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 2nw0_1_B DATA FIRST_RESID 2 DATA SEQUENCE GYIVDMSKWN GSPDWDTAKG QLDLVIARVQ DGSNYVDPVY KDYVAAMKAR DATA SEQUENCE NIPFGSYAFC RFVSVEDAKV EARDFWNRGD KDSLFWVADV EVTTMSDMRA DATA SEQUENCE GTQAFIDELY RLGAKKVGLY VGHHKYEEFG AAQIKCDFTW IPRYGAKPAY DATA SEQUENCE PCDLWQYDEY GQVPGIGKCD LNRLNGDKSL DWFTGKGEE 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 2 G C 0.000 174.763 174.900 -0.229 0.000 0.946 2 G CA 0.000 45.024 45.100 -0.126 0.000 0.502 3 Y N -0.772 119.546 120.300 0.029 0.000 2.528 3 Y HA 0.708 5.258 4.550 -0.000 0.000 0.335 3 Y C 0.611 176.530 175.900 0.033 0.000 1.093 3 Y CA -0.817 57.303 58.100 0.033 0.000 1.134 3 Y CB 2.232 40.709 38.460 0.027 0.000 1.253 3 Y HN 0.340 nan 8.280 nan 0.000 0.478 4 I N 3.111 123.800 120.570 0.199 0.000 2.354 4 I HA 0.386 4.556 4.170 0.001 0.000 0.286 4 I C -1.200 174.998 176.117 0.136 0.000 1.007 4 I CA -0.669 60.694 61.300 0.106 0.000 1.167 4 I CB 0.826 38.815 38.000 -0.020 0.000 1.320 4 I HN 0.195 nan 8.210 nan 0.000 0.458 5 V N 5.574 125.577 119.914 0.148 0.000 2.540 5 V HA 0.285 4.405 4.120 0.001 0.000 0.302 5 V C -0.331 175.898 176.094 0.224 0.000 1.035 5 V CA -0.827 61.560 62.300 0.146 0.000 0.873 5 V CB 2.063 33.940 31.823 0.090 0.000 0.992 5 V HN 0.711 nan 8.190 nan 0.000 0.428 6 D N 5.256 125.823 120.400 0.279 0.000 2.210 6 D HA 0.582 5.222 4.640 0.001 0.000 0.249 6 D C -0.656 175.861 176.300 0.362 0.000 1.078 6 D CA -0.444 53.793 54.000 0.396 0.000 0.875 6 D CB 2.206 43.276 40.800 0.451 0.000 1.175 6 D HN 0.355 nan 8.370 nan 0.000 0.440 7 M N 0.958 120.846 119.600 0.480 0.000 2.658 7 M HA 0.406 4.887 4.480 0.001 0.000 0.295 7 M C -0.419 176.168 176.300 0.478 0.000 1.248 7 M CA -0.635 54.931 55.300 0.444 0.000 0.843 7 M CB 2.527 35.396 32.600 0.449 0.000 1.749 7 M HN 0.732 nan 8.290 nan 0.000 0.464 8 S N -0.272 115.663 115.700 0.392 0.000 2.703 8 S HA 0.391 4.862 4.470 0.001 0.000 0.273 8 S C -0.027 174.591 174.600 0.030 0.000 1.178 8 S CA -0.772 57.540 58.200 0.186 0.000 0.838 8 S CB 1.118 64.457 63.200 0.232 0.000 1.178 8 S HN 0.794 nan 8.310 nan 0.000 0.494 9 K N -0.001 120.266 120.400 -0.223 0.000 2.281 9 K HA -0.020 4.300 4.320 0.001 0.000 0.203 9 K C 1.074 177.492 176.600 -0.304 0.000 1.046 9 K CA 1.674 57.734 56.287 -0.378 0.000 0.938 9 K CB -0.756 31.430 32.500 -0.523 0.000 0.737 9 K HN 0.698 nan 8.250 nan 0.000 0.458 10 W N 1.153 122.494 121.300 0.068 0.000 2.699 10 W HA 0.044 4.705 4.660 0.000 0.000 0.249 10 W C 0.666 177.225 176.519 0.066 0.000 1.280 10 W CA 0.261 57.636 57.345 0.050 0.000 1.345 10 W CB -0.333 29.141 29.460 0.022 0.000 1.128 10 W HN 0.175 nan 8.180 nan 0.000 0.642 11 N N -0.124 118.746 118.700 0.283 0.000 2.449 11 N HA 0.184 4.924 4.740 0.001 0.000 0.191 11 N C 1.388 177.003 175.510 0.175 0.000 1.161 11 N CA 0.782 53.960 53.050 0.214 0.000 0.863 11 N CB -0.126 38.491 38.487 0.218 0.000 0.980 11 N HN 0.103 nan 8.380 nan 0.000 0.458 12 G N 0.727 109.637 108.800 0.182 0.000 2.556 12 G HA2 -0.330 3.630 3.960 0.001 0.000 0.283 12 G HA3 -0.330 3.630 3.960 0.001 0.000 0.283 12 G C -0.175 174.829 174.900 0.174 0.000 1.177 12 G CA 0.305 45.480 45.100 0.124 0.000 0.978 12 G HN 0.552 nan 8.290 nan 0.000 0.554 13 S N 1.321 117.066 115.700 0.075 0.000 2.252 13 S HA 0.644 5.114 4.470 0.001 0.000 0.187 13 S C -2.289 172.247 174.600 -0.106 0.000 1.587 13 S CA -0.563 57.680 58.200 0.071 0.000 1.215 13 S CB 1.786 65.026 63.200 0.066 0.000 1.085 13 S HN 0.654 nan 8.310 nan 0.000 0.466 14 P HA 0.166 nan 4.420 nan 0.000 0.268 14 P C -0.530 176.418 177.300 -0.586 0.000 1.208 14 P CA -0.103 62.588 63.100 -0.682 0.000 0.777 14 P CB 0.392 31.192 31.700 -1.501 0.000 0.875 15 D N 1.357 121.502 120.400 -0.426 0.000 2.402 15 D HA 0.022 4.662 4.640 0.001 0.000 0.235 15 D C 0.293 176.438 176.300 -0.259 0.000 1.226 15 D CA -0.164 53.693 54.000 -0.239 0.000 0.918 15 D CB -0.060 40.656 40.800 -0.140 0.000 1.043 15 D HN 0.315 nan 8.370 nan 0.000 0.506 16 W N 2.154 123.405 121.300 -0.082 0.000 2.425 16 W HA -0.078 4.582 4.660 -0.001 0.000 0.277 16 W C 1.771 178.256 176.519 -0.056 0.000 1.231 16 W CA -0.070 57.221 57.345 -0.089 0.000 1.248 16 W CB 0.253 29.650 29.460 -0.105 0.000 1.117 16 W HN 0.339 nan 8.180 nan 0.000 0.568 17 D N -0.689 119.799 120.400 0.146 0.000 2.117 17 D HA -0.136 4.505 4.640 0.001 0.000 0.198 17 D C 2.116 178.447 176.300 0.051 0.000 0.982 17 D CA 1.805 55.858 54.000 0.087 0.000 0.828 17 D CB -0.695 40.138 40.800 0.056 0.000 0.967 17 D HN 0.005 nan 8.370 nan 0.000 0.464 18 T N 0.302 114.862 114.554 0.010 0.000 2.737 18 T HA -0.071 4.279 4.350 0.001 0.000 0.265 18 T C 1.986 176.683 174.700 -0.005 0.000 1.038 18 T CA 1.422 63.516 62.100 -0.010 0.000 1.144 18 T CB -0.301 68.540 68.868 -0.044 0.000 0.866 18 T HN 0.169 nan 8.240 nan 0.000 0.434 19 A N 2.600 125.395 122.820 -0.042 0.000 1.972 19 A HA -0.164 4.156 4.320 0.001 0.000 0.219 19 A C 2.198 179.833 177.584 0.085 0.000 1.169 19 A CA 1.983 53.996 52.037 -0.040 0.000 0.635 19 A CB -0.585 18.275 19.000 -0.233 0.000 0.810 19 A HN 0.724 nan 8.150 nan 0.000 0.446 20 K N -0.721 119.760 120.400 0.135 0.000 2.074 20 K HA -0.127 4.193 4.320 0.001 0.000 0.209 20 K C 1.734 178.391 176.600 0.095 0.000 1.048 20 K CA 1.778 58.146 56.287 0.135 0.000 0.926 20 K CB -0.909 31.660 32.500 0.115 0.000 0.713 20 K HN 0.264 nan 8.250 nan 0.000 0.444 21 G N 0.262 109.106 108.800 0.073 0.000 2.744 21 G HA2 -0.123 3.837 3.960 0.001 0.000 0.211 21 G HA3 -0.123 3.837 3.960 0.001 0.000 0.211 21 G C 1.236 176.182 174.900 0.075 0.000 1.143 21 G CA -0.023 45.114 45.100 0.062 0.000 0.788 21 G HN 0.264 nan 8.290 nan 0.000 0.534 22 Q N -0.635 119.226 119.800 0.103 0.000 2.350 22 Q HA 0.289 4.630 4.340 0.001 0.000 0.225 22 Q C 0.548 176.674 176.000 0.211 0.000 0.878 22 Q CA 0.100 56.006 55.803 0.172 0.000 0.935 22 Q CB 0.838 29.686 28.738 0.183 0.000 1.099 22 Q HN 0.376 nan 8.270 nan 0.000 0.527 23 L N 1.614 122.931 121.223 0.157 0.000 2.282 23 L HA 0.239 4.579 4.340 0.001 0.000 0.288 23 L C 0.592 177.538 176.870 0.126 0.000 1.033 23 L CA -0.426 54.514 54.840 0.166 0.000 0.807 23 L CB 1.237 43.402 42.059 0.176 0.000 1.209 23 L HN -0.174 nan 8.230 nan 0.000 0.423 24 D N 1.978 122.446 120.400 0.114 0.000 2.183 24 D HA 0.162 4.802 4.640 0.001 0.000 0.205 24 D C -0.162 176.200 176.300 0.103 0.000 0.962 24 D CA 1.071 55.121 54.000 0.084 0.000 0.849 24 D CB 0.581 41.412 40.800 0.051 0.000 0.978 24 D HN 0.177 nan 8.370 nan 0.000 0.488 25 L N -0.326 120.971 121.223 0.124 0.000 2.591 25 L HA 0.356 4.696 4.340 0.001 0.000 0.257 25 L C -1.860 175.117 176.870 0.178 0.000 0.935 25 L CA -0.639 54.289 54.840 0.147 0.000 0.873 25 L CB 2.043 44.173 42.059 0.119 0.000 1.397 25 L HN -0.306 nan 8.230 nan 0.000 0.414 26 V N 4.830 124.879 119.914 0.226 0.000 2.680 26 V HA 0.618 4.739 4.120 0.001 0.000 0.309 26 V C -0.710 175.573 176.094 0.314 0.000 1.052 26 V CA -0.378 62.083 62.300 0.269 0.000 0.908 26 V CB 1.934 33.930 31.823 0.288 0.000 1.001 26 V HN 0.587 nan 8.190 nan 0.000 0.431 27 I N 3.773 124.571 120.570 0.379 0.000 2.411 27 I HA 0.709 4.880 4.170 0.001 0.000 0.284 27 I C 0.299 176.802 176.117 0.642 0.000 1.012 27 I CA -0.161 61.443 61.300 0.507 0.000 1.119 27 I CB 1.641 40.004 38.000 0.604 0.000 1.261 27 I HN 0.643 nan 8.210 nan 0.000 0.448 28 A N 5.810 128.967 122.820 0.562 0.000 2.312 28 A HA 0.728 5.048 4.320 0.001 0.000 0.326 28 A C 0.008 177.749 177.584 0.261 0.000 1.172 28 A CA -0.752 51.586 52.037 0.502 0.000 0.821 28 A CB 0.825 20.090 19.000 0.442 0.000 1.166 28 A HN 0.711 nan 8.150 nan 0.000 0.493 29 R N 2.189 122.631 120.500 -0.096 0.000 2.389 29 R HA 0.368 4.708 4.340 0.001 0.000 0.295 29 R C 0.019 176.105 176.300 -0.357 0.000 1.075 29 R CA -0.241 55.437 56.100 -0.704 0.000 1.005 29 R CB 0.692 30.602 30.300 -0.651 0.000 0.987 29 R HN 0.490 nan 8.270 nan 0.000 0.452 30 V N 3.932 123.571 119.914 -0.457 0.000 2.575 30 V HA -0.032 4.088 4.120 0.001 0.000 0.242 30 V C 0.399 176.347 176.094 -0.243 0.000 1.045 30 V CA 1.187 63.174 62.300 -0.523 0.000 1.065 30 V CB -0.188 31.463 31.823 -0.286 0.000 0.717 30 V HN 0.878 nan 8.190 nan 0.000 0.467 31 Q N -0.985 118.721 119.800 -0.156 0.000 2.575 31 Q HA 0.398 4.739 4.340 0.001 0.000 0.290 31 Q C -1.985 174.057 176.000 0.070 0.000 0.963 31 Q CA -0.785 55.008 55.803 -0.017 0.000 0.783 31 Q CB 2.221 30.979 28.738 0.033 0.000 1.467 31 Q HN 0.091 nan 8.270 nan 0.000 0.402 32 D N 0.310 120.833 120.400 0.207 0.000 2.464 32 D HA 0.461 5.101 4.640 0.001 0.000 0.243 32 D C 0.399 176.806 176.300 0.178 0.000 1.104 32 D CA 1.248 55.356 54.000 0.181 0.000 0.883 32 D CB 0.727 41.541 40.800 0.023 0.000 1.050 32 D HN 0.949 nan 8.370 nan 0.000 0.524 33 G N 2.444 111.356 108.800 0.187 0.000 2.752 33 G HA2 -0.261 3.699 3.960 0.001 0.000 0.234 33 G HA3 -0.261 3.699 3.960 0.001 0.000 0.234 33 G C 0.943 175.939 174.900 0.161 0.000 1.367 33 G CA 0.048 45.247 45.100 0.166 0.000 0.879 33 G HN 0.406 nan 8.290 nan 0.000 0.563 34 S N 0.461 116.251 115.700 0.150 0.000 2.481 34 S HA 0.009 4.479 4.470 0.001 0.000 0.231 34 S C 1.556 176.214 174.600 0.097 0.000 0.996 34 S CA 1.231 59.509 58.200 0.130 0.000 0.942 34 S CB -0.147 63.126 63.200 0.121 0.000 0.768 34 S HN 0.559 nan 8.310 nan 0.000 0.520 35 N N -0.006 118.756 118.700 0.104 0.000 2.238 35 N HA 0.160 4.900 4.740 0.001 0.000 0.235 35 N C -1.094 174.492 175.510 0.126 0.000 1.209 35 N CA -0.022 53.080 53.050 0.087 0.000 0.879 35 N CB 0.805 39.339 38.487 0.077 0.000 1.136 35 N HN 0.352 nan 8.380 nan 0.000 0.517 36 Y N 1.049 121.351 120.300 0.003 0.000 2.332 36 Y HA 0.375 4.925 4.550 0.000 0.000 0.326 36 Y C -0.910 174.971 175.900 -0.032 0.000 0.978 36 Y CA -0.734 57.353 58.100 -0.021 0.000 1.205 36 Y CB 0.917 39.356 38.460 -0.033 0.000 1.131 36 Y HN -0.303 nan 8.280 nan 0.000 0.462 37 V N 6.241 125.807 119.914 -0.581 0.000 2.432 37 V HA 0.095 4.216 4.120 0.001 0.000 0.275 37 V C 0.092 175.760 176.094 -0.710 0.000 1.043 37 V CA -0.721 61.309 62.300 -0.451 0.000 0.925 37 V CB 1.202 32.862 31.823 -0.272 0.000 0.985 37 V HN 0.728 nan 8.190 nan 0.000 0.466 38 D N 8.066 128.216 120.400 -0.416 0.000 2.401 38 D HA 0.071 4.711 4.640 0.001 0.000 0.254 38 D C -1.389 174.745 176.300 -0.277 0.000 1.192 38 D CA -1.140 52.673 54.000 -0.312 0.000 0.885 38 D CB 1.925 42.640 40.800 -0.142 0.000 1.147 38 D HN 0.322 nan 8.370 nan 0.000 0.478 39 P HA -0.068 nan 4.420 nan 0.000 0.241 39 P C 1.166 178.334 177.300 -0.219 0.000 1.191 39 P CA 0.418 63.376 63.100 -0.237 0.000 0.771 39 P CB 0.194 31.762 31.700 -0.220 0.000 0.929 40 V N -5.548 114.184 119.914 -0.303 0.000 3.643 40 V HA 0.089 4.210 4.120 0.001 0.000 0.280 40 V C 2.305 178.111 176.094 -0.481 0.000 1.351 40 V CA -0.138 61.900 62.300 -0.438 0.000 1.073 40 V CB -1.454 29.911 31.823 -0.762 0.000 0.863 40 V HN -0.151 nan 8.190 nan 0.000 0.436 41 Y N 2.604 122.656 120.300 -0.413 0.000 2.081 41 Y HA -0.187 4.364 4.550 0.001 0.000 0.280 41 Y C 2.474 178.244 175.900 -0.217 0.000 1.163 41 Y CA 2.527 60.451 58.100 -0.293 0.000 1.135 41 Y CB -0.114 38.231 38.460 -0.191 0.000 0.970 41 Y HN 0.134 nan 8.280 nan 0.000 0.498 42 K N -0.007 120.294 120.400 -0.165 0.000 2.063 42 K HA -0.183 4.137 4.320 0.001 0.000 0.208 42 K C 1.683 178.122 176.600 -0.268 0.000 1.048 42 K CA 1.648 57.796 56.287 -0.232 0.000 0.928 42 K CB -0.504 31.943 32.500 -0.088 0.000 0.713 42 K HN 0.468 nan 8.250 nan 0.000 0.442 43 D N 0.108 120.399 120.400 -0.182 0.000 2.117 43 D HA -0.142 4.498 4.640 0.001 0.000 0.198 43 D C 2.055 178.295 176.300 -0.099 0.000 0.982 43 D CA 1.059 54.998 54.000 -0.101 0.000 0.828 43 D CB -0.235 40.567 40.800 0.003 0.000 0.967 43 D HN 0.144 nan 8.370 nan 0.000 0.464 44 Y N 1.162 121.268 120.300 -0.322 0.000 2.145 44 Y HA -0.130 4.420 4.550 0.001 0.000 0.286 44 Y C 2.640 178.049 175.900 -0.817 0.000 1.145 44 Y CA -0.023 57.803 58.100 -0.456 0.000 1.148 44 Y CB -0.994 37.344 38.460 -0.204 0.000 0.981 44 Y HN -0.166 nan 8.280 nan 0.000 0.507 45 V N -0.142 119.350 119.914 -0.702 0.000 2.343 45 V HA -0.314 3.807 4.120 0.001 0.000 0.247 45 V C 2.565 178.276 176.094 -0.638 0.000 1.051 45 V CA 1.639 63.360 62.300 -0.966 0.000 1.036 45 V CB -1.402 29.777 31.823 -1.073 0.000 0.654 45 V HN 0.414 nan 8.190 nan 0.000 0.451 46 A N -0.021 122.525 122.820 -0.457 0.000 1.902 46 A HA -0.137 4.183 4.320 0.001 0.000 0.217 46 A C 2.425 179.784 177.584 -0.375 0.000 1.181 46 A CA 2.136 53.977 52.037 -0.326 0.000 0.623 46 A CB -0.755 18.108 19.000 -0.229 0.000 0.818 46 A HN 0.575 nan 8.150 nan 0.000 0.443 47 A N -0.658 121.836 122.820 -0.543 0.000 1.902 47 A HA -0.091 4.230 4.320 0.001 0.000 0.217 47 A C 2.270 179.428 177.584 -0.709 0.000 1.181 47 A CA 1.794 53.402 52.037 -0.715 0.000 0.623 47 A CB -0.492 17.682 19.000 -1.378 0.000 0.818 47 A HN 0.537 nan 8.150 nan 0.000 0.443 48 M N -0.904 118.212 119.600 -0.807 0.000 2.156 48 M HA -0.096 4.384 4.480 0.001 0.000 0.264 48 M C 2.126 178.282 176.300 -0.240 0.000 1.067 48 M CA 1.372 56.355 55.300 -0.528 0.000 1.131 48 M CB -0.319 31.951 32.600 -0.550 0.000 1.368 48 M HN 0.305 nan 8.290 nan 0.000 0.416 49 K N 0.657 120.921 120.400 -0.227 0.000 2.032 49 K HA -0.129 4.191 4.320 0.001 0.000 0.209 49 K C 2.043 178.590 176.600 -0.089 0.000 1.048 49 K CA 1.624 57.861 56.287 -0.082 0.000 0.927 49 K CB -0.336 32.117 32.500 -0.078 0.000 0.712 49 K HN 0.294 nan 8.250 nan 0.000 0.441 50 A N 1.262 124.001 122.820 -0.135 0.000 2.070 50 A HA -0.139 4.181 4.320 0.001 0.000 0.220 50 A C 1.682 179.226 177.584 -0.068 0.000 1.159 50 A CA 1.240 53.219 52.037 -0.096 0.000 0.656 50 A CB -0.186 18.748 19.000 -0.111 0.000 0.800 50 A HN 0.245 nan 8.150 nan 0.000 0.453 51 R N -1.713 118.740 120.500 -0.078 0.000 2.472 51 R HA 0.117 4.457 4.340 0.001 0.000 0.279 51 R C 0.215 176.510 176.300 -0.008 0.000 0.953 51 R CA 0.227 56.308 56.100 -0.032 0.000 1.088 51 R CB 0.074 30.364 30.300 -0.017 0.000 1.197 51 R HN 0.447 nan 8.270 nan 0.000 0.536 52 N N 1.571 120.264 118.700 -0.013 0.000 2.714 52 N HA -0.198 4.542 4.740 0.001 0.000 0.252 52 N C -1.034 174.496 175.510 0.034 0.000 1.014 52 N CA 0.478 53.534 53.050 0.011 0.000 0.735 52 N CB -1.002 37.491 38.487 0.010 0.000 0.924 52 N HN 0.310 nan 8.380 nan 0.000 0.540 53 I N 0.732 121.325 120.570 0.039 0.000 2.337 53 I HA 0.249 4.419 4.170 0.001 0.000 0.291 53 I C -1.751 174.448 176.117 0.136 0.000 1.046 53 I CA -1.894 59.455 61.300 0.081 0.000 1.324 53 I CB 0.917 38.962 38.000 0.075 0.000 1.409 53 I HN 0.066 nan 8.210 nan 0.000 0.494 54 P HA 0.129 nan 4.420 nan 0.000 0.268 54 P C -1.021 176.367 177.300 0.147 0.000 1.204 54 P CA 0.132 63.276 63.100 0.073 0.000 0.768 54 P CB 0.285 32.023 31.700 0.063 0.000 0.842 55 F N 0.418 120.314 119.950 -0.090 0.000 2.613 55 F HA 0.853 5.381 4.527 0.000 0.000 0.310 55 F C -0.155 175.419 175.800 -0.377 0.000 1.085 55 F CA -0.922 56.994 58.000 -0.140 0.000 0.945 55 F CB 1.131 40.058 39.000 -0.122 0.000 1.298 55 F HN 0.382 nan 8.300 nan 0.000 0.455 56 G N 0.398 108.899 108.800 -0.499 0.000 3.016 56 G HA2 0.675 4.635 3.960 0.001 0.000 0.270 56 G HA3 0.675 4.635 3.960 0.001 0.000 0.270 56 G C -1.692 173.129 174.900 -0.131 0.000 1.352 56 G CA -1.203 43.295 45.100 -1.004 0.000 1.060 56 G HN 0.785 nan 8.290 nan 0.000 0.538 57 S N -1.358 114.287 115.700 -0.091 0.000 2.570 57 S HA 0.702 5.173 4.470 0.001 0.000 0.286 57 S C -1.479 173.533 174.600 0.687 0.000 1.099 57 S CA -0.445 57.929 58.200 0.291 0.000 0.913 57 S CB 1.604 64.807 63.200 0.005 0.000 1.085 57 S HN 0.813 nan 8.310 nan 0.000 0.480 58 Y N -0.681 119.935 120.300 0.527 0.000 2.576 58 Y HA 0.910 5.460 4.550 0.000 0.000 0.346 58 Y C -0.959 174.900 175.900 -0.069 0.000 1.018 58 Y CA -1.435 56.902 58.100 0.396 0.000 1.050 58 Y CB 1.008 39.703 38.460 0.392 0.000 1.280 58 Y HN 0.755 nan 8.280 nan 0.000 0.474 59 A N 3.024 125.643 122.820 -0.335 0.000 2.374 59 A HA 0.593 4.914 4.320 0.001 0.000 0.305 59 A C -2.015 175.527 177.584 -0.071 0.000 1.053 59 A CA -0.664 51.085 52.037 -0.479 0.000 0.726 59 A CB 0.676 19.071 19.000 -1.009 0.000 1.229 59 A HN 0.826 nan 8.150 nan 0.000 0.431 60 F N 2.375 122.278 119.950 -0.078 0.000 2.467 60 F HA 0.408 4.935 4.527 0.000 0.000 0.362 60 F C 0.319 176.035 175.800 -0.140 0.000 1.090 60 F CA -0.007 57.965 58.000 -0.046 0.000 1.202 60 F CB 0.447 39.455 39.000 0.013 0.000 1.113 60 F HN 0.591 nan 8.300 nan 0.000 0.541 61 C N 6.558 125.610 119.300 -0.414 0.000 2.388 61 C HA 0.442 4.902 4.460 0.001 0.000 0.362 61 C C 0.910 175.668 174.990 -0.387 0.000 1.266 61 C CA -0.646 58.098 59.018 -0.457 0.000 2.028 61 C CB 0.844 28.091 27.740 -0.823 0.000 2.440 61 C HN 0.831 nan 8.230 nan 0.000 0.547 62 R N 1.025 121.362 120.500 -0.272 0.000 2.615 62 R HA 0.130 4.470 4.340 0.001 0.000 0.448 62 R C -0.634 175.564 176.300 -0.169 0.000 1.009 62 R CA -0.151 55.844 56.100 -0.175 0.000 1.111 62 R CB 0.133 30.457 30.300 0.041 0.000 1.461 62 R HN 0.775 nan 8.270 nan 0.000 0.587 63 F N -0.359 119.590 119.950 -0.002 0.000 2.459 63 F HA 0.200 4.727 4.527 0.000 0.000 0.346 63 F C 1.390 177.185 175.800 -0.009 0.000 1.128 63 F CA -1.046 56.965 58.000 0.019 0.000 1.268 63 F CB 0.407 39.434 39.000 0.045 0.000 1.161 63 F HN -0.220 nan 8.300 nan 0.000 0.583 64 V N -1.576 118.497 119.914 0.264 0.000 3.477 64 V HA 0.435 4.556 4.120 0.001 0.000 0.297 64 V C 0.043 176.220 176.094 0.137 0.000 1.433 64 V CA 0.570 62.962 62.300 0.153 0.000 1.052 64 V CB -0.953 30.923 31.823 0.089 0.000 0.895 64 V HN 1.130 nan 8.190 nan 0.000 0.438 65 S N -2.298 113.491 115.700 0.149 0.000 2.615 65 S HA 0.498 4.968 4.470 0.001 0.000 0.268 65 S C 0.175 174.769 174.600 -0.010 0.000 1.146 65 S CA 0.192 58.428 58.200 0.059 0.000 0.818 65 S CB 1.437 64.662 63.200 0.042 0.000 1.111 65 S HN 0.031 nan 8.310 nan 0.000 0.465 66 V N 1.691 121.575 119.914 -0.050 0.000 2.287 66 V HA -0.131 3.990 4.120 0.001 0.000 0.248 66 V C 2.643 178.692 176.094 -0.077 0.000 1.053 66 V CA 2.311 64.551 62.300 -0.100 0.000 1.027 66 V CB -0.912 30.866 31.823 -0.075 0.000 0.646 66 V HN 0.893 nan 8.190 nan 0.000 0.447 67 E N -0.205 119.975 120.200 -0.033 0.000 2.106 67 E HA -0.244 4.106 4.350 0.001 0.000 0.192 67 E C 1.962 178.564 176.600 0.004 0.000 0.984 67 E CA 1.548 57.937 56.400 -0.019 0.000 0.806 67 E CB -0.309 29.387 29.700 -0.007 0.000 0.750 67 E HN 0.706 nan 8.360 nan 0.000 0.458 68 D N 0.532 120.952 120.400 0.033 0.000 2.178 68 D HA -0.062 4.578 4.640 0.001 0.000 0.202 68 D C 1.874 178.252 176.300 0.130 0.000 0.974 68 D CA 1.220 55.273 54.000 0.089 0.000 0.841 68 D CB 0.060 40.934 40.800 0.123 0.000 0.953 68 D HN 0.106 nan 8.370 nan 0.000 0.478 69 A N 0.460 123.303 122.820 0.039 0.000 1.902 69 A HA -0.196 4.124 4.320 0.001 0.000 0.217 69 A C 2.101 179.702 177.584 0.028 0.000 1.181 69 A CA 1.521 53.532 52.037 -0.043 0.000 0.623 69 A CB -0.446 18.191 19.000 -0.604 0.000 0.818 69 A HN 0.201 nan 8.150 nan 0.000 0.443 70 K N -0.509 119.861 120.400 -0.050 0.000 2.097 70 K HA -0.048 4.272 4.320 0.001 0.000 0.206 70 K C 1.833 178.403 176.600 -0.050 0.000 1.049 70 K CA 1.305 57.541 56.287 -0.085 0.000 0.933 70 K CB -0.331 32.120 32.500 -0.081 0.000 0.717 70 K HN 0.295 nan 8.250 nan 0.000 0.442 71 V N 1.880 121.804 119.914 0.016 0.000 2.295 71 V HA -0.248 3.872 4.120 0.001 0.000 0.246 71 V C 2.069 178.217 176.094 0.090 0.000 1.049 71 V CA 1.766 64.094 62.300 0.046 0.000 1.024 71 V CB -0.394 31.469 31.823 0.066 0.000 0.648 71 V HN 0.331 nan 8.190 nan 0.000 0.447 72 E N 0.188 120.496 120.200 0.180 0.000 2.085 72 E HA -0.256 4.094 4.350 0.001 0.000 0.194 72 E C 2.315 179.041 176.600 0.210 0.000 0.994 72 E CA 1.478 58.062 56.400 0.306 0.000 0.801 72 E CB -0.319 29.723 29.700 0.569 0.000 0.743 72 E HN 0.606 nan 8.360 nan 0.000 0.453 73 A N 1.357 124.082 122.820 -0.158 0.000 1.930 73 A HA -0.195 4.125 4.320 0.001 0.000 0.217 73 A C 2.092 179.571 177.584 -0.175 0.000 1.175 73 A CA 1.608 53.279 52.037 -0.611 0.000 0.627 73 A CB -0.375 18.002 19.000 -1.039 0.000 0.815 73 A HN 0.031 nan 8.150 nan 0.000 0.443 74 R N 0.413 120.857 120.500 -0.093 0.000 2.073 74 R HA -0.135 4.205 4.340 0.001 0.000 0.234 74 R C 1.503 177.866 176.300 0.104 0.000 1.134 74 R CA 2.064 58.161 56.100 -0.004 0.000 0.952 74 R CB -0.570 29.723 30.300 -0.010 0.000 0.850 74 R HN 0.470 nan 8.270 nan 0.000 0.433 75 D N -0.412 120.062 120.400 0.124 0.000 2.123 75 D HA -0.180 4.460 4.640 0.001 0.000 0.196 75 D C 1.621 178.067 176.300 0.244 0.000 0.992 75 D CA 1.136 55.230 54.000 0.156 0.000 0.833 75 D CB -0.375 40.518 40.800 0.155 0.000 0.954 75 D HN 0.177 nan 8.370 nan 0.000 0.455 76 F N 1.069 121.089 119.950 0.116 0.000 2.069 76 F HA -0.174 4.353 4.527 0.000 0.000 0.298 76 F C 2.220 178.177 175.800 0.262 0.000 1.113 76 F CA 1.205 59.324 58.000 0.198 0.000 1.214 76 F CB -0.902 38.258 39.000 0.266 0.000 0.978 76 F HN 0.146 nan 8.300 nan 0.000 0.474 77 W N 1.577 122.740 121.300 -0.229 0.000 2.335 77 W HA -0.289 4.372 4.660 0.001 0.000 0.311 77 W C 1.929 178.360 176.519 -0.146 0.000 1.213 77 W CA 1.804 58.839 57.345 -0.517 0.000 1.274 77 W CB -0.610 28.514 29.460 -0.560 0.000 1.148 77 W HN 0.057 nan 8.180 nan 0.000 0.498 78 N N 0.521 119.224 118.700 0.006 0.000 2.188 78 N HA -0.142 4.598 4.740 0.001 0.000 0.184 78 N C 1.760 177.242 175.510 -0.047 0.000 1.018 78 N CA 1.631 54.640 53.050 -0.068 0.000 0.858 78 N CB -0.643 37.862 38.487 0.031 0.000 0.989 78 N HN 0.308 nan 8.380 nan 0.000 0.426 79 R N 0.126 120.648 120.500 0.036 0.000 2.161 79 R HA 0.134 4.475 4.340 0.001 0.000 0.213 79 R C 1.223 177.559 176.300 0.060 0.000 1.055 79 R CA 0.409 56.534 56.100 0.042 0.000 0.996 79 R CB -0.136 30.190 30.300 0.044 0.000 0.901 79 R HN 0.056 nan 8.270 nan 0.000 0.456 80 G N 0.618 109.487 108.800 0.116 0.000 2.539 80 G HA2 0.033 3.994 3.960 0.001 0.000 0.258 80 G HA3 0.033 3.994 3.960 0.001 0.000 0.258 80 G C -1.162 173.879 174.900 0.235 0.000 1.202 80 G CA -0.490 44.713 45.100 0.172 0.000 0.851 80 G HN 0.055 nan 8.290 nan 0.000 0.556 81 D N -0.308 120.283 120.400 0.318 0.000 2.351 81 D HA 0.218 4.858 4.640 0.001 0.000 0.251 81 D C 1.291 177.645 176.300 0.090 0.000 1.137 81 D CA -0.484 53.623 54.000 0.177 0.000 0.879 81 D CB 0.791 41.708 40.800 0.196 0.000 1.181 81 D HN 0.068 nan 8.370 nan 0.000 0.448 82 K N 2.370 122.779 120.400 0.015 0.000 2.439 82 K HA -0.049 4.272 4.320 0.001 0.000 0.197 82 K C 0.380 176.994 176.600 0.023 0.000 1.041 82 K CA 0.557 56.840 56.287 -0.007 0.000 0.970 82 K CB 0.140 32.572 32.500 -0.114 0.000 0.773 82 K HN 0.521 nan 8.250 nan 0.000 0.479 83 D N 0.705 121.097 120.400 -0.015 0.000 2.349 83 D HA -0.036 4.604 4.640 0.001 0.000 0.224 83 D C 0.175 176.212 176.300 -0.439 0.000 1.029 83 D CA 0.213 54.139 54.000 -0.123 0.000 0.879 83 D CB 0.065 40.835 40.800 -0.050 0.000 0.906 83 D HN -0.092 nan 8.370 nan 0.000 0.528 84 S N 0.294 115.722 115.700 -0.454 0.000 2.563 84 S HA -0.016 4.454 4.470 0.001 0.000 0.294 84 S C 1.613 175.842 174.600 -0.618 0.000 1.279 84 S CA -0.291 57.409 58.200 -0.833 0.000 1.069 84 S CB 0.378 62.939 63.200 -1.066 0.000 0.828 84 S HN 0.139 nan 8.310 nan 0.000 0.497 85 L N 4.524 125.302 121.223 -0.741 0.000 2.156 85 L HA 0.137 4.477 4.340 0.001 0.000 0.208 85 L C 0.271 177.107 176.870 -0.057 0.000 1.095 85 L CA 0.664 55.288 54.840 -0.359 0.000 0.770 85 L CB -0.263 41.634 42.059 -0.271 0.000 0.914 85 L HN 0.799 nan 8.230 nan 0.000 0.439 86 F N -4.623 115.289 119.950 -0.064 0.000 2.817 86 F HA 0.543 5.071 4.527 0.001 0.000 0.317 86 F C -1.945 173.902 175.800 0.078 0.000 1.168 86 F CA -1.920 56.216 58.000 0.227 0.000 0.911 86 F CB 0.513 39.781 39.000 0.447 0.000 1.337 86 F HN -0.318 nan 8.300 nan 0.000 0.464 87 W N 1.128 122.833 121.300 0.675 0.000 2.900 87 W HA 0.748 5.409 4.660 0.001 0.000 0.336 87 W C -1.732 175.251 176.519 0.773 0.000 1.064 87 W CA -1.032 56.669 57.345 0.594 0.000 1.237 87 W CB 2.163 31.779 29.460 0.260 0.000 1.391 87 W HN 0.445 nan 8.180 nan 0.000 0.468 88 V N 3.156 123.736 119.914 1.109 0.000 2.540 88 V HA 0.742 4.862 4.120 0.001 0.000 0.302 88 V C 0.003 176.487 176.094 0.650 0.000 1.035 88 V CA -1.189 61.604 62.300 0.822 0.000 0.873 88 V CB 1.416 33.792 31.823 0.923 0.000 0.992 88 V HN 0.624 nan 8.190 nan 0.000 0.428 89 A N 3.010 126.088 122.820 0.430 0.000 2.302 89 A HA 0.509 4.829 4.320 0.001 0.000 0.295 89 A C -0.181 177.412 177.584 0.014 0.000 1.235 89 A CA -0.174 51.907 52.037 0.073 0.000 0.876 89 A CB 0.139 19.119 19.000 -0.034 0.000 1.133 89 A HN 0.795 nan 8.150 nan 0.000 0.533 90 D N 3.092 123.427 120.400 -0.108 0.000 2.454 90 D HA 0.361 5.001 4.640 0.001 0.000 0.225 90 D C -0.535 175.531 176.300 -0.391 0.000 1.081 90 D CA -0.179 53.736 54.000 -0.142 0.000 0.864 90 D CB 1.104 41.820 40.800 -0.140 0.000 1.040 90 D HN 0.397 nan 8.370 nan 0.000 0.517 91 V N 1.531 121.311 119.914 -0.224 0.000 2.357 91 V HA 0.593 4.713 4.120 0.001 0.000 0.284 91 V C 0.363 176.450 176.094 -0.011 0.000 1.018 91 V CA -0.376 61.764 62.300 -0.267 0.000 0.841 91 V CB 1.503 33.231 31.823 -0.157 0.000 0.991 91 V HN 0.485 nan 8.190 nan 0.000 0.437 92 E N 3.021 123.141 120.200 -0.133 0.000 2.576 92 E HA 0.291 4.641 4.350 0.001 0.000 0.214 92 E C -0.326 176.393 176.600 0.198 0.000 0.859 92 E CA 0.079 56.513 56.400 0.057 0.000 1.399 92 E CB 1.905 31.637 29.700 0.053 0.000 1.374 92 E HN 0.607 nan 8.360 nan 0.000 0.718 93 V N 1.683 121.701 119.914 0.174 0.000 2.680 93 V HA 0.234 4.354 4.120 0.001 0.000 0.309 93 V C -0.044 176.139 176.094 0.148 0.000 1.052 93 V CA -0.726 61.696 62.300 0.202 0.000 0.908 93 V CB 1.926 33.867 31.823 0.197 0.000 1.001 93 V HN 0.018 nan 8.190 nan 0.000 0.431 94 T N 2.714 117.382 114.554 0.190 0.000 2.978 94 T HA 0.128 4.478 4.350 0.001 0.000 0.278 94 T C 1.184 175.870 174.700 -0.022 0.000 0.945 94 T CA 0.387 62.539 62.100 0.086 0.000 1.070 94 T CB 0.077 69.055 68.868 0.182 0.000 0.948 94 T HN 1.004 nan 8.240 nan 0.000 0.617 95 T N -0.194 114.277 114.554 -0.139 0.000 3.037 95 T HA 0.276 4.626 4.350 0.001 0.000 0.251 95 T C 0.634 175.305 174.700 -0.047 0.000 1.079 95 T CA -0.256 61.783 62.100 -0.101 0.000 1.067 95 T CB -0.100 68.660 68.868 -0.179 0.000 0.948 95 T HN 0.645 nan 8.240 nan 0.000 0.496 96 M N 0.121 119.693 119.600 -0.045 0.000 2.550 96 M HA 0.674 5.155 4.480 0.001 0.000 0.292 96 M C 0.671 176.972 176.300 0.000 0.000 1.221 96 M CA -0.885 54.427 55.300 0.020 0.000 0.873 96 M CB 2.218 34.875 32.600 0.095 0.000 1.727 96 M HN -0.102 nan 8.290 nan 0.000 0.459 97 S N -0.552 115.158 115.700 0.018 0.000 2.348 97 S HA -0.128 4.343 4.470 0.001 0.000 0.221 97 S C 0.786 175.396 174.600 0.017 0.000 1.033 97 S CA 1.433 59.647 58.200 0.023 0.000 1.010 97 S CB -0.509 62.706 63.200 0.026 0.000 0.891 97 S HN 0.876 nan 8.310 nan 0.000 0.442 98 D N 1.285 121.692 120.400 0.012 0.000 2.608 98 D HA 0.186 4.826 4.640 0.001 0.000 0.224 98 D C 0.867 177.159 176.300 -0.014 0.000 1.123 98 D CA -0.138 53.864 54.000 0.005 0.000 1.030 98 D CB -0.078 40.723 40.800 0.003 0.000 1.093 98 D HN 0.113 nan 8.370 nan 0.000 0.497 99 M N 0.816 120.378 119.600 -0.063 0.000 2.213 99 M HA -0.138 4.342 4.480 0.001 0.000 0.263 99 M C 1.995 178.238 176.300 -0.096 0.000 1.062 99 M CA 0.879 56.074 55.300 -0.175 0.000 1.105 99 M CB -0.578 31.606 32.600 -0.693 0.000 1.385 99 M HN 0.347 nan 8.290 nan 0.000 0.417 100 R N 0.260 120.732 120.500 -0.047 0.000 2.073 100 R HA -0.112 4.229 4.340 0.001 0.000 0.234 100 R C 2.031 178.304 176.300 -0.044 0.000 1.134 100 R CA 1.809 57.891 56.100 -0.031 0.000 0.952 100 R CB -0.326 29.966 30.300 -0.013 0.000 0.850 100 R HN 0.357 nan 8.270 nan 0.000 0.433 101 A N -0.021 122.771 122.820 -0.046 0.000 1.902 101 A HA -0.081 4.239 4.320 0.001 0.000 0.217 101 A C 2.371 179.874 177.584 -0.134 0.000 1.181 101 A CA 1.819 53.817 52.037 -0.065 0.000 0.623 101 A CB -1.109 17.862 19.000 -0.047 0.000 0.818 101 A HN 0.540 nan 8.150 nan 0.000 0.443 102 G N -1.194 107.501 108.800 -0.174 0.000 2.418 102 G HA2 -0.129 3.831 3.960 0.001 0.000 0.217 102 G HA3 -0.129 3.831 3.960 0.001 0.000 0.217 102 G C 1.575 176.045 174.900 -0.718 0.000 1.158 102 G CA 1.644 46.432 45.100 -0.520 0.000 0.771 102 G HN 0.435 nan 8.290 nan 0.000 0.545 103 T N 0.399 114.801 114.554 -0.254 0.000 2.777 103 T HA -0.118 4.233 4.350 0.001 0.000 0.266 103 T C 2.354 177.034 174.700 -0.035 0.000 1.040 103 T CA 1.593 63.653 62.100 -0.066 0.000 1.141 103 T CB -0.176 68.716 68.868 0.040 0.000 0.868 103 T HN 0.285 nan 8.240 nan 0.000 0.444 104 Q N 1.214 120.986 119.800 -0.046 0.000 2.124 104 Q HA 0.052 4.392 4.340 0.001 0.000 0.202 104 Q C 2.266 178.256 176.000 -0.017 0.000 0.977 104 Q CA 1.638 57.438 55.803 -0.004 0.000 0.850 104 Q CB -0.636 28.098 28.738 -0.007 0.000 0.901 104 Q HN 0.526 nan 8.270 nan 0.000 0.429 105 A N -0.568 122.196 122.820 -0.093 0.000 1.898 105 A HA -0.144 4.176 4.320 0.001 0.000 0.216 105 A C 1.992 179.531 177.584 -0.075 0.000 1.181 105 A CA 1.277 53.251 52.037 -0.104 0.000 0.620 105 A CB -0.987 17.911 19.000 -0.169 0.000 0.819 105 A HN 0.558 nan 8.150 nan 0.000 0.442 106 F N 0.605 120.396 119.950 -0.266 0.000 2.069 106 F HA -0.197 4.330 4.527 0.000 0.000 0.298 106 F C 2.035 177.787 175.800 -0.080 0.000 1.113 106 F CA 2.031 59.938 58.000 -0.156 0.000 1.214 106 F CB -0.190 38.736 39.000 -0.124 0.000 0.978 106 F HN 0.181 nan 8.300 nan 0.000 0.474 107 I N 0.256 120.964 120.570 0.230 0.000 2.179 107 I HA -0.324 3.846 4.170 0.001 0.000 0.242 107 I C 1.934 177.985 176.117 -0.109 0.000 1.088 107 I CA 1.614 62.949 61.300 0.059 0.000 1.357 107 I CB -0.605 37.455 38.000 0.100 0.000 1.051 107 I HN 0.132 nan 8.210 nan 0.000 0.409 108 D N 0.342 120.747 120.400 0.009 0.000 2.144 108 D HA -0.217 4.423 4.640 0.001 0.000 0.199 108 D C 2.009 178.268 176.300 -0.068 0.000 0.984 108 D CA 1.095 55.129 54.000 0.057 0.000 0.834 108 D CB -0.203 40.620 40.800 0.039 0.000 0.955 108 D HN 0.314 nan 8.370 nan 0.000 0.465 109 E N 0.611 120.711 120.200 -0.167 0.000 2.077 109 E HA -0.099 4.252 4.350 0.001 0.000 0.193 109 E C 2.149 178.513 176.600 -0.394 0.000 0.989 109 E CA 0.653 56.900 56.400 -0.256 0.000 0.800 109 E CB -0.339 29.198 29.700 -0.272 0.000 0.746 109 E HN 0.232 nan 8.360 nan 0.000 0.452 110 L N -0.397 120.547 121.223 -0.466 0.000 2.012 110 L HA -0.218 4.123 4.340 0.001 0.000 0.210 110 L C 2.298 178.805 176.870 -0.606 0.000 1.073 110 L CA 1.423 55.877 54.840 -0.644 0.000 0.748 110 L CB -0.612 41.113 42.059 -0.557 0.000 0.891 110 L HN 0.241 nan 8.230 nan 0.000 0.431 111 Y N -0.237 119.877 120.300 -0.309 0.000 2.145 111 Y HA -0.245 4.306 4.550 0.001 0.000 0.286 111 Y C 2.824 178.543 175.900 -0.301 0.000 1.145 111 Y CA 1.279 59.231 58.100 -0.248 0.000 1.148 111 Y CB -0.655 37.733 38.460 -0.121 0.000 0.981 111 Y HN 0.067 nan 8.280 nan 0.000 0.507 112 R N 0.353 120.779 120.500 -0.122 0.000 2.103 112 R HA -0.192 4.148 4.340 0.001 0.000 0.242 112 R C 1.901 178.014 176.300 -0.312 0.000 1.142 112 R CA 1.686 57.677 56.100 -0.181 0.000 0.960 112 R CB -0.541 29.658 30.300 -0.168 0.000 0.858 112 R HN 0.358 nan 8.270 nan 0.000 0.439 113 L N -1.526 119.363 121.223 -0.557 0.000 2.395 113 L HA 0.093 4.433 4.340 0.001 0.000 0.218 113 L C 1.446 177.787 176.870 -0.881 0.000 1.130 113 L CA 0.892 55.233 54.840 -0.833 0.000 0.826 113 L CB 0.242 41.419 42.059 -1.471 0.000 0.941 113 L HN 0.674 nan 8.230 nan 0.000 0.451 114 G N -1.102 107.257 108.800 -0.734 0.000 2.227 114 G HA2 -0.143 3.818 3.960 0.001 0.000 0.168 114 G HA3 -0.143 3.818 3.960 0.001 0.000 0.168 114 G C 0.364 175.073 174.900 -0.318 0.000 1.006 114 G CA -0.268 44.589 45.100 -0.406 0.000 0.684 114 G HN 0.374 nan 8.290 nan 0.000 0.489 115 A N 0.489 122.917 122.820 -0.654 0.000 2.546 115 A HA 0.555 4.875 4.320 0.001 0.000 0.243 115 A C 1.257 178.906 177.584 0.108 0.000 1.063 115 A CA 1.371 53.264 52.037 -0.240 0.000 0.757 115 A CB 0.237 18.897 19.000 -0.566 0.000 0.991 115 A HN 0.453 nan 8.150 nan 0.000 0.503 116 K N 1.096 121.653 120.400 0.261 0.000 2.242 116 K HA 0.051 4.372 4.320 0.001 0.000 0.200 116 K C -0.023 176.808 176.600 0.385 0.000 1.050 116 K CA 0.929 57.379 56.287 0.272 0.000 0.981 116 K CB 0.163 32.771 32.500 0.180 0.000 0.795 116 K HN 0.638 nan 8.250 nan 0.000 0.477 117 K N 1.389 122.057 120.400 0.446 0.000 2.463 117 K HA 0.394 4.715 4.320 0.001 0.000 0.255 117 K C -1.455 175.531 176.600 0.643 0.000 0.942 117 K CA -0.498 56.115 56.287 0.543 0.000 0.814 117 K CB 2.815 35.531 32.500 0.360 0.000 1.122 117 K HN -0.230 nan 8.250 nan 0.000 0.425 118 V N 1.611 121.849 119.914 0.540 0.000 2.588 118 V HA 0.653 4.774 4.120 0.001 0.000 0.304 118 V C 0.114 176.298 176.094 0.151 0.000 1.042 118 V CA -0.780 61.722 62.300 0.336 0.000 0.877 118 V CB 1.984 33.716 31.823 -0.152 0.000 0.996 118 V HN 0.940 nan 8.190 nan 0.000 0.425 119 G N 2.511 111.257 108.800 -0.089 0.000 2.600 119 G HA2 0.742 4.702 3.960 0.001 0.000 0.303 119 G HA3 0.742 4.702 3.960 0.001 0.000 0.303 119 G C -1.910 172.877 174.900 -0.188 0.000 1.253 119 G CA -0.725 43.843 45.100 -0.887 0.000 0.974 119 G HN 0.611 nan 8.290 nan 0.000 0.483 120 L N 0.321 121.459 121.223 -0.143 0.000 2.376 120 L HA 0.636 4.976 4.340 0.001 0.000 0.275 120 L C -1.558 175.433 176.870 0.202 0.000 0.987 120 L CA -1.147 53.738 54.840 0.074 0.000 0.828 120 L CB 1.643 43.722 42.059 0.034 0.000 1.249 120 L HN 0.560 nan 8.230 nan 0.000 0.409 121 Y N 5.164 125.493 120.300 0.049 0.000 2.335 121 Y HA 0.650 5.201 4.550 0.001 0.000 0.339 121 Y C -1.217 174.604 175.900 -0.131 0.000 0.987 121 Y CA -0.557 57.474 58.100 -0.115 0.000 1.140 121 Y CB 1.611 39.770 38.460 -0.502 0.000 1.173 121 Y HN 0.493 nan 8.280 nan 0.000 0.486 122 V N 7.461 127.140 119.914 -0.393 0.000 2.444 122 V HA 0.684 4.804 4.120 0.001 0.000 0.294 122 V C 0.240 176.089 176.094 -0.408 0.000 1.022 122 V CA -0.252 61.901 62.300 -0.246 0.000 0.850 122 V CB 0.832 32.578 31.823 -0.128 0.000 0.992 122 V HN 1.035 nan 8.190 nan 0.000 0.426 123 G N 3.861 112.504 108.800 -0.261 0.000 2.559 123 G HA2 0.131 4.091 3.960 0.001 0.000 0.235 123 G HA3 0.131 4.091 3.960 0.001 0.000 0.235 123 G C -0.254 174.516 174.900 -0.218 0.000 1.266 123 G CA 0.011 44.987 45.100 -0.207 0.000 0.847 123 G HN 1.101 nan 8.290 nan 0.000 0.583 124 H N -0.422 118.462 119.070 -0.311 0.000 2.848 124 H HA 0.134 4.690 4.556 0.001 0.000 0.341 124 H C 1.076 176.190 175.328 -0.357 0.000 1.060 124 H CA 1.255 57.083 56.048 -0.366 0.000 1.444 124 H CB -0.084 29.385 29.762 -0.488 0.000 1.446 124 H HN 0.919 nan 8.280 nan 0.000 0.583 125 H N 1.678 120.399 119.070 -0.582 0.000 3.628 125 H HA -0.141 4.416 4.556 0.001 0.000 0.173 125 H C 0.718 175.822 175.328 -0.374 0.000 0.941 125 H CA 0.750 56.527 56.048 -0.450 0.000 1.224 125 H CB -0.476 29.076 29.762 -0.349 0.000 0.992 125 H HN 0.501 nan 8.280 nan 0.000 0.383 126 K N -0.068 120.118 120.400 -0.356 0.000 2.402 126 K HA 0.132 4.452 4.320 0.001 0.000 0.204 126 K C 1.109 177.372 176.600 -0.561 0.000 1.056 126 K CA 0.239 56.091 56.287 -0.725 0.000 1.069 126 K CB 0.119 31.796 32.500 -1.372 0.000 0.888 126 K HN 0.351 nan 8.250 nan 0.000 0.546 127 Y N 2.747 122.780 120.300 -0.445 0.000 2.128 127 Y HA -0.253 4.297 4.550 0.000 0.000 0.284 127 Y C 1.838 177.535 175.900 -0.339 0.000 1.154 127 Y CA 2.017 59.848 58.100 -0.448 0.000 1.149 127 Y CB 0.390 38.378 38.460 -0.787 0.000 0.976 127 Y HN 0.132 nan 8.280 nan 0.000 0.505 128 E N -0.284 119.887 120.200 -0.047 0.000 2.046 128 E HA -0.213 4.137 4.350 0.001 0.000 0.190 128 E C 2.154 178.734 176.600 -0.034 0.000 0.982 128 E CA 1.067 57.464 56.400 -0.006 0.000 0.800 128 E CB -0.233 29.499 29.700 0.054 0.000 0.756 128 E HN 0.557 nan 8.360 nan 0.000 0.449 129 E N 0.225 120.384 120.200 -0.067 0.000 2.085 129 E HA -0.186 4.164 4.350 0.001 0.000 0.194 129 E C 1.192 177.920 176.600 0.213 0.000 0.994 129 E CA 0.937 57.354 56.400 0.028 0.000 0.801 129 E CB 0.039 29.725 29.700 -0.023 0.000 0.743 129 E HN 0.170 nan 8.360 nan 0.000 0.453 130 F N -0.041 119.847 119.950 -0.103 0.000 2.797 130 F HA 0.278 4.806 4.527 0.000 0.000 0.302 130 F C 1.519 177.232 175.800 -0.145 0.000 1.130 130 F CA 0.636 58.568 58.000 -0.113 0.000 1.387 130 F CB -0.138 38.780 39.000 -0.136 0.000 1.107 130 F HN 0.145 nan 8.300 nan 0.000 0.577 131 G N 0.766 109.566 108.800 0.001 0.000 2.295 131 G HA2 -0.244 3.716 3.960 0.001 0.000 0.287 131 G HA3 -0.244 3.716 3.960 0.001 0.000 0.287 131 G C 1.391 176.171 174.900 -0.201 0.000 1.055 131 G CA 0.422 45.472 45.100 -0.084 0.000 0.922 131 G HN 0.563 nan 8.290 nan 0.000 0.503 132 A N -0.313 122.234 122.820 -0.455 0.000 1.972 132 A HA 0.287 4.608 4.320 0.001 0.000 0.219 132 A C 2.784 180.066 177.584 -0.503 0.000 1.169 132 A CA 2.210 53.871 52.037 -0.627 0.000 0.635 132 A CB -0.542 17.719 19.000 -1.231 0.000 0.810 132 A HN 1.921 nan 8.150 nan 0.000 0.446 133 A N -1.334 121.221 122.820 -0.443 0.000 2.070 133 A HA -0.097 4.224 4.320 0.001 0.000 0.220 133 A C 1.949 179.513 177.584 -0.033 0.000 1.159 133 A CA 1.727 53.717 52.037 -0.078 0.000 0.656 133 A CB -0.263 18.799 19.000 0.103 0.000 0.800 133 A HN 0.504 nan 8.150 nan 0.000 0.453 134 Q N -0.579 119.183 119.800 -0.063 0.000 2.408 134 Q HA 0.243 4.583 4.340 0.001 0.000 0.205 134 Q C 0.150 176.140 176.000 -0.017 0.000 0.919 134 Q CA 0.116 55.905 55.803 -0.023 0.000 0.932 134 Q CB 0.278 29.003 28.738 -0.020 0.000 1.058 134 Q HN 0.494 nan 8.270 nan 0.000 0.517 135 I N 1.839 122.388 120.570 -0.035 0.000 2.588 135 I HA 0.036 4.206 4.170 0.001 0.000 0.283 135 I C 0.072 176.209 176.117 0.032 0.000 1.119 135 I CA -0.107 61.190 61.300 -0.004 0.000 1.419 135 I CB 0.619 38.606 38.000 -0.021 0.000 1.394 135 I HN -0.074 nan 8.210 nan 0.000 0.562 136 K N 6.636 127.074 120.400 0.064 0.000 2.334 136 K HA 0.452 4.772 4.320 0.001 0.000 0.265 136 K C -0.408 176.296 176.600 0.174 0.000 1.039 136 K CA -0.273 56.069 56.287 0.093 0.000 0.920 136 K CB 1.580 34.123 32.500 0.073 0.000 1.160 136 K HN 0.863 nan 8.250 nan 0.000 0.451 137 C N -1.232 118.175 119.300 0.178 0.000 3.276 137 C HA 0.443 4.903 4.460 0.001 0.000 0.370 137 C C 0.819 175.954 174.990 0.242 0.000 1.624 137 C CA -0.744 58.444 59.018 0.282 0.000 1.179 137 C CB 0.951 28.811 27.740 0.199 0.000 1.909 137 C HN 0.707 nan 8.230 nan 0.000 0.434 138 D N 0.211 120.804 120.400 0.322 0.000 2.213 138 D HA 0.183 4.823 4.640 0.001 0.000 0.205 138 D C 0.205 176.662 176.300 0.262 0.000 0.961 138 D CA 1.902 56.109 54.000 0.345 0.000 0.853 138 D CB 0.220 41.402 40.800 0.637 0.000 0.967 138 D HN 0.683 nan 8.370 nan 0.000 0.496 139 F N -0.472 119.559 119.950 0.134 0.000 2.693 139 F HA 0.444 4.972 4.527 0.001 0.000 0.309 139 F C -0.936 174.995 175.800 0.218 0.000 1.129 139 F CA -1.190 56.863 58.000 0.088 0.000 0.948 139 F CB 1.238 40.240 39.000 0.003 0.000 1.315 139 F HN -0.315 nan 8.300 nan 0.000 0.447 140 T N -0.937 113.835 114.554 0.363 0.000 2.885 140 T HA 0.602 4.952 4.350 0.001 0.000 0.285 140 T C -1.987 173.056 174.700 0.570 0.000 1.019 140 T CA -0.378 61.917 62.100 0.325 0.000 1.010 140 T CB 2.101 71.122 68.868 0.255 0.000 1.022 140 T HN 0.983 nan 8.240 nan 0.000 0.466 141 W N 3.565 125.031 121.300 0.278 0.000 2.830 141 W HA 0.713 5.374 4.660 0.001 0.000 0.335 141 W C -2.335 174.247 176.519 0.105 0.000 1.043 141 W CA -2.437 55.102 57.345 0.325 0.000 1.239 141 W CB 0.697 30.460 29.460 0.505 0.000 1.378 141 W HN 0.784 nan 8.180 nan 0.000 0.456 142 I N 8.658 129.441 120.570 0.356 0.000 2.498 142 I HA 0.350 4.520 4.170 0.001 0.000 0.290 142 I C -2.043 174.121 176.117 0.078 0.000 1.032 142 I CA -2.226 59.078 61.300 0.006 0.000 1.073 142 I CB 2.944 41.000 38.000 0.094 0.000 1.251 142 I HN 0.143 nan 8.210 nan 0.000 0.426 143 P HA 0.413 nan 4.420 nan 0.000 0.292 143 P C -1.141 176.005 177.300 -0.257 0.000 1.287 143 P CA -0.636 62.409 63.100 -0.092 0.000 0.800 143 P CB 1.550 33.114 31.700 -0.226 0.000 0.945 144 R N 3.045 123.489 120.500 -0.094 0.000 2.523 144 R HA 0.446 4.786 4.340 0.001 0.000 0.278 144 R C -1.712 174.680 176.300 0.153 0.000 1.150 144 R CA -0.463 55.501 56.100 -0.226 0.000 0.987 144 R CB 0.410 30.649 30.300 -0.101 0.000 1.232 144 R HN 0.296 nan 8.270 nan 0.000 0.424 145 Y N 2.438 122.801 120.300 0.105 0.000 2.335 145 Y HA 0.522 5.072 4.550 0.001 0.000 0.338 145 Y C 1.392 177.370 175.900 0.130 0.000 0.977 145 Y CA -1.024 57.163 58.100 0.146 0.000 1.114 145 Y CB 2.146 40.654 38.460 0.079 0.000 1.182 145 Y HN 0.823 nan 8.280 nan 0.000 0.463 146 G N 1.005 110.007 108.800 0.337 0.000 2.148 146 G HA2 0.099 4.060 3.960 0.001 0.000 0.254 146 G HA3 0.099 4.060 3.960 0.001 0.000 0.254 146 G C -0.068 174.943 174.900 0.184 0.000 0.981 146 G CA 0.188 45.423 45.100 0.224 0.000 0.670 146 G HN 1.357 nan 8.290 nan 0.000 0.528 147 A N -0.911 122.042 122.820 0.223 0.000 2.597 147 A HA 0.744 5.064 4.320 0.001 0.000 0.292 147 A C -0.210 177.426 177.584 0.087 0.000 1.057 147 A CA 0.096 52.204 52.037 0.118 0.000 0.674 147 A CB 0.795 19.807 19.000 0.020 0.000 1.278 147 A HN 1.247 nan 8.150 nan 0.000 0.416 148 K N 0.781 121.089 120.400 -0.153 0.000 2.126 148 K HA 0.625 4.945 4.320 0.001 0.000 0.257 148 K C -2.631 173.626 176.600 -0.571 0.000 1.007 148 K CA -1.349 54.537 56.287 -0.668 0.000 0.928 148 K CB 0.240 32.313 32.500 -0.713 0.000 1.013 148 K HN 0.283 nan 8.250 nan 0.000 0.473 149 P HA -0.032 nan 4.420 nan 0.000 0.267 149 P C -0.512 176.568 177.300 -0.366 0.000 1.200 149 P CA -0.099 62.742 63.100 -0.433 0.000 0.772 149 P CB 0.865 32.340 31.700 -0.375 0.000 0.855 150 A N 1.674 124.269 122.820 -0.374 0.000 2.345 150 A HA 0.195 4.515 4.320 0.001 0.000 0.225 150 A C -0.284 176.805 177.584 -0.825 0.000 1.243 150 A CA 0.576 52.276 52.037 -0.562 0.000 0.875 150 A CB -0.609 18.013 19.000 -0.631 0.000 0.929 150 A HN 0.525 nan 8.150 nan 0.000 0.502 151 Y N -0.929 119.174 120.300 -0.328 0.000 2.570 151 Y HA 0.529 5.079 4.550 0.000 0.000 0.345 151 Y C -2.488 173.294 175.900 -0.196 0.000 1.014 151 Y CA -3.024 54.850 58.100 -0.376 0.000 1.063 151 Y CB 0.791 38.728 38.460 -0.871 0.000 1.272 151 Y HN -0.059 nan 8.280 nan 0.000 0.477 152 P HA 0.278 nan 4.420 nan 0.000 0.271 152 P C -1.195 176.190 177.300 0.140 0.000 1.216 152 P CA -0.282 62.864 63.100 0.076 0.000 0.776 152 P CB 0.328 32.084 31.700 0.094 0.000 0.881 153 C N 0.270 119.648 119.300 0.131 0.000 3.090 153 C HA 0.384 4.844 4.460 0.001 0.000 0.347 153 C C 0.756 175.872 174.990 0.211 0.000 1.147 153 C CA -0.680 58.466 59.018 0.213 0.000 1.305 153 C CB 1.463 29.354 27.740 0.253 0.000 1.692 153 C HN 0.490 nan 8.230 nan 0.000 0.506 154 D N 0.396 120.957 120.400 0.269 0.000 2.289 154 D HA 0.084 4.724 4.640 0.001 0.000 0.207 154 D C 0.103 176.530 176.300 0.212 0.000 0.966 154 D CA 1.154 55.293 54.000 0.232 0.000 0.868 154 D CB 0.447 41.396 40.800 0.247 0.000 0.943 154 D HN 0.497 nan 8.370 nan 0.000 0.514 155 L N 0.168 121.552 121.223 0.268 0.000 2.410 155 L HA 0.393 4.733 4.340 0.001 0.000 0.270 155 L C -1.886 175.279 176.870 0.492 0.000 0.983 155 L CA -0.805 54.119 54.840 0.140 0.000 0.822 155 L CB 2.390 44.245 42.059 -0.339 0.000 1.285 155 L HN -0.138 nan 8.230 nan 0.000 0.409 156 W N 5.661 127.115 121.300 0.257 0.000 2.411 156 W HA 0.469 5.130 4.660 0.001 0.000 0.317 156 W C -0.899 175.901 176.519 0.469 0.000 1.030 156 W CA -1.004 56.544 57.345 0.340 0.000 1.239 156 W CB 1.028 30.613 29.460 0.207 0.000 1.304 156 W HN 0.664 nan 8.180 nan 0.000 0.437 157 Q N 5.334 125.591 119.800 0.761 0.000 2.323 157 Q HA 0.048 4.388 4.340 0.001 0.000 0.257 157 Q C 0.035 176.257 176.000 0.370 0.000 1.022 157 Q CA -0.071 56.063 55.803 0.552 0.000 0.919 157 Q CB 0.533 29.656 28.738 0.641 0.000 1.220 157 Q HN 0.729 nan 8.270 nan 0.000 0.427 158 Y N 1.426 121.648 120.300 -0.130 0.000 2.442 158 Y HA 0.463 5.013 4.550 0.000 0.000 0.250 158 Y C -0.572 175.345 175.900 0.030 0.000 1.113 158 Y CA -0.620 57.326 58.100 -0.255 0.000 1.273 158 Y CB 0.912 38.689 38.460 -1.139 0.000 1.138 158 Y HN 0.386 nan 8.280 nan 0.000 0.522 159 D N 1.250 121.305 120.400 -0.576 0.000 2.738 159 D HA 0.085 4.725 4.640 0.001 0.000 0.218 159 D C -0.284 175.686 176.300 -0.550 0.000 1.345 159 D CA -0.299 53.357 54.000 -0.573 0.000 0.943 159 D CB 1.400 41.763 40.800 -0.729 0.000 1.514 159 D HN 0.523 nan 8.370 nan 0.000 0.585 160 E N 2.231 122.033 120.200 -0.663 0.000 2.474 160 E HA 0.008 4.358 4.350 0.001 0.000 0.195 160 E C -0.086 176.047 176.600 -0.778 0.000 1.039 160 E CA 0.028 56.014 56.400 -0.691 0.000 0.881 160 E CB 0.160 29.360 29.700 -0.833 0.000 0.970 160 E HN 0.381 nan 8.360 nan 0.000 0.486 161 Y N 1.142 121.278 120.300 -0.275 0.000 2.716 161 Y HA 0.355 4.905 4.550 0.000 0.000 0.260 161 Y C 1.134 176.929 175.900 -0.175 0.000 1.141 161 Y CA -0.590 57.396 58.100 -0.190 0.000 1.168 161 Y CB 0.891 39.257 38.460 -0.155 0.000 1.189 161 Y HN 0.062 nan 8.280 nan 0.000 0.549 162 G N 0.533 109.247 108.800 -0.143 0.000 2.614 162 G HA2 0.278 4.238 3.960 0.001 0.000 0.239 162 G HA3 0.278 4.238 3.960 0.001 0.000 0.239 162 G C -0.256 174.553 174.900 -0.151 0.000 1.240 162 G CA -0.229 44.777 45.100 -0.157 0.000 0.842 162 G HN 0.101 nan 8.290 nan 0.000 0.584 163 Q N -0.150 119.551 119.800 -0.164 0.000 2.290 163 Q HA 0.404 4.744 4.340 0.001 0.000 0.269 163 Q C -1.115 174.721 176.000 -0.272 0.000 1.016 163 Q CA -0.500 55.205 55.803 -0.164 0.000 0.754 163 Q CB 2.354 31.043 28.738 -0.081 0.000 1.247 163 Q HN 0.286 nan 8.270 nan 0.000 0.451 164 V N 4.497 124.216 119.914 -0.325 0.000 2.409 164 V HA 0.346 4.466 4.120 0.001 0.000 0.291 164 V C -2.257 173.711 176.094 -0.211 0.000 1.020 164 V CA -2.094 59.960 62.300 -0.410 0.000 0.848 164 V CB 1.889 33.380 31.823 -0.552 0.000 0.990 164 V HN 0.552 nan 8.190 nan 0.000 0.430 165 P HA 0.172 nan 4.420 nan 0.000 0.261 165 P C 1.024 178.253 177.300 -0.119 0.000 1.173 165 P CA 1.667 64.719 63.100 -0.080 0.000 0.760 165 P CB 0.523 32.212 31.700 -0.019 0.000 0.783 166 G N 2.390 111.108 108.800 -0.137 0.000 2.241 166 G HA2 -0.285 3.676 3.960 0.001 0.000 0.244 166 G HA3 -0.285 3.676 3.960 0.001 0.000 0.244 166 G C 0.708 175.434 174.900 -0.290 0.000 0.998 166 G CA 0.310 45.292 45.100 -0.196 0.000 0.621 166 G HN 0.503 nan 8.290 nan 0.000 0.519 167 I N -0.237 120.176 120.570 -0.261 0.000 4.033 167 I HA 0.488 4.658 4.170 0.001 0.000 0.296 167 I C 1.856 177.862 176.117 -0.185 0.000 1.210 167 I CA 0.932 62.062 61.300 -0.284 0.000 1.341 167 I CB 0.522 38.340 38.000 -0.304 0.000 1.369 167 I HN 1.060 nan 8.210 nan 0.000 0.453 168 G N 1.944 110.647 108.800 -0.161 0.000 2.481 168 G HA2 -0.274 3.686 3.960 0.001 0.000 0.230 168 G HA3 -0.274 3.686 3.960 0.001 0.000 0.230 168 G C -0.052 174.776 174.900 -0.119 0.000 1.210 168 G CA -0.138 44.892 45.100 -0.116 0.000 0.936 168 G HN 0.289 nan 8.290 nan 0.000 0.583 169 K N 0.628 120.979 120.400 -0.082 0.000 2.451 169 K HA 0.450 4.770 4.320 0.001 0.000 0.280 169 K C 0.451 176.986 176.600 -0.108 0.000 1.020 169 K CA 0.395 56.632 56.287 -0.085 0.000 1.008 169 K CB -0.558 31.912 32.500 -0.050 0.000 0.917 169 K HN 1.527 nan 8.250 nan 0.000 0.478 170 C N 0.857 120.068 119.300 -0.149 0.000 3.295 170 C HA 0.427 4.888 4.460 0.001 0.000 0.341 170 C C -1.548 173.336 174.990 -0.177 0.000 1.418 170 C CA -1.308 57.629 59.018 -0.135 0.000 1.240 170 C CB 0.914 28.586 27.740 -0.114 0.000 1.562 170 C HN 0.723 nan 8.230 nan 0.000 0.457 171 D N 1.754 122.085 120.400 -0.115 0.000 2.295 171 D HA 0.598 5.239 4.640 0.001 0.000 0.248 171 D C -0.329 175.926 176.300 -0.075 0.000 1.154 171 D CA 0.358 54.289 54.000 -0.115 0.000 0.857 171 D CB 1.107 41.907 40.800 -0.001 0.000 1.117 171 D HN 0.544 nan 8.370 nan 0.000 0.468 172 L N 2.741 123.845 121.223 -0.198 0.000 2.325 172 L HA 0.459 4.800 4.340 0.001 0.000 0.278 172 L C 0.367 177.193 176.870 -0.073 0.000 1.023 172 L CA -0.843 53.902 54.840 -0.158 0.000 0.811 172 L CB 1.246 43.108 42.059 -0.328 0.000 1.249 172 L HN 0.154 nan 8.230 nan 0.000 0.431 173 N N 2.223 121.027 118.700 0.173 0.000 2.229 173 N HA 0.570 5.310 4.740 0.001 0.000 0.298 173 N C -1.221 174.405 175.510 0.192 0.000 1.114 173 N CA -0.917 52.276 53.050 0.239 0.000 0.776 173 N CB 2.810 41.392 38.487 0.158 0.000 1.501 173 N HN 0.406 nan 8.380 nan 0.000 0.474 174 R N 0.857 121.429 120.500 0.120 0.000 2.795 174 R HA 0.490 4.831 4.340 0.001 0.000 0.275 174 R C -0.295 176.043 176.300 0.063 0.000 0.981 174 R CA -0.782 55.327 56.100 0.015 0.000 0.917 174 R CB 1.606 31.823 30.300 -0.138 0.000 1.202 174 R HN 0.483 nan 8.270 nan 0.000 0.469 175 L N 1.565 122.793 121.223 0.008 0.000 2.456 175 L HA 0.093 4.433 4.340 0.001 0.000 0.272 175 L C 1.020 177.968 176.870 0.131 0.000 1.189 175 L CA 0.386 55.247 54.840 0.034 0.000 0.846 175 L CB 0.113 42.186 42.059 0.024 0.000 1.111 175 L HN 0.671 nan 8.230 nan 0.000 0.475 176 N N 0.163 118.953 118.700 0.151 0.000 2.110 176 N HA 0.212 4.953 4.740 0.001 0.000 0.230 176 N C -0.154 175.413 175.510 0.095 0.000 1.353 176 N CA 0.432 53.578 53.050 0.161 0.000 0.807 176 N CB 0.905 39.539 38.487 0.245 0.000 1.244 176 N HN 0.706 nan 8.380 nan 0.000 0.504 177 G N -0.947 107.903 108.800 0.084 0.000 3.265 177 G HA2 0.193 4.153 3.960 0.001 0.000 0.171 177 G HA3 0.193 4.153 3.960 0.001 0.000 0.171 177 G C -0.681 174.232 174.900 0.022 0.000 1.110 177 G CA -0.190 44.944 45.100 0.056 0.000 0.855 177 G HN 0.110 nan 8.290 nan 0.000 0.658 178 D N 0.449 120.840 120.400 -0.015 0.000 2.431 178 D HA 0.190 4.830 4.640 0.001 0.000 0.213 178 D C -0.067 176.154 176.300 -0.131 0.000 1.130 178 D CA 0.265 54.230 54.000 -0.057 0.000 0.834 178 D CB 1.039 41.800 40.800 -0.065 0.000 0.985 178 D HN 0.001 nan 8.370 nan 0.000 0.504 179 K N 1.437 121.747 120.400 -0.149 0.000 2.244 179 K HA 0.332 4.652 4.320 0.001 0.000 0.260 179 K C 0.375 176.983 176.600 0.013 0.000 0.951 179 K CA -0.393 55.723 56.287 -0.285 0.000 0.826 179 K CB 2.483 34.574 32.500 -0.682 0.000 1.108 179 K HN -0.033 nan 8.250 nan 0.000 0.433 180 S N 1.536 117.277 115.700 0.069 0.000 2.669 180 S HA 0.170 4.640 4.470 0.001 0.000 0.270 180 S C 1.197 175.987 174.600 0.316 0.000 1.225 180 S CA -0.700 57.601 58.200 0.169 0.000 0.991 180 S CB 0.815 64.094 63.200 0.133 0.000 0.987 180 S HN 0.530 nan 8.310 nan 0.000 0.552 181 L N 0.813 122.176 121.223 0.234 0.000 2.083 181 L HA -0.035 4.305 4.340 0.001 0.000 0.209 181 L C 1.719 178.741 176.870 0.252 0.000 1.083 181 L CA 1.986 56.972 54.840 0.244 0.000 0.752 181 L CB -1.173 40.958 42.059 0.120 0.000 0.899 181 L HN 0.762 nan 8.230 nan 0.000 0.433 182 D N -1.313 119.200 120.400 0.188 0.000 2.158 182 D HA -0.280 4.360 4.640 0.001 0.000 0.197 182 D C 1.760 178.159 176.300 0.166 0.000 0.995 182 D CA 1.517 55.605 54.000 0.147 0.000 0.846 182 D CB -0.401 40.467 40.800 0.114 0.000 0.941 182 D HN 0.595 nan 8.370 nan 0.000 0.456 183 W N 0.146 121.449 121.300 0.005 0.000 2.358 183 W HA -0.164 4.496 4.660 0.001 0.000 0.303 183 W C 1.888 178.330 176.519 -0.130 0.000 1.208 183 W CA 1.095 58.379 57.345 -0.101 0.000 1.274 183 W CB -0.481 28.844 29.460 -0.225 0.000 1.138 183 W HN -0.146 nan 8.180 nan 0.000 0.515 184 F N 0.072 120.174 119.950 0.253 0.000 2.325 184 F HA -0.110 4.418 4.527 0.000 0.000 0.299 184 F C 2.598 178.454 175.800 0.092 0.000 1.090 184 F CA 1.941 60.000 58.000 0.098 0.000 1.392 184 F CB -0.882 38.131 39.000 0.021 0.000 1.053 184 F HN -0.103 nan 8.300 nan 0.000 0.521 185 T N -4.001 110.685 114.554 0.219 0.000 3.086 185 T HA 0.392 4.743 4.350 0.001 0.000 0.250 185 T C 1.694 176.405 174.700 0.018 0.000 1.074 185 T CA 0.440 62.616 62.100 0.126 0.000 0.988 185 T CB 0.178 69.115 68.868 0.115 0.000 0.988 185 T HN 0.379 nan 8.240 nan 0.000 0.530 186 G N 1.890 110.666 108.800 -0.040 0.000 2.148 186 G HA2 -0.301 3.660 3.960 0.001 0.000 0.254 186 G HA3 -0.301 3.660 3.960 0.001 0.000 0.254 186 G C 0.752 175.627 174.900 -0.042 0.000 0.981 186 G CA 0.499 45.545 45.100 -0.089 0.000 0.670 186 G HN 0.559 nan 8.290 nan 0.000 0.528 187 K N -0.213 120.186 120.400 -0.003 0.000 2.365 187 K HA 0.381 4.702 4.320 0.001 0.000 0.197 187 K C 1.586 178.197 176.600 0.018 0.000 1.042 187 K CA 0.866 57.161 56.287 0.013 0.000 0.987 187 K CB 0.286 32.806 32.500 0.033 0.000 0.779 187 K HN 0.744 nan 8.250 nan 0.000 0.484 188 G N -0.051 108.762 108.800 0.022 0.000 2.450 188 G HA2 0.134 4.094 3.960 0.001 0.000 0.273 188 G HA3 0.134 4.094 3.960 0.001 0.000 0.273 188 G C -0.931 174.010 174.900 0.068 0.000 1.221 188 G CA -0.505 44.620 45.100 0.040 0.000 0.900 188 G HN 0.013 nan 8.290 nan 0.000 0.483 189 E N -0.471 119.794 120.200 0.108 0.000 3.596 189 E HA 0.245 4.595 4.350 0.001 0.000 0.188 189 E C 0.769 177.472 176.600 0.172 0.000 1.232 189 E CA -0.061 56.448 56.400 0.182 0.000 1.460 189 E CB 0.143 29.927 29.700 0.141 0.000 1.513 189 E HN 0.456 nan 8.360 nan 0.000 0.530 190 E N 0.000 120.262 120.200 0.104 0.000 2.725 190 E HA 0.000 4.350 4.350 0.001 0.000 0.291 190 E CA 0.000 56.443 56.400 0.072 0.000 0.976 190 E CB 0.000 29.729 29.700 0.049 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440