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 1oy0_1_B DATA FIRST_RESID 18 DATA SEQUENCE RTKIRTHHLQ RWKADGHKWA MLTAYDYSTA RIFDEAGIPV LLVGDSAANV DATA SEQUENCE VYGYDTTVPI SIDELIPLVR GVVRGAPHAL VVADLPFGSY EAGPTAALAA DATA SEQUENCE ATRFLKDGGA HAVKLEGGER VAEQIACLTA AGIPVMAHIG FTPXXXXXXX DATA SEQUENCE XXXXXXXGDA AEQTIADAIA VAEAGAFAVV MEMVPAELAT QITGKLTIPT DATA SEQUENCE VGIGAGPNCD GQVLVWQDMA GFSGAKTARF VKRYADVGGE LRRAAMQYAQ DATA SEQUENCE EVAGGVFPAD EH 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.408 176.300 0.180 0.000 0.893 18 R CA 0.000 56.146 56.100 0.076 0.000 0.921 18 R CB 0.000 30.265 30.300 -0.059 0.000 0.687 19 T N 2.065 116.694 114.554 0.125 0.000 2.856 19 T HA 0.304 4.654 4.350 -0.000 0.000 0.292 19 T C -0.426 174.380 174.700 0.177 0.000 0.980 19 T CA -0.390 61.785 62.100 0.124 0.000 1.091 19 T CB 0.808 69.707 68.868 0.050 0.000 0.936 19 T HN 0.182 nan 8.240 nan 0.000 0.503 20 K N 3.320 123.797 120.400 0.129 0.000 2.262 20 K HA 0.278 4.598 4.320 -0.000 0.000 0.282 20 K C 0.113 176.745 176.600 0.054 0.000 1.066 20 K CA -0.745 55.579 56.287 0.061 0.000 0.901 20 K CB 0.628 33.095 32.500 -0.055 0.000 1.089 20 K HN 0.420 nan 8.250 nan 0.000 0.476 21 I N 4.203 124.808 120.570 0.058 0.000 2.752 21 I HA -0.052 4.118 4.170 -0.000 0.000 0.289 21 I C 0.879 176.832 176.117 -0.274 0.000 1.197 21 I CA 0.728 62.050 61.300 0.035 0.000 1.432 21 I CB -0.325 37.677 38.000 0.002 0.000 1.359 21 I HN 0.466 nan 8.210 nan 0.000 0.571 22 R N 3.602 123.717 120.500 -0.642 0.000 2.919 22 R HA 0.367 4.707 4.340 -0.000 0.000 0.260 22 R C 1.260 177.116 176.300 -0.739 0.000 1.067 22 R CA -0.377 55.318 56.100 -0.676 0.000 1.003 22 R CB 0.858 30.796 30.300 -0.604 0.000 1.192 22 R HN 0.714 nan 8.270 nan 0.000 0.488 23 T N -1.289 112.909 114.554 -0.593 0.000 2.720 23 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 23 T C 1.664 176.086 174.700 -0.464 0.000 1.037 23 T CA 1.873 63.594 62.100 -0.632 0.000 1.144 23 T CB -0.525 67.871 68.868 -0.788 0.000 0.864 23 T HN 0.741 nan 8.240 nan 0.000 0.444 24 H N 1.148 119.951 119.070 -0.444 0.000 2.457 24 H HA -0.118 4.438 4.556 -0.000 0.000 0.297 24 H C 1.922 177.047 175.328 -0.339 0.000 1.092 24 H CA 1.768 57.623 56.048 -0.321 0.000 1.309 24 H CB -1.152 28.445 29.762 -0.275 0.000 1.382 24 H HN 0.651 nan 8.280 nan 0.000 0.535 25 H N 0.906 119.275 119.070 -1.168 0.000 2.352 25 H HA -0.037 4.519 4.556 -0.000 0.000 0.299 25 H C 2.620 177.160 175.328 -1.312 0.000 1.097 25 H CA 1.123 56.380 56.048 -1.318 0.000 1.311 25 H CB 0.272 29.148 29.762 -1.476 0.000 1.377 25 H HN 0.226 nan 8.280 nan 0.000 0.504 26 L N 0.336 121.051 121.223 -0.847 0.000 2.131 26 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 26 L C 2.612 179.417 176.870 -0.108 0.000 1.092 26 L CA 0.931 55.439 54.840 -0.553 0.000 0.759 26 L CB -0.307 41.474 42.059 -0.463 0.000 0.903 26 L HN 0.265 nan 8.230 nan 0.000 0.435 27 Q N 0.684 120.414 119.800 -0.117 0.000 2.046 27 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 27 Q C 2.293 178.319 176.000 0.044 0.000 0.975 27 Q CA 1.583 57.400 55.803 0.024 0.000 0.836 27 Q CB -0.032 28.718 28.738 0.020 0.000 0.896 27 Q HN 0.268 nan 8.270 nan 0.000 0.428 28 R N -1.026 119.445 120.500 -0.048 0.000 2.096 28 R HA -0.181 4.159 4.340 -0.000 0.000 0.240 28 R C 2.027 178.439 176.300 0.185 0.000 1.139 28 R CA 1.610 57.722 56.100 0.020 0.000 0.952 28 R CB -0.534 29.725 30.300 -0.069 0.000 0.854 28 R HN 0.374 nan 8.270 nan 0.000 0.436 29 W N 1.400 122.748 121.300 0.080 0.000 2.350 29 W HA -0.137 4.523 4.660 -0.000 0.000 0.289 29 W C 2.073 178.709 176.519 0.195 0.000 1.215 29 W CA 0.583 58.028 57.345 0.167 0.000 1.236 29 W CB -0.671 28.912 29.460 0.206 0.000 1.130 29 W HN 0.180 nan 8.180 nan 0.000 0.541 30 K N 0.278 120.915 120.400 0.396 0.000 2.097 30 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 30 K C 2.176 178.898 176.600 0.203 0.000 1.050 30 K CA 1.608 58.066 56.287 0.285 0.000 0.938 30 K CB -0.193 32.448 32.500 0.235 0.000 0.718 30 K HN -0.055 nan 8.250 nan 0.000 0.442 31 A N 1.609 124.539 122.820 0.184 0.000 1.855 31 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 31 A C 1.480 179.147 177.584 0.138 0.000 1.191 31 A CA 1.841 53.959 52.037 0.135 0.000 0.613 31 A CB -0.473 18.593 19.000 0.111 0.000 0.829 31 A HN 0.375 nan 8.150 nan 0.000 0.442 32 D N -0.796 119.712 120.400 0.180 0.000 2.378 32 D HA 0.182 4.822 4.640 -0.000 0.000 0.227 32 D C 1.318 177.711 176.300 0.154 0.000 1.012 32 D CA 1.097 55.192 54.000 0.158 0.000 0.905 32 D CB -0.287 40.622 40.800 0.182 0.000 0.895 32 D HN 0.664 nan 8.370 nan 0.000 0.532 33 G N 1.310 110.216 108.800 0.176 0.000 2.160 33 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.251 33 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.251 33 G C 0.087 175.087 174.900 0.166 0.000 1.008 33 G CA 0.137 45.322 45.100 0.143 0.000 0.724 33 G HN 0.516 nan 8.290 nan 0.000 0.514 34 H N 0.926 120.049 119.070 0.089 0.000 2.864 34 H HA 0.534 5.090 4.556 -0.000 0.000 0.281 34 H C 0.560 175.911 175.328 0.038 0.000 1.093 34 H CA -0.274 55.759 56.048 -0.024 0.000 1.453 34 H CB 0.386 30.016 29.762 -0.219 0.000 1.462 34 H HN 0.285 nan 8.280 nan 0.000 0.480 35 K N 6.888 127.118 120.400 -0.284 0.000 2.284 35 K HA 0.117 4.437 4.320 -0.000 0.000 0.287 35 K C -0.252 176.018 176.600 -0.549 0.000 1.081 35 K CA -0.494 55.598 56.287 -0.325 0.000 0.910 35 K CB 0.626 32.992 32.500 -0.224 0.000 1.088 35 K HN 0.549 nan 8.250 nan 0.000 0.478 36 W N 1.377 122.374 121.300 -0.506 0.000 2.436 36 W HA 0.674 5.334 4.660 -0.000 0.000 0.347 36 W C -0.702 175.680 176.519 -0.227 0.000 1.136 36 W CA -1.441 55.618 57.345 -0.477 0.000 1.286 36 W CB 0.394 29.668 29.460 -0.310 0.000 1.253 36 W HN 0.398 nan 8.180 nan 0.000 0.617 37 A N 4.167 126.985 122.820 -0.003 0.000 2.317 37 A HA 0.701 5.021 4.320 -0.000 0.000 0.327 37 A C -0.934 176.701 177.584 0.085 0.000 1.178 37 A CA -1.007 50.979 52.037 -0.085 0.000 0.817 37 A CB 1.353 20.265 19.000 -0.146 0.000 1.189 37 A HN 0.817 nan 8.150 nan 0.000 0.489 38 M N 2.950 122.550 119.600 -0.001 0.000 2.311 38 M HA 0.683 5.163 4.480 -0.000 0.000 0.325 38 M C -2.059 174.222 176.300 -0.032 0.000 1.061 38 M CA -0.748 54.609 55.300 0.096 0.000 0.957 38 M CB 1.299 34.002 32.600 0.171 0.000 1.646 38 M HN 0.593 nan 8.290 nan 0.000 0.434 39 L N 3.152 124.344 121.223 -0.051 0.000 2.354 39 L HA 0.595 4.935 4.340 -0.000 0.000 0.269 39 L C -0.230 176.650 176.870 0.017 0.000 1.005 39 L CA -0.040 54.730 54.840 -0.117 0.000 0.819 39 L CB 2.436 44.202 42.059 -0.488 0.000 1.311 39 L HN 0.744 nan 8.230 nan 0.000 0.423 40 T N 2.298 116.906 114.554 0.089 0.000 2.910 40 T HA 0.798 5.148 4.350 -0.000 0.000 0.293 40 T C -0.615 174.114 174.700 0.048 0.000 1.015 40 T CA 0.093 62.211 62.100 0.029 0.000 1.094 40 T CB 0.518 69.434 68.868 0.080 0.000 0.968 40 T HN 0.799 nan 8.240 nan 0.000 0.521 41 A N 3.281 125.885 122.820 -0.361 0.000 2.549 41 A HA 0.665 4.985 4.320 -0.000 0.000 0.297 41 A C -1.375 175.855 177.584 -0.590 0.000 1.061 41 A CA -0.635 51.211 52.037 -0.319 0.000 0.690 41 A CB 1.051 20.006 19.000 -0.075 0.000 1.287 41 A HN 0.908 nan 8.150 nan 0.000 0.402 42 Y N 0.228 120.652 120.300 0.207 0.000 2.672 42 Y HA 0.338 4.888 4.550 -0.000 0.000 0.252 42 Y C -0.042 175.916 175.900 0.096 0.000 1.132 42 Y CA -0.254 57.938 58.100 0.152 0.000 1.228 42 Y CB 0.663 39.211 38.460 0.147 0.000 1.310 42 Y HN 0.824 nan 8.280 nan 0.000 0.549 43 D N -3.974 116.510 120.400 0.140 0.000 2.639 43 D HA 0.083 4.723 4.640 -0.000 0.000 0.271 43 D C 0.350 176.671 176.300 0.034 0.000 1.254 43 D CA -0.934 53.129 54.000 0.106 0.000 0.810 43 D CB 0.379 41.242 40.800 0.104 0.000 1.351 43 D HN -0.141 nan 8.370 nan 0.000 0.427 44 Y N 1.268 121.548 120.300 -0.033 0.000 2.097 44 Y HA -0.191 4.359 4.550 -0.000 0.000 0.282 44 Y C 2.149 177.982 175.900 -0.110 0.000 1.152 44 Y CA 2.492 60.558 58.100 -0.055 0.000 1.136 44 Y CB -0.470 37.972 38.460 -0.030 0.000 0.975 44 Y HN 0.417 nan 8.280 nan 0.000 0.498 45 S N -0.617 114.996 115.700 -0.145 0.000 2.368 45 S HA -0.200 4.270 4.470 -0.000 0.000 0.225 45 S C 1.906 176.238 174.600 -0.446 0.000 1.030 45 S CA 1.747 59.778 58.200 -0.282 0.000 0.999 45 S CB -0.621 62.516 63.200 -0.107 0.000 0.844 45 S HN 0.612 nan 8.310 nan 0.000 0.459 46 T N 2.292 116.552 114.554 -0.489 0.000 2.737 46 T HA -0.008 4.342 4.350 -0.000 0.000 0.265 46 T C 2.187 176.347 174.700 -0.901 0.000 1.038 46 T CA 1.200 62.785 62.100 -0.859 0.000 1.144 46 T CB -0.550 67.767 68.868 -0.918 0.000 0.866 46 T HN 0.451 nan 8.240 nan 0.000 0.434 47 A N 1.930 124.416 122.820 -0.557 0.000 1.908 47 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 47 A C 2.251 179.637 177.584 -0.331 0.000 1.181 47 A CA 2.107 53.930 52.037 -0.357 0.000 0.627 47 A CB -0.596 18.284 19.000 -0.200 0.000 0.818 47 A HN 0.313 nan 8.150 nan 0.000 0.445 48 R N 0.303 120.528 120.500 -0.458 0.000 2.096 48 R HA -0.095 4.245 4.340 -0.000 0.000 0.240 48 R C 1.780 177.923 176.300 -0.261 0.000 1.139 48 R CA 2.026 57.895 56.100 -0.386 0.000 0.952 48 R CB -0.839 29.136 30.300 -0.542 0.000 0.854 48 R HN 0.590 nan 8.270 nan 0.000 0.436 49 I N -0.534 119.827 120.570 -0.349 0.000 2.142 49 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 49 I C 2.050 178.123 176.117 -0.074 0.000 1.078 49 I CA 1.629 62.772 61.300 -0.261 0.000 1.343 49 I CB -0.373 37.382 38.000 -0.409 0.000 1.046 49 I HN 0.147 nan 8.210 nan 0.000 0.405 50 F N 0.678 120.498 119.950 -0.217 0.000 2.216 50 F HA -0.271 4.256 4.527 -0.000 0.000 0.300 50 F C 2.273 178.012 175.800 -0.101 0.000 1.085 50 F CA 0.942 58.843 58.000 -0.165 0.000 1.326 50 F CB -0.310 38.580 39.000 -0.182 0.000 1.027 50 F HN 0.194 nan 8.300 nan 0.000 0.497 51 D N 0.738 121.192 120.400 0.089 0.000 2.084 51 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 51 D C 1.832 178.146 176.300 0.023 0.000 0.985 51 D CA 1.381 55.425 54.000 0.072 0.000 0.826 51 D CB -0.159 40.687 40.800 0.077 0.000 0.978 51 D HN 0.428 nan 8.370 nan 0.000 0.456 52 E N -0.575 119.619 120.200 -0.010 0.000 2.512 52 E HA 0.058 4.408 4.350 -0.000 0.000 0.195 52 E C 1.079 177.662 176.600 -0.028 0.000 1.083 52 E CA 0.441 56.818 56.400 -0.039 0.000 0.873 52 E CB 0.237 29.910 29.700 -0.045 0.000 0.897 52 E HN 0.260 nan 8.360 nan 0.000 0.514 53 A N 0.896 123.717 122.820 0.002 0.000 2.390 53 A HA 0.489 4.809 4.320 -0.000 0.000 0.232 53 A C 1.766 179.340 177.584 -0.016 0.000 1.233 53 A CA 0.295 52.334 52.037 0.003 0.000 0.907 53 A CB 0.101 19.128 19.000 0.046 0.000 0.967 53 A HN 0.441 nan 8.150 nan 0.000 0.512 54 G N -0.351 108.442 108.800 -0.012 0.000 2.176 54 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.253 54 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.253 54 G C 0.072 174.980 174.900 0.013 0.000 0.979 54 G CA 0.061 45.154 45.100 -0.012 0.000 0.641 54 G HN 0.346 nan 8.290 nan 0.000 0.530 55 I N 2.305 122.881 120.570 0.010 0.000 2.662 55 I HA 0.088 4.258 4.170 -0.000 0.000 0.285 55 I C 0.109 176.282 176.117 0.092 0.000 1.161 55 I CA -1.487 59.821 61.300 0.014 0.000 1.415 55 I CB 0.390 38.356 38.000 -0.057 0.000 1.385 55 I HN 0.055 nan 8.210 nan 0.000 0.552 56 P HA -0.015 nan 4.420 nan 0.000 0.221 56 P C 0.273 177.669 177.300 0.161 0.000 1.155 56 P CA 0.832 64.054 63.100 0.203 0.000 0.812 56 P CB 0.712 32.627 31.700 0.359 0.000 0.801 57 V N 1.344 121.375 119.914 0.195 0.000 2.531 57 V HA 0.339 4.459 4.120 -0.000 0.000 0.301 57 V C -0.038 176.158 176.094 0.170 0.000 1.034 57 V CA -0.700 61.713 62.300 0.188 0.000 0.865 57 V CB 2.352 34.343 31.823 0.280 0.000 0.995 57 V HN -0.089 nan 8.190 nan 0.000 0.424 58 L N 5.145 126.453 121.223 0.143 0.000 2.341 58 L HA 0.608 4.948 4.340 -0.000 0.000 0.278 58 L C -0.958 175.969 176.870 0.094 0.000 1.005 58 L CA -0.766 54.141 54.840 0.112 0.000 0.818 58 L CB 1.971 44.093 42.059 0.105 0.000 1.259 58 L HN 0.468 nan 8.230 nan 0.000 0.418 59 L N 4.598 125.859 121.223 0.064 0.000 2.294 59 L HA 0.385 4.725 4.340 -0.000 0.000 0.283 59 L C -0.361 176.514 176.870 0.008 0.000 1.015 59 L CA -0.217 54.655 54.840 0.054 0.000 0.831 59 L CB 1.584 43.683 42.059 0.067 0.000 1.217 59 L HN 0.289 nan 8.230 nan 0.000 0.420 60 V N 6.288 126.230 119.914 0.048 0.000 2.149 60 V HA 0.373 4.493 4.120 -0.000 0.000 0.245 60 V C 1.316 177.540 176.094 0.215 0.000 1.349 60 V CA 0.007 62.374 62.300 0.112 0.000 1.289 60 V CB -0.579 31.341 31.823 0.162 0.000 1.401 60 V HN 0.887 nan 8.190 nan 0.000 0.501 61 G N 2.590 111.568 108.800 0.296 0.000 2.634 61 G HA2 0.206 4.166 3.960 -0.000 0.000 0.255 61 G HA3 0.206 4.166 3.960 -0.000 0.000 0.255 61 G C 0.677 175.793 174.900 0.360 0.000 1.205 61 G CA 0.002 45.295 45.100 0.323 0.000 0.884 61 G HN 0.736 nan 8.290 nan 0.000 0.549 62 D N -1.500 119.054 120.400 0.257 0.000 2.328 62 D HA -0.078 4.562 4.640 -0.000 0.000 0.221 62 D C 1.877 178.298 176.300 0.201 0.000 1.072 62 D CA 0.599 54.739 54.000 0.233 0.000 0.850 62 D CB -0.181 40.744 40.800 0.208 0.000 0.922 62 D HN 0.285 nan 8.370 nan 0.000 0.516 63 S N -0.332 115.496 115.700 0.215 0.000 2.522 63 S HA 0.137 4.607 4.470 -0.000 0.000 0.227 63 S C 2.070 176.660 174.600 -0.017 0.000 0.986 63 S CA 0.284 58.571 58.200 0.146 0.000 0.929 63 S CB -0.073 63.254 63.200 0.211 0.000 0.769 63 S HN 0.341 nan 8.310 nan 0.000 0.529 64 A N 1.946 124.707 122.820 -0.098 0.000 2.019 64 A HA 0.255 4.575 4.320 -0.000 0.000 0.219 64 A C 2.447 179.975 177.584 -0.094 0.000 1.164 64 A CA 1.378 53.134 52.037 -0.468 0.000 0.644 64 A CB -1.283 17.560 19.000 -0.261 0.000 0.805 64 A HN 0.753 nan 8.150 nan 0.000 0.449 65 A N 0.572 123.497 122.820 0.176 0.000 1.917 65 A HA -0.274 4.045 4.320 -0.000 0.000 0.219 65 A C 1.862 179.599 177.584 0.256 0.000 1.182 65 A CA 2.195 54.475 52.037 0.405 0.000 0.633 65 A CB -0.691 18.511 19.000 0.337 0.000 0.819 65 A HN 0.693 nan 8.150 nan 0.000 0.448 66 N N -0.251 118.502 118.700 0.088 0.000 2.178 66 N HA -0.015 4.724 4.740 -0.000 0.000 0.189 66 N C 1.655 177.113 175.510 -0.085 0.000 1.048 66 N CA 1.799 54.863 53.050 0.023 0.000 0.855 66 N CB -0.616 37.884 38.487 0.022 0.000 1.028 66 N HN 0.402 nan 8.380 nan 0.000 0.441 67 V N -0.967 118.849 119.914 -0.164 0.000 2.594 67 V HA -0.092 4.028 4.120 -0.000 0.000 0.253 67 V C 1.651 177.573 176.094 -0.286 0.000 1.069 67 V CA 1.363 63.528 62.300 -0.225 0.000 1.082 67 V CB -0.797 30.851 31.823 -0.293 0.000 0.680 67 V HN 0.121 nan 8.190 nan 0.000 0.469 68 V N -0.987 118.673 119.914 -0.423 0.000 2.581 68 V HA 0.096 4.216 4.120 -0.000 0.000 0.240 68 V C 2.110 177.830 176.094 -0.623 0.000 1.054 68 V CA 1.387 63.337 62.300 -0.583 0.000 1.076 68 V CB -0.530 30.750 31.823 -0.905 0.000 0.748 68 V HN 0.541 nan 8.190 nan 0.000 0.474 69 Y N 0.404 120.602 120.300 -0.171 0.000 2.458 69 Y HA 0.488 5.038 4.550 -0.000 0.000 0.256 69 Y C 1.880 177.507 175.900 -0.454 0.000 1.159 69 Y CA 0.472 58.380 58.100 -0.320 0.000 1.261 69 Y CB 0.505 38.713 38.460 -0.420 0.000 1.119 69 Y HN 0.327 nan 8.280 nan 0.000 0.524 70 G N -0.038 108.656 108.800 -0.177 0.000 2.143 70 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.248 70 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.248 70 G C -0.266 174.569 174.900 -0.107 0.000 0.991 70 G CA -0.314 44.702 45.100 -0.139 0.000 0.689 70 G HN 0.445 nan 8.290 nan 0.000 0.522 71 Y N 0.623 120.966 120.300 0.072 0.000 2.336 71 Y HA 0.337 4.887 4.550 -0.000 0.000 0.331 71 Y C 1.644 177.561 175.900 0.028 0.000 1.211 71 Y CA -0.224 57.907 58.100 0.051 0.000 1.346 71 Y CB 0.802 39.300 38.460 0.063 0.000 1.271 71 Y HN 0.253 nan 8.280 nan 0.000 0.538 72 D N -1.246 119.266 120.400 0.187 0.000 2.328 72 D HA 0.059 4.699 4.640 -0.000 0.000 0.226 72 D C -0.041 176.306 176.300 0.077 0.000 1.066 72 D CA 0.313 54.372 54.000 0.097 0.000 0.861 72 D CB 0.106 40.945 40.800 0.064 0.000 0.912 72 D HN 0.364 nan 8.370 nan 0.000 0.521 73 T N -1.621 112.992 114.554 0.098 0.000 2.787 73 T HA 0.407 4.757 4.350 -0.000 0.000 0.297 73 T C 0.359 175.088 174.700 0.049 0.000 1.221 73 T CA -0.326 61.795 62.100 0.036 0.000 1.006 73 T CB 1.753 70.602 68.868 -0.031 0.000 1.328 73 T HN 0.033 nan 8.240 nan 0.000 0.509 74 T N -1.012 113.546 114.554 0.006 0.000 3.134 74 T HA 0.231 4.581 4.350 -0.000 0.000 0.260 74 T C 1.496 176.185 174.700 -0.019 0.000 1.027 74 T CA -0.077 62.044 62.100 0.036 0.000 0.913 74 T CB -0.200 68.709 68.868 0.068 0.000 1.046 74 T HN 0.225 nan 8.240 nan 0.000 0.553 75 V N 2.891 122.728 119.914 -0.127 0.000 2.407 75 V HA 0.037 4.157 4.120 -0.000 0.000 0.245 75 V C 0.327 176.387 176.094 -0.057 0.000 1.041 75 V CA 1.113 63.290 62.300 -0.204 0.000 1.040 75 V CB -0.768 30.847 31.823 -0.345 0.000 0.671 75 V HN 0.458 nan 8.190 nan 0.000 0.455 76 P HA -0.031 nan 4.420 nan 0.000 0.220 76 P C 0.987 178.066 177.300 -0.369 0.000 1.152 76 P CA 0.686 63.562 63.100 -0.372 0.000 0.812 76 P CB 0.241 31.497 31.700 -0.741 0.000 0.792 77 I N 1.724 122.117 120.570 -0.295 0.000 2.826 77 I HA -0.058 4.112 4.170 -0.000 0.000 0.295 77 I C 0.598 176.726 176.117 0.018 0.000 1.213 77 I CA 0.221 61.483 61.300 -0.064 0.000 1.436 77 I CB 0.494 38.587 38.000 0.154 0.000 1.348 77 I HN 0.082 nan 8.210 nan 0.000 0.570 78 S N 6.633 122.342 115.700 0.015 0.000 2.681 78 S HA 0.428 4.898 4.470 -0.000 0.000 0.299 78 S C 1.119 175.779 174.600 0.101 0.000 1.113 78 S CA -0.871 57.353 58.200 0.041 0.000 1.013 78 S CB 1.638 64.835 63.200 -0.004 0.000 1.076 78 S HN 0.655 nan 8.310 nan 0.000 0.534 79 I N 0.734 121.368 120.570 0.105 0.000 2.208 79 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 79 I C 1.592 177.727 176.117 0.029 0.000 1.097 79 I CA 1.487 62.859 61.300 0.120 0.000 1.363 79 I CB -0.398 37.611 38.000 0.014 0.000 1.051 79 I HN 0.682 nan 8.210 nan 0.000 0.413 80 D N 0.627 121.026 120.400 -0.002 0.000 2.264 80 D HA -0.148 4.492 4.640 -0.000 0.000 0.208 80 D C 1.737 178.051 176.300 0.023 0.000 0.966 80 D CA 0.987 54.979 54.000 -0.013 0.000 0.864 80 D CB -0.129 40.657 40.800 -0.023 0.000 0.933 80 D HN 0.499 nan 8.370 nan 0.000 0.499 81 E N -0.385 119.833 120.200 0.030 0.000 2.489 81 E HA 0.078 4.428 4.350 -0.000 0.000 0.193 81 E C 1.718 178.462 176.600 0.240 0.000 1.057 81 E CA 0.013 56.424 56.400 0.018 0.000 0.866 81 E CB 0.525 30.081 29.700 -0.241 0.000 0.916 81 E HN 0.267 nan 8.360 nan 0.000 0.500 82 L N -0.345 121.023 121.223 0.241 0.000 2.519 82 L HA 0.108 4.448 4.340 -0.000 0.000 0.194 82 L C 2.116 179.161 176.870 0.292 0.000 1.072 82 L CA 0.074 55.122 54.840 0.346 0.000 0.845 82 L CB -0.024 42.320 42.059 0.476 0.000 1.138 82 L HN 0.070 nan 8.230 nan 0.000 0.487 83 I N 1.425 122.080 120.570 0.142 0.000 2.113 83 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 83 I C -0.397 175.771 176.117 0.084 0.000 1.057 83 I CA 1.853 63.166 61.300 0.022 0.000 1.314 83 I CB -1.548 36.341 38.000 -0.185 0.000 1.022 83 I HN 0.260 nan 8.210 nan 0.000 0.408 84 P HA -0.154 nan 4.420 nan 0.000 0.218 84 P C 1.919 179.298 177.300 0.131 0.000 1.149 84 P CA 1.591 64.746 63.100 0.092 0.000 0.817 84 P CB -0.058 31.695 31.700 0.088 0.000 0.785 85 L N -0.954 120.380 121.223 0.186 0.000 2.109 85 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 85 L C 2.743 179.726 176.870 0.187 0.000 1.086 85 L CA 0.994 55.959 54.840 0.207 0.000 0.760 85 L CB -1.078 41.147 42.059 0.277 0.000 0.910 85 L HN -0.170 nan 8.230 nan 0.000 0.437 86 V N 0.143 120.177 119.914 0.201 0.000 2.287 86 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 86 V C 2.662 178.824 176.094 0.112 0.000 1.053 86 V CA 1.781 64.184 62.300 0.173 0.000 1.027 86 V CB -0.644 31.323 31.823 0.241 0.000 0.646 86 V HN 0.426 nan 8.190 nan 0.000 0.447 87 R N 0.050 120.610 120.500 0.098 0.000 2.103 87 R HA -0.157 4.183 4.340 -0.000 0.000 0.242 87 R C 2.458 178.809 176.300 0.085 0.000 1.142 87 R CA 1.612 57.752 56.100 0.068 0.000 0.960 87 R CB -0.918 29.411 30.300 0.049 0.000 0.858 87 R HN 0.613 nan 8.270 nan 0.000 0.439 88 G N 0.456 109.322 108.800 0.109 0.000 2.421 88 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 88 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 88 G C 1.485 176.494 174.900 0.183 0.000 1.171 88 G CA 0.686 45.879 45.100 0.154 0.000 0.775 88 G HN 0.137 nan 8.290 nan 0.000 0.543 89 V N 0.553 120.539 119.914 0.119 0.000 2.407 89 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 89 V C 3.045 179.173 176.094 0.058 0.000 1.055 89 V CA 1.423 63.762 62.300 0.065 0.000 1.049 89 V CB -0.314 31.538 31.823 0.050 0.000 0.662 89 V HN 0.239 nan 8.190 nan 0.000 0.455 90 V N -0.087 119.860 119.914 0.054 0.000 2.407 90 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 90 V C 2.528 178.667 176.094 0.075 0.000 1.055 90 V CA 2.065 64.380 62.300 0.025 0.000 1.049 90 V CB -0.776 31.035 31.823 -0.020 0.000 0.662 90 V HN 0.496 nan 8.190 nan 0.000 0.455 91 R N 0.014 120.593 120.500 0.131 0.000 2.148 91 R HA 0.000 4.340 4.340 -0.000 0.000 0.223 91 R C 2.337 178.799 176.300 0.270 0.000 1.088 91 R CA 1.127 57.346 56.100 0.199 0.000 0.985 91 R CB -0.513 29.912 30.300 0.209 0.000 0.880 91 R HN 0.562 nan 8.270 nan 0.000 0.451 92 G N 0.034 108.930 108.800 0.159 0.000 2.551 92 G HA2 0.046 4.006 3.960 -0.000 0.000 0.216 92 G HA3 0.046 4.006 3.960 -0.000 0.000 0.216 92 G C 0.364 175.190 174.900 -0.124 0.000 1.137 92 G CA 0.352 45.319 45.100 -0.221 0.000 0.798 92 G HN 0.301 nan 8.290 nan 0.000 0.536 93 A N 0.610 123.423 122.820 -0.011 0.000 2.938 93 A HA 0.674 4.994 4.320 -0.000 0.000 0.344 93 A C -1.598 176.024 177.584 0.063 0.000 1.142 93 A CA -1.044 51.018 52.037 0.042 0.000 0.841 93 A CB 1.202 20.238 19.000 0.059 0.000 1.083 93 A HN 0.012 nan 8.150 nan 0.000 0.479 94 P HA -0.113 nan 4.420 nan 0.000 0.222 94 P C 0.495 177.613 177.300 -0.305 0.000 1.147 94 P CA 1.494 64.497 63.100 -0.162 0.000 0.790 94 P CB 0.098 31.627 31.700 -0.285 0.000 0.780 95 H N -2.242 116.853 119.070 0.042 0.000 2.648 95 H HA 0.437 4.993 4.556 -0.000 0.000 0.265 95 H C 0.854 176.203 175.328 0.036 0.000 0.961 95 H CA -0.072 55.994 56.048 0.030 0.000 1.185 95 H CB -0.088 29.692 29.762 0.030 0.000 1.449 95 H HN 0.037 nan 8.280 nan 0.000 0.523 96 A N 1.055 123.969 122.820 0.156 0.000 2.286 96 A HA 0.427 4.747 4.320 -0.000 0.000 0.286 96 A C -0.434 177.226 177.584 0.125 0.000 1.097 96 A CA -0.599 51.519 52.037 0.135 0.000 0.821 96 A CB 0.266 19.352 19.000 0.142 0.000 1.076 96 A HN 0.279 nan 8.150 nan 0.000 0.490 97 L N 2.583 123.865 121.223 0.098 0.000 2.268 97 L HA 0.480 4.820 4.340 -0.000 0.000 0.289 97 L C -0.656 176.367 176.870 0.255 0.000 1.064 97 L CA 0.067 54.981 54.840 0.124 0.000 0.824 97 L CB 0.635 42.661 42.059 -0.054 0.000 1.202 97 L HN 0.330 nan 8.230 nan 0.000 0.433 98 V N 6.339 126.514 119.914 0.435 0.000 2.408 98 V HA 0.313 4.433 4.120 -0.000 0.000 0.267 98 V C 0.058 176.196 176.094 0.073 0.000 1.047 98 V CA -0.492 61.879 62.300 0.119 0.000 0.937 98 V CB 1.231 33.007 31.823 -0.079 0.000 0.999 98 V HN 0.522 nan 8.190 nan 0.000 0.472 99 V N 4.700 124.671 119.914 0.095 0.000 2.398 99 V HA 0.729 4.849 4.120 -0.000 0.000 0.286 99 V C 0.471 176.584 176.094 0.031 0.000 1.026 99 V CA -0.534 61.821 62.300 0.092 0.000 0.868 99 V CB 1.525 33.437 31.823 0.148 0.000 0.982 99 V HN 0.947 nan 8.190 nan 0.000 0.443 100 A N 3.206 126.007 122.820 -0.031 0.000 2.305 100 A HA 0.643 4.963 4.320 -0.000 0.000 0.322 100 A C -0.450 176.950 177.584 -0.306 0.000 1.187 100 A CA -0.448 51.497 52.037 -0.154 0.000 0.825 100 A CB 0.823 19.712 19.000 -0.185 0.000 1.164 100 A HN 0.766 nan 8.150 nan 0.000 0.498 101 D N 1.454 121.687 120.400 -0.279 0.000 2.210 101 D HA 0.433 5.073 4.640 -0.000 0.000 0.249 101 D C -0.480 175.592 176.300 -0.380 0.000 1.062 101 D CA -0.014 53.859 54.000 -0.211 0.000 0.891 101 D CB 0.825 41.623 40.800 -0.004 0.000 1.186 101 D HN 0.408 nan 8.370 nan 0.000 0.432 102 L N 4.803 125.890 121.223 -0.228 0.000 2.265 102 L HA 0.351 4.691 4.340 -0.000 0.000 0.288 102 L C -1.931 175.065 176.870 0.210 0.000 1.058 102 L CA -1.784 53.015 54.840 -0.069 0.000 0.809 102 L CB 1.262 43.293 42.059 -0.048 0.000 1.179 102 L HN 0.234 nan 8.230 nan 0.000 0.429 103 P HA -0.048 nan 4.420 nan 0.000 0.270 103 P C -0.452 177.006 177.300 0.263 0.000 1.223 103 P CA -0.388 62.873 63.100 0.269 0.000 0.785 103 P CB 0.357 32.205 31.700 0.246 0.000 0.923 104 F N 1.837 121.840 119.950 0.087 0.000 2.608 104 F HA 0.292 4.819 4.527 -0.000 0.000 0.380 104 F C 1.480 177.222 175.800 -0.097 0.000 1.083 104 F CA 1.763 59.746 58.000 -0.028 0.000 1.266 104 F CB -0.495 38.484 39.000 -0.036 0.000 1.076 104 F HN 0.671 nan 8.300 nan 0.000 0.574 105 G N 2.978 111.076 108.800 -1.171 0.000 2.217 105 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.246 105 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.246 105 G C 1.052 175.658 174.900 -0.490 0.000 0.990 105 G CA 0.660 45.166 45.100 -0.991 0.000 0.627 105 G HN 1.380 nan 8.290 nan 0.000 0.522 106 S N -0.280 115.248 115.700 -0.286 0.000 2.562 106 S HA 0.324 4.794 4.470 -0.000 0.000 0.221 106 S C 1.526 176.163 174.600 0.062 0.000 0.975 106 S CA 1.494 59.675 58.200 -0.032 0.000 0.918 106 S CB -0.365 62.933 63.200 0.163 0.000 0.772 106 S HN 1.560 nan 8.310 nan 0.000 0.531 107 Y N -1.197 119.070 120.300 -0.055 0.000 2.648 107 Y HA 0.603 5.153 4.550 -0.000 0.000 0.270 107 Y C 1.153 177.028 175.900 -0.041 0.000 1.043 107 Y CA -0.567 57.516 58.100 -0.028 0.000 1.238 107 Y CB -0.126 38.332 38.460 -0.003 0.000 1.385 107 Y HN 0.045 nan 8.280 nan 0.000 0.569 108 E N 1.940 121.863 120.200 -0.462 0.000 2.274 108 E HA 0.002 4.352 4.350 -0.000 0.000 0.194 108 E C 2.206 178.732 176.600 -0.123 0.000 0.996 108 E CA 1.253 57.483 56.400 -0.283 0.000 0.840 108 E CB -0.119 29.345 29.700 -0.393 0.000 0.772 108 E HN 0.590 nan 8.360 nan 0.000 0.491 109 A N 0.371 123.121 122.820 -0.117 0.000 2.019 109 A HA 0.282 4.602 4.320 -0.000 0.000 0.219 109 A C 1.259 178.831 177.584 -0.020 0.000 1.164 109 A CA 1.364 53.362 52.037 -0.066 0.000 0.644 109 A CB -0.250 18.711 19.000 -0.066 0.000 0.805 109 A HN 0.316 nan 8.150 nan 0.000 0.449 110 G N -3.357 105.448 108.800 0.009 0.000 2.369 110 G HA2 0.248 4.208 3.960 -0.000 0.000 0.293 110 G HA3 0.248 4.208 3.960 -0.000 0.000 0.293 110 G C -2.547 172.382 174.900 0.049 0.000 1.301 110 G CA -0.148 44.969 45.100 0.029 0.000 0.913 110 G HN -0.127 nan 8.290 nan 0.000 0.540 111 P HA -0.035 nan 4.420 nan 0.000 0.215 111 P C 2.115 179.442 177.300 0.045 0.000 1.157 111 P CA 2.899 66.026 63.100 0.046 0.000 0.868 111 P CB -0.120 31.600 31.700 0.034 0.000 0.788 112 T N -0.240 114.334 114.554 0.032 0.000 2.635 112 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 112 T C 1.939 176.661 174.700 0.035 0.000 1.040 112 T CA 1.887 64.004 62.100 0.028 0.000 1.156 112 T CB -1.274 67.605 68.868 0.018 0.000 0.863 112 T HN 0.073 nan 8.240 nan 0.000 0.430 113 A N 1.859 124.699 122.820 0.034 0.000 1.845 113 A HA 0.143 4.463 4.320 -0.000 0.000 0.215 113 A C 2.774 180.404 177.584 0.076 0.000 1.195 113 A CA 2.129 54.190 52.037 0.039 0.000 0.616 113 A CB -1.425 17.585 19.000 0.017 0.000 0.832 113 A HN 0.557 nan 8.150 nan 0.000 0.443 114 A N -0.673 122.209 122.820 0.104 0.000 1.917 114 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 114 A C 2.173 179.822 177.584 0.109 0.000 1.182 114 A CA 1.971 54.094 52.037 0.144 0.000 0.633 114 A CB -0.701 18.388 19.000 0.148 0.000 0.819 114 A HN 0.740 nan 8.150 nan 0.000 0.448 115 L N -0.406 120.864 121.223 0.079 0.000 2.046 115 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 115 L C 2.715 179.630 176.870 0.074 0.000 1.077 115 L CA 2.220 57.101 54.840 0.068 0.000 0.747 115 L CB -0.833 41.256 42.059 0.049 0.000 0.896 115 L HN 0.355 nan 8.230 nan 0.000 0.432 116 A N -0.506 122.353 122.820 0.065 0.000 1.877 116 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 116 A C 2.459 180.090 177.584 0.078 0.000 1.186 116 A CA 1.981 54.050 52.037 0.055 0.000 0.620 116 A CB -1.248 17.774 19.000 0.037 0.000 0.822 116 A HN 0.575 nan 8.150 nan 0.000 0.443 117 A N -0.103 122.787 122.820 0.117 0.000 1.865 117 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 117 A C 2.552 180.323 177.584 0.312 0.000 1.191 117 A CA 2.404 54.556 52.037 0.192 0.000 0.623 117 A CB -1.177 17.974 19.000 0.252 0.000 0.826 117 A HN 1.135 nan 8.150 nan 0.000 0.444 118 A N -1.041 121.937 122.820 0.262 0.000 1.902 118 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 118 A C 2.282 180.001 177.584 0.224 0.000 1.181 118 A CA 2.353 54.550 52.037 0.266 0.000 0.623 118 A CB -1.391 17.690 19.000 0.135 0.000 0.818 118 A HN 0.455 nan 8.150 nan 0.000 0.443 119 T N -0.329 114.306 114.554 0.136 0.000 2.803 119 T HA -0.155 4.194 4.350 -0.000 0.000 0.269 119 T C 2.005 176.744 174.700 0.065 0.000 1.052 119 T CA 1.548 63.700 62.100 0.087 0.000 1.136 119 T CB -0.241 68.660 68.868 0.055 0.000 0.864 119 T HN 0.513 nan 8.240 nan 0.000 0.467 120 R N -0.075 120.448 120.500 0.038 0.000 2.075 120 R HA 0.025 4.365 4.340 -0.000 0.000 0.232 120 R C 2.180 178.419 176.300 -0.101 0.000 1.126 120 R CA 1.250 57.305 56.100 -0.076 0.000 0.963 120 R CB -0.493 29.694 30.300 -0.189 0.000 0.858 120 R HN 0.387 nan 8.270 nan 0.000 0.435 121 F N 0.833 120.803 119.950 0.033 0.000 2.269 121 F HA -0.156 4.371 4.527 -0.000 0.000 0.301 121 F C 2.138 177.947 175.800 0.015 0.000 1.082 121 F CA 1.015 59.034 58.000 0.032 0.000 1.360 121 F CB -0.037 38.989 39.000 0.043 0.000 1.041 121 F HN -0.024 nan 8.300 nan 0.000 0.512 122 L N -0.573 120.756 121.223 0.176 0.000 2.121 122 L HA -0.091 4.249 4.340 -0.000 0.000 0.200 122 L C 2.285 179.188 176.870 0.056 0.000 1.077 122 L CA 1.088 55.989 54.840 0.102 0.000 0.766 122 L CB -0.704 41.409 42.059 0.091 0.000 0.931 122 L HN -0.028 nan 8.230 nan 0.000 0.452 123 K N -0.273 120.151 120.400 0.040 0.000 2.097 123 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 123 K C 1.635 178.238 176.600 0.004 0.000 1.049 123 K CA 1.535 57.833 56.287 0.019 0.000 0.933 123 K CB -0.030 32.477 32.500 0.011 0.000 0.717 123 K HN 0.233 nan 8.250 nan 0.000 0.442 124 D N -0.338 120.055 120.400 -0.012 0.000 2.468 124 D HA -0.015 4.625 4.640 -0.000 0.000 0.243 124 D C 1.970 178.261 176.300 -0.015 0.000 0.994 124 D CA 1.081 55.063 54.000 -0.029 0.000 0.932 124 D CB -0.266 40.491 40.800 -0.073 0.000 1.078 124 D HN 0.119 nan 8.370 nan 0.000 0.473 125 G N -0.593 108.202 108.800 -0.009 0.000 2.448 125 G HA2 0.010 3.970 3.960 -0.000 0.000 0.219 125 G HA3 0.010 3.970 3.960 -0.000 0.000 0.219 125 G C 1.258 176.181 174.900 0.039 0.000 1.127 125 G CA 1.130 46.257 45.100 0.045 0.000 0.766 125 G HN 0.701 nan 8.290 nan 0.000 0.552 126 G N -1.074 107.740 108.800 0.023 0.000 2.159 126 G HA2 0.098 4.058 3.960 -0.000 0.000 0.256 126 G HA3 0.098 4.058 3.960 -0.000 0.000 0.256 126 G C 0.602 175.439 174.900 -0.105 0.000 0.977 126 G CA 0.641 45.733 45.100 -0.014 0.000 0.652 126 G HN 1.442 nan 8.290 nan 0.000 0.531 127 A N -0.435 122.349 122.820 -0.059 0.000 2.429 127 A HA 0.562 4.882 4.320 -0.000 0.000 0.242 127 A C 1.196 178.678 177.584 -0.170 0.000 1.088 127 A CA 0.901 52.844 52.037 -0.156 0.000 0.784 127 A CB 0.158 19.177 19.000 0.033 0.000 1.038 127 A HN 0.486 nan 8.150 nan 0.000 0.501 128 H N -0.134 118.957 119.070 0.035 0.000 2.604 128 H HA 0.467 5.023 4.556 -0.000 0.000 0.273 128 H C 0.654 175.977 175.328 -0.007 0.000 0.971 128 H CA 1.107 57.149 56.048 -0.010 0.000 1.249 128 H CB 0.174 29.902 29.762 -0.056 0.000 1.449 128 H HN 0.831 nan 8.280 nan 0.000 0.512 129 A N 0.797 123.694 122.820 0.128 0.000 2.602 129 A HA 0.581 4.901 4.320 -0.000 0.000 0.290 129 A C -0.882 176.767 177.584 0.109 0.000 1.114 129 A CA -0.249 51.877 52.037 0.149 0.000 0.683 129 A CB 1.314 20.462 19.000 0.247 0.000 1.281 129 A HN 0.043 nan 8.150 nan 0.000 0.416 130 V N -1.741 118.230 119.914 0.095 0.000 3.001 130 V HA 0.818 4.938 4.120 -0.000 0.000 0.314 130 V C -0.537 175.535 176.094 -0.036 0.000 1.099 130 V CA -0.894 61.387 62.300 -0.032 0.000 0.989 130 V CB 1.863 33.634 31.823 -0.088 0.000 1.040 130 V HN 0.966 nan 8.190 nan 0.000 0.434 131 K N 2.246 122.584 120.400 -0.103 0.000 2.307 131 K HA 0.661 4.980 4.320 -0.000 0.000 0.263 131 K C -1.820 174.676 176.600 -0.173 0.000 0.973 131 K CA -0.785 55.446 56.287 -0.094 0.000 0.846 131 K CB 1.690 34.171 32.500 -0.032 0.000 1.100 131 K HN 0.740 nan 8.250 nan 0.000 0.438 132 L N 4.139 125.231 121.223 -0.218 0.000 2.298 132 L HA 0.312 4.652 4.340 -0.000 0.000 0.284 132 L C -0.508 176.200 176.870 -0.271 0.000 1.013 132 L CA -0.146 54.429 54.840 -0.441 0.000 0.824 132 L CB 1.429 43.235 42.059 -0.422 0.000 1.221 132 L HN 0.635 nan 8.230 nan 0.000 0.418 133 E N 3.503 123.562 120.200 -0.235 0.000 2.259 133 E HA 0.613 4.963 4.350 -0.000 0.000 0.281 133 E C -0.311 176.307 176.600 0.031 0.000 1.027 133 E CA 0.048 56.410 56.400 -0.063 0.000 0.838 133 E CB 0.778 30.428 29.700 -0.084 0.000 1.066 133 E HN 0.867 nan 8.360 nan 0.000 0.401 134 G N 1.773 110.575 108.800 0.003 0.000 2.350 134 G HA2 0.333 4.293 3.960 -0.000 0.000 0.304 134 G HA3 0.333 4.293 3.960 -0.000 0.000 0.304 134 G C -0.448 174.467 174.900 0.026 0.000 1.421 134 G CA -0.452 44.676 45.100 0.047 0.000 0.934 134 G HN 0.708 nan 8.290 nan 0.000 0.632 135 G N -1.163 107.654 108.800 0.028 0.000 3.019 135 G HA2 0.560 4.520 3.960 -0.000 0.000 0.152 135 G HA3 0.560 4.520 3.960 -0.000 0.000 0.152 135 G C 0.832 175.746 174.900 0.023 0.000 1.320 135 G CA 0.680 45.793 45.100 0.022 0.000 1.013 135 G HN 0.705 nan 8.290 nan 0.000 0.593 136 E N 0.319 120.530 120.200 0.019 0.000 2.086 136 E HA -0.277 4.073 4.350 -0.000 0.000 0.200 136 E C 2.456 179.069 176.600 0.023 0.000 1.012 136 E CA 1.558 57.968 56.400 0.018 0.000 0.812 136 E CB -0.238 29.471 29.700 0.014 0.000 0.743 136 E HN 0.529 nan 8.360 nan 0.000 0.453 137 R N 0.686 121.201 120.500 0.025 0.000 2.276 137 R HA -0.131 4.209 4.340 -0.000 0.000 0.243 137 R C 1.547 177.875 176.300 0.047 0.000 1.161 137 R CA 1.411 57.530 56.100 0.031 0.000 1.007 137 R CB -0.284 30.034 30.300 0.030 0.000 0.867 137 R HN 0.067 nan 8.270 nan 0.000 0.472 138 V N 0.369 120.315 119.914 0.053 0.000 3.578 138 V HA 0.232 4.352 4.120 -0.000 0.000 0.290 138 V C 2.156 178.273 176.094 0.039 0.000 1.376 138 V CA 0.484 62.825 62.300 0.069 0.000 1.083 138 V CB 0.665 32.541 31.823 0.088 0.000 0.911 138 V HN 0.444 nan 8.190 nan 0.000 0.433 139 A N 0.558 123.395 122.820 0.028 0.000 1.908 139 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 139 A C 2.170 179.767 177.584 0.021 0.000 1.181 139 A CA 2.239 54.287 52.037 0.019 0.000 0.627 139 A CB -0.343 18.667 19.000 0.017 0.000 0.818 139 A HN 0.577 nan 8.150 nan 0.000 0.445 140 E N -0.706 119.509 120.200 0.026 0.000 2.085 140 E HA -0.305 4.045 4.350 -0.000 0.000 0.194 140 E C 2.197 178.816 176.600 0.030 0.000 0.994 140 E CA 1.732 58.147 56.400 0.026 0.000 0.801 140 E CB -0.096 29.620 29.700 0.027 0.000 0.743 140 E HN 0.719 nan 8.360 nan 0.000 0.453 141 Q N 0.328 120.152 119.800 0.040 0.000 2.050 141 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 141 Q C 2.208 178.222 176.000 0.023 0.000 0.980 141 Q CA 1.524 57.353 55.803 0.044 0.000 0.840 141 Q CB -0.133 28.651 28.738 0.076 0.000 0.898 141 Q HN 0.387 nan 8.270 nan 0.000 0.424 142 I N 0.304 120.879 120.570 0.008 0.000 2.208 142 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 142 I C 2.218 178.343 176.117 0.013 0.000 1.097 142 I CA 1.016 62.314 61.300 -0.003 0.000 1.363 142 I CB -0.510 37.481 38.000 -0.014 0.000 1.051 142 I HN 0.211 nan 8.210 nan 0.000 0.413 143 A N -0.114 122.716 122.820 0.017 0.000 1.877 143 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 143 A C 2.559 180.157 177.584 0.023 0.000 1.186 143 A CA 1.926 53.975 52.037 0.020 0.000 0.620 143 A CB -1.367 17.645 19.000 0.019 0.000 0.822 143 A HN 0.589 nan 8.150 nan 0.000 0.443 144 C N -0.315 119.000 119.300 0.024 0.000 2.413 144 C HA -0.098 4.362 4.460 -0.000 0.000 0.277 144 C C 2.696 177.704 174.990 0.030 0.000 1.228 144 C CA 1.269 60.303 59.018 0.026 0.000 1.731 144 C CB -1.560 26.197 27.740 0.029 0.000 2.042 144 C HN 0.592 nan 8.230 nan 0.000 0.468 145 L N -0.143 121.099 121.223 0.032 0.000 1.989 145 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 145 L C 2.736 179.630 176.870 0.041 0.000 1.071 145 L CA 2.257 57.120 54.840 0.038 0.000 0.749 145 L CB -1.665 40.416 42.059 0.036 0.000 0.890 145 L HN 0.338 nan 8.230 nan 0.000 0.431 146 T N 0.187 114.765 114.554 0.041 0.000 2.699 146 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 146 T C 1.917 176.638 174.700 0.035 0.000 1.036 146 T CA 1.596 63.724 62.100 0.047 0.000 1.147 146 T CB -0.227 68.669 68.868 0.046 0.000 0.862 146 T HN 0.478 nan 8.240 nan 0.000 0.446 147 A N 0.854 123.691 122.820 0.028 0.000 2.067 147 A HA 0.319 4.639 4.320 -0.000 0.000 0.219 147 A C 2.428 180.024 177.584 0.020 0.000 1.158 147 A CA 1.442 53.492 52.037 0.021 0.000 0.661 147 A CB -0.644 18.367 19.000 0.019 0.000 0.801 147 A HN 0.499 nan 8.150 nan 0.000 0.452 148 A N -1.771 121.063 122.820 0.024 0.000 2.167 148 A HA 0.398 4.718 4.320 -0.000 0.000 0.214 148 A C 1.735 179.332 177.584 0.022 0.000 1.151 148 A CA 1.284 53.335 52.037 0.023 0.000 0.735 148 A CB -0.699 18.319 19.000 0.029 0.000 0.802 148 A HN 1.808 nan 8.150 nan 0.000 0.467 149 G N -1.216 107.598 108.800 0.023 0.000 2.134 149 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.209 149 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.209 149 G C -0.034 174.882 174.900 0.027 0.000 0.993 149 G CA 0.033 45.144 45.100 0.018 0.000 0.669 149 G HN 0.419 nan 8.290 nan 0.000 0.519 150 I N 1.678 122.274 120.570 0.043 0.000 2.312 150 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 150 I C -2.155 174.016 176.117 0.090 0.000 1.008 150 I CA -2.332 59.005 61.300 0.061 0.000 1.226 150 I CB 1.698 39.738 38.000 0.066 0.000 1.371 150 I HN -0.164 nan 8.210 nan 0.000 0.468 151 P HA 0.065 nan 4.420 nan 0.000 0.267 151 P C -0.811 176.704 177.300 0.358 0.000 1.209 151 P CA 0.064 63.292 63.100 0.214 0.000 0.763 151 P CB 0.628 32.323 31.700 -0.008 0.000 0.816 152 V N 5.288 125.422 119.914 0.367 0.000 2.448 152 V HA 0.404 4.524 4.120 -0.000 0.000 0.295 152 V C 0.068 176.023 176.094 -0.233 0.000 1.025 152 V CA -0.581 61.785 62.300 0.109 0.000 0.859 152 V CB 1.722 33.554 31.823 0.014 0.000 0.988 152 V HN 0.553 nan 8.190 nan 0.000 0.431 153 M N 4.841 124.254 119.600 -0.312 0.000 2.088 153 M HA 0.710 5.190 4.480 -0.000 0.000 0.346 153 M C 0.200 176.342 176.300 -0.263 0.000 1.111 153 M CA -0.297 54.662 55.300 -0.569 0.000 1.017 153 M CB 1.024 33.405 32.600 -0.364 0.000 1.568 153 M HN 0.815 nan 8.290 nan 0.000 0.445 154 A N 3.962 126.643 122.820 -0.233 0.000 2.296 154 A HA 0.341 4.661 4.320 -0.000 0.000 0.264 154 A C -0.971 176.606 177.584 -0.011 0.000 1.097 154 A CA -0.181 51.796 52.037 -0.100 0.000 0.811 154 A CB 0.318 19.271 19.000 -0.078 0.000 1.072 154 A HN 0.979 nan 8.150 nan 0.000 0.495 155 H N -0.415 118.606 119.070 -0.082 0.000 3.277 155 H HA 0.520 5.076 4.556 -0.000 0.000 0.329 155 H C -1.100 174.213 175.328 -0.025 0.000 1.034 155 H CA -0.729 55.288 56.048 -0.052 0.000 1.530 155 H CB 0.698 30.433 29.762 -0.044 0.000 1.837 155 H HN 0.745 nan 8.280 nan 0.000 0.493 156 I N 1.909 122.618 120.570 0.232 0.000 2.846 156 I HA 0.915 5.085 4.170 -0.000 0.000 0.307 156 I C -0.340 175.861 176.117 0.141 0.000 1.053 156 I CA -0.878 60.493 61.300 0.118 0.000 1.050 156 I CB 2.336 40.380 38.000 0.072 0.000 1.239 156 I HN 0.552 nan 8.210 nan 0.000 0.439 157 G N 2.089 110.939 108.800 0.083 0.000 3.022 157 G HA2 0.652 4.612 3.960 -0.000 0.000 0.284 157 G HA3 0.652 4.612 3.960 -0.000 0.000 0.284 157 G C -2.203 172.785 174.900 0.147 0.000 1.375 157 G CA -0.621 44.539 45.100 0.100 0.000 0.902 157 G HN 0.601 nan 8.290 nan 0.000 0.538 158 F N 1.787 121.728 119.950 -0.014 0.000 2.499 158 F HA 0.600 5.127 4.527 -0.000 0.000 0.333 158 F C 0.042 175.834 175.800 -0.014 0.000 1.138 158 F CA -0.797 57.195 58.000 -0.013 0.000 0.945 158 F CB 2.202 41.193 39.000 -0.015 0.000 1.181 158 F HN 0.467 nan 8.300 nan 0.000 0.435 159 T N 4.718 118.939 114.554 -0.554 0.000 2.991 159 T HA 0.557 4.907 4.350 -0.000 0.000 0.347 159 T C -2.305 172.071 174.700 -0.540 0.000 1.122 159 T CA -1.698 60.164 62.100 -0.397 0.000 1.062 159 T CB 0.563 69.308 68.868 -0.205 0.000 1.043 159 T HN 0.325 nan 8.240 nan 0.000 0.491 176 D N 1.363 121.779 120.400 0.028 0.000 2.221 176 D HA -0.075 4.565 4.640 -0.000 0.000 0.204 176 D C 2.632 178.930 176.300 -0.003 0.000 0.982 176 D CA 1.388 55.394 54.000 0.011 0.000 0.857 176 D CB -0.177 40.615 40.800 -0.013 0.000 0.934 176 D HN 0.384 nan 8.370 nan 0.000 0.475 177 A N 1.675 124.457 122.820 -0.063 0.000 1.873 177 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 177 A C 2.438 180.051 177.584 0.048 0.000 1.193 177 A CA 2.506 54.404 52.037 -0.232 0.000 0.629 177 A CB -0.821 17.708 19.000 -0.785 0.000 0.826 177 A HN 0.270 nan 8.150 nan 0.000 0.447 178 A N -0.448 122.613 122.820 0.402 0.000 1.978 178 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 178 A C 1.881 179.575 177.584 0.183 0.000 1.170 178 A CA 1.764 54.059 52.037 0.429 0.000 0.636 178 A CB -0.530 18.638 19.000 0.280 0.000 0.810 178 A HN 0.704 nan 8.150 nan 0.000 0.448 179 E N -1.064 119.203 120.200 0.112 0.000 2.028 179 E HA -0.244 4.106 4.350 -0.000 0.000 0.191 179 E C 2.254 178.885 176.600 0.052 0.000 0.988 179 E CA 1.336 57.774 56.400 0.063 0.000 0.799 179 E CB -0.189 29.535 29.700 0.039 0.000 0.755 179 E HN 0.644 nan 8.360 nan 0.000 0.447 180 Q N 0.768 120.589 119.800 0.035 0.000 2.061 180 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 180 Q C 2.088 178.112 176.000 0.040 0.000 0.984 180 Q CA 2.227 58.040 55.803 0.017 0.000 0.846 180 Q CB -0.569 28.156 28.738 -0.021 0.000 0.902 180 Q HN 0.166 nan 8.270 nan 0.000 0.421 181 T N 0.777 115.380 114.554 0.082 0.000 2.665 181 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 181 T C 1.764 176.510 174.700 0.076 0.000 1.035 181 T CA 1.629 63.796 62.100 0.113 0.000 1.151 181 T CB -0.326 68.682 68.868 0.233 0.000 0.862 181 T HN 0.282 nan 8.240 nan 0.000 0.438 182 I N 1.152 121.765 120.570 0.072 0.000 2.179 182 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 182 I C 2.943 179.082 176.117 0.035 0.000 1.088 182 I CA 1.173 62.501 61.300 0.047 0.000 1.357 182 I CB -0.519 37.507 38.000 0.044 0.000 1.051 182 I HN 0.206 nan 8.210 nan 0.000 0.409 183 A N 0.565 123.405 122.820 0.033 0.000 1.908 183 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 183 A C 1.953 179.550 177.584 0.022 0.000 1.181 183 A CA 2.195 54.246 52.037 0.024 0.000 0.627 183 A CB -0.634 18.378 19.000 0.019 0.000 0.818 183 A HN 0.385 nan 8.150 nan 0.000 0.445 184 D N 0.086 120.502 120.400 0.026 0.000 2.097 184 D HA -0.062 4.578 4.640 -0.000 0.000 0.195 184 D C 2.300 178.613 176.300 0.022 0.000 0.989 184 D CA 1.565 55.579 54.000 0.024 0.000 0.827 184 D CB -0.612 40.205 40.800 0.028 0.000 0.966 184 D HN 0.421 nan 8.370 nan 0.000 0.456 185 A N 0.997 123.833 122.820 0.027 0.000 1.917 185 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 185 A C 2.406 180.000 177.584 0.016 0.000 1.182 185 A CA 1.183 53.232 52.037 0.020 0.000 0.633 185 A CB -0.783 18.231 19.000 0.023 0.000 0.819 185 A HN 0.203 nan 8.150 nan 0.000 0.448 186 I N -0.533 120.048 120.570 0.018 0.000 2.133 186 I HA -0.243 3.926 4.170 -0.000 0.000 0.238 186 I C 3.036 179.161 176.117 0.014 0.000 1.074 186 I CA 1.048 62.358 61.300 0.016 0.000 1.342 186 I CB -0.541 37.469 38.000 0.017 0.000 1.053 186 I HN 0.351 nan 8.210 nan 0.000 0.404 187 A N 0.453 123.282 122.820 0.014 0.000 1.892 187 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 187 A C 2.504 180.094 177.584 0.009 0.000 1.188 187 A CA 2.016 54.061 52.037 0.013 0.000 0.631 187 A CB -1.169 17.839 19.000 0.014 0.000 0.822 187 A HN 0.254 nan 8.150 nan 0.000 0.447 188 V N -0.394 119.523 119.914 0.006 0.000 2.332 188 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 188 V C 3.020 179.110 176.094 -0.007 0.000 1.055 188 V CA 2.216 64.514 62.300 -0.003 0.000 1.038 188 V CB -0.908 30.911 31.823 -0.007 0.000 0.651 188 V HN 0.650 nan 8.190 nan 0.000 0.450 189 A N -0.997 121.823 122.820 -0.001 0.000 1.898 189 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 189 A C 2.134 179.725 177.584 0.012 0.000 1.181 189 A CA 1.453 53.492 52.037 0.004 0.000 0.620 189 A CB -0.418 18.589 19.000 0.012 0.000 0.819 189 A HN 0.549 nan 8.150 nan 0.000 0.442 190 E N 0.151 120.359 120.200 0.013 0.000 2.085 190 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 190 E C 2.253 178.862 176.600 0.015 0.000 0.994 190 E CA 1.261 57.670 56.400 0.015 0.000 0.801 190 E CB -0.567 29.141 29.700 0.014 0.000 0.743 190 E HN 0.588 nan 8.360 nan 0.000 0.453 191 A N -0.061 122.766 122.820 0.012 0.000 2.070 191 A HA 0.014 4.334 4.320 -0.000 0.000 0.220 191 A C 1.900 179.494 177.584 0.017 0.000 1.159 191 A CA 1.964 54.009 52.037 0.013 0.000 0.656 191 A CB -0.213 18.791 19.000 0.008 0.000 0.800 191 A HN 0.386 nan 8.150 nan 0.000 0.453 192 G N -3.022 105.790 108.800 0.019 0.000 2.260 192 G HA2 0.244 4.204 3.960 -0.000 0.000 0.179 192 G HA3 0.244 4.204 3.960 -0.000 0.000 0.179 192 G C 0.401 175.327 174.900 0.044 0.000 1.002 192 G CA 0.084 45.205 45.100 0.035 0.000 0.677 192 G HN 1.522 nan 8.290 nan 0.000 0.486 193 A N 0.694 123.516 122.820 0.002 0.000 2.584 193 A HA 0.449 4.769 4.320 -0.000 0.000 0.239 193 A C 1.046 178.613 177.584 -0.028 0.000 1.043 193 A CA 1.053 53.052 52.037 -0.062 0.000 0.756 193 A CB -0.346 18.579 19.000 -0.124 0.000 0.963 193 A HN 1.532 nan 8.150 nan 0.000 0.511 194 F N 1.162 121.122 119.950 0.016 0.000 2.780 194 F HA 0.535 5.062 4.527 0.000 0.000 0.299 194 F C 0.628 176.453 175.800 0.042 0.000 1.146 194 F CA -0.022 57.987 58.000 0.015 0.000 1.428 194 F CB -0.318 38.678 39.000 -0.008 0.000 1.115 194 F HN 0.768 nan 8.300 nan 0.000 0.583 195 A N -0.283 122.262 122.820 -0.459 0.000 2.544 195 A HA 0.674 4.994 4.320 -0.000 0.000 0.291 195 A C -1.781 175.647 177.584 -0.260 0.000 1.055 195 A CA -0.246 51.652 52.037 -0.232 0.000 0.651 195 A CB 1.004 19.937 19.000 -0.112 0.000 1.296 195 A HN 0.466 nan 8.150 nan 0.000 0.431 196 V N 0.423 120.270 119.914 -0.112 0.000 2.808 196 V HA 0.658 4.778 4.120 -0.000 0.000 0.308 196 V C -1.289 174.753 176.094 -0.086 0.000 1.099 196 V CA -0.489 61.751 62.300 -0.100 0.000 0.920 196 V CB 1.968 33.759 31.823 -0.054 0.000 1.014 196 V HN 1.137 nan 8.190 nan 0.000 0.425 197 V N 7.699 127.543 119.914 -0.115 0.000 2.407 197 V HA 0.491 4.611 4.120 -0.000 0.000 0.278 197 V C 0.197 176.230 176.094 -0.102 0.000 1.037 197 V CA -0.266 61.921 62.300 -0.188 0.000 0.900 197 V CB 1.524 33.080 31.823 -0.445 0.000 0.983 197 V HN 0.863 nan 8.190 nan 0.000 0.459 198 M N 5.168 124.710 119.600 -0.096 0.000 2.044 198 M HA 0.456 4.936 4.480 -0.000 0.000 0.333 198 M C -0.305 175.960 176.300 -0.059 0.000 1.004 198 M CA -0.084 55.196 55.300 -0.034 0.000 0.954 198 M CB 1.324 33.899 32.600 -0.042 0.000 1.468 198 M HN 0.664 nan 8.290 nan 0.000 0.414 199 E N 5.253 125.458 120.200 0.008 0.000 2.158 199 E HA 0.365 4.715 4.350 -0.000 0.000 0.271 199 E C -0.175 176.399 176.600 -0.043 0.000 0.911 199 E CA -0.459 55.917 56.400 -0.040 0.000 0.767 199 E CB 0.855 30.614 29.700 0.097 0.000 1.120 199 E HN 0.708 nan 8.360 nan 0.000 0.405 200 M N 2.081 121.595 119.600 -0.144 0.000 2.297 200 M HA -0.140 4.340 4.480 -0.000 0.000 0.200 200 M C -1.378 174.922 176.300 0.000 0.000 0.414 200 M CA 0.502 55.746 55.300 -0.092 0.000 0.449 200 M CB -2.477 30.093 32.600 -0.050 0.000 1.436 200 M HN 0.241 nan 8.290 nan 0.000 0.912 201 V N 0.727 120.611 119.914 -0.050 0.000 2.417 201 V HA 0.426 4.546 4.120 -0.000 0.000 0.291 201 V C -1.768 174.212 176.094 -0.189 0.000 1.024 201 V CA -1.527 60.719 62.300 -0.090 0.000 0.861 201 V CB 2.145 33.939 31.823 -0.047 0.000 0.985 201 V HN 0.173 nan 8.190 nan 0.000 0.436 202 P HA -0.012 nan 4.420 nan 0.000 0.256 202 P C 0.826 178.009 177.300 -0.194 0.000 1.173 202 P CA 0.472 63.386 63.100 -0.310 0.000 0.768 202 P CB 0.611 32.011 31.700 -0.501 0.000 0.758 203 A N 5.128 127.873 122.820 -0.126 0.000 1.940 203 A HA -0.300 4.020 4.320 -0.000 0.000 0.221 203 A C 2.055 179.587 177.584 -0.085 0.000 1.190 203 A CA 1.739 53.722 52.037 -0.088 0.000 0.647 203 A CB -0.754 18.209 19.000 -0.062 0.000 0.821 203 A HN 0.473 nan 8.150 nan 0.000 0.457 204 E N -0.726 119.418 120.200 -0.094 0.000 2.023 204 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 204 E C 2.038 178.591 176.600 -0.078 0.000 1.003 204 E CA 1.358 57.712 56.400 -0.077 0.000 0.809 204 E CB -0.774 28.880 29.700 -0.076 0.000 0.755 204 E HN 0.529 nan 8.360 nan 0.000 0.449 205 L N 1.059 122.214 121.223 -0.113 0.000 2.042 205 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 205 L C 2.198 179.026 176.870 -0.069 0.000 1.076 205 L CA 2.179 56.961 54.840 -0.097 0.000 0.749 205 L CB -0.999 40.965 42.059 -0.158 0.000 0.893 205 L HN 0.075 nan 8.230 nan 0.000 0.432 206 A N -1.411 121.358 122.820 -0.085 0.000 1.865 206 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 206 A C 2.247 179.803 177.584 -0.046 0.000 1.191 206 A CA 2.636 54.636 52.037 -0.062 0.000 0.623 206 A CB -1.383 17.573 19.000 -0.074 0.000 0.826 206 A HN 0.525 nan 8.150 nan 0.000 0.444 207 T N 0.291 114.817 114.554 -0.047 0.000 2.624 207 T HA -0.289 4.060 4.350 -0.000 0.000 0.268 207 T C 2.051 176.738 174.700 -0.022 0.000 1.041 207 T CA 2.042 64.121 62.100 -0.034 0.000 1.159 207 T CB -0.443 68.405 68.868 -0.033 0.000 0.863 207 T HN 0.659 nan 8.240 nan 0.000 0.434 208 Q N 0.265 120.052 119.800 -0.022 0.000 1.967 208 Q HA -0.037 4.303 4.340 -0.000 0.000 0.202 208 Q C 2.517 178.514 176.000 -0.005 0.000 0.985 208 Q CA 1.494 57.290 55.803 -0.011 0.000 0.839 208 Q CB -0.466 28.265 28.738 -0.011 0.000 0.906 208 Q HN 0.495 nan 8.270 nan 0.000 0.423 209 I N 0.753 121.320 120.570 -0.006 0.000 2.145 209 I HA -0.362 3.808 4.170 -0.000 0.000 0.244 209 I C 2.287 178.406 176.117 0.003 0.000 1.075 209 I CA 1.484 62.784 61.300 0.001 0.000 1.332 209 I CB -0.693 37.307 38.000 0.001 0.000 1.033 209 I HN 0.314 nan 8.210 nan 0.000 0.410 210 T N 0.400 114.951 114.554 -0.004 0.000 2.684 210 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 210 T C 1.861 176.569 174.700 0.014 0.000 1.036 210 T CA 1.664 63.764 62.100 0.001 0.000 1.148 210 T CB -0.758 68.103 68.868 -0.012 0.000 0.863 210 T HN 0.621 nan 8.240 nan 0.000 0.436 211 G N 0.729 109.535 108.800 0.009 0.000 2.421 211 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.217 211 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.217 211 G C 1.478 176.390 174.900 0.019 0.000 1.143 211 G CA 0.670 45.779 45.100 0.016 0.000 0.784 211 G HN 0.450 nan 8.290 nan 0.000 0.541 212 K N -0.612 119.798 120.400 0.016 0.000 2.296 212 K HA 0.208 4.528 4.320 -0.000 0.000 0.200 212 K C 0.642 177.256 176.600 0.022 0.000 1.048 212 K CA -0.110 56.187 56.287 0.018 0.000 0.966 212 K CB -0.105 32.404 32.500 0.015 0.000 0.754 212 K HN 0.194 nan 8.250 nan 0.000 0.466 213 L N 0.406 121.644 121.223 0.025 0.000 2.379 213 L HA 0.130 4.470 4.340 -0.000 0.000 0.269 213 L C 1.070 177.964 176.870 0.041 0.000 1.084 213 L CA -0.451 54.407 54.840 0.030 0.000 0.802 213 L CB 1.765 43.840 42.059 0.028 0.000 1.175 213 L HN 0.036 nan 8.230 nan 0.000 0.448 214 T N 1.503 116.083 114.554 0.044 0.000 3.014 214 T HA 0.136 4.486 4.350 -0.000 0.000 0.263 214 T C 0.693 175.436 174.700 0.071 0.000 1.078 214 T CA 0.358 62.489 62.100 0.053 0.000 1.135 214 T CB -0.127 68.769 68.868 0.047 0.000 0.895 214 T HN 0.487 nan 8.240 nan 0.000 0.480 215 I N -0.154 120.458 120.570 0.070 0.000 2.612 215 I HA 0.482 4.652 4.170 -0.000 0.000 0.295 215 I C -2.986 173.198 176.117 0.112 0.000 1.011 215 I CA -3.058 58.298 61.300 0.095 0.000 1.326 215 I CB 0.674 38.717 38.000 0.072 0.000 1.427 215 I HN -0.253 nan 8.210 nan 0.000 0.537 216 P HA 0.090 nan 4.420 nan 0.000 0.269 216 P C -0.769 176.613 177.300 0.138 0.000 1.209 216 P CA 0.030 63.268 63.100 0.230 0.000 0.776 216 P CB 0.545 32.519 31.700 0.457 0.000 0.876 217 T N -0.905 113.689 114.554 0.066 0.000 2.792 217 T HA 0.531 4.881 4.350 -0.000 0.000 0.280 217 T C -0.493 174.143 174.700 -0.106 0.000 0.990 217 T CA -0.735 61.356 62.100 -0.016 0.000 0.960 217 T CB 0.469 69.319 68.868 -0.031 0.000 0.939 217 T HN 0.005 nan 8.240 nan 0.000 0.439 218 V N 3.154 122.986 119.914 -0.138 0.000 2.347 218 V HA 0.738 4.858 4.120 -0.000 0.000 0.280 218 V C 0.909 176.877 176.094 -0.210 0.000 1.021 218 V CA -0.573 61.570 62.300 -0.261 0.000 0.847 218 V CB 1.202 32.876 31.823 -0.249 0.000 0.990 218 V HN 1.200 nan 8.190 nan 0.000 0.444 219 G N 3.515 112.187 108.800 -0.214 0.000 2.434 219 G HA2 0.771 4.731 3.960 -0.000 0.000 0.330 219 G HA3 0.771 4.731 3.960 -0.000 0.000 0.330 219 G C -1.095 173.717 174.900 -0.147 0.000 1.155 219 G CA -0.592 44.411 45.100 -0.162 0.000 0.917 219 G HN 0.762 nan 8.290 nan 0.000 0.493 220 I N 0.398 120.883 120.570 -0.142 0.000 2.586 220 I HA 0.480 4.650 4.170 -0.000 0.000 0.281 220 I C 0.542 176.512 176.117 -0.246 0.000 1.145 220 I CA 0.350 61.571 61.300 -0.132 0.000 1.073 220 I CB 0.854 38.766 38.000 -0.148 0.000 1.238 220 I HN 1.207 nan 8.210 nan 0.000 0.461 221 G N 4.824 113.556 108.800 -0.113 0.000 2.225 221 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.264 221 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.264 221 G C 0.448 175.282 174.900 -0.109 0.000 1.060 221 G CA 0.384 45.417 45.100 -0.112 0.000 0.833 221 G HN 1.251 nan 8.290 nan 0.000 0.498 222 A N -0.953 121.818 122.820 -0.082 0.000 2.469 222 A HA 0.778 5.098 4.320 -0.000 0.000 0.245 222 A C 1.761 179.304 177.584 -0.068 0.000 1.221 222 A CA 1.403 53.389 52.037 -0.084 0.000 0.946 222 A CB 0.364 19.308 19.000 -0.093 0.000 1.049 222 A HN 2.612 nan 8.150 nan 0.000 0.529 223 G N 0.034 108.807 108.800 -0.046 0.000 2.592 223 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.684 223 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.684 223 G C -1.905 172.968 174.900 -0.046 0.000 1.291 223 G CA -0.142 44.934 45.100 -0.040 0.000 0.891 223 G HN 0.126 nan 8.290 nan 0.000 0.544 224 P HA 0.084 nan 4.420 nan 0.000 0.240 224 P C 0.325 177.589 177.300 -0.059 0.000 1.190 224 P CA 0.374 63.445 63.100 -0.048 0.000 0.781 224 P CB 0.184 31.864 31.700 -0.034 0.000 0.931 225 N N 0.606 119.273 118.700 -0.054 0.000 3.298 225 N HA 0.144 4.884 4.740 -0.000 0.000 0.292 225 N C -0.594 174.879 175.510 -0.060 0.000 1.271 225 N CA 0.126 53.146 53.050 -0.050 0.000 1.184 225 N CB -0.308 38.157 38.487 -0.038 0.000 1.452 225 N HN 0.148 nan 8.380 nan 0.000 0.534 226 C N -0.711 118.538 119.300 -0.086 0.000 2.698 226 C HA 0.264 4.724 4.460 -0.000 0.000 0.309 226 C C 1.466 176.372 174.990 -0.141 0.000 1.186 226 C CA -1.020 57.933 59.018 -0.108 0.000 1.474 226 C CB 2.336 29.990 27.740 -0.144 0.000 2.020 226 C HN 0.503 nan 8.230 nan 0.000 0.474 227 D N 0.885 121.221 120.400 -0.106 0.000 2.265 227 D HA 0.030 4.670 4.640 -0.000 0.000 0.208 227 D C 0.879 176.952 176.300 -0.378 0.000 0.977 227 D CA 1.500 55.451 54.000 -0.081 0.000 0.871 227 D CB 0.301 41.167 40.800 0.110 0.000 0.925 227 D HN 0.842 nan 8.370 nan 0.000 0.485 228 G N -0.736 107.696 108.800 -0.613 0.000 2.660 228 G HA2 0.422 4.382 3.960 -0.000 0.000 0.290 228 G HA3 0.422 4.382 3.960 -0.000 0.000 0.290 228 G C -1.448 173.049 174.900 -0.670 0.000 1.432 228 G CA -0.583 43.869 45.100 -1.080 0.000 0.807 228 G HN -0.230 nan 8.290 nan 0.000 0.485 229 Q N -0.848 118.604 119.800 -0.581 0.000 2.413 229 Q HA 0.730 5.070 4.340 -0.000 0.000 0.276 229 Q C -1.245 174.592 176.000 -0.272 0.000 1.099 229 Q CA -0.965 54.639 55.803 -0.333 0.000 0.814 229 Q CB 2.843 31.450 28.738 -0.219 0.000 1.379 229 Q HN 0.685 nan 8.270 nan 0.000 0.436 230 V N 2.626 122.439 119.914 -0.168 0.000 2.808 230 V HA 0.657 4.777 4.120 -0.000 0.000 0.308 230 V C -1.679 174.400 176.094 -0.025 0.000 1.099 230 V CA -0.476 61.765 62.300 -0.099 0.000 0.920 230 V CB 1.946 33.713 31.823 -0.093 0.000 1.014 230 V HN 0.661 nan 8.190 nan 0.000 0.425 231 L N 5.367 126.594 121.223 0.006 0.000 2.424 231 L HA 0.596 4.936 4.340 -0.000 0.000 0.258 231 L C -0.762 176.171 176.870 0.105 0.000 0.995 231 L CA -1.115 53.771 54.840 0.077 0.000 0.821 231 L CB 2.498 44.598 42.059 0.068 0.000 1.383 231 L HN 0.397 nan 8.230 nan 0.000 0.410 232 V N 2.581 122.583 119.914 0.148 0.000 2.439 232 V HA -0.057 4.063 4.120 -0.000 0.000 0.271 232 V C 1.017 177.208 176.094 0.163 0.000 1.040 232 V CA -0.017 62.382 62.300 0.166 0.000 1.002 232 V CB 0.698 32.609 31.823 0.147 0.000 1.000 232 V HN 0.962 nan 8.190 nan 0.000 0.477 233 W N 5.066 126.443 121.300 0.128 0.000 2.313 233 W HA -0.239 4.421 4.660 0.000 0.000 0.293 233 W C 1.274 177.894 176.519 0.168 0.000 1.216 233 W CA 1.268 58.699 57.345 0.143 0.000 1.223 233 W CB -0.449 29.209 29.460 0.330 0.000 1.138 233 W HN 0.653 nan 8.180 nan 0.000 0.535 234 Q N 1.186 120.643 119.800 -0.571 0.000 2.096 234 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 234 Q C 1.659 177.608 176.000 -0.085 0.000 0.982 234 Q CA 2.043 57.484 55.803 -0.604 0.000 0.850 234 Q CB -0.922 27.512 28.738 -0.507 0.000 0.901 234 Q HN 0.451 nan 8.270 nan 0.000 0.422 235 D N 0.420 120.813 120.400 -0.012 0.000 2.120 235 D HA -0.079 4.561 4.640 -0.000 0.000 0.202 235 D C 1.882 178.246 176.300 0.107 0.000 0.972 235 D CA 0.510 54.532 54.000 0.038 0.000 0.837 235 D CB -0.240 40.573 40.800 0.022 0.000 0.989 235 D HN 0.097 nan 8.370 nan 0.000 0.469 236 M N 1.125 120.816 119.600 0.151 0.000 2.144 236 M HA -0.129 4.351 4.480 -0.000 0.000 0.260 236 M C 1.175 177.632 176.300 0.261 0.000 1.067 236 M CA 1.464 56.883 55.300 0.198 0.000 1.095 236 M CB -0.305 32.368 32.600 0.122 0.000 1.365 236 M HN -0.049 nan 8.290 nan 0.000 0.406 237 A N -0.757 122.246 122.820 0.305 0.000 2.535 237 A HA 0.490 4.810 4.320 -0.000 0.000 0.273 237 A C 1.048 178.813 177.584 0.301 0.000 1.267 237 A CA 0.399 52.640 52.037 0.341 0.000 0.940 237 A CB -0.838 18.451 19.000 0.482 0.000 1.101 237 A HN 0.740 nan 8.150 nan 0.000 0.521 238 G N -0.858 108.067 108.800 0.209 0.000 2.352 238 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.283 238 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.283 238 G C 0.085 175.098 174.900 0.188 0.000 0.946 238 G CA 0.589 45.775 45.100 0.143 0.000 1.317 238 G HN 0.763 nan 8.290 nan 0.000 0.478 239 F N 0.643 120.581 119.950 -0.020 0.000 2.746 239 F HA 0.374 4.901 4.527 -0.000 0.000 0.313 239 F C 1.181 176.920 175.800 -0.103 0.000 1.095 239 F CA 0.522 58.492 58.000 -0.052 0.000 1.224 239 F CB 0.789 39.697 39.000 -0.153 0.000 1.060 239 F HN 0.532 nan 8.300 nan 0.000 0.584 240 S N -0.001 115.698 115.700 -0.002 0.000 2.561 240 S HA 0.692 5.162 4.470 -0.000 0.000 0.303 240 S C 0.335 174.904 174.600 -0.053 0.000 1.110 240 S CA -0.343 57.825 58.200 -0.053 0.000 1.034 240 S CB 1.190 64.362 63.200 -0.046 0.000 1.010 240 S HN 0.711 nan 8.310 nan 0.000 0.482 241 G N 2.238 110.998 108.800 -0.066 0.000 2.581 241 G HA2 0.092 4.052 3.960 -0.000 0.000 0.289 241 G HA3 0.092 4.052 3.960 -0.000 0.000 0.289 241 G C 0.635 175.508 174.900 -0.046 0.000 1.303 241 G CA 0.371 45.440 45.100 -0.052 0.000 0.931 241 G HN 2.017 nan 8.290 nan 0.000 0.555 242 A N -1.342 121.454 122.820 -0.039 0.000 2.377 242 A HA 0.514 4.834 4.320 -0.000 0.000 0.209 242 A C 1.188 178.750 177.584 -0.037 0.000 1.359 242 A CA 1.330 53.346 52.037 -0.034 0.000 1.026 242 A CB 0.246 19.227 19.000 -0.032 0.000 1.224 242 A HN 0.889 nan 8.150 nan 0.000 0.528 243 K N 2.291 122.667 120.400 -0.040 0.000 2.110 243 K HA 0.129 4.449 4.320 -0.000 0.000 0.260 243 K C -0.320 176.238 176.600 -0.071 0.000 1.126 243 K CA 0.234 56.493 56.287 -0.048 0.000 1.005 243 K CB -0.421 32.056 32.500 -0.039 0.000 1.336 243 K HN 0.169 nan 8.250 nan 0.000 0.369 244 T N 2.813 117.319 114.554 -0.080 0.000 2.727 244 T HA 0.320 4.670 4.350 -0.000 0.000 0.295 244 T C 0.287 174.882 174.700 -0.174 0.000 0.915 244 T CA -0.534 61.493 62.100 -0.122 0.000 1.066 244 T CB 0.356 69.168 68.868 -0.094 0.000 0.891 244 T HN 0.589 nan 8.240 nan 0.000 0.516 245 A N 5.519 128.171 122.820 -0.280 0.000 2.387 245 A HA 0.322 4.641 4.320 -0.000 0.000 0.251 245 A C 1.691 179.062 177.584 -0.357 0.000 1.113 245 A CA -0.171 51.667 52.037 -0.332 0.000 0.794 245 A CB 0.185 18.887 19.000 -0.497 0.000 1.069 245 A HN 1.020 nan 8.150 nan 0.000 0.506 246 R N -0.420 119.955 120.500 -0.209 0.000 2.096 246 R HA -0.197 4.143 4.340 -0.000 0.000 0.240 246 R C 1.606 177.857 176.300 -0.081 0.000 1.139 246 R CA 2.212 58.257 56.100 -0.091 0.000 0.952 246 R CB -0.654 29.663 30.300 0.030 0.000 0.854 246 R HN 0.888 nan 8.270 nan 0.000 0.436 247 F N -0.373 119.581 119.950 0.007 0.000 2.771 247 F HA 0.164 4.691 4.527 -0.000 0.000 0.299 247 F C 0.330 176.141 175.800 0.019 0.000 1.177 247 F CA -0.252 57.752 58.000 0.007 0.000 1.450 247 F CB -0.114 38.890 39.000 0.006 0.000 1.114 247 F HN -0.321 nan 8.300 nan 0.000 0.587 248 V N 1.884 121.572 119.914 -0.376 0.000 2.483 248 V HA 0.279 4.399 4.120 -0.000 0.000 0.295 248 V C -0.235 175.814 176.094 -0.076 0.000 1.035 248 V CA -1.213 60.976 62.300 -0.186 0.000 0.896 248 V CB 1.661 33.294 31.823 -0.317 0.000 0.986 248 V HN 0.192 nan 8.190 nan 0.000 0.447 249 K N 4.299 124.726 120.400 0.044 0.000 2.265 249 K HA 0.470 4.790 4.320 -0.000 0.000 0.267 249 K C -0.116 176.519 176.600 0.058 0.000 0.994 249 K CA -0.737 55.547 56.287 -0.005 0.000 0.860 249 K CB 0.954 33.425 32.500 -0.048 0.000 1.099 249 K HN 0.599 nan 8.250 nan 0.000 0.448 250 R N 4.067 124.551 120.500 -0.028 0.000 2.351 250 R HA 0.052 4.392 4.340 -0.000 0.000 0.321 250 R C -0.302 176.004 176.300 0.009 0.000 1.182 250 R CA 0.059 56.182 56.100 0.039 0.000 1.011 250 R CB 0.102 30.402 30.300 0.000 0.000 1.048 250 R HN 0.660 nan 8.270 nan 0.000 0.490 251 Y N 2.256 122.574 120.300 0.031 0.000 2.578 251 Y HA 0.164 4.714 4.550 -0.000 0.000 0.297 251 Y C 0.841 176.770 175.900 0.048 0.000 1.176 251 Y CA 0.819 58.939 58.100 0.033 0.000 1.315 251 Y CB 0.474 38.952 38.460 0.031 0.000 1.031 251 Y HN 0.663 nan 8.280 nan 0.000 0.524 252 A N -0.896 122.032 122.820 0.179 0.000 2.361 252 A HA 0.419 4.739 4.320 -0.000 0.000 0.297 252 A C -1.641 176.021 177.584 0.130 0.000 1.036 252 A CA -0.516 51.606 52.037 0.142 0.000 0.589 252 A CB 0.115 19.217 19.000 0.170 0.000 1.418 252 A HN -0.068 nan 8.150 nan 0.000 0.539 253 D N -0.016 120.455 120.400 0.118 0.000 2.886 253 D HA 0.417 5.057 4.640 -0.000 0.000 0.355 253 D C 0.835 177.215 176.300 0.134 0.000 1.274 253 D CA 0.184 54.246 54.000 0.103 0.000 0.836 253 D CB 0.363 41.197 40.800 0.056 0.000 1.109 253 D HN 0.232 nan 8.370 nan 0.000 0.488 254 V N 0.676 120.724 119.914 0.223 0.000 2.490 254 V HA -0.069 4.051 4.120 -0.000 0.000 0.250 254 V C 2.476 178.744 176.094 0.289 0.000 1.061 254 V CA 2.144 64.622 62.300 0.296 0.000 1.064 254 V CB -0.539 31.548 31.823 0.440 0.000 0.670 254 V HN 0.530 nan 8.190 nan 0.000 0.461 255 G N 0.324 109.238 108.800 0.190 0.000 2.433 255 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.216 255 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.216 255 G C 1.656 176.489 174.900 -0.112 0.000 1.186 255 G CA 0.887 45.878 45.100 -0.181 0.000 0.779 255 G HN 0.559 nan 8.290 nan 0.000 0.543 256 G N 0.348 109.126 108.800 -0.036 0.000 2.446 256 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 256 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 256 G C 1.631 176.529 174.900 -0.002 0.000 1.168 256 G CA 1.158 46.243 45.100 -0.025 0.000 0.771 256 G HN 0.357 nan 8.290 nan 0.000 0.551 257 E N -0.105 120.115 120.200 0.033 0.000 2.130 257 E HA -0.121 4.229 4.350 -0.000 0.000 0.196 257 E C 2.465 179.086 176.600 0.035 0.000 0.998 257 E CA 0.741 57.167 56.400 0.043 0.000 0.806 257 E CB -0.236 29.508 29.700 0.072 0.000 0.738 257 E HN 0.379 nan 8.360 nan 0.000 0.459 258 L N 0.902 122.147 121.223 0.037 0.000 2.156 258 L HA -0.068 4.271 4.340 -0.000 0.000 0.208 258 L C 2.206 179.070 176.870 -0.011 0.000 1.095 258 L CA 1.332 56.188 54.840 0.026 0.000 0.770 258 L CB -0.196 41.890 42.059 0.044 0.000 0.914 258 L HN -0.058 nan 8.230 nan 0.000 0.439 259 R N -0.559 119.921 120.500 -0.033 0.000 2.073 259 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 259 R C 2.278 178.575 176.300 -0.006 0.000 1.134 259 R CA 1.662 57.743 56.100 -0.031 0.000 0.952 259 R CB -0.381 29.892 30.300 -0.044 0.000 0.850 259 R HN 0.408 nan 8.270 nan 0.000 0.433 260 R N 0.816 121.317 120.500 0.000 0.000 2.062 260 R HA 0.005 4.345 4.340 -0.000 0.000 0.231 260 R C 2.280 178.591 176.300 0.018 0.000 1.136 260 R CA 1.445 57.551 56.100 0.010 0.000 0.948 260 R CB -1.125 29.181 30.300 0.010 0.000 0.845 260 R HN 0.187 nan 8.270 nan 0.000 0.430 261 A N 2.106 124.934 122.820 0.013 0.000 1.940 261 A HA -0.215 4.105 4.320 -0.000 0.000 0.221 261 A C 2.585 180.188 177.584 0.032 0.000 1.190 261 A CA 2.673 54.714 52.037 0.008 0.000 0.647 261 A CB -0.813 18.181 19.000 -0.009 0.000 0.821 261 A HN 0.523 nan 8.150 nan 0.000 0.457 262 A N -1.034 121.808 122.820 0.036 0.000 1.872 262 A HA -0.028 4.292 4.320 -0.000 0.000 0.214 262 A C 2.285 179.943 177.584 0.124 0.000 1.187 262 A CA 1.694 53.783 52.037 0.088 0.000 0.614 262 A CB -0.521 18.509 19.000 0.049 0.000 0.826 262 A HN 0.529 nan 8.150 nan 0.000 0.442 263 M N -1.071 118.565 119.600 0.060 0.000 2.108 263 M HA -0.215 4.265 4.480 -0.000 0.000 0.261 263 M C 2.546 178.867 176.300 0.035 0.000 1.066 263 M CA 1.731 57.054 55.300 0.038 0.000 1.107 263 M CB -0.478 32.132 32.600 0.017 0.000 1.356 263 M HN 0.523 nan 8.290 nan 0.000 0.406 264 Q N -0.393 119.432 119.800 0.042 0.000 2.046 264 Q HA -0.219 4.121 4.340 -0.000 0.000 0.200 264 Q C 2.057 178.081 176.000 0.039 0.000 0.975 264 Q CA 1.800 57.623 55.803 0.032 0.000 0.836 264 Q CB -0.278 28.477 28.738 0.029 0.000 0.896 264 Q HN 0.557 nan 8.270 nan 0.000 0.428 265 Y N 0.717 120.974 120.300 -0.072 0.000 2.114 265 Y HA -0.305 4.245 4.550 -0.000 0.000 0.282 265 Y C 2.032 177.908 175.900 -0.040 0.000 1.165 265 Y CA 1.838 59.868 58.100 -0.117 0.000 1.148 265 Y CB -0.733 37.636 38.460 -0.152 0.000 0.972 265 Y HN 0.138 nan 8.280 nan 0.000 0.504 266 A N 0.244 122.950 122.820 -0.190 0.000 1.883 266 A HA -0.319 4.001 4.320 -0.000 0.000 0.217 266 A C 2.313 179.792 177.584 -0.175 0.000 1.186 266 A CA 2.149 54.036 52.037 -0.250 0.000 0.624 266 A CB -1.140 17.822 19.000 -0.063 0.000 0.822 266 A HN 0.694 nan 8.150 nan 0.000 0.444 267 Q N -0.588 119.161 119.800 -0.085 0.000 2.084 267 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 267 Q C 1.978 177.953 176.000 -0.041 0.000 0.978 267 Q CA 1.757 57.531 55.803 -0.048 0.000 0.844 267 Q CB -0.141 28.586 28.738 -0.018 0.000 0.898 267 Q HN 0.778 nan 8.270 nan 0.000 0.426 268 E N -0.676 119.502 120.200 -0.036 0.000 2.153 268 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 268 E C 2.028 178.645 176.600 0.028 0.000 0.988 268 E CA 1.280 57.695 56.400 0.024 0.000 0.811 268 E CB 0.107 29.853 29.700 0.077 0.000 0.746 268 E HN 0.230 nan 8.360 nan 0.000 0.466 269 V N 1.455 121.328 119.914 -0.069 0.000 2.307 269 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 269 V C 2.377 178.440 176.094 -0.052 0.000 1.045 269 V CA 1.883 64.142 62.300 -0.069 0.000 1.024 269 V CB -0.673 31.000 31.823 -0.251 0.000 0.651 269 V HN 0.295 nan 8.190 nan 0.000 0.449 270 A N 0.402 123.184 122.820 -0.065 0.000 1.933 270 A HA -0.042 4.277 4.320 -0.000 0.000 0.218 270 A C 2.186 179.759 177.584 -0.019 0.000 1.175 270 A CA 1.710 53.723 52.037 -0.040 0.000 0.628 270 A CB -0.897 18.080 19.000 -0.039 0.000 0.814 270 A HN 0.572 nan 8.150 nan 0.000 0.444 271 G N -1.934 106.860 108.800 -0.010 0.000 3.181 271 G HA2 0.360 4.320 3.960 -0.000 0.000 0.219 271 G HA3 0.360 4.320 3.960 -0.000 0.000 0.219 271 G C 1.194 176.101 174.900 0.011 0.000 1.182 271 G CA 0.494 45.596 45.100 0.003 0.000 0.791 271 G HN 1.529 nan 8.290 nan 0.000 0.537 272 G N -0.399 108.405 108.800 0.006 0.000 2.205 272 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.269 272 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.269 272 G C 1.554 176.469 174.900 0.026 0.000 0.977 272 G CA 1.300 46.402 45.100 0.004 0.000 0.652 272 G HN 1.330 nan 8.290 nan 0.000 0.539 273 V N -1.988 117.961 119.914 0.059 0.000 2.515 273 V HA 0.489 4.609 4.120 -0.000 0.000 0.250 273 V C 1.033 177.232 176.094 0.174 0.000 1.058 273 V CA 1.928 64.287 62.300 0.098 0.000 1.064 273 V CB -0.160 31.723 31.823 0.100 0.000 0.675 273 V HN 0.861 nan 8.190 nan 0.000 0.461 274 F N 2.847 122.810 119.950 0.022 0.000 2.540 274 F HA 0.846 5.373 4.527 -0.000 0.000 0.317 274 F C -2.680 173.126 175.800 0.010 0.000 1.104 274 F CA -2.975 55.046 58.000 0.035 0.000 0.913 274 F CB 2.028 41.034 39.000 0.010 0.000 1.170 274 F HN -0.041 nan 8.300 nan 0.000 0.450 275 P HA 0.388 nan 4.420 nan 0.000 0.276 275 P C -1.101 176.076 177.300 -0.206 0.000 1.244 275 P CA -0.221 62.141 63.100 -1.230 0.000 0.801 275 P CB 1.635 32.651 31.700 -1.140 0.000 1.006 276 A N 1.819 124.783 122.820 0.238 0.000 2.896 276 A HA 0.241 4.561 4.320 -0.000 0.000 0.232 276 A C 0.945 178.526 177.584 -0.005 0.000 1.809 276 A CA 0.310 52.417 52.037 0.117 0.000 0.855 276 A CB -0.784 18.284 19.000 0.112 0.000 1.773 276 A HN 0.458 nan 8.150 nan 0.000 0.644 277 D N -1.051 119.305 120.400 -0.073 0.000 2.277 277 D HA 0.023 4.663 4.640 -0.000 0.000 0.209 277 D C 1.712 177.934 176.300 -0.131 0.000 0.970 277 D CA 1.105 55.059 54.000 -0.077 0.000 0.874 277 D CB -0.101 40.666 40.800 -0.055 0.000 0.982 277 D HN 0.744 nan 8.370 nan 0.000 0.504 278 E N 0.205 120.247 120.200 -0.263 0.000 2.396 278 E HA -0.155 4.195 4.350 -0.000 0.000 0.200 278 E C 0.310 176.731 176.600 -0.298 0.000 1.023 278 E CA 0.837 57.055 56.400 -0.303 0.000 0.857 278 E CB -0.167 29.297 29.700 -0.393 0.000 0.775 278 E HN 0.388 nan 8.360 nan 0.000 0.525 279 H N 0.000 119.077 119.070 0.012 0.000 2.539 279 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 279 H CA 0.000 56.049 56.048 0.002 0.000 1.023 279 H CB 0.000 29.742 29.762 -0.033 0.000 1.292 279 H HN 0.000 nan 8.280 nan 0.000 0.496