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 1u8k_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALQLTQSPSS LSASVGDRIT ITcRASQGVT SALAWYRQKP GSPPQLLIYD DATA SEQUENCE ASSLESGVPS RFSGSGSGTE FTLTISTLRP EDFATYYcQQ LHFYPHTFGG DATA SEQUENCE GTRVDVRRTV AAPSVFIFPP SDRQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYEcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.632 177.584 0.080 0.000 1.274 1 A CA 0.000 52.095 52.037 0.096 0.000 0.836 1 A CB 0.000 19.084 19.000 0.140 0.000 0.831 2 L N 0.723 121.987 121.223 0.069 0.000 2.621 2 L HA -0.075 4.266 4.340 0.002 0.000 0.313 2 L C 0.826 177.722 176.870 0.043 0.000 1.277 2 L CA 0.676 55.544 54.840 0.046 0.000 0.857 2 L CB 0.404 42.501 42.059 0.063 0.000 1.093 2 L HN 0.833 nan 8.230 nan 0.000 0.527 3 Q N 4.335 124.153 119.800 0.029 0.000 2.381 3 Q HA 0.336 4.677 4.340 0.002 0.000 0.243 3 Q C -1.362 174.665 176.000 0.045 0.000 1.154 3 Q CA -0.007 55.818 55.803 0.037 0.000 0.899 3 Q CB 0.230 28.985 28.738 0.028 0.000 1.396 3 Q HN 0.502 nan 8.270 nan 0.000 0.485 4 L N 3.292 124.545 121.223 0.051 0.000 2.349 4 L HA 0.452 4.793 4.340 0.002 0.000 0.278 4 L C -0.513 176.401 176.870 0.073 0.000 0.996 4 L CA -0.628 54.241 54.840 0.048 0.000 0.825 4 L CB 2.182 44.243 42.059 0.004 0.000 1.243 4 L HN 0.415 nan 8.230 nan 0.000 0.412 5 T N 2.528 117.132 114.554 0.084 0.000 2.756 5 T HA 0.350 4.702 4.350 0.002 0.000 0.290 5 T C -0.240 174.531 174.700 0.120 0.000 0.985 5 T CA -0.489 61.668 62.100 0.095 0.000 0.955 5 T CB 1.236 70.153 68.868 0.082 0.000 0.930 5 T HN 0.466 nan 8.240 nan 0.000 0.451 6 Q N 1.696 121.576 119.800 0.134 0.000 2.230 6 Q HA 0.641 4.982 4.340 0.002 0.000 0.248 6 Q C -0.580 175.507 176.000 0.144 0.000 0.915 6 Q CA -0.570 55.340 55.803 0.178 0.000 0.900 6 Q CB 1.325 30.185 28.738 0.203 0.000 1.229 6 Q HN 0.558 nan 8.270 nan 0.000 0.439 7 S N 2.562 118.353 115.700 0.152 0.000 2.575 7 S HA 0.506 4.978 4.470 0.002 0.000 0.278 7 S C -2.563 172.090 174.600 0.089 0.000 1.139 7 S CA -1.019 57.243 58.200 0.103 0.000 0.954 7 S CB 1.890 65.142 63.200 0.087 0.000 1.054 7 S HN 0.461 nan 8.310 nan 0.000 0.483 8 P HA 0.292 nan 4.420 nan 0.000 0.278 8 P C 0.505 177.845 177.300 0.065 0.000 1.266 8 P CA -0.605 62.528 63.100 0.055 0.000 0.807 8 P CB 0.853 32.577 31.700 0.039 0.000 1.094 9 S N -1.197 114.536 115.700 0.054 0.000 2.436 9 S HA 0.033 4.505 4.470 0.002 0.000 0.228 9 S C 1.002 175.630 174.600 0.047 0.000 1.014 9 S CA 0.386 58.618 58.200 0.053 0.000 0.950 9 S CB -0.376 62.850 63.200 0.043 0.000 0.784 9 S HN 0.543 nan 8.310 nan 0.000 0.504 10 S N -0.064 115.661 115.700 0.041 0.000 2.547 10 S HA 0.722 5.193 4.470 0.002 0.000 0.281 10 S C -1.464 173.170 174.600 0.056 0.000 1.118 10 S CA -0.862 57.364 58.200 0.045 0.000 0.947 10 S CB 1.594 64.800 63.200 0.009 0.000 1.053 10 S HN 0.493 nan 8.310 nan 0.000 0.482 11 L N 3.393 124.670 121.223 0.089 0.000 2.470 11 L HA 0.658 5.000 4.340 0.002 0.000 0.268 11 L C -0.888 176.078 176.870 0.160 0.000 0.964 11 L CA -0.190 54.708 54.840 0.097 0.000 0.839 11 L CB 2.072 44.174 42.059 0.071 0.000 1.276 11 L HN 0.667 nan 8.230 nan 0.000 0.403 12 S N 3.068 118.871 115.700 0.171 0.000 2.578 12 S HA 0.965 5.436 4.470 0.002 0.000 0.283 12 S C -0.241 174.494 174.600 0.224 0.000 1.195 12 S CA -0.082 58.272 58.200 0.255 0.000 1.050 12 S CB 1.749 65.136 63.200 0.312 0.000 1.012 12 S HN 0.859 nan 8.310 nan 0.000 0.511 13 A N 1.707 124.703 122.820 0.293 0.000 2.536 13 A HA 0.842 5.163 4.320 0.002 0.000 0.293 13 A C -1.159 176.638 177.584 0.357 0.000 1.119 13 A CA -0.797 51.398 52.037 0.264 0.000 0.654 13 A CB 0.979 20.098 19.000 0.198 0.000 1.291 13 A HN 0.660 nan 8.150 nan 0.000 0.439 14 S N -0.889 114.972 115.700 0.269 0.000 2.595 14 S HA 0.612 5.083 4.470 0.002 0.000 0.281 14 S C -0.435 174.307 174.600 0.238 0.000 1.117 14 S CA -0.632 57.746 58.200 0.296 0.000 0.873 14 S CB 1.610 64.887 63.200 0.129 0.000 1.108 14 S HN 1.072 nan 8.310 nan 0.000 0.477 15 V N 2.071 122.147 119.914 0.270 0.000 2.720 15 V HA 0.301 4.422 4.120 0.002 0.000 0.307 15 V C 1.622 177.738 176.094 0.036 0.000 1.071 15 V CA 1.877 64.249 62.300 0.120 0.000 1.199 15 V CB -0.131 31.772 31.823 0.134 0.000 0.900 15 V HN 1.412 nan 8.190 nan 0.000 0.494 16 G N 3.474 112.261 108.800 -0.022 0.000 2.284 16 G HA2 -0.222 3.739 3.960 0.002 0.000 0.247 16 G HA3 -0.222 3.739 3.960 0.002 0.000 0.247 16 G C -0.027 174.843 174.900 -0.050 0.000 1.012 16 G CA 0.212 45.291 45.100 -0.035 0.000 0.618 16 G HN 0.728 nan 8.290 nan 0.000 0.521 17 D N 0.101 120.476 120.400 -0.041 0.000 2.361 17 D HA 0.496 5.138 4.640 0.002 0.000 0.239 17 D C 0.811 177.055 176.300 -0.094 0.000 1.200 17 D CA 0.063 54.035 54.000 -0.047 0.000 0.915 17 D CB 0.448 41.240 40.800 -0.014 0.000 1.170 17 D HN 0.414 nan 8.370 nan 0.000 0.444 18 R N 1.363 121.810 120.500 -0.088 0.000 2.295 18 R HA 0.533 4.875 4.340 0.002 0.000 0.324 18 R C -0.755 175.475 176.300 -0.116 0.000 0.968 18 R CA -0.558 55.472 56.100 -0.117 0.000 0.837 18 R CB 0.290 30.532 30.300 -0.096 0.000 1.133 18 R HN 0.581 nan 8.270 nan 0.000 0.450 19 I N 0.122 120.596 120.570 -0.161 0.000 2.892 19 I HA 0.681 4.852 4.170 0.002 0.000 0.306 19 I C -0.826 175.177 176.117 -0.190 0.000 1.078 19 I CA -0.801 60.407 61.300 -0.154 0.000 1.032 19 I CB 2.649 40.550 38.000 -0.164 0.000 1.229 19 I HN 0.610 nan 8.210 nan 0.000 0.435 20 T N 1.647 116.103 114.554 -0.163 0.000 2.909 20 T HA 0.747 5.098 4.350 0.002 0.000 0.299 20 T C -0.790 173.808 174.700 -0.170 0.000 1.073 20 T CA -0.614 61.375 62.100 -0.185 0.000 0.999 20 T CB 1.742 70.535 68.868 -0.126 0.000 1.098 20 T HN 0.605 nan 8.240 nan 0.000 0.477 21 I N 2.487 122.916 120.570 -0.235 0.000 2.545 21 I HA 0.558 4.729 4.170 0.002 0.000 0.292 21 I C 0.300 176.406 176.117 -0.020 0.000 1.040 21 I CA -0.907 60.310 61.300 -0.138 0.000 1.068 21 I CB 2.627 40.495 38.000 -0.220 0.000 1.251 21 I HN 0.994 nan 8.210 nan 0.000 0.424 22 T N 1.350 116.004 114.554 0.166 0.000 2.912 22 T HA 0.603 4.954 4.350 0.002 0.000 0.288 22 T C -0.849 174.114 174.700 0.438 0.000 1.030 22 T CA -0.774 61.499 62.100 0.287 0.000 1.020 22 T CB 1.888 70.854 68.868 0.163 0.000 1.056 22 T HN 0.692 nan 8.240 nan 0.000 0.480 23 c N 2.648 121.531 118.600 0.473 0.000 2.481 23 c HA 0.790 5.361 4.570 0.002 0.000 0.324 23 c C -0.419 173.853 174.090 0.302 0.000 1.170 23 c CA -0.638 55.882 56.329 0.319 0.000 1.361 23 c CB 0.567 43.135 42.510 0.098 0.000 1.977 23 c HN 1.172 nan 8.230 nan 0.000 0.459 24 R N 4.151 124.774 120.500 0.205 0.000 2.562 24 R HA 0.789 5.130 4.340 0.002 0.000 0.298 24 R C -0.580 175.813 176.300 0.156 0.000 0.961 24 R CA -0.155 56.056 56.100 0.185 0.000 0.881 24 R CB 1.716 32.090 30.300 0.123 0.000 1.159 24 R HN 0.915 nan 8.270 nan 0.000 0.450 25 A N 1.610 124.537 122.820 0.179 0.000 2.320 25 A HA 0.309 4.630 4.320 0.002 0.000 0.334 25 A C 0.775 178.424 177.584 0.108 0.000 1.147 25 A CA -0.465 51.654 52.037 0.137 0.000 0.820 25 A CB 1.421 20.529 19.000 0.180 0.000 1.218 25 A HN 0.929 nan 8.150 nan 0.000 0.482 26 S N 0.452 116.198 115.700 0.076 0.000 2.474 26 S HA 0.027 4.498 4.470 0.002 0.000 0.235 26 S C 0.536 175.166 174.600 0.049 0.000 0.997 26 S CA 0.946 59.175 58.200 0.048 0.000 0.949 26 S CB -0.272 62.939 63.200 0.018 0.000 0.766 26 S HN 0.725 nan 8.310 nan 0.000 0.517 27 Q N -0.720 119.133 119.800 0.088 0.000 2.482 27 Q HA 0.547 4.889 4.340 0.002 0.000 0.286 27 Q C -0.569 175.562 176.000 0.219 0.000 1.007 27 Q CA -0.730 55.146 55.803 0.121 0.000 0.801 27 Q CB 1.558 30.336 28.738 0.066 0.000 1.455 27 Q HN 0.305 nan 8.270 nan 0.000 0.398 28 G N 0.067 108.993 108.800 0.210 0.000 2.305 28 G HA2 0.278 4.239 3.960 0.002 0.000 0.243 28 G HA3 0.278 4.239 3.960 0.002 0.000 0.243 28 G C 0.539 175.548 174.900 0.181 0.000 1.288 28 G CA -0.070 45.133 45.100 0.172 0.000 0.901 28 G HN 0.473 nan 8.290 nan 0.000 0.516 29 V N 0.536 120.503 119.914 0.088 0.000 3.085 29 V HA 0.328 4.450 4.120 0.002 0.000 0.345 29 V C 1.217 177.086 176.094 -0.374 0.000 1.397 29 V CA 0.718 62.927 62.300 -0.152 0.000 1.165 29 V CB -1.437 30.384 31.823 -0.004 0.000 1.153 29 V HN 1.539 nan 8.190 nan 0.000 0.495 30 T N -0.433 113.956 114.554 -0.274 0.000 14.059 30 T HA -0.394 3.958 4.350 0.002 0.000 0.419 30 T C 1.150 175.874 174.700 0.040 0.000 1.441 30 T CA 2.480 64.468 62.100 -0.187 0.000 2.333 30 T CB -2.323 66.330 68.868 -0.359 0.000 2.762 30 T HN 1.913 nan 8.240 nan 0.000 0.312 31 S N 1.139 116.833 115.700 -0.010 0.000 2.554 31 S HA 0.649 5.120 4.470 0.002 0.000 0.226 31 S C 1.054 175.633 174.600 -0.035 0.000 0.980 31 S CA 0.391 58.643 58.200 0.087 0.000 0.939 31 S CB 0.285 63.514 63.200 0.049 0.000 0.832 31 S HN 1.575 nan 8.310 nan 0.000 0.486 32 A N 1.827 124.571 122.820 -0.127 0.000 3.048 32 A HA 0.621 4.942 4.320 0.002 0.000 0.264 32 A C -0.224 177.179 177.584 -0.302 0.000 1.796 32 A CA -0.272 51.660 52.037 -0.176 0.000 1.445 32 A CB -0.854 18.056 19.000 -0.151 0.000 1.074 32 A HN 0.702 nan 8.150 nan 0.000 0.621 33 L N 0.917 121.931 121.223 -0.349 0.000 2.436 33 L HA 0.800 5.141 4.340 0.002 0.000 0.268 33 L C -0.329 176.307 176.870 -0.390 0.000 0.974 33 L CA -0.277 54.237 54.840 -0.543 0.000 0.826 33 L CB 1.996 43.402 42.059 -1.089 0.000 1.291 33 L HN 0.371 nan 8.230 nan 0.000 0.406 34 A N 3.497 126.069 122.820 -0.413 0.000 2.374 34 A HA 0.786 5.107 4.320 0.002 0.000 0.317 34 A C -2.092 175.188 177.584 -0.508 0.000 1.094 34 A CA -0.418 51.402 52.037 -0.361 0.000 0.765 34 A CB 0.869 19.678 19.000 -0.318 0.000 1.268 34 A HN 0.735 nan 8.150 nan 0.000 0.438 35 W N 0.457 121.549 121.300 -0.346 0.000 2.632 35 W HA 0.664 5.325 4.660 0.002 0.000 0.328 35 W C -1.158 175.154 176.519 -0.345 0.000 1.044 35 W CA 0.089 57.339 57.345 -0.160 0.000 1.225 35 W CB 1.555 31.006 29.460 -0.014 0.000 1.396 35 W HN 0.618 nan 8.180 nan 0.000 0.499 36 Y N 1.209 121.776 120.300 0.445 0.000 2.536 36 Y HA 0.569 5.120 4.550 0.002 0.000 0.347 36 Y C -0.030 176.001 175.900 0.219 0.000 1.000 36 Y CA -1.706 56.562 58.100 0.279 0.000 1.051 36 Y CB 1.863 40.472 38.460 0.248 0.000 1.259 36 Y HN 0.264 nan 8.280 nan 0.000 0.468 37 R N 2.007 122.603 120.500 0.160 0.000 2.445 37 R HA 0.425 4.766 4.340 0.002 0.000 0.308 37 R C -1.384 174.870 176.300 -0.077 0.000 0.961 37 R CA -0.651 55.314 56.100 -0.225 0.000 0.862 37 R CB 1.330 31.451 30.300 -0.298 0.000 1.144 37 R HN 0.881 nan 8.270 nan 0.000 0.447 38 Q N 4.149 123.884 119.800 -0.108 0.000 2.339 38 Q HA 0.271 4.613 4.340 0.002 0.000 0.268 38 Q C -1.143 174.841 176.000 -0.026 0.000 1.027 38 Q CA -0.697 55.112 55.803 0.009 0.000 0.759 38 Q CB 1.412 30.238 28.738 0.146 0.000 1.244 38 Q HN 0.495 nan 8.270 nan 0.000 0.464 39 K N 3.839 124.235 120.400 -0.007 0.000 2.154 39 K HA 0.379 4.700 4.320 0.002 0.000 0.264 39 K C -2.431 174.192 176.600 0.038 0.000 1.008 39 K CA -1.808 54.491 56.287 0.021 0.000 0.937 39 K CB 0.543 33.062 32.500 0.033 0.000 1.002 39 K HN 0.416 nan 8.250 nan 0.000 0.469 40 P HA -0.087 nan 4.420 nan 0.000 0.262 40 P C 0.398 177.721 177.300 0.039 0.000 1.182 40 P CA 0.991 64.124 63.100 0.054 0.000 0.761 40 P CB 0.361 32.099 31.700 0.064 0.000 0.795 41 G N 1.584 110.402 108.800 0.031 0.000 2.166 41 G HA2 -0.230 3.731 3.960 0.002 0.000 0.260 41 G HA3 -0.230 3.731 3.960 0.002 0.000 0.260 41 G C 0.310 175.217 174.900 0.012 0.000 0.986 41 G CA 0.271 45.382 45.100 0.019 0.000 0.683 41 G HN 0.591 nan 8.290 nan 0.000 0.527 42 S N 0.410 116.116 115.700 0.011 0.000 2.671 42 S HA 0.819 5.290 4.470 0.002 0.000 0.299 42 S C -2.427 172.168 174.600 -0.009 0.000 1.116 42 S CA -0.869 57.334 58.200 0.004 0.000 0.912 42 S CB 2.949 66.157 63.200 0.013 0.000 1.130 42 S HN 0.276 nan 8.310 nan 0.000 0.501 43 P HA 0.460 nan 4.420 nan 0.000 0.281 43 P C -2.909 174.375 177.300 -0.026 0.000 1.264 43 P CA -1.857 61.219 63.100 -0.040 0.000 0.824 43 P CB -0.611 31.067 31.700 -0.038 0.000 1.092 44 P HA 0.122 nan 4.420 nan 0.000 0.268 44 P C -0.470 176.881 177.300 0.085 0.000 1.208 44 P CA 0.328 63.427 63.100 -0.001 0.000 0.777 44 P CB 0.361 31.962 31.700 -0.165 0.000 0.875 45 Q N 1.824 121.728 119.800 0.173 0.000 2.321 45 Q HA 0.386 4.727 4.340 0.002 0.000 0.270 45 Q C -1.262 174.886 176.000 0.247 0.000 1.032 45 Q CA -1.088 54.812 55.803 0.162 0.000 0.784 45 Q CB 1.287 30.059 28.738 0.057 0.000 1.264 45 Q HN 0.255 nan 8.270 nan 0.000 0.448 46 L N 4.755 126.127 121.223 0.248 0.000 2.499 46 L HA 0.066 4.407 4.340 0.002 0.000 0.273 46 L C -0.418 176.429 176.870 -0.039 0.000 1.195 46 L CA 0.956 55.834 54.840 0.063 0.000 0.882 46 L CB 0.378 42.485 42.059 0.079 0.000 1.133 46 L HN 0.916 nan 8.230 nan 0.000 0.483 47 L N 4.830 125.984 121.223 -0.116 0.000 2.541 47 L HA 0.327 4.669 4.340 0.002 0.000 0.187 47 L C -0.086 176.765 176.870 -0.031 0.000 1.098 47 L CA -0.145 54.606 54.840 -0.149 0.000 0.846 47 L CB 0.107 42.016 42.059 -0.249 0.000 1.151 47 L HN 0.413 nan 8.230 nan 0.000 0.492 48 I N 0.148 120.726 120.570 0.012 0.000 2.545 48 I HA 0.290 4.462 4.170 0.002 0.000 0.292 48 I C -1.033 175.108 176.117 0.040 0.000 1.040 48 I CA -0.618 60.708 61.300 0.043 0.000 1.068 48 I CB 1.669 39.758 38.000 0.148 0.000 1.251 48 I HN 0.061 nan 8.210 nan 0.000 0.424 49 Y N 1.649 121.931 120.300 -0.030 0.000 2.562 49 Y HA 0.589 5.140 4.550 0.002 0.000 0.343 49 Y C 0.314 176.195 175.900 -0.032 0.000 1.025 49 Y CA -1.369 56.690 58.100 -0.069 0.000 1.082 49 Y CB 0.874 39.295 38.460 -0.065 0.000 1.264 49 Y HN 0.666 nan 8.280 nan 0.000 0.478 50 D N 1.332 121.769 120.400 0.063 0.000 2.772 50 D HA -0.269 4.372 4.640 0.002 0.000 0.233 50 D C 1.001 177.280 176.300 -0.036 0.000 1.143 50 D CA 1.864 55.864 54.000 0.001 0.000 0.700 50 D CB -1.136 39.690 40.800 0.044 0.000 1.076 50 D HN 1.682 nan 8.370 nan 0.000 0.430 51 A N -1.494 121.321 122.820 -0.009 0.000 3.275 51 A HA -0.361 3.960 4.320 0.002 0.000 0.241 51 A C 1.756 179.424 177.584 0.140 0.000 0.607 51 A CA 3.021 55.139 52.037 0.134 0.000 1.181 51 A CB -2.072 17.093 19.000 0.276 0.000 1.304 51 A HN 1.547 nan 8.150 nan 0.000 0.682 52 S N -2.125 113.572 115.700 -0.005 0.000 2.817 52 S HA 0.520 4.992 4.470 0.002 0.000 0.262 52 S C 0.263 174.772 174.600 -0.153 0.000 1.051 52 S CA 0.952 59.132 58.200 -0.032 0.000 1.185 52 S CB 0.085 63.278 63.200 -0.013 0.000 1.152 52 S HN 1.040 nan 8.310 nan 0.000 0.653 53 S N 2.215 117.698 115.700 -0.361 0.000 2.545 53 S HA 0.446 4.917 4.470 0.002 0.000 0.275 53 S C -0.354 173.951 174.600 -0.492 0.000 1.299 53 S CA -0.560 57.295 58.200 -0.574 0.000 1.048 53 S CB 0.924 63.419 63.200 -1.175 0.000 0.938 53 S HN 0.561 nan 8.310 nan 0.000 0.496 54 L N 3.176 124.275 121.223 -0.208 0.000 2.281 54 L HA 0.314 4.655 4.340 0.002 0.000 0.285 54 L C 0.319 177.254 176.870 0.108 0.000 1.074 54 L CA -0.536 54.284 54.840 -0.033 0.000 0.817 54 L CB 0.779 42.850 42.059 0.020 0.000 1.168 54 L HN 0.594 nan 8.230 nan 0.000 0.434 55 E N 3.439 123.752 120.200 0.190 0.000 2.376 55 E HA 0.042 4.394 4.350 0.002 0.000 0.266 55 E C -0.123 176.565 176.600 0.146 0.000 1.009 55 E CA -0.129 56.432 56.400 0.267 0.000 0.902 55 E CB 0.780 30.591 29.700 0.185 0.000 0.972 55 E HN 0.562 nan 8.360 nan 0.000 0.439 56 S N 3.347 119.126 115.700 0.132 0.000 2.558 56 S HA 0.335 4.806 4.470 0.002 0.000 0.288 56 S C 1.251 175.890 174.600 0.065 0.000 1.318 56 S CA 0.073 58.324 58.200 0.085 0.000 1.056 56 S CB 0.670 63.908 63.200 0.064 0.000 0.853 56 S HN 1.310 nan 8.310 nan 0.000 0.505 57 G N 1.296 110.132 108.800 0.059 0.000 2.225 57 G HA2 -0.242 3.719 3.960 0.002 0.000 0.254 57 G HA3 -0.242 3.719 3.960 0.002 0.000 0.254 57 G C 0.083 175.020 174.900 0.061 0.000 0.988 57 G CA 0.000 45.132 45.100 0.053 0.000 0.625 57 G HN 1.252 nan 8.290 nan 0.000 0.527 58 V N 3.912 123.867 119.914 0.068 0.000 2.498 58 V HA 0.452 4.573 4.120 0.002 0.000 0.279 58 V C -1.035 175.142 176.094 0.138 0.000 1.048 58 V CA -1.234 61.112 62.300 0.077 0.000 0.967 58 V CB 1.344 33.186 31.823 0.032 0.000 0.988 58 V HN 0.282 nan 8.190 nan 0.000 0.473 59 P HA 0.031 nan 4.420 nan 0.000 0.266 59 P C 0.873 178.295 177.300 0.203 0.000 1.195 59 P CA 0.098 63.317 63.100 0.198 0.000 0.768 59 P CB 0.729 32.559 31.700 0.216 0.000 0.838 60 S N 3.430 119.186 115.700 0.094 0.000 2.465 60 S HA -0.216 4.255 4.470 0.002 0.000 0.241 60 S C 1.636 176.234 174.600 -0.002 0.000 1.000 60 S CA 0.715 58.946 58.200 0.052 0.000 0.964 60 S CB -0.806 62.406 63.200 0.019 0.000 0.763 60 S HN 0.621 nan 8.310 nan 0.000 0.512 61 R N 0.012 120.467 120.500 -0.075 0.000 2.193 61 R HA 0.056 4.398 4.340 0.002 0.000 0.229 61 R C -0.234 175.848 176.300 -0.362 0.000 1.110 61 R CA 0.576 56.525 56.100 -0.251 0.000 0.988 61 R CB -0.712 29.361 30.300 -0.378 0.000 0.871 61 R HN 0.442 nan 8.270 nan 0.000 0.458 62 F N 1.817 121.733 119.950 -0.057 0.000 2.394 62 F HA 0.309 4.838 4.527 0.002 0.000 0.340 62 F C 0.478 176.226 175.800 -0.086 0.000 1.105 62 F CA -0.270 57.682 58.000 -0.081 0.000 1.124 62 F CB 1.667 40.642 39.000 -0.041 0.000 1.145 62 F HN 0.088 nan 8.300 nan 0.000 0.505 63 S N 1.221 116.949 115.700 0.046 0.000 2.537 63 S HA 0.874 5.345 4.470 0.002 0.000 0.270 63 S C -0.849 173.714 174.600 -0.061 0.000 1.142 63 S CA -0.778 57.416 58.200 -0.009 0.000 0.870 63 S CB 1.572 64.748 63.200 -0.040 0.000 1.112 63 S HN 0.990 nan 8.310 nan 0.000 0.466 64 G N 0.520 109.305 108.800 -0.024 0.000 2.574 64 G HA2 0.822 4.783 3.960 0.002 0.000 0.299 64 G HA3 0.822 4.783 3.960 0.002 0.000 0.299 64 G C -0.719 174.221 174.900 0.065 0.000 1.298 64 G CA -0.406 44.697 45.100 0.006 0.000 0.952 64 G HN 1.708 nan 8.290 nan 0.000 0.477 65 S N -1.296 114.476 115.700 0.120 0.000 2.688 65 S HA 0.951 5.423 4.470 0.002 0.000 0.275 65 S C 0.014 174.687 174.600 0.121 0.000 1.175 65 S CA 0.060 58.313 58.200 0.088 0.000 0.818 65 S CB 1.492 64.700 63.200 0.014 0.000 1.157 65 S HN 2.695 nan 8.310 nan 0.000 0.482 66 G N -0.136 108.654 108.800 -0.016 0.000 2.541 66 G HA2 0.447 4.408 3.960 0.002 0.000 0.686 66 G HA3 0.447 4.408 3.960 0.002 0.000 0.686 66 G C -0.477 174.190 174.900 -0.388 0.000 1.286 66 G CA 0.176 45.125 45.100 -0.251 0.000 0.894 66 G HN 2.437 nan 8.290 nan 0.000 0.575 67 S N -1.331 113.901 115.700 -0.780 0.000 2.615 67 S HA 0.952 5.423 4.470 0.002 0.000 0.268 67 S C 1.219 175.476 174.600 -0.571 0.000 1.146 67 S CA 0.685 58.586 58.200 -0.498 0.000 0.818 67 S CB 1.195 64.301 63.200 -0.155 0.000 1.111 67 S HN 3.145 nan 8.310 nan 0.000 0.465 68 G N 1.481 110.207 108.800 -0.123 0.000 2.675 68 G HA2 -0.337 3.625 3.960 0.002 0.000 0.312 68 G HA3 -0.337 3.625 3.960 0.002 0.000 0.312 68 G C 0.844 175.793 174.900 0.081 0.000 1.186 68 G CA 1.603 46.681 45.100 -0.036 0.000 0.965 68 G HN 2.327 nan 8.290 nan 0.000 0.548 69 T N -1.721 112.812 114.554 -0.035 0.000 3.084 69 T HA 0.582 4.934 4.350 0.002 0.000 0.270 69 T C 0.246 174.974 174.700 0.047 0.000 1.008 69 T CA 1.204 63.369 62.100 0.110 0.000 0.900 69 T CB 1.054 69.967 68.868 0.074 0.000 1.084 69 T HN 0.640 nan 8.240 nan 0.000 0.538 70 E N 0.432 120.441 120.200 -0.319 0.000 2.260 70 E HA 0.628 4.979 4.350 0.002 0.000 0.266 70 E C -1.810 174.478 176.600 -0.521 0.000 0.887 70 E CA -0.700 55.575 56.400 -0.209 0.000 0.777 70 E CB 1.051 30.662 29.700 -0.147 0.000 1.205 70 E HN 0.285 nan 8.360 nan 0.000 0.414 71 F N 1.122 121.155 119.950 0.138 0.000 2.599 71 F HA 0.635 5.163 4.527 0.002 0.000 0.311 71 F C 0.057 176.062 175.800 0.341 0.000 1.076 71 F CA -0.783 57.355 58.000 0.229 0.000 0.937 71 F CB 2.367 41.520 39.000 0.255 0.000 1.282 71 F HN 0.282 nan 8.300 nan 0.000 0.460 72 T N 0.205 115.012 114.554 0.422 0.000 2.900 72 T HA 0.757 5.108 4.350 0.002 0.000 0.295 72 T C -1.681 172.919 174.700 -0.167 0.000 1.044 72 T CA -0.757 61.434 62.100 0.152 0.000 0.995 72 T CB 1.903 70.781 68.868 0.016 0.000 1.072 72 T HN 0.621 nan 8.240 nan 0.000 0.473 73 L N 2.610 123.426 121.223 -0.678 0.000 2.333 73 L HA 0.816 5.157 4.340 0.002 0.000 0.280 73 L C -0.154 176.413 176.870 -0.505 0.000 1.004 73 L CA -0.001 54.276 54.840 -0.938 0.000 0.820 73 L CB 1.898 42.863 42.059 -1.824 0.000 1.247 73 L HN 1.149 nan 8.230 nan 0.000 0.416 74 T N 3.009 117.368 114.554 -0.325 0.000 2.876 74 T HA 0.699 5.050 4.350 0.002 0.000 0.289 74 T C -0.421 174.118 174.700 -0.268 0.000 1.014 74 T CA -0.550 61.392 62.100 -0.263 0.000 0.986 74 T CB 1.117 69.874 68.868 -0.185 0.000 1.021 74 T HN 0.493 nan 8.240 nan 0.000 0.458 75 I N 3.781 124.156 120.570 -0.324 0.000 2.382 75 I HA 0.210 4.381 4.170 0.002 0.000 0.285 75 I C 1.630 177.551 176.117 -0.327 0.000 1.007 75 I CA -0.861 60.166 61.300 -0.455 0.000 1.142 75 I CB 1.927 39.608 38.000 -0.533 0.000 1.289 75 I HN 0.988 nan 8.210 nan 0.000 0.453 76 S N 3.162 118.689 115.700 -0.288 0.000 2.356 76 S HA -0.080 4.392 4.470 0.002 0.000 0.223 76 S C 0.898 175.388 174.600 -0.183 0.000 1.032 76 S CA 0.999 59.081 58.200 -0.197 0.000 1.005 76 S CB -0.192 62.912 63.200 -0.160 0.000 0.867 76 S HN 0.617 nan 8.310 nan 0.000 0.449 77 T N 2.663 117.088 114.554 -0.215 0.000 3.009 77 T HA 0.487 4.838 4.350 0.002 0.000 0.346 77 T C -0.823 173.748 174.700 -0.215 0.000 1.092 77 T CA -0.594 61.402 62.100 -0.173 0.000 1.080 77 T CB 1.213 70.005 68.868 -0.128 0.000 1.037 77 T HN 0.281 nan 8.240 nan 0.000 0.487 78 L N 4.569 125.662 121.223 -0.217 0.000 2.559 78 L HA 0.224 4.565 4.340 0.002 0.000 0.274 78 L C 0.429 177.168 176.870 -0.219 0.000 1.205 78 L CA 0.840 55.517 54.840 -0.272 0.000 0.907 78 L CB 0.091 41.972 42.059 -0.296 0.000 1.153 78 L HN 0.420 nan 8.230 nan 0.000 0.490 79 R N 6.361 126.730 120.500 -0.218 0.000 2.828 79 R HA 0.411 4.752 4.340 0.002 0.000 0.264 79 R C -1.729 174.508 176.300 -0.106 0.000 1.022 79 R CA -1.813 54.223 56.100 -0.106 0.000 1.021 79 R CB 0.723 30.994 30.300 -0.049 0.000 1.163 79 R HN 0.411 nan 8.270 nan 0.000 0.494 80 P HA -0.202 nan 4.420 nan 0.000 0.216 80 P C 0.559 177.984 177.300 0.209 0.000 1.150 80 P CA 1.528 64.761 63.100 0.221 0.000 0.843 80 P CB 0.251 32.064 31.700 0.187 0.000 0.787 81 E N -0.435 119.835 120.200 0.117 0.000 2.511 81 E HA -0.086 4.265 4.350 0.002 0.000 0.196 81 E C 0.618 177.296 176.600 0.131 0.000 1.066 81 E CA 0.585 57.063 56.400 0.130 0.000 0.871 81 E CB -0.796 28.972 29.700 0.112 0.000 0.863 81 E HN 0.291 nan 8.360 nan 0.000 0.520 82 D N 0.329 120.756 120.400 0.044 0.000 2.340 82 D HA 0.032 4.673 4.640 0.002 0.000 0.220 82 D C -0.425 175.912 176.300 0.063 0.000 1.039 82 D CA 0.072 54.135 54.000 0.104 0.000 0.866 82 D CB -0.224 40.562 40.800 -0.023 0.000 0.913 82 D HN 0.091 nan 8.370 nan 0.000 0.523 83 F N 1.480 121.549 119.950 0.198 0.000 2.464 83 F HA 0.442 4.970 4.527 0.002 0.000 0.353 83 F C 0.851 176.744 175.800 0.156 0.000 1.191 83 F CA -0.460 57.648 58.000 0.181 0.000 1.147 83 F CB 0.179 39.252 39.000 0.122 0.000 1.294 83 F HN -0.167 nan 8.300 nan 0.000 0.583 84 A N 1.472 124.477 122.820 0.309 0.000 2.594 84 A HA 0.814 5.135 4.320 0.002 0.000 0.307 84 A C -0.781 176.843 177.584 0.066 0.000 1.203 84 A CA -0.755 51.344 52.037 0.104 0.000 0.644 84 A CB 0.834 19.774 19.000 -0.099 0.000 1.349 84 A HN 0.214 nan 8.150 nan 0.000 0.510 85 T N 0.711 115.201 114.554 -0.106 0.000 2.823 85 T HA 0.646 4.997 4.350 0.002 0.000 0.279 85 T C -1.562 172.944 174.700 -0.323 0.000 0.998 85 T CA 0.249 62.290 62.100 -0.099 0.000 0.994 85 T CB 0.462 69.282 68.868 -0.081 0.000 0.960 85 T HN 0.338 nan 8.240 nan 0.000 0.448 86 Y N 1.413 121.659 120.300 -0.090 0.000 2.429 86 Y HA 0.609 5.160 4.550 0.002 0.000 0.342 86 Y C -0.580 175.288 175.900 -0.054 0.000 1.004 86 Y CA -1.066 57.076 58.100 0.070 0.000 1.075 86 Y CB 1.311 39.874 38.460 0.173 0.000 1.214 86 Y HN 0.582 nan 8.280 nan 0.000 0.455 87 Y N 0.913 121.517 120.300 0.507 0.000 2.499 87 Y HA 0.594 5.145 4.550 0.002 0.000 0.347 87 Y C -0.114 176.020 175.900 0.391 0.000 0.987 87 Y CA -1.363 56.991 58.100 0.424 0.000 1.044 87 Y CB 1.556 40.224 38.460 0.346 0.000 1.245 87 Y HN 0.737 nan 8.280 nan 0.000 0.461 88 c N 0.778 119.489 118.600 0.184 0.000 2.399 88 c HA 0.837 5.408 4.570 0.002 0.000 0.348 88 c C -0.638 173.395 174.090 -0.095 0.000 1.183 88 c CA -0.829 55.251 56.329 -0.417 0.000 2.023 88 c CB 1.286 43.139 42.510 -1.093 0.000 2.361 88 c HN 0.894 nan 8.230 nan 0.000 0.521 89 Q N 1.079 120.714 119.800 -0.274 0.000 2.271 89 Q HA 0.327 4.668 4.340 0.002 0.000 0.268 89 Q C -1.406 174.331 176.000 -0.438 0.000 1.021 89 Q CA -0.136 55.416 55.803 -0.419 0.000 0.802 89 Q CB 1.827 30.273 28.738 -0.486 0.000 1.282 89 Q HN 0.892 nan 8.270 nan 0.000 0.431 90 Q N 4.477 124.033 119.800 -0.407 0.000 2.257 90 Q HA 0.264 4.605 4.340 0.002 0.000 0.255 90 Q C -1.184 174.599 176.000 -0.363 0.000 0.920 90 Q CA -0.108 55.493 55.803 -0.336 0.000 0.927 90 Q CB 1.208 29.835 28.738 -0.185 0.000 1.229 90 Q HN 0.814 nan 8.270 nan 0.000 0.433 91 L N 4.015 124.985 121.223 -0.423 0.000 3.267 91 L HA 0.196 4.537 4.340 0.002 0.000 0.289 91 L C 0.885 177.464 176.870 -0.485 0.000 1.260 91 L CA -0.021 54.374 54.840 -0.741 0.000 1.034 91 L CB 0.024 41.620 42.059 -0.772 0.000 1.413 91 L HN 0.697 nan 8.230 nan 0.000 0.594 92 H N -0.009 118.812 119.070 -0.416 0.000 2.465 92 H HA 0.257 4.814 4.556 0.002 0.000 0.289 92 H C -0.135 174.825 175.328 -0.613 0.000 1.022 92 H CA 0.766 56.505 56.048 -0.514 0.000 1.340 92 H CB 0.345 29.755 29.762 -0.587 0.000 1.437 92 H HN 0.104 nan 8.280 nan 0.000 0.539 93 F N -0.794 119.043 119.950 -0.188 0.000 2.563 93 F HA 0.338 4.867 4.527 0.002 0.000 0.316 93 F C -0.877 174.886 175.800 -0.062 0.000 1.076 93 F CA -1.131 56.767 58.000 -0.169 0.000 0.921 93 F CB 1.416 40.388 39.000 -0.046 0.000 1.209 93 F HN -0.144 nan 8.300 nan 0.000 0.462 94 Y N 2.392 122.840 120.300 0.247 0.000 2.323 94 Y HA 0.380 4.931 4.550 0.002 0.000 0.331 94 Y C -1.767 174.181 175.900 0.080 0.000 1.092 94 Y CA -1.969 56.190 58.100 0.099 0.000 1.150 94 Y CB 0.840 39.299 38.460 -0.002 0.000 1.200 94 Y HN 0.299 nan 8.280 nan 0.000 0.472 95 P HA 0.138 nan 4.420 nan 0.000 0.278 95 P C -1.071 176.354 177.300 0.208 0.000 1.238 95 P CA -0.315 62.897 63.100 0.187 0.000 0.794 95 P CB 0.882 32.641 31.700 0.099 0.000 0.955 96 H N 0.282 119.412 119.070 0.099 0.000 2.790 96 H HA 0.261 4.818 4.556 0.002 0.000 0.358 96 H C 0.474 175.738 175.328 -0.106 0.000 1.103 96 H CA -0.129 55.883 56.048 -0.061 0.000 1.426 96 H CB 0.600 30.295 29.762 -0.111 0.000 1.424 96 H HN 0.471 nan 8.280 nan 0.000 0.599 97 T N 0.550 115.049 114.554 -0.092 0.000 2.906 97 T HA 0.485 4.836 4.350 0.002 0.000 0.295 97 T C -0.752 173.746 174.700 -0.336 0.000 1.061 97 T CA -0.955 61.076 62.100 -0.115 0.000 1.000 97 T CB 1.344 70.212 68.868 -0.001 0.000 1.103 97 T HN 0.224 nan 8.240 nan 0.000 0.486 98 F N 0.229 120.191 119.950 0.021 0.000 2.483 98 F HA 0.702 5.231 4.527 0.002 0.000 0.329 98 F C 1.242 177.087 175.800 0.075 0.000 1.064 98 F CA -0.580 57.439 58.000 0.031 0.000 0.986 98 F CB 1.400 40.387 39.000 -0.021 0.000 1.218 98 F HN 0.961 nan 8.300 nan 0.000 0.484 99 G N -0.075 108.908 108.800 0.305 0.000 2.621 99 G HA2 0.386 4.347 3.960 0.002 0.000 0.271 99 G HA3 0.386 4.347 3.960 0.002 0.000 0.271 99 G C 0.942 176.039 174.900 0.328 0.000 1.236 99 G CA -0.298 44.940 45.100 0.230 0.000 0.958 99 G HN 0.920 nan 8.290 nan 0.000 0.512 100 G N -1.516 107.422 108.800 0.230 0.000 2.744 100 G HA2 0.467 4.428 3.960 0.002 0.000 0.211 100 G HA3 0.467 4.428 3.960 0.002 0.000 0.211 100 G C 0.978 176.002 174.900 0.208 0.000 1.143 100 G CA 0.976 46.209 45.100 0.223 0.000 0.788 100 G HN 1.963 nan 8.290 nan 0.000 0.534 101 G N -1.812 107.048 108.800 0.099 0.000 2.692 101 G HA2 0.129 4.091 3.960 0.002 0.000 0.686 101 G HA3 0.129 4.091 3.960 0.002 0.000 0.686 101 G C -0.586 174.247 174.900 -0.111 0.000 1.243 101 G CA -0.361 44.525 45.100 -0.356 0.000 0.782 101 G HN 0.595 nan 8.290 nan 0.000 0.625 102 T N 1.792 116.294 114.554 -0.087 0.000 2.847 102 T HA 0.530 4.882 4.350 0.002 0.000 0.291 102 T C 0.454 175.215 174.700 0.102 0.000 0.998 102 T CA -0.609 61.530 62.100 0.064 0.000 0.967 102 T CB 1.242 70.198 68.868 0.147 0.000 0.954 102 T HN 0.744 nan 8.240 nan 0.000 0.441 103 R N 3.222 123.774 120.500 0.087 0.000 2.265 103 R HA 0.527 4.868 4.340 0.002 0.000 0.314 103 R C -1.195 175.222 176.300 0.195 0.000 1.053 103 R CA -0.287 55.891 56.100 0.130 0.000 0.931 103 R CB 0.466 30.820 30.300 0.090 0.000 1.024 103 R HN 0.380 nan 8.270 nan 0.000 0.457 104 V N 5.990 126.075 119.914 0.285 0.000 2.350 104 V HA 0.194 4.316 4.120 0.002 0.000 0.285 104 V C -0.484 175.886 176.094 0.460 0.000 1.014 104 V CA -0.621 61.878 62.300 0.331 0.000 0.831 104 V CB 1.266 33.287 31.823 0.330 0.000 1.000 104 V HN 0.934 nan 8.190 nan 0.000 0.433 105 D N 3.813 124.469 120.400 0.428 0.000 2.497 105 D HA 0.463 5.104 4.640 0.002 0.000 0.243 105 D C -0.389 176.031 176.300 0.199 0.000 1.039 105 D CA -0.820 53.399 54.000 0.364 0.000 1.052 105 D CB 1.837 42.855 40.800 0.363 0.000 1.344 105 D HN 0.180 nan 8.370 nan 0.000 0.553 106 V N 0.624 120.386 119.914 -0.253 0.000 2.479 106 V HA 0.164 4.286 4.120 0.002 0.000 0.281 106 V C 1.131 177.162 176.094 -0.107 0.000 1.031 106 V CA -0.361 61.682 62.300 -0.429 0.000 1.038 106 V CB -0.084 31.371 31.823 -0.613 0.000 0.981 106 V HN 0.489 nan 8.190 nan 0.000 0.478 107 R N 5.263 125.757 120.500 -0.009 0.000 2.594 107 R HA 0.573 4.914 4.340 0.002 0.000 0.272 107 R C 0.151 176.299 176.300 -0.254 0.000 1.074 107 R CA -0.303 55.792 56.100 -0.007 0.000 1.105 107 R CB 0.590 30.946 30.300 0.094 0.000 1.008 107 R HN 0.975 nan 8.270 nan 0.000 0.472 108 R N -0.318 119.930 120.500 -0.421 0.000 2.741 108 R HA 0.254 4.595 4.340 0.002 0.000 0.274 108 R C -1.321 174.851 176.300 -0.213 0.000 1.029 108 R CA -0.891 54.980 56.100 -0.381 0.000 0.880 108 R CB 0.374 30.344 30.300 -0.551 0.000 1.264 108 R HN 0.615 nan 8.270 nan 0.000 0.465 109 T N -0.472 114.024 114.554 -0.098 0.000 2.926 109 T HA 0.268 4.619 4.350 0.002 0.000 0.307 109 T C 0.792 175.564 174.700 0.120 0.000 1.059 109 T CA -0.778 61.337 62.100 0.024 0.000 1.122 109 T CB 0.873 69.752 68.868 0.018 0.000 0.972 109 T HN 0.351 nan 8.240 nan 0.000 0.545 110 V N 1.781 121.818 119.914 0.205 0.000 2.928 110 V HA 0.390 4.512 4.120 0.002 0.000 0.307 110 V C 0.744 176.989 176.094 0.252 0.000 1.105 110 V CA 0.441 62.920 62.300 0.299 0.000 1.223 110 V CB 0.103 32.050 31.823 0.208 0.000 0.930 110 V HN 1.295 nan 8.190 nan 0.000 0.499 111 A N 3.983 127.006 122.820 0.338 0.000 2.442 111 A HA 0.780 5.101 4.320 0.002 0.000 0.284 111 A C -0.137 177.588 177.584 0.235 0.000 1.058 111 A CA -0.048 52.132 52.037 0.238 0.000 0.738 111 A CB 1.073 20.192 19.000 0.198 0.000 1.242 111 A HN 1.430 nan 8.150 nan 0.000 0.421 112 A N 4.169 127.077 122.820 0.146 0.000 2.425 112 A HA 0.686 5.008 4.320 0.002 0.000 0.242 112 A C -2.175 175.390 177.584 -0.031 0.000 1.077 112 A CA -0.958 51.101 52.037 0.036 0.000 0.781 112 A CB -0.279 18.750 19.000 0.048 0.000 1.020 112 A HN 0.591 nan 8.150 nan 0.000 0.494 113 P HA 0.250 nan 4.420 nan 0.000 0.282 113 P C -0.677 176.600 177.300 -0.039 0.000 1.249 113 P CA -0.324 62.760 63.100 -0.027 0.000 0.806 113 P CB 1.252 32.836 31.700 -0.193 0.000 0.984 114 S N 0.940 116.658 115.700 0.030 0.000 2.489 114 S HA 0.312 4.783 4.470 0.002 0.000 0.277 114 S C 0.195 174.686 174.600 -0.182 0.000 1.230 114 S CA -0.492 57.653 58.200 -0.092 0.000 1.053 114 S CB 0.317 63.565 63.200 0.080 0.000 0.955 114 S HN 0.206 nan 8.310 nan 0.000 0.488 115 V N 4.761 124.415 119.914 -0.432 0.000 2.459 115 V HA 0.612 4.733 4.120 0.002 0.000 0.295 115 V C -0.871 174.847 176.094 -0.628 0.000 1.029 115 V CA -0.584 61.511 62.300 -0.342 0.000 0.874 115 V CB 0.809 32.491 31.823 -0.235 0.000 0.985 115 V HN 0.753 nan 8.190 nan 0.000 0.438 116 F N 4.126 124.005 119.950 -0.119 0.000 2.576 116 F HA 0.676 5.204 4.527 0.002 0.000 0.313 116 F C -0.272 175.318 175.800 -0.351 0.000 1.078 116 F CA -0.689 57.141 58.000 -0.283 0.000 0.921 116 F CB 1.986 40.738 39.000 -0.413 0.000 1.232 116 F HN 0.321 nan 8.300 nan 0.000 0.459 117 I N 2.510 122.948 120.570 -0.222 0.000 2.509 117 I HA 0.575 4.746 4.170 0.002 0.000 0.293 117 I C -1.802 174.165 176.117 -0.251 0.000 1.020 117 I CA -0.707 60.562 61.300 -0.052 0.000 1.088 117 I CB 1.333 39.457 38.000 0.208 0.000 1.267 117 I HN 0.450 nan 8.210 nan 0.000 0.430 118 F N 8.263 128.331 119.950 0.198 0.000 2.449 118 F HA 0.545 5.073 4.527 0.002 0.000 0.342 118 F C -2.127 173.627 175.800 -0.077 0.000 1.127 118 F CA -2.214 55.799 58.000 0.021 0.000 0.975 118 F CB 1.249 40.269 39.000 0.032 0.000 1.146 118 F HN 0.257 nan 8.300 nan 0.000 0.444 119 P HA 0.177 nan 4.420 nan 0.000 0.274 119 P C -2.639 174.565 177.300 -0.159 0.000 1.246 119 P CA -1.433 61.408 63.100 -0.432 0.000 0.795 119 P CB 0.285 31.387 31.700 -0.997 0.000 1.006 120 P HA 0.029 nan 4.420 nan 0.000 0.274 120 P C 0.049 177.253 177.300 -0.161 0.000 1.231 120 P CA 0.056 63.015 63.100 -0.235 0.000 0.790 120 P CB 0.364 31.787 31.700 -0.462 0.000 0.951 121 S N 0.814 116.442 115.700 -0.121 0.000 2.580 121 S HA 0.098 4.569 4.470 0.002 0.000 0.274 121 S C 0.760 175.319 174.600 -0.069 0.000 1.329 121 S CA -0.367 57.785 58.200 -0.080 0.000 1.036 121 S CB 0.291 63.448 63.200 -0.071 0.000 0.919 121 S HN 0.305 nan 8.310 nan 0.000 0.515 122 D N 1.699 122.077 120.400 -0.037 0.000 2.218 122 D HA -0.053 4.588 4.640 0.002 0.000 0.204 122 D C 1.922 178.206 176.300 -0.027 0.000 0.976 122 D CA 1.043 55.032 54.000 -0.018 0.000 0.853 122 D CB -0.202 40.597 40.800 -0.002 0.000 0.939 122 D HN 0.561 nan 8.370 nan 0.000 0.481 123 R N 0.355 120.834 120.500 -0.035 0.000 2.073 123 R HA -0.098 4.243 4.340 0.002 0.000 0.234 123 R C 2.268 178.542 176.300 -0.043 0.000 1.134 123 R CA 1.139 57.218 56.100 -0.035 0.000 0.952 123 R CB -0.415 29.862 30.300 -0.038 0.000 0.850 123 R HN 0.261 nan 8.270 nan 0.000 0.433 124 Q N 0.507 120.270 119.800 -0.062 0.000 2.079 124 Q HA -0.099 4.242 4.340 0.002 0.000 0.200 124 Q C 1.989 177.948 176.000 -0.069 0.000 0.974 124 Q CA 1.230 56.990 55.803 -0.072 0.000 0.840 124 Q CB -0.018 28.659 28.738 -0.101 0.000 0.898 124 Q HN 0.339 nan 8.270 nan 0.000 0.430 125 L N 0.627 121.806 121.223 -0.073 0.000 2.043 125 L HA -0.242 4.099 4.340 0.002 0.000 0.212 125 L C 2.375 179.234 176.870 -0.018 0.000 1.075 125 L CA 1.500 56.312 54.840 -0.048 0.000 0.752 125 L CB -0.424 41.623 42.059 -0.020 0.000 0.891 125 L HN 0.196 nan 8.230 nan 0.000 0.432 126 K N -0.597 119.793 120.400 -0.016 0.000 2.280 126 K HA -0.106 4.215 4.320 0.002 0.000 0.202 126 K C 2.066 178.659 176.600 -0.011 0.000 1.047 126 K CA 1.134 57.416 56.287 -0.008 0.000 0.942 126 K CB -0.086 32.409 32.500 -0.009 0.000 0.739 126 K HN 0.173 nan 8.250 nan 0.000 0.457 127 S N -0.723 114.965 115.700 -0.020 0.000 2.527 127 S HA 0.054 4.526 4.470 0.002 0.000 0.222 127 S C 1.213 175.803 174.600 -0.017 0.000 0.985 127 S CA 0.750 58.938 58.200 -0.020 0.000 0.921 127 S CB 0.558 63.741 63.200 -0.028 0.000 0.772 127 S HN 0.618 nan 8.310 nan 0.000 0.529 128 G N 0.727 109.518 108.800 -0.015 0.000 2.179 128 G HA2 -0.184 3.777 3.960 0.002 0.000 0.220 128 G HA3 -0.184 3.777 3.960 0.002 0.000 0.220 128 G C 0.118 175.009 174.900 -0.014 0.000 0.990 128 G CA 0.142 45.238 45.100 -0.006 0.000 0.646 128 G HN 0.459 nan 8.290 nan 0.000 0.517 129 T N 0.198 114.729 114.554 -0.038 0.000 2.893 129 T HA 0.775 5.126 4.350 0.002 0.000 0.291 129 T C -0.292 174.337 174.700 -0.119 0.000 1.028 129 T CA 0.360 62.426 62.100 -0.058 0.000 0.995 129 T CB 2.020 70.856 68.868 -0.054 0.000 1.051 129 T HN 1.475 nan 8.240 nan 0.000 0.470 130 A N 1.983 124.706 122.820 -0.162 0.000 2.332 130 A HA 0.720 5.042 4.320 0.002 0.000 0.300 130 A C -0.255 177.160 177.584 -0.282 0.000 1.153 130 A CA -0.670 51.162 52.037 -0.342 0.000 0.764 130 A CB 0.882 19.510 19.000 -0.621 0.000 1.174 130 A HN 0.649 nan 8.150 nan 0.000 0.467 131 S N 1.120 116.670 115.700 -0.250 0.000 2.437 131 S HA 0.574 5.046 4.470 0.002 0.000 0.305 131 S C -0.305 174.195 174.600 -0.168 0.000 1.109 131 S CA -0.489 57.604 58.200 -0.179 0.000 1.099 131 S CB 1.394 64.527 63.200 -0.111 0.000 1.004 131 S HN 0.601 nan 8.310 nan 0.000 0.475 132 V N 4.104 123.917 119.914 -0.168 0.000 2.384 132 V HA 0.542 4.664 4.120 0.002 0.000 0.287 132 V C -0.049 176.129 176.094 0.139 0.000 1.020 132 V CA -0.821 61.469 62.300 -0.017 0.000 0.850 132 V CB 1.297 33.067 31.823 -0.087 0.000 0.987 132 V HN 0.739 nan 8.190 nan 0.000 0.436 133 V N 1.881 122.039 119.914 0.407 0.000 2.581 133 V HA 0.734 4.855 4.120 0.002 0.000 0.303 133 V C -0.326 176.199 176.094 0.719 0.000 1.041 133 V CA -0.626 62.001 62.300 0.543 0.000 0.907 133 V CB 1.466 33.501 31.823 0.353 0.000 0.994 133 V HN 0.928 nan 8.190 nan 0.000 0.442 134 c N 6.422 125.396 118.600 0.625 0.000 2.340 134 c HA 0.807 5.378 4.570 0.002 0.000 0.323 134 c C -0.528 173.734 174.090 0.287 0.000 1.260 134 c CA -0.488 56.024 56.329 0.305 0.000 1.464 134 c CB 0.376 42.811 42.510 -0.125 0.000 2.156 134 c HN 1.093 nan 8.230 nan 0.000 0.476 135 L N 6.799 128.213 121.223 0.317 0.000 2.322 135 L HA 0.788 5.130 4.340 0.002 0.000 0.281 135 L C -1.324 175.719 176.870 0.288 0.000 1.014 135 L CA -0.106 54.940 54.840 0.343 0.000 0.815 135 L CB 1.320 43.660 42.059 0.469 0.000 1.247 135 L HN 0.553 nan 8.230 nan 0.000 0.421 136 L N 5.830 127.207 121.223 0.258 0.000 2.295 136 L HA 0.501 4.842 4.340 0.002 0.000 0.281 136 L C -0.133 176.983 176.870 0.411 0.000 1.018 136 L CA 0.055 55.031 54.840 0.228 0.000 0.841 136 L CB 0.927 43.020 42.059 0.056 0.000 1.218 136 L HN 0.681 nan 8.230 nan 0.000 0.424 137 N N 3.196 122.117 118.700 0.369 0.000 2.430 137 N HA 0.170 4.911 4.740 0.002 0.000 0.292 137 N C -0.610 175.057 175.510 0.261 0.000 1.051 137 N CA -0.397 52.842 53.050 0.315 0.000 0.917 137 N CB 0.973 39.661 38.487 0.336 0.000 1.164 137 N HN 0.497 nan 8.380 nan 0.000 0.484 138 N N 2.146 120.923 118.700 0.128 0.000 2.629 138 N HA -0.230 4.511 4.740 0.002 0.000 0.278 138 N C -1.109 174.472 175.510 0.119 0.000 1.102 138 N CA 1.030 54.105 53.050 0.042 0.000 0.759 138 N CB -1.381 37.137 38.487 0.051 0.000 0.911 138 N HN 0.449 nan 8.380 nan 0.000 0.553 139 F N -1.001 119.000 119.950 0.086 0.000 2.618 139 F HA 0.862 5.390 4.527 0.002 0.000 0.332 139 F C -0.462 175.514 175.800 0.292 0.000 1.061 139 F CA -1.412 56.616 58.000 0.048 0.000 0.974 139 F CB 1.429 40.283 39.000 -0.244 0.000 1.310 139 F HN 0.080 nan 8.300 nan 0.000 0.491 140 Y N 1.315 121.903 120.300 0.480 0.000 2.465 140 Y HA 0.412 4.963 4.550 0.002 0.000 0.323 140 Y C -2.967 173.248 175.900 0.524 0.000 1.191 140 Y CA -1.925 56.459 58.100 0.473 0.000 1.082 140 Y CB 2.180 40.783 38.460 0.239 0.000 1.334 140 Y HN 0.561 nan 8.280 nan 0.000 0.449 141 P HA 0.136 nan 4.420 nan 0.000 0.275 141 P C 0.120 177.427 177.300 0.012 0.000 1.270 141 P CA 0.018 62.694 63.100 -0.706 0.000 0.791 141 P CB 1.074 32.433 31.700 -0.568 0.000 1.089 142 R N 0.078 120.428 120.500 -0.249 0.000 2.096 142 R HA -0.100 4.241 4.340 0.002 0.000 0.235 142 R C 0.578 176.925 176.300 0.078 0.000 1.127 142 R CA 1.079 56.995 56.100 -0.306 0.000 0.968 142 R CB -0.243 29.484 30.300 -0.955 0.000 0.861 142 R HN 0.506 nan 8.270 nan 0.000 0.440 143 E N 0.997 121.184 120.200 -0.022 0.000 2.351 143 E HA 0.248 4.599 4.350 0.002 0.000 0.266 143 E C -0.887 175.727 176.600 0.023 0.000 1.031 143 E CA 0.299 56.688 56.400 -0.017 0.000 0.911 143 E CB 1.137 30.792 29.700 -0.074 0.000 0.986 143 E HN 0.347 nan 8.360 nan 0.000 0.446 144 A N 3.289 126.099 122.820 -0.016 0.000 2.549 144 A HA 0.560 4.882 4.320 0.002 0.000 0.297 144 A C -0.889 176.637 177.584 -0.097 0.000 1.061 144 A CA -0.943 51.033 52.037 -0.101 0.000 0.690 144 A CB 1.739 20.465 19.000 -0.455 0.000 1.287 144 A HN 0.502 nan 8.150 nan 0.000 0.402 145 K N 1.395 121.733 120.400 -0.102 0.000 2.292 145 K HA 0.694 5.016 4.320 0.002 0.000 0.257 145 K C -1.710 174.824 176.600 -0.111 0.000 0.940 145 K CA -0.438 55.800 56.287 -0.080 0.000 0.811 145 K CB 1.832 34.295 32.500 -0.061 0.000 1.120 145 K HN 0.471 nan 8.250 nan 0.000 0.428 146 V N 3.859 123.713 119.914 -0.100 0.000 2.487 146 V HA 0.283 4.404 4.120 0.002 0.000 0.298 146 V C -0.825 175.184 176.094 -0.143 0.000 1.028 146 V CA -0.734 61.467 62.300 -0.165 0.000 0.860 146 V CB 1.458 33.174 31.823 -0.178 0.000 0.991 146 V HN 0.795 nan 8.190 nan 0.000 0.427 147 Q N 3.638 123.324 119.800 -0.190 0.000 2.340 147 Q HA 0.499 4.841 4.340 0.002 0.000 0.268 147 Q C -1.770 174.140 176.000 -0.151 0.000 1.031 147 Q CA -0.283 55.462 55.803 -0.096 0.000 0.804 147 Q CB 1.622 30.327 28.738 -0.056 0.000 1.286 147 Q HN 0.643 nan 8.270 nan 0.000 0.448 148 W N 3.273 124.576 121.300 0.006 0.000 2.496 148 W HA 0.576 5.237 4.660 0.002 0.000 0.327 148 W C -0.307 176.193 176.519 -0.031 0.000 1.086 148 W CA -0.510 56.842 57.345 0.010 0.000 1.222 148 W CB 1.587 31.071 29.460 0.041 0.000 1.304 148 W HN 0.397 nan 8.180 nan 0.000 0.547 149 K N 2.150 122.686 120.400 0.227 0.000 2.468 149 K HA 0.610 4.931 4.320 0.002 0.000 0.252 149 K C -1.527 175.036 176.600 -0.062 0.000 0.932 149 K CA -1.029 55.284 56.287 0.043 0.000 0.794 149 K CB 2.558 35.048 32.500 -0.018 0.000 1.241 149 K HN 0.120 nan 8.250 nan 0.000 0.428 150 V N 2.979 122.763 119.914 -0.216 0.000 2.380 150 V HA 0.139 4.261 4.120 0.002 0.000 0.286 150 V C -0.502 175.340 176.094 -0.421 0.000 1.015 150 V CA -0.719 61.277 62.300 -0.506 0.000 0.834 150 V CB 1.153 32.600 31.823 -0.627 0.000 1.009 150 V HN 0.889 nan 8.190 nan 0.000 0.428 151 D N 4.700 124.890 120.400 -0.350 0.000 2.689 151 D HA -0.195 4.446 4.640 0.002 0.000 0.237 151 D C 0.987 177.198 176.300 -0.148 0.000 1.148 151 D CA 1.150 55.026 54.000 -0.208 0.000 0.656 151 D CB -0.663 40.043 40.800 -0.157 0.000 1.050 151 D HN 0.879 nan 8.370 nan 0.000 0.426 152 N N -3.235 115.386 118.700 -0.132 0.000 2.936 152 N HA -0.229 4.512 4.740 0.002 0.000 0.236 152 N C 0.275 175.735 175.510 -0.082 0.000 0.930 152 N CA 1.454 54.451 53.050 -0.089 0.000 0.966 152 N CB -1.271 37.176 38.487 -0.067 0.000 1.090 152 N HN 0.591 nan 8.380 nan 0.000 0.592 153 A N 1.204 123.956 122.820 -0.114 0.000 2.320 153 A HA 0.573 4.894 4.320 0.002 0.000 0.287 153 A C 0.664 178.207 177.584 -0.067 0.000 1.181 153 A CA -0.397 51.583 52.037 -0.095 0.000 0.831 153 A CB 0.346 19.265 19.000 -0.136 0.000 1.102 153 A HN 0.240 nan 8.150 nan 0.000 0.513 154 L N 2.995 124.199 121.223 -0.032 0.000 2.360 154 L HA 0.189 4.530 4.340 0.002 0.000 0.276 154 L C 0.281 177.160 176.870 0.015 0.000 1.121 154 L CA -0.470 54.373 54.840 0.004 0.000 0.845 154 L CB 0.284 42.346 42.059 0.006 0.000 1.143 154 L HN 0.629 nan 8.230 nan 0.000 0.452 155 Q N 2.264 122.101 119.800 0.062 0.000 2.230 155 Q HA 0.502 4.843 4.340 0.002 0.000 0.248 155 Q C -0.518 175.528 176.000 0.076 0.000 0.915 155 Q CA -0.186 55.653 55.803 0.060 0.000 0.900 155 Q CB 2.145 30.937 28.738 0.090 0.000 1.229 155 Q HN 0.645 nan 8.270 nan 0.000 0.439 156 S N -0.967 114.762 115.700 0.047 0.000 2.536 156 S HA 0.557 5.029 4.470 0.002 0.000 0.271 156 S C 0.292 174.914 174.600 0.036 0.000 1.134 156 S CA 0.355 58.584 58.200 0.050 0.000 0.897 156 S CB 1.131 64.353 63.200 0.036 0.000 1.094 156 S HN 0.872 nan 8.310 nan 0.000 0.473 157 G N 3.466 112.291 108.800 0.041 0.000 2.189 157 G HA2 -0.278 3.683 3.960 0.002 0.000 0.267 157 G HA3 -0.278 3.683 3.960 0.002 0.000 0.267 157 G C 0.088 175.000 174.900 0.019 0.000 0.975 157 G CA 0.738 45.856 45.100 0.029 0.000 0.644 157 G HN 1.134 nan 8.290 nan 0.000 0.537 158 N N -0.955 117.751 118.700 0.011 0.000 2.416 158 N HA 0.429 5.171 4.740 0.002 0.000 0.267 158 N C 0.050 175.528 175.510 -0.053 0.000 1.294 158 N CA 0.189 53.227 53.050 -0.020 0.000 0.891 158 N CB 0.901 39.370 38.487 -0.030 0.000 1.238 158 N HN 0.678 nan 8.380 nan 0.000 0.508 159 S N -0.432 115.267 115.700 -0.002 0.000 2.556 159 S HA 0.433 4.904 4.470 0.002 0.000 0.271 159 S C -1.383 173.267 174.600 0.083 0.000 1.135 159 S CA -0.686 57.524 58.200 0.017 0.000 0.858 159 S CB 2.701 65.944 63.200 0.073 0.000 1.114 159 S HN 0.210 nan 8.310 nan 0.000 0.468 160 Q N 0.376 120.239 119.800 0.104 0.000 2.421 160 Q HA 0.578 4.919 4.340 0.002 0.000 0.280 160 Q C -1.456 174.631 176.000 0.144 0.000 1.085 160 Q CA -0.741 55.125 55.803 0.105 0.000 0.807 160 Q CB 2.705 31.483 28.738 0.067 0.000 1.405 160 Q HN 0.887 nan 8.270 nan 0.000 0.419 161 E N -0.314 119.964 120.200 0.130 0.000 2.408 161 E HA 0.752 5.103 4.350 0.002 0.000 0.275 161 E C -1.402 175.267 176.600 0.114 0.000 0.935 161 E CA -0.845 55.641 56.400 0.143 0.000 0.775 161 E CB 2.088 31.880 29.700 0.153 0.000 1.277 161 E HN 0.512 nan 8.360 nan 0.000 0.455 162 S N 0.348 116.120 115.700 0.121 0.000 2.564 162 S HA 0.688 5.159 4.470 0.002 0.000 0.274 162 S C -0.959 173.718 174.600 0.128 0.000 1.124 162 S CA -0.744 57.520 58.200 0.106 0.000 0.869 162 S CB 1.650 64.902 63.200 0.086 0.000 1.105 162 S HN 0.407 nan 8.310 nan 0.000 0.472 163 V N 2.043 122.030 119.914 0.122 0.000 2.769 163 V HA 0.696 4.817 4.120 0.002 0.000 0.312 163 V C 0.707 176.881 176.094 0.134 0.000 1.061 163 V CA -0.526 61.863 62.300 0.148 0.000 0.931 163 V CB 2.029 33.934 31.823 0.136 0.000 1.010 163 V HN 1.186 nan 8.190 nan 0.000 0.433 164 T N 0.334 114.972 114.554 0.139 0.000 2.816 164 T HA 0.426 4.778 4.350 0.002 0.000 0.282 164 T C -0.055 174.746 174.700 0.167 0.000 0.993 164 T CA -0.705 61.460 62.100 0.108 0.000 0.994 164 T CB 0.902 69.801 68.868 0.052 0.000 1.025 164 T HN 0.577 nan 8.240 nan 0.000 0.529 165 E N 0.627 120.887 120.200 0.100 0.000 2.374 165 E HA 0.087 4.438 4.350 0.002 0.000 0.260 165 E C 0.151 176.730 176.600 -0.035 0.000 1.101 165 E CA -0.330 56.136 56.400 0.110 0.000 0.907 165 E CB 0.541 30.274 29.700 0.055 0.000 1.014 165 E HN 0.707 nan 8.360 nan 0.000 0.427 166 Q N 1.443 121.146 119.800 -0.161 0.000 2.263 166 Q HA -0.084 4.257 4.340 0.002 0.000 0.289 166 Q C -0.588 175.202 176.000 -0.349 0.000 1.061 166 Q CA 0.198 55.614 55.803 -0.645 0.000 0.927 166 Q CB 0.356 28.764 28.738 -0.551 0.000 1.154 166 Q HN 0.328 nan 8.270 nan 0.000 0.378 167 D N 1.375 121.561 120.400 -0.356 0.000 2.458 167 D HA -0.067 4.574 4.640 0.002 0.000 0.243 167 D C 0.976 177.163 176.300 -0.189 0.000 1.146 167 D CA 0.664 54.537 54.000 -0.212 0.000 0.877 167 D CB 0.862 41.550 40.800 -0.186 0.000 1.176 167 D HN 0.596 nan 8.370 nan 0.000 0.461 168 S N 3.270 118.891 115.700 -0.131 0.000 2.419 168 S HA -0.262 4.209 4.470 0.002 0.000 0.233 168 S C 1.408 175.940 174.600 -0.114 0.000 1.016 168 S CA 1.352 59.484 58.200 -0.113 0.000 0.974 168 S CB -0.264 62.894 63.200 -0.071 0.000 0.786 168 S HN 0.731 nan 8.310 nan 0.000 0.492 169 K N -0.436 119.899 120.400 -0.108 0.000 2.450 169 K HA 0.353 4.675 4.320 0.002 0.000 0.206 169 K C 0.302 176.836 176.600 -0.111 0.000 1.148 169 K CA 0.355 56.583 56.287 -0.098 0.000 1.014 169 K CB 0.300 32.758 32.500 -0.068 0.000 0.966 169 K HN 0.109 nan 8.250 nan 0.000 0.566 170 D N 0.971 121.293 120.400 -0.131 0.000 2.262 170 D HA 0.069 4.710 4.640 0.002 0.000 0.212 170 D C -0.051 176.133 176.300 -0.193 0.000 0.964 170 D CA 1.044 54.963 54.000 -0.135 0.000 0.875 170 D CB 0.493 41.218 40.800 -0.124 0.000 0.996 170 D HN 0.109 nan 8.370 nan 0.000 0.497 171 S N -1.027 114.527 115.700 -0.244 0.000 3.361 171 S HA -0.161 4.310 4.470 0.002 0.000 0.288 171 S C 0.454 174.854 174.600 -0.332 0.000 1.269 171 S CA 0.924 58.930 58.200 -0.322 0.000 0.976 171 S CB -2.247 60.741 63.200 -0.355 0.000 1.162 171 S HN 0.559 nan 8.310 nan 0.000 0.643 172 T N -1.316 113.057 114.554 -0.301 0.000 2.948 172 T HA 0.806 5.158 4.350 0.002 0.000 0.285 172 T C -0.387 173.999 174.700 -0.524 0.000 1.019 172 T CA -0.637 61.324 62.100 -0.232 0.000 1.013 172 T CB 1.342 70.144 68.868 -0.109 0.000 1.117 172 T HN 0.163 nan 8.240 nan 0.000 0.533 173 Y N -0.812 119.238 120.300 -0.417 0.000 2.630 173 Y HA 0.704 5.255 4.550 0.002 0.000 0.337 173 Y C 0.383 175.792 175.900 -0.819 0.000 1.051 173 Y CA -0.933 56.808 58.100 -0.599 0.000 1.121 173 Y CB 2.580 40.596 38.460 -0.740 0.000 1.299 173 Y HN 0.778 nan 8.280 nan 0.000 0.498 174 S N 1.354 116.905 115.700 -0.247 0.000 2.540 174 S HA 0.662 5.133 4.470 0.002 0.000 0.275 174 S C -1.835 172.905 174.600 0.234 0.000 1.123 174 S CA -0.723 57.496 58.200 0.031 0.000 0.907 174 S CB 1.797 65.039 63.200 0.070 0.000 1.081 174 S HN 0.565 nan 8.310 nan 0.000 0.476 175 L N 1.880 123.360 121.223 0.429 0.000 2.401 175 L HA 0.841 5.182 4.340 0.002 0.000 0.266 175 L C -0.860 176.161 176.870 0.253 0.000 0.991 175 L CA -0.152 54.892 54.840 0.339 0.000 0.818 175 L CB 2.062 44.364 42.059 0.403 0.000 1.321 175 L HN 0.659 nan 8.230 nan 0.000 0.413 176 S N 2.409 118.232 115.700 0.206 0.000 2.561 176 S HA 0.643 5.114 4.470 0.002 0.000 0.303 176 S C -1.117 173.611 174.600 0.213 0.000 1.110 176 S CA -0.403 57.921 58.200 0.206 0.000 1.034 176 S CB 1.515 64.814 63.200 0.166 0.000 1.010 176 S HN 0.689 nan 8.310 nan 0.000 0.482 177 S N 3.426 119.291 115.700 0.275 0.000 2.502 177 S HA 0.691 5.163 4.470 0.002 0.000 0.304 177 S C -0.911 173.988 174.600 0.498 0.000 1.097 177 S CA -0.372 58.043 58.200 0.359 0.000 1.045 177 S CB 1.310 64.734 63.200 0.374 0.000 1.019 177 S HN 0.698 nan 8.310 nan 0.000 0.481 178 T N 5.150 119.903 114.554 0.332 0.000 2.786 178 T HA 0.457 4.808 4.350 0.002 0.000 0.283 178 T C -0.801 173.860 174.700 -0.064 0.000 0.992 178 T CA -0.401 61.800 62.100 0.170 0.000 0.954 178 T CB 0.992 69.907 68.868 0.079 0.000 0.934 178 T HN 0.588 nan 8.240 nan 0.000 0.440 179 L N 3.973 124.914 121.223 -0.471 0.000 2.275 179 L HA 0.628 4.969 4.340 0.002 0.000 0.288 179 L C -0.267 176.378 176.870 -0.374 0.000 1.046 179 L CA 0.271 54.662 54.840 -0.748 0.000 0.805 179 L CB 1.125 42.214 42.059 -1.617 0.000 1.193 179 L HN 0.548 nan 8.230 nan 0.000 0.426 180 T N 6.545 120.966 114.554 -0.221 0.000 2.807 180 T HA 0.716 5.067 4.350 0.002 0.000 0.279 180 T C -0.434 174.221 174.700 -0.076 0.000 0.993 180 T CA -0.333 61.689 62.100 -0.130 0.000 0.970 180 T CB 0.921 69.741 68.868 -0.080 0.000 0.950 180 T HN 0.505 nan 8.240 nan 0.000 0.441 181 L N 1.486 122.682 121.223 -0.045 0.000 2.403 181 L HA 0.641 4.982 4.340 0.002 0.000 0.253 181 L C 0.297 177.183 176.870 0.027 0.000 1.045 181 L CA -1.287 53.572 54.840 0.032 0.000 0.845 181 L CB 2.245 44.388 42.059 0.140 0.000 1.447 181 L HN 0.674 nan 8.230 nan 0.000 0.411 182 S N -0.945 114.793 115.700 0.063 0.000 2.617 182 S HA 0.219 4.690 4.470 0.002 0.000 0.269 182 S C 0.675 175.330 174.600 0.090 0.000 1.292 182 S CA -0.563 57.667 58.200 0.050 0.000 1.010 182 S CB 1.769 64.999 63.200 0.049 0.000 0.944 182 S HN 0.746 nan 8.310 nan 0.000 0.536 183 K N 1.125 121.565 120.400 0.066 0.000 2.032 183 K HA -0.163 4.158 4.320 0.002 0.000 0.209 183 K C 2.230 178.916 176.600 0.143 0.000 1.048 183 K CA 1.448 57.803 56.287 0.112 0.000 0.927 183 K CB -0.980 31.558 32.500 0.063 0.000 0.712 183 K HN 0.775 nan 8.250 nan 0.000 0.441 184 A N 1.683 124.553 122.820 0.083 0.000 1.884 184 A HA -0.257 4.064 4.320 0.002 0.000 0.219 184 A C 1.821 179.437 177.584 0.054 0.000 1.197 184 A CA 2.323 54.393 52.037 0.055 0.000 0.637 184 A CB -0.853 18.168 19.000 0.034 0.000 0.827 184 A HN 0.471 nan 8.150 nan 0.000 0.450 185 D N -2.166 118.290 120.400 0.094 0.000 2.117 185 D HA -0.117 4.525 4.640 0.002 0.000 0.198 185 D C 1.713 178.128 176.300 0.191 0.000 0.982 185 D CA 1.410 55.480 54.000 0.116 0.000 0.828 185 D CB -0.487 40.422 40.800 0.182 0.000 0.967 185 D HN 0.561 nan 8.370 nan 0.000 0.464 186 Y N 2.073 122.452 120.300 0.133 0.000 2.151 186 Y HA -0.210 4.341 4.550 0.002 0.000 0.284 186 Y C 1.787 177.786 175.900 0.165 0.000 1.166 186 Y CA 1.494 59.710 58.100 0.194 0.000 1.163 186 Y CB 0.025 38.509 38.460 0.040 0.000 0.974 186 Y HN -0.107 nan 8.280 nan 0.000 0.511 187 E N 0.292 120.507 120.200 0.024 0.000 2.478 187 E HA -0.103 4.248 4.350 0.002 0.000 0.198 187 E C 1.370 177.878 176.600 -0.154 0.000 1.046 187 E CA 0.794 57.141 56.400 -0.088 0.000 0.870 187 E CB -0.146 29.557 29.700 0.004 0.000 0.818 187 E HN 0.579 nan 8.360 nan 0.000 0.527 188 K N 0.280 120.518 120.400 -0.270 0.000 2.404 188 K HA 0.065 4.386 4.320 0.002 0.000 0.194 188 K C 0.199 176.390 176.600 -0.682 0.000 1.023 188 K CA 0.247 56.258 56.287 -0.460 0.000 1.094 188 K CB 0.402 32.574 32.500 -0.547 0.000 0.841 188 K HN 0.114 nan 8.250 nan 0.000 0.523 189 H N -0.677 118.368 119.070 -0.042 0.000 2.946 189 H HA 0.276 4.833 4.556 0.002 0.000 0.365 189 H C 0.251 175.533 175.328 -0.078 0.000 1.197 189 H CA -0.691 55.296 56.048 -0.101 0.000 1.131 189 H CB 1.772 31.405 29.762 -0.215 0.000 1.849 189 H HN -0.182 nan 8.280 nan 0.000 0.555 190 K N 0.330 120.732 120.400 0.004 0.000 2.266 190 K HA 0.227 4.548 4.320 0.002 0.000 0.209 190 K C 0.260 176.840 176.600 -0.033 0.000 1.065 190 K CA 0.193 56.484 56.287 0.006 0.000 0.946 190 K CB 0.515 33.010 32.500 -0.009 0.000 1.069 190 K HN 0.048 nan 8.250 nan 0.000 0.472 191 V N 3.062 122.872 119.914 -0.173 0.000 2.432 191 V HA 0.137 4.259 4.120 0.002 0.000 0.271 191 V C -1.031 174.767 176.094 -0.492 0.000 1.046 191 V CA -0.348 61.813 62.300 -0.232 0.000 0.945 191 V CB -0.013 31.716 31.823 -0.156 0.000 0.992 191 V HN 0.126 nan 8.190 nan 0.000 0.471 192 Y N 3.310 123.335 120.300 -0.458 0.000 2.328 192 Y HA 0.535 5.086 4.550 0.002 0.000 0.333 192 Y C 0.396 176.181 175.900 -0.190 0.000 0.958 192 Y CA -0.711 57.180 58.100 -0.349 0.000 1.167 192 Y CB 1.411 39.499 38.460 -0.620 0.000 1.151 192 Y HN 0.669 nan 8.280 nan 0.000 0.470 193 E N 1.834 122.074 120.200 0.067 0.000 2.212 193 E HA 0.555 4.906 4.350 0.002 0.000 0.268 193 E C -1.355 175.263 176.600 0.031 0.000 0.902 193 E CA -0.966 55.460 56.400 0.042 0.000 0.779 193 E CB 2.234 31.915 29.700 -0.032 0.000 1.172 193 E HN 0.506 nan 8.360 nan 0.000 0.409 194 c N 2.889 121.399 118.600 -0.151 0.000 2.321 194 c HA 0.333 4.904 4.570 0.002 0.000 0.323 194 c C -0.394 173.510 174.090 -0.311 0.000 1.191 194 c CA -0.380 55.658 56.329 -0.485 0.000 1.455 194 c CB -0.496 41.630 42.510 -0.641 0.000 2.083 194 c HN 0.862 nan 8.230 nan 0.000 0.442 195 E N 4.124 124.160 120.200 -0.273 0.000 2.197 195 E HA 0.618 4.969 4.350 0.002 0.000 0.281 195 E C -1.164 175.318 176.600 -0.197 0.000 0.995 195 E CA -0.331 55.958 56.400 -0.185 0.000 0.808 195 E CB 1.337 30.963 29.700 -0.124 0.000 1.093 195 E HN 0.626 nan 8.360 nan 0.000 0.394 196 V N 3.857 123.670 119.914 -0.168 0.000 2.495 196 V HA 0.367 4.489 4.120 0.002 0.000 0.298 196 V C -0.335 175.690 176.094 -0.114 0.000 1.031 196 V CA -0.643 61.559 62.300 -0.163 0.000 0.871 196 V CB 2.083 33.794 31.823 -0.188 0.000 0.988 196 V HN 0.744 nan 8.190 nan 0.000 0.432 197 T N 4.626 119.121 114.554 -0.098 0.000 2.824 197 T HA 0.589 4.940 4.350 0.002 0.000 0.282 197 T C -0.962 173.726 174.700 -0.020 0.000 0.993 197 T CA -0.357 61.707 62.100 -0.059 0.000 0.967 197 T CB 0.669 69.499 68.868 -0.063 0.000 0.960 197 T HN 0.802 nan 8.240 nan 0.000 0.441 198 H N 1.724 120.717 119.070 -0.128 0.000 3.079 198 H HA 0.198 4.755 4.556 0.002 0.000 0.356 198 H C 0.530 175.815 175.328 -0.072 0.000 1.221 198 H CA -0.438 55.531 56.048 -0.132 0.000 1.185 198 H CB 2.005 31.652 29.762 -0.193 0.000 1.882 198 H HN 0.684 nan 8.280 nan 0.000 0.543 199 Q N 2.479 121.898 119.800 -0.635 0.000 2.152 199 Q HA -0.098 4.243 4.340 0.002 0.000 0.206 199 Q C 1.428 177.360 176.000 -0.112 0.000 0.985 199 Q CA 2.131 57.731 55.803 -0.338 0.000 0.863 199 Q CB -0.326 28.196 28.738 -0.360 0.000 0.904 199 Q HN 0.822 nan 8.270 nan 0.000 0.422 200 G N 0.125 108.969 108.800 0.073 0.000 2.776 200 G HA2 0.069 4.030 3.960 0.002 0.000 0.209 200 G HA3 0.069 4.030 3.960 0.002 0.000 0.209 200 G C 0.169 175.164 174.900 0.159 0.000 1.145 200 G CA -0.062 45.181 45.100 0.238 0.000 0.791 200 G HN 0.192 nan 8.290 nan 0.000 0.530 201 L N 0.648 121.942 121.223 0.118 0.000 2.305 201 L HA 0.270 4.611 4.340 0.002 0.000 0.284 201 L C 1.337 178.215 176.870 0.013 0.000 1.013 201 L CA -0.677 54.193 54.840 0.049 0.000 0.819 201 L CB 1.931 44.008 42.059 0.030 0.000 1.227 201 L HN -0.012 nan 8.230 nan 0.000 0.417 202 S N 1.249 116.953 115.700 0.006 0.000 2.369 202 S HA -0.140 4.331 4.470 0.002 0.000 0.225 202 S C 0.810 175.402 174.600 -0.013 0.000 1.043 202 S CA 1.784 59.981 58.200 -0.004 0.000 1.074 202 S CB -0.058 63.139 63.200 -0.005 0.000 0.962 202 S HN 0.829 nan 8.310 nan 0.000 0.433 203 S N 0.485 116.175 115.700 -0.017 0.000 2.634 203 S HA 0.645 5.117 4.470 0.002 0.000 0.296 203 S C -3.352 171.229 174.600 -0.032 0.000 1.104 203 S CA -1.901 56.284 58.200 -0.025 0.000 0.920 203 S CB 1.278 64.463 63.200 -0.025 0.000 1.111 203 S HN -0.092 nan 8.310 nan 0.000 0.493 204 P HA 0.166 nan 4.420 nan 0.000 0.265 204 P C -0.828 176.436 177.300 -0.060 0.000 1.193 204 P CA -0.232 62.837 63.100 -0.053 0.000 0.765 204 P CB 0.449 32.116 31.700 -0.056 0.000 0.823 205 V N 4.355 124.223 119.914 -0.076 0.000 2.427 205 V HA 0.390 4.511 4.120 0.002 0.000 0.286 205 V C -0.381 175.652 176.094 -0.103 0.000 1.034 205 V CA 0.128 62.377 62.300 -0.086 0.000 0.893 205 V CB 1.274 33.038 31.823 -0.099 0.000 0.982 205 V HN 0.506 nan 8.190 nan 0.000 0.452 206 T N 7.362 121.862 114.554 -0.091 0.000 2.829 206 T HA 0.558 4.909 4.350 0.002 0.000 0.280 206 T C -0.750 173.900 174.700 -0.084 0.000 0.999 206 T CA -0.687 61.357 62.100 -0.093 0.000 0.983 206 T CB 1.240 70.065 68.868 -0.072 0.000 0.968 206 T HN 0.571 nan 8.240 nan 0.000 0.446 207 K N 2.442 122.790 120.400 -0.087 0.000 2.345 207 K HA 0.727 5.048 4.320 0.002 0.000 0.255 207 K C -0.498 176.113 176.600 0.020 0.000 0.934 207 K CA -0.615 55.642 56.287 -0.049 0.000 0.801 207 K CB 2.056 34.504 32.500 -0.086 0.000 1.137 207 K HN 0.858 nan 8.250 nan 0.000 0.424 208 S N 1.250 116.998 115.700 0.079 0.000 2.671 208 S HA 0.853 5.324 4.470 0.002 0.000 0.277 208 S C -0.932 173.827 174.600 0.264 0.000 1.165 208 S CA -0.919 57.358 58.200 0.128 0.000 0.822 208 S CB 1.416 64.628 63.200 0.020 0.000 1.150 208 S HN 0.482 nan 8.310 nan 0.000 0.479 209 F N -1.269 118.769 119.950 0.147 0.000 2.693 209 F HA 0.677 5.205 4.527 0.002 0.000 0.309 209 F C -1.633 174.274 175.800 0.179 0.000 1.129 209 F CA -1.049 57.036 58.000 0.141 0.000 0.948 209 F CB 1.061 40.149 39.000 0.147 0.000 1.315 209 F HN 0.492 nan 8.300 nan 0.000 0.447 210 N N 2.523 121.400 118.700 0.295 0.000 2.437 210 N HA 0.240 4.982 4.740 0.002 0.000 0.259 210 N C -0.672 175.033 175.510 0.325 0.000 0.983 210 N CA -0.587 52.572 53.050 0.181 0.000 0.937 210 N CB 1.946 40.504 38.487 0.119 0.000 1.122 210 N HN 0.752 nan 8.380 nan 0.000 0.499 211 R N 0.969 121.644 120.500 0.292 0.000 2.638 211 R HA 0.047 4.388 4.340 0.002 0.000 0.268 211 R C 1.155 177.551 176.300 0.160 0.000 1.006 211 R CA 1.489 57.754 56.100 0.275 0.000 1.088 211 R CB 0.052 30.337 30.300 -0.026 0.000 0.950 211 R HN 0.795 nan 8.270 nan 0.000 0.419 212 G N 2.738 111.630 108.800 0.153 0.000 2.480 212 G HA2 -0.421 3.540 3.960 0.002 0.000 0.246 212 G HA3 -0.421 3.540 3.960 0.002 0.000 0.246 212 G C 0.169 175.126 174.900 0.094 0.000 1.073 212 G CA 0.658 45.818 45.100 0.099 0.000 0.643 212 G HN 0.776 nan 8.290 nan 0.000 0.525 213 E N 1.405 121.672 120.200 0.112 0.000 2.351 213 E HA 0.308 4.659 4.350 0.002 0.000 0.241 213 E C 0.468 177.121 176.600 0.088 0.000 1.243 213 E CA 0.099 56.556 56.400 0.095 0.000 0.963 213 E CB -0.783 28.983 29.700 0.110 0.000 1.042 213 E HN 0.454 nan 8.360 nan 0.000 0.468 214 C N 0.000 119.339 119.300 0.065 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.050 59.018 0.053 0.000 1.963 214 C CB 0.000 27.768 27.740 0.047 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568