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 1sui_1_A DATA FIRST_RESID 21 DATA SEQUENCE KSLLQSDALY QYILETSVFP REHEAMKELR EVTAKHPWNI MTTSADEGQF DATA SEQUENCE LSMLLKLINA KNTMEIGVYT GYSLLATALA IPEDGKILAM DINKENYELG DATA SEQUENCE LPVIKKAGVD HKIDFREGPA LPVLDEMIKD EKNHGSYDFI FVDADKDNYL DATA SEQUENCE NYHKRLIDLV KVGGVIGYDN TLWNGSVVAP PDAPLRKYVR YYRDFVLELN DATA SEQUENCE KALAVDPRIE ICMLPVGDGI TICRRIK 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.509 176.600 -0.151 0.000 0.988 21 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 21 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 22 S N -0.766 114.817 115.700 -0.196 0.000 2.688 22 S HA 0.462 4.931 4.470 -0.002 0.000 0.275 22 S C -0.023 174.460 174.600 -0.195 0.000 1.175 22 S CA -0.995 57.007 58.200 -0.330 0.000 0.818 22 S CB 0.748 63.529 63.200 -0.698 0.000 1.157 22 S HN 0.508 nan 8.310 nan 0.000 0.482 23 L N 0.462 121.575 121.223 -0.184 0.000 2.611 23 L HA 0.336 4.675 4.340 -0.002 0.000 0.229 23 L C -0.061 176.773 176.870 -0.060 0.000 1.137 23 L CA 0.165 54.949 54.840 -0.095 0.000 0.901 23 L CB -0.579 41.440 42.059 -0.066 0.000 1.098 23 L HN 0.419 nan 8.230 nan 0.000 0.456 24 L N -0.663 120.523 121.223 -0.062 0.000 2.569 24 L HA 0.128 4.467 4.340 -0.002 0.000 0.247 24 L C 1.690 178.561 176.870 0.003 0.000 1.135 24 L CA -0.272 54.566 54.840 -0.005 0.000 0.812 24 L CB 0.621 42.709 42.059 0.049 0.000 1.431 24 L HN 0.121 nan 8.230 nan 0.000 0.499 25 Q N -0.051 119.761 119.800 0.020 0.000 2.230 25 Q HA -0.008 4.331 4.340 -0.002 0.000 0.202 25 Q C 0.138 176.152 176.000 0.023 0.000 0.963 25 Q CA 0.882 56.694 55.803 0.016 0.000 0.866 25 Q CB 0.166 28.915 28.738 0.017 0.000 0.931 25 Q HN 0.627 nan 8.270 nan 0.000 0.452 26 S N -0.800 114.926 115.700 0.043 0.000 2.556 26 S HA 0.258 4.727 4.470 -0.002 0.000 0.271 26 S C -0.504 174.150 174.600 0.090 0.000 1.135 26 S CA -0.812 57.419 58.200 0.052 0.000 0.858 26 S CB 1.687 64.915 63.200 0.046 0.000 1.114 26 S HN 0.055 nan 8.310 nan 0.000 0.468 27 D N 1.094 121.547 120.400 0.088 0.000 2.312 27 D HA 0.079 4.718 4.640 -0.002 0.000 0.211 27 D C 1.778 178.174 176.300 0.160 0.000 0.964 27 D CA 1.199 55.281 54.000 0.136 0.000 0.877 27 D CB -0.105 40.758 40.800 0.104 0.000 0.924 27 D HN 0.677 nan 8.370 nan 0.000 0.515 28 A N 0.600 123.490 122.820 0.116 0.000 2.030 28 A HA 0.056 4.375 4.320 -0.002 0.000 0.215 28 A C 2.116 179.777 177.584 0.129 0.000 1.164 28 A CA 0.043 52.144 52.037 0.107 0.000 0.697 28 A CB -0.319 18.722 19.000 0.068 0.000 0.827 28 A HN 0.192 nan 8.150 nan 0.000 0.457 29 L N -1.602 119.700 121.223 0.132 0.000 2.027 29 L HA -0.134 4.205 4.340 -0.002 0.000 0.206 29 L C 2.475 179.470 176.870 0.209 0.000 1.074 29 L CA 1.960 56.892 54.840 0.152 0.000 0.745 29 L CB -0.444 41.685 42.059 0.116 0.000 0.898 29 L HN 0.548 nan 8.230 nan 0.000 0.433 30 Y N 0.749 121.095 120.300 0.077 0.000 2.128 30 Y HA -0.317 4.232 4.550 -0.002 0.000 0.284 30 Y C 2.775 178.703 175.900 0.046 0.000 1.154 30 Y CA 1.745 59.874 58.100 0.050 0.000 1.149 30 Y CB -0.440 38.041 38.460 0.035 0.000 0.976 30 Y HN 0.250 nan 8.280 nan 0.000 0.505 31 Q N -0.799 118.977 119.800 -0.041 0.000 2.096 31 Q HA -0.273 4.066 4.340 -0.002 0.000 0.204 31 Q C 2.194 178.143 176.000 -0.085 0.000 0.982 31 Q CA 2.077 57.821 55.803 -0.097 0.000 0.850 31 Q CB -1.097 27.683 28.738 0.070 0.000 0.901 31 Q HN 0.744 nan 8.270 nan 0.000 0.422 32 Y N 1.124 121.371 120.300 -0.089 0.000 2.151 32 Y HA -0.223 4.326 4.550 -0.001 0.000 0.284 32 Y C 2.010 177.835 175.900 -0.124 0.000 1.166 32 Y CA 1.394 59.452 58.100 -0.070 0.000 1.163 32 Y CB -0.396 38.045 38.460 -0.031 0.000 0.974 32 Y HN 0.045 nan 8.280 nan 0.000 0.511 33 I N -0.538 119.846 120.570 -0.310 0.000 2.252 33 I HA -0.321 3.848 4.170 -0.002 0.000 0.245 33 I C 2.282 178.102 176.117 -0.494 0.000 1.102 33 I CA 1.292 62.349 61.300 -0.406 0.000 1.385 33 I CB -0.486 37.374 38.000 -0.233 0.000 1.064 33 I HN 0.242 nan 8.210 nan 0.000 0.414 34 L N 0.117 120.977 121.223 -0.604 0.000 2.005 34 L HA -0.159 4.180 4.340 -0.002 0.000 0.207 34 L C 2.625 179.042 176.870 -0.756 0.000 1.072 34 L CA 1.216 55.512 54.840 -0.906 0.000 0.744 34 L CB -0.681 40.767 42.059 -1.019 0.000 0.895 34 L HN 0.171 nan 8.230 nan 0.000 0.433 35 E N -0.152 119.866 120.200 -0.303 0.000 2.204 35 E HA -0.163 4.186 4.350 -0.002 0.000 0.194 35 E C 2.178 178.714 176.600 -0.107 0.000 0.989 35 E CA 1.841 58.235 56.400 -0.010 0.000 0.824 35 E CB -0.154 29.586 29.700 0.067 0.000 0.756 35 E HN 0.635 nan 8.360 nan 0.000 0.477 36 T N -2.758 111.621 114.554 -0.291 0.000 3.042 36 T HA 0.036 4.385 4.350 -0.002 0.000 0.245 36 T C 1.807 176.368 174.700 -0.231 0.000 1.029 36 T CA 0.753 62.686 62.100 -0.278 0.000 1.120 36 T CB 0.001 68.575 68.868 -0.490 0.000 0.917 36 T HN 0.080 nan 8.240 nan 0.000 0.467 37 S N -0.146 115.385 115.700 -0.282 0.000 2.701 37 S HA 0.447 4.916 4.470 -0.002 0.000 0.242 37 S C 1.087 175.581 174.600 -0.177 0.000 1.025 37 S CA -0.229 57.856 58.200 -0.192 0.000 1.016 37 S CB 0.478 63.572 63.200 -0.177 0.000 0.977 37 S HN 0.313 nan 8.310 nan 0.000 0.546 38 V N -0.002 119.755 119.914 -0.262 0.000 3.097 38 V HA 0.258 4.377 4.120 -0.002 0.000 0.223 38 V C 1.725 177.744 176.094 -0.125 0.000 1.199 38 V CA 0.369 62.516 62.300 -0.256 0.000 1.260 38 V CB -0.987 30.555 31.823 -0.468 0.000 1.155 38 V HN 0.353 nan 8.190 nan 0.000 0.509 39 F N 1.303 121.232 119.950 -0.034 0.000 2.063 39 F HA -0.044 4.482 4.527 -0.002 0.000 0.298 39 F C -1.074 174.719 175.800 -0.012 0.000 1.109 39 F CA 0.243 58.235 58.000 -0.013 0.000 1.212 39 F CB -2.427 36.560 39.000 -0.022 0.000 0.973 39 F HN 0.213 nan 8.300 nan 0.000 0.480 40 P HA 0.145 nan 4.420 nan 0.000 0.271 40 P C -0.592 176.736 177.300 0.046 0.000 1.233 40 P CA 0.324 63.470 63.100 0.076 0.000 0.764 40 P CB 0.272 31.995 31.700 0.038 0.000 0.825 41 R N 1.780 122.303 120.500 0.038 0.000 2.920 41 R HA -0.159 4.180 4.340 -0.002 0.000 0.282 41 R C -0.396 175.927 176.300 0.040 0.000 0.954 41 R CA 0.406 56.517 56.100 0.018 0.000 0.659 41 R CB -2.346 27.956 30.300 0.004 0.000 1.559 41 R HN 0.681 nan 8.270 nan 0.000 0.443 42 E N 0.718 120.955 120.200 0.062 0.000 3.832 42 E HA 0.117 4.466 4.350 -0.002 0.000 0.250 42 E C 0.683 177.360 176.600 0.129 0.000 1.215 42 E CA -0.806 55.656 56.400 0.102 0.000 1.179 42 E CB 0.302 30.095 29.700 0.155 0.000 1.270 42 E HN 0.442 nan 8.360 nan 0.000 0.405 43 H N 2.516 121.591 119.070 0.009 0.000 2.914 43 H HA -0.463 4.092 4.556 -0.002 0.000 0.086 43 H C 0.957 176.285 175.328 -0.001 0.000 0.515 43 H CA 4.186 60.231 56.048 -0.005 0.000 1.727 43 H CB -0.406 29.341 29.762 -0.025 0.000 1.990 43 H HN 0.856 nan 8.280 nan 0.000 0.932 44 E N -3.805 116.491 120.200 0.159 0.000 3.551 44 E HA -0.116 4.233 4.350 -0.002 0.000 0.133 44 E C 1.665 178.345 176.600 0.134 0.000 0.669 44 E CA 1.508 57.971 56.400 0.105 0.000 2.996 44 E CB -1.869 27.856 29.700 0.043 0.000 1.248 44 E HN 0.440 nan 8.360 nan 0.000 0.753 45 A N 1.758 124.715 122.820 0.229 0.000 1.948 45 A HA -0.180 4.139 4.320 -0.002 0.000 0.220 45 A C 2.354 179.939 177.584 0.002 0.000 1.177 45 A CA 2.731 54.812 52.037 0.072 0.000 0.636 45 A CB -0.637 18.333 19.000 -0.049 0.000 0.815 45 A HN 0.420 nan 8.150 nan 0.000 0.449 46 M N -0.635 118.963 119.600 -0.003 0.000 2.132 46 M HA -0.098 4.381 4.480 -0.002 0.000 0.263 46 M C 2.047 178.424 176.300 0.128 0.000 1.065 46 M CA 1.865 57.144 55.300 -0.035 0.000 1.122 46 M CB -1.303 31.286 32.600 -0.020 0.000 1.365 46 M HN 0.498 nan 8.290 nan 0.000 0.411 47 K N 0.616 121.087 120.400 0.118 0.000 2.032 47 K HA -0.172 4.147 4.320 -0.002 0.000 0.209 47 K C 1.897 178.541 176.600 0.073 0.000 1.048 47 K CA 1.593 57.938 56.287 0.097 0.000 0.927 47 K CB 0.090 32.624 32.500 0.056 0.000 0.712 47 K HN 0.372 nan 8.250 nan 0.000 0.441 48 E N 0.464 120.697 120.200 0.054 0.000 2.005 48 E HA -0.238 4.111 4.350 -0.002 0.000 0.198 48 E C 1.972 178.599 176.600 0.046 0.000 1.010 48 E CA 1.331 57.752 56.400 0.036 0.000 0.825 48 E CB -0.286 29.427 29.700 0.021 0.000 0.769 48 E HN 0.138 nan 8.360 nan 0.000 0.456 49 L N 1.576 122.824 121.223 0.043 0.000 2.103 49 L HA -0.251 4.088 4.340 -0.002 0.000 0.215 49 L C 2.291 179.237 176.870 0.126 0.000 1.080 49 L CA 1.822 56.694 54.840 0.054 0.000 0.764 49 L CB -0.380 41.692 42.059 0.022 0.000 0.890 49 L HN 0.002 nan 8.230 nan 0.000 0.435 50 R N -0.915 119.701 120.500 0.193 0.000 2.189 50 R HA -0.118 4.221 4.340 -0.002 0.000 0.223 50 R C 2.049 178.412 176.300 0.106 0.000 1.092 50 R CA 1.285 57.508 56.100 0.205 0.000 0.989 50 R CB -0.012 30.441 30.300 0.255 0.000 0.876 50 R HN 0.554 nan 8.270 nan 0.000 0.457 51 E N -0.779 119.464 120.200 0.072 0.000 2.086 51 E HA -0.083 4.266 4.350 -0.002 0.000 0.190 51 E C 1.895 178.518 176.600 0.039 0.000 0.975 51 E CA 0.887 57.312 56.400 0.041 0.000 0.813 51 E CB 0.248 29.962 29.700 0.023 0.000 0.768 51 E HN 0.085 nan 8.360 nan 0.000 0.457 52 V N 1.270 121.205 119.914 0.034 0.000 2.255 52 V HA -0.280 3.839 4.120 -0.002 0.000 0.247 52 V C 2.263 178.381 176.094 0.041 0.000 1.051 52 V CA 2.281 64.595 62.300 0.023 0.000 1.018 52 V CB -0.673 31.150 31.823 0.000 0.000 0.641 52 V HN 0.350 nan 8.190 nan 0.000 0.445 53 T N 0.273 114.851 114.554 0.040 0.000 2.881 53 T HA -0.131 4.218 4.350 -0.002 0.000 0.270 53 T C 1.950 176.720 174.700 0.118 0.000 1.068 53 T CA 1.315 63.444 62.100 0.049 0.000 1.131 53 T CB -0.417 68.470 68.868 0.031 0.000 0.871 53 T HN 0.572 nan 8.240 nan 0.000 0.479 54 A N 1.437 124.313 122.820 0.093 0.000 2.070 54 A HA -0.080 4.239 4.320 -0.002 0.000 0.220 54 A C 2.213 179.845 177.584 0.080 0.000 1.159 54 A CA 1.239 53.329 52.037 0.087 0.000 0.656 54 A CB -0.348 18.686 19.000 0.058 0.000 0.800 54 A HN 0.230 nan 8.150 nan 0.000 0.453 55 K N -0.423 120.023 120.400 0.077 0.000 2.400 55 K HA -0.057 4.262 4.320 -0.002 0.000 0.194 55 K C 0.098 176.731 176.600 0.055 0.000 1.033 55 K CA 0.015 56.331 56.287 0.048 0.000 1.021 55 K CB -0.299 32.218 32.500 0.028 0.000 0.808 55 K HN 0.626 nan 8.250 nan 0.000 0.505 56 H N 1.475 120.558 119.070 0.022 0.000 2.610 56 H HA 0.084 4.639 4.556 -0.002 0.000 0.336 56 H C -1.890 173.436 175.328 -0.004 0.000 1.087 56 H CA -1.537 54.531 56.048 0.034 0.000 1.405 56 H CB 1.804 31.636 29.762 0.117 0.000 1.460 56 H HN -0.127 nan 8.280 nan 0.000 0.538 57 P HA -0.187 nan 4.420 nan 0.000 0.215 57 P C 0.873 178.031 177.300 -0.236 0.000 1.163 57 P CA 1.375 64.228 63.100 -0.411 0.000 0.894 57 P CB 0.066 31.192 31.700 -0.956 0.000 0.791 58 W N 0.403 121.913 121.300 0.350 0.000 3.433 58 W HA 0.117 4.776 4.660 -0.002 0.000 0.376 58 W C 0.939 177.554 176.519 0.161 0.000 1.160 58 W CA 0.258 57.706 57.345 0.171 0.000 1.832 58 W CB -1.737 27.752 29.460 0.049 0.000 1.011 58 W HN 0.213 nan 8.180 nan 0.000 0.766 59 N N 1.010 119.950 118.700 0.401 0.000 2.503 59 N HA -0.249 4.490 4.740 -0.002 0.000 0.189 59 N C 1.427 177.074 175.510 0.228 0.000 1.048 59 N CA 1.173 54.439 53.050 0.360 0.000 0.905 59 N CB -0.800 37.835 38.487 0.248 0.000 0.951 59 N HN 0.301 nan 8.380 nan 0.000 0.446 60 I N -0.532 120.137 120.570 0.164 0.000 2.700 60 I HA -0.159 4.010 4.170 -0.002 0.000 0.261 60 I C 1.418 177.584 176.117 0.083 0.000 1.219 60 I CA 1.012 62.378 61.300 0.110 0.000 1.463 60 I CB 0.025 38.087 38.000 0.103 0.000 1.092 60 I HN 0.278 nan 8.210 nan 0.000 0.452 61 M N -0.540 119.080 119.600 0.034 0.000 2.506 61 M HA -0.001 4.478 4.480 -0.002 0.000 0.260 61 M C 1.192 177.552 176.300 0.101 0.000 1.104 61 M CA 0.238 55.521 55.300 -0.028 0.000 1.112 61 M CB -0.330 32.085 32.600 -0.308 0.000 1.401 61 M HN 0.128 nan 8.290 nan 0.000 0.473 62 T N 1.923 116.618 114.554 0.234 0.000 2.934 62 T HA -0.008 4.341 4.350 -0.002 0.000 0.306 62 T C 0.318 175.080 174.700 0.104 0.000 1.042 62 T CA 0.320 62.578 62.100 0.264 0.000 1.145 62 T CB 0.328 69.326 68.868 0.216 0.000 0.982 62 T HN 0.181 nan 8.240 nan 0.000 0.544 63 T N 4.641 119.262 114.554 0.111 0.000 2.946 63 T HA 0.208 4.557 4.350 -0.002 0.000 0.311 63 T C 0.668 175.268 174.700 -0.167 0.000 1.063 63 T CA -0.142 62.003 62.100 0.075 0.000 1.139 63 T CB 0.194 69.209 68.868 0.245 0.000 0.994 63 T HN 0.868 nan 8.240 nan 0.000 0.547 64 S N 2.098 117.783 115.700 -0.025 0.000 2.593 64 S HA 0.407 4.876 4.470 -0.002 0.000 0.269 64 S C 1.676 176.263 174.600 -0.022 0.000 1.334 64 S CA -0.472 57.721 58.200 -0.011 0.000 1.015 64 S CB 0.925 64.199 63.200 0.123 0.000 0.912 64 S HN 0.782 nan 8.310 nan 0.000 0.541 65 A N 1.668 124.509 122.820 0.036 0.000 1.933 65 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 65 A C 1.956 179.616 177.584 0.126 0.000 1.175 65 A CA 1.658 53.782 52.037 0.144 0.000 0.628 65 A CB -1.025 18.094 19.000 0.200 0.000 0.814 65 A HN 1.005 nan 8.150 nan 0.000 0.444 66 D N -0.507 119.948 120.400 0.092 0.000 2.183 66 D HA -0.188 4.451 4.640 -0.002 0.000 0.203 66 D C 1.646 178.043 176.300 0.162 0.000 0.969 66 D CA 1.383 55.433 54.000 0.084 0.000 0.842 66 D CB -0.539 40.325 40.800 0.107 0.000 0.957 66 D HN 0.662 nan 8.370 nan 0.000 0.484 67 E N 0.480 120.795 120.200 0.192 0.000 2.216 67 E HA -0.014 4.335 4.350 -0.002 0.000 0.192 67 E C 2.154 178.890 176.600 0.226 0.000 0.988 67 E CA 0.726 57.268 56.400 0.238 0.000 0.834 67 E CB -0.173 29.665 29.700 0.231 0.000 0.772 67 E HN 0.390 nan 8.360 nan 0.000 0.479 68 G N 0.654 109.603 108.800 0.250 0.000 2.408 68 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.217 68 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.217 68 G C 1.487 176.459 174.900 0.120 0.000 1.150 68 G CA 0.279 45.537 45.100 0.262 0.000 0.776 68 G HN 0.191 nan 8.290 nan 0.000 0.542 69 Q N -0.764 119.118 119.800 0.137 0.000 2.084 69 Q HA -0.118 4.221 4.340 -0.002 0.000 0.202 69 Q C 2.241 178.290 176.000 0.082 0.000 0.978 69 Q CA 1.122 56.973 55.803 0.081 0.000 0.844 69 Q CB -0.259 28.521 28.738 0.071 0.000 0.898 69 Q HN 0.482 nan 8.270 nan 0.000 0.426 70 F N 1.154 121.101 119.950 -0.004 0.000 2.134 70 F HA -0.191 4.335 4.527 -0.001 0.000 0.299 70 F C 1.883 177.644 175.800 -0.065 0.000 1.097 70 F CA 1.148 59.138 58.000 -0.018 0.000 1.264 70 F CB -0.391 38.619 39.000 0.017 0.000 1.001 70 F HN 0.004 nan 8.300 nan 0.000 0.479 71 L N -0.812 120.256 121.223 -0.258 0.000 2.046 71 L HA -0.250 4.089 4.340 -0.002 0.000 0.208 71 L C 2.577 179.188 176.870 -0.431 0.000 1.077 71 L CA 1.535 56.108 54.840 -0.445 0.000 0.747 71 L CB -1.127 40.733 42.059 -0.332 0.000 0.896 71 L HN 0.076 nan 8.230 nan 0.000 0.432 72 S N -0.276 115.269 115.700 -0.258 0.000 2.359 72 S HA -0.267 4.202 4.470 -0.002 0.000 0.224 72 S C 1.875 176.335 174.600 -0.233 0.000 1.035 72 S CA 1.929 60.001 58.200 -0.213 0.000 1.018 72 S CB -0.285 62.845 63.200 -0.116 0.000 0.876 72 S HN 0.284 nan 8.310 nan 0.000 0.448 73 M N 1.533 120.998 119.600 -0.225 0.000 2.065 73 M HA -0.047 4.432 4.480 -0.002 0.000 0.259 73 M C 1.916 178.041 176.300 -0.293 0.000 1.071 73 M CA 1.426 56.607 55.300 -0.199 0.000 1.109 73 M CB -0.883 31.645 32.600 -0.120 0.000 1.313 73 M HN 0.284 nan 8.290 nan 0.000 0.408 74 L N 0.003 120.922 121.223 -0.507 0.000 2.013 74 L HA -0.207 4.132 4.340 -0.002 0.000 0.212 74 L C 2.193 178.799 176.870 -0.440 0.000 1.073 74 L CA 1.970 56.491 54.840 -0.532 0.000 0.753 74 L CB -0.887 40.672 42.059 -0.833 0.000 0.890 74 L HN 0.484 nan 8.230 nan 0.000 0.432 75 L N -0.919 119.997 121.223 -0.512 0.000 2.046 75 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 75 L C 2.680 179.392 176.870 -0.262 0.000 1.077 75 L CA 1.193 55.761 54.840 -0.454 0.000 0.747 75 L CB -0.663 41.119 42.059 -0.461 0.000 0.896 75 L HN 0.232 nan 8.230 nan 0.000 0.432 76 K N 0.266 120.538 120.400 -0.214 0.000 2.026 76 K HA -0.116 4.203 4.320 -0.002 0.000 0.208 76 K C 2.082 178.614 176.600 -0.113 0.000 1.048 76 K CA 1.288 57.493 56.287 -0.137 0.000 0.929 76 K CB -0.533 31.900 32.500 -0.112 0.000 0.713 76 K HN 0.308 nan 8.250 nan 0.000 0.439 77 L N 1.259 122.408 121.223 -0.123 0.000 2.191 77 L HA -0.104 4.235 4.340 -0.002 0.000 0.212 77 L C 2.215 179.042 176.870 -0.073 0.000 1.103 77 L CA 0.913 55.702 54.840 -0.085 0.000 0.769 77 L CB -0.503 41.509 42.059 -0.079 0.000 0.908 77 L HN 0.215 nan 8.230 nan 0.000 0.438 78 I N -4.540 115.972 120.570 -0.097 0.000 3.928 78 I HA 0.144 4.313 4.170 -0.002 0.000 0.335 78 I C 0.460 176.545 176.117 -0.052 0.000 1.325 78 I CA -0.127 61.136 61.300 -0.062 0.000 1.107 78 I CB -0.169 37.797 38.000 -0.056 0.000 1.014 78 I HN 0.205 nan 8.210 nan 0.000 0.400 79 N N 2.358 121.018 118.700 -0.066 0.000 2.721 79 N HA -0.174 4.565 4.740 -0.002 0.000 0.249 79 N C 0.415 175.900 175.510 -0.043 0.000 1.072 79 N CA 0.781 53.800 53.050 -0.051 0.000 0.710 79 N CB -0.470 37.998 38.487 -0.031 0.000 0.993 79 N HN 0.726 nan 8.380 nan 0.000 0.547 80 A N 0.321 123.104 122.820 -0.061 0.000 2.520 80 A HA 0.101 4.420 4.320 -0.002 0.000 0.245 80 A C 1.223 178.793 177.584 -0.023 0.000 1.072 80 A CA 0.532 52.552 52.037 -0.028 0.000 0.761 80 A CB 0.566 19.538 19.000 -0.047 0.000 1.004 80 A HN 0.410 nan 8.150 nan 0.000 0.499 81 K N 0.810 121.210 120.400 0.000 0.000 2.380 81 K HA 0.060 4.379 4.320 -0.002 0.000 0.200 81 K C 0.003 176.605 176.600 0.004 0.000 1.201 81 K CA 0.179 56.461 56.287 -0.007 0.000 0.916 81 K CB 0.327 32.818 32.500 -0.014 0.000 1.187 81 K HN 0.745 nan 8.250 nan 0.000 0.498 82 N N 1.548 120.256 118.700 0.013 0.000 2.469 82 N HA 0.099 4.838 4.740 -0.002 0.000 0.253 82 N C -1.134 174.455 175.510 0.131 0.000 0.970 82 N CA -0.108 52.945 53.050 0.005 0.000 0.940 82 N CB 1.274 39.694 38.487 -0.111 0.000 1.128 82 N HN 0.114 nan 8.380 nan 0.000 0.503 83 T N 0.376 115.049 114.554 0.198 0.000 2.888 83 T HA 0.638 4.987 4.350 -0.002 0.000 0.288 83 T C -0.545 174.317 174.700 0.270 0.000 1.063 83 T CA -0.909 61.369 62.100 0.296 0.000 1.010 83 T CB 1.255 70.291 68.868 0.280 0.000 1.214 83 T HN 0.389 nan 8.240 nan 0.000 0.533 84 M N 1.177 120.812 119.600 0.058 0.000 2.446 84 M HA 0.563 5.042 4.480 -0.002 0.000 0.294 84 M C -1.852 174.359 176.300 -0.149 0.000 1.158 84 M CA -0.466 54.758 55.300 -0.127 0.000 0.899 84 M CB 2.264 34.566 32.600 -0.497 0.000 1.687 84 M HN 1.002 nan 8.290 nan 0.000 0.455 85 E N 4.551 124.684 120.200 -0.110 0.000 2.224 85 E HA 0.536 4.885 4.350 -0.002 0.000 0.265 85 E C -1.851 174.655 176.600 -0.157 0.000 0.878 85 E CA -0.519 55.844 56.400 -0.062 0.000 0.759 85 E CB 1.686 31.432 29.700 0.077 0.000 1.164 85 E HN 0.720 nan 8.360 nan 0.000 0.414 86 I N 4.205 124.624 120.570 -0.252 0.000 2.354 86 I HA 0.538 4.707 4.170 -0.002 0.000 0.286 86 I C 0.058 176.038 176.117 -0.229 0.000 1.007 86 I CA -0.452 60.656 61.300 -0.320 0.000 1.167 86 I CB 1.659 39.318 38.000 -0.569 0.000 1.320 86 I HN 0.807 nan 8.210 nan 0.000 0.458 87 G N 4.225 112.959 108.800 -0.110 0.000 3.035 87 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.674 87 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.674 87 G C -0.222 174.737 174.900 0.099 0.000 1.159 87 G CA -0.540 44.554 45.100 -0.010 0.000 1.098 87 G HN 0.406 nan 8.290 nan 0.000 0.473 88 V N 3.329 123.343 119.914 0.167 0.000 2.581 88 V HA 0.269 4.388 4.120 -0.002 0.000 0.240 88 V C 1.303 177.583 176.094 0.309 0.000 1.054 88 V CA 1.283 63.722 62.300 0.232 0.000 1.076 88 V CB -0.773 31.200 31.823 0.249 0.000 0.748 88 V HN 1.788 nan 8.190 nan 0.000 0.474 89 Y N 1.846 122.241 120.300 0.159 0.000 2.585 89 Y HA -0.375 4.174 4.550 -0.002 0.000 0.097 89 Y C 1.083 177.055 175.900 0.119 0.000 1.739 89 Y CA 0.768 58.938 58.100 0.118 0.000 1.355 89 Y CB -1.044 37.466 38.460 0.083 0.000 1.997 89 Y HN 0.427 nan 8.280 nan 0.000 0.268 90 T N 2.345 116.660 114.554 -0.399 0.000 11.701 90 T HA -0.342 4.007 4.350 -0.002 0.000 0.417 90 T C 1.518 176.161 174.700 -0.095 0.000 1.459 90 T CA 3.689 65.539 62.100 -0.417 0.000 2.421 90 T CB -1.656 66.733 68.868 -0.799 0.000 2.867 90 T HN 2.533 nan 8.240 nan 0.000 0.931 91 G N -1.820 107.015 108.800 0.059 0.000 2.192 91 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.193 91 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.193 91 G C 0.331 175.307 174.900 0.127 0.000 0.999 91 G CA 0.700 45.881 45.100 0.134 0.000 0.659 91 G HN 0.630 nan 8.290 nan 0.000 0.503 92 Y N 2.359 122.701 120.300 0.070 0.000 2.097 92 Y HA -0.135 4.415 4.550 -0.001 0.000 0.282 92 Y C 2.939 178.884 175.900 0.075 0.000 1.152 92 Y CA 3.036 61.182 58.100 0.077 0.000 1.136 92 Y CB -0.210 38.316 38.460 0.109 0.000 0.975 92 Y HN 0.306 nan 8.280 nan 0.000 0.498 93 S N 0.462 116.356 115.700 0.322 0.000 2.368 93 S HA -0.215 4.254 4.470 -0.002 0.000 0.225 93 S C 2.103 176.731 174.600 0.047 0.000 1.030 93 S CA 1.406 59.715 58.200 0.182 0.000 0.999 93 S CB -0.727 62.637 63.200 0.273 0.000 0.844 93 S HN 0.459 nan 8.310 nan 0.000 0.459 94 L N 1.219 122.494 121.223 0.087 0.000 1.970 94 L HA -0.114 4.225 4.340 -0.002 0.000 0.212 94 L C 2.468 179.320 176.870 -0.031 0.000 1.071 94 L CA 1.444 56.314 54.840 0.050 0.000 0.751 94 L CB -0.472 41.647 42.059 0.100 0.000 0.889 94 L HN 0.349 nan 8.230 nan 0.000 0.432 95 L N -0.493 120.685 121.223 -0.076 0.000 1.990 95 L HA -0.281 4.058 4.340 -0.002 0.000 0.213 95 L C 2.715 179.461 176.870 -0.207 0.000 1.072 95 L CA 1.879 56.623 54.840 -0.161 0.000 0.755 95 L CB -0.497 41.421 42.059 -0.235 0.000 0.889 95 L HN 0.350 nan 8.230 nan 0.000 0.432 96 A N -0.831 121.842 122.820 -0.244 0.000 1.883 96 A HA -0.240 4.079 4.320 -0.002 0.000 0.217 96 A C 2.189 179.674 177.584 -0.165 0.000 1.186 96 A CA 2.496 54.403 52.037 -0.216 0.000 0.624 96 A CB -1.044 17.845 19.000 -0.186 0.000 0.822 96 A HN 0.533 nan 8.150 nan 0.000 0.444 97 T N 0.297 114.771 114.554 -0.133 0.000 2.708 97 T HA 0.002 4.351 4.350 -0.002 0.000 0.266 97 T C 2.223 176.859 174.700 -0.107 0.000 1.037 97 T CA 1.609 63.638 62.100 -0.117 0.000 1.146 97 T CB -0.507 68.334 68.868 -0.046 0.000 0.865 97 T HN 0.611 nan 8.240 nan 0.000 0.435 98 A N 1.096 123.855 122.820 -0.100 0.000 1.972 98 A HA 0.054 4.373 4.320 -0.002 0.000 0.219 98 A C 2.226 179.737 177.584 -0.123 0.000 1.169 98 A CA 1.108 53.079 52.037 -0.111 0.000 0.635 98 A CB -0.782 18.150 19.000 -0.114 0.000 0.810 98 A HN 0.492 nan 8.150 nan 0.000 0.446 99 L N -1.397 119.738 121.223 -0.146 0.000 2.395 99 L HA -0.027 4.312 4.340 -0.002 0.000 0.218 99 L C 2.756 179.569 176.870 -0.095 0.000 1.130 99 L CA 0.687 55.440 54.840 -0.145 0.000 0.826 99 L CB -0.222 41.699 42.059 -0.231 0.000 0.941 99 L HN 0.433 nan 8.230 nan 0.000 0.451 100 A N 0.362 123.116 122.820 -0.109 0.000 1.997 100 A HA 0.178 4.497 4.320 -0.002 0.000 0.212 100 A C 1.245 178.773 177.584 -0.093 0.000 1.178 100 A CA -0.120 51.855 52.037 -0.105 0.000 0.698 100 A CB -0.165 18.746 19.000 -0.148 0.000 0.842 100 A HN 0.326 nan 8.150 nan 0.000 0.458 101 I N -1.727 118.789 120.570 -0.090 0.000 2.945 101 I HA 0.351 4.520 4.170 -0.002 0.000 0.292 101 I C -2.298 173.793 176.117 -0.044 0.000 1.093 101 I CA -2.278 58.981 61.300 -0.069 0.000 1.336 101 I CB 0.209 38.173 38.000 -0.060 0.000 1.435 101 I HN -0.044 nan 8.210 nan 0.000 0.593 102 P HA -0.006 nan 4.420 nan 0.000 0.271 102 P C 0.123 177.431 177.300 0.014 0.000 1.244 102 P CA 0.057 63.153 63.100 -0.007 0.000 0.793 102 P CB 0.631 32.327 31.700 -0.007 0.000 0.984 103 E N 0.467 120.693 120.200 0.043 0.000 2.267 103 E HA -0.195 4.154 4.350 -0.002 0.000 0.197 103 E C 0.839 177.523 176.600 0.140 0.000 0.998 103 E CA 1.498 57.963 56.400 0.108 0.000 0.830 103 E CB -0.462 29.288 29.700 0.084 0.000 0.751 103 E HN 0.433 nan 8.360 nan 0.000 0.491 104 D N -1.498 118.942 120.400 0.067 0.000 2.463 104 D HA 0.119 4.758 4.640 -0.002 0.000 0.224 104 D C 0.605 176.917 176.300 0.020 0.000 1.174 104 D CA -0.090 53.943 54.000 0.056 0.000 0.829 104 D CB -0.338 40.482 40.800 0.034 0.000 0.993 104 D HN 0.088 nan 8.370 nan 0.000 0.497 105 G N 0.317 109.115 108.800 -0.002 0.000 2.503 105 G HA2 0.419 4.378 3.960 -0.002 0.000 0.257 105 G HA3 0.419 4.378 3.960 -0.002 0.000 0.257 105 G C -0.437 174.441 174.900 -0.037 0.000 1.214 105 G CA -0.524 44.562 45.100 -0.023 0.000 0.839 105 G HN 0.051 nan 8.290 nan 0.000 0.559 106 K N 0.109 120.496 120.400 -0.021 0.000 2.422 106 K HA 0.567 4.886 4.320 -0.002 0.000 0.251 106 K C -0.917 175.695 176.600 0.021 0.000 0.933 106 K CA -0.533 55.747 56.287 -0.012 0.000 0.798 106 K CB 2.664 35.158 32.500 -0.011 0.000 1.238 106 K HN 0.363 nan 8.250 nan 0.000 0.428 107 I N 3.059 123.644 120.570 0.025 0.000 2.499 107 I HA 0.232 4.401 4.170 -0.002 0.000 0.288 107 I C -1.242 174.905 176.117 0.051 0.000 1.048 107 I CA -1.095 60.237 61.300 0.054 0.000 1.062 107 I CB 1.725 39.745 38.000 0.034 0.000 1.238 107 I HN 0.317 nan 8.210 nan 0.000 0.426 108 L N 6.893 128.160 121.223 0.074 0.000 2.259 108 L HA 0.706 5.045 4.340 -0.002 0.000 0.288 108 L C 0.004 176.841 176.870 -0.054 0.000 1.051 108 L CA -0.035 54.819 54.840 0.023 0.000 0.824 108 L CB 0.660 42.764 42.059 0.076 0.000 1.206 108 L HN 0.690 nan 8.230 nan 0.000 0.429 109 A N 6.839 129.610 122.820 -0.082 0.000 2.271 109 A HA 0.763 5.082 4.320 -0.002 0.000 0.317 109 A C -0.459 176.923 177.584 -0.337 0.000 1.245 109 A CA -0.528 51.437 52.037 -0.121 0.000 0.857 109 A CB 0.428 19.424 19.000 -0.007 0.000 1.175 109 A HN 0.755 nan 8.150 nan 0.000 0.512 110 M N 2.486 121.897 119.600 -0.315 0.000 2.311 110 M HA 0.441 4.920 4.480 -0.002 0.000 0.325 110 M C -1.171 174.951 176.300 -0.296 0.000 1.061 110 M CA -0.305 54.745 55.300 -0.415 0.000 0.957 110 M CB 1.999 34.418 32.600 -0.301 0.000 1.646 110 M HN 0.763 nan 8.290 nan 0.000 0.434 111 D N 2.367 122.565 120.400 -0.337 0.000 2.803 111 D HA 0.274 4.913 4.640 -0.002 0.000 0.218 111 D C 0.357 176.652 176.300 -0.009 0.000 1.245 111 D CA -0.388 53.581 54.000 -0.052 0.000 0.821 111 D CB 1.839 42.754 40.800 0.193 0.000 1.626 111 D HN 0.749 nan 8.370 nan 0.000 0.487 112 I N 0.756 121.341 120.570 0.025 0.000 2.546 112 I HA -0.050 4.119 4.170 -0.002 0.000 0.255 112 I C 1.633 177.804 176.117 0.091 0.000 1.163 112 I CA 0.428 61.748 61.300 0.034 0.000 1.457 112 I CB -0.159 37.850 38.000 0.016 0.000 1.092 112 I HN 0.182 nan 8.210 nan 0.000 0.434 113 N N 2.185 120.970 118.700 0.141 0.000 2.158 113 N HA -0.217 4.522 4.740 -0.002 0.000 0.190 113 N C 1.495 177.148 175.510 0.238 0.000 1.060 113 N CA 2.198 55.350 53.050 0.171 0.000 0.872 113 N CB 0.178 38.773 38.487 0.180 0.000 1.055 113 N HN 0.437 nan 8.380 nan 0.000 0.452 114 K N -1.120 119.468 120.400 0.314 0.000 3.436 114 K HA -0.189 4.130 4.320 -0.002 0.000 0.294 114 K C 1.139 177.832 176.600 0.155 0.000 0.831 114 K CA 1.394 57.865 56.287 0.307 0.000 1.287 114 K CB -1.557 31.171 32.500 0.380 0.000 1.233 114 K HN 0.222 nan 8.250 nan 0.000 0.540 115 E N 0.932 121.223 120.200 0.152 0.000 2.047 115 E HA -0.078 4.271 4.350 -0.002 0.000 0.191 115 E C 1.445 178.095 176.600 0.084 0.000 0.987 115 E CA 1.554 58.019 56.400 0.109 0.000 0.799 115 E CB -0.155 29.633 29.700 0.145 0.000 0.752 115 E HN 0.361 nan 8.360 nan 0.000 0.449 116 N N 0.398 119.184 118.700 0.142 0.000 2.061 116 N HA -0.238 4.501 4.740 -0.002 0.000 0.193 116 N C 1.771 177.246 175.510 -0.059 0.000 1.030 116 N CA 1.346 54.424 53.050 0.048 0.000 0.856 116 N CB -0.666 37.891 38.487 0.116 0.000 1.023 116 N HN 0.252 nan 8.380 nan 0.000 0.424 117 Y N 1.895 122.113 120.300 -0.137 0.000 2.207 117 Y HA -0.151 4.398 4.550 -0.002 0.000 0.287 117 Y C 1.748 177.488 175.900 -0.266 0.000 1.156 117 Y CA 1.535 59.474 58.100 -0.268 0.000 1.182 117 Y CB -0.363 37.744 38.460 -0.587 0.000 0.979 117 Y HN 0.183 nan 8.280 nan 0.000 0.521 118 E N -0.502 119.410 120.200 -0.479 0.000 2.427 118 E HA -0.098 4.251 4.350 -0.002 0.000 0.196 118 E C 1.879 178.292 176.600 -0.312 0.000 1.028 118 E CA 0.498 56.597 56.400 -0.501 0.000 0.864 118 E CB -0.161 29.376 29.700 -0.272 0.000 0.813 118 E HN 0.379 nan 8.360 nan 0.000 0.514 119 L N -0.045 121.047 121.223 -0.219 0.000 2.141 119 L HA -0.039 4.300 4.340 -0.002 0.000 0.209 119 L C 2.005 178.777 176.870 -0.164 0.000 1.094 119 L CA 1.701 56.459 54.840 -0.136 0.000 0.763 119 L CB -0.207 41.800 42.059 -0.086 0.000 0.908 119 L HN 0.126 nan 8.230 nan 0.000 0.437 120 G N -2.334 106.328 108.800 -0.230 0.000 2.921 120 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.213 120 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.213 120 G C 1.351 176.112 174.900 -0.232 0.000 1.143 120 G CA 0.231 45.218 45.100 -0.188 0.000 0.764 120 G HN 0.264 nan 8.290 nan 0.000 0.542 121 L N 1.681 122.667 121.223 -0.394 0.000 2.081 121 L HA 0.054 4.393 4.340 -0.002 0.000 0.212 121 L C -0.094 176.651 176.870 -0.208 0.000 1.080 121 L CA 1.847 56.447 54.840 -0.399 0.000 0.754 121 L CB -0.786 40.915 42.059 -0.596 0.000 0.893 121 L HN 0.040 nan 8.230 nan 0.000 0.433 122 P HA -0.151 nan 4.420 nan 0.000 0.216 122 P C 2.018 179.272 177.300 -0.077 0.000 1.150 122 P CA 1.491 64.530 63.100 -0.103 0.000 0.837 122 P CB 0.003 31.652 31.700 -0.086 0.000 0.786 123 V N -0.431 119.434 119.914 -0.081 0.000 2.307 123 V HA -0.221 3.898 4.120 -0.002 0.000 0.245 123 V C 2.347 178.403 176.094 -0.063 0.000 1.045 123 V CA 1.603 63.867 62.300 -0.060 0.000 1.024 123 V CB -1.149 30.640 31.823 -0.058 0.000 0.651 123 V HN 0.050 nan 8.190 nan 0.000 0.449 124 I N -0.352 120.171 120.570 -0.079 0.000 2.264 124 I HA -0.288 3.881 4.170 -0.002 0.000 0.248 124 I C 2.557 178.651 176.117 -0.038 0.000 1.111 124 I CA 1.695 62.955 61.300 -0.067 0.000 1.382 124 I CB -0.402 37.568 38.000 -0.050 0.000 1.060 124 I HN 0.287 nan 8.210 nan 0.000 0.418 125 K N 0.634 121.012 120.400 -0.037 0.000 2.103 125 K HA -0.178 4.141 4.320 -0.002 0.000 0.204 125 K C 2.179 178.777 176.600 -0.003 0.000 1.052 125 K CA 0.972 57.252 56.287 -0.010 0.000 0.945 125 K CB -0.068 32.418 32.500 -0.024 0.000 0.722 125 K HN 0.172 nan 8.250 nan 0.000 0.443 126 K N 0.674 121.066 120.400 -0.013 0.000 2.211 126 K HA -0.056 4.263 4.320 -0.002 0.000 0.203 126 K C 1.570 178.180 176.600 0.016 0.000 1.050 126 K CA 1.056 57.343 56.287 -0.000 0.000 0.945 126 K CB 0.058 32.555 32.500 -0.004 0.000 0.732 126 K HN 0.078 nan 8.250 nan 0.000 0.451 127 A N 0.393 123.214 122.820 0.001 0.000 2.238 127 A HA 0.190 4.509 4.320 -0.002 0.000 0.208 127 A C 1.149 178.746 177.584 0.022 0.000 1.177 127 A CA 0.645 52.684 52.037 0.004 0.000 0.804 127 A CB -0.438 18.497 19.000 -0.108 0.000 0.823 127 A HN 0.486 nan 8.150 nan 0.000 0.482 128 G N -1.484 107.338 108.800 0.036 0.000 2.283 128 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.280 128 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.280 128 G C 0.585 175.583 174.900 0.163 0.000 1.029 128 G CA 0.566 45.711 45.100 0.074 0.000 0.840 128 G HN 1.167 nan 8.290 nan 0.000 0.505 129 V N 0.261 120.237 119.914 0.103 0.000 3.330 129 V HA 0.151 4.270 4.120 -0.002 0.000 0.309 129 V C 1.928 177.978 176.094 -0.074 0.000 1.481 129 V CA 1.085 63.408 62.300 0.038 0.000 1.068 129 V CB 0.180 31.965 31.823 -0.063 0.000 0.935 129 V HN 0.577 nan 8.190 nan 0.000 0.453 130 D N 0.357 120.783 120.400 0.043 0.000 2.309 130 D HA -0.276 4.363 4.640 -0.002 0.000 0.212 130 D C 1.580 177.900 176.300 0.034 0.000 0.968 130 D CA 1.438 55.457 54.000 0.033 0.000 0.882 130 D CB -0.428 40.402 40.800 0.051 0.000 0.918 130 D HN 0.761 nan 8.370 nan 0.000 0.503 131 H N 1.025 120.107 119.070 0.021 0.000 2.546 131 H HA 0.105 4.660 4.556 -0.002 0.000 0.277 131 H C 0.983 176.327 175.328 0.027 0.000 1.004 131 H CA 0.507 56.569 56.048 0.023 0.000 1.231 131 H CB -0.228 29.541 29.762 0.013 0.000 1.382 131 H HN 0.163 nan 8.280 nan 0.000 0.580 132 K N 0.711 120.839 120.400 -0.454 0.000 2.379 132 K HA 0.252 4.571 4.320 -0.002 0.000 0.194 132 K C 0.445 176.989 176.600 -0.094 0.000 1.031 132 K CA 0.017 56.136 56.287 -0.279 0.000 1.037 132 K CB 0.782 33.083 32.500 -0.331 0.000 0.824 132 K HN 0.213 nan 8.250 nan 0.000 0.516 133 I N 1.908 122.452 120.570 -0.043 0.000 2.395 133 I HA 0.030 4.199 4.170 -0.002 0.000 0.289 133 I C -0.331 175.826 176.117 0.066 0.000 1.023 133 I CA -0.483 60.835 61.300 0.030 0.000 1.350 133 I CB 0.837 38.887 38.000 0.083 0.000 1.409 133 I HN -0.073 nan 8.210 nan 0.000 0.507 134 D N 7.132 127.567 120.400 0.059 0.000 2.462 134 D HA 0.191 4.830 4.640 -0.002 0.000 0.249 134 D C -0.942 175.393 176.300 0.058 0.000 1.117 134 D CA -0.436 53.602 54.000 0.063 0.000 0.900 134 D CB 0.428 41.249 40.800 0.034 0.000 1.039 134 D HN 0.184 nan 8.370 nan 0.000 0.516 135 F N 2.948 122.849 119.950 -0.081 0.000 2.399 135 F HA 0.529 5.055 4.527 -0.002 0.000 0.342 135 F C -0.122 175.619 175.800 -0.099 0.000 1.106 135 F CA -0.369 57.520 58.000 -0.185 0.000 1.196 135 F CB 0.713 39.501 39.000 -0.352 0.000 1.163 135 F HN 0.122 nan 8.300 nan 0.000 0.547 136 R N 4.235 124.221 120.500 -0.857 0.000 2.483 136 R HA 0.186 4.525 4.340 -0.002 0.000 0.303 136 R C -1.140 174.680 176.300 -0.801 0.000 0.987 136 R CA -0.686 55.080 56.100 -0.557 0.000 0.881 136 R CB 1.368 31.471 30.300 -0.328 0.000 1.177 136 R HN 0.713 nan 8.270 nan 0.000 0.451 137 E N 1.900 121.856 120.200 -0.406 0.000 2.338 137 E HA 0.514 4.863 4.350 -0.002 0.000 0.272 137 E C -0.175 176.342 176.600 -0.139 0.000 1.029 137 E CA 0.143 56.419 56.400 -0.207 0.000 0.872 137 E CB 0.725 30.490 29.700 0.107 0.000 1.015 137 E HN 0.761 nan 8.360 nan 0.000 0.417 138 G N 3.523 112.258 108.800 -0.109 0.000 2.357 138 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.643 138 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.643 138 G C -2.934 171.924 174.900 -0.069 0.000 1.358 138 G CA -1.095 43.966 45.100 -0.066 0.000 0.986 138 G HN 0.495 nan 8.290 nan 0.000 0.620 139 P HA 0.372 nan 4.420 nan 0.000 0.264 139 P C 0.986 178.281 177.300 -0.009 0.000 1.183 139 P CA 0.787 63.884 63.100 -0.005 0.000 0.763 139 P CB 1.025 32.728 31.700 0.006 0.000 0.807 140 A N 3.812 126.649 122.820 0.028 0.000 1.897 140 A HA -0.116 4.203 4.320 -0.002 0.000 0.215 140 A C 2.058 179.698 177.584 0.095 0.000 1.181 140 A CA 1.147 53.188 52.037 0.007 0.000 0.620 140 A CB -1.296 17.636 19.000 -0.113 0.000 0.821 140 A HN 0.553 nan 8.150 nan 0.000 0.443 141 L N -0.359 120.992 121.223 0.213 0.000 1.997 141 L HA -0.198 4.141 4.340 -0.002 0.000 0.216 141 L C -0.327 176.570 176.870 0.045 0.000 1.074 141 L CA 2.255 57.173 54.840 0.130 0.000 0.763 141 L CB -1.442 40.636 42.059 0.030 0.000 0.890 141 L HN 0.242 nan 8.230 nan 0.000 0.434 142 P HA -0.186 nan 4.420 nan 0.000 0.214 142 P C 1.896 179.195 177.300 -0.002 0.000 1.169 142 P CA 1.526 64.628 63.100 0.003 0.000 0.908 142 P CB -0.005 31.693 31.700 -0.004 0.000 0.791 143 V N -0.903 119.003 119.914 -0.014 0.000 2.332 143 V HA -0.238 3.881 4.120 -0.002 0.000 0.248 143 V C 2.437 178.518 176.094 -0.021 0.000 1.055 143 V CA 1.638 63.922 62.300 -0.027 0.000 1.038 143 V CB -1.288 30.499 31.823 -0.060 0.000 0.651 143 V HN 0.050 nan 8.190 nan 0.000 0.450 144 L N 0.102 121.315 121.223 -0.017 0.000 1.989 144 L HA -0.178 4.161 4.340 -0.002 0.000 0.211 144 L C 2.311 179.179 176.870 -0.004 0.000 1.071 144 L CA 2.003 56.832 54.840 -0.019 0.000 0.749 144 L CB -1.504 40.564 42.059 0.015 0.000 0.890 144 L HN 0.350 nan 8.230 nan 0.000 0.431 145 D N -0.411 119.992 120.400 0.006 0.000 2.158 145 D HA -0.202 4.437 4.640 -0.002 0.000 0.197 145 D C 2.095 178.403 176.300 0.015 0.000 0.995 145 D CA 1.137 55.142 54.000 0.007 0.000 0.846 145 D CB 0.122 40.925 40.800 0.005 0.000 0.941 145 D HN 0.514 nan 8.370 nan 0.000 0.456 146 E N -0.101 120.107 120.200 0.012 0.000 2.072 146 E HA -0.083 4.266 4.350 -0.002 0.000 0.190 146 E C 2.290 178.910 176.600 0.033 0.000 0.982 146 E CA 0.585 56.996 56.400 0.018 0.000 0.803 146 E CB -0.114 29.591 29.700 0.009 0.000 0.755 146 E HN 0.319 nan 8.360 nan 0.000 0.453 147 M N 0.568 120.189 119.600 0.034 0.000 2.159 147 M HA -0.151 4.328 4.480 -0.002 0.000 0.263 147 M C 2.233 178.592 176.300 0.099 0.000 1.063 147 M CA 0.996 56.333 55.300 0.063 0.000 1.110 147 M CB -0.233 32.404 32.600 0.060 0.000 1.374 147 M HN 0.109 nan 8.290 nan 0.000 0.411 148 I N 1.027 121.641 120.570 0.073 0.000 2.335 148 I HA -0.273 3.896 4.170 -0.002 0.000 0.251 148 I C 2.129 178.377 176.117 0.218 0.000 1.129 148 I CA 1.712 63.086 61.300 0.123 0.000 1.402 148 I CB -1.035 36.987 38.000 0.037 0.000 1.069 148 I HN 0.358 nan 8.210 nan 0.000 0.424 149 K N 0.036 120.502 120.400 0.110 0.000 2.097 149 K HA -0.147 4.172 4.320 -0.002 0.000 0.206 149 K C 0.918 177.547 176.600 0.048 0.000 1.049 149 K CA 0.674 57.004 56.287 0.072 0.000 0.933 149 K CB -0.152 32.371 32.500 0.039 0.000 0.717 149 K HN 0.239 nan 8.250 nan 0.000 0.442 150 D N 0.648 121.081 120.400 0.056 0.000 2.325 150 D HA 0.019 4.658 4.640 -0.002 0.000 0.251 150 D C 0.927 177.211 176.300 -0.027 0.000 1.196 150 D CA 0.288 54.296 54.000 0.014 0.000 0.866 150 D CB 1.332 42.148 40.800 0.028 0.000 1.101 150 D HN 0.283 nan 8.370 nan 0.000 0.476 151 E N 4.181 124.283 120.200 -0.162 0.000 2.204 151 E HA -0.193 4.156 4.350 -0.002 0.000 0.195 151 E C 1.622 178.090 176.600 -0.221 0.000 0.990 151 E CA 1.086 57.243 56.400 -0.406 0.000 0.821 151 E CB -0.519 28.995 29.700 -0.309 0.000 0.750 151 E HN 0.565 nan 8.360 nan 0.000 0.477 152 K N 0.175 120.528 120.400 -0.079 0.000 2.442 152 K HA -0.024 4.295 4.320 -0.002 0.000 0.198 152 K C 1.524 178.141 176.600 0.028 0.000 1.042 152 K CA 0.796 57.068 56.287 -0.026 0.000 0.958 152 K CB 0.093 32.579 32.500 -0.023 0.000 0.766 152 K HN 0.245 nan 8.250 nan 0.000 0.474 153 N N 0.521 119.278 118.700 0.094 0.000 2.416 153 N HA -0.048 4.691 4.740 -0.002 0.000 0.177 153 N C 0.239 175.889 175.510 0.233 0.000 1.036 153 N CA 0.358 53.498 53.050 0.151 0.000 0.901 153 N CB 0.030 38.628 38.487 0.184 0.000 0.976 153 N HN 0.365 nan 8.380 nan 0.000 0.444 154 H N 0.218 119.310 119.070 0.035 0.000 2.972 154 H HA 0.047 4.602 4.556 -0.002 0.000 0.343 154 H C 1.057 176.407 175.328 0.037 0.000 1.054 154 H CA 0.358 56.429 56.048 0.039 0.000 1.412 154 H CB 0.451 30.225 29.762 0.020 0.000 1.385 154 H HN 0.254 nan 8.280 nan 0.000 0.600 155 G N 2.279 111.161 108.800 0.136 0.000 2.321 155 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.287 155 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.287 155 G C 0.875 175.814 174.900 0.066 0.000 1.018 155 G CA 0.906 46.063 45.100 0.094 0.000 0.855 155 G HN 0.699 nan 8.290 nan 0.000 0.507 156 S N -1.898 113.838 115.700 0.060 0.000 2.540 156 S HA 0.488 4.957 4.470 -0.002 0.000 0.218 156 S C 0.381 174.820 174.600 -0.269 0.000 0.977 156 S CA -0.337 57.798 58.200 -0.108 0.000 0.918 156 S CB 0.386 63.470 63.200 -0.193 0.000 0.806 156 S HN 0.419 nan 8.310 nan 0.000 0.496 157 Y N 1.462 121.761 120.300 -0.002 0.000 2.429 157 Y HA 0.500 5.050 4.550 -0.000 0.000 0.342 157 Y C 0.577 176.487 175.900 0.016 0.000 1.004 157 Y CA -1.076 57.022 58.100 -0.003 0.000 1.075 157 Y CB 1.461 39.901 38.460 -0.033 0.000 1.214 157 Y HN 0.002 nan 8.280 nan 0.000 0.455 158 D N 1.271 121.784 120.400 0.189 0.000 2.277 158 D HA -0.005 4.634 4.640 -0.002 0.000 0.209 158 D C -0.544 175.901 176.300 0.241 0.000 0.970 158 D CA 1.142 55.237 54.000 0.158 0.000 0.874 158 D CB 0.575 41.443 40.800 0.114 0.000 0.982 158 D HN 0.271 nan 8.370 nan 0.000 0.504 159 F N 0.652 120.641 119.950 0.066 0.000 2.581 159 F HA 0.476 5.002 4.527 -0.002 0.000 0.311 159 F C -1.807 173.995 175.800 0.004 0.000 1.113 159 F CA -1.058 56.953 58.000 0.018 0.000 0.935 159 F CB 1.592 40.583 39.000 -0.015 0.000 1.232 159 F HN -0.328 nan 8.300 nan 0.000 0.445 160 I N 6.602 126.649 120.570 -0.871 0.000 2.500 160 I HA 0.251 4.420 4.170 -0.002 0.000 0.286 160 I C -1.618 173.967 176.117 -0.886 0.000 1.063 160 I CA -0.664 60.199 61.300 -0.728 0.000 1.062 160 I CB 1.782 39.475 38.000 -0.512 0.000 1.223 160 I HN 0.439 nan 8.210 nan 0.000 0.435 161 F N 7.734 127.167 119.950 -0.860 0.000 2.415 161 F HA 0.567 5.093 4.527 -0.002 0.000 0.348 161 F C -0.476 175.043 175.800 -0.469 0.000 1.119 161 F CA -0.739 56.899 58.000 -0.603 0.000 1.069 161 F CB 1.304 40.145 39.000 -0.265 0.000 1.124 161 F HN 0.026 nan 8.300 nan 0.000 0.472 162 V N 5.842 125.192 119.914 -0.939 0.000 2.326 162 V HA 0.259 4.378 4.120 -0.002 0.000 0.281 162 V C -0.787 174.752 176.094 -0.924 0.000 1.015 162 V CA -0.498 61.261 62.300 -0.902 0.000 0.823 162 V CB 1.168 32.423 31.823 -0.946 0.000 1.009 162 V HN 0.660 nan 8.190 nan 0.000 0.436 163 D N 3.533 123.527 120.400 -0.677 0.000 2.945 163 D HA 0.645 5.284 4.640 -0.002 0.000 0.369 163 D C 0.213 176.454 176.300 -0.098 0.000 1.294 163 D CA 0.327 54.111 54.000 -0.359 0.000 0.778 163 D CB 1.058 41.632 40.800 -0.377 0.000 1.188 163 D HN 0.591 nan 8.370 nan 0.000 0.479 164 A N 0.048 122.860 122.820 -0.013 0.000 3.907 164 A HA 0.501 4.820 4.320 -0.002 0.000 0.166 164 A C 0.943 178.637 177.584 0.183 0.000 0.948 164 A CA 0.049 52.121 52.037 0.059 0.000 1.077 164 A CB -0.136 18.852 19.000 -0.020 0.000 1.553 164 A HN 0.146 nan 8.150 nan 0.000 0.740 165 D N -0.976 119.544 120.400 0.200 0.000 2.799 165 D HA -0.178 4.461 4.640 -0.002 0.000 0.309 165 D C 1.054 177.217 176.300 -0.227 0.000 1.223 165 D CA 2.682 56.726 54.000 0.074 0.000 1.133 165 D CB -0.072 40.825 40.800 0.161 0.000 1.548 165 D HN 0.558 nan 8.370 nan 0.000 0.547 166 K N -3.252 116.985 120.400 -0.272 0.000 2.185 166 K HA -0.112 4.207 4.320 -0.002 0.000 0.439 166 K C -0.256 176.010 176.600 -0.555 0.000 0.362 166 K CA 1.212 56.920 56.287 -0.964 0.000 1.960 166 K CB -1.469 30.443 32.500 -0.980 0.000 0.508 166 K HN 0.290 nan 8.250 nan 0.000 0.323 167 D N 0.618 120.731 120.400 -0.478 0.000 2.338 167 D HA 0.061 4.700 4.640 -0.002 0.000 0.239 167 D C 0.453 176.427 176.300 -0.543 0.000 1.095 167 D CA 0.446 53.791 54.000 -1.092 0.000 0.888 167 D CB -0.011 39.774 40.800 -1.691 0.000 0.899 167 D HN 0.272 nan 8.370 nan 0.000 0.525 168 N N -0.939 117.596 118.700 -0.275 0.000 2.118 168 N HA -0.012 4.727 4.740 -0.002 0.000 0.226 168 N C 0.507 175.842 175.510 -0.291 0.000 1.305 168 N CA -0.238 52.599 53.050 -0.356 0.000 0.890 168 N CB 0.317 38.500 38.487 -0.507 0.000 1.118 168 N HN 0.033 nan 8.380 nan 0.000 0.511 169 Y N 1.332 121.530 120.300 -0.169 0.000 2.145 169 Y HA -0.031 4.519 4.550 -0.001 0.000 0.286 169 Y C 2.246 178.104 175.900 -0.070 0.000 1.145 169 Y CA 0.496 58.608 58.100 0.021 0.000 1.148 169 Y CB -0.447 37.944 38.460 -0.115 0.000 0.981 169 Y HN 0.047 nan 8.280 nan 0.000 0.507 170 L N 0.418 121.659 121.223 0.030 0.000 2.079 170 L HA -0.236 4.103 4.340 -0.002 0.000 0.210 170 L C 1.746 178.626 176.870 0.018 0.000 1.081 170 L CA 1.690 56.532 54.840 0.003 0.000 0.752 170 L CB -1.051 41.000 42.059 -0.013 0.000 0.896 170 L HN 0.321 nan 8.230 nan 0.000 0.433 171 N N -0.946 117.698 118.700 -0.092 0.000 2.142 171 N HA -0.199 4.540 4.740 -0.002 0.000 0.186 171 N C 1.778 177.239 175.510 -0.081 0.000 1.023 171 N CA 1.083 54.048 53.050 -0.141 0.000 0.852 171 N CB -0.354 37.968 38.487 -0.276 0.000 0.998 171 N HN 0.280 nan 8.380 nan 0.000 0.424 172 Y N 0.863 121.189 120.300 0.043 0.000 2.145 172 Y HA -0.165 4.385 4.550 -0.002 0.000 0.286 172 Y C 2.591 178.529 175.900 0.064 0.000 1.145 172 Y CA 1.099 59.212 58.100 0.022 0.000 1.148 172 Y CB -1.190 37.273 38.460 0.005 0.000 0.981 172 Y HN 0.252 nan 8.280 nan 0.000 0.507 173 H N 0.467 119.653 119.070 0.194 0.000 2.357 173 H HA -0.171 4.384 4.556 -0.002 0.000 0.296 173 H C 2.069 177.431 175.328 0.056 0.000 1.108 173 H CA 2.151 58.284 56.048 0.141 0.000 1.273 173 H CB -0.095 29.709 29.762 0.070 0.000 1.367 173 H HN 0.211 nan 8.280 nan 0.000 0.498 174 K N -0.593 119.817 120.400 0.017 0.000 2.089 174 K HA -0.182 4.137 4.320 -0.002 0.000 0.210 174 K C 2.178 178.718 176.600 -0.100 0.000 1.048 174 K CA 2.017 58.267 56.287 -0.063 0.000 0.926 174 K CB 0.100 32.586 32.500 -0.023 0.000 0.714 174 K HN 0.387 nan 8.250 nan 0.000 0.448 175 R N -0.372 120.091 120.500 -0.062 0.000 2.225 175 R HA 0.072 4.411 4.340 -0.002 0.000 0.194 175 R C 1.933 178.160 176.300 -0.122 0.000 0.957 175 R CA 0.322 56.368 56.100 -0.090 0.000 1.042 175 R CB -0.625 29.644 30.300 -0.053 0.000 1.004 175 R HN 0.073 nan 8.270 nan 0.000 0.509 176 L N 1.672 122.844 121.223 -0.086 0.000 2.131 176 L HA -0.051 4.288 4.340 -0.002 0.000 0.210 176 L C 2.236 179.020 176.870 -0.144 0.000 1.092 176 L CA 0.987 55.757 54.840 -0.118 0.000 0.759 176 L CB -0.837 41.188 42.059 -0.058 0.000 0.903 176 L HN 0.078 nan 8.230 nan 0.000 0.435 177 I N -0.598 119.850 120.570 -0.203 0.000 2.567 177 I HA -0.251 3.918 4.170 -0.002 0.000 0.257 177 I C 1.820 177.850 176.117 -0.145 0.000 1.184 177 I CA 1.423 62.599 61.300 -0.207 0.000 1.451 177 I CB -0.308 37.489 38.000 -0.338 0.000 1.089 177 I HN 0.254 nan 8.210 nan 0.000 0.441 178 D N -0.748 119.542 120.400 -0.183 0.000 2.346 178 D HA 0.096 4.735 4.640 -0.002 0.000 0.206 178 D C 2.108 178.277 176.300 -0.217 0.000 1.001 178 D CA 0.601 54.466 54.000 -0.225 0.000 0.871 178 D CB 0.318 40.884 40.800 -0.390 0.000 0.943 178 D HN 0.340 nan 8.370 nan 0.000 0.518 179 L N 0.610 121.738 121.223 -0.157 0.000 2.307 179 L HA 0.072 4.411 4.340 -0.002 0.000 0.211 179 L C 0.631 177.547 176.870 0.077 0.000 1.099 179 L CA 0.176 54.999 54.840 -0.028 0.000 0.816 179 L CB 0.231 42.245 42.059 -0.074 0.000 0.952 179 L HN -0.208 nan 8.230 nan 0.000 0.455 180 V N 1.113 121.027 119.914 0.001 0.000 2.686 180 V HA 0.108 4.227 4.120 -0.002 0.000 0.295 180 V C 0.503 176.630 176.094 0.055 0.000 1.055 180 V CA -0.793 61.530 62.300 0.039 0.000 1.050 180 V CB 0.621 32.445 31.823 0.002 0.000 0.984 180 V HN 0.175 nan 8.190 nan 0.000 0.482 181 K N 4.169 124.615 120.400 0.076 0.000 2.090 181 K HA 0.317 4.636 4.320 -0.002 0.000 0.249 181 K C 1.138 177.768 176.600 0.049 0.000 0.995 181 K CA 0.075 56.397 56.287 0.058 0.000 0.914 181 K CB 1.457 33.989 32.500 0.054 0.000 1.057 181 K HN 0.501 nan 8.250 nan 0.000 0.462 182 V N -0.082 119.857 119.914 0.042 0.000 2.428 182 V HA -0.234 3.885 4.120 -0.002 0.000 0.255 182 V C 2.210 178.331 176.094 0.045 0.000 1.080 182 V CA 2.306 64.630 62.300 0.040 0.000 1.083 182 V CB -1.739 30.104 31.823 0.035 0.000 0.665 182 V HN 0.849 nan 8.190 nan 0.000 0.461 183 G N 0.745 109.572 108.800 0.045 0.000 2.574 183 G HA2 0.169 4.128 3.960 -0.002 0.000 0.220 183 G HA3 0.169 4.128 3.960 -0.002 0.000 0.220 183 G C 1.169 176.105 174.900 0.061 0.000 1.173 183 G CA 1.961 47.090 45.100 0.048 0.000 0.772 183 G HN 1.804 nan 8.290 nan 0.000 0.585 184 G N -2.165 106.677 108.800 0.070 0.000 2.472 184 G HA2 0.252 4.211 3.960 -0.002 0.000 0.205 184 G HA3 0.252 4.211 3.960 -0.002 0.000 0.205 184 G C -0.039 174.925 174.900 0.105 0.000 1.270 184 G CA 0.120 45.267 45.100 0.079 0.000 0.974 184 G HN 1.700 nan 8.290 nan 0.000 0.542 185 V N -1.015 118.965 119.914 0.110 0.000 3.411 185 V HA -0.126 3.993 4.120 -0.002 0.000 0.484 185 V C 0.150 176.264 176.094 0.033 0.000 0.682 185 V CA 1.190 63.580 62.300 0.150 0.000 2.023 185 V CB -1.268 30.725 31.823 0.283 0.000 2.468 185 V HN 1.307 nan 8.190 nan 0.000 0.502 186 I N 3.697 124.237 120.570 -0.051 0.000 2.534 186 I HA 0.727 4.896 4.170 -0.002 0.000 0.288 186 I C 0.585 176.527 176.117 -0.292 0.000 1.077 186 I CA -0.191 60.933 61.300 -0.292 0.000 1.051 186 I CB 2.357 40.212 38.000 -0.242 0.000 1.234 186 I HN 0.729 nan 8.210 nan 0.000 0.425 187 G N 5.300 113.866 108.800 -0.390 0.000 2.422 187 G HA2 0.578 4.537 3.960 -0.002 0.000 0.317 187 G HA3 0.578 4.537 3.960 -0.002 0.000 0.317 187 G C -1.540 173.113 174.900 -0.412 0.000 1.210 187 G CA -0.224 44.810 45.100 -0.110 0.000 0.930 187 G HN 0.353 nan 8.290 nan 0.000 0.468 188 Y N 1.498 121.787 120.300 -0.018 0.000 2.335 188 Y HA 0.326 4.875 4.550 -0.001 0.000 0.339 188 Y C 0.344 176.276 175.900 0.053 0.000 0.987 188 Y CA -0.731 57.316 58.100 -0.088 0.000 1.140 188 Y CB 1.765 40.233 38.460 0.014 0.000 1.173 188 Y HN 0.453 nan 8.280 nan 0.000 0.486 189 D N 1.451 121.919 120.400 0.113 0.000 2.253 189 D HA 0.236 4.875 4.640 -0.002 0.000 0.249 189 D C -0.262 176.198 176.300 0.267 0.000 1.049 189 D CA -0.085 54.019 54.000 0.173 0.000 0.929 189 D CB 0.534 41.336 40.800 0.004 0.000 1.176 189 D HN 0.621 nan 8.370 nan 0.000 0.437 190 N N 0.408 119.259 118.700 0.251 0.000 2.776 190 N HA -0.183 4.556 4.740 -0.002 0.000 0.249 190 N C 0.386 176.056 175.510 0.267 0.000 1.111 190 N CA 0.926 54.150 53.050 0.290 0.000 0.711 190 N CB -1.434 37.300 38.487 0.412 0.000 1.065 190 N HN 0.314 nan 8.380 nan 0.000 0.556 191 T N -0.315 114.362 114.554 0.206 0.000 2.977 191 T HA -0.039 4.310 4.350 -0.002 0.000 0.271 191 T C 1.323 176.104 174.700 0.134 0.000 1.105 191 T CA 0.814 63.002 62.100 0.147 0.000 1.116 191 T CB 0.036 68.995 68.868 0.152 0.000 0.878 191 T HN 0.389 nan 8.240 nan 0.000 0.509 192 L N -0.701 120.620 121.223 0.162 0.000 2.728 192 L HA 0.278 4.617 4.340 -0.002 0.000 0.238 192 L C 0.456 177.449 176.870 0.205 0.000 1.143 192 L CA -0.408 54.514 54.840 0.136 0.000 0.937 192 L CB -0.035 42.072 42.059 0.081 0.000 1.225 192 L HN 0.458 nan 8.230 nan 0.000 0.507 193 W N 3.499 124.794 121.300 -0.007 0.000 7.770 193 W HA -0.365 4.294 4.660 -0.002 0.000 0.420 193 W C 0.682 177.187 176.519 -0.024 0.000 1.677 193 W CA 0.823 58.158 57.345 -0.016 0.000 1.245 193 W CB -0.710 28.736 29.460 -0.022 0.000 2.908 193 W HN 0.609 nan 8.180 nan 0.000 1.678 194 N N 0.293 118.919 118.700 -0.123 0.000 2.754 194 N HA -0.218 4.521 4.740 -0.002 0.000 0.248 194 N C 1.063 176.500 175.510 -0.122 0.000 1.093 194 N CA 2.572 55.497 53.050 -0.207 0.000 0.699 194 N CB -1.332 36.904 38.487 -0.418 0.000 1.016 194 N HN 1.076 nan 8.380 nan 0.000 0.552 195 G N -1.088 107.692 108.800 -0.034 0.000 2.284 195 G HA2 -0.447 3.512 3.960 -0.002 0.000 0.268 195 G HA3 -0.447 3.512 3.960 -0.002 0.000 0.268 195 G C 1.065 175.964 174.900 -0.002 0.000 0.980 195 G CA 1.721 46.813 45.100 -0.014 0.000 0.631 195 G HN 1.564 nan 8.290 nan 0.000 0.548 196 S N 0.033 115.723 115.700 -0.016 0.000 2.520 196 S HA -0.067 4.402 4.470 -0.002 0.000 0.249 196 S C 2.325 176.967 174.600 0.069 0.000 0.983 196 S CA 2.123 60.332 58.200 0.015 0.000 0.958 196 S CB -0.609 62.598 63.200 0.011 0.000 0.750 196 S HN 1.762 nan 8.310 nan 0.000 0.527 197 V N -0.274 119.691 119.914 0.085 0.000 3.305 197 V HA 0.182 4.301 4.120 -0.002 0.000 0.269 197 V C 1.474 177.583 176.094 0.024 0.000 1.157 197 V CA 0.803 63.141 62.300 0.063 0.000 1.157 197 V CB -0.917 30.945 31.823 0.066 0.000 0.772 197 V HN 0.779 nan 8.190 nan 0.000 0.498 198 V N -3.616 116.307 119.914 0.016 0.000 3.355 198 V HA 0.772 4.891 4.120 -0.002 0.000 0.330 198 V C 0.781 176.873 176.094 -0.003 0.000 1.479 198 V CA -0.281 62.021 62.300 0.003 0.000 1.150 198 V CB -0.555 31.268 31.823 0.001 0.000 1.044 198 V HN 0.516 nan 8.190 nan 0.000 0.501 199 A N 2.907 125.726 122.820 -0.002 0.000 2.462 199 A HA 0.606 4.925 4.320 -0.002 0.000 0.243 199 A C -1.527 176.051 177.584 -0.010 0.000 1.076 199 A CA -0.741 51.290 52.037 -0.009 0.000 0.773 199 A CB -0.429 18.564 19.000 -0.013 0.000 1.010 199 A HN 0.515 nan 8.150 nan 0.000 0.493 200 P HA 0.144 nan 4.420 nan 0.000 0.262 200 P C -2.588 174.705 177.300 -0.011 0.000 1.199 200 P CA -0.923 62.170 63.100 -0.011 0.000 0.763 200 P CB -0.077 31.617 31.700 -0.011 0.000 0.790 201 P HA -0.018 nan 4.420 nan 0.000 0.235 201 P C -0.284 177.009 177.300 -0.011 0.000 1.670 201 P CA 0.838 63.930 63.100 -0.013 0.000 1.017 201 P CB -0.789 30.902 31.700 -0.015 0.000 1.945 202 D N -2.085 118.309 120.400 -0.010 0.000 3.691 202 D HA 0.007 4.646 4.640 -0.002 0.000 0.377 202 D C 0.033 176.328 176.300 -0.007 0.000 0.761 202 D CA -0.347 53.648 54.000 -0.008 0.000 0.869 202 D CB -0.884 39.911 40.800 -0.008 0.000 1.713 202 D HN 0.065 nan 8.370 nan 0.000 0.229 203 A N 1.222 124.037 122.820 -0.009 0.000 3.056 203 A HA 0.646 4.965 4.320 -0.002 0.000 0.328 203 A C -2.276 175.302 177.584 -0.011 0.000 1.233 203 A CA -1.211 50.820 52.037 -0.010 0.000 0.965 203 A CB -0.209 18.784 19.000 -0.013 0.000 1.123 203 A HN 0.043 nan 8.150 nan 0.000 0.502 204 P HA 0.115 nan 4.420 nan 0.000 0.264 204 P C -0.655 176.639 177.300 -0.010 0.000 1.156 204 P CA 0.865 63.963 63.100 -0.004 0.000 0.756 204 P CB 0.204 31.905 31.700 0.002 0.000 0.764 205 L N 1.972 123.187 121.223 -0.013 0.000 2.279 205 L HA 0.651 4.990 4.340 -0.002 0.000 0.262 205 L C 0.337 177.194 176.870 -0.021 0.000 1.019 205 L CA -1.476 53.344 54.840 -0.033 0.000 0.823 205 L CB 0.368 42.393 42.059 -0.056 0.000 1.358 205 L HN 0.038 nan 8.230 nan 0.000 0.432 206 R N 0.647 121.120 120.500 -0.046 0.000 2.697 206 R HA -0.008 4.331 4.340 -0.002 0.000 0.265 206 R C 1.058 177.379 176.300 0.035 0.000 1.009 206 R CA 0.048 56.154 56.100 0.012 0.000 1.099 206 R CB -0.106 30.208 30.300 0.022 0.000 0.965 206 R HN 0.726 nan 8.270 nan 0.000 0.428 207 K N 2.127 122.603 120.400 0.127 0.000 2.074 207 K HA -0.250 4.069 4.320 -0.002 0.000 0.209 207 K C 1.812 178.541 176.600 0.215 0.000 1.048 207 K CA 2.061 58.435 56.287 0.146 0.000 0.926 207 K CB -0.175 32.408 32.500 0.138 0.000 0.713 207 K HN 0.659 nan 8.250 nan 0.000 0.444 208 Y N -1.368 119.032 120.300 0.168 0.000 2.337 208 Y HA -0.027 4.522 4.550 -0.002 0.000 0.293 208 Y C 1.916 178.117 175.900 0.502 0.000 1.123 208 Y CA 0.668 58.932 58.100 0.274 0.000 1.201 208 Y CB -0.892 37.749 38.460 0.301 0.000 1.011 208 Y HN -0.092 nan 8.280 nan 0.000 0.545 209 V N 1.853 121.550 119.914 -0.362 0.000 2.515 209 V HA -0.182 3.937 4.120 -0.002 0.000 0.250 209 V C 2.636 178.941 176.094 0.352 0.000 1.058 209 V CA 2.214 64.541 62.300 0.045 0.000 1.064 209 V CB -0.620 30.892 31.823 -0.518 0.000 0.675 209 V HN 0.542 nan 8.190 nan 0.000 0.461 210 R N -1.509 119.077 120.500 0.143 0.000 2.096 210 R HA -0.208 4.131 4.340 -0.002 0.000 0.235 210 R C 2.263 178.642 176.300 0.131 0.000 1.127 210 R CA 2.288 58.461 56.100 0.121 0.000 0.968 210 R CB -0.685 29.660 30.300 0.076 0.000 0.861 210 R HN 0.718 nan 8.270 nan 0.000 0.440 211 Y N -0.090 120.240 120.300 0.050 0.000 2.109 211 Y HA -0.216 4.333 4.550 -0.002 0.000 0.285 211 Y C 1.420 177.304 175.900 -0.028 0.000 1.131 211 Y CA 1.733 59.807 58.100 -0.044 0.000 1.121 211 Y CB -0.421 37.947 38.460 -0.153 0.000 0.987 211 Y HN 0.053 nan 8.280 nan 0.000 0.495 212 Y N 0.449 120.875 120.300 0.209 0.000 2.574 212 Y HA -0.074 4.476 4.550 -0.002 0.000 0.294 212 Y C 2.600 178.261 175.900 -0.398 0.000 1.142 212 Y CA 1.164 59.197 58.100 -0.111 0.000 1.314 212 Y CB -0.549 37.656 38.460 -0.425 0.000 0.991 212 Y HN 0.136 nan 8.280 nan 0.000 0.555 213 R N 0.595 121.060 120.500 -0.059 0.000 2.081 213 R HA -0.159 4.180 4.340 -0.002 0.000 0.235 213 R C 1.394 177.581 176.300 -0.188 0.000 1.131 213 R CA 1.902 57.963 56.100 -0.065 0.000 0.960 213 R CB -0.124 30.255 30.300 0.132 0.000 0.856 213 R HN 0.269 nan 8.270 nan 0.000 0.436 214 D N -0.129 120.085 120.400 -0.310 0.000 2.144 214 D HA -0.180 4.459 4.640 -0.002 0.000 0.199 214 D C 1.727 177.709 176.300 -0.529 0.000 0.984 214 D CA 1.195 54.927 54.000 -0.446 0.000 0.834 214 D CB -0.291 40.134 40.800 -0.624 0.000 0.955 214 D HN 0.218 nan 8.370 nan 0.000 0.465 215 F N 1.033 120.797 119.950 -0.310 0.000 2.113 215 F HA -0.136 4.390 4.527 -0.002 0.000 0.297 215 F C 2.597 178.211 175.800 -0.309 0.000 1.103 215 F CA 0.449 58.268 58.000 -0.302 0.000 1.248 215 F CB -0.936 37.875 39.000 -0.314 0.000 0.999 215 F HN -0.187 nan 8.300 nan 0.000 0.475 216 V N 0.553 120.343 119.914 -0.205 0.000 2.255 216 V HA -0.309 3.810 4.120 -0.002 0.000 0.247 216 V C 2.486 178.492 176.094 -0.147 0.000 1.051 216 V CA 1.757 63.913 62.300 -0.239 0.000 1.018 216 V CB -0.888 30.757 31.823 -0.296 0.000 0.641 216 V HN 0.294 nan 8.190 nan 0.000 0.445 217 L N -0.090 121.054 121.223 -0.131 0.000 2.021 217 L HA -0.287 4.052 4.340 -0.002 0.000 0.215 217 L C 2.660 179.465 176.870 -0.109 0.000 1.074 217 L CA 2.415 57.195 54.840 -0.100 0.000 0.760 217 L CB -0.829 41.169 42.059 -0.102 0.000 0.889 217 L HN 0.499 nan 8.230 nan 0.000 0.433 218 E N 0.445 120.561 120.200 -0.139 0.000 2.058 218 E HA -0.270 4.079 4.350 -0.002 0.000 0.194 218 E C 2.342 178.881 176.600 -0.102 0.000 0.997 218 E CA 1.311 57.636 56.400 -0.124 0.000 0.801 218 E CB -0.052 29.559 29.700 -0.148 0.000 0.746 218 E HN 0.396 nan 8.360 nan 0.000 0.450 219 L N 1.449 122.605 121.223 -0.112 0.000 1.989 219 L HA -0.230 4.109 4.340 -0.002 0.000 0.211 219 L C 1.897 178.679 176.870 -0.146 0.000 1.071 219 L CA 1.955 56.709 54.840 -0.144 0.000 0.749 219 L CB -1.121 40.835 42.059 -0.171 0.000 0.890 219 L HN 0.223 nan 8.230 nan 0.000 0.431 220 N N 0.654 119.288 118.700 -0.110 0.000 2.061 220 N HA -0.226 4.513 4.740 -0.002 0.000 0.193 220 N C 1.715 177.184 175.510 -0.068 0.000 1.030 220 N CA 1.554 54.557 53.050 -0.078 0.000 0.856 220 N CB -0.269 38.191 38.487 -0.045 0.000 1.023 220 N HN 0.445 nan 8.380 nan 0.000 0.424 221 K N 0.895 121.255 120.400 -0.065 0.000 2.032 221 K HA -0.031 4.288 4.320 -0.002 0.000 0.209 221 K C 2.170 178.739 176.600 -0.051 0.000 1.048 221 K CA 1.306 57.562 56.287 -0.051 0.000 0.927 221 K CB -0.233 32.236 32.500 -0.052 0.000 0.712 221 K HN 0.140 nan 8.250 nan 0.000 0.441 222 A N 1.482 124.262 122.820 -0.067 0.000 1.883 222 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 222 A C 2.117 179.662 177.584 -0.064 0.000 1.186 222 A CA 1.366 53.369 52.037 -0.057 0.000 0.624 222 A CB -0.564 18.397 19.000 -0.065 0.000 0.822 222 A HN 0.127 nan 8.150 nan 0.000 0.444 223 L N -0.442 120.709 121.223 -0.119 0.000 2.046 223 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 223 L C 2.884 179.732 176.870 -0.038 0.000 1.077 223 L CA 1.940 56.704 54.840 -0.126 0.000 0.747 223 L CB -1.013 40.939 42.059 -0.177 0.000 0.896 223 L HN 0.400 nan 8.230 nan 0.000 0.432 224 A N -1.857 120.946 122.820 -0.028 0.000 2.125 224 A HA -0.060 4.259 4.320 -0.002 0.000 0.219 224 A C 1.933 179.520 177.584 0.005 0.000 1.156 224 A CA 1.426 53.461 52.037 -0.004 0.000 0.671 224 A CB -0.360 18.636 19.000 -0.006 0.000 0.794 224 A HN 0.253 nan 8.150 nan 0.000 0.459 225 V N 0.165 120.080 119.914 0.001 0.000 3.427 225 V HA 0.069 4.188 4.120 -0.002 0.000 0.305 225 V C -0.050 176.060 176.094 0.025 0.000 1.412 225 V CA -0.015 62.291 62.300 0.010 0.000 1.086 225 V CB 0.145 31.968 31.823 0.001 0.000 0.964 225 V HN 0.452 nan 8.190 nan 0.000 0.439 226 D N 1.415 121.839 120.400 0.040 0.000 2.336 226 D HA 0.184 4.823 4.640 -0.002 0.000 0.249 226 D C -1.527 174.814 176.300 0.068 0.000 1.213 226 D CA -1.970 52.074 54.000 0.073 0.000 0.870 226 D CB 2.074 42.960 40.800 0.143 0.000 1.076 226 D HN 0.093 nan 8.370 nan 0.000 0.483 227 P HA -0.057 nan 4.420 nan 0.000 0.219 227 P C 0.875 178.205 177.300 0.050 0.000 1.146 227 P CA 0.891 64.017 63.100 0.044 0.000 0.808 227 P CB 0.255 31.975 31.700 0.033 0.000 0.779 228 R N -0.549 119.987 120.500 0.060 0.000 2.307 228 R HA 0.128 4.467 4.340 -0.002 0.000 0.199 228 R C 1.244 177.590 176.300 0.077 0.000 1.000 228 R CA 0.419 56.553 56.100 0.057 0.000 1.023 228 R CB -0.547 29.777 30.300 0.039 0.000 0.908 228 R HN 0.362 nan 8.270 nan 0.000 0.473 229 I N -4.135 116.494 120.570 0.097 0.000 3.206 229 I HA 0.415 4.584 4.170 -0.002 0.000 0.313 229 I C 0.284 176.453 176.117 0.086 0.000 1.103 229 I CA -0.911 60.454 61.300 0.109 0.000 0.985 229 I CB 2.215 40.313 38.000 0.164 0.000 1.240 229 I HN -0.324 nan 8.210 nan 0.000 0.464 230 E N 1.592 121.845 120.200 0.089 0.000 2.228 230 E HA 0.328 4.677 4.350 -0.002 0.000 0.197 230 E C 0.351 176.998 176.600 0.079 0.000 0.909 230 E CA 0.965 57.411 56.400 0.076 0.000 0.911 230 E CB 0.225 29.970 29.700 0.075 0.000 0.887 230 E HN 0.684 nan 8.360 nan 0.000 0.481 231 I N -1.366 119.262 120.570 0.097 0.000 8.934 231 I HA -0.310 3.859 4.170 -0.002 0.000 0.126 231 I C -0.957 175.214 176.117 0.091 0.000 1.836 231 I CA 0.296 61.656 61.300 0.100 0.000 2.081 231 I CB -1.122 36.928 38.000 0.083 0.000 3.873 231 I HN 0.297 nan 8.210 nan 0.000 0.183 232 C N 7.958 127.321 119.300 0.105 0.000 2.716 232 C HA 0.634 5.093 4.460 -0.002 0.000 0.366 232 C C 0.009 175.056 174.990 0.095 0.000 1.073 232 C CA -0.705 58.368 59.018 0.092 0.000 1.260 232 C CB 1.436 29.238 27.740 0.103 0.000 1.755 232 C HN 0.867 nan 8.230 nan 0.000 0.475 233 M N 6.672 126.313 119.600 0.068 0.000 2.365 233 M HA 0.333 4.812 4.480 -0.002 0.000 0.350 233 M C -0.599 175.721 176.300 0.033 0.000 1.274 233 M CA -0.007 55.331 55.300 0.064 0.000 1.252 233 M CB 0.350 32.982 32.600 0.052 0.000 1.297 233 M HN 0.547 nan 8.290 nan 0.000 0.438 234 L N 6.153 127.386 121.223 0.017 0.000 2.319 234 L HA 0.284 4.623 4.340 -0.002 0.000 0.280 234 L C -1.389 175.456 176.870 -0.042 0.000 1.099 234 L CA -1.402 53.399 54.840 -0.066 0.000 0.828 234 L CB 0.889 42.812 42.059 -0.227 0.000 1.150 234 L HN 0.379 nan 8.230 nan 0.000 0.442 235 P HA 0.019 nan 4.420 nan 0.000 0.258 235 P C -0.124 177.159 177.300 -0.027 0.000 1.559 235 P CA 0.030 63.119 63.100 -0.019 0.000 0.855 235 P CB -0.243 31.449 31.700 -0.014 0.000 1.594 236 V N -3.337 116.547 119.914 -0.049 0.000 2.686 236 V HA 0.705 4.824 4.120 -0.002 0.000 0.295 236 V C 1.243 177.360 176.094 0.039 0.000 1.057 236 V CA 0.163 62.450 62.300 -0.021 0.000 1.012 236 V CB 0.210 31.985 31.823 -0.080 0.000 1.006 236 V HN 0.472 nan 8.190 nan 0.000 0.477 237 G N 3.307 112.135 108.800 0.046 0.000 2.596 237 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.304 237 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.304 237 G C 0.394 175.302 174.900 0.013 0.000 1.189 237 G CA 0.958 46.088 45.100 0.050 0.000 0.986 237 G HN 1.180 nan 8.290 nan 0.000 0.548 238 D N 2.004 122.448 120.400 0.072 0.000 2.462 238 D HA 0.496 5.135 4.640 -0.002 0.000 0.221 238 D C 0.759 177.123 176.300 0.107 0.000 1.173 238 D CA 1.719 55.759 54.000 0.068 0.000 0.831 238 D CB -0.372 40.486 40.800 0.098 0.000 1.001 238 D HN 1.947 nan 8.370 nan 0.000 0.499 239 G N 0.950 109.811 108.800 0.101 0.000 3.039 239 G HA2 -0.040 3.919 3.960 -0.002 0.000 0.686 239 G HA3 -0.040 3.919 3.960 -0.002 0.000 0.686 239 G C -0.778 174.224 174.900 0.170 0.000 1.066 239 G CA -0.431 44.735 45.100 0.110 0.000 0.774 239 G HN 0.148 nan 8.290 nan 0.000 0.591 240 I N 0.744 121.420 120.570 0.176 0.000 2.498 240 I HA 0.571 4.740 4.170 -0.002 0.000 0.290 240 I C 0.253 176.502 176.117 0.220 0.000 1.032 240 I CA -0.906 60.547 61.300 0.255 0.000 1.073 240 I CB 1.534 39.745 38.000 0.351 0.000 1.251 240 I HN 0.428 nan 8.210 nan 0.000 0.426 241 T N 6.500 121.200 114.554 0.243 0.000 2.753 241 T HA 0.494 4.843 4.350 -0.002 0.000 0.297 241 T C 0.062 174.905 174.700 0.238 0.000 0.981 241 T CA -0.184 62.046 62.100 0.216 0.000 0.956 241 T CB 0.360 69.353 68.868 0.208 0.000 0.936 241 T HN 0.206 nan 8.240 nan 0.000 0.463 242 I N 3.768 124.472 120.570 0.222 0.000 2.337 242 I HA 0.215 4.384 4.170 -0.002 0.000 0.291 242 I C 0.114 176.338 176.117 0.179 0.000 1.046 242 I CA -0.340 61.095 61.300 0.225 0.000 1.324 242 I CB 0.149 38.312 38.000 0.272 0.000 1.409 242 I HN 0.656 nan 8.210 nan 0.000 0.494 243 C N 6.662 126.059 119.300 0.160 0.000 2.298 243 C HA 0.548 5.007 4.460 -0.002 0.000 0.323 243 C C 0.521 175.589 174.990 0.130 0.000 1.284 243 C CA -0.962 58.148 59.018 0.153 0.000 1.577 243 C CB 0.520 28.381 27.740 0.201 0.000 2.249 243 C HN 0.678 nan 8.230 nan 0.000 0.497 244 R N 2.777 123.348 120.500 0.118 0.000 2.255 244 R HA 0.384 4.723 4.340 -0.002 0.000 0.326 244 R C 0.063 176.418 176.300 0.091 0.000 0.986 244 R CA -0.430 55.730 56.100 0.100 0.000 0.847 244 R CB 0.570 30.923 30.300 0.089 0.000 1.111 244 R HN 0.815 nan 8.270 nan 0.000 0.452 245 R N 5.306 125.855 120.500 0.081 0.000 2.389 245 R HA 0.099 4.438 4.340 -0.002 0.000 0.295 245 R C 0.981 177.315 176.300 0.056 0.000 1.075 245 R CA 0.063 56.204 56.100 0.068 0.000 1.005 245 R CB 0.499 30.829 30.300 0.051 0.000 0.987 245 R HN 0.824 nan 8.270 nan 0.000 0.452 246 I N 0.202 120.803 120.570 0.052 0.000 4.181 246 I HA 0.273 4.442 4.170 -0.002 0.000 0.331 246 I C -0.660 175.478 176.117 0.035 0.000 1.312 246 I CA -0.421 60.905 61.300 0.043 0.000 1.146 246 I CB 0.216 38.242 38.000 0.044 0.000 1.074 246 I HN 0.496 nan 8.210 nan 0.000 0.402 247 K N 0.000 120.420 120.400 0.033 0.000 2.780 247 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 247 K CA 0.000 56.303 56.287 0.026 0.000 0.838 247 K CB 0.000 32.515 32.500 0.025 0.000 1.064 247 K HN 0.000 nan 8.250 nan 0.000 0.543