.039 173 G HN 0.640 nan 8.290 nan 0.000 0.513 174 S N -1.229 114.533 115.700 0.103 0.000 2.600 174 S HA 0.219 4.689 4.470 0.000 0.000 0.265 174 S C -0.609 174.103 174.600 0.186 0.000 1.325 174 S CA -0.286 57.997 58.200 0.139 0.000 1.002 174 S CB 0.714 63.967 63.200 0.090 0.000 0.921 174 S HN 0.481 nan 8.310 nan 0.000 0.554 175 W N 2.292 123.609 121.300 0.029 0.000 2.316 175 W HA 0.466 5.126 4.660 0.000 0.000 0.321 175 W C 0.008 176.546 176.519 0.033 0.000 1.203 175 W CA -0.425 56.939 57.345 0.032 0.000 1.214 175 W CB 0.598 30.079 29.460 0.036 0.000 1.169 175 W HN 0.624 nan 8.180 nan 0.000 0.561 176 T N 3.874 117.917 114.554 -0.850 0.000 2.863 176 T HA 0.227 4.577 4.350 0.000 0.000 0.285 176 T C 0.280 173.998 174.700 -1.637 0.000 1.009 176 T CA -0.857 60.689 62.100 -0.923 0.000 0.989 176 T CB 1.683 70.294 68.868 -0.430 0.000 1.004 176 T HN 0.689 nan 8.240 nan 0.000 0.455 177 L N 2.543 123.051 121.223 -1.192 0.000 2.079 177 L HA -0.027 4.313 4.340 0.000 0.000 0.210 177 L C 2.373 179.020 176.870 -0.371 0.000 1.081 177 L CA 2.212 56.622 54.840 -0.716 0.000 0.752 177 L CB -0.999 40.997 42.059 -0.105 0.000 0.896 177 L HN 0.951 nan 8.230 nan 0.000 0.433 178 T N -1.172 113.182 114.554 -0.332 0.000 2.732 178 T HA 0.009 4.359 4.350 0.000 0.000 0.261 178 T C 1.374 175.963 174.700 -0.184 0.000 1.040 178 T CA 1.162 63.148 62.100 -0.191 0.000 1.145 178 T CB -0.569 68.217 68.868 -0.136 0.000 0.866 178 T HN 0.505 nan 8.240 nan 0.000 0.427 179 G N -0.093 108.557 108.800 -0.250 0.000 3.575 179 G HA2 0.496 4.456 3.960 0.000 0.000 0.273 179 G HA3 0.496 4.456 3.960 0.000 0.000 0.273 179 G C 0.880 175.667 174.900 -0.188 0.000 1.053 179 G CA 0.246 45.244 45.100 -0.170 0.000 0.803 179 G HN 0.729 nan 8.290 nan 0.000 0.528 180 G N 0.641 109.220 108.800 -0.367 0.000 2.614 180 G HA2 -0.311 3.649 3.960 0.000 0.000 0.303 180 G HA3 -0.311 3.649 3.960 0.000 0.000 0.303 180 G C 0.207 175.048 174.900 -0.097 0.000 1.270 180 G CA 0.084 45.019 45.100 -0.274 0.000 0.988 180 G HN 0.589 nan 8.290 nan 0.000 0.551 181 L N 3.246 124.608 121.223 0.232 0.000 2.319 181 L HA 0.331 4.671 4.340 0.000 0.000 0.280 181 L C -1.156 175.755 176.870 0.068 0.000 1.099 181 L CA -1.464 53.500 54.840 0.207 0.000 0.828 181 L CB 0.988 43.182 42.059 0.225 0.000 1.150 181 L HN 0.460 nan 8.230 nan 0.000 0.442 182 P HA 0.087 nan 4.420 nan 0.000 0.274 182 P C -1.000 176.286 177.300 -0.023 0.000 1.246 182 P CA -0.600 62.496 63.100 -0.006 0.000 0.795 182 P CB 0.701 32.395 31.700 -0.010 0.000 1.006 183 Q N -0.095 119.683 119.800 -0.037 0.000 2.314 183 Q HA 0.379 4.719 4.340 0.000 0.000 0.258 183 Q C 0.143 176.095 176.000 -0.081 0.000 0.954 183 Q CA -0.337 55.433 55.803 -0.054 0.000 0.890 183 Q CB 0.969 29.681 28.738 -0.044 0.000 1.210 183 Q HN 0.545 nan 8.270 nan 0.000 0.410 184 A N 3.700 126.446 122.820 -0.124 0.000 2.561 184 A HA -0.006 4.314 4.320 0.000 0.000 0.234 184 A C 0.059 177.581 177.584 -0.103 0.000 1.055 184 A CA 0.332 52.271 52.037 -0.163 0.000 0.756 184 A CB 0.203 19.056 19.000 -0.245 0.000 0.986 184 A HN 0.663 nan 8.150 nan 0.000 0.505 185 K N 0.718 121.065 120.400 -0.089 0.000 2.118 185 K HA 0.282 4.602 4.320 0.000 0.000 0.240 185 K C -0.191 176.377 176.600 -0.054 0.000 1.035 185 K CA -0.196 56.056 56.287 -0.058 0.000 0.899 185 K CB 0.344 32.819 32.500 -0.040 0.000 1.085 185 K HN 0.588 nan 8.250 nan 0.000 0.498 186 K N 1.360 121.734 120.400 -0.044 0.000 2.143 186 K HA 0.050 4.370 4.320 0.000 0.000 0.272 186 K C 0.577 177.153 176.600 -0.039 0.000 1.001 186 K CA 0.118 56.381 56.287 -0.040 0.000 0.915 186 K CB 1.016 33.494 32.500 -0.037 0.000 1.047 186 K HN 0.469 nan 8.250 nan 0.000 0.458 187 E N 1.258 121.435 120.200 -0.038 0.000 2.065 187 E HA -0.309 4.041 4.350 0.000 0.000 0.201 187 E C 1.151 177.721 176.600 -0.050 0.000 1.016 187 E CA 2.101 58.476 56.400 -0.042 0.000 0.818 187 E CB -0.030 29.641 29.700 -0.049 0.000 0.749 187 E HN 0.770 nan 8.360 nan 0.000 0.453 188 D N 0.739 121.110 120.400 -0.048 0.000 2.203 188 D HA -0.242 4.398 4.640 0.000 0.000 0.199 188 D C 1.513 177.775 176.300 -0.063 0.000 0.997 188 D CA 1.422 55.391 54.000 -0.052 0.000 0.863 188 D CB -0.491 40.284 40.800 -0.042 0.000 0.928 188 D HN 0.241 nan 8.370 nan 0.000 0.458 189 E N -0.722 119.443 120.200 -0.058 0.000 2.204 189 E HA -0.012 4.338 4.350 0.000 0.000 0.195 189 E C 0.194 176.742 176.600 -0.087 0.000 0.990 189 E CA 0.349 56.712 56.400 -0.063 0.000 0.821 189 E CB 0.045 29.716 29.700 -0.049 0.000 0.750 189 E HN 0.398 nan 8.360 nan 0.000 0.477 190 L N 0.778 121.948 121.223 -0.090 0.000 2.296 190 L HA 0.200 4.540 4.340 0.000 0.000 0.286 190 L C -1.809 174.935 176.870 -0.210 0.000 1.023 190 L CA -1.909 52.854 54.840 -0.128 0.000 0.812 190 L CB 1.333 43.364 42.059 -0.048 0.000 1.223 190 L HN -0.151 nan 8.230 nan 0.000 0.421 191 P HA -0.090 nan 4.420 nan 0.000 0.212 191 P C -0.050 176.965 177.300 -0.476 0.000 1.180 191 P CA 1.156 63.884 63.100 -0.619 0.000 0.906 191 P CB 0.078 31.090 31.700 -1.146 0.000 0.782 192 F N -1.667 118.317 119.950 0.057 0.000 2.370 192 F HA 0.386 4.913 4.527 0.000 0.000 0.319 192 F C 1.093 176.981 175.800 0.146 0.000 1.129 192 F CA -0.862 57.186 58.000 0.080 0.000 1.109 192 F CB -0.340 38.680 39.000 0.034 0.000 1.262 192 F HN -0.016 nan 8.300 nan 0.000 0.534 193 H N 0.709 119.913 119.070 0.223 0.000 2.762 193 H HA 0.605 5.162 4.556 0.000 0.000 0.310 193 H C -1.768 173.635 175.328 0.124 0.000 1.004 193 H CA -0.609 55.521 56.048 0.137 0.000 1.267 193 H CB 1.360 31.181 29.762 0.097 0.000 1.437 193 H HN 0.491 nan 8.280 nan 0.000 0.498 194 V N 6.303 126.240 119.914 0.037 0.000 2.435 194 V HA 0.167 4.287 4.120 0.000 0.000 0.290 194 V C -0.160 175.820 176.094 -0.191 0.000 1.030 194 V CA -0.710 61.553 62.300 -0.062 0.000 0.881 194 V CB 1.857 33.769 31.823 0.148 0.000 0.983 194 V HN 0.515 nan 8.190 nan 0.000 0.445 195 V N 4.781 124.553 119.914 -0.237 0.000 2.383 195 V HA 0.669 4.789 4.120 0.000 0.000 0.275 195 V C 0.433 176.477 176.094 -0.082 0.000 1.036 195 V CA -0.328 61.847 62.300 -0.207 0.000 0.889 195 V CB 1.392 33.080 31.823 -0.226 0.000 0.985 195 V HN 0.959 nan 8.190 nan 0.000 0.459 196 A N 5.128 127.890 122.820 -0.097 0.000 2.291 196 A HA 0.676 4.997 4.320 0.000 0.000 0.311 196 A C -0.946 176.494 177.584 -0.240 0.000 1.224 196 A CA -0.478 51.530 52.037 -0.050 0.000 0.821 196 A CB 0.257 19.309 19.000 0.087 0.000 1.172 196 A HN 0.705 nan 8.150 nan 0.000 0.494 197 Y N 1.743 121.756 120.300 -0.479 0.000 2.496 197 Y HA 0.125 4.675 4.550 0.000 0.000 0.334 197 Y C 0.698 176.039 175.900 -0.931 0.000 1.080 197 Y CA 0.604 58.246 58.100 -0.763 0.000 1.355 197 Y CB 0.719 38.519 38.460 -1.099 0.000 1.193 197 Y HN 0.715 nan 8.280 nan 0.000 0.523 198 D N 4.032 124.138 120.400 -0.490 0.000 2.435 198 D HA 0.058 4.698 4.640 0.000 0.000 0.230 198 D C -0.397 175.815 176.300 -0.146 0.000 1.215 198 D CA 0.022 53.860 54.000 -0.271 0.000 0.947 198 D CB -0.203 40.544 40.800 -0.088 0.000 1.048 198 D HN 0.287 nan 8.370 nan 0.000 0.512 199 F N 1.375 121.328 119.950 0.004 0.000 2.692 199 F HA 0.338 4.865 4.527 0.000 0.000 0.303 199 F C 1.797 177.584 175.800 -0.022 0.000 1.114 199 F CA -0.297 57.700 58.000 -0.004 0.000 1.361 199 F CB 0.048 39.010 39.000 -0.063 0.000 1.063 199 F HN 0.522 nan 8.300 nan 0.000 0.550 200 G N 0.451 109.304 108.800 0.088 0.000 2.455 200 G HA2 0.127 4.087 3.960 0.000 0.000 0.169 200 G HA3 0.127 4.087 3.960 0.000 0.000 0.169 200 G C 0.079 174.956 174.900 -0.037 0.000 1.074 200 G CA -0.549 44.550 45.100 -0.002 0.000 0.796 200 G HN 0.544 nan 8.290 nan 0.000 0.489 201 A N 0.299 123.106 122.820 -0.022 0.000 2.511 201 A HA 0.569 4.889 4.320 0.000 0.000 0.242 201 A C 0.782 178.341 177.584 -0.043 0.000 1.069 201 A CA 0.464 52.489 52.037 -0.019 0.000 0.763 201 A CB 0.361 19.343 19.000 -0.030 0.000 1.001 201 A HN 0.505 nan 8.150 nan 0.000 0.498 202 K N 1.762 122.149 120.400 -0.021 0.000 2.276 202 K HA 0.177 4.497 4.320 0.000 0.000 0.283 202 K C 0.912 177.462 176.600 -0.083 0.000 1.044 202 K CA -0.457 55.812 56.287 -0.030 0.000 0.944 202 K CB 1.035 33.535 32.500 -0.000 0.000 1.012 202 K HN 0.691 nan 8.250 nan 0.000 0.472 203 R N 1.486 121.935 120.500 -0.084 0.000 2.139 203 R HA -0.227 4.113 4.340 0.000 0.000 0.243 203 R C 1.528 177.770 176.300 -0.097 0.000 1.145 203 R CA 1.452 57.464 56.100 -0.147 0.000 0.976 203 R CB -0.243 30.082 30.300 0.041 0.000 0.866 203 R HN 0.560 nan 8.270 nan 0.000 0.449 204 N N 0.920 119.602 118.700 -0.030 0.000 2.188 204 N HA -0.058 4.682 4.740 0.000 0.000 0.184 204 N C 1.655 177.132 175.510 -0.055 0.000 1.018 204 N CA 0.877 53.922 53.050 -0.008 0.000 0.858 204 N CB -0.025 38.471 38.487 0.015 0.000 0.989 204 N HN 0.138 nan 8.380 nan 0.000 0.426 205 I N 0.364 120.910 120.570 -0.041 0.000 2.118 205 I HA -0.323 3.847 4.170 0.000 0.000 0.241 205 I C 1.790 177.780 176.117 -0.212 0.000 1.070 205 I CA 1.062 62.344 61.300 -0.030 0.000 1.327 205 I CB -0.414 37.586 38.000 0.000 0.000 1.034 205 I HN 0.170 nan 8.210 nan 0.000 0.405 206 L N -0.090 120.957 121.223 -0.293 0.000 2.083 206 L HA -0.184 4.156 4.340 0.000 0.000 0.209 206 L C 2.707 179.514 176.870 -0.105 0.000 1.083 206 L CA 1.369 55.967 54.840 -0.404 0.000 0.752 206 L CB -0.732 40.696 42.059 -1.051 0.000 0.899 206 L HN 0.130 nan 8.230 nan 0.000 0.433 207 R N -0.182 120.332 120.500 0.023 0.000 2.066 207 R HA -0.048 4.292 4.340 0.000 0.000 0.232 207 R C 2.429 178.732 176.300 0.005 0.000 1.131 207 R CA 1.401 57.620 56.100 0.199 0.000 0.955 207 R CB -0.229 30.191 30.300 0.201 0.000 0.851 207 R HN 0.271 nan 8.270 nan 0.000 0.432 208 M N 0.318 119.812 119.600 -0.177 0.000 2.213 208 M HA -0.177 4.303 4.480 0.000 0.000 0.263 208 M C 2.013 178.045 176.300 -0.446 0.000 1.062 208 M CA 1.523 56.583 55.300 -0.400 0.000 1.105 208 M CB -0.159 32.014 32.600 -0.711 0.000 1.385 208 M HN 0.168 nan 8.290 nan 0.000 0.417 209 L N -1.053 119.960 121.223 -0.350 0.000 2.017 209 L HA -0.184 4.156 4.340 0.000 0.000 0.208 209 L C 2.403 179.284 176.870 0.018 0.000 1.073 209 L CA 0.884 55.650 54.840 -0.124 0.000 0.745 209 L CB -0.872 41.166 42.059 -0.034 0.000 0.894 209 L HN 0.077 nan 8.230 nan 0.000 0.432 210 V N -0.096 119.854 119.914 0.059 0.000 2.392 210 V HA -0.317 3.803 4.120 0.000 0.000 0.249 210 V C 1.999 178.134 176.094 0.068 0.000 1.059 210 V CA 1.917 64.286 62.300 0.116 0.000 1.051 210 V CB -0.580 31.355 31.823 0.186 0.000 0.658 210 V HN 0.440 nan 8.190 nan 0.000 0.455 211 D N -0.092 120.321 120.400 0.021 0.000 2.309 211 D HA -0.099 4.541 4.640 0.000 0.000 0.212 211 D C 1.870 178.186 176.300 0.026 0.000 0.968 211 D CA 0.921 54.924 54.000 0.005 0.000 0.882 211 D CB -0.162 40.612 40.800 -0.042 0.000 0.918 211 D HN 0.438 nan 8.370 nan 0.000 0.503 212 R N -0.728 119.805 120.500 0.055 0.000 2.694 212 R HA 0.337 4.677 4.340 0.000 0.000 0.334 212 R C 0.825 177.278 176.300 0.255 0.000 1.143 212 R CA 0.124 56.302 56.100 0.130 0.000 1.073 212 R CB 0.575 30.948 30.300 0.122 0.000 1.366 212 R HN -0.043 nan 8.270 nan 0.000 0.577 213 G N 0.757 109.648 108.800 0.153 0.000 2.273 213 G HA2 -0.298 3.662 3.960 0.000 0.000 0.280 213 G HA3 -0.298 3.662 3.960 0.000 0.000 0.280 213 G C -0.047 174.928 174.900 0.126 0.000 1.047 213 G CA -0.089 45.047 45.100 0.061 0.000 0.869 213 G HN 0.424 nan 8.290 nan 0.000 0.502 214 C N 1.038 120.469 119.300 0.219 0.000 2.264 214 C HA 0.649 5.109 4.460 0.000 0.000 0.324 214 C C 0.960 176.068 174.990 0.197 0.000 1.267 214 C CA -1.105 58.073 59.018 0.266 0.000 1.618 214 C CB 0.244 28.142 27.740 0.263 0.000 2.278 214 C HN 0.717 nan 8.230 nan 0.000 0.499 215 R N 3.800 124.416 120.500 0.193 0.000 2.308 215 R HA 0.732 5.072 4.340 0.000 0.000 0.305 215 R C -1.123 175.352 176.300 0.291 0.000 1.053 215 R CA -0.352 55.859 56.100 0.185 0.000 0.957 215 R CB 0.472 30.828 30.300 0.094 0.000 1.022 215 R HN 0.614 nan 8.270 nan 0.000 0.461 216 L N 1.658 123.038 121.223 0.261 0.000 2.365 216 L HA 0.555 4.895 4.340 0.000 0.000 0.267 216 L C -0.001 176.989 176.870 0.201 0.000 1.033 216 L CA -0.984 53.993 54.840 0.228 0.000 0.802 216 L CB 2.068 44.215 42.059 0.147 0.000 1.267 216 L HN 0.671 nan 8.230 nan 0.000 0.457 217 T N 2.022 116.639 114.554 0.106 0.000 3.078 217 T HA 0.431 4.781 4.350 0.000 0.000 0.328 217 T C -0.495 174.101 174.700 -0.172 0.000 0.987 217 T CA -0.413 61.706 62.100 0.031 0.000 1.049 217 T CB 0.555 69.580 68.868 0.262 0.000 1.011 217 T HN 0.125 nan 8.240 nan 0.000 0.463 218 I N 4.090 124.414 120.570 -0.411 0.000 2.519 218 I HA 0.545 4.715 4.170 0.000 0.000 0.287 218 I C 0.596 176.486 176.117 -0.378 0.000 1.047 218 I CA -1.082 59.910 61.300 -0.513 0.000 1.381 218 I CB 0.593 38.007 38.000 -0.976 0.000 1.417 218 I HN 0.406 nan 8.210 nan 0.000 0.540 219 V N 3.905 123.620 119.914 -0.332 0.000 3.007 219 V HA 0.719 4.839 4.120 0.000 0.000 0.311 219 V C -2.796 173.146 176.094 -0.252 0.000 1.120 219 V CA -2.243 59.880 62.300 -0.296 0.000 0.980 219 V CB 1.982 33.545 31.823 -0.433 0.000 1.033 219 V HN 0.505 nan 8.190 nan 0.000 0.429 220 P HA 0.203 nan 4.420 nan 0.000 0.270 220 P C 0.811 178.118 177.300 0.012 0.000 1.227 220 P CA 0.716 63.796 63.100 -0.033 0.000 0.788 220 P CB 0.688 32.389 31.700 0.001 0.000 0.926 221 A N 1.566 124.508 122.820 0.203 0.000 1.933 221 A HA -0.211 4.109 4.320 0.000 0.000 0.218 221 A C 1.611 179.622 177.584 0.712 0.000 1.175 221 A CA 1.691 54.099 52.037 0.618 0.000 0.628 221 A CB -1.144 18.215 19.000 0.599 0.000 0.814 221 A HN 0.600 nan 8.150 nan 0.000 0.444 222 Q N 0.496 120.421 119.800 0.209 0.000 2.228 222 Q HA 0.170 4.510 4.340 0.000 0.000 0.211 222 Q C -0.230 175.888 176.000 0.197 0.000 0.890 222 Q CA 0.059 55.904 55.803 0.071 0.000 0.953 222 Q CB 0.001 28.535 28.738 -0.340 0.000 1.053 222 Q HN 0.443 nan 8.270 nan 0.000 0.471 223 T N 1.170 115.882 114.554 0.264 0.000 2.919 223 T HA 0.190 4.540 4.350 0.000 0.000 0.302 223 T C 0.305 175.195 174.700 0.316 0.000 1.031 223 T CA -0.361 61.826 62.100 0.144 0.000 1.127 223 T CB 0.768 69.549 68.868 -0.145 0.000 0.952 223 T HN 0.265 nan 8.240 nan 0.000 0.540 224 S N 1.705 117.517 115.700 0.186 0.000 2.565 224 S HA 0.452 4.922 4.470 0.000 0.000 0.274 224 S C 1.617 176.327 174.600 0.183 0.000 1.309 224 S CA -0.655 57.642 58.200 0.162 0.000 1.043 224 S CB 1.251 64.498 63.200 0.079 0.000 0.939 224 S HN 0.796 nan 8.310 nan 0.000 0.504 225 A N 1.968 124.821 122.820 0.055 0.000 1.978 225 A HA -0.146 4.174 4.320 0.000 0.000 0.220 225 A C 1.976 179.592 177.584 0.055 0.000 1.170 225 A CA 1.699 53.684 52.037 -0.086 0.000 0.636 225 A CB -0.837 17.747 19.000 -0.693 0.000 0.810 225 A HN 0.824 nan 8.150 nan 0.000 0.448 226 E N 0.400 120.613 120.200 0.022 0.000 2.049 226 E HA -0.193 4.157 4.350 0.000 0.000 0.198 226 E C 1.673 178.316 176.600 0.073 0.000 1.007 226 E CA 1.667 58.089 56.400 0.038 0.000 0.809 226 E CB -0.266 29.448 29.700 0.023 0.000 0.749 226 E HN 0.563 nan 8.360 nan 0.000 0.450 227 D N -0.631 119.818 120.400 0.082 0.000 2.117 227 D HA -0.090 4.550 4.640 0.000 0.000 0.198 227 D C 1.994 178.353 176.300 0.099 0.000 0.982 227 D CA 0.590 54.636 54.000 0.078 0.000 0.828 227 D CB -0.160 40.676 40.800 0.061 0.000 0.967 227 D HN 0.004 nan 8.370 nan 0.000 0.464 228 V N 0.854 120.861 119.914 0.155 0.000 2.261 228 V HA -0.208 3.912 4.120 0.000 0.000 0.246 228 V C 2.649 178.859 176.094 0.194 0.000 1.047 228 V CA 1.154 63.573 62.300 0.197 0.000 1.015 228 V CB -0.404 31.664 31.823 0.408 0.000 0.642 228 V HN 0.187 nan 8.190 nan 0.000 0.446 229 L N -0.352 121.011 121.223 0.234 0.000 2.127 229 L HA -0.223 4.117 4.340 0.000 0.000 0.211 229 L C 2.578 179.531 176.870 0.139 0.000 1.089 229 L CA 1.555 56.511 54.840 0.194 0.000 0.757 229 L CB -0.643 41.522 42.059 0.176 0.000 0.899 229 L HN 0.321 nan 8.230 nan 0.000 0.434 230 K N -0.313 120.157 120.400 0.117 0.000 2.160 230 K HA -0.214 4.106 4.320 0.000 0.000 0.206 230 K C 1.994 178.656 176.600 0.104 0.000 1.047 230 K CA 1.450 57.794 56.287 0.095 0.000 0.930 230 K CB -0.281 32.265 32.500 0.077 0.000 0.720 230 K HN 0.380 nan 8.250 nan 0.000 0.450 231 M N 0.447 120.118 119.600 0.118 0.000 2.549 231 M HA -0.094 4.386 4.480 0.000 0.000 0.260 231 M C -0.464 175.942 176.300 0.177 0.000 1.076 231 M CA 0.833 56.222 55.300 0.148 0.000 1.090 231 M CB -0.528 32.169 32.600 0.162 0.000 1.418 231 M HN 0.227 nan 8.290 nan 0.000 0.486 232 N N -0.459 118.332 118.700 0.150 0.000 2.727 232 N HA -0.108 4.632 4.740 0.000 0.000 0.251 232 N C -2.623 172.999 175.510 0.186 0.000 1.040 232 N CA -0.412 52.737 53.050 0.165 0.000 0.712 232 N CB -1.326 37.253 38.487 0.153 0.000 0.912 232 N HN 0.259 nan 8.380 nan 0.000 0.545 233 P HA 0.063 nan 4.420 nan 0.000 0.271 233 P C 0.185 177.494 177.300 0.015 0.000 1.216 233 P CA 0.009 63.096 63.100 -0.021 0.000 0.771 233 P CB 0.690 32.305 31.700 -0.142 0.000 0.864 234 D N 0.857 121.276 120.400 0.032 0.000 2.224 234 D HA 0.063 4.703 4.640 0.000 0.000 0.205 234 D C 1.046 177.231 176.300 -0.191 0.000 0.965 234 D CA 1.249 55.287 54.000 0.063 0.000 0.852 234 D CB 0.230 41.134 40.800 0.172 0.000 0.947 234 D HN 0.583 nan 8.370 nan 0.000 0.494 235 G N -0.319 108.368 108.800 -0.188 0.000 2.667 235 G HA2 0.520 4.480 3.960 0.000 0.000 0.294 235 G HA3 0.520 4.480 3.960 0.000 0.000 0.294 235 G C -1.529 173.358 174.900 -0.020 0.000 1.467 235 G CA -0.700 44.294 45.100 -0.176 0.000 0.852 235 G HN -0.014 nan 8.290 nan 0.000 0.521 236 I N 0.754 121.355 120.570 0.052 0.000 2.433 236 I HA 0.545 4.715 4.170 0.000 0.000 0.292 236 I C -1.120 175.051 176.117 0.089 0.000 1.001 236 I CA -0.836 60.425 61.300 -0.065 0.000 1.119 236 I CB 2.087 39.807 38.000 -0.466 0.000 1.289 236 I HN 0.446 nan 8.210 nan 0.000 0.438 237 F N 7.278 127.139 119.950 -0.148 0.000 2.520 237 F HA 0.622 5.149 4.527 0.000 0.000 0.322 237 F C -1.350 174.252 175.800 -0.330 0.000 1.103 237 F CA -0.881 56.926 58.000 -0.323 0.000 0.926 237 F CB 1.305 40.139 39.000 -0.277 0.000 1.154 237 F HN 0.159 nan 8.300 nan 0.000 0.453 238 L N 6.256 126.442 121.223 -1.729 0.000 2.335 238 L HA 0.386 4.726 4.340 0.000 0.000 0.268 238 L C 0.478 176.389 176.870 -1.599 0.000 1.037 238 L CA -0.757 53.323 54.840 -1.266 0.000 0.895 238 L CB 0.601 42.320 42.059 -0.567 0.000 1.266 238 L HN 0.746 nan 8.230 nan 0.000 0.439 239 S N 2.452 117.368 115.700 -1.307 0.000 2.592 239 S HA 0.093 4.564 4.470 0.000 0.000 0.256 239 S C 0.381 174.887 174.600 -0.156 0.000 1.369 239 S CA -0.448 57.466 58.200 -0.476 0.000 0.984 239 S CB 0.525 63.666 63.200 -0.098 0.000 0.919 239 S HN 0.757 nan 8.310 nan 0.000 0.576 240 N N 0.590 119.282 118.700 -0.013 0.000 2.379 240 N HA 0.615 5.355 4.740 0.000 0.000 0.260 240 N C 0.066 175.603 175.510 0.045 0.000 1.254 240 N CA -0.054 53.007 53.050 0.018 0.000 0.958 240 N CB 0.652 39.197 38.487 0.096 0.000 1.208 240 N HN 1.066 nan 8.380 nan 0.000 0.532 241 G N -1.229 107.587 108.800 0.027 0.000 2.338 241 G HA2 0.371 4.331 3.960 0.000 0.000 0.295 241 G HA3 0.371 4.331 3.960 0.000 0.000 0.295 241 G C -3.337 171.568 174.900 0.008 0.000 1.461 241 G CA -0.851 44.265 45.100 0.027 0.000 0.817 241 G HN 0.513 nan 8.290 nan 0.000 0.556 242 P HA 0.554 nan 4.420 nan 0.000 0.277 242 P C 1.069 178.400 177.300 0.051 0.000 1.271 242 P CA 1.078 64.208 63.100 0.050 0.000 0.795 242 P CB 0.770 32.516 31.700 0.077 0.000 1.101 243 G N -0.080 108.793 108.800 0.122 0.000 2.633 243 G HA2 -0.213 3.747 3.960 0.000 0.000 0.263 243 G HA3 -0.213 3.747 3.960 0.000 0.000 0.263 243 G C -0.484 174.350 174.900 -0.110 0.000 1.310 243 G CA -0.078 45.096 45.100 0.123 0.000 0.914 243 G HN 0.678 nan 8.290 nan 0.000 0.569 244 D N 0.875 121.059 120.400 -0.360 0.000 2.341 244 D HA 0.400 5.040 4.640 0.000 0.000 0.245 244 D C -0.823 175.150 176.300 -0.545 0.000 1.106 244 D CA -1.090 52.384 54.000 -0.877 0.000 0.905 244 D CB 1.527 41.933 40.800 -0.656 0.000 1.202 244 D HN 0.062 nan 8.370 nan 0.000 0.426 245 P HA 0.137 nan 4.420 nan 0.000 0.242 245 P C 0.893 177.939 177.300 -0.422 0.000 1.176 245 P CA 0.273 63.095 63.100 -0.464 0.000 0.859 245 P CB 0.303 31.743 31.700 -0.434 0.000 1.010 246 A N 2.741 125.322 122.820 -0.398 0.000 1.870 246 A HA -0.166 4.154 4.320 0.000 0.000 0.219 246 A C -0.167 177.258 177.584 -0.266 0.000 1.224 246 A CA 2.779 54.635 52.037 -0.301 0.000 0.650 246 A CB -2.524 16.320 19.000 -0.259 0.000 0.836 246 A HN 0.225 nan 8.150 nan 0.000 0.454 247 P HA 0.009 nan 4.420 nan 0.000 0.234 247 P C -0.019 177.153 177.300 -0.213 0.000 1.167 247 P CA 0.500 63.495 63.100 -0.175 0.000 0.763 247 P CB -0.698 30.930 31.700 -0.121 0.000 0.835 248 C N 2.893 121.976 119.300 -0.361 0.000 3.424 248 C HA 0.030 4.490 4.460 0.000 0.000 0.577 248 C C 2.107 176.616 174.990 -0.801 0.000 1.086 248 C CA -0.565 58.056 59.018 -0.660 0.000 1.153 248 C CB -2.287 24.951 27.740 -0.835 0.000 1.411 248 C HN 0.424 nan 8.230 nan 0.000 0.636 249 D N 2.262 122.405 120.400 -0.428 0.000 2.160 249 D HA -0.324 4.316 4.640 0.000 0.000 0.189 249 D C 1.591 177.705 176.300 -0.310 0.000 1.003 249 D CA 2.345 56.179 54.000 -0.276 0.000 0.846 249 D CB -0.804 39.940 40.800 -0.094 0.000 0.949 249 D HN 0.642 nan 8.370 nan 0.000 0.446 250 Y N 0.742 120.995 120.300 -0.078 0.000 2.139 250 Y HA -0.064 4.486 4.550 0.000 0.000 0.282 250 Y C 2.849 178.711 175.900 -0.063 0.000 1.179 250 Y CA 1.065 59.138 58.100 -0.045 0.000 1.161 250 Y CB -1.328 37.138 38.460 0.011 0.000 0.970 250 Y HN 0.159 nan 8.280 nan 0.000 0.511 251 A N 2.036 124.409 122.820 -0.744 0.000 1.845 251 A HA -0.124 4.196 4.320 0.000 0.000 0.215 251 A C 2.346 179.705 177.584 -0.375 0.000 1.195 251 A CA 2.171 53.902 52.037 -0.509 0.000 0.616 251 A CB -1.153 17.279 19.000 -0.947 0.000 0.832 251 A HN 0.541 nan 8.150 nan 0.000 0.443 252 I N -0.384 119.932 120.570 -0.422 0.000 2.087 252 I HA -0.308 3.862 4.170 0.000 0.000 0.240 252 I C 2.642 178.629 176.117 -0.216 0.000 1.054 252 I CA 2.182 63.303 61.300 -0.298 0.000 1.311 252 I CB -1.622 36.206 38.000 -0.287 0.000 1.024 252 I HN 0.294 nan 8.210 nan 0.000 0.402 253 T N 1.190 115.632 114.554 -0.187 0.000 2.597 253 T HA -0.281 4.069 4.350 0.000 0.000 0.267 253 T C 2.070 176.657 174.700 -0.188 0.000 1.053 253 T CA 2.076 64.089 62.100 -0.145 0.000 1.165 253 T CB -0.565 68.250 68.868 -0.090 0.000 0.863 253 T HN 0.554 nan 8.240 nan 0.000 0.427 254 A N 0.967 123.670 122.820 -0.194 0.000 1.873 254 A HA -0.140 4.180 4.320 0.000 0.000 0.218 254 A C 2.333 179.565 177.584 -0.588 0.000 1.193 254 A CA 1.853 53.686 52.037 -0.339 0.000 0.629 254 A CB -0.991 17.919 19.000 -0.150 0.000 0.826 254 A HN 0.554 nan 8.150 nan 0.000 0.447 255 I N -0.572 119.866 120.570 -0.221 0.000 2.163 255 I HA -0.365 3.805 4.170 0.000 0.000 0.243 255 I C 2.830 178.918 176.117 -0.048 0.000 1.085 255 I CA 1.905 63.237 61.300 0.053 0.000 1.347 255 I CB -0.510 37.482 38.000 -0.013 0.000 1.044 255 I HN 0.456 nan 8.210 nan 0.000 0.408 256 Q N 0.361 120.085 119.800 -0.126 0.000 2.152 256 Q HA -0.294 4.046 4.340 0.000 0.000 0.206 256 Q C 2.177 178.108 176.000 -0.113 0.000 0.985 256 Q CA 1.666 57.409 55.803 -0.100 0.000 0.863 256 Q CB -0.173 28.502 28.738 -0.104 0.000 0.904 256 Q HN 0.295 nan 8.270 nan 0.000 0.422 257 K N 0.128 120.388 120.400 -0.234 0.000 2.057 257 K HA -0.128 4.193 4.320 0.000 0.000 0.207 257 K C 1.511 177.991 176.600 -0.200 0.000 1.049 257 K CA 1.321 57.444 56.287 -0.273 0.000 0.931 257 K CB -0.101 32.139 32.500 -0.435 0.000 0.714 257 K HN 0.125 nan 8.250 nan 0.000 0.440 258 F N 0.268 120.206 119.950 -0.020 0.000 2.325 258 F HA -0.000 4.527 4.527 0.000 0.000 0.299 258 F C 1.531 177.325 175.800 -0.011 0.000 1.090 258 F CA 0.610 58.602 58.000 -0.012 0.000 1.392 258 F CB -0.393 38.590 39.000 -0.029 0.000 1.053 258 F HN -0.069 nan 8.300 nan 0.000 0.521 259 L N -0.206 121.096 121.223 0.133 0.000 2.622 259 L HA -0.104 4.237 4.340 0.000 0.000 0.233 259 L C 1.501 178.403 176.870 0.054 0.000 1.156 259 L CA 0.983 55.869 54.840 0.076 0.000 0.866 259 L CB -0.433 41.645 42.059 0.032 0.000 0.980 259 L HN 0.235 nan 8.230 nan 0.000 0.448 260 E N -1.519 118.711 120.200 0.050 0.000 2.389 260 E HA 0.041 4.391 4.350 0.000 0.000 0.199 260 E C 0.668 177.307 176.600 0.066 0.000 0.978 260 E CA 0.022 56.446 56.400 0.040 0.000 0.912 260 E CB 0.631 30.339 29.700 0.015 0.000 0.907 260 E HN 0.159 nan 8.360 nan 0.000 0.494 261 T N 0.225 114.836 114.554 0.095 0.000 2.881 261 T HA 0.064 4.414 4.350 0.000 0.000 0.278 261 T C 0.198 174.973 174.700 0.125 0.000 0.982 261 T CA -0.471 61.702 62.100 0.121 0.000 0.989 261 T CB 0.907 69.868 68.868 0.156 0.000 1.058 261 T HN -0.119 nan 8.240 nan 0.000 0.529 262 D N 0.830 121.330 120.400 0.167 0.000 2.340 262 D HA 0.181 4.821 4.640 0.000 0.000 0.220 262 D C 0.527 176.912 176.300 0.142 0.000 1.039 262 D CA 0.148 54.266 54.000 0.197 0.000 0.866 262 D CB -0.009 40.943 40.800 0.253 0.000 0.913 262 D HN 0.416 nan 8.370 nan 0.000 0.523 263 I N 2.833 123.378 120.570 -0.042 0.000 2.618 263 I HA 0.034 4.204 4.170 0.000 0.000 0.284 263 I C -1.998 173.981 176.117 -0.230 0.000 1.146 263 I CA -1.388 59.657 61.300 -0.426 0.000 1.425 263 I CB 0.436 38.255 38.000 -0.301 0.000 1.383 263 I HN -0.282 nan 8.210 nan 0.000 0.562 264 P HA 0.139 nan 4.420 nan 0.000 0.271 264 P C -0.625 176.755 177.300 0.133 0.000 1.226 264 P CA 0.066 63.134 63.100 -0.053 0.000 0.765 264 P CB 0.799 32.412 31.700 -0.146 0.000 0.835 265 V N 5.170 125.209 119.914 0.207 0.000 2.735 265 V HA 0.654 4.774 4.120 0.000 0.000 0.310 265 V C -0.714 175.451 176.094 0.118 0.000 1.061 265 V CA -0.475 61.907 62.300 0.138 0.000 0.913 265 V CB 1.827 33.637 31.823 -0.022 0.000 1.005 265 V HN 0.466 nan 8.190 nan 0.000 0.428 266 F N 2.895 122.603 119.950 -0.404 0.000 2.604 266 F HA 0.827 5.354 4.527 0.000 0.000 0.316 266 F C -0.174 175.232 175.800 -0.657 0.000 1.136 266 F CA -0.583 56.933 58.000 -0.806 0.000 0.989 266 F CB 1.606 39.772 39.000 -1.389 0.000 1.258 266 F HN 0.640 nan 8.300 nan 0.000 0.451 267 G N 5.265 113.589 108.800 -0.793 0.000 2.498 267 G HA2 0.708 4.668 3.960 0.000 0.000 0.312 267 G HA3 0.708 4.668 3.960 0.000 0.000 0.312 267 G C -1.811 172.676 174.900 -0.689 0.000 1.230 267 G CA -0.919 43.673 45.100 -0.847 0.000 0.968 267 G HN 0.713 nan 8.290 nan 0.000 0.481 268 I N 0.864 121.100 120.570 -0.557 0.000 2.466 268 I HA 0.277 4.447 4.170 0.000 0.000 0.289 268 I C 0.897 176.860 176.117 -0.257 0.000 1.026 268 I CA -0.435 60.672 61.300 -0.322 0.000 1.078 268 I CB 1.490 39.380 38.000 -0.183 0.000 1.249 268 I HN 0.913 nan 8.210 nan 0.000 0.429 269 C N 4.334 123.450 119.300 -0.307 0.000 5.860 269 C HA -0.345 4.115 4.460 0.000 0.000 0.327 269 C C 2.060 176.958 174.990 -0.153 0.000 2.423 269 C CA 1.648 60.493 59.018 -0.289 0.000 2.188 269 C CB -1.571 26.010 27.740 -0.265 0.000 3.236 269 C HN 0.886 nan 8.230 nan 0.000 0.278 270 L N 2.036 123.182 121.223 -0.128 0.000 1.989 270 L HA 0.155 4.496 4.340 0.000 0.000 0.211 270 L C 2.536 179.279 176.870 -0.211 0.000 1.071 270 L CA 3.361 58.109 54.840 -0.154 0.000 0.749 270 L CB -1.199 40.788 42.059 -0.119 0.000 0.890 270 L HN 0.859 nan 8.230 nan 0.000 0.431 271 G N -2.296 106.389 108.800 -0.191 0.000 2.499 271 G HA2 -0.387 3.573 3.960 0.000 0.000 0.221 271 G HA3 -0.387 3.573 3.960 0.000 0.000 0.221 271 G C 1.464 176.207 174.900 -0.262 0.000 1.109 271 G CA 1.179 46.127 45.100 -0.254 0.000 0.749 271 G HN 0.677 nan 8.290 nan 0.000 0.568 272 H N 0.101 118.982 119.070 -0.314 0.000 2.372 272 H HA 0.084 4.640 4.556 0.000 0.000 0.301 272 H C 2.553 177.739 175.328 -0.237 0.000 1.065 272 H CA 1.713 57.598 56.048 -0.272 0.000 1.364 272 H CB -0.039 29.553 29.762 -0.284 0.000 1.406 272 H HN 0.407 nan 8.280 nan 0.000 0.521 273 Q N 0.157 119.747 119.800 -0.350 0.000 2.172 273 Q HA -0.036 4.304 4.340 0.000 0.000 0.200 273 Q C 2.374 178.163 176.000 -0.352 0.000 0.964 273 Q CA 1.307 56.882 55.803 -0.380 0.000 0.855 273 Q CB 0.142 28.723 28.738 -0.261 0.000 0.918 273 Q HN 0.473 nan 8.270 nan 0.000 0.444 274 L N 0.158 121.172 121.223 -0.348 0.000 2.005 274 L HA -0.182 4.158 4.340 0.000 0.000 0.207 274 L C 2.334 179.032 176.870 -0.287 0.000 1.072 274 L CA 0.587 55.216 54.840 -0.352 0.000 0.744 274 L CB -0.551 41.252 42.059 -0.426 0.000 0.895 274 L HN 0.273 nan 8.230 nan 0.000 0.433 275 L N 0.605 121.667 121.223 -0.269 0.000 2.043 275 L HA -0.220 4.120 4.340 0.000 0.000 0.212 275 L C 2.576 179.328 176.870 -0.197 0.000 1.075 275 L CA 2.157 56.871 54.840 -0.210 0.000 0.752 275 L CB -0.854 41.085 42.059 -0.200 0.000 0.891 275 L HN 0.174 nan 8.230 nan 0.000 0.432 276 A N -0.690 121.974 122.820 -0.260 0.000 1.902 276 A HA -0.139 4.182 4.320 0.000 0.000 0.217 276 A C 2.289 179.762 177.584 -0.186 0.000 1.181 276 A CA 1.906 53.802 52.037 -0.234 0.000 0.623 276 A CB -0.836 17.964 19.000 -0.333 0.000 0.818 276 A HN 0.519 nan 8.150 nan 0.000 0.443 277 L N -0.893 120.203 121.223 -0.211 0.000 2.093 277 L HA -0.127 4.213 4.340 0.000 0.000 0.208 277 L C 2.846 179.620 176.870 -0.160 0.000 1.085 277 L CA 0.938 55.665 54.840 -0.188 0.000 0.755 277 L CB -0.352 41.570 42.059 -0.228 0.000 0.904 277 L HN 0.417 nan 8.230 nan 0.000 0.435 278 A N -1.587 121.134 122.820 -0.165 0.000 2.239 278 A HA -0.037 4.283 4.320 0.000 0.000 0.209 278 A C 2.175 179.701 177.584 -0.098 0.000 1.171 278 A CA 1.192 53.148 52.037 -0.134 0.000 0.768 278 A CB -0.181 18.740 19.000 -0.131 0.000 0.790 278 A HN 0.344 nan 8.150 nan 0.000 0.478 279 S N -2.158 113.483 115.700 -0.098 0.000 2.526 279 S HA 0.409 4.879 4.470 0.000 0.000 0.220 279 S C 1.178 175.741 174.600 -0.061 0.000 1.017 279 S CA 0.563 58.723 58.200 -0.068 0.000 0.930 279 S CB 0.650 63.815 63.200 -0.059 0.000 0.856 279 S HN 1.497 nan 8.310 nan 0.000 0.497 280 G N 1.316 110.070 108.800 -0.076 0.000 2.143 280 G HA2 -0.007 3.953 3.960 0.000 0.000 0.175 280 G HA3 -0.007 3.953 3.960 0.000 0.000 0.175 280 G C 0.027 174.886 174.900 -0.068 0.000 1.004 280 G CA -0.170 44.892 45.100 -0.065 0.000 0.671 280 G HN 0.738 nan 8.290 nan 0.000 0.512 281 A N -0.335 122.433 122.820 -0.088 0.000 2.256 281 A HA 0.942 5.262 4.320 0.000 0.000 0.318 281 A C 0.233 177.758 177.584 -0.098 0.000 1.103 281 A CA 0.272 52.256 52.037 -0.089 0.000 0.860 281 A CB 1.040 19.975 19.000 -0.109 0.000 1.182 281 A HN 1.346 nan 8.150 nan 0.000 0.501 282 K N -0.417 119.931 120.400 -0.086 0.000 2.316 282 K HA 0.637 4.957 4.320 0.000 0.000 0.251 282 K C -0.496 176.054 176.600 -0.083 0.000 0.934 282 K CA -0.049 56.188 56.287 -0.083 0.000 0.802 282 K CB 1.739 34.203 32.500 -0.059 0.000 1.171 282 K HN 0.740 nan 8.250 nan 0.000 0.426 283 T N -0.251 114.251 114.554 -0.086 0.000 2.895 283 T HA 0.632 4.982 4.350 0.000 0.000 0.283 283 T C -0.498 174.202 174.700 -0.000 0.000 1.014 283 T CA -0.716 61.347 62.100 -0.061 0.000 1.037 283 T CB 1.321 70.130 68.868 -0.098 0.000 1.006 283 T HN 0.320 nan 8.240 nan 0.000 0.468 284 V N 1.980 121.925 119.914 0.052 0.000 2.914 284 V HA 0.566 4.686 4.120 0.000 0.000 0.314 284 V C -0.132 176.060 176.094 0.163 0.000 1.084 284 V CA -1.209 61.138 62.300 0.078 0.000 0.963 284 V CB 2.166 33.999 31.823 0.016 0.000 1.025 284 V HN 1.037 nan 8.190 nan 0.000 0.432 285 K N 3.210 123.684 120.400 0.124 0.000 2.262 285 K HA 0.536 4.856 4.320 0.000 0.000 0.282 285 K C -0.202 176.283 176.600 -0.191 0.000 1.066 285 K CA -0.415 55.816 56.287 -0.094 0.000 0.901 285 K CB 0.751 33.171 32.500 -0.133 0.000 1.089 285 K HN 0.643 nan 8.250 nan 0.000 0.476 286 M N 3.694 123.121 119.600 -0.288 0.000 2.252 286 M HA -0.047 4.433 4.480 0.000 0.000 0.333 286 M C 1.540 177.683 176.300 -0.262 0.000 1.111 286 M CA 0.510 55.634 55.300 -0.294 0.000 1.140 286 M CB 0.709 33.060 32.600 -0.416 0.000 1.538 286 M HN 0.663 nan 8.290 nan 0.000 0.448 287 K N 2.103 122.357 120.400 -0.243 0.000 2.020 287 K HA -0.204 4.116 4.320 0.000 0.000 0.212 287 K C 0.942 177.520 176.600 -0.038 0.000 1.050 287 K CA 2.255 58.465 56.287 -0.128 0.000 0.929 287 K CB 0.040 32.480 32.500 -0.100 0.000 0.714 287 K HN 0.744 nan 8.250 nan 0.000 0.443 288 F N -2.548 117.354 119.950 -0.081 0.000 2.925 288 F HA 0.426 4.953 4.527 0.000 0.000 0.355 288 F C 0.411 176.137 175.800 -0.124 0.000 1.073 288 F CA 0.075 58.024 58.000 -0.085 0.000 1.127 288 F CB 0.111 39.087 39.000 -0.040 0.000 1.123 288 F HN 0.214 nan 8.300 nan 0.000 0.551 289 G N 1.487 109.997 108.800 -0.482 0.000 2.645 289 G HA2 -0.218 3.742 3.960 0.000 0.000 0.246 289 G HA3 -0.218 3.742 3.960 0.000 0.000 0.246 289 G C -1.033 173.533 174.900 -0.557 0.000 1.322 289 G CA -0.053 44.681 45.100 -0.610 0.000 0.898 289 G HN 0.834 nan 8.290 nan 0.000 0.573 290 H N 0.176 118.664 119.070 -0.971 0.000 2.800 290 H HA 0.567 5.123 4.556 0.000 0.000 0.322 290 H C -0.956 173.866 175.328 -0.845 0.000 0.979 290 H CA -0.629 55.005 56.048 -0.690 0.000 1.277 290 H CB 1.223 30.579 29.762 -0.678 0.000 1.484 290 H HN 0.633 nan 8.280 nan 0.000 0.512 291 H N 2.107 121.261 119.070 0.141 0.000 3.078 291 H HA 0.588 5.144 4.556 0.000 0.000 0.319 291 H C 0.064 175.524 175.328 0.220 0.000 0.995 291 H CA -0.668 55.481 56.048 0.167 0.000 1.417 291 H CB 1.731 31.584 29.762 0.151 0.000 1.598 291 H HN 0.916 nan 8.280 nan 0.000 0.515 292 G N 0.104 109.099 108.800 0.324 0.000 2.342 292 G HA2 0.428 4.388 3.960 0.000 0.000 0.297 292 G HA3 0.428 4.388 3.960 0.000 0.000 0.297 292 G C -0.355 174.692 174.900 0.246 0.000 1.313 292 G CA -0.300 44.976 45.100 0.293 0.000 0.830 292 G HN 0.681 nan 8.290 nan 0.000 0.506 293 G N -0.592 108.335 108.800 0.211 0.000 4.238 293 G HA2 0.387 4.347 3.960 0.000 0.000 0.292 293 G HA3 0.387 4.347 3.960 0.000 0.000 0.292 293 G C 0.312 175.302 174.900 0.151 0.000 1.036 293 G CA 0.609 45.813 45.100 0.172 0.000 0.812 293 G HN 0.999 nan 8.290 nan 0.000 0.489 294 N N -1.013 117.794 118.700 0.177 0.000 2.299 294 N HA 0.092 4.832 4.740 0.000 0.000 0.246 294 N C -0.483 175.065 175.510 0.063 0.000 1.254 294 N CA -0.646 52.486 53.050 0.136 0.000 0.879 294 N CB -0.566 38.021 38.487 0.167 0.000 1.214 294 N HN 0.301 nan 8.380 nan 0.000 0.510 295 H N 2.525 121.554 119.070 -0.068 0.000 2.944 295 H HA 0.241 4.797 4.556 0.000 0.000 0.278 295 H C -2.198 172.887 175.328 -0.405 0.000 1.083 295 H CA -1.369 54.441 56.048 -0.397 0.000 1.479 295 H CB 0.903 30.520 29.762 -0.242 0.000 1.486 295 H HN 0.132 nan 8.280 nan 0.000 0.493 296 P HA 0.028 nan 4.420 nan 0.000 0.282 296 P C -0.996 176.262 177.300 -0.070 0.000 1.262 296 P CA -0.100 62.862 63.100 -0.231 0.000 0.773 296 P CB 1.328 32.858 31.700 -0.282 0.000 0.879 297 V N 4.453 124.391 119.914 0.041 0.000 2.577 297 V HA 0.363 4.483 4.120 0.000 0.000 0.303 297 V C 0.239 176.424 176.094 0.151 0.000 1.042 297 V CA -0.723 61.647 62.300 0.117 0.000 0.872 297 V CB 2.178 34.104 31.823 0.173 0.000 0.998 297 V HN 0.433 nan 8.190 nan 0.000 0.423 298 K N 2.762 123.250 120.400 0.147 0.000 2.183 298 K HA 0.318 4.639 4.320 0.000 0.000 0.274 298 K C -0.536 176.141 176.600 0.127 0.000 1.009 298 K CA -0.585 55.773 56.287 0.118 0.000 0.888 298 K CB 1.159 33.697 32.500 0.064 0.000 1.078 298 K HN 0.731 nan 8.250 nan 0.000 0.459 299 D N 4.956 125.394 120.400 0.063 0.000 2.435 299 D HA 0.016 4.656 4.640 0.000 0.000 0.230 299 D C 1.020 177.242 176.300 -0.129 0.000 1.215 299 D CA -0.078 53.837 54.000 -0.142 0.000 0.947 299 D CB 0.740 41.495 40.800 -0.074 0.000 1.048 299 D HN 0.342 nan 8.370 nan 0.000 0.512 300 V N 3.904 123.731 119.914 -0.144 0.000 2.380 300 V HA -0.269 3.851 4.120 0.000 0.000 0.251 300 V C 2.227 178.268 176.094 -0.088 0.000 1.063 300 V CA 1.848 64.099 62.300 -0.081 0.000 1.055 300 V CB -0.275 31.514 31.823 -0.057 0.000 0.657 300 V HN 0.545 nan 8.190 nan 0.000 0.455 301 E N -0.635 119.484 120.200 -0.135 0.000 2.072 301 E HA -0.182 4.168 4.350 0.000 0.000 0.191 301 E C 2.225 178.770 176.600 -0.092 0.000 0.985 301 E CA 1.118 57.449 56.400 -0.115 0.000 0.801 301 E CB -0.044 29.567 29.700 -0.147 0.000 0.750 301 E HN 0.504 nan 8.360 nan 0.000 0.452 302 K N -0.080 120.263 120.400 -0.095 0.000 2.361 302 K HA 0.037 4.357 4.320 0.000 0.000 0.194 302 K C 0.148 176.723 176.600 -0.042 0.000 1.032 302 K CA 0.201 56.448 56.287 -0.066 0.000 1.048 302 K CB 0.355 32.816 32.500 -0.065 0.000 0.842 302 K HN -0.007 nan 8.250 nan 0.000 0.526 303 N N 0.778 119.453 118.700 -0.041 0.000 2.738 303 N HA -0.150 4.590 4.740 0.000 0.000 0.249 303 N C -1.256 174.250 175.510 -0.006 0.000 1.047 303 N CA 0.706 53.745 53.050 -0.020 0.000 0.707 303 N CB -1.214 37.264 38.487 -0.015 0.000 0.937 303 N HN 0.061 nan 8.380 nan 0.000 0.545 304 V N -2.492 117.421 119.914 -0.001 0.000 2.735 304 V HA 0.846 4.966 4.120 0.000 0.000 0.310 304 V C 0.477 176.593 176.094 0.036 0.000 1.061 304 V CA -1.044 61.264 62.300 0.014 0.000 0.913 304 V CB 2.176 34.005 31.823 0.010 0.000 1.005 304 V HN -0.008 nan 8.190 nan 0.000 0.428 305 V N 5.018 124.953 119.914 0.035 0.000 2.539 305 V HA 0.587 4.707 4.120 0.000 0.000 0.292 305 V C 0.175 176.298 176.094 0.048 0.000 1.045 305 V CA -0.295 62.031 62.300 0.043 0.000 0.945 305 V CB 1.432 33.272 31.823 0.027 0.000 0.993 305 V HN 0.946 nan 8.190 nan 0.000 0.464 306 M N 4.980 124.618 119.600 0.063 0.000 2.395 306 M HA 0.562 5.042 4.480 0.000 0.000 0.307 306 M C -1.265 175.070 176.300 0.059 0.000 1.091 306 M CA -0.650 54.689 55.300 0.065 0.000 0.919 306 M CB 2.348 34.996 32.600 0.080 0.000 1.662 306 M HN 0.313 nan 8.290 nan 0.000 0.440 307 I N 2.774 123.377 120.570 0.055 0.000 2.371 307 I HA 0.409 4.579 4.170 0.000 0.000 0.290 307 I C 0.441 176.613 176.117 0.091 0.000 1.028 307 I CA -0.001 61.328 61.300 0.049 0.000 1.345 307 I CB 0.738 38.763 38.000 0.042 0.000 1.407 307 I HN 0.746 nan 8.210 nan 0.000 0.501 308 T N 2.081 116.700 114.554 0.109 0.000 2.887 308 T HA 0.808 5.158 4.350 0.000 0.000 0.292 308 T C -0.431 174.373 174.700 0.174 0.000 1.087 308 T CA -0.979 61.213 62.100 0.154 0.000 1.009 308 T CB 2.107 71.071 68.868 0.161 0.000 1.203 308 T HN 0.633 nan 8.240 nan 0.000 0.518 309 A N 1.833 124.779 122.820 0.211 0.000 2.276 309 A HA 0.660 4.980 4.320 0.000 0.000 0.300 309 A C -0.178 177.605 177.584 0.331 0.000 1.235 309 A CA -0.607 51.574 52.037 0.241 0.000 0.867 309 A CB 0.289 19.425 19.000 0.227 0.000 1.137 309 A HN 0.627 nan 8.150 nan 0.000 0.527 310 Q N 1.376 121.341 119.800 0.274 0.000 2.365 310 Q HA 0.467 4.807 4.340 0.000 0.000 0.269 310 Q C -1.279 174.885 176.000 0.275 0.000 1.061 310 Q CA -0.582 55.377 55.803 0.260 0.000 0.816 310 Q CB 2.231 31.018 28.738 0.083 0.000 1.325 310 Q HN 0.759 nan 8.270 nan 0.000 0.446 311 N N 1.672 120.573 118.700 0.334 0.000 2.976 311 N HA 0.131 4.871 4.740 0.000 0.000 0.220 311 N C -2.152 173.432 175.510 0.123 0.000 1.428 311 N CA -0.233 52.929 53.050 0.187 0.000 0.748 311 N CB 0.227 38.790 38.487 0.125 0.000 1.484 311 N HN 0.759 nan 8.380 nan 0.000 0.578 312 H N -1.645 117.290 119.070 -0.225 0.000 3.085 312 H HA 0.589 5.145 4.556 0.000 0.000 0.356 312 H C 0.198 175.366 175.328 -0.266 0.000 1.178 312 H CA -1.019 54.931 56.048 -0.164 0.000 1.214 312 H CB 1.192 30.858 29.762 -0.159 0.000 1.881 312 H HN 0.119 nan 8.280 nan 0.000 0.538 313 G N 1.162 109.899 108.800 -0.106 0.000 3.192 313 G HA2 0.278 4.238 3.960 0.000 0.000 0.239 313 G HA3 0.278 4.238 3.960 0.000 0.000 0.239 313 G C -0.849 173.704 174.900 -0.580 0.000 1.084 313 G CA -0.040 44.857 45.100 -0.337 0.000 0.784 313 G HN 0.359 nan 8.290 nan 0.000 0.540 314 F N 0.316 120.256 119.950 -0.017 0.000 2.574 314 F HA 0.724 5.251 4.527 0.000 0.000 0.313 314 F C 0.143 175.930 175.800 -0.021 0.000 1.130 314 F CA -1.155 56.824 58.000 -0.034 0.000 0.936 314 F CB 2.207 41.175 39.000 -0.052 0.000 1.219 314 F HN 0.088 nan 8.300 nan 0.000 0.445 315 A N 1.666 124.571 122.820 0.142 0.000 2.386 315 A HA 0.891 5.211 4.320 0.000 0.000 0.308 315 A C -1.326 176.256 177.584 -0.003 0.000 1.128 315 A CA -0.861 51.197 52.037 0.036 0.000 0.789 315 A CB 1.407 20.402 19.000 -0.009 0.000 1.325 315 A HN 0.489 nan 8.150 nan 0.000 0.437 316 V N 2.023 121.914 119.914 -0.039 0.000 2.406 316 V HA 0.167 4.287 4.120 0.000 0.000 0.272 316 V C -0.107 175.964 176.094 -0.037 0.000 1.043 316 V CA -0.373 61.880 62.300 -0.078 0.000 0.915 316 V CB 1.055 32.776 31.823 -0.170 0.000 0.988 316 V HN 0.865 nan 8.190 nan 0.000 0.466 317 D N 3.638 124.015 120.400 -0.038 0.000 2.382 317 D HA 0.003 4.644 4.640 0.000 0.000 0.259 317 D C 1.131 177.422 176.300 -0.016 0.000 1.224 317 D CA 0.316 54.304 54.000 -0.021 0.000 0.894 317 D CB 1.067 41.853 40.800 -0.023 0.000 1.127 317 D HN 0.746 nan 8.370 nan 0.000 0.487 318 E N 3.211 123.412 120.200 0.001 0.000 2.085 318 E HA -0.243 4.107 4.350 0.000 0.000 0.194 318 E C 1.652 178.254 176.600 0.004 0.000 0.994 318 E CA 1.223 57.629 56.400 0.010 0.000 0.801 318 E CB 0.056 29.770 29.700 0.023 0.000 0.743 318 E HN 0.587 nan 8.360 nan 0.000 0.453 319 A N 0.226 123.047 122.820 0.002 0.000 2.019 319 A HA -0.154 4.166 4.320 0.000 0.000 0.219 319 A C 2.250 179.830 177.584 -0.007 0.000 1.164 319 A CA 1.960 53.997 52.037 -0.001 0.000 0.644 319 A CB -0.718 18.282 19.000 -0.000 0.000 0.805 319 A HN 0.462 nan 8.150 nan 0.000 0.449 320 T N -3.169 111.376 114.554 -0.014 0.000 3.122 320 T HA 0.435 4.785 4.350 0.000 0.000 0.250 320 T C 0.221 174.906 174.700 -0.024 0.000 1.067 320 T CA -0.416 61.671 62.100 -0.021 0.000 0.966 320 T CB -0.491 68.360 68.868 -0.029 0.000 1.002 320 T HN 0.010 nan 8.240 nan 0.000 0.542 321 L N 3.660 124.872 121.223 -0.018 0.000 2.453 321 L HA 0.355 4.695 4.340 0.000 0.000 0.272 321 L C -1.849 175.014 176.870 -0.013 0.000 1.182 321 L CA -1.538 53.291 54.840 -0.018 0.000 0.858 321 L CB 0.183 42.239 42.059 -0.005 0.000 1.120 321 L HN 0.135 nan 8.230 nan 0.000 0.474 322 P HA 0.099 nan 4.420 nan 0.000 0.272 322 P C -0.066 177.235 177.300 0.001 0.000 1.230 322 P CA -0.375 62.718 63.100 -0.011 0.000 0.788 322 P CB 0.695 32.386 31.700 -0.015 0.000 0.949 323 A N 2.473 125.295 122.820 0.003 0.000 2.019 323 A HA -0.215 4.105 4.320 0.000 0.000 0.219 323 A C 1.711 179.306 177.584 0.018 0.000 1.164 323 A CA 1.792 53.834 52.037 0.009 0.000 0.644 323 A CB -1.620 17.384 19.000 0.006 0.000 0.805 323 A HN 0.810 nan 8.150 nan 0.000 0.449 324 N N -0.981 117.731 118.700 0.019 0.000 2.609 324 N HA 0.035 4.775 4.740 0.000 0.000 0.190 324 N C 0.073 175.613 175.510 0.050 0.000 1.157 324 N CA 0.072 53.142 53.050 0.033 0.000 0.918 324 N CB -0.166 38.337 38.487 0.027 0.000 0.978 324 N HN 0.416 nan 8.380 nan 0.000 0.448 325 L N 2.024 123.272 121.223 0.041 0.000 2.298 325 L HA 0.348 4.688 4.340 0.000 0.000 0.284 325 L C -0.247 176.662 176.870 0.064 0.000 1.013 325 L CA -1.021 53.853 54.840 0.056 0.000 0.824 325 L CB 1.351 43.426 42.059 0.027 0.000 1.221 325 L HN 0.276 nan 8.230 nan 0.000 0.418 326 R N 3.354 123.913 120.500 0.099 0.000 2.338 326 R HA 0.555 4.895 4.340 0.000 0.000 0.317 326 R C -1.063 175.301 176.300 0.107 0.000 0.968 326 R CA -0.720 55.430 56.100 0.084 0.000 0.849 326 R CB 1.400 31.737 30.300 0.062 0.000 1.128 326 R HN 0.247 nan 8.270 nan 0.000 0.448 327 V N 3.739 123.699 119.914 0.077 0.000 2.599 327 V HA -0.026 4.094 4.120 0.000 0.000 0.300 327 V C 1.400 177.539 176.094 0.076 0.000 1.034 327 V CA 0.910 63.263 62.300 0.089 0.000 1.115 327 V CB 0.888 32.749 31.823 0.063 0.000 0.934 327 V HN 1.129 nan 8.190 nan 0.000 0.485 328 T N 0.735 115.363 114.554 0.125 0.000 2.987 328 T HA 0.224 4.574 4.350 0.000 0.000 0.248 328 T C 0.367 174.917 174.700 -0.250 0.000 0.997 328 T CA 0.113 62.213 62.100 0.001 0.000 1.013 328 T CB 0.182 69.121 68.868 0.119 0.000 1.077 328 T HN 0.687 nan 8.240 nan 0.000 0.483 329 H N -0.079 119.081 119.070 0.150 0.000 2.930 329 H HA 0.785 5.341 4.556 0.000 0.000 0.371 329 H C -1.238 174.147 175.328 0.095 0.000 1.169 329 H CA -0.774 55.366 56.048 0.152 0.000 1.157 329 H CB 1.989 31.936 29.762 0.310 0.000 1.789 329 H HN 0.086 nan 8.280 nan 0.000 0.547 330 K N 0.632 121.153 120.400 0.201 0.000 2.469 330 K HA 0.451 4.771 4.320 0.000 0.000 0.254 330 K C -0.684 175.988 176.600 0.120 0.000 0.939 330 K CA -0.921 55.442 56.287 0.127 0.000 0.812 330 K CB 2.713 35.270 32.500 0.095 0.000 1.301 330 K HN 0.535 nan 8.250 nan 0.000 0.433 331 S N 1.881 117.650 115.700 0.116 0.000 2.549 331 S HA 0.103 4.573 4.470 0.000 0.000 0.279 331 S C 0.712 175.392 174.600 0.133 0.000 1.321 331 S CA -0.424 57.864 58.200 0.147 0.000 1.054 331 S CB 0.371 63.732 63.200 0.267 0.000 0.899 331 S HN 0.491 nan 8.310 nan 0.000 0.497 332 L N 4.755 126.010 121.223 0.054 0.000 2.558 332 L HA 0.312 4.653 4.340 0.000 0.000 0.225 332 L C 1.272 178.227 176.870 0.142 0.000 1.128 332 L CA 0.862 55.728 54.840 0.043 0.000 0.868 332 L CB -0.926 41.123 42.059 -0.017 0.000 1.006 332 L HN 0.696 nan 8.230 nan 0.000 0.454 333 F N 0.344 120.295 119.950 0.003 0.000 2.219 333 F HA -0.019 4.508 4.527 0.000 0.000 0.294 333 F C 1.806 177.625 175.800 0.032 0.000 1.086 333 F CA 1.048 59.007 58.000 -0.068 0.000 1.330 333 F CB -0.304 38.522 39.000 -0.290 0.000 1.047 333 F HN 0.324 nan 8.300 nan 0.000 0.495 334 D N -3.163 117.429 120.400 0.320 0.000 2.520 334 D HA 0.213 4.853 4.640 0.000 0.000 0.223 334 D C 1.577 177.981 176.300 0.173 0.000 1.186 334 D CA 0.718 54.852 54.000 0.224 0.000 0.821 334 D CB -0.219 40.728 40.800 0.245 0.000 1.072 334 D HN 0.231 nan 8.370 nan 0.000 0.518 335 G N 1.019 109.926 108.800 0.178 0.000 2.166 335 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 335 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 335 G C 0.592 175.563 174.900 0.119 0.000 0.986 335 G CA 0.877 46.055 45.100 0.129 0.000 0.683 335 G HN 0.871 nan 8.290 nan 0.000 0.527 336 T N -1.553 113.093 114.554 0.153 0.000 2.855 336 T HA 0.473 4.823 4.350 0.000 0.000 0.314 336 T C 0.793 175.545 174.700 0.086 0.000 1.077 336 T CA -0.337 61.831 62.100 0.113 0.000 1.095 336 T CB 1.534 70.472 68.868 0.115 0.000 0.987 336 T HN 0.983 nan 8.240 nan 0.000 0.546 337 L N 2.407 123.663 121.223 0.054 0.000 2.578 337 L HA 0.124 4.464 4.340 0.000 0.000 0.279 337 L C 1.068 177.939 176.870 0.001 0.000 1.227 337 L CA 0.738 55.612 54.840 0.056 0.000 0.900 337 L CB -0.042 42.057 42.059 0.067 0.000 1.144 337 L HN 0.795 nan 8.230 nan 0.000 0.496 338 Q N 3.505 123.304 119.800 -0.001 0.000 2.210 338 Q HA 0.376 4.716 4.340 0.000 0.000 0.252 338 Q C 0.267 176.094 176.000 -0.287 0.000 0.811 338 Q CA 0.573 56.229 55.803 -0.245 0.000 0.953 338 Q CB 1.503 30.112 28.738 -0.215 0.000 1.136 338 Q HN 0.818 nan 8.270 nan 0.000 0.491 339 G N 1.273 110.170 108.800 0.161 0.000 2.742 339 G HA2 0.609 4.569 3.960 0.000 0.000 0.296 339 G HA3 0.609 4.569 3.960 0.000 0.000 0.296 339 G C -1.311 173.840 174.900 0.418 0.000 1.436 339 G CA -0.585 44.760 45.100 0.408 0.000 0.928 339 G HN 0.072 nan 8.290 nan 0.000 0.520 340 I N -1.234 119.595 120.570 0.432 0.000 2.894 340 I HA 0.729 4.899 4.170 0.000 0.000 0.302 340 I C -1.281 175.044 176.117 0.347 0.000 1.188 340 I CA -1.126 60.361 61.300 0.311 0.000 1.014 340 I CB 2.861 40.972 38.000 0.185 0.000 1.242 340 I HN 0.557 nan 8.210 nan 0.000 0.430 341 H N 3.120 122.315 119.070 0.209 0.000 2.771 341 H HA 0.504 5.060 4.556 0.000 0.000 0.361 341 H C -1.131 174.276 175.328 0.131 0.000 1.108 341 H CA -0.828 55.348 56.048 0.213 0.000 1.201 341 H CB 2.402 32.272 29.762 0.180 0.000 1.681 341 H HN 0.514 nan 8.280 nan 0.000 0.534 342 R N 2.266 122.976 120.500 0.349 0.000 2.296 342 R HA 0.030 4.370 4.340 0.000 0.000 0.323 342 R C 1.365 177.872 176.300 0.345 0.000 1.067 342 R CA 0.431 56.691 56.100 0.266 0.000 0.946 342 R CB 0.378 30.765 30.300 0.145 0.000 0.991 342 R HN 0.873 nan 8.270 nan 0.000 0.448 343 T N -0.947 113.714 114.554 0.179 0.000 2.684 343 T HA -0.203 4.147 4.350 0.000 0.000 0.267 343 T C 1.171 175.922 174.700 0.086 0.000 1.036 343 T CA 1.694 63.852 62.100 0.096 0.000 1.148 343 T CB -0.052 68.850 68.868 0.056 0.000 0.863 343 T HN 0.666 nan 8.240 nan 0.000 0.436 344 D N 0.727 121.179 120.400 0.087 0.000 2.348 344 D HA 0.033 4.673 4.640 0.000 0.000 0.211 344 D C 0.746 177.100 176.300 0.089 0.000 0.998 344 D CA 0.265 54.308 54.000 0.072 0.000 0.873 344 D CB 0.231 41.062 40.800 0.052 0.000 0.925 344 D HN 0.306 nan 8.370 nan 0.000 0.524 345 K N 0.296 120.770 120.400 0.123 0.000 2.466 345 K HA 0.338 4.658 4.320 0.000 0.000 0.260 345 K C -2.676 174.027 176.600 0.171 0.000 1.011 345 K CA -1.723 54.637 56.287 0.122 0.000 0.871 345 K CB 2.134 34.690 32.500 0.094 0.000 1.404 345 K HN -0.220 nan 8.250 nan 0.000 0.450 346 P HA 0.212 nan 4.420 nan 0.000 0.214 346 P C -1.185 176.190 177.300 0.125 0.000 1.807 346 P CA -0.098 63.091 63.100 0.148 0.000 0.921 346 P CB -0.037 31.724 31.700 0.102 0.000 1.835 347 A N 1.618 124.485 122.820 0.078 0.000 2.371 347 A HA 0.829 5.149 4.320 0.000 0.000 0.311 347 A C -0.871 176.670 177.584 -0.071 0.000 1.068 347 A CA -0.525 51.544 52.037 0.053 0.000 0.744 347 A CB 1.266 20.287 19.000 0.034 0.000 1.239 347 A HN 0.224 nan 8.150 nan 0.000 0.435 348 F N 0.118 119.896 119.950 -0.286 0.000 2.713 348 F HA 0.852 5.379 4.527 0.000 0.000 0.311 348 F C -0.478 175.380 175.800 0.096 0.000 1.141 348 F CA -0.579 57.268 58.000 -0.255 0.000 0.939 348 F CB 0.957 39.655 39.000 -0.503 0.000 1.325 348 F HN 1.016 nan 8.300 nan 0.000 0.453 349 S N 1.088 116.828 115.700 0.067 0.000 2.656 349 S HA 0.860 5.330 4.470 0.000 0.000 0.273 349 S C -2.249 172.544 174.600 0.321 0.000 1.168 349 S CA -0.639 57.630 58.200 0.116 0.000 0.817 349 S CB 2.257 65.516 63.200 0.097 0.000 1.146 349 S HN 1.171 nan 8.310 nan 0.000 0.475 350 F N 1.388 121.272 119.950 -0.110 0.000 2.557 350 F HA 0.548 5.075 4.527 0.000 0.000 0.316 350 F C 0.878 176.238 175.800 -0.732 0.000 1.141 350 F CA -0.820 56.936 58.000 -0.407 0.000 0.922 350 F CB 2.463 41.307 39.000 -0.259 0.000 1.194 350 F HN 0.815 nan 8.300 nan 0.000 0.443 351 Q N 3.628 122.385 119.800 -1.738 0.000 2.079 351 Q HA 0.150 4.490 4.340 0.000 0.000 0.200 351 Q C 1.155 176.463 176.000 -1.154 0.000 0.974 351 Q CA 1.724 56.668 55.803 -1.431 0.000 0.840 351 Q CB -0.419 27.536 28.738 -1.304 0.000 0.898 351 Q HN 0.861 nan 8.270 nan 0.000 0.430 352 G N -0.830 107.123 108.800 -1.412 0.000 2.489 352 G HA2 0.137 4.097 3.960 0.000 0.000 0.271 352 G HA3 0.137 4.097 3.960 0.000 0.000 0.271 352 G C -0.840 173.709 174.900 -0.586 0.000 1.427 352 G CA -0.445 44.193 45.100 -0.769 0.000 1.057 352 G HN 0.482 nan 8.290 nan 0.000 0.532 353 H N 0.447 119.589 119.070 0.120 0.000 2.718 353 H HA 0.209 4.765 4.556 0.000 0.000 0.295 353 H C -1.739 173.713 175.328 0.207 0.000 1.051 353 H CA -1.535 54.603 56.048 0.152 0.000 1.260 353 H CB 2.039 31.869 29.762 0.113 0.000 1.403 353 H HN 0.222 nan 8.280 nan 0.000 0.488 354 P HA -0.211 nan 4.420 nan 0.000 0.218 354 P C 1.535 179.063 177.300 0.381 0.000 1.148 354 P CA 1.191 64.402 63.100 0.184 0.000 0.822 354 P CB 0.425 32.060 31.700 -0.108 0.000 0.784 355 E N 0.062 120.540 120.200 0.464 0.000 2.435 355 E HA -0.034 4.316 4.350 0.000 0.000 0.195 355 E C 1.194 177.921 176.600 0.211 0.000 1.029 355 E CA 0.989 57.605 56.400 0.361 0.000 0.865 355 E CB -0.666 29.221 29.700 0.313 0.000 0.833 355 E HN 0.069 nan 8.360 nan 0.000 0.510 356 A N 0.536 123.511 122.820 0.258 0.000 5.175 356 A HA -0.435 3.885 4.320 0.000 0.000 0.332 356 A C 1.421 179.056 177.584 0.085 0.000 1.800 356 A CA 3.402 55.556 52.037 0.196 0.000 0.707 356 A CB -1.918 17.213 19.000 0.218 0.000 1.405 356 A HN 0.931 nan 8.150 nan 0.000 0.388 357 S N -3.328 112.422 115.700 0.083 0.000 1.196 357 S HA -0.106 4.364 4.470 0.000 0.000 0.254 357 S C -2.694 171.913 174.600 0.012 0.000 0.554 357 S CA 1.068 59.287 58.200 0.031 0.000 0.946 357 S CB -2.048 61.154 63.200 0.003 0.000 0.813 357 S HN 1.420 nan 8.310 nan 0.000 0.489 358 P HA 0.596 nan 4.420 nan 0.000 0.287 358 P C -0.039 177.297 177.300 0.060 0.000 1.294 358 P CA 1.043 64.148 63.100 0.007 0.000 0.776 358 P CB 0.837 32.540 31.700 0.005 0.000 0.889 359 G N 3.769 112.618 108.800 0.082 0.000 2.347 359 G HA2 0.181 4.141 3.960 0.000 0.000 0.321 359 G HA3 0.181 4.141 3.960 0.000 0.000 0.321 359 G C -3.381 171.606 174.900 0.145 0.000 1.412 359 G CA -0.992 44.175 45.100 0.110 0.000 0.990 359 G HN 0.302 nan 8.290 nan 0.000 0.637 360 P HA 0.191 nan 4.420 nan 0.000 0.265 360 P C 0.236 177.693 177.300 0.262 0.000 1.193 360 P CA 0.191 63.353 63.100 0.104 0.000 0.765 360 P CB 0.092 31.843 31.700 0.086 0.000 0.823 361 H N 0.285 119.404 119.070 0.083 0.000 2.543 361 H HA -0.022 4.535 4.556 0.000 0.000 0.269 361 H C 0.649 176.027 175.328 0.083 0.000 1.005 361 H CA -0.233 55.869 56.048 0.091 0.000 1.146 361 H CB 0.136 29.947 29.762 0.082 0.000 1.353 361 H HN 0.426 nan 8.280 nan 0.000 0.595 362 D N 1.543 122.056 120.400 0.188 0.000 2.133 362 D HA -0.154 4.486 4.640 0.000 0.000 0.195 362 D C 2.116 178.462 176.300 0.075 0.000 0.997 362 D CA 1.276 55.345 54.000 0.115 0.000 0.840 362 D CB -0.114 40.740 40.800 0.089 0.000 0.947 362 D HN 0.415 nan 8.370 nan 0.000 0.452 363 A N 0.205 123.066 122.820 0.068 0.000 2.238 363 A HA 0.346 4.666 4.320 0.000 0.000 0.208 363 A C 2.111 179.693 177.584 -0.002 0.000 1.177 363 A CA 1.023 53.030 52.037 -0.050 0.000 0.804 363 A CB -0.381 18.565 19.000 -0.090 0.000 0.823 363 A HN 0.166 nan 8.150 nan 0.000 0.482 364 A N 1.660 124.549 122.820 0.115 0.000 1.940 364 A HA -0.148 4.172 4.320 0.000 0.000 0.221 364 A C 0.076 177.798 177.584 0.230 0.000 1.190 364 A CA 2.083 54.247 52.037 0.212 0.000 0.647 364 A CB -1.654 17.434 19.000 0.147 0.000 0.821 364 A HN 0.469 nan 8.150 nan 0.000 0.457 365 P HA -0.086 nan 4.420 nan 0.000 0.229 365 P C 1.197 178.532 177.300 0.058 0.000 1.150 365 P CA 0.580 63.733 63.100 0.087 0.000 0.765 365 P CB -0.163 31.557 31.700 0.033 0.000 0.783 366 L N -2.250 118.957 121.223 -0.026 0.000 2.131 366 L HA -0.135 4.205 4.340 0.000 0.000 0.210 366 L C 2.228 179.033 176.870 -0.109 0.000 1.092 366 L CA 1.513 56.272 54.840 -0.134 0.000 0.759 366 L CB -0.949 40.889 42.059 -0.367 0.000 0.903 366 L HN -0.121 nan 8.230 nan 0.000 0.435 367 F N 0.174 120.152 119.950 0.047 0.000 2.126 367 F HA -0.267 4.261 4.527 0.000 0.000 0.299 367 F C 2.316 178.195 175.800 0.132 0.000 1.096 367 F CA 1.510 59.584 58.000 0.123 0.000 1.255 367 F CB -0.616 38.459 39.000 0.126 0.000 0.997 367 F HN 0.204 nan 8.300 nan 0.000 0.479 368 D N -1.200 119.359 120.400 0.264 0.000 2.133 368 D HA -0.253 4.387 4.640 0.000 0.000 0.195 368 D C 2.095 178.483 176.300 0.147 0.000 0.997 368 D CA 1.755 55.855 54.000 0.167 0.000 0.840 368 D CB -0.861 40.003 40.800 0.106 0.000 0.947 368 D HN 0.296 nan 8.370 nan 0.000 0.452 369 H N 0.343 119.399 119.070 -0.023 0.000 2.319 369 H HA -0.174 4.382 4.556 0.000 0.000 0.297 369 H C 1.911 177.220 175.328 -0.031 0.000 1.097 369 H CA 1.196 57.160 56.048 -0.140 0.000 1.285 369 H CB -0.819 28.699 29.762 -0.407 0.000 1.368 369 H HN 0.073 nan 8.280 nan 0.000 0.495 370 F N 1.053 120.972 119.950 -0.050 0.000 2.065 370 F HA -0.219 4.308 4.527 0.000 0.000 0.298 370 F C 2.397 178.166 175.800 -0.051 0.000 1.112 370 F CA 1.430 59.418 58.000 -0.020 0.000 1.212 370 F CB -0.686 38.326 39.000 0.020 0.000 0.975 370 F HN 0.141 nan 8.300 nan 0.000 0.476 371 I N 0.420 120.946 120.570 -0.072 0.000 2.151 371 I HA -0.323 3.847 4.170 0.000 0.000 0.243 371 I C 2.479 178.417 176.117 -0.298 0.000 1.080 371 I CA 1.857 62.986 61.300 -0.284 0.000 1.339 371 I CB -1.547 36.389 38.000 -0.108 0.000 1.039 371 I HN 0.328 nan 8.210 nan 0.000 0.409 372 E N 1.244 121.370 120.200 -0.123 0.000 2.070 372 E HA -0.236 4.114 4.350 0.000 0.000 0.197 372 E C 2.477 179.017 176.600 -0.101 0.000 1.004 372 E CA 1.379 57.737 56.400 -0.070 0.000 0.805 372 E CB -0.089 29.632 29.700 0.034 0.000 0.744 372 E HN 0.444 nan 8.360 nan 0.000 0.451 373 L N 0.572 121.718 121.223 -0.128 0.000 2.043 373 L HA -0.249 4.091 4.340 0.000 0.000 0.212 373 L C 2.605 179.390 176.870 -0.141 0.000 1.075 373 L CA 1.078 55.844 54.840 -0.122 0.000 0.752 373 L CB -0.405 41.565 42.059 -0.148 0.000 0.891 373 L HN 0.255 nan 8.230 nan 0.000 0.432 374 I N -0.327 120.054 120.570 -0.315 0.000 2.090 374 I HA -0.324 3.846 4.170 0.000 0.000 0.236 374 I C 2.479 178.500 176.117 -0.161 0.000 1.064 374 I CA 1.504 62.602 61.300 -0.337 0.000 1.324 374 I CB -0.393 37.205 38.000 -0.671 0.000 1.044 374 I HN 0.248 nan 8.210 nan 0.000 0.399 375 E N 0.240 120.284 120.200 -0.260 0.000 2.147 375 E HA -0.352 3.998 4.350 0.000 0.000 0.199 375 E C 2.130 178.725 176.600 -0.009 0.000 1.005 375 E CA 1.841 58.179 56.400 -0.104 0.000 0.810 375 E CB -0.161 29.481 29.700 -0.097 0.000 0.736 375 E HN 0.536 nan 8.360 nan 0.000 0.460 376 Q N -0.167 119.626 119.800 -0.011 0.000 2.172 376 Q HA -0.212 4.128 4.340 0.000 0.000 0.200 376 Q C 1.988 178.023 176.000 0.058 0.000 0.964 376 Q CA 1.220 57.036 55.803 0.021 0.000 0.855 376 Q CB -0.287 28.464 28.738 0.022 0.000 0.918 376 Q HN 0.417 nan 8.270 nan 0.000 0.444 377 Y N 0.641 120.910 120.300 -0.051 0.000 2.373 377 Y HA 0.013 4.563 4.550 0.000 0.000 0.293 377 Y C 1.930 177.826 175.900 -0.007 0.000 1.129 377 Y CA 1.275 59.359 58.100 -0.027 0.000 1.226 377 Y CB 0.134 38.568 38.460 -0.043 0.000 1.000 377 Y HN 0.014 nan 8.280 nan 0.000 0.549 378 R N 0.251 120.759 120.500 0.014 0.000 2.073 378 R HA -0.106 4.234 4.340 0.000 0.000 0.229 378 R C 2.228 178.484 176.300 -0.072 0.000 1.120 378 R CA 1.425 57.506 56.100 -0.032 0.000 0.967 378 R CB -0.186 30.172 30.300 0.097 0.000 0.862 378 R HN 0.177 nan 8.270 nan 0.000 0.436 379 K N -0.334 120.044 120.400 -0.037 0.000 2.360 379 K HA -0.064 4.256 4.320 0.000 0.000 0.201 379 K C 0.143 176.705 176.600 -0.065 0.000 1.046 379 K CA 0.973 57.241 56.287 -0.032 0.000 0.940 379 K CB 0.186 32.679 32.500 -0.012 0.000 0.748 379 K HN 0.115 nan 8.250 nan 0.000 0.465 380 T N 0.000 114.478 114.554 -0.127 0.000 3.816 380 T HA 0.000 4.350 4.350 0.000 0.000 0.228 380 T CA 0.000 62.002 62.100 -0.164 0.000 1.349 380 T CB 0.000 68.778 68.868 -0.151 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658