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 3dzf_1_B DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFD TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VEVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQcVKNPEDS DATA SEQUENCE Sc 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 45 R HA 0.000 nan 4.340 nan 0.000 0.208 45 R C 0.000 176.258 176.300 -0.071 0.000 0.893 45 R CA 0.000 55.816 56.100 -0.473 0.000 0.921 45 R CB 0.000 29.990 30.300 -0.517 0.000 0.687 46 W N 1.991 123.291 121.300 0.001 0.000 2.862 46 W HA 0.359 5.020 4.660 0.002 0.000 0.426 46 W C 0.041 176.560 176.519 -0.000 0.000 0.950 46 W CA -0.722 56.625 57.345 0.003 0.000 2.150 46 W CB 0.373 29.834 29.460 0.002 0.000 1.161 46 W HN 0.379 nan 8.180 nan 0.000 0.696 47 R N 0.403 120.694 120.500 -0.350 0.000 2.745 47 R HA 0.210 4.551 4.340 0.002 0.000 0.290 47 R C -0.677 175.464 176.300 -0.265 0.000 1.260 47 R CA -0.571 55.366 56.100 -0.272 0.000 1.045 47 R CB 0.758 30.849 30.300 -0.348 0.000 1.257 47 R HN -0.086 nan 8.270 nan 0.000 0.400 48 Q N 1.919 121.630 119.800 -0.149 0.000 2.312 48 Q HA 0.186 4.528 4.340 0.002 0.000 0.236 48 Q C 0.537 176.417 176.000 -0.200 0.000 0.965 48 Q CA -0.127 55.595 55.803 -0.134 0.000 0.894 48 Q CB 1.516 30.233 28.738 -0.035 0.000 1.225 48 Q HN 0.665 nan 8.270 nan 0.000 0.478 49 T N 0.533 114.916 114.554 -0.286 0.000 2.665 49 T HA -0.153 4.199 4.350 0.002 0.000 0.268 49 T C 0.170 174.517 174.700 -0.587 0.000 1.035 49 T CA 1.519 63.279 62.100 -0.568 0.000 1.151 49 T CB -0.048 68.279 68.868 -0.902 0.000 0.862 49 T HN 0.472 nan 8.240 nan 0.000 0.438 50 W N -0.722 120.553 121.300 -0.041 0.000 2.804 50 W HA 0.522 5.183 4.660 0.002 0.000 0.352 50 W C 1.135 177.640 176.519 -0.024 0.000 1.153 50 W CA -0.918 56.408 57.345 -0.032 0.000 1.119 50 W CB 1.128 30.566 29.460 -0.037 0.000 1.448 50 W HN -0.312 nan 8.180 nan 0.000 0.600 51 S N -0.037 115.832 115.700 0.282 0.000 2.535 51 S HA 0.209 4.680 4.470 0.002 0.000 0.214 51 S C 0.456 175.122 174.600 0.110 0.000 0.980 51 S CA -0.082 58.206 58.200 0.146 0.000 0.907 51 S CB -0.007 63.265 63.200 0.119 0.000 0.790 51 S HN 0.529 nan 8.310 nan 0.000 0.510 52 G N 2.661 111.526 108.800 0.109 0.000 2.491 52 G HA2 0.561 4.522 3.960 0.002 0.000 0.327 52 G HA3 0.561 4.522 3.960 0.002 0.000 0.327 52 G C -2.990 171.938 174.900 0.046 0.000 1.189 52 G CA -1.798 43.333 45.100 0.050 0.000 0.956 52 G HN -0.007 nan 8.290 nan 0.000 0.491 53 P HA 0.166 nan 4.420 nan 0.000 0.269 53 P C 0.619 177.926 177.300 0.012 0.000 1.215 53 P CA 0.058 63.175 63.100 0.029 0.000 0.780 53 P CB 0.864 32.579 31.700 0.025 0.000 0.898 54 G N 1.065 109.888 108.800 0.038 0.000 2.588 54 G HA2 0.253 4.215 3.960 0.002 0.000 0.281 54 G HA3 0.253 4.215 3.960 0.002 0.000 0.281 54 G C -0.440 174.447 174.900 -0.021 0.000 1.236 54 G CA -0.374 44.738 45.100 0.021 0.000 0.969 54 G HN 0.442 nan 8.290 nan 0.000 0.504 55 T N 1.172 115.661 114.554 -0.107 0.000 2.908 55 T HA 0.197 4.548 4.350 0.002 0.000 0.301 55 T C 0.826 175.577 174.700 0.085 0.000 1.019 55 T CA 0.347 62.343 62.100 -0.174 0.000 1.152 55 T CB 0.171 68.767 68.868 -0.452 0.000 0.966 55 T HN 0.502 nan 8.240 nan 0.000 0.540 56 T N 4.688 119.310 114.554 0.115 0.000 2.905 56 T HA 0.071 4.422 4.350 0.002 0.000 0.299 56 T C 0.799 175.703 174.700 0.341 0.000 1.024 56 T CA -0.283 61.953 62.100 0.226 0.000 1.151 56 T CB 0.035 69.060 68.868 0.263 0.000 0.987 56 T HN 0.603 nan 8.240 nan 0.000 0.535 57 K N 2.752 123.306 120.400 0.256 0.000 2.485 57 K HA 0.125 4.446 4.320 0.002 0.000 0.277 57 K C 0.374 177.079 176.600 0.174 0.000 0.990 57 K CA -0.354 56.049 56.287 0.194 0.000 0.994 57 K CB 0.315 32.853 32.500 0.064 0.000 0.906 57 K HN 0.616 nan 8.250 nan 0.000 0.488 58 R N 0.132 120.709 120.500 0.128 0.000 3.875 58 R HA -0.249 4.093 4.340 0.002 0.000 0.321 58 R C 0.629 176.994 176.300 0.108 0.000 1.196 58 R CA 0.748 56.893 56.100 0.074 0.000 0.868 58 R CB -2.362 27.939 30.300 0.002 0.000 1.333 58 R HN 0.773 nan 8.270 nan 0.000 0.522 59 F N 1.982 121.995 119.950 0.105 0.000 2.063 59 F HA -0.187 4.341 4.527 0.002 0.000 0.298 59 F C -0.665 174.998 175.800 -0.227 0.000 1.105 59 F CA 2.247 60.246 58.000 -0.002 0.000 1.215 59 F CB -0.762 38.293 39.000 0.091 0.000 0.972 59 F HN 0.008 nan 8.300 nan 0.000 0.483 60 P HA -0.161 nan 4.420 nan 0.000 0.215 60 P C 1.275 178.031 177.300 -0.907 0.000 1.157 60 P CA 2.223 64.709 63.100 -1.022 0.000 0.868 60 P CB -0.080 31.281 31.700 -0.566 0.000 0.788 61 E N -0.957 118.960 120.200 -0.473 0.000 2.077 61 E HA -0.130 4.221 4.350 0.002 0.000 0.193 61 E C 2.026 178.432 176.600 -0.324 0.000 0.989 61 E CA 1.642 57.837 56.400 -0.343 0.000 0.800 61 E CB -1.626 27.959 29.700 -0.191 0.000 0.746 61 E HN 0.203 nan 8.360 nan 0.000 0.452 62 T N 0.549 114.922 114.554 -0.301 0.000 2.684 62 T HA -0.157 4.194 4.350 0.002 0.000 0.267 62 T C 2.040 176.544 174.700 -0.328 0.000 1.036 62 T CA 1.457 63.406 62.100 -0.252 0.000 1.148 62 T CB -0.440 68.311 68.868 -0.194 0.000 0.863 62 T HN -0.030 nan 8.240 nan 0.000 0.436 63 V N 1.334 120.907 119.914 -0.569 0.000 2.287 63 V HA -0.128 3.994 4.120 0.002 0.000 0.248 63 V C 2.425 178.342 176.094 -0.294 0.000 1.053 63 V CA 1.413 63.406 62.300 -0.511 0.000 1.027 63 V CB -0.705 30.625 31.823 -0.822 0.000 0.646 63 V HN 0.303 nan 8.190 nan 0.000 0.447 64 L N 0.594 121.579 121.223 -0.396 0.000 2.042 64 L HA -0.132 4.209 4.340 0.002 0.000 0.210 64 L C 2.439 179.245 176.870 -0.107 0.000 1.076 64 L CA 2.394 57.100 54.840 -0.223 0.000 0.749 64 L CB -0.818 41.054 42.059 -0.312 0.000 0.893 64 L HN 0.247 nan 8.230 nan 0.000 0.432 65 A N -0.787 121.961 122.820 -0.120 0.000 1.930 65 A HA -0.184 4.137 4.320 0.002 0.000 0.217 65 A C 2.384 179.990 177.584 0.037 0.000 1.175 65 A CA 1.496 53.507 52.037 -0.042 0.000 0.627 65 A CB -0.501 18.466 19.000 -0.055 0.000 0.815 65 A HN 0.464 nan 8.150 nan 0.000 0.443 66 R N -1.127 119.393 120.500 0.034 0.000 2.091 66 R HA -0.190 4.151 4.340 0.002 0.000 0.238 66 R C 2.372 178.853 176.300 0.302 0.000 1.136 66 R CA 1.572 57.789 56.100 0.195 0.000 0.959 66 R CB -0.900 29.425 30.300 0.043 0.000 0.856 66 R HN 0.673 nan 8.270 nan 0.000 0.437 67 c N 0.212 118.906 118.600 0.157 0.000 2.446 67 c HA -0.028 4.543 4.570 0.002 0.000 0.277 67 c C 2.627 176.808 174.090 0.153 0.000 1.275 67 c CA 0.477 56.898 56.329 0.153 0.000 1.727 67 c CB -0.710 41.855 42.510 0.093 0.000 2.010 67 c HN 0.285 nan 8.230 nan 0.000 0.486 68 V N 1.319 121.294 119.914 0.101 0.000 2.255 68 V HA -0.235 3.887 4.120 0.002 0.000 0.247 68 V C 2.729 178.881 176.094 0.096 0.000 1.051 68 V CA 2.392 64.738 62.300 0.076 0.000 1.018 68 V CB -0.829 31.018 31.823 0.040 0.000 0.641 68 V HN 0.565 nan 8.190 nan 0.000 0.445 69 K N -1.055 119.421 120.400 0.126 0.000 2.032 69 K HA -0.252 4.069 4.320 0.002 0.000 0.209 69 K C 2.249 178.914 176.600 0.109 0.000 1.048 69 K CA 2.270 58.628 56.287 0.119 0.000 0.927 69 K CB -0.367 32.243 32.500 0.184 0.000 0.712 69 K HN 0.566 nan 8.250 nan 0.000 0.441 70 Y N 1.410 121.727 120.300 0.030 0.000 2.181 70 Y HA -0.227 4.325 4.550 0.002 0.000 0.288 70 Y C 2.311 178.264 175.900 0.090 0.000 1.146 70 Y CA 2.336 60.419 58.100 -0.028 0.000 1.164 70 Y CB -0.262 38.111 38.460 -0.145 0.000 0.982 70 Y HN 0.227 nan 8.280 nan 0.000 0.515 71 T N -2.987 111.713 114.554 0.244 0.000 3.088 71 T HA -0.017 4.335 4.350 0.002 0.000 0.259 71 T C 1.339 176.064 174.700 0.041 0.000 1.122 71 T CA 1.069 63.264 62.100 0.158 0.000 1.095 71 T CB -0.159 68.777 68.868 0.112 0.000 0.930 71 T HN 0.464 nan 8.240 nan 0.000 0.508 72 E N 0.613 120.817 120.200 0.007 0.000 2.170 72 E HA 0.182 4.533 4.350 0.002 0.000 0.191 72 E C 1.894 178.427 176.600 -0.112 0.000 0.981 72 E CA 0.503 56.881 56.400 -0.035 0.000 0.830 72 E CB -0.034 29.652 29.700 -0.025 0.000 0.775 72 E HN 0.509 nan 8.360 nan 0.000 0.470 73 I N 0.318 120.763 120.570 -0.209 0.000 2.400 73 I HA -0.123 4.048 4.170 0.002 0.000 0.248 73 I C 0.336 176.106 176.117 -0.578 0.000 1.109 73 I CA 0.627 61.678 61.300 -0.415 0.000 1.425 73 I CB 0.006 37.642 38.000 -0.606 0.000 1.094 73 I HN 0.028 nan 8.210 nan 0.000 0.425 74 H N 2.328 121.195 119.070 -0.337 0.000 2.820 74 H HA 0.125 4.682 4.556 0.002 0.000 0.278 74 H C -1.642 173.631 175.328 -0.090 0.000 1.142 74 H CA -1.835 54.062 56.048 -0.252 0.000 1.346 74 H CB 0.242 29.731 29.762 -0.456 0.000 1.438 74 H HN 0.057 nan 8.280 nan 0.000 0.473 75 P HA -0.187 nan 4.420 nan 0.000 0.226 75 P C 1.108 178.468 177.300 0.100 0.000 1.153 75 P CA 0.903 64.030 63.100 0.045 0.000 0.777 75 P CB 0.532 32.245 31.700 0.022 0.000 0.794 76 E N -0.468 119.811 120.200 0.132 0.000 2.268 76 E HA -0.104 4.248 4.350 0.002 0.000 0.195 76 E C 1.177 177.921 176.600 0.240 0.000 0.995 76 E CA 0.945 57.445 56.400 0.166 0.000 0.836 76 E CB -0.495 29.294 29.700 0.148 0.000 0.763 76 E HN 0.219 nan 8.360 nan 0.000 0.491 77 M N 0.383 120.090 119.600 0.178 0.000 2.405 77 M HA 0.262 4.744 4.480 0.002 0.000 0.292 77 M C 1.477 177.718 176.300 -0.098 0.000 1.111 77 M CA -0.150 55.177 55.300 0.045 0.000 0.979 77 M CB 0.026 32.733 32.600 0.177 0.000 1.426 77 M HN 0.017 nan 8.290 nan 0.000 0.509 78 R N 0.638 121.154 120.500 0.027 0.000 2.139 78 R HA -0.172 4.170 4.340 0.002 0.000 0.243 78 R C 1.925 178.219 176.300 -0.010 0.000 1.145 78 R CA 1.578 57.690 56.100 0.021 0.000 0.976 78 R CB -0.342 30.001 30.300 0.070 0.000 0.866 78 R HN 0.585 nan 8.270 nan 0.000 0.449 79 H N -1.173 117.931 119.070 0.056 0.000 2.555 79 H HA 0.094 4.652 4.556 0.002 0.000 0.269 79 H C 0.260 175.618 175.328 0.050 0.000 0.988 79 H CA 0.075 56.150 56.048 0.046 0.000 1.178 79 H CB -0.341 29.445 29.762 0.039 0.000 1.373 79 H HN -0.101 nan 8.280 nan 0.000 0.588 80 V N 2.778 122.431 119.914 -0.436 0.000 2.614 80 V HA -0.030 4.091 4.120 0.002 0.000 0.291 80 V C 0.530 176.595 176.094 -0.049 0.000 1.049 80 V CA -0.223 61.936 62.300 -0.234 0.000 1.038 80 V CB 1.494 33.179 31.823 -0.230 0.000 0.980 80 V HN 0.328 nan 8.190 nan 0.000 0.481 81 D N 3.423 123.828 120.400 0.008 0.000 2.359 81 D HA 0.159 4.800 4.640 0.002 0.000 0.230 81 D C 0.715 177.045 176.300 0.050 0.000 1.118 81 D CA -0.296 53.725 54.000 0.035 0.000 0.844 81 D CB 1.525 42.353 40.800 0.047 0.000 1.059 81 D HN 0.592 nan 8.370 nan 0.000 0.493 82 c N 2.942 121.574 118.600 0.055 0.000 2.446 82 c HA -0.096 4.476 4.570 0.002 0.000 0.279 82 c C 2.368 176.533 174.090 0.124 0.000 1.366 82 c CA 0.363 56.739 56.329 0.078 0.000 1.763 82 c CB -0.557 41.990 42.510 0.062 0.000 1.929 82 c HN 0.689 nan 8.230 nan 0.000 0.509 83 Q N 1.443 121.310 119.800 0.113 0.000 2.079 83 Q HA -0.106 4.235 4.340 0.002 0.000 0.200 83 Q C 2.227 178.321 176.000 0.156 0.000 0.974 83 Q CA 2.098 57.996 55.803 0.159 0.000 0.840 83 Q CB -0.348 28.457 28.738 0.112 0.000 0.898 83 Q HN 0.587 nan 8.270 nan 0.000 0.430 84 S N -0.684 115.075 115.700 0.099 0.000 2.370 84 S HA -0.152 4.319 4.470 0.002 0.000 0.226 84 S C 1.895 176.544 174.600 0.082 0.000 1.033 84 S CA 1.357 59.599 58.200 0.070 0.000 1.011 84 S CB -0.446 62.787 63.200 0.055 0.000 0.852 84 S HN 0.276 nan 8.310 nan 0.000 0.457 85 V N 1.113 121.097 119.914 0.116 0.000 2.358 85 V HA -0.167 3.954 4.120 0.002 0.000 0.246 85 V C 1.920 178.151 176.094 0.227 0.000 1.047 85 V CA 1.565 63.947 62.300 0.137 0.000 1.035 85 V CB -0.712 31.188 31.823 0.127 0.000 0.658 85 V HN 0.735 nan 8.190 nan 0.000 0.452 86 W N 1.261 122.598 121.300 0.062 0.000 2.355 86 W HA -0.184 4.476 4.660 0.001 0.000 0.309 86 W C 2.021 178.581 176.519 0.069 0.000 1.206 86 W CA 1.671 59.048 57.345 0.053 0.000 1.284 86 W CB -0.119 29.328 29.460 -0.020 0.000 1.145 86 W HN 0.329 nan 8.180 nan 0.000 0.502 87 D N 0.798 121.074 120.400 -0.206 0.000 2.144 87 D HA -0.135 4.507 4.640 0.002 0.000 0.199 87 D C 2.352 178.488 176.300 -0.272 0.000 0.984 87 D CA 1.774 55.558 54.000 -0.359 0.000 0.834 87 D CB -0.695 40.020 40.800 -0.142 0.000 0.955 87 D HN 0.216 nan 8.370 nan 0.000 0.465 88 A N 0.588 123.344 122.820 -0.106 0.000 1.898 88 A HA -0.167 4.155 4.320 0.002 0.000 0.216 88 A C 2.029 179.605 177.584 -0.013 0.000 1.181 88 A CA 0.754 52.760 52.037 -0.053 0.000 0.620 88 A CB -0.773 18.231 19.000 0.006 0.000 0.819 88 A HN 0.137 nan 8.150 nan 0.000 0.442 89 F N 0.754 120.610 119.950 -0.157 0.000 2.075 89 F HA -0.090 4.439 4.527 0.003 0.000 0.297 89 F C 2.170 177.824 175.800 -0.243 0.000 1.113 89 F CA 1.725 59.684 58.000 -0.068 0.000 1.218 89 F CB -0.555 38.433 39.000 -0.020 0.000 0.984 89 F HN 0.144 nan 8.300 nan 0.000 0.472 90 K N -0.376 119.696 120.400 -0.547 0.000 2.044 90 K HA -0.174 4.147 4.320 0.002 0.000 0.210 90 K C 2.261 178.440 176.600 -0.701 0.000 1.049 90 K CA 1.391 57.103 56.287 -0.959 0.000 0.927 90 K CB -1.060 30.755 32.500 -1.141 0.000 0.713 90 K HN 0.425 nan 8.250 nan 0.000 0.443 91 G N 0.706 109.252 108.800 -0.423 0.000 2.499 91 G HA2 -0.273 3.688 3.960 0.002 0.000 0.221 91 G HA3 -0.273 3.688 3.960 0.002 0.000 0.221 91 G C 1.471 176.229 174.900 -0.236 0.000 1.109 91 G CA 1.046 45.974 45.100 -0.287 0.000 0.749 91 G HN 0.389 nan 8.290 nan 0.000 0.568 92 A N 0.304 123.008 122.820 -0.193 0.000 2.014 92 A HA 0.268 4.590 4.320 0.002 0.000 0.218 92 A C 1.892 179.413 177.584 -0.106 0.000 1.163 92 A CA 1.566 53.458 52.037 -0.241 0.000 0.652 92 A CB -0.267 18.385 19.000 -0.580 0.000 0.808 92 A HN 0.884 nan 8.150 nan 0.000 0.449 93 F N -3.287 116.614 119.950 -0.082 0.000 2.876 93 F HA 0.488 5.017 4.527 0.003 0.000 0.344 93 F C -0.048 175.762 175.800 0.017 0.000 1.029 93 F CA -1.284 56.720 58.000 0.006 0.000 1.154 93 F CB 0.229 39.322 39.000 0.155 0.000 1.040 93 F HN -0.185 nan 8.300 nan 0.000 0.576 94 I N 2.577 122.780 120.570 -0.613 0.000 2.648 94 I HA 0.064 4.235 4.170 0.002 0.000 0.284 94 I C 1.194 177.233 176.117 -0.130 0.000 1.153 94 I CA 0.304 61.393 61.300 -0.352 0.000 1.426 94 I CB 0.168 37.914 38.000 -0.422 0.000 1.381 94 I HN 0.460 nan 8.210 nan 0.000 0.571 95 S N 2.900 118.574 115.700 -0.043 0.000 3.473 95 S HA -0.226 4.245 4.470 0.002 0.000 0.339 95 S C 0.269 174.935 174.600 0.110 0.000 1.148 95 S CA 0.931 59.130 58.200 -0.002 0.000 0.969 95 S CB -1.210 61.960 63.200 -0.050 0.000 0.936 95 S HN 0.661 nan 8.310 nan 0.000 0.530 96 K N 0.988 121.483 120.400 0.158 0.000 2.259 96 K HA 0.405 4.726 4.320 0.002 0.000 0.252 96 K C -0.059 176.723 176.600 0.303 0.000 0.936 96 K CA -0.845 55.586 56.287 0.240 0.000 0.810 96 K CB 0.740 33.325 32.500 0.142 0.000 1.143 96 K HN 0.265 nan 8.250 nan 0.000 0.427 97 H N 4.558 123.772 119.070 0.240 0.000 2.929 97 H HA 0.035 4.592 4.556 0.003 0.000 0.317 97 H C -1.824 173.539 175.328 0.059 0.000 1.031 97 H CA -1.404 54.729 56.048 0.141 0.000 1.466 97 H CB 1.201 30.891 29.762 -0.121 0.000 1.482 97 H HN 0.385 nan 8.280 nan 0.000 0.561 98 P HA -0.001 nan 4.420 nan 0.000 0.242 98 P C 0.550 177.788 177.300 -0.103 0.000 1.197 98 P CA 0.418 63.460 63.100 -0.096 0.000 0.765 98 P CB -0.059 31.446 31.700 -0.325 0.000 0.936 99 c N -0.741 117.992 118.600 0.221 0.000 2.884 99 c HA 0.282 4.854 4.570 0.002 0.000 0.287 99 c C 0.957 175.041 174.090 -0.009 0.000 1.310 99 c CA 0.038 56.383 56.329 0.028 0.000 1.725 99 c CB -1.407 41.120 42.510 0.029 0.000 2.060 99 c HN 0.155 nan 8.230 nan 0.000 0.618 100 D N 0.871 121.299 120.400 0.048 0.000 2.952 100 D HA 0.234 4.876 4.640 0.002 0.000 0.373 100 D C -0.159 176.159 176.300 0.029 0.000 1.360 100 D CA -0.031 53.960 54.000 -0.015 0.000 0.788 100 D CB -0.086 40.667 40.800 -0.078 0.000 1.192 100 D HN 0.057 nan 8.370 nan 0.000 0.462 101 I N 1.548 122.149 120.570 0.051 0.000 2.428 101 I HA 0.263 4.434 4.170 0.002 0.000 0.289 101 I C 1.196 177.365 176.117 0.087 0.000 1.019 101 I CA -0.201 61.148 61.300 0.081 0.000 1.351 101 I CB 0.934 39.013 38.000 0.132 0.000 1.412 101 I HN 0.142 nan 8.210 nan 0.000 0.513 102 T N 1.328 115.931 114.554 0.081 0.000 2.942 102 T HA 0.399 4.751 4.350 0.002 0.000 0.289 102 T C 0.818 175.607 174.700 0.148 0.000 1.044 102 T CA -0.723 61.432 62.100 0.091 0.000 1.023 102 T CB 2.051 70.949 68.868 0.050 0.000 1.123 102 T HN 0.568 nan 8.240 nan 0.000 0.512 103 E N 0.430 120.714 120.200 0.140 0.000 2.160 103 E HA -0.181 4.170 4.350 0.002 0.000 0.195 103 E C 1.668 178.345 176.600 0.128 0.000 0.991 103 E CA 1.420 57.915 56.400 0.158 0.000 0.810 103 E CB -0.025 29.729 29.700 0.089 0.000 0.742 103 E HN 0.730 nan 8.360 nan 0.000 0.466 104 E N 1.029 121.274 120.200 0.075 0.000 2.110 104 E HA -0.166 4.185 4.350 0.002 0.000 0.193 104 E C 1.667 178.288 176.600 0.035 0.000 0.988 104 E CA 0.980 57.408 56.400 0.047 0.000 0.804 104 E CB -0.084 29.631 29.700 0.026 0.000 0.745 104 E HN 0.172 nan 8.360 nan 0.000 0.458 105 D N -0.362 120.044 120.400 0.011 0.000 2.228 105 D HA -0.184 4.458 4.640 0.002 0.000 0.203 105 D C 0.918 177.135 176.300 -0.138 0.000 0.988 105 D CA 1.156 55.102 54.000 -0.090 0.000 0.864 105 D CB -0.089 40.607 40.800 -0.173 0.000 0.928 105 D HN 0.373 nan 8.370 nan 0.000 0.469 106 Y N 0.175 120.509 120.300 0.056 0.000 2.468 106 Y HA 0.057 4.608 4.550 0.002 0.000 0.268 106 Y C 2.081 177.971 175.900 -0.016 0.000 1.177 106 Y CA -0.300 57.818 58.100 0.031 0.000 1.265 106 Y CB 0.504 38.983 38.460 0.032 0.000 1.103 106 Y HN -0.219 nan 8.280 nan 0.000 0.522 107 Q N 0.347 120.207 119.800 0.101 0.000 2.119 107 Q HA -0.090 4.251 4.340 0.002 0.000 0.201 107 Q C -0.664 175.357 176.000 0.035 0.000 0.972 107 Q CA 1.302 57.137 55.803 0.054 0.000 0.847 107 Q CB -1.504 27.254 28.738 0.033 0.000 0.903 107 Q HN 0.382 nan 8.270 nan 0.000 0.433 108 P HA -0.131 nan 4.420 nan 0.000 0.216 108 P C 1.480 178.792 177.300 0.020 0.000 1.153 108 P CA 0.783 63.891 63.100 0.014 0.000 0.848 108 P CB -0.057 31.641 31.700 -0.005 0.000 0.787 109 L N -1.801 119.443 121.223 0.035 0.000 2.093 109 L HA -0.091 4.251 4.340 0.002 0.000 0.208 109 L C 2.075 178.939 176.870 -0.010 0.000 1.085 109 L CA 1.930 56.777 54.840 0.013 0.000 0.755 109 L CB -0.988 41.072 42.059 0.003 0.000 0.904 109 L HN -0.125 nan 8.230 nan 0.000 0.435 110 M N -0.397 119.201 119.600 -0.003 0.000 2.132 110 M HA -0.214 4.267 4.480 0.002 0.000 0.263 110 M C 2.305 178.599 176.300 -0.010 0.000 1.065 110 M CA 1.662 56.942 55.300 -0.034 0.000 1.122 110 M CB -1.016 31.565 32.600 -0.031 0.000 1.365 110 M HN 0.348 nan 8.290 nan 0.000 0.411 111 K N 0.917 121.321 120.400 0.006 0.000 2.026 111 K HA -0.131 4.190 4.320 0.002 0.000 0.208 111 K C 1.949 178.568 176.600 0.031 0.000 1.048 111 K CA 1.176 57.473 56.287 0.017 0.000 0.929 111 K CB -0.111 32.399 32.500 0.017 0.000 0.713 111 K HN 0.283 nan 8.250 nan 0.000 0.439 112 L N -0.214 121.028 121.223 0.031 0.000 2.131 112 L HA -0.072 4.269 4.340 0.002 0.000 0.210 112 L C 2.256 179.155 176.870 0.048 0.000 1.092 112 L CA 1.244 56.113 54.840 0.049 0.000 0.759 112 L CB -0.451 41.632 42.059 0.041 0.000 0.903 112 L HN 0.373 nan 8.230 nan 0.000 0.435 113 G N -0.900 107.908 108.800 0.012 0.000 3.233 113 G HA2 0.008 3.970 3.960 0.002 0.000 0.227 113 G HA3 0.008 3.970 3.960 0.002 0.000 0.227 113 G C 0.508 175.414 174.900 0.010 0.000 1.175 113 G CA -0.199 44.894 45.100 -0.011 0.000 0.781 113 G HN 0.126 nan 8.290 nan 0.000 0.542 114 T N 0.823 115.401 114.554 0.040 0.000 2.905 114 T HA 0.222 4.573 4.350 0.002 0.000 0.299 114 T C -0.097 174.647 174.700 0.073 0.000 1.024 114 T CA 0.831 62.958 62.100 0.045 0.000 1.151 114 T CB 0.745 69.641 68.868 0.046 0.000 0.987 114 T HN 0.467 nan 8.240 nan 0.000 0.535 115 Q N 2.138 121.973 119.800 0.059 0.000 2.327 115 Q HA 0.275 4.617 4.340 0.002 0.000 0.265 115 Q C -1.422 174.610 176.000 0.054 0.000 0.993 115 Q CA -0.635 55.214 55.803 0.076 0.000 0.885 115 Q CB 1.456 30.238 28.738 0.073 0.000 1.379 115 Q HN 0.591 nan 8.270 nan 0.000 0.408 116 T N 2.624 117.200 114.554 0.038 0.000 2.780 116 T HA 0.431 4.782 4.350 0.002 0.000 0.294 116 T C -0.167 174.511 174.700 -0.038 0.000 0.949 116 T CA -0.426 61.673 62.100 -0.001 0.000 1.074 116 T CB 0.930 69.789 68.868 -0.015 0.000 0.910 116 T HN 0.441 nan 8.240 nan 0.000 0.501 117 V N 2.842 122.709 119.914 -0.079 0.000 2.769 117 V HA 0.715 4.836 4.120 0.002 0.000 0.312 117 V C -2.790 173.123 176.094 -0.302 0.000 1.058 117 V CA -2.917 59.236 62.300 -0.245 0.000 0.952 117 V CB 1.448 33.172 31.823 -0.165 0.000 1.019 117 V HN 0.566 nan 8.190 nan 0.000 0.445 118 P HA 0.190 nan 4.420 nan 0.000 0.265 118 P C 0.896 178.087 177.300 -0.181 0.000 1.222 118 P CA 0.052 62.990 63.100 -0.270 0.000 0.767 118 P CB 0.245 31.787 31.700 -0.263 0.000 0.801 119 c N 1.700 120.230 118.600 -0.118 0.000 2.448 119 c HA -0.040 4.531 4.570 0.002 0.000 0.280 119 c C 1.563 175.610 174.090 -0.072 0.000 1.398 119 c CA 0.457 56.719 56.329 -0.112 0.000 1.774 119 c CB -1.428 41.027 42.510 -0.092 0.000 1.888 119 c HN 0.547 nan 8.230 nan 0.000 0.519 120 N N 0.661 119.345 118.700 -0.027 0.000 2.322 120 N HA 0.024 4.766 4.740 0.002 0.000 0.194 120 N C 0.591 176.154 175.510 0.089 0.000 1.126 120 N CA 0.217 53.279 53.050 0.019 0.000 0.845 120 N CB -0.546 37.959 38.487 0.030 0.000 0.976 120 N HN 0.644 nan 8.380 nan 0.000 0.475 121 K N 0.623 121.092 120.400 0.115 0.000 2.758 121 K HA 0.360 4.681 4.320 0.002 0.000 0.208 121 K C -0.317 176.473 176.600 0.317 0.000 1.091 121 K CA -0.270 56.169 56.287 0.254 0.000 1.059 121 K CB 0.849 33.565 32.500 0.360 0.000 0.801 121 K HN 0.119 nan 8.250 nan 0.000 0.470 122 I N 1.943 122.621 120.570 0.179 0.000 2.395 122 I HA 0.109 4.280 4.170 0.002 0.000 0.289 122 I C -0.432 175.813 176.117 0.212 0.000 1.023 122 I CA -0.847 60.558 61.300 0.176 0.000 1.350 122 I CB 0.841 38.761 38.000 -0.134 0.000 1.409 122 I HN -0.027 nan 8.210 nan 0.000 0.507 123 L N 8.251 129.657 121.223 0.304 0.000 2.295 123 L HA 0.471 4.813 4.340 0.002 0.000 0.281 123 L C -0.516 176.538 176.870 0.305 0.000 1.018 123 L CA -0.063 54.922 54.840 0.240 0.000 0.841 123 L CB 0.631 42.865 42.059 0.291 0.000 1.218 123 L HN 0.424 nan 8.230 nan 0.000 0.424 124 L N 4.910 126.226 121.223 0.155 0.000 2.456 124 L HA 0.508 4.849 4.340 0.002 0.000 0.257 124 L C -0.387 176.491 176.870 0.014 0.000 1.162 124 L CA -0.475 54.404 54.840 0.067 0.000 0.808 124 L CB 0.823 42.893 42.059 0.018 0.000 1.136 124 L HN 0.687 nan 8.230 nan 0.000 0.466 125 W N 0.017 121.261 121.300 -0.093 0.000 3.075 125 W HA 0.633 5.294 4.660 0.002 0.000 0.334 125 W C -1.531 174.867 176.519 -0.202 0.000 1.243 125 W CA -0.901 56.336 57.345 -0.180 0.000 1.170 125 W CB 1.485 30.881 29.460 -0.106 0.000 1.452 125 W HN 0.410 nan 8.180 nan 0.000 0.572 126 S N 1.209 116.976 115.700 0.111 0.000 2.571 126 S HA 0.559 5.030 4.470 0.002 0.000 0.284 126 S C 0.373 175.143 174.600 0.283 0.000 1.128 126 S CA -0.100 58.139 58.200 0.065 0.000 0.970 126 S CB 1.321 64.498 63.200 -0.038 0.000 1.039 126 S HN 0.636 nan 8.310 nan 0.000 0.485 127 R N 1.749 122.450 120.500 0.335 0.000 3.154 127 R HA -0.222 4.119 4.340 0.002 0.000 0.235 127 R C 0.448 176.827 176.300 0.132 0.000 0.808 127 R CA 2.246 58.477 56.100 0.218 0.000 1.801 127 R CB -1.762 28.586 30.300 0.081 0.000 1.411 127 R HN 0.745 nan 8.270 nan 0.000 0.589 128 I N 2.501 123.140 120.570 0.115 0.000 2.517 128 I HA 0.120 4.292 4.170 0.002 0.000 0.289 128 I C 1.376 177.210 176.117 -0.473 0.000 1.149 128 I CA -0.175 61.050 61.300 -0.124 0.000 1.189 128 I CB 0.097 38.072 38.000 -0.043 0.000 1.641 128 I HN 0.288 nan 8.210 nan 0.000 0.560 129 K N 1.172 120.950 120.400 -1.036 0.000 2.305 129 K HA -0.069 4.253 4.320 0.002 0.000 0.199 129 K C 0.661 176.631 176.600 -1.049 0.000 1.047 129 K CA 0.850 56.101 56.287 -1.727 0.000 0.976 129 K CB 0.101 31.022 32.500 -2.632 0.000 0.765 129 K HN 0.321 nan 8.250 nan 0.000 0.474 130 D N 1.804 121.870 120.400 -0.556 0.000 2.104 130 D HA -0.160 4.481 4.640 0.002 0.000 0.194 130 D C 1.858 178.072 176.300 -0.145 0.000 0.994 130 D CA 0.817 54.647 54.000 -0.284 0.000 0.830 130 D CB -0.109 40.602 40.800 -0.147 0.000 0.959 130 D HN 0.103 nan 8.370 nan 0.000 0.452 131 L N 0.518 121.678 121.223 -0.106 0.000 2.056 131 L HA -0.080 4.262 4.340 0.002 0.000 0.207 131 L C 2.125 179.075 176.870 0.132 0.000 1.078 131 L CA 1.394 56.260 54.840 0.044 0.000 0.749 131 L CB -0.820 41.271 42.059 0.052 0.000 0.901 131 L HN -0.024 nan 8.230 nan 0.000 0.433 132 A N -0.354 122.472 122.820 0.010 0.000 1.873 132 A HA -0.298 4.024 4.320 0.002 0.000 0.218 132 A C 1.959 179.712 177.584 0.282 0.000 1.193 132 A CA 2.069 54.201 52.037 0.158 0.000 0.629 132 A CB -1.171 17.815 19.000 -0.023 0.000 0.826 132 A HN 0.676 nan 8.150 nan 0.000 0.447 133 H N -0.908 118.183 119.070 0.034 0.000 2.319 133 H HA -0.161 4.396 4.556 0.002 0.000 0.299 133 H C 2.437 177.807 175.328 0.069 0.000 1.092 133 H CA 1.393 57.469 56.048 0.048 0.000 1.302 133 H CB -0.090 29.664 29.762 -0.013 0.000 1.373 133 H HN 0.632 nan 8.280 nan 0.000 0.497 134 Q N 0.141 120.062 119.800 0.203 0.000 2.124 134 Q HA -0.172 4.170 4.340 0.002 0.000 0.202 134 Q C 2.081 178.179 176.000 0.163 0.000 0.977 134 Q CA 1.547 57.437 55.803 0.147 0.000 0.850 134 Q CB -0.169 28.645 28.738 0.127 0.000 0.901 134 Q HN 0.486 nan 8.270 nan 0.000 0.429 135 F N 1.540 121.566 119.950 0.125 0.000 2.113 135 F HA -0.213 4.315 4.527 0.002 0.000 0.297 135 F C 2.468 178.321 175.800 0.088 0.000 1.103 135 F CA 1.704 59.785 58.000 0.135 0.000 1.248 135 F CB -0.379 38.811 39.000 0.316 0.000 0.999 135 F HN 0.059 nan 8.300 nan 0.000 0.475 136 T N -1.931 112.520 114.554 -0.171 0.000 2.929 136 T HA -0.204 4.148 4.350 0.002 0.000 0.271 136 T C 1.669 176.208 174.700 -0.268 0.000 1.085 136 T CA 1.408 63.302 62.100 -0.343 0.000 1.125 136 T CB -0.528 68.274 68.868 -0.110 0.000 0.874 136 T HN 0.400 nan 8.240 nan 0.000 0.494 137 Q N 0.305 120.023 119.800 -0.137 0.000 2.297 137 Q HA 0.099 4.440 4.340 0.002 0.000 0.204 137 Q C 2.138 178.057 176.000 -0.134 0.000 0.962 137 Q CA 0.634 56.378 55.803 -0.099 0.000 0.879 137 Q CB -0.268 28.455 28.738 -0.025 0.000 0.947 137 Q HN 0.511 nan 8.270 nan 0.000 0.462 138 V N 0.657 120.458 119.914 -0.188 0.000 2.283 138 V HA -0.175 3.946 4.120 0.002 0.000 0.243 138 V C 1.363 177.360 176.094 -0.161 0.000 1.039 138 V CA 2.065 64.269 62.300 -0.159 0.000 1.016 138 V CB -0.216 31.509 31.823 -0.162 0.000 0.650 138 V HN 0.600 nan 8.190 nan 0.000 0.449 139 Q N -1.147 118.523 119.800 -0.217 0.000 2.052 139 Q HA 0.283 4.624 4.340 0.002 0.000 0.250 139 Q C -0.102 175.779 176.000 -0.199 0.000 0.851 139 Q CA -0.425 55.278 55.803 -0.168 0.000 1.029 139 Q CB 0.288 28.956 28.738 -0.117 0.000 1.274 139 Q HN 0.514 nan 8.270 nan 0.000 0.411 140 R N 0.681 121.007 120.500 -0.290 0.000 3.423 140 R HA -0.156 4.185 4.340 0.002 0.000 0.271 140 R C -0.245 175.874 176.300 -0.301 0.000 1.093 140 R CA 0.862 56.745 56.100 -0.362 0.000 0.730 140 R CB -1.593 28.535 30.300 -0.286 0.000 1.190 140 R HN 0.363 nan 8.270 nan 0.000 0.437 141 D N -0.174 120.038 120.400 -0.314 0.000 2.310 141 D HA 0.011 4.652 4.640 0.002 0.000 0.212 141 D C 0.812 177.110 176.300 -0.002 0.000 0.965 141 D CA 1.428 55.354 54.000 -0.122 0.000 0.879 141 D CB 0.245 40.983 40.800 -0.103 0.000 0.921 141 D HN 0.403 nan 8.370 nan 0.000 0.510 142 M N -1.593 117.921 119.600 -0.143 0.000 2.949 142 M HA 0.297 4.779 4.480 0.002 0.000 0.270 142 M C -1.600 174.604 176.300 -0.160 0.000 1.221 142 M CA -0.640 54.716 55.300 0.093 0.000 0.818 142 M CB 2.201 34.983 32.600 0.303 0.000 1.635 142 M HN -0.352 nan 8.290 nan 0.000 0.492 143 F N 0.374 120.459 119.950 0.225 0.000 2.507 143 F HA 0.501 5.030 4.527 0.002 0.000 0.328 143 F C 0.591 176.641 175.800 0.418 0.000 1.136 143 F CA -0.694 57.475 58.000 0.281 0.000 0.930 143 F CB 2.029 41.201 39.000 0.287 0.000 1.166 143 F HN 0.529 nan 8.300 nan 0.000 0.436 144 T N -0.281 114.577 114.554 0.507 0.000 2.824 144 T HA 0.248 4.599 4.350 0.002 0.000 0.277 144 T C 0.921 175.768 174.700 0.244 0.000 0.975 144 T CA -0.691 61.727 62.100 0.530 0.000 0.966 144 T CB 1.093 70.327 68.868 0.610 0.000 1.054 144 T HN 0.541 nan 8.240 nan 0.000 0.533 145 L N 0.561 121.723 121.223 -0.101 0.000 2.131 145 L HA 0.056 4.397 4.340 0.002 0.000 0.210 145 L C 2.233 179.054 176.870 -0.081 0.000 1.092 145 L CA 1.823 56.251 54.840 -0.686 0.000 0.759 145 L CB -1.229 40.541 42.059 -0.481 0.000 0.903 145 L HN 0.774 nan 8.230 nan 0.000 0.435 146 E N -0.346 119.986 120.200 0.219 0.000 2.472 146 E HA -0.117 4.234 4.350 0.002 0.000 0.200 146 E C 1.204 177.935 176.600 0.218 0.000 1.046 146 E CA 0.761 57.308 56.400 0.245 0.000 0.871 146 E CB -0.231 29.586 29.700 0.194 0.000 0.806 146 E HN 0.544 nan 8.360 nan 0.000 0.533 147 D N 0.004 120.525 120.400 0.202 0.000 2.349 147 D HA -0.020 4.622 4.640 0.002 0.000 0.214 147 D C 0.445 176.903 176.300 0.264 0.000 1.063 147 D CA 0.409 54.560 54.000 0.252 0.000 0.847 147 D CB 0.183 41.142 40.800 0.265 0.000 0.933 147 D HN 0.203 nan 8.370 nan 0.000 0.513 148 T N -1.161 113.468 114.554 0.125 0.000 2.913 148 T HA 0.169 4.521 4.350 0.002 0.000 0.287 148 T C 1.408 175.892 174.700 -0.359 0.000 1.008 148 T CA -0.795 61.298 62.100 -0.012 0.000 1.067 148 T CB 2.061 70.907 68.868 -0.038 0.000 0.996 148 T HN -0.202 nan 8.240 nan 0.000 0.513 149 L N 2.497 123.247 121.223 -0.787 0.000 1.976 149 L HA -0.143 4.198 4.340 0.002 0.000 0.223 149 L C 2.372 179.025 176.870 -0.360 0.000 1.081 149 L CA 1.869 56.094 54.840 -1.024 0.000 0.784 149 L CB -1.169 40.508 42.059 -0.637 0.000 0.896 149 L HN 0.861 nan 8.230 nan 0.000 0.438 150 L N -1.050 120.059 121.223 -0.189 0.000 2.083 150 L HA -0.148 4.193 4.340 0.002 0.000 0.209 150 L C 2.489 179.413 176.870 0.090 0.000 1.083 150 L CA 1.303 56.113 54.840 -0.049 0.000 0.752 150 L CB -1.364 40.626 42.059 -0.115 0.000 0.899 150 L HN 0.544 nan 8.230 nan 0.000 0.433 151 G N -1.284 107.559 108.800 0.072 0.000 2.403 151 G HA2 -0.318 3.644 3.960 0.002 0.000 0.216 151 G HA3 -0.318 3.644 3.960 0.002 0.000 0.216 151 G C 1.501 176.616 174.900 0.359 0.000 1.154 151 G CA 0.426 45.702 45.100 0.294 0.000 0.784 151 G HN 0.359 nan 8.290 nan 0.000 0.538 152 Y N 1.026 121.363 120.300 0.062 0.000 2.242 152 Y HA 0.027 4.578 4.550 0.002 0.000 0.291 152 Y C 2.514 178.466 175.900 0.087 0.000 1.137 152 Y CA 1.058 59.204 58.100 0.077 0.000 1.181 152 Y CB -0.042 38.429 38.460 0.018 0.000 0.989 152 Y HN 0.084 nan 8.280 nan 0.000 0.527 153 L N -0.586 120.723 121.223 0.144 0.000 2.083 153 L HA -0.201 4.141 4.340 0.002 0.000 0.209 153 L C 2.551 179.426 176.870 0.008 0.000 1.083 153 L CA 1.336 56.205 54.840 0.049 0.000 0.752 153 L CB -0.719 41.397 42.059 0.095 0.000 0.899 153 L HN 0.357 nan 8.230 nan 0.000 0.433 154 A N -1.618 121.254 122.820 0.086 0.000 2.115 154 A HA -0.043 4.279 4.320 0.002 0.000 0.211 154 A C 0.667 178.561 177.584 0.516 0.000 1.169 154 A CA -0.171 51.945 52.037 0.131 0.000 0.787 154 A CB -0.194 18.587 19.000 -0.364 0.000 0.858 154 A HN 0.261 nan 8.150 nan 0.000 0.474 155 D N 1.271 121.983 120.400 0.520 0.000 2.586 155 D HA 0.069 4.710 4.640 0.002 0.000 0.234 155 D C -0.024 176.458 176.300 0.304 0.000 1.132 155 D CA 1.195 55.476 54.000 0.470 0.000 0.860 155 D CB 0.080 41.057 40.800 0.296 0.000 1.159 155 D HN 0.283 nan 8.370 nan 0.000 0.490 156 D N 1.059 121.631 120.400 0.286 0.000 3.046 156 D HA -0.206 4.436 4.640 0.002 0.000 0.210 156 D C -0.133 176.307 176.300 0.234 0.000 1.124 156 D CA 0.647 54.764 54.000 0.194 0.000 0.986 156 D CB -1.132 39.741 40.800 0.121 0.000 1.118 156 D HN 0.391 nan 8.370 nan 0.000 0.416 157 L N 0.129 121.575 121.223 0.372 0.000 2.344 157 L HA 0.511 4.852 4.340 0.002 0.000 0.272 157 L C 0.800 177.922 176.870 0.419 0.000 1.035 157 L CA -0.195 54.906 54.840 0.435 0.000 0.807 157 L CB 1.912 44.328 42.059 0.596 0.000 1.237 157 L HN -0.205 nan 8.230 nan 0.000 0.442 158 T N 0.088 114.784 114.554 0.237 0.000 2.907 158 T HA 0.693 5.045 4.350 0.002 0.000 0.292 158 T C -1.482 173.090 174.700 -0.213 0.000 1.043 158 T CA -0.435 61.613 62.100 -0.086 0.000 1.003 158 T CB 1.672 70.475 68.868 -0.108 0.000 1.084 158 T HN 0.648 nan 8.240 nan 0.000 0.483 159 W N 0.340 121.287 121.300 -0.589 0.000 3.464 159 W HA 0.602 5.263 4.660 0.002 0.000 0.292 159 W C -1.408 174.658 176.519 -0.756 0.000 1.262 159 W CA -1.322 55.446 57.345 -0.961 0.000 1.202 159 W CB -0.099 28.253 29.460 -1.846 0.000 1.334 159 W HN 1.019 nan 8.180 nan 0.000 0.561 160 c N 0.946 119.265 118.600 -0.469 0.000 3.306 160 c HA 1.032 5.604 4.570 0.002 0.000 0.335 160 c C 0.326 174.481 174.090 0.109 0.000 1.382 160 c CA -0.038 56.122 56.329 -0.282 0.000 1.254 160 c CB 1.462 43.802 42.510 -0.284 0.000 1.555 160 c HN 1.577 nan 8.230 nan 0.000 0.463 161 G N -0.335 108.648 108.800 0.305 0.000 3.107 161 G HA2 0.768 4.729 3.960 0.002 0.000 0.232 161 G HA3 0.768 4.729 3.960 0.002 0.000 0.232 161 G C -1.576 173.413 174.900 0.148 0.000 1.339 161 G CA -0.483 44.769 45.100 0.253 0.000 1.033 161 G HN 0.951 nan 8.290 nan 0.000 0.567 162 E N -1.379 118.896 120.200 0.124 0.000 2.317 162 E HA 0.349 4.701 4.350 0.002 0.000 0.270 162 E C -0.205 176.475 176.600 0.134 0.000 0.885 162 E CA -0.794 55.676 56.400 0.116 0.000 0.760 162 E CB 2.413 32.160 29.700 0.078 0.000 1.227 162 E HN 0.248 nan 8.360 nan 0.000 0.434 163 F N 2.395 122.338 119.950 -0.011 0.000 2.367 163 F HA -0.029 4.500 4.527 0.004 0.000 0.298 163 F C 1.096 176.920 175.800 0.039 0.000 1.094 163 F CA 1.135 59.154 58.000 0.031 0.000 1.409 163 F CB 0.396 39.452 39.000 0.092 0.000 1.064 163 F HN 0.437 nan 8.300 nan 0.000 0.528 164 D N -0.151 120.135 120.400 -0.191 0.000 2.427 164 D HA 0.164 4.805 4.640 0.002 0.000 0.224 164 D C 0.228 176.411 176.300 -0.195 0.000 1.157 164 D CA 0.690 54.498 54.000 -0.321 0.000 0.828 164 D CB -0.627 40.092 40.800 -0.134 0.000 0.974 164 D HN 0.283 nan 8.370 nan 0.000 0.498 165 T N -3.546 110.921 114.554 -0.146 0.000 2.770 165 T HA 0.268 4.620 4.350 0.002 0.000 0.323 165 T C -0.171 174.496 174.700 -0.055 0.000 1.683 165 T CA -0.291 61.761 62.100 -0.080 0.000 1.024 165 T CB 0.957 69.805 68.868 -0.033 0.000 1.557 165 T HN -0.092 nan 8.240 nan 0.000 0.494 166 S N -0.095 115.582 115.700 -0.039 0.000 2.582 166 S HA 0.364 4.835 4.470 0.002 0.000 0.234 166 S C 0.349 174.943 174.600 -0.011 0.000 0.961 166 S CA -0.624 57.553 58.200 -0.038 0.000 0.953 166 S CB -0.484 62.689 63.200 -0.046 0.000 0.800 166 S HN 0.722 nan 8.310 nan 0.000 0.471 167 K N 0.725 121.138 120.400 0.021 0.000 2.148 167 K HA 0.548 4.869 4.320 0.002 0.000 0.239 167 K C -0.368 176.273 176.600 0.069 0.000 1.018 167 K CA -0.738 55.587 56.287 0.063 0.000 0.923 167 K CB 0.803 33.356 32.500 0.089 0.000 1.117 167 K HN 0.205 nan 8.250 nan 0.000 0.477 168 I N 1.596 122.220 120.570 0.089 0.000 2.428 168 I HA 0.081 4.252 4.170 0.002 0.000 0.296 168 I C -0.106 175.934 176.117 -0.128 0.000 0.985 168 I CA -0.674 60.631 61.300 0.008 0.000 1.260 168 I CB 1.241 39.205 38.000 -0.061 0.000 1.389 168 I HN 0.474 nan 8.210 nan 0.000 0.484 169 N N 5.325 123.930 118.700 -0.157 0.000 2.527 169 N HA 0.176 4.917 4.740 0.002 0.000 0.236 169 N C -0.208 175.191 175.510 -0.185 0.000 0.999 169 N CA -0.135 52.872 53.050 -0.072 0.000 0.935 169 N CB 0.476 38.992 38.487 0.049 0.000 1.132 169 N HN 0.354 nan 8.380 nan 0.000 0.511 170 Y N 0.921 121.270 120.300 0.082 0.000 2.466 170 Y HA 0.141 4.693 4.550 0.002 0.000 0.272 170 Y C 1.875 177.809 175.900 0.057 0.000 1.169 170 Y CA 0.043 58.183 58.100 0.066 0.000 1.285 170 Y CB 0.511 39.012 38.460 0.069 0.000 1.078 170 Y HN 0.447 nan 8.280 nan 0.000 0.523 171 Q N 0.291 120.190 119.800 0.166 0.000 2.089 171 Q HA 0.080 4.422 4.340 0.002 0.000 0.195 171 Q C 0.680 176.741 176.000 0.101 0.000 0.963 171 Q CA 1.106 56.980 55.803 0.117 0.000 0.834 171 Q CB 0.161 28.947 28.738 0.080 0.000 0.906 171 Q HN 0.427 nan 8.270 nan 0.000 0.452 172 S N -1.804 113.972 115.700 0.127 0.000 2.567 172 S HA 0.599 5.070 4.470 0.002 0.000 0.270 172 S C -0.955 173.770 174.600 0.210 0.000 1.152 172 S CA -1.023 57.275 58.200 0.163 0.000 0.835 172 S CB 1.547 64.862 63.200 0.193 0.000 1.115 172 S HN 0.170 nan 8.310 nan 0.000 0.459 173 c N 1.447 120.103 118.600 0.093 0.000 2.994 173 c HA 0.784 5.356 4.570 0.002 0.000 0.304 173 c C -2.774 171.155 174.090 -0.267 0.000 1.273 173 c CA -1.349 54.879 56.329 -0.169 0.000 1.537 173 c CB 1.777 44.141 42.510 -0.244 0.000 2.001 173 c HN 0.756 nan 8.230 nan 0.000 0.471 174 P HA 0.149 nan 4.420 nan 0.000 0.271 174 P C -0.986 176.192 177.300 -0.203 0.000 1.220 174 P CA 0.411 63.187 63.100 -0.540 0.000 0.768 174 P CB 0.313 31.522 31.700 -0.818 0.000 0.848 175 D N 2.139 122.512 120.400 -0.045 0.000 2.308 175 D HA 0.021 4.662 4.640 0.002 0.000 0.251 175 D C 0.849 177.185 176.300 0.060 0.000 1.127 175 D CA -0.263 53.757 54.000 0.033 0.000 0.876 175 D CB 0.386 41.229 40.800 0.072 0.000 1.176 175 D HN 0.333 nan 8.370 nan 0.000 0.446 176 W N 4.392 125.650 121.300 -0.071 0.000 2.321 176 W HA -0.211 4.450 4.660 0.002 0.000 0.306 176 W C 1.826 178.326 176.519 -0.033 0.000 1.217 176 W CA 1.299 58.610 57.345 -0.056 0.000 1.257 176 W CB 0.116 29.550 29.460 -0.042 0.000 1.145 176 W HN 0.475 nan 8.180 nan 0.000 0.509 177 R N -0.388 120.241 120.500 0.216 0.000 2.048 177 R HA -0.045 4.296 4.340 0.002 0.000 0.224 177 R C 2.213 178.493 176.300 -0.033 0.000 1.163 177 R CA 1.460 57.600 56.100 0.066 0.000 0.956 177 R CB -0.482 29.930 30.300 0.186 0.000 0.849 177 R HN -0.113 nan 8.270 nan 0.000 0.435 178 K N 0.151 120.568 120.400 0.029 0.000 2.148 178 K HA -0.093 4.229 4.320 0.002 0.000 0.204 178 K C 1.223 177.838 176.600 0.025 0.000 1.050 178 K CA 1.487 57.791 56.287 0.029 0.000 0.942 178 K CB 0.143 32.681 32.500 0.064 0.000 0.724 178 K HN 0.187 nan 8.250 nan 0.000 0.446 179 D N -1.478 118.928 120.400 0.009 0.000 3.012 179 D HA 0.123 4.764 4.640 0.002 0.000 0.284 179 D C 0.307 176.568 176.300 -0.064 0.000 1.259 179 D CA 0.962 54.987 54.000 0.042 0.000 1.036 179 D CB 0.459 41.298 40.800 0.065 0.000 1.167 179 D HN 0.308 nan 8.370 nan 0.000 0.429 180 c N -0.644 117.849 118.600 -0.178 0.000 3.289 180 c HA 0.458 5.029 4.570 0.002 0.000 0.354 180 c C 1.243 175.125 174.090 -0.347 0.000 1.201 180 c CA -0.380 55.802 56.329 -0.245 0.000 1.199 180 c CB 0.918 43.325 42.510 -0.171 0.000 1.511 180 c HN 0.251 nan 8.230 nan 0.000 0.506 181 S N 0.062 115.486 115.700 -0.461 0.000 2.501 181 S HA 0.009 4.480 4.470 0.002 0.000 0.220 181 S C 0.520 175.075 174.600 -0.075 0.000 0.997 181 S CA 0.699 58.591 58.200 -0.514 0.000 0.919 181 S CB -0.475 62.316 63.200 -0.682 0.000 0.778 181 S HN 0.799 nan 8.310 nan 0.000 0.523 182 N N 4.076 122.725 118.700 -0.085 0.000 2.843 182 N HA 0.158 4.900 4.740 0.002 0.000 0.284 182 N C -0.440 175.068 175.510 -0.002 0.000 1.274 182 N CA -0.057 52.992 53.050 -0.002 0.000 1.045 182 N CB -0.275 38.200 38.487 -0.020 0.000 1.370 182 N HN 0.742 nan 8.380 nan 0.000 0.525 183 N N -0.967 117.726 118.700 -0.011 0.000 2.482 183 N HA 0.317 5.059 4.740 0.002 0.000 0.279 183 N C -2.247 173.250 175.510 -0.023 0.000 1.182 183 N CA -1.345 51.655 53.050 -0.083 0.000 0.969 183 N CB 1.700 40.076 38.487 -0.185 0.000 1.201 183 N HN -0.254 nan 8.380 nan 0.000 0.523 184 P HA -0.117 nan 4.420 nan 0.000 0.215 184 P C 1.616 178.868 177.300 -0.081 0.000 1.153 184 P CA 0.973 64.082 63.100 0.016 0.000 0.853 184 P CB 0.246 31.784 31.700 -0.270 0.000 0.788 185 V N -0.660 118.914 119.914 -0.567 0.000 2.283 185 V HA -0.183 3.939 4.120 0.002 0.000 0.243 185 V C 2.329 178.438 176.094 0.025 0.000 1.039 185 V CA 2.265 64.188 62.300 -0.628 0.000 1.016 185 V CB -1.442 29.940 31.823 -0.735 0.000 0.650 185 V HN 0.123 nan 8.190 nan 0.000 0.449 186 S N 0.033 115.788 115.700 0.092 0.000 2.382 186 S HA -0.158 4.314 4.470 0.002 0.000 0.228 186 S C 2.005 176.749 174.600 0.240 0.000 1.027 186 S CA 1.446 59.786 58.200 0.233 0.000 0.991 186 S CB -0.220 63.196 63.200 0.359 0.000 0.823 186 S HN 0.368 nan 8.310 nan 0.000 0.469 187 V N 1.293 121.340 119.914 0.222 0.000 2.427 187 V HA -0.132 3.989 4.120 0.002 0.000 0.248 187 V C 1.828 177.983 176.094 0.102 0.000 1.051 187 V CA 1.673 64.105 62.300 0.219 0.000 1.048 187 V CB -0.718 31.291 31.823 0.311 0.000 0.666 187 V HN 0.538 nan 8.190 nan 0.000 0.456 188 F N -0.053 119.779 119.950 -0.198 0.000 2.075 188 F HA -0.214 4.315 4.527 0.003 0.000 0.297 188 F C 2.035 177.575 175.800 -0.433 0.000 1.113 188 F CA 1.807 59.381 58.000 -0.710 0.000 1.218 188 F CB -0.406 38.207 39.000 -0.644 0.000 0.984 188 F HN 0.154 nan 8.300 nan 0.000 0.472 189 W N 1.083 122.439 121.300 0.094 0.000 2.363 189 W HA -0.130 4.531 4.660 0.002 0.000 0.296 189 W C 2.677 179.114 176.519 -0.136 0.000 1.212 189 W CA 1.540 58.870 57.345 -0.025 0.000 1.260 189 W CB -0.465 29.053 29.460 0.097 0.000 1.131 189 W HN -0.024 nan 8.180 nan 0.000 0.530 190 K N -0.101 120.368 120.400 0.115 0.000 2.026 190 K HA -0.165 4.156 4.320 0.002 0.000 0.208 190 K C 1.802 178.388 176.600 -0.024 0.000 1.048 190 K CA 2.127 58.449 56.287 0.059 0.000 0.929 190 K CB -0.402 32.151 32.500 0.088 0.000 0.713 190 K HN -0.010 nan 8.250 nan 0.000 0.439 191 T N 0.901 115.387 114.554 -0.114 0.000 2.737 191 T HA -0.110 4.241 4.350 0.002 0.000 0.265 191 T C 1.878 176.445 174.700 -0.223 0.000 1.038 191 T CA 1.528 63.538 62.100 -0.150 0.000 1.144 191 T CB -0.266 68.496 68.868 -0.177 0.000 0.866 191 T HN 0.295 nan 8.240 nan 0.000 0.434 192 V N 1.496 121.150 119.914 -0.434 0.000 2.548 192 V HA -0.067 4.054 4.120 0.002 0.000 0.249 192 V C 2.560 178.579 176.094 -0.125 0.000 1.055 192 V CA 1.664 63.727 62.300 -0.396 0.000 1.065 192 V CB -1.256 30.104 31.823 -0.771 0.000 0.681 192 V HN 0.568 nan 8.190 nan 0.000 0.462 193 S N 0.926 116.601 115.700 -0.040 0.000 2.387 193 S HA -0.210 4.261 4.470 0.002 0.000 0.226 193 S C 2.234 176.902 174.600 0.113 0.000 1.026 193 S CA 1.358 59.619 58.200 0.102 0.000 0.972 193 S CB -0.722 62.542 63.200 0.107 0.000 0.814 193 S HN 0.685 nan 8.310 nan 0.000 0.477 194 R N 1.347 121.873 120.500 0.044 0.000 2.073 194 R HA -0.036 4.306 4.340 0.002 0.000 0.234 194 R C 2.512 178.836 176.300 0.039 0.000 1.134 194 R CA 1.455 57.574 56.100 0.033 0.000 0.952 194 R CB -0.205 30.101 30.300 0.011 0.000 0.850 194 R HN 0.427 nan 8.270 nan 0.000 0.433 195 R N -0.624 119.896 120.500 0.034 0.000 2.092 195 R HA -0.118 4.223 4.340 0.002 0.000 0.231 195 R C 2.136 178.490 176.300 0.091 0.000 1.119 195 R CA 1.554 57.677 56.100 0.038 0.000 0.970 195 R CB -0.532 29.774 30.300 0.011 0.000 0.864 195 R HN 0.201 nan 8.270 nan 0.000 0.440 196 F N 1.413 121.346 119.950 -0.028 0.000 2.102 196 F HA -0.115 4.414 4.527 0.003 0.000 0.298 196 F C 2.237 178.040 175.800 0.005 0.000 1.105 196 F CA 1.319 59.319 58.000 -0.001 0.000 1.239 196 F CB -0.518 38.496 39.000 0.023 0.000 0.991 196 F HN 0.013 nan 8.300 nan 0.000 0.474 197 A N 0.036 122.871 122.820 0.025 0.000 1.902 197 A HA -0.185 4.136 4.320 0.002 0.000 0.217 197 A C 2.087 179.615 177.584 -0.093 0.000 1.181 197 A CA 1.732 53.731 52.037 -0.063 0.000 0.623 197 A CB -0.863 18.139 19.000 0.003 0.000 0.818 197 A HN 0.551 nan 8.150 nan 0.000 0.443 198 E N -0.234 119.936 120.200 -0.051 0.000 2.265 198 E HA -0.071 4.280 4.350 0.002 0.000 0.196 198 E C 1.966 178.524 176.600 -0.070 0.000 0.996 198 E CA 0.759 57.130 56.400 -0.049 0.000 0.832 198 E CB -0.216 29.470 29.700 -0.023 0.000 0.756 198 E HN 0.634 nan 8.360 nan 0.000 0.491 199 A N 1.341 124.100 122.820 -0.102 0.000 2.123 199 A HA 0.274 4.595 4.320 0.002 0.000 0.214 199 A C 1.303 178.795 177.584 -0.153 0.000 1.152 199 A CA 0.363 52.331 52.037 -0.115 0.000 0.728 199 A CB 0.033 18.970 19.000 -0.106 0.000 0.814 199 A HN 0.201 nan 8.150 nan 0.000 0.464 200 A N -0.434 122.272 122.820 -0.191 0.000 2.407 200 A HA 0.473 4.795 4.320 0.002 0.000 0.248 200 A C 0.476 177.993 177.584 -0.111 0.000 1.082 200 A CA 0.312 52.239 52.037 -0.182 0.000 0.785 200 A CB -0.487 18.395 19.000 -0.197 0.000 1.020 200 A HN 1.391 nan 8.150 nan 0.000 0.489 201 c N 0.315 118.861 118.600 -0.090 0.000 3.285 201 c HA 0.866 5.438 4.570 0.002 0.000 0.320 201 c C 0.007 174.068 174.090 -0.049 0.000 1.411 201 c CA -0.088 56.204 56.329 -0.062 0.000 1.429 201 c CB 0.782 43.261 42.510 -0.050 0.000 1.812 201 c HN 1.066 nan 8.230 nan 0.000 0.454 202 D N 0.120 120.497 120.400 -0.038 0.000 3.685 202 D HA -0.205 4.436 4.640 0.002 0.000 0.152 202 D C -0.267 176.004 176.300 -0.047 0.000 0.966 202 D CA 1.598 55.582 54.000 -0.028 0.000 1.085 202 D CB -1.370 39.426 40.800 -0.006 0.000 0.521 202 D HN 0.948 nan 8.370 nan 0.000 0.543 203 V N 1.336 121.223 119.914 -0.044 0.000 2.364 203 V HA 0.445 4.567 4.120 0.002 0.000 0.272 203 V C 0.444 176.435 176.094 -0.171 0.000 1.036 203 V CA -0.572 61.653 62.300 -0.126 0.000 0.880 203 V CB 1.427 33.182 31.823 -0.114 0.000 0.991 203 V HN 0.310 nan 8.190 nan 0.000 0.460 204 V N 5.035 124.806 119.914 -0.238 0.000 2.472 204 V HA 0.471 4.593 4.120 0.002 0.000 0.290 204 V C -0.376 175.481 176.094 -0.394 0.000 1.037 204 V CA -0.639 61.546 62.300 -0.191 0.000 0.908 204 V CB 1.630 33.385 31.823 -0.113 0.000 0.985 204 V HN 0.914 nan 8.190 nan 0.000 0.454 205 H N 1.621 120.567 119.070 -0.207 0.000 2.573 205 H HA 0.790 5.347 4.556 0.002 0.000 0.351 205 H C -0.659 174.444 175.328 -0.375 0.000 1.163 205 H CA -0.530 55.257 56.048 -0.435 0.000 1.205 205 H CB 2.037 31.341 29.762 -0.763 0.000 1.605 205 H HN 0.465 nan 8.280 nan 0.000 0.525 206 V N 3.460 123.157 119.914 -0.362 0.000 2.733 206 V HA 0.334 4.456 4.120 0.002 0.000 0.306 206 V C -1.076 174.841 176.094 -0.296 0.000 1.084 206 V CA -0.693 61.420 62.300 -0.311 0.000 0.905 206 V CB 1.450 33.023 31.823 -0.417 0.000 1.010 206 V HN 0.716 nan 8.190 nan 0.000 0.424 207 M N 7.132 126.636 119.600 -0.159 0.000 2.180 207 M HA 0.524 5.006 4.480 0.002 0.000 0.358 207 M C -0.924 175.353 176.300 -0.038 0.000 1.233 207 M CA -0.055 55.223 55.300 -0.037 0.000 1.114 207 M CB 1.199 33.833 32.600 0.057 0.000 1.594 207 M HN 0.454 nan 8.290 nan 0.000 0.467 208 L N 1.235 122.447 121.223 -0.018 0.000 2.323 208 L HA 0.470 4.812 4.340 0.002 0.000 0.265 208 L C -0.248 176.627 176.870 0.007 0.000 1.012 208 L CA -0.967 53.868 54.840 -0.008 0.000 0.820 208 L CB 1.868 43.937 42.059 0.016 0.000 1.334 208 L HN 0.523 nan 8.230 nan 0.000 0.427 209 D N 0.847 121.254 120.400 0.012 0.000 2.411 209 D HA 0.161 4.802 4.640 0.002 0.000 0.225 209 D C 0.957 177.240 176.300 -0.029 0.000 1.156 209 D CA -0.106 53.890 54.000 -0.007 0.000 0.874 209 D CB 1.780 42.580 40.800 -0.000 0.000 1.034 209 D HN 0.669 nan 8.370 nan 0.000 0.502 210 G N 2.071 110.832 108.800 -0.066 0.000 2.559 210 G HA2 -0.181 3.781 3.960 0.002 0.000 0.216 210 G HA3 -0.181 3.781 3.960 0.002 0.000 0.216 210 G C 1.256 176.080 174.900 -0.126 0.000 1.126 210 G CA 0.736 45.754 45.100 -0.136 0.000 0.778 210 G HN 0.500 nan 8.290 nan 0.000 0.543 211 S N -0.618 115.037 115.700 -0.075 0.000 2.575 211 S HA 0.327 4.799 4.470 0.002 0.000 0.215 211 S C 1.056 175.635 174.600 -0.036 0.000 0.966 211 S CA -0.465 57.703 58.200 -0.054 0.000 0.911 211 S CB 0.440 63.622 63.200 -0.031 0.000 0.780 211 S HN 0.052 nan 8.310 nan 0.000 0.514 212 R N 1.117 121.598 120.500 -0.031 0.000 2.543 212 R HA 0.435 4.776 4.340 0.002 0.000 0.268 212 R C 1.201 177.490 176.300 -0.018 0.000 1.067 212 R CA -0.496 55.592 56.100 -0.020 0.000 1.142 212 R CB 0.560 30.852 30.300 -0.013 0.000 1.110 212 R HN 0.238 nan 8.270 nan 0.000 0.549 213 S N 0.347 116.038 115.700 -0.015 0.000 2.496 213 S HA 0.046 4.518 4.470 0.002 0.000 0.224 213 S C -0.044 174.550 174.600 -0.010 0.000 0.996 213 S CA 1.007 59.200 58.200 -0.012 0.000 0.927 213 S CB 0.228 63.422 63.200 -0.010 0.000 0.774 213 S HN 0.259 nan 8.310 nan 0.000 0.524 214 K N 1.311 121.703 120.400 -0.014 0.000 2.530 214 K HA 0.380 4.701 4.320 0.002 0.000 0.230 214 K C 0.332 176.936 176.600 0.007 0.000 1.002 214 K CA -0.161 56.118 56.287 -0.014 0.000 1.014 214 K CB 0.975 33.444 32.500 -0.053 0.000 1.286 214 K HN 0.177 nan 8.250 nan 0.000 0.480 215 I N 1.335 121.929 120.570 0.041 0.000 2.163 215 I HA -0.210 3.961 4.170 0.002 0.000 0.243 215 I C 0.816 177.025 176.117 0.154 0.000 1.085 215 I CA 1.328 62.669 61.300 0.068 0.000 1.347 215 I CB -0.017 38.019 38.000 0.060 0.000 1.044 215 I HN 0.388 nan 8.210 nan 0.000 0.408 216 F N 2.144 122.116 119.950 0.037 0.000 2.388 216 F HA 0.371 4.899 4.527 0.002 0.000 0.358 216 F C -0.426 175.409 175.800 0.059 0.000 1.122 216 F CA -1.414 56.634 58.000 0.079 0.000 1.056 216 F CB 0.481 39.532 39.000 0.085 0.000 1.155 216 F HN -0.153 nan 8.300 nan 0.000 0.461 217 D N 5.852 125.924 120.400 -0.548 0.000 2.427 217 D HA 0.204 4.846 4.640 0.002 0.000 0.226 217 D C 0.731 176.530 176.300 -0.835 0.000 1.076 217 D CA -0.185 53.485 54.000 -0.550 0.000 0.849 217 D CB 1.300 41.959 40.800 -0.235 0.000 1.052 217 D HN 0.674 nan 8.370 nan 0.000 0.515 218 K N 1.537 121.427 120.400 -0.851 0.000 2.218 218 K HA -0.119 4.203 4.320 0.002 0.000 0.205 218 K C 0.429 176.876 176.600 -0.255 0.000 1.046 218 K CA 1.008 56.974 56.287 -0.536 0.000 0.933 218 K CB 0.342 32.708 32.500 -0.224 0.000 0.728 218 K HN 0.383 nan 8.250 nan 0.000 0.454 219 D N 0.241 120.510 120.400 -0.218 0.000 2.340 219 D HA -0.002 4.639 4.640 0.002 0.000 0.217 219 D C 0.402 176.612 176.300 -0.151 0.000 1.081 219 D CA 0.199 54.125 54.000 -0.124 0.000 0.842 219 D CB 0.315 41.071 40.800 -0.074 0.000 0.934 219 D HN 0.150 nan 8.370 nan 0.000 0.511 220 S N -0.943 114.659 115.700 -0.163 0.000 2.634 220 S HA 0.154 4.626 4.470 0.002 0.000 0.261 220 S C 1.508 176.037 174.600 -0.118 0.000 1.271 220 S CA -0.344 57.772 58.200 -0.139 0.000 0.985 220 S CB 1.284 64.447 63.200 -0.062 0.000 0.968 220 S HN -0.066 nan 8.310 nan 0.000 0.568 221 T N 0.585 115.062 114.554 -0.130 0.000 2.821 221 T HA -0.049 4.303 4.350 0.002 0.000 0.267 221 T C 1.256 175.942 174.700 -0.023 0.000 1.046 221 T CA 1.336 63.374 62.100 -0.103 0.000 1.139 221 T CB -0.604 68.180 68.868 -0.141 0.000 0.871 221 T HN 0.574 nan 8.240 nan 0.000 0.454 222 F N 2.524 122.401 119.950 -0.122 0.000 2.095 222 F HA -0.003 4.526 4.527 0.002 0.000 0.298 222 F C 2.390 178.230 175.800 0.066 0.000 1.104 222 F CA 1.374 59.344 58.000 -0.052 0.000 1.232 222 F CB -0.960 38.020 39.000 -0.034 0.000 0.987 222 F HN 0.165 nan 8.300 nan 0.000 0.475 223 G N -1.225 107.551 108.800 -0.041 0.000 2.448 223 G HA2 -0.213 3.748 3.960 0.002 0.000 0.219 223 G HA3 -0.213 3.748 3.960 0.002 0.000 0.219 223 G C 1.532 176.453 174.900 0.035 0.000 1.127 223 G CA 1.130 46.217 45.100 -0.022 0.000 0.766 223 G HN 0.543 nan 8.290 nan 0.000 0.552 224 S N -1.567 114.142 115.700 0.014 0.000 2.520 224 S HA 0.319 4.790 4.470 0.002 0.000 0.219 224 S C 1.598 176.263 174.600 0.107 0.000 1.028 224 S CA 0.564 58.817 58.200 0.088 0.000 0.921 224 S CB 0.701 63.908 63.200 0.013 0.000 0.844 224 S HN 0.073 nan 8.310 nan 0.000 0.495 225 V N 1.373 121.306 119.914 0.031 0.000 3.097 225 V HA 0.238 4.359 4.120 0.002 0.000 0.223 225 V C 2.229 178.308 176.094 -0.025 0.000 1.199 225 V CA 0.715 63.030 62.300 0.025 0.000 1.260 225 V CB -0.517 31.316 31.823 0.015 0.000 1.155 225 V HN 0.248 nan 8.190 nan 0.000 0.509 226 E N 0.455 120.602 120.200 -0.089 0.000 2.051 226 E HA -0.191 4.160 4.350 0.002 0.000 0.192 226 E C 2.118 178.574 176.600 -0.240 0.000 0.991 226 E CA 1.535 57.879 56.400 -0.094 0.000 0.799 226 E CB -0.363 29.360 29.700 0.038 0.000 0.748 226 E HN 0.283 nan 8.360 nan 0.000 0.449 227 V N 1.323 120.897 119.914 -0.568 0.000 2.453 227 V HA -0.253 3.869 4.120 0.002 0.000 0.252 227 V C 1.357 177.125 176.094 -0.544 0.000 1.068 227 V CA 1.854 63.758 62.300 -0.659 0.000 1.070 227 V CB -0.378 30.871 31.823 -0.957 0.000 0.664 227 V HN 0.414 nan 8.190 nan 0.000 0.461 228 H N -0.646 118.328 119.070 -0.160 0.000 2.539 228 H HA 0.236 4.793 4.556 0.002 0.000 0.269 228 H C 1.086 176.370 175.328 -0.072 0.000 0.980 228 H CA 0.398 56.387 56.048 -0.098 0.000 1.152 228 H CB 0.181 29.898 29.762 -0.074 0.000 1.407 228 H HN 0.507 nan 8.280 nan 0.000 0.564 229 N N 0.502 119.184 118.700 -0.030 0.000 2.170 229 N HA 0.090 4.831 4.740 0.002 0.000 0.222 229 N C 0.038 175.521 175.510 -0.045 0.000 1.218 229 N CA -0.022 53.017 53.050 -0.020 0.000 0.889 229 N CB 1.581 40.066 38.487 -0.003 0.000 1.083 229 N HN 0.186 nan 8.380 nan 0.000 0.520 230 L N 2.141 123.321 121.223 -0.072 0.000 2.462 230 L HA 0.078 4.419 4.340 0.002 0.000 0.272 230 L C 0.490 177.325 176.870 -0.057 0.000 1.166 230 L CA 0.146 54.943 54.840 -0.072 0.000 0.880 230 L CB 0.469 42.475 42.059 -0.088 0.000 1.142 230 L HN -0.150 nan 8.230 nan 0.000 0.473 231 Q N 5.153 124.922 119.800 -0.052 0.000 2.296 231 Q HA 0.202 4.544 4.340 0.002 0.000 0.257 231 Q C -1.726 174.251 176.000 -0.037 0.000 0.942 231 Q CA -1.846 53.933 55.803 -0.040 0.000 0.939 231 Q CB 1.495 30.210 28.738 -0.038 0.000 1.198 231 Q HN 0.352 nan 8.270 nan 0.000 0.429 232 P HA -0.144 nan 4.420 nan 0.000 0.220 232 P C 0.514 177.800 177.300 -0.024 0.000 1.148 232 P CA 1.091 64.175 63.100 -0.027 0.000 0.803 232 P CB 0.530 32.217 31.700 -0.022 0.000 0.782 233 E N -0.365 119.821 120.200 -0.023 0.000 2.150 233 E HA -0.121 4.230 4.350 0.002 0.000 0.193 233 E C 1.722 178.309 176.600 -0.023 0.000 0.985 233 E CA 1.211 57.599 56.400 -0.020 0.000 0.814 233 E CB -0.347 29.342 29.700 -0.019 0.000 0.752 233 E HN 0.325 nan 8.360 nan 0.000 0.466 234 K N -0.494 119.889 120.400 -0.029 0.000 2.329 234 K HA 0.200 4.521 4.320 0.002 0.000 0.198 234 K C -0.025 176.553 176.600 -0.037 0.000 1.085 234 K CA 0.112 56.379 56.287 -0.033 0.000 0.961 234 K CB 1.001 33.477 32.500 -0.041 0.000 0.971 234 K HN -0.113 nan 8.250 nan 0.000 0.502 235 V N 2.989 122.878 119.914 -0.041 0.000 2.432 235 V HA 0.070 4.191 4.120 0.002 0.000 0.275 235 V C 1.044 177.114 176.094 -0.040 0.000 1.043 235 V CA -0.019 62.252 62.300 -0.048 0.000 0.925 235 V CB 1.433 33.223 31.823 -0.055 0.000 0.985 235 V HN 0.267 nan 8.190 nan 0.000 0.466 236 Q N 2.676 122.451 119.800 -0.042 0.000 2.226 236 Q HA 0.095 4.436 4.340 0.002 0.000 0.199 236 Q C 0.069 176.046 176.000 -0.039 0.000 0.945 236 Q CA 0.956 56.739 55.803 -0.034 0.000 0.861 236 Q CB 0.861 29.582 28.738 -0.028 0.000 0.953 236 Q HN 0.783 nan 8.270 nan 0.000 0.490 237 T N 0.728 115.244 114.554 -0.064 0.000 2.993 237 T HA 0.401 4.752 4.350 0.002 0.000 0.312 237 T C -1.695 172.930 174.700 -0.126 0.000 1.115 237 T CA -0.584 61.466 62.100 -0.083 0.000 1.027 237 T CB 1.770 70.574 68.868 -0.107 0.000 1.116 237 T HN 0.134 nan 8.240 nan 0.000 0.464 238 L N 2.883 124.047 121.223 -0.097 0.000 2.296 238 L HA 0.696 5.037 4.340 0.002 0.000 0.286 238 L C -0.221 176.462 176.870 -0.311 0.000 1.023 238 L CA -0.334 54.424 54.840 -0.137 0.000 0.812 238 L CB 1.234 43.322 42.059 0.049 0.000 1.223 238 L HN 0.745 nan 8.230 nan 0.000 0.421 239 E N 4.377 124.312 120.200 -0.442 0.000 2.165 239 E HA 0.718 5.069 4.350 0.002 0.000 0.266 239 E C -1.312 175.045 176.600 -0.407 0.000 0.889 239 E CA -0.780 55.327 56.400 -0.490 0.000 0.756 239 E CB 1.469 30.945 29.700 -0.374 0.000 1.131 239 E HN 0.841 nan 8.360 nan 0.000 0.411 240 A N 4.528 127.136 122.820 -0.353 0.000 2.310 240 A HA 0.493 4.814 4.320 0.002 0.000 0.299 240 A C -1.341 176.264 177.584 0.035 0.000 1.147 240 A CA -0.606 51.345 52.037 -0.143 0.000 0.818 240 A CB 0.485 19.520 19.000 0.059 0.000 1.096 240 A HN 0.634 nan 8.150 nan 0.000 0.495 241 W N 2.292 123.521 121.300 -0.119 0.000 2.362 241 W HA 0.479 5.140 4.660 0.002 0.000 0.316 241 W C -0.899 175.524 176.519 -0.161 0.000 1.024 241 W CA -1.146 56.093 57.345 -0.176 0.000 1.270 241 W CB 1.163 30.459 29.460 -0.273 0.000 1.273 241 W HN 0.347 nan 8.180 nan 0.000 0.424 242 V N 6.411 126.371 119.914 0.076 0.000 2.385 242 V HA 0.203 4.324 4.120 0.002 0.000 0.269 242 V C 0.442 176.534 176.094 -0.004 0.000 1.043 242 V CA -0.594 61.718 62.300 0.020 0.000 0.906 242 V CB 0.543 32.368 31.823 0.004 0.000 0.995 242 V HN 0.147 nan 8.190 nan 0.000 0.467 243 I N 4.932 125.493 120.570 -0.015 0.000 2.352 243 I HA 0.301 4.472 4.170 0.002 0.000 0.290 243 I C 0.455 176.581 176.117 0.015 0.000 1.036 243 I CA -0.232 61.059 61.300 -0.015 0.000 1.336 243 I CB 0.313 38.294 38.000 -0.032 0.000 1.407 243 I HN 0.588 nan 8.210 nan 0.000 0.497 244 H N 3.542 122.552 119.070 -0.101 0.000 2.615 244 H HA 0.447 5.004 4.556 0.002 0.000 0.363 244 H C 1.032 176.351 175.328 -0.016 0.000 1.148 244 H CA 0.472 56.492 56.048 -0.047 0.000 1.401 244 H CB 1.318 31.066 29.762 -0.024 0.000 1.461 244 H HN 0.747 nan 8.280 nan 0.000 0.588 245 G N 0.966 109.819 108.800 0.087 0.000 2.531 245 G HA2 0.226 4.187 3.960 0.002 0.000 0.210 245 G HA3 0.226 4.187 3.960 0.002 0.000 0.210 245 G C 0.968 175.909 174.900 0.068 0.000 1.547 245 G CA 0.316 45.449 45.100 0.055 0.000 0.740 245 G HN 0.812 nan 8.290 nan 0.000 0.611 246 G N 0.214 109.050 108.800 0.059 0.000 2.527 246 G HA2 0.338 4.299 3.960 0.002 0.000 0.279 246 G HA3 0.338 4.299 3.960 0.002 0.000 0.279 246 G C 0.195 175.135 174.900 0.068 0.000 1.374 246 G CA -0.502 44.630 45.100 0.054 0.000 1.053 246 G HN 0.449 nan 8.290 nan 0.000 0.539 247 R N -0.361 120.170 120.500 0.052 0.000 2.863 247 R HA 0.109 4.450 4.340 0.002 0.000 0.273 247 R C 1.430 177.762 176.300 0.053 0.000 1.057 247 R CA 0.197 56.323 56.100 0.044 0.000 1.191 247 R CB 0.193 30.511 30.300 0.030 0.000 1.104 247 R HN 0.770 nan 8.270 nan 0.000 0.519 248 E N 0.926 121.146 120.200 0.034 0.000 2.843 248 E HA -0.313 4.038 4.350 0.002 0.000 0.230 248 E C 0.001 176.617 176.600 0.026 0.000 0.862 248 E CA 2.402 58.813 56.400 0.018 0.000 1.153 248 E CB -0.275 29.425 29.700 -0.000 0.000 1.246 248 E HN 0.742 nan 8.360 nan 0.000 0.482 249 D N 0.681 121.089 120.400 0.013 0.000 2.517 249 D HA 0.223 4.865 4.640 0.002 0.000 0.220 249 D C -0.862 175.468 176.300 0.051 0.000 1.158 249 D CA -0.100 53.895 54.000 -0.009 0.000 0.992 249 D CB 0.918 41.700 40.800 -0.029 0.000 1.058 249 D HN -0.038 nan 8.370 nan 0.000 0.516 250 S N 1.069 116.852 115.700 0.137 0.000 2.707 250 S HA 0.510 4.981 4.470 0.002 0.000 0.276 250 S C 0.467 175.239 174.600 0.287 0.000 1.179 250 S CA -0.983 57.369 58.200 0.254 0.000 0.992 250 S CB 0.737 64.216 63.200 0.466 0.000 1.030 250 S HN 0.331 nan 8.310 nan 0.000 0.554 251 R N 1.598 122.252 120.500 0.257 0.000 2.784 251 R HA 0.129 4.470 4.340 0.002 0.000 0.266 251 R C -0.139 176.366 176.300 0.340 0.000 1.044 251 R CA -0.254 55.981 56.100 0.225 0.000 1.151 251 R CB 0.049 30.424 30.300 0.124 0.000 1.037 251 R HN 0.460 nan 8.270 nan 0.000 0.478 252 D N 2.235 122.783 120.400 0.247 0.000 2.398 252 D HA -0.021 4.620 4.640 0.002 0.000 0.250 252 D C 0.440 176.817 176.300 0.128 0.000 1.287 252 D CA 0.215 54.342 54.000 0.212 0.000 0.992 252 D CB 0.176 41.076 40.800 0.166 0.000 1.071 252 D HN 0.461 nan 8.370 nan 0.000 0.514 253 L N 2.442 123.729 121.223 0.107 0.000 2.551 253 L HA -0.076 4.265 4.340 0.002 0.000 0.228 253 L C 2.080 178.981 176.870 0.051 0.000 1.153 253 L CA 0.010 54.867 54.840 0.028 0.000 0.851 253 L CB -0.192 41.806 42.059 -0.101 0.000 0.959 253 L HN 0.492 nan 8.230 nan 0.000 0.451 254 c N -0.017 118.626 118.600 0.072 0.000 2.449 254 c HA -0.081 4.491 4.570 0.002 0.000 0.283 254 c C 2.291 176.443 174.090 0.104 0.000 1.453 254 c CA 0.304 56.694 56.329 0.100 0.000 1.779 254 c CB -0.679 41.886 42.510 0.092 0.000 1.779 254 c HN 0.549 nan 8.230 nan 0.000 0.546 255 Q N 0.533 120.381 119.800 0.080 0.000 2.320 255 Q HA 0.144 4.485 4.340 0.002 0.000 0.201 255 Q C 0.132 176.163 176.000 0.053 0.000 0.910 255 Q CA 0.189 56.032 55.803 0.067 0.000 0.946 255 Q CB -0.446 28.329 28.738 0.062 0.000 1.062 255 Q HN 0.733 nan 8.270 nan 0.000 0.503 256 D N 0.842 121.274 120.400 0.052 0.000 2.399 256 D HA 0.008 4.650 4.640 0.002 0.000 0.241 256 D C -1.505 174.819 176.300 0.040 0.000 1.133 256 D CA -1.456 52.569 54.000 0.041 0.000 0.890 256 D CB 1.387 42.211 40.800 0.040 0.000 1.201 256 D HN -0.166 nan 8.370 nan 0.000 0.432 257 P HA -0.180 nan 4.420 nan 0.000 0.215 257 P C 1.201 178.529 177.300 0.048 0.000 1.157 257 P CA 1.985 65.104 63.100 0.032 0.000 0.874 257 P CB -0.175 31.542 31.700 0.028 0.000 0.790 258 T N -3.402 111.198 114.554 0.076 0.000 2.962 258 T HA -0.086 4.265 4.350 0.002 0.000 0.270 258 T C 1.742 176.538 174.700 0.160 0.000 1.088 258 T CA 0.805 62.995 62.100 0.151 0.000 1.127 258 T CB -0.937 68.035 68.868 0.173 0.000 0.883 258 T HN -0.132 nan 8.240 nan 0.000 0.493 259 I N 1.287 121.906 120.570 0.082 0.000 2.252 259 I HA -0.018 4.154 4.170 0.002 0.000 0.245 259 I C 2.517 178.546 176.117 -0.146 0.000 1.102 259 I CA 1.098 62.401 61.300 0.006 0.000 1.385 259 I CB -0.864 37.191 38.000 0.091 0.000 1.064 259 I HN 0.242 nan 8.210 nan 0.000 0.414 260 K N 0.715 121.072 120.400 -0.072 0.000 2.097 260 K HA -0.185 4.136 4.320 0.002 0.000 0.206 260 K C 1.905 178.419 176.600 -0.145 0.000 1.049 260 K CA 0.913 57.136 56.287 -0.107 0.000 0.933 260 K CB -0.304 32.175 32.500 -0.035 0.000 0.717 260 K HN 0.435 nan 8.250 nan 0.000 0.442 261 E N 0.807 120.964 120.200 -0.073 0.000 2.038 261 E HA -0.211 4.140 4.350 0.002 0.000 0.195 261 E C 2.012 178.503 176.600 -0.182 0.000 1.000 261 E CA 0.998 57.374 56.400 -0.039 0.000 0.803 261 E CB -0.067 29.704 29.700 0.118 0.000 0.750 261 E HN 0.049 nan 8.360 nan 0.000 0.448 262 L N 1.883 122.880 121.223 -0.376 0.000 2.013 262 L HA -0.248 4.093 4.340 0.002 0.000 0.212 262 L C 2.226 178.639 176.870 -0.761 0.000 1.073 262 L CA 2.303 56.646 54.840 -0.829 0.000 0.753 262 L CB -0.779 40.647 42.059 -1.055 0.000 0.890 262 L HN 0.236 nan 8.230 nan 0.000 0.432 263 E N -0.880 118.779 120.200 -0.901 0.000 2.049 263 E HA -0.283 4.069 4.350 0.002 0.000 0.198 263 E C 2.197 178.560 176.600 -0.396 0.000 1.007 263 E CA 1.928 57.796 56.400 -0.886 0.000 0.809 263 E CB -0.218 29.103 29.700 -0.632 0.000 0.749 263 E HN 0.714 nan 8.360 nan 0.000 0.450 264 S N -0.161 115.375 115.700 -0.273 0.000 2.428 264 S HA -0.067 4.404 4.470 0.002 0.000 0.230 264 S C 2.066 176.588 174.600 -0.130 0.000 1.014 264 S CA 0.617 58.727 58.200 -0.151 0.000 0.957 264 S CB -0.367 62.775 63.200 -0.096 0.000 0.784 264 S HN 0.322 nan 8.310 nan 0.000 0.499 265 I N 2.181 122.654 120.570 -0.162 0.000 2.179 265 I HA -0.140 4.031 4.170 0.002 0.000 0.242 265 I C 2.597 178.628 176.117 -0.142 0.000 1.088 265 I CA 1.810 63.037 61.300 -0.122 0.000 1.357 265 I CB -0.450 37.476 38.000 -0.123 0.000 1.051 265 I HN 0.462 nan 8.210 nan 0.000 0.409 266 I N -1.146 119.299 120.570 -0.209 0.000 2.394 266 I HA -0.180 3.991 4.170 0.002 0.000 0.251 266 I C 2.491 178.558 176.117 -0.084 0.000 1.136 266 I CA 1.400 62.609 61.300 -0.151 0.000 1.425 266 I CB -0.376 37.542 38.000 -0.137 0.000 1.079 266 I HN 0.013 nan 8.210 nan 0.000 0.425 267 S N 1.757 117.409 115.700 -0.080 0.000 2.374 267 S HA -0.202 4.269 4.470 0.002 0.000 0.227 267 S C 1.855 176.434 174.600 -0.035 0.000 1.037 267 S CA 1.948 60.123 58.200 -0.042 0.000 1.024 267 S CB -0.473 62.701 63.200 -0.043 0.000 0.861 267 S HN 0.564 nan 8.310 nan 0.000 0.456 268 K N 0.749 121.123 120.400 -0.043 0.000 2.439 268 K HA 0.093 4.415 4.320 0.002 0.000 0.197 268 K C 1.597 178.184 176.600 -0.022 0.000 1.041 268 K CA 0.444 56.715 56.287 -0.026 0.000 0.970 268 K CB -0.026 32.462 32.500 -0.020 0.000 0.773 268 K HN 0.256 nan 8.250 nan 0.000 0.479 269 R N 1.019 121.500 120.500 -0.032 0.000 2.335 269 R HA 0.109 4.450 4.340 0.002 0.000 0.223 269 R C -0.143 176.142 176.300 -0.025 0.000 0.940 269 R CA -0.042 56.041 56.100 -0.028 0.000 1.086 269 R CB -0.154 30.119 30.300 -0.045 0.000 1.073 269 R HN 0.204 nan 8.270 nan 0.000 0.504 270 N N 0.770 119.458 118.700 -0.021 0.000 2.747 270 N HA -0.194 4.547 4.740 0.002 0.000 0.249 270 N C -0.793 174.708 175.510 -0.015 0.000 1.107 270 N CA 1.014 54.055 53.050 -0.015 0.000 0.707 270 N CB -0.900 37.579 38.487 -0.013 0.000 1.054 270 N HN 0.303 nan 8.380 nan 0.000 0.555 271 I N 1.291 121.851 120.570 -0.017 0.000 2.404 271 I HA 0.147 4.318 4.170 0.002 0.000 0.293 271 I C 0.891 177.018 176.117 0.017 0.000 0.992 271 I CA -0.548 60.746 61.300 -0.010 0.000 1.149 271 I CB 1.662 39.648 38.000 -0.023 0.000 1.315 271 I HN -0.093 nan 8.210 nan 0.000 0.446 272 Q N 4.038 123.852 119.800 0.022 0.000 2.443 272 Q HA 0.351 4.692 4.340 0.002 0.000 0.232 272 Q C -1.188 174.879 176.000 0.112 0.000 1.026 272 Q CA 0.090 55.923 55.803 0.051 0.000 0.924 272 Q CB 1.323 30.071 28.738 0.017 0.000 1.256 272 Q HN 0.441 nan 8.270 nan 0.000 0.519 273 F N 0.017 119.935 119.950 -0.053 0.000 2.565 273 F HA 0.520 5.049 4.527 0.002 0.000 0.313 273 F C -0.805 174.973 175.800 -0.037 0.000 1.091 273 F CA -0.433 57.532 58.000 -0.059 0.000 0.915 273 F CB 2.166 41.127 39.000 -0.065 0.000 1.208 273 F HN 0.462 nan 8.300 nan 0.000 0.453 274 S N 4.242 119.345 115.700 -0.995 0.000 2.556 274 S HA 0.803 5.274 4.470 0.002 0.000 0.271 274 S C -1.753 172.293 174.600 -0.923 0.000 1.135 274 S CA -0.444 57.373 58.200 -0.638 0.000 0.858 274 S CB 1.318 64.324 63.200 -0.324 0.000 1.114 274 S HN 1.063 nan 8.310 nan 0.000 0.468 275 c N 3.324 121.686 118.600 -0.396 0.000 3.086 275 c HA 0.833 5.404 4.570 0.002 0.000 0.311 275 c C -1.998 172.071 174.090 -0.036 0.000 1.260 275 c CA -0.416 55.786 56.329 -0.211 0.000 1.426 275 c CB 1.291 43.785 42.510 -0.027 0.000 1.826 275 c HN 0.981 nan 8.230 nan 0.000 0.474 276 K N 3.576 123.994 120.400 0.031 0.000 2.523 276 K HA 0.385 4.707 4.320 0.002 0.000 0.257 276 K C -1.361 175.182 176.600 -0.094 0.000 0.932 276 K CA -0.550 55.722 56.287 -0.025 0.000 0.812 276 K CB 1.893 34.358 32.500 -0.058 0.000 1.326 276 K HN 0.706 nan 8.250 nan 0.000 0.433 277 N N 2.753 121.323 118.700 -0.216 0.000 2.455 277 N HA 0.304 5.046 4.740 0.002 0.000 0.280 277 N C -0.372 174.819 175.510 -0.531 0.000 1.055 277 N CA -0.178 52.624 53.050 -0.413 0.000 0.961 277 N CB 1.288 39.209 38.487 -0.943 0.000 1.121 277 N HN 0.404 nan 8.380 nan 0.000 0.476 278 I N 3.614 123.925 120.570 -0.432 0.000 2.310 278 I HA 0.084 4.255 4.170 0.002 0.000 0.287 278 I C 0.510 176.408 176.117 -0.365 0.000 1.073 278 I CA -0.462 60.576 61.300 -0.436 0.000 1.216 278 I CB 0.114 37.784 38.000 -0.550 0.000 1.415 278 I HN 0.481 nan 8.210 nan 0.000 0.480 279 Y N 4.487 124.585 120.300 -0.337 0.000 2.293 279 Y HA 0.018 4.569 4.550 0.002 0.000 0.291 279 Y C 1.117 176.906 175.900 -0.186 0.000 1.137 279 Y CA 1.000 58.814 58.100 -0.477 0.000 1.202 279 Y CB 0.065 38.292 38.460 -0.388 0.000 0.990 279 Y HN 0.366 nan 8.280 nan 0.000 0.537 280 R N -0.514 120.014 120.500 0.046 0.000 2.545 280 R HA 0.191 4.533 4.340 0.002 0.000 0.289 280 R C -2.382 173.959 176.300 0.068 0.000 1.327 280 R CA -1.499 54.636 56.100 0.058 0.000 1.040 280 R CB 1.275 31.608 30.300 0.055 0.000 1.176 280 R HN -0.051 nan 8.270 nan 0.000 0.518 281 P HA -0.211 nan 4.420 nan 0.000 0.216 281 P C 0.636 178.032 177.300 0.160 0.000 1.150 281 P CA 1.278 64.445 63.100 0.111 0.000 0.837 281 P CB 0.304 32.048 31.700 0.072 0.000 0.786 282 D N -0.080 120.378 120.400 0.098 0.000 2.117 282 D HA -0.197 4.444 4.640 0.002 0.000 0.197 282 D C 1.726 178.067 176.300 0.068 0.000 0.987 282 D CA 1.319 55.364 54.000 0.074 0.000 0.829 282 D CB -0.985 39.842 40.800 0.046 0.000 0.961 282 D HN 0.179 nan 8.370 nan 0.000 0.460 283 K N -0.675 119.769 120.400 0.073 0.000 2.366 283 K HA -0.064 4.258 4.320 0.002 0.000 0.198 283 K C 1.859 178.502 176.600 0.072 0.000 1.044 283 K CA -0.002 56.316 56.287 0.051 0.000 0.973 283 K CB -0.153 32.372 32.500 0.042 0.000 0.767 283 K HN 0.132 nan 8.250 nan 0.000 0.475 284 F N 1.404 121.328 119.950 -0.043 0.000 2.128 284 F HA -0.103 4.426 4.527 0.002 0.000 0.295 284 F C 1.689 177.473 175.800 -0.027 0.000 1.100 284 F CA 1.089 59.044 58.000 -0.075 0.000 1.260 284 F CB -0.280 38.642 39.000 -0.130 0.000 1.009 284 F HN -0.109 nan 8.300 nan 0.000 0.476 285 L N 0.021 121.183 121.223 -0.102 0.000 2.046 285 L HA -0.212 4.130 4.340 0.002 0.000 0.208 285 L C 2.548 179.333 176.870 -0.141 0.000 1.077 285 L CA 1.642 56.385 54.840 -0.161 0.000 0.747 285 L CB -0.691 41.380 42.059 0.021 0.000 0.896 285 L HN 0.267 nan 8.230 nan 0.000 0.432 286 Q N -0.463 119.291 119.800 -0.077 0.000 2.084 286 Q HA -0.207 4.134 4.340 0.002 0.000 0.202 286 Q C 2.316 178.261 176.000 -0.092 0.000 0.978 286 Q CA 2.129 57.894 55.803 -0.063 0.000 0.844 286 Q CB -0.344 28.376 28.738 -0.030 0.000 0.898 286 Q HN 0.506 nan 8.270 nan 0.000 0.426 287 c N -1.170 117.359 118.600 -0.118 0.000 2.435 287 c HA -0.001 4.570 4.570 0.002 0.000 0.279 287 c C 2.523 176.507 174.090 -0.177 0.000 1.321 287 c CA 0.449 56.702 56.329 -0.126 0.000 1.752 287 c CB -0.849 41.597 42.510 -0.106 0.000 1.959 287 c HN 0.380 nan 8.230 nan 0.000 0.500 288 V N 1.336 121.074 119.914 -0.293 0.000 2.295 288 V HA -0.234 3.887 4.120 0.002 0.000 0.246 288 V C 2.419 178.429 176.094 -0.140 0.000 1.049 288 V CA 1.903 64.056 62.300 -0.246 0.000 1.024 288 V CB -0.560 31.073 31.823 -0.317 0.000 0.648 288 V HN 0.589 nan 8.190 nan 0.000 0.447 289 K N 0.488 120.815 120.400 -0.121 0.000 2.007 289 K HA -0.022 4.299 4.320 0.002 0.000 0.206 289 K C 0.667 177.227 176.600 -0.067 0.000 1.047 289 K CA 1.124 57.362 56.287 -0.083 0.000 0.937 289 K CB -0.146 32.315 32.500 -0.065 0.000 0.718 289 K HN 0.443 nan 8.250 nan 0.000 0.438 290 N N 2.427 121.089 118.700 -0.064 0.000 3.194 290 N HA 0.185 4.927 4.740 0.002 0.000 0.271 290 N C -2.765 172.715 175.510 -0.049 0.000 1.308 290 N CA -1.102 51.919 53.050 -0.048 0.000 1.042 290 N CB 1.061 39.525 38.487 -0.039 0.000 1.310 290 N HN 0.080 nan 8.380 nan 0.000 0.502 291 P HA 0.118 nan 4.420 nan 0.000 0.276 291 P C 0.290 177.570 177.300 -0.033 0.000 1.235 291 P CA 0.326 63.397 63.100 -0.048 0.000 0.772 291 P CB 0.927 32.601 31.700 -0.043 0.000 0.871 292 E N 0.195 120.376 120.200 -0.032 0.000 3.760 292 E HA -0.275 4.077 4.350 0.002 0.000 0.317 292 E C 0.597 177.186 176.600 -0.019 0.000 0.730 292 E CA 1.460 57.847 56.400 -0.021 0.000 1.106 292 E CB -1.343 28.348 29.700 -0.015 0.000 1.574 292 E HN 0.556 nan 8.360 nan 0.000 0.451 293 D N 0.665 121.052 120.400 -0.022 0.000 2.078 293 D HA -0.087 4.554 4.640 0.002 0.000 0.193 293 D C 1.611 177.900 176.300 -0.017 0.000 0.990 293 D CA 1.789 55.778 54.000 -0.019 0.000 0.827 293 D CB -0.285 40.502 40.800 -0.021 0.000 0.975 293 D HN 0.403 nan 8.370 nan 0.000 0.451 294 S N 0.297 115.986 115.700 -0.019 0.000 2.632 294 S HA 0.094 4.565 4.470 0.002 0.000 0.267 294 S C 1.038 175.628 174.600 -0.016 0.000 1.193 294 S CA -0.014 58.176 58.200 -0.017 0.000 1.003 294 S CB 0.736 63.926 63.200 -0.017 0.000 1.073 294 S HN 0.207 nan 8.310 nan 0.000 0.553 295 S N -0.939 114.753 115.700 -0.014 0.000 3.042 295 S HA -0.088 4.383 4.470 0.002 0.000 0.255 295 S C 0.606 175.198 174.600 -0.014 0.000 1.002 295 S CA 0.009 58.201 58.200 -0.014 0.000 1.121 295 S CB -2.435 60.756 63.200 -0.014 0.000 0.887 295 S HN 0.613 nan 8.310 nan 0.000 0.532 296 c N 0.000 118.590 118.600 -0.016 0.000 2.653 296 c HA 0.000 4.571 4.570 0.002 0.000 0.325 296 c CA 0.000 56.319 56.329 -0.017 0.000 1.963 296 c CB 0.000 42.494 42.510 -0.027 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568