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 1s5v_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFTGSIVAIV TPMDEKGNVC RASLKKLIDY HVASGTSAIV SVGTTGESAT DATA SEQUENCE LNHDEHADVV MMTLDLADGR IPVIAGTGAN ATAEAISLTQ RFNDSGIVGC DATA SEQUENCE LTVTPYFNRP SQEGLYQHFK AIAEHTDLPQ ILYNVPSRTG CDLLPETVGR DATA SEQUENCE LAKVKNIIGI KEATGNLTRV NQIKELVSDD FVLLSGDDAS ALDFMQLGGH DATA SEQUENCE GVISVTANVA ARDMAQMCKL AAEGHFAEAR VINQRLMPLH NKLFVEPNPI DATA SEQUENCE PVKWACKELG LVATDTLRLP MTPITDSGRE TVRAALKHAG LL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.805 176.300 -0.824 0.000 1.140 1 M CA 0.000 54.908 55.300 -0.653 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 F N 2.282 122.189 119.950 -0.071 0.000 2.817 2 F HA 0.517 5.044 4.527 0.000 0.000 0.319 2 F C 0.956 176.717 175.800 -0.065 0.000 1.136 2 F CA 0.267 58.217 58.000 -0.085 0.000 1.177 2 F CB 0.466 39.397 39.000 -0.116 0.000 1.088 2 F HN 0.669 nan 8.300 nan 0.000 0.520 3 T N -2.569 112.020 114.554 0.058 0.000 2.905 3 T HA 0.853 5.203 4.350 0.000 0.000 0.283 3 T C 0.586 175.305 174.700 0.031 0.000 1.031 3 T CA -0.163 61.980 62.100 0.070 0.000 1.002 3 T CB 1.678 70.590 68.868 0.073 0.000 1.200 3 T HN 0.698 nan 8.240 nan 0.000 0.560 4 G N 0.640 109.468 108.800 0.046 0.000 2.542 4 G HA2 -0.090 3.870 3.960 0.000 0.000 0.235 4 G HA3 -0.090 3.870 3.960 0.000 0.000 0.235 4 G C 0.019 174.924 174.900 0.009 0.000 1.286 4 G CA -0.086 45.028 45.100 0.023 0.000 0.904 4 G HN 1.620 nan 8.290 nan 0.000 0.577 5 S N 0.076 115.774 115.700 -0.004 0.000 2.416 5 S HA 0.606 5.076 4.470 0.000 0.000 0.287 5 S C 0.336 174.909 174.600 -0.044 0.000 1.139 5 S CA -0.526 57.666 58.200 -0.014 0.000 1.058 5 S CB -0.518 62.683 63.200 0.002 0.000 0.967 5 S HN 0.631 nan 8.310 nan 0.000 0.495 6 I N 5.101 125.636 120.570 -0.058 0.000 2.354 6 I HA 0.364 4.534 4.170 0.000 0.000 0.292 6 I C -0.015 176.035 176.117 -0.113 0.000 0.989 6 I CA -0.859 60.387 61.300 -0.090 0.000 1.188 6 I CB 1.824 39.781 38.000 -0.072 0.000 1.342 6 I HN 0.305 nan 8.210 nan 0.000 0.457 7 V N 6.769 126.576 119.914 -0.178 0.000 2.432 7 V HA 0.519 4.639 4.120 0.000 0.000 0.275 7 V C 0.588 176.587 176.094 -0.159 0.000 1.043 7 V CA -0.367 61.813 62.300 -0.199 0.000 0.925 7 V CB 1.410 32.971 31.823 -0.438 0.000 0.985 7 V HN 0.841 nan 8.190 nan 0.000 0.466 8 A N 7.939 130.699 122.820 -0.102 0.000 2.805 8 A HA 0.392 4.712 4.320 0.000 0.000 0.301 8 A C 0.111 177.661 177.584 -0.057 0.000 1.557 8 A CA -0.173 51.814 52.037 -0.082 0.000 1.254 8 A CB -0.522 18.438 19.000 -0.066 0.000 1.114 8 A HN 0.920 nan 8.150 nan 0.000 0.553 9 I N 3.485 124.014 120.570 -0.068 0.000 2.588 9 I HA 0.158 4.328 4.170 0.000 0.000 0.283 9 I C 0.719 176.834 176.117 -0.002 0.000 1.119 9 I CA -0.273 61.014 61.300 -0.022 0.000 1.419 9 I CB 1.140 39.128 38.000 -0.020 0.000 1.394 9 I HN 0.563 nan 8.210 nan 0.000 0.562 10 V N 3.691 123.617 119.914 0.020 0.000 2.999 10 V HA 0.130 4.250 4.120 0.000 0.000 0.307 10 V C 0.315 176.414 176.094 0.008 0.000 1.084 10 V CA -0.306 61.999 62.300 0.008 0.000 1.155 10 V CB 0.616 32.444 31.823 0.009 0.000 0.975 10 V HN 0.771 nan 8.190 nan 0.000 0.490 11 T N 6.219 120.772 114.554 -0.001 0.000 2.891 11 T HA 0.360 4.710 4.350 0.000 0.000 0.315 11 T C -2.324 172.379 174.700 0.005 0.000 1.054 11 T CA -0.659 61.443 62.100 0.003 0.000 0.958 11 T CB 0.462 69.327 68.868 -0.005 0.000 1.008 11 T HN 0.806 nan 8.240 nan 0.000 0.521 12 P HA 0.268 nan 4.420 nan 0.000 0.271 12 P C -0.640 176.662 177.300 0.003 0.000 1.216 12 P CA -0.266 62.834 63.100 0.000 0.000 0.771 12 P CB 0.719 32.416 31.700 -0.004 0.000 0.864 13 M N 1.686 121.287 119.600 0.001 0.000 2.644 13 M HA 0.297 4.777 4.480 0.000 0.000 0.304 13 M C 0.354 176.656 176.300 0.002 0.000 1.215 13 M CA -0.771 54.532 55.300 0.005 0.000 0.871 13 M CB 1.771 34.376 32.600 0.007 0.000 1.740 13 M HN 0.306 nan 8.290 nan 0.000 0.464 14 D N -0.389 120.013 120.400 0.004 0.000 2.478 14 D HA 0.114 4.754 4.640 0.000 0.000 0.269 14 D C 0.671 176.974 176.300 0.005 0.000 1.232 14 D CA -0.399 53.602 54.000 0.003 0.000 1.059 14 D CB 0.253 41.055 40.800 0.004 0.000 1.104 14 D HN 0.410 nan 8.370 nan 0.000 0.566 15 E N -1.308 118.895 120.200 0.005 0.000 2.209 15 E HA -0.147 4.203 4.350 0.000 0.000 0.196 15 E C 1.410 178.014 176.600 0.008 0.000 0.993 15 E CA 1.299 57.704 56.400 0.008 0.000 0.819 15 E CB -0.411 29.293 29.700 0.007 0.000 0.745 15 E HN 0.453 nan 8.360 nan 0.000 0.477 16 K N -1.416 118.988 120.400 0.007 0.000 2.404 16 K HA 0.218 4.538 4.320 0.000 0.000 0.194 16 K C 1.292 177.897 176.600 0.008 0.000 1.023 16 K CA 0.501 56.793 56.287 0.007 0.000 1.094 16 K CB 0.899 33.403 32.500 0.007 0.000 0.841 16 K HN 0.326 nan 8.250 nan 0.000 0.523 17 G N 1.659 110.464 108.800 0.008 0.000 2.141 17 G HA2 -0.237 3.723 3.960 0.000 0.000 0.231 17 G HA3 -0.237 3.723 3.960 0.000 0.000 0.231 17 G C -0.499 174.408 174.900 0.011 0.000 0.984 17 G CA -0.306 44.800 45.100 0.009 0.000 0.660 17 G HN 0.374 nan 8.290 nan 0.000 0.525 18 N N -0.633 118.075 118.700 0.012 0.000 2.487 18 N HA 0.506 5.246 4.740 0.000 0.000 0.292 18 N C 0.307 175.827 175.510 0.016 0.000 1.108 18 N CA -0.346 52.713 53.050 0.016 0.000 0.956 18 N CB 2.519 41.015 38.487 0.015 0.000 1.176 18 N HN 0.220 nan 8.380 nan 0.000 0.484 19 V N 1.783 121.710 119.914 0.021 0.000 2.644 19 V HA -0.103 4.017 4.120 0.000 0.000 0.305 19 V C -0.164 175.940 176.094 0.016 0.000 1.053 19 V CA 0.041 62.354 62.300 0.021 0.000 1.186 19 V CB -0.016 31.825 31.823 0.030 0.000 0.895 19 V HN 0.835 nan 8.190 nan 0.000 0.490 20 C N 8.043 127.350 119.300 0.012 0.000 2.203 20 C HA 0.418 4.878 4.460 0.000 0.000 0.325 20 C C 1.661 176.657 174.990 0.009 0.000 1.156 20 C CA -0.522 58.501 59.018 0.007 0.000 1.597 20 C CB -0.549 27.191 27.740 0.000 0.000 2.148 20 C HN 1.130 nan 8.230 nan 0.000 0.472 21 R N 3.683 124.190 120.500 0.012 0.000 2.091 21 R HA -0.133 4.207 4.340 0.000 0.000 0.238 21 R C 2.079 178.385 176.300 0.010 0.000 1.136 21 R CA 2.143 58.252 56.100 0.015 0.000 0.959 21 R CB -0.084 30.225 30.300 0.015 0.000 0.856 21 R HN 0.857 nan 8.270 nan 0.000 0.437 22 A N -0.199 122.623 122.820 0.004 0.000 1.898 22 A HA -0.105 4.215 4.320 0.000 0.000 0.216 22 A C 2.171 179.752 177.584 -0.006 0.000 1.181 22 A CA 1.811 53.847 52.037 -0.001 0.000 0.620 22 A CB -0.430 18.566 19.000 -0.006 0.000 0.819 22 A HN 0.410 nan 8.150 nan 0.000 0.442 23 S N -0.501 115.193 115.700 -0.010 0.000 2.383 23 S HA -0.099 4.371 4.470 0.000 0.000 0.227 23 S C 1.807 176.404 174.600 -0.005 0.000 1.026 23 S CA 1.259 59.448 58.200 -0.018 0.000 0.981 23 S CB -0.345 62.841 63.200 -0.024 0.000 0.818 23 S HN 0.466 nan 8.310 nan 0.000 0.472 24 L N 2.334 123.563 121.223 0.009 0.000 2.093 24 L HA 0.034 4.374 4.340 0.000 0.000 0.208 24 L C 2.109 178.999 176.870 0.034 0.000 1.085 24 L CA 1.777 56.633 54.840 0.026 0.000 0.755 24 L CB -0.578 41.499 42.059 0.029 0.000 0.904 24 L HN 0.159 nan 8.230 nan 0.000 0.435 25 K N -0.411 120.003 120.400 0.023 0.000 2.057 25 K HA -0.248 4.072 4.320 0.000 0.000 0.206 25 K C 2.307 178.921 176.600 0.024 0.000 1.050 25 K CA 1.600 57.902 56.287 0.024 0.000 0.935 25 K CB -0.125 32.383 32.500 0.015 0.000 0.715 25 K HN 0.269 nan 8.250 nan 0.000 0.439 26 K N 0.649 121.054 120.400 0.008 0.000 2.063 26 K HA -0.114 4.206 4.320 0.000 0.000 0.208 26 K C 2.129 178.736 176.600 0.011 0.000 1.048 26 K CA 1.426 57.710 56.287 -0.005 0.000 0.928 26 K CB -0.050 32.426 32.500 -0.040 0.000 0.713 26 K HN 0.165 nan 8.250 nan 0.000 0.442 27 L N 0.371 121.608 121.223 0.024 0.000 2.056 27 L HA -0.162 4.178 4.340 0.000 0.000 0.207 27 L C 2.296 179.257 176.870 0.150 0.000 1.078 27 L CA 1.018 55.899 54.840 0.068 0.000 0.749 27 L CB -0.323 41.802 42.059 0.110 0.000 0.901 27 L HN 0.212 nan 8.230 nan 0.000 0.433 28 I N -0.314 120.340 120.570 0.139 0.000 2.202 28 I HA -0.264 3.906 4.170 0.000 0.000 0.242 28 I C 2.124 178.297 176.117 0.094 0.000 1.091 28 I CA 1.079 62.466 61.300 0.145 0.000 1.368 28 I CB -0.375 37.679 38.000 0.090 0.000 1.058 28 I HN 0.228 nan 8.210 nan 0.000 0.410 29 D N 0.206 120.643 120.400 0.062 0.000 2.149 29 D HA -0.259 4.381 4.640 0.000 0.000 0.198 29 D C 1.915 178.239 176.300 0.040 0.000 0.990 29 D CA 1.489 55.514 54.000 0.041 0.000 0.839 29 D CB -0.340 40.480 40.800 0.033 0.000 0.948 29 D HN 0.411 nan 8.370 nan 0.000 0.460 30 Y N 1.217 121.449 120.300 -0.113 0.000 2.200 30 Y HA -0.206 4.344 4.550 0.000 0.000 0.290 30 Y C 2.313 178.078 175.900 -0.226 0.000 1.137 30 Y CA 1.636 59.620 58.100 -0.193 0.000 1.163 30 Y CB -0.291 38.001 38.460 -0.280 0.000 0.988 30 Y HN 0.094 nan 8.280 nan 0.000 0.518 31 H N -1.104 117.893 119.070 -0.121 0.000 2.428 31 H HA -0.078 4.478 4.556 0.000 0.000 0.296 31 H C 2.513 177.747 175.328 -0.157 0.000 1.062 31 H CA 1.596 57.518 56.048 -0.209 0.000 1.350 31 H CB -0.489 29.226 29.762 -0.079 0.000 1.403 31 H HN 0.340 nan 8.280 nan 0.000 0.533 32 V N 1.127 121.041 119.914 0.001 0.000 2.295 32 V HA -0.205 3.915 4.120 0.000 0.000 0.246 32 V C 2.733 178.795 176.094 -0.054 0.000 1.049 32 V CA 1.648 63.937 62.300 -0.018 0.000 1.024 32 V CB -0.912 30.909 31.823 -0.004 0.000 0.648 32 V HN 0.445 nan 8.190 nan 0.000 0.447 33 A N -0.835 121.939 122.820 -0.077 0.000 2.066 33 A HA -0.083 4.237 4.320 0.000 0.000 0.218 33 A C 2.230 179.741 177.584 -0.122 0.000 1.157 33 A CA 1.621 53.611 52.037 -0.079 0.000 0.670 33 A CB -0.285 18.685 19.000 -0.050 0.000 0.804 33 A HN 0.506 nan 8.150 nan 0.000 0.453 34 S N -1.559 114.012 115.700 -0.215 0.000 2.556 34 S HA 0.384 4.854 4.470 0.000 0.000 0.216 34 S C 1.294 175.814 174.600 -0.134 0.000 0.970 34 S CA 0.580 58.638 58.200 -0.238 0.000 0.912 34 S CB 0.277 63.171 63.200 -0.509 0.000 0.790 34 S HN 1.525 nan 8.310 nan 0.000 0.504 35 G N 2.021 110.765 108.800 -0.093 0.000 2.143 35 G HA2 -0.256 3.704 3.960 0.000 0.000 0.249 35 G HA3 -0.256 3.704 3.960 0.000 0.000 0.249 35 G C 0.127 174.999 174.900 -0.046 0.000 0.981 35 G CA 0.164 45.230 45.100 -0.057 0.000 0.665 35 G HN 0.453 nan 8.290 nan 0.000 0.528 36 T N 1.172 115.702 114.554 -0.040 0.000 2.934 36 T HA 0.363 4.713 4.350 0.000 0.000 0.306 36 T C 1.707 176.374 174.700 -0.056 0.000 1.042 36 T CA 0.652 62.732 62.100 -0.034 0.000 1.145 36 T CB 1.353 70.214 68.868 -0.011 0.000 0.982 36 T HN 0.248 nan 8.240 nan 0.000 0.544 37 S N 1.654 117.314 115.700 -0.066 0.000 2.371 37 S HA 0.295 4.765 4.470 0.000 0.000 0.224 37 S C 0.925 175.459 174.600 -0.110 0.000 1.029 37 S CA 0.612 58.764 58.200 -0.081 0.000 0.978 37 S CB 0.033 63.189 63.200 -0.073 0.000 0.833 37 S HN 0.971 nan 8.310 nan 0.000 0.466 38 A N -0.071 122.680 122.820 -0.115 0.000 2.586 38 A HA 0.722 5.042 4.320 0.000 0.000 0.290 38 A C -1.777 175.723 177.584 -0.141 0.000 1.086 38 A CA -0.745 51.216 52.037 -0.127 0.000 0.665 38 A CB 0.722 19.637 19.000 -0.142 0.000 1.279 38 A HN 0.182 nan 8.150 nan 0.000 0.423 39 I N 0.943 121.436 120.570 -0.128 0.000 2.406 39 I HA 0.406 4.576 4.170 0.000 0.000 0.290 39 I C -0.684 175.370 176.117 -0.104 0.000 0.999 39 I CA -0.974 60.240 61.300 -0.143 0.000 1.124 39 I CB 1.942 39.873 38.000 -0.114 0.000 1.289 39 I HN 0.326 nan 8.210 nan 0.000 0.441 40 V N 5.281 125.130 119.914 -0.108 0.000 2.385 40 V HA 0.171 4.291 4.120 0.000 0.000 0.269 40 V C 0.363 176.410 176.094 -0.079 0.000 1.043 40 V CA -0.051 62.195 62.300 -0.089 0.000 0.906 40 V CB 1.350 33.112 31.823 -0.102 0.000 0.995 40 V HN 0.770 nan 8.190 nan 0.000 0.467 41 S N 4.087 119.745 115.700 -0.070 0.000 2.442 41 S HA 0.455 4.925 4.470 0.000 0.000 0.297 41 S C 0.192 174.758 174.600 -0.057 0.000 1.131 41 S CA -0.425 57.743 58.200 -0.054 0.000 1.092 41 S CB 0.950 64.124 63.200 -0.043 0.000 0.998 41 S HN 1.077 nan 8.310 nan 0.000 0.478 42 V N 3.790 123.658 119.914 -0.077 0.000 5.616 42 V HA -0.204 3.916 4.120 0.000 0.000 0.301 42 V C 1.135 177.153 176.094 -0.127 0.000 0.564 42 V CA 1.037 63.236 62.300 -0.168 0.000 0.653 42 V CB -2.664 28.920 31.823 -0.399 0.000 0.372 42 V HN 0.983 nan 8.190 nan 0.000 1.029 43 G N 0.301 109.065 108.800 -0.060 0.000 2.494 43 G HA2 0.383 4.343 3.960 0.000 0.000 0.270 43 G HA3 0.383 4.343 3.960 0.000 0.000 0.270 43 G C 1.006 175.917 174.900 0.018 0.000 1.423 43 G CA 0.481 45.574 45.100 -0.011 0.000 1.055 43 G HN 0.415 nan 8.290 nan 0.000 0.536 44 T N 0.027 114.631 114.554 0.083 0.000 2.746 44 T HA -0.110 4.240 4.350 0.000 0.000 0.267 44 T C 2.621 177.348 174.700 0.044 0.000 1.039 44 T CA 1.975 64.135 62.100 0.100 0.000 1.142 44 T CB -0.453 68.533 68.868 0.197 0.000 0.866 44 T HN 0.412 nan 8.240 nan 0.000 0.444 45 T N 0.997 115.568 114.554 0.030 0.000 2.962 45 T HA 0.023 4.373 4.350 0.000 0.000 0.270 45 T C 1.933 176.626 174.700 -0.011 0.000 1.088 45 T CA 1.052 63.154 62.100 0.004 0.000 1.127 45 T CB -0.380 68.487 68.868 -0.002 0.000 0.883 45 T HN 0.491 nan 8.240 nan 0.000 0.493 46 G N 0.561 109.348 108.800 -0.021 0.000 3.181 46 G HA2 0.191 4.151 3.960 0.000 0.000 0.219 46 G HA3 0.191 4.151 3.960 0.000 0.000 0.219 46 G C 0.068 174.942 174.900 -0.044 0.000 1.182 46 G CA -0.317 44.763 45.100 -0.034 0.000 0.791 46 G HN 0.545 nan 8.290 nan 0.000 0.537 47 E N -0.176 120.005 120.200 -0.031 0.000 2.340 47 E HA -0.267 4.083 4.350 0.000 0.000 0.240 47 E C 1.832 178.401 176.600 -0.052 0.000 1.154 47 E CA 0.242 56.623 56.400 -0.031 0.000 0.717 47 E CB -1.454 28.234 29.700 -0.021 0.000 1.250 47 E HN 0.628 nan 8.360 nan 0.000 0.386 48 S N -0.805 114.854 115.700 -0.068 0.000 2.383 48 S HA -0.227 4.243 4.470 0.000 0.000 0.229 48 S C 2.156 176.743 174.600 -0.022 0.000 1.030 48 S CA 1.019 59.164 58.200 -0.091 0.000 1.002 48 S CB -0.110 63.064 63.200 -0.043 0.000 0.829 48 S HN 0.540 nan 8.310 nan 0.000 0.467 49 A N 1.838 124.635 122.820 -0.038 0.000 1.978 49 A HA -0.039 4.281 4.320 0.000 0.000 0.220 49 A C 2.371 179.935 177.584 -0.034 0.000 1.170 49 A CA 2.028 54.030 52.037 -0.058 0.000 0.636 49 A CB -1.183 17.766 19.000 -0.084 0.000 0.810 49 A HN 0.869 nan 8.150 nan 0.000 0.448 50 T N -3.338 111.203 114.554 -0.022 0.000 3.132 50 T HA 0.590 4.940 4.350 0.000 0.000 0.274 50 T C 0.058 174.758 174.700 0.000 0.000 1.011 50 T CA -0.369 61.723 62.100 -0.014 0.000 0.899 50 T CB -0.318 68.541 68.868 -0.014 0.000 1.089 50 T HN 0.129 nan 8.240 nan 0.000 0.543 51 L N 3.599 124.830 121.223 0.014 0.000 2.307 51 L HA 0.476 4.816 4.340 0.000 0.000 0.284 51 L C 0.634 177.547 176.870 0.072 0.000 1.023 51 L CA -1.151 53.716 54.840 0.045 0.000 0.810 51 L CB 1.262 43.354 42.059 0.055 0.000 1.231 51 L HN 0.364 nan 8.230 nan 0.000 0.423 52 N N 1.293 120.026 118.700 0.054 0.000 2.371 52 N HA -0.023 4.717 4.740 0.000 0.000 0.243 52 N C 0.504 176.104 175.510 0.150 0.000 1.287 52 N CA -0.481 52.584 53.050 0.025 0.000 0.911 52 N CB 0.790 39.278 38.487 0.001 0.000 1.142 52 N HN 0.663 nan 8.380 nan 0.000 0.451 53 H N -0.988 118.147 119.070 0.109 0.000 2.456 53 H HA -0.118 4.439 4.556 0.000 0.000 0.296 53 H C 0.804 176.169 175.328 0.062 0.000 1.079 53 H CA 1.013 57.117 56.048 0.093 0.000 1.322 53 H CB 0.190 29.962 29.762 0.017 0.000 1.388 53 H HN 0.657 nan 8.280 nan 0.000 0.538 54 D N 0.462 120.962 120.400 0.166 0.000 2.117 54 D HA -0.113 4.527 4.640 0.000 0.000 0.198 54 D C 1.838 178.209 176.300 0.120 0.000 0.982 54 D CA 1.064 55.123 54.000 0.097 0.000 0.828 54 D CB 0.134 40.970 40.800 0.060 0.000 0.967 54 D HN 0.442 nan 8.370 nan 0.000 0.464 55 E N -1.190 119.093 120.200 0.139 0.000 2.107 55 E HA -0.151 4.199 4.350 0.000 0.000 0.191 55 E C 1.888 178.613 176.600 0.208 0.000 0.982 55 E CA 0.559 57.041 56.400 0.136 0.000 0.809 55 E CB -0.147 29.614 29.700 0.101 0.000 0.756 55 E HN 0.533 nan 8.360 nan 0.000 0.459 56 H N 0.449 119.605 119.070 0.144 0.000 2.290 56 H HA -0.156 4.400 4.556 0.000 0.000 0.298 56 H C 2.132 177.604 175.328 0.241 0.000 1.087 56 H CA 1.367 57.530 56.048 0.192 0.000 1.291 56 H CB 0.068 29.988 29.762 0.263 0.000 1.369 56 H HN 0.189 nan 8.280 nan 0.000 0.492 57 A N 0.861 123.894 122.820 0.354 0.000 1.908 57 A HA -0.223 4.097 4.320 0.000 0.000 0.218 57 A C 2.046 179.779 177.584 0.247 0.000 1.181 57 A CA 1.969 54.170 52.037 0.273 0.000 0.627 57 A CB -0.508 18.470 19.000 -0.037 0.000 0.818 57 A HN 0.581 nan 8.150 nan 0.000 0.445 58 D N -0.268 120.233 120.400 0.169 0.000 2.123 58 D HA -0.112 4.528 4.640 0.000 0.000 0.196 58 D C 2.059 178.438 176.300 0.132 0.000 0.992 58 D CA 1.509 55.583 54.000 0.124 0.000 0.833 58 D CB -0.572 40.281 40.800 0.090 0.000 0.954 58 D HN 0.226 nan 8.370 nan 0.000 0.455 59 V N 0.744 120.746 119.914 0.148 0.000 2.343 59 V HA -0.192 3.928 4.120 0.000 0.000 0.247 59 V C 2.651 178.816 176.094 0.118 0.000 1.051 59 V CA 0.950 63.318 62.300 0.113 0.000 1.036 59 V CB -0.364 31.516 31.823 0.094 0.000 0.654 59 V HN 0.056 nan 8.190 nan 0.000 0.451 60 V N -0.590 119.432 119.914 0.181 0.000 2.343 60 V HA -0.275 3.845 4.120 0.000 0.000 0.247 60 V C 2.475 178.646 176.094 0.128 0.000 1.051 60 V CA 1.854 64.239 62.300 0.141 0.000 1.036 60 V CB -0.564 31.363 31.823 0.172 0.000 0.654 60 V HN 0.413 nan 8.190 nan 0.000 0.451 61 M N -1.280 118.420 119.600 0.166 0.000 2.229 61 M HA -0.097 4.383 4.480 0.000 0.000 0.264 61 M C 2.078 178.426 176.300 0.080 0.000 1.063 61 M CA 1.630 57.004 55.300 0.123 0.000 1.114 61 M CB -1.112 31.557 32.600 0.115 0.000 1.387 61 M HN 0.363 nan 8.290 nan 0.000 0.420 62 M N -0.493 119.152 119.600 0.076 0.000 2.200 62 M HA -0.149 4.331 4.480 0.000 0.000 0.265 62 M C 1.700 178.028 176.300 0.047 0.000 1.066 62 M CA 1.397 56.730 55.300 0.055 0.000 1.127 62 M CB -0.114 32.518 32.600 0.053 0.000 1.379 62 M HN 0.182 nan 8.290 nan 0.000 0.420 63 T N 1.341 115.924 114.554 0.049 0.000 2.821 63 T HA -0.103 4.247 4.350 0.000 0.000 0.267 63 T C 1.648 176.365 174.700 0.028 0.000 1.046 63 T CA 0.910 63.031 62.100 0.035 0.000 1.139 63 T CB -0.155 68.729 68.868 0.027 0.000 0.871 63 T HN 0.202 nan 8.240 nan 0.000 0.454 64 L N 1.683 122.926 121.223 0.033 0.000 2.017 64 L HA -0.056 4.284 4.340 0.000 0.000 0.208 64 L C 2.272 179.157 176.870 0.025 0.000 1.073 64 L CA 1.757 56.613 54.840 0.027 0.000 0.745 64 L CB -1.089 40.995 42.059 0.041 0.000 0.894 64 L HN 0.236 nan 8.230 nan 0.000 0.432 65 D N -1.100 119.319 120.400 0.031 0.000 2.117 65 D HA -0.176 4.464 4.640 0.000 0.000 0.198 65 D C 2.318 178.631 176.300 0.022 0.000 0.982 65 D CA 1.175 55.191 54.000 0.026 0.000 0.828 65 D CB 0.017 40.835 40.800 0.030 0.000 0.967 65 D HN 0.298 nan 8.370 nan 0.000 0.464 66 L N -0.026 121.211 121.223 0.025 0.000 2.109 66 L HA -0.006 4.334 4.340 0.000 0.000 0.207 66 L C 2.607 179.489 176.870 0.021 0.000 1.086 66 L CA 0.954 55.808 54.840 0.023 0.000 0.760 66 L CB -0.489 41.587 42.059 0.028 0.000 0.910 66 L HN 0.063 nan 8.230 nan 0.000 0.437 67 A N -0.612 122.220 122.820 0.020 0.000 1.940 67 A HA -0.289 4.031 4.320 0.000 0.000 0.219 67 A C 1.221 178.809 177.584 0.007 0.000 1.176 67 A CA 1.558 53.603 52.037 0.014 0.000 0.631 67 A CB -0.483 18.520 19.000 0.006 0.000 0.814 67 A HN 0.563 nan 8.150 nan 0.000 0.446 68 D N -3.211 117.194 120.400 0.008 0.000 2.751 68 D HA -0.126 4.514 4.640 0.000 0.000 0.233 68 D C 0.911 177.211 176.300 -0.001 0.000 1.149 68 D CA 1.951 55.954 54.000 0.005 0.000 0.682 68 D CB -1.576 39.227 40.800 0.006 0.000 1.068 68 D HN 1.517 nan 8.370 nan 0.000 0.429 69 G N -0.632 108.165 108.800 -0.005 0.000 2.179 69 G HA2 -0.430 3.530 3.960 0.000 0.000 0.260 69 G HA3 -0.430 3.530 3.960 0.000 0.000 0.260 69 G C 1.172 176.061 174.900 -0.019 0.000 0.977 69 G CA 0.672 45.764 45.100 -0.013 0.000 0.641 69 G HN 0.573 nan 8.290 nan 0.000 0.533 70 R N -0.645 119.846 120.500 -0.015 0.000 2.200 70 R HA 0.505 4.845 4.340 0.000 0.000 0.208 70 R C 1.030 177.313 176.300 -0.027 0.000 1.033 70 R CA 1.078 57.167 56.100 -0.018 0.000 1.000 70 R CB 0.571 30.865 30.300 -0.010 0.000 0.906 70 R HN 0.558 nan 8.270 nan 0.000 0.462 71 I N 0.895 121.446 120.570 -0.031 0.000 2.692 71 I HA 0.332 4.502 4.170 0.000 0.000 0.293 71 I C -2.763 173.318 176.117 -0.060 0.000 1.200 71 I CA -2.860 58.413 61.300 -0.046 0.000 1.036 71 I CB 2.492 40.475 38.000 -0.029 0.000 1.258 71 I HN -0.179 nan 8.210 nan 0.000 0.421 72 P HA 0.258 nan 4.420 nan 0.000 0.271 72 P C -1.352 175.892 177.300 -0.093 0.000 1.218 72 P CA -0.247 62.788 63.100 -0.108 0.000 0.780 72 P CB 0.925 32.514 31.700 -0.186 0.000 0.901 73 V N 4.126 123.996 119.914 -0.072 0.000 2.487 73 V HA 0.371 4.491 4.120 0.000 0.000 0.298 73 V C 0.122 176.184 176.094 -0.055 0.000 1.028 73 V CA -0.472 61.791 62.300 -0.062 0.000 0.860 73 V CB 1.479 33.274 31.823 -0.046 0.000 0.991 73 V HN 0.385 nan 8.190 nan 0.000 0.427 74 I N 4.053 124.593 120.570 -0.051 0.000 2.336 74 I HA 0.665 4.835 4.170 0.000 0.000 0.292 74 I C 0.579 176.637 176.117 -0.097 0.000 0.991 74 I CA -0.332 60.947 61.300 -0.033 0.000 1.227 74 I CB 1.717 39.730 38.000 0.021 0.000 1.366 74 I HN 0.680 nan 8.210 nan 0.000 0.466 75 A N 4.827 127.542 122.820 -0.176 0.000 2.309 75 A HA 0.665 4.985 4.320 0.000 0.000 0.298 75 A C 0.480 177.991 177.584 -0.122 0.000 1.165 75 A CA -0.445 51.426 52.037 -0.276 0.000 0.821 75 A CB 0.505 19.024 19.000 -0.802 0.000 1.102 75 A HN 0.840 nan 8.150 nan 0.000 0.500 76 G N 0.808 109.611 108.800 0.006 0.000 2.365 76 G HA2 0.418 4.378 3.960 0.000 0.000 0.249 76 G HA3 0.418 4.378 3.960 0.000 0.000 0.249 76 G C 0.586 175.650 174.900 0.273 0.000 1.288 76 G CA 0.597 45.781 45.100 0.140 0.000 0.887 76 G HN 1.349 nan 8.290 nan 0.000 0.524 77 T N -0.535 114.168 114.554 0.248 0.000 3.475 77 T HA 0.370 4.720 4.350 0.000 0.000 0.310 77 T C 0.822 175.683 174.700 0.269 0.000 0.963 77 T CA 0.183 62.425 62.100 0.236 0.000 0.985 77 T CB 0.288 69.257 68.868 0.169 0.000 1.198 77 T HN 0.779 nan 8.240 nan 0.000 0.508 78 G N 0.802 109.810 108.800 0.346 0.000 2.406 78 G HA2 0.610 4.570 3.960 0.000 0.000 0.251 78 G HA3 0.610 4.570 3.960 0.000 0.000 0.251 78 G C -0.289 174.852 174.900 0.403 0.000 1.271 78 G CA -0.100 45.228 45.100 0.381 0.000 0.859 78 G HN 0.909 nan 8.290 nan 0.000 0.540 79 A N 2.115 125.147 122.820 0.354 0.000 2.574 79 A HA 0.578 4.898 4.320 0.000 0.000 0.297 79 A C 0.543 178.118 177.584 -0.014 0.000 1.062 79 A CA -0.646 51.564 52.037 0.289 0.000 0.686 79 A CB 1.349 20.508 19.000 0.264 0.000 1.285 79 A HN 0.736 nan 8.150 nan 0.000 0.403 80 N N 0.622 119.103 118.700 -0.365 0.000 2.398 80 N HA 0.249 4.989 4.740 0.000 0.000 0.188 80 N C 0.192 175.516 175.510 -0.309 0.000 1.122 80 N CA 0.801 53.463 53.050 -0.646 0.000 0.866 80 N CB 0.370 38.132 38.487 -1.209 0.000 0.970 80 N HN 0.896 nan 8.380 nan 0.000 0.462 81 A N -0.339 122.417 122.820 -0.106 0.000 2.318 81 A HA 0.555 4.875 4.320 0.000 0.000 0.317 81 A C 0.907 178.543 177.584 0.087 0.000 1.159 81 A CA -0.582 51.443 52.037 -0.019 0.000 0.799 81 A CB 0.972 19.975 19.000 0.005 0.000 1.194 81 A HN 0.111 nan 8.150 nan 0.000 0.479 82 T N 2.051 116.680 114.554 0.124 0.000 2.684 82 T HA -0.148 4.202 4.350 0.000 0.000 0.267 82 T C 2.219 176.946 174.700 0.044 0.000 1.036 82 T CA 2.272 64.464 62.100 0.153 0.000 1.148 82 T CB -0.196 68.745 68.868 0.121 0.000 0.863 82 T HN 0.918 nan 8.240 nan 0.000 0.436 83 A N 1.039 123.879 122.820 0.033 0.000 1.972 83 A HA -0.084 4.236 4.320 0.000 0.000 0.219 83 A C 2.189 179.783 177.584 0.017 0.000 1.169 83 A CA 1.718 53.760 52.037 0.009 0.000 0.635 83 A CB -0.465 18.536 19.000 0.002 0.000 0.810 83 A HN 0.418 nan 8.150 nan 0.000 0.446 84 E N 0.037 120.267 120.200 0.050 0.000 2.107 84 E HA 0.042 4.392 4.350 0.000 0.000 0.191 84 E C 2.055 178.691 176.600 0.060 0.000 0.982 84 E CA 1.249 57.699 56.400 0.083 0.000 0.809 84 E CB -0.379 29.407 29.700 0.143 0.000 0.756 84 E HN 0.476 nan 8.360 nan 0.000 0.459 85 A N 0.270 123.135 122.820 0.075 0.000 1.898 85 A HA -0.106 4.214 4.320 0.000 0.000 0.216 85 A C 2.270 179.858 177.584 0.006 0.000 1.181 85 A CA 1.226 53.299 52.037 0.060 0.000 0.620 85 A CB -0.621 18.427 19.000 0.080 0.000 0.819 85 A HN 0.305 nan 8.150 nan 0.000 0.442 86 I N -0.644 119.921 120.570 -0.009 0.000 2.179 86 I HA -0.232 3.938 4.170 0.000 0.000 0.242 86 I C 2.863 178.962 176.117 -0.029 0.000 1.088 86 I CA 1.655 62.952 61.300 -0.005 0.000 1.357 86 I CB -0.134 37.863 38.000 -0.005 0.000 1.051 86 I HN 0.411 nan 8.210 nan 0.000 0.409 87 S N 0.591 116.262 115.700 -0.048 0.000 2.387 87 S HA -0.140 4.330 4.470 0.000 0.000 0.226 87 S C 1.981 176.498 174.600 -0.139 0.000 1.026 87 S CA 0.982 59.136 58.200 -0.078 0.000 0.972 87 S CB -0.267 62.901 63.200 -0.053 0.000 0.814 87 S HN 0.327 nan 8.310 nan 0.000 0.477 88 L N 1.801 122.916 121.223 -0.180 0.000 2.093 88 L HA 0.030 4.370 4.340 0.000 0.000 0.208 88 L C 2.321 179.098 176.870 -0.155 0.000 1.085 88 L CA 2.219 56.876 54.840 -0.304 0.000 0.755 88 L CB -1.458 40.344 42.059 -0.429 0.000 0.904 88 L HN 0.261 nan 8.230 nan 0.000 0.435 89 T N -0.607 113.944 114.554 -0.005 0.000 2.720 89 T HA -0.189 4.161 4.350 0.000 0.000 0.268 89 T C 1.802 176.532 174.700 0.049 0.000 1.037 89 T CA 1.441 63.613 62.100 0.120 0.000 1.144 89 T CB -0.199 68.722 68.868 0.088 0.000 0.864 89 T HN 0.350 nan 8.240 nan 0.000 0.444 90 Q N 0.927 120.697 119.800 -0.049 0.000 2.181 90 Q HA 0.018 4.358 4.340 0.000 0.000 0.205 90 Q C 2.322 178.228 176.000 -0.156 0.000 0.980 90 Q CA 0.993 56.753 55.803 -0.072 0.000 0.862 90 Q CB -0.360 28.330 28.738 -0.079 0.000 0.905 90 Q HN 0.460 nan 8.270 nan 0.000 0.429 91 R N -0.581 119.714 120.500 -0.341 0.000 2.293 91 R HA -0.042 4.298 4.340 0.000 0.000 0.219 91 R C 0.999 176.928 176.300 -0.619 0.000 1.091 91 R CA 0.634 56.400 56.100 -0.556 0.000 1.004 91 R CB -0.091 29.678 30.300 -0.885 0.000 0.865 91 R HN 0.326 nan 8.270 nan 0.000 0.469 92 F N -0.036 119.892 119.950 -0.037 0.000 2.682 92 F HA 0.210 4.737 4.527 0.000 0.000 0.308 92 F C 0.326 176.124 175.800 -0.004 0.000 1.093 92 F CA -0.914 57.076 58.000 -0.017 0.000 1.244 92 F CB 0.190 39.181 39.000 -0.016 0.000 1.052 92 F HN -0.220 nan 8.300 nan 0.000 0.573 93 N N 1.545 120.305 118.700 0.101 0.000 2.412 93 N HA 0.105 4.845 4.740 0.000 0.000 0.258 93 N C 0.710 176.255 175.510 0.059 0.000 1.236 93 N CA 1.359 54.450 53.050 0.068 0.000 0.882 93 N CB -0.066 38.438 38.487 0.029 0.000 1.066 93 N HN 0.491 nan 8.380 nan 0.000 0.465 94 D N -0.736 119.699 120.400 0.058 0.000 2.811 94 D HA -0.234 4.406 4.640 0.000 0.000 0.231 94 D C 1.054 177.387 176.300 0.056 0.000 1.157 94 D CA 1.469 55.497 54.000 0.046 0.000 0.716 94 D CB -2.003 nan 40.800 nan 0.000 1.077 94 D HN 0.564 nan 8.370 nan 0.000 0.428 95 S N -3.086 112.665 115.700 0.085 0.000 2.470 95 S HA 0.447 4.918 4.470 0.000 0.000 0.222 95 S C 2.404 177.049 174.600 0.077 0.000 1.024 95 S CA 1.429 59.690 58.200 0.102 0.000 0.931 95 S CB 0.777 64.094 63.200 0.196 0.000 0.791 95 S HN 2.315 nan 8.310 nan 0.000 0.513 96 G N 1.742 110.578 108.800 0.061 0.000 2.316 96 G HA2 -0.188 3.772 3.960 0.000 0.000 0.203 96 G HA3 -0.188 3.772 3.960 0.000 0.000 0.203 96 G C 0.171 175.087 174.900 0.027 0.000 0.999 96 G CA -0.288 44.835 45.100 0.038 0.000 0.649 96 G HN 1.002 nan 8.290 nan 0.000 0.489 97 I N 0.662 121.252 120.570 0.033 0.000 2.892 97 I HA 0.452 4.622 4.170 0.000 0.000 0.287 97 I C 1.840 177.972 176.117 0.025 0.000 1.205 97 I CA -0.069 61.233 61.300 0.003 0.000 1.409 97 I CB 1.047 39.019 38.000 -0.048 0.000 1.367 97 I HN 0.364 nan 8.210 nan 0.000 0.597 98 V N 1.698 121.629 119.914 0.028 0.000 3.506 98 V HA 0.608 4.728 4.120 0.000 0.000 0.263 98 V C 0.826 177.046 176.094 0.211 0.000 1.203 98 V CA 0.695 63.044 62.300 0.082 0.000 1.133 98 V CB -1.110 30.699 31.823 -0.023 0.000 0.802 98 V HN 1.210 nan 8.190 nan 0.000 0.459 99 G N -1.690 107.198 108.800 0.147 0.000 2.356 99 G HA2 0.466 4.426 3.960 0.000 0.000 0.294 99 G HA3 0.466 4.426 3.960 0.000 0.000 0.294 99 G C -1.623 173.293 174.900 0.026 0.000 1.423 99 G CA -0.004 45.168 45.100 0.120 0.000 0.806 99 G HN 0.258 nan 8.290 nan 0.000 0.527 100 C N -0.346 118.950 119.300 -0.008 0.000 2.507 100 C HA 0.773 5.233 4.460 0.000 0.000 0.319 100 C C -0.248 174.737 174.990 -0.008 0.000 1.208 100 C CA -0.652 58.359 59.018 -0.013 0.000 1.619 100 C CB 0.823 28.576 27.740 0.022 0.000 2.230 100 C HN 0.796 nan 8.230 nan 0.000 0.492 101 L N 2.707 123.940 121.223 0.018 0.000 2.280 101 L HA 0.647 4.987 4.340 0.000 0.000 0.287 101 L C 0.074 177.046 176.870 0.170 0.000 1.023 101 L CA 0.573 55.437 54.840 0.041 0.000 0.819 101 L CB 1.194 43.237 42.059 -0.026 0.000 1.212 101 L HN 0.813 nan 8.230 nan 0.000 0.420 102 T N 4.758 119.451 114.554 0.232 0.000 2.847 102 T HA 0.430 4.780 4.350 0.000 0.000 0.291 102 T C -0.823 174.189 174.700 0.520 0.000 0.998 102 T CA -0.369 61.956 62.100 0.375 0.000 0.967 102 T CB 0.888 69.979 68.868 0.372 0.000 0.954 102 T HN 0.451 nan 8.240 nan 0.000 0.441 103 V N 6.036 126.249 119.914 0.497 0.000 2.881 103 V HA 0.509 4.629 4.120 0.000 0.000 0.303 103 V C 0.970 177.320 176.094 0.428 0.000 1.070 103 V CA -0.115 62.374 62.300 0.316 0.000 1.074 103 V CB 1.318 33.160 31.823 0.032 0.000 1.012 103 V HN 1.122 nan 8.190 nan 0.000 0.482 104 T N 5.245 120.008 114.554 0.349 0.000 2.934 104 T HA 0.181 4.531 4.350 0.000 0.000 0.306 104 T C -2.531 172.154 174.700 -0.025 0.000 1.042 104 T CA -0.957 61.276 62.100 0.222 0.000 1.145 104 T CB 0.420 69.386 68.868 0.164 0.000 0.982 104 T HN 0.609 nan 8.240 nan 0.000 0.544 105 P HA 0.053 nan 4.420 nan 0.000 0.259 105 P C -0.606 176.536 177.300 -0.262 0.000 1.163 105 P CA 0.146 62.963 63.100 -0.473 0.000 0.760 105 P CB -0.218 31.113 31.700 -0.614 0.000 0.762 106 Y N 2.061 122.345 120.300 -0.028 0.000 2.376 106 Y HA 0.523 5.073 4.550 0.000 0.000 0.325 106 Y C 1.390 177.377 175.900 0.144 0.000 1.199 106 Y CA -1.294 56.828 58.100 0.036 0.000 1.206 106 Y CB 0.298 38.787 38.460 0.048 0.000 1.229 106 Y HN 0.470 nan 8.280 nan 0.000 0.480 107 F N 0.612 120.627 119.950 0.110 0.000 2.545 107 F HA -0.468 4.059 4.527 0.000 0.000 0.690 107 F C 1.297 177.090 175.800 -0.012 0.000 0.488 107 F CA 2.355 60.393 58.000 0.064 0.000 0.791 107 F CB -1.112 37.959 39.000 0.118 0.000 1.653 107 F HN 0.675 nan 8.300 nan 0.000 0.266 108 N N 1.520 120.254 118.700 0.055 0.000 2.494 108 N HA -0.022 4.718 4.740 0.000 0.000 0.182 108 N C 0.169 175.617 175.510 -0.103 0.000 1.076 108 N CA 1.174 54.202 53.050 -0.037 0.000 0.908 108 N CB -0.500 37.988 38.487 0.001 0.000 0.967 108 N HN 0.641 nan 8.380 nan 0.000 0.449 109 R N -0.068 120.368 120.500 -0.106 0.000 3.205 109 R HA -0.094 4.246 4.340 0.000 0.000 0.249 109 R C -2.071 174.185 176.300 -0.073 0.000 0.937 109 R CA 0.381 56.426 56.100 -0.091 0.000 0.641 109 R CB -2.027 28.207 30.300 -0.109 0.000 1.114 109 R HN 0.481 nan 8.270 nan 0.000 0.451 110 P HA 0.045 nan 4.420 nan 0.000 0.272 110 P C 0.342 177.624 177.300 -0.030 0.000 1.230 110 P CA -0.269 62.794 63.100 -0.061 0.000 0.788 110 P CB 0.761 32.404 31.700 -0.094 0.000 0.949 111 S N 0.856 116.547 115.700 -0.014 0.000 2.617 111 S HA 0.012 4.482 4.470 0.000 0.000 0.259 111 S C 1.378 175.995 174.600 0.029 0.000 1.301 111 S CA -0.397 57.806 58.200 0.005 0.000 0.984 111 S CB 0.272 63.476 63.200 0.006 0.000 0.954 111 S HN 0.391 nan 8.310 nan 0.000 0.572 112 Q N 0.505 120.329 119.800 0.039 0.000 2.096 112 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 112 Q C 2.052 178.115 176.000 0.104 0.000 0.982 112 Q CA 2.067 57.912 55.803 0.070 0.000 0.850 112 Q CB -0.773 27.993 28.738 0.047 0.000 0.901 112 Q HN 0.951 nan 8.270 nan 0.000 0.422 113 E N 0.227 120.472 120.200 0.074 0.000 2.110 113 E HA -0.109 4.241 4.350 0.000 0.000 0.193 113 E C 1.957 178.642 176.600 0.143 0.000 0.988 113 E CA 1.494 57.956 56.400 0.103 0.000 0.804 113 E CB -0.703 29.028 29.700 0.051 0.000 0.745 113 E HN 0.370 nan 8.360 nan 0.000 0.458 114 G N 0.547 109.396 108.800 0.082 0.000 2.418 114 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 114 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 114 G C 1.589 176.522 174.900 0.055 0.000 1.158 114 G CA 0.966 46.097 45.100 0.051 0.000 0.771 114 G HN 0.315 nan 8.290 nan 0.000 0.545 115 L N -1.117 120.154 121.223 0.081 0.000 2.093 115 L HA -0.015 4.325 4.340 0.000 0.000 0.208 115 L C 2.546 179.563 176.870 0.246 0.000 1.085 115 L CA 1.017 55.920 54.840 0.105 0.000 0.755 115 L CB -0.522 41.656 42.059 0.198 0.000 0.904 115 L HN 0.263 nan 8.230 nan 0.000 0.435 116 Y N 0.962 121.352 120.300 0.150 0.000 2.097 116 Y HA -0.310 4.240 4.550 0.000 0.000 0.282 116 Y C 2.782 178.756 175.900 0.122 0.000 1.152 116 Y CA 1.707 59.899 58.100 0.153 0.000 1.136 116 Y CB -0.133 38.380 38.460 0.088 0.000 0.975 116 Y HN 0.158 nan 8.280 nan 0.000 0.498 117 Q N -0.963 118.886 119.800 0.082 0.000 2.119 117 Q HA -0.220 4.120 4.340 0.000 0.000 0.201 117 Q C 2.186 178.147 176.000 -0.065 0.000 0.972 117 Q CA 1.875 57.659 55.803 -0.030 0.000 0.847 117 Q CB -0.853 27.923 28.738 0.063 0.000 0.903 117 Q HN 0.702 nan 8.270 nan 0.000 0.433 118 H N 0.144 119.121 119.070 -0.155 0.000 2.265 118 H HA -0.129 4.427 4.556 0.000 0.000 0.295 118 H C 1.653 176.831 175.328 -0.250 0.000 1.084 118 H CA 2.047 57.932 56.048 -0.270 0.000 1.261 118 H CB -0.412 29.061 29.762 -0.482 0.000 1.360 118 H HN 0.181 nan 8.280 nan 0.000 0.487 119 F N 0.156 120.043 119.950 -0.105 0.000 2.367 119 F HA 0.017 4.544 4.527 0.000 0.000 0.298 119 F C 2.676 178.349 175.800 -0.212 0.000 1.094 119 F CA 0.796 58.698 58.000 -0.163 0.000 1.409 119 F CB -0.018 38.970 39.000 -0.019 0.000 1.064 119 F HN 0.156 nan 8.300 nan 0.000 0.528 120 K N 0.993 121.311 120.400 -0.137 0.000 2.057 120 K HA -0.147 4.173 4.320 0.000 0.000 0.207 120 K C 2.225 178.713 176.600 -0.187 0.000 1.049 120 K CA 1.257 57.393 56.287 -0.252 0.000 0.931 120 K CB -0.241 31.945 32.500 -0.523 0.000 0.714 120 K HN 0.179 nan 8.250 nan 0.000 0.440 121 A N 1.067 123.787 122.820 -0.168 0.000 1.930 121 A HA -0.078 4.242 4.320 0.000 0.000 0.217 121 A C 2.049 179.580 177.584 -0.089 0.000 1.175 121 A CA 1.201 53.161 52.037 -0.127 0.000 0.627 121 A CB -0.481 18.492 19.000 -0.044 0.000 0.815 121 A HN 0.332 nan 8.150 nan 0.000 0.443 122 I N -0.063 120.444 120.570 -0.105 0.000 2.127 122 I HA -0.307 3.863 4.170 0.000 0.000 0.241 122 I C 2.972 179.070 176.117 -0.031 0.000 1.075 122 I CA 1.272 62.542 61.300 -0.050 0.000 1.334 122 I CB -0.318 37.635 38.000 -0.079 0.000 1.040 122 I HN 0.336 nan 8.210 nan 0.000 0.405 123 A N 0.467 123.257 122.820 -0.050 0.000 1.978 123 A HA -0.259 4.061 4.320 0.000 0.000 0.220 123 A C 2.374 179.895 177.584 -0.105 0.000 1.170 123 A CA 2.209 54.214 52.037 -0.053 0.000 0.636 123 A CB -1.116 17.855 19.000 -0.048 0.000 0.810 123 A HN 0.490 nan 8.150 nan 0.000 0.448 124 E N -0.574 119.499 120.200 -0.211 0.000 2.150 124 E HA -0.200 4.150 4.350 0.000 0.000 0.193 124 E C 1.394 177.775 176.600 -0.365 0.000 0.985 124 E CA 1.504 57.699 56.400 -0.342 0.000 0.814 124 E CB -0.952 28.431 29.700 -0.527 0.000 0.752 124 E HN 0.950 nan 8.360 nan 0.000 0.466 125 H N -1.286 117.770 119.070 -0.022 0.000 2.507 125 H HA 0.428 4.984 4.556 0.000 0.000 0.294 125 H C 0.108 175.431 175.328 -0.009 0.000 1.064 125 H CA 0.438 56.476 56.048 -0.017 0.000 1.138 125 H CB 0.922 30.669 29.762 -0.025 0.000 1.515 125 H HN 0.287 nan 8.280 nan 0.000 0.547 126 T N -1.181 113.408 114.554 0.058 0.000 2.843 126 T HA 0.089 4.439 4.350 0.000 0.000 0.302 126 T C -0.194 174.520 174.700 0.024 0.000 1.232 126 T CA -0.715 61.414 62.100 0.049 0.000 1.009 126 T CB 1.544 70.445 68.868 0.055 0.000 1.254 126 T HN 0.069 nan 8.240 nan 0.000 0.504 127 D N 1.176 121.593 120.400 0.029 0.000 2.367 127 D HA 0.157 4.797 4.640 0.000 0.000 0.207 127 D C 0.496 176.809 176.300 0.022 0.000 1.034 127 D CA 0.053 54.065 54.000 0.021 0.000 0.861 127 D CB 0.234 41.048 40.800 0.024 0.000 0.943 127 D HN 0.199 nan 8.370 nan 0.000 0.515 128 L N 2.336 123.579 121.223 0.032 0.000 2.490 128 L HA 0.167 4.507 4.340 0.000 0.000 0.274 128 L C -2.003 174.868 176.870 0.003 0.000 1.201 128 L CA -1.669 53.191 54.840 0.034 0.000 0.869 128 L CB -0.408 41.682 42.059 0.051 0.000 1.123 128 L HN -0.237 nan 8.230 nan 0.000 0.484 129 P HA 0.036 nan 4.420 nan 0.000 0.265 129 P C -0.731 176.490 177.300 -0.131 0.000 1.193 129 P CA -0.019 63.018 63.100 -0.106 0.000 0.765 129 P CB 0.447 32.041 31.700 -0.177 0.000 0.823 130 Q N 2.600 122.307 119.800 -0.154 0.000 2.331 130 Q HA 0.464 4.804 4.340 0.000 0.000 0.267 130 Q C -0.337 175.539 176.000 -0.207 0.000 1.006 130 Q CA -0.415 55.314 55.803 -0.123 0.000 0.818 130 Q CB 1.835 30.538 28.738 -0.057 0.000 1.276 130 Q HN 0.453 nan 8.270 nan 0.000 0.450 131 I N 3.426 123.881 120.570 -0.191 0.000 2.328 131 I HA 0.150 4.320 4.170 0.000 0.000 0.287 131 I C -0.275 175.765 176.117 -0.127 0.000 1.012 131 I CA -0.886 60.285 61.300 -0.215 0.000 1.195 131 I CB 0.851 38.722 38.000 -0.216 0.000 1.350 131 I HN 0.229 nan 8.210 nan 0.000 0.464 132 L N 7.049 128.165 121.223 -0.178 0.000 2.483 132 L HA 0.046 4.386 4.340 0.000 0.000 0.275 132 L C -0.426 176.463 176.870 0.033 0.000 1.220 132 L CA 0.398 55.099 54.840 -0.233 0.000 0.833 132 L CB -0.395 41.478 42.059 -0.310 0.000 1.102 132 L HN 0.397 nan 8.230 nan 0.000 0.490 133 Y N 3.286 123.562 120.300 -0.039 0.000 2.322 133 Y HA 0.401 4.951 4.550 0.000 0.000 0.324 133 Y C -0.810 175.156 175.900 0.110 0.000 1.027 133 Y CA -1.882 56.247 58.100 0.050 0.000 1.179 133 Y CB 1.154 39.663 38.460 0.082 0.000 1.136 133 Y HN 0.716 nan 8.280 nan 0.000 0.449 134 N N 4.287 123.147 118.700 0.266 0.000 2.407 134 N HA 0.563 5.303 4.740 0.000 0.000 0.277 134 N C -1.970 173.587 175.510 0.079 0.000 0.995 134 N CA -0.307 52.808 53.050 0.110 0.000 0.903 134 N CB 1.729 40.295 38.487 0.132 0.000 1.218 134 N HN 0.442 nan 8.380 nan 0.000 0.487 135 V N 6.869 126.760 119.914 -0.037 0.000 2.811 135 V HA 0.371 4.491 4.120 0.000 0.000 0.266 135 V C -2.090 173.997 176.094 -0.012 0.000 0.872 135 V CA -1.339 60.955 62.300 -0.010 0.000 0.992 135 V CB 1.485 33.296 31.823 -0.019 0.000 1.016 135 V HN 0.615 nan 8.190 nan 0.000 0.496 136 P HA -0.154 nan 4.420 nan 0.000 0.217 136 P C 1.878 179.187 177.300 0.015 0.000 1.148 136 P CA 2.196 65.305 63.100 0.016 0.000 0.828 136 P CB 0.171 31.883 31.700 0.020 0.000 0.783 137 S N -0.700 115.009 115.700 0.015 0.000 2.419 137 S HA -0.148 4.322 4.470 0.000 0.000 0.235 137 S C 1.854 176.469 174.600 0.026 0.000 1.019 137 S CA 0.994 59.204 58.200 0.017 0.000 0.982 137 S CB -0.783 62.424 63.200 0.012 0.000 0.789 137 S HN 0.202 nan 8.310 nan 0.000 0.490 138 R N 0.548 121.062 120.500 0.023 0.000 2.206 138 R HA 0.126 4.466 4.340 0.000 0.000 0.198 138 R C 2.426 178.756 176.300 0.051 0.000 0.986 138 R CA 1.239 57.356 56.100 0.027 0.000 1.029 138 R CB -0.231 30.073 30.300 0.006 0.000 0.966 138 R HN 0.719 nan 8.270 nan 0.000 0.487 139 T N -3.762 110.823 114.554 0.053 0.000 3.034 139 T HA 0.208 4.558 4.350 0.000 0.000 0.248 139 T C 1.560 176.306 174.700 0.076 0.000 1.040 139 T CA 0.684 62.847 62.100 0.105 0.000 1.107 139 T CB 0.709 69.620 68.868 0.073 0.000 0.932 139 T HN 0.306 nan 8.240 nan 0.000 0.474 140 G N 1.057 109.876 108.800 0.031 0.000 2.176 140 G HA2 -0.238 3.722 3.960 0.000 0.000 0.253 140 G HA3 -0.238 3.722 3.960 0.000 0.000 0.253 140 G C 0.334 175.227 174.900 -0.013 0.000 0.979 140 G CA 0.262 45.360 45.100 -0.003 0.000 0.641 140 G HN 1.457 nan 8.290 nan 0.000 0.530 141 C N -1.251 118.051 119.300 0.003 0.000 3.154 141 C HA 0.883 5.343 4.460 0.000 0.000 0.312 141 C C -1.062 173.942 174.990 0.023 0.000 1.349 141 C CA -0.660 58.360 59.018 0.004 0.000 1.518 141 C CB 2.335 30.071 27.740 -0.006 0.000 1.934 141 C HN 0.419 nan 8.230 nan 0.000 0.462 142 D N 1.437 121.856 120.400 0.032 0.000 2.575 142 D HA 0.383 5.023 4.640 0.000 0.000 0.250 142 D C -1.168 175.171 176.300 0.064 0.000 1.279 142 D CA -0.153 53.874 54.000 0.046 0.000 0.925 142 D CB 1.601 42.421 40.800 0.033 0.000 1.261 142 D HN 0.754 nan 8.370 nan 0.000 0.567 143 L N 5.414 126.693 121.223 0.093 0.000 2.454 143 L HA 0.330 4.670 4.340 0.000 0.000 0.284 143 L C -0.658 176.265 176.870 0.089 0.000 1.139 143 L CA -0.051 54.860 54.840 0.118 0.000 0.911 143 L CB -0.199 41.960 42.059 0.167 0.000 1.262 143 L HN 0.381 nan 8.230 nan 0.000 0.453 144 L N 7.203 128.468 121.223 0.069 0.000 2.452 144 L HA 0.195 4.535 4.340 0.000 0.000 0.267 144 L C -1.016 175.878 176.870 0.040 0.000 1.188 144 L CA -1.489 53.379 54.840 0.047 0.000 0.821 144 L CB -0.065 42.013 42.059 0.030 0.000 1.102 144 L HN 0.434 nan 8.230 nan 0.000 0.470 145 P HA -0.252 nan 4.420 nan 0.000 0.216 145 P C 1.367 178.659 177.300 -0.013 0.000 1.157 145 P CA 1.325 64.428 63.100 0.006 0.000 0.880 145 P CB 0.179 31.877 31.700 -0.004 0.000 0.791 146 E N -0.969 119.224 120.200 -0.012 0.000 2.070 146 E HA -0.195 4.155 4.350 0.000 0.000 0.197 146 E C 1.482 178.071 176.600 -0.018 0.000 1.004 146 E CA 2.104 58.489 56.400 -0.025 0.000 0.805 146 E CB -0.517 29.169 29.700 -0.024 0.000 0.744 146 E HN 0.167 nan 8.360 nan 0.000 0.451 147 T N 0.238 114.801 114.554 0.015 0.000 2.867 147 T HA -0.079 4.271 4.350 0.000 0.000 0.268 147 T C 1.916 176.660 174.700 0.074 0.000 1.057 147 T CA 1.028 63.164 62.100 0.061 0.000 1.136 147 T CB -0.071 68.864 68.868 0.110 0.000 0.874 147 T HN 0.035 nan 8.240 nan 0.000 0.466 148 V N 1.707 121.639 119.914 0.031 0.000 2.343 148 V HA -0.113 4.007 4.120 0.000 0.000 0.247 148 V C 2.893 178.910 176.094 -0.129 0.000 1.051 148 V CA 1.959 64.248 62.300 -0.018 0.000 1.036 148 V CB -1.406 30.410 31.823 -0.011 0.000 0.654 148 V HN 0.585 nan 8.190 nan 0.000 0.451 149 G N -0.222 108.503 108.800 -0.125 0.000 2.440 149 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 149 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 149 G C 1.749 176.592 174.900 -0.095 0.000 1.154 149 G CA 0.626 45.632 45.100 -0.157 0.000 0.767 149 G HN 0.393 nan 8.290 nan 0.000 0.552 150 R N -0.173 120.313 120.500 -0.024 0.000 2.073 150 R HA 0.046 4.386 4.340 0.000 0.000 0.234 150 R C 2.663 179.069 176.300 0.177 0.000 1.134 150 R CA 0.990 57.118 56.100 0.048 0.000 0.952 150 R CB -0.684 29.604 30.300 -0.021 0.000 0.850 150 R HN 0.356 nan 8.270 nan 0.000 0.433 151 L N 0.333 121.669 121.223 0.189 0.000 2.191 151 L HA -0.100 4.240 4.340 0.000 0.000 0.212 151 L C 2.513 179.415 176.870 0.054 0.000 1.103 151 L CA 0.895 55.824 54.840 0.149 0.000 0.769 151 L CB -0.441 41.690 42.059 0.121 0.000 0.908 151 L HN 0.211 nan 8.230 nan 0.000 0.438 152 A N -0.177 122.603 122.820 -0.067 0.000 2.119 152 A HA -0.127 4.193 4.320 0.000 0.000 0.217 152 A C 2.196 179.765 177.584 -0.025 0.000 1.153 152 A CA 0.971 52.926 52.037 -0.138 0.000 0.692 152 A CB -0.224 18.383 19.000 -0.656 0.000 0.799 152 A HN 0.326 nan 8.150 nan 0.000 0.458 153 K N -0.069 120.327 120.400 -0.007 0.000 2.365 153 K HA 0.061 4.381 4.320 0.000 0.000 0.199 153 K C -0.037 176.583 176.600 0.034 0.000 1.045 153 K CA 0.246 56.543 56.287 0.017 0.000 0.962 153 K CB -0.135 32.381 32.500 0.027 0.000 0.759 153 K HN 0.304 nan 8.250 nan 0.000 0.469 154 V N 2.470 122.410 119.914 0.042 0.000 2.485 154 V HA -0.085 4.035 4.120 0.000 0.000 0.287 154 V C 1.543 177.652 176.094 0.025 0.000 1.022 154 V CA 0.248 62.562 62.300 0.023 0.000 1.067 154 V CB 1.151 32.975 31.823 0.002 0.000 0.967 154 V HN 0.131 nan 8.190 nan 0.000 0.479 155 K N 4.291 124.699 120.400 0.013 0.000 2.173 155 K HA -0.210 4.111 4.320 0.000 0.000 0.207 155 K C 1.633 178.237 176.600 0.006 0.000 1.046 155 K CA 2.144 58.439 56.287 0.013 0.000 0.929 155 K CB -0.440 32.063 32.500 0.004 0.000 0.720 155 K HN 0.837 nan 8.250 nan 0.000 0.453 156 N N -0.395 118.301 118.700 -0.005 0.000 2.392 156 N HA 0.200 4.940 4.740 0.000 0.000 0.177 156 N C -0.098 175.389 175.510 -0.038 0.000 1.066 156 N CA 0.224 53.260 53.050 -0.023 0.000 0.895 156 N CB 0.119 38.591 38.487 -0.026 0.000 0.988 156 N HN 0.363 nan 8.380 nan 0.000 0.457 157 I N 1.959 122.527 120.570 -0.003 0.000 2.297 157 I HA 0.156 4.326 4.170 0.000 0.000 0.291 157 I C 0.800 176.954 176.117 0.062 0.000 1.033 157 I CA -0.322 60.984 61.300 0.011 0.000 1.253 157 I CB 0.972 39.005 38.000 0.055 0.000 1.396 157 I HN 0.056 nan 8.210 nan 0.000 0.476 158 I N 2.408 122.878 120.570 -0.168 0.000 4.139 158 I HA 0.640 4.810 4.170 0.000 0.000 0.335 158 I C 0.702 176.255 176.117 -0.940 0.000 1.327 158 I CA -0.079 61.016 61.300 -0.342 0.000 1.112 158 I CB 0.467 38.228 38.000 -0.398 0.000 1.058 158 I HN 0.494 nan 8.210 nan 0.000 0.396 159 G N 0.880 109.000 108.800 -1.132 0.000 2.430 159 G HA2 0.605 4.565 3.960 0.000 0.000 0.300 159 G HA3 0.605 4.565 3.960 0.000 0.000 0.300 159 G C -2.160 172.352 174.900 -0.647 0.000 1.330 159 G CA -0.508 43.749 45.100 -1.404 0.000 0.813 159 G HN 0.166 nan 8.290 nan 0.000 0.487 160 I N -0.264 120.117 120.570 -0.315 0.000 2.692 160 I HA 0.585 4.755 4.170 0.000 0.000 0.293 160 I C -0.831 175.287 176.117 0.002 0.000 1.200 160 I CA -0.957 60.328 61.300 -0.024 0.000 1.036 160 I CB 2.144 40.260 38.000 0.193 0.000 1.258 160 I HN 0.471 nan 8.210 nan 0.000 0.421 161 K N 6.653 127.053 120.400 0.002 0.000 2.266 161 K HA 0.238 4.559 4.320 0.000 0.000 0.274 161 K C -0.670 175.978 176.600 0.081 0.000 1.090 161 K CA -0.366 55.899 56.287 -0.035 0.000 0.925 161 K CB 0.640 33.041 32.500 -0.165 0.000 1.225 161 K HN 0.437 nan 8.250 nan 0.000 0.458 162 E N 3.453 123.684 120.200 0.051 0.000 2.044 162 E HA 0.187 4.537 4.350 0.000 0.000 0.282 162 E C -0.587 176.040 176.600 0.045 0.000 1.031 162 E CA -0.110 56.370 56.400 0.135 0.000 0.824 162 E CB 1.472 31.362 29.700 0.318 0.000 1.076 162 E HN 0.704 nan 8.360 nan 0.000 0.395 163 A N 3.109 125.989 122.820 0.101 0.000 2.574 163 A HA 0.058 4.378 4.320 0.000 0.000 0.283 163 A C 1.501 179.114 177.584 0.048 0.000 1.270 163 A CA 0.203 52.279 52.037 0.064 0.000 0.945 163 A CB -0.177 18.928 19.000 0.175 0.000 1.127 163 A HN 0.530 nan 8.150 nan 0.000 0.522 164 T N -3.913 110.679 114.554 0.064 0.000 2.904 164 T HA 0.251 4.601 4.350 0.000 0.000 0.267 164 T C 1.740 176.451 174.700 0.020 0.000 1.059 164 T CA 1.340 63.467 62.100 0.045 0.000 1.137 164 T CB -0.336 68.569 68.868 0.061 0.000 0.879 164 T HN 1.589 nan 8.240 nan 0.000 0.467 165 G N 1.654 110.472 108.800 0.031 0.000 2.179 165 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 165 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 165 G C 0.044 174.970 174.900 0.043 0.000 0.977 165 G CA 0.086 45.198 45.100 0.020 0.000 0.641 165 G HN 0.819 nan 8.290 nan 0.000 0.533 166 N N 0.746 119.481 118.700 0.058 0.000 2.437 166 N HA 0.473 5.213 4.740 0.000 0.000 0.243 166 N C 1.514 177.057 175.510 0.056 0.000 1.041 166 N CA -0.456 52.620 53.050 0.043 0.000 0.940 166 N CB 0.502 39.009 38.487 0.034 0.000 1.133 166 N HN 0.210 nan 8.380 nan 0.000 0.506 167 L N 1.909 123.151 121.223 0.031 0.000 2.376 167 L HA -0.070 4.270 4.340 0.000 0.000 0.219 167 L C 2.105 178.937 176.870 -0.065 0.000 1.133 167 L CA 1.009 55.847 54.840 -0.003 0.000 0.816 167 L CB -0.490 41.560 42.059 -0.014 0.000 0.933 167 L HN 0.608 nan 8.230 nan 0.000 0.449 168 T N -3.105 111.425 114.554 -0.040 0.000 2.897 168 T HA -0.160 4.190 4.350 0.000 0.000 0.271 168 T C 1.941 176.607 174.700 -0.057 0.000 1.084 168 T CA 0.576 62.646 62.100 -0.051 0.000 1.123 168 T CB -0.246 68.604 68.868 -0.030 0.000 0.865 168 T HN 0.199 nan 8.240 nan 0.000 0.496 169 R N 0.880 121.358 120.500 -0.037 0.000 2.189 169 R HA 0.132 4.472 4.340 0.000 0.000 0.223 169 R C 2.448 178.702 176.300 -0.075 0.000 1.092 169 R CA 0.523 56.611 56.100 -0.019 0.000 0.989 169 R CB -1.347 28.984 30.300 0.050 0.000 0.876 169 R HN 0.421 nan 8.270 nan 0.000 0.457 170 V N 2.153 121.943 119.914 -0.206 0.000 2.233 170 V HA -0.236 3.884 4.120 0.000 0.000 0.247 170 V C 1.902 177.882 176.094 -0.190 0.000 1.050 170 V CA 1.868 63.955 62.300 -0.354 0.000 1.010 170 V CB -0.410 31.029 31.823 -0.640 0.000 0.637 170 V HN 0.336 nan 8.190 nan 0.000 0.444 171 N N -0.631 117.977 118.700 -0.155 0.000 2.446 171 N HA -0.071 4.669 4.740 0.000 0.000 0.179 171 N C 1.880 177.351 175.510 -0.065 0.000 1.054 171 N CA 0.586 53.576 53.050 -0.101 0.000 0.905 171 N CB 0.052 38.481 38.487 -0.096 0.000 0.973 171 N HN 0.609 nan 8.380 nan 0.000 0.448 172 Q N 0.390 120.155 119.800 -0.058 0.000 2.123 172 Q HA 0.046 4.386 4.340 0.000 0.000 0.199 172 Q C 1.891 177.870 176.000 -0.034 0.000 0.966 172 Q CA 0.860 56.640 55.803 -0.039 0.000 0.845 172 Q CB 0.178 28.899 28.738 -0.028 0.000 0.907 172 Q HN 0.363 nan 8.270 nan 0.000 0.439 173 I N 0.541 121.095 120.570 -0.026 0.000 2.277 173 I HA -0.230 3.940 4.170 0.000 0.000 0.243 173 I C 2.447 178.547 176.117 -0.028 0.000 1.094 173 I CA 0.898 62.188 61.300 -0.017 0.000 1.393 173 I CB -0.173 37.856 38.000 0.048 0.000 1.078 173 I HN 0.095 nan 8.210 nan 0.000 0.417 174 K N 1.692 122.089 120.400 -0.005 0.000 2.063 174 K HA -0.257 4.063 4.320 0.000 0.000 0.208 174 K C 1.947 178.543 176.600 -0.008 0.000 1.048 174 K CA 2.100 58.398 56.287 0.018 0.000 0.928 174 K CB -0.146 32.356 32.500 0.003 0.000 0.713 174 K HN 0.509 nan 8.250 nan 0.000 0.442 175 E N 0.369 120.553 120.200 -0.027 0.000 2.418 175 E HA -0.141 4.209 4.350 0.000 0.000 0.197 175 E C 1.508 178.083 176.600 -0.041 0.000 1.026 175 E CA 0.651 57.034 56.400 -0.029 0.000 0.862 175 E CB -0.049 29.632 29.700 -0.030 0.000 0.799 175 E HN 0.390 nan 8.360 nan 0.000 0.518 176 L N 1.279 122.465 121.223 -0.062 0.000 2.640 176 L HA 0.218 4.558 4.340 0.000 0.000 0.230 176 L C 0.491 177.284 176.870 -0.128 0.000 1.123 176 L CA -0.413 54.376 54.840 -0.085 0.000 0.900 176 L CB 0.938 42.942 42.059 -0.092 0.000 1.146 176 L HN 0.107 nan 8.230 nan 0.000 0.484 177 V N -4.629 115.205 119.914 -0.133 0.000 3.074 177 V HA 0.652 4.772 4.120 0.000 0.000 0.314 177 V C 0.272 176.330 176.094 -0.059 0.000 1.117 177 V CA -0.891 61.294 62.300 -0.192 0.000 1.014 177 V CB 1.624 33.178 31.823 -0.449 0.000 1.057 177 V HN 0.112 nan 8.190 nan 0.000 0.438 178 S N 0.162 115.848 115.700 -0.024 0.000 2.596 178 S HA 0.353 4.823 4.470 0.000 0.000 0.260 178 S C 1.095 175.746 174.600 0.086 0.000 1.336 178 S CA 0.648 58.868 58.200 0.034 0.000 0.993 178 S CB 0.560 63.785 63.200 0.042 0.000 0.923 178 S HN 1.645 nan 8.310 nan 0.000 0.567 179 D N 0.280 120.723 120.400 0.071 0.000 2.264 179 D HA -0.044 4.596 4.640 0.000 0.000 0.208 179 D C 1.226 177.570 176.300 0.074 0.000 0.966 179 D CA 1.223 55.275 54.000 0.086 0.000 0.864 179 D CB -0.740 40.099 40.800 0.065 0.000 0.933 179 D HN 0.705 nan 8.370 nan 0.000 0.499 180 D N -1.247 119.191 120.400 0.063 0.000 2.277 180 D HA 0.075 4.715 4.640 0.000 0.000 0.208 180 D C 0.343 176.649 176.300 0.009 0.000 0.962 180 D CA -0.143 53.870 54.000 0.022 0.000 0.865 180 D CB -0.392 40.426 40.800 0.031 0.000 0.939 180 D HN 0.516 nan 8.370 nan 0.000 0.510 181 F N 1.875 121.785 119.950 -0.067 0.000 2.504 181 F HA 0.083 4.610 4.527 0.000 0.000 0.369 181 F C 0.185 175.934 175.800 -0.086 0.000 1.082 181 F CA -0.441 57.519 58.000 -0.067 0.000 1.216 181 F CB 0.595 39.581 39.000 -0.023 0.000 1.108 181 F HN -0.371 nan 8.300 nan 0.000 0.554 182 V N 7.255 126.868 119.914 -0.502 0.000 2.498 182 V HA 0.196 4.316 4.120 0.000 0.000 0.279 182 V C -0.286 175.775 176.094 -0.056 0.000 1.048 182 V CA -0.720 61.387 62.300 -0.322 0.000 0.967 182 V CB 1.075 32.715 31.823 -0.305 0.000 0.988 182 V HN 0.383 nan 8.190 nan 0.000 0.473 183 L N 6.661 128.138 121.223 0.423 0.000 2.298 183 L HA 0.600 4.940 4.340 0.000 0.000 0.284 183 L C -0.356 176.784 176.870 0.449 0.000 1.013 183 L CA -0.258 54.844 54.840 0.437 0.000 0.824 183 L CB 1.073 43.397 42.059 0.441 0.000 1.221 183 L HN 0.474 nan 8.230 nan 0.000 0.418 184 L N 1.571 122.906 121.223 0.187 0.000 2.362 184 L HA 0.531 4.871 4.340 0.000 0.000 0.275 184 L C 0.491 177.026 176.870 -0.559 0.000 0.998 184 L CA -0.500 54.282 54.840 -0.095 0.000 0.820 184 L CB 2.143 44.152 42.059 -0.082 0.000 1.270 184 L HN 0.585 nan 8.230 nan 0.000 0.415 185 S N 1.239 116.328 115.700 -1.018 0.000 2.564 185 S HA 0.368 4.838 4.470 0.000 0.000 0.278 185 S C 0.828 175.136 174.600 -0.486 0.000 1.333 185 S CA 0.035 57.548 58.200 -1.146 0.000 1.048 185 S CB 1.014 63.608 63.200 -1.010 0.000 0.900 185 S HN 0.811 nan 8.310 nan 0.000 0.505 186 G N 2.363 110.964 108.800 -0.332 0.000 3.899 186 G HA2 0.273 4.233 3.960 0.000 0.000 0.293 186 G HA3 0.273 4.233 3.960 0.000 0.000 0.293 186 G C -0.600 174.224 174.900 -0.128 0.000 1.054 186 G CA -0.359 44.636 45.100 -0.174 0.000 0.846 186 G HN 0.704 nan 8.290 nan 0.000 0.525 187 D N -0.385 119.903 120.400 -0.188 0.000 2.358 187 D HA 0.217 4.857 4.640 0.000 0.000 0.253 187 D C 0.676 176.851 176.300 -0.209 0.000 1.288 187 D CA -0.513 53.378 54.000 -0.182 0.000 0.950 187 D CB 1.049 41.760 40.800 -0.148 0.000 1.197 187 D HN -0.146 nan 8.370 nan 0.000 0.550 188 D N 2.328 122.604 120.400 -0.207 0.000 2.116 188 D HA -0.212 4.428 4.640 0.000 0.000 0.193 188 D C 1.788 177.744 176.300 -0.574 0.000 0.998 188 D CA 1.379 55.153 54.000 -0.377 0.000 0.836 188 D CB 0.181 40.835 40.800 -0.243 0.000 0.951 188 D HN 0.550 nan 8.370 nan 0.000 0.449 189 A N 0.593 123.241 122.820 -0.286 0.000 2.015 189 A HA -0.113 4.207 4.320 0.000 0.000 0.219 189 A C 2.112 179.657 177.584 -0.065 0.000 1.163 189 A CA 1.863 53.840 52.037 -0.100 0.000 0.646 189 A CB -0.159 18.841 19.000 -0.001 0.000 0.806 189 A HN 0.301 nan 8.150 nan 0.000 0.448 190 S N -1.536 114.114 115.700 -0.084 0.000 2.568 190 S HA 0.545 5.015 4.470 0.000 0.000 0.232 190 S C 1.501 176.106 174.600 0.009 0.000 0.975 190 S CA 0.546 58.736 58.200 -0.016 0.000 0.949 190 S CB 0.229 63.436 63.200 0.011 0.000 0.829 190 S HN 0.663 nan 8.310 nan 0.000 0.479 191 A N 1.904 124.680 122.820 -0.072 0.000 1.930 191 A HA 0.124 4.444 4.320 0.000 0.000 0.217 191 A C 2.037 179.656 177.584 0.058 0.000 1.175 191 A CA 1.261 53.263 52.037 -0.058 0.000 0.627 191 A CB -0.684 18.221 19.000 -0.160 0.000 0.815 191 A HN 0.520 nan 8.150 nan 0.000 0.443 192 L N 0.206 121.462 121.223 0.054 0.000 2.027 192 L HA -0.137 4.203 4.340 0.000 0.000 0.206 192 L C 1.624 178.537 176.870 0.072 0.000 1.074 192 L CA 2.403 57.301 54.840 0.097 0.000 0.745 192 L CB -0.768 41.359 42.059 0.114 0.000 0.898 192 L HN 0.321 nan 8.230 nan 0.000 0.433 193 D N -0.789 119.638 120.400 0.045 0.000 2.133 193 D HA -0.292 4.348 4.640 0.000 0.000 0.195 193 D C 2.060 178.369 176.300 0.015 0.000 0.997 193 D CA 1.785 55.783 54.000 -0.003 0.000 0.840 193 D CB -0.416 40.390 40.800 0.009 0.000 0.947 193 D HN 0.435 nan 8.370 nan 0.000 0.452 194 F N 0.612 120.521 119.950 -0.067 0.000 2.102 194 F HA -0.177 4.350 4.527 0.000 0.000 0.298 194 F C 2.443 178.200 175.800 -0.071 0.000 1.105 194 F CA 1.321 59.284 58.000 -0.061 0.000 1.239 194 F CB -0.087 38.887 39.000 -0.043 0.000 0.991 194 F HN -0.138 nan 8.300 nan 0.000 0.474 195 M N -0.304 119.459 119.600 0.271 0.000 2.229 195 M HA -0.230 4.250 4.480 0.000 0.000 0.264 195 M C 2.260 178.576 176.300 0.027 0.000 1.063 195 M CA 1.726 57.124 55.300 0.164 0.000 1.114 195 M CB -0.553 32.167 32.600 0.200 0.000 1.387 195 M HN 0.301 nan 8.290 nan 0.000 0.420 196 Q N 0.903 120.630 119.800 -0.121 0.000 2.224 196 Q HA -0.100 4.240 4.340 0.000 0.000 0.203 196 Q C 1.716 177.470 176.000 -0.410 0.000 0.970 196 Q CA 1.053 56.513 55.803 -0.572 0.000 0.865 196 Q CB 0.036 28.285 28.738 -0.814 0.000 0.922 196 Q HN 0.516 nan 8.270 nan 0.000 0.445 197 L N -1.360 119.699 121.223 -0.272 0.000 2.478 197 L HA 0.138 4.478 4.340 0.000 0.000 0.223 197 L C 1.224 177.958 176.870 -0.227 0.000 1.140 197 L CA 0.764 55.455 54.840 -0.247 0.000 0.842 197 L CB 0.366 42.267 42.059 -0.262 0.000 0.953 197 L HN 0.535 nan 8.230 nan 0.000 0.452 198 G N -1.433 107.235 108.800 -0.221 0.000 2.559 198 G HA2 -0.140 3.820 3.960 0.000 0.000 0.202 198 G HA3 -0.140 3.820 3.960 0.000 0.000 0.202 198 G C 0.558 175.241 174.900 -0.361 0.000 0.992 198 G CA -0.426 44.541 45.100 -0.223 0.000 0.764 198 G HN 0.383 nan 8.290 nan 0.000 0.525 199 G N -0.558 108.066 108.800 -0.293 0.000 2.554 199 G HA2 0.430 4.390 3.960 0.000 0.000 0.238 199 G HA3 0.430 4.390 3.960 0.000 0.000 0.238 199 G C 0.349 175.168 174.900 -0.136 0.000 1.259 199 G CA 0.202 45.252 45.100 -0.082 0.000 0.843 199 G HN 0.429 nan 8.290 nan 0.000 0.582 200 H N -0.173 119.027 119.070 0.217 0.000 2.622 200 H HA 0.406 4.962 4.556 0.000 0.000 0.269 200 H C 1.308 176.698 175.328 0.104 0.000 0.977 200 H CA 0.700 56.827 56.048 0.131 0.000 1.179 200 H CB 0.902 30.722 29.762 0.095 0.000 1.458 200 H HN 0.865 nan 8.280 nan 0.000 0.531 201 G N -0.630 108.282 108.800 0.185 0.000 2.323 201 G HA2 0.309 4.269 3.960 0.000 0.000 0.291 201 G HA3 0.309 4.269 3.960 0.000 0.000 0.291 201 G C -1.942 172.949 174.900 -0.015 0.000 1.278 201 G CA -0.092 45.060 45.100 0.087 0.000 0.860 201 G HN 0.129 nan 8.290 nan 0.000 0.504 202 V N -0.043 119.837 119.914 -0.057 0.000 2.851 202 V HA 0.704 4.824 4.120 0.000 0.000 0.307 202 V C -1.073 174.953 176.094 -0.113 0.000 1.129 202 V CA -0.867 61.352 62.300 -0.136 0.000 0.932 202 V CB 1.658 33.408 31.823 -0.121 0.000 1.024 202 V HN 0.755 nan 8.190 nan 0.000 0.426 203 I N 5.571 126.051 120.570 -0.150 0.000 2.304 203 I HA 0.493 4.663 4.170 0.000 0.000 0.291 203 I C 0.190 176.241 176.117 -0.111 0.000 1.018 203 I CA 0.247 61.466 61.300 -0.135 0.000 1.260 203 I CB 1.575 39.468 38.000 -0.179 0.000 1.390 203 I HN 0.640 nan 8.210 nan 0.000 0.475 204 S N 4.516 120.174 115.700 -0.070 0.000 2.513 204 S HA 0.481 4.951 4.470 0.000 0.000 0.299 204 S C 0.583 175.195 174.600 0.020 0.000 1.087 204 S CA -0.681 57.507 58.200 -0.019 0.000 1.012 204 S CB 1.898 65.096 63.200 -0.003 0.000 1.044 204 S HN 0.344 nan 8.310 nan 0.000 0.485 205 V N 3.995 123.955 119.914 0.078 0.000 2.426 205 V HA -0.027 4.093 4.120 0.000 0.000 0.242 205 V C 2.497 178.648 176.094 0.096 0.000 1.036 205 V CA 1.941 64.285 62.300 0.074 0.000 1.044 205 V CB -1.115 30.752 31.823 0.073 0.000 0.688 205 V HN 0.954 nan 8.190 nan 0.000 0.462 206 T N 1.208 115.857 114.554 0.159 0.000 2.721 206 T HA -0.262 4.088 4.350 0.000 0.000 0.268 206 T C 2.001 176.801 174.700 0.166 0.000 1.038 206 T CA 1.779 63.996 62.100 0.195 0.000 1.145 206 T CB -0.488 68.589 68.868 0.349 0.000 0.858 206 T HN 0.554 nan 8.240 nan 0.000 0.459 207 A N 1.689 124.598 122.820 0.148 0.000 2.076 207 A HA -0.168 4.152 4.320 0.000 0.000 0.220 207 A C 2.088 179.842 177.584 0.284 0.000 1.160 207 A CA 1.798 53.934 52.037 0.165 0.000 0.653 207 A CB -0.868 18.183 19.000 0.086 0.000 0.801 207 A HN 0.578 nan 8.150 nan 0.000 0.455 208 N N -0.530 118.312 118.700 0.236 0.000 2.192 208 N HA -0.137 4.603 4.740 0.000 0.000 0.188 208 N C 1.325 176.996 175.510 0.269 0.000 1.013 208 N CA 2.085 55.314 53.050 0.298 0.000 0.863 208 N CB -0.068 38.506 38.487 0.145 0.000 0.990 208 N HN 0.570 nan 8.380 nan 0.000 0.430 209 V N -5.394 114.635 119.914 0.191 0.000 3.548 209 V HA 0.585 4.705 4.120 0.000 0.000 0.279 209 V C 0.539 176.737 176.094 0.174 0.000 1.446 209 V CA 0.238 62.600 62.300 0.103 0.000 1.023 209 V CB 0.426 32.259 31.823 0.018 0.000 0.820 209 V HN 0.083 nan 8.190 nan 0.000 0.438 210 A N 0.230 123.171 122.820 0.201 0.000 3.105 210 A HA 0.879 5.199 4.320 0.000 0.000 0.297 210 A C 1.475 179.150 177.584 0.152 0.000 0.977 210 A CA 0.458 52.592 52.037 0.161 0.000 1.020 210 A CB 0.258 19.322 19.000 0.107 0.000 1.098 210 A HN 0.747 nan 8.150 nan 0.000 0.497 211 A N 0.584 123.508 122.820 0.174 0.000 1.902 211 A HA -0.159 4.161 4.320 0.000 0.000 0.217 211 A C 2.115 179.690 177.584 -0.015 0.000 1.181 211 A CA 1.829 53.892 52.037 0.044 0.000 0.623 211 A CB -0.332 18.545 19.000 -0.205 0.000 0.818 211 A HN 0.632 nan 8.150 nan 0.000 0.443 212 R N -0.556 119.926 120.500 -0.030 0.000 2.062 212 R HA -0.133 4.207 4.340 0.000 0.000 0.231 212 R C 1.663 177.971 176.300 0.014 0.000 1.136 212 R CA 1.669 57.755 56.100 -0.025 0.000 0.948 212 R CB -0.348 29.942 30.300 -0.017 0.000 0.845 212 R HN 0.395 nan 8.270 nan 0.000 0.430 213 D N 0.015 120.438 120.400 0.037 0.000 2.123 213 D HA -0.194 4.446 4.640 0.000 0.000 0.196 213 D C 1.863 178.199 176.300 0.060 0.000 0.992 213 D CA 1.242 55.271 54.000 0.049 0.000 0.833 213 D CB -0.035 40.799 40.800 0.056 0.000 0.954 213 D HN 0.212 nan 8.370 nan 0.000 0.455 214 M N 0.250 119.893 119.600 0.071 0.000 2.117 214 M HA -0.064 4.417 4.480 0.000 0.000 0.262 214 M C 2.278 178.610 176.300 0.054 0.000 1.065 214 M CA 0.859 56.209 55.300 0.082 0.000 1.114 214 M CB -1.075 31.581 32.600 0.093 0.000 1.361 214 M HN -0.025 nan 8.290 nan 0.000 0.408 215 A N -0.492 122.347 122.820 0.031 0.000 1.902 215 A HA -0.223 4.097 4.320 0.000 0.000 0.217 215 A C 2.101 179.698 177.584 0.022 0.000 1.181 215 A CA 1.968 54.014 52.037 0.015 0.000 0.623 215 A CB -0.719 18.277 19.000 -0.007 0.000 0.818 215 A HN 0.497 nan 8.150 nan 0.000 0.443 216 Q N -0.528 119.287 119.800 0.025 0.000 2.079 216 Q HA -0.128 4.212 4.340 0.000 0.000 0.200 216 Q C 2.028 178.055 176.000 0.045 0.000 0.974 216 Q CA 2.137 57.958 55.803 0.030 0.000 0.840 216 Q CB -0.406 28.349 28.738 0.027 0.000 0.898 216 Q HN 0.665 nan 8.270 nan 0.000 0.430 217 M N -0.981 118.653 119.600 0.058 0.000 2.086 217 M HA -0.196 4.284 4.480 0.000 0.000 0.261 217 M C 1.840 178.186 176.300 0.077 0.000 1.067 217 M CA 1.839 57.186 55.300 0.078 0.000 1.116 217 M CB -0.215 32.444 32.600 0.099 0.000 1.348 217 M HN 0.422 nan 8.290 nan 0.000 0.407 218 C N 0.265 119.605 119.300 0.066 0.000 2.435 218 C HA -0.099 4.362 4.460 0.000 0.000 0.279 218 C C 2.644 177.662 174.990 0.046 0.000 1.321 218 C CA 0.952 60.008 59.018 0.063 0.000 1.752 218 C CB -1.055 26.715 27.740 0.050 0.000 1.959 218 C HN 0.590 nan 8.230 nan 0.000 0.500 219 K N 0.794 121.213 120.400 0.031 0.000 2.025 219 K HA -0.078 4.242 4.320 0.000 0.000 0.207 219 K C 1.916 178.513 176.600 -0.004 0.000 1.049 219 K CA 1.233 57.528 56.287 0.014 0.000 0.933 219 K CB -0.235 32.275 32.500 0.015 0.000 0.714 219 K HN 0.423 nan 8.250 nan 0.000 0.438 220 L N 0.513 121.747 121.223 0.019 0.000 2.079 220 L HA -0.202 4.138 4.340 0.000 0.000 0.210 220 L C 2.584 179.386 176.870 -0.113 0.000 1.081 220 L CA 1.297 56.146 54.840 0.014 0.000 0.752 220 L CB -0.546 41.554 42.059 0.069 0.000 0.896 220 L HN 0.297 nan 8.230 nan 0.000 0.433 221 A N -0.018 122.784 122.820 -0.029 0.000 1.902 221 A HA -0.180 4.140 4.320 0.000 0.000 0.217 221 A C 2.490 180.026 177.584 -0.080 0.000 1.181 221 A CA 1.796 53.840 52.037 0.011 0.000 0.623 221 A CB -0.695 18.424 19.000 0.198 0.000 0.818 221 A HN 0.410 nan 8.150 nan 0.000 0.443 222 A N -0.477 122.314 122.820 -0.048 0.000 2.014 222 A HA -0.060 4.260 4.320 0.000 0.000 0.218 222 A C 1.732 179.224 177.584 -0.152 0.000 1.163 222 A CA 1.399 53.411 52.037 -0.042 0.000 0.652 222 A CB -0.353 18.651 19.000 0.006 0.000 0.808 222 A HN 0.625 nan 8.150 nan 0.000 0.449 223 E N -1.453 118.580 120.200 -0.280 0.000 2.489 223 E HA 0.267 4.617 4.350 0.000 0.000 0.193 223 E C 1.114 177.252 176.600 -0.769 0.000 1.057 223 E CA 0.295 56.415 56.400 -0.466 0.000 0.866 223 E CB -0.027 29.372 29.700 -0.501 0.000 0.916 223 E HN 0.697 nan 8.360 nan 0.000 0.500 224 G N 1.506 109.831 108.800 -0.790 0.000 2.159 224 G HA2 -0.304 3.656 3.960 0.000 0.000 0.256 224 G HA3 -0.304 3.656 3.960 0.000 0.000 0.256 224 G C -0.110 174.109 174.900 -1.135 0.000 0.977 224 G CA 0.055 44.511 45.100 -1.073 0.000 0.652 224 G HN 0.518 nan 8.290 nan 0.000 0.531 225 H N -0.168 118.501 119.070 -0.668 0.000 2.680 225 H HA 0.459 5.015 4.556 0.000 0.000 0.224 225 H C 1.268 176.435 175.328 -0.269 0.000 1.866 225 H CA -0.686 55.149 56.048 -0.355 0.000 1.302 225 H CB -0.247 29.406 29.762 -0.181 0.000 1.709 225 H HN 0.378 nan 8.280 nan 0.000 0.537 226 F N 0.509 120.524 119.950 0.108 0.000 2.206 226 F HA -0.096 4.431 4.527 0.000 0.000 0.298 226 F C 2.518 178.358 175.800 0.067 0.000 1.090 226 F CA 0.465 58.506 58.000 0.069 0.000 1.323 226 F CB 0.068 39.094 39.000 0.043 0.000 1.028 226 F HN 0.521 nan 8.300 nan 0.000 0.492 227 A N 0.338 123.291 122.820 0.222 0.000 1.902 227 A HA -0.195 4.125 4.320 0.000 0.000 0.217 227 A C 1.943 179.587 177.584 0.101 0.000 1.181 227 A CA 1.856 53.976 52.037 0.139 0.000 0.623 227 A CB -0.614 18.447 19.000 0.101 0.000 0.818 227 A HN 0.310 nan 8.150 nan 0.000 0.443 228 E N -0.054 120.196 120.200 0.084 0.000 2.107 228 E HA 0.062 4.412 4.350 0.000 0.000 0.191 228 E C 2.172 178.818 176.600 0.077 0.000 0.982 228 E CA 1.139 57.573 56.400 0.057 0.000 0.809 228 E CB -0.384 29.329 29.700 0.023 0.000 0.756 228 E HN 0.576 nan 8.360 nan 0.000 0.459 229 A N 1.096 123.980 122.820 0.107 0.000 1.930 229 A HA -0.157 4.163 4.320 0.000 0.000 0.217 229 A C 1.950 179.609 177.584 0.124 0.000 1.175 229 A CA 1.144 53.253 52.037 0.120 0.000 0.627 229 A CB -0.275 18.819 19.000 0.157 0.000 0.815 229 A HN 0.070 nan 8.150 nan 0.000 0.443 230 R N -0.469 120.109 120.500 0.131 0.000 2.096 230 R HA -0.084 4.256 4.340 0.000 0.000 0.235 230 R C 1.972 178.324 176.300 0.087 0.000 1.127 230 R CA 1.433 57.600 56.100 0.112 0.000 0.968 230 R CB -0.764 29.599 30.300 0.104 0.000 0.861 230 R HN 0.394 nan 8.270 nan 0.000 0.440 231 V N 1.784 121.744 119.914 0.076 0.000 2.343 231 V HA -0.234 3.886 4.120 0.000 0.000 0.247 231 V C 2.333 178.463 176.094 0.061 0.000 1.051 231 V CA 1.716 64.053 62.300 0.062 0.000 1.036 231 V CB -0.404 31.450 31.823 0.050 0.000 0.654 231 V HN 0.241 nan 8.190 nan 0.000 0.451 232 I N 0.196 120.805 120.570 0.065 0.000 2.179 232 I HA -0.262 3.909 4.170 0.000 0.000 0.242 232 I C 2.455 178.608 176.117 0.060 0.000 1.088 232 I CA 1.874 63.211 61.300 0.062 0.000 1.357 232 I CB -0.596 37.445 38.000 0.067 0.000 1.051 232 I HN 0.394 nan 8.210 nan 0.000 0.409 233 N N 0.585 119.336 118.700 0.085 0.000 2.223 233 N HA -0.226 4.514 4.740 0.000 0.000 0.185 233 N C 1.891 177.426 175.510 0.042 0.000 1.016 233 N CA 1.194 54.308 53.050 0.106 0.000 0.863 233 N CB 0.104 38.683 38.487 0.153 0.000 0.983 233 N HN 0.494 nan 8.380 nan 0.000 0.429 234 Q N 0.119 119.943 119.800 0.041 0.000 2.119 234 Q HA -0.149 4.191 4.340 0.000 0.000 0.201 234 Q C 2.081 178.069 176.000 -0.019 0.000 0.972 234 Q CA 1.287 57.101 55.803 0.017 0.000 0.847 234 Q CB -0.013 28.752 28.738 0.044 0.000 0.903 234 Q HN 0.475 nan 8.270 nan 0.000 0.433 235 R N 0.149 120.664 120.500 0.025 0.000 2.193 235 R HA -0.015 4.325 4.340 0.000 0.000 0.213 235 R C 1.523 177.807 176.300 -0.027 0.000 1.055 235 R CA 0.865 57.010 56.100 0.075 0.000 0.995 235 R CB -0.139 30.235 30.300 0.123 0.000 0.893 235 R HN 0.168 nan 8.270 nan 0.000 0.459 236 L N 0.084 121.229 121.223 -0.130 0.000 2.567 236 L HA 0.174 4.514 4.340 0.000 0.000 0.225 236 L C 2.065 178.593 176.870 -0.569 0.000 1.119 236 L CA -0.169 54.477 54.840 -0.323 0.000 0.871 236 L CB -0.105 41.719 42.059 -0.392 0.000 1.036 236 L HN 0.207 nan 8.230 nan 0.000 0.459 237 M N 1.240 120.636 119.600 -0.339 0.000 2.099 237 M HA -0.029 4.451 4.480 0.000 0.000 0.262 237 M C -0.731 175.494 176.300 -0.126 0.000 1.067 237 M CA 1.931 57.119 55.300 -0.186 0.000 1.124 237 M CB -1.111 31.458 32.600 -0.053 0.000 1.353 237 M HN -0.098 nan 8.290 nan 0.000 0.410 238 P HA -0.184 nan 4.420 nan 0.000 0.216 238 P C 1.783 179.071 177.300 -0.020 0.000 1.154 238 P CA 1.487 64.523 63.100 -0.107 0.000 0.865 238 P CB -0.249 31.344 31.700 -0.177 0.000 0.789 239 L N -1.957 119.236 121.223 -0.049 0.000 2.046 239 L HA -0.222 4.119 4.340 0.000 0.000 0.208 239 L C 2.535 179.493 176.870 0.147 0.000 1.077 239 L CA 1.611 56.467 54.840 0.027 0.000 0.747 239 L CB -0.981 41.077 42.059 -0.002 0.000 0.896 239 L HN 0.168 nan 8.230 nan 0.000 0.432 240 H N -0.534 118.597 119.070 0.102 0.000 2.353 240 H HA -0.182 4.375 4.556 0.000 0.000 0.298 240 H C 2.014 177.465 175.328 0.205 0.000 1.103 240 H CA 1.828 57.965 56.048 0.147 0.000 1.293 240 H CB 0.016 29.828 29.762 0.082 0.000 1.372 240 H HN 0.478 nan 8.280 nan 0.000 0.501 241 N N 0.132 118.986 118.700 0.255 0.000 2.148 241 N HA -0.084 4.656 4.740 0.000 0.000 0.186 241 N C 1.469 177.123 175.510 0.241 0.000 1.031 241 N CA 0.540 53.711 53.050 0.202 0.000 0.848 241 N CB 0.235 38.785 38.487 0.106 0.000 1.005 241 N HN 0.060 nan 8.380 nan 0.000 0.427 242 K N 1.002 121.500 120.400 0.164 0.000 2.432 242 K HA 0.100 4.420 4.320 0.000 0.000 0.196 242 K C 1.430 178.086 176.600 0.092 0.000 1.038 242 K CA 0.302 56.658 56.287 0.115 0.000 0.986 242 K CB -0.203 32.340 32.500 0.071 0.000 0.782 242 K HN 0.298 nan 8.250 nan 0.000 0.485 243 L N -0.309 120.970 121.223 0.095 0.000 2.551 243 L HA -0.013 4.327 4.340 0.000 0.000 0.228 243 L C 0.572 177.209 176.870 -0.390 0.000 1.153 243 L CA 0.642 55.412 54.840 -0.117 0.000 0.851 243 L CB -0.190 41.769 42.059 -0.167 0.000 0.959 243 L HN 0.003 nan 8.230 nan 0.000 0.451 244 F N -2.831 117.148 119.950 0.050 0.000 2.735 244 F HA 0.138 4.665 4.527 0.000 0.000 0.304 244 F C 1.475 177.291 175.800 0.026 0.000 1.119 244 F CA -0.094 57.929 58.000 0.037 0.000 1.280 244 F CB 0.003 39.025 39.000 0.037 0.000 0.994 244 F HN -0.281 nan 8.300 nan 0.000 0.520 245 V N -0.112 119.875 119.914 0.122 0.000 2.515 245 V HA -0.090 4.031 4.120 0.000 0.000 0.250 245 V C 0.798 176.919 176.094 0.044 0.000 1.058 245 V CA 1.822 64.166 62.300 0.072 0.000 1.064 245 V CB -0.041 31.802 31.823 0.033 0.000 0.675 245 V HN 0.271 nan 8.190 nan 0.000 0.461 246 E N -0.556 119.659 120.200 0.025 0.000 2.369 246 E HA 0.399 4.749 4.350 0.000 0.000 0.270 246 E C -2.710 173.899 176.600 0.016 0.000 0.909 246 E CA -2.442 53.965 56.400 0.012 0.000 0.775 246 E CB 1.801 31.490 29.700 -0.019 0.000 1.270 246 E HN 0.052 nan 8.360 nan 0.000 0.445 247 P HA -0.147 nan 4.420 nan 0.000 0.261 247 P C -0.686 176.607 177.300 -0.012 0.000 1.173 247 P CA 0.447 63.569 63.100 0.037 0.000 0.760 247 P CB 0.259 31.978 31.700 0.031 0.000 0.783 248 N N 4.915 123.600 118.700 -0.025 0.000 2.492 248 N HA 0.036 4.776 4.740 0.000 0.000 0.262 248 N C -1.746 173.742 175.510 -0.037 0.000 1.202 248 N CA -1.096 51.880 53.050 -0.125 0.000 0.926 248 N CB 0.577 38.949 38.487 -0.192 0.000 1.078 248 N HN 0.235 nan 8.380 nan 0.000 0.454 249 P HA 0.224 nan 4.420 nan 0.000 0.257 249 P C 0.995 178.270 177.300 -0.041 0.000 1.737 249 P CA -0.112 62.946 63.100 -0.071 0.000 1.130 249 P CB 0.066 31.742 31.700 -0.040 0.000 1.572 250 I N 1.253 121.804 120.570 -0.031 0.000 2.099 250 I HA -0.169 4.001 4.170 0.000 0.000 0.239 250 I C -0.566 175.573 176.117 0.036 0.000 1.066 250 I CA 1.815 63.117 61.300 0.004 0.000 1.324 250 I CB -1.885 36.113 38.000 -0.005 0.000 1.037 250 I HN 0.078 nan 8.210 nan 0.000 0.401 251 P HA -0.123 nan 4.420 nan 0.000 0.216 251 P C 1.976 179.339 177.300 0.106 0.000 1.153 251 P CA 1.036 64.171 63.100 0.058 0.000 0.844 251 P CB 0.037 31.725 31.700 -0.020 0.000 0.787 252 V N -0.106 119.809 119.914 0.002 0.000 2.548 252 V HA -0.191 3.929 4.120 0.000 0.000 0.249 252 V C 2.128 178.232 176.094 0.017 0.000 1.055 252 V CA 1.828 64.129 62.300 0.001 0.000 1.065 252 V CB -0.788 31.004 31.823 -0.052 0.000 0.681 252 V HN 0.025 nan 8.190 nan 0.000 0.462 253 K N -1.363 119.055 120.400 0.030 0.000 2.057 253 K HA -0.224 4.096 4.320 0.000 0.000 0.206 253 K C 1.848 178.469 176.600 0.035 0.000 1.050 253 K CA 1.933 58.233 56.287 0.022 0.000 0.935 253 K CB -0.343 32.175 32.500 0.030 0.000 0.715 253 K HN 0.691 nan 8.250 nan 0.000 0.439 254 W N 1.498 122.773 121.300 -0.042 0.000 2.363 254 W HA -0.209 4.451 4.660 0.000 0.000 0.296 254 W C 2.013 178.510 176.519 -0.038 0.000 1.212 254 W CA 2.026 59.349 57.345 -0.036 0.000 1.260 254 W CB -0.238 29.203 29.460 -0.032 0.000 1.131 254 W HN 0.065 nan 8.180 nan 0.000 0.530 255 A N -0.591 122.192 122.820 -0.060 0.000 1.898 255 A HA -0.213 4.107 4.320 0.000 0.000 0.216 255 A C 1.981 179.383 177.584 -0.305 0.000 1.181 255 A CA 1.822 53.722 52.037 -0.227 0.000 0.620 255 A CB -1.474 17.527 19.000 0.002 0.000 0.819 255 A HN 0.391 nan 8.150 nan 0.000 0.442 256 C N -0.635 118.541 119.300 -0.206 0.000 2.425 256 C HA -0.063 4.397 4.460 0.000 0.000 0.277 256 C C 2.703 177.534 174.990 -0.265 0.000 1.280 256 C CA 1.324 60.217 59.018 -0.208 0.000 1.744 256 C CB -0.828 26.833 27.740 -0.132 0.000 1.989 256 C HN 0.649 nan 8.230 nan 0.000 0.491 257 K N 0.843 121.057 120.400 -0.310 0.000 2.097 257 K HA -0.157 4.163 4.320 0.000 0.000 0.205 257 K C 1.959 178.308 176.600 -0.419 0.000 1.050 257 K CA 1.493 57.588 56.287 -0.321 0.000 0.938 257 K CB -0.215 32.111 32.500 -0.291 0.000 0.718 257 K HN 0.339 nan 8.250 nan 0.000 0.442 258 E N 0.609 120.404 120.200 -0.675 0.000 2.153 258 E HA -0.132 4.218 4.350 0.000 0.000 0.194 258 E C 1.581 177.964 176.600 -0.361 0.000 0.988 258 E CA 0.846 56.865 56.400 -0.635 0.000 0.811 258 E CB -0.016 29.072 29.700 -1.021 0.000 0.746 258 E HN 0.137 nan 8.360 nan 0.000 0.466 259 L N -0.975 120.055 121.223 -0.323 0.000 2.492 259 L HA 0.241 4.581 4.340 0.000 0.000 0.223 259 L C 1.701 178.444 176.870 -0.211 0.000 1.132 259 L CA 1.325 56.022 54.840 -0.239 0.000 0.850 259 L CB -0.451 41.460 42.059 -0.246 0.000 0.966 259 L HN 0.368 nan 8.230 nan 0.000 0.454 260 G N -1.235 107.436 108.800 -0.213 0.000 2.157 260 G HA2 -0.294 3.666 3.960 0.000 0.000 0.248 260 G HA3 -0.294 3.666 3.960 0.000 0.000 0.248 260 G C 1.120 175.917 174.900 -0.171 0.000 0.979 260 G CA 0.505 45.504 45.100 -0.169 0.000 0.650 260 G HN 0.360 nan 8.290 nan 0.000 0.529 261 L N -0.075 121.019 121.223 -0.215 0.000 2.313 261 L HA 0.292 4.632 4.340 0.000 0.000 0.214 261 L C 1.511 178.290 176.870 -0.152 0.000 1.119 261 L CA 1.353 56.060 54.840 -0.222 0.000 0.809 261 L CB 0.034 41.895 42.059 -0.330 0.000 0.933 261 L HN 0.517 nan 8.230 nan 0.000 0.449 262 V N -5.705 114.127 119.914 -0.137 0.000 2.962 262 V HA 0.701 4.821 4.120 0.000 0.000 0.313 262 V C 0.610 176.652 176.094 -0.087 0.000 1.099 262 V CA -0.386 61.858 62.300 -0.093 0.000 0.971 262 V CB 1.563 33.340 31.823 -0.075 0.000 1.028 262 V HN -0.086 nan 8.190 nan 0.000 0.430 263 A N 2.208 124.992 122.820 -0.060 0.000 1.898 263 A HA 0.339 4.659 4.320 0.000 0.000 0.214 263 A C 1.329 178.886 177.584 -0.044 0.000 1.183 263 A CA 1.646 53.653 52.037 -0.050 0.000 0.622 263 A CB -0.445 18.535 19.000 -0.033 0.000 0.824 263 A HN 1.724 nan 8.150 nan 0.000 0.444 264 T N -2.484 112.049 114.554 -0.035 0.000 2.906 264 T HA 0.456 4.806 4.350 0.000 0.000 0.295 264 T C -0.652 174.038 174.700 -0.015 0.000 1.075 264 T CA 0.039 62.127 62.100 -0.020 0.000 1.005 264 T CB 1.910 70.776 68.868 -0.003 0.000 1.136 264 T HN 0.172 nan 8.240 nan 0.000 0.498 265 D N 0.506 120.912 120.400 0.010 0.000 2.427 265 D HA 0.137 4.777 4.640 0.000 0.000 0.224 265 D C 0.199 176.526 176.300 0.045 0.000 1.157 265 D CA -0.288 53.733 54.000 0.036 0.000 0.828 265 D CB -0.501 40.359 40.800 0.100 0.000 0.974 265 D HN 0.501 nan 8.370 nan 0.000 0.498 266 T N 1.106 115.676 114.554 0.028 0.000 2.928 266 T HA 0.284 4.634 4.350 0.000 0.000 0.305 266 T C 0.373 175.085 174.700 0.018 0.000 1.035 266 T CA 0.080 62.194 62.100 0.024 0.000 1.145 266 T CB 0.674 69.552 68.868 0.016 0.000 0.963 266 T HN 0.065 nan 8.240 nan 0.000 0.545 267 L N 2.491 123.724 121.223 0.017 0.000 2.260 267 L HA 0.638 4.978 4.340 0.000 0.000 0.265 267 L C 0.601 177.476 176.870 0.007 0.000 1.015 267 L CA -1.108 53.738 54.840 0.011 0.000 0.826 267 L CB 1.075 43.140 42.059 0.011 0.000 1.373 267 L HN 0.396 nan 8.230 nan 0.000 0.450 268 R N 0.443 120.945 120.500 0.003 0.000 2.460 268 R HA 0.501 4.841 4.340 0.000 0.000 0.303 268 R C -1.201 175.098 176.300 -0.001 0.000 0.968 268 R CA -1.180 54.921 56.100 0.001 0.000 0.889 268 R CB 1.270 31.569 30.300 -0.000 0.000 1.123 268 R HN 0.209 nan 8.270 nan 0.000 0.455 269 L N 4.403 125.625 121.223 -0.001 0.000 2.543 269 L HA 0.001 4.341 4.340 0.000 0.000 0.285 269 L C -1.044 175.822 176.870 -0.007 0.000 1.236 269 L CA -0.882 53.956 54.840 -0.003 0.000 0.871 269 L CB -0.003 42.054 42.059 -0.003 0.000 1.121 269 L HN 0.601 nan 8.230 nan 0.000 0.501 270 P HA 0.046 nan 4.420 nan 0.000 0.257 270 P C 0.035 177.334 177.300 -0.002 0.000 1.325 270 P CA -0.083 63.015 63.100 -0.004 0.000 0.850 270 P CB 0.390 32.087 31.700 -0.005 0.000 1.324 271 M N 1.031 120.630 119.600 -0.002 0.000 2.238 271 M HA 0.168 4.648 4.480 0.000 0.000 0.347 271 M C 0.768 177.069 176.300 0.002 0.000 1.173 271 M CA 0.645 55.946 55.300 0.001 0.000 1.147 271 M CB 0.165 32.765 32.600 0.001 0.000 1.547 271 M HN -0.041 nan 8.290 nan 0.000 0.455 272 T N 1.030 115.584 114.554 0.001 0.000 2.932 272 T HA 0.733 5.083 4.350 0.000 0.000 0.289 272 T C -2.643 172.057 174.700 -0.000 0.000 1.039 272 T CA -1.986 60.114 62.100 -0.000 0.000 1.024 272 T CB 1.257 70.122 68.868 -0.004 0.000 1.090 272 T HN 0.311 nan 8.240 nan 0.000 0.496 273 P HA 0.193 nan 4.420 nan 0.000 0.268 273 P C 0.036 177.321 177.300 -0.025 0.000 1.208 273 P CA -0.569 62.533 63.100 0.003 0.000 0.777 273 P CB 0.336 32.040 31.700 0.006 0.000 0.875 274 I N 1.531 122.075 120.570 -0.042 0.000 2.752 274 I HA 0.005 4.175 4.170 0.000 0.000 0.287 274 I C 0.837 176.868 176.117 -0.143 0.000 1.188 274 I CA 0.173 61.404 61.300 -0.115 0.000 1.427 274 I CB 0.574 38.445 38.000 -0.215 0.000 1.365 274 I HN 0.451 nan 8.210 nan 0.000 0.585 275 T N 2.296 116.768 114.554 -0.137 0.000 2.788 275 T HA 0.134 4.484 4.350 0.000 0.000 0.287 275 T C 0.842 175.433 174.700 -0.182 0.000 1.007 275 T CA -0.634 61.391 62.100 -0.124 0.000 1.005 275 T CB 0.982 69.798 68.868 -0.087 0.000 1.012 275 T HN 0.581 nan 8.240 nan 0.000 0.530 276 D N 0.477 120.791 120.400 -0.143 0.000 2.117 276 D HA -0.111 4.529 4.640 0.000 0.000 0.197 276 D C 2.217 178.421 176.300 -0.161 0.000 0.987 276 D CA 1.513 55.419 54.000 -0.156 0.000 0.829 276 D CB -0.532 40.211 40.800 -0.095 0.000 0.961 276 D HN 0.610 nan 8.370 nan 0.000 0.460 277 S N 0.088 115.717 115.700 -0.119 0.000 2.368 277 S HA -0.101 4.369 4.470 0.000 0.000 0.225 277 S C 2.135 176.658 174.600 -0.128 0.000 1.030 277 S CA 1.833 59.973 58.200 -0.099 0.000 0.999 277 S CB -0.492 62.669 63.200 -0.065 0.000 0.844 277 S HN 0.304 nan 8.310 nan 0.000 0.459 278 G N 1.018 109.724 108.800 -0.156 0.000 2.408 278 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 278 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 278 G C 1.581 176.294 174.900 -0.312 0.000 1.150 278 G CA 0.575 45.567 45.100 -0.180 0.000 0.776 278 G HN 0.514 nan 8.290 nan 0.000 0.542 279 R N 0.246 120.457 120.500 -0.481 0.000 2.083 279 R HA -0.086 4.254 4.340 0.000 0.000 0.237 279 R C 2.957 178.964 176.300 -0.489 0.000 1.137 279 R CA 2.102 57.689 56.100 -0.854 0.000 0.951 279 R CB -0.279 29.571 30.300 -0.750 0.000 0.851 279 R HN 0.466 nan 8.270 nan 0.000 0.434 280 E N -0.519 119.535 120.200 -0.243 0.000 2.107 280 E HA -0.112 4.238 4.350 0.000 0.000 0.191 280 E C 1.874 178.445 176.600 -0.049 0.000 0.982 280 E CA 1.562 57.902 56.400 -0.100 0.000 0.809 280 E CB -1.060 28.600 29.700 -0.065 0.000 0.756 280 E HN 0.415 nan 8.360 nan 0.000 0.459 281 T N 0.140 114.655 114.554 -0.065 0.000 2.777 281 T HA -0.091 4.259 4.350 0.000 0.000 0.266 281 T C 2.136 176.846 174.700 0.017 0.000 1.040 281 T CA 1.449 63.539 62.100 -0.018 0.000 1.141 281 T CB -0.165 68.687 68.868 -0.027 0.000 0.868 281 T HN 0.273 nan 8.240 nan 0.000 0.444 282 V N 0.989 120.906 119.914 0.004 0.000 2.488 282 V HA -0.018 4.102 4.120 0.000 0.000 0.246 282 V C 2.545 178.768 176.094 0.214 0.000 1.046 282 V CA 1.275 63.642 62.300 0.111 0.000 1.053 282 V CB -0.510 31.408 31.823 0.158 0.000 0.679 282 V HN 0.312 nan 8.190 nan 0.000 0.458 283 R N 0.258 120.898 120.500 0.234 0.000 2.096 283 R HA -0.141 4.199 4.340 0.000 0.000 0.235 283 R C 2.303 178.692 176.300 0.149 0.000 1.127 283 R CA 1.519 57.781 56.100 0.270 0.000 0.968 283 R CB -0.357 30.116 30.300 0.287 0.000 0.861 283 R HN 0.503 nan 8.270 nan 0.000 0.440 284 A N 0.455 123.339 122.820 0.107 0.000 1.972 284 A HA -0.091 4.229 4.320 0.000 0.000 0.219 284 A C 2.234 179.891 177.584 0.121 0.000 1.169 284 A CA 1.616 53.710 52.037 0.096 0.000 0.635 284 A CB -0.490 18.555 19.000 0.075 0.000 0.810 284 A HN 0.490 nan 8.150 nan 0.000 0.446 285 A N -0.500 122.387 122.820 0.112 0.000 1.968 285 A HA 0.114 4.434 4.320 0.000 0.000 0.217 285 A C 2.105 179.755 177.584 0.110 0.000 1.169 285 A CA 1.158 53.257 52.037 0.103 0.000 0.638 285 A CB -0.453 18.589 19.000 0.070 0.000 0.812 285 A HN 0.452 nan 8.150 nan 0.000 0.446 286 L N -0.605 120.683 121.223 0.108 0.000 2.056 286 L HA -0.165 4.175 4.340 0.000 0.000 0.207 286 L C 2.542 179.456 176.870 0.073 0.000 1.078 286 L CA 1.422 56.311 54.840 0.082 0.000 0.749 286 L CB -0.337 41.767 42.059 0.074 0.000 0.901 286 L HN 0.326 nan 8.230 nan 0.000 0.433 287 K N -1.317 119.130 120.400 0.079 0.000 2.103 287 K HA -0.169 4.151 4.320 0.000 0.000 0.204 287 K C 2.145 178.772 176.600 0.045 0.000 1.052 287 K CA 0.752 57.068 56.287 0.049 0.000 0.945 287 K CB -0.285 32.237 32.500 0.037 0.000 0.722 287 K HN 0.301 nan 8.250 nan 0.000 0.443 288 H N 0.855 119.934 119.070 0.016 0.000 2.353 288 H HA -0.084 4.472 4.556 0.000 0.000 0.298 288 H C 1.598 176.927 175.328 0.001 0.000 1.103 288 H CA 1.786 57.839 56.048 0.008 0.000 1.293 288 H CB 0.159 29.925 29.762 0.007 0.000 1.372 288 H HN 0.200 nan 8.280 nan 0.000 0.501 289 A N -0.563 122.354 122.820 0.161 0.000 2.208 289 A HA 0.226 4.546 4.320 0.000 0.000 0.209 289 A C 1.793 179.411 177.584 0.057 0.000 1.161 289 A CA 1.058 53.151 52.037 0.093 0.000 0.782 289 A CB -0.356 18.675 19.000 0.052 0.000 0.816 289 A HN 0.593 nan 8.150 nan 0.000 0.477 290 G N -1.251 107.573 108.800 0.041 0.000 2.149 290 G HA2 -0.222 3.738 3.960 0.000 0.000 0.235 290 G HA3 -0.222 3.738 3.960 0.000 0.000 0.235 290 G C 0.525 175.435 174.900 0.017 0.000 1.018 290 G CA 0.444 45.555 45.100 0.019 0.000 0.728 290 G HN 0.467 nan 8.290 nan 0.000 0.508 291 L N -1.429 119.805 121.223 0.018 0.000 2.556 291 L HA 0.492 4.832 4.340 0.000 0.000 0.226 291 L C 1.465 178.327 176.870 -0.013 0.000 1.089 291 L CA 0.319 55.163 54.840 0.006 0.000 0.864 291 L CB 0.102 42.165 42.059 0.007 0.000 1.067 291 L HN 0.265 nan 8.230 nan 0.000 0.477 292 L N 0.000 121.219 121.223 -0.006 0.000 2.949 292 L HA 0.000 4.340 4.340 0.000 0.000 0.249 292 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 292 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502