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 2esv_1_E DATA FIRST_RESID 3 DATA SEQUENCE GVTQFPSHSV IEKGQTVTLR cDPISGHDNL YWYRRVMGKE IKFLLHFVKE DATA SEQUENCE SKQDESGMPN NRFLAERTGG TYSTLKVQPA ELEDSGVYFc ASSQDRDXXX DATA SEQUENCE XXTQYFGPGT RLTVLEDLKN VFPPEVAVFE PSEAEISHTQ KATLVcLATG DATA SEQUENCE FYPDHVELSW WVNGKEVHSG VCTDPQPLKE QPALNDSRYA LSSRLRVSAT DATA SEQUENCE FWQNPRNHFR cQVQFYGLSE NDEWTQDRAK PVTQIVSAEA WGRAD 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.867 174.900 -0.054 0.000 0.946 3 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 4 V N 0.645 120.547 119.914 -0.020 0.000 2.715 4 V HA 0.507 4.627 4.120 -0.000 0.000 0.299 4 V C 0.561 176.664 176.094 0.015 0.000 1.054 4 V CA 0.130 62.417 62.300 -0.022 0.000 1.077 4 V CB 1.203 33.027 31.823 0.002 0.000 0.972 4 V HN 0.817 nan 8.190 nan 0.000 0.484 5 T N 5.323 119.881 114.554 0.007 0.000 2.885 5 T HA 0.612 4.962 4.350 -0.000 0.000 0.285 5 T C -0.615 174.119 174.700 0.056 0.000 1.019 5 T CA -0.641 61.481 62.100 0.037 0.000 1.010 5 T CB 1.665 70.549 68.868 0.027 0.000 1.022 5 T HN 0.704 nan 8.240 nan 0.000 0.466 6 Q N 1.108 120.963 119.800 0.092 0.000 2.345 6 Q HA 0.665 5.005 4.340 -0.000 0.000 0.275 6 Q C -1.843 174.272 176.000 0.191 0.000 1.063 6 Q CA -0.808 55.069 55.803 0.124 0.000 0.819 6 Q CB 3.047 31.838 28.738 0.088 0.000 1.356 6 Q HN 0.658 nan 8.270 nan 0.000 0.418 7 F N 2.998 122.970 119.950 0.038 0.000 2.591 7 F HA 0.570 5.097 4.527 -0.000 0.000 0.309 7 F C -2.618 173.190 175.800 0.014 0.000 1.098 7 F CA -1.903 56.103 58.000 0.010 0.000 0.937 7 F CB 1.846 40.849 39.000 0.004 0.000 1.250 7 F HN 0.323 nan 8.300 nan 0.000 0.447 8 P HA 0.186 nan 4.420 nan 0.000 0.276 8 P C -0.106 176.861 177.300 -0.556 0.000 1.261 8 P CA -0.178 62.181 63.100 -1.235 0.000 0.800 8 P CB 1.426 32.483 31.700 -1.073 0.000 1.066 9 S N -0.877 114.537 115.700 -0.477 0.000 2.414 9 S HA -0.026 4.443 4.470 -0.000 0.000 0.227 9 S C 0.719 174.842 174.600 -0.795 0.000 1.022 9 S CA 0.646 58.565 58.200 -0.469 0.000 0.958 9 S CB -0.695 62.308 63.200 -0.328 0.000 0.797 9 S HN 0.529 nan 8.310 nan 0.000 0.493 10 H N 0.583 119.297 119.070 -0.593 0.000 2.865 10 H HA 0.664 5.220 4.556 -0.000 0.000 0.372 10 H C -1.075 173.994 175.328 -0.432 0.000 1.173 10 H CA -0.404 55.260 56.048 -0.639 0.000 1.147 10 H CB 2.137 31.345 29.762 -0.924 0.000 1.805 10 H HN 0.408 nan 8.280 nan 0.000 0.553 11 S N 0.597 116.161 115.700 -0.227 0.000 2.605 11 S HA 0.260 4.730 4.470 -0.000 0.000 0.279 11 S C -1.231 173.382 174.600 0.022 0.000 1.166 11 S CA -0.807 57.326 58.200 -0.111 0.000 0.975 11 S CB 1.301 64.407 63.200 -0.157 0.000 1.111 11 S HN 0.373 nan 8.310 nan 0.000 0.465 12 V N 4.723 124.679 119.914 0.068 0.000 2.409 12 V HA 0.840 4.960 4.120 -0.000 0.000 0.291 12 V C -0.999 175.122 176.094 0.045 0.000 1.020 12 V CA -0.667 61.691 62.300 0.096 0.000 0.848 12 V CB 0.760 32.640 31.823 0.095 0.000 0.990 12 V HN 0.984 nan 8.190 nan 0.000 0.430 13 I N 2.844 123.438 120.570 0.039 0.000 2.969 13 I HA 0.654 4.824 4.170 -0.000 0.000 0.307 13 I C -0.307 175.836 176.117 0.043 0.000 1.149 13 I CA -0.820 60.497 61.300 0.028 0.000 1.008 13 I CB 1.806 39.802 38.000 -0.007 0.000 1.232 13 I HN 0.501 nan 8.210 nan 0.000 0.435 14 E N 2.145 122.371 120.200 0.044 0.000 2.383 14 E HA 0.102 4.452 4.350 -0.000 0.000 0.264 14 E C -0.407 176.211 176.600 0.031 0.000 1.050 14 E CA -0.600 55.829 56.400 0.048 0.000 0.896 14 E CB 0.769 30.498 29.700 0.048 0.000 0.982 14 E HN 0.530 nan 8.360 nan 0.000 0.424 15 K N 1.483 121.906 120.400 0.039 0.000 2.491 15 K HA -0.103 4.217 4.320 -0.000 0.000 0.279 15 K C 0.559 177.168 176.600 0.016 0.000 1.026 15 K CA 1.208 57.512 56.287 0.029 0.000 1.070 15 K CB -0.075 32.448 32.500 0.039 0.000 0.887 15 K HN 0.774 nan 8.250 nan 0.000 0.481 16 G N 2.705 111.507 108.800 0.002 0.000 2.238 16 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 16 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 16 G C 0.011 174.900 174.900 -0.018 0.000 0.996 16 G CA -0.159 44.938 45.100 -0.006 0.000 0.632 16 G HN 0.631 nan 8.290 nan 0.000 0.503 17 Q N 0.376 120.164 119.800 -0.021 0.000 2.237 17 Q HA 0.601 4.941 4.340 -0.000 0.000 0.219 17 Q C -0.409 175.556 176.000 -0.059 0.000 0.999 17 Q CA 0.043 55.829 55.803 -0.029 0.000 0.959 17 Q CB 0.989 29.717 28.738 -0.015 0.000 1.173 17 Q HN 0.207 nan 8.270 nan 0.000 0.527 18 T N 0.991 115.508 114.554 -0.061 0.000 2.824 18 T HA 0.494 4.844 4.350 -0.000 0.000 0.280 18 T C -0.695 173.949 174.700 -0.094 0.000 0.995 18 T CA -0.668 61.379 62.100 -0.089 0.000 1.009 18 T CB 1.005 69.831 68.868 -0.070 0.000 0.955 18 T HN 0.412 nan 8.240 nan 0.000 0.452 19 V N 0.716 120.546 119.914 -0.139 0.000 2.638 19 V HA 0.701 4.821 4.120 -0.000 0.000 0.306 19 V C -0.173 175.828 176.094 -0.155 0.000 1.052 19 V CA -0.848 61.368 62.300 -0.139 0.000 0.885 19 V CB 1.709 33.428 31.823 -0.173 0.000 0.999 19 V HN 0.794 nan 8.190 nan 0.000 0.424 20 T N 6.420 120.917 114.554 -0.095 0.000 2.749 20 T HA 0.650 5.000 4.350 -0.000 0.000 0.287 20 T C -0.195 174.478 174.700 -0.045 0.000 0.970 20 T CA -0.188 61.869 62.100 -0.072 0.000 0.980 20 T CB 0.691 69.554 68.868 -0.008 0.000 0.924 20 T HN 0.591 nan 8.240 nan 0.000 0.456 21 L N 3.606 124.779 121.223 -0.082 0.000 2.309 21 L HA 0.630 4.970 4.340 -0.000 0.000 0.282 21 L C 0.522 177.525 176.870 0.223 0.000 1.036 21 L CA -0.878 53.972 54.840 0.017 0.000 0.806 21 L CB 1.322 43.325 42.059 -0.094 0.000 1.220 21 L HN 0.372 nan 8.230 nan 0.000 0.429 22 R N 1.732 122.440 120.500 0.346 0.000 2.711 22 R HA 0.665 5.005 4.340 -0.000 0.000 0.284 22 R C -1.629 174.913 176.300 0.404 0.000 0.968 22 R CA -0.441 55.898 56.100 0.398 0.000 0.924 22 R CB 2.147 32.613 30.300 0.278 0.000 1.162 22 R HN 0.757 nan 8.270 nan 0.000 0.465 23 c N 2.574 121.377 118.600 0.339 0.000 2.535 23 c HA 0.465 5.035 4.570 -0.000 0.000 0.319 23 c C -1.404 172.746 174.090 0.100 0.000 1.171 23 c CA -0.579 55.810 56.329 0.099 0.000 1.394 23 c CB 1.338 43.697 42.510 -0.253 0.000 1.990 23 c HN 0.837 nan 8.230 nan 0.000 0.466 24 D N 6.916 127.346 120.400 0.050 0.000 2.461 24 D HA 0.481 5.121 4.640 -0.000 0.000 0.240 24 D C -2.175 174.113 176.300 -0.020 0.000 1.094 24 D CA -1.329 52.696 54.000 0.042 0.000 0.868 24 D CB 1.765 42.578 40.800 0.021 0.000 1.062 24 D HN 0.474 nan 8.370 nan 0.000 0.530 25 P HA 0.163 nan 4.420 nan 0.000 0.272 25 P C 0.319 177.522 177.300 -0.161 0.000 1.230 25 P CA -0.427 62.614 63.100 -0.099 0.000 0.788 25 P CB 0.993 32.654 31.700 -0.065 0.000 0.949 26 I N 1.012 121.386 120.570 -0.327 0.000 2.845 26 I HA -0.102 4.068 4.170 -0.000 0.000 0.290 26 I C 1.307 177.234 176.117 -0.316 0.000 1.202 26 I CA 0.421 61.458 61.300 -0.439 0.000 1.406 26 I CB -0.576 36.912 38.000 -0.853 0.000 1.383 26 I HN 0.332 nan 8.210 nan 0.000 0.549 27 S N 4.765 120.385 115.700 -0.134 0.000 2.552 27 S HA 0.375 4.845 4.470 -0.000 0.000 0.289 27 S C 1.170 175.792 174.600 0.037 0.000 1.304 27 S CA -0.129 58.051 58.200 -0.034 0.000 1.063 27 S CB 1.214 64.403 63.200 -0.019 0.000 0.848 27 S HN 1.177 nan 8.310 nan 0.000 0.499 28 G N 1.563 110.411 108.800 0.081 0.000 2.238 28 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 28 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 28 G C -0.196 174.810 174.900 0.178 0.000 0.996 28 G CA -0.168 45.001 45.100 0.115 0.000 0.632 28 G HN 0.900 nan 8.290 nan 0.000 0.503 29 H N 1.746 120.811 119.070 -0.009 0.000 2.819 29 H HA 0.415 4.971 4.556 -0.000 0.000 0.303 29 H C 1.079 176.422 175.328 0.025 0.000 1.058 29 H CA -0.150 55.907 56.048 0.015 0.000 1.471 29 H CB 1.098 30.871 29.762 0.019 0.000 1.480 29 H HN 0.107 nan 8.280 nan 0.000 0.517 30 D N 1.587 122.039 120.400 0.087 0.000 2.144 30 D HA -0.103 4.536 4.640 -0.000 0.000 0.200 30 D C -0.003 176.349 176.300 0.087 0.000 0.978 30 D CA 1.089 55.127 54.000 0.065 0.000 0.833 30 D CB 0.218 41.042 40.800 0.040 0.000 0.961 30 D HN 0.547 nan 8.370 nan 0.000 0.470 31 N N 0.574 119.360 118.700 0.144 0.000 2.430 31 N HA 0.382 5.122 4.740 -0.000 0.000 0.292 31 N C -0.669 174.928 175.510 0.145 0.000 1.051 31 N CA -0.363 52.785 53.050 0.162 0.000 0.917 31 N CB 2.728 41.382 38.487 0.280 0.000 1.164 31 N HN 0.057 nan 8.380 nan 0.000 0.484 32 L N 2.164 123.425 121.223 0.063 0.000 2.408 32 L HA 0.518 4.858 4.340 -0.000 0.000 0.268 32 L C -1.701 175.189 176.870 0.033 0.000 0.986 32 L CA -0.743 54.155 54.840 0.098 0.000 0.820 32 L CB 1.347 43.454 42.059 0.079 0.000 1.303 32 L HN 0.460 nan 8.230 nan 0.000 0.411 33 Y N 1.866 122.224 120.300 0.097 0.000 2.485 33 Y HA 0.462 5.012 4.550 -0.000 0.000 0.345 33 Y C -1.147 174.684 175.900 -0.116 0.000 0.998 33 Y CA -0.489 57.644 58.100 0.054 0.000 1.059 33 Y CB 1.691 40.190 38.460 0.065 0.000 1.234 33 Y HN 0.487 nan 8.280 nan 0.000 0.461 34 W N 2.363 123.683 121.300 0.034 0.000 2.529 34 W HA 0.619 5.279 4.660 -0.000 0.000 0.321 34 W C -1.372 175.049 176.519 -0.164 0.000 1.047 34 W CA -0.642 56.730 57.345 0.046 0.000 1.216 34 W CB 1.099 30.592 29.460 0.055 0.000 1.357 34 W HN 0.383 nan 8.180 nan 0.000 0.489 35 Y N 2.099 122.658 120.300 0.432 0.000 2.536 35 Y HA 0.636 5.186 4.550 -0.000 0.000 0.347 35 Y C 0.191 176.253 175.900 0.269 0.000 1.000 35 Y CA -1.465 56.830 58.100 0.325 0.000 1.051 35 Y CB 2.187 40.896 38.460 0.415 0.000 1.259 35 Y HN 0.385 nan 8.280 nan 0.000 0.468 36 R N 0.987 121.632 120.500 0.242 0.000 2.808 36 R HA 0.744 5.084 4.340 -0.000 0.000 0.272 36 R C -1.661 174.638 176.300 -0.001 0.000 0.995 36 R CA -1.253 54.802 56.100 -0.075 0.000 0.917 36 R CB 2.199 32.119 30.300 -0.633 0.000 1.217 36 R HN 0.739 nan 8.270 nan 0.000 0.471 37 R N 2.411 122.879 120.500 -0.053 0.000 2.320 37 R HA 0.307 4.647 4.340 -0.000 0.000 0.319 37 R C -1.330 174.940 176.300 -0.050 0.000 0.969 37 R CA -0.610 55.491 56.100 0.002 0.000 0.857 37 R CB 1.739 32.095 30.300 0.093 0.000 1.160 37 R HN 0.499 nan 8.270 nan 0.000 0.491 38 V N 6.880 126.771 119.914 -0.039 0.000 2.387 38 V HA 0.087 4.207 4.120 -0.000 0.000 0.260 38 V C 0.850 176.962 176.094 0.031 0.000 1.054 38 V CA -0.374 61.924 62.300 -0.003 0.000 0.967 38 V CB 0.760 32.584 31.823 0.003 0.000 1.036 38 V HN 0.829 nan 8.190 nan 0.000 0.481 39 M N 4.441 124.071 119.600 0.050 0.000 2.290 39 M HA -0.074 4.406 4.480 -0.000 0.000 0.459 39 M C 1.423 177.757 176.300 0.057 0.000 1.487 39 M CA 1.665 57.003 55.300 0.062 0.000 0.793 39 M CB -1.667 30.982 32.600 0.082 0.000 2.031 39 M HN 1.052 nan 8.290 nan 0.000 0.525 40 G N 2.999 111.830 108.800 0.051 0.000 2.238 40 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 40 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 40 G C 0.283 175.205 174.900 0.035 0.000 0.996 40 G CA 0.221 45.348 45.100 0.045 0.000 0.632 40 G HN 0.565 nan 8.290 nan 0.000 0.503 41 K N 0.182 120.602 120.400 0.033 0.000 2.279 41 K HA 0.627 4.947 4.320 -0.000 0.000 0.238 41 K C -0.086 176.530 176.600 0.027 0.000 1.084 41 K CA -0.919 55.384 56.287 0.027 0.000 0.885 41 K CB 1.106 33.621 32.500 0.024 0.000 1.319 41 K HN 0.134 nan 8.250 nan 0.000 0.494 42 E N 0.807 121.022 120.200 0.025 0.000 2.312 42 E HA 0.189 4.539 4.350 -0.000 0.000 0.259 42 E C 0.002 176.626 176.600 0.040 0.000 1.122 42 E CA -0.368 56.046 56.400 0.022 0.000 0.922 42 E CB 0.560 30.268 29.700 0.015 0.000 1.109 42 E HN 0.359 nan 8.360 nan 0.000 0.442 43 I N 1.089 121.681 120.570 0.036 0.000 2.648 43 I HA 0.032 4.202 4.170 -0.000 0.000 0.284 43 I C 0.798 177.001 176.117 0.143 0.000 1.153 43 I CA 0.608 61.958 61.300 0.084 0.000 1.426 43 I CB 0.112 38.117 38.000 0.008 0.000 1.381 43 I HN 0.098 nan 8.210 nan 0.000 0.571 44 K N 5.808 126.348 120.400 0.233 0.000 2.464 44 K HA 0.365 4.685 4.320 -0.000 0.000 0.253 44 K C -0.893 175.956 176.600 0.414 0.000 0.933 44 K CA -0.874 55.581 56.287 0.279 0.000 0.801 44 K CB 1.874 34.458 32.500 0.139 0.000 1.271 44 K HN 0.345 nan 8.250 nan 0.000 0.430 45 F N 4.280 124.394 119.950 0.273 0.000 2.602 45 F HA 0.015 4.542 4.527 -0.000 0.000 0.367 45 F C 0.261 176.033 175.800 -0.047 0.000 1.126 45 F CA 0.570 58.565 58.000 -0.010 0.000 1.321 45 F CB 0.424 39.435 39.000 0.018 0.000 1.094 45 F HN 0.515 nan 8.300 nan 0.000 0.594 46 L N 4.405 125.041 121.223 -0.979 0.000 2.614 46 L HA 0.392 4.732 4.340 -0.000 0.000 0.185 46 L C -0.403 175.841 176.870 -1.044 0.000 1.098 46 L CA -0.087 54.329 54.840 -0.706 0.000 0.852 46 L CB 0.126 42.007 42.059 -0.296 0.000 1.213 46 L HN 0.564 nan 8.230 nan 0.000 0.491 47 L N -1.093 119.384 121.223 -1.243 0.000 2.556 47 L HA 0.409 4.749 4.340 -0.000 0.000 0.257 47 L C -1.628 175.056 176.870 -0.310 0.000 0.955 47 L CA -0.596 53.849 54.840 -0.657 0.000 0.850 47 L CB 2.702 44.558 42.059 -0.339 0.000 1.398 47 L HN 0.053 nan 8.230 nan 0.000 0.412 48 H N 3.179 122.166 119.070 -0.138 0.000 2.744 48 H HA 0.405 4.961 4.556 -0.000 0.000 0.339 48 H C -1.845 173.297 175.328 -0.310 0.000 1.004 48 H CA -0.602 55.346 56.048 -0.167 0.000 1.257 48 H CB 1.341 31.121 29.762 0.030 0.000 1.552 48 H HN 0.437 nan 8.280 nan 0.000 0.522 49 F N 4.611 124.377 119.950 -0.306 0.000 2.405 49 F HA 0.217 4.744 4.527 -0.000 0.000 0.355 49 F C 0.072 175.547 175.800 -0.542 0.000 1.121 49 F CA -0.719 57.076 58.000 -0.341 0.000 1.112 49 F CB 1.508 40.429 39.000 -0.133 0.000 1.126 49 F HN 0.230 nan 8.300 nan 0.000 0.481 50 V N 6.061 125.767 119.914 -0.347 0.000 2.364 50 V HA 0.222 4.342 4.120 -0.000 0.000 0.272 50 V C 0.460 176.534 176.094 -0.032 0.000 1.036 50 V CA -0.892 61.301 62.300 -0.178 0.000 0.880 50 V CB 0.521 32.246 31.823 -0.164 0.000 0.991 50 V HN 0.836 nan 8.190 nan 0.000 0.460 51 K N 3.349 123.746 120.400 -0.005 0.000 1.931 51 K HA -0.275 4.045 4.320 -0.000 0.000 0.126 51 K C 1.253 177.843 176.600 -0.017 0.000 1.372 51 K CA 1.836 58.116 56.287 -0.012 0.000 0.483 51 K CB -0.584 31.908 32.500 -0.013 0.000 0.562 51 K HN 0.882 nan 8.250 nan 0.000 0.923 52 E N 1.522 121.706 120.200 -0.027 0.000 2.502 52 E HA 0.002 4.352 4.350 -0.000 0.000 0.194 52 E C 0.469 177.133 176.600 0.107 0.000 1.062 52 E CA 0.566 56.943 56.400 -0.038 0.000 0.867 52 E CB 0.210 29.866 29.700 -0.073 0.000 0.888 52 E HN 0.410 nan 8.360 nan 0.000 0.510 53 S N 0.672 116.446 115.700 0.124 0.000 2.578 53 S HA 0.387 4.857 4.470 -0.000 0.000 0.283 53 S C -0.242 174.418 174.600 0.101 0.000 1.195 53 S CA -0.880 57.384 58.200 0.108 0.000 1.050 53 S CB 1.648 64.859 63.200 0.019 0.000 1.012 53 S HN -0.014 nan 8.310 nan 0.000 0.511 54 K N 2.105 122.496 120.400 -0.016 0.000 2.310 54 K HA 0.147 4.467 4.320 -0.000 0.000 0.290 54 K C 0.659 177.153 176.600 -0.178 0.000 1.077 54 K CA -0.276 55.867 56.287 -0.241 0.000 0.922 54 K CB 0.919 33.281 32.500 -0.231 0.000 1.057 54 K HN 0.673 nan 8.250 nan 0.000 0.479 55 Q N 1.893 121.546 119.800 -0.245 0.000 2.226 55 Q HA 0.007 4.347 4.340 -0.000 0.000 0.199 55 Q C -0.481 175.500 176.000 -0.033 0.000 0.945 55 Q CA 1.298 57.009 55.803 -0.154 0.000 0.861 55 Q CB 0.619 29.186 28.738 -0.285 0.000 0.953 55 Q HN 0.530 nan 8.270 nan 0.000 0.490 56 D N -0.619 119.793 120.400 0.020 0.000 2.964 56 D HA 0.209 4.849 4.640 -0.000 0.000 0.234 56 D C -0.845 175.548 176.300 0.154 0.000 1.223 56 D CA -0.111 53.980 54.000 0.152 0.000 0.889 56 D CB 1.394 42.355 40.800 0.267 0.000 1.609 56 D HN 0.187 nan 8.370 nan 0.000 0.523 57 E N 0.894 121.154 120.200 0.100 0.000 2.676 57 E HA 0.019 4.369 4.350 -0.000 0.000 0.222 57 E C 1.349 177.980 176.600 0.052 0.000 0.968 57 E CA 0.094 56.498 56.400 0.007 0.000 1.090 57 E CB 0.642 30.313 29.700 -0.048 0.000 1.066 57 E HN 0.455 nan 8.360 nan 0.000 0.496 58 S N -0.315 115.491 115.700 0.178 0.000 2.442 58 S HA -0.103 4.367 4.470 -0.000 0.000 0.236 58 S C 1.855 176.524 174.600 0.114 0.000 1.007 58 S CA 1.096 59.380 58.200 0.139 0.000 0.965 58 S CB -0.172 63.120 63.200 0.153 0.000 0.773 58 S HN 0.253 nan 8.310 nan 0.000 0.504 59 G N 0.112 108.981 108.800 0.115 0.000 3.042 59 G HA2 0.305 4.265 3.960 -0.000 0.000 0.212 59 G HA3 0.305 4.265 3.960 -0.000 0.000 0.212 59 G C 0.244 175.062 174.900 -0.135 0.000 1.166 59 G CA -0.454 44.650 45.100 0.006 0.000 0.767 59 G HN 0.466 nan 8.290 nan 0.000 0.546 60 M N 1.757 121.270 119.600 -0.144 0.000 2.251 60 M HA 0.301 4.781 4.480 -0.000 0.000 0.346 60 M C -1.128 175.049 176.300 -0.205 0.000 1.499 60 M CA -1.864 53.321 55.300 -0.192 0.000 1.128 60 M CB 1.566 34.092 32.600 -0.124 0.000 1.809 60 M HN -0.154 nan 8.290 nan 0.000 0.464 61 P HA -0.145 nan 4.420 nan 0.000 0.214 61 P C -0.777 176.431 177.300 -0.153 0.000 1.163 61 P CA 1.508 64.399 63.100 -0.349 0.000 0.889 61 P CB 0.034 31.282 31.700 -0.753 0.000 0.790 62 N N -3.660 114.994 118.700 -0.077 0.000 3.496 62 N HA 0.019 4.759 4.740 -0.000 0.000 0.331 62 N C 0.104 175.678 175.510 0.107 0.000 1.532 62 N CA -0.588 52.486 53.050 0.039 0.000 0.863 62 N CB -0.152 38.379 38.487 0.074 0.000 1.927 62 N HN -0.093 nan 8.380 nan 0.000 0.529 63 N N 0.526 119.285 118.700 0.098 0.000 2.331 63 N HA -0.089 4.651 4.740 -0.000 0.000 0.180 63 N C 0.992 176.565 175.510 0.104 0.000 1.019 63 N CA 0.558 53.658 53.050 0.084 0.000 0.881 63 N CB -0.075 38.441 38.487 0.049 0.000 0.972 63 N HN 0.394 nan 8.380 nan 0.000 0.435 64 R N -0.379 120.211 120.500 0.149 0.000 2.241 64 R HA 0.040 4.380 4.340 -0.000 0.000 0.224 64 R C -0.145 176.129 176.300 -0.044 0.000 1.101 64 R CA 0.627 56.764 56.100 0.061 0.000 0.995 64 R CB -0.192 30.142 30.300 0.057 0.000 0.870 64 R HN 0.163 nan 8.270 nan 0.000 0.463 65 F N 0.760 120.686 119.950 -0.040 0.000 2.415 65 F HA 0.424 4.951 4.527 0.000 0.000 0.348 65 F C -0.005 175.753 175.800 -0.071 0.000 1.119 65 F CA -0.674 57.286 58.000 -0.066 0.000 1.069 65 F CB 1.166 40.130 39.000 -0.060 0.000 1.124 65 F HN -0.225 nan 8.300 nan 0.000 0.472 66 L N 3.278 124.517 121.223 0.027 0.000 2.464 66 L HA 0.810 5.150 4.340 -0.000 0.000 0.266 66 L C -0.841 176.019 176.870 -0.017 0.000 0.965 66 L CA -0.825 54.020 54.840 0.008 0.000 0.833 66 L CB 2.088 44.142 42.059 -0.008 0.000 1.296 66 L HN 0.706 nan 8.230 nan 0.000 0.405 67 A N 2.898 125.738 122.820 0.033 0.000 2.371 67 A HA 0.830 5.150 4.320 -0.000 0.000 0.311 67 A C -1.004 176.741 177.584 0.268 0.000 1.068 67 A CA -0.473 51.626 52.037 0.103 0.000 0.744 67 A CB 1.614 20.677 19.000 0.104 0.000 1.239 67 A HN 0.769 nan 8.150 nan 0.000 0.435 68 E N 0.834 121.146 120.200 0.185 0.000 2.392 68 E HA 0.770 5.120 4.350 -0.000 0.000 0.269 68 E C -0.623 175.810 176.600 -0.278 0.000 0.924 68 E CA -1.069 55.365 56.400 0.057 0.000 0.784 68 E CB 1.912 31.610 29.700 -0.004 0.000 1.292 68 E HN 0.463 nan 8.360 nan 0.000 0.447 69 R N 1.249 121.469 120.500 -0.467 0.000 2.533 69 R HA 0.075 4.415 4.340 -0.000 0.000 0.268 69 R C 0.405 176.446 176.300 -0.432 0.000 1.303 69 R CA 0.707 56.417 56.100 -0.650 0.000 1.429 69 R CB 0.076 29.674 30.300 -1.170 0.000 1.361 69 R HN 0.957 nan 8.270 nan 0.000 0.745 70 T N -2.175 112.180 114.554 -0.330 0.000 2.464 70 T HA -0.267 4.083 4.350 -0.000 0.000 0.245 70 T C 1.432 176.014 174.700 -0.197 0.000 1.298 70 T CA 1.934 63.904 62.100 -0.217 0.000 1.152 70 T CB -0.563 68.196 68.868 -0.182 0.000 0.854 70 T HN 0.466 nan 8.240 nan 0.000 0.428 71 G N 0.304 108.959 108.800 -0.240 0.000 3.440 71 G HA2 0.457 4.417 3.960 -0.000 0.000 0.263 71 G HA3 0.457 4.417 3.960 -0.000 0.000 0.263 71 G C 1.071 175.877 174.900 -0.156 0.000 1.236 71 G CA 0.051 45.058 45.100 -0.155 0.000 0.927 71 G HN 1.464 nan 8.290 nan 0.000 0.530 72 G N -0.222 108.456 108.800 -0.203 0.000 2.233 72 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.270 72 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.270 72 G C 0.745 175.556 174.900 -0.148 0.000 1.011 72 G CA 1.271 46.267 45.100 -0.172 0.000 0.762 72 G HN 0.578 nan 8.290 nan 0.000 0.511 73 T N -0.971 113.466 114.554 -0.194 0.000 2.435 73 T HA 0.436 4.786 4.350 -0.000 0.000 0.177 73 T C 0.883 175.525 174.700 -0.096 0.000 0.716 73 T CA 0.400 62.446 62.100 -0.091 0.000 1.523 73 T CB -0.100 68.780 68.868 0.021 0.000 2.878 73 T HN 0.684 nan 8.240 nan 0.000 0.405 74 Y N 1.653 121.914 120.300 -0.066 0.000 2.480 74 Y HA 0.637 5.187 4.550 -0.000 0.000 0.338 74 Y C 0.345 176.211 175.900 -0.057 0.000 1.220 74 Y CA -1.105 56.967 58.100 -0.048 0.000 1.430 74 Y CB 0.295 38.742 38.460 -0.022 0.000 1.311 74 Y HN 0.283 nan 8.280 nan 0.000 0.575 75 S N 1.412 117.163 115.700 0.085 0.000 2.681 75 S HA 0.701 5.171 4.470 -0.000 0.000 0.299 75 S C -0.818 174.007 174.600 0.376 0.000 1.113 75 S CA -0.478 57.782 58.200 0.101 0.000 1.013 75 S CB 1.473 64.816 63.200 0.238 0.000 1.076 75 S HN 0.844 nan 8.310 nan 0.000 0.534 76 T N 2.583 117.313 114.554 0.294 0.000 2.916 76 T HA 0.587 4.937 4.350 -0.000 0.000 0.298 76 T C -1.733 172.993 174.700 0.043 0.000 1.031 76 T CA -0.402 61.838 62.100 0.234 0.000 0.993 76 T CB 1.189 70.155 68.868 0.164 0.000 1.045 76 T HN 0.541 nan 8.240 nan 0.000 0.454 77 L N 3.920 125.035 121.223 -0.180 0.000 2.372 77 L HA 0.674 5.014 4.340 -0.000 0.000 0.274 77 L C -0.841 175.841 176.870 -0.313 0.000 0.988 77 L CA -0.399 54.174 54.840 -0.446 0.000 0.833 77 L CB 1.240 42.603 42.059 -1.160 0.000 1.236 77 L HN 0.359 nan 8.230 nan 0.000 0.410 78 K N 4.807 125.065 120.400 -0.236 0.000 2.307 78 K HA 0.543 4.863 4.320 -0.000 0.000 0.263 78 K C -1.619 174.780 176.600 -0.334 0.000 0.973 78 K CA -0.581 55.570 56.287 -0.227 0.000 0.846 78 K CB 1.705 34.125 32.500 -0.134 0.000 1.100 78 K HN 0.537 nan 8.250 nan 0.000 0.438 79 V N 4.858 124.512 119.914 -0.433 0.000 2.350 79 V HA 0.334 4.454 4.120 -0.000 0.000 0.276 79 V C -0.277 175.603 176.094 -0.358 0.000 1.028 79 V CA -0.504 61.429 62.300 -0.612 0.000 0.860 79 V CB 1.086 32.461 31.823 -0.747 0.000 0.990 79 V HN 0.764 nan 8.190 nan 0.000 0.453 80 Q N 6.564 126.188 119.800 -0.293 0.000 2.331 80 Q HA 0.399 4.738 4.340 -0.000 0.000 0.249 80 Q C -2.927 173.003 176.000 -0.116 0.000 0.913 80 Q CA -1.232 54.472 55.803 -0.165 0.000 0.874 80 Q CB 3.558 32.224 28.738 -0.119 0.000 1.384 80 Q HN 0.563 nan 8.270 nan 0.000 0.427 81 P HA 0.376 nan 4.420 nan 0.000 0.282 81 P C -1.186 176.054 177.300 -0.099 0.000 1.259 81 P CA -0.366 62.686 63.100 -0.080 0.000 0.826 81 P CB 1.293 32.970 31.700 -0.038 0.000 1.064 82 A N 2.172 124.934 122.820 -0.096 0.000 2.328 82 A HA 0.409 4.729 4.320 -0.000 0.000 0.284 82 A C 0.254 177.830 177.584 -0.013 0.000 1.160 82 A CA -0.288 51.697 52.037 -0.087 0.000 0.818 82 A CB 0.024 18.966 19.000 -0.097 0.000 1.087 82 A HN 0.480 nan 8.150 nan 0.000 0.504 83 E N 1.894 122.111 120.200 0.028 0.000 2.249 83 E HA 0.340 4.690 4.350 -0.000 0.000 0.263 83 E C 0.930 177.581 176.600 0.084 0.000 0.950 83 E CA -0.785 55.651 56.400 0.061 0.000 0.827 83 E CB 1.320 31.068 29.700 0.080 0.000 1.220 83 E HN 0.601 nan 8.360 nan 0.000 0.411 84 L N 0.696 121.969 121.223 0.084 0.000 2.013 84 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 84 L C 2.245 179.183 176.870 0.114 0.000 1.073 84 L CA 1.879 56.777 54.840 0.096 0.000 0.753 84 L CB -0.702 41.411 42.059 0.090 0.000 0.890 84 L HN 0.681 nan 8.230 nan 0.000 0.432 85 E N -0.165 120.102 120.200 0.111 0.000 2.396 85 E HA -0.241 4.109 4.350 -0.000 0.000 0.200 85 E C 0.742 177.436 176.600 0.157 0.000 1.023 85 E CA 1.309 57.779 56.400 0.116 0.000 0.857 85 E CB -0.308 29.451 29.700 0.097 0.000 0.775 85 E HN 0.536 nan 8.360 nan 0.000 0.525 86 D N 1.040 121.561 120.400 0.202 0.000 2.355 86 D HA 0.033 4.673 4.640 -0.000 0.000 0.218 86 D C 0.067 176.557 176.300 0.318 0.000 1.004 86 D CA 0.231 54.422 54.000 0.318 0.000 0.880 86 D CB 0.217 41.219 40.800 0.337 0.000 0.911 86 D HN 0.021 nan 8.370 nan 0.000 0.528 87 S N 0.225 116.052 115.700 0.212 0.000 2.560 87 S HA 0.471 4.941 4.470 -0.000 0.000 0.284 87 S C 0.842 175.566 174.600 0.206 0.000 1.327 87 S CA 0.226 58.545 58.200 0.198 0.000 1.055 87 S CB 1.390 64.680 63.200 0.149 0.000 0.868 87 S HN 0.453 nan 8.310 nan 0.000 0.506 88 G N 0.871 109.801 108.800 0.218 0.000 2.350 88 G HA2 0.287 4.247 3.960 -0.000 0.000 0.276 88 G HA3 0.287 4.247 3.960 -0.000 0.000 0.276 88 G C -1.756 173.227 174.900 0.138 0.000 1.313 88 G CA -0.755 44.426 45.100 0.135 0.000 0.903 88 G HN 0.716 nan 8.290 nan 0.000 0.490 89 V N 0.407 120.316 119.914 -0.007 0.000 2.459 89 V HA 0.631 4.751 4.120 -0.000 0.000 0.295 89 V C -1.199 174.777 176.094 -0.195 0.000 1.029 89 V CA -0.654 61.571 62.300 -0.127 0.000 0.874 89 V CB 1.339 32.965 31.823 -0.328 0.000 0.985 89 V HN 0.577 nan 8.190 nan 0.000 0.438 90 Y N 4.014 124.172 120.300 -0.237 0.000 2.356 90 Y HA 0.586 5.136 4.550 0.000 0.000 0.334 90 Y C -0.297 175.595 175.900 -0.013 0.000 0.958 90 Y CA -0.996 57.119 58.100 0.025 0.000 1.196 90 Y CB 1.251 39.809 38.460 0.162 0.000 1.137 90 Y HN 0.501 nan 8.280 nan 0.000 0.485 91 F N 2.391 122.588 119.950 0.411 0.000 2.420 91 F HA 0.434 4.961 4.527 -0.000 0.000 0.342 91 F C 0.413 176.399 175.800 0.310 0.000 1.113 91 F CA -0.694 57.521 58.000 0.357 0.000 1.059 91 F CB 0.903 40.134 39.000 0.386 0.000 1.128 91 F HN 0.436 nan 8.300 nan 0.000 0.475 92 c N 3.593 122.319 118.600 0.211 0.000 2.398 92 c HA 0.933 5.502 4.570 -0.000 0.000 0.364 92 c C -0.144 173.902 174.090 -0.074 0.000 1.219 92 c CA -0.179 56.002 56.329 -0.246 0.000 2.312 92 c CB -0.208 41.924 42.510 -0.630 0.000 2.428 92 c HN 0.935 nan 8.230 nan 0.000 0.564 93 A N 3.209 125.921 122.820 -0.179 0.000 2.572 93 A HA 0.851 5.171 4.320 -0.000 0.000 0.295 93 A C -0.581 177.007 177.584 0.007 0.000 1.072 93 A CA -0.035 51.828 52.037 -0.291 0.000 0.691 93 A CB 1.559 20.030 19.000 -0.881 0.000 1.291 93 A HN 1.712 nan 8.150 nan 0.000 0.404 94 S N 0.187 115.928 115.700 0.068 0.000 2.599 94 S HA 0.905 5.375 4.470 -0.000 0.000 0.287 94 S C -0.528 174.354 174.600 0.469 0.000 1.105 94 S CA -0.098 58.257 58.200 0.258 0.000 0.899 94 S CB 1.828 65.079 63.200 0.085 0.000 1.100 94 S HN 1.938 nan 8.310 nan 0.000 0.482 95 S N 0.129 116.168 115.700 0.564 0.000 2.550 95 S HA 0.469 4.938 4.470 -0.000 0.000 0.270 95 S C -0.421 174.208 174.600 0.049 0.000 1.145 95 S CA -0.479 57.969 58.200 0.414 0.000 0.852 95 S CB 1.938 65.353 63.200 0.359 0.000 1.119 95 S HN 0.715 nan 8.310 nan 0.000 0.465 96 Q N 1.001 120.668 119.800 -0.223 0.000 2.394 96 Q HA 0.110 4.450 4.340 -0.000 0.000 0.218 96 Q C 0.482 176.447 176.000 -0.058 0.000 0.907 96 Q CA 1.150 56.788 55.803 -0.274 0.000 0.919 96 Q CB 0.159 28.632 28.738 -0.441 0.000 1.051 96 Q HN 0.887 nan 8.270 nan 0.000 0.538 97 D N -1.761 118.641 120.400 0.004 0.000 2.407 97 D HA 0.077 4.717 4.640 -0.000 0.000 0.208 97 D C 0.427 176.761 176.300 0.055 0.000 1.083 97 D CA -0.081 53.935 54.000 0.027 0.000 0.844 97 D CB 0.172 40.986 40.800 0.022 0.000 0.967 97 D HN 0.053 nan 8.370 nan 0.000 0.506 98 R N -0.504 120.054 120.500 0.096 0.000 3.953 98 R HA -0.124 4.216 4.340 -0.000 0.000 0.448 98 R C -0.486 175.830 176.300 0.026 0.000 1.016 98 R CA 1.703 57.872 56.100 0.115 0.000 1.398 98 R CB -1.621 28.750 30.300 0.118 0.000 2.021 98 R HN 0.295 nan 8.270 nan 0.000 0.538 106 Q N 1.938 121.632 119.800 -0.177 0.000 2.307 106 Q HA 0.541 4.881 4.340 -0.000 0.000 0.262 106 Q C -1.242 174.634 176.000 -0.206 0.000 0.961 106 Q CA -0.795 54.902 55.803 -0.176 0.000 0.882 106 Q CB 1.766 30.293 28.738 -0.352 0.000 1.264 106 Q HN 0.601 nan 8.270 nan 0.000 0.446 107 Y N 1.785 122.035 120.300 -0.085 0.000 2.331 107 Y HA 0.385 4.935 4.550 -0.000 0.000 0.338 107 Y C -0.567 175.266 175.900 -0.111 0.000 0.992 107 Y CA -0.590 57.514 58.100 0.006 0.000 1.121 107 Y CB 0.729 39.204 38.460 0.025 0.000 1.184 107 Y HN 0.483 nan 8.280 nan 0.000 0.469 108 F N 1.163 121.155 119.950 0.069 0.000 2.450 108 F HA 0.645 5.172 4.527 -0.000 0.000 0.332 108 F C 0.988 176.831 175.800 0.072 0.000 1.093 108 F CA -0.963 57.059 58.000 0.037 0.000 1.003 108 F CB 1.257 40.191 39.000 -0.111 0.000 1.151 108 F HN 0.583 nan 8.300 nan 0.000 0.474 109 G N 1.499 110.457 108.800 0.264 0.000 2.588 109 G HA2 0.349 4.309 3.960 -0.000 0.000 0.278 109 G HA3 0.349 4.309 3.960 -0.000 0.000 0.278 109 G C -2.076 173.009 174.900 0.308 0.000 1.307 109 G CA -1.057 44.171 45.100 0.213 0.000 1.016 109 G HN 0.462 nan 8.290 nan 0.000 0.503 110 P HA 0.192 nan 4.420 nan 0.000 0.236 110 P C 0.790 178.225 177.300 0.224 0.000 1.177 110 P CA 1.045 64.276 63.100 0.218 0.000 0.773 110 P CB 0.242 31.998 31.700 0.094 0.000 0.878 111 G N -1.149 107.735 108.800 0.140 0.000 2.712 111 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.686 111 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.686 111 G C -0.734 174.025 174.900 -0.234 0.000 1.321 111 G CA -0.839 44.134 45.100 -0.212 0.000 0.813 111 G HN 0.041 nan 8.290 nan 0.000 0.599 112 T N 1.376 115.807 114.554 -0.205 0.000 2.758 112 T HA 0.538 4.887 4.350 -0.000 0.000 0.285 112 T C 0.680 175.222 174.700 -0.264 0.000 0.981 112 T CA -0.450 61.513 62.100 -0.230 0.000 0.965 112 T CB 1.182 69.984 68.868 -0.111 0.000 0.927 112 T HN 0.682 nan 8.240 nan 0.000 0.448 113 R N 3.452 123.693 120.500 -0.431 0.000 2.216 113 R HA 0.468 4.808 4.340 -0.000 0.000 0.332 113 R C -1.040 175.098 176.300 -0.269 0.000 1.056 113 R CA -0.642 55.242 56.100 -0.358 0.000 0.901 113 R CB 0.157 30.146 30.300 -0.519 0.000 1.039 113 R HN 0.392 nan 8.270 nan 0.000 0.456 114 L N 3.729 124.916 121.223 -0.061 0.000 2.313 114 L HA 0.470 4.810 4.340 -0.000 0.000 0.283 114 L C -1.182 175.757 176.870 0.114 0.000 1.013 114 L CA 0.117 54.950 54.840 -0.012 0.000 0.816 114 L CB 2.369 44.391 42.059 -0.063 0.000 1.236 114 L HN 0.558 nan 8.230 nan 0.000 0.419 115 T N 4.629 119.274 114.554 0.151 0.000 2.864 115 T HA 0.458 4.808 4.350 -0.000 0.000 0.299 115 T C -0.755 174.005 174.700 0.099 0.000 1.011 115 T CA -0.378 61.813 62.100 0.152 0.000 0.975 115 T CB 1.213 70.169 68.868 0.148 0.000 0.962 115 T HN 0.314 nan 8.240 nan 0.000 0.448 116 V N 5.602 125.571 119.914 0.091 0.000 2.385 116 V HA 0.416 4.536 4.120 -0.000 0.000 0.269 116 V C 0.088 176.241 176.094 0.099 0.000 1.043 116 V CA -0.628 61.718 62.300 0.076 0.000 0.906 116 V CB 0.600 32.462 31.823 0.066 0.000 0.995 116 V HN 0.720 nan 8.190 nan 0.000 0.467 117 L N 3.325 124.610 121.223 0.103 0.000 2.331 117 L HA 0.471 4.811 4.340 -0.000 0.000 0.275 117 L C 1.359 178.293 176.870 0.108 0.000 1.022 117 L CA -0.400 54.522 54.840 0.136 0.000 0.812 117 L CB 2.142 44.307 42.059 0.178 0.000 1.257 117 L HN 0.654 nan 8.230 nan 0.000 0.435 118 E N 0.475 120.739 120.200 0.107 0.000 2.216 118 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 118 E C -0.399 176.242 176.600 0.068 0.000 0.988 118 E CA 0.696 57.142 56.400 0.076 0.000 0.834 118 E CB 0.516 30.256 29.700 0.067 0.000 0.772 118 E HN 0.579 nan 8.360 nan 0.000 0.479 119 D N -1.220 119.231 120.400 0.085 0.000 2.966 119 D HA 0.069 4.709 4.640 -0.000 0.000 0.222 119 D C 0.263 176.629 176.300 0.110 0.000 1.292 119 D CA -0.392 53.652 54.000 0.073 0.000 0.907 119 D CB 1.144 41.970 40.800 0.043 0.000 1.621 119 D HN 0.019 nan 8.370 nan 0.000 0.557 120 L N 2.915 124.212 121.223 0.125 0.000 2.465 120 L HA 0.021 4.361 4.340 -0.000 0.000 0.224 120 L C 2.005 179.025 176.870 0.249 0.000 1.145 120 L CA 0.532 55.492 54.840 0.198 0.000 0.834 120 L CB -0.081 42.122 42.059 0.240 0.000 0.944 120 L HN 0.385 nan 8.230 nan 0.000 0.451 121 K N 0.401 120.878 120.400 0.130 0.000 2.281 121 K HA -0.183 4.136 4.320 -0.000 0.000 0.203 121 K C 1.392 177.994 176.600 0.003 0.000 1.046 121 K CA 1.433 57.758 56.287 0.063 0.000 0.938 121 K CB -0.218 32.259 32.500 -0.039 0.000 0.737 121 K HN 0.478 nan 8.250 nan 0.000 0.458 122 N N 0.016 118.752 118.700 0.061 0.000 2.494 122 N HA -0.026 4.714 4.740 -0.000 0.000 0.182 122 N C -0.425 175.184 175.510 0.166 0.000 1.076 122 N CA -0.147 52.951 53.050 0.081 0.000 0.908 122 N CB 0.414 38.935 38.487 0.056 0.000 0.967 122 N HN -0.127 nan 8.380 nan 0.000 0.449 123 V N 1.573 121.548 119.914 0.103 0.000 2.572 123 V HA 0.129 4.249 4.120 -0.000 0.000 0.291 123 V C -0.482 175.506 176.094 -0.176 0.000 1.039 123 V CA 0.347 62.758 62.300 0.185 0.000 1.055 123 V CB 0.082 32.004 31.823 0.166 0.000 0.969 123 V HN 0.036 nan 8.190 nan 0.000 0.482 124 F N 5.291 125.376 119.950 0.224 0.000 2.574 124 F HA 0.510 5.037 4.527 0.000 0.000 0.313 124 F C -2.258 173.304 175.800 -0.396 0.000 1.130 124 F CA -2.239 55.761 58.000 0.001 0.000 0.936 124 F CB 2.534 41.555 39.000 0.035 0.000 1.219 124 F HN 0.314 nan 8.300 nan 0.000 0.445 125 P HA 0.147 nan 4.420 nan 0.000 0.272 125 P C -2.746 174.303 177.300 -0.419 0.000 1.230 125 P CA -1.297 61.288 63.100 -0.858 0.000 0.788 125 P CB 0.188 31.676 31.700 -0.353 0.000 0.949 126 P HA 0.273 nan 4.420 nan 0.000 0.278 126 P C -0.443 176.839 177.300 -0.031 0.000 1.238 126 P CA -0.092 62.989 63.100 -0.031 0.000 0.794 126 P CB 0.901 32.580 31.700 -0.035 0.000 0.955 127 E N 0.608 120.825 120.200 0.028 0.000 2.266 127 E HA 0.405 4.755 4.350 -0.000 0.000 0.277 127 E C -0.702 175.920 176.600 0.037 0.000 1.018 127 E CA -0.890 55.518 56.400 0.015 0.000 0.840 127 E CB 1.273 30.981 29.700 0.013 0.000 1.082 127 E HN 0.165 nan 8.360 nan 0.000 0.395 128 V N 2.052 121.971 119.914 0.008 0.000 2.487 128 V HA 0.661 4.781 4.120 -0.000 0.000 0.298 128 V C -0.480 175.612 176.094 -0.003 0.000 1.028 128 V CA -0.641 61.661 62.300 0.004 0.000 0.860 128 V CB 1.531 33.327 31.823 -0.045 0.000 0.991 128 V HN 0.766 nan 8.190 nan 0.000 0.427 129 A N 4.310 127.150 122.820 0.034 0.000 2.386 129 A HA 0.912 5.232 4.320 -0.000 0.000 0.311 129 A C -1.085 176.491 177.584 -0.013 0.000 1.068 129 A CA -0.610 51.401 52.037 -0.043 0.000 0.743 129 A CB 1.987 20.945 19.000 -0.071 0.000 1.258 129 A HN 0.625 nan 8.150 nan 0.000 0.429 130 V N 1.974 121.807 119.914 -0.136 0.000 2.417 130 V HA 0.474 4.594 4.120 -0.000 0.000 0.291 130 V C -1.234 174.756 176.094 -0.174 0.000 1.024 130 V CA -0.200 62.103 62.300 0.004 0.000 0.861 130 V CB 1.022 32.885 31.823 0.068 0.000 0.985 130 V HN 0.687 nan 8.190 nan 0.000 0.436 131 F N 2.573 122.562 119.950 0.064 0.000 2.411 131 F HA 0.447 4.974 4.527 -0.000 0.000 0.352 131 F C 0.807 176.573 175.800 -0.057 0.000 1.123 131 F CA -0.618 57.392 58.000 0.015 0.000 1.044 131 F CB 1.032 40.039 39.000 0.010 0.000 1.135 131 F HN 0.468 nan 8.300 nan 0.000 0.461 132 E N 4.232 124.453 120.200 0.035 0.000 2.383 132 E HA 0.163 4.513 4.350 -0.000 0.000 0.264 132 E C -2.111 174.349 176.600 -0.233 0.000 1.050 132 E CA -1.671 54.646 56.400 -0.138 0.000 0.896 132 E CB 0.355 30.081 29.700 0.043 0.000 0.982 132 E HN 0.278 nan 8.360 nan 0.000 0.424 133 P HA -0.068 nan 4.420 nan 0.000 0.268 133 P C -0.682 176.487 177.300 -0.217 0.000 1.208 133 P CA 0.037 62.848 63.100 -0.482 0.000 0.777 133 P CB 0.602 31.765 31.700 -0.896 0.000 0.875 134 S N 1.465 117.083 115.700 -0.136 0.000 2.528 134 S HA 0.043 4.513 4.470 -0.000 0.000 0.277 134 S C 1.277 175.867 174.600 -0.016 0.000 1.297 134 S CA -0.276 57.893 58.200 -0.051 0.000 1.052 134 S CB 0.198 63.371 63.200 -0.046 0.000 0.917 134 S HN 0.253 nan 8.310 nan 0.000 0.492 135 E N 4.086 124.302 120.200 0.026 0.000 2.130 135 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 135 E C 2.136 178.762 176.600 0.043 0.000 0.998 135 E CA 1.818 58.251 56.400 0.054 0.000 0.806 135 E CB -0.686 29.050 29.700 0.060 0.000 0.738 135 E HN 0.794 nan 8.360 nan 0.000 0.459 136 A N 0.453 123.286 122.820 0.022 0.000 1.930 136 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 136 A C 2.171 179.778 177.584 0.040 0.000 1.175 136 A CA 1.598 53.646 52.037 0.019 0.000 0.627 136 A CB -0.423 18.565 19.000 -0.019 0.000 0.815 136 A HN 0.299 nan 8.150 nan 0.000 0.443 137 E N -0.170 120.041 120.200 0.018 0.000 2.072 137 E HA -0.154 4.195 4.350 -0.000 0.000 0.191 137 E C 1.878 178.511 176.600 0.055 0.000 0.985 137 E CA 1.085 57.505 56.400 0.032 0.000 0.801 137 E CB -0.187 29.499 29.700 -0.024 0.000 0.750 137 E HN 0.664 nan 8.360 nan 0.000 0.452 138 I N 1.122 121.718 120.570 0.045 0.000 2.163 138 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 138 I C 2.687 178.850 176.117 0.077 0.000 1.085 138 I CA 1.624 62.965 61.300 0.068 0.000 1.347 138 I CB -0.256 37.804 38.000 0.100 0.000 1.044 138 I HN 0.186 nan 8.210 nan 0.000 0.408 139 S N -1.012 114.738 115.700 0.084 0.000 2.406 139 S HA -0.227 4.243 4.470 -0.000 0.000 0.228 139 S C 1.939 176.596 174.600 0.094 0.000 1.020 139 S CA 1.015 59.264 58.200 0.081 0.000 0.965 139 S CB -0.538 62.708 63.200 0.077 0.000 0.798 139 S HN 0.501 nan 8.310 nan 0.000 0.488 140 H N 2.033 121.110 119.070 0.010 0.000 2.372 140 H HA 0.076 4.632 4.556 -0.000 0.000 0.301 140 H C 2.223 177.553 175.328 0.003 0.000 1.065 140 H CA 2.138 58.189 56.048 0.005 0.000 1.364 140 H CB -0.035 29.726 29.762 -0.001 0.000 1.406 140 H HN 0.637 nan 8.280 nan 0.000 0.521 141 T N -3.693 110.892 114.554 0.052 0.000 2.975 141 T HA 0.091 4.441 4.350 -0.000 0.000 0.257 141 T C 0.376 175.077 174.700 0.001 0.000 1.003 141 T CA 0.148 62.248 62.100 -0.001 0.000 0.932 141 T CB 0.489 69.383 68.868 0.043 0.000 1.087 141 T HN 0.240 nan 8.240 nan 0.000 0.512 142 Q N 0.366 120.179 119.800 0.023 0.000 2.489 142 Q HA -0.133 4.207 4.340 -0.000 0.000 0.259 142 Q C -0.605 175.421 176.000 0.043 0.000 0.934 142 Q CA 1.195 57.020 55.803 0.036 0.000 1.131 142 Q CB -2.304 26.449 28.738 0.024 0.000 1.472 142 Q HN 0.716 nan 8.270 nan 0.000 0.560 143 K N -0.601 119.817 120.400 0.030 0.000 2.435 143 K HA 0.855 5.175 4.320 -0.000 0.000 0.251 143 K C -0.835 175.751 176.600 -0.023 0.000 0.954 143 K CA -0.235 56.059 56.287 0.013 0.000 0.820 143 K CB 2.311 34.805 32.500 -0.011 0.000 1.292 143 K HN 0.082 nan 8.250 nan 0.000 0.436 144 A N 1.400 124.181 122.820 -0.065 0.000 2.332 144 A HA 0.466 4.786 4.320 -0.000 0.000 0.300 144 A C -0.861 176.542 177.584 -0.301 0.000 1.153 144 A CA -0.614 51.294 52.037 -0.216 0.000 0.764 144 A CB 0.954 19.774 19.000 -0.300 0.000 1.174 144 A HN 0.528 nan 8.150 nan 0.000 0.467 145 T N 3.631 118.007 114.554 -0.298 0.000 2.743 145 T HA 0.497 4.847 4.350 -0.000 0.000 0.292 145 T C -0.248 174.248 174.700 -0.341 0.000 0.972 145 T CA -0.073 61.859 62.100 -0.281 0.000 0.967 145 T CB 0.245 69.009 68.868 -0.174 0.000 0.926 145 T HN 0.384 nan 8.240 nan 0.000 0.459 146 L N 3.798 124.781 121.223 -0.400 0.000 2.312 146 L HA 0.528 4.868 4.340 -0.000 0.000 0.281 146 L C -0.017 176.825 176.870 -0.046 0.000 1.070 146 L CA -0.434 54.235 54.840 -0.285 0.000 0.805 146 L CB 1.191 43.029 42.059 -0.369 0.000 1.174 146 L HN 0.355 nan 8.230 nan 0.000 0.434 147 V N 1.717 121.724 119.914 0.156 0.000 2.459 147 V HA 0.388 4.508 4.120 -0.000 0.000 0.295 147 V C -0.334 176.039 176.094 0.464 0.000 1.029 147 V CA -0.685 61.775 62.300 0.266 0.000 0.874 147 V CB 1.785 33.666 31.823 0.097 0.000 0.985 147 V HN 0.907 nan 8.190 nan 0.000 0.438 148 c N 6.363 125.249 118.600 0.477 0.000 2.376 148 c HA 0.833 5.403 4.570 -0.000 0.000 0.335 148 c C -0.560 173.660 174.090 0.216 0.000 1.229 148 c CA -0.496 55.997 56.329 0.272 0.000 1.867 148 c CB 0.550 43.013 42.510 -0.077 0.000 2.319 148 c HN 0.830 nan 8.230 nan 0.000 0.515 149 L N 5.490 126.856 121.223 0.238 0.000 2.372 149 L HA 0.705 5.045 4.340 -0.000 0.000 0.274 149 L C -0.061 176.913 176.870 0.173 0.000 0.988 149 L CA 0.079 55.045 54.840 0.210 0.000 0.833 149 L CB 1.455 43.681 42.059 0.279 0.000 1.236 149 L HN 0.871 nan 8.230 nan 0.000 0.410 150 A N 2.961 125.885 122.820 0.173 0.000 2.258 150 A HA 0.770 5.090 4.320 -0.000 0.000 0.316 150 A C -0.153 177.637 177.584 0.342 0.000 1.279 150 A CA -0.106 52.054 52.037 0.205 0.000 0.876 150 A CB 0.435 19.517 19.000 0.136 0.000 1.170 150 A HN 0.668 nan 8.150 nan 0.000 0.520 151 T N -1.063 113.642 114.554 0.252 0.000 2.924 151 T HA 0.671 5.021 4.350 -0.000 0.000 0.291 151 T C 0.744 175.511 174.700 0.111 0.000 1.045 151 T CA 0.020 62.211 62.100 0.152 0.000 1.015 151 T CB 1.498 70.410 68.868 0.074 0.000 1.103 151 T HN 2.292 nan 8.240 nan 0.000 0.496 152 G N 1.242 110.012 108.800 -0.051 0.000 2.160 152 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.251 152 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.251 152 G C -0.172 174.721 174.900 -0.012 0.000 1.008 152 G CA 0.251 45.285 45.100 -0.109 0.000 0.724 152 G HN 1.345 nan 8.290 nan 0.000 0.514 153 F N -1.012 118.987 119.950 0.081 0.000 2.399 153 F HA 0.848 5.375 4.527 -0.000 0.000 0.334 153 F C -0.277 175.769 175.800 0.412 0.000 1.097 153 F CA -2.472 55.607 58.000 0.131 0.000 1.076 153 F CB 1.171 40.199 39.000 0.046 0.000 1.162 153 F HN 0.132 nan 8.300 nan 0.000 0.495 154 Y N 4.204 124.793 120.300 0.481 0.000 2.482 154 Y HA 0.501 5.051 4.550 -0.000 0.000 0.334 154 Y C -2.834 173.354 175.900 0.481 0.000 1.091 154 Y CA -2.447 55.941 58.100 0.481 0.000 1.027 154 Y CB 2.530 41.196 38.460 0.343 0.000 1.306 154 Y HN 0.528 nan 8.280 nan 0.000 0.446 155 P HA 0.076 nan 4.420 nan 0.000 0.279 155 P C -0.768 176.470 177.300 -0.103 0.000 1.282 155 P CA -0.088 62.580 63.100 -0.720 0.000 0.788 155 P CB 0.806 31.948 31.700 -0.931 0.000 1.139 156 D N -0.326 119.943 120.400 -0.218 0.000 2.671 156 D HA -0.041 4.599 4.640 -0.000 0.000 0.228 156 D C -0.674 175.705 176.300 0.132 0.000 1.102 156 D CA 0.026 54.028 54.000 0.003 0.000 1.044 156 D CB -1.377 39.072 40.800 -0.584 0.000 1.113 156 D HN 0.455 nan 8.370 nan 0.000 0.480 157 H N 0.497 119.614 119.070 0.079 0.000 2.572 157 H HA 0.367 4.923 4.556 -0.000 0.000 0.248 157 H C -0.279 174.997 175.328 -0.086 0.000 1.397 157 H CA -1.073 54.940 56.048 -0.059 0.000 1.319 157 H CB 1.057 30.720 29.762 -0.164 0.000 1.452 157 H HN 0.231 nan 8.280 nan 0.000 0.535 158 V N -0.066 119.849 119.914 0.001 0.000 2.789 158 V HA 0.521 4.641 4.120 -0.000 0.000 0.311 158 V C -0.416 175.671 176.094 -0.012 0.000 1.073 158 V CA -1.049 61.185 62.300 -0.111 0.000 0.921 158 V CB 2.737 34.263 31.823 -0.495 0.000 1.009 158 V HN 0.527 nan 8.190 nan 0.000 0.426 159 E N 2.881 123.091 120.200 0.016 0.000 2.218 159 E HA 0.613 4.963 4.350 -0.000 0.000 0.263 159 E C -1.368 175.242 176.600 0.016 0.000 0.879 159 E CA -0.510 55.928 56.400 0.063 0.000 0.762 159 E CB 2.687 32.480 29.700 0.156 0.000 1.166 159 E HN 0.789 nan 8.360 nan 0.000 0.415 160 L N 2.930 124.162 121.223 0.015 0.000 2.307 160 L HA 0.592 4.932 4.340 -0.000 0.000 0.284 160 L C -0.820 176.056 176.870 0.010 0.000 1.023 160 L CA -0.148 54.678 54.840 -0.024 0.000 0.810 160 L CB 1.037 43.067 42.059 -0.048 0.000 1.231 160 L HN 0.666 nan 8.230 nan 0.000 0.423 161 S N 2.014 117.706 115.700 -0.013 0.000 2.588 161 S HA 0.610 5.080 4.470 -0.000 0.000 0.275 161 S C -1.633 172.948 174.600 -0.030 0.000 1.130 161 S CA -0.835 57.376 58.200 0.018 0.000 0.855 161 S CB 1.105 64.343 63.200 0.065 0.000 1.116 161 S HN 0.570 nan 8.310 nan 0.000 0.472 162 W N 0.314 121.579 121.300 -0.059 0.000 2.606 162 W HA 0.709 5.369 4.660 0.000 0.000 0.332 162 W C -1.533 174.886 176.519 -0.167 0.000 1.052 162 W CA -0.185 57.175 57.345 0.025 0.000 1.223 162 W CB 1.599 31.062 29.460 0.005 0.000 1.383 162 W HN 0.686 nan 8.180 nan 0.000 0.524 163 W N 3.030 124.496 121.300 0.277 0.000 2.647 163 W HA 0.573 5.233 4.660 -0.000 0.000 0.328 163 W C -1.302 175.297 176.519 0.133 0.000 1.018 163 W CA -0.862 56.568 57.345 0.142 0.000 1.245 163 W CB 1.219 30.723 29.460 0.073 0.000 1.356 163 W HN -0.173 nan 8.180 nan 0.000 0.443 164 V N 5.077 125.125 119.914 0.223 0.000 2.357 164 V HA 0.251 4.371 4.120 -0.000 0.000 0.284 164 V C 0.015 176.151 176.094 0.069 0.000 1.018 164 V CA -1.058 61.281 62.300 0.066 0.000 0.841 164 V CB 1.126 32.983 31.823 0.056 0.000 0.991 164 V HN 0.695 nan 8.190 nan 0.000 0.437 165 N N 4.245 122.961 118.700 0.026 0.000 2.740 165 N HA -0.204 4.536 4.740 -0.000 0.000 0.248 165 N C 1.152 176.715 175.510 0.088 0.000 1.062 165 N CA 1.318 54.383 53.050 0.026 0.000 0.704 165 N CB -1.164 37.326 38.487 0.004 0.000 0.968 165 N HN 1.499 nan 8.380 nan 0.000 0.547 166 G N -1.432 107.468 108.800 0.166 0.000 2.184 166 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.264 166 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.264 166 G C -0.019 175.110 174.900 0.382 0.000 0.975 166 G CA 0.969 46.194 45.100 0.209 0.000 0.642 166 G HN 0.503 nan 8.290 nan 0.000 0.536 167 K N 0.418 121.013 120.400 0.324 0.000 2.259 167 K HA 0.399 4.719 4.320 -0.000 0.000 0.252 167 K C -0.056 176.500 176.600 -0.073 0.000 0.936 167 K CA -0.765 55.636 56.287 0.189 0.000 0.810 167 K CB 2.093 34.637 32.500 0.075 0.000 1.143 167 K HN 0.312 nan 8.250 nan 0.000 0.427 168 E N 1.678 121.514 120.200 -0.608 0.000 2.392 168 E HA 0.109 4.459 4.350 -0.000 0.000 0.264 168 E C -0.981 175.299 176.600 -0.533 0.000 1.024 168 E CA -0.233 55.535 56.400 -1.053 0.000 0.903 168 E CB 0.913 29.850 29.700 -1.272 0.000 0.963 168 E HN 0.131 nan 8.360 nan 0.000 0.432 169 V N 3.676 123.290 119.914 -0.500 0.000 2.628 169 V HA 0.210 4.329 4.120 -0.000 0.000 0.306 169 V C -0.401 175.430 176.094 -0.439 0.000 1.045 169 V CA -0.382 61.740 62.300 -0.297 0.000 0.905 169 V CB 1.738 33.498 31.823 -0.104 0.000 0.997 169 V HN 0.812 nan 8.190 nan 0.000 0.436 170 H N 0.373 119.404 119.070 -0.065 0.000 2.521 170 H HA 0.229 4.785 4.556 -0.000 0.000 0.267 170 H C 1.286 176.590 175.328 -0.041 0.000 0.963 170 H CA 0.629 56.652 56.048 -0.041 0.000 1.175 170 H CB 0.549 30.284 29.762 -0.044 0.000 1.450 170 H HN 0.579 nan 8.280 nan 0.000 0.472 171 S N 0.029 115.763 115.700 0.057 0.000 2.560 171 S HA 0.311 4.781 4.470 -0.000 0.000 0.284 171 S C 1.362 175.931 174.600 -0.052 0.000 1.327 171 S CA 0.804 59.001 58.200 -0.004 0.000 1.055 171 S CB 0.009 63.192 63.200 -0.028 0.000 0.868 171 S HN 0.847 nan 8.310 nan 0.000 0.506 172 G N 2.523 111.289 108.800 -0.057 0.000 2.159 172 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.256 172 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.256 172 G C 0.013 174.838 174.900 -0.124 0.000 0.977 172 G CA 0.188 45.231 45.100 -0.095 0.000 0.652 172 G HN 0.941 nan 8.290 nan 0.000 0.531 173 V N -0.158 119.712 119.914 -0.073 0.000 2.532 173 V HA 0.705 4.825 4.120 -0.000 0.000 0.295 173 V C 0.368 176.478 176.094 0.027 0.000 1.041 173 V CA -0.362 61.910 62.300 -0.047 0.000 0.926 173 V CB 1.883 33.735 31.823 0.048 0.000 0.992 173 V HN 0.561 nan 8.190 nan 0.000 0.457 174 C N 3.568 122.907 119.300 0.065 0.000 2.522 174 C HA 0.652 5.112 4.460 -0.000 0.000 0.344 174 C C 0.006 175.078 174.990 0.138 0.000 1.104 174 C CA -0.174 58.894 59.018 0.083 0.000 1.317 174 C CB 0.732 28.498 27.740 0.043 0.000 1.896 174 C HN 0.983 nan 8.230 nan 0.000 0.443 175 T N 4.394 119.029 114.554 0.135 0.000 2.792 175 T HA 0.312 4.662 4.350 -0.000 0.000 0.280 175 T C -0.673 174.089 174.700 0.104 0.000 0.990 175 T CA -0.342 61.842 62.100 0.140 0.000 0.960 175 T CB 1.054 70.010 68.868 0.146 0.000 0.939 175 T HN 0.642 nan 8.240 nan 0.000 0.439 176 D N 4.890 125.351 120.400 0.102 0.000 2.648 176 D HA -0.014 4.625 4.640 -0.000 0.000 0.229 176 D C -0.942 175.409 176.300 0.085 0.000 1.119 176 D CA -1.049 53.003 54.000 0.088 0.000 0.850 176 D CB 0.918 41.777 40.800 0.097 0.000 1.169 176 D HN 0.288 nan 8.370 nan 0.000 0.489 177 P HA -0.138 nan 4.420 nan 0.000 0.215 177 P C 0.212 177.555 177.300 0.072 0.000 1.157 177 P CA 1.298 64.437 63.100 0.065 0.000 0.863 177 P CB 0.453 32.183 31.700 0.051 0.000 0.787 178 Q N -0.009 119.836 119.800 0.076 0.000 2.301 178 Q HA 0.458 4.798 4.340 -0.000 0.000 0.267 178 Q C -2.383 173.684 176.000 0.112 0.000 1.035 178 Q CA -2.435 53.417 55.803 0.083 0.000 0.856 178 Q CB 1.017 29.801 28.738 0.076 0.000 1.337 178 Q HN 0.174 nan 8.270 nan 0.000 0.450 179 P HA 0.345 nan 4.420 nan 0.000 0.278 179 P C -0.799 176.627 177.300 0.210 0.000 1.266 179 P CA -0.630 62.589 63.100 0.199 0.000 0.807 179 P CB 0.835 32.684 31.700 0.249 0.000 1.094 180 L N 0.948 122.290 121.223 0.197 0.000 2.322 180 L HA 0.356 4.696 4.340 -0.000 0.000 0.279 180 L C 0.870 177.821 176.870 0.135 0.000 1.036 180 L CA -0.407 54.521 54.840 0.147 0.000 0.807 180 L CB 0.564 42.667 42.059 0.074 0.000 1.226 180 L HN 0.268 nan 8.230 nan 0.000 0.433 181 K N 2.794 123.228 120.400 0.055 0.000 2.322 181 K HA 0.120 4.440 4.320 -0.000 0.000 0.283 181 K C 0.554 177.077 176.600 -0.129 0.000 1.042 181 K CA -0.166 56.039 56.287 -0.138 0.000 0.958 181 K CB 1.173 33.594 32.500 -0.131 0.000 0.984 181 K HN 0.569 nan 8.250 nan 0.000 0.473 182 E N 1.484 121.569 120.200 -0.192 0.000 2.051 182 E HA -0.120 4.230 4.350 -0.000 0.000 0.189 182 E C 0.049 176.575 176.600 -0.125 0.000 0.979 182 E CA 0.944 57.258 56.400 -0.143 0.000 0.803 182 E CB 0.351 29.951 29.700 -0.167 0.000 0.761 182 E HN 0.377 nan 8.360 nan 0.000 0.451 183 Q N -0.009 119.700 119.800 -0.151 0.000 2.788 183 Q HA 0.173 4.513 4.340 -0.000 0.000 0.261 183 Q C -2.193 173.739 176.000 -0.114 0.000 1.029 183 Q CA -1.624 54.107 55.803 -0.120 0.000 0.848 183 Q CB 1.221 29.884 28.738 -0.125 0.000 1.185 183 Q HN 0.131 nan 8.270 nan 0.000 0.482 184 P HA -0.086 nan 4.420 nan 0.000 0.222 184 P C 0.909 178.177 177.300 -0.054 0.000 1.147 184 P CA 0.913 63.971 63.100 -0.070 0.000 0.790 184 P CB 0.367 32.042 31.700 -0.042 0.000 0.780 185 A N -1.342 121.447 122.820 -0.052 0.000 2.206 185 A HA 0.083 4.403 4.320 -0.000 0.000 0.211 185 A C 0.869 178.425 177.584 -0.047 0.000 1.158 185 A CA 0.520 52.532 52.037 -0.041 0.000 0.761 185 A CB -0.811 18.167 19.000 -0.036 0.000 0.801 185 A HN 0.148 nan 8.150 nan 0.000 0.473 186 L N -0.093 121.090 121.223 -0.067 0.000 2.330 186 L HA 0.339 4.679 4.340 -0.000 0.000 0.271 186 L C -0.257 176.564 176.870 -0.082 0.000 1.013 186 L CA -1.072 53.724 54.840 -0.073 0.000 0.816 186 L CB 0.930 42.936 42.059 -0.089 0.000 1.287 186 L HN 0.093 nan 8.230 nan 0.000 0.435 187 N N 1.422 120.080 118.700 -0.070 0.000 2.479 187 N HA -0.030 4.710 4.740 -0.000 0.000 0.257 187 N C -0.351 175.076 175.510 -0.139 0.000 1.232 187 N CA 0.293 53.302 53.050 -0.069 0.000 0.920 187 N CB 0.541 39.003 38.487 -0.041 0.000 1.105 187 N HN 0.641 nan 8.380 nan 0.000 0.444 188 D N -0.525 119.785 120.400 -0.151 0.000 2.751 188 D HA -0.176 4.464 4.640 -0.000 0.000 0.233 188 D C -0.130 175.825 176.300 -0.575 0.000 1.149 188 D CA 0.703 54.467 54.000 -0.395 0.000 0.682 188 D CB -1.293 39.213 40.800 -0.491 0.000 1.068 188 D HN 0.430 nan 8.370 nan 0.000 0.429 189 S N -0.262 115.239 115.700 -0.332 0.000 2.558 189 S HA 0.038 4.508 4.470 -0.000 0.000 0.293 189 S C 0.861 175.184 174.600 -0.461 0.000 1.292 189 S CA -0.090 57.899 58.200 -0.351 0.000 1.063 189 S CB 0.786 63.810 63.200 -0.294 0.000 0.831 189 S HN 0.150 nan 8.310 nan 0.000 0.499 190 R N 2.076 122.356 120.500 -0.367 0.000 2.726 190 R HA 0.263 4.603 4.340 -0.000 0.000 0.272 190 R C -0.750 175.238 176.300 -0.521 0.000 1.097 190 R CA 0.074 55.996 56.100 -0.296 0.000 1.198 190 R CB 0.264 30.421 30.300 -0.237 0.000 1.114 190 R HN 0.657 nan 8.270 nan 0.000 0.550 191 Y N -1.205 118.820 120.300 -0.457 0.000 2.587 191 Y HA 0.613 5.163 4.550 -0.000 0.000 0.337 191 Y C 0.059 175.473 175.900 -0.809 0.000 1.065 191 Y CA -0.903 56.804 58.100 -0.655 0.000 1.126 191 Y CB 2.039 40.008 38.460 -0.818 0.000 1.279 191 Y HN 0.624 nan 8.280 nan 0.000 0.489 192 A N 1.499 124.202 122.820 -0.194 0.000 2.475 192 A HA 0.841 5.161 4.320 -0.000 0.000 0.301 192 A C -2.225 175.505 177.584 0.242 0.000 1.059 192 A CA -0.650 51.409 52.037 0.036 0.000 0.710 192 A CB 1.694 20.713 19.000 0.033 0.000 1.288 192 A HN 0.667 nan 8.150 nan 0.000 0.408 193 L N 1.382 122.820 121.223 0.359 0.000 2.455 193 L HA 0.751 5.090 4.340 -0.000 0.000 0.264 193 L C -0.091 176.893 176.870 0.191 0.000 0.968 193 L CA 0.183 55.196 54.840 0.288 0.000 0.827 193 L CB 2.321 44.590 42.059 0.349 0.000 1.317 193 L HN 1.012 nan 8.230 nan 0.000 0.407 194 S N 2.357 118.143 115.700 0.143 0.000 2.607 194 S HA 0.938 5.408 4.470 -0.000 0.000 0.303 194 S C -0.625 174.065 174.600 0.149 0.000 1.086 194 S CA -0.520 57.755 58.200 0.126 0.000 0.995 194 S CB 1.857 65.107 63.200 0.083 0.000 1.084 194 S HN 0.819 nan 8.310 nan 0.000 0.507 195 S N -0.009 115.814 115.700 0.205 0.000 2.556 195 S HA 0.686 5.156 4.470 -0.000 0.000 0.271 195 S C -1.673 173.164 174.600 0.395 0.000 1.135 195 S CA -0.854 57.535 58.200 0.315 0.000 0.858 195 S CB 1.266 64.699 63.200 0.388 0.000 1.114 195 S HN 0.793 nan 8.310 nan 0.000 0.468 196 R N 1.658 122.329 120.500 0.286 0.000 2.513 196 R HA 0.630 4.970 4.340 -0.000 0.000 0.301 196 R C -1.503 174.664 176.300 -0.222 0.000 0.968 196 R CA -0.614 55.525 56.100 0.064 0.000 0.872 196 R CB 1.751 32.050 30.300 -0.003 0.000 1.177 196 R HN 0.463 nan 8.270 nan 0.000 0.444 197 L N 2.625 123.455 121.223 -0.655 0.000 2.305 197 L HA 0.531 4.871 4.340 -0.000 0.000 0.284 197 L C -0.844 175.726 176.870 -0.500 0.000 1.013 197 L CA -0.299 54.023 54.840 -0.863 0.000 0.819 197 L CB 1.258 42.288 42.059 -1.715 0.000 1.227 197 L HN 0.548 nan 8.230 nan 0.000 0.417 198 R N 4.818 125.133 120.500 -0.309 0.000 2.343 198 R HA 0.762 5.102 4.340 -0.000 0.000 0.320 198 R C -1.091 175.126 176.300 -0.139 0.000 0.956 198 R CA -0.566 55.411 56.100 -0.205 0.000 0.836 198 R CB 1.279 31.494 30.300 -0.141 0.000 1.151 198 R HN 0.657 nan 8.270 nan 0.000 0.450 199 V N 0.706 120.572 119.914 -0.081 0.000 3.181 199 V HA 0.653 4.773 4.120 -0.000 0.000 0.314 199 V C -0.081 176.054 176.094 0.068 0.000 1.173 199 V CA -0.957 61.359 62.300 0.025 0.000 1.052 199 V CB 1.707 33.686 31.823 0.260 0.000 1.123 199 V HN 0.833 nan 8.190 nan 0.000 0.454 200 S N 0.710 116.479 115.700 0.114 0.000 2.565 200 S HA 0.560 5.030 4.470 -0.000 0.000 0.276 200 S C 1.346 176.082 174.600 0.228 0.000 1.326 200 S CA 0.069 58.348 58.200 0.132 0.000 1.045 200 S CB 1.035 64.300 63.200 0.109 0.000 0.918 200 S HN 1.948 nan 8.310 nan 0.000 0.505 201 A N 3.005 125.929 122.820 0.173 0.000 1.915 201 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 201 A C 2.494 180.234 177.584 0.260 0.000 1.198 201 A CA 2.669 54.835 52.037 0.216 0.000 0.647 201 A CB -2.170 16.919 19.000 0.148 0.000 0.825 201 A HN 1.374 nan 8.150 nan 0.000 0.456 202 T N -4.020 110.658 114.554 0.207 0.000 2.962 202 T HA -0.083 4.267 4.350 -0.000 0.000 0.270 202 T C 1.645 176.478 174.700 0.222 0.000 1.088 202 T CA 1.376 63.581 62.100 0.174 0.000 1.127 202 T CB -0.450 68.498 68.868 0.133 0.000 0.883 202 T HN 0.365 nan 8.240 nan 0.000 0.493 203 F N 0.354 120.399 119.950 0.160 0.000 2.163 203 F HA 0.126 4.653 4.527 -0.000 0.000 0.297 203 F C 2.271 178.269 175.800 0.330 0.000 1.094 203 F CA 0.977 59.102 58.000 0.208 0.000 1.290 203 F CB -0.190 38.937 39.000 0.212 0.000 1.017 203 F HN 0.280 nan 8.300 nan 0.000 0.483 204 W N 1.302 122.749 121.300 0.245 0.000 2.402 204 W HA -0.157 4.503 4.660 -0.000 0.000 0.286 204 W C 1.329 177.892 176.519 0.073 0.000 1.221 204 W CA 1.140 58.549 57.345 0.106 0.000 1.257 204 W CB -0.379 29.062 29.460 -0.032 0.000 1.120 204 W HN 0.140 nan 8.180 nan 0.000 0.551 205 Q N 0.448 120.193 119.800 -0.092 0.000 2.444 205 Q HA -0.071 4.269 4.340 -0.000 0.000 0.206 205 Q C 0.310 176.200 176.000 -0.183 0.000 0.948 205 Q CA 0.144 55.828 55.803 -0.198 0.000 0.946 205 Q CB -0.235 28.499 28.738 -0.006 0.000 1.027 205 Q HN -0.018 nan 8.270 nan 0.000 0.513 206 N N 1.335 119.930 118.700 -0.174 0.000 2.420 206 N HA 0.060 4.799 4.740 -0.000 0.000 0.249 206 N C -1.934 173.484 175.510 -0.153 0.000 1.033 206 N CA -2.054 50.909 53.050 -0.145 0.000 0.944 206 N CB 1.223 39.617 38.487 -0.155 0.000 1.113 206 N HN -0.073 nan 8.380 nan 0.000 0.502 207 P HA -0.083 nan 4.420 nan 0.000 0.225 207 P C 0.560 177.892 177.300 0.054 0.000 1.148 207 P CA 0.902 63.968 63.100 -0.058 0.000 0.779 207 P CB 0.408 32.061 31.700 -0.078 0.000 0.780 208 R N -1.014 119.496 120.500 0.017 0.000 2.316 208 R HA 0.065 4.405 4.340 -0.000 0.000 0.202 208 R C 0.521 176.880 176.300 0.098 0.000 1.029 208 R CA 0.234 56.378 56.100 0.074 0.000 1.018 208 R CB -0.378 29.927 30.300 0.009 0.000 0.888 208 R HN 0.226 nan 8.270 nan 0.000 0.471 209 N N 0.935 119.627 118.700 -0.014 0.000 2.438 209 N HA 0.041 4.781 4.740 -0.000 0.000 0.282 209 N C -1.181 174.189 175.510 -0.234 0.000 1.037 209 N CA -0.050 52.848 53.050 -0.253 0.000 0.942 209 N CB 1.132 39.255 38.487 -0.607 0.000 1.136 209 N HN 0.148 nan 8.380 nan 0.000 0.481 210 H N 2.784 121.488 119.070 -0.609 0.000 2.466 210 H HA 0.353 4.909 4.556 -0.000 0.000 0.338 210 H C -1.219 173.730 175.328 -0.632 0.000 1.091 210 H CA -0.410 55.179 56.048 -0.766 0.000 1.207 210 H CB 0.593 29.754 29.762 -1.001 0.000 1.466 210 H HN 0.331 nan 8.280 nan 0.000 0.493 211 F N 4.196 123.810 119.950 -0.560 0.000 2.477 211 F HA 0.417 4.944 4.527 -0.000 0.000 0.335 211 F C 0.358 176.014 175.800 -0.241 0.000 1.130 211 F CA -0.758 57.163 58.000 -0.133 0.000 0.948 211 F CB 1.539 40.635 39.000 0.159 0.000 1.154 211 F HN 0.346 nan 8.300 nan 0.000 0.439 212 R N 2.323 122.915 120.500 0.154 0.000 2.534 212 R HA 0.650 4.990 4.340 -0.000 0.000 0.301 212 R C -1.535 174.833 176.300 0.113 0.000 0.961 212 R CA -0.543 55.606 56.100 0.082 0.000 0.871 212 R CB 1.603 31.943 30.300 0.067 0.000 1.170 212 R HN 0.869 nan 8.270 nan 0.000 0.446 213 c N 4.276 122.755 118.600 -0.201 0.000 2.285 213 c HA 0.380 4.949 4.570 -0.000 0.000 0.335 213 c C -0.273 173.653 174.090 -0.274 0.000 1.267 213 c CA -0.211 55.767 56.329 -0.586 0.000 1.762 213 c CB 0.630 42.598 42.510 -0.902 0.000 2.365 213 c HN 0.861 nan 8.230 nan 0.000 0.527 214 Q N 4.235 123.938 119.800 -0.163 0.000 2.316 214 Q HA 0.683 5.023 4.340 -0.000 0.000 0.264 214 Q C -1.527 174.419 176.000 -0.090 0.000 0.987 214 Q CA -0.466 55.283 55.803 -0.090 0.000 0.852 214 Q CB 1.728 30.463 28.738 -0.004 0.000 1.287 214 Q HN 0.704 nan 8.270 nan 0.000 0.448 215 V N 4.090 123.940 119.914 -0.105 0.000 2.376 215 V HA 0.176 4.296 4.120 -0.000 0.000 0.287 215 V C -0.608 175.425 176.094 -0.101 0.000 1.015 215 V CA -0.772 61.466 62.300 -0.104 0.000 0.834 215 V CB 1.483 33.229 31.823 -0.129 0.000 1.001 215 V HN 0.755 nan 8.190 nan 0.000 0.428 216 Q N 4.145 123.884 119.800 -0.101 0.000 2.296 216 Q HA 0.345 4.685 4.340 -0.000 0.000 0.263 216 Q C -1.119 174.725 176.000 -0.260 0.000 1.026 216 Q CA 0.110 55.790 55.803 -0.205 0.000 0.912 216 Q CB 0.714 29.326 28.738 -0.210 0.000 1.198 216 Q HN 0.579 nan 8.270 nan 0.000 0.407 217 F N 4.855 124.551 119.950 -0.423 0.000 2.404 217 F HA 0.450 4.977 4.527 -0.000 0.000 0.339 217 F C -1.502 173.992 175.800 -0.510 0.000 1.105 217 F CA -0.853 56.931 58.000 -0.360 0.000 1.087 217 F CB 0.717 39.593 39.000 -0.207 0.000 1.143 217 F HN 0.528 nan 8.300 nan 0.000 0.491 218 Y N 4.879 124.574 120.300 -1.009 0.000 2.334 218 Y HA 0.602 5.152 4.550 -0.000 0.000 0.336 218 Y C 0.579 175.762 175.900 -1.195 0.000 0.960 218 Y CA -0.191 57.399 58.100 -0.850 0.000 1.164 218 Y CB 1.401 39.485 38.460 -0.626 0.000 1.155 218 Y HN 0.780 nan 8.280 nan 0.000 0.478 219 G N 1.727 110.104 108.800 -0.706 0.000 3.340 219 G HA2 0.452 4.412 3.960 -0.000 0.000 0.176 219 G HA3 0.452 4.412 3.960 -0.000 0.000 0.176 219 G C -1.195 173.633 174.900 -0.120 0.000 1.103 219 G CA -0.757 44.100 45.100 -0.405 0.000 0.779 219 G HN 0.243 nan 8.290 nan 0.000 0.673 220 L N 1.393 122.580 121.223 -0.059 0.000 2.453 220 L HA 0.446 4.786 4.340 -0.000 0.000 0.261 220 L C 1.337 178.179 176.870 -0.046 0.000 1.179 220 L CA -0.234 54.579 54.840 -0.044 0.000 0.813 220 L CB 1.266 43.282 42.059 -0.071 0.000 1.110 220 L HN 0.654 nan 8.230 nan 0.000 0.466 221 S N 0.337 116.024 115.700 -0.021 0.000 2.713 221 S HA 0.313 4.783 4.470 -0.000 0.000 0.277 221 S C 0.731 175.326 174.600 -0.008 0.000 1.168 221 S CA -0.471 57.722 58.200 -0.012 0.000 0.994 221 S CB 0.799 64.003 63.200 0.006 0.000 1.054 221 S HN 0.516 nan 8.310 nan 0.000 0.555 222 E N 0.331 120.531 120.200 -0.000 0.000 2.482 222 E HA 0.056 4.406 4.350 -0.000 0.000 0.196 222 E C 1.259 177.872 176.600 0.023 0.000 1.047 222 E CA 0.614 57.018 56.400 0.006 0.000 0.869 222 E CB -0.314 29.390 29.700 0.006 0.000 0.836 222 E HN 0.574 nan 8.360 nan 0.000 0.520 223 N N 0.766 119.481 118.700 0.025 0.000 2.354 223 N HA -0.063 4.676 4.740 -0.000 0.000 0.179 223 N C -0.272 175.265 175.510 0.044 0.000 1.021 223 N CA 0.536 53.605 53.050 0.031 0.000 0.887 223 N CB 0.029 38.532 38.487 0.026 0.000 0.974 223 N HN 0.216 nan 8.380 nan 0.000 0.437 224 D N 2.010 122.442 120.400 0.053 0.000 2.382 224 D HA 0.053 4.693 4.640 -0.000 0.000 0.245 224 D C 0.276 176.650 176.300 0.125 0.000 1.120 224 D CA 0.315 54.364 54.000 0.083 0.000 0.890 224 D CB 1.243 42.098 40.800 0.092 0.000 1.201 224 D HN 0.090 nan 8.370 nan 0.000 0.433 225 E N 0.933 121.210 120.200 0.127 0.000 2.384 225 E HA 0.045 4.395 4.350 -0.000 0.000 0.266 225 E C -0.593 176.168 176.600 0.268 0.000 1.012 225 E CA 0.172 56.657 56.400 0.142 0.000 0.901 225 E CB 1.139 30.884 29.700 0.075 0.000 0.967 225 E HN 0.385 nan 8.360 nan 0.000 0.435 226 W N 3.919 125.219 121.300 -0.001 0.000 2.687 226 W HA 0.112 4.772 4.660 -0.000 0.000 0.328 226 W C -0.233 176.284 176.519 -0.004 0.000 1.012 226 W CA -0.553 56.790 57.345 -0.004 0.000 1.262 226 W CB 1.556 31.014 29.460 -0.003 0.000 1.331 226 W HN 0.575 nan 8.180 nan 0.000 0.433 227 T N -0.191 114.109 114.554 -0.425 0.000 3.085 227 T HA 0.159 4.509 4.350 -0.000 0.000 0.264 227 T C 0.437 174.896 174.700 -0.402 0.000 1.019 227 T CA 0.015 61.937 62.100 -0.297 0.000 0.910 227 T CB 0.570 69.315 68.868 -0.205 0.000 1.059 227 T HN 0.250 nan 8.240 nan 0.000 0.542 228 Q N 1.547 120.870 119.800 -0.796 0.000 2.237 228 Q HA 0.324 4.664 4.340 -0.000 0.000 0.219 228 Q C 0.528 176.445 176.000 -0.139 0.000 0.999 228 Q CA -0.443 55.036 55.803 -0.539 0.000 0.959 228 Q CB 0.890 29.142 28.738 -0.810 0.000 1.173 228 Q HN 0.229 nan 8.270 nan 0.000 0.527 229 D N 0.821 121.209 120.400 -0.020 0.000 2.084 229 D HA -0.080 4.560 4.640 -0.000 0.000 0.199 229 D C 0.317 176.720 176.300 0.172 0.000 0.981 229 D CA 0.844 54.885 54.000 0.068 0.000 0.841 229 D CB 0.035 40.864 40.800 0.048 0.000 0.997 229 D HN 0.466 nan 8.370 nan 0.000 0.454 230 R N 1.451 122.083 120.500 0.220 0.000 2.697 230 R HA 0.291 4.631 4.340 -0.000 0.000 0.265 230 R C 0.122 176.612 176.300 0.316 0.000 1.009 230 R CA -0.255 55.994 56.100 0.249 0.000 1.099 230 R CB 0.115 30.573 30.300 0.262 0.000 0.965 230 R HN -0.073 nan 8.270 nan 0.000 0.428 231 A N 2.625 125.534 122.820 0.149 0.000 2.567 231 A HA -0.024 4.296 4.320 -0.000 0.000 0.240 231 A C 0.269 177.751 177.584 -0.170 0.000 1.053 231 A CA -0.066 51.995 52.037 0.039 0.000 0.755 231 A CB 0.052 19.052 19.000 -0.000 0.000 0.978 231 A HN 0.777 nan 8.150 nan 0.000 0.507 232 K N 3.507 123.668 120.400 -0.399 0.000 2.504 232 K HA 0.018 4.338 4.320 -0.000 0.000 0.278 232 K C -1.936 174.277 176.600 -0.645 0.000 1.025 232 K CA -0.672 55.021 56.287 -0.990 0.000 1.093 232 K CB 0.403 32.554 32.500 -0.581 0.000 0.873 232 K HN 0.459 nan 8.250 nan 0.000 0.483 233 P HA 0.016 nan 4.420 nan 0.000 0.218 233 P C -0.290 176.954 177.300 -0.093 0.000 1.793 233 P CA -0.300 62.606 63.100 -0.324 0.000 0.941 233 P CB -0.300 31.200 31.700 -0.333 0.000 1.919 234 V N -1.629 118.217 119.914 -0.113 0.000 3.185 234 V HA 0.271 4.391 4.120 -0.000 0.000 0.305 234 V C 0.750 176.861 176.094 0.029 0.000 1.090 234 V CA -0.373 61.892 62.300 -0.058 0.000 1.107 234 V CB -0.604 31.168 31.823 -0.084 0.000 1.061 234 V HN 0.120 nan 8.190 nan 0.000 0.480 235 T N 4.359 118.869 114.554 -0.073 0.000 2.891 235 T HA 0.316 4.666 4.350 -0.000 0.000 0.296 235 T C 0.021 174.663 174.700 -0.096 0.000 1.025 235 T CA 0.696 62.696 62.100 -0.166 0.000 1.149 235 T CB -0.473 68.288 68.868 -0.179 0.000 1.007 235 T HN 1.090 nan 8.240 nan 0.000 0.528 236 Q N 1.962 121.708 119.800 -0.090 0.000 2.702 236 Q HA 0.538 4.878 4.340 -0.000 0.000 0.289 236 Q C -1.868 174.079 176.000 -0.088 0.000 0.923 236 Q CA -1.016 54.750 55.803 -0.062 0.000 0.787 236 Q CB 1.063 29.802 28.738 0.001 0.000 1.476 236 Q HN 0.523 nan 8.270 nan 0.000 0.402 237 I N 1.809 122.321 120.570 -0.097 0.000 2.339 237 I HA 0.455 4.625 4.170 -0.000 0.000 0.290 237 I C -0.847 175.215 176.117 -0.092 0.000 0.994 237 I CA -1.128 60.106 61.300 -0.109 0.000 1.191 237 I CB 1.912 39.831 38.000 -0.134 0.000 1.343 237 I HN 0.398 nan 8.210 nan 0.000 0.458 238 V N 5.425 125.286 119.914 -0.088 0.000 2.459 238 V HA 0.478 4.598 4.120 -0.000 0.000 0.295 238 V C -0.040 175.997 176.094 -0.096 0.000 1.029 238 V CA -0.323 61.927 62.300 -0.083 0.000 0.874 238 V CB 1.797 33.575 31.823 -0.074 0.000 0.985 238 V HN 0.745 nan 8.190 nan 0.000 0.438 239 S N 2.261 117.907 115.700 -0.090 0.000 2.600 239 S HA 0.942 5.412 4.470 -0.000 0.000 0.300 239 S C -0.342 174.215 174.600 -0.072 0.000 1.087 239 S CA -0.444 57.696 58.200 -0.099 0.000 0.965 239 S CB 2.054 65.187 63.200 -0.112 0.000 1.089 239 S HN 1.123 nan 8.310 nan 0.000 0.496 240 A N 1.620 124.392 122.820 -0.080 0.000 2.475 240 A HA 0.822 5.142 4.320 -0.000 0.000 0.301 240 A C -0.990 176.566 177.584 -0.047 0.000 1.059 240 A CA -0.783 51.221 52.037 -0.054 0.000 0.710 240 A CB 1.351 20.315 19.000 -0.061 0.000 1.288 240 A HN 0.826 nan 8.150 nan 0.000 0.408 241 E N 0.289 120.478 120.200 -0.017 0.000 2.416 241 E HA 0.819 5.169 4.350 -0.000 0.000 0.273 241 E C -0.873 175.728 176.600 0.002 0.000 0.935 241 E CA -1.023 55.343 56.400 -0.056 0.000 0.784 241 E CB 2.241 31.871 29.700 -0.117 0.000 1.301 241 E HN 1.422 nan 8.360 nan 0.000 0.454 242 A N 0.928 123.731 122.820 -0.029 0.000 2.547 242 A HA 0.543 4.862 4.320 -0.000 0.000 0.297 242 A C -2.120 175.546 177.584 0.136 0.000 1.056 242 A CA -0.884 51.248 52.037 0.159 0.000 0.688 242 A CB 0.719 19.898 19.000 0.299 0.000 1.282 242 A HN 0.571 nan 8.150 nan 0.000 0.400 243 W N 1.239 122.652 121.300 0.189 0.000 2.375 243 W HA 0.543 5.203 4.660 -0.000 0.000 0.336 243 W C 1.081 177.532 176.519 -0.114 0.000 1.160 243 W CA 0.625 58.044 57.345 0.124 0.000 1.266 243 W CB 1.180 30.678 29.460 0.063 0.000 1.195 243 W HN 1.077 nan 8.180 nan 0.000 0.599 244 G N 1.574 110.407 108.800 0.055 0.000 2.647 244 G HA2 0.262 4.222 3.960 -0.000 0.000 0.234 244 G HA3 0.262 4.222 3.960 -0.000 0.000 0.234 244 G C -0.793 173.748 174.900 -0.597 0.000 1.252 244 G CA -0.448 44.312 45.100 -0.565 0.000 0.846 244 G HN 0.526 nan 8.290 nan 0.000 0.589 245 R N 0.942 120.901 120.500 -0.902 0.000 2.569 245 R HA 0.437 4.777 4.340 -0.000 0.000 0.293 245 R C 0.920 177.037 176.300 -0.307 0.000 1.186 245 R CA -0.125 55.693 56.100 -0.469 0.000 0.956 245 R CB 0.980 31.084 30.300 -0.328 0.000 1.196 245 R HN 0.583 nan 8.270 nan 0.000 0.444 246 A N 2.909 125.629 122.820 -0.167 0.000 1.877 246 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 246 A C 0.391 177.960 177.584 -0.026 0.000 1.186 246 A CA 1.548 53.538 52.037 -0.078 0.000 0.620 246 A CB 0.021 18.988 19.000 -0.055 0.000 0.822 246 A HN 0.719 nan 8.150 nan 0.000 0.443 247 D N 0.000 120.387 120.400 -0.022 0.000 6.856 247 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 247 D CA 0.000 54.011 54.000 0.018 0.000 0.868 247 D CB 0.000 40.818 40.800 0.029 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683