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 2fjf_1_M DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVS TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYTTPPTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.008 0.000 2.045 1 D CA 0.000 54.003 54.000 0.005 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 I N 2.325 122.897 120.570 0.005 0.000 2.505 2 I HA 0.051 4.221 4.170 -0.000 0.000 0.287 2 I C 0.677 176.792 176.117 -0.003 0.000 1.104 2 I CA 0.136 61.439 61.300 0.005 0.000 1.387 2 I CB 0.415 38.418 38.000 0.005 0.000 1.404 2 I HN 0.086 nan 8.210 nan 0.000 0.528 3 Q N 6.858 126.663 119.800 0.008 0.000 2.267 3 Q HA 0.378 4.718 4.340 -0.000 0.000 0.255 3 Q C -0.709 175.296 176.000 0.010 0.000 0.923 3 Q CA -0.408 55.403 55.803 0.014 0.000 0.925 3 Q CB 1.638 30.390 28.738 0.024 0.000 1.195 3 Q HN 0.472 nan 8.270 nan 0.000 0.417 4 M N 2.657 122.262 119.600 0.009 0.000 2.072 4 M HA 0.298 4.778 4.480 -0.000 0.000 0.331 4 M C -0.626 175.699 176.300 0.040 0.000 1.004 4 M CA -0.366 54.934 55.300 0.001 0.000 0.952 4 M CB 1.090 33.660 32.600 -0.050 0.000 1.511 4 M HN 0.351 nan 8.290 nan 0.000 0.422 5 T N 3.439 118.025 114.554 0.053 0.000 2.771 5 T HA 0.499 4.849 4.350 -0.000 0.000 0.281 5 T C 0.082 174.840 174.700 0.096 0.000 0.982 5 T CA -0.573 61.571 62.100 0.073 0.000 0.978 5 T CB 1.543 70.451 68.868 0.067 0.000 0.930 5 T HN 0.497 nan 8.240 nan 0.000 0.447 6 Q N 1.608 121.475 119.800 0.111 0.000 2.266 6 Q HA 0.689 5.029 4.340 -0.000 0.000 0.261 6 Q C -0.702 175.373 176.000 0.124 0.000 0.985 6 Q CA -0.805 55.086 55.803 0.147 0.000 0.873 6 Q CB 1.672 30.513 28.738 0.172 0.000 1.306 6 Q HN 0.763 nan 8.270 nan 0.000 0.447 7 S N 1.667 117.447 115.700 0.133 0.000 2.540 7 S HA 0.628 5.098 4.470 -0.000 0.000 0.275 7 S C -2.648 172.007 174.600 0.091 0.000 1.123 7 S CA -1.339 56.919 58.200 0.097 0.000 0.907 7 S CB 1.779 65.026 63.200 0.078 0.000 1.081 7 S HN 0.400 nan 8.310 nan 0.000 0.476 8 P HA 0.429 nan 4.420 nan 0.000 0.293 8 P C 0.411 177.750 177.300 0.066 0.000 1.304 8 P CA -0.576 62.560 63.100 0.060 0.000 0.767 8 P CB 0.713 32.441 31.700 0.047 0.000 1.247 9 S N -1.396 114.337 115.700 0.055 0.000 2.406 9 S HA 0.025 4.495 4.470 -0.000 0.000 0.228 9 S C 1.043 175.671 174.600 0.047 0.000 1.020 9 S CA 1.046 59.276 58.200 0.050 0.000 0.965 9 S CB -0.312 62.913 63.200 0.042 0.000 0.798 9 S HN 0.785 nan 8.310 nan 0.000 0.488 10 S N -0.046 115.683 115.700 0.049 0.000 2.596 10 S HA 0.712 5.182 4.470 -0.000 0.000 0.270 10 S C -1.593 173.042 174.600 0.060 0.000 1.155 10 S CA -1.051 57.183 58.200 0.057 0.000 0.827 10 S CB 1.416 64.647 63.200 0.051 0.000 1.130 10 S HN 0.311 nan 8.310 nan 0.000 0.467 11 L N -0.792 120.476 121.223 0.074 0.000 2.506 11 L HA 0.908 5.248 4.340 -0.000 0.000 0.257 11 L C -0.931 175.998 176.870 0.098 0.000 0.964 11 L CA -0.655 54.228 54.840 0.072 0.000 0.836 11 L CB 1.748 43.838 42.059 0.053 0.000 1.384 11 L HN 0.583 nan 8.230 nan 0.000 0.410 12 S N 0.861 116.623 115.700 0.104 0.000 2.509 12 S HA 0.992 5.462 4.470 -0.000 0.000 0.297 12 S C -0.212 174.445 174.600 0.095 0.000 1.118 12 S CA -0.104 58.177 58.200 0.135 0.000 1.074 12 S CB 1.551 64.866 63.200 0.191 0.000 1.038 12 S HN 1.156 nan 8.310 nan 0.000 0.498 13 A N 1.753 124.624 122.820 0.086 0.000 2.606 13 A HA 0.818 5.138 4.320 -0.000 0.000 0.293 13 A C -0.430 177.173 177.584 0.031 0.000 1.082 13 A CA -0.780 51.284 52.037 0.046 0.000 0.685 13 A CB 1.206 20.219 19.000 0.022 0.000 1.284 13 A HN 0.620 nan 8.150 nan 0.000 0.408 14 S N -0.388 115.314 115.700 0.004 0.000 2.672 14 S HA 0.498 4.968 4.470 -0.000 0.000 0.276 14 S C 0.229 174.812 174.600 -0.028 0.000 1.207 14 S CA -0.564 57.625 58.200 -0.019 0.000 1.002 14 S CB 1.335 64.519 63.200 -0.027 0.000 0.998 14 S HN 0.784 nan 8.310 nan 0.000 0.542 15 V N 2.086 121.976 119.914 -0.041 0.000 2.644 15 V HA 0.283 4.403 4.120 -0.000 0.000 0.305 15 V C 1.524 177.588 176.094 -0.050 0.000 1.053 15 V CA 1.544 63.815 62.300 -0.049 0.000 1.186 15 V CB -0.375 31.412 31.823 -0.060 0.000 0.895 15 V HN 1.287 nan 8.190 nan 0.000 0.490 16 G N 3.522 112.287 108.800 -0.058 0.000 2.176 16 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.253 16 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.253 16 G C -0.019 174.844 174.900 -0.061 0.000 0.979 16 G CA 0.126 45.190 45.100 -0.061 0.000 0.641 16 G HN 0.687 nan 8.290 nan 0.000 0.530 17 D N -0.057 120.310 120.400 -0.055 0.000 2.357 17 D HA 0.449 5.089 4.640 -0.000 0.000 0.242 17 D C 0.860 177.117 176.300 -0.073 0.000 1.153 17 D CA -0.214 53.755 54.000 -0.052 0.000 0.918 17 D CB 0.628 41.406 40.800 -0.036 0.000 1.181 17 D HN 0.405 nan 8.370 nan 0.000 0.435 18 R N 0.906 121.364 120.500 -0.070 0.000 2.221 18 R HA 0.428 4.768 4.340 -0.000 0.000 0.327 18 R C -1.323 174.926 176.300 -0.086 0.000 1.033 18 R CA -0.442 55.605 56.100 -0.088 0.000 0.887 18 R CB 0.447 30.700 30.300 -0.077 0.000 1.057 18 R HN 0.123 nan 8.270 nan 0.000 0.455 19 V N 4.187 124.031 119.914 -0.116 0.000 2.495 19 V HA 0.413 4.533 4.120 -0.000 0.000 0.298 19 V C -0.323 175.684 176.094 -0.146 0.000 1.031 19 V CA -0.615 61.616 62.300 -0.115 0.000 0.871 19 V CB 1.954 33.703 31.823 -0.124 0.000 0.988 19 V HN 0.978 nan 8.190 nan 0.000 0.432 20 T N 3.174 117.658 114.554 -0.117 0.000 2.848 20 T HA 0.792 5.142 4.350 -0.000 0.000 0.285 20 T C -0.875 173.763 174.700 -0.103 0.000 0.995 20 T CA -0.513 61.508 62.100 -0.132 0.000 0.970 20 T CB 1.292 70.102 68.868 -0.097 0.000 0.976 20 T HN 0.328 nan 8.240 nan 0.000 0.441 21 I N 3.440 123.922 120.570 -0.146 0.000 2.441 21 I HA 0.489 4.659 4.170 -0.000 0.000 0.295 21 I C 0.948 177.096 176.117 0.051 0.000 0.994 21 I CA -0.869 60.402 61.300 -0.049 0.000 1.144 21 I CB 2.298 40.254 38.000 -0.074 0.000 1.314 21 I HN 0.924 nan 8.210 nan 0.000 0.445 22 T N 1.977 116.625 114.554 0.157 0.000 2.936 22 T HA 0.602 4.952 4.350 -0.000 0.000 0.282 22 T C -0.642 174.281 174.700 0.372 0.000 1.003 22 T CA -0.688 61.562 62.100 0.249 0.000 1.005 22 T CB 1.843 70.803 68.868 0.152 0.000 1.097 22 T HN 0.757 nan 8.240 nan 0.000 0.532 23 c N 2.306 121.131 118.600 0.374 0.000 2.705 23 c HA 0.740 5.310 4.570 -0.000 0.000 0.369 23 c C -0.720 173.523 174.090 0.254 0.000 1.069 23 c CA -0.701 55.794 56.329 0.277 0.000 1.260 23 c CB 0.245 42.857 42.510 0.170 0.000 1.764 23 c HN 1.266 nan 8.230 nan 0.000 0.469 24 R N 4.549 125.150 120.500 0.168 0.000 2.387 24 R HA 0.789 5.129 4.340 -0.000 0.000 0.314 24 R C -0.215 176.153 176.300 0.114 0.000 0.958 24 R CA 0.108 56.302 56.100 0.157 0.000 0.846 24 R CB 1.378 31.744 30.300 0.109 0.000 1.147 24 R HN 0.976 nan 8.270 nan 0.000 0.447 25 A N 2.572 125.477 122.820 0.141 0.000 2.304 25 A HA 0.290 4.610 4.320 -0.000 0.000 0.301 25 A C 0.927 178.550 177.584 0.064 0.000 1.132 25 A CA -0.134 51.948 52.037 0.075 0.000 0.819 25 A CB 1.041 20.090 19.000 0.083 0.000 1.094 25 A HN 1.020 nan 8.150 nan 0.000 0.492 26 S N 0.718 116.442 115.700 0.040 0.000 2.453 26 S HA -0.005 4.465 4.470 -0.000 0.000 0.231 26 S C 0.614 175.236 174.600 0.036 0.000 1.005 26 S CA 1.075 59.297 58.200 0.036 0.000 0.949 26 S CB -0.408 62.809 63.200 0.028 0.000 0.774 26 S HN 0.926 nan 8.310 nan 0.000 0.510 27 Q N -0.686 119.137 119.800 0.039 0.000 2.565 27 Q HA 0.482 4.822 4.340 -0.000 0.000 0.294 27 Q C -2.010 174.011 176.000 0.036 0.000 1.005 27 Q CA -1.140 54.685 55.803 0.037 0.000 0.771 27 Q CB 0.394 29.156 28.738 0.040 0.000 1.486 27 Q HN -0.056 nan 8.270 nan 0.000 0.422 28 D N 1.259 121.669 120.400 0.018 0.000 2.458 28 D HA 0.148 4.788 4.640 -0.000 0.000 0.243 28 D C 0.381 176.611 176.300 -0.117 0.000 1.146 28 D CA 0.290 54.278 54.000 -0.020 0.000 0.877 28 D CB 1.618 42.396 40.800 -0.038 0.000 1.176 28 D HN 0.484 nan 8.370 nan 0.000 0.461 29 V N 0.024 119.841 119.914 -0.161 0.000 2.991 29 V HA 0.260 4.380 4.120 -0.000 0.000 0.355 29 V C 0.814 176.562 176.094 -0.575 0.000 1.384 29 V CA 0.065 62.102 62.300 -0.438 0.000 1.171 29 V CB -0.028 31.694 31.823 -0.169 0.000 1.190 29 V HN 0.635 nan 8.190 nan 0.000 0.540 30 S N 2.402 117.833 115.700 -0.448 0.000 3.938 30 S HA -0.313 4.157 4.470 -0.000 0.000 0.624 30 S C 1.195 175.830 174.600 0.057 0.000 2.186 30 S CA 2.842 60.907 58.200 -0.225 0.000 4.144 30 S CB -1.536 61.477 63.200 -0.312 0.000 0.230 30 S HN 1.972 nan 8.310 nan 0.000 0.755 31 T N -0.291 114.326 114.554 0.106 0.000 3.174 31 T HA 0.702 5.052 4.350 -0.000 0.000 0.269 31 T C 0.265 175.072 174.700 0.177 0.000 1.017 31 T CA 0.677 62.923 62.100 0.242 0.000 0.899 31 T CB 0.396 69.388 68.868 0.207 0.000 1.077 31 T HN 1.312 nan 8.240 nan 0.000 0.552 32 A N 1.488 124.361 122.820 0.089 0.000 3.077 32 A HA 0.593 4.913 4.320 -0.000 0.000 0.255 32 A C 0.096 177.627 177.584 -0.088 0.000 1.728 32 A CA -0.330 51.751 52.037 0.073 0.000 1.383 32 A CB -0.729 18.390 19.000 0.199 0.000 1.097 32 A HN 0.424 nan 8.150 nan 0.000 0.634 33 V N 0.348 120.165 119.914 -0.161 0.000 2.680 33 V HA 0.770 4.890 4.120 -0.000 0.000 0.309 33 V C 0.291 176.261 176.094 -0.208 0.000 1.052 33 V CA -0.163 61.910 62.300 -0.378 0.000 0.908 33 V CB 1.754 33.038 31.823 -0.900 0.000 1.001 33 V HN 0.781 nan 8.190 nan 0.000 0.431 34 A N 3.496 126.148 122.820 -0.280 0.000 2.423 34 A HA 0.938 5.258 4.320 -0.000 0.000 0.304 34 A C -1.929 175.441 177.584 -0.355 0.000 1.104 34 A CA -0.585 51.327 52.037 -0.208 0.000 0.757 34 A CB 1.333 20.215 19.000 -0.197 0.000 1.313 34 A HN 0.792 nan 8.150 nan 0.000 0.423 35 W N -0.289 120.875 121.300 -0.227 0.000 2.819 35 W HA 0.675 5.335 4.660 -0.000 0.000 0.337 35 W C -1.235 175.117 176.519 -0.278 0.000 1.077 35 W CA 0.014 57.316 57.345 -0.073 0.000 1.226 35 W CB 1.652 31.137 29.460 0.041 0.000 1.419 35 W HN 0.633 nan 8.180 nan 0.000 0.502 36 Y N 0.860 121.426 120.300 0.442 0.000 2.570 36 Y HA 0.440 4.990 4.550 -0.000 0.000 0.345 36 Y C -0.151 175.900 175.900 0.251 0.000 1.014 36 Y CA -1.377 56.895 58.100 0.287 0.000 1.063 36 Y CB 2.210 40.820 38.460 0.250 0.000 1.272 36 Y HN 0.272 nan 8.280 nan 0.000 0.477 37 Q N 2.329 122.260 119.800 0.218 0.000 2.340 37 Q HA 0.385 4.725 4.340 -0.000 0.000 0.268 37 Q C -1.658 174.329 176.000 -0.022 0.000 1.031 37 Q CA -0.823 54.912 55.803 -0.114 0.000 0.804 37 Q CB 2.105 30.720 28.738 -0.204 0.000 1.286 37 Q HN 0.813 nan 8.270 nan 0.000 0.448 38 Q N 3.273 123.029 119.800 -0.073 0.000 2.337 38 Q HA 0.426 4.766 4.340 -0.000 0.000 0.270 38 Q C -1.519 174.429 176.000 -0.086 0.000 1.043 38 Q CA -0.542 55.254 55.803 -0.012 0.000 0.794 38 Q CB 1.801 30.605 28.738 0.110 0.000 1.281 38 Q HN 0.499 nan 8.270 nan 0.000 0.446 39 K N 3.421 123.778 120.400 -0.073 0.000 2.208 39 K HA 0.509 4.829 4.320 -0.000 0.000 0.247 39 K C -2.550 174.000 176.600 -0.083 0.000 0.953 39 K CA -2.121 54.099 56.287 -0.112 0.000 0.837 39 K CB 1.534 33.981 32.500 -0.088 0.000 1.131 39 K HN 0.428 nan 8.250 nan 0.000 0.431 40 P HA -0.095 nan 4.420 nan 0.000 0.260 40 P C 0.407 177.680 177.300 -0.045 0.000 1.172 40 P CA 1.166 64.225 63.100 -0.069 0.000 0.760 40 P CB 0.263 31.915 31.700 -0.080 0.000 0.773 41 G N 1.720 110.499 108.800 -0.036 0.000 2.159 41 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.256 41 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.256 41 G C 0.040 174.924 174.900 -0.026 0.000 0.977 41 G CA -0.074 45.009 45.100 -0.028 0.000 0.652 41 G HN 0.552 nan 8.290 nan 0.000 0.531 42 K N -0.084 120.298 120.400 -0.030 0.000 2.385 42 K HA 0.741 5.061 4.320 -0.000 0.000 0.248 42 K C 0.353 176.930 176.600 -0.037 0.000 0.955 42 K CA -0.267 56.006 56.287 -0.024 0.000 0.816 42 K CB 2.195 34.689 32.500 -0.010 0.000 1.250 42 K HN 0.499 nan 8.250 nan 0.000 0.434 43 A N 2.686 125.484 122.820 -0.036 0.000 2.425 43 A HA 0.326 4.646 4.320 -0.000 0.000 0.242 43 A C -2.221 175.340 177.584 -0.038 0.000 1.077 43 A CA -0.892 51.111 52.037 -0.057 0.000 0.781 43 A CB -0.597 18.375 19.000 -0.047 0.000 1.020 43 A HN 0.352 nan 8.150 nan 0.000 0.494 44 P HA 0.157 nan 4.420 nan 0.000 0.267 44 P C -0.576 176.790 177.300 0.110 0.000 1.200 44 P CA 0.165 63.266 63.100 0.002 0.000 0.772 44 P CB 0.378 31.987 31.700 -0.151 0.000 0.855 45 K N 2.435 122.950 120.400 0.191 0.000 2.376 45 K HA 0.368 4.688 4.320 -0.000 0.000 0.257 45 K C -0.842 175.886 176.600 0.214 0.000 0.939 45 K CA -1.009 55.383 56.287 0.176 0.000 0.809 45 K CB 0.741 33.301 32.500 0.099 0.000 1.121 45 K HN 0.240 nan 8.250 nan 0.000 0.425 46 L N 5.635 126.933 121.223 0.125 0.000 2.499 46 L HA 0.074 4.414 4.340 -0.000 0.000 0.273 46 L C -0.049 176.787 176.870 -0.056 0.000 1.195 46 L CA 0.754 55.490 54.840 -0.173 0.000 0.882 46 L CB 0.361 42.146 42.059 -0.458 0.000 1.133 46 L HN 0.870 nan 8.230 nan 0.000 0.483 47 L N 4.683 125.855 121.223 -0.085 0.000 2.588 47 L HA 0.365 4.705 4.340 -0.000 0.000 0.194 47 L C -0.019 176.929 176.870 0.131 0.000 1.070 47 L CA -0.016 54.823 54.840 -0.001 0.000 0.852 47 L CB 0.307 42.306 42.059 -0.100 0.000 1.199 47 L HN 0.455 nan 8.230 nan 0.000 0.486 48 I N -0.446 120.206 120.570 0.136 0.000 2.569 48 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 48 I C -1.200 175.039 176.117 0.203 0.000 1.088 48 I CA -0.598 60.824 61.300 0.203 0.000 1.047 48 I CB 2.265 40.404 38.000 0.231 0.000 1.237 48 I HN -0.015 nan 8.210 nan 0.000 0.421 49 Y N 3.125 123.518 120.300 0.156 0.000 2.602 49 Y HA 0.644 5.194 4.550 -0.000 0.000 0.342 49 Y C 0.656 176.691 175.900 0.225 0.000 1.029 49 Y CA -1.689 56.472 58.100 0.102 0.000 1.080 49 Y CB 1.381 39.869 38.460 0.046 0.000 1.284 49 Y HN 0.563 nan 8.280 nan 0.000 0.485 50 S N 0.916 116.754 115.700 0.230 0.000 3.614 50 S HA -0.151 4.319 4.470 -0.000 0.000 0.360 50 S C 0.990 175.720 174.600 0.217 0.000 1.023 50 S CA 1.346 59.683 58.200 0.228 0.000 1.114 50 S CB -1.732 61.638 63.200 0.283 0.000 0.907 50 S HN 2.618 nan 8.310 nan 0.000 0.470 51 A N -0.952 121.978 122.820 0.183 0.000 2.070 51 A HA -0.309 4.011 4.320 -0.000 0.000 0.231 51 A C 1.630 179.332 177.584 0.196 0.000 0.501 51 A CA 2.319 54.517 52.037 0.268 0.000 1.119 51 A CB -2.548 16.673 19.000 0.369 0.000 1.430 51 A HN 2.244 nan 8.150 nan 0.000 0.706 52 S N -2.184 113.523 115.700 0.012 0.000 2.847 52 S HA 0.638 5.108 4.470 -0.000 0.000 0.254 52 S C -0.069 174.288 174.600 -0.405 0.000 1.039 52 S CA 0.066 58.154 58.200 -0.188 0.000 1.113 52 S CB -0.045 62.977 63.200 -0.296 0.000 1.092 52 S HN 0.691 nan 8.310 nan 0.000 0.620 53 F N 1.976 121.772 119.950 -0.257 0.000 2.420 53 F HA 0.589 5.116 4.527 -0.000 0.000 0.342 53 F C -0.107 175.495 175.800 -0.329 0.000 1.113 53 F CA -1.206 56.537 58.000 -0.427 0.000 1.059 53 F CB 1.303 39.753 39.000 -0.917 0.000 1.128 53 F HN 0.075 nan 8.300 nan 0.000 0.475 54 L N 5.574 126.870 121.223 0.121 0.000 2.313 54 L HA 0.224 4.564 4.340 -0.000 0.000 0.282 54 L C -0.684 176.421 176.870 0.392 0.000 1.092 54 L CA -0.292 54.677 54.840 0.216 0.000 0.831 54 L CB -0.233 41.924 42.059 0.163 0.000 1.159 54 L HN 0.490 nan 8.230 nan 0.000 0.442 55 Y N 4.015 124.500 120.300 0.308 0.000 2.397 55 Y HA 0.131 4.681 4.550 -0.000 0.000 0.335 55 Y C 0.926 176.935 175.900 0.181 0.000 1.213 55 Y CA 0.067 58.357 58.100 0.316 0.000 1.391 55 Y CB 0.791 39.381 38.460 0.216 0.000 1.293 55 Y HN 0.755 nan 8.280 nan 0.000 0.557 56 S N 3.639 118.954 115.700 -0.642 0.000 2.702 56 S HA 0.223 4.693 4.470 -0.000 0.000 0.314 56 S C 1.152 175.548 174.600 -0.341 0.000 1.244 56 S CA 1.339 59.244 58.200 -0.492 0.000 1.058 56 S CB -0.887 61.952 63.200 -0.602 0.000 0.783 56 S HN 1.520 nan 8.310 nan 0.000 0.503 57 G N 3.040 111.768 108.800 -0.119 0.000 2.234 57 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 57 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 57 G C 0.257 175.179 174.900 0.037 0.000 0.987 57 G CA 0.156 45.235 45.100 -0.036 0.000 0.625 57 G HN 0.969 nan 8.290 nan 0.000 0.532 58 V N 2.827 122.781 119.914 0.066 0.000 2.655 58 V HA 0.371 4.491 4.120 -0.000 0.000 0.300 58 V C -1.174 175.026 176.094 0.177 0.000 1.044 58 V CA -0.764 61.615 62.300 0.131 0.000 1.095 58 V CB 1.034 32.945 31.823 0.147 0.000 0.952 58 V HN 0.211 nan 8.190 nan 0.000 0.485 59 P HA 0.116 nan 4.420 nan 0.000 0.271 59 P C 0.669 178.119 177.300 0.251 0.000 1.216 59 P CA -0.131 63.115 63.100 0.243 0.000 0.776 59 P CB 0.584 32.451 31.700 0.278 0.000 0.881 60 S N 2.984 118.759 115.700 0.125 0.000 2.547 60 S HA -0.162 4.308 4.470 -0.000 0.000 0.235 60 S C 1.366 175.981 174.600 0.026 0.000 0.980 60 S CA 0.316 58.565 58.200 0.083 0.000 0.941 60 S CB -0.717 62.509 63.200 0.044 0.000 0.763 60 S HN 0.522 nan 8.310 nan 0.000 0.532 61 R N -0.316 120.160 120.500 -0.041 0.000 2.280 61 R HA 0.176 4.516 4.340 -0.000 0.000 0.207 61 R C -0.442 175.663 176.300 -0.324 0.000 1.043 61 R CA 0.257 56.234 56.100 -0.204 0.000 1.006 61 R CB -0.601 29.519 30.300 -0.299 0.000 0.885 61 R HN 0.396 nan 8.270 nan 0.000 0.467 62 F N 1.930 121.862 119.950 -0.030 0.000 2.410 62 F HA 0.297 4.824 4.527 -0.000 0.000 0.348 62 F C 0.671 176.428 175.800 -0.071 0.000 1.106 62 F CA -0.332 57.632 58.000 -0.059 0.000 1.163 62 F CB 1.511 40.506 39.000 -0.009 0.000 1.129 62 F HN 0.058 nan 8.300 nan 0.000 0.516 63 S N 1.738 117.461 115.700 0.039 0.000 2.588 63 S HA 0.949 5.419 4.470 -0.000 0.000 0.275 63 S C -0.728 173.824 174.600 -0.081 0.000 1.130 63 S CA -0.636 57.550 58.200 -0.023 0.000 0.855 63 S CB 1.897 65.061 63.200 -0.060 0.000 1.116 63 S HN 0.945 nan 8.310 nan 0.000 0.472 64 G N 0.102 108.865 108.800 -0.062 0.000 2.574 64 G HA2 0.755 4.715 3.960 -0.000 0.000 0.299 64 G HA3 0.755 4.715 3.960 -0.000 0.000 0.299 64 G C -0.826 174.076 174.900 0.002 0.000 1.298 64 G CA -0.316 44.770 45.100 -0.022 0.000 0.952 64 G HN 1.684 nan 8.290 nan 0.000 0.477 65 S N -0.833 114.912 115.700 0.074 0.000 2.596 65 S HA 0.945 5.415 4.470 -0.000 0.000 0.270 65 S C -0.134 174.510 174.600 0.074 0.000 1.155 65 S CA 0.483 58.703 58.200 0.033 0.000 0.827 65 S CB 1.617 64.800 63.200 -0.030 0.000 1.130 65 S HN 2.759 nan 8.310 nan 0.000 0.467 66 G N 0.327 109.091 108.800 -0.061 0.000 2.440 66 G HA2 0.463 4.423 3.960 -0.000 0.000 0.684 66 G HA3 0.463 4.423 3.960 -0.000 0.000 0.684 66 G C -0.623 174.018 174.900 -0.433 0.000 1.309 66 G CA 0.063 44.976 45.100 -0.312 0.000 0.931 66 G HN 2.438 nan 8.290 nan 0.000 0.612 67 S N -1.085 114.155 115.700 -0.766 0.000 2.565 67 S HA 0.956 5.426 4.470 -0.000 0.000 0.274 67 S C 0.869 175.158 174.600 -0.519 0.000 1.144 67 S CA 0.723 58.635 58.200 -0.480 0.000 0.849 67 S CB 1.356 64.454 63.200 -0.170 0.000 1.103 67 S HN 3.119 nan 8.310 nan 0.000 0.455 68 G N 1.837 110.542 108.800 -0.159 0.000 3.127 68 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.280 68 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.280 68 G C 0.891 175.844 174.900 0.088 0.000 1.491 68 G CA 1.261 46.321 45.100 -0.065 0.000 1.029 68 G HN 2.211 nan 8.290 nan 0.000 0.582 69 T N -2.265 112.289 114.554 -0.001 0.000 2.955 69 T HA 0.375 4.725 4.350 -0.000 0.000 0.251 69 T C 0.127 174.919 174.700 0.154 0.000 1.002 69 T CA 1.087 63.279 62.100 0.154 0.000 0.970 69 T CB 0.632 69.544 68.868 0.073 0.000 1.091 69 T HN 0.467 nan 8.240 nan 0.000 0.495 70 D N 1.177 121.481 120.400 -0.161 0.000 2.303 70 D HA 0.580 5.220 4.640 -0.000 0.000 0.236 70 D C -1.255 174.817 176.300 -0.380 0.000 1.068 70 D CA -0.219 53.716 54.000 -0.107 0.000 0.830 70 D CB 1.364 42.112 40.800 -0.087 0.000 1.109 70 D HN 0.227 nan 8.370 nan 0.000 0.496 71 F N 0.019 120.035 119.950 0.110 0.000 2.603 71 F HA 0.487 5.014 4.527 -0.000 0.000 0.317 71 F C 0.403 176.379 175.800 0.294 0.000 1.066 71 F CA -0.596 57.520 58.000 0.193 0.000 0.941 71 F CB 2.466 41.589 39.000 0.205 0.000 1.291 71 F HN -0.076 nan 8.300 nan 0.000 0.472 72 T N 3.064 117.911 114.554 0.488 0.000 3.032 72 T HA 0.399 4.749 4.350 -0.000 0.000 0.312 72 T C -1.769 172.880 174.700 -0.085 0.000 1.078 72 T CA -0.506 61.717 62.100 0.204 0.000 1.028 72 T CB 1.491 70.397 68.868 0.063 0.000 1.091 72 T HN 0.465 nan 8.240 nan 0.000 0.457 73 L N 3.295 124.201 121.223 -0.529 0.000 2.305 73 L HA 0.653 4.993 4.340 -0.000 0.000 0.284 73 L C -0.731 175.859 176.870 -0.467 0.000 1.013 73 L CA -0.293 54.019 54.840 -0.881 0.000 0.819 73 L CB 1.483 42.464 42.059 -1.796 0.000 1.227 73 L HN 0.641 nan 8.230 nan 0.000 0.417 74 T N 6.060 120.423 114.554 -0.318 0.000 2.807 74 T HA 0.559 4.909 4.350 -0.000 0.000 0.279 74 T C -0.206 174.353 174.700 -0.235 0.000 0.993 74 T CA -0.232 61.730 62.100 -0.231 0.000 0.970 74 T CB 1.253 70.022 68.868 -0.165 0.000 0.950 74 T HN 0.404 nan 8.240 nan 0.000 0.441 75 I N 3.114 123.516 120.570 -0.278 0.000 2.359 75 I HA 0.211 4.381 4.170 -0.000 0.000 0.284 75 I C 1.600 177.553 176.117 -0.275 0.000 1.018 75 I CA -0.506 60.561 61.300 -0.388 0.000 1.173 75 I CB 1.617 39.343 38.000 -0.457 0.000 1.326 75 I HN 0.716 nan 8.210 nan 0.000 0.462 76 S N 2.949 118.500 115.700 -0.249 0.000 2.368 76 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 76 S C 1.013 175.523 174.600 -0.151 0.000 1.030 76 S CA 0.802 58.901 58.200 -0.169 0.000 0.999 76 S CB -0.026 63.090 63.200 -0.140 0.000 0.844 76 S HN 0.620 nan 8.310 nan 0.000 0.459 77 S N 0.587 116.181 115.700 -0.177 0.000 2.620 77 S HA 0.473 4.943 4.470 -0.000 0.000 0.244 77 S C -0.808 173.701 174.600 -0.152 0.000 1.192 77 S CA -0.863 57.255 58.200 -0.137 0.000 1.148 77 S CB 0.376 63.512 63.200 -0.106 0.000 1.106 77 S HN 0.378 nan 8.310 nan 0.000 0.474 78 L N 4.589 125.733 121.223 -0.131 0.000 2.578 78 L HA 0.251 4.591 4.340 -0.000 0.000 0.279 78 L C 0.289 177.114 176.870 -0.075 0.000 1.227 78 L CA 1.340 56.116 54.840 -0.106 0.000 0.900 78 L CB 0.382 42.405 42.059 -0.061 0.000 1.144 78 L HN 0.668 nan 8.230 nan 0.000 0.496 79 Q N 5.899 125.667 119.800 -0.055 0.000 2.241 79 Q HA 0.372 4.712 4.340 -0.000 0.000 0.262 79 Q C -1.795 174.186 176.000 -0.032 0.000 1.014 79 Q CA -1.791 53.989 55.803 -0.039 0.000 0.885 79 Q CB 1.053 29.778 28.738 -0.022 0.000 1.311 79 Q HN 0.381 nan 8.270 nan 0.000 0.461 80 P HA -0.186 nan 4.420 nan 0.000 0.216 80 P C 0.857 177.998 177.300 -0.265 0.000 1.150 80 P CA 1.382 64.359 63.100 -0.205 0.000 0.837 80 P CB 0.255 31.825 31.700 -0.216 0.000 0.786 81 E N -0.658 119.494 120.200 -0.079 0.000 2.516 81 E HA -0.126 4.224 4.350 -0.000 0.000 0.199 81 E C 0.318 177.087 176.600 0.283 0.000 1.069 81 E CA 0.887 57.326 56.400 0.065 0.000 0.876 81 E CB -0.798 28.958 29.700 0.094 0.000 0.843 81 E HN 0.276 nan 8.360 nan 0.000 0.530 82 D N 1.033 121.602 120.400 0.281 0.000 2.339 82 D HA 0.035 4.675 4.640 -0.000 0.000 0.217 82 D C 0.406 177.021 176.300 0.525 0.000 1.050 82 D CA -0.224 54.036 54.000 0.435 0.000 0.856 82 D CB -0.403 40.590 40.800 0.322 0.000 0.922 82 D HN 0.399 nan 8.370 nan 0.000 0.518 83 F N 0.749 120.797 119.950 0.165 0.000 2.502 83 F HA 0.491 5.018 4.527 -0.000 0.000 0.361 83 F C 0.083 175.946 175.800 0.106 0.000 1.157 83 F CA -0.773 57.309 58.000 0.136 0.000 1.096 83 F CB 0.236 39.282 39.000 0.076 0.000 1.141 83 F HN -0.156 nan 8.300 nan 0.000 0.579 84 A N 3.235 126.127 122.820 0.119 0.000 2.483 84 A HA 0.642 4.962 4.320 -0.000 0.000 0.294 84 A C -0.827 176.679 177.584 -0.129 0.000 1.077 84 A CA -0.994 50.962 52.037 -0.135 0.000 0.633 84 A CB 1.030 19.877 19.000 -0.256 0.000 1.318 84 A HN 0.574 nan 8.150 nan 0.000 0.455 85 T N 0.778 115.180 114.554 -0.253 0.000 2.875 85 T HA 0.633 4.983 4.350 -0.000 0.000 0.284 85 T C -1.364 173.080 174.700 -0.426 0.000 0.995 85 T CA 0.346 62.308 62.100 -0.231 0.000 1.060 85 T CB 0.368 69.115 68.868 -0.203 0.000 0.967 85 T HN 0.355 nan 8.240 nan 0.000 0.476 86 Y N 1.199 121.409 120.300 -0.150 0.000 2.376 86 Y HA 0.531 5.081 4.550 -0.000 0.000 0.340 86 Y C -0.717 175.164 175.900 -0.032 0.000 0.965 86 Y CA -1.074 57.050 58.100 0.039 0.000 1.078 86 Y CB 1.344 39.902 38.460 0.163 0.000 1.193 86 Y HN 0.586 nan 8.280 nan 0.000 0.452 87 Y N 1.786 122.386 120.300 0.501 0.000 2.409 87 Y HA 0.551 5.101 4.550 -0.000 0.000 0.343 87 Y C 0.131 176.238 175.900 0.344 0.000 0.973 87 Y CA -1.385 56.950 58.100 0.390 0.000 1.064 87 Y CB 1.411 40.055 38.460 0.307 0.000 1.207 87 Y HN 0.750 nan 8.280 nan 0.000 0.452 88 c N 2.083 120.710 118.600 0.045 0.000 2.365 88 c HA 0.783 5.353 4.570 -0.000 0.000 0.349 88 c C -0.587 173.361 174.090 -0.237 0.000 1.191 88 c CA -0.608 55.331 56.329 -0.651 0.000 2.114 88 c CB 1.310 42.946 42.510 -1.457 0.000 2.367 88 c HN 0.871 nan 8.230 nan 0.000 0.530 89 Q N 1.929 121.516 119.800 -0.355 0.000 2.271 89 Q HA 0.256 4.596 4.340 -0.000 0.000 0.268 89 Q C -1.405 174.349 176.000 -0.409 0.000 1.021 89 Q CA -0.076 55.488 55.803 -0.399 0.000 0.802 89 Q CB 2.055 30.546 28.738 -0.412 0.000 1.282 89 Q HN 0.961 nan 8.270 nan 0.000 0.431 90 Q N 1.959 121.525 119.800 -0.389 0.000 2.286 90 Q HA 0.214 4.554 4.340 -0.000 0.000 0.257 90 Q C -0.941 174.930 176.000 -0.215 0.000 0.941 90 Q CA 0.424 56.050 55.803 -0.294 0.000 0.912 90 Q CB 1.505 30.109 28.738 -0.222 0.000 1.192 90 Q HN 0.689 nan 8.270 nan 0.000 0.410 91 S N 3.534 119.165 115.700 -0.115 0.000 2.846 91 S HA 0.114 4.584 4.470 -0.000 0.000 0.249 91 S C 0.296 174.922 174.600 0.043 0.000 1.028 91 S CA -0.363 57.804 58.200 -0.056 0.000 1.043 91 S CB 0.010 63.184 63.200 -0.043 0.000 0.990 91 S HN 0.680 nan 8.310 nan 0.000 0.564 92 Y N 2.718 122.969 120.300 -0.082 0.000 2.269 92 Y HA 0.211 4.761 4.550 -0.000 0.000 0.294 92 Y C 1.003 176.880 175.900 -0.037 0.000 1.120 92 Y CA 1.392 59.466 58.100 -0.043 0.000 1.159 92 Y CB 0.007 38.449 38.460 -0.030 0.000 1.024 92 Y HN 0.271 nan 8.280 nan 0.000 0.532 93 T N -1.505 113.045 114.554 -0.006 0.000 2.926 93 T HA 0.401 4.751 4.350 -0.000 0.000 0.289 93 T C -0.421 174.244 174.700 -0.059 0.000 1.054 93 T CA -0.841 61.212 62.100 -0.078 0.000 1.015 93 T CB 1.612 70.458 68.868 -0.036 0.000 1.167 93 T HN -0.142 nan 8.240 nan 0.000 0.526 94 T N 3.656 118.173 114.554 -0.062 0.000 2.856 94 T HA 0.509 4.859 4.350 -0.000 0.000 0.292 94 T C -1.983 172.696 174.700 -0.036 0.000 0.980 94 T CA -0.732 61.339 62.100 -0.049 0.000 1.091 94 T CB 0.478 69.318 68.868 -0.047 0.000 0.936 94 T HN 0.503 nan 8.240 nan 0.000 0.503 95 P HA 0.400 nan 4.420 nan 0.000 0.279 95 P C -2.844 174.418 177.300 -0.062 0.000 1.252 95 P CA -2.051 61.025 63.100 -0.039 0.000 0.811 95 P CB -0.017 31.668 31.700 -0.024 0.000 1.035 96 P HA 0.109 nan 4.420 nan 0.000 0.271 96 P C -0.422 176.751 177.300 -0.213 0.000 1.216 96 P CA 0.326 63.316 63.100 -0.183 0.000 0.771 96 P CB 0.290 31.858 31.700 -0.221 0.000 0.864 97 T N -0.121 114.260 114.554 -0.288 0.000 2.900 97 T HA 0.694 5.044 4.350 -0.000 0.000 0.295 97 T C -0.614 173.881 174.700 -0.340 0.000 1.044 97 T CA -0.596 61.390 62.100 -0.190 0.000 0.995 97 T CB 0.830 69.656 68.868 -0.070 0.000 1.072 97 T HN 0.070 nan 8.240 nan 0.000 0.473 98 F N 0.435 120.341 119.950 -0.073 0.000 2.523 98 F HA 0.698 5.225 4.527 -0.000 0.000 0.329 98 F C 1.298 177.098 175.800 -0.001 0.000 1.061 98 F CA -0.604 57.361 58.000 -0.058 0.000 0.967 98 F CB 1.450 40.382 39.000 -0.114 0.000 1.218 98 F HN 0.993 nan 8.300 nan 0.000 0.480 99 G N 0.618 109.554 108.800 0.226 0.000 2.606 99 G HA2 0.182 4.142 3.960 -0.000 0.000 0.252 99 G HA3 0.182 4.142 3.960 -0.000 0.000 0.252 99 G C 0.634 175.723 174.900 0.315 0.000 1.206 99 G CA -0.431 44.789 45.100 0.200 0.000 0.861 99 G HN 0.711 nan 8.290 nan 0.000 0.561 100 Q N 0.384 120.313 119.800 0.216 0.000 2.226 100 Q HA 0.149 4.489 4.340 -0.000 0.000 0.204 100 Q C 0.863 176.997 176.000 0.223 0.000 0.975 100 Q CA 1.428 57.357 55.803 0.211 0.000 0.866 100 Q CB -0.379 28.434 28.738 0.124 0.000 0.915 100 Q HN 1.853 nan 8.270 nan 0.000 0.440 101 G N -0.453 108.401 108.800 0.089 0.000 2.576 101 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.686 101 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.686 101 G C -1.075 173.764 174.900 -0.101 0.000 1.242 101 G CA -0.318 44.609 45.100 -0.288 0.000 0.819 101 G HN 0.168 nan 8.290 nan 0.000 0.655 102 T N 1.853 116.355 114.554 -0.087 0.000 2.847 102 T HA 0.521 4.871 4.350 -0.000 0.000 0.291 102 T C 0.060 174.798 174.700 0.064 0.000 0.998 102 T CA -0.702 61.423 62.100 0.042 0.000 0.967 102 T CB 1.213 70.156 68.868 0.125 0.000 0.954 102 T HN 0.655 nan 8.240 nan 0.000 0.441 103 K N 2.128 122.556 120.400 0.048 0.000 2.312 103 K HA 0.452 4.772 4.320 -0.000 0.000 0.287 103 K C -0.447 176.230 176.600 0.127 0.000 1.062 103 K CA -0.562 55.765 56.287 0.068 0.000 0.934 103 K CB 0.827 33.354 32.500 0.045 0.000 1.027 103 K HN 0.270 nan 8.250 nan 0.000 0.478 104 V N 4.336 124.365 119.914 0.192 0.000 2.304 104 V HA 0.059 4.179 4.120 -0.000 0.000 0.269 104 V C 0.114 176.330 176.094 0.202 0.000 1.036 104 V CA -0.593 61.833 62.300 0.210 0.000 0.840 104 V CB 0.096 32.095 31.823 0.293 0.000 1.036 104 V HN 0.802 nan 8.190 nan 0.000 0.466 105 E N 5.078 125.390 120.200 0.187 0.000 2.280 105 E HA 0.653 5.003 4.350 -0.000 0.000 0.264 105 E C -0.877 175.850 176.600 0.211 0.000 1.064 105 E CA -0.726 55.808 56.400 0.224 0.000 0.900 105 E CB 1.701 31.564 29.700 0.272 0.000 1.123 105 E HN 0.432 nan 8.360 nan 0.000 0.418 106 I N 1.721 122.413 120.570 0.202 0.000 2.339 106 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 106 I C 0.068 176.214 176.117 0.048 0.000 0.994 106 I CA -0.507 60.861 61.300 0.113 0.000 1.191 106 I CB 1.329 39.372 38.000 0.071 0.000 1.343 106 I HN 0.481 nan 8.210 nan 0.000 0.458 107 K N 6.786 127.210 120.400 0.040 0.000 2.382 107 K HA 0.393 4.713 4.320 -0.000 0.000 0.275 107 K C -0.259 176.209 176.600 -0.220 0.000 1.009 107 K CA -0.082 56.199 56.287 -0.011 0.000 0.970 107 K CB 0.650 33.187 32.500 0.063 0.000 0.934 107 K HN 0.659 nan 8.250 nan 0.000 0.479 108 R N -0.333 119.871 120.500 -0.493 0.000 2.795 108 R HA 0.297 4.637 4.340 -0.000 0.000 0.268 108 R C -0.966 175.155 176.300 -0.299 0.000 1.041 108 R CA -0.999 54.847 56.100 -0.424 0.000 0.927 108 R CB 0.189 30.180 30.300 -0.516 0.000 1.235 108 R HN 0.524 nan 8.270 nan 0.000 0.463 109 T N -0.744 113.722 114.554 -0.146 0.000 2.903 109 T HA 0.227 4.577 4.350 -0.000 0.000 0.314 109 T C 0.607 175.350 174.700 0.070 0.000 1.078 109 T CA -0.775 61.315 62.100 -0.017 0.000 1.114 109 T CB 0.673 69.539 68.868 -0.004 0.000 0.987 109 T HN 0.324 nan 8.240 nan 0.000 0.548 110 V N 2.127 122.143 119.914 0.171 0.000 2.529 110 V HA 0.457 4.577 4.120 -0.000 0.000 0.292 110 V C 0.782 177.019 176.094 0.239 0.000 1.028 110 V CA -0.216 62.252 62.300 0.279 0.000 1.074 110 V CB -0.257 31.683 31.823 0.196 0.000 0.958 110 V HN 1.221 nan 8.190 nan 0.000 0.481 111 A N 4.685 127.707 122.820 0.336 0.000 2.342 111 A HA 0.865 5.185 4.320 -0.000 0.000 0.323 111 A C 0.135 177.908 177.584 0.315 0.000 1.125 111 A CA -0.355 51.845 52.037 0.272 0.000 0.785 111 A CB 1.312 20.456 19.000 0.240 0.000 1.221 111 A HN 1.247 nan 8.150 nan 0.000 0.463 112 A N 3.532 126.473 122.820 0.202 0.000 2.401 112 A HA 0.661 4.981 4.320 -0.000 0.000 0.259 112 A C -2.404 175.231 177.584 0.085 0.000 1.103 112 A CA -1.371 50.747 52.037 0.135 0.000 0.789 112 A CB -0.292 18.754 19.000 0.076 0.000 1.035 112 A HN 0.577 nan 8.150 nan 0.000 0.491 113 P HA 0.125 nan 4.420 nan 0.000 0.282 113 P C -0.280 176.955 177.300 -0.108 0.000 1.262 113 P CA -0.038 63.003 63.100 -0.098 0.000 0.773 113 P CB 1.095 32.464 31.700 -0.551 0.000 0.879 114 S N 2.918 118.596 115.700 -0.036 0.000 2.430 114 S HA 0.207 4.677 4.470 -0.000 0.000 0.282 114 S C 0.106 174.466 174.600 -0.400 0.000 1.186 114 S CA -0.462 57.618 58.200 -0.199 0.000 1.060 114 S CB -0.536 62.664 63.200 -0.001 0.000 0.966 114 S HN 0.165 nan 8.310 nan 0.000 0.501 115 V N 6.976 126.557 119.914 -0.556 0.000 2.432 115 V HA 0.524 4.644 4.120 -0.000 0.000 0.275 115 V C -0.581 175.087 176.094 -0.708 0.000 1.043 115 V CA -0.456 61.571 62.300 -0.455 0.000 0.925 115 V CB 0.394 32.039 31.823 -0.296 0.000 0.985 115 V HN 0.737 nan 8.190 nan 0.000 0.466 116 F N 4.569 124.508 119.950 -0.018 0.000 2.547 116 F HA 0.627 5.154 4.527 -0.000 0.000 0.316 116 F C -0.262 175.477 175.800 -0.101 0.000 1.121 116 F CA -0.671 57.268 58.000 -0.101 0.000 0.911 116 F CB 1.878 40.792 39.000 -0.143 0.000 1.179 116 F HN 0.352 nan 8.300 nan 0.000 0.443 117 I N 3.220 123.813 120.570 0.039 0.000 2.377 117 I HA 0.580 4.750 4.170 -0.000 0.000 0.293 117 I C -1.612 174.548 176.117 0.071 0.000 0.987 117 I CA -0.300 61.105 61.300 0.175 0.000 1.185 117 I CB 0.610 38.768 38.000 0.264 0.000 1.341 117 I HN 0.403 nan 8.210 nan 0.000 0.455 118 F N 8.058 128.238 119.950 0.382 0.000 2.482 118 F HA 0.610 5.137 4.527 -0.000 0.000 0.331 118 F C -2.247 173.648 175.800 0.157 0.000 1.115 118 F CA -2.121 56.002 58.000 0.204 0.000 0.955 118 F CB 1.492 40.575 39.000 0.138 0.000 1.136 118 F HN 0.314 nan 8.300 nan 0.000 0.452 119 P HA 0.295 nan 4.420 nan 0.000 0.286 119 P C -2.614 174.637 177.300 -0.083 0.000 1.261 119 P CA -1.776 61.170 63.100 -0.258 0.000 0.821 119 P CB 0.243 31.427 31.700 -0.859 0.000 1.013 120 P HA 0.012 nan 4.420 nan 0.000 0.266 120 P C 0.071 177.299 177.300 -0.119 0.000 1.195 120 P CA 0.206 63.229 63.100 -0.128 0.000 0.768 120 P CB 0.239 31.791 31.700 -0.247 0.000 0.838 121 S N 0.867 116.510 115.700 -0.094 0.000 2.606 121 S HA -0.018 4.452 4.470 -0.000 0.000 0.257 121 S C 1.170 175.724 174.600 -0.076 0.000 1.327 121 S CA -0.314 57.841 58.200 -0.074 0.000 0.984 121 S CB 0.488 63.651 63.200 -0.061 0.000 0.941 121 S HN 0.656 nan 8.310 nan 0.000 0.576 122 D N 0.105 120.473 120.400 -0.055 0.000 2.117 122 D HA -0.204 4.436 4.640 -0.000 0.000 0.197 122 D C 1.636 177.906 176.300 -0.050 0.000 0.987 122 D CA 1.481 55.454 54.000 -0.045 0.000 0.829 122 D CB -0.263 40.519 40.800 -0.029 0.000 0.961 122 D HN 0.780 nan 8.370 nan 0.000 0.460 123 E N 0.010 120.182 120.200 -0.048 0.000 2.070 123 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 123 E C 2.315 178.881 176.600 -0.057 0.000 1.004 123 E CA 1.033 57.405 56.400 -0.046 0.000 0.805 123 E CB 0.022 29.697 29.700 -0.043 0.000 0.744 123 E HN 0.369 nan 8.360 nan 0.000 0.451 124 Q N -0.188 119.568 119.800 -0.074 0.000 2.084 124 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 124 Q C 2.258 178.194 176.000 -0.108 0.000 0.978 124 Q CA 0.869 56.617 55.803 -0.092 0.000 0.844 124 Q CB 0.027 28.698 28.738 -0.112 0.000 0.898 124 Q HN 0.215 nan 8.270 nan 0.000 0.426 125 L N 1.316 122.466 121.223 -0.121 0.000 1.990 125 L HA -0.264 4.076 4.340 -0.000 0.000 0.213 125 L C 2.239 179.063 176.870 -0.077 0.000 1.072 125 L CA 1.871 56.637 54.840 -0.124 0.000 0.755 125 L CB -0.797 41.204 42.059 -0.097 0.000 0.889 125 L HN 0.117 nan 8.230 nan 0.000 0.432 126 K N -1.182 119.186 120.400 -0.055 0.000 2.160 126 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 126 K C 2.389 178.966 176.600 -0.037 0.000 1.047 126 K CA 1.500 57.765 56.287 -0.037 0.000 0.930 126 K CB -0.309 32.173 32.500 -0.030 0.000 0.720 126 K HN 0.263 nan 8.250 nan 0.000 0.450 127 S N -1.209 114.463 115.700 -0.047 0.000 2.383 127 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 127 S C 1.440 176.018 174.600 -0.037 0.000 1.030 127 S CA 1.856 60.031 58.200 -0.042 0.000 1.002 127 S CB -0.007 63.164 63.200 -0.048 0.000 0.829 127 S HN 0.624 nan 8.310 nan 0.000 0.467 128 G N -0.806 107.967 108.800 -0.045 0.000 3.288 128 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.195 128 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.195 128 G C 0.357 175.230 174.900 -0.045 0.000 1.093 128 G CA 0.304 45.383 45.100 -0.035 0.000 0.852 128 G HN 1.048 nan 8.290 nan 0.000 0.453 129 T N -1.055 113.463 114.554 -0.061 0.000 2.942 129 T HA 0.877 5.227 4.350 -0.000 0.000 0.289 129 T C -0.232 174.390 174.700 -0.130 0.000 1.044 129 T CA 0.441 62.498 62.100 -0.072 0.000 1.023 129 T CB 2.289 71.129 68.868 -0.048 0.000 1.123 129 T HN 1.745 nan 8.240 nan 0.000 0.512 130 A N 1.046 123.771 122.820 -0.159 0.000 2.342 130 A HA 0.754 5.074 4.320 -0.000 0.000 0.323 130 A C -0.161 177.321 177.584 -0.170 0.000 1.125 130 A CA -0.798 51.080 52.037 -0.265 0.000 0.785 130 A CB 1.479 20.157 19.000 -0.538 0.000 1.221 130 A HN 0.777 nan 8.150 nan 0.000 0.463 131 S N 0.632 116.234 115.700 -0.164 0.000 2.605 131 S HA 0.577 5.047 4.470 -0.000 0.000 0.308 131 S C -0.756 173.792 174.600 -0.086 0.000 1.113 131 S CA -0.377 57.759 58.200 -0.107 0.000 1.049 131 S CB 1.295 64.454 63.200 -0.068 0.000 1.001 131 S HN 0.634 nan 8.310 nan 0.000 0.480 132 V N 4.175 124.027 119.914 -0.104 0.000 2.459 132 V HA 0.625 4.745 4.120 -0.000 0.000 0.295 132 V C -0.498 175.678 176.094 0.137 0.000 1.029 132 V CA -0.637 61.648 62.300 -0.024 0.000 0.874 132 V CB 1.804 33.524 31.823 -0.172 0.000 0.985 132 V HN 0.613 nan 8.190 nan 0.000 0.438 133 V N 3.605 123.748 119.914 0.382 0.000 2.531 133 V HA 0.351 4.471 4.120 -0.000 0.000 0.301 133 V C -0.402 176.075 176.094 0.639 0.000 1.034 133 V CA -0.474 62.117 62.300 0.486 0.000 0.865 133 V CB 1.880 33.865 31.823 0.271 0.000 0.995 133 V HN 1.001 nan 8.190 nan 0.000 0.424 134 c N 6.860 125.802 118.600 0.571 0.000 2.273 134 c HA 0.569 5.139 4.570 -0.000 0.000 0.328 134 c C -0.113 174.149 174.090 0.286 0.000 1.275 134 c CA -0.622 55.902 56.329 0.324 0.000 1.704 134 c CB 0.096 42.561 42.510 -0.075 0.000 2.326 134 c HN 0.834 nan 8.230 nan 0.000 0.517 135 L N 6.103 127.548 121.223 0.370 0.000 2.307 135 L HA 0.618 4.958 4.340 -0.000 0.000 0.282 135 L C -1.229 175.792 176.870 0.253 0.000 1.051 135 L CA -0.360 54.700 54.840 0.367 0.000 0.804 135 L CB 1.513 43.911 42.059 0.564 0.000 1.197 135 L HN 0.627 nan 8.230 nan 0.000 0.431 136 L N 4.956 126.315 121.223 0.225 0.000 2.433 136 L HA 0.357 4.697 4.340 -0.000 0.000 0.256 136 L C -0.114 176.971 176.870 0.358 0.000 1.063 136 L CA -0.051 54.873 54.840 0.142 0.000 0.922 136 L CB 0.859 42.878 42.059 -0.066 0.000 1.238 136 L HN 0.563 nan 8.230 nan 0.000 0.466 137 N N 1.952 120.855 118.700 0.339 0.000 2.497 137 N HA 0.167 4.907 4.740 -0.000 0.000 0.268 137 N C -0.224 175.482 175.510 0.327 0.000 1.171 137 N CA -0.036 53.221 53.050 0.344 0.000 0.948 137 N CB 0.342 39.064 38.487 0.392 0.000 1.069 137 N HN 0.371 nan 8.380 nan 0.000 0.460 138 N N 1.887 120.730 118.700 0.237 0.000 2.560 138 N HA -0.234 4.506 4.740 -0.000 0.000 0.296 138 N C -1.611 174.032 175.510 0.223 0.000 1.257 138 N CA 1.111 54.244 53.050 0.137 0.000 0.717 138 N CB -1.004 37.547 38.487 0.106 0.000 0.951 138 N HN 0.477 nan 8.380 nan 0.000 0.542 139 F N -0.470 119.554 119.950 0.123 0.000 2.629 139 F HA 0.796 5.323 4.527 -0.000 0.000 0.316 139 F C -1.003 174.995 175.800 0.330 0.000 1.081 139 F CA -1.363 56.719 58.000 0.137 0.000 0.954 139 F CB 1.449 40.402 39.000 -0.079 0.000 1.337 139 F HN 0.099 nan 8.300 nan 0.000 0.474 140 Y N 2.232 122.797 120.300 0.441 0.000 2.470 140 Y HA 0.647 5.197 4.550 -0.000 0.000 0.341 140 Y C -2.910 173.293 175.900 0.505 0.000 1.021 140 Y CA -2.034 56.309 58.100 0.405 0.000 1.025 140 Y CB 2.818 41.403 38.460 0.208 0.000 1.266 140 Y HN 0.508 nan 8.280 nan 0.000 0.448 141 P HA 0.328 nan 4.420 nan 0.000 0.321 141 P C 0.076 177.391 177.300 0.025 0.000 1.304 141 P CA -0.313 62.425 63.100 -0.604 0.000 0.759 141 P CB 1.364 32.620 31.700 -0.741 0.000 1.385 142 R N -0.272 120.066 120.500 -0.269 0.000 2.115 142 R HA -0.044 4.296 4.340 -0.000 0.000 0.230 142 R C 0.660 176.936 176.300 -0.040 0.000 1.111 142 R CA 0.880 56.718 56.100 -0.437 0.000 0.976 142 R CB -0.166 29.584 30.300 -0.916 0.000 0.870 142 R HN 0.557 nan 8.270 nan 0.000 0.445 143 E N 0.922 121.101 120.200 -0.034 0.000 2.324 143 E HA 0.295 4.645 4.350 -0.000 0.000 0.271 143 E C -1.190 175.470 176.600 0.100 0.000 1.028 143 E CA 0.113 56.515 56.400 0.003 0.000 0.890 143 E CB 1.324 30.995 29.700 -0.047 0.000 1.004 143 E HN 0.225 nan 8.360 nan 0.000 0.431 144 A N 3.578 126.444 122.820 0.076 0.000 2.566 144 A HA 0.429 4.749 4.320 -0.000 0.000 0.297 144 A C -1.076 176.497 177.584 -0.018 0.000 1.059 144 A CA -0.963 51.111 52.037 0.061 0.000 0.691 144 A CB 1.590 20.582 19.000 -0.013 0.000 1.282 144 A HN 0.568 nan 8.150 nan 0.000 0.401 145 K N 2.083 122.458 120.400 -0.041 0.000 2.316 145 K HA 0.595 4.915 4.320 -0.000 0.000 0.267 145 K C -1.297 175.241 176.600 -0.103 0.000 1.025 145 K CA -0.314 55.937 56.287 -0.059 0.000 0.896 145 K CB 1.058 33.531 32.500 -0.046 0.000 1.124 145 K HN 0.471 nan 8.250 nan 0.000 0.451 146 V N 5.302 125.140 119.914 -0.126 0.000 2.394 146 V HA 0.224 4.344 4.120 -0.000 0.000 0.282 146 V C -0.544 175.435 176.094 -0.190 0.000 1.031 146 V CA -0.702 61.473 62.300 -0.209 0.000 0.881 146 V CB 1.396 33.054 31.823 -0.275 0.000 0.982 146 V HN 0.761 nan 8.190 nan 0.000 0.451 147 Q N 3.979 123.658 119.800 -0.201 0.000 2.348 147 Q HA 0.391 4.731 4.340 -0.000 0.000 0.265 147 Q C -1.320 174.621 176.000 -0.099 0.000 0.998 147 Q CA -0.359 55.380 55.803 -0.106 0.000 0.831 147 Q CB 1.804 30.509 28.738 -0.055 0.000 1.251 147 Q HN 0.731 nan 8.270 nan 0.000 0.456 148 W N 3.313 124.614 121.300 0.003 0.000 2.358 148 W HA 0.252 4.912 4.660 -0.000 0.000 0.307 148 W C 0.142 176.656 176.519 -0.010 0.000 1.203 148 W CA -0.545 56.807 57.345 0.012 0.000 1.279 148 W CB 0.944 30.425 29.460 0.036 0.000 1.264 148 W HN 0.189 nan 8.180 nan 0.000 0.474 149 K N 3.866 124.449 120.400 0.306 0.000 2.323 149 K HA 0.436 4.756 4.320 -0.000 0.000 0.259 149 K C -1.087 175.550 176.600 0.061 0.000 0.947 149 K CA -0.949 55.409 56.287 0.118 0.000 0.819 149 K CB 2.276 34.799 32.500 0.039 0.000 1.109 149 K HN 0.145 nan 8.250 nan 0.000 0.429 150 V N 3.133 123.011 119.914 -0.060 0.000 2.293 150 V HA 0.074 4.194 4.120 -0.000 0.000 0.275 150 V C -0.125 175.773 176.094 -0.326 0.000 1.021 150 V CA -0.652 61.514 62.300 -0.223 0.000 0.815 150 V CB 0.651 32.321 31.823 -0.255 0.000 1.025 150 V HN 0.797 nan 8.190 nan 0.000 0.448 151 D N 4.304 124.512 120.400 -0.319 0.000 2.697 151 D HA -0.204 4.436 4.640 -0.000 0.000 0.238 151 D C 0.931 177.135 176.300 -0.160 0.000 1.152 151 D CA 1.025 54.881 54.000 -0.239 0.000 0.666 151 D CB -0.842 39.821 40.800 -0.229 0.000 1.037 151 D HN 0.834 nan 8.370 nan 0.000 0.423 152 N N -2.057 116.569 118.700 -0.123 0.000 2.714 152 N HA -0.244 4.496 4.740 -0.000 0.000 0.250 152 N C -0.592 174.874 175.510 -0.073 0.000 1.117 152 N CA 1.277 54.279 53.050 -0.079 0.000 0.719 152 N CB -0.886 37.562 38.487 -0.066 0.000 1.081 152 N HN 0.574 nan 8.380 nan 0.000 0.557 153 A N 0.372 123.136 122.820 -0.094 0.000 2.258 153 A HA 0.495 4.815 4.320 -0.000 0.000 0.316 153 A C 0.368 177.929 177.584 -0.039 0.000 1.279 153 A CA -0.597 51.394 52.037 -0.077 0.000 0.876 153 A CB 0.765 19.694 19.000 -0.119 0.000 1.170 153 A HN 0.311 nan 8.150 nan 0.000 0.520 154 L N 2.372 123.587 121.223 -0.014 0.000 2.513 154 L HA 0.104 4.444 4.340 -0.000 0.000 0.272 154 L C -0.189 176.698 176.870 0.028 0.000 1.187 154 L CA 0.511 55.360 54.840 0.016 0.000 0.895 154 L CB 0.685 42.750 42.059 0.010 0.000 1.147 154 L HN 0.753 nan 8.230 nan 0.000 0.483 155 Q N 3.047 122.889 119.800 0.070 0.000 2.205 155 Q HA 0.480 4.820 4.340 -0.000 0.000 0.249 155 Q C -0.921 175.128 176.000 0.080 0.000 0.948 155 Q CA -0.141 55.706 55.803 0.073 0.000 0.895 155 Q CB 1.806 30.603 28.738 0.099 0.000 1.249 155 Q HN 0.691 nan 8.270 nan 0.000 0.458 156 S N -0.161 115.576 115.700 0.062 0.000 2.566 156 S HA 0.556 5.026 4.470 -0.000 0.000 0.273 156 S C -0.280 174.350 174.600 0.050 0.000 1.157 156 S CA 0.236 58.470 58.200 0.056 0.000 0.938 156 S CB 0.739 63.962 63.200 0.038 0.000 1.087 156 S HN 0.987 nan 8.310 nan 0.000 0.474 157 G N 4.046 112.879 108.800 0.055 0.000 2.221 157 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.265 157 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.265 157 G C 0.268 175.193 174.900 0.043 0.000 1.041 157 G CA 0.650 45.778 45.100 0.045 0.000 0.807 157 G HN 1.155 nan 8.290 nan 0.000 0.502 158 N N -1.970 116.762 118.700 0.053 0.000 2.067 158 N HA 0.110 4.850 4.740 -0.000 0.000 0.227 158 N C 0.273 175.813 175.510 0.050 0.000 1.348 158 N CA 0.481 53.553 53.050 0.037 0.000 0.879 158 N CB 0.236 38.733 38.487 0.016 0.000 1.109 158 N HN 0.177 nan 8.380 nan 0.000 0.501 159 S N 0.778 116.541 115.700 0.106 0.000 2.584 159 S HA 0.342 4.812 4.470 -0.000 0.000 0.273 159 S C -0.467 174.218 174.600 0.141 0.000 1.311 159 S CA -0.254 58.057 58.200 0.184 0.000 1.034 159 S CB 1.606 64.986 63.200 0.301 0.000 0.939 159 S HN 0.285 nan 8.310 nan 0.000 0.513 160 Q N 1.228 121.123 119.800 0.157 0.000 2.359 160 Q HA 0.357 4.697 4.340 -0.000 0.000 0.274 160 Q C -1.402 174.680 176.000 0.136 0.000 1.074 160 Q CA -0.685 55.188 55.803 0.117 0.000 0.810 160 Q CB 1.742 30.531 28.738 0.084 0.000 1.342 160 Q HN 0.727 nan 8.270 nan 0.000 0.427 161 E N 0.834 121.095 120.200 0.102 0.000 2.266 161 E HA 0.628 4.978 4.350 -0.000 0.000 0.268 161 E C -1.284 175.364 176.600 0.079 0.000 0.879 161 E CA -0.845 55.614 56.400 0.099 0.000 0.762 161 E CB 2.352 32.100 29.700 0.081 0.000 1.199 161 E HN 0.297 nan 8.360 nan 0.000 0.422 162 S N 1.401 117.153 115.700 0.087 0.000 2.557 162 S HA 0.487 4.957 4.470 -0.000 0.000 0.291 162 S C -1.042 173.611 174.600 0.088 0.000 1.116 162 S CA -0.592 57.653 58.200 0.075 0.000 0.992 162 S CB 1.285 64.527 63.200 0.070 0.000 1.028 162 S HN 0.392 nan 8.310 nan 0.000 0.484 163 V N 3.528 123.486 119.914 0.073 0.000 2.495 163 V HA 0.500 4.620 4.120 -0.000 0.000 0.298 163 V C 0.840 176.988 176.094 0.090 0.000 1.031 163 V CA -0.816 61.534 62.300 0.083 0.000 0.871 163 V CB 1.488 33.330 31.823 0.032 0.000 0.988 163 V HN 0.857 nan 8.190 nan 0.000 0.432 164 T N 3.012 117.636 114.554 0.117 0.000 2.860 164 T HA 0.160 4.510 4.350 -0.000 0.000 0.299 164 T C 0.267 175.071 174.700 0.174 0.000 1.045 164 T CA -0.215 61.954 62.100 0.114 0.000 1.071 164 T CB 0.461 69.385 68.868 0.093 0.000 0.985 164 T HN 0.746 nan 8.240 nan 0.000 0.537 165 E N 1.848 122.116 120.200 0.113 0.000 2.392 165 E HA 0.067 4.417 4.350 -0.000 0.000 0.256 165 E C 0.258 176.881 176.600 0.038 0.000 1.145 165 E CA -0.087 56.378 56.400 0.109 0.000 0.929 165 E CB 0.386 30.101 29.700 0.026 0.000 0.998 165 E HN 0.566 nan 8.360 nan 0.000 0.442 166 Q N 1.751 121.529 119.800 -0.037 0.000 2.239 166 Q HA -0.095 4.245 4.340 -0.000 0.000 0.286 166 Q C -0.176 175.788 176.000 -0.061 0.000 1.102 166 Q CA 0.193 55.837 55.803 -0.265 0.000 0.936 166 Q CB 0.382 29.038 28.738 -0.137 0.000 1.127 166 Q HN 0.297 nan 8.270 nan 0.000 0.380 167 D N 1.582 121.904 120.400 -0.130 0.000 2.506 167 D HA -0.066 4.574 4.640 -0.000 0.000 0.234 167 D C 0.516 176.823 176.300 0.011 0.000 1.143 167 D CA 0.494 54.471 54.000 -0.038 0.000 0.871 167 D CB 1.205 41.967 40.800 -0.064 0.000 1.190 167 D HN 0.463 nan 8.370 nan 0.000 0.459 168 S N 2.699 118.422 115.700 0.040 0.000 2.348 168 S HA -0.174 4.296 4.470 -0.000 0.000 0.221 168 S C 1.747 176.318 174.600 -0.048 0.000 1.033 168 S CA 1.323 59.538 58.200 0.024 0.000 1.010 168 S CB 0.014 63.238 63.200 0.040 0.000 0.891 168 S HN 0.616 nan 8.310 nan 0.000 0.442 169 K N 1.056 121.435 120.400 -0.036 0.000 2.031 169 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 169 K C 0.486 177.049 176.600 -0.062 0.000 1.049 169 K CA 1.500 57.759 56.287 -0.047 0.000 0.939 169 K CB -0.293 32.191 32.500 -0.027 0.000 0.717 169 K HN 0.469 nan 8.250 nan 0.000 0.438 170 D N 0.225 120.589 120.400 -0.060 0.000 2.740 170 D HA 0.087 4.727 4.640 -0.000 0.000 0.301 170 D C -0.648 175.589 176.300 -0.105 0.000 1.408 170 D CA -0.348 53.609 54.000 -0.072 0.000 0.808 170 D CB 0.448 41.223 40.800 -0.042 0.000 1.128 170 D HN 0.036 nan 8.370 nan 0.000 0.465 171 S N -0.292 115.334 115.700 -0.123 0.000 3.364 171 S HA -0.214 4.256 4.470 -0.000 0.000 0.361 171 S C 0.751 175.202 174.600 -0.248 0.000 1.107 171 S CA 1.445 59.541 58.200 -0.173 0.000 1.029 171 S CB -2.335 60.749 63.200 -0.193 0.000 0.912 171 S HN 0.797 nan 8.310 nan 0.000 0.513 172 T N -1.146 113.280 114.554 -0.214 0.000 2.881 172 T HA 0.693 5.043 4.350 -0.000 0.000 0.278 172 T C -0.142 174.286 174.700 -0.453 0.000 0.982 172 T CA -0.659 61.309 62.100 -0.219 0.000 0.989 172 T CB 0.793 69.614 68.868 -0.079 0.000 1.058 172 T HN 0.204 nan 8.240 nan 0.000 0.529 173 Y N -0.639 119.450 120.300 -0.352 0.000 2.549 173 Y HA 0.623 5.173 4.550 -0.000 0.000 0.339 173 Y C 0.528 176.026 175.900 -0.670 0.000 1.053 173 Y CA -0.897 56.898 58.100 -0.508 0.000 1.105 173 Y CB 2.392 40.453 38.460 -0.665 0.000 1.258 173 Y HN 0.715 nan 8.280 nan 0.000 0.478 174 S N 1.822 117.465 115.700 -0.095 0.000 2.599 174 S HA 0.739 5.209 4.470 -0.000 0.000 0.287 174 S C -1.717 173.040 174.600 0.262 0.000 1.105 174 S CA -0.790 57.500 58.200 0.150 0.000 0.899 174 S CB 2.150 65.449 63.200 0.165 0.000 1.100 174 S HN 0.551 nan 8.310 nan 0.000 0.482 175 L N 1.777 123.231 121.223 0.385 0.000 2.422 175 L HA 0.779 5.119 4.340 -0.000 0.000 0.264 175 L C -0.666 176.323 176.870 0.199 0.000 0.984 175 L CA -0.164 54.846 54.840 0.284 0.000 0.819 175 L CB 2.131 44.394 42.059 0.341 0.000 1.330 175 L HN 0.766 nan 8.230 nan 0.000 0.410 176 S N 2.261 118.056 115.700 0.157 0.000 2.537 176 S HA 0.745 5.215 4.470 -0.000 0.000 0.301 176 S C -0.851 173.845 174.600 0.161 0.000 1.092 176 S CA -0.456 57.839 58.200 0.158 0.000 1.048 176 S CB 1.832 65.113 63.200 0.135 0.000 1.053 176 S HN 0.637 nan 8.310 nan 0.000 0.501 177 S N 2.286 118.122 115.700 0.226 0.000 2.774 177 S HA 0.513 4.983 4.470 -0.000 0.000 0.297 177 S C -0.985 173.950 174.600 0.558 0.000 1.143 177 S CA -0.504 57.901 58.200 0.341 0.000 1.090 177 S CB 0.776 64.069 63.200 0.155 0.000 1.019 177 S HN 0.809 nan 8.310 nan 0.000 0.482 178 T N 5.239 120.026 114.554 0.387 0.000 2.762 178 T HA 0.298 4.648 4.350 -0.000 0.000 0.303 178 T C -0.252 174.498 174.700 0.083 0.000 0.977 178 T CA -0.258 61.973 62.100 0.218 0.000 0.961 178 T CB 0.330 69.267 68.868 0.116 0.000 0.944 178 T HN 0.477 nan 8.240 nan 0.000 0.481 179 L N 4.876 125.979 121.223 -0.201 0.000 2.356 179 L HA 0.338 4.678 4.340 -0.000 0.000 0.282 179 L C 0.452 177.181 176.870 -0.236 0.000 1.132 179 L CA 0.292 54.820 54.840 -0.519 0.000 0.923 179 L CB 0.165 41.481 42.059 -1.238 0.000 1.278 179 L HN 0.482 nan 8.230 nan 0.000 0.436 180 T N 4.780 119.262 114.554 -0.119 0.000 2.767 180 T HA 0.644 4.994 4.350 -0.000 0.000 0.284 180 T C -0.177 174.498 174.700 -0.042 0.000 0.973 180 T CA -0.147 61.914 62.100 -0.064 0.000 0.996 180 T CB 0.374 69.225 68.868 -0.027 0.000 0.927 180 T HN 0.572 nan 8.240 nan 0.000 0.456 181 L N 2.794 124.000 121.223 -0.028 0.000 2.775 181 L HA 0.689 5.029 4.340 -0.000 0.000 0.234 181 L C -0.201 176.674 176.870 0.008 0.000 1.169 181 L CA -0.713 54.130 54.840 0.005 0.000 1.281 181 L CB 1.424 43.507 42.059 0.041 0.000 1.616 181 L HN 0.714 nan 8.230 nan 0.000 0.441 182 S N -1.680 114.041 115.700 0.035 0.000 2.841 182 S HA 0.428 4.898 4.470 -0.000 0.000 0.318 182 S C 0.394 175.019 174.600 0.042 0.000 1.127 182 S CA -0.495 57.721 58.200 0.026 0.000 0.883 182 S CB 1.624 64.840 63.200 0.028 0.000 1.271 182 S HN 0.526 nan 8.310 nan 0.000 0.567 183 K N 0.249 120.667 120.400 0.031 0.000 1.969 183 K HA -0.018 4.302 4.320 -0.000 0.000 0.220 183 K C 2.055 178.698 176.600 0.072 0.000 1.040 183 K CA 1.414 57.724 56.287 0.037 0.000 0.981 183 K CB -1.047 31.465 32.500 0.020 0.000 0.746 183 K HN 0.743 nan 8.250 nan 0.000 0.444 184 A N 0.882 123.730 122.820 0.046 0.000 2.209 184 A HA -0.087 4.233 4.320 -0.000 0.000 0.212 184 A C 1.246 178.835 177.584 0.009 0.000 1.158 184 A CA 1.595 53.649 52.037 0.029 0.000 0.742 184 A CB -0.377 18.627 19.000 0.006 0.000 0.790 184 A HN 0.516 nan 8.150 nan 0.000 0.472 185 D N -1.915 118.516 120.400 0.052 0.000 2.162 185 D HA -0.082 4.558 4.640 -0.000 0.000 0.203 185 D C 1.507 177.873 176.300 0.109 0.000 0.967 185 D CA 1.050 55.087 54.000 0.063 0.000 0.840 185 D CB -0.275 40.599 40.800 0.124 0.000 0.972 185 D HN 0.625 nan 8.370 nan 0.000 0.482 186 Y N 1.530 121.865 120.300 0.058 0.000 2.314 186 Y HA -0.054 4.496 4.550 -0.000 0.000 0.293 186 Y C 0.982 176.925 175.900 0.070 0.000 1.129 186 Y CA 0.913 59.091 58.100 0.130 0.000 1.201 186 Y CB 0.358 38.874 38.460 0.093 0.000 0.999 186 Y HN -0.147 nan 8.280 nan 0.000 0.541 187 E N 1.250 121.504 120.200 0.091 0.000 2.296 187 E HA 0.003 4.353 4.350 -0.000 0.000 0.196 187 E C 0.398 176.924 176.600 -0.122 0.000 1.143 187 E CA 0.340 56.747 56.400 0.012 0.000 1.145 187 E CB -0.269 29.474 29.700 0.071 0.000 1.215 187 E HN 0.738 nan 8.360 nan 0.000 0.447 188 K N -1.170 119.052 120.400 -0.297 0.000 2.608 188 K HA 0.173 4.493 4.320 -0.000 0.000 0.209 188 K C -0.053 176.254 176.600 -0.489 0.000 1.369 188 K CA -0.286 55.758 56.287 -0.405 0.000 1.029 188 K CB 0.342 32.563 32.500 -0.466 0.000 1.139 188 K HN 0.018 nan 8.250 nan 0.000 0.623 189 H N 0.149 119.140 119.070 -0.133 0.000 2.637 189 H HA 0.364 4.920 4.556 -0.000 0.000 0.363 189 H C -0.048 175.093 175.328 -0.312 0.000 1.131 189 H CA -1.099 54.813 56.048 -0.226 0.000 1.183 189 H CB 2.878 32.478 29.762 -0.270 0.000 1.637 189 H HN -0.063 nan 8.280 nan 0.000 0.531 190 K N 1.207 121.491 120.400 -0.192 0.000 2.159 190 K HA 0.198 4.518 4.320 -0.000 0.000 0.210 190 K C -0.233 176.208 176.600 -0.266 0.000 1.026 190 K CA 0.264 56.453 56.287 -0.163 0.000 0.959 190 K CB 0.665 33.115 32.500 -0.084 0.000 0.890 190 K HN 0.317 nan 8.250 nan 0.000 0.459 191 V N 2.133 121.846 119.914 -0.335 0.000 2.509 191 V HA 0.226 4.346 4.120 -0.000 0.000 0.284 191 V C -0.934 174.834 176.094 -0.543 0.000 1.047 191 V CA -0.579 61.543 62.300 -0.296 0.000 0.952 191 V CB 0.780 32.505 31.823 -0.164 0.000 0.988 191 V HN 0.150 nan 8.190 nan 0.000 0.469 192 Y N 2.553 122.676 120.300 -0.296 0.000 2.334 192 Y HA 0.704 5.254 4.550 -0.000 0.000 0.336 192 Y C 0.397 176.165 175.900 -0.220 0.000 0.960 192 Y CA -0.391 57.523 58.100 -0.310 0.000 1.164 192 Y CB 1.770 39.894 38.460 -0.560 0.000 1.155 192 Y HN 0.767 nan 8.280 nan 0.000 0.478 193 A N 2.287 125.152 122.820 0.074 0.000 2.350 193 A HA 0.715 5.035 4.320 -0.000 0.000 0.324 193 A C -1.249 176.421 177.584 0.144 0.000 1.118 193 A CA -0.685 51.386 52.037 0.057 0.000 0.783 193 A CB 1.069 20.065 19.000 -0.007 0.000 1.236 193 A HN 0.864 nan 8.150 nan 0.000 0.457 194 c N 2.464 121.053 118.600 -0.020 0.000 2.547 194 c HA 0.711 5.281 4.570 -0.000 0.000 0.327 194 c C -0.622 173.336 174.090 -0.221 0.000 1.076 194 c CA -0.275 55.902 56.329 -0.252 0.000 1.390 194 c CB -0.439 41.818 42.510 -0.420 0.000 1.918 194 c HN 0.985 nan 8.230 nan 0.000 0.438 195 E N 3.312 123.389 120.200 -0.204 0.000 2.183 195 E HA 0.757 5.107 4.350 -0.000 0.000 0.271 195 E C -1.225 175.265 176.600 -0.183 0.000 0.919 195 E CA -0.445 55.860 56.400 -0.159 0.000 0.781 195 E CB 1.804 31.442 29.700 -0.104 0.000 1.140 195 E HN 0.603 nan 8.360 nan 0.000 0.402 196 V N 3.739 123.554 119.914 -0.165 0.000 2.443 196 V HA 0.320 4.440 4.120 -0.000 0.000 0.293 196 V C -0.572 175.455 176.094 -0.112 0.000 1.021 196 V CA -0.877 61.320 62.300 -0.171 0.000 0.848 196 V CB 1.803 33.488 31.823 -0.230 0.000 0.998 196 V HN 0.779 nan 8.190 nan 0.000 0.424 197 T N 4.094 118.597 114.554 -0.086 0.000 2.743 197 T HA 0.606 4.956 4.350 -0.000 0.000 0.293 197 T C -0.541 174.159 174.700 0.000 0.000 0.945 197 T CA -0.180 61.892 62.100 -0.046 0.000 1.030 197 T CB 0.544 69.383 68.868 -0.048 0.000 0.912 197 T HN 0.833 nan 8.240 nan 0.000 0.483 198 H N 0.831 119.835 119.070 -0.111 0.000 3.008 198 H HA 0.311 4.867 4.556 -0.000 0.000 0.354 198 H C 0.616 175.909 175.328 -0.059 0.000 1.252 198 H CA -0.648 55.336 56.048 -0.108 0.000 1.117 198 H CB 1.697 31.356 29.762 -0.172 0.000 1.857 198 H HN 0.470 nan 8.280 nan 0.000 0.547 199 Q N 1.307 120.683 119.800 -0.707 0.000 2.369 199 Q HA 0.025 4.365 4.340 -0.000 0.000 0.206 199 Q C 1.218 177.129 176.000 -0.148 0.000 0.963 199 Q CA 1.195 56.771 55.803 -0.379 0.000 0.894 199 Q CB 0.201 28.703 28.738 -0.393 0.000 0.965 199 Q HN 0.831 nan 8.270 nan 0.000 0.475 200 G N -0.832 107.995 108.800 0.045 0.000 2.796 200 G HA2 0.105 4.064 3.960 -0.000 0.000 0.210 200 G HA3 0.105 4.064 3.960 -0.000 0.000 0.210 200 G C 0.198 175.173 174.900 0.126 0.000 1.146 200 G CA -0.085 45.140 45.100 0.208 0.000 0.779 200 G HN 0.027 nan 8.290 nan 0.000 0.535 201 L N 1.549 122.827 121.223 0.092 0.000 2.329 201 L HA 0.368 4.708 4.340 -0.000 0.000 0.279 201 L C 1.471 178.347 176.870 0.010 0.000 1.014 201 L CA -0.508 54.353 54.840 0.034 0.000 0.814 201 L CB 1.058 43.121 42.059 0.008 0.000 1.257 201 L HN 0.144 nan 8.230 nan 0.000 0.424 202 S N 0.987 116.688 115.700 0.003 0.000 2.355 202 S HA -0.011 4.459 4.470 -0.000 0.000 0.222 202 S C 0.768 175.360 174.600 -0.014 0.000 1.031 202 S CA 0.262 58.458 58.200 -0.006 0.000 0.993 202 S CB -0.099 63.098 63.200 -0.004 0.000 0.859 202 S HN 0.586 nan 8.310 nan 0.000 0.453 203 S N 3.591 119.281 115.700 -0.017 0.000 2.442 203 S HA 0.512 4.982 4.470 -0.000 0.000 0.297 203 S C -2.817 171.763 174.600 -0.034 0.000 1.131 203 S CA -1.188 56.997 58.200 -0.025 0.000 1.092 203 S CB 1.126 64.310 63.200 -0.026 0.000 0.998 203 S HN 0.196 nan 8.310 nan 0.000 0.478 204 P HA 0.039 nan 4.420 nan 0.000 0.257 204 P C -0.654 176.606 177.300 -0.067 0.000 1.189 204 P CA 0.041 63.109 63.100 -0.053 0.000 0.780 204 P CB 0.111 31.780 31.700 -0.052 0.000 0.772 205 V N 4.268 124.131 119.914 -0.085 0.000 2.555 205 V HA 0.194 4.314 4.120 -0.000 0.000 0.286 205 V C 0.892 176.918 176.094 -0.112 0.000 1.044 205 V CA 0.473 62.714 62.300 -0.099 0.000 1.026 205 V CB 1.145 32.895 31.823 -0.121 0.000 0.981 205 V HN 0.512 nan 8.190 nan 0.000 0.480 206 T N 5.613 120.110 114.554 -0.095 0.000 2.812 206 T HA 0.595 4.945 4.350 -0.000 0.000 0.282 206 T C -0.677 173.974 174.700 -0.082 0.000 0.990 206 T CA -0.723 61.322 62.100 -0.091 0.000 0.960 206 T CB 0.892 69.719 68.868 -0.069 0.000 0.948 206 T HN 0.630 nan 8.240 nan 0.000 0.438 207 K N 2.653 123.004 120.400 -0.082 0.000 2.324 207 K HA 0.792 5.112 4.320 -0.000 0.000 0.253 207 K C -1.004 175.586 176.600 -0.016 0.000 0.932 207 K CA -0.487 55.769 56.287 -0.051 0.000 0.799 207 K CB 2.011 34.468 32.500 -0.072 0.000 1.154 207 K HN 0.652 nan 8.250 nan 0.000 0.425 208 S N 1.461 117.166 115.700 0.008 0.000 2.651 208 S HA 0.737 5.207 4.470 -0.000 0.000 0.279 208 S C -1.586 173.064 174.600 0.083 0.000 1.148 208 S CA -0.840 57.343 58.200 -0.027 0.000 0.837 208 S CB 0.789 63.957 63.200 -0.053 0.000 1.138 208 S HN 0.491 nan 8.310 nan 0.000 0.478 209 F N -0.419 119.604 119.950 0.122 0.000 2.643 209 F HA 0.765 5.292 4.527 -0.000 0.000 0.314 209 F C -1.056 174.820 175.800 0.128 0.000 1.096 209 F CA -1.174 56.888 58.000 0.105 0.000 0.953 209 F CB 0.857 39.913 39.000 0.094 0.000 1.345 209 F HN 0.435 nan 8.300 nan 0.000 0.468 210 N N 1.439 120.394 118.700 0.424 0.000 2.417 210 N HA 0.321 5.061 4.740 -0.000 0.000 0.274 210 N C -0.437 175.282 175.510 0.348 0.000 0.987 210 N CA -0.705 52.525 53.050 0.300 0.000 0.912 210 N CB 1.099 39.683 38.487 0.161 0.000 1.177 210 N HN 0.599 nan 8.380 nan 0.000 0.490 211 R N 0.000 120.716 120.500 0.361 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.277 56.100 0.294 0.000 0.921 211 R CB 0.000 30.480 30.300 0.300 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535