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 1g0t_1_B DATA FIRST_RESID 1 DATA SEQUENCE DDAAIQQTLA KMGIKSSDIQ PAPVAGMKTV LTNSGVLYIT DDGKHIIQGP DATA SEQUENCE MYDVSGTAPV NVTNKMLLKQ LNALEKEMIV YKAPQEKHVI TVFTDITCGY DATA SEQUENCE SHKLHEQMAD YNALGITVRY LAFPRQGLDS DAEKEMKAIW cAKDKNKAFD DATA SEQUENCE DVMAGKSVAP AScDVDIADH YALGVQLGVS GTPAVVLSNG TLVPGYQPPK DATA SEQUENCE EMKEFLDEHQ KMTSGK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.012 0.000 2.045 1 D CA 0.000 54.008 54.000 0.014 0.000 0.868 1 D CB 0.000 40.809 40.800 0.015 0.000 0.688 2 D N 0.805 121.211 120.400 0.010 0.000 2.203 2 D HA -0.155 4.485 4.640 0.000 0.000 0.199 2 D C 1.959 178.262 176.300 0.005 0.000 0.997 2 D CA 1.448 55.452 54.000 0.007 0.000 0.863 2 D CB 0.174 40.978 40.800 0.006 0.000 0.928 2 D HN 0.533 nan 8.370 nan 0.000 0.458 3 A N 1.113 123.936 122.820 0.006 0.000 1.834 3 A HA -0.071 4.249 4.320 0.000 0.000 0.216 3 A C 2.364 179.950 177.584 0.003 0.000 1.203 3 A CA 2.577 54.617 52.037 0.004 0.000 0.621 3 A CB -1.153 17.850 19.000 0.005 0.000 0.841 3 A HN 0.241 nan 8.150 nan 0.000 0.446 4 A N -0.456 122.367 122.820 0.005 0.000 1.978 4 A HA -0.112 4.208 4.320 0.000 0.000 0.220 4 A C 2.123 179.710 177.584 0.004 0.000 1.170 4 A CA 1.608 53.648 52.037 0.005 0.000 0.636 4 A CB -0.706 18.299 19.000 0.008 0.000 0.810 4 A HN 0.538 nan 8.150 nan 0.000 0.448 5 I N -0.631 119.943 120.570 0.006 0.000 2.226 5 I HA -0.324 3.846 4.170 0.000 0.000 0.245 5 I C 2.756 178.871 176.117 -0.002 0.000 1.100 5 I CA 1.597 62.900 61.300 0.005 0.000 1.374 5 I CB -0.405 37.599 38.000 0.007 0.000 1.057 5 I HN 0.482 nan 8.210 nan 0.000 0.413 6 Q N 0.009 119.807 119.800 -0.002 0.000 2.172 6 Q HA -0.194 4.146 4.340 0.000 0.000 0.200 6 Q C 2.243 178.239 176.000 -0.006 0.000 0.964 6 Q CA 0.939 56.739 55.803 -0.005 0.000 0.855 6 Q CB -0.047 28.688 28.738 -0.004 0.000 0.918 6 Q HN 0.527 nan 8.270 nan 0.000 0.444 7 Q N -0.103 119.694 119.800 -0.005 0.000 2.084 7 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 7 Q C 2.083 178.078 176.000 -0.009 0.000 0.978 7 Q CA 1.567 57.367 55.803 -0.006 0.000 0.844 7 Q CB -0.557 28.178 28.738 -0.005 0.000 0.898 7 Q HN 0.374 nan 8.270 nan 0.000 0.426 8 T N 2.231 116.779 114.554 -0.010 0.000 2.674 8 T HA -0.074 4.276 4.350 0.000 0.000 0.265 8 T C 2.137 176.828 174.700 -0.014 0.000 1.039 8 T CA 0.948 63.040 62.100 -0.014 0.000 1.150 8 T CB -0.330 68.530 68.868 -0.014 0.000 0.864 8 T HN 0.162 nan 8.240 nan 0.000 0.427 9 L N 0.816 122.031 121.223 -0.013 0.000 2.127 9 L HA -0.118 4.223 4.340 0.000 0.000 0.211 9 L C 3.038 179.900 176.870 -0.013 0.000 1.089 9 L CA 1.145 55.976 54.840 -0.015 0.000 0.757 9 L CB -0.750 41.299 42.059 -0.016 0.000 0.899 9 L HN 0.259 nan 8.230 nan 0.000 0.434 10 A N -0.298 122.515 122.820 -0.011 0.000 1.873 10 A HA -0.150 4.170 4.320 0.000 0.000 0.215 10 A C 2.007 179.585 177.584 -0.011 0.000 1.186 10 A CA 1.236 53.267 52.037 -0.010 0.000 0.616 10 A CB -0.269 18.726 19.000 -0.008 0.000 0.823 10 A HN 0.150 nan 8.150 nan 0.000 0.442 11 K N -0.610 119.783 120.400 -0.011 0.000 2.665 11 K HA 0.128 4.448 4.320 0.000 0.000 0.196 11 K C 0.500 177.092 176.600 -0.013 0.000 1.021 11 K CA 0.611 56.891 56.287 -0.012 0.000 1.066 11 K CB -0.293 32.199 32.500 -0.013 0.000 0.849 11 K HN 0.637 nan 8.250 nan 0.000 0.500 12 M N -1.660 117.932 119.600 -0.013 0.000 2.241 12 M HA 0.124 4.604 4.480 0.000 0.000 0.374 12 M C 0.403 176.696 176.300 -0.012 0.000 0.922 12 M CA 0.014 55.306 55.300 -0.013 0.000 1.031 12 M CB 1.336 33.928 32.600 -0.015 0.000 1.864 12 M HN 0.169 nan 8.290 nan 0.000 0.636 13 G N 2.775 111.568 108.800 -0.012 0.000 2.314 13 G HA2 -0.232 3.728 3.960 0.000 0.000 0.292 13 G HA3 -0.232 3.728 3.960 0.000 0.000 0.292 13 G C -0.361 174.531 174.900 -0.013 0.000 1.059 13 G CA 0.152 45.246 45.100 -0.011 0.000 0.982 13 G HN 0.516 nan 8.290 nan 0.000 0.505 14 I N -0.534 120.027 120.570 -0.015 0.000 2.466 14 I HA 0.397 4.567 4.170 0.000 0.000 0.289 14 I C 0.187 176.293 176.117 -0.018 0.000 1.026 14 I CA -0.856 60.433 61.300 -0.018 0.000 1.078 14 I CB 2.083 40.071 38.000 -0.021 0.000 1.249 14 I HN 0.043 nan 8.210 nan 0.000 0.429 15 K N 4.066 124.455 120.400 -0.019 0.000 2.185 15 K HA 0.435 4.756 4.320 0.000 0.000 0.269 15 K C -0.365 176.223 176.600 -0.021 0.000 0.987 15 K CA -0.273 56.004 56.287 -0.017 0.000 0.865 15 K CB 1.695 34.187 32.500 -0.013 0.000 1.090 15 K HN 0.590 nan 8.250 nan 0.000 0.450 16 S N 1.565 117.254 115.700 -0.019 0.000 2.586 16 S HA 0.140 4.610 4.470 0.000 0.000 0.274 16 S C 0.595 175.185 174.600 -0.017 0.000 1.281 16 S CA -0.303 57.883 58.200 -0.022 0.000 1.035 16 S CB 1.428 64.616 63.200 -0.020 0.000 0.962 16 S HN 0.711 nan 8.310 nan 0.000 0.512 17 S N 1.885 117.573 115.700 -0.019 0.000 2.741 17 S HA 0.281 4.751 4.470 0.000 0.000 0.245 17 S C -0.743 173.852 174.600 -0.008 0.000 1.083 17 S CA -0.073 58.121 58.200 -0.011 0.000 0.873 17 S CB 0.091 63.285 63.200 -0.010 0.000 0.814 17 S HN 0.819 nan 8.310 nan 0.000 0.476 18 D N 0.332 120.723 120.400 -0.016 0.000 2.891 18 D HA 0.386 5.026 4.640 0.000 0.000 0.224 18 D C -1.517 174.771 176.300 -0.021 0.000 1.321 18 D CA -0.219 53.774 54.000 -0.012 0.000 0.929 18 D CB 1.145 41.940 40.800 -0.008 0.000 1.551 18 D HN 0.264 nan 8.370 nan 0.000 0.574 19 I N 3.500 124.063 120.570 -0.012 0.000 2.382 19 I HA 0.312 4.482 4.170 0.000 0.000 0.285 19 I C -0.289 175.827 176.117 -0.000 0.000 1.007 19 I CA -0.696 60.597 61.300 -0.012 0.000 1.142 19 I CB 1.461 39.456 38.000 -0.008 0.000 1.289 19 I HN 0.132 nan 8.210 nan 0.000 0.453 20 Q N 6.561 126.363 119.800 0.004 0.000 2.387 20 Q HA 0.524 4.865 4.340 0.000 0.000 0.273 20 Q C -2.568 173.450 176.000 0.029 0.000 1.089 20 Q CA -2.276 53.537 55.803 0.016 0.000 0.824 20 Q CB 2.135 30.884 28.738 0.018 0.000 1.367 20 Q HN 0.230 nan 8.270 nan 0.000 0.443 21 P HA 0.091 nan 4.420 nan 0.000 0.267 21 P C -1.010 176.322 177.300 0.053 0.000 1.205 21 P CA 0.255 63.377 63.100 0.038 0.000 0.765 21 P CB 0.552 32.268 31.700 0.028 0.000 0.828 22 A N 6.277 129.141 122.820 0.073 0.000 2.304 22 A HA 0.380 4.701 4.320 0.000 0.000 0.271 22 A C -1.316 176.297 177.584 0.049 0.000 1.091 22 A CA -1.185 50.910 52.037 0.097 0.000 0.812 22 A CB -0.707 18.388 19.000 0.158 0.000 1.056 22 A HN 0.414 nan 8.150 nan 0.000 0.489 23 P HA -0.040 nan 4.420 nan 0.000 0.223 23 P C -0.183 177.115 177.300 -0.004 0.000 1.144 23 P CA 0.868 63.971 63.100 0.006 0.000 0.783 23 P CB -0.032 31.663 31.700 -0.009 0.000 0.771 24 V N 0.079 119.989 119.914 -0.007 0.000 2.435 24 V HA 0.504 4.624 4.120 0.000 0.000 0.290 24 V C 0.499 176.596 176.094 0.005 0.000 1.030 24 V CA -1.542 60.751 62.300 -0.011 0.000 0.881 24 V CB 1.043 32.846 31.823 -0.033 0.000 0.983 24 V HN -0.001 nan 8.190 nan 0.000 0.445 25 A N 3.761 126.582 122.820 0.002 0.000 2.546 25 A HA 0.490 4.810 4.320 0.000 0.000 0.243 25 A C 1.514 179.104 177.584 0.010 0.000 1.063 25 A CA 0.761 52.802 52.037 0.007 0.000 0.757 25 A CB -0.511 18.491 19.000 0.002 0.000 0.991 25 A HN 2.224 nan 8.150 nan 0.000 0.503 26 G N 1.075 109.885 108.800 0.016 0.000 2.179 26 G HA2 -0.216 3.744 3.960 0.000 0.000 0.260 26 G HA3 -0.216 3.744 3.960 0.000 0.000 0.260 26 G C 0.112 175.033 174.900 0.033 0.000 0.977 26 G CA 0.694 45.807 45.100 0.021 0.000 0.641 26 G HN 0.790 nan 8.290 nan 0.000 0.533 27 M N -0.460 119.165 119.600 0.041 0.000 2.591 27 M HA 0.575 5.055 4.480 0.000 0.000 0.306 27 M C -0.362 175.986 176.300 0.080 0.000 1.190 27 M CA -0.658 54.682 55.300 0.067 0.000 0.889 27 M CB 2.399 35.045 32.600 0.076 0.000 1.728 27 M HN 0.040 nan 8.290 nan 0.000 0.458 28 K N 0.885 121.343 120.400 0.097 0.000 2.422 28 K HA 0.512 4.833 4.320 0.000 0.000 0.251 28 K C -1.094 175.565 176.600 0.099 0.000 0.933 28 K CA -0.790 55.546 56.287 0.082 0.000 0.798 28 K CB 2.326 34.852 32.500 0.043 0.000 1.238 28 K HN 0.529 nan 8.250 nan 0.000 0.428 29 T N 1.887 116.491 114.554 0.083 0.000 2.729 29 T HA 0.223 4.573 4.350 0.000 0.000 0.296 29 T C -0.178 174.462 174.700 -0.101 0.000 0.928 29 T CA -0.469 61.621 62.100 -0.017 0.000 1.045 29 T CB 0.380 69.285 68.868 0.062 0.000 0.902 29 T HN 0.184 nan 8.240 nan 0.000 0.500 30 V N 5.107 124.903 119.914 -0.197 0.000 2.448 30 V HA 0.416 4.536 4.120 0.000 0.000 0.295 30 V C -0.264 175.734 176.094 -0.160 0.000 1.025 30 V CA -1.044 61.175 62.300 -0.135 0.000 0.859 30 V CB 1.583 33.347 31.823 -0.099 0.000 0.988 30 V HN 0.652 nan 8.190 nan 0.000 0.431 31 L N 6.153 127.314 121.223 -0.103 0.000 2.264 31 L HA 0.792 5.133 4.340 0.000 0.000 0.289 31 L C 0.320 177.149 176.870 -0.068 0.000 1.044 31 L CA 0.723 55.509 54.840 -0.090 0.000 0.807 31 L CB 1.163 43.187 42.059 -0.059 0.000 1.192 31 L HN 0.960 nan 8.230 nan 0.000 0.425 32 T N 0.684 115.195 114.554 -0.072 0.000 2.887 32 T HA 0.326 4.676 4.350 0.000 0.000 0.292 32 T C 0.860 175.530 174.700 -0.050 0.000 1.087 32 T CA -0.333 61.735 62.100 -0.054 0.000 1.009 32 T CB 1.053 69.888 68.868 -0.055 0.000 1.203 32 T HN 0.622 nan 8.240 nan 0.000 0.518 33 N N 0.486 119.162 118.700 -0.040 0.000 2.519 33 N HA -0.081 4.659 4.740 0.000 0.000 0.186 33 N C 0.901 176.384 175.510 -0.045 0.000 1.062 33 N CA 0.597 53.623 53.050 -0.041 0.000 0.910 33 N CB -0.343 38.125 38.487 -0.031 0.000 0.958 33 N HN 0.442 nan 8.380 nan 0.000 0.445 34 S N -0.608 115.065 115.700 -0.044 0.000 2.572 34 S HA 0.453 4.923 4.470 0.000 0.000 0.228 34 S C 0.759 175.330 174.600 -0.048 0.000 0.963 34 S CA 0.070 58.245 58.200 -0.041 0.000 0.939 34 S CB 0.103 63.283 63.200 -0.033 0.000 0.804 34 S HN 0.884 nan 8.310 nan 0.000 0.480 35 G N 0.735 109.499 108.800 -0.059 0.000 2.566 35 G HA2 -0.137 3.823 3.960 0.000 0.000 0.599 35 G HA3 -0.137 3.823 3.960 0.000 0.000 0.599 35 G C -0.807 174.033 174.900 -0.101 0.000 1.292 35 G CA -0.944 44.115 45.100 -0.069 0.000 0.922 35 G HN 0.203 nan 8.290 nan 0.000 0.514 36 V N 1.136 120.973 119.914 -0.129 0.000 2.470 36 V HA 0.481 4.602 4.120 0.000 0.000 0.276 36 V C 0.929 176.821 176.094 -0.337 0.000 1.040 36 V CA 0.149 62.309 62.300 -0.235 0.000 1.008 36 V CB 0.469 32.145 31.823 -0.245 0.000 0.990 36 V HN 0.618 nan 8.190 nan 0.000 0.477 37 L N 5.400 126.400 121.223 -0.373 0.000 2.342 37 L HA 0.580 4.921 4.340 0.000 0.000 0.271 37 L C -1.171 175.398 176.870 -0.503 0.000 1.008 37 L CA -0.834 53.811 54.840 -0.325 0.000 0.818 37 L CB 1.900 43.878 42.059 -0.135 0.000 1.296 37 L HN 0.472 nan 8.230 nan 0.000 0.427 38 Y N 2.772 123.075 120.300 0.004 0.000 2.334 38 Y HA 0.567 5.117 4.550 0.000 0.000 0.336 38 Y C 0.002 175.915 175.900 0.021 0.000 0.960 38 Y CA -0.408 57.697 58.100 0.008 0.000 1.164 38 Y CB 1.149 39.612 38.460 0.005 0.000 1.155 38 Y HN 0.283 nan 8.280 nan 0.000 0.478 39 I N 2.782 123.419 120.570 0.113 0.000 2.569 39 I HA 0.376 4.546 4.170 0.000 0.000 0.296 39 I C 0.127 176.300 176.117 0.093 0.000 1.028 39 I CA -1.110 60.244 61.300 0.090 0.000 1.082 39 I CB 2.303 40.329 38.000 0.042 0.000 1.264 39 I HN 0.551 nan 8.210 nan 0.000 0.429 40 T N -0.662 113.953 114.554 0.101 0.000 2.860 40 T HA 0.077 4.427 4.350 0.000 0.000 0.299 40 T C 0.746 175.485 174.700 0.066 0.000 1.045 40 T CA -0.580 61.572 62.100 0.086 0.000 1.071 40 T CB 0.955 69.890 68.868 0.111 0.000 0.985 40 T HN 0.490 nan 8.240 nan 0.000 0.537 41 D N 1.502 121.933 120.400 0.052 0.000 2.149 41 D HA -0.149 4.492 4.640 0.000 0.000 0.194 41 D C 1.586 177.909 176.300 0.038 0.000 1.001 41 D CA 1.964 55.988 54.000 0.040 0.000 0.849 41 D CB -0.424 40.395 40.800 0.032 0.000 0.939 41 D HN 0.908 nan 8.370 nan 0.000 0.449 42 D N -1.065 119.363 120.400 0.047 0.000 2.349 42 D HA 0.128 4.769 4.640 0.000 0.000 0.224 42 D C 1.446 177.768 176.300 0.037 0.000 1.029 42 D CA 0.786 54.811 54.000 0.041 0.000 0.879 42 D CB -0.431 40.399 40.800 0.050 0.000 0.906 42 D HN 0.207 nan 8.370 nan 0.000 0.528 43 G N 0.539 109.366 108.800 0.044 0.000 2.203 43 G HA2 -0.409 3.552 3.960 0.000 0.000 0.263 43 G HA3 -0.409 3.552 3.960 0.000 0.000 0.263 43 G C 0.962 175.870 174.900 0.014 0.000 1.012 43 G CA 0.683 45.800 45.100 0.029 0.000 0.749 43 G HN 0.462 nan 8.290 nan 0.000 0.512 44 K N -0.996 119.424 120.400 0.033 0.000 2.262 44 K HA 0.113 4.433 4.320 0.000 0.000 0.200 44 K C 0.423 176.871 176.600 -0.254 0.000 1.049 44 K CA 0.675 56.918 56.287 -0.073 0.000 0.979 44 K CB 0.275 32.761 32.500 -0.023 0.000 0.773 44 K HN 0.654 nan 8.250 nan 0.000 0.474 45 H N -0.701 118.380 119.070 0.019 0.000 2.600 45 H HA 0.413 4.969 4.556 -0.000 0.000 0.357 45 H C -1.022 174.325 175.328 0.031 0.000 1.106 45 H CA -0.528 55.534 56.048 0.023 0.000 1.193 45 H CB 1.789 31.566 29.762 0.025 0.000 1.594 45 H HN -0.114 nan 8.280 nan 0.000 0.526 46 I N 4.087 124.735 120.570 0.130 0.000 2.418 46 I HA 0.316 4.486 4.170 0.000 0.000 0.287 46 I C -0.567 175.616 176.117 0.110 0.000 1.008 46 I CA -0.431 60.927 61.300 0.096 0.000 1.104 46 I CB 1.385 39.411 38.000 0.044 0.000 1.264 46 I HN 0.385 nan 8.210 nan 0.000 0.438 47 I N 6.061 126.713 120.570 0.138 0.000 2.354 47 I HA 0.205 4.375 4.170 0.000 0.000 0.292 47 I C 1.163 177.381 176.117 0.168 0.000 0.989 47 I CA -0.642 60.745 61.300 0.145 0.000 1.188 47 I CB 1.572 39.662 38.000 0.150 0.000 1.342 47 I HN 0.621 nan 8.210 nan 0.000 0.457 48 Q N 4.325 124.196 119.800 0.120 0.000 2.029 48 Q HA -0.092 4.248 4.340 0.000 0.000 0.209 48 Q C 1.159 177.255 176.000 0.160 0.000 0.999 48 Q CA 1.687 57.551 55.803 0.101 0.000 0.857 48 Q CB -0.261 28.522 28.738 0.074 0.000 0.926 48 Q HN 1.032 nan 8.270 nan 0.000 0.415 49 G N 0.744 109.672 108.800 0.212 0.000 2.610 49 G HA2 -0.134 3.826 3.960 0.000 0.000 0.304 49 G HA3 -0.134 3.826 3.960 0.000 0.000 0.304 49 G C -2.378 172.619 174.900 0.161 0.000 1.309 49 G CA -0.332 44.938 45.100 0.284 0.000 0.906 49 G HN 0.247 nan 8.290 nan 0.000 0.521 50 P HA 0.457 nan 4.420 nan 0.000 0.275 50 P C -0.235 177.020 177.300 -0.075 0.000 1.266 50 P CA -0.414 62.733 63.100 0.079 0.000 0.793 50 P CB 0.665 32.272 31.700 -0.155 0.000 1.074 51 M N 0.850 120.295 119.600 -0.257 0.000 2.336 51 M HA 0.374 4.855 4.480 0.000 0.000 0.342 51 M C -1.641 174.426 176.300 -0.388 0.000 1.128 51 M CA -0.695 54.342 55.300 -0.438 0.000 1.016 51 M CB 0.869 32.916 32.600 -0.922 0.000 1.665 51 M HN 0.235 nan 8.290 nan 0.000 0.445 52 Y N 1.887 122.125 120.300 -0.104 0.000 2.376 52 Y HA 0.323 4.873 4.550 0.000 0.000 0.340 52 Y C -0.287 175.579 175.900 -0.058 0.000 0.965 52 Y CA -0.893 57.175 58.100 -0.053 0.000 1.078 52 Y CB 1.254 39.694 38.460 -0.033 0.000 1.193 52 Y HN 0.542 nan 8.280 nan 0.000 0.452 53 D N 3.144 123.607 120.400 0.106 0.000 2.365 53 D HA 0.162 4.802 4.640 0.000 0.000 0.237 53 D C 0.372 176.713 176.300 0.068 0.000 1.190 53 D CA 0.028 54.060 54.000 0.053 0.000 0.867 53 D CB 1.270 42.088 40.800 0.030 0.000 1.050 53 D HN 0.479 nan 8.370 nan 0.000 0.491 54 V N 1.765 121.707 119.914 0.047 0.000 3.342 54 V HA 0.129 4.250 4.120 0.000 0.000 0.322 54 V C 0.983 177.083 176.094 0.010 0.000 1.370 54 V CA -0.204 62.111 62.300 0.025 0.000 1.170 54 V CB -0.801 31.023 31.823 0.001 0.000 1.101 54 V HN 0.500 nan 8.190 nan 0.000 0.442 55 S N 0.673 116.380 115.700 0.011 0.000 4.087 55 S HA 0.735 5.206 4.470 0.000 0.000 0.213 55 S C 0.390 174.994 174.600 0.006 0.000 1.415 55 S CA 0.365 58.568 58.200 0.005 0.000 0.893 55 S CB -0.130 63.071 63.200 0.003 0.000 1.529 55 S HN 1.268 nan 8.310 nan 0.000 0.457 56 G N 1.549 110.352 108.800 0.005 0.000 2.323 56 G HA2 0.317 4.277 3.960 0.000 0.000 0.291 56 G HA3 0.317 4.277 3.960 0.000 0.000 0.291 56 G C 0.344 175.245 174.900 0.003 0.000 1.278 56 G CA 0.029 45.132 45.100 0.005 0.000 0.860 56 G HN 0.620 nan 8.290 nan 0.000 0.504 57 T N -1.030 113.526 114.554 0.003 0.000 2.529 57 T HA 0.301 4.652 4.350 0.000 0.000 0.261 57 T C 1.278 175.978 174.700 0.001 0.000 1.110 57 T CA 2.605 64.706 62.100 0.001 0.000 1.192 57 T CB -0.547 68.322 68.868 0.001 0.000 0.864 57 T HN 2.062 nan 8.240 nan 0.000 0.407 58 A N 1.796 124.621 122.820 0.008 0.000 2.384 58 A HA 0.737 5.058 4.320 0.000 0.000 0.312 58 A C -2.866 174.735 177.584 0.028 0.000 1.113 58 A CA -2.202 49.841 52.037 0.010 0.000 0.779 58 A CB 0.732 19.739 19.000 0.012 0.000 1.307 58 A HN 0.364 nan 8.150 nan 0.000 0.436 59 P HA 0.271 nan 4.420 nan 0.000 0.265 59 P C -0.895 176.491 177.300 0.143 0.000 1.193 59 P CA 0.087 63.241 63.100 0.090 0.000 0.765 59 P CB 0.613 32.344 31.700 0.051 0.000 0.823 60 V N 4.304 124.306 119.914 0.145 0.000 2.370 60 V HA 0.187 4.308 4.120 0.000 0.000 0.283 60 V C 0.432 176.581 176.094 0.091 0.000 1.023 60 V CA -0.681 61.680 62.300 0.102 0.000 0.857 60 V CB 1.152 33.007 31.823 0.054 0.000 0.985 60 V HN 0.538 nan 8.190 nan 0.000 0.443 61 N N 4.509 123.231 118.700 0.037 0.000 2.399 61 N HA 0.078 4.818 4.740 0.000 0.000 0.259 61 N C 0.865 176.299 175.510 -0.127 0.000 1.160 61 N CA 0.162 53.105 53.050 -0.179 0.000 0.946 61 N CB 1.737 40.144 38.487 -0.132 0.000 1.156 61 N HN 0.413 nan 8.380 nan 0.000 0.489 62 V N 3.376 123.200 119.914 -0.150 0.000 2.427 62 V HA -0.185 3.935 4.120 0.000 0.000 0.248 62 V C 2.093 178.206 176.094 0.033 0.000 1.051 62 V CA 1.703 63.986 62.300 -0.028 0.000 1.048 62 V CB -0.615 31.198 31.823 -0.016 0.000 0.666 62 V HN 0.647 nan 8.190 nan 0.000 0.456 63 T N 0.338 114.900 114.554 0.013 0.000 2.746 63 T HA -0.205 4.145 4.350 0.000 0.000 0.267 63 T C 1.848 176.540 174.700 -0.013 0.000 1.039 63 T CA 1.929 64.045 62.100 0.026 0.000 1.142 63 T CB -0.437 68.432 68.868 0.002 0.000 0.866 63 T HN 0.582 nan 8.240 nan 0.000 0.444 64 N N 1.122 119.802 118.700 -0.034 0.000 2.069 64 N HA -0.130 4.611 4.740 0.000 0.000 0.191 64 N C 1.756 177.269 175.510 0.005 0.000 1.031 64 N CA 1.554 54.598 53.050 -0.011 0.000 0.852 64 N CB -0.166 38.318 38.487 -0.005 0.000 1.018 64 N HN 0.319 nan 8.380 nan 0.000 0.423 65 K N -0.558 119.845 120.400 0.005 0.000 2.032 65 K HA -0.190 4.130 4.320 0.000 0.000 0.209 65 K C 2.020 178.631 176.600 0.017 0.000 1.048 65 K CA 1.617 57.913 56.287 0.015 0.000 0.927 65 K CB -0.240 32.270 32.500 0.017 0.000 0.712 65 K HN 0.230 nan 8.250 nan 0.000 0.441 66 M N 0.870 120.480 119.600 0.016 0.000 2.117 66 M HA -0.102 4.379 4.480 0.000 0.000 0.262 66 M C 1.559 177.862 176.300 0.004 0.000 1.065 66 M CA 1.569 56.875 55.300 0.009 0.000 1.114 66 M CB -0.133 32.465 32.600 -0.004 0.000 1.361 66 M HN 0.209 nan 8.290 nan 0.000 0.408 67 L N -0.901 120.324 121.223 0.003 0.000 2.201 67 L HA -0.142 4.198 4.340 0.000 0.000 0.212 67 L C 2.150 179.036 176.870 0.027 0.000 1.105 67 L CA 0.764 55.611 54.840 0.010 0.000 0.775 67 L CB -0.598 41.465 42.059 0.006 0.000 0.913 67 L HN 0.345 nan 8.230 nan 0.000 0.440 68 L N -0.290 120.948 121.223 0.025 0.000 2.313 68 L HA -0.156 4.185 4.340 0.000 0.000 0.214 68 L C 2.584 179.469 176.870 0.025 0.000 1.119 68 L CA 0.770 55.628 54.840 0.030 0.000 0.809 68 L CB -0.351 41.724 42.059 0.028 0.000 0.933 68 L HN 0.249 nan 8.230 nan 0.000 0.449 69 K N -0.076 120.337 120.400 0.021 0.000 2.025 69 K HA -0.183 4.137 4.320 0.000 0.000 0.207 69 K C 2.144 178.756 176.600 0.020 0.000 1.049 69 K CA 1.105 57.403 56.287 0.018 0.000 0.933 69 K CB 0.140 32.649 32.500 0.015 0.000 0.714 69 K HN 0.219 nan 8.250 nan 0.000 0.438 70 Q N 0.711 120.526 119.800 0.023 0.000 2.124 70 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 70 Q C 2.179 178.200 176.000 0.034 0.000 0.977 70 Q CA 0.904 56.725 55.803 0.030 0.000 0.850 70 Q CB -0.449 28.309 28.738 0.034 0.000 0.901 70 Q HN 0.285 nan 8.270 nan 0.000 0.429 71 L N 2.066 123.312 121.223 0.038 0.000 2.046 71 L HA -0.139 4.201 4.340 0.000 0.000 0.208 71 L C 2.056 178.932 176.870 0.010 0.000 1.077 71 L CA 1.672 56.532 54.840 0.032 0.000 0.747 71 L CB -0.758 41.326 42.059 0.042 0.000 0.896 71 L HN 0.288 nan 8.230 nan 0.000 0.432 72 N N -0.351 118.357 118.700 0.014 0.000 2.166 72 N HA -0.204 4.536 4.740 0.000 0.000 0.186 72 N C 1.681 177.196 175.510 0.009 0.000 1.019 72 N CA 1.387 54.443 53.050 0.009 0.000 0.856 72 N CB 0.062 38.556 38.487 0.012 0.000 0.993 72 N HN 0.469 nan 8.380 nan 0.000 0.426 73 A N 0.733 123.562 122.820 0.015 0.000 2.119 73 A HA 0.053 4.373 4.320 0.000 0.000 0.217 73 A C 2.123 179.719 177.584 0.020 0.000 1.153 73 A CA 0.425 52.474 52.037 0.020 0.000 0.692 73 A CB -0.229 18.786 19.000 0.025 0.000 0.799 73 A HN 0.338 nan 8.150 nan 0.000 0.458 74 L N -0.793 120.434 121.223 0.006 0.000 2.567 74 L HA 0.009 4.350 4.340 0.000 0.000 0.225 74 L C 1.976 178.833 176.870 -0.021 0.000 1.119 74 L CA 0.189 55.019 54.840 -0.017 0.000 0.871 74 L CB -0.218 41.795 42.059 -0.077 0.000 1.036 74 L HN 0.444 nan 8.230 nan 0.000 0.459 75 E N 1.130 121.323 120.200 -0.012 0.000 2.171 75 E HA -0.283 4.067 4.350 0.000 0.000 0.197 75 E C 1.816 178.421 176.600 0.009 0.000 0.997 75 E CA 1.516 57.909 56.400 -0.011 0.000 0.810 75 E CB -0.075 29.619 29.700 -0.010 0.000 0.738 75 E HN 0.575 nan 8.360 nan 0.000 0.467 76 K N 0.673 121.087 120.400 0.025 0.000 2.442 76 K HA -0.089 4.232 4.320 0.000 0.000 0.198 76 K C 1.133 177.782 176.600 0.080 0.000 1.042 76 K CA 1.140 57.452 56.287 0.040 0.000 0.958 76 K CB 0.134 32.659 32.500 0.041 0.000 0.766 76 K HN 0.084 nan 8.250 nan 0.000 0.474 77 E N 0.507 120.774 120.200 0.112 0.000 2.538 77 E HA 0.192 4.542 4.350 0.000 0.000 0.207 77 E C -0.296 176.507 176.600 0.338 0.000 1.002 77 E CA -0.313 56.234 56.400 0.246 0.000 0.952 77 E CB 0.390 30.264 29.700 0.290 0.000 1.031 77 E HN 0.280 nan 8.360 nan 0.000 0.476 78 M N 1.304 120.999 119.600 0.159 0.000 2.235 78 M HA 0.297 4.777 4.480 0.000 0.000 0.351 78 M C -0.009 176.320 176.300 0.049 0.000 1.178 78 M CA -0.159 55.233 55.300 0.153 0.000 1.143 78 M CB 1.311 33.920 32.600 0.016 0.000 1.530 78 M HN -0.084 nan 8.290 nan 0.000 0.461 79 I N 3.191 123.761 120.570 0.001 0.000 2.291 79 I HA 0.190 4.360 4.170 0.000 0.000 0.292 79 I C -0.562 175.424 176.117 -0.218 0.000 1.064 79 I CA -0.639 60.530 61.300 -0.218 0.000 1.269 79 I CB 0.460 38.236 38.000 -0.373 0.000 1.418 79 I HN 0.320 nan 8.210 nan 0.000 0.485 80 V N 7.503 127.246 119.914 -0.285 0.000 2.406 80 V HA 0.142 4.262 4.120 0.000 0.000 0.272 80 V C -0.573 175.281 176.094 -0.401 0.000 1.043 80 V CA -0.354 61.793 62.300 -0.255 0.000 0.915 80 V CB 0.448 32.175 31.823 -0.160 0.000 0.988 80 V HN 0.419 nan 8.190 nan 0.000 0.466 81 Y N 4.058 124.264 120.300 -0.156 0.000 2.854 81 Y HA 0.372 4.923 4.550 0.000 0.000 0.330 81 Y C 0.579 176.428 175.900 -0.084 0.000 1.037 81 Y CA -0.501 57.537 58.100 -0.104 0.000 1.263 81 Y CB 0.944 39.331 38.460 -0.121 0.000 1.120 81 Y HN 0.525 nan 8.280 nan 0.000 0.532 82 K N 1.920 122.327 120.400 0.012 0.000 2.326 82 K HA 0.614 4.934 4.320 0.000 0.000 0.275 82 K C -0.136 176.486 176.600 0.036 0.000 1.018 82 K CA -0.307 55.986 56.287 0.010 0.000 0.962 82 K CB 0.594 33.084 32.500 -0.018 0.000 0.953 82 K HN 0.650 nan 8.250 nan 0.000 0.475 83 A N 5.639 128.477 122.820 0.031 0.000 2.328 83 A HA 0.304 4.624 4.320 0.000 0.000 0.284 83 A C -1.902 175.694 177.584 0.021 0.000 1.160 83 A CA -1.679 50.380 52.037 0.038 0.000 0.818 83 A CB 0.557 19.583 19.000 0.044 0.000 1.087 83 A HN 0.691 nan 8.150 nan 0.000 0.504 84 P HA -0.198 nan 4.420 nan 0.000 0.219 84 P C -0.049 177.254 177.300 0.005 0.000 1.161 84 P CA 1.573 64.680 63.100 0.012 0.000 0.909 84 P CB 0.133 31.841 31.700 0.014 0.000 0.793 85 Q N -0.820 118.983 119.800 0.005 0.000 2.454 85 Q HA 0.220 4.560 4.340 0.000 0.000 0.255 85 Q C -0.569 175.426 176.000 -0.009 0.000 1.034 85 Q CA -0.217 55.583 55.803 -0.005 0.000 0.736 85 Q CB 0.864 29.598 28.738 -0.006 0.000 1.210 85 Q HN 0.139 nan 8.270 nan 0.000 0.500 86 E N 3.092 123.284 120.200 -0.014 0.000 2.341 86 E HA -0.076 4.274 4.350 0.000 0.000 0.256 86 E C 0.233 176.799 176.600 -0.057 0.000 1.125 86 E CA 0.229 56.617 56.400 -0.020 0.000 0.939 86 E CB 0.467 30.156 29.700 -0.018 0.000 0.991 86 E HN 0.312 nan 8.360 nan 0.000 0.458 87 K N 3.004 123.356 120.400 -0.080 0.000 2.244 87 K HA 0.121 4.442 4.320 0.000 0.000 0.200 87 K C 0.285 176.622 176.600 -0.438 0.000 1.052 87 K CA 0.700 56.846 56.287 -0.235 0.000 0.980 87 K CB 0.351 32.724 32.500 -0.210 0.000 0.838 87 K HN 0.543 nan 8.250 nan 0.000 0.481 88 H N -0.688 118.387 119.070 0.008 0.000 2.895 88 H HA 0.430 4.986 4.556 0.000 0.000 0.373 88 H C -0.993 174.330 175.328 -0.007 0.000 1.174 88 H CA -0.797 55.253 56.048 0.004 0.000 1.144 88 H CB 2.344 32.114 29.762 0.012 0.000 1.793 88 H HN -0.320 nan 8.280 nan 0.000 0.551 89 V N 4.260 124.248 119.914 0.123 0.000 2.525 89 V HA 0.339 4.459 4.120 0.000 0.000 0.299 89 V C 0.129 176.235 176.094 0.020 0.000 1.034 89 V CA -0.652 61.673 62.300 0.042 0.000 0.863 89 V CB 1.732 33.563 31.823 0.014 0.000 0.999 89 V HN 0.574 nan 8.190 nan 0.000 0.423 90 I N 1.085 121.642 120.570 -0.023 0.000 2.785 90 I HA 0.804 4.974 4.170 0.000 0.000 0.302 90 I C -0.397 175.671 176.117 -0.082 0.000 1.069 90 I CA -0.480 60.792 61.300 -0.046 0.000 1.045 90 I CB 2.718 40.680 38.000 -0.062 0.000 1.236 90 I HN 0.408 nan 8.210 nan 0.000 0.429 91 T N 3.987 118.497 114.554 -0.074 0.000 2.779 91 T HA 0.555 4.905 4.350 0.000 0.000 0.280 91 T C -0.365 174.270 174.700 -0.108 0.000 0.987 91 T CA -0.413 61.618 62.100 -0.116 0.000 0.966 91 T CB 1.662 70.458 68.868 -0.121 0.000 0.933 91 T HN 0.411 nan 8.240 nan 0.000 0.442 92 V N 4.199 124.051 119.914 -0.104 0.000 2.448 92 V HA 0.463 4.583 4.120 0.000 0.000 0.295 92 V C -0.694 175.426 176.094 0.044 0.000 1.025 92 V CA -0.931 61.386 62.300 0.028 0.000 0.859 92 V CB 1.150 33.048 31.823 0.125 0.000 0.988 92 V HN 0.791 nan 8.190 nan 0.000 0.431 93 F N 3.045 123.080 119.950 0.141 0.000 2.421 93 F HA 0.549 5.076 4.527 0.001 0.000 0.358 93 F C 0.725 176.642 175.800 0.195 0.000 1.115 93 F CA 0.368 58.465 58.000 0.162 0.000 1.160 93 F CB 1.555 40.545 39.000 -0.016 0.000 1.123 93 F HN 0.478 nan 8.300 nan 0.000 0.508 94 T N 2.589 117.376 114.554 0.387 0.000 2.906 94 T HA 0.357 4.708 4.350 0.000 0.000 0.295 94 T C -1.830 173.064 174.700 0.324 0.000 1.075 94 T CA -0.647 61.635 62.100 0.303 0.000 1.005 94 T CB 1.459 70.416 68.868 0.149 0.000 1.136 94 T HN 0.531 nan 8.240 nan 0.000 0.498 95 D N 2.328 122.877 120.400 0.248 0.000 2.696 95 D HA 0.250 4.891 4.640 0.000 0.000 0.251 95 D C 1.497 177.876 176.300 0.132 0.000 1.188 95 D CA -0.790 53.330 54.000 0.200 0.000 0.876 95 D CB 1.088 41.995 40.800 0.178 0.000 1.334 95 D HN 0.636 nan 8.370 nan 0.000 0.540 96 I N 1.145 121.782 120.570 0.113 0.000 3.083 96 I HA -0.062 4.109 4.170 0.000 0.000 0.273 96 I C 1.271 177.469 176.117 0.135 0.000 1.297 96 I CA 0.972 62.301 61.300 0.047 0.000 1.452 96 I CB -0.577 37.364 38.000 -0.099 0.000 1.078 96 I HN 0.277 nan 8.210 nan 0.000 0.484 97 T N -2.454 112.146 114.554 0.077 0.000 3.086 97 T HA 0.148 4.498 4.350 0.000 0.000 0.250 97 T C 0.693 175.346 174.700 -0.078 0.000 1.074 97 T CA -0.270 61.874 62.100 0.073 0.000 0.988 97 T CB -0.803 68.087 68.868 0.037 0.000 0.988 97 T HN 0.434 nan 8.240 nan 0.000 0.530 98 C N 2.666 121.853 119.300 -0.188 0.000 2.281 98 C HA 0.724 5.184 4.460 0.000 0.000 0.336 98 C C 2.331 176.912 174.990 -0.681 0.000 1.217 98 C CA -0.352 58.508 59.018 -0.263 0.000 1.730 98 C CB -0.913 26.799 27.740 -0.047 0.000 2.338 98 C HN 0.660 nan 8.230 nan 0.000 0.521 99 G N 3.637 112.058 108.800 -0.631 0.000 2.503 99 G HA2 -0.263 3.697 3.960 0.000 0.000 0.221 99 G HA3 -0.263 3.697 3.960 0.000 0.000 0.221 99 G C 1.007 175.620 174.900 -0.479 0.000 1.131 99 G CA 1.221 45.940 45.100 -0.636 0.000 0.756 99 G HN 0.867 nan 8.290 nan 0.000 0.572 100 Y N 1.114 121.275 120.300 -0.231 0.000 2.439 100 Y HA 0.053 4.603 4.550 0.001 0.000 0.292 100 Y C 3.135 178.982 175.900 -0.088 0.000 1.130 100 Y CA 0.961 58.935 58.100 -0.210 0.000 1.254 100 Y CB 0.048 38.429 38.460 -0.131 0.000 1.000 100 Y HN 0.176 nan 8.280 nan 0.000 0.554 101 S N -1.554 114.185 115.700 0.065 0.000 2.414 101 S HA -0.110 4.360 4.470 0.000 0.000 0.227 101 S C 1.532 176.271 174.600 0.232 0.000 1.022 101 S CA 0.667 58.967 58.200 0.167 0.000 0.958 101 S CB -0.306 62.968 63.200 0.124 0.000 0.797 101 S HN 0.612 nan 8.310 nan 0.000 0.493 102 H N 1.279 120.403 119.070 0.089 0.000 2.270 102 H HA -0.041 4.515 4.556 0.001 0.000 0.299 102 H C 2.372 177.768 175.328 0.112 0.000 1.077 102 H CA 1.407 57.496 56.048 0.068 0.000 1.294 102 H CB -0.057 29.696 29.762 -0.015 0.000 1.371 102 H HN 0.194 nan 8.280 nan 0.000 0.491 103 K N 1.102 121.607 120.400 0.175 0.000 2.044 103 K HA -0.202 4.119 4.320 0.000 0.000 0.210 103 K C 2.279 179.031 176.600 0.252 0.000 1.049 103 K CA 1.357 57.705 56.287 0.103 0.000 0.927 103 K CB -0.274 32.154 32.500 -0.120 0.000 0.713 103 K HN 0.202 nan 8.250 nan 0.000 0.443 104 L N 0.273 121.708 121.223 0.355 0.000 1.989 104 L HA -0.267 4.073 4.340 0.000 0.000 0.211 104 L C 2.532 179.699 176.870 0.495 0.000 1.071 104 L CA 2.070 57.252 54.840 0.570 0.000 0.749 104 L CB -0.428 41.937 42.059 0.511 0.000 0.890 104 L HN 0.383 nan 8.230 nan 0.000 0.431 105 H N -0.006 119.270 119.070 0.344 0.000 2.387 105 H HA -0.183 4.374 4.556 0.000 0.000 0.299 105 H C 2.068 177.509 175.328 0.188 0.000 1.090 105 H CA 2.003 58.218 56.048 0.278 0.000 1.332 105 H CB 0.089 30.045 29.762 0.323 0.000 1.386 105 H HN 0.423 nan 8.280 nan 0.000 0.516 106 E N -0.294 120.014 120.200 0.179 0.000 2.401 106 E HA -0.157 4.193 4.350 0.000 0.000 0.199 106 E C 1.145 177.771 176.600 0.042 0.000 1.023 106 E CA 0.799 57.246 56.400 0.078 0.000 0.859 106 E CB 0.122 29.880 29.700 0.096 0.000 0.780 106 E HN 0.680 nan 8.360 nan 0.000 0.523 107 Q N -0.586 119.276 119.800 0.104 0.000 2.179 107 Q HA 0.117 4.458 4.340 0.000 0.000 0.213 107 Q C 1.371 177.415 176.000 0.074 0.000 0.833 107 Q CA -0.311 55.514 55.803 0.037 0.000 0.990 107 Q CB 0.333 29.066 28.738 -0.009 0.000 1.132 107 Q HN 0.133 nan 8.270 nan 0.000 0.493 108 M N 1.138 120.789 119.600 0.085 0.000 2.195 108 M HA -0.176 4.305 4.480 0.000 0.000 0.260 108 M C 1.851 178.182 176.300 0.052 0.000 1.066 108 M CA 1.740 57.079 55.300 0.066 0.000 1.089 108 M CB -0.270 32.123 32.600 -0.346 0.000 1.377 108 M HN 0.279 nan 8.290 nan 0.000 0.411 109 A N -0.712 122.103 122.820 -0.009 0.000 1.930 109 A HA -0.157 4.163 4.320 0.000 0.000 0.217 109 A C 1.784 179.367 177.584 -0.001 0.000 1.175 109 A CA 2.110 54.149 52.037 0.002 0.000 0.627 109 A CB -1.029 17.965 19.000 -0.010 0.000 0.815 109 A HN 0.580 nan 8.150 nan 0.000 0.443 110 D N -1.607 118.760 120.400 -0.056 0.000 2.149 110 D HA -0.097 4.543 4.640 0.000 0.000 0.201 110 D C 1.504 177.750 176.300 -0.090 0.000 0.972 110 D CA 1.172 55.108 54.000 -0.108 0.000 0.835 110 D CB -0.300 40.378 40.800 -0.204 0.000 0.966 110 D HN 0.555 nan 8.370 nan 0.000 0.476 111 Y N 1.082 121.382 120.300 -0.000 0.000 2.181 111 Y HA -0.123 4.427 4.550 0.001 0.000 0.288 111 Y C 1.928 177.833 175.900 0.007 0.000 1.146 111 Y CA 1.036 59.136 58.100 0.000 0.000 1.164 111 Y CB -0.656 37.795 38.460 -0.015 0.000 0.982 111 Y HN 0.047 nan 8.280 nan 0.000 0.515 112 N N -0.541 118.254 118.700 0.159 0.000 2.171 112 N HA -0.119 4.621 4.740 0.000 0.000 0.184 112 N C 2.011 177.562 175.510 0.067 0.000 1.021 112 N CA 0.738 53.848 53.050 0.100 0.000 0.854 112 N CB -0.289 38.248 38.487 0.083 0.000 0.994 112 N HN 0.297 nan 8.380 nan 0.000 0.426 113 A N 1.121 123.969 122.820 0.046 0.000 2.024 113 A HA -0.066 4.254 4.320 0.000 0.000 0.220 113 A C 1.772 179.375 177.584 0.033 0.000 1.164 113 A CA 1.052 53.106 52.037 0.028 0.000 0.643 113 A CB -0.502 18.504 19.000 0.010 0.000 0.806 113 A HN 0.223 nan 8.150 nan 0.000 0.451 114 L N -1.026 120.225 121.223 0.047 0.000 2.629 114 L HA 0.243 4.583 4.340 0.000 0.000 0.230 114 L C 1.489 178.412 176.870 0.087 0.000 1.151 114 L CA 0.391 55.267 54.840 0.059 0.000 0.924 114 L CB -0.311 41.784 42.059 0.059 0.000 1.137 114 L HN 0.554 nan 8.230 nan 0.000 0.457 115 G N 0.922 109.767 108.800 0.075 0.000 2.143 115 G HA2 -0.284 3.676 3.960 0.000 0.000 0.248 115 G HA3 -0.284 3.676 3.960 0.000 0.000 0.248 115 G C 0.132 175.093 174.900 0.101 0.000 0.991 115 G CA -0.181 44.960 45.100 0.069 0.000 0.689 115 G HN 0.336 nan 8.290 nan 0.000 0.522 116 I N 1.776 122.423 120.570 0.129 0.000 2.312 116 I HA 0.318 4.488 4.170 0.000 0.000 0.290 116 I C 0.351 176.512 176.117 0.073 0.000 1.008 116 I CA -0.416 60.963 61.300 0.131 0.000 1.226 116 I CB 1.574 39.674 38.000 0.167 0.000 1.371 116 I HN -0.020 nan 8.210 nan 0.000 0.468 117 T N 6.148 120.726 114.554 0.039 0.000 2.767 117 T HA 0.378 4.728 4.350 0.000 0.000 0.288 117 T C -0.067 174.599 174.700 -0.057 0.000 0.963 117 T CA -0.348 61.753 62.100 0.002 0.000 1.019 117 T CB 1.286 70.152 68.868 -0.004 0.000 0.923 117 T HN 0.167 nan 8.240 nan 0.000 0.468 118 V N 5.609 125.460 119.914 -0.106 0.000 2.398 118 V HA 0.468 4.588 4.120 0.000 0.000 0.286 118 V C 0.168 176.105 176.094 -0.262 0.000 1.026 118 V CA -0.867 61.284 62.300 -0.249 0.000 0.868 118 V CB 1.371 32.931 31.823 -0.437 0.000 0.982 118 V HN 0.734 nan 8.190 nan 0.000 0.443 119 R N 4.181 124.534 120.500 -0.246 0.000 2.337 119 R HA 0.489 4.829 4.340 0.000 0.000 0.319 119 R C -1.520 174.695 176.300 -0.143 0.000 0.954 119 R CA -0.645 55.348 56.100 -0.178 0.000 0.840 119 R CB 1.291 31.524 30.300 -0.112 0.000 1.164 119 R HN 0.560 nan 8.270 nan 0.000 0.472 120 Y N 2.604 122.887 120.300 -0.029 0.000 2.299 120 Y HA 0.371 4.921 4.550 0.000 0.000 0.326 120 Y C 0.486 176.495 175.900 0.182 0.000 1.164 120 Y CA -0.436 57.676 58.100 0.020 0.000 1.234 120 Y CB 0.903 39.328 38.460 -0.059 0.000 1.219 120 Y HN 0.321 nan 8.280 nan 0.000 0.497 121 L N 2.087 123.465 121.223 0.259 0.000 2.388 121 L HA 0.742 5.082 4.340 0.000 0.000 0.264 121 L C -0.421 176.539 176.870 0.150 0.000 0.998 121 L CA -1.367 53.485 54.840 0.021 0.000 0.817 121 L CB 2.028 43.723 42.059 -0.607 0.000 1.338 121 L HN 0.708 nan 8.230 nan 0.000 0.414 122 A N 2.062 124.837 122.820 -0.075 0.000 2.354 122 A HA 0.554 4.874 4.320 0.000 0.000 0.269 122 A C -1.048 176.721 177.584 0.309 0.000 1.109 122 A CA 0.127 52.084 52.037 -0.133 0.000 0.800 122 A CB 0.187 18.719 19.000 -0.780 0.000 1.045 122 A HN 0.534 nan 8.150 nan 0.000 0.489 123 F N 4.445 124.513 119.950 0.198 0.000 3.050 123 F HA 0.355 4.882 4.527 0.000 0.000 0.382 123 F C -2.491 173.396 175.800 0.145 0.000 1.246 123 F CA -1.980 56.188 58.000 0.279 0.000 1.217 123 F CB 2.143 41.381 39.000 0.396 0.000 1.795 123 F HN 0.388 nan 8.300 nan 0.000 0.622 124 P HA 0.142 nan 4.420 nan 0.000 0.269 124 P C 0.273 177.459 177.300 -0.191 0.000 1.263 124 P CA 0.034 63.022 63.100 -0.187 0.000 0.813 124 P CB 0.908 32.399 31.700 -0.349 0.000 0.868 125 R N 2.827 123.372 120.500 0.076 0.000 2.117 125 R HA -0.168 4.173 4.340 0.000 0.000 0.243 125 R C 1.607 177.934 176.300 0.045 0.000 1.143 125 R CA 1.669 57.867 56.100 0.163 0.000 0.968 125 R CB -0.328 30.078 30.300 0.177 0.000 0.863 125 R HN 0.606 nan 8.270 nan 0.000 0.444 126 Q N 0.141 119.917 119.800 -0.040 0.000 2.329 126 Q HA 0.151 4.491 4.340 0.000 0.000 0.208 126 Q C 0.473 176.383 176.000 -0.150 0.000 0.934 126 Q CA 0.126 55.892 55.803 -0.062 0.000 0.951 126 Q CB 0.771 29.477 28.738 -0.053 0.000 1.017 126 Q HN 0.423 nan 8.270 nan 0.000 0.490 127 G N 0.648 109.263 108.800 -0.308 0.000 2.750 127 G HA2 -0.290 3.671 3.960 0.000 0.000 0.228 127 G HA3 -0.290 3.671 3.960 0.000 0.000 0.228 127 G C -0.413 174.158 174.900 -0.548 0.000 1.367 127 G CA -0.873 43.896 45.100 -0.551 0.000 0.871 127 G HN 0.231 nan 8.290 nan 0.000 0.560 128 L N 0.539 121.473 121.223 -0.482 0.000 2.467 128 L HA 0.328 4.668 4.340 0.000 0.000 0.270 128 L C 1.261 178.015 176.870 -0.193 0.000 1.205 128 L CA 0.687 55.335 54.840 -0.321 0.000 0.828 128 L CB 0.375 42.303 42.059 -0.218 0.000 1.101 128 L HN 0.810 nan 8.230 nan 0.000 0.479 129 D N -1.091 119.216 120.400 -0.156 0.000 2.946 129 D HA -0.162 4.479 4.640 0.000 0.000 0.202 129 D C 0.508 176.751 176.300 -0.096 0.000 1.068 129 D CA 1.298 55.235 54.000 -0.105 0.000 1.011 129 D CB -1.043 39.709 40.800 -0.080 0.000 1.105 129 D HN 0.715 nan 8.370 nan 0.000 0.425 130 S N -0.084 115.543 115.700 -0.122 0.000 2.608 130 S HA 0.219 4.689 4.470 0.000 0.000 0.261 130 S C 1.152 175.706 174.600 -0.077 0.000 1.314 130 S CA -0.406 57.736 58.200 -0.097 0.000 0.992 130 S CB 1.637 64.767 63.200 -0.118 0.000 0.935 130 S HN -0.060 nan 8.310 nan 0.000 0.564 131 D N 1.303 121.670 120.400 -0.054 0.000 2.149 131 D HA -0.102 4.538 4.640 0.000 0.000 0.198 131 D C 2.197 178.474 176.300 -0.039 0.000 0.990 131 D CA 1.710 55.685 54.000 -0.040 0.000 0.839 131 D CB -0.722 40.060 40.800 -0.029 0.000 0.948 131 D HN 0.703 nan 8.370 nan 0.000 0.460 132 A N 1.322 124.117 122.820 -0.042 0.000 1.902 132 A HA -0.202 4.118 4.320 0.000 0.000 0.217 132 A C 2.156 179.714 177.584 -0.043 0.000 1.181 132 A CA 1.451 53.470 52.037 -0.030 0.000 0.623 132 A CB -0.429 18.557 19.000 -0.025 0.000 0.818 132 A HN 0.095 nan 8.150 nan 0.000 0.443 133 E N 0.395 120.537 120.200 -0.096 0.000 2.110 133 E HA -0.180 4.170 4.350 0.000 0.000 0.193 133 E C 1.798 178.349 176.600 -0.082 0.000 0.988 133 E CA 1.309 57.630 56.400 -0.132 0.000 0.804 133 E CB -0.186 29.390 29.700 -0.207 0.000 0.745 133 E HN 0.627 nan 8.360 nan 0.000 0.458 134 K N 0.151 120.513 120.400 -0.062 0.000 2.217 134 K HA -0.141 4.180 4.320 0.000 0.000 0.202 134 K C 2.016 178.612 176.600 -0.008 0.000 1.051 134 K CA 1.058 57.322 56.287 -0.038 0.000 0.952 134 K CB 0.045 32.523 32.500 -0.038 0.000 0.736 134 K HN -0.013 nan 8.250 nan 0.000 0.453 135 E N 0.903 121.103 120.200 0.000 0.000 2.122 135 E HA 0.012 4.362 4.350 0.000 0.000 0.190 135 E C 1.810 178.455 176.600 0.075 0.000 0.977 135 E CA 0.870 57.280 56.400 0.018 0.000 0.820 135 E CB 0.151 29.848 29.700 -0.005 0.000 0.770 135 E HN 0.140 nan 8.360 nan 0.000 0.462 136 M N 0.037 119.706 119.600 0.115 0.000 2.200 136 M HA -0.072 4.408 4.480 0.000 0.000 0.265 136 M C 2.097 178.596 176.300 0.332 0.000 1.066 136 M CA 1.225 56.710 55.300 0.307 0.000 1.127 136 M CB -0.185 32.579 32.600 0.273 0.000 1.379 136 M HN -0.071 nan 8.290 nan 0.000 0.420 137 K N 1.411 121.884 120.400 0.122 0.000 2.074 137 K HA -0.127 4.193 4.320 0.000 0.000 0.209 137 K C 1.776 178.460 176.600 0.141 0.000 1.048 137 K CA 2.046 58.383 56.287 0.082 0.000 0.926 137 K CB -0.509 31.989 32.500 -0.002 0.000 0.713 137 K HN 0.269 nan 8.250 nan 0.000 0.444 138 A N 0.395 123.282 122.820 0.112 0.000 1.898 138 A HA -0.043 4.277 4.320 0.000 0.000 0.216 138 A C 2.268 179.924 177.584 0.121 0.000 1.181 138 A CA 1.565 53.656 52.037 0.091 0.000 0.620 138 A CB -0.565 18.465 19.000 0.050 0.000 0.819 138 A HN 0.346 nan 8.150 nan 0.000 0.442 139 I N -1.991 118.681 120.570 0.169 0.000 2.142 139 I HA -0.268 3.903 4.170 0.000 0.000 0.240 139 I C 2.396 178.595 176.117 0.136 0.000 1.078 139 I CA 1.079 62.462 61.300 0.138 0.000 1.343 139 I CB -0.342 37.755 38.000 0.161 0.000 1.046 139 I HN 0.518 nan 8.210 nan 0.000 0.405 140 W N -0.060 121.299 121.300 0.098 0.000 2.611 140 W HA -0.111 4.549 4.660 0.001 0.000 0.251 140 W C 2.021 178.577 176.519 0.063 0.000 1.265 140 W CA 0.526 57.929 57.345 0.096 0.000 1.295 140 W CB -0.095 29.425 29.460 0.101 0.000 1.129 140 W HN 0.265 nan 8.180 nan 0.000 0.630 141 c N -0.652 118.080 118.600 0.220 0.000 2.799 141 c HA 0.411 4.981 4.570 0.000 0.000 0.267 141 c C 1.562 175.700 174.090 0.079 0.000 1.257 141 c CA -0.199 56.210 56.329 0.133 0.000 1.702 141 c CB -1.457 41.115 42.510 0.103 0.000 1.934 141 c HN 0.063 nan 8.230 nan 0.000 0.594 142 A N 0.820 123.678 122.820 0.063 0.000 2.346 142 A HA 0.259 4.579 4.320 0.000 0.000 0.252 142 A C 1.526 179.122 177.584 0.020 0.000 1.089 142 A CA 0.007 52.063 52.037 0.033 0.000 0.797 142 A CB 0.223 19.236 19.000 0.022 0.000 1.047 142 A HN 0.524 nan 8.150 nan 0.000 0.494 143 K N -0.026 120.382 120.400 0.013 0.000 1.969 143 K HA -0.170 4.150 4.320 0.000 0.000 0.216 143 K C 0.038 176.633 176.600 -0.008 0.000 1.048 143 K CA 1.826 58.117 56.287 0.006 0.000 0.948 143 K CB -0.115 32.388 32.500 0.005 0.000 0.726 143 K HN 0.734 nan 8.250 nan 0.000 0.442 144 D N 0.680 121.073 120.400 -0.013 0.000 2.456 144 D HA 0.071 4.711 4.640 0.000 0.000 0.219 144 D C 0.164 176.438 176.300 -0.043 0.000 1.126 144 D CA 0.001 53.984 54.000 -0.029 0.000 0.890 144 D CB 1.143 41.933 40.800 -0.017 0.000 1.025 144 D HN 0.188 nan 8.370 nan 0.000 0.511 145 K N 2.354 122.702 120.400 -0.087 0.000 2.032 145 K HA -0.184 4.136 4.320 0.000 0.000 0.209 145 K C 1.482 178.011 176.600 -0.119 0.000 1.048 145 K CA 1.392 57.589 56.287 -0.150 0.000 0.927 145 K CB 0.101 32.446 32.500 -0.260 0.000 0.712 145 K HN 0.311 nan 8.250 nan 0.000 0.441 146 N N 0.928 119.535 118.700 -0.154 0.000 2.069 146 N HA -0.188 4.552 4.740 0.000 0.000 0.191 146 N C 1.594 177.186 175.510 0.136 0.000 1.031 146 N CA 1.106 54.091 53.050 -0.107 0.000 0.852 146 N CB -0.047 38.255 38.487 -0.307 0.000 1.018 146 N HN 0.042 nan 8.380 nan 0.000 0.423 147 K N 0.997 121.437 120.400 0.066 0.000 2.057 147 K HA 0.043 4.363 4.320 0.000 0.000 0.206 147 K C 1.834 178.489 176.600 0.091 0.000 1.050 147 K CA 1.177 57.519 56.287 0.092 0.000 0.935 147 K CB -0.329 32.198 32.500 0.045 0.000 0.715 147 K HN 0.186 nan 8.250 nan 0.000 0.439 148 A N 0.503 123.357 122.820 0.057 0.000 1.902 148 A HA -0.167 4.154 4.320 0.000 0.000 0.217 148 A C 2.160 179.770 177.584 0.043 0.000 1.181 148 A CA 1.329 53.387 52.037 0.036 0.000 0.623 148 A CB -0.836 18.173 19.000 0.015 0.000 0.818 148 A HN 0.398 nan 8.150 nan 0.000 0.443 149 F N 1.044 120.945 119.950 -0.082 0.000 2.102 149 F HA -0.200 4.328 4.527 0.000 0.000 0.298 149 F C 1.955 177.692 175.800 -0.104 0.000 1.105 149 F CA 2.117 60.035 58.000 -0.138 0.000 1.239 149 F CB -0.109 38.792 39.000 -0.164 0.000 0.991 149 F HN 0.237 nan 8.300 nan 0.000 0.474 150 D N 0.370 120.924 120.400 0.257 0.000 2.123 150 D HA -0.199 4.441 4.640 0.000 0.000 0.196 150 D C 1.879 178.224 176.300 0.074 0.000 0.992 150 D CA 1.665 55.821 54.000 0.259 0.000 0.833 150 D CB -0.571 40.421 40.800 0.320 0.000 0.954 150 D HN 0.343 nan 8.370 nan 0.000 0.455 151 D N 0.143 120.564 120.400 0.034 0.000 2.097 151 D HA -0.098 4.542 4.640 0.000 0.000 0.195 151 D C 2.340 178.596 176.300 -0.072 0.000 0.989 151 D CA 0.453 54.448 54.000 -0.009 0.000 0.827 151 D CB -0.337 40.461 40.800 -0.003 0.000 0.966 151 D HN 0.084 nan 8.370 nan 0.000 0.456 152 V N 1.321 121.152 119.914 -0.138 0.000 2.343 152 V HA -0.216 3.905 4.120 0.000 0.000 0.247 152 V C 2.362 178.316 176.094 -0.233 0.000 1.051 152 V CA 1.163 63.347 62.300 -0.194 0.000 1.036 152 V CB -0.312 31.352 31.823 -0.265 0.000 0.654 152 V HN 0.217 nan 8.190 nan 0.000 0.451 153 M N -0.430 118.991 119.600 -0.299 0.000 2.549 153 M HA 0.016 4.496 4.480 0.000 0.000 0.260 153 M C 2.030 178.249 176.300 -0.134 0.000 1.076 153 M CA 1.496 56.646 55.300 -0.250 0.000 1.090 153 M CB -1.151 31.321 32.600 -0.213 0.000 1.418 153 M HN 0.417 nan 8.290 nan 0.000 0.486 154 A N -1.048 121.720 122.820 -0.087 0.000 2.195 154 A HA 0.453 4.773 4.320 0.000 0.000 0.210 154 A C 1.844 179.387 177.584 -0.069 0.000 1.165 154 A CA 1.115 53.124 52.037 -0.048 0.000 0.806 154 A CB -0.220 18.775 19.000 -0.008 0.000 0.847 154 A HN 0.544 nan 8.150 nan 0.000 0.482 155 G N -0.599 108.144 108.800 -0.095 0.000 2.254 155 G HA2 -0.221 3.739 3.960 0.000 0.000 0.225 155 G HA3 -0.221 3.739 3.960 0.000 0.000 0.225 155 G C 0.349 175.210 174.900 -0.065 0.000 1.003 155 G CA 0.156 45.204 45.100 -0.086 0.000 0.622 155 G HN 0.474 nan 8.290 nan 0.000 0.507 156 K N 1.466 121.835 120.400 -0.052 0.000 2.436 156 K HA 0.396 4.716 4.320 0.000 0.000 0.275 156 K C 0.700 177.275 176.600 -0.041 0.000 0.999 156 K CA 0.447 56.712 56.287 -0.037 0.000 0.980 156 K CB 1.093 33.580 32.500 -0.022 0.000 0.919 156 K HN 0.237 nan 8.250 nan 0.000 0.484 157 S N 1.223 116.904 115.700 -0.031 0.000 2.593 157 S HA 0.170 4.640 4.470 0.000 0.000 0.269 157 S C -0.588 173.999 174.600 -0.022 0.000 1.334 157 S CA -0.800 57.383 58.200 -0.028 0.000 1.015 157 S CB 0.912 64.100 63.200 -0.021 0.000 0.912 157 S HN 0.369 nan 8.310 nan 0.000 0.541 158 V N 2.668 122.571 119.914 -0.018 0.000 2.769 158 V HA 0.791 4.911 4.120 0.000 0.000 0.312 158 V C -0.048 176.046 176.094 -0.000 0.000 1.061 158 V CA -0.637 61.658 62.300 -0.009 0.000 0.931 158 V CB 1.594 33.412 31.823 -0.009 0.000 1.010 158 V HN 1.089 nan 8.190 nan 0.000 0.433 159 A N 7.669 130.492 122.820 0.005 0.000 2.545 159 A HA 0.544 4.864 4.320 0.000 0.000 0.297 159 A C -1.851 175.742 177.584 0.014 0.000 1.340 159 A CA -0.829 51.213 52.037 0.008 0.000 1.016 159 A CB -1.014 17.991 19.000 0.008 0.000 1.122 159 A HN 0.823 nan 8.150 nan 0.000 0.537 160 P HA 0.274 nan 4.420 nan 0.000 0.277 160 P C 0.207 177.523 177.300 0.025 0.000 1.309 160 P CA 0.885 63.998 63.100 0.021 0.000 0.908 160 P CB 0.369 32.077 31.700 0.013 0.000 1.178 161 A N -1.860 120.977 122.820 0.028 0.000 2.489 161 A HA 0.527 4.847 4.320 0.000 0.000 0.293 161 A C -1.037 176.564 177.584 0.028 0.000 1.004 161 A CA -0.132 51.923 52.037 0.029 0.000 0.626 161 A CB 0.379 19.403 19.000 0.039 0.000 1.345 161 A HN 0.318 nan 8.150 nan 0.000 0.447 162 S N 0.268 115.983 115.700 0.025 0.000 2.130 162 S HA 0.506 4.977 4.470 0.000 0.000 0.165 162 S C 0.066 174.681 174.600 0.025 0.000 1.677 162 S CA 0.033 58.245 58.200 0.020 0.000 1.227 162 S CB -1.113 62.095 63.200 0.013 0.000 1.115 162 S HN 1.967 nan 8.310 nan 0.000 0.452 163 c N 1.796 120.418 118.600 0.036 0.000 2.589 163 c HA 0.729 5.299 4.570 0.000 0.000 0.409 163 c C 1.664 175.777 174.090 0.038 0.000 1.851 163 c CA 0.104 56.458 56.329 0.042 0.000 1.823 163 c CB 0.340 42.887 42.510 0.062 0.000 1.985 163 c HN 0.726 nan 8.230 nan 0.000 0.472 164 D N -0.019 120.408 120.400 0.045 0.000 2.349 164 D HA 0.071 4.712 4.640 0.000 0.000 0.215 164 D C 0.350 176.676 176.300 0.043 0.000 1.016 164 D CA -0.046 53.978 54.000 0.039 0.000 0.870 164 D CB -0.510 40.314 40.800 0.041 0.000 0.917 164 D HN 0.367 nan 8.370 nan 0.000 0.524 165 V N 1.146 121.096 119.914 0.059 0.000 2.572 165 V HA 0.129 4.250 4.120 0.000 0.000 0.291 165 V C 0.052 176.124 176.094 -0.037 0.000 1.039 165 V CA 0.013 62.342 62.300 0.049 0.000 1.055 165 V CB 1.062 32.954 31.823 0.114 0.000 0.969 165 V HN 0.195 nan 8.190 nan 0.000 0.482 166 D N 4.321 124.669 120.400 -0.087 0.000 2.471 166 D HA 0.301 4.941 4.640 0.000 0.000 0.245 166 D C 0.874 176.994 176.300 -0.300 0.000 1.116 166 D CA -0.545 53.373 54.000 -0.137 0.000 0.853 166 D CB 1.480 42.242 40.800 -0.062 0.000 1.123 166 D HN 0.226 nan 8.370 nan 0.000 0.540 167 I N 2.635 122.965 120.570 -0.399 0.000 2.315 167 I HA -0.259 3.912 4.170 0.000 0.000 0.251 167 I C 2.367 178.311 176.117 -0.288 0.000 1.125 167 I CA 0.897 61.857 61.300 -0.566 0.000 1.392 167 I CB -1.354 36.391 38.000 -0.425 0.000 1.065 167 I HN 0.432 nan 8.210 nan 0.000 0.424 168 A N 0.678 123.406 122.820 -0.153 0.000 1.948 168 A HA -0.249 4.071 4.320 0.000 0.000 0.220 168 A C 2.023 179.645 177.584 0.063 0.000 1.177 168 A CA 2.065 54.095 52.037 -0.011 0.000 0.636 168 A CB -0.599 18.392 19.000 -0.016 0.000 0.815 168 A HN 0.407 nan 8.150 nan 0.000 0.449 169 D N -0.916 119.510 120.400 0.043 0.000 2.097 169 D HA -0.147 4.494 4.640 0.000 0.000 0.195 169 D C 1.716 178.170 176.300 0.256 0.000 0.989 169 D CA 1.640 55.720 54.000 0.134 0.000 0.827 169 D CB -0.581 40.316 40.800 0.162 0.000 0.966 169 D HN 0.764 nan 8.370 nan 0.000 0.456 170 H N -0.949 118.165 119.070 0.073 0.000 2.293 170 H HA -0.172 4.384 4.556 0.000 0.000 0.300 170 H C 2.149 177.668 175.328 0.319 0.000 1.082 170 H CA 1.026 57.193 56.048 0.198 0.000 1.308 170 H CB -0.172 29.630 29.762 0.066 0.000 1.375 170 H HN 0.138 nan 8.280 nan 0.000 0.495 171 Y N 1.735 122.107 120.300 0.120 0.000 2.114 171 Y HA -0.285 4.266 4.550 0.001 0.000 0.282 171 Y C 2.679 178.553 175.900 -0.044 0.000 1.165 171 Y CA 1.175 59.189 58.100 -0.143 0.000 1.148 171 Y CB -0.717 37.551 38.460 -0.319 0.000 0.972 171 Y HN 0.168 nan 8.280 nan 0.000 0.504 172 A N -0.364 122.447 122.820 -0.016 0.000 1.933 172 A HA -0.171 4.149 4.320 0.000 0.000 0.218 172 A C 2.190 179.742 177.584 -0.053 0.000 1.175 172 A CA 1.733 53.709 52.037 -0.101 0.000 0.628 172 A CB -1.160 17.829 19.000 -0.017 0.000 0.814 172 A HN 0.513 nan 8.150 nan 0.000 0.444 173 L N -0.005 121.250 121.223 0.053 0.000 2.109 173 L HA 0.068 4.409 4.340 0.000 0.000 0.207 173 L C 2.327 179.174 176.870 -0.039 0.000 1.086 173 L CA 2.022 56.899 54.840 0.062 0.000 0.760 173 L CB -1.093 41.069 42.059 0.172 0.000 0.910 173 L HN 0.289 nan 8.230 nan 0.000 0.437 174 G N -0.928 107.795 108.800 -0.129 0.000 2.433 174 G HA2 -0.205 3.756 3.960 0.000 0.000 0.216 174 G HA3 -0.205 3.756 3.960 0.000 0.000 0.216 174 G C 1.549 176.267 174.900 -0.304 0.000 1.186 174 G CA 1.110 45.822 45.100 -0.646 0.000 0.779 174 G HN 0.289 nan 8.290 nan 0.000 0.543 175 V N 0.708 120.571 119.914 -0.085 0.000 2.282 175 V HA -0.257 3.863 4.120 0.000 0.000 0.249 175 V C 3.037 179.051 176.094 -0.134 0.000 1.057 175 V CA 2.133 64.355 62.300 -0.129 0.000 1.032 175 V CB -0.528 31.148 31.823 -0.244 0.000 0.645 175 V HN 0.326 nan 8.190 nan 0.000 0.447 176 Q N -0.531 119.198 119.800 -0.119 0.000 2.135 176 Q HA -0.141 4.200 4.340 0.000 0.000 0.204 176 Q C 2.125 178.075 176.000 -0.085 0.000 0.981 176 Q CA 1.513 57.264 55.803 -0.086 0.000 0.856 176 Q CB -0.397 28.304 28.738 -0.061 0.000 0.902 176 Q HN 0.575 nan 8.270 nan 0.000 0.425 177 L N -0.957 120.197 121.223 -0.116 0.000 2.610 177 L HA 0.042 4.383 4.340 0.000 0.000 0.232 177 L C 1.210 178.008 176.870 -0.121 0.000 1.149 177 L CA 0.604 55.382 54.840 -0.104 0.000 0.872 177 L CB -0.110 41.883 42.059 -0.109 0.000 0.992 177 L HN 0.391 nan 8.230 nan 0.000 0.447 178 G N -0.661 108.054 108.800 -0.142 0.000 2.179 178 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 178 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 178 G C 0.260 175.050 174.900 -0.183 0.000 0.990 178 G CA -0.088 44.937 45.100 -0.125 0.000 0.646 178 G HN 0.050 nan 8.290 nan 0.000 0.517 179 V N 1.207 120.934 119.914 -0.312 0.000 2.963 179 V HA 0.506 4.627 4.120 0.000 0.000 0.306 179 V C 1.432 177.321 176.094 -0.341 0.000 1.077 179 V CA 1.523 63.531 62.300 -0.487 0.000 1.124 179 V CB 1.558 32.754 31.823 -1.044 0.000 0.987 179 V HN 1.098 nan 8.190 nan 0.000 0.487 180 S N 0.678 116.199 115.700 -0.298 0.000 2.597 180 S HA 0.316 4.787 4.470 0.000 0.000 0.275 180 S C 0.427 175.025 174.600 -0.004 0.000 1.040 180 S CA 0.248 58.411 58.200 -0.062 0.000 1.187 180 S CB 0.383 63.564 63.200 -0.031 0.000 0.988 180 S HN 1.097 nan 8.310 nan 0.000 0.490 181 G N 1.428 110.171 108.800 -0.094 0.000 2.714 181 G HA2 0.658 4.618 3.960 0.000 0.000 0.292 181 G HA3 0.658 4.618 3.960 0.000 0.000 0.292 181 G C -1.055 173.820 174.900 -0.042 0.000 1.308 181 G CA -0.222 44.873 45.100 -0.009 0.000 0.964 181 G HN 0.592 nan 8.290 nan 0.000 0.484 182 T N -0.743 113.845 114.554 0.056 0.000 2.900 182 T HA 0.782 5.132 4.350 0.000 0.000 0.295 182 T C -2.912 171.863 174.700 0.125 0.000 1.044 182 T CA -1.644 60.511 62.100 0.091 0.000 0.995 182 T CB 2.653 71.621 68.868 0.167 0.000 1.072 182 T HN 0.466 nan 8.240 nan 0.000 0.473 183 P HA 0.560 nan 4.420 nan 0.000 0.276 183 P C -1.278 176.065 177.300 0.072 0.000 1.244 183 P CA -0.592 62.597 63.100 0.150 0.000 0.801 183 P CB 0.932 32.757 31.700 0.210 0.000 1.006 184 A N 1.827 124.697 122.820 0.084 0.000 2.343 184 A HA 0.524 4.844 4.320 0.000 0.000 0.308 184 A C -0.711 176.927 177.584 0.090 0.000 1.092 184 A CA -0.688 51.367 52.037 0.030 0.000 0.751 184 A CB 1.110 20.073 19.000 -0.061 0.000 1.203 184 A HN 0.295 nan 8.150 nan 0.000 0.452 185 V N 3.059 122.982 119.914 0.016 0.000 2.407 185 V HA 0.403 4.523 4.120 0.000 0.000 0.278 185 V C -0.148 175.964 176.094 0.030 0.000 1.037 185 V CA -0.349 61.955 62.300 0.006 0.000 0.900 185 V CB 1.434 33.218 31.823 -0.066 0.000 0.983 185 V HN 0.634 nan 8.190 nan 0.000 0.459 186 V N 6.732 126.680 119.914 0.057 0.000 2.417 186 V HA 0.470 4.591 4.120 0.000 0.000 0.291 186 V C 0.088 176.192 176.094 0.017 0.000 1.024 186 V CA -0.459 61.880 62.300 0.065 0.000 0.861 186 V CB 1.637 33.547 31.823 0.145 0.000 0.985 186 V HN 0.628 nan 8.190 nan 0.000 0.436 187 L N 2.729 123.952 121.223 -0.001 0.000 2.431 187 L HA 0.390 4.731 4.340 0.000 0.000 0.260 187 L C 1.741 178.618 176.870 0.011 0.000 1.098 187 L CA -0.351 54.473 54.840 -0.027 0.000 0.800 187 L CB 1.070 43.055 42.059 -0.123 0.000 1.210 187 L HN 0.657 nan 8.230 nan 0.000 0.465 188 S N 0.841 116.555 115.700 0.023 0.000 2.372 188 S HA -0.212 4.259 4.470 0.000 0.000 0.227 188 S C 1.279 175.908 174.600 0.048 0.000 1.044 188 S CA 2.177 60.400 58.200 0.040 0.000 1.050 188 S CB -0.564 62.668 63.200 0.054 0.000 0.901 188 S HN 0.856 nan 8.310 nan 0.000 0.447 189 N N 0.798 119.539 118.700 0.068 0.000 2.515 189 N HA 0.230 4.970 4.740 0.000 0.000 0.191 189 N C 0.961 176.507 175.510 0.060 0.000 1.182 189 N CA 0.847 53.940 53.050 0.071 0.000 0.879 189 N CB -0.363 38.183 38.487 0.099 0.000 0.984 189 N HN 0.435 nan 8.380 nan 0.000 0.453 190 G N -1.595 107.236 108.800 0.051 0.000 2.195 190 G HA2 -0.280 3.680 3.960 0.000 0.000 0.246 190 G HA3 -0.280 3.680 3.960 0.000 0.000 0.246 190 G C 0.091 175.019 174.900 0.047 0.000 0.984 190 G CA 0.253 45.383 45.100 0.049 0.000 0.633 190 G HN 0.432 nan 8.290 nan 0.000 0.525 191 T N 1.661 116.246 114.554 0.052 0.000 2.867 191 T HA 0.393 4.744 4.350 0.000 0.000 0.297 191 T C 0.242 174.958 174.700 0.027 0.000 0.989 191 T CA 0.378 62.508 62.100 0.051 0.000 1.159 191 T CB 1.400 70.315 68.868 0.078 0.000 0.928 191 T HN 0.607 nan 8.240 nan 0.000 0.538 192 L N 5.878 127.113 121.223 0.021 0.000 2.312 192 L HA 0.576 4.917 4.340 0.000 0.000 0.281 192 L C -0.741 176.119 176.870 -0.016 0.000 1.070 192 L CA -0.187 54.653 54.840 -0.001 0.000 0.805 192 L CB 1.215 43.258 42.059 -0.026 0.000 1.174 192 L HN 0.423 nan 8.230 nan 0.000 0.434 193 V N 6.311 126.199 119.914 -0.044 0.000 2.443 193 V HA 0.362 4.482 4.120 0.000 0.000 0.272 193 V C -2.250 173.770 176.094 -0.122 0.000 1.002 193 V CA -1.256 60.985 62.300 -0.099 0.000 0.840 193 V CB 1.050 32.770 31.823 -0.170 0.000 1.042 193 V HN 0.720 nan 8.190 nan 0.000 0.446 194 P HA 0.460 nan 4.420 nan 0.000 0.269 194 P C 0.470 177.698 177.300 -0.120 0.000 1.209 194 P CA 1.041 64.080 63.100 -0.102 0.000 0.776 194 P CB 0.747 32.392 31.700 -0.092 0.000 0.876 195 G N 1.073 109.816 108.800 -0.094 0.000 2.587 195 G HA2 -0.051 3.909 3.960 0.000 0.000 0.686 195 G HA3 -0.051 3.909 3.960 0.000 0.000 0.686 195 G C -1.735 173.114 174.900 -0.084 0.000 1.236 195 G CA -0.950 44.086 45.100 -0.107 0.000 0.820 195 G HN 0.517 nan 8.290 nan 0.000 0.645 196 Y N 1.162 121.336 120.300 -0.211 0.000 2.310 196 Y HA 0.735 5.285 4.550 0.000 0.000 0.326 196 Y C 0.304 176.134 175.900 -0.117 0.000 1.151 196 Y CA -0.313 57.710 58.100 -0.129 0.000 1.195 196 Y CB 1.269 39.648 38.460 -0.134 0.000 1.210 196 Y HN 0.706 nan 8.280 nan 0.000 0.483 197 Q N 7.076 126.269 119.800 -1.011 0.000 2.305 197 Q HA 0.378 4.718 4.340 0.000 0.000 0.271 197 Q C -2.698 172.787 176.000 -0.858 0.000 1.046 197 Q CA -2.325 53.006 55.803 -0.788 0.000 0.798 197 Q CB 2.499 31.008 28.738 -0.381 0.000 1.286 197 Q HN 0.530 nan 8.270 nan 0.000 0.435 198 P HA 0.029 nan 4.420 nan 0.000 0.272 198 P C -2.085 175.115 177.300 -0.166 0.000 1.230 198 P CA -0.964 61.992 63.100 -0.240 0.000 0.788 198 P CB 0.289 31.967 31.700 -0.036 0.000 0.949 199 P HA -0.259 nan 4.420 nan 0.000 0.214 199 P C 1.269 178.517 177.300 -0.088 0.000 1.172 199 P CA 2.220 65.092 63.100 -0.379 0.000 0.925 199 P CB -0.179 31.200 31.700 -0.535 0.000 0.793 200 K N -0.644 119.709 120.400 -0.078 0.000 2.044 200 K HA -0.220 4.100 4.320 0.000 0.000 0.210 200 K C 2.083 178.686 176.600 0.005 0.000 1.049 200 K CA 1.865 58.138 56.287 -0.022 0.000 0.927 200 K CB -0.481 32.008 32.500 -0.020 0.000 0.713 200 K HN 0.156 nan 8.250 nan 0.000 0.443 201 E N 0.406 120.601 120.200 -0.008 0.000 2.077 201 E HA -0.186 4.165 4.350 0.000 0.000 0.193 201 E C 1.824 178.457 176.600 0.055 0.000 0.989 201 E CA 1.137 57.543 56.400 0.009 0.000 0.800 201 E CB -0.111 29.567 29.700 -0.037 0.000 0.746 201 E HN 0.164 nan 8.360 nan 0.000 0.452 202 M N 0.900 120.527 119.600 0.045 0.000 2.067 202 M HA -0.165 4.316 4.480 0.000 0.000 0.260 202 M C 1.948 178.325 176.300 0.127 0.000 1.069 202 M CA 1.720 57.084 55.300 0.106 0.000 1.117 202 M CB -0.226 32.487 32.600 0.188 0.000 1.334 202 M HN -0.118 nan 8.290 nan 0.000 0.407 203 K N 0.179 120.636 120.400 0.094 0.000 2.032 203 K HA -0.220 4.100 4.320 0.000 0.000 0.209 203 K C 1.958 178.579 176.600 0.035 0.000 1.048 203 K CA 2.170 58.496 56.287 0.065 0.000 0.927 203 K CB -0.689 31.859 32.500 0.081 0.000 0.712 203 K HN 0.432 nan 8.250 nan 0.000 0.441 204 E N -0.269 119.964 120.200 0.055 0.000 2.058 204 E HA -0.181 4.169 4.350 0.000 0.000 0.194 204 E C 1.875 178.495 176.600 0.034 0.000 0.997 204 E CA 1.568 57.996 56.400 0.045 0.000 0.801 204 E CB -0.630 29.102 29.700 0.054 0.000 0.746 204 E HN 0.363 nan 8.360 nan 0.000 0.450 205 F N 0.558 120.480 119.950 -0.047 0.000 2.095 205 F HA -0.146 4.381 4.527 0.000 0.000 0.298 205 F C 1.897 177.656 175.800 -0.068 0.000 1.104 205 F CA 1.575 59.545 58.000 -0.050 0.000 1.232 205 F CB -0.352 38.607 39.000 -0.068 0.000 0.987 205 F HN 0.059 nan 8.300 nan 0.000 0.475 206 L N -0.102 120.926 121.223 -0.325 0.000 2.093 206 L HA -0.200 4.140 4.340 0.000 0.000 0.208 206 L C 2.172 178.776 176.870 -0.443 0.000 1.085 206 L CA 1.335 55.830 54.840 -0.574 0.000 0.755 206 L CB -0.815 40.743 42.059 -0.835 0.000 0.904 206 L HN 0.099 nan 8.230 nan 0.000 0.435 207 D N -0.262 120.007 120.400 -0.218 0.000 2.097 207 D HA -0.160 4.480 4.640 0.000 0.000 0.197 207 D C 2.214 178.485 176.300 -0.049 0.000 0.984 207 D CA 0.967 54.977 54.000 0.017 0.000 0.826 207 D CB -0.031 40.811 40.800 0.070 0.000 0.973 207 D HN 0.208 nan 8.370 nan 0.000 0.460 208 E N -0.049 120.080 120.200 -0.120 0.000 2.110 208 E HA -0.179 4.171 4.350 0.000 0.000 0.193 208 E C 2.017 178.510 176.600 -0.178 0.000 0.988 208 E CA 0.772 57.097 56.400 -0.125 0.000 0.804 208 E CB -0.464 29.169 29.700 -0.112 0.000 0.745 208 E HN 0.532 nan 8.360 nan 0.000 0.458 209 H N 0.821 119.652 119.070 -0.398 0.000 2.353 209 H HA -0.067 4.490 4.556 0.000 0.000 0.300 209 H C 2.221 177.439 175.328 -0.184 0.000 1.090 209 H CA 2.178 58.001 56.048 -0.375 0.000 1.327 209 H CB 0.108 29.497 29.762 -0.622 0.000 1.383 209 H HN 0.095 nan 8.280 nan 0.000 0.508 210 Q N 0.306 120.077 119.800 -0.049 0.000 2.119 210 Q HA -0.137 4.203 4.340 0.000 0.000 0.201 210 Q C 1.937 177.897 176.000 -0.068 0.000 0.972 210 Q CA 1.438 57.245 55.803 0.006 0.000 0.847 210 Q CB 0.125 28.961 28.738 0.163 0.000 0.903 210 Q HN 0.473 nan 8.270 nan 0.000 0.433 211 K N -0.111 120.245 120.400 -0.072 0.000 2.001 211 K HA -0.109 4.211 4.320 0.000 0.000 0.208 211 K C 2.174 178.713 176.600 -0.101 0.000 1.048 211 K CA 1.766 58.013 56.287 -0.067 0.000 0.932 211 K CB -0.129 32.340 32.500 -0.052 0.000 0.715 211 K HN 0.296 nan 8.250 nan 0.000 0.437 212 M N 0.468 119.980 119.600 -0.148 0.000 2.108 212 M HA -0.150 4.330 4.480 0.000 0.000 0.261 212 M C 2.156 178.352 176.300 -0.175 0.000 1.066 212 M CA 1.608 56.816 55.300 -0.154 0.000 1.107 212 M CB -0.703 31.791 32.600 -0.176 0.000 1.356 212 M HN 0.120 nan 8.290 nan 0.000 0.406 213 T N 0.476 114.871 114.554 -0.264 0.000 2.833 213 T HA -0.084 4.266 4.350 0.000 0.000 0.269 213 T C 1.849 176.485 174.700 -0.107 0.000 1.054 213 T CA 1.796 63.764 62.100 -0.221 0.000 1.135 213 T CB -0.269 68.432 68.868 -0.278 0.000 0.869 213 T HN 0.572 nan 8.240 nan 0.000 0.466 214 S N -0.068 115.581 115.700 -0.085 0.000 2.540 214 S HA 0.433 4.903 4.470 0.000 0.000 0.218 214 S C 1.466 176.040 174.600 -0.043 0.000 0.977 214 S CA 0.292 58.463 58.200 -0.048 0.000 0.918 214 S CB 0.154 63.334 63.200 -0.033 0.000 0.806 214 S HN 0.671 nan 8.310 nan 0.000 0.496 215 G N 1.605 110.373 108.800 -0.053 0.000 2.289 215 G HA2 -0.171 3.789 3.960 0.000 0.000 0.280 215 G HA3 -0.171 3.789 3.960 0.000 0.000 0.280 215 G C -0.208 174.672 174.900 -0.034 0.000 1.089 215 G CA 0.161 45.236 45.100 -0.042 0.000 0.939 215 G HN 0.475 nan 8.290 nan 0.000 0.499 216 K N 0.000 120.377 120.400 -0.038 0.000 2.780 216 K HA 0.000 4.320 4.320 0.000 0.000 0.191 216 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 216 K CB 0.000 32.485 32.500 -0.024 0.000 1.064 216 K HN 0.000 nan 8.250 nan 0.000 0.543