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 3pg9_1_H DATA FIRST_RESID 1 DATA SEQUENCE MIVVLKPGST EEDIRKVVKL AESYNLKCHI SKGQERTVIG IIGDDRYVVA DATA SEQUENCE DKFESLDCVE SVVRVLKPYK LVSREFHPED TVIDLGDVKI GNGYFTIIAG DATA SEQUENCE PCSVEGREML METAHFLSEL GVKVLRGGAY KPRTSPYSFQ GLGEKGLEYL DATA SEQUENCE REAADKYGMY VVTEALGEDD LPKVAEYADI IQIGARNAQN FRLLSKAGSY DATA SEQUENCE NKPVLLKRGF MNTIEEFLLS AEYIANSGNT KIILCERGIR TFEKATRNTL DATA SEQUENCE DISAVPIIRK ESHLPILVDP SHSGGRRDLV IPLSRAAIAV GAHGIIVEVH DATA SEQUENCE PEPEKALSDG KQSLDFELFK ELVQEMKKLA DALGVKVN 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 0.000 176.185 176.300 -0.191 0.000 1.140 1 M CA 0.000 55.181 55.300 -0.199 0.000 0.988 1 M CB 0.000 32.423 32.600 -0.294 0.000 1.302 2 I N 4.534 125.008 120.570 -0.160 0.000 2.436 2 I HA 0.509 4.678 4.170 -0.001 0.000 0.289 2 I C -0.758 175.282 176.117 -0.128 0.000 1.010 2 I CA -0.755 60.470 61.300 -0.124 0.000 1.098 2 I CB 1.768 39.723 38.000 -0.075 0.000 1.266 2 I HN 0.434 nan 8.210 nan 0.000 0.434 3 V N 7.028 126.871 119.914 -0.119 0.000 2.357 3 V HA 0.352 4.472 4.120 -0.001 0.000 0.284 3 V C 0.120 176.202 176.094 -0.020 0.000 1.018 3 V CA -0.737 61.516 62.300 -0.078 0.000 0.841 3 V CB 1.976 33.751 31.823 -0.080 0.000 0.991 3 V HN 0.413 nan 8.190 nan 0.000 0.437 4 V N 6.798 126.709 119.914 -0.005 0.000 2.364 4 V HA 0.367 4.487 4.120 -0.001 0.000 0.272 4 V C 0.238 176.345 176.094 0.022 0.000 1.036 4 V CA -0.410 61.895 62.300 0.007 0.000 0.880 4 V CB 1.147 32.973 31.823 0.004 0.000 0.991 4 V HN 0.618 nan 8.190 nan 0.000 0.460 5 L N 4.614 125.853 121.223 0.026 0.000 2.417 5 L HA 0.391 4.730 4.340 -0.001 0.000 0.268 5 L C 0.605 177.490 176.870 0.025 0.000 1.158 5 L CA -0.548 54.312 54.840 0.032 0.000 0.819 5 L CB 0.596 42.675 42.059 0.034 0.000 1.112 5 L HN 0.571 nan 8.230 nan 0.000 0.458 6 K N 2.780 123.195 120.400 0.025 0.000 2.295 6 K HA 0.197 4.516 4.320 -0.001 0.000 0.270 6 K C -2.242 174.369 176.600 0.017 0.000 1.011 6 K CA -1.490 54.809 56.287 0.020 0.000 0.953 6 K CB 0.008 32.520 32.500 0.020 0.000 0.956 6 K HN 0.337 nan 8.250 nan 0.000 0.477 7 P HA -0.088 nan 4.420 nan 0.000 0.262 7 P C 0.515 177.823 177.300 0.013 0.000 1.182 7 P CA 0.703 63.810 63.100 0.013 0.000 0.761 7 P CB 0.610 32.316 31.700 0.011 0.000 0.795 8 G N 1.741 110.549 108.800 0.012 0.000 2.179 8 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.220 8 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.220 8 G C 0.348 175.256 174.900 0.014 0.000 0.990 8 G CA -0.096 45.011 45.100 0.012 0.000 0.646 8 G HN 0.593 nan 8.290 nan 0.000 0.517 9 S N 1.361 117.071 115.700 0.016 0.000 2.563 9 S HA 0.482 4.951 4.470 -0.001 0.000 0.284 9 S C 1.012 175.623 174.600 0.018 0.000 1.331 9 S CA 0.821 59.032 58.200 0.019 0.000 1.047 9 S CB 1.014 64.228 63.200 0.024 0.000 0.859 9 S HN 1.246 nan 8.310 nan 0.000 0.514 10 T N -0.352 114.213 114.554 0.018 0.000 2.889 10 T HA 0.449 4.799 4.350 -0.001 0.000 0.278 10 T C 0.994 175.706 174.700 0.019 0.000 0.995 10 T CA -0.701 61.409 62.100 0.016 0.000 0.966 10 T CB 0.718 69.595 68.868 0.014 0.000 1.237 10 T HN 0.456 nan 8.240 nan 0.000 0.591 11 E N 0.465 120.675 120.200 0.017 0.000 2.107 11 E HA -0.009 4.341 4.350 -0.001 0.000 0.191 11 E C 2.496 179.108 176.600 0.020 0.000 0.982 11 E CA 1.984 58.395 56.400 0.019 0.000 0.809 11 E CB -0.819 28.890 29.700 0.015 0.000 0.756 11 E HN 0.829 nan 8.360 nan 0.000 0.459 12 E N 1.091 121.301 120.200 0.017 0.000 2.085 12 E HA -0.237 4.113 4.350 -0.001 0.000 0.194 12 E C 1.797 178.409 176.600 0.020 0.000 0.994 12 E CA 1.698 58.107 56.400 0.016 0.000 0.801 12 E CB -1.028 28.678 29.700 0.012 0.000 0.743 12 E HN 0.354 nan 8.360 nan 0.000 0.453 13 D N 0.001 120.414 120.400 0.022 0.000 2.144 13 D HA -0.063 4.576 4.640 -0.001 0.000 0.199 13 D C 2.045 178.369 176.300 0.040 0.000 0.984 13 D CA 0.983 55.000 54.000 0.029 0.000 0.834 13 D CB -0.156 40.661 40.800 0.028 0.000 0.955 13 D HN 0.533 nan 8.370 nan 0.000 0.465 14 I N 0.700 121.294 120.570 0.039 0.000 2.163 14 I HA -0.216 3.953 4.170 -0.001 0.000 0.240 14 I C 2.469 178.619 176.117 0.054 0.000 1.081 14 I CA 0.927 62.257 61.300 0.049 0.000 1.353 14 I CB -0.117 37.908 38.000 0.041 0.000 1.054 14 I HN -0.109 nan 8.210 nan 0.000 0.407 15 R N 0.803 121.328 120.500 0.041 0.000 2.152 15 R HA -0.168 4.171 4.340 -0.001 0.000 0.232 15 R C 2.225 178.548 176.300 0.037 0.000 1.117 15 R CA 1.077 57.199 56.100 0.038 0.000 0.981 15 R CB -0.251 30.065 30.300 0.026 0.000 0.870 15 R HN 0.373 nan 8.270 nan 0.000 0.451 16 K N 0.215 120.635 120.400 0.033 0.000 2.032 16 K HA -0.139 4.180 4.320 -0.001 0.000 0.209 16 K C 2.048 178.670 176.600 0.037 0.000 1.048 16 K CA 1.662 57.961 56.287 0.021 0.000 0.927 16 K CB -0.098 32.412 32.500 0.016 0.000 0.712 16 K HN 0.010 nan 8.250 nan 0.000 0.441 17 V N 0.733 120.701 119.914 0.089 0.000 2.358 17 V HA -0.196 3.923 4.120 -0.001 0.000 0.246 17 V C 2.252 178.475 176.094 0.214 0.000 1.047 17 V CA 1.375 63.791 62.300 0.193 0.000 1.035 17 V CB -0.342 31.618 31.823 0.229 0.000 0.658 17 V HN 0.077 nan 8.190 nan 0.000 0.452 18 V N 0.541 120.537 119.914 0.137 0.000 2.295 18 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 18 V C 2.993 179.149 176.094 0.102 0.000 1.049 18 V CA 2.660 65.032 62.300 0.120 0.000 1.024 18 V CB -1.314 30.558 31.823 0.081 0.000 0.648 18 V HN 0.660 nan 8.190 nan 0.000 0.447 19 K N -0.013 120.425 120.400 0.063 0.000 2.063 19 K HA -0.192 4.128 4.320 -0.001 0.000 0.208 19 K C 2.100 178.713 176.600 0.022 0.000 1.048 19 K CA 2.050 58.356 56.287 0.031 0.000 0.928 19 K CB -1.031 31.473 32.500 0.006 0.000 0.713 19 K HN 0.380 nan 8.250 nan 0.000 0.442 20 L N 0.389 121.615 121.223 0.004 0.000 2.046 20 L HA 0.056 4.396 4.340 -0.001 0.000 0.208 20 L C 2.768 179.715 176.870 0.129 0.000 1.077 20 L CA 2.259 57.057 54.840 -0.069 0.000 0.747 20 L CB -0.725 41.137 42.059 -0.328 0.000 0.896 20 L HN 0.407 nan 8.230 nan 0.000 0.432 21 A N -0.676 122.325 122.820 0.302 0.000 1.972 21 A HA -0.146 4.174 4.320 -0.001 0.000 0.219 21 A C 2.314 180.053 177.584 0.259 0.000 1.169 21 A CA 1.895 54.187 52.037 0.424 0.000 0.635 21 A CB -1.055 18.143 19.000 0.330 0.000 0.810 21 A HN 0.543 nan 8.150 nan 0.000 0.446 22 E N 0.036 120.325 120.200 0.149 0.000 2.150 22 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 22 E C 2.077 178.711 176.600 0.057 0.000 0.985 22 E CA 1.717 58.171 56.400 0.090 0.000 0.814 22 E CB -1.183 28.550 29.700 0.054 0.000 0.752 22 E HN 0.997 nan 8.360 nan 0.000 0.466 23 S N -1.196 114.511 115.700 0.011 0.000 2.515 23 S HA -0.011 4.458 4.470 -0.001 0.000 0.231 23 S C 1.415 175.924 174.600 -0.152 0.000 0.987 23 S CA 0.768 58.910 58.200 -0.098 0.000 0.936 23 S CB -0.439 62.648 63.200 -0.187 0.000 0.766 23 S HN 0.555 nan 8.310 nan 0.000 0.528 24 Y N 1.713 122.038 120.300 0.041 0.000 2.458 24 Y HA 0.325 4.875 4.550 -0.001 0.000 0.256 24 Y C 1.003 176.927 175.900 0.041 0.000 1.159 24 Y CA -0.826 57.306 58.100 0.053 0.000 1.261 24 Y CB -0.356 38.166 38.460 0.104 0.000 1.119 24 Y HN 0.405 nan 8.280 nan 0.000 0.524 25 N N 0.020 118.809 118.700 0.149 0.000 2.776 25 N HA -0.207 4.532 4.740 -0.001 0.000 0.249 25 N C -1.424 174.145 175.510 0.099 0.000 1.111 25 N CA 0.513 53.621 53.050 0.097 0.000 0.711 25 N CB -1.330 37.201 38.487 0.073 0.000 1.065 25 N HN 0.299 nan 8.380 nan 0.000 0.556 26 L N -0.470 120.830 121.223 0.128 0.000 2.319 26 L HA 0.593 4.933 4.340 -0.001 0.000 0.267 26 L C 0.542 177.457 176.870 0.076 0.000 1.011 26 L CA -0.957 53.935 54.840 0.087 0.000 0.818 26 L CB 1.794 43.909 42.059 0.094 0.000 1.316 26 L HN 0.146 nan 8.230 nan 0.000 0.432 27 K N -0.140 120.280 120.400 0.034 0.000 2.331 27 K HA 0.837 5.157 4.320 -0.001 0.000 0.238 27 K C -1.488 175.118 176.600 0.010 0.000 1.058 27 K CA -0.805 55.505 56.287 0.038 0.000 0.871 27 K CB 1.850 34.375 32.500 0.041 0.000 1.292 27 K HN 0.431 nan 8.250 nan 0.000 0.470 28 C N 0.449 119.780 119.300 0.052 0.000 2.563 28 C HA 0.441 4.901 4.460 -0.001 0.000 0.314 28 C C -0.794 174.308 174.990 0.186 0.000 1.199 28 C CA -0.708 58.344 59.018 0.056 0.000 1.564 28 C CB 0.592 28.378 27.740 0.077 0.000 2.173 28 C HN 0.768 nan 8.230 nan 0.000 0.485 29 H N 1.349 120.419 119.070 0.000 0.000 2.504 29 H HA 0.470 5.025 4.556 -0.001 0.000 0.322 29 H C -0.605 174.723 175.328 0.000 0.000 1.055 29 H CA -0.429 55.619 56.048 -0.000 0.000 1.231 29 H CB 1.058 30.816 29.762 -0.006 0.000 1.417 29 H HN 0.505 nan 8.280 nan 0.000 0.472 30 I N 2.907 123.542 120.570 0.108 0.000 2.297 30 I HA 0.056 4.226 4.170 -0.001 0.000 0.291 30 I C 0.220 176.359 176.117 0.036 0.000 1.033 30 I CA -0.115 61.221 61.300 0.060 0.000 1.253 30 I CB 1.117 39.144 38.000 0.045 0.000 1.396 30 I HN 0.395 nan 8.210 nan 0.000 0.476 31 S N 7.154 122.875 115.700 0.035 0.000 2.448 31 S HA 0.358 4.827 4.470 -0.001 0.000 0.320 31 S C -0.289 174.320 174.600 0.016 0.000 1.071 31 S CA -0.773 57.440 58.200 0.021 0.000 1.113 31 S CB 0.241 63.455 63.200 0.023 0.000 0.972 31 S HN 0.479 nan 8.310 nan 0.000 0.465 32 K N 3.976 124.382 120.400 0.011 0.000 2.268 32 K HA 0.411 4.730 4.320 -0.001 0.000 0.276 32 K C 0.800 177.405 176.600 0.007 0.000 1.080 32 K CA -0.530 55.763 56.287 0.010 0.000 0.910 32 K CB 1.204 33.710 32.500 0.009 0.000 1.163 32 K HN 0.684 nan 8.250 nan 0.000 0.465 33 G N 0.867 109.672 108.800 0.008 0.000 2.509 33 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.269 33 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.269 33 G C 0.441 175.345 174.900 0.006 0.000 1.416 33 G CA -0.209 44.895 45.100 0.006 0.000 1.052 33 G HN 0.651 nan 8.290 nan 0.000 0.542 34 Q N -1.349 118.454 119.800 0.005 0.000 2.187 34 Q HA 0.019 4.358 4.340 -0.001 0.000 0.199 34 Q C 1.533 177.536 176.000 0.006 0.000 0.957 34 Q CA 1.468 57.274 55.803 0.005 0.000 0.857 34 Q CB 0.093 28.833 28.738 0.004 0.000 0.929 34 Q HN 0.714 nan 8.270 nan 0.000 0.453 35 E N -1.238 118.965 120.200 0.006 0.000 2.639 35 E HA 0.190 4.540 4.350 -0.001 0.000 0.225 35 E C -0.531 176.074 176.600 0.008 0.000 0.921 35 E CA -0.171 56.233 56.400 0.007 0.000 1.184 35 E CB 1.151 30.855 29.700 0.006 0.000 1.160 35 E HN -0.058 nan 8.360 nan 0.000 0.547 36 R N 0.515 121.020 120.500 0.009 0.000 2.698 36 R HA 0.416 4.756 4.340 -0.001 0.000 0.275 36 R C -0.941 175.366 176.300 0.012 0.000 1.001 36 R CA -0.502 55.604 56.100 0.010 0.000 0.896 36 R CB 1.836 32.141 30.300 0.009 0.000 1.218 36 R HN -0.132 nan 8.270 nan 0.000 0.462 37 T N 1.462 116.025 114.554 0.015 0.000 2.749 37 T HA 0.419 4.768 4.350 -0.001 0.000 0.287 37 T C -0.061 174.650 174.700 0.018 0.000 0.970 37 T CA -0.438 61.672 62.100 0.017 0.000 0.980 37 T CB 1.195 70.076 68.868 0.021 0.000 0.924 37 T HN 0.118 nan 8.240 nan 0.000 0.456 38 V N 5.237 125.161 119.914 0.016 0.000 2.513 38 V HA 0.534 4.653 4.120 -0.001 0.000 0.299 38 V C -0.197 175.907 176.094 0.017 0.000 1.035 38 V CA -0.869 61.438 62.300 0.012 0.000 0.889 38 V CB 1.650 33.477 31.823 0.006 0.000 0.988 38 V HN 0.794 nan 8.190 nan 0.000 0.440 39 I N 3.787 124.362 120.570 0.008 0.000 2.411 39 I HA 0.480 4.649 4.170 -0.001 0.000 0.284 39 I C 0.812 176.913 176.117 -0.028 0.000 1.012 39 I CA -0.392 60.915 61.300 0.012 0.000 1.119 39 I CB 1.668 39.686 38.000 0.029 0.000 1.261 39 I HN 0.717 nan 8.210 nan 0.000 0.448 40 G N 6.391 115.183 108.800 -0.014 0.000 2.403 40 G HA2 0.509 4.468 3.960 -0.001 0.000 0.259 40 G HA3 0.509 4.468 3.960 -0.001 0.000 0.259 40 G C -0.590 174.238 174.900 -0.119 0.000 1.244 40 G CA -0.272 44.786 45.100 -0.070 0.000 0.849 40 G HN 0.392 nan 8.290 nan 0.000 0.532 41 I N 3.182 123.650 120.570 -0.171 0.000 2.307 41 I HA 0.212 4.381 4.170 -0.001 0.000 0.289 41 I C -0.043 175.969 176.117 -0.176 0.000 1.021 41 I CA -0.829 60.365 61.300 -0.176 0.000 1.224 41 I CB 1.326 39.173 38.000 -0.256 0.000 1.376 41 I HN 0.201 nan 8.210 nan 0.000 0.470 42 I N 5.839 126.299 120.570 -0.183 0.000 2.342 42 I HA 0.740 4.910 4.170 -0.001 0.000 0.291 42 I C 0.799 176.852 176.117 -0.107 0.000 1.010 42 I CA -0.075 61.105 61.300 -0.201 0.000 1.308 42 I CB 0.271 38.079 38.000 -0.320 0.000 1.400 42 I HN 0.725 nan 8.210 nan 0.000 0.488 43 G N 5.648 114.395 108.800 -0.087 0.000 2.354 43 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.582 43 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.582 43 G C -1.183 173.691 174.900 -0.044 0.000 1.316 43 G CA -0.905 44.167 45.100 -0.047 0.000 0.995 43 G HN 0.552 nan 8.290 nan 0.000 0.573 44 D N 0.980 121.367 120.400 -0.022 0.000 2.359 44 D HA 0.314 4.954 4.640 -0.001 0.000 0.250 44 D C 0.755 177.046 176.300 -0.014 0.000 1.264 44 D CA 0.264 54.256 54.000 -0.014 0.000 0.911 44 D CB 0.607 41.408 40.800 0.002 0.000 1.056 44 D HN 0.456 nan 8.370 nan 0.000 0.499 45 D N 2.569 122.944 120.400 -0.042 0.000 2.440 45 D HA 0.013 4.652 4.640 -0.001 0.000 0.216 45 D C 1.238 177.506 176.300 -0.053 0.000 1.150 45 D CA -0.290 53.670 54.000 -0.067 0.000 0.832 45 D CB 0.004 40.725 40.800 -0.132 0.000 0.992 45 D HN 0.283 nan 8.370 nan 0.000 0.502 46 R N -0.171 120.322 120.500 -0.011 0.000 2.133 46 R HA -0.162 4.177 4.340 -0.001 0.000 0.247 46 R C 0.769 177.020 176.300 -0.083 0.000 1.151 46 R CA 1.373 57.444 56.100 -0.047 0.000 0.971 46 R CB -0.416 29.886 30.300 0.003 0.000 0.866 46 R HN 0.291 nan 8.270 nan 0.000 0.447 47 Y N -0.130 120.122 120.300 -0.079 0.000 2.625 47 Y HA 0.191 4.741 4.550 -0.001 0.000 0.285 47 Y C -0.202 175.663 175.900 -0.059 0.000 1.168 47 Y CA -0.618 57.448 58.100 -0.057 0.000 1.250 47 Y CB 0.933 39.367 38.460 -0.044 0.000 1.130 47 Y HN -0.210 nan 8.280 nan 0.000 0.526 48 V N 1.862 121.768 119.914 -0.013 0.000 2.398 48 V HA 0.241 4.360 4.120 -0.001 0.000 0.286 48 V C 0.144 176.169 176.094 -0.116 0.000 1.026 48 V CA -1.385 60.837 62.300 -0.129 0.000 0.868 48 V CB 1.322 32.948 31.823 -0.328 0.000 0.982 48 V HN 0.066 nan 8.190 nan 0.000 0.443 49 V N 2.744 122.623 119.914 -0.058 0.000 2.775 49 V HA 0.595 4.714 4.120 -0.001 0.000 0.299 49 V C 1.196 177.309 176.094 0.032 0.000 1.062 49 V CA 0.490 62.790 62.300 0.000 0.000 1.063 49 V CB 0.760 32.616 31.823 0.056 0.000 0.994 49 V HN 0.937 nan 8.190 nan 0.000 0.483 50 A N 1.446 124.295 122.820 0.047 0.000 2.021 50 A HA 0.035 4.355 4.320 -0.001 0.000 0.216 50 A C 1.489 179.173 177.584 0.167 0.000 1.163 50 A CA 1.082 53.183 52.037 0.107 0.000 0.676 50 A CB -0.808 18.215 19.000 0.039 0.000 0.818 50 A HN 1.037 nan 8.150 nan 0.000 0.453 51 D N 0.513 120.976 120.400 0.105 0.000 2.978 51 D HA -0.294 4.346 4.640 -0.001 0.000 0.235 51 D C 1.709 178.061 176.300 0.087 0.000 1.081 51 D CA 2.626 56.676 54.000 0.085 0.000 0.925 51 D CB -0.214 40.627 40.800 0.067 0.000 1.070 51 D HN 0.523 nan 8.370 nan 0.000 0.494 52 K N -0.834 119.610 120.400 0.074 0.000 2.209 52 K HA -0.057 4.263 4.320 -0.001 0.000 0.204 52 K C 2.046 178.602 176.600 -0.074 0.000 1.048 52 K CA 0.738 57.013 56.287 -0.019 0.000 0.940 52 K CB -0.233 32.226 32.500 -0.067 0.000 0.729 52 K HN 0.195 nan 8.250 nan 0.000 0.451 53 F N 1.727 121.707 119.950 0.049 0.000 2.186 53 F HA -0.084 4.442 4.527 -0.001 0.000 0.299 53 F C 1.977 177.789 175.800 0.020 0.000 1.090 53 F CA 1.231 59.250 58.000 0.032 0.000 1.307 53 F CB -0.135 38.872 39.000 0.013 0.000 1.019 53 F HN 0.050 nan 8.300 nan 0.000 0.489 54 E N -0.586 119.727 120.200 0.189 0.000 2.274 54 E HA -0.116 4.233 4.350 -0.001 0.000 0.194 54 E C 2.205 178.845 176.600 0.067 0.000 0.996 54 E CA 1.008 57.472 56.400 0.107 0.000 0.840 54 E CB -0.152 29.597 29.700 0.081 0.000 0.772 54 E HN 0.254 nan 8.360 nan 0.000 0.491 55 S N 0.888 116.618 115.700 0.050 0.000 2.383 55 S HA -0.030 4.439 4.470 -0.001 0.000 0.227 55 S C 0.909 175.520 174.600 0.018 0.000 1.026 55 S CA 0.300 58.514 58.200 0.024 0.000 0.981 55 S CB -0.096 63.107 63.200 0.005 0.000 0.818 55 S HN 0.161 nan 8.310 nan 0.000 0.472 56 L N 2.029 123.263 121.223 0.019 0.000 2.578 56 L HA 0.058 4.397 4.340 -0.001 0.000 0.279 56 L C 1.663 178.549 176.870 0.028 0.000 1.227 56 L CA 0.246 55.097 54.840 0.018 0.000 0.900 56 L CB -0.077 41.999 42.059 0.028 0.000 1.144 56 L HN 0.313 nan 8.230 nan 0.000 0.496 57 D N 1.873 122.285 120.400 0.019 0.000 2.312 57 D HA -0.117 4.522 4.640 -0.001 0.000 0.211 57 D C 1.753 178.067 176.300 0.024 0.000 0.964 57 D CA 1.250 55.262 54.000 0.020 0.000 0.877 57 D CB -0.301 40.507 40.800 0.014 0.000 0.924 57 D HN 0.896 nan 8.370 nan 0.000 0.515 58 C N -1.147 118.171 119.300 0.029 0.000 2.618 58 C HA 0.508 4.968 4.460 -0.001 0.000 0.264 58 C C 0.970 175.986 174.990 0.042 0.000 1.334 58 C CA -0.585 58.453 59.018 0.033 0.000 1.731 58 C CB -1.115 26.645 27.740 0.034 0.000 1.852 58 C HN 0.236 nan 8.230 nan 0.000 0.566 59 V N 2.151 122.095 119.914 0.051 0.000 2.432 59 V HA 0.199 4.318 4.120 -0.001 0.000 0.275 59 V C 1.208 177.330 176.094 0.045 0.000 1.043 59 V CA 0.371 62.709 62.300 0.062 0.000 0.925 59 V CB 1.196 33.077 31.823 0.095 0.000 0.985 59 V HN 0.528 nan 8.190 nan 0.000 0.466 60 E N 3.564 123.786 120.200 0.037 0.000 2.086 60 E HA 0.024 4.373 4.350 -0.001 0.000 0.190 60 E C 0.692 177.307 176.600 0.026 0.000 0.975 60 E CA 0.977 57.394 56.400 0.027 0.000 0.813 60 E CB 0.478 30.190 29.700 0.021 0.000 0.768 60 E HN 0.850 nan 8.360 nan 0.000 0.457 61 S N -1.442 114.273 115.700 0.025 0.000 2.611 61 S HA 0.500 4.970 4.470 -0.001 0.000 0.268 61 S C -1.233 173.373 174.600 0.010 0.000 1.156 61 S CA -1.051 57.160 58.200 0.019 0.000 0.817 61 S CB 2.080 65.286 63.200 0.010 0.000 1.122 61 S HN -0.052 nan 8.310 nan 0.000 0.466 62 V N 1.272 121.185 119.914 -0.000 0.000 2.577 62 V HA 0.619 4.738 4.120 -0.001 0.000 0.303 62 V C -0.962 175.106 176.094 -0.043 0.000 1.042 62 V CA -0.594 61.687 62.300 -0.032 0.000 0.872 62 V CB 1.779 33.585 31.823 -0.028 0.000 0.998 62 V HN 0.864 nan 8.190 nan 0.000 0.423 63 V N 5.558 125.435 119.914 -0.062 0.000 2.357 63 V HA 0.522 4.641 4.120 -0.001 0.000 0.284 63 V C 0.185 176.231 176.094 -0.079 0.000 1.018 63 V CA -0.969 61.298 62.300 -0.056 0.000 0.841 63 V CB 1.615 33.412 31.823 -0.043 0.000 0.991 63 V HN 0.743 nan 8.190 nan 0.000 0.437 64 R N 3.150 123.606 120.500 -0.073 0.000 2.590 64 R HA 0.287 4.626 4.340 -0.001 0.000 0.274 64 R C 0.592 176.844 176.300 -0.081 0.000 1.061 64 R CA -0.135 55.912 56.100 -0.088 0.000 1.081 64 R CB 0.911 31.163 30.300 -0.079 0.000 0.984 64 R HN 0.523 nan 8.270 nan 0.000 0.448 65 V N 2.334 122.192 119.914 -0.094 0.000 2.854 65 V HA 0.142 4.261 4.120 -0.001 0.000 0.236 65 V C 1.031 177.071 176.094 -0.090 0.000 1.157 65 V CA 0.382 62.633 62.300 -0.081 0.000 1.187 65 V CB 0.028 31.803 31.823 -0.080 0.000 0.949 65 V HN 0.460 nan 8.190 nan 0.000 0.488 66 L N 1.879 123.037 121.223 -0.108 0.000 2.371 66 L HA 0.307 4.646 4.340 -0.001 0.000 0.272 66 L C 0.239 176.998 176.870 -0.185 0.000 1.124 66 L CA -0.452 54.310 54.840 -0.129 0.000 0.816 66 L CB 0.462 42.452 42.059 -0.114 0.000 1.129 66 L HN 0.119 nan 8.230 nan 0.000 0.448 67 K N 3.934 124.170 120.400 -0.273 0.000 2.448 67 K HA 0.058 4.377 4.320 -0.001 0.000 0.278 67 K C -1.545 174.765 176.600 -0.484 0.000 1.009 67 K CA -1.441 54.558 56.287 -0.480 0.000 0.995 67 K CB 0.348 32.304 32.500 -0.906 0.000 0.917 67 K HN 0.339 nan 8.250 nan 0.000 0.481 68 P HA -0.101 nan 4.420 nan 0.000 0.239 68 P C -0.435 176.698 177.300 -0.277 0.000 1.184 68 P CA 0.962 63.912 63.100 -0.251 0.000 0.760 68 P CB -0.072 31.567 31.700 -0.102 0.000 0.884 69 Y N -3.982 116.207 120.300 -0.185 0.000 2.587 69 Y HA 0.782 5.331 4.550 -0.001 0.000 0.337 69 Y C 1.229 177.077 175.900 -0.086 0.000 1.065 69 Y CA -0.929 57.066 58.100 -0.175 0.000 1.126 69 Y CB 0.541 38.935 38.460 -0.110 0.000 1.279 69 Y HN -0.356 nan 8.280 nan 0.000 0.489 70 K N 0.885 121.338 120.400 0.089 0.000 2.735 70 K HA 0.289 4.608 4.320 -0.001 0.000 0.197 70 K C 1.239 177.784 176.600 -0.091 0.000 1.468 70 K CA 0.582 56.852 56.287 -0.029 0.000 1.109 70 K CB -0.711 31.717 32.500 -0.119 0.000 1.732 70 K HN 0.805 nan 8.250 nan 0.000 0.541 71 L N 2.089 123.227 121.223 -0.140 0.000 2.127 71 L HA -0.122 4.218 4.340 -0.001 0.000 0.211 71 L C 2.486 179.535 176.870 0.299 0.000 1.089 71 L CA 1.809 56.610 54.840 -0.065 0.000 0.757 71 L CB -0.408 41.644 42.059 -0.012 0.000 0.899 71 L HN 0.383 nan 8.230 nan 0.000 0.434 72 V N -3.982 116.045 119.914 0.190 0.000 3.649 72 V HA 0.134 4.253 4.120 -0.001 0.000 0.275 72 V C 1.158 177.311 176.094 0.098 0.000 1.281 72 V CA -0.000 62.311 62.300 0.019 0.000 1.143 72 V CB -0.528 31.183 31.823 -0.186 0.000 0.892 72 V HN 0.364 nan 8.190 nan 0.000 0.441 73 S N 0.239 116.167 115.700 0.381 0.000 2.562 73 S HA 0.399 4.869 4.470 -0.001 0.000 0.275 73 S C 0.895 175.783 174.600 0.479 0.000 1.281 73 S CA -0.320 58.122 58.200 0.404 0.000 1.045 73 S CB 1.603 65.025 63.200 0.371 0.000 0.962 73 S HN 0.484 nan 8.310 nan 0.000 0.503 74 R N 0.994 121.707 120.500 0.355 0.000 2.189 74 R HA -0.079 4.260 4.340 -0.001 0.000 0.223 74 R C 2.045 178.478 176.300 0.221 0.000 1.092 74 R CA 1.376 57.664 56.100 0.312 0.000 0.989 74 R CB -0.215 30.217 30.300 0.219 0.000 0.876 74 R HN 0.952 nan 8.270 nan 0.000 0.457 75 E N -0.454 119.875 120.200 0.214 0.000 2.110 75 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 75 E C 1.399 178.108 176.600 0.183 0.000 0.988 75 E CA 1.229 57.724 56.400 0.159 0.000 0.804 75 E CB -0.102 29.678 29.700 0.134 0.000 0.745 75 E HN 0.430 nan 8.360 nan 0.000 0.458 76 F N -0.271 119.746 119.950 0.111 0.000 2.473 76 F HA 0.051 4.578 4.527 -0.001 0.000 0.294 76 F C 0.992 176.848 175.800 0.092 0.000 1.103 76 F CA 0.632 58.690 58.000 0.096 0.000 1.442 76 F CB 0.565 39.639 39.000 0.124 0.000 1.097 76 F HN -0.030 nan 8.300 nan 0.000 0.547 77 H N 2.337 121.360 119.070 -0.078 0.000 2.488 77 H HA 0.302 4.858 4.556 -0.001 0.000 0.237 77 H C -2.252 172.966 175.328 -0.183 0.000 1.395 77 H CA -2.031 53.821 56.048 -0.328 0.000 1.491 77 H CB 1.019 30.462 29.762 -0.531 0.000 1.567 77 H HN 0.031 nan 8.280 nan 0.000 0.508 78 P HA -0.097 nan 4.420 nan 0.000 0.226 78 P C 0.638 177.914 177.300 -0.040 0.000 1.153 78 P CA 0.484 63.556 63.100 -0.046 0.000 0.777 78 P CB 0.632 32.285 31.700 -0.078 0.000 0.794 79 E N 1.231 121.318 120.200 -0.188 0.000 2.331 79 E HA 0.079 4.428 4.350 -0.001 0.000 0.272 79 E C -0.186 176.504 176.600 0.150 0.000 1.036 79 E CA -0.620 55.736 56.400 -0.073 0.000 0.864 79 E CB -0.226 29.360 29.700 -0.190 0.000 1.035 79 E HN 0.154 nan 8.360 nan 0.000 0.408 80 D N 2.335 122.820 120.400 0.141 0.000 2.443 80 D HA 0.067 4.706 4.640 -0.001 0.000 0.239 80 D C -0.207 176.200 176.300 0.179 0.000 1.136 80 D CA 0.507 54.611 54.000 0.174 0.000 0.879 80 D CB 0.977 41.848 40.800 0.118 0.000 1.195 80 D HN 0.357 nan 8.370 nan 0.000 0.443 81 T N 1.683 116.344 114.554 0.178 0.000 2.728 81 T HA 0.297 4.646 4.350 -0.001 0.000 0.296 81 T C 0.067 174.777 174.700 0.017 0.000 0.940 81 T CA -0.527 61.640 62.100 0.111 0.000 1.013 81 T CB 0.740 69.695 68.868 0.144 0.000 0.912 81 T HN 0.018 nan 8.240 nan 0.000 0.484 82 V N 5.829 125.754 119.914 0.019 0.000 2.384 82 V HA 0.370 4.489 4.120 -0.001 0.000 0.287 82 V C 0.068 176.142 176.094 -0.033 0.000 1.020 82 V CA -1.040 61.255 62.300 -0.008 0.000 0.850 82 V CB 1.369 33.218 31.823 0.044 0.000 0.987 82 V HN 0.726 nan 8.190 nan 0.000 0.436 83 I N 3.722 124.251 120.570 -0.069 0.000 2.363 83 I HA 0.239 4.408 4.170 -0.001 0.000 0.292 83 I C 0.156 176.201 176.117 -0.121 0.000 1.075 83 I CA 0.207 61.455 61.300 -0.086 0.000 1.333 83 I CB 0.647 38.589 38.000 -0.097 0.000 1.415 83 I HN 0.591 nan 8.210 nan 0.000 0.502 84 D N 7.031 127.367 120.400 -0.107 0.000 2.396 84 D HA 0.258 4.898 4.640 -0.001 0.000 0.225 84 D C 0.811 177.009 176.300 -0.170 0.000 1.121 84 D CA -0.277 53.645 54.000 -0.129 0.000 0.853 84 D CB 1.173 41.928 40.800 -0.075 0.000 1.043 84 D HN 0.407 nan 8.370 nan 0.000 0.500 85 L N 2.622 123.670 121.223 -0.291 0.000 2.509 85 L HA 0.256 4.596 4.340 -0.001 0.000 0.222 85 L C 1.743 178.449 176.870 -0.272 0.000 1.123 85 L CA 0.492 55.045 54.840 -0.478 0.000 0.856 85 L CB -0.013 41.363 42.059 -1.139 0.000 0.985 85 L HN 0.716 nan 8.230 nan 0.000 0.456 86 G N 0.004 108.732 108.800 -0.119 0.000 2.882 86 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.198 86 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.198 86 G C 0.230 175.161 174.900 0.053 0.000 1.977 86 G CA 0.084 45.203 45.100 0.033 0.000 1.541 86 G HN 0.248 nan 8.290 nan 0.000 0.567 87 D N 0.525 121.020 120.400 0.158 0.000 2.369 87 D HA 0.485 5.124 4.640 -0.001 0.000 0.211 87 D C 0.052 176.387 176.300 0.060 0.000 1.077 87 D CA 0.432 54.506 54.000 0.124 0.000 0.842 87 D CB 1.641 42.545 40.800 0.173 0.000 0.947 87 D HN 0.392 nan 8.370 nan 0.000 0.509 88 V N 0.978 120.862 119.914 -0.050 0.000 2.569 88 V HA 0.296 4.415 4.120 -0.001 0.000 0.301 88 V C -0.454 175.479 176.094 -0.269 0.000 1.044 88 V CA -0.956 61.252 62.300 -0.152 0.000 0.874 88 V CB 2.367 34.121 31.823 -0.114 0.000 1.002 88 V HN -0.166 nan 8.190 nan 0.000 0.424 89 K N 5.466 125.634 120.400 -0.387 0.000 2.244 89 K HA 0.702 5.022 4.320 -0.001 0.000 0.260 89 K C -1.105 175.275 176.600 -0.366 0.000 0.951 89 K CA -0.515 55.518 56.287 -0.423 0.000 0.826 89 K CB 2.398 34.534 32.500 -0.606 0.000 1.108 89 K HN 0.528 nan 8.250 nan 0.000 0.433 90 I N 2.548 123.004 120.570 -0.190 0.000 2.390 90 I HA 0.485 4.655 4.170 -0.001 0.000 0.283 90 I C 0.271 176.339 176.117 -0.082 0.000 1.016 90 I CA -0.292 60.948 61.300 -0.101 0.000 1.151 90 I CB 1.500 39.439 38.000 -0.102 0.000 1.293 90 I HN 0.866 nan 8.210 nan 0.000 0.458 91 G N 4.189 112.981 108.800 -0.013 0.000 2.359 91 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.293 91 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.293 91 G C -1.266 173.696 174.900 0.104 0.000 1.300 91 G CA -1.138 43.841 45.100 -0.202 0.000 0.888 91 G HN 0.440 nan 8.290 nan 0.000 0.541 92 N N 0.314 119.045 118.700 0.052 0.000 2.030 92 N HA 0.316 5.056 4.740 -0.001 0.000 0.292 92 N C 1.454 177.033 175.510 0.115 0.000 1.315 92 N CA 2.844 56.041 53.050 0.245 0.000 0.810 92 N CB 0.516 39.107 38.487 0.174 0.000 1.048 92 N HN 2.092 nan 8.380 nan 0.000 0.492 93 G N 0.494 109.321 108.800 0.044 0.000 2.232 93 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.226 93 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.226 93 G C -0.518 174.163 174.900 -0.365 0.000 0.996 93 G CA -0.152 44.804 45.100 -0.240 0.000 0.626 93 G HN 0.519 nan 8.290 nan 0.000 0.509 94 Y N -0.962 119.439 120.300 0.168 0.000 2.598 94 Y HA 0.756 5.306 4.550 -0.001 0.000 0.340 94 Y C -0.455 175.601 175.900 0.260 0.000 1.038 94 Y CA -1.590 56.612 58.100 0.170 0.000 1.100 94 Y CB 1.691 40.215 38.460 0.107 0.000 1.281 94 Y HN 0.147 nan 8.280 nan 0.000 0.488 95 F N 1.303 121.404 119.950 0.252 0.000 2.716 95 F HA 0.469 4.995 4.527 -0.001 0.000 0.354 95 F C -0.789 175.094 175.800 0.138 0.000 1.168 95 F CA -0.526 57.571 58.000 0.162 0.000 1.045 95 F CB 0.838 39.894 39.000 0.093 0.000 1.311 95 F HN 0.372 nan 8.300 nan 0.000 0.477 96 T N 6.967 121.391 114.554 -0.216 0.000 2.806 96 T HA 0.501 4.850 4.350 -0.001 0.000 0.290 96 T C 0.146 174.692 174.700 -0.256 0.000 0.966 96 T CA -0.253 61.760 62.100 -0.144 0.000 1.060 96 T CB 0.889 69.704 68.868 -0.089 0.000 0.927 96 T HN 0.364 nan 8.240 nan 0.000 0.485 97 I N 4.396 124.926 120.570 -0.067 0.000 2.304 97 I HA 0.379 4.549 4.170 -0.001 0.000 0.291 97 I C -0.158 176.000 176.117 0.067 0.000 1.018 97 I CA -0.539 60.769 61.300 0.012 0.000 1.260 97 I CB 0.788 38.870 38.000 0.137 0.000 1.390 97 I HN 0.442 nan 8.210 nan 0.000 0.475 98 I N 6.313 126.920 120.570 0.062 0.000 2.362 98 I HA 0.651 4.820 4.170 -0.001 0.000 0.289 98 I C 0.107 176.292 176.117 0.115 0.000 0.994 98 I CA -0.276 61.070 61.300 0.076 0.000 1.158 98 I CB 1.566 39.594 38.000 0.046 0.000 1.315 98 I HN 0.606 nan 8.210 nan 0.000 0.451 99 A N 4.534 127.406 122.820 0.087 0.000 2.515 99 A HA 1.040 5.359 4.320 -0.001 0.000 0.296 99 A C -0.302 177.275 177.584 -0.012 0.000 1.094 99 A CA -0.430 51.628 52.037 0.035 0.000 0.718 99 A CB 2.070 21.008 19.000 -0.103 0.000 1.307 99 A HN 0.929 nan 8.150 nan 0.000 0.408 100 G N -0.239 108.551 108.800 -0.016 0.000 2.336 100 G HA2 0.509 4.469 3.960 -0.001 0.000 0.300 100 G HA3 0.509 4.469 3.960 -0.001 0.000 0.300 100 G C -3.560 171.372 174.900 0.053 0.000 1.375 100 G CA -0.311 44.796 45.100 0.012 0.000 0.885 100 G HN 0.671 nan 8.290 nan 0.000 0.599 101 P HA 0.238 nan 4.420 nan 0.000 0.274 101 P C 1.295 178.669 177.300 0.124 0.000 1.246 101 P CA -0.033 63.136 63.100 0.115 0.000 0.795 101 P CB 1.546 33.315 31.700 0.114 0.000 1.006 102 C N 1.389 120.771 119.300 0.137 0.000 2.432 102 C HA -0.029 4.430 4.460 -0.001 0.000 0.277 102 C C 1.053 176.125 174.990 0.137 0.000 1.249 102 C CA 1.608 60.707 59.018 0.136 0.000 1.725 102 C CB -1.388 26.418 27.740 0.109 0.000 2.028 102 C HN 0.739 nan 8.230 nan 0.000 0.477 103 S N -0.584 115.210 115.700 0.158 0.000 2.541 103 S HA 0.599 5.068 4.470 -0.001 0.000 0.280 103 S C -1.092 173.624 174.600 0.192 0.000 1.112 103 S CA -0.671 57.624 58.200 0.158 0.000 0.925 103 S CB 1.460 64.770 63.200 0.183 0.000 1.067 103 S HN 0.190 nan 8.310 nan 0.000 0.479 104 V N 2.955 122.957 119.914 0.147 0.000 2.450 104 V HA 0.084 4.203 4.120 -0.001 0.000 0.281 104 V C 0.966 177.214 176.094 0.255 0.000 1.019 104 V CA 0.500 62.898 62.300 0.164 0.000 1.062 104 V CB -0.316 31.582 31.823 0.125 0.000 0.979 104 V HN 1.056 nan 8.190 nan 0.000 0.477 105 E N 3.292 123.620 120.200 0.214 0.000 2.460 105 E HA 0.385 4.735 4.350 -0.001 0.000 0.200 105 E C 0.875 177.556 176.600 0.136 0.000 1.011 105 E CA 0.494 56.999 56.400 0.175 0.000 0.912 105 E CB 0.918 30.653 29.700 0.058 0.000 0.953 105 E HN 0.866 nan 8.360 nan 0.000 0.494 106 G N 0.388 109.281 108.800 0.154 0.000 2.377 106 G HA2 0.037 3.996 3.960 -0.001 0.000 0.297 106 G HA3 0.037 3.996 3.960 -0.001 0.000 0.297 106 G C -0.440 174.448 174.900 -0.020 0.000 1.547 106 G CA -0.758 44.417 45.100 0.125 0.000 0.833 106 G HN -0.055 nan 8.290 nan 0.000 0.583 107 R N -0.218 120.065 120.500 -0.363 0.000 2.096 107 R HA -0.012 4.328 4.340 -0.001 0.000 0.235 107 R C 2.576 178.686 176.300 -0.317 0.000 1.127 107 R CA 2.759 58.387 56.100 -0.786 0.000 0.968 107 R CB -0.339 29.203 30.300 -1.263 0.000 0.861 107 R HN 0.762 nan 8.270 nan 0.000 0.440 108 E N 1.356 121.436 120.200 -0.201 0.000 2.031 108 E HA -0.242 4.107 4.350 -0.001 0.000 0.193 108 E C 1.790 178.343 176.600 -0.079 0.000 0.994 108 E CA 1.786 58.117 56.400 -0.115 0.000 0.800 108 E CB -0.824 28.825 29.700 -0.086 0.000 0.752 108 E HN 0.672 nan 8.360 nan 0.000 0.447 109 M N -0.191 119.359 119.600 -0.082 0.000 2.159 109 M HA 0.082 4.561 4.480 -0.001 0.000 0.263 109 M C 2.256 178.521 176.300 -0.058 0.000 1.063 109 M CA 2.051 57.295 55.300 -0.093 0.000 1.110 109 M CB -0.482 32.029 32.600 -0.148 0.000 1.374 109 M HN 0.243 nan 8.290 nan 0.000 0.411 110 L N -0.008 121.193 121.223 -0.037 0.000 2.056 110 L HA 0.003 4.343 4.340 -0.001 0.000 0.207 110 L C 2.440 179.319 176.870 0.015 0.000 1.078 110 L CA 1.847 56.690 54.840 0.005 0.000 0.749 110 L CB -0.658 41.430 42.059 0.048 0.000 0.901 110 L HN 0.456 nan 8.230 nan 0.000 0.433 111 M N -0.351 119.253 119.600 0.006 0.000 2.159 111 M HA -0.202 4.277 4.480 -0.001 0.000 0.263 111 M C 2.210 178.532 176.300 0.035 0.000 1.063 111 M CA 1.753 57.091 55.300 0.063 0.000 1.110 111 M CB -0.409 32.221 32.600 0.049 0.000 1.374 111 M HN 0.444 nan 8.290 nan 0.000 0.411 112 E N -1.469 118.751 120.200 0.034 0.000 2.077 112 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 112 E C 1.495 178.153 176.600 0.096 0.000 0.989 112 E CA 1.837 58.286 56.400 0.083 0.000 0.800 112 E CB -0.015 29.744 29.700 0.097 0.000 0.746 112 E HN 0.500 nan 8.360 nan 0.000 0.452 113 T N 0.552 115.163 114.554 0.094 0.000 2.812 113 T HA -0.046 4.303 4.350 -0.001 0.000 0.264 113 T C 1.862 176.502 174.700 -0.100 0.000 1.042 113 T CA 1.058 63.200 62.100 0.070 0.000 1.140 113 T CB -0.271 68.654 68.868 0.095 0.000 0.870 113 T HN 0.328 nan 8.240 nan 0.000 0.445 114 A N 1.610 124.348 122.820 -0.137 0.000 1.865 114 A HA -0.241 4.079 4.320 -0.001 0.000 0.217 114 A C 2.139 179.376 177.584 -0.578 0.000 1.191 114 A CA 1.986 53.870 52.037 -0.256 0.000 0.623 114 A CB -1.162 17.764 19.000 -0.123 0.000 0.826 114 A HN 0.703 nan 8.150 nan 0.000 0.444 115 H N -1.902 116.562 119.070 -1.009 0.000 2.319 115 H HA -0.210 4.345 4.556 -0.001 0.000 0.299 115 H C 2.025 177.079 175.328 -0.457 0.000 1.092 115 H CA 2.209 57.607 56.048 -1.083 0.000 1.302 115 H CB -0.334 29.036 29.762 -0.652 0.000 1.373 115 H HN 0.514 nan 8.280 nan 0.000 0.497 116 F N 1.425 121.036 119.950 -0.565 0.000 2.095 116 F HA -0.195 4.332 4.527 -0.001 0.000 0.298 116 F C 2.279 177.781 175.800 -0.497 0.000 1.104 116 F CA 1.339 58.961 58.000 -0.630 0.000 1.232 116 F CB -0.649 37.735 39.000 -1.028 0.000 0.987 116 F HN 0.075 nan 8.300 nan 0.000 0.475 117 L N 0.154 121.008 121.223 -0.615 0.000 2.056 117 L HA -0.200 4.140 4.340 -0.001 0.000 0.207 117 L C 2.822 179.474 176.870 -0.362 0.000 1.078 117 L CA 1.406 55.927 54.840 -0.532 0.000 0.749 117 L CB -1.122 40.745 42.059 -0.321 0.000 0.901 117 L HN 0.326 nan 8.230 nan 0.000 0.433 118 S N -0.110 115.402 115.700 -0.314 0.000 2.353 118 S HA -0.249 4.221 4.470 -0.001 0.000 0.222 118 S C 1.693 176.180 174.600 -0.188 0.000 1.035 118 S CA 1.313 59.406 58.200 -0.180 0.000 1.025 118 S CB -0.644 62.502 63.200 -0.089 0.000 0.902 118 S HN 0.449 nan 8.310 nan 0.000 0.440 119 E N 0.441 120.465 120.200 -0.293 0.000 2.510 119 E HA 0.034 4.384 4.350 -0.001 0.000 0.202 119 E C 1.315 177.775 176.600 -0.234 0.000 1.072 119 E CA 0.293 56.546 56.400 -0.246 0.000 0.883 119 E CB -0.155 29.346 29.700 -0.331 0.000 0.818 119 E HN 0.347 nan 8.360 nan 0.000 0.548 120 L N -1.357 119.693 121.223 -0.289 0.000 2.590 120 L HA 0.232 4.571 4.340 -0.001 0.000 0.227 120 L C 1.319 178.117 176.870 -0.120 0.000 1.099 120 L CA 1.231 55.923 54.840 -0.248 0.000 0.872 120 L CB 0.795 42.615 42.059 -0.399 0.000 1.088 120 L HN 0.158 nan 8.230 nan 0.000 0.479 121 G N -1.546 107.202 108.800 -0.088 0.000 2.380 121 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.197 121 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.197 121 G C 0.152 175.057 174.900 0.009 0.000 1.001 121 G CA -0.049 45.037 45.100 -0.025 0.000 0.668 121 G HN 0.044 nan 8.290 nan 0.000 0.483 122 V N 1.548 121.469 119.914 0.012 0.000 2.655 122 V HA 0.406 4.525 4.120 -0.001 0.000 0.300 122 V C 1.184 177.296 176.094 0.030 0.000 1.044 122 V CA 1.321 63.652 62.300 0.051 0.000 1.095 122 V CB 1.352 33.223 31.823 0.080 0.000 0.952 122 V HN 0.212 nan 8.190 nan 0.000 0.485 123 K N 2.166 122.606 120.400 0.066 0.000 2.483 123 K HA 0.305 4.625 4.320 -0.001 0.000 0.206 123 K C -0.403 176.286 176.600 0.149 0.000 1.086 123 K CA -0.092 56.250 56.287 0.091 0.000 1.052 123 K CB 1.376 33.950 32.500 0.123 0.000 0.904 123 K HN 0.499 nan 8.250 nan 0.000 0.557 124 V N 1.822 121.808 119.914 0.120 0.000 2.487 124 V HA 0.561 4.680 4.120 -0.001 0.000 0.298 124 V C -1.032 175.114 176.094 0.086 0.000 1.028 124 V CA -1.098 61.281 62.300 0.131 0.000 0.860 124 V CB 1.689 33.572 31.823 0.101 0.000 0.991 124 V HN 0.215 nan 8.190 nan 0.000 0.427 125 L N 6.117 127.394 121.223 0.089 0.000 2.298 125 L HA 0.643 4.982 4.340 -0.001 0.000 0.284 125 L C 0.180 177.093 176.870 0.070 0.000 1.013 125 L CA -0.210 54.668 54.840 0.064 0.000 0.824 125 L CB 1.197 43.293 42.059 0.062 0.000 1.221 125 L HN 0.843 nan 8.230 nan 0.000 0.418 126 R N 3.697 124.235 120.500 0.062 0.000 2.532 126 R HA 0.919 5.258 4.340 -0.001 0.000 0.272 126 R C -0.720 175.622 176.300 0.071 0.000 1.032 126 R CA -0.268 55.873 56.100 0.069 0.000 1.089 126 R CB 1.462 31.807 30.300 0.075 0.000 1.098 126 R HN 0.794 nan 8.270 nan 0.000 0.526 127 G N 0.591 109.436 108.800 0.075 0.000 2.030 127 G HA2 0.344 4.303 3.960 -0.001 0.000 0.309 127 G HA3 0.344 4.303 3.960 -0.001 0.000 0.309 127 G C -0.910 174.029 174.900 0.066 0.000 1.668 127 G CA -0.505 44.640 45.100 0.075 0.000 0.926 127 G HN 0.783 nan 8.290 nan 0.000 0.652 128 G N 0.157 108.999 108.800 0.070 0.000 2.364 128 G HA2 0.632 4.591 3.960 -0.001 0.000 0.267 128 G HA3 0.632 4.591 3.960 -0.001 0.000 0.267 128 G C 0.839 175.732 174.900 -0.012 0.000 1.233 128 G CA 0.629 45.758 45.100 0.049 0.000 0.885 128 G HN 1.562 nan 8.290 nan 0.000 0.490 129 A N 2.565 125.355 122.820 -0.049 0.000 2.192 129 A HA 0.446 4.765 4.320 -0.001 0.000 0.208 129 A C 0.012 177.316 177.584 -0.468 0.000 1.220 129 A CA 0.136 52.021 52.037 -0.253 0.000 0.900 129 A CB 0.417 19.239 19.000 -0.297 0.000 0.937 129 A HN 0.603 nan 8.150 nan 0.000 0.487 130 Y N 1.304 121.534 120.300 -0.117 0.000 2.345 130 Y HA 0.510 5.059 4.550 -0.001 0.000 0.331 130 Y C -0.387 175.444 175.900 -0.115 0.000 0.959 130 Y CA -0.904 57.122 58.100 -0.122 0.000 1.204 130 Y CB 1.453 39.861 38.460 -0.086 0.000 1.135 130 Y HN -0.074 nan 8.280 nan 0.000 0.477 131 K N 4.655 125.024 120.400 -0.053 0.000 2.324 131 K HA 0.484 4.803 4.320 -0.001 0.000 0.253 131 K C -2.845 173.735 176.600 -0.032 0.000 0.932 131 K CA -2.204 54.049 56.287 -0.057 0.000 0.799 131 K CB 1.708 34.121 32.500 -0.144 0.000 1.154 131 K HN 0.358 nan 8.250 nan 0.000 0.425 132 P HA 0.136 nan 4.420 nan 0.000 0.272 132 P C -0.335 176.964 177.300 -0.001 0.000 1.240 132 P CA -0.353 62.750 63.100 0.004 0.000 0.791 132 P CB 0.390 32.096 31.700 0.011 0.000 0.978 133 R N 0.072 120.574 120.500 0.003 0.000 2.207 133 R HA 0.408 4.748 4.340 -0.001 0.000 0.334 133 R C 0.872 177.179 176.300 0.012 0.000 1.013 133 R CA 0.024 56.128 56.100 0.007 0.000 0.858 133 R CB -0.566 29.737 30.300 0.006 0.000 1.094 133 R HN 0.702 nan 8.270 nan 0.000 0.457 134 T N -1.214 113.350 114.554 0.017 0.000 2.978 134 T HA 0.456 4.806 4.350 -0.001 0.000 0.248 134 T C 0.616 175.326 174.700 0.017 0.000 1.018 134 T CA 1.378 63.488 62.100 0.017 0.000 1.026 134 T CB 0.085 68.965 68.868 0.019 0.000 1.032 134 T HN 1.456 nan 8.240 nan 0.000 0.485 135 S N 0.747 116.460 115.700 0.020 0.000 2.578 135 S HA 0.576 5.046 4.470 -0.001 0.000 0.285 135 S C -2.617 171.998 174.600 0.025 0.000 1.126 135 S CA -0.894 57.317 58.200 0.019 0.000 0.878 135 S CB 0.432 63.642 63.200 0.017 0.000 1.091 135 S HN -0.159 nan 8.310 nan 0.000 0.450 136 P HA -0.002 nan 4.420 nan 0.000 0.224 136 P C 1.247 178.566 177.300 0.032 0.000 1.142 136 P CA 2.274 65.390 63.100 0.026 0.000 0.778 136 P CB -0.248 31.463 31.700 0.019 0.000 0.764 137 Y N -0.897 119.420 120.300 0.029 0.000 2.490 137 Y HA 0.268 4.817 4.550 -0.001 0.000 0.281 137 Y C 1.525 177.450 175.900 0.042 0.000 1.174 137 Y CA 0.035 58.151 58.100 0.027 0.000 1.295 137 Y CB -0.813 37.656 38.460 0.016 0.000 1.062 137 Y HN 0.156 nan 8.280 nan 0.000 0.522 138 S N -0.798 114.938 115.700 0.060 0.000 2.722 138 S HA 0.620 5.089 4.470 -0.001 0.000 0.292 138 S C -0.644 174.060 174.600 0.173 0.000 1.135 138 S CA -0.602 57.654 58.200 0.093 0.000 1.003 138 S CB 1.126 64.369 63.200 0.072 0.000 1.067 138 S HN 0.524 nan 8.310 nan 0.000 0.546 139 F N 1.872 121.820 119.950 -0.004 0.000 2.467 139 F HA 0.483 5.010 4.527 -0.001 0.000 0.362 139 F C 1.395 177.192 175.800 -0.005 0.000 1.090 139 F CA -0.652 57.345 58.000 -0.006 0.000 1.202 139 F CB 0.401 39.398 39.000 -0.004 0.000 1.113 139 F HN 0.902 nan 8.300 nan 0.000 0.541 140 Q N 4.268 124.027 119.800 -0.068 0.000 2.269 140 Q HA 0.430 4.770 4.340 -0.001 0.000 0.201 140 Q C 1.171 176.849 176.000 -0.537 0.000 0.946 140 Q CA 0.781 56.448 55.803 -0.227 0.000 0.877 140 Q CB -0.953 27.734 28.738 -0.085 0.000 0.963 140 Q HN 1.624 nan 8.270 nan 0.000 0.472 141 G N -1.852 106.243 108.800 -1.175 0.000 2.570 141 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.686 141 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.686 141 G C 0.193 174.749 174.900 -0.572 0.000 1.257 141 G CA -0.194 44.260 45.100 -1.078 0.000 0.846 141 G HN 0.563 nan 8.290 nan 0.000 0.627 142 L N 1.596 122.575 121.223 -0.406 0.000 2.477 142 L HA 0.370 4.709 4.340 -0.001 0.000 0.220 142 L C 2.288 178.928 176.870 -0.383 0.000 1.106 142 L CA 1.114 55.801 54.840 -0.255 0.000 0.851 142 L CB -0.768 41.205 42.059 -0.142 0.000 0.994 142 L HN 1.988 nan 8.230 nan 0.000 0.462 143 G N 1.214 109.648 108.800 -0.610 0.000 2.574 143 G HA2 -0.446 3.513 3.960 -0.001 0.000 0.286 143 G HA3 -0.446 3.513 3.960 -0.001 0.000 0.286 143 G C 0.700 175.250 174.900 -0.583 0.000 1.212 143 G CA 0.647 45.234 45.100 -0.854 0.000 0.979 143 G HN 0.372 nan 8.290 nan 0.000 0.557 144 E N 0.653 120.639 120.200 -0.356 0.000 2.171 144 E HA -0.197 4.152 4.350 -0.001 0.000 0.197 144 E C 2.902 179.244 176.600 -0.431 0.000 0.997 144 E CA 2.990 59.205 56.400 -0.309 0.000 0.810 144 E CB -0.433 29.175 29.700 -0.155 0.000 0.738 144 E HN 0.892 nan 8.360 nan 0.000 0.467 145 K N 0.378 120.533 120.400 -0.408 0.000 2.032 145 K HA -0.085 4.234 4.320 -0.001 0.000 0.209 145 K C 2.283 178.389 176.600 -0.822 0.000 1.048 145 K CA 1.619 57.571 56.287 -0.557 0.000 0.927 145 K CB -1.802 30.429 32.500 -0.449 0.000 0.712 145 K HN 0.382 nan 8.250 nan 0.000 0.441 146 G N 0.435 108.891 108.800 -0.574 0.000 2.422 146 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.218 146 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.218 146 G C 1.673 176.392 174.900 -0.302 0.000 1.146 146 G CA 0.926 45.791 45.100 -0.391 0.000 0.769 146 G HN 0.318 nan 8.290 nan 0.000 0.547 147 L N 0.808 121.797 121.223 -0.391 0.000 2.012 147 L HA -0.047 4.293 4.340 -0.001 0.000 0.210 147 L C 2.814 179.421 176.870 -0.438 0.000 1.073 147 L CA 1.812 56.401 54.840 -0.417 0.000 0.748 147 L CB -0.812 40.854 42.059 -0.654 0.000 0.891 147 L HN 0.363 nan 8.230 nan 0.000 0.431 148 E N -1.667 118.202 120.200 -0.551 0.000 2.058 148 E HA -0.273 4.076 4.350 -0.001 0.000 0.194 148 E C 2.181 178.838 176.600 0.096 0.000 0.997 148 E CA 1.501 57.785 56.400 -0.192 0.000 0.801 148 E CB -0.299 29.308 29.700 -0.155 0.000 0.746 148 E HN 0.428 nan 8.360 nan 0.000 0.450 149 Y N 0.678 120.952 120.300 -0.044 0.000 2.207 149 Y HA -0.177 4.373 4.550 -0.001 0.000 0.287 149 Y C 2.208 178.126 175.900 0.030 0.000 1.156 149 Y CA 0.640 58.741 58.100 0.002 0.000 1.182 149 Y CB -0.827 37.629 38.460 -0.007 0.000 0.979 149 Y HN 0.052 nan 8.280 nan 0.000 0.521 150 L N -0.763 120.564 121.223 0.173 0.000 2.017 150 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 150 L C 2.665 179.623 176.870 0.147 0.000 1.073 150 L CA 1.506 56.427 54.840 0.136 0.000 0.745 150 L CB -0.423 41.693 42.059 0.095 0.000 0.894 150 L HN 0.004 nan 8.230 nan 0.000 0.432 151 R N 0.384 120.991 120.500 0.178 0.000 2.096 151 R HA -0.203 4.137 4.340 -0.001 0.000 0.235 151 R C 2.137 178.516 176.300 0.133 0.000 1.127 151 R CA 1.650 57.860 56.100 0.183 0.000 0.968 151 R CB -0.321 30.157 30.300 0.297 0.000 0.861 151 R HN 0.422 nan 8.270 nan 0.000 0.440 152 E N -0.749 119.540 120.200 0.148 0.000 2.051 152 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 152 E C 1.671 178.323 176.600 0.086 0.000 0.991 152 E CA 1.358 57.821 56.400 0.107 0.000 0.799 152 E CB -0.192 29.584 29.700 0.128 0.000 0.748 152 E HN 0.406 nan 8.360 nan 0.000 0.449 153 A N 0.999 123.901 122.820 0.137 0.000 1.929 153 A HA 0.010 4.330 4.320 -0.001 0.000 0.216 153 A C 2.350 180.068 177.584 0.223 0.000 1.176 153 A CA 1.537 53.705 52.037 0.218 0.000 0.628 153 A CB -0.626 18.500 19.000 0.209 0.000 0.816 153 A HN 0.421 nan 8.150 nan 0.000 0.444 154 A N 0.311 123.209 122.820 0.130 0.000 1.877 154 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 154 A C 1.781 179.372 177.584 0.012 0.000 1.186 154 A CA 1.836 53.917 52.037 0.074 0.000 0.620 154 A CB -0.604 18.427 19.000 0.051 0.000 0.822 154 A HN 0.436 nan 8.150 nan 0.000 0.443 155 D N -0.105 120.294 120.400 -0.002 0.000 2.123 155 D HA -0.098 4.542 4.640 -0.001 0.000 0.196 155 D C 2.324 178.567 176.300 -0.096 0.000 0.992 155 D CA 2.247 56.218 54.000 -0.048 0.000 0.833 155 D CB -0.324 40.459 40.800 -0.029 0.000 0.954 155 D HN 0.548 nan 8.370 nan 0.000 0.455 156 K N 0.402 120.719 120.400 -0.139 0.000 2.097 156 K HA -0.128 4.191 4.320 -0.001 0.000 0.205 156 K C 1.479 177.762 176.600 -0.528 0.000 1.050 156 K CA 1.139 57.196 56.287 -0.384 0.000 0.938 156 K CB -0.964 31.201 32.500 -0.558 0.000 0.718 156 K HN 0.348 nan 8.250 nan 0.000 0.442 157 Y N -0.423 119.871 120.300 -0.010 0.000 2.696 157 Y HA 0.413 4.962 4.550 -0.001 0.000 0.260 157 Y C 1.338 177.209 175.900 -0.047 0.000 1.165 157 Y CA -0.776 57.321 58.100 -0.006 0.000 1.189 157 Y CB 0.216 38.687 38.460 0.019 0.000 1.180 157 Y HN 0.326 nan 8.280 nan 0.000 0.538 158 G N 1.587 110.387 108.800 -0.001 0.000 2.350 158 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.298 158 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.298 158 G C -0.261 174.553 174.900 -0.144 0.000 1.037 158 G CA 0.365 45.411 45.100 -0.089 0.000 1.074 158 G HN 0.335 nan 8.290 nan 0.000 0.511 159 M N -1.252 118.258 119.600 -0.150 0.000 2.716 159 M HA 0.670 5.149 4.480 -0.001 0.000 0.307 159 M C -0.309 175.832 176.300 -0.265 0.000 1.223 159 M CA -1.076 54.136 55.300 -0.146 0.000 0.871 159 M CB 1.756 34.363 32.600 0.013 0.000 1.739 159 M HN 0.092 nan 8.290 nan 0.000 0.475 160 Y N -0.246 120.076 120.300 0.036 0.000 2.453 160 Y HA 0.601 5.150 4.550 -0.001 0.000 0.326 160 Y C -0.081 175.844 175.900 0.041 0.000 1.186 160 Y CA -0.935 57.185 58.100 0.033 0.000 1.200 160 Y CB 1.148 39.618 38.460 0.017 0.000 1.247 160 Y HN 0.264 nan 8.280 nan 0.000 0.482 161 V N 3.068 123.104 119.914 0.203 0.000 2.435 161 V HA 0.458 4.578 4.120 -0.001 0.000 0.290 161 V C -0.590 175.574 176.094 0.116 0.000 1.030 161 V CA -0.842 61.542 62.300 0.139 0.000 0.881 161 V CB 1.411 33.311 31.823 0.129 0.000 0.983 161 V HN 0.501 nan 8.190 nan 0.000 0.445 162 V N 3.867 123.838 119.914 0.094 0.000 2.487 162 V HA 0.723 4.842 4.120 -0.001 0.000 0.298 162 V C -0.055 176.081 176.094 0.069 0.000 1.028 162 V CA -0.139 62.204 62.300 0.072 0.000 0.860 162 V CB 1.888 33.748 31.823 0.060 0.000 0.991 162 V HN 0.981 nan 8.190 nan 0.000 0.427 163 T N 3.312 117.903 114.554 0.062 0.000 2.889 163 T HA 0.411 4.760 4.350 -0.001 0.000 0.315 163 T C -1.287 173.444 174.700 0.053 0.000 1.291 163 T CA -0.506 61.633 62.100 0.064 0.000 1.028 163 T CB 1.965 70.879 68.868 0.076 0.000 1.235 163 T HN 0.865 nan 8.240 nan 0.000 0.491 164 E N 1.814 122.049 120.200 0.058 0.000 2.216 164 E HA 0.657 5.007 4.350 -0.001 0.000 0.279 164 E C -0.645 175.965 176.600 0.017 0.000 0.997 164 E CA -0.826 55.594 56.400 0.033 0.000 0.817 164 E CB 1.155 30.872 29.700 0.027 0.000 1.096 164 E HN 0.692 nan 8.360 nan 0.000 0.393 165 A N 5.402 128.201 122.820 -0.036 0.000 2.343 165 A HA 0.129 4.449 4.320 -0.001 0.000 0.305 165 A C 0.592 178.111 177.584 -0.107 0.000 1.308 165 A CA -0.485 51.482 52.037 -0.116 0.000 0.949 165 A CB 0.312 19.250 19.000 -0.102 0.000 1.148 165 A HN 0.793 nan 8.150 nan 0.000 0.545 166 L N 3.630 124.770 121.223 -0.139 0.000 2.027 166 L HA 0.195 4.535 4.340 -0.001 0.000 0.206 166 L C 1.093 177.907 176.870 -0.094 0.000 1.074 166 L CA 2.369 57.160 54.840 -0.081 0.000 0.745 166 L CB -0.520 41.520 42.059 -0.032 0.000 0.898 166 L HN 0.659 nan 8.230 nan 0.000 0.433 167 G N -3.455 105.258 108.800 -0.144 0.000 2.798 167 G HA2 0.445 4.405 3.960 -0.001 0.000 0.286 167 G HA3 0.445 4.405 3.960 -0.001 0.000 0.286 167 G C 0.271 175.107 174.900 -0.105 0.000 1.389 167 G CA 0.234 45.271 45.100 -0.104 0.000 0.894 167 G HN 0.062 nan 8.290 nan 0.000 0.488 168 E N -1.273 118.892 120.200 -0.059 0.000 2.204 168 E HA -0.072 4.278 4.350 -0.001 0.000 0.195 168 E C 1.765 178.342 176.600 -0.039 0.000 0.990 168 E CA 1.889 58.273 56.400 -0.027 0.000 0.821 168 E CB -0.680 29.020 29.700 -0.001 0.000 0.750 168 E HN 0.407 nan 8.360 nan 0.000 0.477 169 D N 0.430 120.787 120.400 -0.071 0.000 2.347 169 D HA -0.045 4.595 4.640 -0.001 0.000 0.215 169 D C 0.880 177.097 176.300 -0.139 0.000 0.976 169 D CA 0.698 54.656 54.000 -0.070 0.000 0.884 169 D CB -0.042 40.727 40.800 -0.052 0.000 0.915 169 D HN 0.612 nan 8.370 nan 0.000 0.526 170 D N -0.063 120.183 120.400 -0.256 0.000 2.301 170 D HA 0.034 4.673 4.640 -0.001 0.000 0.206 170 D C 2.253 178.398 176.300 -0.258 0.000 0.979 170 D CA -0.075 53.649 54.000 -0.460 0.000 0.874 170 D CB -0.182 40.088 40.800 -0.883 0.000 0.968 170 D HN 0.210 nan 8.370 nan 0.000 0.510 171 L N 1.343 122.472 121.223 -0.156 0.000 1.997 171 L HA -0.164 4.176 4.340 -0.001 0.000 0.216 171 L C -0.411 176.317 176.870 -0.237 0.000 1.074 171 L CA 2.239 56.999 54.840 -0.134 0.000 0.763 171 L CB -2.417 39.677 42.059 0.059 0.000 0.890 171 L HN 0.048 nan 8.230 nan 0.000 0.434 172 P HA -0.174 nan 4.420 nan 0.000 0.214 172 P C 1.690 178.942 177.300 -0.080 0.000 1.163 172 P CA 1.397 64.453 63.100 -0.073 0.000 0.889 172 P CB -0.019 31.708 31.700 0.045 0.000 0.790 173 K N -0.505 119.897 120.400 0.003 0.000 2.057 173 K HA -0.043 4.276 4.320 -0.001 0.000 0.206 173 K C 2.113 178.807 176.600 0.156 0.000 1.050 173 K CA 0.907 57.271 56.287 0.129 0.000 0.935 173 K CB -1.365 31.230 32.500 0.158 0.000 0.715 173 K HN 0.050 nan 8.250 nan 0.000 0.439 174 V N 1.736 121.665 119.914 0.026 0.000 2.287 174 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 174 V C 2.424 178.497 176.094 -0.034 0.000 1.053 174 V CA 2.130 64.442 62.300 0.019 0.000 1.027 174 V CB -0.829 30.958 31.823 -0.061 0.000 0.646 174 V HN 0.307 nan 8.190 nan 0.000 0.447 175 A N -0.813 121.872 122.820 -0.226 0.000 2.067 175 A HA -0.234 4.085 4.320 -0.001 0.000 0.219 175 A C 2.261 179.749 177.584 -0.161 0.000 1.158 175 A CA 1.772 53.609 52.037 -0.333 0.000 0.661 175 A CB -0.426 17.996 19.000 -0.963 0.000 0.801 175 A HN 0.683 nan 8.150 nan 0.000 0.452 176 E N -1.618 118.531 120.200 -0.085 0.000 2.076 176 E HA -0.147 4.202 4.350 -0.001 0.000 0.190 176 E C 1.417 177.897 176.600 -0.201 0.000 0.979 176 E CA 1.108 57.426 56.400 -0.137 0.000 0.807 176 E CB -0.128 29.476 29.700 -0.160 0.000 0.761 176 E HN 0.765 nan 8.360 nan 0.000 0.454 177 Y N -0.032 120.256 120.300 -0.020 0.000 2.479 177 Y HA 0.356 4.906 4.550 -0.001 0.000 0.283 177 Y C 0.927 176.837 175.900 0.017 0.000 1.109 177 Y CA 0.037 58.140 58.100 0.005 0.000 1.239 177 Y CB 0.387 38.855 38.460 0.012 0.000 1.108 177 Y HN 0.003 nan 8.280 nan 0.000 0.548 178 A N 0.355 123.269 122.820 0.156 0.000 2.302 178 A HA 0.205 4.524 4.320 -0.001 0.000 0.285 178 A C 0.325 177.953 177.584 0.075 0.000 1.105 178 A CA -0.275 51.825 52.037 0.106 0.000 0.816 178 A CB 0.296 19.341 19.000 0.076 0.000 1.067 178 A HN 0.277 nan 8.150 nan 0.000 0.489 179 D N 0.381 120.837 120.400 0.094 0.000 2.338 179 D HA 0.157 4.797 4.640 -0.001 0.000 0.208 179 D C 0.093 176.420 176.300 0.045 0.000 0.997 179 D CA 1.138 55.190 54.000 0.087 0.000 0.880 179 D CB 0.286 41.184 40.800 0.164 0.000 0.980 179 D HN 0.516 nan 8.370 nan 0.000 0.509 180 I N 1.630 122.227 120.570 0.046 0.000 2.436 180 I HA 0.291 4.461 4.170 -0.001 0.000 0.289 180 I C -0.346 175.788 176.117 0.029 0.000 1.010 180 I CA -0.687 60.628 61.300 0.025 0.000 1.098 180 I CB 2.593 40.603 38.000 0.016 0.000 1.266 180 I HN -0.350 nan 8.210 nan 0.000 0.434 181 I N 5.804 126.388 120.570 0.023 0.000 2.315 181 I HA 0.241 4.411 4.170 -0.001 0.000 0.291 181 I C 0.073 176.203 176.117 0.023 0.000 1.006 181 I CA -0.301 61.010 61.300 0.018 0.000 1.265 181 I CB 1.196 39.205 38.000 0.015 0.000 1.387 181 I HN 0.600 nan 8.210 nan 0.000 0.475 182 Q N 6.538 126.350 119.800 0.020 0.000 2.241 182 Q HA 0.457 4.797 4.340 -0.001 0.000 0.254 182 Q C -1.196 174.809 176.000 0.008 0.000 0.917 182 Q CA -0.711 55.103 55.803 0.018 0.000 0.919 182 Q CB 1.514 30.264 28.738 0.020 0.000 1.237 182 Q HN 0.487 nan 8.270 nan 0.000 0.434 183 I N 3.557 124.132 120.570 0.008 0.000 2.362 183 I HA 0.339 4.508 4.170 -0.001 0.000 0.289 183 I C 0.780 176.884 176.117 -0.023 0.000 0.994 183 I CA -0.309 60.987 61.300 -0.007 0.000 1.158 183 I CB 0.655 38.655 38.000 -0.000 0.000 1.315 183 I HN 0.756 nan 8.210 nan 0.000 0.451 184 G N 3.775 112.553 108.800 -0.038 0.000 2.667 184 G HA2 0.327 4.287 3.960 -0.001 0.000 0.250 184 G HA3 0.327 4.287 3.960 -0.001 0.000 0.250 184 G C 0.937 175.794 174.900 -0.071 0.000 1.212 184 G CA 0.206 45.273 45.100 -0.055 0.000 0.874 184 G HN 0.754 nan 8.290 nan 0.000 0.561 185 A N 0.318 123.091 122.820 -0.078 0.000 1.969 185 A HA -0.075 4.245 4.320 -0.001 0.000 0.218 185 A C 2.389 179.905 177.584 -0.112 0.000 1.169 185 A CA 1.735 53.714 52.037 -0.096 0.000 0.635 185 A CB -0.335 18.642 19.000 -0.038 0.000 0.810 185 A HN 0.782 nan 8.150 nan 0.000 0.445 186 R N -0.143 120.323 120.500 -0.056 0.000 2.096 186 R HA -0.077 4.263 4.340 -0.001 0.000 0.235 186 R C 0.866 177.094 176.300 -0.119 0.000 1.127 186 R CA 1.761 57.822 56.100 -0.065 0.000 0.968 186 R CB -0.686 29.609 30.300 -0.008 0.000 0.861 186 R HN 0.539 nan 8.270 nan 0.000 0.440 187 N N 0.663 119.296 118.700 -0.112 0.000 2.313 187 N HA 0.170 4.910 4.740 -0.001 0.000 0.207 187 N C 1.027 176.426 175.510 -0.184 0.000 1.141 187 N CA 0.236 53.203 53.050 -0.139 0.000 0.830 187 N CB 0.737 39.164 38.487 -0.100 0.000 1.008 187 N HN 0.324 nan 8.380 nan 0.000 0.481 188 A N 0.282 122.987 122.820 -0.192 0.000 2.032 188 A HA -0.188 4.131 4.320 -0.001 0.000 0.221 188 A C 1.925 179.324 177.584 -0.309 0.000 1.165 188 A CA 1.563 53.484 52.037 -0.192 0.000 0.645 188 A CB 0.023 18.906 19.000 -0.196 0.000 0.807 188 A HN 0.205 nan 8.150 nan 0.000 0.453 189 Q N -1.001 118.535 119.800 -0.439 0.000 2.171 189 Q HA 0.162 4.502 4.340 -0.001 0.000 0.218 189 Q C 0.138 175.531 176.000 -1.012 0.000 0.822 189 Q CA -0.177 55.126 55.803 -0.833 0.000 0.987 189 Q CB 0.215 28.605 28.738 -0.580 0.000 1.144 189 Q HN 0.524 nan 8.270 nan 0.000 0.494 190 N N 0.644 119.009 118.700 -0.557 0.000 2.744 190 N HA -0.024 4.716 4.740 -0.001 0.000 0.290 190 N C -0.155 175.150 175.510 -0.342 0.000 1.206 190 N CA 0.141 52.971 53.050 -0.365 0.000 1.119 190 N CB -0.225 38.146 38.487 -0.193 0.000 1.449 190 N HN 0.069 nan 8.380 nan 0.000 0.514 191 F N 1.383 121.193 119.950 -0.233 0.000 2.126 191 F HA -0.099 4.428 4.527 -0.001 0.000 0.299 191 F C 2.168 177.877 175.800 -0.152 0.000 1.096 191 F CA 1.029 58.768 58.000 -0.434 0.000 1.255 191 F CB -0.143 38.397 39.000 -0.767 0.000 0.997 191 F HN 0.361 nan 8.300 nan 0.000 0.479 192 R N -0.225 120.340 120.500 0.107 0.000 2.127 192 R HA -0.182 4.158 4.340 -0.001 0.000 0.238 192 R C 2.109 178.467 176.300 0.097 0.000 1.134 192 R CA 1.392 57.564 56.100 0.119 0.000 0.975 192 R CB -0.767 29.577 30.300 0.074 0.000 0.865 192 R HN 0.270 nan 8.270 nan 0.000 0.447 193 L N 0.806 122.055 121.223 0.043 0.000 2.131 193 L HA -0.052 4.288 4.340 -0.001 0.000 0.206 193 L C 1.860 178.776 176.870 0.076 0.000 1.087 193 L CA 1.420 56.282 54.840 0.036 0.000 0.767 193 L CB -0.185 41.864 42.059 -0.017 0.000 0.917 193 L HN 0.100 nan 8.230 nan 0.000 0.441 194 L N -0.712 120.568 121.223 0.095 0.000 1.994 194 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 194 L C 2.706 179.708 176.870 0.221 0.000 1.071 194 L CA 1.645 56.581 54.840 0.160 0.000 0.745 194 L CB -1.025 41.161 42.059 0.211 0.000 0.892 194 L HN 0.476 nan 8.230 nan 0.000 0.431 195 S N 0.058 115.946 115.700 0.314 0.000 2.368 195 S HA -0.216 4.254 4.470 -0.001 0.000 0.225 195 S C 2.329 176.988 174.600 0.098 0.000 1.030 195 S CA 1.429 59.753 58.200 0.206 0.000 0.999 195 S CB -0.637 62.698 63.200 0.224 0.000 0.844 195 S HN 0.398 nan 8.310 nan 0.000 0.459 196 K N 1.539 121.999 120.400 0.101 0.000 2.097 196 K HA 0.325 4.645 4.320 -0.001 0.000 0.206 196 K C 2.446 179.116 176.600 0.118 0.000 1.049 196 K CA 1.535 57.857 56.287 0.058 0.000 0.933 196 K CB -1.585 30.965 32.500 0.082 0.000 0.717 196 K HN 0.715 nan 8.250 nan 0.000 0.442 197 A N 0.780 123.699 122.820 0.164 0.000 1.969 197 A HA 0.207 4.526 4.320 -0.001 0.000 0.218 197 A C 2.750 180.459 177.584 0.209 0.000 1.169 197 A CA 1.642 53.813 52.037 0.222 0.000 0.635 197 A CB -0.818 18.261 19.000 0.133 0.000 0.810 197 A HN 0.629 nan 8.150 nan 0.000 0.445 198 G N -0.133 108.740 108.800 0.121 0.000 2.484 198 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.218 198 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.218 198 G C 1.815 176.735 174.900 0.033 0.000 1.130 198 G CA 1.371 46.519 45.100 0.079 0.000 0.784 198 G HN 0.797 nan 8.290 nan 0.000 0.543 199 S N 0.038 115.708 115.700 -0.048 0.000 2.419 199 S HA -0.111 4.359 4.470 -0.001 0.000 0.233 199 S C 1.892 176.363 174.600 -0.216 0.000 1.016 199 S CA 0.719 58.810 58.200 -0.182 0.000 0.974 199 S CB -0.603 62.406 63.200 -0.318 0.000 0.786 199 S HN 0.409 nan 8.310 nan 0.000 0.492 200 Y N 2.264 122.570 120.300 0.011 0.000 2.632 200 Y HA 0.226 4.776 4.550 -0.001 0.000 0.301 200 Y C 1.041 176.945 175.900 0.007 0.000 1.172 200 Y CA -0.136 57.970 58.100 0.009 0.000 1.328 200 Y CB -0.797 37.671 38.460 0.013 0.000 1.016 200 Y HN 0.186 nan 8.280 nan 0.000 0.529 201 N N 0.239 118.999 118.700 0.100 0.000 2.693 201 N HA -0.237 4.502 4.740 -0.001 0.000 0.249 201 N C -0.469 175.082 175.510 0.069 0.000 1.119 201 N CA 1.046 54.133 53.050 0.063 0.000 0.717 201 N CB -0.958 37.551 38.487 0.036 0.000 1.071 201 N HN 0.439 nan 8.380 nan 0.000 0.555 202 K N 0.321 120.778 120.400 0.096 0.000 2.123 202 K HA 0.440 4.759 4.320 -0.001 0.000 0.248 202 K C -2.392 174.234 176.600 0.043 0.000 0.969 202 K CA -1.720 54.604 56.287 0.062 0.000 0.882 202 K CB 0.879 33.418 32.500 0.066 0.000 1.080 202 K HN -0.179 nan 8.250 nan 0.000 0.441 203 P HA -0.018 nan 4.420 nan 0.000 0.265 203 P C -0.933 176.376 177.300 0.015 0.000 1.193 203 P CA -0.055 63.045 63.100 0.001 0.000 0.765 203 P CB 0.488 32.171 31.700 -0.027 0.000 0.823 204 V N 5.215 125.138 119.914 0.016 0.000 2.448 204 V HA 0.282 4.402 4.120 -0.001 0.000 0.295 204 V C 0.182 176.287 176.094 0.018 0.000 1.025 204 V CA -0.679 61.637 62.300 0.026 0.000 0.859 204 V CB 1.644 33.491 31.823 0.041 0.000 0.988 204 V HN 0.432 nan 8.190 nan 0.000 0.431 205 L N 5.936 127.174 121.223 0.024 0.000 2.255 205 L HA 0.520 4.859 4.340 -0.001 0.000 0.289 205 L C -0.855 176.043 176.870 0.048 0.000 1.046 205 L CA -0.533 54.325 54.840 0.030 0.000 0.816 205 L CB 1.005 43.079 42.059 0.026 0.000 1.197 205 L HN 0.553 nan 8.230 nan 0.000 0.427 206 L N 5.832 127.102 121.223 0.077 0.000 2.272 206 L HA 0.397 4.737 4.340 -0.001 0.000 0.289 206 L C -0.495 176.503 176.870 0.213 0.000 1.032 206 L CA -0.072 54.846 54.840 0.130 0.000 0.810 206 L CB 1.157 43.299 42.059 0.138 0.000 1.205 206 L HN 0.459 nan 8.230 nan 0.000 0.422 207 K N 4.405 124.861 120.400 0.093 0.000 2.183 207 K HA 0.370 4.689 4.320 -0.001 0.000 0.274 207 K C -0.269 176.203 176.600 -0.215 0.000 1.009 207 K CA -0.640 55.631 56.287 -0.027 0.000 0.888 207 K CB 1.087 33.541 32.500 -0.076 0.000 1.078 207 K HN 0.518 nan 8.250 nan 0.000 0.459 208 R N 1.936 122.037 120.500 -0.663 0.000 2.484 208 R HA 0.031 4.371 4.340 -0.001 0.000 0.293 208 R C -0.022 175.995 176.300 -0.472 0.000 1.023 208 R CA -0.038 55.411 56.100 -1.084 0.000 1.037 208 R CB 0.294 29.736 30.300 -1.429 0.000 0.951 208 R HN 0.816 nan 8.270 nan 0.000 0.418 209 G N 3.857 112.429 108.800 -0.380 0.000 2.432 209 G HA2 -0.000 3.959 3.960 -0.001 0.000 0.239 209 G HA3 -0.000 3.959 3.960 -0.001 0.000 0.239 209 G C 0.551 175.263 174.900 -0.313 0.000 1.291 209 G CA -0.635 44.258 45.100 -0.345 0.000 0.863 209 G HN 0.795 nan 8.290 nan 0.000 0.560 210 F N 1.290 121.159 119.950 -0.136 0.000 2.722 210 F HA 0.057 4.583 4.527 -0.001 0.000 0.298 210 F C 1.847 177.598 175.800 -0.082 0.000 1.175 210 F CA 0.444 58.380 58.000 -0.107 0.000 1.462 210 F CB -0.151 38.802 39.000 -0.078 0.000 1.111 210 F HN 0.343 nan 8.300 nan 0.000 0.592 211 M N -0.229 119.142 119.600 -0.381 0.000 2.313 211 M HA 0.350 4.830 4.480 -0.001 0.000 0.273 211 M C -1.127 175.086 176.300 -0.146 0.000 1.049 211 M CA 0.266 55.436 55.300 -0.217 0.000 1.004 211 M CB -1.465 30.930 32.600 -0.343 0.000 1.461 211 M HN 0.093 nan 8.290 nan 0.000 0.514 212 N N 2.445 121.047 118.700 -0.163 0.000 2.479 212 N HA 0.352 5.091 4.740 -0.001 0.000 0.285 212 N C 0.008 175.491 175.510 -0.044 0.000 1.075 212 N CA -0.185 52.804 53.050 -0.102 0.000 0.967 212 N CB 1.471 39.884 38.487 -0.122 0.000 1.137 212 N HN 0.272 nan 8.380 nan 0.000 0.472 213 T N -1.058 113.496 114.554 0.001 0.000 2.766 213 T HA 0.176 4.525 4.350 -0.001 0.000 0.295 213 T C 1.483 176.227 174.700 0.073 0.000 1.024 213 T CA -0.487 61.633 62.100 0.033 0.000 1.018 213 T CB 0.509 69.403 68.868 0.043 0.000 1.002 213 T HN 0.353 nan 8.240 nan 0.000 0.532 214 I N 0.270 120.894 120.570 0.089 0.000 2.335 214 I HA -0.158 4.011 4.170 -0.001 0.000 0.251 214 I C 2.871 179.048 176.117 0.100 0.000 1.129 214 I CA 1.705 63.086 61.300 0.134 0.000 1.402 214 I CB -0.376 37.686 38.000 0.104 0.000 1.069 214 I HN 0.876 nan 8.210 nan 0.000 0.424 215 E N 0.998 121.249 120.200 0.086 0.000 2.047 215 E HA -0.242 4.107 4.350 -0.001 0.000 0.191 215 E C 2.017 178.652 176.600 0.059 0.000 0.987 215 E CA 1.277 57.729 56.400 0.086 0.000 0.799 215 E CB 0.078 29.857 29.700 0.132 0.000 0.752 215 E HN 0.484 nan 8.360 nan 0.000 0.449 216 E N -0.101 120.148 120.200 0.082 0.000 2.118 216 E HA -0.197 4.152 4.350 -0.001 0.000 0.195 216 E C 1.885 178.564 176.600 0.130 0.000 0.992 216 E CA 0.920 57.373 56.400 0.088 0.000 0.804 216 E CB -0.237 29.499 29.700 0.060 0.000 0.741 216 E HN 0.252 nan 8.360 nan 0.000 0.458 217 F N 1.547 121.459 119.950 -0.064 0.000 2.069 217 F HA -0.177 4.349 4.527 -0.001 0.000 0.298 217 F C 1.868 177.600 175.800 -0.114 0.000 1.113 217 F CA 1.377 59.328 58.000 -0.082 0.000 1.214 217 F CB -0.552 38.401 39.000 -0.077 0.000 0.978 217 F HN -0.061 nan 8.300 nan 0.000 0.474 218 L N -0.758 120.312 121.223 -0.254 0.000 2.191 218 L HA -0.211 4.128 4.340 -0.001 0.000 0.212 218 L C 2.333 178.989 176.870 -0.357 0.000 1.103 218 L CA 0.308 54.833 54.840 -0.525 0.000 0.769 218 L CB -0.660 40.883 42.059 -0.860 0.000 0.908 218 L HN 0.174 nan 8.230 nan 0.000 0.438 219 L N -0.831 120.304 121.223 -0.147 0.000 2.156 219 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 219 L C 2.598 179.532 176.870 0.107 0.000 1.095 219 L CA 1.480 56.323 54.840 0.005 0.000 0.770 219 L CB -0.644 41.460 42.059 0.074 0.000 0.914 219 L HN 0.091 nan 8.230 nan 0.000 0.439 220 S N -0.663 115.110 115.700 0.123 0.000 2.368 220 S HA -0.102 4.367 4.470 -0.001 0.000 0.224 220 S C 2.111 176.789 174.600 0.129 0.000 1.029 220 S CA 0.996 59.312 58.200 0.192 0.000 0.988 220 S CB -0.262 63.018 63.200 0.133 0.000 0.838 220 S HN 0.544 nan 8.310 nan 0.000 0.462 221 A N 1.327 124.125 122.820 -0.037 0.000 1.933 221 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 221 A C 1.989 179.557 177.584 -0.026 0.000 1.175 221 A CA 1.885 53.864 52.037 -0.096 0.000 0.628 221 A CB -0.603 18.221 19.000 -0.293 0.000 0.814 221 A HN 0.465 nan 8.150 nan 0.000 0.444 222 E N -1.108 119.082 120.200 -0.017 0.000 2.077 222 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 222 E C 1.725 178.383 176.600 0.097 0.000 0.989 222 E CA 1.615 58.035 56.400 0.034 0.000 0.800 222 E CB -0.520 29.204 29.700 0.040 0.000 0.746 222 E HN 0.682 nan 8.360 nan 0.000 0.452 223 Y N 0.349 120.671 120.300 0.037 0.000 2.224 223 Y HA -0.150 4.399 4.550 -0.001 0.000 0.289 223 Y C 1.872 177.809 175.900 0.062 0.000 1.146 223 Y CA 1.901 60.038 58.100 0.061 0.000 1.182 223 Y CB -0.031 38.512 38.460 0.139 0.000 0.983 223 Y HN 0.077 nan 8.280 nan 0.000 0.524 224 I N -0.411 120.279 120.570 0.200 0.000 2.202 224 I HA -0.307 3.862 4.170 -0.001 0.000 0.242 224 I C 2.684 178.809 176.117 0.013 0.000 1.091 224 I CA 1.096 62.458 61.300 0.103 0.000 1.368 224 I CB -0.897 37.162 38.000 0.098 0.000 1.058 224 I HN 0.284 nan 8.210 nan 0.000 0.410 225 A N 0.975 123.802 122.820 0.013 0.000 1.892 225 A HA -0.302 4.018 4.320 -0.001 0.000 0.218 225 A C 2.177 179.749 177.584 -0.019 0.000 1.188 225 A CA 2.302 54.342 52.037 0.005 0.000 0.631 225 A CB -1.134 17.878 19.000 0.020 0.000 0.822 225 A HN 0.562 nan 8.150 nan 0.000 0.447 226 N N 0.109 118.782 118.700 -0.045 0.000 2.289 226 N HA -0.147 4.592 4.740 -0.001 0.000 0.184 226 N C 1.519 176.954 175.510 -0.126 0.000 1.016 226 N CA 1.614 54.615 53.050 -0.081 0.000 0.872 226 N CB -0.061 38.378 38.487 -0.081 0.000 0.973 226 N HN 0.551 nan 8.380 nan 0.000 0.433 227 S N -1.509 114.100 115.700 -0.152 0.000 2.593 227 S HA 0.311 4.780 4.470 -0.001 0.000 0.217 227 S C 1.254 175.808 174.600 -0.076 0.000 0.966 227 S CA 0.516 58.632 58.200 -0.141 0.000 0.914 227 S CB 0.601 63.703 63.200 -0.164 0.000 0.776 227 S HN 0.491 nan 8.310 nan 0.000 0.523 228 G N 1.111 109.880 108.800 -0.051 0.000 2.481 228 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.200 228 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.200 228 G C -0.205 174.690 174.900 -0.009 0.000 1.012 228 G CA -0.230 44.853 45.100 -0.028 0.000 0.676 228 G HN 0.518 nan 8.290 nan 0.000 0.488 229 N N 0.818 119.516 118.700 -0.004 0.000 2.437 229 N HA 0.591 5.330 4.740 -0.001 0.000 0.259 229 N C 0.402 175.919 175.510 0.012 0.000 0.983 229 N CA 0.594 53.650 53.050 0.010 0.000 0.937 229 N CB 1.576 40.075 38.487 0.021 0.000 1.122 229 N HN 0.080 nan 8.380 nan 0.000 0.499 230 T N 1.944 116.506 114.554 0.014 0.000 3.085 230 T HA 0.212 4.562 4.350 -0.001 0.000 0.264 230 T C 0.015 174.715 174.700 0.000 0.000 1.019 230 T CA -0.015 62.094 62.100 0.014 0.000 0.910 230 T CB -0.077 68.813 68.868 0.037 0.000 1.059 230 T HN 0.363 nan 8.240 nan 0.000 0.542 231 K N 2.229 122.628 120.400 -0.002 0.000 2.155 231 K HA 0.340 4.659 4.320 -0.001 0.000 0.240 231 K C -0.704 175.884 176.600 -0.020 0.000 1.193 231 K CA 0.109 56.388 56.287 -0.013 0.000 1.104 231 K CB -0.071 32.423 32.500 -0.010 0.000 1.558 231 K HN 0.454 nan 8.250 nan 0.000 0.313 232 I N 3.071 123.617 120.570 -0.039 0.000 2.406 232 I HA 0.344 4.514 4.170 -0.001 0.000 0.290 232 I C -0.132 175.945 176.117 -0.066 0.000 0.999 232 I CA -0.859 60.411 61.300 -0.050 0.000 1.124 232 I CB 1.632 39.587 38.000 -0.074 0.000 1.289 232 I HN 0.203 nan 8.210 nan 0.000 0.441 233 I N 6.943 127.488 120.570 -0.040 0.000 2.355 233 I HA 0.353 4.523 4.170 -0.001 0.000 0.288 233 I C -0.302 175.818 176.117 0.005 0.000 0.999 233 I CA -0.489 60.794 61.300 -0.029 0.000 1.163 233 I CB 1.122 39.112 38.000 -0.016 0.000 1.316 233 I HN 0.320 nan 8.210 nan 0.000 0.454 234 L N 5.641 126.865 121.223 0.001 0.000 2.375 234 L HA 0.451 4.790 4.340 -0.001 0.000 0.271 234 L C -0.264 176.723 176.870 0.195 0.000 1.107 234 L CA -0.419 54.475 54.840 0.090 0.000 0.806 234 L CB 1.559 43.568 42.059 -0.083 0.000 1.146 234 L HN 0.630 nan 8.230 nan 0.000 0.447 235 C N 2.638 122.129 119.300 0.319 0.000 2.432 235 C HA 0.378 4.837 4.460 -0.001 0.000 0.334 235 C C -0.172 174.878 174.990 0.099 0.000 1.155 235 C CA -0.678 58.442 59.018 0.170 0.000 1.335 235 C CB 0.980 28.771 27.740 0.086 0.000 1.964 235 C HN 0.853 nan 8.230 nan 0.000 0.444 236 E N 3.748 124.000 120.200 0.088 0.000 2.259 236 E HA 0.491 4.840 4.350 -0.001 0.000 0.281 236 E C 0.461 177.057 176.600 -0.008 0.000 1.037 236 E CA 0.141 56.544 56.400 0.005 0.000 0.854 236 E CB 0.520 30.252 29.700 0.053 0.000 1.051 236 E HN 0.682 nan 8.360 nan 0.000 0.409 237 R N 3.080 123.549 120.500 -0.051 0.000 2.592 237 R HA 0.487 4.826 4.340 -0.001 0.000 0.439 237 R C 0.079 176.380 176.300 0.003 0.000 0.995 237 R CA -0.249 55.844 56.100 -0.010 0.000 1.141 237 R CB 0.002 30.282 30.300 -0.032 0.000 1.495 237 R HN 0.656 nan 8.270 nan 0.000 0.579 238 G N 1.006 109.799 108.800 -0.011 0.000 2.719 238 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.686 238 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.686 238 G C -0.457 174.451 174.900 0.013 0.000 1.201 238 G CA -0.446 44.653 45.100 -0.002 0.000 0.768 238 G HN 0.563 nan 8.290 nan 0.000 0.629 239 I N -1.784 118.794 120.570 0.013 0.000 2.957 239 I HA 0.880 5.050 4.170 -0.001 0.000 0.310 239 I C 0.222 176.367 176.117 0.046 0.000 1.063 239 I CA -1.652 59.683 61.300 0.057 0.000 1.033 239 I CB 2.174 40.189 38.000 0.024 0.000 1.230 239 I HN 0.788 nan 8.210 nan 0.000 0.447 240 R N 2.307 122.881 120.500 0.122 0.000 2.298 240 R HA 0.525 4.864 4.340 -0.001 0.000 0.310 240 R C -0.362 175.951 176.300 0.021 0.000 1.068 240 R CA 0.264 56.399 56.100 0.059 0.000 0.957 240 R CB 0.808 31.209 30.300 0.169 0.000 1.003 240 R HN 1.003 nan 8.270 nan 0.000 0.454 241 T N 0.614 115.135 114.554 -0.054 0.000 2.626 241 T HA 0.284 4.634 4.350 -0.001 0.000 0.279 241 T C 0.823 175.477 174.700 -0.078 0.000 0.983 241 T CA -0.642 61.399 62.100 -0.099 0.000 1.059 241 T CB 0.328 69.010 68.868 -0.310 0.000 1.396 241 T HN 0.494 nan 8.240 nan 0.000 0.519 242 F N -0.112 119.844 119.950 0.009 0.000 2.367 242 F HA 0.392 4.918 4.527 -0.001 0.000 0.298 242 F C 0.832 176.631 175.800 -0.001 0.000 1.094 242 F CA -0.213 57.789 58.000 0.004 0.000 1.409 242 F CB -0.809 38.195 39.000 0.006 0.000 1.064 242 F HN 0.551 nan 8.300 nan 0.000 0.528 243 E N 1.664 121.535 120.200 -0.548 0.000 2.413 243 E HA 0.078 4.427 4.350 -0.001 0.000 0.263 243 E C 0.360 176.887 176.600 -0.121 0.000 1.015 243 E CA 0.164 56.394 56.400 -0.283 0.000 0.916 243 E CB 0.524 29.982 29.700 -0.403 0.000 0.947 243 E HN 0.113 nan 8.360 nan 0.000 0.440 244 K N 2.908 123.279 120.400 -0.048 0.000 2.477 244 K HA 0.270 4.590 4.320 -0.001 0.000 0.208 244 K C 0.769 177.348 176.600 -0.036 0.000 1.117 244 K CA 0.576 56.842 56.287 -0.036 0.000 1.039 244 K CB 0.828 33.323 32.500 -0.007 0.000 0.937 244 K HN 0.430 nan 8.250 nan 0.000 0.570 245 A N 1.520 124.318 122.820 -0.037 0.000 2.168 245 A HA -0.025 4.295 4.320 -0.001 0.000 0.215 245 A C 0.924 178.484 177.584 -0.040 0.000 1.152 245 A CA 1.079 53.098 52.037 -0.030 0.000 0.716 245 A CB -0.367 18.619 19.000 -0.023 0.000 0.794 245 A HN 0.287 nan 8.150 nan 0.000 0.465 246 T N -6.310 108.211 114.554 -0.055 0.000 2.906 246 T HA 0.618 4.968 4.350 -0.001 0.000 0.295 246 T C 0.934 175.593 174.700 -0.067 0.000 1.061 246 T CA 0.029 62.095 62.100 -0.056 0.000 1.000 246 T CB 1.667 70.501 68.868 -0.058 0.000 1.103 246 T HN 0.348 nan 8.240 nan 0.000 0.486 247 R N 2.063 122.524 120.500 -0.064 0.000 2.080 247 R HA 0.088 4.428 4.340 -0.001 0.000 0.236 247 R C 0.814 177.052 176.300 -0.104 0.000 1.137 247 R CA 1.853 57.904 56.100 -0.082 0.000 0.943 247 R CB -1.666 28.594 30.300 -0.068 0.000 0.846 247 R HN 0.858 nan 8.270 nan 0.000 0.431 248 N N -2.542 116.110 118.700 -0.079 0.000 2.509 248 N HA 0.422 5.161 4.740 -0.001 0.000 0.280 248 N C -1.506 173.966 175.510 -0.064 0.000 1.306 248 N CA -0.422 52.582 53.050 -0.077 0.000 0.782 248 N CB 2.277 40.733 38.487 -0.051 0.000 1.493 248 N HN 0.144 nan 8.380 nan 0.000 0.498 249 T N 1.405 115.920 114.554 -0.066 0.000 2.770 249 T HA 0.257 4.606 4.350 -0.001 0.000 0.297 249 T C -0.433 174.246 174.700 -0.036 0.000 0.997 249 T CA -0.462 61.597 62.100 -0.068 0.000 0.949 249 T CB 0.159 68.961 68.868 -0.110 0.000 0.941 249 T HN 0.248 nan 8.240 nan 0.000 0.457 250 L N 4.043 125.254 121.223 -0.021 0.000 2.628 250 L HA 0.116 4.456 4.340 -0.001 0.000 0.274 250 L C 0.333 177.200 176.870 -0.004 0.000 1.209 250 L CA 0.214 55.052 54.840 -0.003 0.000 0.930 250 L CB 0.064 42.129 42.059 0.009 0.000 1.183 250 L HN 0.491 nan 8.230 nan 0.000 0.492 251 D N 4.644 125.045 120.400 0.001 0.000 2.564 251 D HA 0.033 4.672 4.640 -0.001 0.000 0.226 251 D C 1.129 177.442 176.300 0.021 0.000 1.149 251 D CA -0.237 53.768 54.000 0.008 0.000 0.994 251 D CB 0.109 40.913 40.800 0.006 0.000 1.029 251 D HN 0.560 nan 8.370 nan 0.000 0.517 252 I N 2.124 122.706 120.570 0.021 0.000 2.454 252 I HA -0.192 3.977 4.170 -0.001 0.000 0.254 252 I C 2.061 178.197 176.117 0.031 0.000 1.156 252 I CA 1.259 62.575 61.300 0.028 0.000 1.433 252 I CB -0.236 37.778 38.000 0.023 0.000 1.082 252 I HN 0.372 nan 8.210 nan 0.000 0.432 253 S N 0.193 115.910 115.700 0.029 0.000 2.515 253 S HA 0.043 4.513 4.470 -0.001 0.000 0.231 253 S C 2.139 176.764 174.600 0.041 0.000 0.987 253 S CA 0.526 58.745 58.200 0.032 0.000 0.936 253 S CB -0.703 62.515 63.200 0.030 0.000 0.766 253 S HN 0.418 nan 8.310 nan 0.000 0.528 254 A N 1.393 124.242 122.820 0.048 0.000 2.015 254 A HA 0.139 4.458 4.320 -0.001 0.000 0.219 254 A C 2.236 179.864 177.584 0.073 0.000 1.163 254 A CA 1.280 53.357 52.037 0.067 0.000 0.646 254 A CB -0.818 18.230 19.000 0.079 0.000 0.806 254 A HN 0.445 nan 8.150 nan 0.000 0.448 255 V N 1.104 121.054 119.914 0.060 0.000 2.244 255 V HA -0.127 3.992 4.120 -0.001 0.000 0.244 255 V C -0.059 176.056 176.094 0.035 0.000 1.042 255 V CA 2.310 64.641 62.300 0.051 0.000 1.006 255 V CB -1.455 30.392 31.823 0.039 0.000 0.641 255 V HN 0.435 nan 8.190 nan 0.000 0.446 256 P HA -0.120 nan 4.420 nan 0.000 0.217 256 P C 1.872 179.195 177.300 0.038 0.000 1.150 256 P CA 1.552 64.666 63.100 0.024 0.000 0.832 256 P CB -0.015 31.698 31.700 0.021 0.000 0.787 257 I N -0.508 120.089 120.570 0.045 0.000 2.208 257 I HA -0.224 3.946 4.170 -0.001 0.000 0.245 257 I C 2.550 178.701 176.117 0.055 0.000 1.097 257 I CA 1.504 62.835 61.300 0.052 0.000 1.363 257 I CB -0.460 37.574 38.000 0.056 0.000 1.051 257 I HN -0.158 nan 8.210 nan 0.000 0.413 258 I N -0.065 120.536 120.570 0.052 0.000 2.500 258 I HA -0.198 3.971 4.170 -0.001 0.000 0.252 258 I C 2.620 178.767 176.117 0.049 0.000 1.142 258 I CA 0.832 62.153 61.300 0.035 0.000 1.451 258 I CB -0.313 37.705 38.000 0.030 0.000 1.093 258 I HN 0.116 nan 8.210 nan 0.000 0.430 259 R N 0.954 121.494 120.500 0.066 0.000 2.120 259 R HA -0.168 4.171 4.340 -0.001 0.000 0.234 259 R C 2.040 178.398 176.300 0.097 0.000 1.123 259 R CA 1.421 57.578 56.100 0.095 0.000 0.975 259 R CB 0.024 30.359 30.300 0.057 0.000 0.866 259 R HN 0.347 nan 8.270 nan 0.000 0.446 260 K N -0.942 119.505 120.400 0.079 0.000 2.202 260 K HA -0.052 4.267 4.320 -0.001 0.000 0.201 260 K C 1.811 178.470 176.600 0.098 0.000 1.051 260 K CA 0.662 56.999 56.287 0.083 0.000 0.977 260 K CB 0.181 32.721 32.500 0.066 0.000 0.792 260 K HN -0.067 nan 8.250 nan 0.000 0.469 261 E N 1.137 121.393 120.200 0.094 0.000 2.112 261 E HA -0.005 4.344 4.350 -0.001 0.000 0.190 261 E C 0.222 176.905 176.600 0.137 0.000 0.979 261 E CA 0.626 57.100 56.400 0.123 0.000 0.814 261 E CB 0.312 30.083 29.700 0.119 0.000 0.762 261 E HN 0.057 nan 8.360 nan 0.000 0.460 262 S N -1.793 113.950 115.700 0.071 0.000 2.600 262 S HA 0.312 4.781 4.470 -0.001 0.000 0.300 262 S C 0.170 174.795 174.600 0.041 0.000 1.087 262 S CA -0.351 57.851 58.200 0.004 0.000 0.965 262 S CB 0.636 63.740 63.200 -0.160 0.000 1.089 262 S HN 0.449 nan 8.310 nan 0.000 0.496 263 H N 2.139 121.253 119.070 0.075 0.000 2.553 263 H HA 0.480 5.036 4.556 -0.001 0.000 0.265 263 H C 0.147 175.481 175.328 0.011 0.000 0.964 263 H CA -0.295 55.801 56.048 0.081 0.000 1.156 263 H CB -0.324 29.530 29.762 0.154 0.000 1.411 263 H HN 0.271 nan 8.280 nan 0.000 0.558 264 L N 3.135 124.161 121.223 -0.327 0.000 2.439 264 L HA 0.239 4.578 4.340 -0.001 0.000 0.269 264 L C -1.884 174.920 176.870 -0.109 0.000 1.179 264 L CA -2.270 52.431 54.840 -0.233 0.000 0.828 264 L CB 0.482 42.353 42.059 -0.313 0.000 1.106 264 L HN 0.152 nan 8.230 nan 0.000 0.467 265 P HA 0.085 nan 4.420 nan 0.000 0.268 265 P C -0.843 176.502 177.300 0.076 0.000 1.205 265 P CA -0.005 62.976 63.100 -0.197 0.000 0.771 265 P CB 1.213 32.768 31.700 -0.241 0.000 0.858 266 I N 3.269 124.075 120.570 0.395 0.000 2.468 266 I HA 0.294 4.463 4.170 -0.001 0.000 0.285 266 I C -0.952 175.284 176.117 0.197 0.000 1.039 266 I CA -0.911 60.529 61.300 0.234 0.000 1.074 266 I CB 0.967 39.075 38.000 0.182 0.000 1.228 266 I HN 0.177 nan 8.210 nan 0.000 0.436 267 L N 6.501 127.801 121.223 0.127 0.000 2.492 267 L HA 0.757 5.097 4.340 -0.001 0.000 0.263 267 L C -0.773 176.144 176.870 0.079 0.000 1.062 267 L CA -1.298 53.586 54.840 0.073 0.000 0.817 267 L CB 1.585 43.661 42.059 0.029 0.000 1.441 267 L HN 0.264 nan 8.230 nan 0.000 0.493 268 V N -0.219 119.732 119.914 0.062 0.000 2.686 268 V HA 0.224 4.343 4.120 -0.001 0.000 0.306 268 V C -1.206 174.932 176.094 0.073 0.000 1.065 268 V CA -0.528 61.817 62.300 0.074 0.000 0.894 268 V CB 2.071 33.950 31.823 0.093 0.000 1.004 268 V HN 0.657 nan 8.190 nan 0.000 0.424 269 D N 7.202 127.646 120.400 0.073 0.000 2.456 269 D HA 0.324 4.963 4.640 -0.001 0.000 0.219 269 D C -1.537 174.829 176.300 0.110 0.000 1.126 269 D CA -1.965 52.095 54.000 0.100 0.000 0.890 269 D CB 2.054 42.913 40.800 0.099 0.000 1.025 269 D HN 0.252 nan 8.370 nan 0.000 0.511 270 P HA -0.011 nan 4.420 nan 0.000 0.231 270 P C 0.925 178.275 177.300 0.084 0.000 1.168 270 P CA 0.290 63.446 63.100 0.094 0.000 0.779 270 P CB 0.624 32.386 31.700 0.103 0.000 0.844 271 S N -0.475 115.286 115.700 0.101 0.000 2.371 271 S HA -0.062 4.407 4.470 -0.001 0.000 0.221 271 S C 1.822 176.411 174.600 -0.019 0.000 1.036 271 S CA 0.872 59.096 58.200 0.041 0.000 0.965 271 S CB -1.016 62.205 63.200 0.035 0.000 0.845 271 S HN 0.288 nan 8.310 nan 0.000 0.475 272 H N 1.938 121.023 119.070 0.025 0.000 2.333 272 H HA -0.001 4.555 4.556 -0.001 0.000 0.302 272 H C 2.678 178.001 175.328 -0.008 0.000 1.075 272 H CA 1.694 57.747 56.048 0.007 0.000 1.348 272 H CB -0.280 29.488 29.762 0.010 0.000 1.393 272 H HN 0.434 nan 8.280 nan 0.000 0.509 273 S N -0.471 115.302 115.700 0.121 0.000 2.351 273 S HA -0.163 4.306 4.470 -0.001 0.000 0.220 273 S C 2.543 177.153 174.600 0.016 0.000 1.035 273 S CA 1.159 59.390 58.200 0.052 0.000 1.031 273 S CB -1.128 62.097 63.200 0.042 0.000 0.928 273 S HN 0.498 nan 8.310 nan 0.000 0.433 274 G N 0.747 109.556 108.800 0.016 0.000 2.443 274 G HA2 0.295 4.255 3.960 -0.001 0.000 0.219 274 G HA3 0.295 4.255 3.960 -0.001 0.000 0.219 274 G C 1.327 176.217 174.900 -0.017 0.000 1.131 274 G CA 0.481 45.579 45.100 -0.002 0.000 0.775 274 G HN 1.551 nan 8.290 nan 0.000 0.547 275 G N -0.779 108.007 108.800 -0.023 0.000 2.175 275 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.265 275 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.265 275 G C 0.461 175.335 174.900 -0.044 0.000 0.979 275 G CA 0.693 45.765 45.100 -0.046 0.000 0.663 275 G HN 0.713 nan 8.290 nan 0.000 0.533 276 R N -1.068 119.414 120.500 -0.029 0.000 2.621 276 R HA 0.545 4.885 4.340 -0.001 0.000 0.292 276 R C 1.260 177.553 176.300 -0.010 0.000 0.969 276 R CA -0.746 55.340 56.100 -0.022 0.000 0.887 276 R CB 1.129 31.419 30.300 -0.017 0.000 1.180 276 R HN 0.123 nan 8.270 nan 0.000 0.450 277 R N 1.264 121.758 120.500 -0.011 0.000 2.103 277 R HA -0.170 4.170 4.340 -0.001 0.000 0.242 277 R C 0.837 177.146 176.300 0.016 0.000 1.142 277 R CA 2.364 58.468 56.100 0.005 0.000 0.960 277 R CB 0.060 30.359 30.300 -0.001 0.000 0.858 277 R HN 0.657 nan 8.270 nan 0.000 0.439 278 D N -0.434 119.971 120.400 0.008 0.000 2.324 278 D HA -0.072 4.567 4.640 -0.001 0.000 0.235 278 D C 1.333 177.640 176.300 0.011 0.000 1.095 278 D CA 0.392 54.398 54.000 0.011 0.000 0.871 278 D CB 0.062 40.865 40.800 0.004 0.000 0.906 278 D HN 0.366 nan 8.370 nan 0.000 0.522 279 L N -0.427 120.804 121.223 0.012 0.000 2.672 279 L HA 0.113 4.453 4.340 -0.001 0.000 0.236 279 L C 2.148 179.033 176.870 0.026 0.000 1.092 279 L CA -0.059 54.789 54.840 0.014 0.000 0.887 279 L CB 0.410 42.473 42.059 0.007 0.000 1.168 279 L HN -0.132 nan 8.230 nan 0.000 0.502 280 V N 0.738 120.674 119.914 0.035 0.000 2.332 280 V HA -0.317 3.803 4.120 -0.001 0.000 0.248 280 V C 2.279 178.407 176.094 0.056 0.000 1.055 280 V CA 2.015 64.348 62.300 0.055 0.000 1.038 280 V CB -0.262 31.605 31.823 0.074 0.000 0.651 280 V HN 0.340 nan 8.190 nan 0.000 0.450 281 I N -0.360 120.236 120.570 0.042 0.000 2.277 281 I HA -0.079 4.090 4.170 -0.001 0.000 0.243 281 I C -0.167 175.961 176.117 0.018 0.000 1.094 281 I CA 1.222 62.538 61.300 0.028 0.000 1.393 281 I CB -1.450 36.560 38.000 0.017 0.000 1.078 281 I HN 0.357 nan 8.210 nan 0.000 0.417 282 P HA -0.144 nan 4.420 nan 0.000 0.216 282 P C 1.945 179.254 177.300 0.015 0.000 1.150 282 P CA 1.439 64.544 63.100 0.009 0.000 0.837 282 P CB 0.021 31.726 31.700 0.007 0.000 0.786 283 L N -1.420 119.819 121.223 0.027 0.000 2.217 283 L HA -0.090 4.250 4.340 -0.001 0.000 0.211 283 L C 2.214 179.118 176.870 0.057 0.000 1.107 283 L CA 1.201 56.063 54.840 0.038 0.000 0.783 283 L CB -0.690 41.395 42.059 0.042 0.000 0.919 283 L HN -0.006 nan 8.230 nan 0.000 0.442 284 S N -0.517 115.221 115.700 0.064 0.000 2.387 284 S HA -0.059 4.410 4.470 -0.001 0.000 0.226 284 S C 2.011 176.640 174.600 0.047 0.000 1.026 284 S CA 0.724 58.983 58.200 0.098 0.000 0.972 284 S CB -0.049 63.213 63.200 0.104 0.000 0.814 284 S HN 0.370 nan 8.310 nan 0.000 0.477 285 R N 1.418 121.918 120.500 0.001 0.000 2.081 285 R HA 0.005 4.344 4.340 -0.001 0.000 0.235 285 R C 2.591 178.870 176.300 -0.034 0.000 1.131 285 R CA 1.288 57.362 56.100 -0.044 0.000 0.960 285 R CB -0.555 29.723 30.300 -0.038 0.000 0.856 285 R HN 0.392 nan 8.270 nan 0.000 0.436 286 A N 1.420 124.238 122.820 -0.003 0.000 1.940 286 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 286 A C 2.382 179.977 177.584 0.019 0.000 1.176 286 A CA 1.746 53.785 52.037 0.004 0.000 0.631 286 A CB -0.560 18.449 19.000 0.014 0.000 0.814 286 A HN 0.409 nan 8.150 nan 0.000 0.446 287 A N -0.277 122.575 122.820 0.054 0.000 1.873 287 A HA -0.074 4.245 4.320 -0.001 0.000 0.215 287 A C 2.202 179.859 177.584 0.121 0.000 1.186 287 A CA 1.496 53.600 52.037 0.112 0.000 0.616 287 A CB -0.562 18.552 19.000 0.189 0.000 0.823 287 A HN 0.630 nan 8.150 nan 0.000 0.442 288 I N -0.845 119.743 120.570 0.030 0.000 2.439 288 I HA -0.136 4.033 4.170 -0.001 0.000 0.251 288 I C 2.553 178.601 176.117 -0.116 0.000 1.139 288 I CA 1.154 62.353 61.300 -0.169 0.000 1.438 288 I CB -0.105 37.408 38.000 -0.812 0.000 1.085 288 I HN 0.321 nan 8.210 nan 0.000 0.427 289 A N -0.107 122.660 122.820 -0.087 0.000 1.873 289 A HA -0.182 4.138 4.320 -0.001 0.000 0.215 289 A C 2.371 179.936 177.584 -0.033 0.000 1.186 289 A CA 1.754 53.754 52.037 -0.063 0.000 0.616 289 A CB -1.130 17.840 19.000 -0.050 0.000 0.823 289 A HN 0.344 nan 8.150 nan 0.000 0.442 290 V N -0.667 119.239 119.914 -0.013 0.000 2.970 290 V HA 0.240 4.360 4.120 -0.001 0.000 0.260 290 V C 1.386 177.474 176.094 -0.011 0.000 1.100 290 V CA 1.886 64.184 62.300 -0.003 0.000 1.122 290 V CB -0.248 31.581 31.823 0.011 0.000 0.721 290 V HN 1.377 nan 8.190 nan 0.000 0.483 291 G N -0.785 108.007 108.800 -0.014 0.000 2.155 291 G HA2 0.006 3.965 3.960 -0.001 0.000 0.135 291 G HA3 0.006 3.965 3.960 -0.001 0.000 0.135 291 G C 0.107 174.951 174.900 -0.093 0.000 1.023 291 G CA 0.043 45.117 45.100 -0.044 0.000 0.688 291 G HN 1.219 nan 8.290 nan 0.000 0.499 292 A N -0.062 122.769 122.820 0.018 0.000 2.425 292 A HA 0.579 4.899 4.320 -0.001 0.000 0.242 292 A C 1.084 178.694 177.584 0.044 0.000 1.077 292 A CA 0.177 52.228 52.037 0.023 0.000 0.781 292 A CB 0.145 19.239 19.000 0.156 0.000 1.020 292 A HN 0.463 nan 8.150 nan 0.000 0.494 293 H N 0.727 119.868 119.070 0.119 0.000 2.547 293 H HA 0.270 4.826 4.556 -0.001 0.000 0.266 293 H C 1.085 176.326 175.328 -0.145 0.000 0.988 293 H CA 1.101 57.194 56.048 0.075 0.000 1.147 293 H CB 0.036 29.829 29.762 0.050 0.000 1.365 293 H HN 0.967 nan 8.280 nan 0.000 0.589 294 G N 0.461 109.070 108.800 -0.317 0.000 2.359 294 G HA2 0.264 4.223 3.960 -0.001 0.000 0.293 294 G HA3 0.264 4.223 3.960 -0.001 0.000 0.293 294 G C -1.453 173.107 174.900 -0.567 0.000 1.300 294 G CA -0.450 44.032 45.100 -1.030 0.000 0.888 294 G HN 0.187 nan 8.290 nan 0.000 0.541 295 I N -2.117 118.170 120.570 -0.473 0.000 2.769 295 I HA 0.845 5.015 4.170 -0.001 0.000 0.298 295 I C -1.049 175.060 176.117 -0.013 0.000 1.128 295 I CA -1.362 59.881 61.300 -0.095 0.000 1.031 295 I CB 2.525 40.571 38.000 0.077 0.000 1.235 295 I HN 0.677 nan 8.210 nan 0.000 0.423 296 I N 5.853 126.456 120.570 0.054 0.000 2.354 296 I HA 0.548 4.718 4.170 -0.001 0.000 0.286 296 I C -1.244 174.958 176.117 0.141 0.000 1.007 296 I CA -0.667 60.687 61.300 0.090 0.000 1.167 296 I CB 1.284 39.329 38.000 0.076 0.000 1.320 296 I HN 0.456 nan 8.210 nan 0.000 0.458 297 V N 6.721 126.742 119.914 0.178 0.000 2.495 297 V HA 0.367 4.487 4.120 -0.001 0.000 0.298 297 V C -0.173 176.029 176.094 0.180 0.000 1.031 297 V CA -0.785 61.646 62.300 0.217 0.000 0.871 297 V CB 1.716 33.752 31.823 0.355 0.000 0.988 297 V HN 0.641 nan 8.190 nan 0.000 0.432 298 E N 2.926 123.216 120.200 0.149 0.000 2.223 298 E HA 0.475 4.824 4.350 -0.001 0.000 0.282 298 E C -1.034 175.637 176.600 0.119 0.000 1.046 298 E CA -0.186 56.281 56.400 0.112 0.000 0.857 298 E CB 1.688 31.427 29.700 0.065 0.000 1.055 298 E HN 0.489 nan 8.360 nan 0.000 0.409 299 V N 3.564 123.533 119.914 0.091 0.000 2.769 299 V HA 0.408 4.527 4.120 -0.001 0.000 0.312 299 V C -0.327 175.857 176.094 0.150 0.000 1.061 299 V CA -0.852 61.509 62.300 0.101 0.000 0.931 299 V CB 1.969 33.760 31.823 -0.052 0.000 1.010 299 V HN 0.674 nan 8.190 nan 0.000 0.433 300 H N 4.603 123.681 119.070 0.014 0.000 3.086 300 H HA 0.305 4.861 4.556 -0.001 0.000 0.353 300 H C -2.495 172.647 175.328 -0.311 0.000 1.134 300 H CA -1.192 54.808 56.048 -0.079 0.000 1.248 300 H CB 3.404 33.123 29.762 -0.071 0.000 1.878 300 H HN 0.361 nan 8.280 nan 0.000 0.527 301 P HA -0.092 nan 4.420 nan 0.000 0.216 301 P C -0.338 176.728 177.300 -0.390 0.000 1.150 301 P CA 1.224 63.738 63.100 -0.976 0.000 0.837 301 P CB 0.733 31.943 31.700 -0.817 0.000 0.786 302 E N -1.014 119.240 120.200 0.090 0.000 3.108 302 E HA 0.191 4.541 4.350 -0.001 0.000 0.228 302 E C -2.161 174.400 176.600 -0.065 0.000 1.176 302 E CA -1.907 54.503 56.400 0.017 0.000 0.881 302 E CB 1.243 30.936 29.700 -0.013 0.000 1.354 302 E HN 0.083 nan 8.360 nan 0.000 0.400 303 P HA -0.235 nan 4.420 nan 0.000 0.217 303 P C 0.818 177.965 177.300 -0.256 0.000 1.151 303 P CA 1.313 64.268 63.100 -0.242 0.000 0.849 303 P CB 0.303 31.939 31.700 -0.107 0.000 0.787 304 E N -0.639 119.463 120.200 -0.164 0.000 2.338 304 E HA -0.133 4.216 4.350 -0.001 0.000 0.197 304 E C 1.405 177.917 176.600 -0.147 0.000 1.007 304 E CA 0.830 57.151 56.400 -0.132 0.000 0.849 304 E CB -0.195 29.451 29.700 -0.090 0.000 0.774 304 E HN 0.396 nan 8.360 nan 0.000 0.506 305 K N 0.097 120.388 120.400 -0.180 0.000 2.358 305 K HA 0.221 4.541 4.320 -0.001 0.000 0.200 305 K C 0.495 176.970 176.600 -0.208 0.000 1.030 305 K CA -0.215 55.983 56.287 -0.148 0.000 1.097 305 K CB 0.954 33.407 32.500 -0.079 0.000 0.862 305 K HN -0.046 nan 8.250 nan 0.000 0.534 306 A N 1.036 123.595 122.820 -0.435 0.000 2.521 306 A HA 0.031 4.351 4.320 -0.001 0.000 0.237 306 A C 1.053 178.513 177.584 -0.208 0.000 1.087 306 A CA 0.287 52.030 52.037 -0.489 0.000 0.777 306 A CB 0.145 18.694 19.000 -0.753 0.000 1.035 306 A HN 0.241 nan 8.150 nan 0.000 0.510 307 L N -0.107 121.040 121.223 -0.126 0.000 2.408 307 L HA 0.140 4.480 4.340 -0.001 0.000 0.215 307 L C 0.492 177.355 176.870 -0.012 0.000 1.081 307 L CA 0.488 55.259 54.840 -0.115 0.000 0.840 307 L CB -0.064 41.829 42.059 -0.277 0.000 1.002 307 L HN 0.546 nan 8.230 nan 0.000 0.468 308 S N -0.684 115.032 115.700 0.026 0.000 2.541 308 S HA 0.266 4.735 4.470 -0.001 0.000 0.280 308 S C -0.667 173.934 174.600 0.002 0.000 1.112 308 S CA -0.724 57.512 58.200 0.059 0.000 0.925 308 S CB 1.955 65.246 63.200 0.150 0.000 1.067 308 S HN 0.149 nan 8.310 nan 0.000 0.479 309 D N 1.411 121.801 120.400 -0.017 0.000 2.702 309 D HA -0.150 4.489 4.640 -0.001 0.000 0.233 309 D C 1.236 177.482 176.300 -0.089 0.000 1.164 309 D CA 1.167 55.129 54.000 -0.064 0.000 0.638 309 D CB -1.002 39.743 40.800 -0.092 0.000 1.041 309 D HN 0.803 nan 8.370 nan 0.000 0.422 310 G N 0.231 108.968 108.800 -0.105 0.000 2.443 310 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.219 310 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.219 310 G C 1.444 176.278 174.900 -0.109 0.000 1.131 310 G CA 1.039 46.051 45.100 -0.146 0.000 0.775 310 G HN 0.441 nan 8.290 nan 0.000 0.547 311 K N 0.651 120.998 120.400 -0.089 0.000 2.113 311 K HA -0.165 4.154 4.320 -0.001 0.000 0.208 311 K C 2.227 178.788 176.600 -0.066 0.000 1.047 311 K CA 1.732 57.976 56.287 -0.073 0.000 0.928 311 K CB -0.047 32.414 32.500 -0.066 0.000 0.716 311 K HN 0.574 nan 8.250 nan 0.000 0.446 312 Q N -0.469 119.285 119.800 -0.078 0.000 2.159 312 Q HA 0.186 4.525 4.340 -0.001 0.000 0.217 312 Q C -0.669 175.310 176.000 -0.035 0.000 0.818 312 Q CA -0.274 55.491 55.803 -0.063 0.000 1.008 312 Q CB 0.982 29.659 28.738 -0.102 0.000 1.148 312 Q HN -0.070 nan 8.270 nan 0.000 0.491 313 S N 1.741 117.421 115.700 -0.033 0.000 2.545 313 S HA 0.387 4.857 4.470 -0.001 0.000 0.275 313 S C 0.118 174.745 174.600 0.045 0.000 1.299 313 S CA -0.507 57.702 58.200 0.015 0.000 1.048 313 S CB 0.712 63.915 63.200 0.006 0.000 0.938 313 S HN 0.315 nan 8.310 nan 0.000 0.496 314 L N 3.128 124.415 121.223 0.107 0.000 2.418 314 L HA 0.353 4.692 4.340 -0.001 0.000 0.265 314 L C 0.511 177.463 176.870 0.136 0.000 1.143 314 L CA -0.889 54.035 54.840 0.140 0.000 0.809 314 L CB 0.577 42.779 42.059 0.238 0.000 1.124 314 L HN 0.641 nan 8.230 nan 0.000 0.456 315 D N -0.058 120.403 120.400 0.101 0.000 2.478 315 D HA 0.093 4.733 4.640 -0.001 0.000 0.269 315 D C 0.875 177.287 176.300 0.186 0.000 1.232 315 D CA -0.413 53.605 54.000 0.030 0.000 1.059 315 D CB 0.422 41.186 40.800 -0.060 0.000 1.104 315 D HN 0.181 nan 8.370 nan 0.000 0.566 316 F N -0.250 119.585 119.950 -0.191 0.000 2.171 316 F HA -0.027 4.499 4.527 -0.001 0.000 0.300 316 F C 2.853 178.678 175.800 0.042 0.000 1.090 316 F CA 1.596 59.338 58.000 -0.431 0.000 1.293 316 F CB -1.608 36.772 39.000 -1.033 0.000 1.013 316 F HN 0.671 nan 8.300 nan 0.000 0.486 317 E N 0.721 121.052 120.200 0.218 0.000 2.047 317 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 317 E C 2.295 179.019 176.600 0.206 0.000 0.987 317 E CA 1.381 57.899 56.400 0.196 0.000 0.799 317 E CB -1.036 28.729 29.700 0.108 0.000 0.752 317 E HN 0.417 nan 8.360 nan 0.000 0.449 318 L N -1.325 120.011 121.223 0.189 0.000 2.017 318 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 318 L C 2.655 179.657 176.870 0.220 0.000 1.073 318 L CA 1.742 56.682 54.840 0.167 0.000 0.745 318 L CB -0.329 41.815 42.059 0.142 0.000 0.894 318 L HN 0.460 nan 8.230 nan 0.000 0.432 319 F N 0.731 120.802 119.950 0.200 0.000 2.216 319 F HA -0.272 4.254 4.527 -0.001 0.000 0.300 319 F C 2.759 178.675 175.800 0.193 0.000 1.085 319 F CA 1.824 59.958 58.000 0.223 0.000 1.326 319 F CB -0.229 38.973 39.000 0.337 0.000 1.027 319 F HN -0.189 nan 8.300 nan 0.000 0.497 320 K N 0.551 121.149 120.400 0.331 0.000 2.002 320 K HA -0.234 4.086 4.320 -0.001 0.000 0.209 320 K C 2.142 178.742 176.600 -0.001 0.000 1.048 320 K CA 1.865 58.245 56.287 0.155 0.000 0.930 320 K CB -0.811 31.836 32.500 0.246 0.000 0.714 320 K HN 0.663 nan 8.250 nan 0.000 0.438 321 E N -0.225 119.996 120.200 0.034 0.000 2.160 321 E HA -0.200 4.150 4.350 -0.001 0.000 0.195 321 E C 2.051 178.615 176.600 -0.061 0.000 0.991 321 E CA 1.478 57.876 56.400 -0.003 0.000 0.810 321 E CB -0.205 29.509 29.700 0.024 0.000 0.742 321 E HN 0.324 nan 8.360 nan 0.000 0.466 322 L N 0.357 121.510 121.223 -0.117 0.000 1.976 322 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 322 L C 2.278 179.012 176.870 -0.226 0.000 1.071 322 L CA 1.555 56.286 54.840 -0.182 0.000 0.746 322 L CB -0.819 41.075 42.059 -0.275 0.000 0.890 322 L HN 0.028 nan 8.230 nan 0.000 0.432 323 V N 0.101 119.801 119.914 -0.357 0.000 2.282 323 V HA -0.377 3.743 4.120 -0.001 0.000 0.249 323 V C 2.638 178.654 176.094 -0.131 0.000 1.057 323 V CA 2.230 64.376 62.300 -0.256 0.000 1.032 323 V CB -0.911 30.748 31.823 -0.273 0.000 0.645 323 V HN 0.597 nan 8.190 nan 0.000 0.447 324 Q N -0.185 119.550 119.800 -0.108 0.000 2.045 324 Q HA -0.272 4.067 4.340 -0.001 0.000 0.206 324 Q C 2.286 178.246 176.000 -0.068 0.000 0.991 324 Q CA 2.110 57.873 55.803 -0.067 0.000 0.851 324 Q CB -0.318 28.393 28.738 -0.045 0.000 0.911 324 Q HN 0.691 nan 8.270 nan 0.000 0.418 325 E N -0.239 119.918 120.200 -0.073 0.000 2.204 325 E HA -0.153 4.196 4.350 -0.001 0.000 0.195 325 E C 1.955 178.496 176.600 -0.099 0.000 0.990 325 E CA 0.660 57.017 56.400 -0.072 0.000 0.821 325 E CB 0.045 29.708 29.700 -0.060 0.000 0.750 325 E HN 0.354 nan 8.360 nan 0.000 0.477 326 M N 0.603 120.137 119.600 -0.111 0.000 2.123 326 M HA -0.087 4.393 4.480 -0.001 0.000 0.263 326 M C 1.948 178.160 176.300 -0.146 0.000 1.069 326 M CA 1.442 56.648 55.300 -0.158 0.000 1.133 326 M CB -0.625 31.924 32.600 -0.084 0.000 1.356 326 M HN -0.052 nan 8.290 nan 0.000 0.415 327 K N -0.294 120.056 120.400 -0.082 0.000 2.148 327 K HA -0.139 4.181 4.320 -0.001 0.000 0.204 327 K C 2.314 178.877 176.600 -0.062 0.000 1.050 327 K CA 1.183 57.437 56.287 -0.055 0.000 0.942 327 K CB -0.094 32.387 32.500 -0.032 0.000 0.724 327 K HN 0.118 nan 8.250 nan 0.000 0.446 328 K N 1.421 121.780 120.400 -0.068 0.000 2.025 328 K HA -0.020 4.300 4.320 -0.001 0.000 0.207 328 K C 2.055 178.611 176.600 -0.073 0.000 1.049 328 K CA 0.791 57.042 56.287 -0.060 0.000 0.933 328 K CB -0.546 31.922 32.500 -0.053 0.000 0.714 328 K HN 0.205 nan 8.250 nan 0.000 0.438 329 L N 0.185 121.347 121.223 -0.102 0.000 2.093 329 L HA -0.020 4.320 4.340 -0.001 0.000 0.208 329 L C 2.828 179.622 176.870 -0.127 0.000 1.085 329 L CA 1.372 56.141 54.840 -0.118 0.000 0.755 329 L CB -0.647 41.318 42.059 -0.157 0.000 0.904 329 L HN 0.454 nan 8.230 nan 0.000 0.435 330 A N -0.023 122.710 122.820 -0.145 0.000 1.978 330 A HA -0.241 4.079 4.320 -0.001 0.000 0.220 330 A C 1.797 179.341 177.584 -0.068 0.000 1.170 330 A CA 2.037 54.002 52.037 -0.120 0.000 0.636 330 A CB -0.442 18.502 19.000 -0.094 0.000 0.810 330 A HN 0.394 nan 8.150 nan 0.000 0.448 331 D N -0.151 120.216 120.400 -0.056 0.000 2.224 331 D HA 0.072 4.711 4.640 -0.001 0.000 0.205 331 D C 1.901 178.178 176.300 -0.038 0.000 0.965 331 D CA 1.280 55.258 54.000 -0.038 0.000 0.852 331 D CB -0.255 40.527 40.800 -0.030 0.000 0.947 331 D HN 0.468 nan 8.370 nan 0.000 0.494 332 A N -0.128 122.664 122.820 -0.047 0.000 2.132 332 A HA 0.146 4.466 4.320 -0.001 0.000 0.213 332 A C 1.992 179.550 177.584 -0.043 0.000 1.154 332 A CA 0.182 52.195 52.037 -0.041 0.000 0.753 332 A CB -0.136 18.839 19.000 -0.042 0.000 0.826 332 A HN 0.162 nan 8.150 nan 0.000 0.469 333 L N -1.654 119.537 121.223 -0.053 0.000 2.590 333 L HA 0.266 4.606 4.340 -0.001 0.000 0.227 333 L C 1.446 178.291 176.870 -0.041 0.000 1.099 333 L CA 0.559 55.368 54.840 -0.051 0.000 0.872 333 L CB 0.121 42.137 42.059 -0.071 0.000 1.088 333 L HN 0.492 nan 8.230 nan 0.000 0.479 334 G N 1.713 110.489 108.800 -0.040 0.000 2.225 334 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.264 334 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.264 334 G C -0.024 174.851 174.900 -0.042 0.000 1.060 334 G CA 0.260 45.338 45.100 -0.036 0.000 0.833 334 G HN 0.241 nan 8.290 nan 0.000 0.498 335 V N -3.705 116.187 119.914 -0.035 0.000 2.815 335 V HA 0.879 4.999 4.120 -0.001 0.000 0.314 335 V C 0.176 176.274 176.094 0.007 0.000 1.064 335 V CA -1.930 60.357 62.300 -0.022 0.000 0.952 335 V CB 2.242 34.081 31.823 0.027 0.000 1.020 335 V HN 0.204 nan 8.190 nan 0.000 0.439 336 K N 2.620 123.028 120.400 0.013 0.000 2.253 336 K HA 0.491 4.811 4.320 -0.001 0.000 0.277 336 K C -0.947 175.808 176.600 0.259 0.000 1.053 336 K CA -0.345 56.009 56.287 0.112 0.000 0.892 336 K CB 1.408 33.975 32.500 0.111 0.000 1.102 336 K HN 0.729 nan 8.250 nan 0.000 0.469 337 V N 5.226 125.262 119.914 0.205 0.000 2.530 337 V HA 0.125 4.244 4.120 -0.001 0.000 0.282 337 V C 0.194 176.409 176.094 0.201 0.000 1.048 337 V CA -0.280 62.167 62.300 0.245 0.000 0.997 337 V CB 0.806 32.740 31.823 0.185 0.000 0.987 337 V HN 0.961 nan 8.190 nan 0.000 0.477 338 N N 0.000 118.811 118.700 0.185 0.000 1.763 338 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 338 N CA 0.000 53.113 53.050 0.105 0.000 0.885 338 N CB 0.000 38.519 38.487 0.053 0.000 1.341 338 N HN 0.000 nan 8.380 nan 0.000 0.667