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 1wzg_1_A DATA FIRST_RESID 7 DATA SEQUENCE GLAVELKQST AQAHEKAEHS TFMSDLLKGR LGVAEFTRLQ EQAWLFYTAL DATA SEQUENCE EQAVDAVRAS GFAESLLDPA LNRAEVLARD LDKLNGSSEW RSRITASPAV DATA SEQUENCE IDYVNRLEEI RDNVDGPALV AHHYVRYLGD LSGGQVIARM MQRHYGVDPE DATA SEQUENCE ALGFYHFEGI AKLKVYKDEY REKLNNLELS DEQREHLLKE ATDAFVFNHQ DATA SEQUENCE VFADLGKGL 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 7 G C 0.000 174.898 174.900 -0.004 0.000 0.946 7 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 8 L N 3.184 124.397 121.223 -0.016 0.000 2.046 8 L HA 0.119 4.464 4.340 0.008 0.000 0.208 8 L C 2.821 179.669 176.870 -0.037 0.000 1.077 8 L CA 3.413 58.234 54.840 -0.032 0.000 0.747 8 L CB -0.430 41.602 42.059 -0.045 0.000 0.896 8 L HN 0.791 nan 8.230 nan 0.000 0.432 9 A N -1.062 121.757 122.820 -0.002 0.000 1.892 9 A HA -0.196 4.129 4.320 0.008 0.000 0.218 9 A C 2.269 179.893 177.584 0.068 0.000 1.188 9 A CA 2.299 54.368 52.037 0.054 0.000 0.631 9 A CB -1.200 17.869 19.000 0.114 0.000 0.822 9 A HN 0.316 nan 8.150 nan 0.000 0.447 10 V N -0.173 119.772 119.914 0.052 0.000 2.427 10 V HA -0.245 3.880 4.120 0.008 0.000 0.248 10 V C 2.504 178.622 176.094 0.039 0.000 1.051 10 V CA 2.289 64.622 62.300 0.055 0.000 1.048 10 V CB -0.678 31.169 31.823 0.040 0.000 0.666 10 V HN 0.786 nan 8.190 nan 0.000 0.456 11 E N -0.043 120.164 120.200 0.012 0.000 2.106 11 E HA -0.181 4.174 4.350 0.008 0.000 0.192 11 E C 2.271 178.866 176.600 -0.009 0.000 0.984 11 E CA 0.994 57.395 56.400 0.001 0.000 0.806 11 E CB -0.099 29.595 29.700 -0.010 0.000 0.750 11 E HN 0.538 nan 8.360 nan 0.000 0.458 12 L N 0.939 122.129 121.223 -0.055 0.000 2.012 12 L HA -0.236 4.109 4.340 0.008 0.000 0.210 12 L C 2.770 179.666 176.870 0.043 0.000 1.073 12 L CA 1.639 56.407 54.840 -0.120 0.000 0.748 12 L CB -0.353 41.432 42.059 -0.457 0.000 0.891 12 L HN 0.136 nan 8.230 nan 0.000 0.431 13 K N -0.340 120.136 120.400 0.126 0.000 2.032 13 K HA -0.262 4.063 4.320 0.008 0.000 0.209 13 K C 2.114 178.786 176.600 0.121 0.000 1.048 13 K CA 1.854 58.264 56.287 0.206 0.000 0.927 13 K CB -0.026 32.587 32.500 0.188 0.000 0.712 13 K HN 0.377 nan 8.250 nan 0.000 0.441 14 Q N -0.476 119.367 119.800 0.071 0.000 2.083 14 Q HA -0.102 4.243 4.340 0.008 0.000 0.198 14 Q C 2.260 178.280 176.000 0.034 0.000 0.969 14 Q CA 1.488 57.316 55.803 0.042 0.000 0.838 14 Q CB -0.076 28.680 28.738 0.029 0.000 0.900 14 Q HN 0.221 nan 8.270 nan 0.000 0.436 15 S N 0.218 115.939 115.700 0.035 0.000 2.399 15 S HA -0.125 4.350 4.470 0.008 0.000 0.231 15 S C 1.926 176.551 174.600 0.041 0.000 1.022 15 S CA 1.660 59.877 58.200 0.028 0.000 0.983 15 S CB -0.200 63.010 63.200 0.016 0.000 0.803 15 S HN 0.624 nan 8.310 nan 0.000 0.480 16 T N -1.517 113.082 114.554 0.076 0.000 3.069 16 T HA 0.539 4.894 4.350 0.008 0.000 0.252 16 T C 1.578 176.256 174.700 -0.036 0.000 1.053 16 T CA 0.564 62.716 62.100 0.088 0.000 0.964 16 T CB 0.175 69.220 68.868 0.295 0.000 1.005 16 T HN 0.294 nan 8.240 nan 0.000 0.532 17 A N 1.400 124.211 122.820 -0.016 0.000 1.908 17 A HA -0.016 4.309 4.320 0.008 0.000 0.218 17 A C 2.742 180.268 177.584 -0.097 0.000 1.181 17 A CA 2.337 54.337 52.037 -0.061 0.000 0.627 17 A CB -1.521 17.459 19.000 -0.033 0.000 0.818 17 A HN 0.741 nan 8.150 nan 0.000 0.445 18 Q N -1.069 118.697 119.800 -0.058 0.000 2.046 18 Q HA 0.150 4.495 4.340 0.008 0.000 0.200 18 Q C 2.492 178.459 176.000 -0.056 0.000 0.975 18 Q CA 2.436 58.213 55.803 -0.044 0.000 0.836 18 Q CB -1.327 27.402 28.738 -0.014 0.000 0.896 18 Q HN 1.185 nan 8.270 nan 0.000 0.428 19 A N -0.245 122.541 122.820 -0.056 0.000 1.933 19 A HA -0.172 4.153 4.320 0.008 0.000 0.218 19 A C 2.074 179.567 177.584 -0.153 0.000 1.175 19 A CA 1.789 53.807 52.037 -0.032 0.000 0.628 19 A CB -0.788 18.240 19.000 0.047 0.000 0.814 19 A HN 0.876 nan 8.150 nan 0.000 0.444 20 H N -1.075 117.621 119.070 -0.623 0.000 2.321 20 H HA -0.130 4.430 4.556 0.008 0.000 0.300 20 H C 2.258 177.306 175.328 -0.467 0.000 1.087 20 H CA 1.253 56.713 56.048 -0.980 0.000 1.319 20 H CB 0.066 29.126 29.762 -1.169 0.000 1.379 20 H HN 0.505 nan 8.280 nan 0.000 0.501 21 E N 1.327 121.369 120.200 -0.264 0.000 2.077 21 E HA -0.184 4.171 4.350 0.008 0.000 0.193 21 E C 1.953 178.398 176.600 -0.259 0.000 0.989 21 E CA 1.245 57.450 56.400 -0.325 0.000 0.800 21 E CB 0.003 29.603 29.700 -0.167 0.000 0.746 21 E HN 0.501 nan 8.360 nan 0.000 0.452 22 K N -0.062 120.256 120.400 -0.137 0.000 2.097 22 K HA -0.035 4.290 4.320 0.008 0.000 0.205 22 K C 2.175 178.508 176.600 -0.445 0.000 1.050 22 K CA 0.977 57.179 56.287 -0.142 0.000 0.938 22 K CB -0.092 32.422 32.500 0.023 0.000 0.718 22 K HN 0.111 nan 8.250 nan 0.000 0.442 23 A N 1.289 123.939 122.820 -0.282 0.000 1.898 23 A HA -0.186 4.139 4.320 0.008 0.000 0.216 23 A C 1.971 179.605 177.584 0.082 0.000 1.181 23 A CA 1.389 53.349 52.037 -0.128 0.000 0.620 23 A CB -0.310 18.806 19.000 0.194 0.000 0.819 23 A HN 0.279 nan 8.150 nan 0.000 0.442 24 E N -1.037 119.155 120.200 -0.014 0.000 2.152 24 E HA -0.150 4.205 4.350 0.008 0.000 0.192 24 E C 0.879 177.419 176.600 -0.100 0.000 0.983 24 E CA 0.755 57.122 56.400 -0.055 0.000 0.818 24 E CB -0.090 29.473 29.700 -0.227 0.000 0.758 24 E HN 0.877 nan 8.360 nan 0.000 0.467 25 H N -0.251 118.796 119.070 -0.039 0.000 2.519 25 H HA 0.110 4.671 4.556 0.008 0.000 0.289 25 H C 0.291 175.599 175.328 -0.033 0.000 1.040 25 H CA -0.406 55.615 56.048 -0.045 0.000 1.165 25 H CB 0.342 30.078 29.762 -0.043 0.000 1.462 25 H HN 0.008 nan 8.280 nan 0.000 0.555 26 S N -0.102 115.630 115.700 0.055 0.000 2.558 26 S HA -0.089 4.385 4.470 0.008 0.000 0.287 26 S C 1.537 176.219 174.600 0.138 0.000 1.321 26 S CA 0.032 58.318 58.200 0.143 0.000 1.048 26 S CB 1.276 64.659 63.200 0.305 0.000 0.844 26 S HN 0.254 nan 8.310 nan 0.000 0.512 27 T N 1.994 116.654 114.554 0.176 0.000 2.720 27 T HA -0.128 4.227 4.350 0.008 0.000 0.268 27 T C 1.149 175.920 174.700 0.119 0.000 1.037 27 T CA 1.862 64.038 62.100 0.128 0.000 1.144 27 T CB -0.625 68.324 68.868 0.135 0.000 0.864 27 T HN 0.662 nan 8.240 nan 0.000 0.444 28 F N 1.404 121.386 119.950 0.054 0.000 2.075 28 F HA -0.099 4.431 4.527 0.005 0.000 0.297 28 F C 2.292 178.054 175.800 -0.063 0.000 1.113 28 F CA 1.405 59.421 58.000 0.027 0.000 1.218 28 F CB -0.380 38.679 39.000 0.098 0.000 0.984 28 F HN 0.014 nan 8.300 nan 0.000 0.472 29 M N 0.010 119.511 119.600 -0.166 0.000 2.175 29 M HA -0.125 4.360 4.480 0.008 0.000 0.264 29 M C 2.534 178.715 176.300 -0.200 0.000 1.063 29 M CA 1.935 57.035 55.300 -0.332 0.000 1.119 29 M CB -0.980 31.334 32.600 -0.477 0.000 1.377 29 M HN 0.260 nan 8.290 nan 0.000 0.415 30 S N -0.177 115.460 115.700 -0.104 0.000 2.356 30 S HA -0.165 4.309 4.470 0.008 0.000 0.223 30 S C 1.655 176.199 174.600 -0.094 0.000 1.032 30 S CA 1.867 60.033 58.200 -0.057 0.000 1.005 30 S CB -0.500 62.693 63.200 -0.012 0.000 0.867 30 S HN 0.550 nan 8.310 nan 0.000 0.449 31 D N 0.908 121.235 120.400 -0.122 0.000 2.144 31 D HA -0.040 4.605 4.640 0.008 0.000 0.200 31 D C 1.902 178.106 176.300 -0.160 0.000 0.978 31 D CA 0.734 54.656 54.000 -0.130 0.000 0.833 31 D CB -0.525 40.209 40.800 -0.110 0.000 0.961 31 D HN 0.356 nan 8.370 nan 0.000 0.470 32 L N 0.512 121.573 121.223 -0.270 0.000 2.017 32 L HA -0.110 4.235 4.340 0.008 0.000 0.208 32 L C 2.131 179.009 176.870 0.013 0.000 1.073 32 L CA 1.429 56.164 54.840 -0.176 0.000 0.745 32 L CB -0.358 41.468 42.059 -0.389 0.000 0.894 32 L HN 0.006 nan 8.230 nan 0.000 0.432 33 L N -1.047 120.149 121.223 -0.046 0.000 2.291 33 L HA -0.129 4.216 4.340 0.008 0.000 0.214 33 L C 2.198 179.072 176.870 0.007 0.000 1.120 33 L CA 0.823 55.676 54.840 0.020 0.000 0.799 33 L CB -0.443 41.618 42.059 0.003 0.000 0.925 33 L HN 0.227 nan 8.230 nan 0.000 0.446 34 K N -0.004 120.318 120.400 -0.130 0.000 2.426 34 K HA 0.116 4.441 4.320 0.008 0.000 0.193 34 K C 1.127 177.315 176.600 -0.687 0.000 1.028 34 K CA 0.587 56.731 56.287 -0.238 0.000 1.047 34 K CB 0.367 32.778 32.500 -0.149 0.000 0.821 34 K HN 0.358 nan 8.250 nan 0.000 0.513 35 G N 1.849 110.166 108.800 -0.805 0.000 2.132 35 G HA2 -0.279 3.686 3.960 0.008 0.000 0.234 35 G HA3 -0.279 3.686 3.960 0.008 0.000 0.234 35 G C 0.547 175.303 174.900 -0.240 0.000 0.989 35 G CA 0.046 44.582 45.100 -0.941 0.000 0.676 35 G HN 0.301 nan 8.290 nan 0.000 0.522 36 R N -0.836 119.597 120.500 -0.112 0.000 2.297 36 R HA 0.388 4.733 4.340 0.008 0.000 0.197 36 R C 1.814 178.126 176.300 0.019 0.000 0.943 36 R CA 0.470 56.545 56.100 -0.041 0.000 1.038 36 R CB 0.075 30.337 30.300 -0.063 0.000 0.957 36 R HN 0.494 nan 8.270 nan 0.000 0.484 37 L N -1.633 119.629 121.223 0.065 0.000 2.644 37 L HA 0.564 4.909 4.340 0.008 0.000 0.187 37 L C 0.840 177.647 176.870 -0.106 0.000 1.767 37 L CA -0.587 54.220 54.840 -0.055 0.000 3.065 37 L CB 0.138 42.087 42.059 -0.183 0.000 2.923 37 L HN 0.094 nan 8.230 nan 0.000 0.799 38 G N -1.504 106.997 108.800 -0.498 0.000 2.559 38 G HA2 0.320 4.285 3.960 0.008 0.000 0.291 38 G HA3 0.320 4.285 3.960 0.008 0.000 0.291 38 G C -0.384 174.096 174.900 -0.700 0.000 1.424 38 G CA -0.061 44.709 45.100 -0.550 0.000 0.786 38 G HN 0.119 nan 8.290 nan 0.000 0.485 39 V N 0.739 120.452 119.914 -0.335 0.000 2.568 39 V HA -0.020 4.105 4.120 0.008 0.000 0.253 39 V C 2.874 178.959 176.094 -0.014 0.000 1.072 39 V CA 3.444 65.688 62.300 -0.093 0.000 1.084 39 V CB -0.660 31.202 31.823 0.065 0.000 0.676 39 V HN 1.135 nan 8.190 nan 0.000 0.469 40 A N -0.350 122.442 122.820 -0.047 0.000 1.883 40 A HA -0.252 4.073 4.320 0.008 0.000 0.217 40 A C 1.996 179.582 177.584 0.004 0.000 1.186 40 A CA 2.117 54.144 52.037 -0.017 0.000 0.624 40 A CB -0.591 18.404 19.000 -0.010 0.000 0.822 40 A HN 0.599 nan 8.150 nan 0.000 0.444 41 E N -1.126 119.078 120.200 0.006 0.000 2.106 41 E HA -0.093 4.262 4.350 0.008 0.000 0.192 41 E C 1.603 178.332 176.600 0.214 0.000 0.984 41 E CA 1.081 57.566 56.400 0.142 0.000 0.806 41 E CB -0.414 29.363 29.700 0.129 0.000 0.750 41 E HN 0.671 nan 8.360 nan 0.000 0.458 42 F N 1.171 121.089 119.950 -0.053 0.000 2.134 42 F HA -0.195 4.336 4.527 0.007 0.000 0.299 42 F C 1.988 177.793 175.800 0.008 0.000 1.097 42 F CA 1.625 59.629 58.000 0.006 0.000 1.264 42 F CB -0.620 38.351 39.000 -0.048 0.000 1.001 42 F HN -0.071 nan 8.300 nan 0.000 0.479 43 T N 1.380 115.803 114.554 -0.219 0.000 2.746 43 T HA -0.157 4.198 4.350 0.008 0.000 0.267 43 T C 2.056 176.586 174.700 -0.283 0.000 1.039 43 T CA 1.325 63.221 62.100 -0.341 0.000 1.142 43 T CB -0.207 68.556 68.868 -0.174 0.000 0.866 43 T HN 0.147 nan 8.240 nan 0.000 0.444 44 R N 0.893 121.318 120.500 -0.125 0.000 2.091 44 R HA 0.016 4.361 4.340 0.008 0.000 0.238 44 R C 2.404 178.647 176.300 -0.094 0.000 1.136 44 R CA 0.826 56.878 56.100 -0.080 0.000 0.959 44 R CB -1.390 28.905 30.300 -0.007 0.000 0.856 44 R HN 0.343 nan 8.270 nan 0.000 0.437 45 L N 1.761 122.958 121.223 -0.042 0.000 2.013 45 L HA -0.195 4.150 4.340 0.008 0.000 0.212 45 L C 2.037 178.799 176.870 -0.180 0.000 1.073 45 L CA 1.906 56.749 54.840 0.004 0.000 0.753 45 L CB -0.524 41.671 42.059 0.227 0.000 0.890 45 L HN 0.072 nan 8.230 nan 0.000 0.432 46 Q N -0.258 119.291 119.800 -0.418 0.000 2.230 46 Q HA -0.139 4.206 4.340 0.008 0.000 0.202 46 Q C 2.137 177.884 176.000 -0.422 0.000 0.963 46 Q CA 1.397 56.867 55.803 -0.556 0.000 0.866 46 Q CB -0.115 28.148 28.738 -0.792 0.000 0.931 46 Q HN 0.700 nan 8.270 nan 0.000 0.452 47 E N 0.189 120.191 120.200 -0.330 0.000 2.046 47 E HA -0.146 4.209 4.350 0.008 0.000 0.190 47 E C 2.050 178.618 176.600 -0.053 0.000 0.982 47 E CA 0.619 56.900 56.400 -0.198 0.000 0.800 47 E CB 0.152 29.768 29.700 -0.141 0.000 0.756 47 E HN 0.235 nan 8.360 nan 0.000 0.449 48 Q N 0.316 120.064 119.800 -0.087 0.000 2.084 48 Q HA -0.131 4.214 4.340 0.008 0.000 0.202 48 Q C 2.253 178.041 176.000 -0.354 0.000 0.978 48 Q CA 1.431 57.199 55.803 -0.058 0.000 0.844 48 Q CB -0.477 28.295 28.738 0.056 0.000 0.898 48 Q HN 0.259 nan 8.270 nan 0.000 0.426 49 A N 0.132 122.620 122.820 -0.554 0.000 1.908 49 A HA -0.204 4.121 4.320 0.008 0.000 0.218 49 A C 1.901 179.048 177.584 -0.729 0.000 1.181 49 A CA 1.471 52.807 52.037 -1.168 0.000 0.627 49 A CB -1.167 17.458 19.000 -0.625 0.000 0.818 49 A HN 0.554 nan 8.150 nan 0.000 0.445 50 W N 0.736 121.738 121.300 -0.498 0.000 2.338 50 W HA -0.194 4.471 4.660 0.008 0.000 0.304 50 W C 1.758 178.168 176.519 -0.181 0.000 1.212 50 W CA 2.042 59.228 57.345 -0.265 0.000 1.264 50 W CB -0.338 29.007 29.460 -0.190 0.000 1.142 50 W HN 0.279 nan 8.180 nan 0.000 0.512 51 L N -0.047 121.056 121.223 -0.199 0.000 2.017 51 L HA -0.215 4.130 4.340 0.008 0.000 0.208 51 L C 2.584 179.244 176.870 -0.352 0.000 1.073 51 L CA 1.955 56.614 54.840 -0.302 0.000 0.745 51 L CB -1.416 40.607 42.059 -0.060 0.000 0.894 51 L HN 0.157 nan 8.230 nan 0.000 0.432 52 F N -2.452 117.323 119.950 -0.291 0.000 2.367 52 F HA -0.050 4.481 4.527 0.007 0.000 0.298 52 F C 2.173 177.668 175.800 -0.510 0.000 1.094 52 F CA 0.297 57.982 58.000 -0.525 0.000 1.409 52 F CB -1.318 37.161 39.000 -0.869 0.000 1.064 52 F HN -0.122 nan 8.300 nan 0.000 0.528 53 Y N 1.605 121.673 120.300 -0.387 0.000 2.293 53 Y HA -0.149 4.405 4.550 0.007 0.000 0.291 53 Y C 2.642 178.396 175.900 -0.243 0.000 1.137 53 Y CA 2.020 59.994 58.100 -0.209 0.000 1.202 53 Y CB -0.919 37.447 38.460 -0.156 0.000 0.990 53 Y HN 0.115 nan 8.280 nan 0.000 0.537 54 T N -0.312 114.054 114.554 -0.312 0.000 2.708 54 T HA -0.248 4.107 4.350 0.008 0.000 0.266 54 T C 2.212 176.770 174.700 -0.236 0.000 1.037 54 T CA 1.426 63.302 62.100 -0.373 0.000 1.146 54 T CB -0.622 67.813 68.868 -0.722 0.000 0.865 54 T HN 0.446 nan 8.240 nan 0.000 0.435 55 A N 1.352 124.016 122.820 -0.259 0.000 1.877 55 A HA -0.008 4.316 4.320 0.008 0.000 0.216 55 A C 2.246 179.720 177.584 -0.184 0.000 1.186 55 A CA 1.351 53.255 52.037 -0.221 0.000 0.620 55 A CB -0.890 17.948 19.000 -0.269 0.000 0.822 55 A HN 0.403 nan 8.150 nan 0.000 0.443 56 L N 0.332 121.431 121.223 -0.207 0.000 2.013 56 L HA -0.204 4.141 4.340 0.008 0.000 0.212 56 L C 2.050 178.931 176.870 0.018 0.000 1.073 56 L CA 2.628 57.387 54.840 -0.134 0.000 0.753 56 L CB -0.777 41.166 42.059 -0.194 0.000 0.890 56 L HN 0.548 nan 8.230 nan 0.000 0.432 57 E N -1.302 118.931 120.200 0.055 0.000 2.208 57 E HA -0.192 4.163 4.350 0.008 0.000 0.193 57 E C 2.126 178.760 176.600 0.058 0.000 0.988 57 E CA 0.786 57.260 56.400 0.122 0.000 0.828 57 E CB -0.056 29.740 29.700 0.160 0.000 0.763 57 E HN 0.660 nan 8.360 nan 0.000 0.478 58 Q N 0.357 120.156 119.800 -0.003 0.000 2.079 58 Q HA -0.128 4.216 4.340 0.008 0.000 0.200 58 Q C 2.253 178.248 176.000 -0.007 0.000 0.974 58 Q CA 1.375 57.168 55.803 -0.017 0.000 0.840 58 Q CB -0.120 28.586 28.738 -0.053 0.000 0.898 58 Q HN 0.234 nan 8.270 nan 0.000 0.430 59 A N 0.259 123.068 122.820 -0.018 0.000 1.902 59 A HA -0.141 4.184 4.320 0.008 0.000 0.217 59 A C 2.329 179.936 177.584 0.038 0.000 1.181 59 A CA 1.322 53.351 52.037 -0.013 0.000 0.623 59 A CB -0.760 18.210 19.000 -0.050 0.000 0.818 59 A HN 0.210 nan 8.150 nan 0.000 0.443 60 V N 0.800 120.770 119.914 0.093 0.000 2.287 60 V HA -0.290 3.835 4.120 0.008 0.000 0.248 60 V C 2.243 178.390 176.094 0.088 0.000 1.053 60 V CA 2.400 64.784 62.300 0.139 0.000 1.027 60 V CB -0.918 31.049 31.823 0.240 0.000 0.646 60 V HN 0.502 nan 8.190 nan 0.000 0.447 61 D N 0.360 120.802 120.400 0.071 0.000 2.116 61 D HA -0.182 4.463 4.640 0.008 0.000 0.193 61 D C 2.211 178.533 176.300 0.037 0.000 0.998 61 D CA 1.849 55.879 54.000 0.050 0.000 0.836 61 D CB -0.412 40.411 40.800 0.038 0.000 0.951 61 D HN 0.462 nan 8.370 nan 0.000 0.449 62 A N 0.412 123.247 122.820 0.025 0.000 1.877 62 A HA -0.127 4.198 4.320 0.008 0.000 0.216 62 A C 2.566 180.162 177.584 0.021 0.000 1.186 62 A CA 1.341 53.386 52.037 0.014 0.000 0.620 62 A CB -0.730 18.267 19.000 -0.004 0.000 0.822 62 A HN 0.159 nan 8.150 nan 0.000 0.443 63 V N -0.070 119.860 119.914 0.026 0.000 2.379 63 V HA -0.203 3.922 4.120 0.008 0.000 0.245 63 V C 2.639 178.789 176.094 0.093 0.000 1.044 63 V CA 2.095 64.418 62.300 0.037 0.000 1.036 63 V CB -0.775 31.062 31.823 0.023 0.000 0.664 63 V HN 0.637 nan 8.190 nan 0.000 0.453 64 R N 0.390 120.937 120.500 0.079 0.000 2.083 64 R HA -0.186 4.158 4.340 0.008 0.000 0.237 64 R C 2.277 178.612 176.300 0.059 0.000 1.137 64 R CA 1.806 57.948 56.100 0.070 0.000 0.951 64 R CB -0.471 29.860 30.300 0.052 0.000 0.851 64 R HN 0.479 nan 8.270 nan 0.000 0.434 65 A N 0.463 123.311 122.820 0.046 0.000 2.019 65 A HA -0.165 4.160 4.320 0.008 0.000 0.219 65 A C 2.087 179.695 177.584 0.040 0.000 1.164 65 A CA 1.842 53.901 52.037 0.036 0.000 0.644 65 A CB -0.578 18.438 19.000 0.027 0.000 0.805 65 A HN 0.617 nan 8.150 nan 0.000 0.449 66 S N -1.470 114.261 115.700 0.051 0.000 2.474 66 S HA 0.281 4.756 4.470 0.008 0.000 0.235 66 S C 1.458 176.107 174.600 0.082 0.000 0.997 66 S CA 1.308 59.543 58.200 0.059 0.000 0.949 66 S CB -0.530 62.703 63.200 0.054 0.000 0.766 66 S HN 2.007 nan 8.310 nan 0.000 0.517 67 G N 0.172 109.025 108.800 0.087 0.000 2.131 67 G HA2 -0.232 3.733 3.960 0.008 0.000 0.223 67 G HA3 -0.232 3.733 3.960 0.008 0.000 0.223 67 G C -0.256 174.704 174.900 0.100 0.000 0.990 67 G CA 0.027 45.170 45.100 0.071 0.000 0.671 67 G HN 0.637 nan 8.290 nan 0.000 0.521 68 F N 1.119 121.059 119.950 -0.017 0.000 2.420 68 F HA 0.568 5.099 4.527 0.008 0.000 0.342 68 F C 0.994 176.770 175.800 -0.039 0.000 1.113 68 F CA 0.244 58.230 58.000 -0.022 0.000 1.059 68 F CB 1.460 40.453 39.000 -0.012 0.000 1.128 68 F HN 1.313 nan 8.300 nan 0.000 0.475 69 A N 3.896 126.453 122.820 -0.438 0.000 2.745 69 A HA -0.303 4.022 4.320 0.008 0.000 0.296 69 A C 1.426 178.936 177.584 -0.123 0.000 1.500 69 A CA 1.431 53.295 52.037 -0.287 0.000 0.766 69 A CB -2.387 16.525 19.000 -0.147 0.000 1.030 69 A HN 0.971 nan 8.150 nan 0.000 0.489 70 E N 0.307 120.449 120.200 -0.096 0.000 2.058 70 E HA -0.214 4.141 4.350 0.008 0.000 0.194 70 E C 2.372 178.938 176.600 -0.056 0.000 0.997 70 E CA 1.738 58.109 56.400 -0.048 0.000 0.801 70 E CB -0.177 29.503 29.700 -0.034 0.000 0.746 70 E HN 1.178 nan 8.360 nan 0.000 0.450 71 S N 0.693 116.344 115.700 -0.081 0.000 2.402 71 S HA -0.141 4.334 4.470 0.008 0.000 0.229 71 S C 2.026 176.575 174.600 -0.084 0.000 1.021 71 S CA 0.686 58.842 58.200 -0.074 0.000 0.974 71 S CB -0.235 62.912 63.200 -0.089 0.000 0.800 71 S HN 0.165 nan 8.310 nan 0.000 0.484 72 L N 1.041 122.183 121.223 -0.135 0.000 2.109 72 L HA 0.297 4.641 4.340 0.008 0.000 0.207 72 L C 1.062 177.876 176.870 -0.092 0.000 1.086 72 L CA 1.300 56.037 54.840 -0.172 0.000 0.760 72 L CB -0.379 41.512 42.059 -0.280 0.000 0.910 72 L HN 0.332 nan 8.230 nan 0.000 0.437 73 L N 1.248 122.388 121.223 -0.137 0.000 2.533 73 L HA 0.104 4.448 4.340 0.008 0.000 0.239 73 L C -0.253 176.644 176.870 0.045 0.000 1.376 73 L CA -0.400 54.372 54.840 -0.113 0.000 1.240 73 L CB -1.065 40.938 42.059 -0.093 0.000 1.487 73 L HN 0.146 nan 8.230 nan 0.000 0.419 74 D N 2.897 123.368 120.400 0.118 0.000 2.382 74 D HA 0.047 4.692 4.640 0.008 0.000 0.259 74 D C -1.101 175.250 176.300 0.084 0.000 1.224 74 D CA -1.893 52.180 54.000 0.121 0.000 0.894 74 D CB 1.331 42.263 40.800 0.220 0.000 1.127 74 D HN 0.092 nan 8.370 nan 0.000 0.487 75 P HA -0.129 nan 4.420 nan 0.000 0.222 75 P C 1.015 178.340 177.300 0.042 0.000 1.147 75 P CA 0.745 63.875 63.100 0.051 0.000 0.790 75 P CB 0.052 31.782 31.700 0.049 0.000 0.780 76 A N 0.051 122.899 122.820 0.047 0.000 2.084 76 A HA -0.142 4.183 4.320 0.008 0.000 0.221 76 A C 2.226 179.841 177.584 0.053 0.000 1.161 76 A CA 1.147 53.207 52.037 0.037 0.000 0.653 76 A CB -1.522 17.498 19.000 0.033 0.000 0.802 76 A HN 0.198 nan 8.150 nan 0.000 0.457 77 L N -0.618 120.613 121.223 0.013 0.000 2.395 77 L HA -0.047 4.298 4.340 0.008 0.000 0.218 77 L C 0.410 177.314 176.870 0.057 0.000 1.130 77 L CA -0.120 54.717 54.840 -0.005 0.000 0.826 77 L CB -0.613 41.200 42.059 -0.410 0.000 0.941 77 L HN 0.393 nan 8.230 nan 0.000 0.451 78 N N 0.751 119.476 118.700 0.043 0.000 2.294 78 N HA -0.089 4.656 4.740 0.008 0.000 0.263 78 N C 0.729 176.298 175.510 0.099 0.000 1.281 78 N CA -0.123 53.005 53.050 0.129 0.000 0.846 78 N CB 0.527 39.070 38.487 0.094 0.000 1.061 78 N HN 0.142 nan 8.380 nan 0.000 0.478 79 R N 2.042 122.634 120.500 0.154 0.000 2.344 79 R HA 0.113 4.458 4.340 0.008 0.000 0.209 79 R C 1.595 177.913 176.300 0.029 0.000 0.886 79 R CA 0.146 56.219 56.100 -0.046 0.000 1.040 79 R CB -0.427 29.672 30.300 -0.335 0.000 1.114 79 R HN 0.584 nan 8.270 nan 0.000 0.547 80 A N 1.875 124.762 122.820 0.112 0.000 1.877 80 A HA -0.154 4.171 4.320 0.008 0.000 0.216 80 A C 1.884 179.636 177.584 0.280 0.000 1.186 80 A CA 1.298 53.424 52.037 0.148 0.000 0.620 80 A CB -0.164 18.860 19.000 0.040 0.000 0.822 80 A HN 0.168 nan 8.150 nan 0.000 0.443 81 E N -0.257 120.059 120.200 0.193 0.000 2.107 81 E HA -0.083 4.272 4.350 0.008 0.000 0.191 81 E C 2.155 178.833 176.600 0.131 0.000 0.982 81 E CA 1.136 57.650 56.400 0.191 0.000 0.809 81 E CB -0.451 29.325 29.700 0.126 0.000 0.756 81 E HN 0.393 nan 8.360 nan 0.000 0.459 82 V N 1.816 121.773 119.914 0.072 0.000 2.332 82 V HA -0.240 3.884 4.120 0.008 0.000 0.248 82 V C 2.397 178.508 176.094 0.029 0.000 1.055 82 V CA 1.279 63.594 62.300 0.024 0.000 1.038 82 V CB -0.428 31.362 31.823 -0.055 0.000 0.651 82 V HN 0.174 nan 8.190 nan 0.000 0.450 83 L N 0.574 121.834 121.223 0.062 0.000 2.056 83 L HA -0.029 4.316 4.340 0.008 0.000 0.207 83 L C 2.514 179.319 176.870 -0.108 0.000 1.078 83 L CA 2.259 57.093 54.840 -0.011 0.000 0.749 83 L CB -1.294 40.784 42.059 0.032 0.000 0.901 83 L HN 0.266 nan 8.230 nan 0.000 0.433 84 A N -0.593 122.251 122.820 0.041 0.000 1.908 84 A HA -0.233 4.091 4.320 0.008 0.000 0.218 84 A C 2.420 180.019 177.584 0.026 0.000 1.181 84 A CA 1.738 53.772 52.037 -0.005 0.000 0.627 84 A CB -0.485 18.656 19.000 0.234 0.000 0.818 84 A HN 0.463 nan 8.150 nan 0.000 0.445 85 R N -0.522 119.997 120.500 0.032 0.000 2.075 85 R HA -0.110 4.235 4.340 0.008 0.000 0.232 85 R C 1.617 177.895 176.300 -0.036 0.000 1.126 85 R CA 1.373 57.486 56.100 0.023 0.000 0.963 85 R CB -0.447 29.872 30.300 0.031 0.000 0.858 85 R HN 0.472 nan 8.270 nan 0.000 0.435 86 D N 0.940 121.292 120.400 -0.080 0.000 2.123 86 D HA -0.152 4.493 4.640 0.008 0.000 0.196 86 D C 1.978 178.143 176.300 -0.225 0.000 0.992 86 D CA 1.135 55.072 54.000 -0.105 0.000 0.833 86 D CB -0.174 40.566 40.800 -0.099 0.000 0.954 86 D HN 0.169 nan 8.370 nan 0.000 0.455 87 L N 0.687 121.641 121.223 -0.448 0.000 2.141 87 L HA -0.141 4.204 4.340 0.008 0.000 0.209 87 L C 1.938 178.470 176.870 -0.563 0.000 1.094 87 L CA 0.809 55.157 54.840 -0.820 0.000 0.763 87 L CB -0.239 40.724 42.059 -1.827 0.000 0.908 87 L HN -0.094 nan 8.230 nan 0.000 0.437 88 D N 0.464 120.785 120.400 -0.132 0.000 2.123 88 D HA -0.180 4.465 4.640 0.008 0.000 0.196 88 D C 2.179 178.494 176.300 0.025 0.000 0.992 88 D CA 1.284 55.367 54.000 0.139 0.000 0.833 88 D CB -0.005 40.892 40.800 0.162 0.000 0.954 88 D HN 0.307 nan 8.370 nan 0.000 0.455 89 K N 0.100 120.486 120.400 -0.023 0.000 2.031 89 K HA -0.006 4.319 4.320 0.008 0.000 0.205 89 K C 2.413 179.000 176.600 -0.023 0.000 1.049 89 K CA 0.495 56.775 56.287 -0.011 0.000 0.939 89 K CB -0.174 32.325 32.500 -0.002 0.000 0.717 89 K HN 0.113 nan 8.250 nan 0.000 0.438 90 L N 1.422 122.604 121.223 -0.068 0.000 2.017 90 L HA -0.201 4.143 4.340 0.008 0.000 0.208 90 L C 2.014 178.848 176.870 -0.060 0.000 1.073 90 L CA 1.099 55.904 54.840 -0.058 0.000 0.745 90 L CB -0.418 41.571 42.059 -0.118 0.000 0.894 90 L HN 0.250 nan 8.230 nan 0.000 0.432 91 N N -0.372 118.270 118.700 -0.096 0.000 2.409 91 N HA -0.051 4.693 4.740 0.008 0.000 0.179 91 N C 1.519 177.046 175.510 0.028 0.000 1.032 91 N CA 1.202 54.237 53.050 -0.026 0.000 0.898 91 N CB 0.413 38.901 38.487 0.002 0.000 0.971 91 N HN 0.463 nan 8.380 nan 0.000 0.441 92 G N 0.496 109.315 108.800 0.031 0.000 2.176 92 G HA2 -0.268 3.696 3.960 0.008 0.000 0.253 92 G HA3 -0.268 3.696 3.960 0.008 0.000 0.253 92 G C 0.112 175.041 174.900 0.048 0.000 0.979 92 G CA 0.782 45.903 45.100 0.034 0.000 0.641 92 G HN 0.708 nan 8.290 nan 0.000 0.530 93 S N -1.837 113.915 115.700 0.086 0.000 2.643 93 S HA 0.721 5.196 4.470 0.008 0.000 0.270 93 S C 0.718 175.390 174.600 0.121 0.000 1.166 93 S CA 0.758 59.000 58.200 0.071 0.000 0.815 93 S CB 1.157 64.378 63.200 0.036 0.000 1.139 93 S HN 1.467 nan 8.310 nan 0.000 0.472 94 S N -0.438 115.259 115.700 -0.005 0.000 2.556 94 S HA 0.247 4.722 4.470 0.008 0.000 0.216 94 S C 0.308 174.634 174.600 -0.456 0.000 0.970 94 S CA -0.315 57.799 58.200 -0.144 0.000 0.912 94 S CB -0.273 62.845 63.200 -0.136 0.000 0.790 94 S HN 0.657 nan 8.310 nan 0.000 0.504 95 E N 1.344 121.385 120.200 -0.265 0.000 2.463 95 E HA 0.066 4.421 4.350 0.008 0.000 0.193 95 E C 1.192 177.656 176.600 -0.227 0.000 1.041 95 E CA -0.135 56.102 56.400 -0.272 0.000 0.879 95 E CB -0.265 29.359 29.700 -0.126 0.000 0.997 95 E HN 0.862 nan 8.360 nan 0.000 0.478 96 W N 1.078 122.297 121.300 -0.135 0.000 2.364 96 W HA -0.100 4.563 4.660 0.005 0.000 0.281 96 W C 1.241 177.659 176.519 -0.168 0.000 1.219 96 W CA 0.204 57.461 57.345 -0.147 0.000 1.220 96 W CB -0.959 28.389 29.460 -0.187 0.000 1.127 96 W HN 0.016 nan 8.180 nan 0.000 0.556 97 R N 1.369 121.373 120.500 -0.827 0.000 2.120 97 R HA -0.145 4.200 4.340 0.008 0.000 0.234 97 R C 2.652 178.775 176.300 -0.296 0.000 1.123 97 R CA 2.383 58.000 56.100 -0.805 0.000 0.975 97 R CB -0.551 29.103 30.300 -1.076 0.000 0.866 97 R HN 0.272 nan 8.270 nan 0.000 0.446 98 S N 0.191 115.757 115.700 -0.224 0.000 2.446 98 S HA -0.069 4.406 4.470 0.008 0.000 0.225 98 S C 1.986 176.562 174.600 -0.041 0.000 1.016 98 S CA 0.377 58.512 58.200 -0.109 0.000 0.943 98 S CB 0.055 63.192 63.200 -0.104 0.000 0.786 98 S HN 0.287 nan 8.310 nan 0.000 0.508 99 R N 1.755 122.244 120.500 -0.018 0.000 2.080 99 R HA 0.198 4.543 4.340 0.008 0.000 0.222 99 R C 1.116 177.444 176.300 0.048 0.000 1.107 99 R CA 0.673 56.785 56.100 0.021 0.000 0.980 99 R CB -0.509 29.813 30.300 0.037 0.000 0.879 99 R HN 0.663 nan 8.270 nan 0.000 0.439 100 I N -0.015 120.606 120.570 0.086 0.000 2.692 100 I HA 0.229 4.404 4.170 0.008 0.000 0.284 100 I C -0.389 175.788 176.117 0.101 0.000 1.159 100 I CA 0.021 61.389 61.300 0.113 0.000 1.423 100 I CB 1.440 39.553 38.000 0.187 0.000 1.380 100 I HN -0.086 nan 8.210 nan 0.000 0.580 101 T N 3.971 118.575 114.554 0.083 0.000 2.900 101 T HA 0.650 5.004 4.350 0.008 0.000 0.303 101 T C -0.542 174.197 174.700 0.065 0.000 1.142 101 T CA -0.326 61.816 62.100 0.071 0.000 1.007 101 T CB 1.443 70.339 68.868 0.046 0.000 1.156 101 T HN 0.968 nan 8.240 nan 0.000 0.490 102 A N 2.783 125.637 122.820 0.057 0.000 2.488 102 A HA 0.532 4.857 4.320 0.008 0.000 0.249 102 A C 0.928 178.537 177.584 0.042 0.000 1.083 102 A CA 0.089 52.156 52.037 0.051 0.000 0.768 102 A CB -0.348 18.673 19.000 0.034 0.000 1.017 102 A HN 1.142 nan 8.150 nan 0.000 0.496 103 S N 2.883 118.611 115.700 0.045 0.000 2.596 103 S HA 0.255 4.729 4.470 0.008 0.000 0.260 103 S C -1.744 172.877 174.600 0.036 0.000 1.336 103 S CA -0.447 57.774 58.200 0.035 0.000 0.993 103 S CB 0.194 63.413 63.200 0.030 0.000 0.923 103 S HN 0.453 nan 8.310 nan 0.000 0.567 104 P HA -0.050 nan 4.420 nan 0.000 0.215 104 P C 1.608 178.933 177.300 0.043 0.000 1.153 104 P CA 2.002 65.121 63.100 0.031 0.000 0.853 104 P CB -0.288 31.428 31.700 0.026 0.000 0.788 105 A N -0.711 122.138 122.820 0.048 0.000 1.902 105 A HA -0.153 4.172 4.320 0.008 0.000 0.217 105 A C 2.323 179.954 177.584 0.078 0.000 1.181 105 A CA 1.779 53.859 52.037 0.071 0.000 0.623 105 A CB -1.692 17.335 19.000 0.046 0.000 0.818 105 A HN 0.038 nan 8.150 nan 0.000 0.443 106 V N 0.189 120.154 119.914 0.084 0.000 2.427 106 V HA -0.246 3.879 4.120 0.008 0.000 0.248 106 V C 2.392 178.504 176.094 0.029 0.000 1.051 106 V CA 1.818 64.188 62.300 0.116 0.000 1.048 106 V CB -0.667 31.249 31.823 0.156 0.000 0.666 106 V HN 0.566 nan 8.190 nan 0.000 0.456 107 I N 0.204 120.784 120.570 0.017 0.000 2.163 107 I HA -0.271 3.904 4.170 0.008 0.000 0.243 107 I C 2.321 178.412 176.117 -0.043 0.000 1.085 107 I CA 1.751 63.043 61.300 -0.014 0.000 1.347 107 I CB -0.483 37.518 38.000 0.002 0.000 1.044 107 I HN 0.329 nan 8.210 nan 0.000 0.408 108 D N -0.039 120.351 120.400 -0.017 0.000 2.117 108 D HA -0.230 4.415 4.640 0.008 0.000 0.197 108 D C 1.968 178.075 176.300 -0.322 0.000 0.987 108 D CA 1.285 55.267 54.000 -0.029 0.000 0.829 108 D CB -0.385 40.509 40.800 0.156 0.000 0.961 108 D HN 0.297 nan 8.370 nan 0.000 0.460 109 Y N 1.665 121.551 120.300 -0.691 0.000 2.145 109 Y HA -0.152 4.402 4.550 0.007 0.000 0.286 109 Y C 2.290 177.797 175.900 -0.654 0.000 1.145 109 Y CA 0.559 57.962 58.100 -1.162 0.000 1.148 109 Y CB -0.682 37.325 38.460 -0.755 0.000 0.981 109 Y HN -0.200 nan 8.280 nan 0.000 0.507 110 V N 1.121 120.855 119.914 -0.300 0.000 2.343 110 V HA -0.311 3.813 4.120 0.008 0.000 0.247 110 V C 2.210 178.169 176.094 -0.226 0.000 1.051 110 V CA 2.024 64.152 62.300 -0.287 0.000 1.036 110 V CB -0.702 31.008 31.823 -0.189 0.000 0.654 110 V HN 0.384 nan 8.190 nan 0.000 0.451 111 N N 0.236 118.831 118.700 -0.174 0.000 2.104 111 N HA -0.198 4.546 4.740 0.008 0.000 0.190 111 N C 1.960 177.397 175.510 -0.122 0.000 1.024 111 N CA 1.460 54.440 53.050 -0.118 0.000 0.853 111 N CB -0.483 37.964 38.487 -0.067 0.000 1.008 111 N HN 0.326 nan 8.380 nan 0.000 0.424 112 R N 1.194 121.592 120.500 -0.171 0.000 2.075 112 R HA 0.096 4.441 4.340 0.008 0.000 0.232 112 R C 2.122 178.312 176.300 -0.184 0.000 1.126 112 R CA 0.996 57.027 56.100 -0.114 0.000 0.963 112 R CB -0.816 29.448 30.300 -0.060 0.000 0.858 112 R HN 0.237 nan 8.270 nan 0.000 0.435 113 L N 0.248 121.292 121.223 -0.298 0.000 2.083 113 L HA -0.144 4.201 4.340 0.008 0.000 0.209 113 L C 2.257 179.006 176.870 -0.201 0.000 1.083 113 L CA 1.748 56.391 54.840 -0.328 0.000 0.752 113 L CB -0.452 41.365 42.059 -0.402 0.000 0.899 113 L HN 0.327 nan 8.230 nan 0.000 0.433 114 E N -0.221 119.880 120.200 -0.165 0.000 2.106 114 E HA -0.258 4.097 4.350 0.008 0.000 0.192 114 E C 2.020 178.573 176.600 -0.080 0.000 0.984 114 E CA 0.949 57.282 56.400 -0.112 0.000 0.806 114 E CB -0.017 29.623 29.700 -0.100 0.000 0.750 114 E HN 0.466 nan 8.360 nan 0.000 0.458 115 E N 0.979 121.137 120.200 -0.071 0.000 2.085 115 E HA -0.204 4.151 4.350 0.008 0.000 0.194 115 E C 2.055 178.633 176.600 -0.036 0.000 0.994 115 E CA 0.909 57.285 56.400 -0.039 0.000 0.801 115 E CB -0.002 29.688 29.700 -0.016 0.000 0.743 115 E HN 0.223 nan 8.360 nan 0.000 0.453 116 I N 0.524 121.061 120.570 -0.056 0.000 2.252 116 I HA -0.256 3.918 4.170 0.008 0.000 0.245 116 I C 2.854 178.939 176.117 -0.053 0.000 1.102 116 I CA 0.947 62.218 61.300 -0.048 0.000 1.385 116 I CB -0.325 37.627 38.000 -0.081 0.000 1.064 116 I HN 0.129 nan 8.210 nan 0.000 0.414 117 R N 1.086 121.547 120.500 -0.065 0.000 2.080 117 R HA -0.221 4.124 4.340 0.008 0.000 0.236 117 R C 1.731 178.007 176.300 -0.041 0.000 1.137 117 R CA 2.284 58.354 56.100 -0.051 0.000 0.943 117 R CB -0.249 30.016 30.300 -0.058 0.000 0.846 117 R HN 0.288 nan 8.270 nan 0.000 0.431 118 D N 0.088 120.464 120.400 -0.040 0.000 2.224 118 D HA -0.077 4.568 4.640 0.008 0.000 0.205 118 D C 1.141 177.424 176.300 -0.029 0.000 0.965 118 D CA 0.783 54.765 54.000 -0.031 0.000 0.852 118 D CB -0.260 40.523 40.800 -0.029 0.000 0.947 118 D HN 0.256 nan 8.370 nan 0.000 0.494 119 N N 0.221 118.903 118.700 -0.030 0.000 2.398 119 N HA -0.037 4.708 4.740 0.008 0.000 0.188 119 N C 0.176 175.659 175.510 -0.045 0.000 1.122 119 N CA 0.090 53.122 53.050 -0.031 0.000 0.866 119 N CB 0.741 39.215 38.487 -0.020 0.000 0.970 119 N HN -0.138 nan 8.380 nan 0.000 0.462 120 V N 1.628 121.513 119.914 -0.049 0.000 5.578 120 V HA -0.239 3.886 4.120 0.008 0.000 0.275 120 V C 0.107 176.130 176.094 -0.119 0.000 0.642 120 V CA 0.613 62.873 62.300 -0.068 0.000 0.613 120 V CB -1.654 30.138 31.823 -0.051 0.000 0.301 120 V HN 0.315 nan 8.190 nan 0.000 0.782 121 D N 1.418 121.757 120.400 -0.101 0.000 2.435 121 D HA 0.391 5.036 4.640 0.008 0.000 0.230 121 D C 1.371 177.540 176.300 -0.219 0.000 1.215 121 D CA 0.774 54.706 54.000 -0.113 0.000 0.947 121 D CB 1.081 41.890 40.800 0.015 0.000 1.048 121 D HN 0.383 nan 8.370 nan 0.000 0.512 122 G N 4.401 112.875 108.800 -0.543 0.000 2.480 122 G HA2 -0.206 3.759 3.960 0.008 0.000 0.216 122 G HA3 -0.206 3.759 3.960 0.008 0.000 0.216 122 G C -0.759 173.819 174.900 -0.536 0.000 1.200 122 G CA 0.357 44.833 45.100 -1.039 0.000 0.782 122 G HN 0.432 nan 8.290 nan 0.000 0.554 123 P HA -0.081 nan 4.420 nan 0.000 0.216 123 P C 2.185 179.520 177.300 0.059 0.000 1.153 123 P CA 2.161 65.300 63.100 0.066 0.000 0.858 123 P CB -0.173 31.632 31.700 0.174 0.000 0.789 124 A N -0.269 122.576 122.820 0.042 0.000 1.930 124 A HA -0.148 4.177 4.320 0.008 0.000 0.217 124 A C 2.145 179.824 177.584 0.158 0.000 1.175 124 A CA 1.121 53.168 52.037 0.016 0.000 0.627 124 A CB -1.647 17.362 19.000 0.016 0.000 0.815 124 A HN 0.133 nan 8.150 nan 0.000 0.443 125 L N 0.369 121.652 121.223 0.100 0.000 2.017 125 L HA -0.130 4.215 4.340 0.008 0.000 0.208 125 L C 2.398 179.414 176.870 0.244 0.000 1.073 125 L CA 2.168 57.098 54.840 0.151 0.000 0.745 125 L CB -0.927 41.174 42.059 0.070 0.000 0.894 125 L HN 0.263 nan 8.230 nan 0.000 0.432 126 V N 0.849 120.886 119.914 0.204 0.000 2.332 126 V HA -0.313 3.812 4.120 0.008 0.000 0.248 126 V C 3.043 179.298 176.094 0.268 0.000 1.055 126 V CA 1.674 64.118 62.300 0.240 0.000 1.038 126 V CB -1.278 30.672 31.823 0.212 0.000 0.651 126 V HN 0.611 nan 8.190 nan 0.000 0.450 127 A N -0.988 121.928 122.820 0.161 0.000 1.892 127 A HA -0.298 4.027 4.320 0.008 0.000 0.218 127 A C 2.144 179.773 177.584 0.075 0.000 1.188 127 A CA 2.164 54.241 52.037 0.066 0.000 0.631 127 A CB -0.853 18.109 19.000 -0.062 0.000 0.822 127 A HN 0.689 nan 8.150 nan 0.000 0.447 128 H N -2.237 116.909 119.070 0.127 0.000 2.423 128 H HA -0.110 4.451 4.556 0.008 0.000 0.297 128 H C 2.097 177.504 175.328 0.132 0.000 1.075 128 H CA 1.528 57.630 56.048 0.089 0.000 1.342 128 H CB -0.259 29.554 29.762 0.085 0.000 1.395 128 H HN 0.710 nan 8.280 nan 0.000 0.530 129 H N 0.224 119.482 119.070 0.313 0.000 2.326 129 H HA -0.174 4.387 4.556 0.008 0.000 0.301 129 H C 2.183 177.781 175.328 0.449 0.000 1.081 129 H CA 1.633 57.956 56.048 0.458 0.000 1.334 129 H CB -0.227 29.826 29.762 0.486 0.000 1.385 129 H HN 0.331 nan 8.280 nan 0.000 0.504 130 Y N 1.235 121.780 120.300 0.409 0.000 2.097 130 Y HA -0.243 4.312 4.550 0.008 0.000 0.282 130 Y C 2.596 178.513 175.900 0.028 0.000 1.152 130 Y CA 1.980 60.264 58.100 0.308 0.000 1.136 130 Y CB -0.653 37.968 38.460 0.268 0.000 0.975 130 Y HN -0.038 nan 8.280 nan 0.000 0.498 131 V N 1.061 120.930 119.914 -0.075 0.000 2.255 131 V HA -0.307 3.818 4.120 0.008 0.000 0.247 131 V C 2.581 178.458 176.094 -0.363 0.000 1.051 131 V CA 2.243 64.246 62.300 -0.495 0.000 1.018 131 V CB -0.597 30.750 31.823 -0.793 0.000 0.641 131 V HN 0.341 nan 8.190 nan 0.000 0.445 132 R N -0.882 119.456 120.500 -0.269 0.000 2.055 132 R HA -0.063 4.282 4.340 0.008 0.000 0.228 132 R C 2.208 178.389 176.300 -0.198 0.000 1.143 132 R CA 1.746 57.694 56.100 -0.253 0.000 0.945 132 R CB -1.050 28.949 30.300 -0.502 0.000 0.841 132 R HN 0.570 nan 8.270 nan 0.000 0.429 133 Y N 0.499 120.744 120.300 -0.092 0.000 2.263 133 Y HA -0.081 4.475 4.550 0.009 0.000 0.292 133 Y C 2.179 177.903 175.900 -0.294 0.000 1.130 133 Y CA 0.422 58.426 58.100 -0.159 0.000 1.179 133 Y CB -0.580 37.674 38.460 -0.343 0.000 0.998 133 Y HN -0.053 nan 8.280 nan 0.000 0.532 134 L N 0.096 121.151 121.223 -0.281 0.000 2.083 134 L HA -0.045 4.300 4.340 0.008 0.000 0.209 134 L C 2.356 179.115 176.870 -0.186 0.000 1.083 134 L CA 1.958 56.569 54.840 -0.381 0.000 0.752 134 L CB -1.207 40.532 42.059 -0.532 0.000 0.899 134 L HN 0.224 nan 8.230 nan 0.000 0.433 135 G N -1.107 107.617 108.800 -0.127 0.000 2.421 135 G HA2 -0.275 3.690 3.960 0.008 0.000 0.216 135 G HA3 -0.275 3.690 3.960 0.008 0.000 0.216 135 G C 1.276 176.258 174.900 0.136 0.000 1.171 135 G CA 0.850 45.972 45.100 0.037 0.000 0.775 135 G HN 0.397 nan 8.290 nan 0.000 0.543 136 D N 0.613 121.110 120.400 0.162 0.000 2.104 136 D HA -0.079 4.566 4.640 0.008 0.000 0.194 136 D C 2.633 179.060 176.300 0.210 0.000 0.994 136 D CA 0.601 54.753 54.000 0.254 0.000 0.830 136 D CB -0.363 40.589 40.800 0.253 0.000 0.959 136 D HN 0.303 nan 8.370 nan 0.000 0.452 137 L N 0.466 121.694 121.223 0.008 0.000 2.093 137 L HA -0.122 4.223 4.340 0.008 0.000 0.208 137 L C 2.488 179.361 176.870 0.004 0.000 1.085 137 L CA 0.831 55.600 54.840 -0.118 0.000 0.755 137 L CB -0.165 41.711 42.059 -0.306 0.000 0.904 137 L HN -0.070 nan 8.230 nan 0.000 0.435 138 S N -0.555 115.162 115.700 0.029 0.000 2.356 138 S HA -0.006 4.469 4.470 0.008 0.000 0.219 138 S C 1.725 176.380 174.600 0.091 0.000 1.036 138 S CA 1.188 59.420 58.200 0.055 0.000 0.965 138 S CB -0.128 63.105 63.200 0.056 0.000 0.864 138 S HN 0.534 nan 8.310 nan 0.000 0.471 139 G N 0.067 108.946 108.800 0.133 0.000 3.192 139 G HA2 0.364 4.329 3.960 0.008 0.000 0.239 139 G HA3 0.364 4.329 3.960 0.008 0.000 0.239 139 G C 1.135 176.132 174.900 0.161 0.000 1.084 139 G CA 0.451 45.635 45.100 0.140 0.000 0.784 139 G HN 0.497 nan 8.290 nan 0.000 0.540 140 G N 0.978 109.916 108.800 0.230 0.000 2.421 140 G HA2 -0.196 3.768 3.960 0.008 0.000 0.216 140 G HA3 -0.196 3.768 3.960 0.008 0.000 0.216 140 G C 1.731 176.693 174.900 0.104 0.000 1.171 140 G CA 0.840 46.145 45.100 0.341 0.000 0.775 140 G HN 0.323 nan 8.290 nan 0.000 0.543 141 Q N 0.312 120.170 119.800 0.098 0.000 2.181 141 Q HA -0.050 4.295 4.340 0.008 0.000 0.205 141 Q C 2.912 178.880 176.000 -0.054 0.000 0.980 141 Q CA 0.855 56.672 55.803 0.024 0.000 0.862 141 Q CB -0.938 27.828 28.738 0.047 0.000 0.905 141 Q HN 0.418 nan 8.270 nan 0.000 0.429 142 V N 1.115 121.009 119.914 -0.035 0.000 2.261 142 V HA -0.233 3.892 4.120 0.008 0.000 0.246 142 V C 2.333 178.353 176.094 -0.124 0.000 1.047 142 V CA 1.517 63.783 62.300 -0.057 0.000 1.015 142 V CB -0.539 31.279 31.823 -0.009 0.000 0.642 142 V HN 0.263 nan 8.190 nan 0.000 0.446 143 I N 0.408 120.886 120.570 -0.154 0.000 2.226 143 I HA -0.241 3.934 4.170 0.008 0.000 0.245 143 I C 2.714 178.554 176.117 -0.461 0.000 1.100 143 I CA 1.482 62.633 61.300 -0.248 0.000 1.374 143 I CB -0.707 37.184 38.000 -0.182 0.000 1.057 143 I HN 0.303 nan 8.210 nan 0.000 0.413 144 A N 1.018 123.448 122.820 -0.651 0.000 1.883 144 A HA -0.290 4.035 4.320 0.008 0.000 0.217 144 A C 2.348 179.761 177.584 -0.285 0.000 1.186 144 A CA 2.180 53.912 52.037 -0.508 0.000 0.624 144 A CB -0.591 18.233 19.000 -0.293 0.000 0.822 144 A HN 0.299 nan 8.150 nan 0.000 0.444 145 R N -0.722 119.647 120.500 -0.218 0.000 2.081 145 R HA -0.075 4.270 4.340 0.008 0.000 0.235 145 R C 1.979 178.131 176.300 -0.247 0.000 1.131 145 R CA 2.024 58.012 56.100 -0.187 0.000 0.960 145 R CB -0.543 29.671 30.300 -0.143 0.000 0.856 145 R HN 0.442 nan 8.270 nan 0.000 0.436 146 M N -0.415 119.030 119.600 -0.257 0.000 2.159 146 M HA -0.087 4.397 4.480 0.008 0.000 0.263 146 M C 1.822 177.928 176.300 -0.323 0.000 1.063 146 M CA 1.368 56.486 55.300 -0.304 0.000 1.110 146 M CB -0.667 31.840 32.600 -0.156 0.000 1.374 146 M HN 0.151 nan 8.290 nan 0.000 0.411 147 M N -0.231 119.191 119.600 -0.296 0.000 2.229 147 M HA -0.122 4.362 4.480 0.008 0.000 0.264 147 M C 2.007 178.173 176.300 -0.223 0.000 1.063 147 M CA 1.376 56.505 55.300 -0.286 0.000 1.114 147 M CB -1.250 30.966 32.600 -0.640 0.000 1.387 147 M HN 0.375 nan 8.290 nan 0.000 0.420 148 Q N -0.488 119.177 119.800 -0.226 0.000 2.049 148 Q HA -0.135 4.210 4.340 0.008 0.000 0.198 148 Q C 2.242 178.119 176.000 -0.204 0.000 0.971 148 Q CA 1.186 56.889 55.803 -0.167 0.000 0.833 148 Q CB -0.202 28.452 28.738 -0.140 0.000 0.896 148 Q HN 0.489 nan 8.270 nan 0.000 0.434 149 R N -0.175 120.140 120.500 -0.308 0.000 2.075 149 R HA -0.149 4.196 4.340 0.008 0.000 0.232 149 R C 1.832 177.886 176.300 -0.411 0.000 1.126 149 R CA 1.357 57.229 56.100 -0.380 0.000 0.963 149 R CB 0.066 30.052 30.300 -0.523 0.000 0.858 149 R HN 0.323 nan 8.270 nan 0.000 0.435 150 H N -1.638 117.161 119.070 -0.453 0.000 2.486 150 H HA 0.035 4.596 4.556 0.009 0.000 0.287 150 H C 0.597 175.495 175.328 -0.717 0.000 1.010 150 H CA 1.041 56.649 56.048 -0.733 0.000 1.324 150 H CB 0.317 29.323 29.762 -1.260 0.000 1.446 150 H HN 0.345 nan 8.280 nan 0.000 0.537 151 Y N -1.216 119.089 120.300 0.007 0.000 2.527 151 Y HA 0.306 4.862 4.550 0.010 0.000 0.247 151 Y C 1.517 177.398 175.900 -0.032 0.000 1.138 151 Y CA -0.012 58.079 58.100 -0.015 0.000 1.228 151 Y CB 1.094 39.534 38.460 -0.032 0.000 1.252 151 Y HN 0.165 nan 8.280 nan 0.000 0.531 152 G N 1.441 110.257 108.800 0.026 0.000 2.225 152 G HA2 -0.295 3.670 3.960 0.008 0.000 0.267 152 G HA3 -0.295 3.670 3.960 0.008 0.000 0.267 152 G C -0.011 174.899 174.900 0.016 0.000 1.024 152 G CA 0.279 45.382 45.100 0.006 0.000 0.784 152 G HN 0.151 nan 8.290 nan 0.000 0.507 153 V N 0.854 120.772 119.914 0.007 0.000 2.585 153 V HA 0.172 4.297 4.120 0.008 0.000 0.296 153 V C 1.052 177.149 176.094 0.006 0.000 1.035 153 V CA -0.073 62.237 62.300 0.015 0.000 1.084 153 V CB 1.227 33.028 31.823 -0.037 0.000 0.953 153 V HN 0.504 nan 8.190 nan 0.000 0.483 154 D N 8.167 128.584 120.400 0.028 0.000 2.487 154 D HA 0.032 4.677 4.640 0.008 0.000 0.243 154 D C -1.137 175.177 176.300 0.023 0.000 1.154 154 D CA -1.623 52.388 54.000 0.019 0.000 0.876 154 D CB 1.470 42.285 40.800 0.024 0.000 1.161 154 D HN 0.262 nan 8.370 nan 0.000 0.478 155 P HA -0.149 nan 4.420 nan 0.000 0.221 155 P C 0.781 178.092 177.300 0.017 0.000 1.145 155 P CA 0.972 64.075 63.100 0.006 0.000 0.795 155 P CB 0.255 31.942 31.700 -0.020 0.000 0.775 156 E N -0.412 119.794 120.200 0.011 0.000 2.338 156 E HA -0.019 4.336 4.350 0.008 0.000 0.197 156 E C 1.461 178.083 176.600 0.035 0.000 1.007 156 E CA 0.654 57.060 56.400 0.011 0.000 0.849 156 E CB -0.170 29.532 29.700 0.003 0.000 0.774 156 E HN 0.213 nan 8.360 nan 0.000 0.506 157 A N 0.465 123.322 122.820 0.061 0.000 2.415 157 A HA 0.192 4.516 4.320 0.008 0.000 0.248 157 A C 1.112 178.801 177.584 0.175 0.000 1.299 157 A CA -0.104 51.986 52.037 0.089 0.000 0.899 157 A CB 0.054 19.109 19.000 0.091 0.000 0.997 157 A HN 0.083 nan 8.150 nan 0.000 0.506 158 L N -1.025 120.305 121.223 0.179 0.000 3.202 158 L HA 0.231 4.576 4.340 0.008 0.000 0.278 158 L C 1.955 178.972 176.870 0.245 0.000 1.268 158 L CA 0.102 55.132 54.840 0.317 0.000 1.034 158 L CB 0.430 42.670 42.059 0.302 0.000 1.407 158 L HN 0.402 nan 8.230 nan 0.000 0.581 159 G N 0.526 109.403 108.800 0.128 0.000 2.475 159 G HA2 -0.351 3.613 3.960 0.008 0.000 0.220 159 G HA3 -0.351 3.613 3.960 0.008 0.000 0.220 159 G C 1.350 176.236 174.900 -0.024 0.000 1.125 159 G CA 0.630 45.771 45.100 0.068 0.000 0.755 159 G HN 0.430 nan 8.290 nan 0.000 0.565 160 F N 0.570 120.383 119.950 -0.229 0.000 2.192 160 F HA -0.126 4.407 4.527 0.010 0.000 0.301 160 F C 1.966 177.402 175.800 -0.607 0.000 1.079 160 F CA 1.232 58.934 58.000 -0.496 0.000 1.303 160 F CB -0.049 38.561 39.000 -0.650 0.000 1.024 160 F HN 0.255 nan 8.300 nan 0.000 0.494 161 Y N -2.176 118.066 120.300 -0.096 0.000 2.466 161 Y HA 0.082 4.636 4.550 0.007 0.000 0.272 161 Y C 0.197 176.026 175.900 -0.119 0.000 1.169 161 Y CA 0.069 58.111 58.100 -0.096 0.000 1.285 161 Y CB -0.303 38.236 38.460 0.132 0.000 1.078 161 Y HN 0.032 nan 8.280 nan 0.000 0.523 162 H N -0.598 118.321 119.070 -0.251 0.000 2.481 162 H HA 0.366 4.927 4.556 0.008 0.000 0.333 162 H C -1.624 173.440 175.328 -0.440 0.000 1.066 162 H CA -1.548 54.392 56.048 -0.180 0.000 1.209 162 H CB 0.336 30.053 29.762 -0.075 0.000 1.445 162 H HN -0.096 nan 8.280 nan 0.000 0.488 163 F N 3.646 123.219 119.950 -0.629 0.000 2.293 163 F HA 0.186 4.718 4.527 0.008 0.000 0.370 163 F C 0.667 176.066 175.800 -0.669 0.000 1.090 163 F CA -0.638 57.031 58.000 -0.553 0.000 1.133 163 F CB 0.732 39.483 39.000 -0.414 0.000 1.360 163 F HN 0.562 nan 8.300 nan 0.000 0.489 164 E N 1.822 121.715 120.200 -0.511 0.000 2.414 164 E HA 0.280 4.635 4.350 0.008 0.000 0.263 164 E C 1.244 177.787 176.600 -0.094 0.000 1.000 164 E CA 0.992 57.243 56.400 -0.248 0.000 0.914 164 E CB 0.640 30.310 29.700 -0.050 0.000 0.948 164 E HN 0.941 nan 8.360 nan 0.000 0.444 165 G N 4.210 112.990 108.800 -0.034 0.000 2.234 165 G HA2 -0.293 3.672 3.960 0.008 0.000 0.260 165 G HA3 -0.293 3.672 3.960 0.008 0.000 0.260 165 G C 0.380 175.271 174.900 -0.015 0.000 0.987 165 G CA 0.258 45.355 45.100 -0.005 0.000 0.625 165 G HN 0.590 nan 8.290 nan 0.000 0.532 166 I N 2.006 122.536 120.570 -0.067 0.000 2.294 166 I HA 0.413 4.588 4.170 0.008 0.000 0.295 166 I C 1.828 177.932 176.117 -0.021 0.000 1.098 166 I CA 0.127 61.372 61.300 -0.092 0.000 1.277 166 I CB 1.014 38.816 38.000 -0.330 0.000 1.434 166 I HN 0.201 nan 8.210 nan 0.000 0.498 167 A N 5.340 128.177 122.820 0.028 0.000 1.902 167 A HA -0.026 4.299 4.320 0.008 0.000 0.217 167 A C 1.441 179.054 177.584 0.048 0.000 1.181 167 A CA 1.686 53.749 52.037 0.044 0.000 0.623 167 A CB -0.205 18.824 19.000 0.050 0.000 0.818 167 A HN 0.631 nan 8.150 nan 0.000 0.443 168 K N -0.337 120.096 120.400 0.055 0.000 2.668 168 K HA 0.676 5.001 4.320 0.008 0.000 0.246 168 K C 0.212 176.855 176.600 0.071 0.000 0.976 168 K CA -0.295 56.028 56.287 0.059 0.000 0.902 168 K CB 0.081 32.618 32.500 0.061 0.000 1.172 168 K HN 0.205 nan 8.250 nan 0.000 0.452 169 L N 0.436 121.687 121.223 0.046 0.000 2.083 169 L HA -0.187 4.158 4.340 0.008 0.000 0.209 169 L C 2.676 179.593 176.870 0.078 0.000 1.083 169 L CA 1.727 56.588 54.840 0.035 0.000 0.752 169 L CB -0.046 42.019 42.059 0.010 0.000 0.899 169 L HN 0.837 nan 8.230 nan 0.000 0.433 170 K N 0.426 120.866 120.400 0.067 0.000 1.991 170 K HA -0.169 4.156 4.320 0.008 0.000 0.212 170 K C 1.861 178.508 176.600 0.077 0.000 1.049 170 K CA 1.853 58.179 56.287 0.065 0.000 0.932 170 K CB -0.656 31.875 32.500 0.051 0.000 0.717 170 K HN 0.013 nan 8.250 nan 0.000 0.441 171 V N 0.383 120.345 119.914 0.079 0.000 2.287 171 V HA -0.270 3.855 4.120 0.008 0.000 0.248 171 V C 2.151 178.297 176.094 0.088 0.000 1.053 171 V CA 2.193 64.536 62.300 0.072 0.000 1.027 171 V CB -0.677 31.187 31.823 0.068 0.000 0.646 171 V HN 0.394 nan 8.190 nan 0.000 0.447 172 Y N 0.932 121.235 120.300 0.005 0.000 2.145 172 Y HA -0.248 4.307 4.550 0.008 0.000 0.286 172 Y C 2.552 178.473 175.900 0.036 0.000 1.145 172 Y CA 1.984 60.085 58.100 0.002 0.000 1.148 172 Y CB -0.114 38.312 38.460 -0.058 0.000 0.981 172 Y HN 0.172 nan 8.280 nan 0.000 0.507 173 K N -0.302 120.210 120.400 0.187 0.000 2.057 173 K HA -0.175 4.150 4.320 0.008 0.000 0.207 173 K C 1.628 178.302 176.600 0.123 0.000 1.049 173 K CA 1.537 57.906 56.287 0.136 0.000 0.931 173 K CB -0.197 32.356 32.500 0.088 0.000 0.714 173 K HN 0.316 nan 8.250 nan 0.000 0.440 174 D N 1.040 121.488 120.400 0.080 0.000 2.117 174 D HA -0.137 4.508 4.640 0.008 0.000 0.197 174 D C 1.729 178.049 176.300 0.033 0.000 0.987 174 D CA 1.190 55.227 54.000 0.061 0.000 0.829 174 D CB -0.055 40.770 40.800 0.043 0.000 0.961 174 D HN 0.293 nan 8.370 nan 0.000 0.460 175 E N -0.625 119.563 120.200 -0.021 0.000 2.150 175 E HA -0.174 4.181 4.350 0.008 0.000 0.193 175 E C 1.898 178.442 176.600 -0.094 0.000 0.985 175 E CA 0.357 56.706 56.400 -0.085 0.000 0.814 175 E CB -0.141 29.465 29.700 -0.157 0.000 0.752 175 E HN 0.370 nan 8.360 nan 0.000 0.466 176 Y N 1.852 122.027 120.300 -0.208 0.000 2.145 176 Y HA -0.200 4.355 4.550 0.008 0.000 0.286 176 Y C 2.224 178.124 175.900 -0.000 0.000 1.145 176 Y CA 1.624 59.652 58.100 -0.120 0.000 1.148 176 Y CB 0.088 38.517 38.460 -0.052 0.000 0.981 176 Y HN -0.168 nan 8.280 nan 0.000 0.507 177 R N -0.106 120.518 120.500 0.207 0.000 2.096 177 R HA -0.154 4.191 4.340 0.008 0.000 0.235 177 R C 2.145 178.453 176.300 0.014 0.000 1.127 177 R CA 1.404 57.589 56.100 0.142 0.000 0.968 177 R CB -0.213 30.192 30.300 0.176 0.000 0.861 177 R HN 0.350 nan 8.270 nan 0.000 0.440 178 E N 0.892 121.083 120.200 -0.014 0.000 2.106 178 E HA -0.158 4.197 4.350 0.008 0.000 0.192 178 E C 1.781 178.327 176.600 -0.090 0.000 0.984 178 E CA 1.212 57.586 56.400 -0.043 0.000 0.806 178 E CB 0.076 29.753 29.700 -0.038 0.000 0.750 178 E HN 0.304 nan 8.360 nan 0.000 0.458 179 K N 0.396 120.710 120.400 -0.144 0.000 2.057 179 K HA -0.070 4.255 4.320 0.008 0.000 0.207 179 K C 2.382 178.861 176.600 -0.202 0.000 1.049 179 K CA 0.761 56.932 56.287 -0.194 0.000 0.931 179 K CB -0.166 32.174 32.500 -0.268 0.000 0.714 179 K HN 0.078 nan 8.250 nan 0.000 0.440 180 L N 1.328 122.418 121.223 -0.222 0.000 2.012 180 L HA -0.254 4.091 4.340 0.008 0.000 0.210 180 L C 1.936 178.748 176.870 -0.096 0.000 1.073 180 L CA 1.151 55.898 54.840 -0.156 0.000 0.748 180 L CB -0.603 41.400 42.059 -0.094 0.000 0.891 180 L HN 0.254 nan 8.230 nan 0.000 0.431 181 N N 0.360 119.019 118.700 -0.069 0.000 2.223 181 N HA -0.175 4.570 4.740 0.008 0.000 0.185 181 N C 1.271 176.745 175.510 -0.060 0.000 1.016 181 N CA 1.332 54.353 53.050 -0.048 0.000 0.863 181 N CB -0.515 37.954 38.487 -0.030 0.000 0.983 181 N HN 0.504 nan 8.380 nan 0.000 0.429 182 N N -0.232 118.419 118.700 -0.081 0.000 2.336 182 N HA 0.141 4.886 4.740 0.008 0.000 0.189 182 N C -0.354 175.092 175.510 -0.107 0.000 1.113 182 N CA -0.225 52.774 53.050 -0.085 0.000 0.858 182 N CB 0.459 38.894 38.487 -0.087 0.000 0.970 182 N HN 0.085 nan 8.380 nan 0.000 0.471 183 L N 2.106 123.256 121.223 -0.122 0.000 2.462 183 L HA 0.133 4.478 4.340 0.008 0.000 0.272 183 L C 0.867 177.667 176.870 -0.116 0.000 1.166 183 L CA -0.212 54.535 54.840 -0.155 0.000 0.880 183 L CB 0.164 42.131 42.059 -0.152 0.000 1.142 183 L HN 0.247 nan 8.230 nan 0.000 0.473 184 E N 6.561 126.681 120.200 -0.134 0.000 2.166 184 E HA 0.502 4.857 4.350 0.008 0.000 0.279 184 E C -0.735 175.835 176.600 -0.050 0.000 1.095 184 E CA -0.191 56.159 56.400 -0.083 0.000 0.888 184 E CB 0.301 29.953 29.700 -0.080 0.000 1.041 184 E HN 0.545 nan 8.360 nan 0.000 0.414 185 L N 2.125 123.343 121.223 -0.009 0.000 2.408 185 L HA 0.520 4.865 4.340 0.008 0.000 0.268 185 L C 0.755 177.645 176.870 0.033 0.000 0.986 185 L CA -1.183 53.681 54.840 0.040 0.000 0.820 185 L CB 2.462 44.554 42.059 0.055 0.000 1.303 185 L HN 0.652 nan 8.230 nan 0.000 0.411 186 S N -0.446 115.282 115.700 0.046 0.000 2.608 186 S HA 0.101 4.576 4.470 0.008 0.000 0.261 186 S C 0.519 175.139 174.600 0.032 0.000 1.314 186 S CA -0.532 57.687 58.200 0.031 0.000 0.992 186 S CB 0.964 64.182 63.200 0.030 0.000 0.935 186 S HN 0.626 nan 8.310 nan 0.000 0.564 187 D N 1.476 121.889 120.400 0.023 0.000 2.149 187 D HA -0.030 4.615 4.640 0.008 0.000 0.198 187 D C 2.420 178.739 176.300 0.032 0.000 0.990 187 D CA 1.960 55.973 54.000 0.023 0.000 0.839 187 D CB -0.946 39.863 40.800 0.015 0.000 0.948 187 D HN 0.888 nan 8.370 nan 0.000 0.460 188 E N 1.114 121.330 120.200 0.028 0.000 2.051 188 E HA -0.230 4.125 4.350 0.008 0.000 0.192 188 E C 1.992 178.626 176.600 0.056 0.000 0.991 188 E CA 1.427 57.844 56.400 0.027 0.000 0.799 188 E CB -0.958 28.744 29.700 0.002 0.000 0.748 188 E HN 0.451 nan 8.360 nan 0.000 0.449 189 Q N -0.934 118.905 119.800 0.065 0.000 2.084 189 Q HA -0.102 4.243 4.340 0.008 0.000 0.202 189 Q C 2.539 178.618 176.000 0.132 0.000 0.978 189 Q CA 1.471 57.342 55.803 0.113 0.000 0.844 189 Q CB -0.102 28.712 28.738 0.128 0.000 0.898 189 Q HN 0.497 nan 8.270 nan 0.000 0.426 190 R N 0.657 121.208 120.500 0.086 0.000 2.073 190 R HA -0.162 4.183 4.340 0.008 0.000 0.234 190 R C 1.871 178.204 176.300 0.055 0.000 1.134 190 R CA 1.254 57.390 56.100 0.060 0.000 0.952 190 R CB 0.125 30.445 30.300 0.034 0.000 0.850 190 R HN 0.164 nan 8.270 nan 0.000 0.433 191 E N -0.376 119.862 120.200 0.063 0.000 2.153 191 E HA -0.214 4.141 4.350 0.008 0.000 0.194 191 E C 1.780 178.433 176.600 0.088 0.000 0.988 191 E CA 1.249 57.684 56.400 0.059 0.000 0.811 191 E CB -0.395 29.337 29.700 0.052 0.000 0.746 191 E HN 0.507 nan 8.360 nan 0.000 0.466 192 H N 0.756 119.832 119.070 0.010 0.000 2.326 192 H HA 0.008 4.569 4.556 0.008 0.000 0.301 192 H C 2.183 177.520 175.328 0.015 0.000 1.081 192 H CA 1.462 57.517 56.048 0.012 0.000 1.334 192 H CB -0.359 29.409 29.762 0.010 0.000 1.385 192 H HN 0.113 nan 8.280 nan 0.000 0.504 193 L N -0.311 120.913 121.223 0.003 0.000 1.989 193 L HA -0.180 4.165 4.340 0.008 0.000 0.211 193 L C 2.212 179.036 176.870 -0.077 0.000 1.071 193 L CA 1.525 56.335 54.840 -0.050 0.000 0.749 193 L CB -0.379 41.694 42.059 0.022 0.000 0.890 193 L HN 0.332 nan 8.230 nan 0.000 0.431 194 L N 0.287 121.484 121.223 -0.044 0.000 2.013 194 L HA -0.288 4.057 4.340 0.008 0.000 0.212 194 L C 3.192 180.034 176.870 -0.046 0.000 1.073 194 L CA 2.086 56.899 54.840 -0.045 0.000 0.753 194 L CB -1.110 40.936 42.059 -0.021 0.000 0.890 194 L HN 0.331 nan 8.230 nan 0.000 0.432 195 K N 0.176 120.547 120.400 -0.048 0.000 2.057 195 K HA -0.244 4.081 4.320 0.008 0.000 0.207 195 K C 1.929 178.473 176.600 -0.094 0.000 1.049 195 K CA 1.898 58.152 56.287 -0.054 0.000 0.931 195 K CB -0.859 31.620 32.500 -0.034 0.000 0.714 195 K HN 0.349 nan 8.250 nan 0.000 0.440 196 E N 0.065 120.176 120.200 -0.149 0.000 2.106 196 E HA 0.021 4.376 4.350 0.008 0.000 0.192 196 E C 2.150 178.625 176.600 -0.209 0.000 0.984 196 E CA 1.334 57.633 56.400 -0.169 0.000 0.806 196 E CB -0.299 29.283 29.700 -0.197 0.000 0.750 196 E HN 0.521 nan 8.360 nan 0.000 0.458 197 A N -0.477 122.249 122.820 -0.157 0.000 1.902 197 A HA -0.175 4.150 4.320 0.008 0.000 0.217 197 A C 2.432 179.998 177.584 -0.031 0.000 1.181 197 A CA 2.007 53.963 52.037 -0.136 0.000 0.623 197 A CB -1.021 17.951 19.000 -0.047 0.000 0.818 197 A HN 0.337 nan 8.150 nan 0.000 0.443 198 T N 0.269 114.839 114.554 0.026 0.000 2.708 198 T HA -0.131 4.224 4.350 0.008 0.000 0.266 198 T C 1.529 176.201 174.700 -0.048 0.000 1.037 198 T CA 1.626 63.770 62.100 0.074 0.000 1.146 198 T CB -0.452 68.432 68.868 0.027 0.000 0.865 198 T HN 0.481 nan 8.240 nan 0.000 0.435 199 D N 1.290 121.594 120.400 -0.160 0.000 2.123 199 D HA -0.047 4.597 4.640 0.008 0.000 0.196 199 D C 2.297 178.359 176.300 -0.397 0.000 0.992 199 D CA 1.249 55.056 54.000 -0.322 0.000 0.833 199 D CB -0.493 40.146 40.800 -0.268 0.000 0.954 199 D HN 0.416 nan 8.370 nan 0.000 0.455 200 A N 0.158 122.784 122.820 -0.323 0.000 1.877 200 A HA -0.146 4.179 4.320 0.008 0.000 0.216 200 A C 2.175 179.521 177.584 -0.397 0.000 1.186 200 A CA 0.971 52.774 52.037 -0.391 0.000 0.620 200 A CB -1.096 17.457 19.000 -0.746 0.000 0.822 200 A HN 0.187 nan 8.150 nan 0.000 0.443 201 F N -0.076 119.736 119.950 -0.230 0.000 2.126 201 F HA -0.215 4.316 4.527 0.007 0.000 0.299 201 F C 2.466 178.166 175.800 -0.167 0.000 1.096 201 F CA 1.478 59.372 58.000 -0.178 0.000 1.255 201 F CB -0.382 38.556 39.000 -0.104 0.000 0.997 201 F HN 0.045 nan 8.300 nan 0.000 0.479 202 V N -0.256 119.641 119.914 -0.030 0.000 2.287 202 V HA -0.341 3.784 4.120 0.008 0.000 0.248 202 V C 2.095 178.058 176.094 -0.218 0.000 1.053 202 V CA 1.897 64.123 62.300 -0.123 0.000 1.027 202 V CB -0.869 30.806 31.823 -0.246 0.000 0.646 202 V HN 0.254 nan 8.190 nan 0.000 0.447 203 F N 0.452 120.201 119.950 -0.335 0.000 2.120 203 F HA -0.214 4.317 4.527 0.007 0.000 0.300 203 F C 2.572 178.005 175.800 -0.612 0.000 1.095 203 F CA 1.769 59.445 58.000 -0.540 0.000 1.249 203 F CB -0.423 37.975 39.000 -1.003 0.000 0.995 203 F HN 0.210 nan 8.300 nan 0.000 0.480 204 N N -0.844 117.574 118.700 -0.470 0.000 2.188 204 N HA -0.222 4.523 4.740 0.008 0.000 0.184 204 N C 1.833 177.033 175.510 -0.515 0.000 1.018 204 N CA 1.136 53.841 53.050 -0.574 0.000 0.858 204 N CB -0.566 37.636 38.487 -0.475 0.000 0.989 204 N HN 0.295 nan 8.380 nan 0.000 0.426 205 H N 1.927 120.846 119.070 -0.251 0.000 2.319 205 H HA -0.049 4.511 4.556 0.008 0.000 0.299 205 H C 1.688 176.991 175.328 -0.042 0.000 1.092 205 H CA 1.748 57.782 56.048 -0.024 0.000 1.302 205 H CB -0.016 29.771 29.762 0.041 0.000 1.373 205 H HN 0.319 nan 8.280 nan 0.000 0.497 206 Q N -0.578 119.207 119.800 -0.024 0.000 2.172 206 Q HA -0.052 4.293 4.340 0.008 0.000 0.200 206 Q C 2.649 178.631 176.000 -0.030 0.000 0.964 206 Q CA 1.132 56.902 55.803 -0.056 0.000 0.855 206 Q CB 0.196 28.900 28.738 -0.057 0.000 0.918 206 Q HN 0.247 nan 8.270 nan 0.000 0.444 207 V N 0.532 120.378 119.914 -0.115 0.000 2.282 207 V HA -0.275 3.849 4.120 0.008 0.000 0.249 207 V C 1.863 177.929 176.094 -0.047 0.000 1.057 207 V CA 1.851 64.087 62.300 -0.105 0.000 1.032 207 V CB -0.604 31.111 31.823 -0.180 0.000 0.645 207 V HN 0.284 nan 8.190 nan 0.000 0.447 208 F N 0.810 120.798 119.950 0.063 0.000 2.171 208 F HA -0.059 4.472 4.527 0.007 0.000 0.300 208 F C 2.434 178.233 175.800 -0.002 0.000 1.090 208 F CA 0.850 58.862 58.000 0.019 0.000 1.293 208 F CB -1.495 37.657 39.000 0.252 0.000 1.013 208 F HN 0.111 nan 8.300 nan 0.000 0.486 209 A N 0.003 122.979 122.820 0.259 0.000 1.933 209 A HA -0.176 4.149 4.320 0.008 0.000 0.218 209 A C 2.009 179.635 177.584 0.070 0.000 1.175 209 A CA 1.983 54.120 52.037 0.166 0.000 0.628 209 A CB -0.808 18.249 19.000 0.094 0.000 0.814 209 A HN 0.252 nan 8.150 nan 0.000 0.444 210 D N 0.050 120.464 120.400 0.023 0.000 2.097 210 D HA -0.098 4.547 4.640 0.008 0.000 0.195 210 D C 1.914 178.181 176.300 -0.055 0.000 0.989 210 D CA 0.964 54.960 54.000 -0.006 0.000 0.827 210 D CB -0.369 40.428 40.800 -0.005 0.000 0.966 210 D HN 0.433 nan 8.370 nan 0.000 0.456 211 L N 0.204 121.322 121.223 -0.176 0.000 2.083 211 L HA -0.074 4.271 4.340 0.008 0.000 0.209 211 L C 2.279 179.009 176.870 -0.232 0.000 1.083 211 L CA 1.370 55.971 54.840 -0.399 0.000 0.752 211 L CB -0.353 41.075 42.059 -1.052 0.000 0.899 211 L HN 0.094 nan 8.230 nan 0.000 0.433 212 G N -0.859 107.918 108.800 -0.039 0.000 2.985 212 G HA2 -0.076 3.889 3.960 0.008 0.000 0.209 212 G HA3 -0.076 3.889 3.960 0.008 0.000 0.209 212 G C 0.646 175.639 174.900 0.155 0.000 1.165 212 G CA -0.358 44.898 45.100 0.261 0.000 0.776 212 G HN 0.119 nan 8.290 nan 0.000 0.541 213 K N 0.771 121.222 120.400 0.085 0.000 2.436 213 K HA 0.370 4.694 4.320 0.008 0.000 0.282 213 K C 1.376 178.015 176.600 0.064 0.000 1.044 213 K CA 0.784 57.112 56.287 0.067 0.000 1.028 213 K CB 0.106 32.631 32.500 0.043 0.000 0.919 213 K HN 0.191 nan 8.250 nan 0.000 0.474 214 G N 3.216 112.053 108.800 0.062 0.000 2.168 214 G HA2 -0.283 3.682 3.960 0.008 0.000 0.263 214 G HA3 -0.283 3.682 3.960 0.008 0.000 0.263 214 G C 0.239 175.174 174.900 0.059 0.000 0.977 214 G CA 0.235 45.366 45.100 0.052 0.000 0.659 214 G HN 0.496 nan 8.290 nan 0.000 0.533 215 L N 0.000 121.271 121.223 0.080 0.000 2.949 215 L HA 0.000 4.345 4.340 0.008 0.000 0.249 215 L CA 0.000 54.889 54.840 0.082 0.000 0.813 215 L CB 0.000 42.133 42.059 0.124 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502