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 2oo5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAIPKERR PGEDRVAISP EVVKKLVGLG FEVIVEQGAG VGASITDDAL DATA SEQUENCE TAAGATIAST AAQALSQADV VWKVQRPMTA EEGTDEVALI KEGAVLMCHL DATA SEQUENCE GALTNRPVVE ALTKRKITAY AMELMPRISR AQSMDILSSQ SNLAGYRAVI DATA SEQUENCE DGAYEFARAF PMMMTAAGTV PPARVLVFGV GVAGLQAIAT AKRLGAVVMA DATA SEQUENCE TDVRAATKEQ VESLGGKFIT VDDEAMKTAE TAGGYAKEMG EEFRKKQAEA DATA SEQUENCE VLKELVKTDI AITTALIPGK PAPVLITEEM VTKMKPGSVI IDLAVEAGGN DATA SEQUENCE CPLSEPGKIV VKHGVKIVGH TNVPSRVAAD ASPLFAKNLL NFLTPHVDKD DATA SEQUENCE TKTLVMKLED ETVSGTCVTR DGAIVHPALT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.353 176.300 0.089 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.522 32.600 -0.130 0.000 1.302 2 K N 4.183 124.641 120.400 0.097 0.000 2.174 2 K HA 0.678 4.998 4.320 0.000 0.000 0.275 2 K C -1.042 175.612 176.600 0.091 0.000 1.015 2 K CA -0.518 55.824 56.287 0.091 0.000 0.933 2 K CB 2.075 34.599 32.500 0.041 0.000 1.025 2 K HN 0.688 nan 8.250 nan 0.000 0.463 3 I N 1.067 121.640 120.570 0.006 0.000 2.545 3 I HA 0.482 4.652 4.170 0.000 0.000 0.292 3 I C -1.526 174.494 176.117 -0.163 0.000 1.040 3 I CA -0.473 60.718 61.300 -0.182 0.000 1.068 3 I CB 1.616 39.287 38.000 -0.549 0.000 1.251 3 I HN 0.726 nan 8.210 nan 0.000 0.424 4 A N 7.622 130.363 122.820 -0.133 0.000 2.374 4 A HA 0.816 5.136 4.320 0.000 0.000 0.305 4 A C -1.415 176.160 177.584 -0.014 0.000 1.053 4 A CA -0.411 51.592 52.037 -0.056 0.000 0.726 4 A CB 1.144 20.136 19.000 -0.013 0.000 1.229 4 A HN 0.558 nan 8.150 nan 0.000 0.431 5 I N 4.207 124.784 120.570 0.011 0.000 2.411 5 I HA 0.426 4.596 4.170 0.000 0.000 0.284 5 I C -2.196 173.949 176.117 0.047 0.000 1.012 5 I CA -1.635 59.706 61.300 0.069 0.000 1.119 5 I CB 2.042 40.102 38.000 0.100 0.000 1.261 5 I HN 0.446 nan 8.210 nan 0.000 0.448 6 P HA 0.249 nan 4.420 nan 0.000 0.284 6 P C -0.872 176.439 177.300 0.019 0.000 1.292 6 P CA -0.857 62.260 63.100 0.028 0.000 0.800 6 P CB 1.071 32.788 31.700 0.028 0.000 1.188 7 K N 0.433 120.837 120.400 0.007 0.000 2.185 7 K HA 0.113 4.433 4.320 0.000 0.000 0.271 7 K C 0.035 176.628 176.600 -0.012 0.000 1.013 7 K CA -0.330 55.954 56.287 -0.004 0.000 0.943 7 K CB 0.343 32.840 32.500 -0.006 0.000 0.998 7 K HN 0.289 nan 8.250 nan 0.000 0.468 8 E N 3.573 123.757 120.200 -0.027 0.000 2.166 8 E HA 0.026 4.376 4.350 0.000 0.000 0.279 8 E C 0.155 176.736 176.600 -0.032 0.000 1.095 8 E CA 0.007 56.383 56.400 -0.038 0.000 0.888 8 E CB 1.257 30.916 29.700 -0.067 0.000 1.041 8 E HN 0.463 nan 8.360 nan 0.000 0.414 9 R N 1.654 122.139 120.500 -0.025 0.000 2.280 9 R HA 0.089 4.429 4.340 0.000 0.000 0.195 9 R C 0.542 176.828 176.300 -0.024 0.000 0.935 9 R CA 0.147 56.235 56.100 -0.020 0.000 1.033 9 R CB 0.181 30.474 30.300 -0.012 0.000 0.964 9 R HN 0.286 nan 8.270 nan 0.000 0.489 10 R N 1.516 121.998 120.500 -0.031 0.000 2.643 10 R HA 0.085 4.425 4.340 0.000 0.000 0.270 10 R C -2.079 174.200 176.300 -0.035 0.000 1.061 10 R CA -1.297 54.784 56.100 -0.033 0.000 1.107 10 R CB 0.075 30.350 30.300 -0.042 0.000 0.999 10 R HN 0.002 nan 8.270 nan 0.000 0.460 11 P HA 0.042 nan 4.420 nan 0.000 0.276 11 P C 0.296 177.577 177.300 -0.032 0.000 1.243 11 P CA 0.281 63.365 63.100 -0.027 0.000 0.768 11 P CB 1.112 32.800 31.700 -0.020 0.000 0.856 12 G N 2.354 111.133 108.800 -0.035 0.000 2.195 12 G HA2 -0.237 3.723 3.960 0.000 0.000 0.246 12 G HA3 -0.237 3.723 3.960 0.000 0.000 0.246 12 G C 0.144 175.012 174.900 -0.054 0.000 0.984 12 G CA 0.016 45.092 45.100 -0.041 0.000 0.633 12 G HN 0.647 nan 8.290 nan 0.000 0.525 13 E N 1.419 121.584 120.200 -0.060 0.000 2.052 13 E HA 0.501 4.851 4.350 0.000 0.000 0.283 13 E C 0.571 177.127 176.600 -0.073 0.000 1.071 13 E CA -0.393 55.961 56.400 -0.077 0.000 0.851 13 E CB 0.378 30.026 29.700 -0.087 0.000 1.066 13 E HN 0.199 nan 8.360 nan 0.000 0.396 14 D N 3.797 124.152 120.400 -0.075 0.000 2.379 14 D HA 0.067 4.707 4.640 0.000 0.000 0.208 14 D C 0.083 176.339 176.300 -0.073 0.000 1.065 14 D CA 0.084 54.045 54.000 -0.064 0.000 0.848 14 D CB 0.395 41.161 40.800 -0.056 0.000 0.949 14 D HN 0.344 nan 8.370 nan 0.000 0.509 15 R N 0.291 120.729 120.500 -0.103 0.000 2.649 15 R HA 0.476 4.816 4.340 0.000 0.000 0.270 15 R C -0.203 176.023 176.300 -0.124 0.000 1.105 15 R CA -0.314 55.711 56.100 -0.125 0.000 1.193 15 R CB 1.573 31.751 30.300 -0.203 0.000 1.120 15 R HN -0.167 nan 8.270 nan 0.000 0.561 16 V N -0.268 119.581 119.914 -0.109 0.000 3.049 16 V HA 0.507 4.627 4.120 0.000 0.000 0.309 16 V C -0.862 175.206 176.094 -0.042 0.000 1.148 16 V CA -0.518 61.742 62.300 -0.066 0.000 0.990 16 V CB 2.145 33.960 31.823 -0.013 0.000 1.039 16 V HN 0.874 nan 8.190 nan 0.000 0.430 17 A N 5.361 128.200 122.820 0.031 0.000 2.988 17 A HA 0.698 5.018 4.320 0.000 0.000 0.288 17 A C -0.294 177.466 177.584 0.294 0.000 1.385 17 A CA 0.128 52.275 52.037 0.183 0.000 1.001 17 A CB -0.774 18.370 19.000 0.241 0.000 1.071 17 A HN 0.934 nan 8.150 nan 0.000 0.608 18 I N -0.956 119.737 120.570 0.206 0.000 2.947 18 I HA 0.520 4.690 4.170 0.000 0.000 0.301 18 I C -0.675 175.521 176.117 0.131 0.000 1.453 18 I CA 0.189 61.615 61.300 0.211 0.000 0.984 18 I CB 2.216 40.313 38.000 0.162 0.000 1.333 18 I HN 0.201 nan 8.210 nan 0.000 0.475 19 S N 4.221 119.993 115.700 0.119 0.000 2.607 19 S HA 0.692 5.162 4.470 0.000 0.000 0.273 19 S C -2.691 171.947 174.600 0.063 0.000 1.148 19 S CA -1.135 57.111 58.200 0.077 0.000 0.833 19 S CB 1.903 65.145 63.200 0.071 0.000 1.130 19 S HN 0.392 nan 8.310 nan 0.000 0.470 20 P HA -0.106 nan 4.420 nan 0.000 0.215 20 P C 1.353 178.675 177.300 0.038 0.000 1.153 20 P CA 1.332 64.453 63.100 0.035 0.000 0.853 20 P CB 0.099 31.814 31.700 0.025 0.000 0.788 21 E N -0.307 119.918 120.200 0.041 0.000 2.051 21 E HA -0.142 4.208 4.350 0.000 0.000 0.192 21 E C 1.760 178.394 176.600 0.057 0.000 0.991 21 E CA 1.196 57.621 56.400 0.043 0.000 0.799 21 E CB -0.293 29.430 29.700 0.039 0.000 0.748 21 E HN -0.036 nan 8.360 nan 0.000 0.449 22 V N 0.554 120.515 119.914 0.078 0.000 2.515 22 V HA -0.199 3.921 4.120 0.000 0.000 0.250 22 V C 2.375 178.517 176.094 0.080 0.000 1.058 22 V CA 1.046 63.413 62.300 0.112 0.000 1.064 22 V CB -0.053 31.882 31.823 0.187 0.000 0.675 22 V HN 0.192 nan 8.190 nan 0.000 0.461 23 V N -0.016 119.930 119.914 0.053 0.000 2.287 23 V HA -0.311 3.809 4.120 0.000 0.000 0.248 23 V C 2.472 178.580 176.094 0.023 0.000 1.053 23 V CA 2.152 64.463 62.300 0.018 0.000 1.027 23 V CB -0.685 31.148 31.823 0.016 0.000 0.646 23 V HN 0.540 nan 8.190 nan 0.000 0.447 24 K N -0.242 120.177 120.400 0.032 0.000 2.063 24 K HA -0.193 4.127 4.320 0.000 0.000 0.208 24 K C 2.278 178.904 176.600 0.043 0.000 1.048 24 K CA 1.258 57.565 56.287 0.033 0.000 0.928 24 K CB -0.215 32.304 32.500 0.030 0.000 0.713 24 K HN 0.326 nan 8.250 nan 0.000 0.442 25 K N 0.959 121.391 120.400 0.053 0.000 2.057 25 K HA -0.075 4.245 4.320 0.000 0.000 0.206 25 K C 2.212 178.866 176.600 0.089 0.000 1.050 25 K CA 1.049 57.377 56.287 0.067 0.000 0.935 25 K CB -0.358 32.188 32.500 0.077 0.000 0.715 25 K HN 0.161 nan 8.250 nan 0.000 0.439 26 L N 0.665 121.930 121.223 0.070 0.000 2.017 26 L HA -0.174 4.166 4.340 0.000 0.000 0.208 26 L C 2.464 179.444 176.870 0.184 0.000 1.073 26 L CA 0.833 55.728 54.840 0.093 0.000 0.745 26 L CB -0.600 41.380 42.059 -0.131 0.000 0.894 26 L HN -0.126 nan 8.230 nan 0.000 0.432 27 V N 0.196 120.166 119.914 0.094 0.000 2.332 27 V HA -0.241 3.879 4.120 0.000 0.000 0.248 27 V C 2.607 178.739 176.094 0.063 0.000 1.055 27 V CA 2.029 64.374 62.300 0.075 0.000 1.038 27 V CB -1.291 30.557 31.823 0.041 0.000 0.651 27 V HN 0.598 nan 8.190 nan 0.000 0.450 28 G N -0.323 108.514 108.800 0.062 0.000 2.442 28 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 28 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 28 G C 1.536 176.464 174.900 0.047 0.000 1.141 28 G CA 0.823 45.951 45.100 0.046 0.000 0.763 28 G HN 0.503 nan 8.290 nan 0.000 0.554 29 L N 0.002 121.280 121.223 0.093 0.000 2.376 29 L HA 0.225 4.566 4.340 0.000 0.000 0.219 29 L C 2.083 178.926 176.870 -0.046 0.000 1.133 29 L CA 0.749 55.636 54.840 0.078 0.000 0.816 29 L CB 0.075 42.273 42.059 0.231 0.000 0.933 29 L HN 0.422 nan 8.230 nan 0.000 0.449 30 G N -1.399 107.380 108.800 -0.034 0.000 2.154 30 G HA2 -0.226 3.734 3.960 0.000 0.000 0.186 30 G HA3 -0.226 3.734 3.960 0.000 0.000 0.186 30 G C 0.048 174.833 174.900 -0.191 0.000 1.000 30 G CA -0.743 44.282 45.100 -0.126 0.000 0.664 30 G HN 0.085 nan 8.290 nan 0.000 0.513 31 F N 1.214 121.135 119.950 -0.047 0.000 2.382 31 F HA 0.527 5.054 4.527 0.000 0.000 0.331 31 F C 1.064 176.826 175.800 -0.062 0.000 1.121 31 F CA -0.223 57.737 58.000 -0.068 0.000 1.183 31 F CB 0.806 39.738 39.000 -0.113 0.000 1.207 31 F HN 0.018 nan 8.300 nan 0.000 0.555 32 E N 1.475 121.763 120.200 0.146 0.000 2.081 32 E HA 0.335 4.685 4.350 0.000 0.000 0.281 32 E C -1.187 175.439 176.600 0.043 0.000 0.986 32 E CA -0.537 55.904 56.400 0.067 0.000 0.796 32 E CB 1.443 31.164 29.700 0.036 0.000 1.085 32 E HN 0.221 nan 8.360 nan 0.000 0.398 33 V N 5.463 125.382 119.914 0.007 0.000 2.364 33 V HA 0.275 4.395 4.120 0.000 0.000 0.272 33 V C -0.054 176.020 176.094 -0.034 0.000 1.036 33 V CA -0.487 61.784 62.300 -0.048 0.000 0.880 33 V CB 0.345 32.129 31.823 -0.064 0.000 0.991 33 V HN 0.529 nan 8.190 nan 0.000 0.460 34 I N 5.280 125.825 120.570 -0.042 0.000 2.493 34 I HA 0.628 4.798 4.170 0.000 0.000 0.298 34 I C -0.260 175.843 176.117 -0.022 0.000 0.998 34 I CA -0.350 60.936 61.300 -0.023 0.000 1.137 34 I CB 2.109 40.101 38.000 -0.013 0.000 1.310 34 I HN 0.311 nan 8.210 nan 0.000 0.445 35 V N 4.153 124.062 119.914 -0.008 0.000 2.841 35 V HA 0.363 4.483 4.120 0.000 0.000 0.310 35 V C -0.187 175.910 176.094 0.005 0.000 1.090 35 V CA -0.952 61.349 62.300 0.002 0.000 0.930 35 V CB 1.863 33.691 31.823 0.007 0.000 1.014 35 V HN 0.754 nan 8.190 nan 0.000 0.425 36 E N 2.261 122.466 120.200 0.009 0.000 2.383 36 E HA 0.133 4.483 4.350 0.000 0.000 0.264 36 E C 0.015 176.618 176.600 0.005 0.000 1.050 36 E CA -0.349 56.055 56.400 0.007 0.000 0.896 36 E CB 0.803 30.508 29.700 0.008 0.000 0.982 36 E HN 0.715 nan 8.360 nan 0.000 0.424 37 Q N 2.460 122.262 119.800 0.003 0.000 2.263 37 Q HA 0.046 4.386 4.340 0.000 0.000 0.289 37 Q C 0.480 176.480 176.000 0.001 0.000 1.061 37 Q CA 1.046 56.850 55.803 0.002 0.000 0.927 37 Q CB 0.121 28.860 28.738 0.001 0.000 1.154 37 Q HN 0.883 nan 8.270 nan 0.000 0.378 38 G N 2.756 111.556 108.800 0.000 0.000 2.153 38 G HA2 -0.355 3.605 3.960 0.000 0.000 0.252 38 G HA3 -0.355 3.605 3.960 0.000 0.000 0.252 38 G C 0.635 175.533 174.900 -0.004 0.000 0.994 38 G CA 0.480 45.579 45.100 -0.002 0.000 0.698 38 G HN 0.882 nan 8.290 nan 0.000 0.521 39 A N -0.173 122.647 122.820 -0.001 0.000 1.930 39 A HA 0.411 4.731 4.320 0.000 0.000 0.217 39 A C 2.464 180.045 177.584 -0.005 0.000 1.175 39 A CA 2.170 54.206 52.037 -0.002 0.000 0.627 39 A CB -0.400 18.604 19.000 0.006 0.000 0.815 39 A HN 1.586 nan 8.150 nan 0.000 0.443 40 G N -0.974 107.826 108.800 -0.001 0.000 3.314 40 G HA2 0.297 4.257 3.960 0.000 0.000 0.238 40 G HA3 0.297 4.257 3.960 0.000 0.000 0.238 40 G C 1.006 175.901 174.900 -0.007 0.000 1.184 40 G CA 0.602 45.700 45.100 -0.003 0.000 0.806 40 G HN 0.208 nan 8.290 nan 0.000 0.536 41 V N 1.361 121.269 119.914 -0.010 0.000 2.343 41 V HA -0.103 4.017 4.120 0.000 0.000 0.247 41 V C 3.045 179.129 176.094 -0.016 0.000 1.051 41 V CA 2.292 64.585 62.300 -0.011 0.000 1.036 41 V CB -0.712 31.104 31.823 -0.011 0.000 0.654 41 V HN 0.407 nan 8.190 nan 0.000 0.451 42 G N -0.629 108.158 108.800 -0.022 0.000 2.448 42 G HA2 -0.099 3.861 3.960 0.000 0.000 0.219 42 G HA3 -0.099 3.861 3.960 0.000 0.000 0.219 42 G C 1.346 176.229 174.900 -0.029 0.000 1.127 42 G CA 0.826 45.909 45.100 -0.029 0.000 0.766 42 G HN 0.645 nan 8.290 nan 0.000 0.552 43 A N -0.256 122.549 122.820 -0.025 0.000 2.379 43 A HA 0.524 4.844 4.320 0.000 0.000 0.236 43 A C 1.450 179.027 177.584 -0.012 0.000 1.272 43 A CA 0.934 52.959 52.037 -0.020 0.000 0.886 43 A CB -0.126 18.862 19.000 -0.019 0.000 0.962 43 A HN 0.643 nan 8.150 nan 0.000 0.504 44 S N -1.192 114.502 115.700 -0.011 0.000 3.587 44 S HA -0.168 4.302 4.470 0.000 0.000 0.337 44 S C -0.031 174.567 174.600 -0.002 0.000 1.119 44 S CA 1.099 59.295 58.200 -0.007 0.000 0.976 44 S CB -2.016 61.179 63.200 -0.008 0.000 0.922 44 S HN 0.599 nan 8.310 nan 0.000 0.503 45 I N 2.335 122.905 120.570 0.000 0.000 2.354 45 I HA 0.255 4.425 4.170 0.000 0.000 0.286 45 I C 1.006 177.126 176.117 0.005 0.000 1.007 45 I CA -0.375 60.929 61.300 0.006 0.000 1.167 45 I CB 1.448 39.455 38.000 0.012 0.000 1.320 45 I HN 0.288 nan 8.210 nan 0.000 0.458 46 T N 0.209 114.766 114.554 0.005 0.000 2.788 46 T HA 0.155 4.505 4.350 0.000 0.000 0.287 46 T C 0.755 175.458 174.700 0.005 0.000 1.007 46 T CA -0.568 61.535 62.100 0.004 0.000 1.005 46 T CB 1.224 70.094 68.868 0.003 0.000 1.012 46 T HN 0.406 nan 8.240 nan 0.000 0.530 47 D N 0.281 120.683 120.400 0.004 0.000 2.117 47 D HA -0.056 4.584 4.640 0.000 0.000 0.198 47 D C 1.779 178.082 176.300 0.005 0.000 0.982 47 D CA 1.009 55.012 54.000 0.005 0.000 0.828 47 D CB -0.356 40.446 40.800 0.003 0.000 0.967 47 D HN 0.577 nan 8.370 nan 0.000 0.464 48 D N 0.653 121.056 120.400 0.004 0.000 2.123 48 D HA -0.126 4.514 4.640 0.000 0.000 0.196 48 D C 2.009 178.312 176.300 0.006 0.000 0.992 48 D CA 1.327 55.330 54.000 0.005 0.000 0.833 48 D CB -0.308 40.494 40.800 0.004 0.000 0.954 48 D HN 0.150 nan 8.370 nan 0.000 0.455 49 A N 0.514 123.338 122.820 0.007 0.000 1.933 49 A HA -0.131 4.189 4.320 0.000 0.000 0.218 49 A C 2.402 179.993 177.584 0.011 0.000 1.175 49 A CA 0.988 53.031 52.037 0.009 0.000 0.628 49 A CB -0.715 18.291 19.000 0.010 0.000 0.814 49 A HN 0.217 nan 8.150 nan 0.000 0.444 50 L N -0.223 121.007 121.223 0.011 0.000 2.109 50 L HA -0.127 4.213 4.340 0.000 0.000 0.207 50 L C 2.981 179.857 176.870 0.009 0.000 1.086 50 L CA 1.676 56.523 54.840 0.012 0.000 0.760 50 L CB -0.835 41.231 42.059 0.012 0.000 0.910 50 L HN 0.624 nan 8.230 nan 0.000 0.437 51 T N -2.455 112.104 114.554 0.007 0.000 2.821 51 T HA -0.108 4.242 4.350 0.000 0.000 0.267 51 T C 1.975 176.679 174.700 0.007 0.000 1.046 51 T CA 0.894 62.998 62.100 0.006 0.000 1.139 51 T CB -0.403 68.468 68.868 0.005 0.000 0.871 51 T HN 0.285 nan 8.240 nan 0.000 0.454 52 A N 1.928 124.752 122.820 0.007 0.000 1.933 52 A HA 0.328 4.648 4.320 0.000 0.000 0.218 52 A C 2.785 180.375 177.584 0.010 0.000 1.175 52 A CA 1.764 53.805 52.037 0.008 0.000 0.628 52 A CB -1.324 17.680 19.000 0.008 0.000 0.814 52 A HN 0.750 nan 8.150 nan 0.000 0.444 53 A N -1.632 121.195 122.820 0.012 0.000 2.015 53 A HA 0.358 4.678 4.320 0.000 0.000 0.219 53 A C 1.641 179.233 177.584 0.013 0.000 1.163 53 A CA 1.609 53.654 52.037 0.014 0.000 0.646 53 A CB -0.727 18.284 19.000 0.018 0.000 0.806 53 A HN 1.973 nan 8.150 nan 0.000 0.448 54 G N -2.431 106.375 108.800 0.010 0.000 2.610 54 G HA2 0.446 4.406 3.960 0.000 0.000 0.136 54 G HA3 0.446 4.406 3.960 0.000 0.000 0.136 54 G C -0.219 174.685 174.900 0.007 0.000 1.070 54 G CA -0.054 45.051 45.100 0.009 0.000 0.812 54 G HN 1.473 nan 8.290 nan 0.000 0.495 55 A N -0.254 122.568 122.820 0.004 0.000 2.469 55 A HA 0.972 5.292 4.320 0.000 0.000 0.299 55 A C 0.129 177.713 177.584 0.001 0.000 1.098 55 A CA -0.194 51.843 52.037 -0.000 0.000 0.737 55 A CB 1.497 20.494 19.000 -0.004 0.000 1.312 55 A HN 0.849 nan 8.150 nan 0.000 0.414 56 T N 2.278 116.832 114.554 -0.001 0.000 2.799 56 T HA 0.447 4.797 4.350 0.000 0.000 0.286 56 T C -0.051 174.649 174.700 -0.000 0.000 0.973 56 T CA -0.190 61.910 62.100 0.000 0.000 1.035 56 T CB 0.488 69.356 68.868 0.000 0.000 0.932 56 T HN 0.378 nan 8.240 nan 0.000 0.469 57 I N 3.246 123.817 120.570 0.001 0.000 2.291 57 I HA 0.353 4.523 4.170 0.000 0.000 0.292 57 I C 0.860 176.978 176.117 0.002 0.000 1.064 57 I CA -0.756 60.545 61.300 0.002 0.000 1.269 57 I CB -0.052 37.950 38.000 0.003 0.000 1.418 57 I HN 0.701 nan 8.210 nan 0.000 0.485 58 A N 4.924 127.745 122.820 0.002 0.000 2.340 58 A HA 0.404 4.724 4.320 0.000 0.000 0.268 58 A C 1.257 178.843 177.584 0.003 0.000 1.100 58 A CA -0.075 51.964 52.037 0.003 0.000 0.803 58 A CB 0.528 19.530 19.000 0.003 0.000 1.043 58 A HN 0.809 nan 8.150 nan 0.000 0.488 59 S N 1.227 116.929 115.700 0.003 0.000 2.362 59 S HA -0.012 4.458 4.470 0.000 0.000 0.221 59 S C 1.061 175.662 174.600 0.002 0.000 1.032 59 S CA 1.212 59.414 58.200 0.002 0.000 0.973 59 S CB -0.795 62.406 63.200 0.002 0.000 0.849 59 S HN 1.265 nan 8.310 nan 0.000 0.465 60 T N -2.148 112.408 114.554 0.003 0.000 2.948 60 T HA 0.831 5.181 4.350 0.000 0.000 0.285 60 T C 1.184 175.887 174.700 0.005 0.000 1.019 60 T CA -0.411 61.691 62.100 0.003 0.000 1.013 60 T CB 1.486 70.356 68.868 0.003 0.000 1.117 60 T HN 0.203 nan 8.240 nan 0.000 0.533 61 A N 0.754 123.577 122.820 0.005 0.000 1.873 61 A HA 0.279 4.599 4.320 0.000 0.000 0.215 61 A C 2.605 180.194 177.584 0.009 0.000 1.186 61 A CA 1.696 53.737 52.037 0.008 0.000 0.616 61 A CB -1.561 17.444 19.000 0.007 0.000 0.823 61 A HN 1.266 nan 8.150 nan 0.000 0.442 62 A N -0.558 122.267 122.820 0.008 0.000 1.908 62 A HA -0.249 4.071 4.320 0.000 0.000 0.218 62 A C 2.125 179.715 177.584 0.009 0.000 1.181 62 A CA 1.810 53.852 52.037 0.009 0.000 0.627 62 A CB -0.621 18.383 19.000 0.007 0.000 0.818 62 A HN 0.660 nan 8.150 nan 0.000 0.445 63 Q N -0.819 118.986 119.800 0.007 0.000 2.119 63 Q HA -0.021 4.319 4.340 0.000 0.000 0.201 63 Q C 2.397 178.402 176.000 0.007 0.000 0.972 63 Q CA 1.154 56.961 55.803 0.007 0.000 0.847 63 Q CB -0.361 28.381 28.738 0.005 0.000 0.903 63 Q HN 0.693 nan 8.270 nan 0.000 0.433 64 A N 0.425 123.249 122.820 0.008 0.000 1.902 64 A HA -0.139 4.181 4.320 0.000 0.000 0.217 64 A C 1.719 179.309 177.584 0.010 0.000 1.181 64 A CA 1.214 53.255 52.037 0.008 0.000 0.623 64 A CB -0.176 18.830 19.000 0.009 0.000 0.818 64 A HN 0.249 nan 8.150 nan 0.000 0.443 65 L N 0.482 121.714 121.223 0.014 0.000 2.607 65 L HA 0.059 4.399 4.340 0.000 0.000 0.228 65 L C 2.476 179.357 176.870 0.019 0.000 1.123 65 L CA 1.288 56.140 54.840 0.019 0.000 0.890 65 L CB -0.161 41.913 42.059 0.024 0.000 1.103 65 L HN 0.532 nan 8.230 nan 0.000 0.468 66 S N -0.679 115.030 115.700 0.015 0.000 2.345 66 S HA -0.198 4.272 4.470 0.000 0.000 0.220 66 S C 1.521 176.130 174.600 0.016 0.000 1.031 66 S CA 0.859 59.067 58.200 0.014 0.000 0.996 66 S CB -0.338 62.869 63.200 0.011 0.000 0.882 66 S HN 0.566 nan 8.310 nan 0.000 0.445 67 Q N 1.066 120.875 119.800 0.015 0.000 2.198 67 Q HA 0.509 4.849 4.340 0.000 0.000 0.209 67 Q C -0.133 175.880 176.000 0.022 0.000 0.848 67 Q CA -0.107 55.706 55.803 0.017 0.000 0.974 67 Q CB 0.619 29.365 28.738 0.013 0.000 1.115 67 Q HN 0.645 nan 8.270 nan 0.000 0.494 68 A N 1.075 123.909 122.820 0.024 0.000 2.354 68 A HA 0.091 4.411 4.320 0.000 0.000 0.281 68 A C 0.360 177.969 177.584 0.042 0.000 1.174 68 A CA -0.378 51.675 52.037 0.027 0.000 0.828 68 A CB 0.354 19.365 19.000 0.019 0.000 1.099 68 A HN 0.136 nan 8.150 nan 0.000 0.516 69 D N 1.161 121.594 120.400 0.055 0.000 2.149 69 D HA -0.029 4.611 4.640 0.000 0.000 0.201 69 D C 0.531 176.888 176.300 0.096 0.000 0.972 69 D CA 1.543 55.589 54.000 0.076 0.000 0.835 69 D CB 0.334 41.188 40.800 0.090 0.000 0.966 69 D HN 0.353 nan 8.370 nan 0.000 0.476 70 V N 0.855 120.819 119.914 0.084 0.000 2.735 70 V HA 0.388 4.508 4.120 0.000 0.000 0.310 70 V C -1.155 174.961 176.094 0.038 0.000 1.061 70 V CA -0.609 61.745 62.300 0.089 0.000 0.913 70 V CB 2.402 34.279 31.823 0.090 0.000 1.005 70 V HN -0.233 nan 8.190 nan 0.000 0.428 71 V N 6.397 126.392 119.914 0.134 0.000 2.444 71 V HA 0.514 4.634 4.120 0.000 0.000 0.294 71 V C -1.082 175.223 176.094 0.353 0.000 1.022 71 V CA -0.617 61.775 62.300 0.154 0.000 0.850 71 V CB 1.746 33.647 31.823 0.130 0.000 0.992 71 V HN 0.881 nan 8.190 nan 0.000 0.426 72 W N 4.114 125.442 121.300 0.045 0.000 2.433 72 W HA 0.760 5.420 4.660 0.000 0.000 0.315 72 W C 0.125 176.688 176.519 0.074 0.000 1.087 72 W CA -1.181 56.206 57.345 0.069 0.000 1.205 72 W CB 1.302 30.793 29.460 0.052 0.000 1.288 72 W HN 0.439 nan 8.180 nan 0.000 0.504 73 K N 1.014 121.581 120.400 0.279 0.000 2.533 73 K HA 0.495 4.815 4.320 0.000 0.000 0.272 73 K C 0.044 176.716 176.600 0.121 0.000 0.985 73 K CA -0.589 55.791 56.287 0.156 0.000 0.876 73 K CB 2.283 34.851 32.500 0.113 0.000 1.452 73 K HN 0.134 nan 8.250 nan 0.000 0.439 74 V N 0.721 120.596 119.914 -0.065 0.000 2.284 74 V HA -0.007 4.113 4.120 0.000 0.000 0.236 74 V C 0.695 176.733 176.094 -0.094 0.000 1.044 74 V CA 0.879 62.972 62.300 -0.345 0.000 1.019 74 V CB -0.197 31.294 31.823 -0.553 0.000 0.657 74 V HN 0.667 nan 8.190 nan 0.000 0.465 75 Q N 0.433 120.180 119.800 -0.088 0.000 2.180 75 Q HA 0.350 4.690 4.340 0.000 0.000 0.241 75 Q C -0.028 175.982 176.000 0.017 0.000 0.970 75 Q CA -0.748 55.034 55.803 -0.036 0.000 0.919 75 Q CB 0.947 29.631 28.738 -0.089 0.000 1.222 75 Q HN 0.506 nan 8.270 nan 0.000 0.482 76 R N 1.049 121.567 120.500 0.030 0.000 2.679 76 R HA 0.206 4.546 4.340 0.000 0.000 0.268 76 R C -2.420 173.891 176.300 0.018 0.000 1.044 76 R CA -1.309 54.813 56.100 0.036 0.000 1.105 76 R CB -0.523 29.798 30.300 0.034 0.000 0.989 76 R HN 0.255 nan 8.270 nan 0.000 0.447 77 P HA 0.049 nan 4.420 nan 0.000 0.275 77 P C -0.362 176.943 177.300 0.009 0.000 1.227 77 P CA -0.054 63.056 63.100 0.017 0.000 0.781 77 P CB 0.745 32.460 31.700 0.024 0.000 0.906 78 M N 1.599 121.201 119.600 0.004 0.000 2.228 78 M HA 0.224 4.704 4.480 0.000 0.000 0.326 78 M C 1.232 177.533 176.300 0.003 0.000 1.122 78 M CA 0.384 55.684 55.300 0.000 0.000 1.161 78 M CB 0.498 33.096 32.600 -0.003 0.000 1.437 78 M HN 0.428 nan 8.290 nan 0.000 0.465 79 T N -1.557 112.997 114.554 0.001 0.000 2.938 79 T HA 0.651 5.001 4.350 0.000 0.000 0.285 79 T C 0.874 175.574 174.700 0.001 0.000 1.028 79 T CA -0.476 61.625 62.100 0.002 0.000 1.005 79 T CB 1.394 70.262 68.868 0.001 0.000 1.157 79 T HN 0.649 nan 8.240 nan 0.000 0.550 80 A N -0.106 122.715 122.820 0.001 0.000 1.940 80 A HA -0.087 4.233 4.320 0.000 0.000 0.219 80 A C 2.184 179.768 177.584 -0.000 0.000 1.176 80 A CA 2.011 54.048 52.037 0.001 0.000 0.631 80 A CB -1.250 17.751 19.000 0.001 0.000 0.814 80 A HN 1.011 nan 8.150 nan 0.000 0.446 81 E N -0.092 120.107 120.200 -0.001 0.000 2.209 81 E HA -0.195 4.155 4.350 0.000 0.000 0.196 81 E C 1.200 177.798 176.600 -0.002 0.000 0.993 81 E CA 1.235 57.634 56.400 -0.001 0.000 0.819 81 E CB -0.071 29.628 29.700 -0.001 0.000 0.745 81 E HN 0.776 nan 8.360 nan 0.000 0.477 82 E N -1.169 119.030 120.200 -0.003 0.000 2.437 82 E HA 0.106 4.456 4.350 0.000 0.000 0.189 82 E C 0.773 177.370 176.600 -0.004 0.000 1.054 82 E CA 0.293 56.691 56.400 -0.004 0.000 0.874 82 E CB 0.678 30.375 29.700 -0.005 0.000 1.011 82 E HN 0.396 nan 8.360 nan 0.000 0.474 83 G N 1.594 110.392 108.800 -0.003 0.000 2.148 83 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 83 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 83 G C 0.249 175.148 174.900 -0.002 0.000 0.981 83 G CA 0.592 45.691 45.100 -0.003 0.000 0.670 83 G HN 0.236 nan 8.290 nan 0.000 0.528 84 T N 0.126 114.679 114.554 -0.002 0.000 3.578 84 T HA 0.331 4.681 4.350 0.000 0.000 0.329 84 T C -1.369 173.332 174.700 0.001 0.000 0.913 84 T CA -0.534 61.565 62.100 -0.001 0.000 1.029 84 T CB 1.639 70.506 68.868 -0.003 0.000 1.045 84 T HN 0.092 nan 8.240 nan 0.000 0.460 85 D N 2.499 122.900 120.400 0.002 0.000 2.558 85 D HA 0.150 4.790 4.640 0.000 0.000 0.221 85 D C 1.108 177.412 176.300 0.006 0.000 1.143 85 D CA -0.172 53.831 54.000 0.004 0.000 1.010 85 D CB 0.526 41.328 40.800 0.004 0.000 1.068 85 D HN 0.558 nan 8.370 nan 0.000 0.511 86 E N 0.686 120.890 120.200 0.007 0.000 2.216 86 E HA -0.071 4.279 4.350 0.000 0.000 0.192 86 E C 1.980 178.589 176.600 0.015 0.000 0.988 86 E CA 0.391 56.797 56.400 0.011 0.000 0.834 86 E CB 0.536 30.242 29.700 0.011 0.000 0.772 86 E HN 0.283 nan 8.360 nan 0.000 0.479 87 V N 1.653 121.575 119.914 0.013 0.000 2.343 87 V HA -0.286 3.834 4.120 0.000 0.000 0.247 87 V C 2.393 178.495 176.094 0.015 0.000 1.051 87 V CA 1.896 64.205 62.300 0.015 0.000 1.036 87 V CB -0.691 31.139 31.823 0.011 0.000 0.654 87 V HN 0.305 nan 8.190 nan 0.000 0.451 88 A N -0.186 122.641 122.820 0.011 0.000 1.978 88 A HA -0.156 4.164 4.320 0.000 0.000 0.220 88 A C 2.167 179.759 177.584 0.013 0.000 1.170 88 A CA 1.712 53.755 52.037 0.011 0.000 0.636 88 A CB -0.529 18.476 19.000 0.008 0.000 0.810 88 A HN 0.543 nan 8.150 nan 0.000 0.448 89 L N -0.519 120.712 121.223 0.014 0.000 2.201 89 L HA 0.005 4.345 4.340 0.000 0.000 0.212 89 L C 0.499 177.381 176.870 0.020 0.000 1.105 89 L CA 0.112 54.962 54.840 0.016 0.000 0.775 89 L CB -0.558 41.510 42.059 0.015 0.000 0.913 89 L HN 0.290 nan 8.230 nan 0.000 0.440 90 I N 0.516 121.101 120.570 0.024 0.000 2.634 90 I HA -0.027 4.143 4.170 0.000 0.000 0.284 90 I C 0.835 176.968 176.117 0.027 0.000 1.124 90 I CA 0.114 61.432 61.300 0.030 0.000 1.417 90 I CB 0.547 38.569 38.000 0.037 0.000 1.396 90 I HN 0.028 nan 8.210 nan 0.000 0.571 91 K N 5.215 125.633 120.400 0.030 0.000 2.319 91 K HA 0.066 4.386 4.320 0.000 0.000 0.265 91 K C 0.060 176.676 176.600 0.027 0.000 1.000 91 K CA -0.299 56.004 56.287 0.027 0.000 0.943 91 K CB 0.554 33.071 32.500 0.029 0.000 0.950 91 K HN 0.540 nan 8.250 nan 0.000 0.485 92 E N 1.320 121.533 120.200 0.022 0.000 2.344 92 E HA 0.089 4.439 4.350 0.000 0.000 0.270 92 E C 0.332 176.945 176.600 0.023 0.000 1.021 92 E CA 0.812 57.223 56.400 0.020 0.000 0.887 92 E CB 0.404 30.113 29.700 0.015 0.000 0.997 92 E HN 0.836 nan 8.360 nan 0.000 0.429 93 G N 2.499 111.312 108.800 0.023 0.000 2.148 93 G HA2 -0.308 3.652 3.960 0.000 0.000 0.254 93 G HA3 -0.308 3.652 3.960 0.000 0.000 0.254 93 G C 0.300 175.224 174.900 0.040 0.000 0.981 93 G CA 0.220 45.336 45.100 0.026 0.000 0.670 93 G HN 0.775 nan 8.290 nan 0.000 0.528 94 A N -1.172 121.675 122.820 0.045 0.000 2.250 94 A HA 0.860 5.180 4.320 0.000 0.000 0.283 94 A C 0.542 178.176 177.584 0.083 0.000 1.206 94 A CA 0.320 52.397 52.037 0.066 0.000 0.840 94 A CB 1.373 20.412 19.000 0.064 0.000 1.220 94 A HN 1.748 nan 8.150 nan 0.000 0.505 95 V N 0.539 120.529 119.914 0.126 0.000 2.444 95 V HA 0.592 4.712 4.120 0.000 0.000 0.294 95 V C -0.843 175.380 176.094 0.215 0.000 1.022 95 V CA -0.663 61.746 62.300 0.182 0.000 0.850 95 V CB 1.033 33.025 31.823 0.282 0.000 0.992 95 V HN 0.798 nan 8.190 nan 0.000 0.426 96 L N 7.330 128.667 121.223 0.189 0.000 2.322 96 L HA 0.672 5.012 4.340 0.000 0.000 0.279 96 L C -0.528 176.505 176.870 0.272 0.000 1.036 96 L CA -0.612 54.347 54.840 0.198 0.000 0.807 96 L CB 1.722 43.848 42.059 0.111 0.000 1.226 96 L HN 0.710 nan 8.230 nan 0.000 0.433 97 M N 5.956 125.719 119.600 0.272 0.000 2.151 97 M HA 0.420 4.900 4.480 0.000 0.000 0.290 97 M C -0.960 175.390 176.300 0.084 0.000 0.965 97 M CA -0.511 54.888 55.300 0.166 0.000 0.930 97 M CB 1.575 34.247 32.600 0.120 0.000 1.560 97 M HN 0.751 nan 8.290 nan 0.000 0.438 98 C N -0.845 118.488 119.300 0.055 0.000 3.249 98 C HA 0.439 4.899 4.460 0.000 0.000 0.350 98 C C -0.412 174.654 174.990 0.126 0.000 1.431 98 C CA -0.988 58.112 59.018 0.138 0.000 1.209 98 C CB 1.690 29.519 27.740 0.148 0.000 1.546 98 C HN 0.917 nan 8.230 nan 0.000 0.450 99 H N 1.648 120.809 119.070 0.151 0.000 3.330 99 H HA 0.246 4.802 4.556 0.000 0.000 0.260 99 H C 0.631 175.974 175.328 0.025 0.000 1.439 99 H CA 0.294 56.391 56.048 0.081 0.000 1.540 99 H CB 0.668 30.508 29.762 0.129 0.000 1.698 99 H HN 0.707 nan 8.280 nan 0.000 0.516 100 L N 4.033 125.327 121.223 0.117 0.000 2.240 100 L HA 0.102 4.442 4.340 0.000 0.000 0.211 100 L C 1.697 178.629 176.870 0.104 0.000 1.106 100 L CA 1.476 56.365 54.840 0.081 0.000 0.793 100 L CB -0.246 41.813 42.059 -0.001 0.000 0.927 100 L HN 0.904 nan 8.230 nan 0.000 0.446 101 G N -1.250 107.646 108.800 0.160 0.000 2.323 101 G HA2 -0.328 3.632 3.960 0.000 0.000 0.292 101 G HA3 -0.328 3.632 3.960 0.000 0.000 0.292 101 G C 1.156 176.066 174.900 0.016 0.000 1.040 101 G CA 0.744 45.917 45.100 0.121 0.000 0.942 101 G HN 0.760 nan 8.290 nan 0.000 0.506 102 A N -0.846 121.949 122.820 -0.042 0.000 1.902 102 A HA 0.151 4.472 4.320 0.000 0.000 0.217 102 A C 2.337 179.879 177.584 -0.070 0.000 1.181 102 A CA 1.985 53.978 52.037 -0.073 0.000 0.623 102 A CB -0.178 18.740 19.000 -0.138 0.000 0.818 102 A HN 0.878 nan 8.150 nan 0.000 0.443 103 L N 0.123 121.299 121.223 -0.078 0.000 2.376 103 L HA -0.046 4.294 4.340 0.000 0.000 0.219 103 L C 2.483 179.337 176.870 -0.028 0.000 1.133 103 L CA 2.109 56.914 54.840 -0.059 0.000 0.816 103 L CB -0.526 41.494 42.059 -0.064 0.000 0.933 103 L HN 0.668 nan 8.230 nan 0.000 0.449 104 T N -6.048 108.497 114.554 -0.016 0.000 2.990 104 T HA 0.150 4.500 4.350 0.000 0.000 0.250 104 T C 0.691 175.389 174.700 -0.005 0.000 1.041 104 T CA -0.144 61.953 62.100 -0.005 0.000 1.010 104 T CB -0.189 68.681 68.868 0.004 0.000 1.003 104 T HN 0.163 nan 8.240 nan 0.000 0.499 105 N N 1.251 119.948 118.700 -0.006 0.000 2.851 105 N HA 0.418 5.158 4.740 0.000 0.000 0.248 105 N C 0.753 176.257 175.510 -0.010 0.000 1.221 105 N CA -0.496 52.551 53.050 -0.005 0.000 0.847 105 N CB 1.374 39.862 38.487 0.002 0.000 1.150 105 N HN 0.071 nan 8.380 nan 0.000 0.507 106 R N 1.666 122.159 120.500 -0.011 0.000 2.073 106 R HA 0.021 4.361 4.340 0.000 0.000 0.229 106 R C -0.817 175.478 176.300 -0.008 0.000 1.120 106 R CA 1.041 57.135 56.100 -0.011 0.000 0.967 106 R CB -0.508 29.787 30.300 -0.009 0.000 0.862 106 R HN 0.302 nan 8.270 nan 0.000 0.436 107 P HA -0.204 nan 4.420 nan 0.000 0.216 107 P C 1.414 178.712 177.300 -0.004 0.000 1.154 107 P CA 1.103 64.201 63.100 -0.004 0.000 0.865 107 P CB -0.034 31.664 31.700 -0.003 0.000 0.789 108 V N -0.769 119.143 119.914 -0.003 0.000 2.453 108 V HA -0.165 3.955 4.120 0.000 0.000 0.247 108 V C 2.148 178.239 176.094 -0.006 0.000 1.048 108 V CA 1.602 63.901 62.300 -0.002 0.000 1.049 108 V CB -0.792 31.032 31.823 0.002 0.000 0.672 108 V HN -0.099 nan 8.190 nan 0.000 0.457 109 V N 1.567 121.474 119.914 -0.011 0.000 2.295 109 V HA -0.264 3.856 4.120 0.000 0.000 0.246 109 V C 2.560 178.646 176.094 -0.014 0.000 1.049 109 V CA 2.505 64.794 62.300 -0.018 0.000 1.024 109 V CB -0.855 30.953 31.823 -0.025 0.000 0.648 109 V HN 0.881 nan 8.190 nan 0.000 0.447 110 E N 1.049 121.243 120.200 -0.010 0.000 2.274 110 E HA -0.112 4.238 4.350 0.000 0.000 0.194 110 E C 2.030 178.628 176.600 -0.005 0.000 0.996 110 E CA 1.205 57.601 56.400 -0.007 0.000 0.840 110 E CB -0.283 29.415 29.700 -0.004 0.000 0.772 110 E HN 0.515 nan 8.360 nan 0.000 0.491 111 A N 1.649 124.467 122.820 -0.004 0.000 1.929 111 A HA -0.007 4.314 4.320 0.000 0.000 0.216 111 A C 2.225 179.809 177.584 -0.001 0.000 1.176 111 A CA 0.743 52.780 52.037 -0.001 0.000 0.628 111 A CB -0.496 18.504 19.000 0.000 0.000 0.816 111 A HN 0.258 nan 8.150 nan 0.000 0.444 112 L N 0.131 121.352 121.223 -0.003 0.000 2.156 112 L HA -0.133 4.207 4.340 0.000 0.000 0.208 112 L C 2.976 179.841 176.870 -0.008 0.000 1.095 112 L CA 1.612 56.449 54.840 -0.005 0.000 0.770 112 L CB -0.700 41.353 42.059 -0.010 0.000 0.914 112 L HN 0.653 nan 8.230 nan 0.000 0.439 113 T N -2.651 111.897 114.554 -0.010 0.000 2.708 113 T HA -0.223 4.127 4.350 0.000 0.000 0.266 113 T C 1.843 176.540 174.700 -0.005 0.000 1.037 113 T CA 1.063 63.157 62.100 -0.010 0.000 1.146 113 T CB -0.280 68.582 68.868 -0.009 0.000 0.865 113 T HN 0.201 nan 8.240 nan 0.000 0.435 114 K N 0.941 121.340 120.400 -0.002 0.000 2.113 114 K HA -0.045 4.275 4.320 0.000 0.000 0.208 114 K C 2.441 179.042 176.600 0.002 0.000 1.047 114 K CA 1.342 57.629 56.287 0.000 0.000 0.928 114 K CB -0.147 32.354 32.500 0.001 0.000 0.716 114 K HN 0.382 nan 8.250 nan 0.000 0.446 115 R N 0.623 121.125 120.500 0.003 0.000 2.334 115 R HA 0.111 4.451 4.340 0.000 0.000 0.220 115 R C -0.243 176.061 176.300 0.006 0.000 0.917 115 R CA 0.047 56.150 56.100 0.006 0.000 1.073 115 R CB 0.234 30.540 30.300 0.009 0.000 1.056 115 R HN 0.102 nan 8.270 nan 0.000 0.506 116 K N 0.660 121.061 120.400 0.002 0.000 3.069 116 K HA -0.189 4.131 4.320 0.000 0.000 0.267 116 K C -0.445 176.154 176.600 -0.001 0.000 1.082 116 K CA 0.764 57.051 56.287 -0.000 0.000 0.782 116 K CB -1.734 30.768 32.500 0.004 0.000 1.230 116 K HN 0.308 nan 8.250 nan 0.000 0.488 117 I N 1.473 122.041 120.570 -0.003 0.000 2.416 117 I HA 0.001 4.171 4.170 0.000 0.000 0.288 117 I C 0.897 176.995 176.117 -0.033 0.000 1.051 117 I CA 0.022 61.322 61.300 -0.001 0.000 1.375 117 I CB 1.195 39.201 38.000 0.010 0.000 1.407 117 I HN -0.032 nan 8.210 nan 0.000 0.516 118 T N 7.012 121.542 114.554 -0.041 0.000 2.987 118 T HA 0.357 4.707 4.350 0.000 0.000 0.288 118 T C 0.321 174.879 174.700 -0.238 0.000 0.981 118 T CA -0.453 61.562 62.100 -0.142 0.000 1.031 118 T CB -0.007 68.801 68.868 -0.099 0.000 0.976 118 T HN 0.652 nan 8.240 nan 0.000 0.612 119 A N 3.827 126.499 122.820 -0.246 0.000 2.331 119 A HA 0.623 4.943 4.320 0.000 0.000 0.283 119 A C -0.810 176.564 177.584 -0.350 0.000 1.142 119 A CA -0.559 51.367 52.037 -0.184 0.000 0.812 119 A CB 0.309 19.260 19.000 -0.082 0.000 1.074 119 A HN 0.803 nan 8.150 nan 0.000 0.497 120 Y N 1.428 121.749 120.300 0.034 0.000 2.388 120 Y HA 0.467 5.017 4.550 0.000 0.000 0.328 120 Y C 0.706 176.538 175.900 -0.113 0.000 0.963 120 Y CA -0.336 57.758 58.100 -0.010 0.000 1.240 120 Y CB 1.681 40.169 38.460 0.047 0.000 1.118 120 Y HN 0.778 nan 8.280 nan 0.000 0.484 121 A N 5.115 127.930 122.820 -0.008 0.000 2.539 121 A HA 0.198 4.518 4.320 0.000 0.000 0.306 121 A C 1.098 178.563 177.584 -0.197 0.000 1.392 121 A CA -0.409 51.564 52.037 -0.106 0.000 1.060 121 A CB 0.041 18.959 19.000 -0.137 0.000 1.134 121 A HN 0.850 nan 8.150 nan 0.000 0.542 122 M N 1.634 121.076 119.600 -0.264 0.000 2.358 122 M HA -0.126 4.354 4.480 0.000 0.000 0.264 122 M C 2.105 178.191 176.300 -0.357 0.000 1.064 122 M CA 1.401 56.471 55.300 -0.384 0.000 1.093 122 M CB -0.867 31.477 32.600 -0.427 0.000 1.401 122 M HN 0.942 nan 8.290 nan 0.000 0.440 123 E N 0.930 120.878 120.200 -0.420 0.000 2.338 123 E HA -0.149 4.201 4.350 0.000 0.000 0.197 123 E C 1.292 177.739 176.600 -0.255 0.000 1.007 123 E CA 0.947 57.090 56.400 -0.428 0.000 0.849 123 E CB -0.595 28.662 29.700 -0.738 0.000 0.774 123 E HN 0.514 nan 8.360 nan 0.000 0.506 124 L N 1.010 122.108 121.223 -0.209 0.000 2.728 124 L HA 0.281 4.621 4.340 0.000 0.000 0.235 124 L C 0.762 177.592 176.870 -0.066 0.000 1.197 124 L CA -0.705 54.065 54.840 -0.116 0.000 0.992 124 L CB -0.175 41.828 42.059 -0.092 0.000 1.263 124 L HN 0.025 nan 8.230 nan 0.000 0.484 125 M N 2.083 121.615 119.600 -0.113 0.000 2.284 125 M HA 0.167 4.647 4.480 0.000 0.000 0.351 125 M C -2.148 174.139 176.300 -0.022 0.000 1.443 125 M CA -1.490 53.766 55.300 -0.073 0.000 1.031 125 M CB 0.041 32.570 32.600 -0.119 0.000 1.893 125 M HN -0.190 nan 8.290 nan 0.000 0.456 126 P HA 0.095 nan 4.420 nan 0.000 0.269 126 P C -0.970 176.348 177.300 0.031 0.000 1.209 126 P CA -0.058 63.063 63.100 0.035 0.000 0.776 126 P CB 0.404 32.136 31.700 0.053 0.000 0.876 127 R N 3.373 123.902 120.500 0.048 0.000 3.268 127 R HA 0.265 4.605 4.340 0.000 0.000 0.217 127 R C 0.140 176.472 176.300 0.053 0.000 1.568 127 R CA -0.063 56.071 56.100 0.057 0.000 1.322 127 R CB -1.391 28.976 30.300 0.111 0.000 1.280 127 R HN 0.557 nan 8.270 nan 0.000 0.667 128 I N -2.836 117.756 120.570 0.037 0.000 2.647 128 I HA 0.363 4.533 4.170 0.000 0.000 0.295 128 I C 1.046 177.176 176.117 0.021 0.000 1.078 128 I CA -0.868 60.450 61.300 0.030 0.000 1.048 128 I CB 2.310 40.328 38.000 0.030 0.000 1.239 128 I HN -0.088 nan 8.210 nan 0.000 0.421 129 S N 3.405 119.115 115.700 0.016 0.000 2.390 129 S HA -0.290 4.180 4.470 0.000 0.000 0.234 129 S C 1.812 176.416 174.600 0.007 0.000 1.063 129 S CA 2.700 60.907 58.200 0.010 0.000 1.108 129 S CB -0.586 62.618 63.200 0.007 0.000 0.975 129 S HN 0.890 nan 8.310 nan 0.000 0.442 130 R N 1.401 121.905 120.500 0.007 0.000 2.237 130 R HA 0.178 4.518 4.340 0.000 0.000 0.219 130 R C 1.672 177.975 176.300 0.006 0.000 1.080 130 R CA 1.154 57.256 56.100 0.003 0.000 0.995 130 R CB -0.300 30.000 30.300 -0.000 0.000 0.875 130 R HN 0.339 nan 8.270 nan 0.000 0.462 131 A N 0.832 123.661 122.820 0.014 0.000 2.337 131 A HA 0.098 4.418 4.320 0.000 0.000 0.227 131 A C 1.574 179.158 177.584 -0.000 0.000 1.259 131 A CA -0.255 51.794 52.037 0.019 0.000 0.870 131 A CB 0.033 19.054 19.000 0.035 0.000 0.927 131 A HN 0.380 nan 8.150 nan 0.000 0.497 132 Q N 0.090 119.888 119.800 -0.003 0.000 2.167 132 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 132 Q C 2.255 178.241 176.000 -0.023 0.000 0.970 132 Q CA 1.764 57.560 55.803 -0.011 0.000 0.855 132 Q CB -0.110 28.625 28.738 -0.004 0.000 0.911 132 Q HN 0.823 nan 8.270 nan 0.000 0.438 133 S N -0.594 115.094 115.700 -0.021 0.000 2.522 133 S HA -0.029 4.441 4.470 0.000 0.000 0.227 133 S C 1.591 176.161 174.600 -0.050 0.000 0.986 133 S CA 0.554 58.736 58.200 -0.030 0.000 0.929 133 S CB -0.006 63.183 63.200 -0.020 0.000 0.769 133 S HN 0.289 nan 8.310 nan 0.000 0.529 134 M N 0.939 120.511 119.600 -0.047 0.000 2.371 134 M HA 0.333 4.813 4.480 0.000 0.000 0.246 134 M C -0.206 175.998 176.300 -0.159 0.000 1.103 134 M CA -0.093 55.163 55.300 -0.072 0.000 1.010 134 M CB 0.072 32.694 32.600 0.037 0.000 1.457 134 M HN 0.065 nan 8.290 nan 0.000 0.486 135 D N 1.728 122.049 120.400 -0.131 0.000 2.380 135 D HA 0.200 4.840 4.640 0.000 0.000 0.230 135 D C 1.062 177.260 176.300 -0.170 0.000 1.154 135 D CA -0.209 53.704 54.000 -0.145 0.000 0.859 135 D CB 0.806 41.557 40.800 -0.082 0.000 1.045 135 D HN 0.365 nan 8.370 nan 0.000 0.495 136 I N 1.335 121.756 120.570 -0.247 0.000 2.439 136 I HA -0.118 4.052 4.170 0.000 0.000 0.251 136 I C 1.672 177.766 176.117 -0.039 0.000 1.139 136 I CA 0.537 61.697 61.300 -0.234 0.000 1.438 136 I CB -0.184 37.563 38.000 -0.422 0.000 1.085 136 I HN 0.310 nan 8.210 nan 0.000 0.427 137 L N 0.788 121.987 121.223 -0.040 0.000 2.042 137 L HA -0.182 4.158 4.340 0.000 0.000 0.210 137 L C 2.911 179.792 176.870 0.019 0.000 1.076 137 L CA 1.841 56.691 54.840 0.017 0.000 0.749 137 L CB -0.688 41.360 42.059 -0.017 0.000 0.893 137 L HN 0.450 nan 8.230 nan 0.000 0.432 138 S N -0.343 115.352 115.700 -0.008 0.000 2.357 138 S HA -0.158 4.312 4.470 0.000 0.000 0.221 138 S C 2.307 176.914 174.600 0.012 0.000 1.031 138 S CA 1.437 59.638 58.200 0.003 0.000 0.982 138 S CB -0.174 63.020 63.200 -0.010 0.000 0.853 138 S HN 0.581 nan 8.310 nan 0.000 0.458 139 S N 0.948 116.648 115.700 -0.001 0.000 2.368 139 S HA -0.126 4.344 4.470 0.000 0.000 0.225 139 S C 1.974 176.601 174.600 0.045 0.000 1.030 139 S CA 0.992 59.200 58.200 0.012 0.000 0.999 139 S CB -0.682 62.514 63.200 -0.007 0.000 0.844 139 S HN 0.542 nan 8.310 nan 0.000 0.459 140 Q N 1.550 121.393 119.800 0.071 0.000 2.096 140 Q HA 0.010 4.350 4.340 0.000 0.000 0.197 140 Q C 2.786 178.830 176.000 0.073 0.000 0.964 140 Q CA 1.640 57.498 55.803 0.093 0.000 0.838 140 Q CB -0.844 27.979 28.738 0.142 0.000 0.906 140 Q HN 0.841 nan 8.270 nan 0.000 0.444 141 S N 0.985 116.724 115.700 0.066 0.000 2.423 141 S HA -0.165 4.305 4.470 0.000 0.000 0.231 141 S C 1.721 176.360 174.600 0.066 0.000 1.014 141 S CA 1.317 59.554 58.200 0.063 0.000 0.965 141 S CB -0.300 62.934 63.200 0.056 0.000 0.785 141 S HN 0.337 nan 8.310 nan 0.000 0.495 142 N N 1.851 120.587 118.700 0.059 0.000 2.069 142 N HA -0.025 4.715 4.740 0.000 0.000 0.191 142 N C 1.620 177.180 175.510 0.084 0.000 1.031 142 N CA 1.830 54.917 53.050 0.062 0.000 0.852 142 N CB -0.606 37.905 38.487 0.041 0.000 1.018 142 N HN 0.507 nan 8.380 nan 0.000 0.423 143 L N -0.424 120.844 121.223 0.075 0.000 2.141 143 L HA 0.014 4.354 4.340 0.000 0.000 0.209 143 L C 2.432 179.397 176.870 0.157 0.000 1.094 143 L CA 0.994 55.894 54.840 0.101 0.000 0.763 143 L CB -0.546 41.547 42.059 0.058 0.000 0.908 143 L HN 0.238 nan 8.230 nan 0.000 0.437 144 A N 0.428 123.312 122.820 0.106 0.000 1.933 144 A HA -0.095 4.225 4.320 0.000 0.000 0.218 144 A C 2.417 180.056 177.584 0.091 0.000 1.175 144 A CA 1.599 53.690 52.037 0.089 0.000 0.628 144 A CB -1.149 17.891 19.000 0.066 0.000 0.814 144 A HN 0.423 nan 8.150 nan 0.000 0.444 145 G N -1.216 107.645 108.800 0.102 0.000 2.421 145 G HA2 -0.302 3.658 3.960 0.000 0.000 0.216 145 G HA3 -0.302 3.658 3.960 0.000 0.000 0.216 145 G C 1.545 176.508 174.900 0.104 0.000 1.171 145 G CA 1.314 46.472 45.100 0.097 0.000 0.775 145 G HN 0.644 nan 8.290 nan 0.000 0.543 146 Y N 1.655 121.968 120.300 0.023 0.000 2.114 146 Y HA -0.210 4.340 4.550 0.000 0.000 0.282 146 Y C 2.893 178.795 175.900 0.003 0.000 1.165 146 Y CA 2.482 60.589 58.100 0.011 0.000 1.148 146 Y CB -0.258 38.205 38.460 0.004 0.000 0.972 146 Y HN 0.161 nan 8.280 nan 0.000 0.504 147 R N 1.027 121.494 120.500 -0.055 0.000 2.120 147 R HA -0.070 4.270 4.340 0.000 0.000 0.234 147 R C 2.304 178.517 176.300 -0.146 0.000 1.123 147 R CA 1.420 57.425 56.100 -0.159 0.000 0.975 147 R CB -1.063 29.259 30.300 0.036 0.000 0.866 147 R HN 0.484 nan 8.270 nan 0.000 0.446 148 A N -0.296 122.490 122.820 -0.056 0.000 1.940 148 A HA -0.126 4.194 4.320 0.000 0.000 0.219 148 A C 2.241 179.804 177.584 -0.036 0.000 1.176 148 A CA 1.843 53.874 52.037 -0.011 0.000 0.631 148 A CB -0.642 18.375 19.000 0.029 0.000 0.814 148 A HN 0.192 nan 8.150 nan 0.000 0.446 149 V N 0.411 120.261 119.914 -0.106 0.000 2.358 149 V HA -0.207 3.914 4.120 0.000 0.000 0.246 149 V C 2.410 178.371 176.094 -0.221 0.000 1.047 149 V CA 1.571 63.798 62.300 -0.121 0.000 1.035 149 V CB -0.622 31.107 31.823 -0.157 0.000 0.658 149 V HN 0.507 nan 8.190 nan 0.000 0.452 150 I N 0.289 120.665 120.570 -0.324 0.000 2.202 150 I HA -0.175 3.995 4.170 0.000 0.000 0.242 150 I C 2.312 178.379 176.117 -0.084 0.000 1.091 150 I CA 1.566 62.702 61.300 -0.274 0.000 1.368 150 I CB -1.319 36.464 38.000 -0.362 0.000 1.058 150 I HN 0.341 nan 8.210 nan 0.000 0.410 151 D N 1.015 121.386 120.400 -0.049 0.000 2.144 151 D HA -0.127 4.513 4.640 0.000 0.000 0.199 151 D C 2.250 178.644 176.300 0.156 0.000 0.984 151 D CA 1.556 55.600 54.000 0.074 0.000 0.834 151 D CB -0.386 40.473 40.800 0.098 0.000 0.955 151 D HN 0.376 nan 8.370 nan 0.000 0.465 152 G N 1.043 109.907 108.800 0.108 0.000 2.459 152 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 152 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 152 G C 1.745 176.801 174.900 0.262 0.000 1.183 152 G CA 1.453 46.649 45.100 0.161 0.000 0.776 152 G HN 0.396 nan 8.290 nan 0.000 0.552 153 A N -0.433 122.502 122.820 0.191 0.000 1.972 153 A HA -0.021 4.299 4.320 0.000 0.000 0.219 153 A C 2.207 179.923 177.584 0.221 0.000 1.169 153 A CA 1.672 53.842 52.037 0.222 0.000 0.635 153 A CB -0.577 18.288 19.000 -0.224 0.000 0.810 153 A HN 0.519 nan 8.150 nan 0.000 0.446 154 Y N 0.332 120.671 120.300 0.066 0.000 2.314 154 Y HA -0.086 4.464 4.550 0.000 0.000 0.293 154 Y C 2.039 177.998 175.900 0.097 0.000 1.129 154 Y CA 1.814 59.949 58.100 0.059 0.000 1.201 154 Y CB 0.229 38.705 38.460 0.026 0.000 0.999 154 Y HN 0.299 nan 8.280 nan 0.000 0.541 155 E N -0.583 119.753 120.200 0.227 0.000 2.340 155 E HA -0.036 4.314 4.350 0.000 0.000 0.194 155 E C -0.281 176.432 176.600 0.188 0.000 0.996 155 E CA 0.043 56.540 56.400 0.161 0.000 0.869 155 E CB -0.235 29.587 29.700 0.202 0.000 0.835 155 E HN 0.221 nan 8.360 nan 0.000 0.493 156 F N 1.454 121.440 119.950 0.060 0.000 2.412 156 F HA 0.323 4.850 4.527 0.000 0.000 0.348 156 F C 0.909 176.724 175.800 0.025 0.000 1.102 156 F CA -1.004 57.033 58.000 0.062 0.000 1.196 156 F CB 1.062 40.145 39.000 0.138 0.000 1.144 156 F HN -0.164 nan 8.300 nan 0.000 0.541 157 A N 7.031 129.635 122.820 -0.362 0.000 2.462 157 A HA 0.371 4.691 4.320 0.000 0.000 0.261 157 A C 0.505 177.771 177.584 -0.530 0.000 1.323 157 A CA -0.245 51.580 52.037 -0.353 0.000 0.913 157 A CB -0.403 18.470 19.000 -0.211 0.000 1.028 157 A HN 0.742 nan 8.150 nan 0.000 0.511 158 R N -1.309 118.627 120.500 -0.940 0.000 2.867 158 R HA 0.691 5.032 4.340 0.000 0.000 0.268 158 R C -0.234 175.914 176.300 -0.254 0.000 1.014 158 R CA -0.480 55.246 56.100 -0.624 0.000 0.946 158 R CB 1.685 31.543 30.300 -0.738 0.000 1.208 158 R HN 0.231 nan 8.270 nan 0.000 0.477 159 A N 0.774 123.571 122.820 -0.038 0.000 2.332 159 A HA 0.278 4.598 4.320 0.000 0.000 0.258 159 A C 0.064 177.821 177.584 0.288 0.000 1.087 159 A CA -0.144 51.977 52.037 0.139 0.000 0.802 159 A CB 0.109 19.161 19.000 0.086 0.000 1.042 159 A HN 0.687 nan 8.150 nan 0.000 0.489 160 F N 0.922 120.945 119.950 0.121 0.000 2.094 160 F HA 0.098 4.625 4.527 0.000 0.000 0.291 160 F C -1.121 174.729 175.800 0.083 0.000 1.109 160 F CA 0.799 58.874 58.000 0.125 0.000 1.221 160 F CB -0.599 38.458 39.000 0.095 0.000 1.014 160 F HN 0.327 nan 8.300 nan 0.000 0.473 161 P HA 0.064 nan 4.420 nan 0.000 0.278 161 P C -0.461 176.889 177.300 0.083 0.000 1.258 161 P CA -0.384 62.799 63.100 0.139 0.000 0.811 161 P CB 0.828 32.602 31.700 0.124 0.000 1.063 162 M N 2.320 121.955 119.600 0.058 0.000 2.219 162 M HA 0.261 4.741 4.480 0.000 0.000 0.353 162 M C -0.703 175.619 176.300 0.037 0.000 1.304 162 M CA 0.556 55.879 55.300 0.038 0.000 1.115 162 M CB -0.252 32.365 32.600 0.028 0.000 1.664 162 M HN 0.284 nan 8.290 nan 0.000 0.459 163 M N 5.662 125.280 119.600 0.029 0.000 2.149 163 M HA 0.315 4.795 4.480 0.000 0.000 0.273 163 M C -1.382 174.928 176.300 0.017 0.000 0.972 163 M CA -0.595 54.720 55.300 0.025 0.000 0.984 163 M CB 2.098 34.714 32.600 0.027 0.000 1.699 163 M HN 0.616 nan 8.290 nan 0.000 0.462 164 M N 2.851 122.460 119.600 0.015 0.000 2.220 164 M HA 0.258 4.738 4.480 0.000 0.000 0.343 164 M C -0.318 175.987 176.300 0.009 0.000 1.470 164 M CA 0.685 55.992 55.300 0.011 0.000 1.161 164 M CB 0.418 33.024 32.600 0.010 0.000 1.737 164 M HN 0.495 nan 8.290 nan 0.000 0.464 165 T N 1.619 116.177 114.554 0.007 0.000 2.916 165 T HA 0.616 4.966 4.350 0.000 0.000 0.292 165 T C 0.988 175.690 174.700 0.003 0.000 1.055 165 T CA -0.586 61.517 62.100 0.005 0.000 1.009 165 T CB 1.845 70.716 68.868 0.004 0.000 1.118 165 T HN 0.603 nan 8.240 nan 0.000 0.497 166 A N 0.902 123.723 122.820 0.002 0.000 2.067 166 A HA 0.265 4.585 4.320 0.000 0.000 0.219 166 A C 2.129 179.713 177.584 -0.000 0.000 1.158 166 A CA 1.370 53.407 52.037 0.001 0.000 0.661 166 A CB -0.734 18.267 19.000 0.001 0.000 0.801 166 A HN 0.896 nan 8.150 nan 0.000 0.452 167 A N -1.349 121.470 122.820 -0.001 0.000 2.238 167 A HA 0.492 4.812 4.320 0.000 0.000 0.208 167 A C 1.125 178.707 177.584 -0.004 0.000 1.177 167 A CA 1.053 53.088 52.037 -0.003 0.000 0.804 167 A CB -0.647 18.350 19.000 -0.005 0.000 0.823 167 A HN 1.873 nan 8.150 nan 0.000 0.482 168 G N -2.297 106.502 108.800 -0.002 0.000 2.335 168 G HA2 0.239 4.199 3.960 0.000 0.000 0.592 168 G HA3 0.239 4.199 3.960 0.000 0.000 0.592 168 G C -0.595 174.305 174.900 0.000 0.000 1.442 168 G CA -0.436 44.663 45.100 -0.002 0.000 0.976 168 G HN 0.237 nan 8.290 nan 0.000 0.652 169 T N 1.011 115.566 114.554 0.001 0.000 2.779 169 T HA 0.424 4.774 4.350 0.000 0.000 0.296 169 T C 0.771 175.473 174.700 0.003 0.000 0.938 169 T CA -0.103 61.999 62.100 0.004 0.000 1.119 169 T CB 1.034 69.905 68.868 0.004 0.000 0.891 169 T HN 0.778 nan 8.240 nan 0.000 0.526 170 V N 8.822 128.740 119.914 0.006 0.000 2.408 170 V HA 0.258 4.378 4.120 0.000 0.000 0.267 170 V C -1.611 174.491 176.094 0.013 0.000 1.047 170 V CA -1.625 60.679 62.300 0.007 0.000 0.937 170 V CB 0.532 32.361 31.823 0.010 0.000 0.999 170 V HN 0.720 nan 8.190 nan 0.000 0.472 171 P HA 0.388 nan 4.420 nan 0.000 0.279 171 P C -2.778 174.532 177.300 0.017 0.000 1.252 171 P CA -2.219 60.889 63.100 0.012 0.000 0.811 171 P CB 0.677 32.383 31.700 0.008 0.000 1.035 172 P HA 0.144 nan 4.420 nan 0.000 0.275 172 P C -0.401 176.871 177.300 -0.046 0.000 1.227 172 P CA -0.114 62.982 63.100 -0.007 0.000 0.781 172 P CB 0.341 32.036 31.700 -0.008 0.000 0.906 173 A N 4.663 127.412 122.820 -0.119 0.000 2.477 173 A HA 0.185 4.505 4.320 0.000 0.000 0.246 173 A C 0.443 177.855 177.584 -0.286 0.000 1.078 173 A CA -0.336 51.559 52.037 -0.235 0.000 0.770 173 A CB -0.174 18.492 19.000 -0.557 0.000 1.011 173 A HN 0.452 nan 8.150 nan 0.000 0.494 174 R N 2.073 122.436 120.500 -0.229 0.000 2.198 174 R HA 0.419 4.759 4.340 0.000 0.000 0.339 174 R C -1.072 175.093 176.300 -0.224 0.000 1.020 174 R CA -0.407 55.584 56.100 -0.181 0.000 0.864 174 R CB 1.122 31.353 30.300 -0.114 0.000 1.105 174 R HN 0.474 nan 8.270 nan 0.000 0.463 175 V N 5.057 124.854 119.914 -0.195 0.000 2.532 175 V HA 0.379 4.499 4.120 0.000 0.000 0.295 175 V C -0.007 176.026 176.094 -0.101 0.000 1.041 175 V CA -0.763 61.448 62.300 -0.148 0.000 0.926 175 V CB 1.848 33.621 31.823 -0.083 0.000 0.992 175 V HN 0.616 nan 8.190 nan 0.000 0.457 176 L N 5.770 126.947 121.223 -0.078 0.000 2.406 176 L HA 0.613 4.953 4.340 0.000 0.000 0.270 176 L C -0.582 176.243 176.870 -0.075 0.000 0.982 176 L CA -0.702 54.062 54.840 -0.126 0.000 0.843 176 L CB 1.800 43.776 42.059 -0.139 0.000 1.225 176 L HN 0.643 nan 8.230 nan 0.000 0.412 177 V N 1.322 121.165 119.914 -0.118 0.000 2.439 177 V HA 0.518 4.638 4.120 0.000 0.000 0.282 177 V C -0.710 175.301 176.094 -0.138 0.000 1.039 177 V CA -0.232 62.056 62.300 -0.020 0.000 0.913 177 V CB 1.200 33.032 31.823 0.016 0.000 0.983 177 V HN 0.507 nan 8.190 nan 0.000 0.460 178 F N 3.770 123.709 119.950 -0.018 0.000 2.404 178 F HA 0.807 5.334 4.527 0.000 0.000 0.354 178 F C 0.982 176.792 175.800 0.016 0.000 1.122 178 F CA 0.320 58.311 58.000 -0.014 0.000 1.080 178 F CB 1.327 40.319 39.000 -0.012 0.000 1.131 178 F HN 1.203 nan 8.300 nan 0.000 0.471 179 G N 2.297 111.191 108.800 0.155 0.000 3.405 179 G HA2 -0.026 3.934 3.960 0.000 0.000 0.676 179 G HA3 -0.026 3.934 3.960 0.000 0.000 0.676 179 G C -1.077 173.889 174.900 0.110 0.000 1.039 179 G CA -1.004 44.179 45.100 0.137 0.000 0.855 179 G HN 0.651 nan 8.290 nan 0.000 0.443 180 V N 3.862 123.846 119.914 0.118 0.000 2.219 180 V HA 0.615 4.735 4.120 0.000 0.000 0.267 180 V C 1.478 177.634 176.094 0.103 0.000 1.266 180 V CA 0.473 62.841 62.300 0.114 0.000 1.270 180 V CB 0.093 32.008 31.823 0.153 0.000 1.356 180 V HN 1.184 nan 8.190 nan 0.000 0.490 181 G N 0.903 109.758 108.800 0.092 0.000 2.666 181 G HA2 0.328 4.288 3.960 0.000 0.000 0.207 181 G HA3 0.328 4.288 3.960 0.000 0.000 0.207 181 G C 1.102 176.043 174.900 0.069 0.000 1.481 181 G CA 0.081 45.229 45.100 0.080 0.000 1.071 181 G HN 0.155 nan 8.290 nan 0.000 0.572 182 V N 0.982 120.933 119.914 0.061 0.000 2.358 182 V HA -0.087 4.033 4.120 0.000 0.000 0.246 182 V C 3.256 179.387 176.094 0.061 0.000 1.047 182 V CA 2.356 64.689 62.300 0.054 0.000 1.035 182 V CB -0.871 30.979 31.823 0.044 0.000 0.658 182 V HN 0.714 nan 8.190 nan 0.000 0.452 183 A N 0.603 123.462 122.820 0.066 0.000 1.898 183 A HA -0.036 4.284 4.320 0.000 0.000 0.216 183 A C 2.427 180.057 177.584 0.077 0.000 1.181 183 A CA 1.809 53.890 52.037 0.073 0.000 0.620 183 A CB -1.225 17.817 19.000 0.070 0.000 0.819 183 A HN 0.503 nan 8.150 nan 0.000 0.442 184 G N -0.052 108.795 108.800 0.077 0.000 2.418 184 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 184 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 184 G C 1.549 176.494 174.900 0.075 0.000 1.158 184 G CA 1.093 46.240 45.100 0.078 0.000 0.771 184 G HN 0.427 nan 8.290 nan 0.000 0.545 185 L N -0.258 121.009 121.223 0.073 0.000 2.083 185 L HA -0.094 4.246 4.340 0.000 0.000 0.209 185 L C 2.903 179.816 176.870 0.071 0.000 1.083 185 L CA 1.323 56.204 54.840 0.069 0.000 0.752 185 L CB -0.266 41.829 42.059 0.061 0.000 0.899 185 L HN 0.231 nan 8.230 nan 0.000 0.433 186 Q N -0.012 119.835 119.800 0.078 0.000 2.172 186 Q HA -0.067 4.273 4.340 0.000 0.000 0.200 186 Q C 2.178 178.242 176.000 0.107 0.000 0.964 186 Q CA 1.566 57.426 55.803 0.095 0.000 0.855 186 Q CB -0.124 28.678 28.738 0.107 0.000 0.918 186 Q HN 0.416 nan 8.270 nan 0.000 0.444 187 A N 0.109 122.984 122.820 0.091 0.000 1.902 187 A HA -0.131 4.189 4.320 0.000 0.000 0.217 187 A C 2.065 179.697 177.584 0.080 0.000 1.181 187 A CA 1.384 53.468 52.037 0.079 0.000 0.623 187 A CB -0.663 18.380 19.000 0.071 0.000 0.818 187 A HN 0.448 nan 8.150 nan 0.000 0.443 188 I N -0.219 120.395 120.570 0.074 0.000 2.142 188 I HA -0.283 3.887 4.170 0.000 0.000 0.240 188 I C 3.005 179.169 176.117 0.078 0.000 1.078 188 I CA 1.148 62.490 61.300 0.069 0.000 1.343 188 I CB -0.376 37.660 38.000 0.061 0.000 1.046 188 I HN 0.343 nan 8.210 nan 0.000 0.405 189 A N 0.216 123.083 122.820 0.079 0.000 1.908 189 A HA -0.228 4.092 4.320 0.000 0.000 0.218 189 A C 2.385 180.025 177.584 0.093 0.000 1.181 189 A CA 2.643 54.728 52.037 0.079 0.000 0.627 189 A CB -1.160 17.886 19.000 0.075 0.000 0.818 189 A HN 0.427 nan 8.150 nan 0.000 0.445 190 T N -0.003 114.615 114.554 0.108 0.000 2.812 190 T HA 0.103 4.453 4.350 0.000 0.000 0.264 190 T C 2.242 176.990 174.700 0.081 0.000 1.042 190 T CA 1.323 63.486 62.100 0.106 0.000 1.140 190 T CB -0.404 68.529 68.868 0.107 0.000 0.870 190 T HN 0.587 nan 8.240 nan 0.000 0.445 191 A N 1.588 124.478 122.820 0.118 0.000 1.902 191 A HA -0.091 4.229 4.320 0.000 0.000 0.217 191 A C 2.215 179.923 177.584 0.208 0.000 1.181 191 A CA 1.841 54.017 52.037 0.233 0.000 0.623 191 A CB -0.465 18.676 19.000 0.234 0.000 0.818 191 A HN 0.342 nan 8.150 nan 0.000 0.443 192 K N -0.232 120.246 120.400 0.129 0.000 2.148 192 K HA -0.020 4.300 4.320 0.000 0.000 0.204 192 K C 2.150 178.809 176.600 0.098 0.000 1.050 192 K CA 1.181 57.528 56.287 0.101 0.000 0.942 192 K CB -0.205 32.339 32.500 0.073 0.000 0.724 192 K HN 0.461 nan 8.250 nan 0.000 0.446 193 R N -0.263 120.294 120.500 0.094 0.000 2.073 193 R HA -0.046 4.294 4.340 0.000 0.000 0.234 193 R C 1.947 178.299 176.300 0.088 0.000 1.134 193 R CA 1.554 57.703 56.100 0.081 0.000 0.952 193 R CB -0.336 30.010 30.300 0.078 0.000 0.850 193 R HN 0.180 nan 8.270 nan 0.000 0.433 194 L N -0.548 120.738 121.223 0.105 0.000 2.622 194 L HA 0.045 4.386 4.340 0.000 0.000 0.233 194 L C 1.036 178.041 176.870 0.225 0.000 1.156 194 L CA 0.675 55.589 54.840 0.124 0.000 0.866 194 L CB 0.163 42.217 42.059 -0.009 0.000 0.980 194 L HN 0.607 nan 8.230 nan 0.000 0.448 195 G N -0.649 108.267 108.800 0.194 0.000 2.144 195 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 195 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 195 G C 0.302 175.278 174.900 0.126 0.000 0.988 195 G CA -0.123 45.064 45.100 0.145 0.000 0.659 195 G HN 0.457 nan 8.290 nan 0.000 0.522 196 A N -0.177 122.738 122.820 0.158 0.000 2.351 196 A HA 0.717 5.037 4.320 0.000 0.000 0.257 196 A C 0.721 178.306 177.584 0.001 0.000 1.087 196 A CA 0.170 52.213 52.037 0.010 0.000 0.798 196 A CB 0.941 19.900 19.000 -0.068 0.000 1.033 196 A HN 1.170 nan 8.150 nan 0.000 0.488 197 V N 2.383 122.270 119.914 -0.045 0.000 2.488 197 V HA 0.291 4.411 4.120 0.000 0.000 0.277 197 V C -0.055 176.011 176.094 -0.048 0.000 1.046 197 V CA -0.096 62.184 62.300 -0.034 0.000 0.986 197 V CB 0.895 32.694 31.823 -0.041 0.000 0.989 197 V HN 0.545 nan 8.190 nan 0.000 0.475 198 V N 6.575 126.474 119.914 -0.025 0.000 2.409 198 V HA 0.498 4.618 4.120 0.000 0.000 0.291 198 V C -0.016 176.051 176.094 -0.045 0.000 1.020 198 V CA -0.549 61.733 62.300 -0.029 0.000 0.848 198 V CB 1.477 33.304 31.823 0.007 0.000 0.990 198 V HN 0.784 nan 8.190 nan 0.000 0.430 199 M N 3.657 123.205 119.600 -0.086 0.000 2.528 199 M HA 0.895 5.375 4.480 0.000 0.000 0.318 199 M C -0.067 176.125 176.300 -0.181 0.000 1.195 199 M CA -0.102 55.120 55.300 -0.131 0.000 1.000 199 M CB 1.910 34.409 32.600 -0.169 0.000 1.615 199 M HN 0.875 nan 8.290 nan 0.000 0.469 200 A N 0.437 123.106 122.820 -0.251 0.000 2.609 200 A HA 0.861 5.181 4.320 0.000 0.000 0.291 200 A C -1.084 176.116 177.584 -0.640 0.000 1.096 200 A CA -0.563 51.279 52.037 -0.325 0.000 0.684 200 A CB 1.738 20.671 19.000 -0.112 0.000 1.282 200 A HN 0.664 nan 8.150 nan 0.000 0.412 201 T N -0.264 113.922 114.554 -0.613 0.000 2.853 201 T HA 0.646 4.996 4.350 0.000 0.000 0.311 201 T C -2.386 172.179 174.700 -0.226 0.000 1.307 201 T CA -0.276 61.361 62.100 -0.771 0.000 1.019 201 T CB 1.803 70.313 68.868 -0.597 0.000 1.264 201 T HN 0.933 nan 8.240 nan 0.000 0.497 202 D N 0.563 120.985 120.400 0.036 0.000 2.683 202 D HA 0.194 4.834 4.640 0.000 0.000 0.246 202 D C 1.195 177.689 176.300 0.323 0.000 1.238 202 D CA -0.122 54.029 54.000 0.250 0.000 0.759 202 D CB 1.900 42.892 40.800 0.321 0.000 1.349 202 D HN 0.463 nan 8.370 nan 0.000 0.426 203 V N 0.635 120.679 119.914 0.216 0.000 2.591 203 V HA 0.251 4.371 4.120 0.000 0.000 0.249 203 V C 0.987 177.127 176.094 0.077 0.000 1.053 203 V CA 0.690 63.065 62.300 0.125 0.000 1.068 203 V CB -0.389 31.422 31.823 -0.020 0.000 0.689 203 V HN 0.313 nan 8.190 nan 0.000 0.462 204 R N 0.584 121.133 120.500 0.081 0.000 2.389 204 R HA 0.546 4.886 4.340 0.000 0.000 0.295 204 R C 1.416 177.719 176.300 0.005 0.000 1.075 204 R CA 0.372 56.489 56.100 0.027 0.000 1.005 204 R CB 1.214 31.529 30.300 0.025 0.000 0.987 204 R HN 0.440 nan 8.270 nan 0.000 0.452 205 A N 3.094 125.892 122.820 -0.036 0.000 2.015 205 A HA -0.128 4.192 4.320 0.000 0.000 0.219 205 A C 2.053 179.555 177.584 -0.137 0.000 1.163 205 A CA 1.643 53.627 52.037 -0.089 0.000 0.646 205 A CB -0.306 18.655 19.000 -0.064 0.000 0.806 205 A HN 0.827 nan 8.150 nan 0.000 0.448 206 A N -0.080 122.687 122.820 -0.089 0.000 2.067 206 A HA -0.041 4.279 4.320 0.000 0.000 0.219 206 A C 2.286 179.810 177.584 -0.101 0.000 1.158 206 A CA 2.095 54.081 52.037 -0.084 0.000 0.661 206 A CB -1.155 17.817 19.000 -0.046 0.000 0.801 206 A HN 0.721 nan 8.150 nan 0.000 0.452 207 T N -2.051 112.441 114.554 -0.104 0.000 2.995 207 T HA -0.083 4.267 4.350 0.000 0.000 0.269 207 T C 1.755 176.337 174.700 -0.197 0.000 1.091 207 T CA 1.391 63.452 62.100 -0.067 0.000 1.128 207 T CB -0.213 68.697 68.868 0.069 0.000 0.891 207 T HN 0.527 nan 8.240 nan 0.000 0.492 208 K N 1.370 121.448 120.400 -0.536 0.000 2.063 208 K HA -0.165 4.155 4.320 0.000 0.000 0.208 208 K C 2.428 178.865 176.600 -0.272 0.000 1.048 208 K CA 1.671 57.501 56.287 -0.761 0.000 0.928 208 K CB -0.197 31.756 32.500 -0.912 0.000 0.713 208 K HN 0.545 nan 8.250 nan 0.000 0.442 209 E N 0.139 120.229 120.200 -0.184 0.000 2.110 209 E HA -0.220 4.130 4.350 0.000 0.000 0.193 209 E C 2.015 178.588 176.600 -0.044 0.000 0.988 209 E CA 1.287 57.634 56.400 -0.090 0.000 0.804 209 E CB 0.135 29.791 29.700 -0.073 0.000 0.745 209 E HN 0.424 nan 8.360 nan 0.000 0.458 210 Q N -0.256 119.522 119.800 -0.036 0.000 2.079 210 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 210 Q C 2.335 178.355 176.000 0.033 0.000 0.974 210 Q CA 1.381 57.187 55.803 0.004 0.000 0.840 210 Q CB 0.126 28.872 28.738 0.015 0.000 0.898 210 Q HN 0.204 nan 8.270 nan 0.000 0.430 211 V N 1.442 121.391 119.914 0.059 0.000 2.343 211 V HA -0.264 3.856 4.120 0.000 0.000 0.247 211 V C 1.905 178.045 176.094 0.076 0.000 1.051 211 V CA 1.979 64.344 62.300 0.109 0.000 1.036 211 V CB -0.442 31.532 31.823 0.252 0.000 0.654 211 V HN 0.357 nan 8.190 nan 0.000 0.451 212 E N 0.501 120.732 120.200 0.052 0.000 2.106 212 E HA -0.171 4.179 4.350 0.000 0.000 0.192 212 E C 2.321 178.936 176.600 0.025 0.000 0.984 212 E CA 1.477 57.899 56.400 0.036 0.000 0.806 212 E CB -0.235 29.474 29.700 0.015 0.000 0.750 212 E HN 0.737 nan 8.360 nan 0.000 0.458 213 S N 0.620 116.331 115.700 0.018 0.000 2.447 213 S HA -0.073 4.397 4.470 0.000 0.000 0.233 213 S C 1.773 176.387 174.600 0.024 0.000 1.006 213 S CA 0.633 58.843 58.200 0.017 0.000 0.957 213 S CB -0.186 63.020 63.200 0.010 0.000 0.773 213 S HN 0.172 nan 8.310 nan 0.000 0.507 214 L N 0.936 122.179 121.223 0.033 0.000 2.611 214 L HA 0.363 4.703 4.340 0.000 0.000 0.229 214 L C 1.768 178.661 176.870 0.039 0.000 1.137 214 L CA 0.314 55.177 54.840 0.038 0.000 0.901 214 L CB -0.373 41.713 42.059 0.046 0.000 1.098 214 L HN 0.574 nan 8.230 nan 0.000 0.456 215 G N -0.177 108.645 108.800 0.035 0.000 2.143 215 G HA2 -0.227 3.733 3.960 0.000 0.000 0.249 215 G HA3 -0.227 3.733 3.960 0.000 0.000 0.249 215 G C 0.537 175.458 174.900 0.035 0.000 0.981 215 G CA -0.096 45.024 45.100 0.033 0.000 0.665 215 G HN 0.510 nan 8.290 nan 0.000 0.528 216 G N -0.825 108.001 108.800 0.043 0.000 2.528 216 G HA2 0.546 4.507 3.960 0.000 0.000 0.289 216 G HA3 0.546 4.507 3.960 0.000 0.000 0.289 216 G C -0.318 174.614 174.900 0.053 0.000 1.192 216 G CA -0.242 44.883 45.100 0.043 0.000 0.921 216 G HN 0.298 nan 8.290 nan 0.000 0.512 217 K N 0.411 120.836 120.400 0.041 0.000 2.413 217 K HA 0.309 4.629 4.320 0.000 0.000 0.257 217 K C -1.744 174.894 176.600 0.063 0.000 0.946 217 K CA -0.736 55.582 56.287 0.052 0.000 0.823 217 K CB 1.638 34.146 32.500 0.013 0.000 1.109 217 K HN 0.311 nan 8.250 nan 0.000 0.427 218 F N 4.726 124.657 119.950 -0.032 0.000 2.410 218 F HA 0.363 4.890 4.527 0.000 0.000 0.348 218 F C 0.341 176.116 175.800 -0.043 0.000 1.106 218 F CA -0.571 57.406 58.000 -0.038 0.000 1.163 218 F CB 0.609 39.597 39.000 -0.020 0.000 1.129 218 F HN 0.394 nan 8.300 nan 0.000 0.516 219 I N 6.005 126.276 120.570 -0.498 0.000 2.269 219 I HA 0.105 4.275 4.170 0.000 0.000 0.293 219 I C 0.092 176.084 176.117 -0.208 0.000 1.106 219 I CA -0.120 60.998 61.300 -0.302 0.000 1.248 219 I CB 0.190 37.982 38.000 -0.347 0.000 1.444 219 I HN 0.545 nan 8.210 nan 0.000 0.497 220 T N 5.090 119.708 114.554 0.106 0.000 2.918 220 T HA 0.116 4.466 4.350 0.000 0.000 0.302 220 T C 0.723 175.470 174.700 0.078 0.000 1.045 220 T CA -0.283 61.946 62.100 0.216 0.000 1.114 220 T CB 2.530 71.515 68.868 0.195 0.000 0.965 220 T HN 0.473 nan 8.240 nan 0.000 0.540 221 V N 0.410 120.388 119.914 0.107 0.000 3.102 221 V HA 0.366 4.486 4.120 0.000 0.000 0.225 221 V C -0.813 175.313 176.094 0.054 0.000 1.301 221 V CA 0.373 62.678 62.300 0.009 0.000 1.308 221 V CB 0.921 32.670 31.823 -0.123 0.000 1.129 221 V HN 0.900 nan 8.190 nan 0.000 0.502 222 D N -0.415 120.092 120.400 0.179 0.000 2.312 222 D HA 0.209 4.849 4.640 0.000 0.000 0.229 222 D C 0.120 176.535 176.300 0.192 0.000 1.337 222 D CA -0.155 53.958 54.000 0.188 0.000 0.964 222 D CB 0.717 41.669 40.800 0.252 0.000 1.456 222 D HN 0.215 nan 8.370 nan 0.000 0.547 223 D N 1.870 122.342 120.400 0.119 0.000 2.218 223 D HA -0.137 4.503 4.640 0.000 0.000 0.204 223 D C 1.349 177.684 176.300 0.058 0.000 0.976 223 D CA 0.799 54.848 54.000 0.082 0.000 0.853 223 D CB 0.591 41.421 40.800 0.050 0.000 0.939 223 D HN 0.549 nan 8.370 nan 0.000 0.481 224 E N 0.980 121.217 120.200 0.061 0.000 2.015 224 E HA -0.102 4.248 4.350 0.000 0.000 0.191 224 E C 2.182 178.797 176.600 0.026 0.000 0.991 224 E CA 0.745 57.168 56.400 0.038 0.000 0.802 224 E CB -0.292 29.433 29.700 0.041 0.000 0.759 224 E HN 0.185 nan 8.360 nan 0.000 0.447 225 A N 1.117 123.966 122.820 0.048 0.000 1.969 225 A HA -0.104 4.216 4.320 0.000 0.000 0.218 225 A C 2.243 179.773 177.584 -0.090 0.000 1.169 225 A CA 1.252 53.278 52.037 -0.019 0.000 0.635 225 A CB -0.488 18.517 19.000 0.008 0.000 0.810 225 A HN 0.157 nan 8.150 nan 0.000 0.445 226 M N -1.235 118.354 119.600 -0.019 0.000 2.374 226 M HA -0.127 4.353 4.480 0.000 0.000 0.264 226 M C 2.098 178.377 176.300 -0.035 0.000 1.067 226 M CA 1.592 56.877 55.300 -0.024 0.000 1.103 226 M CB -0.200 32.450 32.600 0.083 0.000 1.402 226 M HN 0.346 nan 8.290 nan 0.000 0.444 227 K N 0.339 120.722 120.400 -0.027 0.000 2.097 227 K HA -0.060 4.260 4.320 0.000 0.000 0.205 227 K C 1.443 178.014 176.600 -0.048 0.000 1.050 227 K CA 1.406 57.673 56.287 -0.033 0.000 0.938 227 K CB -0.033 32.454 32.500 -0.022 0.000 0.718 227 K HN 0.215 nan 8.250 nan 0.000 0.442 228 T N -0.421 114.099 114.554 -0.058 0.000 3.129 228 T HA 0.185 4.535 4.350 0.000 0.000 0.251 228 T C 1.456 176.102 174.700 -0.090 0.000 1.117 228 T CA 0.464 62.524 62.100 -0.067 0.000 1.034 228 T CB 0.321 69.154 68.868 -0.060 0.000 0.968 228 T HN 0.223 nan 8.240 nan 0.000 0.526 229 A N 1.278 124.035 122.820 -0.105 0.000 2.167 229 A HA 0.133 4.453 4.320 0.000 0.000 0.214 229 A C 0.977 178.496 177.584 -0.109 0.000 1.151 229 A CA 0.248 52.211 52.037 -0.124 0.000 0.735 229 A CB -0.161 18.746 19.000 -0.156 0.000 0.802 229 A HN 0.526 nan 8.150 nan 0.000 0.467 230 E N 0.960 121.097 120.200 -0.105 0.000 2.227 230 E HA 0.360 4.711 4.350 0.000 0.000 0.282 230 E C 0.318 176.807 176.600 -0.186 0.000 1.015 230 E CA -0.130 56.193 56.400 -0.129 0.000 0.823 230 E CB 0.831 30.477 29.700 -0.090 0.000 1.081 230 E HN 0.439 nan 8.360 nan 0.000 0.396 231 T N 0.796 115.154 114.554 -0.326 0.000 2.814 231 T HA 0.406 4.756 4.350 0.000 0.000 0.284 231 T C 1.264 175.784 174.700 -0.300 0.000 0.998 231 T CA -0.078 61.782 62.100 -0.400 0.000 0.935 231 T CB 1.226 69.613 68.868 -0.802 0.000 1.167 231 T HN 0.464 nan 8.240 nan 0.000 0.545 232 A N 0.225 122.908 122.820 -0.228 0.000 1.902 232 A HA 0.186 4.506 4.320 0.000 0.000 0.217 232 A C 2.370 179.909 177.584 -0.075 0.000 1.181 232 A CA 1.568 53.538 52.037 -0.113 0.000 0.623 232 A CB -1.617 17.348 19.000 -0.057 0.000 0.818 232 A HN 1.093 nan 8.150 nan 0.000 0.443 233 G N -1.712 107.046 108.800 -0.070 0.000 2.848 233 G HA2 0.352 4.312 3.960 0.000 0.000 0.208 233 G HA3 0.352 4.312 3.960 0.000 0.000 0.208 233 G C 1.073 176.061 174.900 0.145 0.000 1.152 233 G CA 0.561 45.742 45.100 0.136 0.000 0.789 233 G HN 1.701 nan 8.290 nan 0.000 0.531 234 G N -1.014 107.756 108.800 -0.051 0.000 2.204 234 G HA2 -0.154 3.806 3.960 0.000 0.000 0.244 234 G HA3 -0.154 3.806 3.960 0.000 0.000 0.244 234 G C -0.026 174.926 174.900 0.086 0.000 1.062 234 G CA 0.395 45.495 45.100 0.001 0.000 0.798 234 G HN 1.256 nan 8.290 nan 0.000 0.496 235 Y N -2.822 117.481 120.300 0.004 0.000 2.669 235 Y HA 0.878 5.428 4.550 0.000 0.000 0.335 235 Y C 0.347 176.249 175.900 0.004 0.000 1.116 235 Y CA -1.492 56.613 58.100 0.009 0.000 1.081 235 Y CB 0.465 38.932 38.460 0.011 0.000 1.297 235 Y HN 0.802 nan 8.280 nan 0.000 0.484 236 A N 1.535 124.471 122.820 0.193 0.000 2.313 236 A HA 0.595 4.915 4.320 0.000 0.000 0.261 236 A C -0.305 177.329 177.584 0.083 0.000 1.090 236 A CA -0.450 51.635 52.037 0.080 0.000 0.807 236 A CB 0.258 19.314 19.000 0.093 0.000 1.055 236 A HN 0.854 nan 8.150 nan 0.000 0.492 237 K N 0.277 120.678 120.400 0.002 0.000 2.331 237 K HA 0.523 4.843 4.320 0.000 0.000 0.238 237 K C -0.958 175.641 176.600 -0.001 0.000 1.058 237 K CA -0.880 55.411 56.287 0.007 0.000 0.871 237 K CB 0.886 33.359 32.500 -0.045 0.000 1.292 237 K HN 0.460 nan 8.250 nan 0.000 0.470 238 E N 1.459 121.663 120.200 0.007 0.000 2.328 238 E HA 0.008 4.358 4.350 0.000 0.000 0.265 238 E C 0.392 176.978 176.600 -0.023 0.000 1.057 238 E CA 0.110 56.514 56.400 0.008 0.000 0.916 238 E CB 0.534 30.245 29.700 0.018 0.000 0.993 238 E HN 0.520 nan 8.360 nan 0.000 0.446 239 M N 1.289 120.873 119.600 -0.028 0.000 2.541 239 M HA 0.089 4.569 4.480 0.000 0.000 0.252 239 M C 1.003 177.324 176.300 0.034 0.000 1.125 239 M CA 0.414 55.668 55.300 -0.077 0.000 1.091 239 M CB -0.776 31.720 32.600 -0.175 0.000 1.420 239 M HN 0.673 nan 8.290 nan 0.000 0.486 240 G N 1.207 110.042 108.800 0.057 0.000 2.782 240 G HA2 -0.258 3.702 3.960 0.000 0.000 0.228 240 G HA3 -0.258 3.702 3.960 0.000 0.000 0.228 240 G C 0.241 175.203 174.900 0.103 0.000 1.372 240 G CA 0.173 45.315 45.100 0.070 0.000 0.862 240 G HN 0.341 nan 8.290 nan 0.000 0.547 241 E N -0.626 119.621 120.200 0.078 0.000 2.158 241 E HA 0.048 4.398 4.350 0.000 0.000 0.191 241 E C 2.196 178.843 176.600 0.078 0.000 0.982 241 E CA 1.869 58.310 56.400 0.069 0.000 0.823 241 E CB -0.064 29.662 29.700 0.043 0.000 0.766 241 E HN 0.523 nan 8.360 nan 0.000 0.468 242 E N -0.842 119.412 120.200 0.090 0.000 2.152 242 E HA -0.079 4.271 4.350 0.000 0.000 0.192 242 E C 1.541 178.206 176.600 0.108 0.000 0.983 242 E CA 0.752 57.200 56.400 0.081 0.000 0.818 242 E CB -0.374 29.371 29.700 0.076 0.000 0.758 242 E HN 0.356 nan 8.360 nan 0.000 0.467 243 F N 1.052 121.012 119.950 0.017 0.000 2.146 243 F HA -0.045 4.482 4.527 0.000 0.000 0.298 243 F C 2.323 178.138 175.800 0.024 0.000 1.096 243 F CA 1.694 59.707 58.000 0.022 0.000 1.275 243 F CB -0.145 38.871 39.000 0.027 0.000 1.008 243 F HN -0.067 nan 8.300 nan 0.000 0.480 244 R N 0.790 121.357 120.500 0.112 0.000 2.103 244 R HA -0.215 4.125 4.340 0.000 0.000 0.242 244 R C 2.066 178.323 176.300 -0.073 0.000 1.142 244 R CA 2.115 58.227 56.100 0.021 0.000 0.960 244 R CB -0.334 30.010 30.300 0.074 0.000 0.858 244 R HN 0.254 nan 8.270 nan 0.000 0.439 245 K N 0.298 120.665 120.400 -0.055 0.000 2.057 245 K HA -0.097 4.223 4.320 0.000 0.000 0.206 245 K C 2.170 178.706 176.600 -0.106 0.000 1.050 245 K CA 1.823 58.073 56.287 -0.061 0.000 0.935 245 K CB 0.005 32.486 32.500 -0.031 0.000 0.715 245 K HN 0.209 nan 8.250 nan 0.000 0.439 246 K N 0.823 121.126 120.400 -0.163 0.000 2.097 246 K HA -0.192 4.128 4.320 0.000 0.000 0.205 246 K C 2.309 178.741 176.600 -0.280 0.000 1.050 246 K CA 1.234 57.396 56.287 -0.208 0.000 0.938 246 K CB 0.003 32.364 32.500 -0.232 0.000 0.718 246 K HN 0.194 nan 8.250 nan 0.000 0.442 247 Q N 0.614 120.165 119.800 -0.414 0.000 2.046 247 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 247 Q C 2.094 178.011 176.000 -0.138 0.000 0.975 247 Q CA 1.423 57.020 55.803 -0.342 0.000 0.836 247 Q CB -0.090 28.424 28.738 -0.374 0.000 0.896 247 Q HN 0.327 nan 8.270 nan 0.000 0.428 248 A N 0.823 123.587 122.820 -0.095 0.000 1.908 248 A HA -0.256 4.064 4.320 0.000 0.000 0.218 248 A C 1.873 179.434 177.584 -0.039 0.000 1.181 248 A CA 1.772 53.787 52.037 -0.037 0.000 0.627 248 A CB -0.672 18.306 19.000 -0.037 0.000 0.818 248 A HN 0.607 nan 8.150 nan 0.000 0.445 249 E N -0.403 119.760 120.200 -0.061 0.000 2.106 249 E HA -0.061 4.289 4.350 0.000 0.000 0.192 249 E C 2.135 178.704 176.600 -0.052 0.000 0.984 249 E CA 0.879 57.249 56.400 -0.051 0.000 0.806 249 E CB -0.222 29.445 29.700 -0.054 0.000 0.750 249 E HN 0.551 nan 8.360 nan 0.000 0.458 250 A N 0.362 123.139 122.820 -0.072 0.000 1.898 250 A HA -0.117 4.203 4.320 0.000 0.000 0.216 250 A C 2.386 179.928 177.584 -0.070 0.000 1.181 250 A CA 1.223 53.216 52.037 -0.073 0.000 0.620 250 A CB -0.648 18.296 19.000 -0.094 0.000 0.819 250 A HN 0.218 nan 8.150 nan 0.000 0.442 251 V N -0.312 119.567 119.914 -0.057 0.000 2.343 251 V HA -0.246 3.874 4.120 0.000 0.000 0.247 251 V C 2.507 178.601 176.094 -0.000 0.000 1.051 251 V CA 2.013 64.297 62.300 -0.027 0.000 1.036 251 V CB -0.710 31.172 31.823 0.099 0.000 0.654 251 V HN 0.589 nan 8.190 nan 0.000 0.451 252 L N 0.109 121.332 121.223 0.001 0.000 2.081 252 L HA -0.226 4.115 4.340 0.000 0.000 0.212 252 L C 2.410 179.272 176.870 -0.014 0.000 1.080 252 L CA 2.004 56.843 54.840 -0.001 0.000 0.754 252 L CB -0.602 41.449 42.059 -0.014 0.000 0.893 252 L HN 0.252 nan 8.230 nan 0.000 0.433 253 K N -0.923 119.461 120.400 -0.026 0.000 2.152 253 K HA -0.168 4.153 4.320 0.000 0.000 0.206 253 K C 1.927 178.507 176.600 -0.033 0.000 1.048 253 K CA 1.497 57.766 56.287 -0.030 0.000 0.933 253 K CB -0.069 32.410 32.500 -0.034 0.000 0.721 253 K HN 0.356 nan 8.250 nan 0.000 0.447 254 E N 0.264 120.438 120.200 -0.043 0.000 2.216 254 E HA -0.043 4.307 4.350 0.000 0.000 0.192 254 E C 1.929 178.509 176.600 -0.034 0.000 0.973 254 E CA 0.271 56.640 56.400 -0.052 0.000 0.851 254 E CB -0.011 29.636 29.700 -0.089 0.000 0.804 254 E HN 0.103 nan 8.360 nan 0.000 0.477 255 L N 1.660 122.881 121.223 -0.005 0.000 2.079 255 L HA -0.151 4.189 4.340 0.000 0.000 0.210 255 L C 2.413 179.288 176.870 0.007 0.000 1.081 255 L CA 1.323 56.183 54.840 0.033 0.000 0.752 255 L CB -0.566 41.547 42.059 0.089 0.000 0.896 255 L HN 0.037 nan 8.230 nan 0.000 0.433 256 V N -3.242 116.669 119.914 -0.005 0.000 2.490 256 V HA -0.219 3.901 4.120 0.000 0.000 0.250 256 V C 2.185 178.272 176.094 -0.012 0.000 1.061 256 V CA 1.858 64.152 62.300 -0.009 0.000 1.064 256 V CB -1.037 30.778 31.823 -0.012 0.000 0.670 256 V HN 0.487 nan 8.190 nan 0.000 0.461 257 K N 0.363 120.751 120.400 -0.019 0.000 2.400 257 K HA 0.148 4.468 4.320 0.000 0.000 0.194 257 K C 0.695 177.273 176.600 -0.038 0.000 1.033 257 K CA 0.365 56.637 56.287 -0.024 0.000 1.021 257 K CB -0.014 32.469 32.500 -0.029 0.000 0.808 257 K HN 0.489 nan 8.250 nan 0.000 0.505 258 T N 1.836 116.365 114.554 -0.043 0.000 2.884 258 T HA 0.039 4.389 4.350 0.000 0.000 0.298 258 T C 0.470 175.108 174.700 -0.102 0.000 0.998 258 T CA -0.168 61.889 62.100 -0.072 0.000 1.124 258 T CB 1.151 69.994 68.868 -0.042 0.000 0.931 258 T HN 0.057 nan 8.240 nan 0.000 0.531 259 D N 1.053 121.333 120.400 -0.200 0.000 2.369 259 D HA 0.108 4.748 4.640 0.000 0.000 0.231 259 D C 0.429 176.432 176.300 -0.495 0.000 0.967 259 D CA 0.659 54.440 54.000 -0.366 0.000 0.905 259 D CB 0.481 40.960 40.800 -0.536 0.000 1.044 259 D HN 0.316 nan 8.370 nan 0.000 0.487 260 I N 1.300 121.624 120.570 -0.410 0.000 2.389 260 I HA 0.433 4.603 4.170 0.000 0.000 0.288 260 I C -0.296 175.768 176.117 -0.089 0.000 0.999 260 I CA -1.126 60.022 61.300 -0.253 0.000 1.129 260 I CB 1.244 39.128 38.000 -0.194 0.000 1.288 260 I HN -0.231 nan 8.210 nan 0.000 0.444 261 A N 8.045 130.855 122.820 -0.018 0.000 2.256 261 A HA 0.760 5.080 4.320 0.000 0.000 0.317 261 A C -0.336 177.305 177.584 0.095 0.000 1.318 261 A CA -0.419 51.671 52.037 0.089 0.000 0.894 261 A CB 0.300 19.360 19.000 0.100 0.000 1.165 261 A HN 0.650 nan 8.150 nan 0.000 0.525 262 I N 3.491 124.145 120.570 0.141 0.000 2.330 262 I HA 0.238 4.408 4.170 0.000 0.000 0.286 262 I C 0.478 176.702 176.117 0.179 0.000 1.025 262 I CA -0.211 61.160 61.300 0.119 0.000 1.197 262 I CB 1.644 39.699 38.000 0.092 0.000 1.358 262 I HN 0.676 nan 8.210 nan 0.000 0.467 263 T N 0.722 115.346 114.554 0.117 0.000 2.744 263 T HA 0.317 4.667 4.350 0.000 0.000 0.291 263 T C 0.648 175.399 174.700 0.084 0.000 0.957 263 T CA -0.470 61.696 62.100 0.109 0.000 1.002 263 T CB 1.307 70.148 68.868 -0.046 0.000 0.919 263 T HN 0.688 nan 8.240 nan 0.000 0.468 264 T N -0.353 114.268 114.554 0.111 0.000 3.170 264 T HA 0.520 4.870 4.350 0.000 0.000 0.288 264 T C 0.689 175.439 174.700 0.083 0.000 0.992 264 T CA -0.102 62.049 62.100 0.086 0.000 0.909 264 T CB -0.093 68.828 68.868 0.088 0.000 1.133 264 T HN 0.955 nan 8.240 nan 0.000 0.530 265 A N 1.665 124.539 122.820 0.091 0.000 2.409 265 A HA 0.684 5.004 4.320 0.000 0.000 0.262 265 A C -0.614 177.010 177.584 0.066 0.000 1.113 265 A CA -0.244 51.849 52.037 0.092 0.000 0.790 265 A CB 0.088 19.157 19.000 0.114 0.000 1.046 265 A HN 0.469 nan 8.150 nan 0.000 0.496 266 L N 2.395 123.658 121.223 0.066 0.000 2.422 266 L HA 0.559 4.899 4.340 0.000 0.000 0.264 266 L C -0.614 176.290 176.870 0.056 0.000 0.984 266 L CA 0.039 54.907 54.840 0.047 0.000 0.819 266 L CB 2.044 44.122 42.059 0.031 0.000 1.330 266 L HN 0.638 nan 8.230 nan 0.000 0.410 267 I N 4.490 125.086 120.570 0.045 0.000 2.464 267 I HA 0.306 4.476 4.170 0.000 0.000 0.277 267 I C -2.137 173.988 176.117 0.014 0.000 1.040 267 I CA -1.705 59.632 61.300 0.063 0.000 1.153 267 I CB 1.536 39.579 38.000 0.071 0.000 1.274 267 I HN 0.353 nan 8.210 nan 0.000 0.469 268 P HA -0.001 nan 4.420 nan 0.000 0.258 268 P C 0.999 178.255 177.300 -0.073 0.000 1.172 268 P CA 1.089 64.097 63.100 -0.153 0.000 0.762 268 P CB 0.572 32.000 31.700 -0.453 0.000 0.764 269 G N 2.884 111.654 108.800 -0.049 0.000 2.812 269 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 269 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 269 G C 0.170 175.070 174.900 0.000 0.000 1.275 269 G CA -0.231 44.858 45.100 -0.018 0.000 0.769 269 G HN 0.502 nan 8.290 nan 0.000 0.527 270 K N 2.445 122.852 120.400 0.012 0.000 2.180 270 K HA 0.455 4.776 4.320 0.000 0.000 0.251 270 K C -1.931 174.678 176.600 0.015 0.000 1.014 270 K CA -1.327 54.972 56.287 0.019 0.000 0.913 270 K CB 0.266 32.786 32.500 0.032 0.000 1.008 270 K HN 0.389 nan 8.250 nan 0.000 0.490 271 P HA 0.097 nan 4.420 nan 0.000 0.274 271 P C -0.838 176.473 177.300 0.018 0.000 1.237 271 P CA -0.390 62.718 63.100 0.013 0.000 0.793 271 P CB 0.462 32.169 31.700 0.011 0.000 0.977 272 A N 3.473 126.301 122.820 0.014 0.000 2.477 272 A HA 0.359 4.679 4.320 0.000 0.000 0.246 272 A C -1.859 175.736 177.584 0.018 0.000 1.078 272 A CA -1.033 51.015 52.037 0.018 0.000 0.770 272 A CB -1.169 17.838 19.000 0.012 0.000 1.011 272 A HN 0.429 nan 8.150 nan 0.000 0.494 273 P HA 0.183 nan 4.420 nan 0.000 0.276 273 P C -0.502 176.805 177.300 0.011 0.000 1.235 273 P CA -0.125 62.995 63.100 0.033 0.000 0.772 273 P CB 0.901 32.637 31.700 0.060 0.000 0.871 274 V N 5.656 125.570 119.914 0.000 0.000 2.381 274 V HA -0.005 4.115 4.120 0.000 0.000 0.257 274 V C 1.752 177.819 176.094 -0.045 0.000 1.057 274 V CA 0.456 62.738 62.300 -0.030 0.000 1.013 274 V CB -0.387 31.420 31.823 -0.025 0.000 1.069 274 V HN 0.486 nan 8.190 nan 0.000 0.484 275 L N 5.192 126.353 121.223 -0.103 0.000 2.408 275 L HA 0.383 4.723 4.340 0.000 0.000 0.215 275 L C 0.442 177.143 176.870 -0.281 0.000 1.081 275 L CA 0.699 55.447 54.840 -0.154 0.000 0.840 275 L CB 0.192 42.134 42.059 -0.196 0.000 1.002 275 L HN 0.436 nan 8.230 nan 0.000 0.468 276 I N 0.648 121.037 120.570 -0.303 0.000 2.439 276 I HA 0.185 4.355 4.170 0.000 0.000 0.283 276 I C 0.314 176.340 176.117 -0.151 0.000 1.023 276 I CA -0.421 60.719 61.300 -0.266 0.000 1.100 276 I CB 1.767 39.554 38.000 -0.355 0.000 1.238 276 I HN 0.010 nan 8.210 nan 0.000 0.445 277 T N 0.087 114.576 114.554 -0.108 0.000 2.816 277 T HA 0.165 4.515 4.350 0.000 0.000 0.282 277 T C 1.002 175.654 174.700 -0.079 0.000 0.993 277 T CA -0.437 61.616 62.100 -0.077 0.000 0.994 277 T CB 1.742 70.573 68.868 -0.061 0.000 1.025 277 T HN 0.713 nan 8.240 nan 0.000 0.529 278 E N -0.060 120.102 120.200 -0.063 0.000 2.153 278 E HA -0.209 4.141 4.350 0.000 0.000 0.194 278 E C 1.971 178.478 176.600 -0.155 0.000 0.988 278 E CA 1.274 57.629 56.400 -0.075 0.000 0.811 278 E CB -0.061 29.626 29.700 -0.021 0.000 0.746 278 E HN 0.857 nan 8.360 nan 0.000 0.466 279 E N -0.305 119.824 120.200 -0.117 0.000 2.204 279 E HA -0.160 4.190 4.350 0.000 0.000 0.194 279 E C 1.968 178.498 176.600 -0.117 0.000 0.989 279 E CA 0.798 57.124 56.400 -0.123 0.000 0.824 279 E CB 0.055 29.708 29.700 -0.078 0.000 0.756 279 E HN 0.358 nan 8.360 nan 0.000 0.477 280 M N 0.088 119.629 119.600 -0.098 0.000 2.200 280 M HA -0.113 4.367 4.480 0.000 0.000 0.265 280 M C 2.349 178.597 176.300 -0.086 0.000 1.066 280 M CA 1.019 56.270 55.300 -0.081 0.000 1.127 280 M CB 0.144 32.700 32.600 -0.073 0.000 1.379 280 M HN 0.182 nan 8.290 nan 0.000 0.420 281 V N -2.273 117.577 119.914 -0.106 0.000 2.871 281 V HA -0.112 4.008 4.120 0.000 0.000 0.256 281 V C 2.157 178.186 176.094 -0.109 0.000 1.082 281 V CA 1.795 64.046 62.300 -0.083 0.000 1.105 281 V CB -1.844 29.954 31.823 -0.041 0.000 0.713 281 V HN 0.550 nan 8.190 nan 0.000 0.473 282 T N -1.534 112.881 114.554 -0.233 0.000 2.788 282 T HA -0.143 4.207 4.350 0.000 0.000 0.268 282 T C 1.829 176.472 174.700 -0.094 0.000 1.044 282 T CA 1.380 63.339 62.100 -0.236 0.000 1.139 282 T CB -0.501 68.173 68.868 -0.323 0.000 0.867 282 T HN 0.440 nan 8.240 nan 0.000 0.454 283 K N 0.722 121.074 120.400 -0.080 0.000 2.365 283 K HA 0.244 4.564 4.320 0.000 0.000 0.199 283 K C 1.061 177.647 176.600 -0.024 0.000 1.045 283 K CA 0.213 56.473 56.287 -0.044 0.000 0.962 283 K CB -0.376 32.099 32.500 -0.042 0.000 0.759 283 K HN 0.522 nan 8.250 nan 0.000 0.469 284 M N 1.021 120.608 119.600 -0.021 0.000 2.198 284 M HA 0.063 4.543 4.480 0.000 0.000 0.315 284 M C 0.217 176.524 176.300 0.010 0.000 1.134 284 M CA 0.169 55.466 55.300 -0.004 0.000 1.171 284 M CB 0.398 32.996 32.600 -0.003 0.000 1.413 284 M HN -0.235 nan 8.290 nan 0.000 0.467 285 K N 2.138 122.548 120.400 0.018 0.000 2.350 285 K HA 0.233 4.553 4.320 0.000 0.000 0.279 285 K C -2.295 174.334 176.600 0.048 0.000 1.027 285 K CA -1.348 54.958 56.287 0.032 0.000 0.969 285 K CB -0.055 32.468 32.500 0.040 0.000 0.954 285 K HN 0.288 nan 8.250 nan 0.000 0.474 286 P HA 0.013 nan 4.420 nan 0.000 0.271 286 P C 0.464 177.808 177.300 0.073 0.000 1.216 286 P CA 0.281 63.415 63.100 0.056 0.000 0.771 286 P CB 1.053 32.779 31.700 0.043 0.000 0.864 287 G N 1.641 110.494 108.800 0.088 0.000 2.195 287 G HA2 -0.205 3.756 3.960 0.000 0.000 0.224 287 G HA3 -0.205 3.756 3.960 0.000 0.000 0.224 287 G C 0.382 175.426 174.900 0.241 0.000 0.990 287 G CA -0.028 45.152 45.100 0.134 0.000 0.639 287 G HN 0.590 nan 8.290 nan 0.000 0.514 288 S N -0.704 115.090 115.700 0.158 0.000 2.600 288 S HA 0.602 5.072 4.470 0.000 0.000 0.265 288 S C 0.334 174.967 174.600 0.056 0.000 1.325 288 S CA 0.216 58.464 58.200 0.080 0.000 1.002 288 S CB 2.029 65.237 63.200 0.012 0.000 0.921 288 S HN 0.899 nan 8.310 nan 0.000 0.554 289 V N 1.794 121.688 119.914 -0.032 0.000 2.735 289 V HA 0.507 4.627 4.120 0.000 0.000 0.310 289 V C -0.608 175.472 176.094 -0.022 0.000 1.061 289 V CA -0.587 61.712 62.300 -0.001 0.000 0.913 289 V CB 1.633 33.471 31.823 0.024 0.000 1.005 289 V HN 0.707 nan 8.190 nan 0.000 0.428 290 I N 4.980 125.548 120.570 -0.004 0.000 2.406 290 I HA 0.464 4.634 4.170 0.000 0.000 0.290 290 I C -0.985 175.131 176.117 -0.002 0.000 0.999 290 I CA -0.577 60.716 61.300 -0.011 0.000 1.124 290 I CB 1.853 39.836 38.000 -0.030 0.000 1.289 290 I HN 0.333 nan 8.210 nan 0.000 0.441 291 I N 4.988 125.565 120.570 0.012 0.000 2.328 291 I HA 0.232 4.402 4.170 0.000 0.000 0.287 291 I C -0.263 175.861 176.117 0.013 0.000 1.012 291 I CA -0.234 61.079 61.300 0.021 0.000 1.195 291 I CB 1.001 39.029 38.000 0.046 0.000 1.350 291 I HN 0.504 nan 8.210 nan 0.000 0.464 292 D N 7.056 127.453 120.400 -0.004 0.000 2.467 292 D HA 0.260 4.900 4.640 0.000 0.000 0.220 292 D C 1.058 177.362 176.300 0.008 0.000 1.103 292 D CA -0.247 53.748 54.000 -0.010 0.000 0.886 292 D CB 1.048 41.829 40.800 -0.031 0.000 1.025 292 D HN 0.420 nan 8.370 nan 0.000 0.514 293 L N 2.023 123.262 121.223 0.025 0.000 2.291 293 L HA -0.000 4.340 4.340 0.000 0.000 0.214 293 L C 2.017 178.902 176.870 0.026 0.000 1.120 293 L CA 0.528 55.389 54.840 0.034 0.000 0.799 293 L CB -0.041 42.047 42.059 0.047 0.000 0.925 293 L HN 0.340 nan 8.230 nan 0.000 0.446 294 A N -0.720 122.111 122.820 0.018 0.000 2.278 294 A HA 0.021 4.341 4.320 0.000 0.000 0.212 294 A C 2.133 179.719 177.584 0.003 0.000 1.213 294 A CA 0.268 52.313 52.037 0.013 0.000 0.840 294 A CB -0.341 18.667 19.000 0.013 0.000 0.866 294 A HN 0.165 nan 8.150 nan 0.000 0.489 295 V N 0.314 120.227 119.914 -0.001 0.000 2.392 295 V HA -0.275 3.845 4.120 0.000 0.000 0.249 295 V C 2.070 178.160 176.094 -0.007 0.000 1.059 295 V CA 2.720 65.014 62.300 -0.010 0.000 1.051 295 V CB -0.396 31.417 31.823 -0.015 0.000 0.658 295 V HN 0.750 nan 8.190 nan 0.000 0.455 296 E N -0.038 120.160 120.200 -0.003 0.000 2.347 296 E HA 0.045 4.395 4.350 0.000 0.000 0.196 296 E C 1.482 178.081 176.600 -0.002 0.000 1.008 296 E CA 0.785 57.182 56.400 -0.005 0.000 0.852 296 E CB -0.135 29.560 29.700 -0.008 0.000 0.783 296 E HN 0.643 nan 8.360 nan 0.000 0.505 297 A N 0.066 122.887 122.820 0.002 0.000 2.708 297 A HA 0.495 4.815 4.320 0.000 0.000 0.293 297 A C 1.191 178.776 177.584 0.002 0.000 1.303 297 A CA 0.364 52.403 52.037 0.004 0.000 0.949 297 A CB -0.131 18.874 19.000 0.009 0.000 1.121 297 A HN 0.243 nan 8.150 nan 0.000 0.542 298 G N -1.288 107.511 108.800 -0.002 0.000 2.234 298 G HA2 0.232 4.192 3.960 0.000 0.000 0.235 298 G HA3 0.232 4.192 3.960 0.000 0.000 0.235 298 G C 1.346 176.240 174.900 -0.010 0.000 0.997 298 G CA 0.385 45.482 45.100 -0.005 0.000 0.623 298 G HN 2.522 nan 8.290 nan 0.000 0.514 299 G N -0.622 108.172 108.800 -0.011 0.000 2.862 299 G HA2 -0.006 3.954 3.960 0.000 0.000 0.686 299 G HA3 -0.006 3.954 3.960 0.000 0.000 0.686 299 G C 0.224 175.107 174.900 -0.028 0.000 1.134 299 G CA 0.489 45.577 45.100 -0.020 0.000 0.791 299 G HN 1.071 nan 8.290 nan 0.000 0.592 300 N N -0.511 118.164 118.700 -0.041 0.000 2.457 300 N HA 0.108 4.848 4.740 0.000 0.000 0.180 300 N C 0.950 176.395 175.510 -0.108 0.000 1.050 300 N CA 1.079 54.087 53.050 -0.069 0.000 0.906 300 N CB 0.386 38.821 38.487 -0.086 0.000 0.968 300 N HN 0.693 nan 8.380 nan 0.000 0.445 301 C N 1.306 120.551 119.300 -0.092 0.000 2.345 301 C HA 0.398 4.858 4.460 0.000 0.000 0.323 301 C C -1.482 173.476 174.990 -0.053 0.000 1.276 301 C CA -2.079 56.885 59.018 -0.089 0.000 1.543 301 C CB 1.189 28.872 27.740 -0.094 0.000 2.211 301 C HN 0.252 nan 8.230 nan 0.000 0.493 302 P HA -0.004 nan 4.420 nan 0.000 0.236 302 P C 1.182 178.471 177.300 -0.018 0.000 1.177 302 P CA 1.018 64.102 63.100 -0.026 0.000 0.773 302 P CB 0.112 31.799 31.700 -0.022 0.000 0.878 303 L N -0.084 121.129 121.223 -0.016 0.000 2.395 303 L HA 0.010 4.350 4.340 0.000 0.000 0.218 303 L C 1.410 178.269 176.870 -0.018 0.000 1.130 303 L CA 0.269 55.105 54.840 -0.006 0.000 0.826 303 L CB -0.652 41.415 42.059 0.013 0.000 0.941 303 L HN 0.032 nan 8.230 nan 0.000 0.451 304 S N 0.115 115.799 115.700 -0.028 0.000 2.576 304 S HA 0.244 4.714 4.470 0.000 0.000 0.276 304 S C -0.185 174.396 174.600 -0.031 0.000 1.339 304 S CA -0.534 57.645 58.200 -0.035 0.000 1.039 304 S CB 1.190 64.367 63.200 -0.039 0.000 0.902 304 S HN 0.193 nan 8.310 nan 0.000 0.516 305 E N 1.701 121.879 120.200 -0.037 0.000 2.272 305 E HA 0.406 4.756 4.350 0.000 0.000 0.269 305 E C -2.910 173.668 176.600 -0.035 0.000 0.877 305 E CA -2.597 53.784 56.400 -0.031 0.000 0.755 305 E CB 1.826 31.509 29.700 -0.029 0.000 1.192 305 E HN 0.416 nan 8.360 nan 0.000 0.422 306 P HA 0.051 nan 4.420 nan 0.000 0.267 306 P C 0.473 177.763 177.300 -0.016 0.000 1.209 306 P CA 0.579 63.667 63.100 -0.019 0.000 0.763 306 P CB 0.481 32.173 31.700 -0.013 0.000 0.816 307 G N 1.694 110.488 108.800 -0.010 0.000 2.160 307 G HA2 -0.259 3.701 3.960 0.000 0.000 0.251 307 G HA3 -0.259 3.701 3.960 0.000 0.000 0.251 307 G C -0.053 174.841 174.900 -0.011 0.000 1.008 307 G CA 0.061 45.170 45.100 0.016 0.000 0.724 307 G HN 0.564 nan 8.290 nan 0.000 0.514 308 K N -1.105 119.252 120.400 -0.071 0.000 2.480 308 K HA 0.721 5.041 4.320 0.000 0.000 0.258 308 K C -0.608 175.908 176.600 -0.140 0.000 0.990 308 K CA -1.084 55.157 56.287 -0.077 0.000 0.857 308 K CB 1.982 34.455 32.500 -0.045 0.000 1.384 308 K HN 0.079 nan 8.250 nan 0.000 0.446 309 I N 2.089 122.600 120.570 -0.099 0.000 2.390 309 I HA 0.201 4.372 4.170 0.000 0.000 0.283 309 I C -0.706 175.384 176.117 -0.045 0.000 1.016 309 I CA -0.975 60.271 61.300 -0.089 0.000 1.151 309 I CB 1.626 39.592 38.000 -0.057 0.000 1.293 309 I HN 0.126 nan 8.210 nan 0.000 0.458 310 V N 7.323 127.211 119.914 -0.044 0.000 2.385 310 V HA 0.207 4.327 4.120 0.000 0.000 0.269 310 V C 0.269 176.351 176.094 -0.021 0.000 1.043 310 V CA -0.541 61.740 62.300 -0.031 0.000 0.906 310 V CB 1.471 33.276 31.823 -0.030 0.000 0.995 310 V HN 0.370 nan 8.190 nan 0.000 0.467 311 V N 6.079 125.979 119.914 -0.022 0.000 2.364 311 V HA 0.526 4.646 4.120 0.000 0.000 0.272 311 V C 0.046 176.113 176.094 -0.045 0.000 1.036 311 V CA -0.384 61.904 62.300 -0.018 0.000 0.880 311 V CB 0.978 32.793 31.823 -0.013 0.000 0.991 311 V HN 0.892 nan 8.190 nan 0.000 0.460 312 K N 2.741 123.113 120.400 -0.046 0.000 2.557 312 K HA 0.410 4.730 4.320 0.000 0.000 0.261 312 K C -0.337 176.217 176.600 -0.077 0.000 0.932 312 K CA -0.755 55.447 56.287 -0.143 0.000 0.829 312 K CB 0.979 33.378 32.500 -0.169 0.000 1.358 312 K HN 0.803 nan 8.250 nan 0.000 0.430 313 H N 1.156 120.222 119.070 -0.006 0.000 2.791 313 H HA -0.197 4.359 4.556 0.000 0.000 0.302 313 H C 0.669 175.997 175.328 0.001 0.000 1.198 313 H CA 1.414 57.459 56.048 -0.004 0.000 1.145 313 H CB -1.437 28.320 29.762 -0.008 0.000 1.385 313 H HN 1.135 nan 8.280 nan 0.000 0.409 314 G N -1.253 107.580 108.800 0.056 0.000 2.189 314 G HA2 -0.309 3.651 3.960 0.000 0.000 0.267 314 G HA3 -0.309 3.651 3.960 0.000 0.000 0.267 314 G C 0.259 175.192 174.900 0.056 0.000 0.975 314 G CA 0.404 45.533 45.100 0.049 0.000 0.644 314 G HN 0.516 nan 8.290 nan 0.000 0.537 315 V N 0.837 120.788 119.914 0.061 0.000 2.448 315 V HA 0.417 4.537 4.120 0.000 0.000 0.295 315 V C 0.445 176.563 176.094 0.040 0.000 1.025 315 V CA -1.050 61.284 62.300 0.056 0.000 0.859 315 V CB 1.813 33.670 31.823 0.058 0.000 0.988 315 V HN 0.268 nan 8.190 nan 0.000 0.431 316 K N 4.680 125.105 120.400 0.042 0.000 2.349 316 K HA 0.436 4.756 4.320 0.000 0.000 0.288 316 K C -0.910 175.698 176.600 0.014 0.000 1.058 316 K CA -0.176 56.129 56.287 0.030 0.000 0.953 316 K CB 0.742 33.272 32.500 0.051 0.000 0.997 316 K HN 0.457 nan 8.250 nan 0.000 0.477 317 I N 4.051 124.618 120.570 -0.005 0.000 2.337 317 I HA 0.072 4.242 4.170 0.000 0.000 0.285 317 I C -0.345 175.742 176.117 -0.049 0.000 1.041 317 I CA -0.550 60.737 61.300 -0.022 0.000 1.199 317 I CB 1.229 39.216 38.000 -0.021 0.000 1.370 317 I HN 0.191 nan 8.210 nan 0.000 0.470 318 V N 4.992 124.873 119.914 -0.056 0.000 2.546 318 V HA 0.669 4.789 4.120 0.000 0.000 0.284 318 V C 0.885 176.899 176.094 -0.134 0.000 1.050 318 V CA -0.361 61.863 62.300 -0.126 0.000 0.981 318 V CB 1.268 33.042 31.823 -0.083 0.000 0.990 318 V HN 0.886 nan 8.190 nan 0.000 0.474 319 G N 2.824 111.493 108.800 -0.217 0.000 4.412 319 G HA2 0.236 4.196 3.960 0.000 0.000 0.262 319 G HA3 0.236 4.196 3.960 0.000 0.000 0.262 319 G C -0.261 174.564 174.900 -0.125 0.000 1.142 319 G CA -0.491 44.534 45.100 -0.124 0.000 0.783 319 G HN 0.666 nan 8.290 nan 0.000 0.533 320 H N 1.471 120.537 119.070 -0.005 0.000 2.815 320 H HA 0.176 4.732 4.556 0.000 0.000 0.350 320 H C 0.952 176.270 175.328 -0.017 0.000 1.080 320 H CA 0.763 56.803 56.048 -0.013 0.000 1.433 320 H CB 1.160 30.912 29.762 -0.018 0.000 1.432 320 H HN 0.428 nan 8.280 nan 0.000 0.592 321 T N 0.069 114.688 114.554 0.110 0.000 2.913 321 T HA 0.058 4.408 4.350 0.000 0.000 0.287 321 T C 0.691 175.404 174.700 0.023 0.000 1.008 321 T CA -0.970 61.155 62.100 0.041 0.000 1.067 321 T CB 0.753 69.629 68.868 0.014 0.000 0.996 321 T HN 0.651 nan 8.240 nan 0.000 0.513 322 N N 0.923 119.618 118.700 -0.009 0.000 2.671 322 N HA -0.156 4.584 4.740 0.000 0.000 0.261 322 N C 0.610 176.106 175.510 -0.023 0.000 1.053 322 N CA 0.682 53.712 53.050 -0.034 0.000 0.732 322 N CB -1.488 36.965 38.487 -0.057 0.000 0.887 322 N HN 0.559 nan 8.380 nan 0.000 0.546 323 V N 0.857 120.771 119.914 0.001 0.000 2.407 323 V HA -0.128 3.992 4.120 0.000 0.000 0.248 323 V C -0.560 175.533 176.094 -0.001 0.000 1.055 323 V CA 2.135 64.439 62.300 0.006 0.000 1.049 323 V CB -0.828 31.016 31.823 0.035 0.000 0.662 323 V HN 0.418 nan 8.190 nan 0.000 0.455 324 P HA -0.112 nan 4.420 nan 0.000 0.222 324 P C 1.926 179.214 177.300 -0.021 0.000 1.147 324 P CA 1.556 64.661 63.100 0.008 0.000 0.790 324 P CB -0.060 31.652 31.700 0.021 0.000 0.780 325 S N -0.669 115.003 115.700 -0.047 0.000 2.474 325 S HA -0.078 4.392 4.470 0.000 0.000 0.235 325 S C 1.771 176.335 174.600 -0.060 0.000 0.997 325 S CA 0.690 58.852 58.200 -0.064 0.000 0.949 325 S CB -0.549 62.605 63.200 -0.077 0.000 0.766 325 S HN 0.062 nan 8.310 nan 0.000 0.517 326 R N 0.141 120.605 120.500 -0.060 0.000 2.189 326 R HA 0.076 4.416 4.340 0.000 0.000 0.218 326 R C 0.429 176.709 176.300 -0.033 0.000 1.074 326 R CA 0.848 56.903 56.100 -0.075 0.000 0.991 326 R CB 0.030 30.262 30.300 -0.112 0.000 0.883 326 R HN 0.291 nan 8.270 nan 0.000 0.457 327 V N 0.497 120.409 119.914 -0.004 0.000 2.737 327 V HA 0.263 4.383 4.120 0.000 0.000 0.320 327 V C 1.104 177.193 176.094 -0.008 0.000 1.174 327 V CA -0.072 62.237 62.300 0.015 0.000 1.355 327 V CB 0.439 32.297 31.823 0.057 0.000 1.558 327 V HN 0.191 nan 8.190 nan 0.000 0.618 328 A N 1.620 124.425 122.820 -0.025 0.000 1.908 328 A HA -0.107 4.213 4.320 0.000 0.000 0.218 328 A C 2.289 179.858 177.584 -0.025 0.000 1.181 328 A CA 2.210 54.226 52.037 -0.035 0.000 0.627 328 A CB -0.231 18.742 19.000 -0.046 0.000 0.818 328 A HN 0.831 nan 8.150 nan 0.000 0.445 329 A N -1.172 121.636 122.820 -0.020 0.000 2.119 329 A HA -0.006 4.314 4.320 0.000 0.000 0.216 329 A C 1.580 179.156 177.584 -0.012 0.000 1.152 329 A CA 1.579 53.607 52.037 -0.015 0.000 0.708 329 A CB -0.245 18.746 19.000 -0.015 0.000 0.805 329 A HN 0.431 nan 8.150 nan 0.000 0.460 330 D N -0.675 119.715 120.400 -0.017 0.000 2.324 330 D HA 0.210 4.850 4.640 0.000 0.000 0.212 330 D C 2.204 178.507 176.300 0.005 0.000 0.984 330 D CA 1.020 55.009 54.000 -0.018 0.000 0.885 330 D CB -0.135 40.636 40.800 -0.049 0.000 0.996 330 D HN 0.320 nan 8.370 nan 0.000 0.505 331 A N 0.611 123.437 122.820 0.010 0.000 1.877 331 A HA -0.159 4.161 4.320 0.000 0.000 0.216 331 A C 2.368 179.993 177.584 0.067 0.000 1.186 331 A CA 1.891 53.950 52.037 0.037 0.000 0.620 331 A CB -0.620 18.387 19.000 0.011 0.000 0.822 331 A HN 0.150 nan 8.150 nan 0.000 0.443 332 S N 0.245 115.961 115.700 0.028 0.000 2.353 332 S HA -0.097 4.373 4.470 0.000 0.000 0.222 332 S C -0.237 174.418 174.600 0.093 0.000 1.035 332 S CA 1.659 59.884 58.200 0.042 0.000 1.025 332 S CB -1.194 62.008 63.200 0.004 0.000 0.902 332 S HN 0.600 nan 8.310 nan 0.000 0.440 333 P HA -0.037 nan 4.420 nan 0.000 0.220 333 P C 1.182 178.521 177.300 0.064 0.000 1.148 333 P CA 0.975 64.113 63.100 0.064 0.000 0.803 333 P CB -0.153 31.570 31.700 0.037 0.000 0.782 334 L N -2.592 118.671 121.223 0.066 0.000 2.162 334 L HA 0.014 4.354 4.340 0.000 0.000 0.205 334 L C 2.632 179.531 176.870 0.048 0.000 1.086 334 L CA 0.751 55.617 54.840 0.044 0.000 0.778 334 L CB -0.837 41.243 42.059 0.034 0.000 0.928 334 L HN -0.153 nan 8.230 nan 0.000 0.446 335 F N 1.013 120.934 119.950 -0.049 0.000 2.171 335 F HA -0.217 4.310 4.527 0.000 0.000 0.300 335 F C 2.475 178.199 175.800 -0.127 0.000 1.090 335 F CA 1.292 59.244 58.000 -0.081 0.000 1.293 335 F CB -0.023 38.941 39.000 -0.060 0.000 1.013 335 F HN 0.003 nan 8.300 nan 0.000 0.486 336 A N 0.038 122.958 122.820 0.167 0.000 1.902 336 A HA -0.204 4.116 4.320 0.000 0.000 0.217 336 A C 2.200 179.757 177.584 -0.046 0.000 1.181 336 A CA 1.770 53.855 52.037 0.080 0.000 0.623 336 A CB -0.612 18.496 19.000 0.181 0.000 0.818 336 A HN 0.408 nan 8.150 nan 0.000 0.443 337 K N -0.331 120.059 120.400 -0.017 0.000 2.148 337 K HA -0.114 4.206 4.320 0.000 0.000 0.204 337 K C 1.744 178.277 176.600 -0.112 0.000 1.050 337 K CA 1.450 57.718 56.287 -0.031 0.000 0.942 337 K CB -0.285 32.213 32.500 -0.004 0.000 0.724 337 K HN 0.615 nan 8.250 nan 0.000 0.446 338 N N 0.804 119.383 118.700 -0.203 0.000 2.084 338 N HA -0.148 4.592 4.740 0.000 0.000 0.190 338 N C 1.732 177.040 175.510 -0.337 0.000 1.030 338 N CA 0.947 53.828 53.050 -0.282 0.000 0.849 338 N CB -0.088 38.135 38.487 -0.439 0.000 1.012 338 N HN 0.041 nan 8.380 nan 0.000 0.423 339 L N 0.149 121.041 121.223 -0.551 0.000 2.056 339 L HA -0.117 4.224 4.340 0.000 0.000 0.207 339 L C 2.218 178.807 176.870 -0.467 0.000 1.078 339 L CA 0.512 54.877 54.840 -0.792 0.000 0.749 339 L CB -0.334 40.707 42.059 -1.696 0.000 0.901 339 L HN 0.226 nan 8.230 nan 0.000 0.433 340 L N 0.160 121.232 121.223 -0.252 0.000 2.017 340 L HA -0.180 4.160 4.340 0.000 0.000 0.208 340 L C 2.291 179.217 176.870 0.094 0.000 1.073 340 L CA 1.760 56.697 54.840 0.162 0.000 0.745 340 L CB -0.707 41.476 42.059 0.207 0.000 0.894 340 L HN 0.246 nan 8.230 nan 0.000 0.432 341 N N -0.925 117.788 118.700 0.021 0.000 2.188 341 N HA -0.220 4.520 4.740 0.000 0.000 0.184 341 N C 1.807 177.338 175.510 0.035 0.000 1.018 341 N CA 1.520 54.579 53.050 0.016 0.000 0.858 341 N CB -0.504 37.979 38.487 -0.007 0.000 0.989 341 N HN 0.428 nan 8.380 nan 0.000 0.426 342 F N 1.395 121.284 119.950 -0.103 0.000 2.146 342 F HA -0.025 4.502 4.527 0.000 0.000 0.298 342 F C 2.133 177.941 175.800 0.014 0.000 1.096 342 F CA 0.838 58.791 58.000 -0.079 0.000 1.275 342 F CB -0.287 38.622 39.000 -0.150 0.000 1.008 342 F HN -0.026 nan 8.300 nan 0.000 0.480 343 L N -0.852 120.390 121.223 0.032 0.000 2.162 343 L HA -0.056 4.284 4.340 0.000 0.000 0.205 343 L C 2.160 179.055 176.870 0.042 0.000 1.086 343 L CA 1.479 56.360 54.840 0.069 0.000 0.778 343 L CB -0.746 41.526 42.059 0.354 0.000 0.928 343 L HN 0.069 nan 8.230 nan 0.000 0.446 344 T N 0.894 115.468 114.554 0.033 0.000 2.720 344 T HA -0.098 4.252 4.350 0.000 0.000 0.268 344 T C -0.621 174.029 174.700 -0.083 0.000 1.037 344 T CA 1.753 63.869 62.100 0.026 0.000 1.144 344 T CB -1.179 67.709 68.868 0.033 0.000 0.864 344 T HN 0.352 nan 8.240 nan 0.000 0.444 345 P HA -0.046 nan 4.420 nan 0.000 0.225 345 P C 0.925 177.988 177.300 -0.395 0.000 1.148 345 P CA 0.962 63.845 63.100 -0.361 0.000 0.779 345 P CB -0.059 31.326 31.700 -0.525 0.000 0.780 346 H N -2.038 116.979 119.070 -0.089 0.000 2.551 346 H HA 0.191 4.747 4.556 0.000 0.000 0.271 346 H C 0.431 175.747 175.328 -0.020 0.000 0.984 346 H CA 0.001 56.003 56.048 -0.077 0.000 1.164 346 H CB 0.081 29.758 29.762 -0.141 0.000 1.437 346 H HN -0.006 nan 8.280 nan 0.000 0.550 347 V N 2.590 122.554 119.914 0.082 0.000 2.546 347 V HA 0.020 4.140 4.120 0.000 0.000 0.284 347 V C 0.165 176.264 176.094 0.008 0.000 1.050 347 V CA -0.571 61.768 62.300 0.064 0.000 0.981 347 V CB 1.398 33.283 31.823 0.103 0.000 0.990 347 V HN 0.115 nan 8.190 nan 0.000 0.474 348 D N 2.856 123.244 120.400 -0.019 0.000 2.302 348 D HA 0.204 4.844 4.640 0.000 0.000 0.248 348 D C 0.823 177.097 176.300 -0.043 0.000 1.094 348 D CA -0.269 53.714 54.000 -0.028 0.000 0.897 348 D CB 1.341 42.121 40.800 -0.032 0.000 1.200 348 D HN 0.514 nan 8.370 nan 0.000 0.429 349 K N 0.542 120.923 120.400 -0.032 0.000 2.031 349 K HA -0.048 4.272 4.320 0.000 0.000 0.205 349 K C -0.082 176.495 176.600 -0.038 0.000 1.049 349 K CA 0.931 57.199 56.287 -0.032 0.000 0.939 349 K CB 0.372 32.858 32.500 -0.022 0.000 0.717 349 K HN 0.311 nan 8.250 nan 0.000 0.438 350 D N -0.478 119.901 120.400 -0.035 0.000 2.720 350 D HA 0.104 4.744 4.640 0.000 0.000 0.285 350 D C -0.199 176.079 176.300 -0.037 0.000 1.359 350 D CA 0.076 54.055 54.000 -0.036 0.000 0.818 350 D CB 1.510 42.294 40.800 -0.026 0.000 1.108 350 D HN 0.146 nan 8.370 nan 0.000 0.474 351 T N -0.723 113.804 114.554 -0.046 0.000 2.978 351 T HA 0.045 4.395 4.350 0.000 0.000 0.248 351 T C 0.922 175.580 174.700 -0.069 0.000 1.018 351 T CA -0.276 61.796 62.100 -0.047 0.000 1.026 351 T CB 1.092 69.939 68.868 -0.036 0.000 1.032 351 T HN 0.043 nan 8.240 nan 0.000 0.485 352 K N 1.803 122.143 120.400 -0.100 0.000 3.372 352 K HA -0.164 4.156 4.320 0.000 0.000 0.272 352 K C -0.768 175.732 176.600 -0.166 0.000 1.037 352 K CA 0.718 56.910 56.287 -0.159 0.000 0.777 352 K CB -1.328 31.089 32.500 -0.138 0.000 1.347 352 K HN 0.477 nan 8.250 nan 0.000 0.460 353 T N -0.015 114.453 114.554 -0.144 0.000 2.739 353 T HA 0.510 4.860 4.350 0.000 0.000 0.303 353 T C -1.654 173.020 174.700 -0.044 0.000 1.389 353 T CA -0.827 61.217 62.100 -0.094 0.000 1.001 353 T CB 1.180 70.023 68.868 -0.042 0.000 1.436 353 T HN 0.226 nan 8.240 nan 0.000 0.500 354 L N 2.778 124.015 121.223 0.024 0.000 2.287 354 L HA 0.742 5.082 4.340 0.000 0.000 0.287 354 L C -1.030 175.878 176.870 0.062 0.000 1.022 354 L CA -0.760 54.132 54.840 0.086 0.000 0.814 354 L CB 1.534 43.692 42.059 0.164 0.000 1.217 354 L HN 0.478 nan 8.230 nan 0.000 0.420 355 V N 5.516 125.466 119.914 0.060 0.000 2.276 355 V HA 0.285 4.406 4.120 0.000 0.000 0.268 355 V C 0.154 176.241 176.094 -0.011 0.000 1.032 355 V CA -0.567 61.754 62.300 0.034 0.000 0.810 355 V CB 1.173 33.019 31.823 0.038 0.000 1.060 355 V HN 0.679 nan 8.190 nan 0.000 0.446 356 M N 4.192 123.731 119.600 -0.102 0.000 2.194 356 M HA 0.339 4.819 4.480 0.000 0.000 0.347 356 M C 0.139 176.324 176.300 -0.191 0.000 1.439 356 M CA 0.164 55.255 55.300 -0.349 0.000 1.131 356 M CB 0.293 32.752 32.600 -0.234 0.000 1.733 356 M HN 0.432 nan 8.290 nan 0.000 0.467 357 K N 3.825 124.102 120.400 -0.206 0.000 2.248 357 K HA 0.293 4.613 4.320 0.000 0.000 0.281 357 K C 0.716 177.307 176.600 -0.014 0.000 1.054 357 K CA -0.441 55.831 56.287 -0.026 0.000 0.903 357 K CB 1.206 33.747 32.500 0.070 0.000 1.077 357 K HN 0.478 nan 8.250 nan 0.000 0.474 358 L N 2.435 123.664 121.223 0.009 0.000 2.217 358 L HA -0.145 4.195 4.340 0.000 0.000 0.211 358 L C 1.655 178.540 176.870 0.025 0.000 1.107 358 L CA 1.392 56.245 54.840 0.022 0.000 0.783 358 L CB -0.322 41.750 42.059 0.022 0.000 0.919 358 L HN 0.594 nan 8.230 nan 0.000 0.442 359 E N -0.533 119.681 120.200 0.024 0.000 2.106 359 E HA -0.130 4.220 4.350 0.000 0.000 0.192 359 E C 0.837 177.456 176.600 0.032 0.000 0.984 359 E CA 0.512 56.926 56.400 0.024 0.000 0.806 359 E CB -0.195 29.517 29.700 0.021 0.000 0.750 359 E HN 0.249 nan 8.360 nan 0.000 0.458 360 D N 1.124 121.551 120.400 0.045 0.000 2.412 360 D HA -0.093 4.547 4.640 0.000 0.000 0.257 360 D C 0.717 177.054 176.300 0.062 0.000 1.217 360 D CA 0.156 54.192 54.000 0.061 0.000 0.897 360 D CB 0.647 41.516 40.800 0.115 0.000 1.132 360 D HN 0.324 nan 8.370 nan 0.000 0.493 361 E N 1.615 121.850 120.200 0.057 0.000 2.418 361 E HA -0.130 4.220 4.350 0.000 0.000 0.197 361 E C 1.341 177.997 176.600 0.094 0.000 1.026 361 E CA 0.511 56.947 56.400 0.061 0.000 0.862 361 E CB -0.042 29.684 29.700 0.045 0.000 0.799 361 E HN 0.305 nan 8.360 nan 0.000 0.518 362 T N 0.092 114.716 114.554 0.117 0.000 2.867 362 T HA -0.073 4.277 4.350 0.000 0.000 0.268 362 T C 1.701 176.569 174.700 0.280 0.000 1.057 362 T CA 1.241 63.458 62.100 0.195 0.000 1.136 362 T CB -0.012 68.979 68.868 0.204 0.000 0.874 362 T HN 0.119 nan 8.240 nan 0.000 0.466 363 V N 1.434 121.451 119.914 0.171 0.000 2.379 363 V HA -0.066 4.054 4.120 0.000 0.000 0.243 363 V C 2.762 178.995 176.094 0.231 0.000 1.035 363 V CA 1.796 64.191 62.300 0.157 0.000 1.035 363 V CB -0.681 31.117 31.823 -0.042 0.000 0.673 363 V HN 0.625 nan 8.190 nan 0.000 0.457 364 S N 1.258 117.041 115.700 0.139 0.000 2.383 364 S HA -0.078 4.392 4.470 0.000 0.000 0.227 364 S C 2.061 176.710 174.600 0.082 0.000 1.026 364 S CA 1.448 59.707 58.200 0.097 0.000 0.981 364 S CB -0.822 62.402 63.200 0.040 0.000 0.818 364 S HN 0.527 nan 8.310 nan 0.000 0.472 365 G N 0.918 109.780 108.800 0.103 0.000 2.443 365 G HA2 -0.022 3.938 3.960 0.000 0.000 0.219 365 G HA3 -0.022 3.938 3.960 0.000 0.000 0.219 365 G C 1.369 176.415 174.900 0.244 0.000 1.131 365 G CA 1.228 46.401 45.100 0.123 0.000 0.775 365 G HN 0.596 nan 8.290 nan 0.000 0.547 366 T N -0.744 113.954 114.554 0.241 0.000 3.009 366 T HA 0.023 4.374 4.350 0.000 0.000 0.258 366 T C 1.264 176.139 174.700 0.291 0.000 1.063 366 T CA 0.016 62.250 62.100 0.224 0.000 1.139 366 T CB -0.092 68.897 68.868 0.202 0.000 0.890 366 T HN 0.189 nan 8.240 nan 0.000 0.471 367 C N 3.338 122.849 119.300 0.352 0.000 2.624 367 C HA 0.349 4.809 4.460 0.000 0.000 0.397 367 C C 1.972 177.032 174.990 0.118 0.000 1.331 367 C CA -0.475 58.633 59.018 0.150 0.000 1.716 367 C CB -1.295 26.529 27.740 0.139 0.000 2.452 367 C HN 0.292 nan 8.230 nan 0.000 0.586 368 V N 5.022 124.922 119.914 -0.024 0.000 2.436 368 V HA 0.121 4.241 4.120 0.000 0.000 0.240 368 V C 1.299 177.376 176.094 -0.029 0.000 1.040 368 V CA 1.436 63.725 62.300 -0.019 0.000 1.052 368 V CB -0.306 31.463 31.823 -0.091 0.000 0.707 368 V HN 0.865 nan 8.190 nan 0.000 0.469 369 T N 0.885 115.382 114.554 -0.095 0.000 2.887 369 T HA 0.627 4.977 4.350 0.000 0.000 0.288 369 T C -0.599 174.027 174.700 -0.125 0.000 1.021 369 T CA -0.413 61.638 62.100 -0.081 0.000 1.000 369 T CB 2.362 71.189 68.868 -0.068 0.000 1.034 369 T HN 0.215 nan 8.240 nan 0.000 0.467 370 R N 1.715 122.170 120.500 -0.075 0.000 2.510 370 R HA 0.342 4.682 4.340 0.000 0.000 0.294 370 R C -1.312 174.970 176.300 -0.030 0.000 1.056 370 R CA -0.448 55.612 56.100 -0.067 0.000 0.918 370 R CB 0.656 30.928 30.300 -0.047 0.000 1.187 370 R HN 0.699 nan 8.270 nan 0.000 0.437 371 D N 3.360 123.747 120.400 -0.023 0.000 2.735 371 D HA -0.172 4.468 4.640 0.000 0.000 0.235 371 D C 0.641 176.937 176.300 -0.007 0.000 1.175 371 D CA 2.184 56.180 54.000 -0.007 0.000 0.683 371 D CB -0.865 39.935 40.800 0.001 0.000 1.008 371 D HN 1.050 nan 8.370 nan 0.000 0.416 372 G N -1.378 107.416 108.800 -0.010 0.000 2.160 372 G HA2 0.157 4.117 3.960 0.000 0.000 0.244 372 G HA3 0.157 4.117 3.960 0.000 0.000 0.244 372 G C 0.225 175.121 174.900 -0.006 0.000 1.022 372 G CA 0.229 45.325 45.100 -0.006 0.000 0.741 372 G HN 1.498 nan 8.290 nan 0.000 0.508 373 A N -0.743 122.072 122.820 -0.009 0.000 2.540 373 A HA 0.712 5.032 4.320 0.000 0.000 0.297 373 A C -0.287 177.294 177.584 -0.006 0.000 1.056 373 A CA -0.592 51.442 52.037 -0.005 0.000 0.700 373 A CB 1.013 20.012 19.000 -0.002 0.000 1.280 373 A HN 0.832 nan 8.150 nan 0.000 0.398 374 I N 2.476 123.046 120.570 -0.000 0.000 2.471 374 I HA 0.167 4.338 4.170 0.000 0.000 0.286 374 I C 1.021 177.150 176.117 0.020 0.000 1.079 374 I CA 0.199 61.503 61.300 0.008 0.000 1.398 374 I CB 1.487 39.493 38.000 0.011 0.000 1.403 374 I HN 0.476 nan 8.210 nan 0.000 0.530 375 V N 5.977 125.910 119.914 0.032 0.000 3.635 375 V HA 0.063 4.183 4.120 0.000 0.000 0.266 375 V C 1.023 177.148 176.094 0.052 0.000 1.316 375 V CA 0.169 62.488 62.300 0.032 0.000 1.060 375 V CB -0.145 31.688 31.823 0.016 0.000 0.820 375 V HN 0.696 nan 8.190 nan 0.000 0.447 376 H N 1.494 120.558 119.070 -0.009 0.000 2.815 376 H HA 0.142 4.698 4.556 0.000 0.000 0.350 376 H C -1.663 173.665 175.328 0.001 0.000 1.080 376 H CA -0.966 55.081 56.048 -0.002 0.000 1.433 376 H CB 1.938 31.695 29.762 -0.008 0.000 1.432 376 H HN 0.157 nan 8.280 nan 0.000 0.592 377 P HA -0.057 nan 4.420 nan 0.000 0.217 377 P C -0.274 177.076 177.300 0.083 0.000 1.150 377 P CA 1.017 64.087 63.100 -0.049 0.000 0.832 377 P CB 0.119 31.743 31.700 -0.128 0.000 0.787 378 A N -0.801 122.175 122.820 0.260 0.000 2.371 378 A HA 0.429 4.749 4.320 0.000 0.000 0.257 378 A C 0.834 178.527 177.584 0.182 0.000 1.089 378 A CA 0.043 52.214 52.037 0.223 0.000 0.794 378 A CB -0.575 18.556 19.000 0.219 0.000 1.029 378 A HN 0.193 nan 8.150 nan 0.000 0.488 379 L N -1.008 120.262 121.223 0.077 0.000 3.046 379 L HA -0.248 4.092 4.340 0.000 0.000 0.428 379 L C 1.055 177.950 176.870 0.042 0.000 3.389 379 L CA 1.513 56.379 54.840 0.044 0.000 2.254 379 L CB -2.042 40.037 42.059 0.032 0.000 2.715 379 L HN 1.057 nan 8.230 nan 0.000 0.833 380 T N 0.000 114.586 114.554 0.053 0.000 3.816 380 T HA 0.000 4.350 4.350 0.000 0.000 0.228 380 T CA 0.000 62.120 62.100 0.034 0.000 1.349 380 T CB 0.000 68.885 68.868 0.028 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658