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 1sus_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 0.000 176.520 176.600 -0.133 0.000 0.988 21 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 21 K CB 0.000 32.473 32.500 -0.046 0.000 1.064 22 S N -0.826 114.761 115.700 -0.189 0.000 2.688 22 S HA 0.466 4.934 4.470 -0.002 0.000 0.275 22 S C 0.069 174.557 174.600 -0.187 0.000 1.175 22 S CA -1.007 57.006 58.200 -0.312 0.000 0.818 22 S CB 0.740 63.496 63.200 -0.739 0.000 1.157 22 S HN 0.508 nan 8.310 nan 0.000 0.482 23 L N 0.415 121.534 121.223 -0.173 0.000 2.558 23 L HA 0.297 4.636 4.340 -0.002 0.000 0.225 23 L C 0.410 177.244 176.870 -0.061 0.000 1.128 23 L CA 0.176 54.963 54.840 -0.089 0.000 0.868 23 L CB -0.514 41.510 42.059 -0.058 0.000 1.006 23 L HN 0.440 nan 8.230 nan 0.000 0.454 24 L N -0.388 120.793 121.223 -0.069 0.000 2.505 24 L HA 0.018 4.357 4.340 -0.002 0.000 0.226 24 L C 1.826 178.695 176.870 -0.002 0.000 1.211 24 L CA 0.031 54.864 54.840 -0.012 0.000 0.828 24 L CB 0.217 42.296 42.059 0.034 0.000 1.331 24 L HN 0.159 nan 8.230 nan 0.000 0.513 25 Q N -0.111 119.700 119.800 0.019 0.000 2.212 25 Q HA 0.016 4.355 4.340 -0.002 0.000 0.199 25 Q C 0.282 176.297 176.000 0.024 0.000 0.950 25 Q CA 0.795 56.607 55.803 0.016 0.000 0.863 25 Q CB 0.220 28.968 28.738 0.017 0.000 0.944 25 Q HN 0.628 nan 8.270 nan 0.000 0.465 26 S N -0.378 115.349 115.700 0.045 0.000 2.549 26 S HA 0.252 4.721 4.470 -0.002 0.000 0.280 26 S C -0.291 174.368 174.600 0.098 0.000 1.109 26 S CA -0.811 57.422 58.200 0.056 0.000 0.905 26 S CB 1.832 65.062 63.200 0.050 0.000 1.081 26 S HN 0.101 nan 8.310 nan 0.000 0.477 27 D N 1.730 122.190 120.400 0.100 0.000 2.263 27 D HA -0.034 4.605 4.640 -0.002 0.000 0.208 27 D C 1.936 178.346 176.300 0.183 0.000 0.971 27 D CA 1.399 55.495 54.000 0.160 0.000 0.867 27 D CB -0.255 40.620 40.800 0.125 0.000 0.929 27 D HN 0.699 nan 8.370 nan 0.000 0.492 28 A N 1.109 124.005 122.820 0.126 0.000 1.929 28 A HA -0.041 4.278 4.320 -0.002 0.000 0.216 28 A C 2.236 179.907 177.584 0.145 0.000 1.176 28 A CA 0.346 52.452 52.037 0.114 0.000 0.628 28 A CB -0.628 18.415 19.000 0.071 0.000 0.816 28 A HN 0.197 nan 8.150 nan 0.000 0.444 29 L N -1.615 119.695 121.223 0.145 0.000 2.046 29 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 29 L C 2.531 179.543 176.870 0.236 0.000 1.077 29 L CA 2.082 57.027 54.840 0.175 0.000 0.747 29 L CB -0.429 41.709 42.059 0.132 0.000 0.896 29 L HN 0.586 nan 8.230 nan 0.000 0.432 30 Y N 0.714 121.061 120.300 0.079 0.000 2.097 30 Y HA -0.319 4.230 4.550 -0.002 0.000 0.282 30 Y C 2.751 178.679 175.900 0.046 0.000 1.152 30 Y CA 1.718 59.849 58.100 0.052 0.000 1.136 30 Y CB -0.529 37.956 38.460 0.041 0.000 0.975 30 Y HN 0.250 nan 8.280 nan 0.000 0.498 31 Q N -0.734 119.045 119.800 -0.036 0.000 2.077 31 Q HA -0.279 4.060 4.340 -0.002 0.000 0.206 31 Q C 2.212 178.175 176.000 -0.062 0.000 0.989 31 Q CA 2.153 57.890 55.803 -0.110 0.000 0.853 31 Q CB -1.323 27.446 28.738 0.052 0.000 0.907 31 Q HN 0.738 nan 8.270 nan 0.000 0.418 32 Y N 1.293 121.559 120.300 -0.057 0.000 2.151 32 Y HA -0.243 4.306 4.550 -0.002 0.000 0.284 32 Y C 2.042 177.892 175.900 -0.084 0.000 1.166 32 Y CA 1.360 59.435 58.100 -0.042 0.000 1.163 32 Y CB -0.469 37.986 38.460 -0.009 0.000 0.974 32 Y HN 0.043 nan 8.280 nan 0.000 0.511 33 I N -0.594 119.821 120.570 -0.259 0.000 2.179 33 I HA -0.339 3.830 4.170 -0.002 0.000 0.242 33 I C 2.406 178.270 176.117 -0.423 0.000 1.088 33 I CA 1.416 62.507 61.300 -0.348 0.000 1.357 33 I CB -0.515 37.393 38.000 -0.154 0.000 1.051 33 I HN 0.252 nan 8.210 nan 0.000 0.409 34 L N 0.237 121.150 121.223 -0.517 0.000 1.994 34 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 34 L C 2.688 179.121 176.870 -0.727 0.000 1.071 34 L CA 1.411 55.757 54.840 -0.823 0.000 0.745 34 L CB -0.673 40.787 42.059 -0.998 0.000 0.892 34 L HN 0.235 nan 8.230 nan 0.000 0.431 35 E N -0.424 119.594 120.200 -0.304 0.000 2.153 35 E HA -0.190 4.159 4.350 -0.002 0.000 0.194 35 E C 2.146 178.696 176.600 -0.084 0.000 0.988 35 E CA 1.976 58.374 56.400 -0.003 0.000 0.811 35 E CB -0.141 29.607 29.700 0.080 0.000 0.746 35 E HN 0.628 nan 8.360 nan 0.000 0.466 36 T N -3.240 111.167 114.554 -0.246 0.000 3.023 36 T HA 0.153 4.502 4.350 -0.002 0.000 0.249 36 T C 1.947 176.518 174.700 -0.215 0.000 1.050 36 T CA 0.416 62.373 62.100 -0.239 0.000 1.088 36 T CB 0.256 68.874 68.868 -0.417 0.000 0.946 36 T HN -0.111 nan 8.240 nan 0.000 0.480 37 S N -0.026 115.514 115.700 -0.266 0.000 2.526 37 S HA 0.362 4.831 4.470 -0.002 0.000 0.220 37 S C 1.465 175.964 174.600 -0.169 0.000 1.017 37 S CA 0.033 58.117 58.200 -0.192 0.000 0.930 37 S CB 0.665 63.752 63.200 -0.188 0.000 0.856 37 S HN 0.403 nan 8.310 nan 0.000 0.497 38 V N -0.006 119.754 119.914 -0.257 0.000 3.097 38 V HA 0.204 4.323 4.120 -0.002 0.000 0.223 38 V C 1.493 177.523 176.094 -0.107 0.000 1.199 38 V CA 0.357 62.514 62.300 -0.237 0.000 1.260 38 V CB -1.016 30.564 31.823 -0.405 0.000 1.155 38 V HN 0.287 nan 8.190 nan 0.000 0.509 39 F N 1.458 121.394 119.950 -0.024 0.000 2.115 39 F HA -0.043 4.483 4.527 -0.002 0.000 0.300 39 F C -1.047 174.750 175.800 -0.005 0.000 1.092 39 F CA 0.172 58.168 58.000 -0.007 0.000 1.245 39 F CB -2.462 36.527 39.000 -0.019 0.000 0.995 39 F HN 0.248 nan 8.300 nan 0.000 0.481 40 P HA 0.211 nan 4.420 nan 0.000 0.276 40 P C -0.510 176.820 177.300 0.051 0.000 1.230 40 P CA -0.116 63.033 63.100 0.081 0.000 0.776 40 P CB 0.468 32.194 31.700 0.043 0.000 0.888 41 R N 1.232 121.755 120.500 0.038 0.000 3.084 41 R HA -0.194 4.145 4.340 -0.002 0.000 0.258 41 R C -0.243 176.082 176.300 0.042 0.000 0.914 41 R CA 0.700 56.813 56.100 0.021 0.000 0.646 41 R CB -2.229 28.075 30.300 0.006 0.000 1.330 41 R HN 0.690 nan 8.270 nan 0.000 0.465 42 E N -0.065 120.177 120.200 0.069 0.000 4.230 42 E HA 0.098 4.447 4.350 -0.002 0.000 0.216 42 E C 0.622 177.316 176.600 0.156 0.000 1.132 42 E CA -0.658 55.807 56.400 0.108 0.000 1.404 42 E CB 0.184 29.974 29.700 0.150 0.000 1.183 42 E HN 0.451 nan 8.360 nan 0.000 0.431 43 H N 2.131 121.212 119.070 0.018 0.000 2.814 43 H HA -0.456 4.099 4.556 -0.002 0.000 0.088 43 H C 0.917 176.255 175.328 0.017 0.000 0.571 43 H CA 4.221 60.274 56.048 0.008 0.000 1.713 43 H CB -0.675 29.082 29.762 -0.008 0.000 1.973 43 H HN 0.716 nan 8.280 nan 0.000 0.929 44 E N -3.346 116.998 120.200 0.240 0.000 3.376 44 E HA -0.056 4.293 4.350 -0.002 0.000 0.142 44 E C 1.613 178.325 176.600 0.187 0.000 0.601 44 E CA 1.524 58.020 56.400 0.159 0.000 2.970 44 E CB -1.780 27.968 29.700 0.080 0.000 1.416 44 E HN 0.477 nan 8.360 nan 0.000 0.768 45 A N 1.687 124.683 122.820 0.293 0.000 1.978 45 A HA -0.132 4.187 4.320 -0.002 0.000 0.220 45 A C 2.307 179.930 177.584 0.065 0.000 1.170 45 A CA 2.380 54.483 52.037 0.111 0.000 0.636 45 A CB -0.602 18.372 19.000 -0.042 0.000 0.810 45 A HN 0.389 nan 8.150 nan 0.000 0.448 46 M N -0.544 119.104 119.600 0.079 0.000 2.077 46 M HA -0.102 4.377 4.480 -0.002 0.000 0.261 46 M C 2.093 178.535 176.300 0.237 0.000 1.070 46 M CA 1.890 57.265 55.300 0.125 0.000 1.125 46 M CB -1.347 31.322 32.600 0.114 0.000 1.339 46 M HN 0.479 nan 8.290 nan 0.000 0.409 47 K N 0.515 121.023 120.400 0.181 0.000 2.044 47 K HA -0.204 4.115 4.320 -0.002 0.000 0.210 47 K C 1.934 178.592 176.600 0.097 0.000 1.049 47 K CA 1.757 58.122 56.287 0.131 0.000 0.927 47 K CB 0.005 32.555 32.500 0.084 0.000 0.713 47 K HN 0.352 nan 8.250 nan 0.000 0.443 48 E N 0.276 120.528 120.200 0.086 0.000 2.012 48 E HA -0.241 4.108 4.350 -0.002 0.000 0.197 48 E C 2.019 178.658 176.600 0.065 0.000 1.007 48 E CA 1.480 57.916 56.400 0.059 0.000 0.816 48 E CB -0.200 29.529 29.700 0.049 0.000 0.762 48 E HN 0.166 nan 8.360 nan 0.000 0.451 49 L N 1.389 122.665 121.223 0.088 0.000 2.079 49 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 49 L C 2.342 179.286 176.870 0.124 0.000 1.081 49 L CA 1.770 56.669 54.840 0.099 0.000 0.752 49 L CB -0.340 41.795 42.059 0.127 0.000 0.896 49 L HN -0.030 nan 8.230 nan 0.000 0.433 50 R N -0.743 119.861 120.500 0.172 0.000 2.152 50 R HA -0.165 4.174 4.340 -0.002 0.000 0.232 50 R C 2.111 178.435 176.300 0.040 0.000 1.117 50 R CA 1.587 57.738 56.100 0.084 0.000 0.981 50 R CB -0.074 30.281 30.300 0.092 0.000 0.870 50 R HN 0.546 nan 8.270 nan 0.000 0.451 51 E N -0.759 119.466 120.200 0.043 0.000 2.076 51 E HA -0.101 4.248 4.350 -0.002 0.000 0.190 51 E C 1.913 178.527 176.600 0.023 0.000 0.979 51 E CA 1.104 57.517 56.400 0.021 0.000 0.807 51 E CB 0.222 29.931 29.700 0.014 0.000 0.761 51 E HN 0.110 nan 8.360 nan 0.000 0.454 52 V N 1.027 120.956 119.914 0.025 0.000 2.295 52 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 52 V C 2.272 178.385 176.094 0.031 0.000 1.049 52 V CA 2.141 64.453 62.300 0.019 0.000 1.024 52 V CB -0.650 31.175 31.823 0.003 0.000 0.648 52 V HN 0.336 nan 8.190 nan 0.000 0.447 53 T N 0.248 114.816 114.554 0.025 0.000 2.833 53 T HA -0.139 4.210 4.350 -0.002 0.000 0.269 53 T C 2.015 176.775 174.700 0.100 0.000 1.054 53 T CA 1.404 63.526 62.100 0.037 0.000 1.135 53 T CB -0.400 68.475 68.868 0.013 0.000 0.869 53 T HN 0.579 nan 8.240 nan 0.000 0.466 54 A N 1.583 124.443 122.820 0.067 0.000 2.024 54 A HA -0.131 4.188 4.320 -0.002 0.000 0.220 54 A C 2.220 179.841 177.584 0.062 0.000 1.164 54 A CA 1.443 53.517 52.037 0.062 0.000 0.643 54 A CB -0.404 18.615 19.000 0.032 0.000 0.806 54 A HN 0.253 nan 8.150 nan 0.000 0.451 55 K N -0.388 120.050 120.400 0.064 0.000 2.366 55 K HA -0.092 4.227 4.320 -0.002 0.000 0.198 55 K C 0.267 176.900 176.600 0.055 0.000 1.044 55 K CA 0.199 56.511 56.287 0.043 0.000 0.973 55 K CB -0.337 32.182 32.500 0.032 0.000 0.767 55 K HN 0.655 nan 8.250 nan 0.000 0.475 56 H N 1.033 120.116 119.070 0.021 0.000 2.562 56 H HA 0.080 4.635 4.556 -0.002 0.000 0.352 56 H C -1.887 173.439 175.328 -0.003 0.000 1.125 56 H CA -1.531 54.542 56.048 0.041 0.000 1.379 56 H CB 1.814 31.649 29.762 0.122 0.000 1.464 56 H HN -0.135 nan 8.280 nan 0.000 0.563 57 P HA -0.169 nan 4.420 nan 0.000 0.215 57 P C 0.907 177.994 177.300 -0.354 0.000 1.157 57 P CA 1.346 64.146 63.100 -0.500 0.000 0.874 57 P CB 0.110 31.177 31.700 -1.056 0.000 0.790 58 W N 0.186 121.689 121.300 0.338 0.000 3.391 58 W HA 0.122 4.781 4.660 -0.002 0.000 0.372 58 W C 0.950 177.561 176.519 0.153 0.000 1.171 58 W CA 0.268 57.712 57.345 0.164 0.000 1.862 58 W CB -1.510 27.972 29.460 0.037 0.000 1.048 58 W HN 0.200 nan 8.180 nan 0.000 0.726 59 N N 1.083 120.026 118.700 0.405 0.000 2.493 59 N HA -0.256 4.483 4.740 -0.002 0.000 0.191 59 N C 1.405 177.047 175.510 0.220 0.000 1.041 59 N CA 1.232 54.497 53.050 0.359 0.000 0.904 59 N CB -0.858 37.770 38.487 0.237 0.000 0.948 59 N HN 0.269 nan 8.380 nan 0.000 0.446 60 I N -0.546 120.116 120.570 0.154 0.000 2.700 60 I HA -0.144 4.025 4.170 -0.002 0.000 0.261 60 I C 1.465 177.644 176.117 0.103 0.000 1.219 60 I CA 0.977 62.344 61.300 0.111 0.000 1.463 60 I CB 0.028 38.085 38.000 0.094 0.000 1.092 60 I HN 0.306 nan 8.210 nan 0.000 0.452 61 M N -0.735 118.908 119.600 0.072 0.000 2.514 61 M HA 0.010 4.489 4.480 -0.002 0.000 0.258 61 M C 1.248 177.636 176.300 0.147 0.000 1.119 61 M CA 0.197 55.509 55.300 0.020 0.000 1.111 61 M CB -0.335 32.112 32.600 -0.255 0.000 1.390 61 M HN 0.134 nan 8.290 nan 0.000 0.475 62 T N 2.344 117.060 114.554 0.269 0.000 2.937 62 T HA 0.027 4.376 4.350 -0.002 0.000 0.316 62 T C 0.540 175.350 174.700 0.184 0.000 1.079 62 T CA 0.075 62.354 62.100 0.299 0.000 1.131 62 T CB 0.459 69.441 68.868 0.190 0.000 1.000 62 T HN 0.473 nan 8.240 nan 0.000 0.549 63 T N 2.155 116.846 114.554 0.228 0.000 2.904 63 T HA 0.504 4.853 4.350 -0.002 0.000 0.290 63 T C 0.569 175.328 174.700 0.098 0.000 1.018 63 T CA -0.607 61.636 62.100 0.239 0.000 1.075 63 T CB 0.706 69.809 68.868 0.391 0.000 0.986 63 T HN 0.785 nan 8.240 nan 0.000 0.523 64 S N 1.567 117.361 115.700 0.155 0.000 2.584 64 S HA 0.419 4.888 4.470 -0.002 0.000 0.270 64 S C 1.720 176.451 174.600 0.218 0.000 1.346 64 S CA -0.504 57.786 58.200 0.151 0.000 1.018 64 S CB 0.372 63.716 63.200 0.240 0.000 0.899 64 S HN 1.154 nan 8.310 nan 0.000 0.542 65 A N 1.844 124.778 122.820 0.190 0.000 1.902 65 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 65 A C 1.970 179.661 177.584 0.179 0.000 1.181 65 A CA 1.557 53.755 52.037 0.268 0.000 0.623 65 A CB -1.081 18.044 19.000 0.207 0.000 0.818 65 A HN 1.003 nan 8.150 nan 0.000 0.443 66 D N 0.083 120.553 120.400 0.117 0.000 2.144 66 D HA -0.246 4.393 4.640 -0.002 0.000 0.199 66 D C 1.671 178.077 176.300 0.175 0.000 0.984 66 D CA 1.568 55.628 54.000 0.100 0.000 0.834 66 D CB -0.662 40.218 40.800 0.134 0.000 0.955 66 D HN 0.723 nan 8.370 nan 0.000 0.465 67 E N 0.730 121.063 120.200 0.222 0.000 2.216 67 E HA -0.012 4.336 4.350 -0.002 0.000 0.192 67 E C 2.203 178.939 176.600 0.226 0.000 0.988 67 E CA 0.953 57.505 56.400 0.253 0.000 0.834 67 E CB -0.323 29.530 29.700 0.256 0.000 0.772 67 E HN 0.326 nan 8.360 nan 0.000 0.479 68 G N 0.339 109.276 108.800 0.228 0.000 2.464 68 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.217 68 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.217 68 G C 1.476 176.391 174.900 0.024 0.000 1.138 68 G CA 0.275 45.446 45.100 0.117 0.000 0.793 68 G HN 0.213 nan 8.290 nan 0.000 0.539 69 Q N -0.695 119.153 119.800 0.081 0.000 2.123 69 Q HA -0.049 4.290 4.340 -0.002 0.000 0.199 69 Q C 2.126 178.144 176.000 0.031 0.000 0.966 69 Q CA 0.718 56.542 55.803 0.036 0.000 0.845 69 Q CB -0.173 28.593 28.738 0.048 0.000 0.907 69 Q HN 0.471 nan 8.270 nan 0.000 0.439 70 F N 1.047 120.980 119.950 -0.028 0.000 2.146 70 F HA -0.157 4.369 4.527 -0.001 0.000 0.298 70 F C 1.797 177.543 175.800 -0.090 0.000 1.096 70 F CA 1.096 59.073 58.000 -0.038 0.000 1.275 70 F CB -0.324 38.674 39.000 -0.003 0.000 1.008 70 F HN 0.003 nan 8.300 nan 0.000 0.480 71 L N -0.739 120.300 121.223 -0.307 0.000 2.046 71 L HA -0.248 4.091 4.340 -0.002 0.000 0.208 71 L C 2.629 179.208 176.870 -0.484 0.000 1.077 71 L CA 1.479 56.027 54.840 -0.486 0.000 0.747 71 L CB -1.046 40.791 42.059 -0.370 0.000 0.896 71 L HN 0.111 nan 8.230 nan 0.000 0.432 72 S N -0.335 115.174 115.700 -0.317 0.000 2.353 72 S HA -0.278 4.191 4.470 -0.002 0.000 0.222 72 S C 1.895 176.324 174.600 -0.284 0.000 1.035 72 S CA 1.973 60.014 58.200 -0.264 0.000 1.025 72 S CB -0.276 62.825 63.200 -0.164 0.000 0.902 72 S HN 0.290 nan 8.310 nan 0.000 0.440 73 M N 1.532 120.965 119.600 -0.279 0.000 2.082 73 M HA -0.113 4.366 4.480 -0.002 0.000 0.258 73 M C 1.868 177.968 176.300 -0.332 0.000 1.071 73 M CA 1.493 56.641 55.300 -0.252 0.000 1.103 73 M CB -0.847 31.631 32.600 -0.203 0.000 1.307 73 M HN 0.313 nan 8.290 nan 0.000 0.409 74 L N -0.003 120.891 121.223 -0.549 0.000 2.012 74 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 74 L C 2.195 178.809 176.870 -0.427 0.000 1.073 74 L CA 1.942 56.464 54.840 -0.529 0.000 0.748 74 L CB -1.194 40.401 42.059 -0.772 0.000 0.891 74 L HN 0.507 nan 8.230 nan 0.000 0.431 75 L N -0.684 120.239 121.223 -0.500 0.000 1.989 75 L HA -0.254 4.085 4.340 -0.002 0.000 0.211 75 L C 2.730 179.442 176.870 -0.262 0.000 1.071 75 L CA 1.468 56.045 54.840 -0.439 0.000 0.749 75 L CB -0.732 41.061 42.059 -0.444 0.000 0.890 75 L HN 0.227 nan 8.230 nan 0.000 0.431 76 K N 0.253 120.521 120.400 -0.220 0.000 2.001 76 K HA -0.185 4.134 4.320 -0.002 0.000 0.214 76 K C 2.105 178.633 176.600 -0.121 0.000 1.050 76 K CA 1.471 57.671 56.287 -0.145 0.000 0.934 76 K CB -0.807 31.617 32.500 -0.125 0.000 0.718 76 K HN 0.296 nan 8.250 nan 0.000 0.443 77 L N 1.127 122.270 121.223 -0.132 0.000 2.043 77 L HA -0.182 4.157 4.340 -0.002 0.000 0.212 77 L C 2.403 179.225 176.870 -0.080 0.000 1.075 77 L CA 1.365 56.148 54.840 -0.095 0.000 0.752 77 L CB -0.694 41.306 42.059 -0.097 0.000 0.891 77 L HN 0.263 nan 8.230 nan 0.000 0.432 78 I N -4.051 116.457 120.570 -0.102 0.000 3.684 78 I HA 0.052 4.221 4.170 -0.002 0.000 0.304 78 I C 0.641 176.724 176.117 -0.056 0.000 1.278 78 I CA 0.065 61.326 61.300 -0.065 0.000 1.272 78 I CB -0.368 37.598 38.000 -0.056 0.000 1.029 78 I HN 0.300 nan 8.210 nan 0.000 0.458 79 N N 2.411 121.068 118.700 -0.073 0.000 2.716 79 N HA -0.177 4.562 4.740 -0.002 0.000 0.250 79 N C 0.309 175.791 175.510 -0.047 0.000 1.033 79 N CA 0.794 53.809 53.050 -0.058 0.000 0.727 79 N CB -0.471 37.993 38.487 -0.038 0.000 0.950 79 N HN 0.735 nan 8.380 nan 0.000 0.541 80 A N 0.237 123.019 122.820 -0.064 0.000 2.445 80 A HA 0.218 4.537 4.320 -0.002 0.000 0.242 80 A C 1.224 178.794 177.584 -0.023 0.000 1.075 80 A CA 0.455 52.475 52.037 -0.029 0.000 0.777 80 A CB 0.658 19.636 19.000 -0.037 0.000 1.013 80 A HN 0.471 nan 8.150 nan 0.000 0.493 81 K N -0.201 120.202 120.400 0.004 0.000 2.567 81 K HA 0.074 4.393 4.320 -0.002 0.000 0.199 81 K C -0.170 176.440 176.600 0.016 0.000 1.412 81 K CA 0.112 56.398 56.287 -0.002 0.000 1.020 81 K CB 0.403 32.898 32.500 -0.010 0.000 1.487 81 K HN 0.741 nan 8.250 nan 0.000 0.531 82 N N 1.502 120.222 118.700 0.033 0.000 2.446 82 N HA 0.137 4.876 4.740 -0.002 0.000 0.265 82 N C -1.203 174.424 175.510 0.195 0.000 0.975 82 N CA -0.074 53.005 53.050 0.049 0.000 0.928 82 N CB 1.390 39.833 38.487 -0.074 0.000 1.160 82 N HN 0.120 nan 8.380 nan 0.000 0.495 83 T N 0.314 115.014 114.554 0.244 0.000 2.864 83 T HA 0.626 4.975 4.350 -0.002 0.000 0.289 83 T C -0.597 174.212 174.700 0.183 0.000 1.082 83 T CA -0.929 61.341 62.100 0.284 0.000 1.009 83 T CB 1.281 70.313 68.868 0.274 0.000 1.234 83 T HN 0.414 nan 8.240 nan 0.000 0.526 84 M N 1.061 120.635 119.600 -0.043 0.000 2.446 84 M HA 0.628 5.107 4.480 -0.002 0.000 0.294 84 M C -1.901 174.288 176.300 -0.185 0.000 1.158 84 M CA -0.467 54.703 55.300 -0.217 0.000 0.899 84 M CB 2.324 34.573 32.600 -0.584 0.000 1.687 84 M HN 0.996 nan 8.290 nan 0.000 0.455 85 E N 3.928 124.036 120.200 -0.152 0.000 2.246 85 E HA 0.526 4.875 4.350 -0.002 0.000 0.266 85 E C -1.857 174.618 176.600 -0.209 0.000 0.880 85 E CA -0.485 55.854 56.400 -0.102 0.000 0.762 85 E CB 1.862 31.594 29.700 0.054 0.000 1.180 85 E HN 0.727 nan 8.360 nan 0.000 0.416 86 I N 4.307 124.698 120.570 -0.298 0.000 2.359 86 I HA 0.535 4.704 4.170 -0.002 0.000 0.284 86 I C 0.002 175.965 176.117 -0.256 0.000 1.018 86 I CA -0.344 60.746 61.300 -0.350 0.000 1.173 86 I CB 1.598 39.259 38.000 -0.565 0.000 1.326 86 I HN 0.782 nan 8.210 nan 0.000 0.462 87 G N 4.168 112.883 108.800 -0.142 0.000 2.662 87 G HA2 -0.087 3.872 3.960 -0.002 0.000 0.558 87 G HA3 -0.087 3.872 3.960 -0.002 0.000 0.558 87 G C -0.168 174.772 174.900 0.066 0.000 1.081 87 G CA -0.551 44.527 45.100 -0.038 0.000 1.261 87 G HN 0.377 nan 8.290 nan 0.000 0.559 88 V N 2.716 122.711 119.914 0.135 0.000 2.436 88 V HA 0.228 4.346 4.120 -0.002 0.000 0.240 88 V C 1.401 177.677 176.094 0.303 0.000 1.040 88 V CA 1.398 63.827 62.300 0.215 0.000 1.052 88 V CB -0.846 31.127 31.823 0.250 0.000 0.707 88 V HN 1.730 nan 8.190 nan 0.000 0.469 89 Y N 1.807 122.205 120.300 0.163 0.000 2.618 89 Y HA -0.366 4.183 4.550 -0.002 0.000 0.111 89 Y C 1.078 177.057 175.900 0.132 0.000 1.744 89 Y CA 0.754 58.931 58.100 0.128 0.000 1.325 89 Y CB -1.111 37.408 38.460 0.099 0.000 1.964 89 Y HN 0.445 nan 8.280 nan 0.000 0.274 90 T N 2.209 116.529 114.554 -0.390 0.000 11.701 90 T HA -0.336 4.013 4.350 -0.002 0.000 0.417 90 T C 1.503 176.172 174.700 -0.052 0.000 1.459 90 T CA 3.559 65.433 62.100 -0.378 0.000 2.421 90 T CB -1.654 66.799 68.868 -0.692 0.000 2.867 90 T HN 2.523 nan 8.240 nan 0.000 0.931 91 G N -1.697 107.158 108.800 0.092 0.000 2.175 91 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.182 91 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.182 91 G C 0.314 175.311 174.900 0.162 0.000 1.003 91 G CA 0.753 45.953 45.100 0.166 0.000 0.666 91 G HN 0.657 nan 8.290 nan 0.000 0.506 92 Y N 2.158 122.511 120.300 0.087 0.000 2.053 92 Y HA -0.175 4.374 4.550 -0.001 0.000 0.277 92 Y C 3.004 178.961 175.900 0.094 0.000 1.159 92 Y CA 3.037 61.193 58.100 0.092 0.000 1.125 92 Y CB -0.151 38.384 38.460 0.125 0.000 0.969 92 Y HN 0.319 nan 8.280 nan 0.000 0.492 93 S N 0.653 116.483 115.700 0.217 0.000 2.370 93 S HA -0.235 4.234 4.470 -0.002 0.000 0.226 93 S C 2.029 176.637 174.600 0.014 0.000 1.033 93 S CA 1.410 59.678 58.200 0.114 0.000 1.011 93 S CB -0.718 62.674 63.200 0.319 0.000 0.852 93 S HN 0.444 nan 8.310 nan 0.000 0.457 94 L N 1.215 122.485 121.223 0.079 0.000 1.971 94 L HA -0.137 4.201 4.340 -0.002 0.000 0.215 94 L C 2.455 179.308 176.870 -0.028 0.000 1.072 94 L CA 1.619 56.492 54.840 0.054 0.000 0.758 94 L CB -0.568 41.560 42.059 0.115 0.000 0.889 94 L HN 0.361 nan 8.230 nan 0.000 0.433 95 L N -0.492 120.692 121.223 -0.065 0.000 1.990 95 L HA -0.271 4.068 4.340 -0.002 0.000 0.213 95 L C 2.724 179.473 176.870 -0.201 0.000 1.072 95 L CA 1.842 56.600 54.840 -0.135 0.000 0.755 95 L CB -0.488 41.468 42.059 -0.171 0.000 0.889 95 L HN 0.356 nan 8.230 nan 0.000 0.432 96 A N -0.794 121.865 122.820 -0.269 0.000 1.892 96 A HA -0.256 4.063 4.320 -0.002 0.000 0.218 96 A C 2.195 179.659 177.584 -0.201 0.000 1.188 96 A CA 2.566 54.441 52.037 -0.270 0.000 0.631 96 A CB -1.103 17.708 19.000 -0.315 0.000 0.822 96 A HN 0.535 nan 8.150 nan 0.000 0.447 97 T N 0.227 114.684 114.554 -0.162 0.000 2.708 97 T HA -0.025 4.324 4.350 -0.002 0.000 0.266 97 T C 2.219 176.848 174.700 -0.119 0.000 1.037 97 T CA 1.727 63.744 62.100 -0.139 0.000 1.146 97 T CB -0.505 68.327 68.868 -0.060 0.000 0.865 97 T HN 0.626 nan 8.240 nan 0.000 0.435 98 A N 0.965 123.723 122.820 -0.103 0.000 1.972 98 A HA 0.079 4.398 4.320 -0.002 0.000 0.219 98 A C 2.202 179.718 177.584 -0.112 0.000 1.169 98 A CA 1.050 53.024 52.037 -0.105 0.000 0.635 98 A CB -0.743 18.196 19.000 -0.102 0.000 0.810 98 A HN 0.493 nan 8.150 nan 0.000 0.446 99 L N -1.375 119.766 121.223 -0.136 0.000 2.478 99 L HA -0.024 4.314 4.340 -0.002 0.000 0.223 99 L C 2.702 179.518 176.870 -0.090 0.000 1.140 99 L CA 0.615 55.380 54.840 -0.125 0.000 0.842 99 L CB -0.207 41.732 42.059 -0.200 0.000 0.953 99 L HN 0.456 nan 8.230 nan 0.000 0.452 100 A N 0.415 123.168 122.820 -0.112 0.000 1.942 100 A HA 0.178 4.497 4.320 -0.002 0.000 0.209 100 A C 1.219 178.744 177.584 -0.099 0.000 1.214 100 A CA -0.140 51.829 52.037 -0.113 0.000 0.686 100 A CB -0.103 18.798 19.000 -0.164 0.000 0.871 100 A HN 0.304 nan 8.150 nan 0.000 0.460 101 I N -1.033 119.479 120.570 -0.097 0.000 2.720 101 I HA 0.333 4.502 4.170 -0.002 0.000 0.287 101 I C -2.272 173.817 176.117 -0.047 0.000 1.090 101 I CA -2.126 59.129 61.300 -0.075 0.000 1.384 101 I CB 0.211 38.171 38.000 -0.066 0.000 1.420 101 I HN 0.002 nan 8.210 nan 0.000 0.575 102 P HA -0.093 nan 4.420 nan 0.000 0.270 102 P C 0.222 177.527 177.300 0.008 0.000 1.216 102 P CA 0.200 63.293 63.100 -0.011 0.000 0.788 102 P CB 0.585 32.279 31.700 -0.010 0.000 0.883 103 E N 0.953 121.173 120.200 0.033 0.000 2.171 103 E HA -0.215 4.134 4.350 -0.002 0.000 0.197 103 E C 1.060 177.728 176.600 0.114 0.000 0.997 103 E CA 1.799 58.251 56.400 0.087 0.000 0.810 103 E CB -0.519 29.226 29.700 0.075 0.000 0.738 103 E HN 0.484 nan 8.360 nan 0.000 0.467 104 D N -1.235 119.200 120.400 0.059 0.000 2.358 104 D HA 0.081 4.720 4.640 -0.002 0.000 0.224 104 D C 0.702 177.015 176.300 0.021 0.000 1.123 104 D CA 0.122 54.154 54.000 0.053 0.000 0.833 104 D CB -0.498 40.322 40.800 0.033 0.000 0.946 104 D HN 0.112 nan 8.370 nan 0.000 0.505 105 G N 0.365 109.165 108.800 -0.001 0.000 2.594 105 G HA2 0.353 4.312 3.960 -0.002 0.000 0.243 105 G HA3 0.353 4.312 3.960 -0.002 0.000 0.243 105 G C -0.447 174.435 174.900 -0.029 0.000 1.229 105 G CA -0.450 44.639 45.100 -0.019 0.000 0.843 105 G HN 0.111 nan 8.290 nan 0.000 0.578 106 K N -0.089 120.305 120.400 -0.010 0.000 2.468 106 K HA 0.536 4.854 4.320 -0.002 0.000 0.252 106 K C -0.942 175.678 176.600 0.033 0.000 0.932 106 K CA -0.495 55.791 56.287 -0.001 0.000 0.794 106 K CB 2.681 35.185 32.500 0.006 0.000 1.241 106 K HN 0.363 nan 8.250 nan 0.000 0.428 107 I N 3.067 123.655 120.570 0.029 0.000 2.499 107 I HA 0.246 4.415 4.170 -0.002 0.000 0.288 107 I C -1.236 174.903 176.117 0.037 0.000 1.048 107 I CA -1.143 60.187 61.300 0.050 0.000 1.062 107 I CB 1.675 39.693 38.000 0.030 0.000 1.238 107 I HN 0.320 nan 8.210 nan 0.000 0.426 108 L N 6.827 128.076 121.223 0.043 0.000 2.261 108 L HA 0.718 5.057 4.340 -0.002 0.000 0.289 108 L C -0.037 176.772 176.870 -0.102 0.000 1.059 108 L CA -0.021 54.809 54.840 -0.017 0.000 0.816 108 L CB 0.664 42.731 42.059 0.013 0.000 1.191 108 L HN 0.702 nan 8.230 nan 0.000 0.431 109 A N 6.789 129.526 122.820 -0.139 0.000 2.318 109 A HA 0.822 5.141 4.320 -0.002 0.000 0.324 109 A C -0.633 176.684 177.584 -0.445 0.000 1.170 109 A CA -0.580 51.333 52.037 -0.206 0.000 0.810 109 A CB 0.709 19.650 19.000 -0.099 0.000 1.198 109 A HN 0.742 nan 8.150 nan 0.000 0.484 110 M N 2.487 121.838 119.600 -0.416 0.000 2.253 110 M HA 0.435 4.913 4.480 -0.002 0.000 0.314 110 M C -1.260 174.805 176.300 -0.392 0.000 1.019 110 M CA -0.347 54.651 55.300 -0.503 0.000 0.932 110 M CB 2.109 34.498 32.600 -0.352 0.000 1.606 110 M HN 0.782 nan 8.290 nan 0.000 0.430 111 D N 2.206 122.345 120.400 -0.436 0.000 2.661 111 D HA 0.364 5.003 4.640 -0.002 0.000 0.228 111 D C 0.242 176.516 176.300 -0.044 0.000 1.210 111 D CA -0.447 53.485 54.000 -0.113 0.000 0.826 111 D CB 2.082 42.961 40.800 0.132 0.000 1.542 111 D HN 0.759 nan 8.370 nan 0.000 0.447 112 I N 0.115 120.694 120.570 0.016 0.000 2.761 112 I HA 0.032 4.201 4.170 -0.002 0.000 0.261 112 I C 1.552 177.723 176.117 0.090 0.000 1.198 112 I CA 0.151 61.469 61.300 0.030 0.000 1.482 112 I CB -0.092 37.916 38.000 0.012 0.000 1.100 112 I HN 0.164 nan 8.210 nan 0.000 0.445 113 N N 2.108 120.894 118.700 0.145 0.000 2.143 113 N HA -0.197 4.542 4.740 -0.002 0.000 0.190 113 N C 1.451 177.097 175.510 0.227 0.000 1.058 113 N CA 2.061 55.212 53.050 0.168 0.000 0.860 113 N CB 0.254 38.845 38.487 0.172 0.000 1.044 113 N HN 0.321 nan 8.380 nan 0.000 0.445 114 K N -0.513 120.074 120.400 0.312 0.000 3.374 114 K HA -0.188 4.131 4.320 -0.002 0.000 0.436 114 K C 1.196 177.855 176.600 0.100 0.000 0.381 114 K CA 2.048 58.485 56.287 0.251 0.000 1.923 114 K CB -1.777 30.897 32.500 0.290 0.000 0.654 114 K HN 0.276 nan 8.250 nan 0.000 0.432 115 E N 0.667 120.933 120.200 0.110 0.000 2.106 115 E HA 0.000 4.349 4.350 -0.002 0.000 0.192 115 E C 1.346 177.975 176.600 0.048 0.000 0.984 115 E CA 1.397 57.839 56.400 0.071 0.000 0.806 115 E CB -0.185 29.579 29.700 0.108 0.000 0.750 115 E HN 0.418 nan 8.360 nan 0.000 0.458 116 N N -0.033 118.720 118.700 0.088 0.000 2.244 116 N HA -0.169 4.570 4.740 -0.002 0.000 0.183 116 N C 1.568 177.027 175.510 -0.084 0.000 1.016 116 N CA 0.839 53.883 53.050 -0.011 0.000 0.866 116 N CB -0.283 38.241 38.487 0.061 0.000 0.980 116 N HN 0.253 nan 8.380 nan 0.000 0.430 117 Y N 2.032 122.228 120.300 -0.173 0.000 2.242 117 Y HA -0.057 4.492 4.550 -0.002 0.000 0.291 117 Y C 1.747 177.479 175.900 -0.280 0.000 1.137 117 Y CA 1.390 59.313 58.100 -0.295 0.000 1.181 117 Y CB -0.247 37.806 38.460 -0.679 0.000 0.989 117 Y HN 0.096 nan 8.280 nan 0.000 0.527 118 E N -0.394 119.535 120.200 -0.452 0.000 2.347 118 E HA -0.127 4.222 4.350 -0.002 0.000 0.196 118 E C 1.888 178.312 176.600 -0.293 0.000 1.008 118 E CA 0.680 56.804 56.400 -0.459 0.000 0.852 118 E CB -0.196 29.349 29.700 -0.259 0.000 0.783 118 E HN 0.376 nan 8.360 nan 0.000 0.505 119 L N 0.007 121.104 121.223 -0.209 0.000 2.275 119 L HA -0.000 4.339 4.340 -0.002 0.000 0.215 119 L C 1.848 178.622 176.870 -0.159 0.000 1.119 119 L CA 1.664 56.422 54.840 -0.136 0.000 0.790 119 L CB -0.140 41.861 42.059 -0.097 0.000 0.919 119 L HN 0.080 nan 8.230 nan 0.000 0.443 120 G N -2.096 106.571 108.800 -0.223 0.000 2.850 120 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.211 120 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.211 120 G C 1.302 176.076 174.900 -0.211 0.000 1.124 120 G CA 0.328 45.324 45.100 -0.173 0.000 0.769 120 G HN 0.277 nan 8.290 nan 0.000 0.535 121 L N 1.753 122.746 121.223 -0.384 0.000 2.137 121 L HA 0.012 4.351 4.340 -0.002 0.000 0.213 121 L C -0.181 176.565 176.870 -0.207 0.000 1.085 121 L CA 1.883 56.478 54.840 -0.408 0.000 0.760 121 L CB -0.784 40.885 42.059 -0.650 0.000 0.893 121 L HN 0.063 nan 8.230 nan 0.000 0.434 122 P HA -0.109 nan 4.420 nan 0.000 0.217 122 P C 2.003 179.265 177.300 -0.064 0.000 1.150 122 P CA 1.298 64.341 63.100 -0.095 0.000 0.832 122 P CB 0.054 31.706 31.700 -0.080 0.000 0.787 123 V N -0.522 119.354 119.914 -0.062 0.000 2.427 123 V HA -0.198 3.921 4.120 -0.002 0.000 0.248 123 V C 2.289 178.360 176.094 -0.039 0.000 1.051 123 V CA 1.496 63.774 62.300 -0.036 0.000 1.048 123 V CB -1.091 30.718 31.823 -0.024 0.000 0.666 123 V HN 0.065 nan 8.190 nan 0.000 0.456 124 I N -0.322 120.215 120.570 -0.055 0.000 2.286 124 I HA -0.229 3.939 4.170 -0.002 0.000 0.248 124 I C 2.542 178.647 176.117 -0.021 0.000 1.115 124 I CA 1.559 62.832 61.300 -0.045 0.000 1.392 124 I CB -0.389 37.592 38.000 -0.031 0.000 1.065 124 I HN 0.262 nan 8.210 nan 0.000 0.418 125 K N 0.857 121.242 120.400 -0.025 0.000 2.097 125 K HA -0.184 4.135 4.320 -0.002 0.000 0.205 125 K C 2.115 178.720 176.600 0.007 0.000 1.050 125 K CA 1.025 57.311 56.287 -0.001 0.000 0.938 125 K CB -0.104 32.385 32.500 -0.018 0.000 0.718 125 K HN 0.142 nan 8.250 nan 0.000 0.442 126 K N 0.531 120.929 120.400 -0.002 0.000 2.442 126 K HA -0.054 4.265 4.320 -0.002 0.000 0.198 126 K C 1.131 177.750 176.600 0.031 0.000 1.042 126 K CA 0.850 57.144 56.287 0.012 0.000 0.958 126 K CB 0.142 32.648 32.500 0.009 0.000 0.766 126 K HN 0.088 nan 8.250 nan 0.000 0.474 127 A N 0.206 123.039 122.820 0.022 0.000 2.423 127 A HA 0.273 4.592 4.320 -0.002 0.000 0.246 127 A C 0.876 178.489 177.584 0.048 0.000 1.278 127 A CA 0.310 52.367 52.037 0.033 0.000 0.903 127 A CB -0.029 18.932 19.000 -0.066 0.000 0.997 127 A HN 0.353 nan 8.150 nan 0.000 0.510 128 G N -0.912 107.921 108.800 0.056 0.000 2.395 128 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.300 128 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.300 128 G C 0.546 175.553 174.900 0.177 0.000 0.998 128 G CA 0.711 45.865 45.100 0.090 0.000 1.046 128 G HN 1.241 nan 8.290 nan 0.000 0.513 129 V N -0.348 119.649 119.914 0.138 0.000 3.392 129 V HA 0.119 4.238 4.120 -0.002 0.000 0.294 129 V C 1.943 177.992 176.094 -0.075 0.000 1.561 129 V CA 1.173 63.510 62.300 0.062 0.000 1.056 129 V CB 0.192 31.996 31.823 -0.032 0.000 0.882 129 V HN 0.595 nan 8.190 nan 0.000 0.440 130 D N 0.587 121.019 120.400 0.053 0.000 2.309 130 D HA -0.290 4.349 4.640 -0.002 0.000 0.212 130 D C 1.589 177.912 176.300 0.037 0.000 0.968 130 D CA 1.657 55.682 54.000 0.041 0.000 0.882 130 D CB -0.503 40.334 40.800 0.063 0.000 0.918 130 D HN 0.776 nan 8.370 nan 0.000 0.503 131 H N 1.061 120.149 119.070 0.030 0.000 2.546 131 H HA 0.100 4.655 4.556 -0.002 0.000 0.277 131 H C 0.934 176.283 175.328 0.036 0.000 1.004 131 H CA 0.510 56.577 56.048 0.032 0.000 1.231 131 H CB -0.298 29.476 29.762 0.020 0.000 1.382 131 H HN 0.177 nan 8.280 nan 0.000 0.580 132 K N 0.842 120.962 120.400 -0.467 0.000 2.426 132 K HA 0.261 4.580 4.320 -0.002 0.000 0.193 132 K C 0.322 176.869 176.600 -0.088 0.000 1.028 132 K CA 0.075 56.200 56.287 -0.270 0.000 1.047 132 K CB 0.772 33.084 32.500 -0.312 0.000 0.821 132 K HN 0.246 nan 8.250 nan 0.000 0.513 133 I N 1.851 122.400 120.570 -0.036 0.000 2.321 133 I HA 0.064 4.233 4.170 -0.002 0.000 0.291 133 I C -0.531 175.634 176.117 0.079 0.000 0.998 133 I CA -0.675 60.650 61.300 0.041 0.000 1.227 133 I CB 1.082 39.142 38.000 0.100 0.000 1.368 133 I HN -0.085 nan 8.210 nan 0.000 0.466 134 D N 7.293 127.731 120.400 0.063 0.000 2.458 134 D HA 0.179 4.818 4.640 -0.002 0.000 0.258 134 D C -0.875 175.456 176.300 0.052 0.000 1.134 134 D CA -0.431 53.609 54.000 0.067 0.000 0.915 134 D CB 0.394 41.215 40.800 0.034 0.000 1.028 134 D HN 0.193 nan 8.370 nan 0.000 0.508 135 F N 2.962 122.868 119.950 -0.073 0.000 2.456 135 F HA 0.464 4.990 4.527 -0.002 0.000 0.358 135 F C -0.035 175.706 175.800 -0.097 0.000 1.095 135 F CA -0.314 57.577 58.000 -0.182 0.000 1.216 135 F CB 0.597 39.391 39.000 -0.344 0.000 1.125 135 F HN 0.100 nan 8.300 nan 0.000 0.549 136 R N 4.475 124.535 120.500 -0.733 0.000 2.409 136 R HA 0.191 4.530 4.340 -0.002 0.000 0.313 136 R C -1.054 174.856 176.300 -0.650 0.000 0.953 136 R CA -0.690 55.141 56.100 -0.449 0.000 0.849 136 R CB 1.295 31.422 30.300 -0.289 0.000 1.171 136 R HN 0.681 nan 8.270 nan 0.000 0.458 137 E N 1.977 122.026 120.200 -0.250 0.000 2.259 137 E HA 0.512 4.861 4.350 -0.002 0.000 0.281 137 E C -0.212 176.339 176.600 -0.081 0.000 1.037 137 E CA -0.019 56.328 56.400 -0.088 0.000 0.854 137 E CB 0.661 30.475 29.700 0.190 0.000 1.051 137 E HN 0.763 nan 8.360 nan 0.000 0.409 138 G N 3.775 112.524 108.800 -0.085 0.000 2.351 138 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.353 138 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.353 138 G C -3.005 171.854 174.900 -0.068 0.000 1.358 138 G CA -1.165 43.903 45.100 -0.054 0.000 0.995 138 G HN 0.462 nan 8.290 nan 0.000 0.611 139 P HA 0.400 nan 4.420 nan 0.000 0.265 139 P C 0.914 178.198 177.300 -0.027 0.000 1.193 139 P CA 0.732 63.824 63.100 -0.013 0.000 0.765 139 P CB 1.189 32.893 31.700 0.006 0.000 0.823 140 A N 3.723 126.537 122.820 -0.011 0.000 1.929 140 A HA -0.104 4.215 4.320 -0.002 0.000 0.216 140 A C 2.031 179.636 177.584 0.034 0.000 1.176 140 A CA 1.105 53.102 52.037 -0.066 0.000 0.628 140 A CB -1.249 17.604 19.000 -0.244 0.000 0.816 140 A HN 0.555 nan 8.150 nan 0.000 0.444 141 L N -0.330 121.010 121.223 0.194 0.000 1.990 141 L HA -0.170 4.169 4.340 -0.002 0.000 0.213 141 L C -0.374 176.529 176.870 0.055 0.000 1.072 141 L CA 2.209 57.148 54.840 0.165 0.000 0.755 141 L CB -1.409 40.712 42.059 0.103 0.000 0.889 141 L HN 0.242 nan 8.230 nan 0.000 0.432 142 P HA -0.175 nan 4.420 nan 0.000 0.216 142 P C 1.880 179.177 177.300 -0.005 0.000 1.157 142 P CA 1.442 64.545 63.100 0.005 0.000 0.880 142 P CB 0.022 31.720 31.700 -0.002 0.000 0.791 143 V N -1.047 118.853 119.914 -0.023 0.000 2.261 143 V HA -0.236 3.883 4.120 -0.002 0.000 0.246 143 V C 2.405 178.479 176.094 -0.034 0.000 1.047 143 V CA 1.681 63.957 62.300 -0.040 0.000 1.015 143 V CB -1.382 30.394 31.823 -0.079 0.000 0.642 143 V HN 0.007 nan 8.190 nan 0.000 0.446 144 L N 0.277 121.477 121.223 -0.038 0.000 2.013 144 L HA -0.216 4.123 4.340 -0.002 0.000 0.212 144 L C 2.254 179.117 176.870 -0.012 0.000 1.073 144 L CA 1.987 56.804 54.840 -0.038 0.000 0.753 144 L CB -1.219 40.830 42.059 -0.016 0.000 0.890 144 L HN 0.353 nan 8.230 nan 0.000 0.432 145 D N -0.500 119.902 120.400 0.004 0.000 2.149 145 D HA -0.184 4.455 4.640 -0.002 0.000 0.198 145 D C 2.069 178.377 176.300 0.013 0.000 0.990 145 D CA 1.170 55.175 54.000 0.009 0.000 0.839 145 D CB 0.040 40.846 40.800 0.010 0.000 0.948 145 D HN 0.520 nan 8.370 nan 0.000 0.460 146 E N -0.148 120.057 120.200 0.009 0.000 2.152 146 E HA -0.054 4.294 4.350 -0.002 0.000 0.192 146 E C 2.147 178.763 176.600 0.028 0.000 0.983 146 E CA 0.454 56.864 56.400 0.015 0.000 0.818 146 E CB -0.052 29.652 29.700 0.007 0.000 0.758 146 E HN 0.313 nan 8.360 nan 0.000 0.467 147 M N 0.395 120.011 119.600 0.026 0.000 2.200 147 M HA -0.101 4.378 4.480 -0.002 0.000 0.265 147 M C 2.156 178.505 176.300 0.081 0.000 1.066 147 M CA 0.810 56.140 55.300 0.050 0.000 1.127 147 M CB 0.001 32.627 32.600 0.043 0.000 1.379 147 M HN 0.094 nan 8.290 nan 0.000 0.420 148 I N 1.065 121.669 120.570 0.056 0.000 2.264 148 I HA -0.285 3.884 4.170 -0.002 0.000 0.248 148 I C 2.028 178.272 176.117 0.213 0.000 1.111 148 I CA 1.760 63.121 61.300 0.102 0.000 1.382 148 I CB -0.969 37.052 38.000 0.034 0.000 1.060 148 I HN 0.337 nan 8.210 nan 0.000 0.418 149 K N -0.030 120.435 120.400 0.109 0.000 2.211 149 K HA -0.153 4.166 4.320 -0.002 0.000 0.204 149 K C 0.819 177.454 176.600 0.058 0.000 1.047 149 K CA 0.664 56.996 56.287 0.074 0.000 0.935 149 K CB -0.129 32.395 32.500 0.040 0.000 0.728 149 K HN 0.222 nan 8.250 nan 0.000 0.452 150 D N 0.739 121.184 120.400 0.076 0.000 2.380 150 D HA 0.045 4.684 4.640 -0.002 0.000 0.230 150 D C 0.876 177.195 176.300 0.031 0.000 1.154 150 D CA 0.197 54.221 54.000 0.039 0.000 0.859 150 D CB 1.163 41.989 40.800 0.043 0.000 1.045 150 D HN 0.265 nan 8.370 nan 0.000 0.495 151 E N 3.761 123.889 120.200 -0.121 0.000 2.267 151 E HA -0.225 4.124 4.350 -0.002 0.000 0.197 151 E C 1.622 178.142 176.600 -0.133 0.000 0.998 151 E CA 1.255 57.443 56.400 -0.354 0.000 0.830 151 E CB -0.511 28.999 29.700 -0.317 0.000 0.751 151 E HN 0.583 nan 8.360 nan 0.000 0.491 152 K N 0.083 120.462 120.400 -0.034 0.000 2.211 152 K HA -0.046 4.273 4.320 -0.002 0.000 0.203 152 K C 1.733 178.356 176.600 0.037 0.000 1.050 152 K CA 1.070 57.354 56.287 -0.006 0.000 0.945 152 K CB 0.102 32.595 32.500 -0.012 0.000 0.732 152 K HN 0.244 nan 8.250 nan 0.000 0.451 153 N N 0.415 119.179 118.700 0.108 0.000 2.446 153 N HA -0.049 4.690 4.740 -0.002 0.000 0.179 153 N C 0.058 175.677 175.510 0.182 0.000 1.054 153 N CA 0.384 53.508 53.050 0.123 0.000 0.905 153 N CB 0.010 38.587 38.487 0.149 0.000 0.973 153 N HN 0.341 nan 8.380 nan 0.000 0.448 154 H N 0.282 119.361 119.070 0.015 0.000 2.897 154 H HA 0.045 4.600 4.556 -0.002 0.000 0.347 154 H C 1.066 176.404 175.328 0.015 0.000 1.068 154 H CA 0.417 56.478 56.048 0.022 0.000 1.426 154 H CB 0.510 30.278 29.762 0.009 0.000 1.410 154 H HN 0.229 nan 8.280 nan 0.000 0.597 155 G N 2.424 111.282 108.800 0.097 0.000 2.379 155 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.297 155 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.297 155 G C 0.914 175.837 174.900 0.038 0.000 1.004 155 G CA 0.978 46.118 45.100 0.067 0.000 0.921 155 G HN 0.693 nan 8.290 nan 0.000 0.511 156 S N -1.702 114.007 115.700 0.014 0.000 2.557 156 S HA 0.502 4.971 4.470 -0.002 0.000 0.223 156 S C 0.323 174.721 174.600 -0.338 0.000 0.969 156 S CA -0.385 57.718 58.200 -0.160 0.000 0.927 156 S CB 0.304 63.352 63.200 -0.255 0.000 0.806 156 S HN 0.427 nan 8.310 nan 0.000 0.489 157 Y N 1.157 121.448 120.300 -0.014 0.000 2.446 157 Y HA 0.483 5.032 4.550 -0.001 0.000 0.345 157 Y C 0.563 176.468 175.900 0.009 0.000 0.984 157 Y CA -1.132 56.960 58.100 -0.012 0.000 1.058 157 Y CB 1.556 39.989 38.460 -0.045 0.000 1.220 157 Y HN -0.009 nan 8.280 nan 0.000 0.455 158 D N 1.504 122.016 120.400 0.187 0.000 2.162 158 D HA -0.055 4.584 4.640 -0.002 0.000 0.205 158 D C -0.402 176.040 176.300 0.237 0.000 0.964 158 D CA 1.481 55.575 54.000 0.155 0.000 0.847 158 D CB 0.434 41.303 40.800 0.115 0.000 0.988 158 D HN 0.293 nan 8.370 nan 0.000 0.480 159 F N 0.290 120.275 119.950 0.058 0.000 2.591 159 F HA 0.473 4.998 4.527 -0.002 0.000 0.309 159 F C -1.804 173.984 175.800 -0.020 0.000 1.098 159 F CA -1.005 56.999 58.000 0.007 0.000 0.937 159 F CB 1.601 40.586 39.000 -0.024 0.000 1.250 159 F HN -0.325 nan 8.300 nan 0.000 0.447 160 I N 6.264 126.250 120.570 -0.974 0.000 2.512 160 I HA 0.272 4.441 4.170 -0.002 0.000 0.287 160 I C -1.677 173.825 176.117 -1.025 0.000 1.069 160 I CA -0.715 60.088 61.300 -0.830 0.000 1.056 160 I CB 1.931 39.592 38.000 -0.565 0.000 1.229 160 I HN 0.452 nan 8.210 nan 0.000 0.429 161 F N 7.704 127.108 119.950 -0.910 0.000 2.427 161 F HA 0.574 5.099 4.527 -0.002 0.000 0.346 161 F C -0.556 174.969 175.800 -0.459 0.000 1.120 161 F CA -0.884 56.763 58.000 -0.588 0.000 1.033 161 F CB 1.365 40.252 39.000 -0.189 0.000 1.126 161 F HN 0.024 nan 8.300 nan 0.000 0.462 162 V N 5.931 125.300 119.914 -0.907 0.000 2.313 162 V HA 0.277 4.396 4.120 -0.002 0.000 0.278 162 V C -0.733 174.829 176.094 -0.885 0.000 1.017 162 V CA -0.509 61.255 62.300 -0.894 0.000 0.823 162 V CB 1.153 32.399 31.823 -0.962 0.000 1.010 162 V HN 0.653 nan 8.190 nan 0.000 0.443 163 D N 3.497 123.488 120.400 -0.682 0.000 2.879 163 D HA 0.637 5.276 4.640 -0.002 0.000 0.351 163 D C 0.193 176.433 176.300 -0.101 0.000 1.239 163 D CA 0.306 54.092 54.000 -0.357 0.000 0.771 163 D CB 1.197 41.734 40.800 -0.439 0.000 1.176 163 D HN 0.574 nan 8.370 nan 0.000 0.496 164 A N 0.290 123.121 122.820 0.020 0.000 3.708 164 A HA 0.498 4.817 4.320 -0.002 0.000 0.178 164 A C 0.944 178.603 177.584 0.125 0.000 1.050 164 A CA 0.060 52.137 52.037 0.066 0.000 1.245 164 A CB -0.099 18.913 19.000 0.020 0.000 1.600 164 A HN 0.145 nan 8.150 nan 0.000 0.697 165 D N -0.951 119.536 120.400 0.146 0.000 2.498 165 D HA -0.084 4.555 4.640 -0.002 0.000 0.250 165 D C 1.011 177.038 176.300 -0.455 0.000 1.304 165 D CA 2.417 56.386 54.000 -0.052 0.000 1.093 165 D CB -0.064 40.766 40.800 0.050 0.000 1.746 165 D HN 0.522 nan 8.370 nan 0.000 0.594 166 K N -3.103 116.997 120.400 -0.499 0.000 2.415 166 K HA -0.106 4.213 4.320 -0.002 0.000 0.436 166 K C 0.080 176.301 176.600 -0.632 0.000 0.522 166 K CA 1.117 56.771 56.287 -1.056 0.000 1.952 166 K CB -1.468 30.322 32.500 -1.183 0.000 0.621 166 K HN 0.250 nan 8.250 nan 0.000 0.324 167 D N 0.657 120.699 120.400 -0.595 0.000 2.378 167 D HA 0.053 4.692 4.640 -0.002 0.000 0.227 167 D C 0.747 176.717 176.300 -0.550 0.000 1.012 167 D CA 0.602 53.963 54.000 -1.065 0.000 0.905 167 D CB -0.100 39.854 40.800 -1.410 0.000 0.895 167 D HN 0.265 nan 8.370 nan 0.000 0.532 168 N N -1.077 117.409 118.700 -0.357 0.000 2.159 168 N HA -0.001 4.738 4.740 -0.002 0.000 0.217 168 N C 0.502 175.749 175.510 -0.438 0.000 1.223 168 N CA -0.160 52.615 53.050 -0.458 0.000 0.896 168 N CB 0.271 38.380 38.487 -0.631 0.000 1.064 168 N HN 0.062 nan 8.380 nan 0.000 0.518 169 Y N 1.488 121.618 120.300 -0.282 0.000 2.097 169 Y HA -0.078 4.471 4.550 -0.001 0.000 0.282 169 Y C 2.266 178.110 175.900 -0.094 0.000 1.152 169 Y CA 0.603 58.671 58.100 -0.053 0.000 1.136 169 Y CB -0.527 37.864 38.460 -0.115 0.000 0.975 169 Y HN 0.037 nan 8.280 nan 0.000 0.498 170 L N 0.434 121.665 121.223 0.012 0.000 2.079 170 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 170 L C 1.829 178.708 176.870 0.014 0.000 1.081 170 L CA 1.703 56.538 54.840 -0.007 0.000 0.752 170 L CB -1.129 40.917 42.059 -0.021 0.000 0.896 170 L HN 0.353 nan 8.230 nan 0.000 0.433 171 N N -0.852 117.790 118.700 -0.097 0.000 2.166 171 N HA -0.215 4.524 4.740 -0.002 0.000 0.186 171 N C 1.779 177.264 175.510 -0.042 0.000 1.019 171 N CA 1.159 54.133 53.050 -0.127 0.000 0.856 171 N CB -0.294 38.037 38.487 -0.259 0.000 0.993 171 N HN 0.312 nan 8.380 nan 0.000 0.426 172 Y N 0.702 121.031 120.300 0.047 0.000 2.163 172 Y HA -0.124 4.425 4.550 -0.002 0.000 0.288 172 Y C 2.560 178.501 175.900 0.068 0.000 1.136 172 Y CA 0.813 58.928 58.100 0.024 0.000 1.147 172 Y CB -1.201 37.261 38.460 0.003 0.000 0.987 172 Y HN 0.240 nan 8.280 nan 0.000 0.509 173 H N 0.539 119.732 119.070 0.205 0.000 2.426 173 H HA -0.138 4.417 4.556 -0.002 0.000 0.298 173 H C 1.948 177.314 175.328 0.064 0.000 1.107 173 H CA 1.906 58.046 56.048 0.153 0.000 1.298 173 H CB -0.005 29.798 29.762 0.067 0.000 1.377 173 H HN 0.211 nan 8.280 nan 0.000 0.519 174 K N -0.500 119.921 120.400 0.035 0.000 2.097 174 K HA -0.118 4.201 4.320 -0.002 0.000 0.206 174 K C 1.986 178.540 176.600 -0.078 0.000 1.049 174 K CA 1.584 57.844 56.287 -0.045 0.000 0.933 174 K CB 0.180 32.676 32.500 -0.006 0.000 0.717 174 K HN 0.371 nan 8.250 nan 0.000 0.442 175 R N -0.342 120.131 120.500 -0.046 0.000 2.254 175 R HA 0.090 4.429 4.340 -0.002 0.000 0.193 175 R C 1.811 178.039 176.300 -0.119 0.000 0.929 175 R CA 0.224 56.276 56.100 -0.079 0.000 1.038 175 R CB -0.550 29.724 30.300 -0.044 0.000 1.009 175 R HN 0.058 nan 8.270 nan 0.000 0.512 176 L N 1.552 122.718 121.223 -0.095 0.000 2.093 176 L HA -0.003 4.336 4.340 -0.002 0.000 0.208 176 L C 2.201 178.982 176.870 -0.148 0.000 1.085 176 L CA 0.976 55.741 54.840 -0.126 0.000 0.755 176 L CB -0.826 41.190 42.059 -0.072 0.000 0.904 176 L HN 0.067 nan 8.230 nan 0.000 0.435 177 I N -0.536 119.908 120.570 -0.210 0.000 2.657 177 I HA -0.248 3.921 4.170 -0.002 0.000 0.261 177 I C 1.572 177.607 176.117 -0.136 0.000 1.212 177 I CA 1.407 62.586 61.300 -0.202 0.000 1.453 177 I CB -0.323 37.484 38.000 -0.321 0.000 1.092 177 I HN 0.256 nan 8.210 nan 0.000 0.452 178 D N -0.951 119.348 120.400 -0.167 0.000 2.379 178 D HA 0.141 4.780 4.640 -0.002 0.000 0.208 178 D C 1.993 178.160 176.300 -0.220 0.000 1.065 178 D CA 0.410 54.290 54.000 -0.201 0.000 0.848 178 D CB 0.466 41.075 40.800 -0.318 0.000 0.949 178 D HN 0.349 nan 8.370 nan 0.000 0.509 179 L N 0.391 121.528 121.223 -0.144 0.000 2.357 179 L HA 0.107 4.446 4.340 -0.002 0.000 0.211 179 L C 0.671 177.600 176.870 0.098 0.000 1.075 179 L CA 0.252 55.079 54.840 -0.021 0.000 0.830 179 L CB 0.313 42.341 42.059 -0.052 0.000 0.996 179 L HN -0.211 nan 8.230 nan 0.000 0.467 180 V N 1.028 120.952 119.914 0.017 0.000 2.649 180 V HA 0.115 4.234 4.120 -0.002 0.000 0.292 180 V C 0.453 176.576 176.094 0.049 0.000 1.055 180 V CA -0.970 61.359 62.300 0.049 0.000 1.023 180 V CB 0.703 32.526 31.823 -0.000 0.000 0.992 180 V HN 0.257 nan 8.190 nan 0.000 0.480 181 K N 2.952 123.391 120.400 0.065 0.000 2.117 181 K HA 0.345 4.664 4.320 -0.002 0.000 0.240 181 K C 1.193 177.818 176.600 0.041 0.000 1.031 181 K CA 0.012 56.327 56.287 0.047 0.000 0.909 181 K CB 1.103 33.628 32.500 0.042 0.000 1.097 181 K HN 0.427 nan 8.250 nan 0.000 0.492 182 V N -1.446 118.490 119.914 0.036 0.000 2.392 182 V HA -0.160 3.959 4.120 -0.002 0.000 0.249 182 V C 2.252 178.370 176.094 0.041 0.000 1.059 182 V CA 1.981 64.302 62.300 0.036 0.000 1.051 182 V CB -1.689 30.152 31.823 0.030 0.000 0.658 182 V HN 0.983 nan 8.190 nan 0.000 0.455 183 G N 0.904 109.728 108.800 0.040 0.000 2.606 183 G HA2 0.158 4.117 3.960 -0.002 0.000 0.221 183 G HA3 0.158 4.117 3.960 -0.002 0.000 0.221 183 G C 1.146 176.080 174.900 0.056 0.000 1.152 183 G CA 1.851 46.976 45.100 0.043 0.000 0.765 183 G HN 1.776 nan 8.290 nan 0.000 0.595 184 G N -2.305 106.534 108.800 0.064 0.000 2.428 184 G HA2 0.280 4.239 3.960 -0.002 0.000 0.202 184 G HA3 0.280 4.239 3.960 -0.002 0.000 0.202 184 G C -0.082 174.878 174.900 0.099 0.000 1.247 184 G CA 0.097 45.242 45.100 0.075 0.000 1.020 184 G HN 1.697 nan 8.290 nan 0.000 0.529 185 V N -1.096 118.882 119.914 0.107 0.000 3.497 185 V HA -0.142 3.977 4.120 -0.002 0.000 0.484 185 V C 0.201 176.301 176.094 0.011 0.000 0.682 185 V CA 1.181 63.566 62.300 0.141 0.000 2.014 185 V CB -1.352 30.645 31.823 0.290 0.000 2.451 185 V HN 1.281 nan 8.190 nan 0.000 0.502 186 I N 3.603 124.137 120.570 -0.060 0.000 2.533 186 I HA 0.743 4.912 4.170 -0.002 0.000 0.290 186 I C 0.651 176.622 176.117 -0.243 0.000 1.056 186 I CA -0.180 60.945 61.300 -0.292 0.000 1.057 186 I CB 2.329 40.190 38.000 -0.232 0.000 1.240 186 I HN 0.737 nan 8.210 nan 0.000 0.423 187 G N 5.307 113.903 108.800 -0.342 0.000 2.422 187 G HA2 0.552 4.511 3.960 -0.002 0.000 0.317 187 G HA3 0.552 4.511 3.960 -0.002 0.000 0.317 187 G C -1.533 173.205 174.900 -0.269 0.000 1.210 187 G CA -0.215 44.871 45.100 -0.023 0.000 0.930 187 G HN 0.374 nan 8.290 nan 0.000 0.468 188 Y N 1.642 121.956 120.300 0.023 0.000 2.385 188 Y HA 0.285 4.834 4.550 -0.002 0.000 0.341 188 Y C 0.372 176.327 175.900 0.093 0.000 0.965 188 Y CA -0.745 57.310 58.100 -0.075 0.000 1.180 188 Y CB 1.633 40.075 38.460 -0.030 0.000 1.139 188 Y HN 0.498 nan 8.280 nan 0.000 0.502 189 D N 1.603 122.092 120.400 0.148 0.000 2.264 189 D HA 0.210 4.849 4.640 -0.002 0.000 0.249 189 D C -0.153 176.317 176.300 0.284 0.000 1.070 189 D CA 0.186 54.320 54.000 0.224 0.000 0.912 189 D CB 0.475 41.316 40.800 0.069 0.000 1.193 189 D HN 0.636 nan 8.370 nan 0.000 0.427 190 N N 0.113 118.973 118.700 0.268 0.000 2.818 190 N HA -0.206 4.532 4.740 -0.002 0.000 0.250 190 N C 0.510 176.165 175.510 0.241 0.000 1.108 190 N CA 0.967 54.189 53.050 0.286 0.000 0.745 190 N CB -1.453 37.248 38.487 0.357 0.000 1.104 190 N HN 0.497 nan 8.380 nan 0.000 0.557 191 T N -2.767 111.904 114.554 0.195 0.000 3.098 191 T HA 0.018 4.367 4.350 -0.002 0.000 0.266 191 T C 1.134 175.910 174.700 0.127 0.000 1.145 191 T CA 0.696 62.874 62.100 0.131 0.000 1.092 191 T CB 0.060 69.004 68.868 0.126 0.000 0.908 191 T HN 0.422 nan 8.240 nan 0.000 0.526 192 L N -1.053 120.269 121.223 0.166 0.000 2.693 192 L HA 0.346 4.685 4.340 -0.002 0.000 0.235 192 L C 0.765 177.769 176.870 0.224 0.000 1.127 192 L CA -0.667 54.259 54.840 0.144 0.000 0.914 192 L CB -0.274 41.839 42.059 0.090 0.000 1.193 192 L HN 0.459 nan 8.230 nan 0.000 0.502 193 W N 3.114 124.418 121.300 0.006 0.000 7.736 193 W HA -0.385 4.274 4.660 -0.002 0.000 0.423 193 W C 0.634 177.149 176.519 -0.007 0.000 1.715 193 W CA 0.778 58.124 57.345 0.002 0.000 1.239 193 W CB -0.833 28.622 29.460 -0.009 0.000 2.950 193 W HN 0.585 nan 8.180 nan 0.000 1.655 194 N N 0.151 118.811 118.700 -0.066 0.000 2.741 194 N HA -0.225 4.514 4.740 -0.002 0.000 0.251 194 N C 1.004 176.454 175.510 -0.100 0.000 1.112 194 N CA 2.785 55.733 53.050 -0.171 0.000 0.750 194 N CB -1.270 36.987 38.487 -0.384 0.000 1.119 194 N HN 1.036 nan 8.380 nan 0.000 0.561 195 G N -1.901 106.891 108.800 -0.014 0.000 2.245 195 G HA2 -0.398 3.561 3.960 -0.002 0.000 0.264 195 G HA3 -0.398 3.561 3.960 -0.002 0.000 0.264 195 G C 1.068 175.972 174.900 0.008 0.000 0.985 195 G CA 1.329 46.428 45.100 -0.002 0.000 0.625 195 G HN 1.492 nan 8.290 nan 0.000 0.536 196 S N 0.115 115.814 115.700 -0.002 0.000 2.488 196 S HA -0.084 4.385 4.470 -0.002 0.000 0.246 196 S C 2.312 176.953 174.600 0.069 0.000 0.992 196 S CA 2.203 60.416 58.200 0.023 0.000 0.963 196 S CB -0.649 62.566 63.200 0.026 0.000 0.754 196 S HN 1.839 nan 8.310 nan 0.000 0.519 197 V N -0.304 119.661 119.914 0.086 0.000 3.444 197 V HA 0.258 4.377 4.120 -0.002 0.000 0.271 197 V C 1.256 177.364 176.094 0.024 0.000 1.188 197 V CA 0.673 63.008 62.300 0.060 0.000 1.168 197 V CB -0.930 30.930 31.823 0.062 0.000 0.810 197 V HN 0.837 nan 8.190 nan 0.000 0.500 198 V N -3.685 116.239 119.914 0.017 0.000 3.399 198 V HA 0.762 4.881 4.120 -0.002 0.000 0.357 198 V C 0.609 176.702 176.094 -0.002 0.000 1.480 198 V CA -0.209 62.094 62.300 0.004 0.000 1.263 198 V CB -0.594 31.231 31.823 0.003 0.000 1.103 198 V HN 0.538 nan 8.190 nan 0.000 0.533 199 A N 3.070 125.888 122.820 -0.002 0.000 2.450 199 A HA 0.682 5.001 4.320 -0.002 0.000 0.255 199 A C -1.496 176.082 177.584 -0.010 0.000 1.096 199 A CA -0.906 51.125 52.037 -0.010 0.000 0.778 199 A CB -0.260 18.732 19.000 -0.015 0.000 1.031 199 A HN 0.520 nan 8.150 nan 0.000 0.494 200 P HA 0.154 nan 4.420 nan 0.000 0.264 200 P C -2.687 174.606 177.300 -0.012 0.000 1.193 200 P CA -1.044 62.049 63.100 -0.011 0.000 0.763 200 P CB -0.021 31.673 31.700 -0.011 0.000 0.810 201 P HA 0.015 nan 4.420 nan 0.000 0.245 201 P C -0.370 176.924 177.300 -0.011 0.000 1.670 201 P CA 0.790 63.883 63.100 -0.012 0.000 1.146 201 P CB -0.841 30.851 31.700 -0.014 0.000 1.954 202 D N -0.507 119.887 120.400 -0.010 0.000 4.346 202 D HA -0.010 4.628 4.640 -0.002 0.000 0.161 202 D C -0.018 176.276 176.300 -0.009 0.000 0.462 202 D CA -0.345 53.649 54.000 -0.009 0.000 0.619 202 D CB -1.061 39.734 40.800 -0.008 0.000 1.658 202 D HN 0.119 nan 8.370 nan 0.000 0.088 203 A N 1.095 123.908 122.820 -0.012 0.000 3.158 203 A HA 0.643 4.962 4.320 -0.002 0.000 0.319 203 A C -2.232 175.342 177.584 -0.017 0.000 1.204 203 A CA -1.206 50.822 52.037 -0.014 0.000 0.992 203 A CB -0.237 18.753 19.000 -0.017 0.000 1.110 203 A HN 0.056 nan 8.150 nan 0.000 0.519 204 P HA 0.097 nan 4.420 nan 0.000 0.263 204 P C -0.661 176.626 177.300 -0.021 0.000 1.145 204 P CA 0.975 64.068 63.100 -0.011 0.000 0.755 204 P CB 0.171 31.868 31.700 -0.005 0.000 0.746 205 L N 2.033 123.240 121.223 -0.027 0.000 2.257 205 L HA 0.649 4.988 4.340 -0.002 0.000 0.257 205 L C 0.244 177.086 176.870 -0.046 0.000 1.033 205 L CA -1.425 53.382 54.840 -0.054 0.000 0.835 205 L CB 0.381 42.390 42.059 -0.085 0.000 1.398 205 L HN 0.032 nan 8.230 nan 0.000 0.429 206 R N 0.739 121.188 120.500 -0.084 0.000 2.640 206 R HA 0.018 4.357 4.340 -0.002 0.000 0.270 206 R C 1.016 177.306 176.300 -0.017 0.000 1.024 206 R CA -0.006 56.079 56.100 -0.024 0.000 1.085 206 R CB -0.002 30.293 30.300 -0.008 0.000 0.963 206 R HN 0.746 nan 8.270 nan 0.000 0.426 207 K N 2.494 122.952 120.400 0.096 0.000 2.113 207 K HA -0.251 4.068 4.320 -0.002 0.000 0.208 207 K C 1.762 178.466 176.600 0.174 0.000 1.047 207 K CA 2.011 58.366 56.287 0.114 0.000 0.928 207 K CB -0.157 32.408 32.500 0.109 0.000 0.716 207 K HN 0.665 nan 8.250 nan 0.000 0.446 208 Y N -0.494 119.888 120.300 0.137 0.000 2.263 208 Y HA -0.092 4.457 4.550 -0.002 0.000 0.292 208 Y C 1.965 178.122 175.900 0.429 0.000 1.130 208 Y CA 0.777 59.011 58.100 0.223 0.000 1.179 208 Y CB -1.047 37.562 38.460 0.249 0.000 0.998 208 Y HN -0.074 nan 8.280 nan 0.000 0.532 209 V N 1.378 121.038 119.914 -0.424 0.000 2.427 209 V HA -0.191 3.928 4.120 -0.002 0.000 0.248 209 V C 2.542 178.820 176.094 0.307 0.000 1.051 209 V CA 2.134 64.422 62.300 -0.021 0.000 1.048 209 V CB -0.881 30.563 31.823 -0.631 0.000 0.666 209 V HN 0.512 nan 8.190 nan 0.000 0.456 210 R N -1.250 119.315 120.500 0.109 0.000 2.096 210 R HA -0.191 4.148 4.340 -0.002 0.000 0.235 210 R C 2.294 178.673 176.300 0.131 0.000 1.127 210 R CA 2.046 58.210 56.100 0.107 0.000 0.968 210 R CB -0.756 29.580 30.300 0.059 0.000 0.861 210 R HN 0.690 nan 8.270 nan 0.000 0.440 211 Y N 0.229 120.554 120.300 0.041 0.000 2.109 211 Y HA -0.228 4.321 4.550 -0.002 0.000 0.285 211 Y C 1.477 177.395 175.900 0.029 0.000 1.131 211 Y CA 1.715 59.797 58.100 -0.029 0.000 1.121 211 Y CB -0.554 37.811 38.460 -0.158 0.000 0.987 211 Y HN 0.051 nan 8.280 nan 0.000 0.495 212 Y N 0.650 121.032 120.300 0.136 0.000 2.574 212 Y HA -0.079 4.470 4.550 -0.002 0.000 0.294 212 Y C 2.638 178.337 175.900 -0.336 0.000 1.142 212 Y CA 1.121 59.135 58.100 -0.144 0.000 1.314 212 Y CB -0.650 37.614 38.460 -0.326 0.000 0.991 212 Y HN 0.169 nan 8.280 nan 0.000 0.555 213 R N 0.516 121.024 120.500 0.013 0.000 2.081 213 R HA -0.157 4.182 4.340 -0.002 0.000 0.235 213 R C 1.471 177.681 176.300 -0.149 0.000 1.131 213 R CA 1.870 57.960 56.100 -0.017 0.000 0.960 213 R CB -0.128 30.261 30.300 0.149 0.000 0.856 213 R HN 0.266 nan 8.270 nan 0.000 0.436 214 D N -0.083 120.163 120.400 -0.256 0.000 2.117 214 D HA -0.184 4.455 4.640 -0.002 0.000 0.197 214 D C 1.757 177.776 176.300 -0.469 0.000 0.987 214 D CA 1.265 55.027 54.000 -0.396 0.000 0.829 214 D CB -0.311 40.151 40.800 -0.564 0.000 0.961 214 D HN 0.233 nan 8.370 nan 0.000 0.460 215 F N 0.962 120.743 119.950 -0.281 0.000 2.186 215 F HA -0.134 4.392 4.527 -0.002 0.000 0.299 215 F C 2.542 178.164 175.800 -0.296 0.000 1.090 215 F CA 0.424 58.254 58.000 -0.283 0.000 1.307 215 F CB -0.779 38.036 39.000 -0.309 0.000 1.019 215 F HN -0.174 nan 8.300 nan 0.000 0.489 216 V N 0.232 120.033 119.914 -0.190 0.000 2.270 216 V HA -0.278 3.841 4.120 -0.002 0.000 0.245 216 V C 2.420 178.430 176.094 -0.140 0.000 1.043 216 V CA 1.614 63.779 62.300 -0.225 0.000 1.014 216 V CB -0.829 30.819 31.823 -0.292 0.000 0.645 216 V HN 0.273 nan 8.190 nan 0.000 0.447 217 L N 0.068 121.216 121.223 -0.124 0.000 2.013 217 L HA -0.266 4.073 4.340 -0.002 0.000 0.212 217 L C 2.673 179.481 176.870 -0.104 0.000 1.073 217 L CA 2.307 57.089 54.840 -0.096 0.000 0.753 217 L CB -0.693 41.309 42.059 -0.095 0.000 0.890 217 L HN 0.479 nan 8.230 nan 0.000 0.432 218 E N 0.412 120.533 120.200 -0.132 0.000 2.077 218 E HA -0.255 4.094 4.350 -0.002 0.000 0.193 218 E C 2.317 178.856 176.600 -0.101 0.000 0.989 218 E CA 1.127 57.456 56.400 -0.117 0.000 0.800 218 E CB -0.046 29.570 29.700 -0.140 0.000 0.746 218 E HN 0.421 nan 8.360 nan 0.000 0.452 219 L N 1.453 122.610 121.223 -0.109 0.000 1.989 219 L HA -0.215 4.124 4.340 -0.002 0.000 0.211 219 L C 1.798 178.579 176.870 -0.148 0.000 1.071 219 L CA 1.931 56.689 54.840 -0.137 0.000 0.749 219 L CB -1.033 40.936 42.059 -0.149 0.000 0.890 219 L HN 0.199 nan 8.230 nan 0.000 0.431 220 N N 0.664 119.298 118.700 -0.111 0.000 2.120 220 N HA -0.199 4.540 4.740 -0.002 0.000 0.188 220 N C 1.745 177.210 175.510 -0.075 0.000 1.024 220 N CA 1.392 54.392 53.050 -0.084 0.000 0.852 220 N CB -0.217 38.240 38.487 -0.050 0.000 1.003 220 N HN 0.427 nan 8.380 nan 0.000 0.424 221 K N 0.864 121.221 120.400 -0.070 0.000 2.032 221 K HA -0.026 4.293 4.320 -0.002 0.000 0.209 221 K C 2.131 178.696 176.600 -0.059 0.000 1.048 221 K CA 1.326 57.579 56.287 -0.056 0.000 0.927 221 K CB -0.192 32.274 32.500 -0.056 0.000 0.712 221 K HN 0.129 nan 8.250 nan 0.000 0.441 222 A N 1.291 124.066 122.820 -0.076 0.000 1.883 222 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 222 A C 2.073 179.607 177.584 -0.084 0.000 1.186 222 A CA 1.388 53.382 52.037 -0.072 0.000 0.624 222 A CB -0.569 18.381 19.000 -0.084 0.000 0.822 222 A HN 0.117 nan 8.150 nan 0.000 0.444 223 L N -0.406 120.733 121.223 -0.140 0.000 2.046 223 L HA -0.127 4.211 4.340 -0.002 0.000 0.208 223 L C 2.974 179.812 176.870 -0.053 0.000 1.077 223 L CA 1.871 56.624 54.840 -0.145 0.000 0.747 223 L CB -1.108 40.838 42.059 -0.189 0.000 0.896 223 L HN 0.416 nan 8.230 nan 0.000 0.432 224 A N -1.437 121.359 122.820 -0.041 0.000 1.940 224 A HA -0.147 4.172 4.320 -0.002 0.000 0.219 224 A C 2.275 179.857 177.584 -0.004 0.000 1.176 224 A CA 1.943 53.972 52.037 -0.014 0.000 0.631 224 A CB -0.691 18.299 19.000 -0.016 0.000 0.814 224 A HN 0.249 nan 8.150 nan 0.000 0.446 225 V N 0.441 120.350 119.914 -0.009 0.000 3.235 225 V HA -0.027 4.092 4.120 -0.002 0.000 0.259 225 V C 0.654 176.758 176.094 0.018 0.000 1.133 225 V CA 0.551 62.853 62.300 0.003 0.000 1.128 225 V CB -0.452 31.369 31.823 -0.004 0.000 0.757 225 V HN 0.510 nan 8.190 nan 0.000 0.469 226 D N 1.284 121.700 120.400 0.028 0.000 2.389 226 D HA 0.035 4.674 4.640 -0.002 0.000 0.263 226 D C -1.602 174.737 176.300 0.064 0.000 1.255 226 D CA -1.520 52.519 54.000 0.064 0.000 0.914 226 D CB 1.729 42.604 40.800 0.125 0.000 1.116 226 D HN 0.170 nan 8.370 nan 0.000 0.502 227 P HA -0.017 nan 4.420 nan 0.000 0.225 227 P C 0.891 178.220 177.300 0.048 0.000 1.148 227 P CA 0.718 63.843 63.100 0.042 0.000 0.779 227 P CB 0.286 32.005 31.700 0.032 0.000 0.780 228 R N -0.648 119.888 120.500 0.061 0.000 2.297 228 R HA 0.204 4.543 4.340 -0.002 0.000 0.197 228 R C 1.108 177.452 176.300 0.073 0.000 0.943 228 R CA 0.277 56.410 56.100 0.055 0.000 1.038 228 R CB -0.206 30.117 30.300 0.038 0.000 0.957 228 R HN 0.334 nan 8.270 nan 0.000 0.484 229 I N -4.150 116.477 120.570 0.094 0.000 3.145 229 I HA 0.412 4.581 4.170 -0.002 0.000 0.313 229 I C 0.210 176.376 176.117 0.082 0.000 1.122 229 I CA -0.923 60.440 61.300 0.104 0.000 0.987 229 I CB 2.391 40.486 38.000 0.159 0.000 1.236 229 I HN -0.298 nan 8.210 nan 0.000 0.453 230 E N 1.979 122.228 120.200 0.082 0.000 2.162 230 E HA 0.317 4.666 4.350 -0.002 0.000 0.193 230 E C 0.335 176.977 176.600 0.070 0.000 0.953 230 E CA 0.758 57.199 56.400 0.069 0.000 0.849 230 E CB 0.336 30.075 29.700 0.065 0.000 0.810 230 E HN 0.658 nan 8.360 nan 0.000 0.470 231 I N -1.373 119.249 120.570 0.086 0.000 8.979 231 I HA -0.300 3.869 4.170 -0.002 0.000 0.126 231 I C -1.134 175.030 176.117 0.078 0.000 1.836 231 I CA 0.198 61.550 61.300 0.088 0.000 2.082 231 I CB -0.865 37.176 38.000 0.069 0.000 3.879 231 I HN 0.281 nan 8.210 nan 0.000 0.183 232 C N 7.989 127.343 119.300 0.089 0.000 2.716 232 C HA 0.648 5.107 4.460 -0.002 0.000 0.366 232 C C -0.144 174.891 174.990 0.076 0.000 1.073 232 C CA -0.683 58.380 59.018 0.075 0.000 1.260 232 C CB 1.311 29.102 27.740 0.084 0.000 1.755 232 C HN 0.945 nan 8.230 nan 0.000 0.475 233 M N 6.334 125.966 119.600 0.053 0.000 2.111 233 M HA 0.417 4.896 4.480 -0.002 0.000 0.351 233 M C -1.034 175.279 176.300 0.021 0.000 1.214 233 M CA -0.199 55.131 55.300 0.050 0.000 1.120 233 M CB 0.432 33.057 32.600 0.041 0.000 1.443 233 M HN 0.674 nan 8.290 nan 0.000 0.429 234 L N 7.886 129.111 121.223 0.003 0.000 2.257 234 L HA 0.413 4.752 4.340 -0.002 0.000 0.290 234 L C -1.475 175.364 176.870 -0.051 0.000 1.044 234 L CA -1.620 53.179 54.840 -0.069 0.000 0.810 234 L CB 1.471 43.407 42.059 -0.204 0.000 1.193 234 L HN 0.488 nan 8.230 nan 0.000 0.425 235 P HA -0.048 nan 4.420 nan 0.000 0.285 235 P C 0.046 177.329 177.300 -0.029 0.000 1.521 235 P CA 0.318 63.407 63.100 -0.019 0.000 0.792 235 P CB 0.031 31.723 31.700 -0.014 0.000 1.613 236 V N -0.320 119.562 119.914 -0.053 0.000 2.686 236 V HA 0.587 4.706 4.120 -0.002 0.000 0.295 236 V C 1.140 177.256 176.094 0.037 0.000 1.057 236 V CA 1.164 63.446 62.300 -0.030 0.000 1.012 236 V CB 0.448 32.204 31.823 -0.112 0.000 1.006 236 V HN 0.596 nan 8.190 nan 0.000 0.477 237 G N 5.452 114.285 108.800 0.056 0.000 2.596 237 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.304 237 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.304 237 G C 0.394 175.317 174.900 0.039 0.000 1.189 237 G CA 0.875 46.022 45.100 0.079 0.000 0.986 237 G HN 1.181 nan 8.290 nan 0.000 0.548 238 D N 1.928 122.386 120.400 0.098 0.000 2.463 238 D HA 0.499 5.138 4.640 -0.002 0.000 0.224 238 D C 0.733 177.111 176.300 0.131 0.000 1.174 238 D CA 1.712 55.770 54.000 0.096 0.000 0.829 238 D CB -0.433 40.450 40.800 0.137 0.000 0.993 238 D HN 1.958 nan 8.370 nan 0.000 0.497 239 G N 1.013 109.882 108.800 0.115 0.000 3.039 239 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.686 239 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.686 239 G C -0.755 174.247 174.900 0.171 0.000 1.066 239 G CA -0.426 44.744 45.100 0.116 0.000 0.774 239 G HN 0.159 nan 8.290 nan 0.000 0.591 240 I N 0.815 121.481 120.570 0.160 0.000 2.498 240 I HA 0.600 4.769 4.170 -0.002 0.000 0.290 240 I C 0.226 176.459 176.117 0.192 0.000 1.032 240 I CA -0.964 60.476 61.300 0.233 0.000 1.073 240 I CB 1.524 39.700 38.000 0.293 0.000 1.251 240 I HN 0.413 nan 8.210 nan 0.000 0.426 241 T N 6.523 121.213 114.554 0.227 0.000 2.801 241 T HA 0.491 4.840 4.350 -0.002 0.000 0.306 241 T C 0.044 174.881 174.700 0.228 0.000 1.020 241 T CA -0.202 62.016 62.100 0.195 0.000 0.948 241 T CB 0.452 69.427 68.868 0.179 0.000 0.962 241 T HN 0.211 nan 8.240 nan 0.000 0.465 242 I N 3.564 124.257 120.570 0.206 0.000 2.396 242 I HA 0.213 4.382 4.170 -0.002 0.000 0.289 242 I C 0.140 176.363 176.117 0.177 0.000 1.056 242 I CA -0.341 61.089 61.300 0.217 0.000 1.365 242 I CB 0.129 38.279 38.000 0.251 0.000 1.407 242 I HN 0.661 nan 8.210 nan 0.000 0.509 243 C N 6.715 126.118 119.300 0.172 0.000 2.322 243 C HA 0.607 5.066 4.460 -0.002 0.000 0.324 243 C C 0.423 175.493 174.990 0.134 0.000 1.284 243 C CA -0.932 58.182 59.018 0.160 0.000 1.606 243 C CB 0.741 28.612 27.740 0.218 0.000 2.251 243 C HN 0.705 nan 8.230 nan 0.000 0.502 244 R N 2.631 123.202 120.500 0.119 0.000 2.343 244 R HA 0.430 4.769 4.340 -0.002 0.000 0.320 244 R C -0.089 176.265 176.300 0.089 0.000 0.956 244 R CA -0.463 55.697 56.100 0.099 0.000 0.836 244 R CB 0.662 31.015 30.300 0.089 0.000 1.151 244 R HN 0.851 nan 8.270 nan 0.000 0.450 245 R N 5.349 125.896 120.500 0.077 0.000 2.442 245 R HA 0.103 4.442 4.340 -0.002 0.000 0.291 245 R C 0.875 177.207 176.300 0.053 0.000 1.069 245 R CA 0.110 56.249 56.100 0.064 0.000 1.022 245 R CB 0.447 30.774 30.300 0.046 0.000 0.976 245 R HN 0.827 nan 8.270 nan 0.000 0.443 246 I N 0.711 121.310 120.570 0.049 0.000 4.139 246 I HA 0.252 4.421 4.170 -0.002 0.000 0.335 246 I C -0.304 175.832 176.117 0.033 0.000 1.327 246 I CA -0.334 60.990 61.300 0.041 0.000 1.112 246 I CB 0.109 38.134 38.000 0.041 0.000 1.058 246 I HN 0.532 nan 8.210 nan 0.000 0.396 247 K N 0.000 120.418 120.400 0.031 0.000 2.780 247 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 247 K CA 0.000 56.302 56.287 0.024 0.000 0.838 247 K CB 0.000 32.514 32.500 0.023 0.000 1.064 247 K HN 0.000 nan 8.250 nan 0.000 0.543