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 2r0s_1_A DATA FIRST_RESID 36 DATA SEQUENCE VDYNAPLNPK SELFLDDWHI PKFNRFISFT LDVLIDKYKD IFKDFIKLPS DATA SEQUENCE RKFHPQYYYK IQQPXSINEI KSRDYEYEDG PSNFLLDVEL LTKNCQAYNE DATA SEQUENCE YDSLIVKNSX QVVXLIEFEV LKAKNLKRNY LINSEVKAKL LHYLNKLVDA DATA SEQUENCE TEKKINQALL GASSPKNLDD KVKLSEPFXE LVDKDELPEY YEIVHSPXAL DATA SEQUENCE SIVKQNLEIG QYSKIYDFII DXLLVFQNAH IFNDPSALIY KDATTLTNYF DATA SEQUENCE NYLIQKEFFP ELQDLNERGE INLEFDKFEF ENYLA 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.109 176.094 0.025 0.000 1.182 36 V CA 0.000 62.302 62.300 0.004 0.000 1.235 36 V CB 0.000 31.829 31.823 0.010 0.000 1.184 37 D N 2.949 123.361 120.400 0.021 0.000 2.456 37 D HA 0.211 4.845 4.640 -0.010 0.000 0.219 37 D C 0.686 177.018 176.300 0.054 0.000 1.126 37 D CA -0.290 53.730 54.000 0.033 0.000 0.890 37 D CB 0.895 41.693 40.800 -0.002 0.000 1.025 37 D HN 0.579 nan 8.370 nan 0.000 0.511 38 Y N 4.872 125.168 120.300 -0.008 0.000 2.165 38 Y HA -0.219 4.325 4.550 -0.011 0.000 0.286 38 Y C 1.407 177.315 175.900 0.013 0.000 1.155 38 Y CA 1.768 59.873 58.100 0.009 0.000 1.164 38 Y CB 0.050 38.524 38.460 0.024 0.000 0.978 38 Y HN 0.396 nan 8.280 nan 0.000 0.513 39 N N 0.499 119.183 118.700 -0.027 0.000 2.494 39 N HA 0.054 4.788 4.740 -0.010 0.000 0.182 39 N C 0.083 175.495 175.510 -0.164 0.000 1.076 39 N CA 0.800 53.785 53.050 -0.107 0.000 0.908 39 N CB -0.168 38.355 38.487 0.060 0.000 0.967 39 N HN 0.280 nan 8.380 nan 0.000 0.449 40 A N 2.665 125.393 122.820 -0.153 0.000 2.310 40 A HA 0.396 4.710 4.320 -0.010 0.000 0.300 40 A C -2.229 175.187 177.584 -0.280 0.000 1.269 40 A CA -1.226 50.703 52.037 -0.181 0.000 0.909 40 A CB 0.171 19.103 19.000 -0.114 0.000 1.144 40 A HN -0.055 nan 8.150 nan 0.000 0.540 41 P HA 0.059 nan 4.420 nan 0.000 0.267 41 P C 0.946 178.040 177.300 -0.345 0.000 1.200 41 P CA -0.207 62.495 63.100 -0.664 0.000 0.772 41 P CB 0.527 31.419 31.700 -1.347 0.000 0.855 42 L N 0.989 122.076 121.223 -0.226 0.000 2.127 42 L HA -0.113 4.221 4.340 -0.010 0.000 0.211 42 L C 0.651 177.467 176.870 -0.090 0.000 1.089 42 L CA 1.513 56.287 54.840 -0.110 0.000 0.757 42 L CB -0.346 41.683 42.059 -0.050 0.000 0.899 42 L HN 0.448 nan 8.230 nan 0.000 0.434 43 N N -0.166 118.469 118.700 -0.109 0.000 2.716 43 N HA 0.172 4.906 4.740 -0.010 0.000 0.253 43 N C -2.044 173.407 175.510 -0.099 0.000 1.170 43 N CA -0.853 52.171 53.050 -0.044 0.000 0.807 43 N CB 1.459 39.984 38.487 0.063 0.000 1.183 43 N HN -0.050 nan 8.380 nan 0.000 0.524 44 P HA -0.143 nan 4.420 nan 0.000 0.225 44 P C 0.816 178.112 177.300 -0.006 0.000 1.148 44 P CA 1.172 64.177 63.100 -0.158 0.000 0.779 44 P CB 0.337 31.963 31.700 -0.123 0.000 0.780 45 K N -0.803 119.620 120.400 0.039 0.000 2.372 45 K HA 0.154 4.468 4.320 -0.010 0.000 0.200 45 K C 0.643 177.317 176.600 0.123 0.000 1.022 45 K CA -0.268 56.069 56.287 0.082 0.000 1.125 45 K CB 0.078 32.616 32.500 0.065 0.000 0.855 45 K HN -0.157 nan 8.250 nan 0.000 0.524 46 S N 2.191 117.992 115.700 0.167 0.000 2.562 46 S HA -0.044 4.420 4.470 -0.010 0.000 0.281 46 S C 1.162 175.881 174.600 0.198 0.000 1.333 46 S CA -0.200 58.118 58.200 0.198 0.000 1.052 46 S CB 0.970 64.331 63.200 0.268 0.000 0.884 46 S HN 0.525 nan 8.310 nan 0.000 0.506 47 E N 4.270 124.547 120.200 0.129 0.000 2.265 47 E HA -0.148 4.196 4.350 -0.010 0.000 0.196 47 E C 1.589 178.236 176.600 0.078 0.000 0.996 47 E CA 0.994 57.445 56.400 0.085 0.000 0.832 47 E CB -0.429 29.285 29.700 0.025 0.000 0.756 47 E HN 0.770 nan 8.360 nan 0.000 0.491 48 L N -0.469 120.793 121.223 0.064 0.000 2.191 48 L HA -0.110 4.224 4.340 -0.010 0.000 0.212 48 L C 1.738 178.629 176.870 0.035 0.000 1.103 48 L CA 1.103 55.947 54.840 0.006 0.000 0.769 48 L CB -0.277 41.742 42.059 -0.066 0.000 0.908 48 L HN 0.152 nan 8.230 nan 0.000 0.438 49 F N -1.423 118.633 119.950 0.176 0.000 2.622 49 F HA 0.081 4.602 4.527 -0.009 0.000 0.288 49 F C 2.023 177.872 175.800 0.081 0.000 1.120 49 F CA 0.272 58.341 58.000 0.115 0.000 1.423 49 F CB 0.057 39.095 39.000 0.063 0.000 1.127 49 F HN -0.158 nan 8.300 nan 0.000 0.588 50 L N -0.855 120.511 121.223 0.237 0.000 2.209 50 L HA 0.022 4.355 4.340 -0.010 0.000 0.207 50 L C -0.017 176.918 176.870 0.108 0.000 1.094 50 L CA 0.498 55.427 54.840 0.149 0.000 0.790 50 L CB -0.282 41.849 42.059 0.121 0.000 0.932 50 L HN -0.120 nan 8.230 nan 0.000 0.447 51 D N 0.219 120.698 120.400 0.132 0.000 2.264 51 D HA 0.077 4.710 4.640 -0.010 0.000 0.249 51 D C -0.364 175.999 176.300 0.105 0.000 1.070 51 D CA -0.117 53.954 54.000 0.119 0.000 0.912 51 D CB 1.214 42.087 40.800 0.121 0.000 1.193 51 D HN -0.136 nan 8.370 nan 0.000 0.427 52 D N 2.743 123.161 120.400 0.031 0.000 2.522 52 D HA 0.067 4.700 4.640 -0.010 0.000 0.218 52 D C -0.595 175.666 176.300 -0.064 0.000 1.149 52 D CA -0.698 53.262 54.000 -0.066 0.000 0.981 52 D CB -0.015 40.779 40.800 -0.011 0.000 1.041 52 D HN 0.292 nan 8.370 nan 0.000 0.518 53 W N 2.518 123.627 121.300 -0.318 0.000 2.639 53 W HA 0.596 5.250 4.660 -0.011 0.000 0.347 53 W C -1.288 174.816 176.519 -0.691 0.000 1.067 53 W CA -0.873 56.255 57.345 -0.362 0.000 1.218 53 W CB 0.254 29.498 29.460 -0.360 0.000 1.393 53 W HN 0.153 nan 8.180 nan 0.000 0.557 54 H N 1.558 120.513 119.070 -0.191 0.000 2.974 54 H HA 0.474 5.024 4.556 -0.010 0.000 0.366 54 H C -0.716 174.484 175.328 -0.213 0.000 1.155 54 H CA -0.764 55.030 56.048 -0.423 0.000 1.186 54 H CB 2.554 32.083 29.762 -0.389 0.000 1.799 54 H HN 0.309 nan 8.280 nan 0.000 0.541 55 I N 3.740 124.150 120.570 -0.266 0.000 2.331 55 I HA 0.269 4.433 4.170 -0.010 0.000 0.292 55 I C -2.137 173.948 176.117 -0.053 0.000 0.998 55 I CA -2.002 59.169 61.300 -0.216 0.000 1.267 55 I CB 1.393 39.109 38.000 -0.473 0.000 1.386 55 I HN 0.346 nan 8.210 nan 0.000 0.476 56 P HA -0.015 nan 4.420 nan 0.000 0.264 56 P C -0.676 176.771 177.300 0.245 0.000 1.183 56 P CA -0.087 63.079 63.100 0.109 0.000 0.763 56 P CB 0.240 31.992 31.700 0.088 0.000 0.807 57 K N 1.285 121.811 120.400 0.209 0.000 3.257 57 K HA -0.235 4.079 4.320 -0.010 0.000 0.270 57 K C 0.480 177.294 176.600 0.356 0.000 0.984 57 K CA -0.064 56.381 56.287 0.263 0.000 0.739 57 K CB -1.627 31.025 32.500 0.252 0.000 1.351 57 K HN 0.383 nan 8.250 nan 0.000 0.463 58 F N 1.751 121.751 119.950 0.084 0.000 2.161 58 F HA -0.204 4.316 4.527 -0.011 0.000 0.300 58 F C 1.781 177.628 175.800 0.078 0.000 1.089 58 F CA 1.812 59.824 58.000 0.020 0.000 1.282 58 F CB -0.109 38.859 39.000 -0.053 0.000 1.010 58 F HN 0.243 nan 8.300 nan 0.000 0.485 59 N N 0.375 119.140 118.700 0.108 0.000 2.104 59 N HA -0.198 4.536 4.740 -0.010 0.000 0.190 59 N C 2.123 177.658 175.510 0.041 0.000 1.024 59 N CA 1.367 54.426 53.050 0.015 0.000 0.853 59 N CB -0.582 37.957 38.487 0.086 0.000 1.008 59 N HN 0.335 nan 8.380 nan 0.000 0.424 60 R N -0.240 120.349 120.500 0.147 0.000 2.075 60 R HA -0.072 4.262 4.340 -0.010 0.000 0.232 60 R C 2.123 178.557 176.300 0.224 0.000 1.126 60 R CA 0.886 57.108 56.100 0.204 0.000 0.963 60 R CB -0.417 30.045 30.300 0.270 0.000 0.858 60 R HN 0.170 nan 8.270 nan 0.000 0.435 61 F N 1.217 121.165 119.950 -0.004 0.000 2.091 61 F HA -0.248 4.273 4.527 -0.011 0.000 0.299 61 F C 1.798 177.488 175.800 -0.184 0.000 1.103 61 F CA 1.741 59.513 58.000 -0.380 0.000 1.228 61 F CB -0.281 38.311 39.000 -0.680 0.000 0.984 61 F HN -0.010 nan 8.300 nan 0.000 0.477 62 I N -0.652 119.727 120.570 -0.317 0.000 2.142 62 I HA -0.339 3.825 4.170 -0.010 0.000 0.240 62 I C 2.567 178.546 176.117 -0.230 0.000 1.078 62 I CA 1.691 62.722 61.300 -0.449 0.000 1.343 62 I CB -0.783 36.862 38.000 -0.592 0.000 1.046 62 I HN 0.080 nan 8.210 nan 0.000 0.405 63 S N 0.356 116.003 115.700 -0.089 0.000 2.368 63 S HA -0.179 4.284 4.470 -0.010 0.000 0.224 63 S C 1.859 176.444 174.600 -0.025 0.000 1.029 63 S CA 1.252 59.442 58.200 -0.017 0.000 0.988 63 S CB -0.440 62.781 63.200 0.035 0.000 0.838 63 S HN 0.407 nan 8.310 nan 0.000 0.462 64 F N 2.557 122.422 119.950 -0.141 0.000 2.065 64 F HA -0.223 4.298 4.527 -0.010 0.000 0.298 64 F C 2.435 178.112 175.800 -0.206 0.000 1.112 64 F CA 1.964 59.887 58.000 -0.128 0.000 1.212 64 F CB -0.975 37.993 39.000 -0.054 0.000 0.975 64 F HN 0.109 nan 8.300 nan 0.000 0.476 65 T N 1.704 116.104 114.554 -0.257 0.000 2.708 65 T HA -0.171 4.173 4.350 -0.010 0.000 0.266 65 T C 2.129 176.667 174.700 -0.270 0.000 1.037 65 T CA 1.788 63.670 62.100 -0.363 0.000 1.146 65 T CB -0.577 67.895 68.868 -0.661 0.000 0.865 65 T HN 0.247 nan 8.240 nan 0.000 0.435 66 L N 0.875 121.987 121.223 -0.185 0.000 2.046 66 L HA -0.132 4.202 4.340 -0.010 0.000 0.208 66 L C 2.523 179.290 176.870 -0.173 0.000 1.077 66 L CA 1.205 55.989 54.840 -0.094 0.000 0.747 66 L CB -0.624 41.448 42.059 0.021 0.000 0.896 66 L HN 0.171 nan 8.230 nan 0.000 0.432 67 D N -0.278 120.005 120.400 -0.196 0.000 2.123 67 D HA -0.157 4.477 4.640 -0.010 0.000 0.196 67 D C 2.336 178.466 176.300 -0.283 0.000 0.992 67 D CA 1.091 54.965 54.000 -0.210 0.000 0.833 67 D CB -0.267 40.419 40.800 -0.190 0.000 0.954 67 D HN 0.075 nan 8.370 nan 0.000 0.455 68 V N 1.015 120.696 119.914 -0.387 0.000 2.287 68 V HA -0.234 3.880 4.120 -0.010 0.000 0.248 68 V C 2.643 178.557 176.094 -0.299 0.000 1.053 68 V CA 1.260 63.341 62.300 -0.366 0.000 1.027 68 V CB -0.461 31.099 31.823 -0.438 0.000 0.646 68 V HN 0.205 nan 8.190 nan 0.000 0.447 69 L N -0.884 120.146 121.223 -0.322 0.000 2.027 69 L HA -0.172 4.162 4.340 -0.010 0.000 0.206 69 L C 2.371 178.814 176.870 -0.712 0.000 1.074 69 L CA 1.628 56.206 54.840 -0.436 0.000 0.745 69 L CB -0.518 41.215 42.059 -0.543 0.000 0.898 69 L HN 0.255 nan 8.230 nan 0.000 0.433 70 I N 0.251 120.439 120.570 -0.637 0.000 2.194 70 I HA -0.361 3.803 4.170 -0.010 0.000 0.246 70 I C 2.217 178.206 176.117 -0.214 0.000 1.093 70 I CA 1.915 62.984 61.300 -0.385 0.000 1.355 70 I CB -0.305 37.608 38.000 -0.145 0.000 1.046 70 I HN 0.352 nan 8.210 nan 0.000 0.413 71 D N 0.635 120.907 120.400 -0.213 0.000 2.149 71 D HA -0.225 4.409 4.640 -0.010 0.000 0.201 71 D C 2.202 178.385 176.300 -0.195 0.000 0.972 71 D CA 1.257 55.159 54.000 -0.164 0.000 0.835 71 D CB 0.045 40.749 40.800 -0.159 0.000 0.966 71 D HN 0.093 nan 8.370 nan 0.000 0.476 72 K N -1.360 118.864 120.400 -0.293 0.000 2.103 72 K HA -0.098 4.216 4.320 -0.010 0.000 0.204 72 K C 0.005 176.280 176.600 -0.543 0.000 1.052 72 K CA 0.834 56.842 56.287 -0.465 0.000 0.945 72 K CB 0.058 32.168 32.500 -0.650 0.000 0.722 72 K HN 0.218 nan 8.250 nan 0.000 0.443 73 Y N 0.711 120.944 120.300 -0.112 0.000 2.553 73 Y HA 0.272 4.816 4.550 -0.009 0.000 0.369 73 Y C 0.473 176.424 175.900 0.086 0.000 0.964 73 Y CA -0.737 57.378 58.100 0.025 0.000 1.156 73 Y CB 0.892 39.452 38.460 0.167 0.000 1.218 73 Y HN -0.106 nan 8.280 nan 0.000 0.630 74 K N -0.028 120.437 120.400 0.108 0.000 2.032 74 K HA -0.217 4.097 4.320 -0.010 0.000 0.209 74 K C 1.320 178.010 176.600 0.150 0.000 1.048 74 K CA 2.031 58.379 56.287 0.101 0.000 0.927 74 K CB 0.079 32.599 32.500 0.032 0.000 0.712 74 K HN 0.363 nan 8.250 nan 0.000 0.441 75 D N 0.730 121.195 120.400 0.110 0.000 2.117 75 D HA -0.074 4.560 4.640 -0.010 0.000 0.198 75 D C 1.740 178.098 176.300 0.095 0.000 0.982 75 D CA 0.857 54.898 54.000 0.067 0.000 0.828 75 D CB 0.042 40.844 40.800 0.003 0.000 0.967 75 D HN 0.098 nan 8.370 nan 0.000 0.464 76 I N -0.567 120.084 120.570 0.134 0.000 2.179 76 I HA -0.255 3.909 4.170 -0.010 0.000 0.242 76 I C 1.718 177.974 176.117 0.232 0.000 1.088 76 I CA 0.856 62.240 61.300 0.140 0.000 1.357 76 I CB -0.258 37.830 38.000 0.147 0.000 1.051 76 I HN -0.012 nan 8.210 nan 0.000 0.409 77 F N 1.338 121.384 119.950 0.161 0.000 2.512 77 F HA -0.062 4.460 4.527 -0.008 0.000 0.296 77 F C 2.418 178.351 175.800 0.221 0.000 1.110 77 F CA 0.796 58.925 58.000 0.214 0.000 1.446 77 F CB -0.414 38.666 39.000 0.135 0.000 1.092 77 F HN 0.035 nan 8.300 nan 0.000 0.554 78 K N -0.058 120.506 120.400 0.273 0.000 2.113 78 K HA -0.205 4.109 4.320 -0.010 0.000 0.208 78 K C 0.970 177.579 176.600 0.015 0.000 1.047 78 K CA 2.118 58.481 56.287 0.128 0.000 0.928 78 K CB -0.545 31.997 32.500 0.070 0.000 0.716 78 K HN 0.128 nan 8.250 nan 0.000 0.446 79 D N -0.315 120.021 120.400 -0.106 0.000 2.363 79 D HA -0.034 4.600 4.640 -0.010 0.000 0.226 79 D C 0.451 176.317 176.300 -0.723 0.000 1.020 79 D CA 0.758 54.484 54.000 -0.456 0.000 0.892 79 D CB 0.091 40.499 40.800 -0.653 0.000 0.900 79 D HN 0.333 nan 8.370 nan 0.000 0.531 80 F N -0.541 119.387 119.950 -0.037 0.000 2.746 80 F HA 0.306 4.826 4.527 -0.012 0.000 0.320 80 F C 1.898 177.702 175.800 0.006 0.000 1.097 80 F CA -0.340 57.633 58.000 -0.046 0.000 1.195 80 F CB 0.222 39.158 39.000 -0.107 0.000 1.056 80 F HN -0.155 nan 8.300 nan 0.000 0.562 81 I N -0.101 120.552 120.570 0.139 0.000 2.233 81 I HA -0.130 4.034 4.170 -0.010 0.000 0.243 81 I C 0.800 176.960 176.117 0.071 0.000 1.093 81 I CA 1.336 62.710 61.300 0.123 0.000 1.380 81 I CB -0.103 37.961 38.000 0.106 0.000 1.067 81 I HN -0.106 nan 8.210 nan 0.000 0.413 82 K N 1.127 121.538 120.400 0.017 0.000 2.156 82 K HA 0.508 4.822 4.320 -0.010 0.000 0.254 82 K C -0.678 175.897 176.600 -0.042 0.000 0.950 82 K CA -0.750 55.536 56.287 -0.001 0.000 0.849 82 K CB 2.117 34.609 32.500 -0.014 0.000 1.100 82 K HN 0.006 nan 8.250 nan 0.000 0.434 83 L N 3.621 124.836 121.223 -0.013 0.000 2.483 83 L HA 0.096 4.430 4.340 -0.010 0.000 0.276 83 L C -1.728 175.064 176.870 -0.130 0.000 1.213 83 L CA -1.538 53.279 54.840 -0.038 0.000 0.843 83 L CB -0.191 41.924 42.059 0.094 0.000 1.107 83 L HN 0.411 nan 8.230 nan 0.000 0.487 84 P HA 0.059 nan 4.420 nan 0.000 0.271 84 P C -0.607 176.617 177.300 -0.127 0.000 1.216 84 P CA -0.526 62.261 63.100 -0.521 0.000 0.776 84 P CB 0.775 31.754 31.700 -1.202 0.000 0.881 85 S N 2.937 118.655 115.700 0.030 0.000 2.563 85 S HA 0.014 4.478 4.470 -0.010 0.000 0.294 85 S C 1.365 176.193 174.600 0.380 0.000 1.279 85 S CA -0.329 58.026 58.200 0.257 0.000 1.069 85 S CB 0.450 63.861 63.200 0.352 0.000 0.828 85 S HN 0.316 nan 8.310 nan 0.000 0.497 86 R N 2.570 123.152 120.500 0.137 0.000 2.091 86 R HA -0.138 4.196 4.340 -0.010 0.000 0.238 86 R C 2.316 178.658 176.300 0.070 0.000 1.136 86 R CA 1.956 58.044 56.100 -0.019 0.000 0.959 86 R CB -0.637 29.510 30.300 -0.256 0.000 0.856 86 R HN 0.919 nan 8.270 nan 0.000 0.437 87 K N -0.268 120.151 120.400 0.032 0.000 2.074 87 K HA -0.163 4.150 4.320 -0.010 0.000 0.209 87 K C 1.163 177.597 176.600 -0.277 0.000 1.048 87 K CA 1.649 57.853 56.287 -0.139 0.000 0.926 87 K CB -0.077 32.309 32.500 -0.190 0.000 0.713 87 K HN 0.061 nan 8.250 nan 0.000 0.444 88 F N -0.444 119.515 119.950 0.016 0.000 2.653 88 F HA 0.170 4.690 4.527 -0.011 0.000 0.304 88 F C 0.179 175.715 175.800 -0.440 0.000 1.092 88 F CA -0.198 57.674 58.000 -0.213 0.000 1.279 88 F CB 0.697 39.502 39.000 -0.324 0.000 1.044 88 F HN 0.054 nan 8.300 nan 0.000 0.564 89 H N 0.035 119.258 119.070 0.254 0.000 2.439 89 H HA 0.208 4.757 4.556 -0.011 0.000 0.230 89 H C -1.987 173.549 175.328 0.347 0.000 1.420 89 H CA -1.241 54.970 56.048 0.273 0.000 1.305 89 H CB 0.422 30.290 29.762 0.177 0.000 1.667 89 H HN 0.055 nan 8.280 nan 0.000 0.515 90 P HA -0.109 nan 4.420 nan 0.000 0.217 90 P C 1.519 179.012 177.300 0.320 0.000 1.154 90 P CA 0.872 64.134 63.100 0.270 0.000 0.841 90 P CB 0.639 32.420 31.700 0.135 0.000 0.788 91 Q N -1.213 118.776 119.800 0.315 0.000 2.224 91 Q HA -0.157 4.177 4.340 -0.010 0.000 0.203 91 Q C 2.177 178.419 176.000 0.404 0.000 0.970 91 Q CA 1.062 57.085 55.803 0.368 0.000 0.865 91 Q CB -1.139 27.795 28.738 0.328 0.000 0.922 91 Q HN 0.388 nan 8.270 nan 0.000 0.445 92 Y N 0.111 120.533 120.300 0.202 0.000 2.145 92 Y HA -0.277 4.267 4.550 -0.010 0.000 0.286 92 Y C 1.595 177.358 175.900 -0.228 0.000 1.145 92 Y CA 1.640 59.581 58.100 -0.264 0.000 1.148 92 Y CB -0.356 37.676 38.460 -0.713 0.000 0.981 92 Y HN 0.049 nan 8.280 nan 0.000 0.507 93 Y N -1.997 118.407 120.300 0.174 0.000 2.561 93 Y HA -0.172 4.373 4.550 -0.009 0.000 0.291 93 Y C 2.024 177.982 175.900 0.096 0.000 1.141 93 Y CA 1.055 59.216 58.100 0.102 0.000 1.303 93 Y CB -0.482 38.074 38.460 0.160 0.000 1.015 93 Y HN 0.297 nan 8.280 nan 0.000 0.547 94 Y N 0.922 121.293 120.300 0.119 0.000 2.220 94 Y HA -0.118 4.424 4.550 -0.014 0.000 0.291 94 Y C 2.205 178.108 175.900 0.005 0.000 1.129 94 Y CA 1.428 59.568 58.100 0.067 0.000 1.161 94 Y CB -0.241 38.267 38.460 0.080 0.000 0.997 94 Y HN -0.068 nan 8.280 nan 0.000 0.522 95 K N -0.459 119.840 120.400 -0.168 0.000 2.137 95 K HA 0.068 4.382 4.320 -0.010 0.000 0.202 95 K C -0.173 176.247 176.600 -0.299 0.000 1.052 95 K CA 0.467 56.582 56.287 -0.287 0.000 0.961 95 K CB 0.094 32.553 32.500 -0.069 0.000 0.741 95 K HN 0.082 nan 8.250 nan 0.000 0.452 96 I N 2.498 122.840 120.570 -0.380 0.000 2.297 96 I HA 0.063 4.227 4.170 -0.010 0.000 0.291 96 I C 0.748 176.731 176.117 -0.222 0.000 1.033 96 I CA 0.044 61.108 61.300 -0.393 0.000 1.253 96 I CB 1.384 38.914 38.000 -0.784 0.000 1.396 96 I HN 0.178 nan 8.210 nan 0.000 0.476 97 Q N 4.087 123.803 119.800 -0.141 0.000 2.172 97 Q HA -0.011 4.323 4.340 -0.010 0.000 0.200 97 Q C 0.268 176.240 176.000 -0.047 0.000 0.964 97 Q CA 1.118 56.875 55.803 -0.078 0.000 0.855 97 Q CB 0.267 28.967 28.738 -0.064 0.000 0.918 97 Q HN 0.603 nan 8.270 nan 0.000 0.444 98 Q N 0.752 120.522 119.800 -0.049 0.000 2.798 98 Q HA 0.299 4.633 4.340 -0.010 0.000 0.250 98 Q C -2.340 173.666 176.000 0.011 0.000 1.006 98 Q CA -1.623 54.166 55.803 -0.023 0.000 0.759 98 Q CB 1.711 30.417 28.738 -0.053 0.000 1.201 98 Q HN 0.059 nan 8.270 nan 0.000 0.486 102 I N 1.629 122.285 120.570 0.144 0.000 2.286 102 I HA -0.174 3.990 4.170 -0.010 0.000 0.248 102 I C 2.430 178.628 176.117 0.136 0.000 1.115 102 I CA 1.455 62.846 61.300 0.152 0.000 1.392 102 I CB -0.626 37.491 38.000 0.194 0.000 1.065 102 I HN 0.716 nan 8.210 nan 0.000 0.418 103 N N 0.246 119.014 118.700 0.114 0.000 2.104 103 N HA -0.257 4.477 4.740 -0.010 0.000 0.190 103 N C 1.842 177.414 175.510 0.103 0.000 1.024 103 N CA 1.136 54.243 53.050 0.095 0.000 0.853 103 N CB -0.037 38.494 38.487 0.073 0.000 1.008 103 N HN 0.261 nan 8.380 nan 0.000 0.424 104 E N 1.570 121.836 120.200 0.110 0.000 2.051 104 E HA -0.094 4.250 4.350 -0.010 0.000 0.192 104 E C 1.776 178.471 176.600 0.159 0.000 0.991 104 E CA 1.033 57.502 56.400 0.116 0.000 0.799 104 E CB -0.220 29.546 29.700 0.111 0.000 0.748 104 E HN 0.326 nan 8.360 nan 0.000 0.449 105 I N 0.418 121.107 120.570 0.199 0.000 2.163 105 I HA -0.298 3.866 4.170 -0.010 0.000 0.243 105 I C 2.337 178.649 176.117 0.326 0.000 1.085 105 I CA 1.441 62.929 61.300 0.313 0.000 1.347 105 I CB -0.254 37.898 38.000 0.252 0.000 1.044 105 I HN 0.077 nan 8.210 nan 0.000 0.408 106 K N 0.484 121.010 120.400 0.209 0.000 2.209 106 K HA -0.147 4.167 4.320 -0.010 0.000 0.204 106 K C 2.162 178.840 176.600 0.129 0.000 1.048 106 K CA 1.691 58.072 56.287 0.156 0.000 0.940 106 K CB -0.162 32.401 32.500 0.106 0.000 0.729 106 K HN 0.410 nan 8.250 nan 0.000 0.451 107 S N 0.297 116.067 115.700 0.117 0.000 2.489 107 S HA 0.015 4.479 4.470 -0.010 0.000 0.228 107 S C 0.782 175.413 174.600 0.051 0.000 0.995 107 S CA -0.102 58.144 58.200 0.076 0.000 0.934 107 S CB 0.072 63.309 63.200 0.062 0.000 0.771 107 S HN 0.101 nan 8.310 nan 0.000 0.522 108 R N 1.173 121.708 120.500 0.059 0.000 2.532 108 R HA 0.458 4.792 4.340 -0.010 0.000 0.272 108 R C -1.068 175.119 176.300 -0.189 0.000 1.032 108 R CA -0.546 55.492 56.100 -0.102 0.000 1.089 108 R CB 0.479 30.647 30.300 -0.220 0.000 1.098 108 R HN 0.235 nan 8.270 nan 0.000 0.526 109 D N 0.329 120.585 120.400 -0.240 0.000 2.225 109 D HA 0.103 4.737 4.640 -0.010 0.000 0.248 109 D C -0.792 175.362 176.300 -0.244 0.000 1.096 109 D CA -0.082 53.852 54.000 -0.109 0.000 0.863 109 D CB 0.609 41.429 40.800 0.034 0.000 1.156 109 D HN 0.413 nan 8.370 nan 0.000 0.450 110 Y N 0.918 121.310 120.300 0.153 0.000 2.707 110 Y HA 0.226 4.769 4.550 -0.011 0.000 0.249 110 Y C 0.117 175.967 175.900 -0.084 0.000 1.166 110 Y CA -0.416 57.681 58.100 -0.004 0.000 1.184 110 Y CB 0.529 39.009 38.460 0.033 0.000 1.240 110 Y HN 0.395 nan 8.280 nan 0.000 0.547 111 E N 1.863 122.177 120.200 0.189 0.000 2.110 111 E HA 0.201 4.545 4.350 -0.010 0.000 0.300 111 E C -1.164 175.545 176.600 0.181 0.000 1.278 111 E CA -0.221 56.277 56.400 0.163 0.000 1.365 111 E CB -0.203 29.602 29.700 0.176 0.000 1.283 111 E HN 0.440 nan 8.360 nan 0.000 0.490 112 Y N -2.763 117.602 120.300 0.108 0.000 2.725 112 Y HA 0.267 4.811 4.550 -0.011 0.000 0.333 112 Y C 0.975 176.905 175.900 0.050 0.000 1.242 112 Y CA -1.281 56.845 58.100 0.043 0.000 1.059 112 Y CB 0.580 39.067 38.460 0.045 0.000 1.306 112 Y HN -0.106 nan 8.280 nan 0.000 0.454 113 E N 0.722 121.050 120.200 0.214 0.000 2.038 113 E HA -0.176 4.168 4.350 -0.010 0.000 0.195 113 E C 0.611 177.315 176.600 0.172 0.000 1.000 113 E CA 2.615 59.093 56.400 0.130 0.000 0.803 113 E CB -0.266 29.496 29.700 0.102 0.000 0.750 113 E HN 0.734 nan 8.360 nan 0.000 0.448 114 D N -0.519 120.016 120.400 0.225 0.000 2.328 114 D HA 0.102 4.736 4.640 -0.010 0.000 0.226 114 D C 1.467 177.744 176.300 -0.037 0.000 1.066 114 D CA 0.746 54.831 54.000 0.142 0.000 0.861 114 D CB -0.109 40.873 40.800 0.304 0.000 0.912 114 D HN 0.364 nan 8.370 nan 0.000 0.521 115 G N 2.360 110.852 108.800 -0.512 0.000 2.529 115 G HA2 -0.246 3.708 3.960 -0.010 0.000 0.219 115 G HA3 -0.246 3.708 3.960 -0.010 0.000 0.219 115 G C -0.662 174.217 174.900 -0.036 0.000 1.177 115 G CA 0.512 45.319 45.100 -0.489 0.000 0.773 115 G HN 0.302 nan 8.290 nan 0.000 0.573 116 P HA -0.124 nan 4.420 nan 0.000 0.214 116 P C 2.345 179.509 177.300 -0.226 0.000 1.163 116 P CA 2.075 64.786 63.100 -0.648 0.000 0.889 116 P CB -0.177 30.450 31.700 -1.789 0.000 0.790 117 S N -1.183 114.373 115.700 -0.241 0.000 2.356 117 S HA -0.164 4.300 4.470 -0.010 0.000 0.223 117 S C 1.924 176.603 174.600 0.131 0.000 1.032 117 S CA 1.536 59.694 58.200 -0.069 0.000 1.005 117 S CB -1.156 62.062 63.200 0.031 0.000 0.867 117 S HN 0.009 nan 8.310 nan 0.000 0.449 118 N N 0.791 119.633 118.700 0.236 0.000 2.120 118 N HA -0.078 4.656 4.740 -0.010 0.000 0.188 118 N C 1.398 177.156 175.510 0.413 0.000 1.024 118 N CA 1.353 54.655 53.050 0.421 0.000 0.852 118 N CB -0.829 38.004 38.487 0.576 0.000 1.003 118 N HN 0.558 nan 8.380 nan 0.000 0.424 119 F N 1.779 121.771 119.950 0.069 0.000 2.069 119 F HA -0.085 4.436 4.527 -0.009 0.000 0.298 119 F C 2.058 177.807 175.800 -0.086 0.000 1.113 119 F CA 1.187 58.943 58.000 -0.405 0.000 1.214 119 F CB -0.557 38.094 39.000 -0.583 0.000 0.978 119 F HN -0.068 nan 8.300 nan 0.000 0.474 120 L N -0.067 121.098 121.223 -0.097 0.000 2.042 120 L HA -0.266 4.067 4.340 -0.010 0.000 0.210 120 L C 2.561 179.400 176.870 -0.051 0.000 1.076 120 L CA 1.406 56.163 54.840 -0.138 0.000 0.749 120 L CB -0.863 41.135 42.059 -0.102 0.000 0.893 120 L HN 0.259 nan 8.230 nan 0.000 0.432 121 L N -0.734 120.507 121.223 0.029 0.000 2.093 121 L HA -0.207 4.126 4.340 -0.010 0.000 0.208 121 L C 2.231 179.084 176.870 -0.029 0.000 1.085 121 L CA 0.950 55.710 54.840 -0.135 0.000 0.755 121 L CB -0.632 41.110 42.059 -0.528 0.000 0.904 121 L HN 0.268 nan 8.230 nan 0.000 0.435 122 D N -0.152 120.321 120.400 0.122 0.000 2.097 122 D HA -0.154 4.480 4.640 -0.010 0.000 0.195 122 D C 2.352 178.635 176.300 -0.028 0.000 0.989 122 D CA 1.103 55.212 54.000 0.181 0.000 0.827 122 D CB -0.283 40.661 40.800 0.239 0.000 0.966 122 D HN 0.039 nan 8.370 nan 0.000 0.456 123 V N 1.247 121.000 119.914 -0.268 0.000 2.287 123 V HA -0.245 3.869 4.120 -0.010 0.000 0.248 123 V C 2.203 178.200 176.094 -0.161 0.000 1.053 123 V CA 1.787 63.910 62.300 -0.296 0.000 1.027 123 V CB -0.462 31.047 31.823 -0.523 0.000 0.646 123 V HN 0.251 nan 8.190 nan 0.000 0.447 124 E N -0.230 119.901 120.200 -0.114 0.000 2.204 124 E HA -0.151 4.193 4.350 -0.010 0.000 0.194 124 E C 2.211 178.786 176.600 -0.041 0.000 0.989 124 E CA 0.810 57.164 56.400 -0.077 0.000 0.824 124 E CB -0.191 29.478 29.700 -0.053 0.000 0.756 124 E HN 0.523 nan 8.360 nan 0.000 0.477 125 L N 0.755 121.987 121.223 0.014 0.000 2.129 125 L HA -0.240 4.094 4.340 -0.010 0.000 0.212 125 L C 2.349 179.244 176.870 0.043 0.000 1.087 125 L CA 0.907 55.788 54.840 0.068 0.000 0.757 125 L CB -0.452 41.697 42.059 0.149 0.000 0.896 125 L HN 0.229 nan 8.230 nan 0.000 0.434 126 L N -1.039 120.183 121.223 -0.001 0.000 2.081 126 L HA -0.268 4.066 4.340 -0.010 0.000 0.212 126 L C 2.614 179.460 176.870 -0.041 0.000 1.080 126 L CA 1.924 56.756 54.840 -0.013 0.000 0.754 126 L CB -0.767 41.204 42.059 -0.147 0.000 0.893 126 L HN 0.280 nan 8.230 nan 0.000 0.433 127 T N -1.098 113.398 114.554 -0.097 0.000 3.010 127 T HA -0.039 4.305 4.350 -0.010 0.000 0.252 127 T C 1.884 176.586 174.700 0.003 0.000 1.047 127 T CA 0.597 62.653 62.100 -0.074 0.000 1.140 127 T CB 0.177 68.966 68.868 -0.132 0.000 0.885 127 T HN 0.194 nan 8.240 nan 0.000 0.464 128 K N 1.108 121.513 120.400 0.007 0.000 2.032 128 K HA -0.079 4.235 4.320 -0.010 0.000 0.209 128 K C 2.187 178.815 176.600 0.047 0.000 1.048 128 K CA 1.647 57.950 56.287 0.027 0.000 0.927 128 K CB -0.130 32.382 32.500 0.021 0.000 0.712 128 K HN 0.228 nan 8.250 nan 0.000 0.441 129 N N 0.766 119.501 118.700 0.058 0.000 2.188 129 N HA -0.158 4.576 4.740 -0.010 0.000 0.184 129 N C 1.904 177.494 175.510 0.133 0.000 1.018 129 N CA 0.861 53.943 53.050 0.054 0.000 0.858 129 N CB -0.718 37.806 38.487 0.061 0.000 0.989 129 N HN 0.223 nan 8.380 nan 0.000 0.426 130 C N 1.414 120.819 119.300 0.174 0.000 2.432 130 C HA -0.050 4.404 4.460 -0.010 0.000 0.277 130 C C 2.550 177.647 174.990 0.179 0.000 1.249 130 C CA 0.785 59.943 59.018 0.233 0.000 1.725 130 C CB -0.928 26.963 27.740 0.250 0.000 2.028 130 C HN 0.463 nan 8.230 nan 0.000 0.477 131 Q N 0.208 120.077 119.800 0.115 0.000 2.170 131 Q HA -0.105 4.229 4.340 -0.010 0.000 0.203 131 Q C 2.394 178.460 176.000 0.110 0.000 0.976 131 Q CA 1.695 57.564 55.803 0.109 0.000 0.858 131 Q CB -0.277 28.533 28.738 0.120 0.000 0.907 131 Q HN 0.799 nan 8.270 nan 0.000 0.433 132 A N -0.221 122.657 122.820 0.096 0.000 1.968 132 A HA -0.176 4.138 4.320 -0.010 0.000 0.217 132 A C 1.733 179.378 177.584 0.102 0.000 1.169 132 A CA 1.078 53.155 52.037 0.066 0.000 0.638 132 A CB -0.389 18.624 19.000 0.020 0.000 0.812 132 A HN 0.490 nan 8.150 nan 0.000 0.446 133 Y N 0.279 120.586 120.300 0.012 0.000 2.396 133 Y HA 0.215 4.762 4.550 -0.006 0.000 0.292 133 Y C 0.673 176.616 175.900 0.072 0.000 1.128 133 Y CA 0.195 58.318 58.100 0.039 0.000 1.194 133 Y CB 0.225 38.749 38.460 0.106 0.000 1.124 133 Y HN 0.208 nan 8.280 nan 0.000 0.543 134 N N 1.134 119.848 118.700 0.023 0.000 2.483 134 N HA 0.097 4.831 4.740 -0.010 0.000 0.285 134 N C -0.922 174.576 175.510 -0.020 0.000 1.210 134 N CA -0.508 52.505 53.050 -0.062 0.000 0.931 134 N CB 0.695 39.209 38.487 0.044 0.000 1.220 134 N HN 0.155 nan 8.380 nan 0.000 0.542 135 E N 0.671 120.856 120.200 -0.026 0.000 2.414 135 E HA -0.109 4.235 4.350 -0.010 0.000 0.263 135 E C 0.432 177.060 176.600 0.047 0.000 1.000 135 E CA 0.119 56.527 56.400 0.015 0.000 0.914 135 E CB 0.705 30.405 29.700 0.001 0.000 0.948 135 E HN 0.604 nan 8.360 nan 0.000 0.444 136 Y N 3.266 123.547 120.300 -0.030 0.000 2.207 136 Y HA -0.227 4.317 4.550 -0.009 0.000 0.287 136 Y C 1.329 177.210 175.900 -0.031 0.000 1.156 136 Y CA 2.041 60.124 58.100 -0.029 0.000 1.182 136 Y CB 0.255 38.687 38.460 -0.046 0.000 0.979 136 Y HN 0.452 nan 8.280 nan 0.000 0.521 137 D N -0.099 120.329 120.400 0.046 0.000 2.371 137 D HA -0.027 4.607 4.640 -0.010 0.000 0.221 137 D C 0.776 177.027 176.300 -0.082 0.000 0.986 137 D CA 0.846 54.826 54.000 -0.034 0.000 0.899 137 D CB -0.325 40.483 40.800 0.014 0.000 0.902 137 D HN 0.319 nan 8.370 nan 0.000 0.530 138 S N -0.045 115.612 115.700 -0.072 0.000 2.579 138 S HA 0.014 4.478 4.470 -0.010 0.000 0.275 138 S C 1.312 175.886 174.600 -0.042 0.000 1.345 138 S CA -0.761 57.415 58.200 -0.039 0.000 1.031 138 S CB 1.347 64.536 63.200 -0.017 0.000 0.892 138 S HN 0.049 nan 8.310 nan 0.000 0.529 139 L N 2.086 123.306 121.223 -0.004 0.000 2.042 139 L HA -0.035 4.299 4.340 -0.010 0.000 0.210 139 L C 2.115 179.013 176.870 0.047 0.000 1.076 139 L CA 1.681 56.535 54.840 0.024 0.000 0.749 139 L CB -1.039 41.052 42.059 0.054 0.000 0.893 139 L HN 0.870 nan 8.230 nan 0.000 0.432 140 I N -1.325 119.275 120.570 0.051 0.000 2.264 140 I HA -0.240 3.924 4.170 -0.010 0.000 0.248 140 I C 2.286 178.484 176.117 0.136 0.000 1.111 140 I CA 1.390 62.749 61.300 0.099 0.000 1.382 140 I CB -0.337 37.694 38.000 0.051 0.000 1.060 140 I HN 0.102 nan 8.210 nan 0.000 0.418 141 V N 0.877 120.811 119.914 0.033 0.000 2.295 141 V HA -0.267 3.847 4.120 -0.010 0.000 0.246 141 V C 2.620 178.649 176.094 -0.108 0.000 1.049 141 V CA 1.676 63.951 62.300 -0.042 0.000 1.024 141 V CB -0.851 30.873 31.823 -0.166 0.000 0.648 141 V HN 0.325 nan 8.190 nan 0.000 0.447 142 K N 0.391 120.716 120.400 -0.125 0.000 2.063 142 K HA -0.141 4.172 4.320 -0.010 0.000 0.208 142 K C 1.899 178.448 176.600 -0.084 0.000 1.048 142 K CA 1.343 57.551 56.287 -0.131 0.000 0.928 142 K CB -0.939 31.489 32.500 -0.120 0.000 0.713 142 K HN 0.421 nan 8.250 nan 0.000 0.442 143 N N 1.137 119.845 118.700 0.013 0.000 2.084 143 N HA -0.103 4.631 4.740 -0.010 0.000 0.190 143 N C 1.003 176.391 175.510 -0.204 0.000 1.030 143 N CA 0.935 54.010 53.050 0.041 0.000 0.849 143 N CB -0.529 38.086 38.487 0.213 0.000 1.012 143 N HN 0.314 nan 8.380 nan 0.000 0.423 147 V N 1.279 120.846 119.914 -0.579 0.000 2.255 147 V HA -0.164 3.950 4.120 -0.010 0.000 0.247 147 V C 1.536 177.331 176.094 -0.499 0.000 1.051 147 V CA 1.694 63.477 62.300 -0.863 0.000 1.018 147 V CB -0.357 30.694 31.823 -1.287 0.000 0.641 147 V HN 0.094 nan 8.190 nan 0.000 0.445 151 I N 1.197 121.792 120.570 0.042 0.000 2.179 151 I HA -0.243 3.921 4.170 -0.010 0.000 0.242 151 I C 2.159 178.356 176.117 0.133 0.000 1.088 151 I CA 1.795 63.173 61.300 0.129 0.000 1.357 151 I CB -0.030 38.033 38.000 0.106 0.000 1.051 151 I HN 0.296 nan 8.210 nan 0.000 0.409 152 E N 0.230 120.445 120.200 0.024 0.000 2.150 152 E HA -0.179 4.165 4.350 -0.010 0.000 0.193 152 E C 2.158 178.878 176.600 0.199 0.000 0.985 152 E CA 0.982 57.428 56.400 0.076 0.000 0.814 152 E CB -0.057 29.650 29.700 0.010 0.000 0.752 152 E HN 0.345 nan 8.360 nan 0.000 0.466 153 F N 1.842 121.834 119.950 0.069 0.000 2.134 153 F HA -0.160 4.361 4.527 -0.009 0.000 0.299 153 F C 2.348 178.196 175.800 0.080 0.000 1.097 153 F CA 0.975 59.017 58.000 0.070 0.000 1.264 153 F CB -0.696 38.346 39.000 0.072 0.000 1.001 153 F HN -0.035 nan 8.300 nan 0.000 0.479 154 E N 0.189 120.577 120.200 0.313 0.000 2.110 154 E HA -0.133 4.211 4.350 -0.010 0.000 0.193 154 E C 2.579 179.327 176.600 0.247 0.000 0.988 154 E CA 1.029 57.582 56.400 0.254 0.000 0.804 154 E CB -0.845 28.988 29.700 0.223 0.000 0.745 154 E HN 0.223 nan 8.360 nan 0.000 0.458 155 V N 1.529 121.580 119.914 0.229 0.000 2.295 155 V HA -0.235 3.879 4.120 -0.010 0.000 0.246 155 V C 2.504 178.452 176.094 -0.244 0.000 1.049 155 V CA 1.427 63.763 62.300 0.060 0.000 1.024 155 V CB -0.578 31.313 31.823 0.113 0.000 0.648 155 V HN 0.152 nan 8.190 nan 0.000 0.447 156 L N 0.142 121.287 121.223 -0.130 0.000 2.042 156 L HA -0.207 4.127 4.340 -0.010 0.000 0.210 156 L C 2.431 179.074 176.870 -0.378 0.000 1.076 156 L CA 2.037 56.744 54.840 -0.222 0.000 0.749 156 L CB -0.630 41.445 42.059 0.027 0.000 0.893 156 L HN 0.229 nan 8.230 nan 0.000 0.432 157 K N -0.809 119.461 120.400 -0.217 0.000 2.026 157 K HA -0.125 4.188 4.320 -0.010 0.000 0.208 157 K C 2.082 178.448 176.600 -0.390 0.000 1.048 157 K CA 1.476 57.595 56.287 -0.279 0.000 0.929 157 K CB -0.453 32.035 32.500 -0.021 0.000 0.713 157 K HN 0.472 nan 8.250 nan 0.000 0.439 158 A N 1.690 124.330 122.820 -0.299 0.000 1.969 158 A HA -0.182 4.132 4.320 -0.010 0.000 0.218 158 A C 2.019 179.265 177.584 -0.564 0.000 1.169 158 A CA 1.491 53.294 52.037 -0.391 0.000 0.635 158 A CB -0.339 18.405 19.000 -0.426 0.000 0.810 158 A HN 0.242 nan 8.150 nan 0.000 0.445 159 K N -0.357 119.632 120.400 -0.684 0.000 2.211 159 K HA -0.088 4.226 4.320 -0.010 0.000 0.203 159 K C 0.386 176.635 176.600 -0.585 0.000 1.050 159 K CA 1.333 57.161 56.287 -0.766 0.000 0.945 159 K CB -0.103 31.707 32.500 -1.149 0.000 0.732 159 K HN 0.398 nan 8.250 nan 0.000 0.451 160 N N 1.101 119.415 118.700 -0.643 0.000 2.273 160 N HA 0.010 4.744 4.740 -0.010 0.000 0.231 160 N C 0.743 175.945 175.510 -0.513 0.000 1.134 160 N CA -0.010 52.666 53.050 -0.623 0.000 0.856 160 N CB 0.568 38.461 38.487 -0.990 0.000 1.068 160 N HN 0.070 nan 8.380 nan 0.000 0.510 161 L N 1.445 122.354 121.223 -0.524 0.000 2.089 161 L HA -0.184 4.150 4.340 -0.010 0.000 0.213 161 L C 2.346 179.036 176.870 -0.300 0.000 1.079 161 L CA 1.661 56.137 54.840 -0.607 0.000 0.758 161 L CB -0.561 41.080 42.059 -0.696 0.000 0.891 161 L HN 0.151 nan 8.230 nan 0.000 0.433 162 K N -0.007 120.246 120.400 -0.246 0.000 2.211 162 K HA -0.160 4.154 4.320 -0.010 0.000 0.204 162 K C 1.471 178.042 176.600 -0.048 0.000 1.047 162 K CA 1.406 57.618 56.287 -0.125 0.000 0.935 162 K CB 0.097 32.519 32.500 -0.131 0.000 0.728 162 K HN 0.440 nan 8.250 nan 0.000 0.452 163 R N -1.290 119.078 120.500 -0.219 0.000 2.590 163 R HA 0.137 4.471 4.340 -0.010 0.000 0.410 163 R C -0.106 175.976 176.300 -0.364 0.000 1.010 163 R CA -0.303 55.472 56.100 -0.541 0.000 1.155 163 R CB -0.194 29.779 30.300 -0.545 0.000 1.455 163 R HN -0.118 nan 8.270 nan 0.000 0.567 164 N N 1.631 120.322 118.700 -0.015 0.000 3.245 164 N HA 0.043 4.777 4.740 -0.010 0.000 0.296 164 N C -1.123 174.591 175.510 0.341 0.000 1.254 164 N CA -0.272 52.950 53.050 0.287 0.000 1.190 164 N CB -0.265 38.357 38.487 0.224 0.000 1.460 164 N HN 0.143 nan 8.380 nan 0.000 0.538 165 Y N 0.363 120.838 120.300 0.292 0.000 2.457 165 Y HA 0.101 4.645 4.550 -0.010 0.000 0.341 165 Y C 0.843 176.804 175.900 0.102 0.000 1.240 165 Y CA -0.700 57.380 58.100 -0.034 0.000 1.437 165 Y CB 0.321 38.698 38.460 -0.138 0.000 1.328 165 Y HN 0.189 nan 8.280 nan 0.000 0.588 166 L N 3.368 124.715 121.223 0.206 0.000 2.540 166 L HA 0.034 4.368 4.340 -0.010 0.000 0.276 166 L C -0.266 176.684 176.870 0.133 0.000 1.212 166 L CA 0.480 55.416 54.840 0.160 0.000 0.893 166 L CB -0.219 41.897 42.059 0.095 0.000 1.138 166 L HN 0.444 nan 8.230 nan 0.000 0.491 167 I N 6.079 126.726 120.570 0.128 0.000 2.357 167 I HA 0.052 4.216 4.170 -0.010 0.000 0.300 167 I C 0.269 176.411 176.117 0.043 0.000 1.159 167 I CA -0.373 60.977 61.300 0.083 0.000 1.339 167 I CB -0.644 37.403 38.000 0.078 0.000 1.458 167 I HN 0.762 nan 8.210 nan 0.000 0.577 168 N N 3.217 121.928 118.700 0.020 0.000 2.495 168 N HA 0.204 4.938 4.740 -0.010 0.000 0.294 168 N C 0.811 176.312 175.510 -0.015 0.000 1.276 168 N CA -0.721 52.328 53.050 -0.002 0.000 0.973 168 N CB 0.187 38.664 38.487 -0.017 0.000 1.143 168 N HN 0.215 nan 8.380 nan 0.000 0.589 169 S N -0.860 114.827 115.700 -0.021 0.000 2.359 169 S HA -0.186 4.278 4.470 -0.010 0.000 0.224 169 S C 1.481 176.062 174.600 -0.032 0.000 1.035 169 S CA 1.522 59.705 58.200 -0.028 0.000 1.018 169 S CB -0.492 62.694 63.200 -0.024 0.000 0.876 169 S HN 0.741 nan 8.310 nan 0.000 0.448 170 E N 1.135 121.318 120.200 -0.029 0.000 2.047 170 E HA -0.085 4.259 4.350 -0.010 0.000 0.191 170 E C 1.941 178.535 176.600 -0.011 0.000 0.987 170 E CA 1.109 57.494 56.400 -0.024 0.000 0.799 170 E CB -0.386 29.292 29.700 -0.036 0.000 0.752 170 E HN 0.243 nan 8.360 nan 0.000 0.449 171 V N 1.272 121.183 119.914 -0.005 0.000 2.343 171 V HA -0.265 3.849 4.120 -0.010 0.000 0.247 171 V C 2.498 178.597 176.094 0.008 0.000 1.051 171 V CA 2.176 64.506 62.300 0.051 0.000 1.036 171 V CB -0.618 31.248 31.823 0.072 0.000 0.654 171 V HN 0.326 nan 8.190 nan 0.000 0.451 172 K N 0.452 120.824 120.400 -0.047 0.000 2.032 172 K HA -0.208 4.106 4.320 -0.010 0.000 0.209 172 K C 2.206 178.706 176.600 -0.166 0.000 1.048 172 K CA 1.707 57.926 56.287 -0.114 0.000 0.927 172 K CB -0.361 32.089 32.500 -0.083 0.000 0.712 172 K HN 0.407 nan 8.250 nan 0.000 0.441 173 A N 1.884 124.620 122.820 -0.141 0.000 1.883 173 A HA -0.181 4.133 4.320 -0.010 0.000 0.217 173 A C 1.972 179.339 177.584 -0.362 0.000 1.186 173 A CA 1.705 53.593 52.037 -0.248 0.000 0.624 173 A CB -0.409 18.517 19.000 -0.123 0.000 0.822 173 A HN 0.247 nan 8.150 nan 0.000 0.444 174 K N -0.059 120.298 120.400 -0.071 0.000 2.026 174 K HA -0.063 4.251 4.320 -0.010 0.000 0.208 174 K C 1.963 178.628 176.600 0.107 0.000 1.048 174 K CA 1.219 57.590 56.287 0.141 0.000 0.929 174 K CB -0.915 31.801 32.500 0.359 0.000 0.713 174 K HN 0.549 nan 8.250 nan 0.000 0.439 175 L N 0.825 121.992 121.223 -0.092 0.000 2.012 175 L HA -0.206 4.128 4.340 -0.010 0.000 0.210 175 L C 2.561 179.240 176.870 -0.317 0.000 1.073 175 L CA 1.070 55.663 54.840 -0.411 0.000 0.748 175 L CB -0.565 41.029 42.059 -0.775 0.000 0.891 175 L HN 0.106 nan 8.230 nan 0.000 0.431 176 L N -1.100 119.929 121.223 -0.323 0.000 2.042 176 L HA -0.289 4.045 4.340 -0.010 0.000 0.210 176 L C 2.512 179.287 176.870 -0.158 0.000 1.076 176 L CA 1.571 56.259 54.840 -0.253 0.000 0.749 176 L CB -0.741 41.145 42.059 -0.288 0.000 0.893 176 L HN 0.344 nan 8.230 nan 0.000 0.432 177 H N -2.290 116.713 119.070 -0.112 0.000 2.353 177 H HA -0.193 4.357 4.556 -0.010 0.000 0.300 177 H C 2.089 177.289 175.328 -0.213 0.000 1.090 177 H CA 1.704 57.637 56.048 -0.192 0.000 1.327 177 H CB -0.061 29.513 29.762 -0.313 0.000 1.383 177 H HN 0.239 nan 8.280 nan 0.000 0.508 178 Y N -0.012 120.348 120.300 0.100 0.000 2.242 178 Y HA -0.162 4.382 4.550 -0.010 0.000 0.291 178 Y C 2.384 178.369 175.900 0.142 0.000 1.137 178 Y CA 0.587 58.734 58.100 0.078 0.000 1.181 178 Y CB -0.374 38.068 38.460 -0.030 0.000 0.989 178 Y HN 0.161 nan 8.280 nan 0.000 0.527 179 L N 0.690 122.068 121.223 0.259 0.000 2.012 179 L HA -0.245 4.089 4.340 -0.010 0.000 0.210 179 L C 1.975 178.959 176.870 0.191 0.000 1.073 179 L CA 2.004 57.002 54.840 0.262 0.000 0.748 179 L CB -1.179 41.006 42.059 0.210 0.000 0.891 179 L HN 0.169 nan 8.230 nan 0.000 0.431 180 N N -0.252 118.528 118.700 0.133 0.000 2.166 180 N HA -0.249 4.485 4.740 -0.010 0.000 0.186 180 N C 1.937 177.531 175.510 0.140 0.000 1.019 180 N CA 1.590 54.710 53.050 0.116 0.000 0.856 180 N CB -0.169 38.373 38.487 0.091 0.000 0.993 180 N HN 0.425 nan 8.380 nan 0.000 0.426 181 K N -0.036 120.461 120.400 0.161 0.000 2.057 181 K HA -0.104 4.210 4.320 -0.010 0.000 0.207 181 K C 2.058 178.850 176.600 0.319 0.000 1.049 181 K CA 0.986 57.399 56.287 0.210 0.000 0.931 181 K CB -0.258 32.367 32.500 0.208 0.000 0.714 181 K HN 0.238 nan 8.250 nan 0.000 0.440 182 L N 0.629 122.058 121.223 0.343 0.000 2.046 182 L HA -0.169 4.165 4.340 -0.010 0.000 0.208 182 L C 2.007 179.030 176.870 0.254 0.000 1.077 182 L CA 1.167 56.240 54.840 0.389 0.000 0.747 182 L CB -0.155 42.120 42.059 0.359 0.000 0.896 182 L HN -0.014 nan 8.230 nan 0.000 0.432 183 V N -0.145 119.886 119.914 0.195 0.000 2.407 183 V HA -0.262 3.852 4.120 -0.010 0.000 0.248 183 V C 1.747 177.913 176.094 0.120 0.000 1.055 183 V CA 1.971 64.359 62.300 0.147 0.000 1.049 183 V CB -0.681 31.216 31.823 0.122 0.000 0.662 183 V HN 0.499 nan 8.190 nan 0.000 0.455 184 D N 0.240 120.711 120.400 0.118 0.000 2.355 184 D HA 0.148 4.782 4.640 -0.010 0.000 0.218 184 D C 0.916 177.252 176.300 0.061 0.000 1.004 184 D CA 0.621 54.671 54.000 0.084 0.000 0.880 184 D CB -0.108 40.738 40.800 0.077 0.000 0.911 184 D HN 0.454 nan 8.370 nan 0.000 0.528 185 A N 1.035 123.894 122.820 0.066 0.000 2.488 185 A HA 0.391 4.705 4.320 -0.010 0.000 0.249 185 A C 0.928 178.466 177.584 -0.077 0.000 1.083 185 A CA -0.132 51.880 52.037 -0.043 0.000 0.768 185 A CB 0.116 19.024 19.000 -0.154 0.000 1.017 185 A HN 0.164 nan 8.150 nan 0.000 0.496 186 T N -0.474 114.017 114.554 -0.104 0.000 2.948 186 T HA 0.458 4.802 4.350 -0.010 0.000 0.285 186 T C 0.834 175.457 174.700 -0.128 0.000 1.019 186 T CA -0.055 61.995 62.100 -0.083 0.000 1.013 186 T CB 1.223 70.060 68.868 -0.051 0.000 1.117 186 T HN 0.549 nan 8.240 nan 0.000 0.533 187 E N 0.510 120.658 120.200 -0.087 0.000 2.118 187 E HA -0.152 4.192 4.350 -0.010 0.000 0.195 187 E C 2.009 178.548 176.600 -0.102 0.000 0.992 187 E CA 1.622 57.967 56.400 -0.091 0.000 0.804 187 E CB -0.211 29.459 29.700 -0.050 0.000 0.741 187 E HN 0.727 nan 8.360 nan 0.000 0.458 188 K N 0.277 120.629 120.400 -0.080 0.000 2.026 188 K HA -0.181 4.133 4.320 -0.010 0.000 0.208 188 K C 2.016 178.559 176.600 -0.094 0.000 1.048 188 K CA 1.536 57.782 56.287 -0.070 0.000 0.929 188 K CB -0.045 32.428 32.500 -0.046 0.000 0.713 188 K HN -0.006 nan 8.250 nan 0.000 0.439 189 K N 0.485 120.815 120.400 -0.117 0.000 2.026 189 K HA -0.102 4.212 4.320 -0.010 0.000 0.208 189 K C 2.174 178.628 176.600 -0.243 0.000 1.048 189 K CA 1.661 57.866 56.287 -0.137 0.000 0.929 189 K CB -0.149 32.276 32.500 -0.126 0.000 0.713 189 K HN 0.176 nan 8.250 nan 0.000 0.439 190 I N 1.547 121.882 120.570 -0.391 0.000 2.179 190 I HA -0.294 3.869 4.170 -0.010 0.000 0.242 190 I C 2.017 177.980 176.117 -0.256 0.000 1.088 190 I CA 1.102 62.072 61.300 -0.550 0.000 1.357 190 I CB -0.325 37.342 38.000 -0.555 0.000 1.051 190 I HN 0.246 nan 8.210 nan 0.000 0.409 191 N N 0.395 118.992 118.700 -0.172 0.000 2.166 191 N HA -0.240 4.494 4.740 -0.010 0.000 0.186 191 N C 1.887 177.341 175.510 -0.093 0.000 1.019 191 N CA 1.167 54.153 53.050 -0.108 0.000 0.856 191 N CB -0.156 38.286 38.487 -0.076 0.000 0.993 191 N HN 0.334 nan 8.380 nan 0.000 0.426 192 Q N 1.468 121.214 119.800 -0.090 0.000 2.084 192 Q HA -0.024 4.310 4.340 -0.010 0.000 0.202 192 Q C 1.872 177.827 176.000 -0.076 0.000 0.978 192 Q CA 1.884 57.651 55.803 -0.061 0.000 0.844 192 Q CB -0.464 28.251 28.738 -0.039 0.000 0.898 192 Q HN 0.323 nan 8.270 nan 0.000 0.426 193 A N -0.023 122.726 122.820 -0.117 0.000 1.877 193 A HA -0.103 4.211 4.320 -0.010 0.000 0.216 193 A C 2.110 179.470 177.584 -0.373 0.000 1.186 193 A CA 1.551 53.445 52.037 -0.239 0.000 0.620 193 A CB -0.709 18.161 19.000 -0.216 0.000 0.822 193 A HN 0.441 nan 8.150 nan 0.000 0.443 194 L N -1.462 119.601 121.223 -0.266 0.000 2.209 194 L HA 0.064 4.398 4.340 -0.010 0.000 0.207 194 L C 1.877 178.699 176.870 -0.079 0.000 1.094 194 L CA 0.672 55.402 54.840 -0.183 0.000 0.790 194 L CB -0.188 41.813 42.059 -0.097 0.000 0.932 194 L HN 0.317 nan 8.230 nan 0.000 0.447 195 L N -1.765 119.419 121.223 -0.065 0.000 2.781 195 L HA 0.345 4.679 4.340 -0.010 0.000 0.245 195 L C 1.474 178.333 176.870 -0.018 0.000 1.118 195 L CA 0.219 55.041 54.840 -0.030 0.000 0.918 195 L CB 0.185 42.228 42.059 -0.027 0.000 1.246 195 L HN 0.308 nan 8.230 nan 0.000 0.526 196 G N 1.491 110.277 108.800 -0.023 0.000 2.634 196 G HA2 -0.465 3.489 3.960 -0.010 0.000 0.309 196 G HA3 -0.465 3.489 3.960 -0.010 0.000 0.309 196 G C 1.020 175.917 174.900 -0.005 0.000 1.265 196 G CA 0.651 45.747 45.100 -0.006 0.000 0.998 196 G HN 0.353 nan 8.290 nan 0.000 0.551 197 A N -0.880 121.942 122.820 0.003 0.000 2.186 197 A HA 0.257 4.571 4.320 -0.010 0.000 0.219 197 A C 2.424 180.007 177.584 -0.001 0.000 1.159 197 A CA 2.583 54.621 52.037 0.002 0.000 0.680 197 A CB -0.392 18.611 19.000 0.006 0.000 0.787 197 A HN 1.290 nan 8.150 nan 0.000 0.467 198 S N -0.358 115.341 115.700 -0.002 0.000 2.575 198 S HA 0.119 4.583 4.470 -0.010 0.000 0.215 198 S C 0.898 175.493 174.600 -0.009 0.000 0.966 198 S CA 0.276 58.474 58.200 -0.003 0.000 0.911 198 S CB -0.177 63.023 63.200 -0.000 0.000 0.780 198 S HN 0.560 nan 8.310 nan 0.000 0.514 199 S N 3.186 118.878 115.700 -0.014 0.000 2.560 199 S HA 0.193 4.657 4.470 -0.010 0.000 0.284 199 S C -2.371 172.219 174.600 -0.016 0.000 1.327 199 S CA -1.209 56.979 58.200 -0.020 0.000 1.055 199 S CB 0.108 63.292 63.200 -0.027 0.000 0.868 199 S HN 0.045 nan 8.310 nan 0.000 0.506 200 P HA 0.162 nan 4.420 nan 0.000 0.270 200 P C 0.143 177.434 177.300 -0.015 0.000 1.227 200 P CA -0.159 62.933 63.100 -0.014 0.000 0.788 200 P CB 0.376 32.068 31.700 -0.014 0.000 0.926 201 K N 0.797 121.190 120.400 -0.011 0.000 2.308 201 K HA -0.021 4.293 4.320 -0.010 0.000 0.197 201 K C 1.527 178.121 176.600 -0.011 0.000 1.049 201 K CA 0.995 57.276 56.287 -0.010 0.000 0.991 201 K CB -0.178 32.318 32.500 -0.007 0.000 0.836 201 K HN 0.522 nan 8.250 nan 0.000 0.500 202 N N 0.963 119.657 118.700 -0.011 0.000 2.457 202 N HA -0.060 4.674 4.740 -0.010 0.000 0.180 202 N C 0.157 175.660 175.510 -0.012 0.000 1.050 202 N CA 0.088 53.133 53.050 -0.010 0.000 0.906 202 N CB -0.177 38.305 38.487 -0.008 0.000 0.968 202 N HN -0.037 nan 8.380 nan 0.000 0.445 203 L N 1.271 122.485 121.223 -0.016 0.000 2.543 203 L HA -0.059 4.275 4.340 -0.010 0.000 0.285 203 L C 0.690 177.548 176.870 -0.020 0.000 1.236 203 L CA 0.112 54.939 54.840 -0.021 0.000 0.871 203 L CB 0.058 42.099 42.059 -0.030 0.000 1.121 203 L HN 0.379 nan 8.230 nan 0.000 0.501 204 D N 2.327 122.716 120.400 -0.019 0.000 2.425 204 D HA -0.084 4.550 4.640 -0.010 0.000 0.247 204 D C -0.395 175.891 176.300 -0.022 0.000 1.147 204 D CA -0.014 53.977 54.000 -0.015 0.000 0.879 204 D CB 1.051 41.845 40.800 -0.010 0.000 1.179 204 D HN 0.533 nan 8.370 nan 0.000 0.456 205 D N 3.368 123.757 120.400 -0.017 0.000 2.772 205 D HA 0.166 4.800 4.640 -0.010 0.000 0.272 205 D C 0.478 176.771 176.300 -0.011 0.000 1.314 205 D CA -0.160 53.828 54.000 -0.019 0.000 0.835 205 D CB 0.252 41.042 40.800 -0.017 0.000 1.080 205 D HN 0.350 nan 8.370 nan 0.000 0.482 206 K N -1.276 119.119 120.400 -0.008 0.000 2.606 206 K HA 0.247 4.561 4.320 -0.010 0.000 0.199 206 K C -0.003 176.599 176.600 0.004 0.000 1.403 206 K CA 0.029 56.315 56.287 -0.001 0.000 1.011 206 K CB 1.014 33.514 32.500 0.000 0.000 1.623 206 K HN -0.136 nan 8.250 nan 0.000 0.512 207 V N 3.872 123.789 119.914 0.004 0.000 2.555 207 V HA 0.108 4.222 4.120 -0.010 0.000 0.286 207 V C -0.311 175.792 176.094 0.016 0.000 1.044 207 V CA -0.084 62.223 62.300 0.012 0.000 1.026 207 V CB 1.062 32.893 31.823 0.013 0.000 0.981 207 V HN 0.162 nan 8.190 nan 0.000 0.480 208 K N 4.383 124.801 120.400 0.029 0.000 2.312 208 K HA 0.234 4.548 4.320 -0.010 0.000 0.287 208 K C 0.527 177.168 176.600 0.069 0.000 1.062 208 K CA -0.494 55.819 56.287 0.044 0.000 0.934 208 K CB 0.983 33.517 32.500 0.057 0.000 1.027 208 K HN 0.401 nan 8.250 nan 0.000 0.478 209 L N 2.380 123.641 121.223 0.064 0.000 2.187 209 L HA -0.236 4.098 4.340 -0.010 0.000 0.213 209 L C 2.331 179.351 176.870 0.251 0.000 1.100 209 L CA 1.604 56.513 54.840 0.115 0.000 0.765 209 L CB -0.618 41.468 42.059 0.045 0.000 0.904 209 L HN 0.749 nan 8.230 nan 0.000 0.437 210 S N -1.449 114.379 115.700 0.214 0.000 2.419 210 S HA -0.239 4.225 4.470 -0.010 0.000 0.233 210 S C 1.922 176.724 174.600 0.337 0.000 1.016 210 S CA 0.948 59.339 58.200 0.317 0.000 0.974 210 S CB -0.444 62.874 63.200 0.197 0.000 0.786 210 S HN 0.501 nan 8.310 nan 0.000 0.492 211 E N 2.835 123.146 120.200 0.184 0.000 2.068 211 E HA -0.175 4.169 4.350 -0.010 0.000 0.207 211 E C -0.665 175.950 176.600 0.024 0.000 1.032 211 E CA 2.135 58.589 56.400 0.089 0.000 0.839 211 E CB -1.360 28.367 29.700 0.046 0.000 0.758 211 E HN 0.565 nan 8.360 nan 0.000 0.457 212 P HA 0.022 nan 4.420 nan 0.000 0.242 212 P C 0.111 177.157 177.300 -0.424 0.000 1.197 212 P CA 0.484 63.408 63.100 -0.294 0.000 0.765 212 P CB -0.243 31.197 31.700 -0.433 0.000 0.936 216 L N 1.083 122.277 121.223 -0.049 0.000 2.456 216 L HA 0.197 4.531 4.340 -0.010 0.000 0.272 216 L C 1.037 177.835 176.870 -0.120 0.000 1.189 216 L CA -0.423 54.363 54.840 -0.091 0.000 0.846 216 L CB 0.457 42.540 42.059 0.040 0.000 1.111 216 L HN 0.308 nan 8.230 nan 0.000 0.475 217 V N 2.335 122.088 119.914 -0.269 0.000 2.999 217 V HA -0.094 4.020 4.120 -0.010 0.000 0.307 217 V C 0.285 176.368 176.094 -0.019 0.000 1.084 217 V CA -0.045 62.126 62.300 -0.215 0.000 1.155 217 V CB 1.387 32.956 31.823 -0.424 0.000 0.975 217 V HN 0.869 nan 8.190 nan 0.000 0.490 218 D N 3.544 123.935 120.400 -0.015 0.000 2.417 218 D HA 0.068 4.702 4.640 -0.010 0.000 0.250 218 D C 1.321 177.666 176.300 0.074 0.000 1.166 218 D CA 0.334 54.342 54.000 0.012 0.000 0.881 218 D CB 0.856 41.651 40.800 -0.008 0.000 1.164 218 D HN 0.683 nan 8.370 nan 0.000 0.467 219 K N 2.405 122.814 120.400 0.016 0.000 2.209 219 K HA -0.159 4.155 4.320 -0.010 0.000 0.204 219 K C 0.547 177.171 176.600 0.040 0.000 1.048 219 K CA 1.062 57.340 56.287 -0.015 0.000 0.940 219 K CB 0.178 32.460 32.500 -0.363 0.000 0.729 219 K HN 0.377 nan 8.250 nan 0.000 0.451 220 D N 1.250 121.658 120.400 0.013 0.000 2.271 220 D HA -0.046 4.588 4.640 -0.010 0.000 0.206 220 D C 1.552 177.875 176.300 0.038 0.000 0.967 220 D CA 0.769 54.782 54.000 0.021 0.000 0.867 220 D CB 0.208 41.009 40.800 0.002 0.000 0.960 220 D HN 0.428 nan 8.370 nan 0.000 0.509 221 E N -0.160 120.063 120.200 0.038 0.000 2.112 221 E HA -0.029 4.315 4.350 -0.010 0.000 0.190 221 E C 0.480 177.117 176.600 0.061 0.000 0.979 221 E CA 0.378 56.801 56.400 0.038 0.000 0.814 221 E CB 0.554 30.265 29.700 0.019 0.000 0.762 221 E HN -0.012 nan 8.360 nan 0.000 0.460 222 L N 1.324 122.597 121.223 0.085 0.000 2.594 222 L HA 0.208 4.542 4.340 -0.010 0.000 0.245 222 L C -2.200 174.781 176.870 0.185 0.000 1.460 222 L CA -1.644 53.262 54.840 0.109 0.000 0.865 222 L CB 1.314 43.395 42.059 0.036 0.000 1.131 222 L HN -0.179 nan 8.230 nan 0.000 0.506 223 P HA -0.207 nan 4.420 nan 0.000 0.218 223 P C 0.998 178.434 177.300 0.225 0.000 1.148 223 P CA 1.256 64.488 63.100 0.219 0.000 0.822 223 P CB 0.203 31.985 31.700 0.136 0.000 0.784 224 E N -0.183 120.129 120.200 0.187 0.000 2.209 224 E HA -0.245 4.099 4.350 -0.010 0.000 0.196 224 E C 2.042 178.730 176.600 0.147 0.000 0.993 224 E CA 1.023 57.535 56.400 0.187 0.000 0.819 224 E CB -1.514 28.320 29.700 0.223 0.000 0.745 224 E HN 0.269 nan 8.360 nan 0.000 0.477 225 Y N 1.058 121.283 120.300 -0.126 0.000 2.114 225 Y HA -0.294 4.249 4.550 -0.011 0.000 0.282 225 Y C 1.784 177.388 175.900 -0.493 0.000 1.165 225 Y CA 2.171 59.906 58.100 -0.608 0.000 1.148 225 Y CB -0.425 37.440 38.460 -0.991 0.000 0.972 225 Y HN -0.034 nan 8.280 nan 0.000 0.504 226 Y N -0.137 120.185 120.300 0.037 0.000 2.519 226 Y HA -0.021 4.523 4.550 -0.009 0.000 0.287 226 Y C 2.118 178.026 175.900 0.013 0.000 1.128 226 Y CA 1.008 59.126 58.100 0.031 0.000 1.282 226 Y CB -0.205 38.313 38.460 0.097 0.000 1.027 226 Y HN 0.215 nan 8.280 nan 0.000 0.551 227 E N -0.170 120.102 120.200 0.119 0.000 2.216 227 E HA -0.071 4.273 4.350 -0.010 0.000 0.192 227 E C 1.593 178.207 176.600 0.024 0.000 0.988 227 E CA 0.950 57.420 56.400 0.118 0.000 0.834 227 E CB 0.058 29.829 29.700 0.118 0.000 0.772 227 E HN 0.503 nan 8.360 nan 0.000 0.479 228 I N 0.022 120.500 120.570 -0.153 0.000 2.729 228 I HA -0.040 4.124 4.170 -0.010 0.000 0.256 228 I C 0.474 176.183 176.117 -0.679 0.000 1.115 228 I CA 0.172 61.296 61.300 -0.293 0.000 1.446 228 I CB 0.745 38.695 38.000 -0.083 0.000 1.176 228 I HN -0.194 nan 8.210 nan 0.000 0.446 229 V N 2.880 122.402 119.914 -0.653 0.000 2.372 229 V HA 0.050 4.164 4.120 -0.010 0.000 0.261 229 V C 0.909 176.777 176.094 -0.376 0.000 1.055 229 V CA -0.149 61.778 62.300 -0.623 0.000 0.930 229 V CB 0.109 31.398 31.823 -0.890 0.000 1.031 229 V HN 0.313 nan 8.190 nan 0.000 0.479 230 H N 1.720 120.762 119.070 -0.047 0.000 2.525 230 H HA 0.148 4.698 4.556 -0.010 0.000 0.275 230 H C 0.714 176.104 175.328 0.103 0.000 0.984 230 H CA 0.327 56.404 56.048 0.049 0.000 1.264 230 H CB 0.618 30.420 29.762 0.067 0.000 1.432 230 H HN 0.533 nan 8.280 nan 0.000 0.549 231 S N 2.463 118.260 115.700 0.161 0.000 2.060 231 S HA 0.277 4.741 4.470 -0.010 0.000 0.156 231 S C -2.367 172.312 174.600 0.133 0.000 1.690 231 S CA -0.993 57.312 58.200 0.174 0.000 1.238 231 S CB 1.640 64.952 63.200 0.187 0.000 1.150 231 S HN 0.128 nan 8.310 nan 0.000 0.437 235 L N 1.160 122.384 121.223 0.001 0.000 2.141 235 L HA -0.139 4.195 4.340 -0.010 0.000 0.209 235 L C 2.808 179.696 176.870 0.029 0.000 1.094 235 L CA 2.015 56.849 54.840 -0.010 0.000 0.763 235 L CB -0.343 41.735 42.059 0.031 0.000 0.908 235 L HN 0.968 nan 8.230 nan 0.000 0.437 236 S N 0.204 115.925 115.700 0.036 0.000 2.382 236 S HA -0.163 4.301 4.470 -0.010 0.000 0.228 236 S C 1.891 176.512 174.600 0.035 0.000 1.027 236 S CA 1.016 59.238 58.200 0.036 0.000 0.991 236 S CB -0.619 62.597 63.200 0.027 0.000 0.823 236 S HN 0.378 nan 8.310 nan 0.000 0.469 237 I N 1.390 121.979 120.570 0.032 0.000 2.202 237 I HA -0.101 4.062 4.170 -0.010 0.000 0.242 237 I C 2.484 178.640 176.117 0.064 0.000 1.091 237 I CA 0.888 62.208 61.300 0.033 0.000 1.368 237 I CB -0.511 37.508 38.000 0.032 0.000 1.058 237 I HN 0.190 nan 8.210 nan 0.000 0.410 238 V N 1.143 121.110 119.914 0.088 0.000 2.287 238 V HA -0.335 3.779 4.120 -0.010 0.000 0.248 238 V C 2.540 178.790 176.094 0.260 0.000 1.053 238 V CA 2.053 64.478 62.300 0.208 0.000 1.027 238 V CB -0.795 31.068 31.823 0.067 0.000 0.646 238 V HN 0.427 nan 8.190 nan 0.000 0.447 239 K N -0.177 120.315 120.400 0.155 0.000 2.032 239 K HA -0.304 4.010 4.320 -0.010 0.000 0.209 239 K C 2.326 178.973 176.600 0.077 0.000 1.048 239 K CA 2.075 58.438 56.287 0.125 0.000 0.927 239 K CB -0.155 32.393 32.500 0.080 0.000 0.712 239 K HN 0.391 nan 8.250 nan 0.000 0.441 240 Q N 1.244 121.072 119.800 0.047 0.000 2.061 240 Q HA -0.167 4.167 4.340 -0.010 0.000 0.204 240 Q C 1.684 177.670 176.000 -0.023 0.000 0.984 240 Q CA 2.018 57.826 55.803 0.007 0.000 0.846 240 Q CB -0.340 28.397 28.738 -0.003 0.000 0.902 240 Q HN 0.348 nan 8.270 nan 0.000 0.421 241 N N -0.011 118.661 118.700 -0.046 0.000 2.037 241 N HA -0.195 4.538 4.740 -0.010 0.000 0.196 241 N C 1.561 176.976 175.510 -0.159 0.000 1.034 241 N CA 1.493 54.411 53.050 -0.219 0.000 0.861 241 N CB -0.679 37.523 38.487 -0.475 0.000 1.039 241 N HN 0.279 nan 8.380 nan 0.000 0.427 242 L N 1.751 123.031 121.223 0.094 0.000 2.017 242 L HA -0.113 4.221 4.340 -0.010 0.000 0.208 242 L C 1.936 178.806 176.870 -0.000 0.000 1.073 242 L CA 1.708 56.627 54.840 0.131 0.000 0.745 242 L CB -0.742 41.383 42.059 0.111 0.000 0.894 242 L HN 0.186 nan 8.230 nan 0.000 0.432 243 E N -0.411 119.781 120.200 -0.013 0.000 2.130 243 E HA -0.236 4.108 4.350 -0.010 0.000 0.196 243 E C 2.053 178.630 176.600 -0.037 0.000 0.998 243 E CA 1.880 58.261 56.400 -0.032 0.000 0.806 243 E CB -0.306 29.380 29.700 -0.023 0.000 0.738 243 E HN 0.773 nan 8.360 nan 0.000 0.459 244 I N -4.254 116.290 120.570 -0.045 0.000 3.728 244 I HA 0.304 4.468 4.170 -0.010 0.000 0.307 244 I C 1.186 177.271 176.117 -0.052 0.000 1.276 244 I CA 0.628 61.898 61.300 -0.049 0.000 1.285 244 I CB 0.399 38.367 38.000 -0.053 0.000 1.038 244 I HN 0.133 nan 8.210 nan 0.000 0.445 245 G N 1.670 110.438 108.800 -0.053 0.000 2.131 245 G HA2 -0.219 3.735 3.960 -0.010 0.000 0.223 245 G HA3 -0.219 3.735 3.960 -0.010 0.000 0.223 245 G C 0.685 175.548 174.900 -0.062 0.000 0.990 245 G CA 0.264 45.342 45.100 -0.038 0.000 0.671 245 G HN 0.398 nan 8.290 nan 0.000 0.521 246 Q N -1.048 118.659 119.800 -0.155 0.000 2.291 246 Q HA 0.032 4.366 4.340 -0.010 0.000 0.205 246 Q C 0.291 176.153 176.000 -0.229 0.000 0.970 246 Q CA 0.860 56.522 55.803 -0.235 0.000 0.876 246 Q CB 0.039 28.560 28.738 -0.362 0.000 0.935 246 Q HN 0.685 nan 8.270 nan 0.000 0.455 247 Y N -0.263 120.067 120.300 0.051 0.000 2.350 247 Y HA 0.125 4.669 4.550 -0.010 0.000 0.340 247 Y C 1.401 177.347 175.900 0.076 0.000 1.006 247 Y CA -0.638 57.511 58.100 0.081 0.000 1.166 247 Y CB 1.318 39.850 38.460 0.121 0.000 1.168 247 Y HN -0.145 nan 8.280 nan 0.000 0.502 248 S N 2.807 118.657 115.700 0.251 0.000 2.362 248 S HA 0.082 4.546 4.470 -0.010 0.000 0.221 248 S C 0.395 175.120 174.600 0.208 0.000 1.032 248 S CA 0.891 59.200 58.200 0.182 0.000 0.973 248 S CB 0.072 63.367 63.200 0.159 0.000 0.849 248 S HN 0.630 nan 8.310 nan 0.000 0.465 249 K N -0.178 120.376 120.400 0.258 0.000 2.395 249 K HA 0.447 4.761 4.320 -0.010 0.000 0.247 249 K C 0.681 177.438 176.600 0.262 0.000 0.973 249 K CA -0.548 55.908 56.287 0.282 0.000 0.828 249 K CB 1.341 34.054 32.500 0.355 0.000 1.272 249 K HN 0.022 nan 8.250 nan 0.000 0.439 250 I N 0.679 121.414 120.570 0.275 0.000 2.145 250 I HA -0.352 3.811 4.170 -0.010 0.000 0.244 250 I C 1.573 177.743 176.117 0.087 0.000 1.075 250 I CA 1.870 63.280 61.300 0.183 0.000 1.332 250 I CB -0.191 37.968 38.000 0.265 0.000 1.033 250 I HN 0.599 nan 8.210 nan 0.000 0.410 251 Y N 0.960 121.353 120.300 0.156 0.000 2.439 251 Y HA -0.200 4.344 4.550 -0.011 0.000 0.292 251 Y C 2.252 178.146 175.900 -0.011 0.000 1.130 251 Y CA 0.988 59.129 58.100 0.068 0.000 1.254 251 Y CB -0.434 38.058 38.460 0.054 0.000 1.000 251 Y HN 0.250 nan 8.280 nan 0.000 0.554 252 D N -0.331 120.159 120.400 0.149 0.000 2.104 252 D HA -0.235 4.399 4.640 -0.010 0.000 0.194 252 D C 1.996 178.099 176.300 -0.328 0.000 0.994 252 D CA 1.374 55.410 54.000 0.059 0.000 0.830 252 D CB -0.765 40.190 40.800 0.259 0.000 0.959 252 D HN 0.354 nan 8.370 nan 0.000 0.452 253 F N 1.611 121.180 119.950 -0.634 0.000 2.102 253 F HA -0.112 4.409 4.527 -0.009 0.000 0.298 253 F C 2.223 177.677 175.800 -0.577 0.000 1.105 253 F CA 1.055 58.440 58.000 -1.024 0.000 1.239 253 F CB -0.381 38.241 39.000 -0.631 0.000 0.991 253 F HN -0.162 nan 8.300 nan 0.000 0.474 254 I N 0.223 120.487 120.570 -0.511 0.000 2.163 254 I HA -0.335 3.829 4.170 -0.010 0.000 0.243 254 I C 2.360 178.195 176.117 -0.470 0.000 1.085 254 I CA 0.938 61.968 61.300 -0.450 0.000 1.347 254 I CB -0.554 37.201 38.000 -0.408 0.000 1.044 254 I HN 0.187 nan 8.210 nan 0.000 0.408 255 I N 0.386 120.689 120.570 -0.444 0.000 2.226 255 I HA -0.197 3.967 4.170 -0.010 0.000 0.245 255 I C 1.159 176.869 176.117 -0.679 0.000 1.100 255 I CA 1.266 62.171 61.300 -0.658 0.000 1.374 255 I CB -1.339 36.329 38.000 -0.553 0.000 1.057 255 I HN 0.181 nan 8.210 nan 0.000 0.413 259 L N 1.026 122.140 121.223 -0.182 0.000 2.042 259 L HA -0.102 4.232 4.340 -0.010 0.000 0.210 259 L C 2.258 179.065 176.870 -0.105 0.000 1.076 259 L CA 2.060 56.918 54.840 0.030 0.000 0.749 259 L CB -0.378 41.688 42.059 0.011 0.000 0.893 259 L HN 0.073 nan 8.230 nan 0.000 0.432 260 V N -0.221 119.481 119.914 -0.354 0.000 2.255 260 V HA -0.329 3.785 4.120 -0.010 0.000 0.247 260 V C 2.347 178.296 176.094 -0.241 0.000 1.051 260 V CA 2.398 64.482 62.300 -0.359 0.000 1.018 260 V CB -0.853 30.557 31.823 -0.689 0.000 0.641 260 V HN 0.395 nan 8.190 nan 0.000 0.445 261 F N -0.214 119.623 119.950 -0.188 0.000 2.146 261 F HA -0.093 4.428 4.527 -0.011 0.000 0.298 261 F C 2.597 178.237 175.800 -0.266 0.000 1.096 261 F CA 0.777 58.595 58.000 -0.304 0.000 1.275 261 F CB -1.223 37.539 39.000 -0.397 0.000 1.008 261 F HN 0.112 nan 8.300 nan 0.000 0.480 262 Q N 0.610 120.425 119.800 0.024 0.000 2.170 262 Q HA -0.156 4.178 4.340 -0.010 0.000 0.203 262 Q C 1.811 177.836 176.000 0.041 0.000 0.976 262 Q CA 1.244 57.068 55.803 0.035 0.000 0.858 262 Q CB -1.109 27.705 28.738 0.127 0.000 0.907 262 Q HN 0.595 nan 8.270 nan 0.000 0.433 263 N N 0.400 119.132 118.700 0.054 0.000 2.223 263 N HA -0.133 4.601 4.740 -0.010 0.000 0.185 263 N C 1.645 177.240 175.510 0.142 0.000 1.016 263 N CA 0.825 53.915 53.050 0.066 0.000 0.863 263 N CB -0.016 38.513 38.487 0.071 0.000 0.983 263 N HN 0.229 nan 8.380 nan 0.000 0.429 264 A N 0.746 123.670 122.820 0.174 0.000 1.969 264 A HA -0.144 4.170 4.320 -0.010 0.000 0.218 264 A C 1.529 179.245 177.584 0.220 0.000 1.169 264 A CA 1.175 53.361 52.037 0.249 0.000 0.635 264 A CB -0.486 18.727 19.000 0.355 0.000 0.810 264 A HN 0.298 nan 8.150 nan 0.000 0.445 265 H N -0.368 118.711 119.070 0.015 0.000 2.457 265 H HA 0.047 4.597 4.556 -0.009 0.000 0.294 265 H C 1.905 177.338 175.328 0.175 0.000 1.064 265 H CA 1.215 57.205 56.048 -0.097 0.000 1.330 265 H CB -0.210 29.403 29.762 -0.247 0.000 1.395 265 H HN 0.526 nan 8.280 nan 0.000 0.541 266 I N -0.778 119.926 120.570 0.222 0.000 2.277 266 I HA -0.211 3.953 4.170 -0.010 0.000 0.243 266 I C 2.214 178.406 176.117 0.125 0.000 1.094 266 I CA 0.795 62.163 61.300 0.113 0.000 1.393 266 I CB -0.203 37.798 38.000 0.001 0.000 1.078 266 I HN 0.035 nan 8.210 nan 0.000 0.417 267 F N 1.535 121.494 119.950 0.015 0.000 2.163 267 F HA 0.027 4.550 4.527 -0.006 0.000 0.297 267 F C 1.242 177.113 175.800 0.118 0.000 1.094 267 F CA 0.880 58.876 58.000 -0.006 0.000 1.290 267 F CB -0.065 38.911 39.000 -0.040 0.000 1.017 267 F HN -0.006 nan 8.300 nan 0.000 0.483 268 N N 1.093 119.892 118.700 0.165 0.000 2.492 268 N HA 0.060 4.794 4.740 -0.010 0.000 0.289 268 N C -1.223 174.419 175.510 0.222 0.000 1.133 268 N CA -0.408 52.724 53.050 0.137 0.000 0.961 268 N CB 0.974 39.649 38.487 0.314 0.000 1.186 268 N HN 0.102 nan 8.380 nan 0.000 0.493 269 D N 0.537 120.971 120.400 0.058 0.000 2.414 269 D HA 0.103 4.737 4.640 -0.010 0.000 0.242 269 D C -1.489 174.606 176.300 -0.341 0.000 1.129 269 D CA -1.366 52.589 54.000 -0.075 0.000 0.885 269 D CB 1.099 41.826 40.800 -0.122 0.000 1.198 269 D HN 0.201 nan 8.370 nan 0.000 0.437 270 P HA -0.187 nan 4.420 nan 0.000 0.218 270 P C 0.952 177.870 177.300 -0.637 0.000 1.146 270 P CA 1.173 63.434 63.100 -1.398 0.000 0.820 270 P CB 0.031 31.180 31.700 -0.918 0.000 0.778 271 S N -1.648 113.841 115.700 -0.351 0.000 2.489 271 S HA 0.147 4.611 4.470 -0.010 0.000 0.228 271 S C 1.117 175.675 174.600 -0.071 0.000 0.995 271 S CA 0.076 58.171 58.200 -0.175 0.000 0.934 271 S CB -0.889 62.223 63.200 -0.147 0.000 0.771 271 S HN 0.106 nan 8.310 nan 0.000 0.522 272 A N 1.450 124.249 122.820 -0.034 0.000 2.477 272 A HA 0.530 4.844 4.320 -0.010 0.000 0.246 272 A C 1.193 178.855 177.584 0.129 0.000 1.078 272 A CA -0.430 51.644 52.037 0.062 0.000 0.770 272 A CB -0.114 18.950 19.000 0.106 0.000 1.011 272 A HN 0.477 nan 8.150 nan 0.000 0.494 273 L N 2.394 123.677 121.223 0.100 0.000 2.043 273 L HA -0.221 4.112 4.340 -0.010 0.000 0.212 273 L C 2.354 179.323 176.870 0.164 0.000 1.075 273 L CA 1.790 56.696 54.840 0.111 0.000 0.752 273 L CB -0.364 41.737 42.059 0.070 0.000 0.891 273 L HN 0.908 nan 8.230 nan 0.000 0.432 274 I N -1.601 119.068 120.570 0.166 0.000 2.454 274 I HA -0.358 3.806 4.170 -0.010 0.000 0.254 274 I C 2.398 178.711 176.117 0.326 0.000 1.156 274 I CA 1.163 62.580 61.300 0.194 0.000 1.433 274 I CB 0.030 38.080 38.000 0.084 0.000 1.082 274 I HN 0.232 nan 8.210 nan 0.000 0.432 275 Y N 1.615 122.044 120.300 0.214 0.000 2.163 275 Y HA -0.328 4.219 4.550 -0.006 0.000 0.288 275 Y C 2.604 178.689 175.900 0.307 0.000 1.136 275 Y CA 2.204 60.487 58.100 0.306 0.000 1.147 275 Y CB -0.167 38.432 38.460 0.232 0.000 0.987 275 Y HN 0.042 nan 8.280 nan 0.000 0.509 276 K N 0.113 120.777 120.400 0.439 0.000 2.044 276 K HA -0.245 4.069 4.320 -0.010 0.000 0.210 276 K C 1.574 178.283 176.600 0.181 0.000 1.049 276 K CA 2.234 58.689 56.287 0.281 0.000 0.927 276 K CB -0.327 32.281 32.500 0.180 0.000 0.713 276 K HN 0.308 nan 8.250 nan 0.000 0.443 277 D N 0.269 120.780 120.400 0.185 0.000 2.144 277 D HA -0.139 4.495 4.640 -0.010 0.000 0.199 277 D C 1.766 178.078 176.300 0.020 0.000 0.984 277 D CA 1.313 55.400 54.000 0.145 0.000 0.834 277 D CB -0.237 40.722 40.800 0.266 0.000 0.955 277 D HN 0.405 nan 8.370 nan 0.000 0.465 278 A N 0.267 123.130 122.820 0.070 0.000 1.902 278 A HA -0.168 4.146 4.320 -0.010 0.000 0.217 278 A C 2.365 179.752 177.584 -0.329 0.000 1.181 278 A CA 2.059 53.935 52.037 -0.268 0.000 0.623 278 A CB -0.881 17.921 19.000 -0.330 0.000 0.818 278 A HN 0.214 nan 8.150 nan 0.000 0.443 279 T N -0.136 114.393 114.554 -0.042 0.000 2.674 279 T HA -0.127 4.217 4.350 -0.010 0.000 0.265 279 T C 2.048 176.720 174.700 -0.047 0.000 1.039 279 T CA 1.992 64.135 62.100 0.072 0.000 1.150 279 T CB -0.656 68.319 68.868 0.177 0.000 0.864 279 T HN 0.558 nan 8.240 nan 0.000 0.427 280 T N 2.542 117.062 114.554 -0.057 0.000 2.684 280 T HA -0.015 4.329 4.350 -0.010 0.000 0.267 280 T C 1.997 176.605 174.700 -0.154 0.000 1.036 280 T CA 1.012 63.068 62.100 -0.074 0.000 1.148 280 T CB -0.520 68.313 68.868 -0.058 0.000 0.863 280 T HN 0.230 nan 8.240 nan 0.000 0.436 281 L N 0.547 121.550 121.223 -0.367 0.000 2.093 281 L HA -0.107 4.226 4.340 -0.010 0.000 0.208 281 L C 2.955 179.394 176.870 -0.718 0.000 1.085 281 L CA 1.137 55.597 54.840 -0.632 0.000 0.755 281 L CB -1.062 40.295 42.059 -1.169 0.000 0.904 281 L HN 0.289 nan 8.230 nan 0.000 0.435 282 T N -0.218 113.919 114.554 -0.694 0.000 2.635 282 T HA -0.179 4.165 4.350 -0.010 0.000 0.267 282 T C 1.703 176.417 174.700 0.024 0.000 1.040 282 T CA 1.701 63.680 62.100 -0.201 0.000 1.156 282 T CB -0.264 68.595 68.868 -0.015 0.000 0.863 282 T HN 0.310 nan 8.240 nan 0.000 0.430 283 N N 0.201 118.912 118.700 0.018 0.000 2.142 283 N HA -0.067 4.667 4.740 -0.010 0.000 0.186 283 N C 1.577 177.183 175.510 0.161 0.000 1.023 283 N CA 0.942 54.047 53.050 0.091 0.000 0.852 283 N CB -0.559 37.971 38.487 0.072 0.000 0.998 283 N HN 0.427 nan 8.380 nan 0.000 0.424 284 Y N 0.671 120.975 120.300 0.006 0.000 2.163 284 Y HA -0.143 4.400 4.550 -0.010 0.000 0.288 284 Y C 2.228 178.241 175.900 0.188 0.000 1.136 284 Y CA 1.002 59.144 58.100 0.069 0.000 1.147 284 Y CB -0.707 37.753 38.460 0.000 0.000 0.987 284 Y HN -0.042 nan 8.280 nan 0.000 0.509 285 F N 1.083 121.002 119.950 -0.052 0.000 2.095 285 F HA -0.259 4.261 4.527 -0.010 0.000 0.298 285 F C 2.035 177.792 175.800 -0.071 0.000 1.104 285 F CA 2.324 60.278 58.000 -0.077 0.000 1.232 285 F CB -0.996 38.029 39.000 0.041 0.000 0.987 285 F HN 0.125 nan 8.300 nan 0.000 0.475 286 N N -1.569 117.105 118.700 -0.044 0.000 2.166 286 N HA -0.276 4.458 4.740 -0.010 0.000 0.186 286 N C 1.871 177.307 175.510 -0.123 0.000 1.019 286 N CA 1.232 54.210 53.050 -0.120 0.000 0.856 286 N CB -0.487 38.026 38.487 0.043 0.000 0.993 286 N HN 0.434 nan 8.380 nan 0.000 0.426 287 Y N 1.849 122.058 120.300 -0.151 0.000 2.145 287 Y HA -0.161 4.383 4.550 -0.010 0.000 0.286 287 Y C 1.950 177.712 175.900 -0.230 0.000 1.145 287 Y CA 1.332 59.349 58.100 -0.137 0.000 1.148 287 Y CB -0.365 38.053 38.460 -0.071 0.000 0.981 287 Y HN 0.002 nan 8.280 nan 0.000 0.507 288 L N -0.384 120.617 121.223 -0.370 0.000 2.012 288 L HA -0.276 4.058 4.340 -0.010 0.000 0.210 288 L C 2.401 178.917 176.870 -0.590 0.000 1.073 288 L CA 1.142 55.698 54.840 -0.474 0.000 0.748 288 L CB -0.662 41.188 42.059 -0.347 0.000 0.891 288 L HN 0.312 nan 8.230 nan 0.000 0.431 289 I N -0.498 119.712 120.570 -0.600 0.000 2.113 289 I HA -0.252 3.912 4.170 -0.010 0.000 0.238 289 I C 2.700 178.729 176.117 -0.148 0.000 1.070 289 I CA 1.499 62.511 61.300 -0.480 0.000 1.332 289 I CB -1.213 36.427 38.000 -0.600 0.000 1.044 289 I HN 0.380 nan 8.210 nan 0.000 0.402 290 Q N 0.714 120.433 119.800 -0.136 0.000 2.079 290 Q HA -0.125 4.209 4.340 -0.010 0.000 0.200 290 Q C 2.083 178.011 176.000 -0.120 0.000 0.974 290 Q CA 1.243 57.030 55.803 -0.028 0.000 0.840 290 Q CB -0.183 28.528 28.738 -0.046 0.000 0.898 290 Q HN 0.447 nan 8.270 nan 0.000 0.430 291 K N 0.120 120.322 120.400 -0.330 0.000 2.334 291 K HA 0.117 4.431 4.320 -0.010 0.000 0.195 291 K C 1.507 177.916 176.600 -0.318 0.000 1.045 291 K CA 0.484 56.547 56.287 -0.374 0.000 1.004 291 K CB 0.645 32.738 32.500 -0.679 0.000 0.837 291 K HN 0.299 nan 8.250 nan 0.000 0.510 292 E N -0.735 119.250 120.200 -0.359 0.000 2.419 292 E HA 0.077 4.421 4.350 -0.010 0.000 0.197 292 E C 1.596 178.053 176.600 -0.238 0.000 0.920 292 E CA -0.112 56.160 56.400 -0.213 0.000 1.085 292 E CB -0.202 29.444 29.700 -0.089 0.000 1.084 292 E HN 0.031 nan 8.360 nan 0.000 0.490 293 F N 1.617 121.119 119.950 -0.747 0.000 2.031 293 F HA -0.188 4.333 4.527 -0.010 0.000 0.295 293 F C 1.950 177.526 175.800 -0.373 0.000 1.133 293 F CA 1.528 59.051 58.000 -0.795 0.000 1.188 293 F CB -0.333 37.975 39.000 -1.154 0.000 0.974 293 F HN -0.100 nan 8.300 nan 0.000 0.473 294 F N 0.704 120.401 119.950 -0.423 0.000 2.126 294 F HA -0.081 4.440 4.527 -0.010 0.000 0.299 294 F C -0.407 175.225 175.800 -0.281 0.000 1.096 294 F CA 1.582 59.338 58.000 -0.406 0.000 1.255 294 F CB -2.397 36.515 39.000 -0.146 0.000 0.997 294 F HN 0.056 nan 8.300 nan 0.000 0.479 295 P HA -0.205 nan 4.420 nan 0.000 0.216 295 P C 1.508 178.769 177.300 -0.065 0.000 1.150 295 P CA 1.738 64.817 63.100 -0.035 0.000 0.837 295 P CB -0.083 31.594 31.700 -0.037 0.000 0.786 296 E N -0.189 119.951 120.200 -0.100 0.000 2.077 296 E HA -0.163 4.181 4.350 -0.010 0.000 0.193 296 E C 1.892 178.415 176.600 -0.130 0.000 0.989 296 E CA 0.929 57.285 56.400 -0.073 0.000 0.800 296 E CB -0.548 29.158 29.700 0.010 0.000 0.746 296 E HN 0.131 nan 8.360 nan 0.000 0.452 297 L N 0.633 121.701 121.223 -0.259 0.000 2.046 297 L HA -0.224 4.110 4.340 -0.010 0.000 0.208 297 L C 2.936 179.725 176.870 -0.136 0.000 1.077 297 L CA 1.663 56.352 54.840 -0.251 0.000 0.747 297 L CB -0.603 41.235 42.059 -0.367 0.000 0.896 297 L HN 0.354 nan 8.230 nan 0.000 0.432 298 Q N 0.221 119.977 119.800 -0.072 0.000 2.084 298 Q HA -0.277 4.057 4.340 -0.010 0.000 0.202 298 Q C 1.830 177.807 176.000 -0.038 0.000 0.978 298 Q CA 2.195 57.980 55.803 -0.031 0.000 0.844 298 Q CB 0.007 28.747 28.738 0.003 0.000 0.898 298 Q HN 0.410 nan 8.270 nan 0.000 0.426 299 D N 0.025 120.402 120.400 -0.039 0.000 2.092 299 D HA -0.179 4.455 4.640 -0.010 0.000 0.193 299 D C 1.959 178.238 176.300 -0.036 0.000 0.994 299 D CA 1.380 55.362 54.000 -0.029 0.000 0.828 299 D CB -0.240 40.547 40.800 -0.022 0.000 0.963 299 D HN 0.343 nan 8.370 nan 0.000 0.450 300 L N -0.069 121.124 121.223 -0.051 0.000 2.083 300 L HA -0.136 4.198 4.340 -0.010 0.000 0.209 300 L C 2.344 179.177 176.870 -0.060 0.000 1.083 300 L CA 1.084 55.892 54.840 -0.052 0.000 0.752 300 L CB -0.620 41.402 42.059 -0.061 0.000 0.899 300 L HN 0.134 nan 8.230 nan 0.000 0.433 301 N N 0.469 119.123 118.700 -0.077 0.000 2.084 301 N HA -0.202 4.532 4.740 -0.010 0.000 0.190 301 N C 1.736 177.219 175.510 -0.046 0.000 1.030 301 N CA 1.446 54.450 53.050 -0.078 0.000 0.849 301 N CB 0.039 38.465 38.487 -0.102 0.000 1.012 301 N HN 0.291 nan 8.380 nan 0.000 0.423 302 E N -0.367 119.814 120.200 -0.033 0.000 2.153 302 E HA -0.097 4.247 4.350 -0.010 0.000 0.194 302 E C 1.472 178.061 176.600 -0.018 0.000 0.988 302 E CA 0.795 57.183 56.400 -0.019 0.000 0.811 302 E CB 0.015 29.708 29.700 -0.012 0.000 0.746 302 E HN 0.372 nan 8.360 nan 0.000 0.466 303 R N -0.448 120.039 120.500 -0.022 0.000 2.310 303 R HA 0.097 4.430 4.340 -0.010 0.000 0.202 303 R C 0.882 177.170 176.300 -0.020 0.000 0.933 303 R CA 0.476 56.565 56.100 -0.018 0.000 1.054 303 R CB 0.522 30.812 30.300 -0.017 0.000 0.985 303 R HN 0.189 nan 8.270 nan 0.000 0.489 304 G N 1.916 110.700 108.800 -0.026 0.000 2.198 304 G HA2 -0.292 3.661 3.960 -0.010 0.000 0.260 304 G HA3 -0.292 3.661 3.960 -0.010 0.000 0.260 304 G C 0.353 175.234 174.900 -0.030 0.000 1.025 304 G CA 0.367 45.450 45.100 -0.027 0.000 0.769 304 G HN 0.475 nan 8.290 nan 0.000 0.507 305 E N -1.116 119.062 120.200 -0.036 0.000 2.481 305 E HA 0.429 4.773 4.350 -0.010 0.000 0.198 305 E C 0.744 177.317 176.600 -0.045 0.000 1.027 305 E CA 0.088 56.468 56.400 -0.034 0.000 0.900 305 E CB 0.910 30.593 29.700 -0.028 0.000 0.993 305 E HN 0.646 nan 8.360 nan 0.000 0.482 306 I N 0.733 121.265 120.570 -0.063 0.000 2.775 306 I HA 0.208 4.372 4.170 -0.010 0.000 0.295 306 I C -1.818 174.235 176.117 -0.106 0.000 1.287 306 I CA -0.902 60.347 61.300 -0.085 0.000 1.029 306 I CB 2.125 40.060 38.000 -0.109 0.000 1.282 306 I HN -0.219 nan 8.210 nan 0.000 0.426 307 N N 7.750 126.385 118.700 -0.109 0.000 2.426 307 N HA 0.453 5.187 4.740 -0.010 0.000 0.257 307 N C -1.225 174.162 175.510 -0.205 0.000 1.002 307 N CA -0.163 52.813 53.050 -0.122 0.000 0.942 307 N CB 1.598 40.037 38.487 -0.079 0.000 1.112 307 N HN 0.438 nan 8.380 nan 0.000 0.499 308 L N 2.817 123.863 121.223 -0.294 0.000 2.280 308 L HA 0.391 4.725 4.340 -0.010 0.000 0.287 308 L C 0.646 177.280 176.870 -0.394 0.000 1.023 308 L CA -0.509 53.993 54.840 -0.564 0.000 0.819 308 L CB 0.730 42.199 42.059 -0.984 0.000 1.212 308 L HN 0.518 nan 8.230 nan 0.000 0.420 309 E N 2.506 122.518 120.200 -0.314 0.000 2.423 309 E HA 0.675 5.019 4.350 -0.010 0.000 0.269 309 E C -1.525 174.943 176.600 -0.220 0.000 0.948 309 E CA -0.850 55.459 56.400 -0.151 0.000 0.802 309 E CB 2.284 31.969 29.700 -0.025 0.000 1.339 309 E HN 0.156 nan 8.360 nan 0.000 0.445 310 F N 0.114 120.158 119.950 0.157 0.000 2.563 310 F HA 0.287 4.808 4.527 -0.010 0.000 0.316 310 F C -0.594 175.198 175.800 -0.013 0.000 1.076 310 F CA -0.940 57.127 58.000 0.112 0.000 0.921 310 F CB 2.104 41.142 39.000 0.064 0.000 1.209 310 F HN 0.429 nan 8.300 nan 0.000 0.462 311 D N 1.696 122.177 120.400 0.135 0.000 2.427 311 D HA 0.254 4.888 4.640 -0.010 0.000 0.226 311 D C -0.082 176.037 176.300 -0.302 0.000 1.076 311 D CA -0.360 53.641 54.000 0.001 0.000 0.849 311 D CB 0.950 41.786 40.800 0.060 0.000 1.052 311 D HN 0.488 nan 8.370 nan 0.000 0.515 312 K N 3.130 123.267 120.400 -0.439 0.000 2.458 312 K HA 0.061 4.375 4.320 -0.010 0.000 0.194 312 K C 0.419 176.775 176.600 -0.408 0.000 1.024 312 K CA -0.512 55.172 56.287 -1.004 0.000 1.108 312 K CB -0.012 32.095 32.500 -0.655 0.000 0.846 312 K HN 0.381 nan 8.250 nan 0.000 0.518 313 F N 3.210 123.019 119.950 -0.235 0.000 2.580 313 F HA -0.191 4.329 4.527 -0.010 0.000 0.398 313 F C 0.587 176.426 175.800 0.064 0.000 1.023 313 F CA 0.936 58.907 58.000 -0.048 0.000 1.188 313 F CB -0.024 38.974 39.000 -0.002 0.000 1.005 313 F HN 0.331 nan 8.300 nan 0.000 0.546 314 E N 3.042 122.969 120.200 -0.456 0.000 3.547 314 E HA -0.334 4.010 4.350 -0.010 0.000 0.300 314 E C 1.104 177.778 176.600 0.124 0.000 0.857 314 E CA 0.699 56.944 56.400 -0.259 0.000 1.039 314 E CB -1.341 28.171 29.700 -0.314 0.000 1.524 314 E HN 0.626 nan 8.360 nan 0.000 0.457 315 F N 0.563 120.495 119.950 -0.031 0.000 2.115 315 F HA -0.166 4.355 4.527 -0.010 0.000 0.300 315 F C 1.827 177.633 175.800 0.010 0.000 1.092 315 F CA 2.036 60.044 58.000 0.014 0.000 1.245 315 F CB -0.040 38.950 39.000 -0.018 0.000 0.995 315 F HN 0.039 nan 8.300 nan 0.000 0.481 316 E N -0.196 120.063 120.200 0.098 0.000 2.989 316 E HA 0.041 4.385 4.350 -0.010 0.000 0.207 316 E C 1.165 177.573 176.600 -0.320 0.000 0.989 316 E CA -0.142 56.179 56.400 -0.132 0.000 1.186 316 E CB -0.111 29.479 29.700 -0.183 0.000 1.141 316 E HN 0.318 nan 8.360 nan 0.000 0.454 317 N N 0.665 119.232 118.700 -0.222 0.000 2.205 317 N HA -0.289 4.445 4.740 -0.010 0.000 0.186 317 N C 1.731 176.859 175.510 -0.636 0.000 1.015 317 N CA 1.555 54.407 53.050 -0.329 0.000 0.862 317 N CB -0.737 37.641 38.487 -0.182 0.000 0.986 317 N HN 0.500 nan 8.380 nan 0.000 0.429 318 Y N -0.279 119.498 120.300 -0.872 0.000 2.421 318 Y HA 0.197 4.741 4.550 -0.010 0.000 0.292 318 Y C 2.082 177.752 175.900 -0.383 0.000 1.136 318 Y CA 0.321 57.791 58.100 -1.050 0.000 1.255 318 Y CB -0.521 37.505 38.460 -0.724 0.000 0.991 318 Y HN -0.026 nan 8.280 nan 0.000 0.552 319 L N 0.897 121.551 121.223 -0.948 0.000 2.056 319 L HA 0.039 4.373 4.340 -0.010 0.000 0.207 319 L C 1.900 178.600 176.870 -0.283 0.000 1.078 319 L CA 0.581 55.059 54.840 -0.603 0.000 0.749 319 L CB -1.038 40.661 42.059 -0.600 0.000 0.901 319 L HN 0.483 nan 8.230 nan 0.000 0.433 320 A N 0.000 122.665 122.820 -0.259 0.000 2.254 320 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 320 A CA 0.000 51.953 52.037 -0.140 0.000 0.836 320 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 320 A HN 0.000 nan 8.150 nan 0.000 0.486