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 1e5w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPKTISVRVT TMDAELEFAI QPNTTGKQLF DQVVKTIGLR EVWFFGLQYQ DATA SEQUENCE DTKGFSTWLK LNKKVTAQDV RKESPLLFKF RAKFYPEDVS EELIQDITQR DATA SEQUENCE LFFLQVKEGI LNDDIYCPPE TAVLLASYAV QSKYGDFNKE VHKSGYLAGD DATA SEQUENCE KLLPQRVLEQ HKLNKDQWEE RIQVWHEEHR GMLREDAVLE YLKIAQDLEM DATA SEQUENCE YGVNYFSIKN KKGSELWLGV DALGLNIYEQ NDRLTPKIGF PWSEIRNISF DATA SEQUENCE NDKKFVIKPI DKKAPDFVFY APRLRINKRI LALCMGNHEL YMRRRKPDTI DATA SEQUENCE EVQQMKAQAR EEKHQKQMER AMLENEKKKR EMAEKEKEKI EREKEE 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 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 P HA -0.169 nan 4.420 nan 0.000 0.266 2 P C -1.383 175.926 177.300 0.015 0.000 1.113 2 P CA 1.225 64.332 63.100 0.013 0.000 0.750 2 P CB -0.036 31.672 31.700 0.013 0.000 0.688 3 K N 0.999 121.408 120.400 0.015 0.000 2.511 3 K HA 0.199 4.516 4.320 -0.004 0.000 0.280 3 K C 0.288 176.900 176.600 0.020 0.000 1.008 3 K CA -0.147 56.150 56.287 0.016 0.000 1.050 3 K CB 0.130 32.639 32.500 0.015 0.000 0.889 3 K HN 0.529 nan 8.250 nan 0.000 0.484 4 T N 1.564 116.132 114.554 0.022 0.000 2.909 4 T HA 0.475 4.823 4.350 -0.004 0.000 0.286 4 T C 0.028 174.748 174.700 0.032 0.000 1.002 4 T CA -0.948 61.169 62.100 0.029 0.000 1.074 4 T CB 0.426 69.312 68.868 0.029 0.000 0.984 4 T HN 0.558 nan 8.240 nan 0.000 0.495 5 I N 2.357 122.953 120.570 0.043 0.000 2.465 5 I HA 0.329 4.497 4.170 -0.004 0.000 0.291 5 I C 0.458 176.615 176.117 0.066 0.000 1.014 5 I CA -0.937 60.392 61.300 0.050 0.000 1.093 5 I CB 2.114 40.148 38.000 0.055 0.000 1.267 5 I HN 0.630 nan 8.210 nan 0.000 0.431 6 S N 4.531 120.265 115.700 0.057 0.000 2.528 6 S HA 0.518 4.985 4.470 -0.004 0.000 0.277 6 S C -0.488 174.169 174.600 0.095 0.000 1.297 6 S CA -0.345 57.893 58.200 0.063 0.000 1.052 6 S CB 0.520 63.741 63.200 0.035 0.000 0.917 6 S HN 0.352 nan 8.310 nan 0.000 0.492 7 V N 6.180 126.175 119.914 0.135 0.000 2.577 7 V HA 0.490 4.608 4.120 -0.004 0.000 0.303 7 V C -0.097 176.121 176.094 0.207 0.000 1.042 7 V CA -0.823 61.605 62.300 0.213 0.000 0.872 7 V CB 1.815 33.826 31.823 0.314 0.000 0.998 7 V HN 0.830 nan 8.190 nan 0.000 0.423 8 R N 3.483 124.092 120.500 0.182 0.000 2.338 8 R HA 0.750 5.087 4.340 -0.004 0.000 0.317 8 R C -1.618 174.822 176.300 0.234 0.000 0.968 8 R CA -0.364 55.818 56.100 0.138 0.000 0.849 8 R CB 1.757 32.093 30.300 0.061 0.000 1.128 8 R HN 0.523 nan 8.270 nan 0.000 0.448 9 V N 4.416 124.478 119.914 0.246 0.000 2.326 9 V HA 0.241 4.358 4.120 -0.004 0.000 0.281 9 V C -0.387 175.821 176.094 0.190 0.000 1.015 9 V CA -0.572 61.905 62.300 0.295 0.000 0.823 9 V CB 1.792 33.843 31.823 0.380 0.000 1.009 9 V HN 0.815 nan 8.190 nan 0.000 0.436 10 T N 3.869 118.528 114.554 0.174 0.000 2.728 10 T HA 0.406 4.753 4.350 -0.004 0.000 0.296 10 T C 0.546 175.340 174.700 0.157 0.000 0.940 10 T CA -0.284 61.889 62.100 0.121 0.000 1.013 10 T CB 0.963 69.881 68.868 0.083 0.000 0.912 10 T HN 0.856 nan 8.240 nan 0.000 0.484 11 T N 1.355 115.988 114.554 0.131 0.000 2.849 11 T HA 0.348 4.695 4.350 -0.004 0.000 0.276 11 T C 1.694 176.460 174.700 0.111 0.000 0.971 11 T CA -0.990 61.215 62.100 0.176 0.000 0.949 11 T CB 0.567 69.506 68.868 0.119 0.000 1.093 11 T HN 0.162 nan 8.240 nan 0.000 0.545 12 M N 1.602 121.267 119.600 0.108 0.000 2.082 12 M HA -0.042 4.435 4.480 -0.004 0.000 0.258 12 M C 1.692 178.008 176.300 0.027 0.000 1.069 12 M CA 2.116 57.447 55.300 0.051 0.000 1.102 12 M CB -1.527 31.098 32.600 0.041 0.000 1.336 12 M HN 0.951 nan 8.290 nan 0.000 0.404 13 D N -1.746 118.673 120.400 0.031 0.000 2.423 13 D HA 0.309 4.947 4.640 -0.004 0.000 0.208 13 D C 0.707 177.011 176.300 0.007 0.000 1.068 13 D CA 0.346 54.354 54.000 0.014 0.000 0.860 13 D CB -0.131 40.679 40.800 0.016 0.000 0.992 13 D HN 0.189 nan 8.370 nan 0.000 0.504 14 A N -0.285 122.542 122.820 0.011 0.000 2.517 14 A HA 0.723 5.040 4.320 -0.004 0.000 0.280 14 A C -0.673 176.910 177.584 -0.001 0.000 1.353 14 A CA -0.451 51.583 52.037 -0.005 0.000 0.907 14 A CB 0.789 19.778 19.000 -0.019 0.000 1.495 14 A HN 0.045 nan 8.150 nan 0.000 0.506 15 E N -1.095 119.093 120.200 -0.020 0.000 2.334 15 E HA 0.530 4.878 4.350 -0.004 0.000 0.280 15 E C -2.115 174.445 176.600 -0.067 0.000 0.899 15 E CA -0.219 56.167 56.400 -0.024 0.000 0.813 15 E CB 0.900 30.583 29.700 -0.028 0.000 1.318 15 E HN 0.360 nan 8.360 nan 0.000 0.399 16 L N 2.495 123.677 121.223 -0.069 0.000 2.341 16 L HA 0.639 4.976 4.340 -0.004 0.000 0.267 16 L C -0.238 176.455 176.870 -0.295 0.000 1.009 16 L CA -0.634 54.078 54.840 -0.214 0.000 0.819 16 L CB 1.839 43.814 42.059 -0.141 0.000 1.323 16 L HN 0.598 nan 8.230 nan 0.000 0.425 17 E N 0.979 120.811 120.200 -0.614 0.000 2.293 17 E HA 0.694 5.041 4.350 -0.004 0.000 0.270 17 E C -1.592 174.505 176.600 -0.838 0.000 0.879 17 E CA -0.388 55.732 56.400 -0.467 0.000 0.756 17 E CB 2.439 31.994 29.700 -0.241 0.000 1.208 17 E HN 0.264 nan 8.360 nan 0.000 0.428 18 F N 0.269 120.226 119.950 0.010 0.000 2.869 18 F HA 0.764 5.289 4.527 -0.004 0.000 0.325 18 F C -0.679 175.129 175.800 0.014 0.000 1.184 18 F CA -0.880 57.121 58.000 0.002 0.000 0.951 18 F CB 1.428 40.424 39.000 -0.007 0.000 1.421 18 F HN 0.458 nan 8.300 nan 0.000 0.501 19 A N 1.095 124.061 122.820 0.244 0.000 2.422 19 A HA 0.904 5.221 4.320 -0.004 0.000 0.302 19 A C -1.213 176.433 177.584 0.105 0.000 1.041 19 A CA -0.550 51.566 52.037 0.133 0.000 0.708 19 A CB 1.316 20.368 19.000 0.087 0.000 1.257 19 A HN 0.812 nan 8.150 nan 0.000 0.414 20 I N -1.569 119.049 120.570 0.080 0.000 3.264 20 I HA 0.767 4.934 4.170 -0.004 0.000 0.315 20 I C -0.824 175.319 176.117 0.042 0.000 1.154 20 I CA -1.081 60.250 61.300 0.052 0.000 0.962 20 I CB 2.066 40.094 38.000 0.046 0.000 1.265 20 I HN 0.643 nan 8.210 nan 0.000 0.463 21 Q N 1.178 120.996 119.800 0.030 0.000 2.552 21 Q HA 0.468 4.806 4.340 -0.004 0.000 0.289 21 Q C -2.246 173.769 176.000 0.024 0.000 1.097 21 Q CA -1.575 54.244 55.803 0.026 0.000 0.812 21 Q CB 2.036 30.786 28.738 0.021 0.000 1.460 21 Q HN 0.393 nan 8.270 nan 0.000 0.452 22 P HA -0.176 nan 4.420 nan 0.000 0.216 22 P C -0.078 177.233 177.300 0.018 0.000 1.150 22 P CA 1.526 64.638 63.100 0.020 0.000 0.843 22 P CB 0.151 31.861 31.700 0.018 0.000 0.787 23 N N -2.090 116.619 118.700 0.015 0.000 2.314 23 N HA 0.040 4.777 4.740 -0.004 0.000 0.200 23 N C -0.269 175.247 175.510 0.010 0.000 1.135 23 N CA -0.001 53.056 53.050 0.012 0.000 0.835 23 N CB -0.067 38.427 38.487 0.011 0.000 0.989 23 N HN 0.084 nan 8.380 nan 0.000 0.478 24 T N 1.231 115.790 114.554 0.009 0.000 2.851 24 T HA 0.089 4.436 4.350 -0.004 0.000 0.298 24 T C 0.833 175.532 174.700 -0.002 0.000 0.977 24 T CA -0.187 61.914 62.100 0.002 0.000 1.126 24 T CB 1.070 69.938 68.868 -0.001 0.000 0.916 24 T HN 0.165 nan 8.240 nan 0.000 0.529 25 T N 0.400 114.950 114.554 -0.006 0.000 2.902 25 T HA 0.494 4.841 4.350 -0.004 0.000 0.280 25 T C 1.773 176.462 174.700 -0.018 0.000 0.992 25 T CA -0.446 61.651 62.100 -0.004 0.000 1.015 25 T CB 1.338 70.207 68.868 0.001 0.000 1.044 25 T HN 0.490 nan 8.240 nan 0.000 0.520 26 G N 0.443 109.235 108.800 -0.014 0.000 2.440 26 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.218 26 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.218 26 G C 1.360 176.260 174.900 0.001 0.000 1.154 26 G CA 1.056 46.139 45.100 -0.028 0.000 0.767 26 G HN 0.886 nan 8.290 nan 0.000 0.552 27 K N 0.216 120.617 120.400 0.002 0.000 2.063 27 K HA -0.165 4.153 4.320 -0.004 0.000 0.208 27 K C 2.598 179.240 176.600 0.070 0.000 1.048 27 K CA 1.662 57.966 56.287 0.027 0.000 0.928 27 K CB -0.225 32.276 32.500 0.001 0.000 0.713 27 K HN 0.420 nan 8.250 nan 0.000 0.442 28 Q N 0.262 120.071 119.800 0.015 0.000 2.124 28 Q HA -0.180 4.158 4.340 -0.004 0.000 0.202 28 Q C 2.139 178.101 176.000 -0.064 0.000 0.977 28 Q CA 1.375 57.170 55.803 -0.013 0.000 0.850 28 Q CB -0.163 28.562 28.738 -0.023 0.000 0.901 28 Q HN 0.278 nan 8.270 nan 0.000 0.429 29 L N -0.018 121.153 121.223 -0.088 0.000 2.056 29 L HA -0.097 4.240 4.340 -0.004 0.000 0.207 29 L C 1.973 178.716 176.870 -0.213 0.000 1.078 29 L CA 1.490 56.206 54.840 -0.205 0.000 0.749 29 L CB -0.696 41.222 42.059 -0.234 0.000 0.901 29 L HN 0.132 nan 8.230 nan 0.000 0.433 30 F N 0.958 120.787 119.950 -0.202 0.000 2.043 30 F HA -0.288 4.237 4.527 -0.004 0.000 0.297 30 F C 2.243 177.947 175.800 -0.161 0.000 1.121 30 F CA 2.330 60.256 58.000 -0.123 0.000 1.199 30 F CB -0.486 38.506 39.000 -0.012 0.000 0.968 30 F HN 0.235 nan 8.300 nan 0.000 0.478 31 D N -0.164 120.275 120.400 0.065 0.000 2.182 31 D HA -0.208 4.430 4.640 -0.004 0.000 0.201 31 D C 2.198 178.371 176.300 -0.213 0.000 0.986 31 D CA 1.344 55.313 54.000 -0.052 0.000 0.847 31 D CB -0.485 40.340 40.800 0.043 0.000 0.942 31 D HN 0.536 nan 8.370 nan 0.000 0.467 32 Q N 0.258 119.886 119.800 -0.286 0.000 2.050 32 Q HA -0.098 4.239 4.340 -0.004 0.000 0.202 32 Q C 2.489 178.200 176.000 -0.482 0.000 0.980 32 Q CA 0.803 56.381 55.803 -0.376 0.000 0.840 32 Q CB 0.055 28.459 28.738 -0.556 0.000 0.898 32 Q HN 0.123 nan 8.270 nan 0.000 0.424 33 V N 0.765 120.287 119.914 -0.654 0.000 2.255 33 V HA -0.261 3.856 4.120 -0.004 0.000 0.247 33 V C 2.410 178.132 176.094 -0.620 0.000 1.051 33 V CA 1.983 63.911 62.300 -0.621 0.000 1.018 33 V CB -0.826 30.579 31.823 -0.696 0.000 0.641 33 V HN 0.430 nan 8.190 nan 0.000 0.445 34 V N -1.216 118.275 119.914 -0.704 0.000 2.427 34 V HA -0.202 3.916 4.120 -0.004 0.000 0.248 34 V C 2.397 178.284 176.094 -0.345 0.000 1.051 34 V CA 2.301 64.240 62.300 -0.601 0.000 1.048 34 V CB -0.845 30.660 31.823 -0.532 0.000 0.666 34 V HN 0.441 nan 8.190 nan 0.000 0.456 35 K N 1.335 121.577 120.400 -0.263 0.000 2.009 35 K HA -0.121 4.197 4.320 -0.004 0.000 0.210 35 K C 2.157 178.678 176.600 -0.132 0.000 1.049 35 K CA 2.542 58.736 56.287 -0.155 0.000 0.929 35 K CB -1.218 31.212 32.500 -0.117 0.000 0.714 35 K HN 0.643 nan 8.250 nan 0.000 0.440 36 T N 1.979 116.456 114.554 -0.127 0.000 2.529 36 T HA -0.198 4.150 4.350 -0.004 0.000 0.261 36 T C 1.789 176.427 174.700 -0.105 0.000 1.110 36 T CA 2.179 64.239 62.100 -0.067 0.000 1.192 36 T CB -0.595 68.289 68.868 0.027 0.000 0.864 36 T HN 0.536 nan 8.240 nan 0.000 0.407 37 I N -0.109 120.357 120.570 -0.173 0.000 2.700 37 I HA 0.186 4.353 4.170 -0.004 0.000 0.261 37 I C 1.387 177.415 176.117 -0.148 0.000 1.219 37 I CA 0.888 62.084 61.300 -0.173 0.000 1.463 37 I CB -1.133 36.714 38.000 -0.255 0.000 1.092 37 I HN 0.464 nan 8.210 nan 0.000 0.452 38 G N 2.435 111.142 108.800 -0.155 0.000 2.291 38 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.271 38 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.271 38 G C -0.410 174.419 174.900 -0.119 0.000 1.099 38 G CA 0.269 45.301 45.100 -0.113 0.000 0.919 38 G HN 0.538 nan 8.290 nan 0.000 0.496 39 L N -0.550 120.570 121.223 -0.172 0.000 2.317 39 L HA 0.738 5.076 4.340 -0.004 0.000 0.281 39 L C 1.254 178.046 176.870 -0.131 0.000 1.024 39 L CA -1.379 53.363 54.840 -0.165 0.000 0.810 39 L CB 0.925 42.821 42.059 -0.272 0.000 1.240 39 L HN 0.177 nan 8.230 nan 0.000 0.427 40 R N 1.802 122.241 120.500 -0.101 0.000 2.316 40 R HA 0.139 4.477 4.340 -0.004 0.000 0.201 40 R C -0.132 175.994 176.300 -0.290 0.000 0.888 40 R CA 0.060 56.100 56.100 -0.099 0.000 1.041 40 R CB 0.619 30.908 30.300 -0.019 0.000 1.115 40 R HN 0.671 nan 8.270 nan 0.000 0.559 41 E N 2.419 122.399 120.200 -0.366 0.000 2.325 41 E HA 0.005 4.353 4.350 -0.004 0.000 0.295 41 E C 1.381 177.582 176.600 -0.665 0.000 1.461 41 E CA -0.208 55.616 56.400 -0.959 0.000 1.698 41 E CB 0.514 30.057 29.700 -0.262 0.000 1.496 41 E HN 0.080 nan 8.360 nan 0.000 0.474 42 V N -1.670 117.979 119.914 -0.441 0.000 2.720 42 V HA -0.212 3.905 4.120 -0.004 0.000 0.256 42 V C 1.749 178.005 176.094 0.270 0.000 1.082 42 V CA 1.022 63.422 62.300 0.167 0.000 1.101 42 V CB -1.036 31.007 31.823 0.367 0.000 0.693 42 V HN 0.667 nan 8.190 nan 0.000 0.479 43 W N -0.152 121.247 121.300 0.165 0.000 2.480 43 W HA 0.091 4.748 4.660 -0.004 0.000 0.257 43 W C 1.538 178.025 176.519 -0.052 0.000 1.235 43 W CA 0.397 57.714 57.345 -0.046 0.000 1.218 43 W CB -1.372 27.924 29.460 -0.274 0.000 1.131 43 W HN 0.247 nan 8.180 nan 0.000 0.606 44 F N -1.171 118.877 119.950 0.164 0.000 2.714 44 F HA 0.267 4.791 4.527 -0.004 0.000 0.294 44 F C 0.782 176.299 175.800 -0.471 0.000 1.120 44 F CA -0.808 57.152 58.000 -0.067 0.000 1.398 44 F CB -0.693 38.137 39.000 -0.284 0.000 1.120 44 F HN -0.302 nan 8.300 nan 0.000 0.589 45 F N -0.416 119.599 119.950 0.109 0.000 2.457 45 F HA 0.734 5.258 4.527 -0.004 0.000 0.330 45 F C 0.727 176.533 175.800 0.009 0.000 1.069 45 F CA -1.051 56.872 58.000 -0.127 0.000 1.009 45 F CB 0.765 39.578 39.000 -0.312 0.000 1.276 45 F HN -0.167 nan 8.300 nan 0.000 0.492 46 G N -0.142 108.767 108.800 0.182 0.000 2.559 46 G HA2 0.566 4.523 3.960 -0.004 0.000 0.291 46 G HA3 0.566 4.523 3.960 -0.004 0.000 0.291 46 G C -2.316 172.952 174.900 0.613 0.000 1.424 46 G CA -0.954 44.372 45.100 0.377 0.000 0.786 46 G HN 0.540 nan 8.290 nan 0.000 0.485 47 L N 0.912 122.533 121.223 0.664 0.000 2.287 47 L HA 0.558 4.896 4.340 -0.004 0.000 0.287 47 L C 0.131 177.330 176.870 0.549 0.000 1.022 47 L CA -0.579 54.594 54.840 0.554 0.000 0.814 47 L CB 1.830 44.078 42.059 0.315 0.000 1.217 47 L HN 0.623 nan 8.230 nan 0.000 0.420 48 Q N 3.801 123.799 119.800 0.330 0.000 2.312 48 Q HA 0.489 4.827 4.340 -0.004 0.000 0.263 48 Q C -1.640 174.465 176.000 0.177 0.000 0.995 48 Q CA -0.638 55.131 55.803 -0.057 0.000 0.853 48 Q CB 1.929 30.244 28.738 -0.704 0.000 1.300 48 Q HN 0.536 nan 8.270 nan 0.000 0.448 49 Y N -0.024 120.247 120.300 -0.049 0.000 2.805 49 Y HA 0.510 5.057 4.550 -0.005 0.000 0.323 49 Y C -1.403 174.428 175.900 -0.116 0.000 1.279 49 Y CA -1.273 56.765 58.100 -0.103 0.000 1.103 49 Y CB 1.247 39.612 38.460 -0.158 0.000 1.324 49 Y HN 0.605 nan 8.280 nan 0.000 0.498 50 Q N 1.235 121.055 119.800 0.033 0.000 2.274 50 Q HA 0.322 4.660 4.340 -0.004 0.000 0.260 50 Q C -1.391 174.661 176.000 0.087 0.000 0.974 50 Q CA -0.819 54.955 55.803 -0.048 0.000 0.876 50 Q CB 1.434 30.160 28.738 -0.021 0.000 1.297 50 Q HN 0.782 nan 8.270 nan 0.000 0.446 51 D N 0.490 120.905 120.400 0.025 0.000 2.361 51 D HA -0.024 4.614 4.640 -0.004 0.000 0.239 51 D C 1.054 177.443 176.300 0.148 0.000 1.200 51 D CA 0.589 54.669 54.000 0.133 0.000 0.915 51 D CB 1.181 42.093 40.800 0.187 0.000 1.170 51 D HN 0.703 nan 8.370 nan 0.000 0.444 52 T N -1.414 113.228 114.554 0.147 0.000 2.904 52 T HA -0.096 4.251 4.350 -0.004 0.000 0.267 52 T C 1.472 176.237 174.700 0.108 0.000 1.059 52 T CA 0.625 62.787 62.100 0.103 0.000 1.137 52 T CB 0.048 68.967 68.868 0.086 0.000 0.879 52 T HN 0.091 nan 8.240 nan 0.000 0.467 53 K N 1.048 121.542 120.400 0.155 0.000 2.487 53 K HA 0.208 4.525 4.320 -0.004 0.000 0.192 53 K C 1.702 178.457 176.600 0.258 0.000 1.027 53 K CA 0.677 57.097 56.287 0.222 0.000 1.054 53 K CB -0.258 32.407 32.500 0.274 0.000 0.824 53 K HN 0.691 nan 8.250 nan 0.000 0.510 54 G N 0.660 109.566 108.800 0.177 0.000 2.175 54 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.244 54 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.244 54 G C 0.153 175.034 174.900 -0.031 0.000 0.982 54 G CA -0.195 44.928 45.100 0.038 0.000 0.641 54 G HN 0.168 nan 8.290 nan 0.000 0.527 55 F N 1.497 121.413 119.950 -0.056 0.000 2.368 55 F HA 0.697 5.222 4.527 -0.003 0.000 0.308 55 F C 1.079 176.776 175.800 -0.172 0.000 1.198 55 F CA -0.307 57.643 58.000 -0.083 0.000 1.130 55 F CB 1.216 40.187 39.000 -0.049 0.000 1.300 55 F HN -0.023 nan 8.300 nan 0.000 0.537 56 S N -0.200 115.495 115.700 -0.009 0.000 2.498 56 S HA 0.678 5.145 4.470 -0.004 0.000 0.317 56 S C -0.489 173.915 174.600 -0.327 0.000 1.090 56 S CA -0.703 57.358 58.200 -0.233 0.000 1.089 56 S CB 1.317 64.365 63.200 -0.253 0.000 0.997 56 S HN 0.622 nan 8.310 nan 0.000 0.470 57 T N 0.831 115.053 114.554 -0.554 0.000 2.693 57 T HA 0.613 4.961 4.350 -0.004 0.000 0.278 57 T C -1.435 172.869 174.700 -0.660 0.000 0.994 57 T CA -0.865 60.932 62.100 -0.505 0.000 1.033 57 T CB 0.672 69.356 68.868 -0.307 0.000 1.342 57 T HN 0.575 nan 8.240 nan 0.000 0.538 58 W N 0.951 122.245 121.300 -0.009 0.000 2.529 58 W HA 0.669 5.326 4.660 -0.005 0.000 0.321 58 W C -0.462 176.213 176.519 0.260 0.000 1.047 58 W CA -0.886 56.531 57.345 0.120 0.000 1.216 58 W CB 0.786 30.276 29.460 0.051 0.000 1.357 58 W HN 0.441 nan 8.180 nan 0.000 0.489 59 L N 4.111 125.695 121.223 0.602 0.000 2.514 59 L HA 0.058 4.395 4.340 -0.004 0.000 0.280 59 L C 0.386 177.439 176.870 0.305 0.000 1.223 59 L CA 0.423 55.562 54.840 0.499 0.000 0.864 59 L CB 0.209 42.451 42.059 0.305 0.000 1.118 59 L HN 0.307 nan 8.230 nan 0.000 0.494 60 K N 5.656 126.197 120.400 0.235 0.000 2.297 60 K HA 0.159 4.476 4.320 -0.004 0.000 0.286 60 K C 0.831 177.478 176.600 0.078 0.000 1.053 60 K CA -0.303 56.072 56.287 0.147 0.000 0.940 60 K CB 0.756 33.336 32.500 0.133 0.000 1.019 60 K HN 0.678 nan 8.250 nan 0.000 0.475 61 L N 2.437 123.676 121.223 0.026 0.000 2.313 61 L HA -0.132 4.205 4.340 -0.004 0.000 0.214 61 L C 1.730 178.596 176.870 -0.006 0.000 1.119 61 L CA 0.643 55.471 54.840 -0.021 0.000 0.809 61 L CB -0.404 41.585 42.059 -0.116 0.000 0.933 61 L HN 0.677 nan 8.230 nan 0.000 0.449 62 N N 0.171 118.878 118.700 0.010 0.000 2.422 62 N HA -0.036 4.701 4.740 -0.004 0.000 0.181 62 N C 0.485 176.008 175.510 0.021 0.000 1.080 62 N CA 0.244 53.302 53.050 0.012 0.000 0.893 62 N CB 0.339 38.834 38.487 0.014 0.000 0.973 62 N HN 0.316 nan 8.380 nan 0.000 0.456 63 K N 0.525 120.943 120.400 0.031 0.000 2.280 63 K HA 0.368 4.685 4.320 -0.004 0.000 0.234 63 K C -0.332 176.285 176.600 0.029 0.000 1.028 63 K CA -0.758 55.550 56.287 0.034 0.000 0.882 63 K CB 1.680 34.210 32.500 0.049 0.000 1.194 63 K HN -0.108 nan 8.250 nan 0.000 0.458 64 K N 0.786 121.202 120.400 0.028 0.000 2.298 64 K HA 0.049 4.366 4.320 -0.004 0.000 0.280 64 K C 1.105 177.721 176.600 0.026 0.000 1.032 64 K CA -0.362 55.938 56.287 0.022 0.000 0.958 64 K CB 0.987 33.500 32.500 0.022 0.000 0.978 64 K HN 0.258 nan 8.250 nan 0.000 0.472 65 V N 1.989 121.914 119.914 0.018 0.000 2.255 65 V HA -0.291 3.826 4.120 -0.004 0.000 0.247 65 V C 2.326 178.439 176.094 0.032 0.000 1.051 65 V CA 2.535 64.850 62.300 0.026 0.000 1.018 65 V CB -0.770 31.070 31.823 0.028 0.000 0.641 65 V HN 1.048 nan 8.190 nan 0.000 0.445 66 T N -1.661 112.912 114.554 0.033 0.000 3.163 66 T HA 0.093 4.440 4.350 -0.004 0.000 0.260 66 T C 1.445 176.159 174.700 0.023 0.000 1.156 66 T CA 1.021 63.136 62.100 0.026 0.000 1.072 66 T CB -0.120 68.764 68.868 0.027 0.000 0.937 66 T HN 0.456 nan 8.240 nan 0.000 0.528 67 A N 1.253 124.089 122.820 0.028 0.000 2.195 67 A HA 0.211 4.529 4.320 -0.004 0.000 0.210 67 A C 1.206 178.817 177.584 0.045 0.000 1.165 67 A CA -0.306 51.751 52.037 0.034 0.000 0.806 67 A CB -0.114 18.907 19.000 0.034 0.000 0.847 67 A HN 0.771 nan 8.150 nan 0.000 0.482 68 Q N 1.399 121.228 119.800 0.049 0.000 2.381 68 Q HA 0.312 4.650 4.340 -0.004 0.000 0.263 68 Q C -1.430 174.614 176.000 0.073 0.000 1.030 68 Q CA -0.917 54.937 55.803 0.084 0.000 0.772 68 Q CB 0.915 29.731 28.738 0.131 0.000 1.232 68 Q HN 0.363 nan 8.270 nan 0.000 0.476 69 D N 2.269 122.724 120.400 0.091 0.000 5.758 69 D HA -0.128 4.509 4.640 -0.004 0.000 0.222 69 D C 0.162 176.528 176.300 0.110 0.000 1.450 69 D CA 0.412 54.467 54.000 0.092 0.000 0.892 69 D CB -0.278 40.584 40.800 0.103 0.000 1.395 69 D HN 0.375 nan 8.370 nan 0.000 0.804 70 V N 0.092 119.995 119.914 -0.020 0.000 3.134 70 V HA 0.404 4.522 4.120 -0.004 0.000 0.313 70 V C 1.694 177.780 176.094 -0.014 0.000 1.069 70 V CA -1.052 61.173 62.300 -0.124 0.000 1.048 70 V CB 1.160 32.837 31.823 -0.243 0.000 1.119 70 V HN 0.341 nan 8.190 nan 0.000 0.461 71 R N 0.246 120.736 120.500 -0.015 0.000 2.261 71 R HA -0.091 4.247 4.340 -0.004 0.000 0.236 71 R C 0.979 177.273 176.300 -0.010 0.000 1.141 71 R CA 1.313 57.414 56.100 0.002 0.000 1.001 71 R CB -1.258 29.031 30.300 -0.019 0.000 0.866 71 R HN 0.949 nan 8.270 nan 0.000 0.468 72 K N 0.347 120.731 120.400 -0.026 0.000 3.939 72 K HA -0.207 4.110 4.320 -0.004 0.000 0.281 72 K C -1.252 175.339 176.600 -0.015 0.000 0.981 72 K CA 1.243 57.521 56.287 -0.014 0.000 0.833 72 K CB -1.115 31.386 32.500 0.001 0.000 1.501 72 K HN 0.651 nan 8.250 nan 0.000 0.445 73 E N -1.060 119.124 120.200 -0.026 0.000 2.460 73 E HA 0.664 5.011 4.350 -0.004 0.000 0.277 73 E C -1.305 175.282 176.600 -0.022 0.000 1.010 73 E CA -1.115 55.272 56.400 -0.022 0.000 0.838 73 E CB 2.005 31.688 29.700 -0.028 0.000 1.448 73 E HN 0.091 nan 8.360 nan 0.000 0.462 74 S N 0.784 116.475 115.700 -0.016 0.000 2.572 74 S HA 0.474 4.941 4.470 -0.004 0.000 0.274 74 S C -2.501 172.095 174.600 -0.007 0.000 1.150 74 S CA -0.954 57.241 58.200 -0.008 0.000 0.944 74 S CB 1.080 64.281 63.200 0.001 0.000 1.071 74 S HN 0.568 nan 8.310 nan 0.000 0.479 75 P HA 0.355 nan 4.420 nan 0.000 0.275 75 P C -0.751 176.539 177.300 -0.016 0.000 1.266 75 P CA -0.630 62.474 63.100 0.007 0.000 0.793 75 P CB 0.449 32.161 31.700 0.020 0.000 1.074 76 L N 0.079 121.299 121.223 -0.005 0.000 2.350 76 L HA 0.315 4.653 4.340 -0.004 0.000 0.275 76 L C 0.328 177.110 176.870 -0.146 0.000 1.099 76 L CA -0.701 54.076 54.840 -0.106 0.000 0.808 76 L CB 0.417 42.445 42.059 -0.051 0.000 1.149 76 L HN 0.225 nan 8.230 nan 0.000 0.442 77 L N 3.471 124.498 121.223 -0.326 0.000 2.307 77 L HA 0.532 4.869 4.340 -0.004 0.000 0.284 77 L C -1.016 175.589 176.870 -0.441 0.000 1.023 77 L CA -0.278 54.424 54.840 -0.230 0.000 0.810 77 L CB 1.196 43.176 42.059 -0.131 0.000 1.231 77 L HN 0.344 nan 8.230 nan 0.000 0.423 78 F N 1.383 121.394 119.950 0.103 0.000 2.591 78 F HA 0.466 4.991 4.527 -0.005 0.000 0.309 78 F C -0.211 175.673 175.800 0.139 0.000 1.098 78 F CA -0.860 57.223 58.000 0.140 0.000 0.937 78 F CB 2.150 41.247 39.000 0.162 0.000 1.250 78 F HN 0.230 nan 8.300 nan 0.000 0.447 79 K N 2.637 123.234 120.400 0.328 0.000 2.307 79 K HA 0.351 4.669 4.320 -0.004 0.000 0.263 79 K C -1.332 175.454 176.600 0.311 0.000 0.973 79 K CA -0.699 55.729 56.287 0.236 0.000 0.846 79 K CB 1.790 34.348 32.500 0.097 0.000 1.100 79 K HN 0.490 nan 8.250 nan 0.000 0.438 80 F N 4.357 124.410 119.950 0.170 0.000 2.405 80 F HA 0.277 4.802 4.527 -0.004 0.000 0.358 80 F C -0.233 175.686 175.800 0.197 0.000 1.151 80 F CA -0.207 57.899 58.000 0.178 0.000 1.161 80 F CB 0.173 39.207 39.000 0.056 0.000 1.245 80 F HN 0.371 nan 8.300 nan 0.000 0.545 81 R N 3.255 123.700 120.500 -0.091 0.000 2.888 81 R HA 0.755 5.093 4.340 -0.004 0.000 0.264 81 R C -0.998 175.194 176.300 -0.181 0.000 1.045 81 R CA -0.922 55.146 56.100 -0.054 0.000 0.962 81 R CB 1.401 31.773 30.300 0.119 0.000 1.210 81 R HN 0.593 nan 8.270 nan 0.000 0.479 82 A N 1.239 123.792 122.820 -0.444 0.000 2.450 82 A HA 0.213 4.530 4.320 -0.004 0.000 0.255 82 A C 0.494 177.600 177.584 -0.795 0.000 1.096 82 A CA 0.120 51.524 52.037 -1.054 0.000 0.778 82 A CB 0.281 18.252 19.000 -1.716 0.000 1.031 82 A HN 0.728 nan 8.150 nan 0.000 0.494 83 K N 1.388 121.218 120.400 -0.950 0.000 2.329 83 K HA 0.219 4.537 4.320 -0.004 0.000 0.198 83 K C -0.974 175.019 176.600 -1.011 0.000 1.085 83 K CA 0.523 56.029 56.287 -1.300 0.000 0.961 83 K CB 0.247 31.642 32.500 -1.841 0.000 0.971 83 K HN 0.612 nan 8.250 nan 0.000 0.502 84 F N 0.629 120.378 119.950 -0.336 0.000 2.507 84 F HA 0.361 4.885 4.527 -0.005 0.000 0.325 84 F C -0.784 175.068 175.800 0.087 0.000 1.116 84 F CA -1.055 56.952 58.000 0.011 0.000 0.930 84 F CB 1.167 40.236 39.000 0.116 0.000 1.146 84 F HN -0.142 nan 8.300 nan 0.000 0.447 85 Y N 3.421 123.925 120.300 0.339 0.000 2.361 85 Y HA 0.490 5.037 4.550 -0.004 0.000 0.332 85 Y C -1.942 174.140 175.900 0.305 0.000 1.101 85 Y CA -2.664 55.616 58.100 0.300 0.000 1.137 85 Y CB 0.451 38.984 38.460 0.121 0.000 1.207 85 Y HN 0.359 nan 8.280 nan 0.000 0.463 86 P HA 0.156 nan 4.420 nan 0.000 0.279 86 P C -0.400 177.048 177.300 0.247 0.000 1.282 86 P CA -0.223 63.040 63.100 0.271 0.000 0.788 86 P CB 1.364 33.111 31.700 0.078 0.000 1.139 87 E N -1.195 119.116 120.200 0.186 0.000 2.340 87 E HA 0.010 4.357 4.350 -0.004 0.000 0.194 87 E C -0.180 176.467 176.600 0.078 0.000 0.996 87 E CA 0.588 57.077 56.400 0.147 0.000 0.869 87 E CB 0.236 30.012 29.700 0.127 0.000 0.835 87 E HN 0.392 nan 8.360 nan 0.000 0.493 88 D N -0.245 120.186 120.400 0.051 0.000 2.375 88 D HA 0.021 4.659 4.640 -0.004 0.000 0.241 88 D C 0.830 177.114 176.300 -0.028 0.000 1.361 88 D CA -0.252 53.750 54.000 0.003 0.000 0.995 88 D CB 1.689 42.489 40.800 0.001 0.000 1.312 88 D HN -0.098 nan 8.370 nan 0.000 0.576 89 V N 1.910 121.783 119.914 -0.069 0.000 2.490 89 V HA -0.174 3.944 4.120 -0.004 0.000 0.250 89 V C 2.038 178.075 176.094 -0.096 0.000 1.061 89 V CA 2.066 64.281 62.300 -0.141 0.000 1.064 89 V CB -1.224 30.513 31.823 -0.144 0.000 0.670 89 V HN 0.519 nan 8.190 nan 0.000 0.461 90 S N 0.817 116.479 115.700 -0.063 0.000 2.368 90 S HA -0.266 4.202 4.470 -0.004 0.000 0.225 90 S C 1.925 176.512 174.600 -0.021 0.000 1.030 90 S CA 1.734 59.908 58.200 -0.044 0.000 0.999 90 S CB -0.537 62.638 63.200 -0.041 0.000 0.844 90 S HN 0.644 nan 8.310 nan 0.000 0.459 91 E N 1.253 121.447 120.200 -0.010 0.000 2.170 91 E HA 0.057 4.405 4.350 -0.004 0.000 0.191 91 E C 1.852 178.479 176.600 0.044 0.000 0.981 91 E CA 0.874 57.282 56.400 0.014 0.000 0.830 91 E CB 0.013 29.721 29.700 0.013 0.000 0.775 91 E HN 0.765 nan 8.360 nan 0.000 0.470 92 E N -0.644 119.583 120.200 0.045 0.000 2.389 92 E HA 0.141 4.488 4.350 -0.004 0.000 0.199 92 E C -0.081 176.607 176.600 0.148 0.000 0.978 92 E CA -0.083 56.399 56.400 0.137 0.000 0.912 92 E CB 0.540 30.361 29.700 0.202 0.000 0.907 92 E HN 0.163 nan 8.360 nan 0.000 0.494 93 L N 2.526 123.727 121.223 -0.037 0.000 2.302 93 L HA 0.262 4.599 4.340 -0.004 0.000 0.285 93 L C 1.049 177.946 176.870 0.044 0.000 1.090 93 L CA -0.235 54.560 54.840 -0.075 0.000 0.866 93 L CB 0.421 42.321 42.059 -0.265 0.000 1.244 93 L HN 0.095 nan 8.230 nan 0.000 0.435 94 I N 1.199 121.852 120.570 0.139 0.000 2.141 94 I HA -0.150 4.017 4.170 -0.004 0.000 0.236 94 I C 1.134 177.306 176.117 0.092 0.000 1.071 94 I CA 0.971 62.346 61.300 0.124 0.000 1.345 94 I CB -0.027 38.078 38.000 0.175 0.000 1.066 94 I HN 0.640 nan 8.210 nan 0.000 0.406 95 Q N 1.311 121.172 119.800 0.103 0.000 2.260 95 Q HA 0.077 4.415 4.340 -0.004 0.000 0.242 95 Q C 0.251 176.293 176.000 0.070 0.000 0.932 95 Q CA -0.606 55.243 55.803 0.077 0.000 0.891 95 Q CB 1.195 29.976 28.738 0.071 0.000 1.222 95 Q HN 0.190 nan 8.270 nan 0.000 0.453 96 D N 1.086 121.516 120.400 0.050 0.000 2.092 96 D HA -0.187 4.450 4.640 -0.004 0.000 0.193 96 D C 1.730 178.069 176.300 0.066 0.000 0.994 96 D CA 1.327 55.353 54.000 0.043 0.000 0.828 96 D CB 0.001 40.815 40.800 0.024 0.000 0.963 96 D HN 0.490 nan 8.370 nan 0.000 0.450 97 I N 1.362 121.966 120.570 0.058 0.000 2.185 97 I HA -0.296 3.872 4.170 -0.004 0.000 0.246 97 I C 2.051 178.243 176.117 0.124 0.000 1.088 97 I CA 1.691 63.028 61.300 0.061 0.000 1.347 97 I CB -0.477 37.533 38.000 0.017 0.000 1.041 97 I HN -0.083 nan 8.210 nan 0.000 0.415 98 T N 0.164 114.816 114.554 0.163 0.000 2.867 98 T HA -0.158 4.189 4.350 -0.004 0.000 0.268 98 T C 1.792 176.704 174.700 0.354 0.000 1.057 98 T CA 1.530 63.824 62.100 0.323 0.000 1.136 98 T CB -0.216 68.840 68.868 0.313 0.000 0.874 98 T HN 0.531 nan 8.240 nan 0.000 0.466 99 Q N 0.533 120.449 119.800 0.194 0.000 2.049 99 Q HA 0.030 4.367 4.340 -0.004 0.000 0.198 99 Q C 2.565 178.706 176.000 0.236 0.000 0.971 99 Q CA 0.883 56.780 55.803 0.157 0.000 0.833 99 Q CB -0.134 28.636 28.738 0.053 0.000 0.896 99 Q HN 0.358 nan 8.270 nan 0.000 0.434 100 R N 0.762 121.375 120.500 0.190 0.000 2.091 100 R HA -0.133 4.205 4.340 -0.004 0.000 0.238 100 R C 2.222 178.691 176.300 0.282 0.000 1.136 100 R CA 1.057 57.291 56.100 0.224 0.000 0.959 100 R CB -0.160 30.222 30.300 0.136 0.000 0.856 100 R HN 0.230 nan 8.270 nan 0.000 0.437 101 L N -0.557 120.820 121.223 0.256 0.000 2.017 101 L HA -0.182 4.155 4.340 -0.004 0.000 0.208 101 L C 2.278 179.264 176.870 0.193 0.000 1.073 101 L CA 1.329 56.302 54.840 0.221 0.000 0.745 101 L CB -0.529 41.686 42.059 0.260 0.000 0.894 101 L HN 0.152 nan 8.230 nan 0.000 0.432 102 F N -0.490 119.549 119.950 0.147 0.000 2.095 102 F HA -0.293 4.231 4.527 -0.004 0.000 0.298 102 F C 2.428 178.298 175.800 0.117 0.000 1.104 102 F CA 1.818 59.857 58.000 0.066 0.000 1.232 102 F CB -0.669 38.341 39.000 0.016 0.000 0.987 102 F HN -0.033 nan 8.300 nan 0.000 0.475 103 F N 0.806 120.881 119.950 0.207 0.000 2.065 103 F HA -0.273 4.251 4.527 -0.004 0.000 0.298 103 F C 2.022 177.796 175.800 -0.043 0.000 1.112 103 F CA 1.767 59.797 58.000 0.051 0.000 1.212 103 F CB -0.825 38.164 39.000 -0.018 0.000 0.975 103 F HN -0.119 nan 8.300 nan 0.000 0.476 104 L N -0.234 120.845 121.223 -0.240 0.000 2.056 104 L HA -0.225 4.112 4.340 -0.004 0.000 0.207 104 L C 2.630 179.361 176.870 -0.232 0.000 1.078 104 L CA 1.774 56.406 54.840 -0.347 0.000 0.749 104 L CB -0.931 41.063 42.059 -0.108 0.000 0.901 104 L HN 0.300 nan 8.230 nan 0.000 0.433 105 Q N -0.070 119.664 119.800 -0.110 0.000 2.084 105 Q HA -0.166 4.171 4.340 -0.004 0.000 0.202 105 Q C 2.224 178.195 176.000 -0.048 0.000 0.978 105 Q CA 1.614 57.370 55.803 -0.078 0.000 0.844 105 Q CB 0.147 28.826 28.738 -0.099 0.000 0.898 105 Q HN 0.340 nan 8.270 nan 0.000 0.426 106 V N 0.790 120.703 119.914 -0.002 0.000 2.379 106 V HA -0.220 3.897 4.120 -0.004 0.000 0.245 106 V C 2.286 178.396 176.094 0.027 0.000 1.044 106 V CA 1.975 64.336 62.300 0.102 0.000 1.036 106 V CB -0.568 31.441 31.823 0.310 0.000 0.664 106 V HN 0.343 nan 8.190 nan 0.000 0.453 107 K N 0.455 120.738 120.400 -0.194 0.000 2.009 107 K HA -0.289 4.028 4.320 -0.004 0.000 0.210 107 K C 2.269 178.787 176.600 -0.136 0.000 1.049 107 K CA 2.212 58.350 56.287 -0.248 0.000 0.929 107 K CB -0.266 31.803 32.500 -0.718 0.000 0.714 107 K HN 0.584 nan 8.250 nan 0.000 0.440 108 E N -0.695 119.409 120.200 -0.160 0.000 2.097 108 E HA -0.195 4.152 4.350 -0.004 0.000 0.196 108 E C 1.814 178.373 176.600 -0.068 0.000 1.000 108 E CA 1.600 57.937 56.400 -0.106 0.000 0.804 108 E CB -0.310 29.331 29.700 -0.097 0.000 0.740 108 E HN 0.510 nan 8.360 nan 0.000 0.454 109 G N 0.779 109.552 108.800 -0.045 0.000 2.448 109 G HA2 -0.127 3.831 3.960 -0.004 0.000 0.218 109 G HA3 -0.127 3.831 3.960 -0.004 0.000 0.218 109 G C 1.527 176.412 174.900 -0.026 0.000 1.135 109 G CA 0.358 45.440 45.100 -0.031 0.000 0.784 109 G HN 0.216 nan 8.290 nan 0.000 0.543 110 I N 0.599 121.168 120.570 -0.002 0.000 2.406 110 I HA 0.069 4.236 4.170 -0.004 0.000 0.249 110 I C 2.610 178.696 176.117 -0.052 0.000 1.122 110 I CA 0.705 61.998 61.300 -0.010 0.000 1.431 110 I CB -0.699 37.339 38.000 0.063 0.000 1.087 110 I HN 0.158 nan 8.210 nan 0.000 0.424 111 L N 0.100 121.292 121.223 -0.051 0.000 2.291 111 L HA -0.094 4.244 4.340 -0.004 0.000 0.214 111 L C 1.253 178.075 176.870 -0.079 0.000 1.120 111 L CA 1.029 55.824 54.840 -0.074 0.000 0.799 111 L CB -0.530 41.483 42.059 -0.076 0.000 0.925 111 L HN 0.315 nan 8.230 nan 0.000 0.446 112 N N -0.548 118.108 118.700 -0.073 0.000 2.268 112 N HA -0.033 4.705 4.740 -0.004 0.000 0.204 112 N C -0.430 175.034 175.510 -0.076 0.000 1.124 112 N CA -0.185 52.821 53.050 -0.073 0.000 0.838 112 N CB 0.412 38.857 38.487 -0.070 0.000 0.994 112 N HN 0.118 nan 8.380 nan 0.000 0.489 113 D N 0.653 121.006 120.400 -0.078 0.000 2.945 113 D HA -0.169 4.468 4.640 -0.004 0.000 0.225 113 D C -0.108 176.143 176.300 -0.082 0.000 1.158 113 D CA 0.759 54.714 54.000 -0.076 0.000 0.805 113 D CB -0.663 40.096 40.800 -0.069 0.000 1.098 113 D HN 0.426 nan 8.370 nan 0.000 0.426 114 D N -0.229 120.122 120.400 -0.083 0.000 2.271 114 D HA 0.100 4.737 4.640 -0.004 0.000 0.206 114 D C 1.193 177.441 176.300 -0.087 0.000 0.967 114 D CA 0.574 54.513 54.000 -0.101 0.000 0.867 114 D CB 0.802 41.550 40.800 -0.087 0.000 0.960 114 D HN 0.422 nan 8.370 nan 0.000 0.509 115 I N 0.982 121.521 120.570 -0.051 0.000 2.418 115 I HA 0.115 4.282 4.170 -0.004 0.000 0.287 115 I C -0.498 175.611 176.117 -0.014 0.000 1.008 115 I CA -1.161 60.131 61.300 -0.013 0.000 1.104 115 I CB 1.672 39.681 38.000 0.016 0.000 1.264 115 I HN -0.183 nan 8.210 nan 0.000 0.438 116 Y N 6.573 126.831 120.300 -0.071 0.000 2.597 116 Y HA 0.195 4.742 4.550 -0.004 0.000 0.336 116 Y C -0.187 175.684 175.900 -0.048 0.000 1.216 116 Y CA -0.046 58.013 58.100 -0.068 0.000 1.463 116 Y CB 0.805 39.223 38.460 -0.070 0.000 1.303 116 Y HN 0.654 nan 8.280 nan 0.000 0.576 117 C N 10.415 129.018 119.300 -1.162 0.000 2.599 117 C HA 0.455 4.912 4.460 -0.004 0.000 0.354 117 C C -2.731 171.705 174.990 -0.923 0.000 1.092 117 C CA -1.739 56.791 59.018 -0.813 0.000 1.280 117 C CB 0.596 28.096 27.740 -0.401 0.000 1.829 117 C HN 0.803 nan 8.230 nan 0.000 0.454 118 P HA 0.238 nan 4.420 nan 0.000 0.271 118 P C -2.189 175.012 177.300 -0.164 0.000 1.216 118 P CA -0.590 62.357 63.100 -0.255 0.000 0.771 118 P CB 0.711 32.400 31.700 -0.018 0.000 0.864 119 P HA -0.285 nan 4.420 nan 0.000 0.222 119 P C 1.592 178.903 177.300 0.018 0.000 1.157 119 P CA 2.021 65.109 63.100 -0.020 0.000 0.905 119 P CB -0.135 31.612 31.700 0.080 0.000 0.792 120 E N -1.250 118.972 120.200 0.037 0.000 2.110 120 E HA -0.132 4.215 4.350 -0.004 0.000 0.193 120 E C 1.704 178.276 176.600 -0.046 0.000 0.988 120 E CA 1.702 58.130 56.400 0.046 0.000 0.804 120 E CB -1.962 27.774 29.700 0.061 0.000 0.745 120 E HN 0.242 nan 8.360 nan 0.000 0.458 121 T N 1.533 116.033 114.554 -0.090 0.000 2.857 121 T HA 0.074 4.421 4.350 -0.004 0.000 0.266 121 T C 2.053 176.648 174.700 -0.174 0.000 1.048 121 T CA 1.484 63.495 62.100 -0.149 0.000 1.139 121 T CB -0.261 68.512 68.868 -0.159 0.000 0.874 121 T HN 0.401 nan 8.240 nan 0.000 0.455 122 A N 1.221 123.943 122.820 -0.162 0.000 1.902 122 A HA -0.046 4.271 4.320 -0.004 0.000 0.217 122 A C 2.563 180.074 177.584 -0.121 0.000 1.181 122 A CA 1.336 53.276 52.037 -0.163 0.000 0.623 122 A CB -0.998 17.883 19.000 -0.198 0.000 0.818 122 A HN 0.359 nan 8.150 nan 0.000 0.443 123 V N -0.237 119.629 119.914 -0.080 0.000 2.295 123 V HA -0.223 3.895 4.120 -0.004 0.000 0.246 123 V C 2.478 178.486 176.094 -0.144 0.000 1.049 123 V CA 1.882 64.174 62.300 -0.013 0.000 1.024 123 V CB -0.892 31.021 31.823 0.151 0.000 0.648 123 V HN 0.587 nan 8.190 nan 0.000 0.447 124 L N -0.306 120.732 121.223 -0.308 0.000 2.046 124 L HA -0.125 4.213 4.340 -0.004 0.000 0.208 124 L C 2.182 178.948 176.870 -0.173 0.000 1.077 124 L CA 1.784 56.321 54.840 -0.505 0.000 0.747 124 L CB -0.592 41.144 42.059 -0.538 0.000 0.896 124 L HN 0.195 nan 8.230 nan 0.000 0.432 125 L N -0.654 120.501 121.223 -0.112 0.000 2.046 125 L HA -0.194 4.143 4.340 -0.004 0.000 0.208 125 L C 2.679 179.684 176.870 0.225 0.000 1.077 125 L CA 1.247 56.059 54.840 -0.047 0.000 0.747 125 L CB -0.873 41.004 42.059 -0.303 0.000 0.896 125 L HN 0.394 nan 8.230 nan 0.000 0.432 126 A N 0.118 123.004 122.820 0.111 0.000 1.908 126 A HA -0.250 4.068 4.320 -0.004 0.000 0.218 126 A C 2.523 180.179 177.584 0.120 0.000 1.181 126 A CA 2.128 54.240 52.037 0.124 0.000 0.627 126 A CB -0.768 18.254 19.000 0.037 0.000 0.818 126 A HN 0.554 nan 8.150 nan 0.000 0.445 127 S N -1.192 114.546 115.700 0.063 0.000 2.370 127 S HA -0.230 4.238 4.470 -0.004 0.000 0.226 127 S C 1.872 176.536 174.600 0.106 0.000 1.033 127 S CA 1.608 59.851 58.200 0.072 0.000 1.011 127 S CB -0.875 62.366 63.200 0.069 0.000 0.852 127 S HN 0.543 nan 8.310 nan 0.000 0.457 128 Y N 2.278 122.689 120.300 0.185 0.000 2.293 128 Y HA 0.218 4.766 4.550 -0.004 0.000 0.291 128 Y C 2.945 178.933 175.900 0.147 0.000 1.137 128 Y CA 0.238 58.393 58.100 0.092 0.000 1.202 128 Y CB -0.960 37.544 38.460 0.074 0.000 0.990 128 Y HN 0.406 nan 8.280 nan 0.000 0.537 129 A N -0.161 122.891 122.820 0.386 0.000 1.930 129 A HA -0.126 4.192 4.320 -0.004 0.000 0.217 129 A C 2.349 180.026 177.584 0.156 0.000 1.175 129 A CA 1.922 54.139 52.037 0.300 0.000 0.627 129 A CB -1.282 17.878 19.000 0.268 0.000 0.815 129 A HN 0.333 nan 8.150 nan 0.000 0.443 130 V N -2.087 117.889 119.914 0.103 0.000 2.591 130 V HA -0.191 3.926 4.120 -0.004 0.000 0.249 130 V C 2.330 178.447 176.094 0.038 0.000 1.053 130 V CA 2.276 64.616 62.300 0.068 0.000 1.068 130 V CB -1.079 30.685 31.823 -0.099 0.000 0.689 130 V HN 0.507 nan 8.190 nan 0.000 0.462 131 Q N 2.725 122.554 119.800 0.050 0.000 2.226 131 Q HA -0.158 4.179 4.340 -0.004 0.000 0.204 131 Q C 2.134 178.238 176.000 0.172 0.000 0.975 131 Q CA 2.388 58.309 55.803 0.198 0.000 0.866 131 Q CB -0.617 28.283 28.738 0.269 0.000 0.915 131 Q HN 0.931 nan 8.270 nan 0.000 0.440 132 S N -1.547 114.205 115.700 0.087 0.000 2.503 132 S HA 0.099 4.567 4.470 -0.004 0.000 0.217 132 S C 1.720 176.318 174.600 -0.002 0.000 0.999 132 S CA 0.317 58.527 58.200 0.018 0.000 0.914 132 S CB 0.034 63.173 63.200 -0.103 0.000 0.782 132 S HN 0.381 nan 8.310 nan 0.000 0.520 133 K N 0.227 120.604 120.400 -0.039 0.000 2.078 133 K HA 0.095 4.413 4.320 -0.004 0.000 0.203 133 K C 1.349 177.813 176.600 -0.226 0.000 1.043 133 K CA 0.831 56.995 56.287 -0.205 0.000 0.960 133 K CB -0.170 32.079 32.500 -0.419 0.000 0.761 133 K HN 0.400 nan 8.250 nan 0.000 0.448 134 Y N 0.106 120.476 120.300 0.117 0.000 2.448 134 Y HA 0.222 4.769 4.550 -0.004 0.000 0.289 134 Y C 1.251 177.340 175.900 0.315 0.000 1.114 134 Y CA 0.634 58.865 58.100 0.219 0.000 1.235 134 Y CB 0.349 38.922 38.460 0.188 0.000 1.045 134 Y HN 0.402 nan 8.280 nan 0.000 0.554 135 G N 0.136 109.191 108.800 0.426 0.000 2.627 135 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.214 135 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.214 135 G C -1.133 174.075 174.900 0.514 0.000 1.331 135 G CA -0.628 44.696 45.100 0.373 0.000 0.891 135 G HN 0.062 nan 8.290 nan 0.000 0.539 136 D N -0.088 120.522 120.400 0.350 0.000 2.506 136 D HA 0.229 4.867 4.640 -0.004 0.000 0.234 136 D C 0.477 176.962 176.300 0.310 0.000 1.143 136 D CA 0.516 54.691 54.000 0.292 0.000 0.871 136 D CB 0.547 41.442 40.800 0.158 0.000 1.190 136 D HN 0.368 nan 8.370 nan 0.000 0.459 137 F N 3.169 123.057 119.950 -0.104 0.000 2.541 137 F HA 0.030 4.554 4.527 -0.004 0.000 0.378 137 F C 0.347 176.111 175.800 -0.060 0.000 1.068 137 F CA -0.408 57.463 58.000 -0.216 0.000 1.199 137 F CB 0.064 38.735 39.000 -0.549 0.000 1.091 137 F HN 0.110 nan 8.300 nan 0.000 0.555 138 N N 6.290 124.583 118.700 -0.678 0.000 2.476 138 N HA 0.082 4.819 4.740 -0.004 0.000 0.257 138 N C 0.587 175.389 175.510 -1.180 0.000 0.970 138 N CA -0.281 52.238 53.050 -0.885 0.000 0.938 138 N CB 1.274 39.317 38.487 -0.740 0.000 1.144 138 N HN 0.857 nan 8.380 nan 0.000 0.500 139 K N 2.173 121.947 120.400 -1.042 0.000 2.519 139 K HA -0.055 4.263 4.320 -0.004 0.000 0.196 139 K C 0.585 176.950 176.600 -0.392 0.000 1.041 139 K CA 1.058 56.918 56.287 -0.711 0.000 0.954 139 K CB 0.480 32.744 32.500 -0.393 0.000 0.774 139 K HN 0.539 nan 8.250 nan 0.000 0.480 140 E N -0.411 119.557 120.200 -0.386 0.000 2.110 140 E HA -0.077 4.271 4.350 -0.004 0.000 0.193 140 E C 1.796 178.261 176.600 -0.225 0.000 0.950 140 E CA 0.607 56.859 56.400 -0.247 0.000 0.840 140 E CB -0.087 29.490 29.700 -0.205 0.000 0.809 140 E HN 0.108 nan 8.360 nan 0.000 0.465 141 V N 1.114 120.839 119.914 -0.314 0.000 2.878 141 V HA -0.068 4.050 4.120 -0.004 0.000 0.250 141 V C 0.463 176.465 176.094 -0.154 0.000 1.075 141 V CA 0.993 63.155 62.300 -0.230 0.000 1.096 141 V CB -0.422 31.248 31.823 -0.256 0.000 0.724 141 V HN 0.226 nan 8.190 nan 0.000 0.467 142 H N 1.623 120.544 119.070 -0.248 0.000 2.799 142 H HA 0.244 4.798 4.556 -0.004 0.000 0.225 142 H C -0.140 175.003 175.328 -0.309 0.000 1.904 142 H CA -0.744 55.065 56.048 -0.399 0.000 1.344 142 H CB -0.134 29.244 29.762 -0.640 0.000 1.744 142 H HN 0.399 nan 8.280 nan 0.000 0.542 143 K N 0.927 121.321 120.400 -0.011 0.000 2.419 143 K HA 0.058 4.376 4.320 -0.004 0.000 0.282 143 K C 0.337 177.003 176.600 0.110 0.000 1.056 143 K CA -0.251 56.056 56.287 0.033 0.000 1.035 143 K CB 0.403 32.929 32.500 0.043 0.000 0.921 143 K HN 0.191 nan 8.250 nan 0.000 0.472 144 S N 2.673 118.446 115.700 0.122 0.000 3.116 144 S HA 0.070 4.537 4.470 -0.004 0.000 0.373 144 S C 1.446 176.171 174.600 0.208 0.000 1.193 144 S CA 1.096 59.409 58.200 0.188 0.000 0.972 144 S CB -0.360 62.909 63.200 0.116 0.000 0.671 144 S HN 1.015 nan 8.310 nan 0.000 0.488 145 G N 2.232 111.189 108.800 0.262 0.000 2.131 145 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.223 145 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.223 145 G C 0.240 175.244 174.900 0.173 0.000 0.990 145 G CA 0.440 45.634 45.100 0.157 0.000 0.671 145 G HN 1.027 nan 8.290 nan 0.000 0.521 146 Y N -0.625 119.670 120.300 -0.008 0.000 2.373 146 Y HA 0.404 4.952 4.550 -0.004 0.000 0.293 146 Y C 2.222 178.055 175.900 -0.110 0.000 1.129 146 Y CA 0.986 59.052 58.100 -0.056 0.000 1.226 146 Y CB -0.584 37.808 38.460 -0.112 0.000 1.000 146 Y HN 0.270 nan 8.280 nan 0.000 0.549 147 L N 0.607 121.442 121.223 -0.646 0.000 2.418 147 L HA 0.170 4.508 4.340 -0.004 0.000 0.218 147 L C 2.593 179.369 176.870 -0.158 0.000 1.125 147 L CA 0.598 55.135 54.840 -0.504 0.000 0.835 147 L CB -0.748 40.945 42.059 -0.610 0.000 0.953 147 L HN 0.330 nan 8.230 nan 0.000 0.454 148 A N 0.740 123.510 122.820 -0.083 0.000 2.255 148 A HA -0.156 4.161 4.320 -0.004 0.000 0.218 148 A C 2.081 179.672 177.584 0.012 0.000 1.175 148 A CA 1.677 53.709 52.037 -0.009 0.000 0.682 148 A CB -0.784 18.230 19.000 0.024 0.000 0.784 148 A HN 0.481 nan 8.150 nan 0.000 0.482 149 G N -0.974 107.840 108.800 0.022 0.000 3.159 149 G HA2 0.313 4.271 3.960 -0.004 0.000 0.232 149 G HA3 0.313 4.271 3.960 -0.004 0.000 0.232 149 G C 0.038 174.959 174.900 0.034 0.000 1.116 149 G CA 0.541 45.665 45.100 0.040 0.000 0.767 149 G HN 0.658 nan 8.290 nan 0.000 0.547 150 D N -0.213 120.203 120.400 0.027 0.000 2.523 150 D HA 0.313 4.950 4.640 -0.004 0.000 0.236 150 D C -0.828 175.465 176.300 -0.011 0.000 1.094 150 D CA -0.837 53.172 54.000 0.015 0.000 0.942 150 D CB 1.409 42.229 40.800 0.034 0.000 1.447 150 D HN -0.164 nan 8.370 nan 0.000 0.479 151 K N 0.695 121.080 120.400 -0.025 0.000 2.402 151 K HA 0.178 4.495 4.320 -0.004 0.000 0.285 151 K C 0.156 176.726 176.600 -0.049 0.000 1.054 151 K CA -0.191 56.068 56.287 -0.046 0.000 1.001 151 K CB 0.953 33.421 32.500 -0.053 0.000 0.946 151 K HN 0.209 nan 8.250 nan 0.000 0.473 152 L N 3.028 124.212 121.223 -0.067 0.000 2.653 152 L HA 0.286 4.623 4.340 -0.004 0.000 0.230 152 L C -0.168 176.641 176.870 -0.100 0.000 1.055 152 L CA 0.612 55.415 54.840 -0.060 0.000 0.880 152 L CB 0.351 42.378 42.059 -0.053 0.000 1.195 152 L HN 0.490 nan 8.230 nan 0.000 0.492 153 L N -1.208 119.911 121.223 -0.173 0.000 2.350 153 L HA 0.512 4.850 4.340 -0.004 0.000 0.260 153 L C -2.376 174.362 176.870 -0.219 0.000 1.015 153 L CA -1.965 52.729 54.840 -0.245 0.000 0.821 153 L CB 1.628 43.412 42.059 -0.459 0.000 1.370 153 L HN -0.268 nan 8.230 nan 0.000 0.416 154 P HA 0.118 nan 4.420 nan 0.000 0.269 154 P C -0.388 176.808 177.300 -0.173 0.000 1.215 154 P CA -0.301 62.699 63.100 -0.167 0.000 0.780 154 P CB 0.660 32.260 31.700 -0.166 0.000 0.898 155 Q N 1.121 120.848 119.800 -0.122 0.000 2.096 155 Q HA -0.188 4.150 4.340 -0.004 0.000 0.204 155 Q C 2.160 178.104 176.000 -0.093 0.000 0.982 155 Q CA 1.673 57.416 55.803 -0.100 0.000 0.850 155 Q CB -0.526 28.171 28.738 -0.067 0.000 0.901 155 Q HN 0.365 nan 8.270 nan 0.000 0.422 156 R N 0.034 120.485 120.500 -0.081 0.000 2.097 156 R HA -0.180 4.157 4.340 -0.004 0.000 0.236 156 R C 2.023 178.280 176.300 -0.073 0.000 1.135 156 R CA 1.784 57.852 56.100 -0.053 0.000 0.934 156 R CB -0.470 29.812 30.300 -0.030 0.000 0.846 156 R HN 0.194 nan 8.270 nan 0.000 0.431 157 V N 1.491 121.319 119.914 -0.143 0.000 2.392 157 V HA -0.212 3.905 4.120 -0.004 0.000 0.249 157 V C 1.823 177.757 176.094 -0.266 0.000 1.059 157 V CA 1.374 63.547 62.300 -0.211 0.000 1.051 157 V CB -0.354 31.263 31.823 -0.343 0.000 0.658 157 V HN 0.209 nan 8.190 nan 0.000 0.455 158 L N -0.700 120.345 121.223 -0.296 0.000 2.506 158 L HA 0.140 4.478 4.340 -0.004 0.000 0.199 158 L C 1.595 178.493 176.870 0.047 0.000 1.178 158 L CA 0.548 55.264 54.840 -0.208 0.000 0.868 158 L CB -0.190 41.755 42.059 -0.189 0.000 1.451 158 L HN 0.290 nan 8.230 nan 0.000 0.526 159 E N -2.188 118.097 120.200 0.141 0.000 4.129 159 E HA -0.326 4.021 4.350 -0.004 0.000 0.360 159 E C 1.309 177.991 176.600 0.137 0.000 0.598 159 E CA 1.343 57.814 56.400 0.118 0.000 1.308 159 E CB -0.864 28.867 29.700 0.052 0.000 1.777 159 E HN 0.661 nan 8.360 nan 0.000 0.397 160 Q N -0.499 119.415 119.800 0.190 0.000 2.451 160 Q HA 0.011 4.348 4.340 -0.004 0.000 0.206 160 Q C 0.666 176.588 176.000 -0.129 0.000 0.947 160 Q CA 0.708 56.533 55.803 0.037 0.000 0.937 160 Q CB 0.362 29.122 28.738 0.037 0.000 1.025 160 Q HN 0.354 nan 8.270 nan 0.000 0.511 161 H N -1.145 118.053 119.070 0.214 0.000 3.043 161 H HA 0.198 4.752 4.556 -0.004 0.000 0.244 161 H C -0.699 174.707 175.328 0.131 0.000 1.199 161 H CA -0.466 55.590 56.048 0.013 0.000 0.956 161 H CB 0.342 29.882 29.762 -0.370 0.000 2.305 161 H HN -0.095 nan 8.280 nan 0.000 0.665 162 K N 1.023 121.574 120.400 0.251 0.000 2.485 162 K HA 0.051 4.369 4.320 -0.004 0.000 0.277 162 K C 0.818 177.494 176.600 0.127 0.000 0.990 162 K CA -0.046 56.353 56.287 0.186 0.000 0.994 162 K CB 0.159 32.734 32.500 0.124 0.000 0.906 162 K HN 0.170 nan 8.250 nan 0.000 0.488 163 L N 1.356 122.644 121.223 0.108 0.000 5.081 163 L HA -0.290 4.047 4.340 -0.004 0.000 0.423 163 L C -0.217 176.693 176.870 0.066 0.000 1.019 163 L CA 1.606 56.490 54.840 0.072 0.000 1.223 163 L CB -2.083 40.008 42.059 0.053 0.000 1.940 163 L HN 0.870 nan 8.230 nan 0.000 0.675 164 N N -0.658 118.098 118.700 0.094 0.000 2.622 164 N HA 0.168 4.906 4.740 -0.004 0.000 0.304 164 N C 1.036 176.599 175.510 0.089 0.000 1.844 164 N CA 0.175 53.254 53.050 0.049 0.000 0.886 164 N CB 0.469 38.957 38.487 0.002 0.000 1.366 164 N HN 0.195 nan 8.380 nan 0.000 0.491 165 K N -0.012 120.478 120.400 0.151 0.000 2.281 165 K HA -0.064 4.254 4.320 -0.004 0.000 0.203 165 K C 0.684 177.381 176.600 0.161 0.000 1.046 165 K CA 1.607 58.035 56.287 0.234 0.000 0.938 165 K CB 0.088 32.681 32.500 0.155 0.000 0.737 165 K HN 0.177 nan 8.250 nan 0.000 0.458 166 D N 0.527 120.962 120.400 0.058 0.000 2.144 166 D HA -0.164 4.473 4.640 -0.004 0.000 0.199 166 D C 1.745 178.022 176.300 -0.037 0.000 0.984 166 D CA 0.985 54.994 54.000 0.016 0.000 0.834 166 D CB -0.052 40.742 40.800 -0.010 0.000 0.955 166 D HN 0.411 nan 8.370 nan 0.000 0.465 167 Q N -1.029 118.676 119.800 -0.159 0.000 2.124 167 Q HA -0.155 4.182 4.340 -0.004 0.000 0.202 167 Q C 2.113 177.966 176.000 -0.246 0.000 0.977 167 Q CA 1.118 56.705 55.803 -0.359 0.000 0.850 167 Q CB -0.086 28.146 28.738 -0.843 0.000 0.901 167 Q HN 0.474 nan 8.270 nan 0.000 0.429 168 W N 0.894 122.185 121.300 -0.015 0.000 2.408 168 W HA -0.121 4.536 4.660 -0.004 0.000 0.311 168 W C 1.904 178.423 176.519 -0.001 0.000 1.190 168 W CA 0.492 57.862 57.345 0.043 0.000 1.321 168 W CB 0.017 29.517 29.460 0.067 0.000 1.143 168 W HN 0.151 nan 8.180 nan 0.000 0.501 169 E N 0.153 120.481 120.200 0.214 0.000 2.455 169 E HA -0.227 4.120 4.350 -0.004 0.000 0.202 169 E C 1.634 178.260 176.600 0.043 0.000 1.045 169 E CA 1.038 57.478 56.400 0.067 0.000 0.872 169 E CB -0.099 29.608 29.700 0.013 0.000 0.792 169 E HN 0.484 nan 8.360 nan 0.000 0.542 170 E N 0.766 120.994 120.200 0.047 0.000 2.079 170 E HA -0.013 4.335 4.350 -0.004 0.000 0.191 170 E C 1.956 178.564 176.600 0.013 0.000 0.961 170 E CA 0.052 56.453 56.400 0.002 0.000 0.823 170 E CB 0.276 29.944 29.700 -0.054 0.000 0.789 170 E HN 0.055 nan 8.360 nan 0.000 0.459 171 R N 0.189 120.720 120.500 0.052 0.000 2.096 171 R HA -0.109 4.228 4.340 -0.004 0.000 0.235 171 R C 2.223 178.648 176.300 0.208 0.000 1.127 171 R CA 1.009 57.175 56.100 0.110 0.000 0.968 171 R CB -0.228 30.177 30.300 0.174 0.000 0.861 171 R HN 0.194 nan 8.270 nan 0.000 0.440 172 I N 1.176 121.876 120.570 0.216 0.000 2.179 172 I HA -0.287 3.880 4.170 -0.004 0.000 0.242 172 I C 2.686 178.892 176.117 0.148 0.000 1.088 172 I CA 1.477 62.898 61.300 0.201 0.000 1.357 172 I CB -0.622 37.444 38.000 0.110 0.000 1.051 172 I HN 0.186 nan 8.210 nan 0.000 0.409 173 Q N 0.430 120.263 119.800 0.056 0.000 2.135 173 Q HA -0.201 4.137 4.340 -0.004 0.000 0.204 173 Q C 2.348 178.292 176.000 -0.094 0.000 0.981 173 Q CA 1.997 57.790 55.803 -0.016 0.000 0.856 173 Q CB -0.051 28.636 28.738 -0.084 0.000 0.902 173 Q HN 0.370 nan 8.270 nan 0.000 0.425 174 V N -0.195 119.664 119.914 -0.093 0.000 2.317 174 V HA -0.302 3.815 4.120 -0.004 0.000 0.251 174 V C 1.650 177.592 176.094 -0.255 0.000 1.065 174 V CA 2.323 64.496 62.300 -0.212 0.000 1.049 174 V CB -0.702 30.951 31.823 -0.283 0.000 0.651 174 V HN 0.506 nan 8.190 nan 0.000 0.450 175 W N -1.243 119.967 121.300 -0.150 0.000 2.494 175 W HA 0.027 4.684 4.660 -0.004 0.000 0.286 175 W C 2.422 178.711 176.519 -0.384 0.000 1.218 175 W CA 1.016 58.190 57.345 -0.285 0.000 1.313 175 W CB -0.543 28.780 29.460 -0.229 0.000 1.105 175 W HN 0.324 nan 8.180 nan 0.000 0.561 176 H N 0.528 119.572 119.070 -0.042 0.000 2.319 176 H HA -0.265 4.289 4.556 -0.004 0.000 0.297 176 H C 2.058 177.382 175.328 -0.006 0.000 1.097 176 H CA 1.959 58.011 56.048 0.006 0.000 1.285 176 H CB -0.010 29.753 29.762 0.002 0.000 1.368 176 H HN 0.194 nan 8.280 nan 0.000 0.495 177 E N 0.300 120.432 120.200 -0.113 0.000 2.106 177 E HA -0.194 4.153 4.350 -0.004 0.000 0.192 177 E C 2.017 178.601 176.600 -0.025 0.000 0.984 177 E CA 1.003 57.365 56.400 -0.063 0.000 0.806 177 E CB 0.070 29.723 29.700 -0.078 0.000 0.750 177 E HN 0.491 nan 8.360 nan 0.000 0.458 178 E N -0.635 119.483 120.200 -0.137 0.000 2.510 178 E HA -0.156 4.191 4.350 -0.004 0.000 0.202 178 E C 0.556 177.128 176.600 -0.047 0.000 1.072 178 E CA 0.652 56.970 56.400 -0.136 0.000 0.883 178 E CB 0.133 29.709 29.700 -0.206 0.000 0.818 178 E HN 0.321 nan 8.360 nan 0.000 0.548 179 H N -0.674 118.491 119.070 0.157 0.000 2.542 179 H HA 0.235 4.789 4.556 -0.004 0.000 0.283 179 H C -0.120 175.310 175.328 0.170 0.000 1.059 179 H CA -0.192 55.960 56.048 0.174 0.000 1.162 179 H CB 0.058 29.933 29.762 0.188 0.000 1.539 179 H HN -0.041 nan 8.280 nan 0.000 0.543 180 R N 0.709 121.343 120.500 0.223 0.000 2.502 180 R HA 0.205 4.542 4.340 -0.004 0.000 0.292 180 R C 0.571 176.964 176.300 0.155 0.000 0.998 180 R CA 0.991 57.193 56.100 0.170 0.000 1.056 180 R CB 0.167 30.533 30.300 0.111 0.000 0.939 180 R HN 0.549 nan 8.270 nan 0.000 0.411 181 G N 3.289 112.174 108.800 0.141 0.000 2.600 181 G HA2 -0.215 3.742 3.960 -0.004 0.000 0.251 181 G HA3 -0.215 3.742 3.960 -0.004 0.000 0.251 181 G C -0.417 174.559 174.900 0.126 0.000 1.142 181 G CA -0.070 45.099 45.100 0.114 0.000 0.994 181 G HN 0.578 nan 8.290 nan 0.000 0.511 182 M N 0.462 120.141 119.600 0.132 0.000 2.319 182 M HA 0.540 5.017 4.480 -0.004 0.000 0.265 182 M C -0.972 175.389 176.300 0.102 0.000 1.038 182 M CA -0.838 54.533 55.300 0.118 0.000 0.946 182 M CB 1.040 33.731 32.600 0.151 0.000 1.984 182 M HN 0.141 nan 8.290 nan 0.000 0.482 183 L N 3.736 124.998 121.223 0.064 0.000 2.472 183 L HA 0.415 4.752 4.340 -0.004 0.000 0.260 183 L C 1.463 178.351 176.870 0.030 0.000 1.209 183 L CA -0.064 54.804 54.840 0.047 0.000 0.817 183 L CB 0.211 42.285 42.059 0.025 0.000 1.106 183 L HN 0.776 nan 8.230 nan 0.000 0.479 184 R N 0.379 120.890 120.500 0.018 0.000 2.113 184 R HA -0.232 4.105 4.340 -0.004 0.000 0.244 184 R C 1.873 178.121 176.300 -0.087 0.000 1.142 184 R CA 1.927 58.013 56.100 -0.024 0.000 0.953 184 R CB -0.286 29.998 30.300 -0.027 0.000 0.860 184 R HN 0.679 nan 8.270 nan 0.000 0.438 185 E N 0.532 120.691 120.200 -0.068 0.000 2.070 185 E HA -0.199 4.148 4.350 -0.004 0.000 0.197 185 E C 1.658 178.200 176.600 -0.097 0.000 1.004 185 E CA 1.465 57.813 56.400 -0.086 0.000 0.805 185 E CB -0.272 29.401 29.700 -0.043 0.000 0.744 185 E HN 0.299 nan 8.360 nan 0.000 0.451 186 D N -0.351 120.013 120.400 -0.061 0.000 2.144 186 D HA -0.058 4.579 4.640 -0.004 0.000 0.200 186 D C 1.839 178.074 176.300 -0.109 0.000 0.978 186 D CA 1.226 55.187 54.000 -0.065 0.000 0.833 186 D CB -0.051 40.737 40.800 -0.021 0.000 0.961 186 D HN 0.192 nan 8.370 nan 0.000 0.470 187 A N 0.843 123.618 122.820 -0.076 0.000 1.858 187 A HA -0.155 4.163 4.320 -0.004 0.000 0.216 187 A C 2.573 180.047 177.584 -0.184 0.000 1.190 187 A CA 1.274 53.281 52.037 -0.050 0.000 0.617 187 A CB -0.923 18.106 19.000 0.050 0.000 0.827 187 A HN 0.119 nan 8.150 nan 0.000 0.443 188 V N -0.182 119.542 119.914 -0.315 0.000 2.252 188 V HA -0.304 3.813 4.120 -0.004 0.000 0.249 188 V C 2.549 178.498 176.094 -0.242 0.000 1.056 188 V CA 2.249 64.201 62.300 -0.580 0.000 1.022 188 V CB -0.719 30.699 31.823 -0.675 0.000 0.641 188 V HN 0.615 nan 8.190 nan 0.000 0.445 189 L N -0.442 120.675 121.223 -0.177 0.000 2.191 189 L HA -0.179 4.158 4.340 -0.004 0.000 0.212 189 L C 2.483 179.268 176.870 -0.142 0.000 1.103 189 L CA 1.689 56.463 54.840 -0.110 0.000 0.769 189 L CB -0.128 41.872 42.059 -0.098 0.000 0.908 189 L HN 0.379 nan 8.230 nan 0.000 0.438 190 E N -1.252 118.793 120.200 -0.258 0.000 2.158 190 E HA -0.247 4.101 4.350 -0.004 0.000 0.191 190 E C 1.861 178.184 176.600 -0.463 0.000 0.982 190 E CA 0.977 57.105 56.400 -0.454 0.000 0.823 190 E CB -0.282 28.933 29.700 -0.808 0.000 0.766 190 E HN 0.519 nan 8.360 nan 0.000 0.468 191 Y N 0.648 120.706 120.300 -0.403 0.000 2.097 191 Y HA -0.196 4.352 4.550 -0.004 0.000 0.282 191 Y C 1.764 177.633 175.900 -0.052 0.000 1.152 191 Y CA 1.971 59.994 58.100 -0.129 0.000 1.136 191 Y CB -0.303 38.266 38.460 0.182 0.000 0.975 191 Y HN 0.046 nan 8.280 nan 0.000 0.498 192 L N 0.150 121.536 121.223 0.271 0.000 2.083 192 L HA -0.257 4.081 4.340 -0.004 0.000 0.209 192 L C 2.396 179.232 176.870 -0.056 0.000 1.083 192 L CA 1.708 56.656 54.840 0.181 0.000 0.752 192 L CB -0.533 41.636 42.059 0.185 0.000 0.899 192 L HN 0.162 nan 8.230 nan 0.000 0.433 193 K N 0.023 120.353 120.400 -0.117 0.000 2.147 193 K HA -0.135 4.183 4.320 -0.004 0.000 0.205 193 K C 2.011 178.492 176.600 -0.199 0.000 1.049 193 K CA 1.216 57.408 56.287 -0.158 0.000 0.936 193 K CB -0.129 32.278 32.500 -0.155 0.000 0.722 193 K HN 0.324 nan 8.250 nan 0.000 0.446 194 I N 0.577 121.008 120.570 -0.232 0.000 2.235 194 I HA -0.184 3.983 4.170 -0.004 0.000 0.241 194 I C 2.517 178.472 176.117 -0.270 0.000 1.085 194 I CA 0.817 61.968 61.300 -0.248 0.000 1.378 194 I CB -0.354 37.473 38.000 -0.289 0.000 1.076 194 I HN 0.084 nan 8.210 nan 0.000 0.415 195 A N 0.651 123.298 122.820 -0.288 0.000 1.902 195 A HA -0.292 4.026 4.320 -0.004 0.000 0.217 195 A C 2.314 179.584 177.584 -0.523 0.000 1.181 195 A CA 1.899 53.791 52.037 -0.243 0.000 0.623 195 A CB -0.905 18.090 19.000 -0.009 0.000 0.818 195 A HN 0.594 nan 8.150 nan 0.000 0.443 196 Q N -0.890 118.451 119.800 -0.764 0.000 2.376 196 Q HA -0.234 4.104 4.340 -0.004 0.000 0.211 196 Q C 0.314 175.883 176.000 -0.717 0.000 0.986 196 Q CA 1.814 56.830 55.803 -1.312 0.000 0.886 196 Q CB -0.201 28.154 28.738 -0.639 0.000 0.927 196 Q HN 0.503 nan 8.270 nan 0.000 0.457 197 D N -0.056 120.107 120.400 -0.395 0.000 2.369 197 D HA 0.185 4.822 4.640 -0.004 0.000 0.211 197 D C -0.137 176.095 176.300 -0.114 0.000 1.077 197 D CA -0.027 53.853 54.000 -0.200 0.000 0.842 197 D CB 0.257 40.974 40.800 -0.139 0.000 0.947 197 D HN 0.244 nan 8.370 nan 0.000 0.509 198 L N 1.140 122.295 121.223 -0.113 0.000 2.456 198 L HA 0.047 4.384 4.340 -0.004 0.000 0.272 198 L C 1.601 178.512 176.870 0.067 0.000 1.189 198 L CA -0.350 54.487 54.840 -0.004 0.000 0.846 198 L CB 0.680 42.746 42.059 0.011 0.000 1.111 198 L HN -0.214 nan 8.230 nan 0.000 0.475 199 E N 2.091 122.349 120.200 0.097 0.000 2.219 199 E HA -0.232 4.115 4.350 -0.004 0.000 0.198 199 E C 1.254 177.945 176.600 0.152 0.000 0.998 199 E CA 1.635 58.107 56.400 0.119 0.000 0.818 199 E CB -0.137 29.638 29.700 0.125 0.000 0.741 199 E HN 0.680 nan 8.360 nan 0.000 0.477 200 M N -1.524 118.168 119.600 0.154 0.000 2.496 200 M HA 0.291 4.768 4.480 -0.004 0.000 0.330 200 M C -0.236 176.123 176.300 0.098 0.000 1.133 200 M CA -0.491 54.901 55.300 0.154 0.000 0.964 200 M CB 0.173 32.872 32.600 0.166 0.000 1.401 200 M HN -0.087 nan 8.290 nan 0.000 0.520 201 Y N 2.053 122.318 120.300 -0.057 0.000 2.425 201 Y HA 0.447 4.995 4.550 -0.004 0.000 0.331 201 Y C 1.239 176.957 175.900 -0.303 0.000 1.157 201 Y CA 1.422 59.432 58.100 -0.149 0.000 1.372 201 Y CB 0.705 39.109 38.460 -0.094 0.000 1.253 201 Y HN 0.637 nan 8.280 nan 0.000 0.536 202 G N 3.992 112.091 108.800 -1.168 0.000 2.341 202 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.292 202 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.292 202 G C -0.891 173.652 174.900 -0.595 0.000 1.021 202 G CA 0.406 44.589 45.100 -1.529 0.000 0.905 202 G HN 0.741 nan 8.290 nan 0.000 0.508 203 V N 0.830 120.482 119.914 -0.437 0.000 2.448 203 V HA 0.370 4.487 4.120 -0.004 0.000 0.295 203 V C -0.010 175.769 176.094 -0.525 0.000 1.025 203 V CA -1.354 60.686 62.300 -0.433 0.000 0.859 203 V CB 1.721 33.204 31.823 -0.567 0.000 0.988 203 V HN 0.355 nan 8.190 nan 0.000 0.431 204 N N 4.003 122.482 118.700 -0.368 0.000 2.414 204 N HA 0.337 5.074 4.740 -0.004 0.000 0.256 204 N C -1.183 174.046 175.510 -0.467 0.000 1.029 204 N CA -0.188 52.682 53.050 -0.300 0.000 0.948 204 N CB 1.219 39.688 38.487 -0.029 0.000 1.102 204 N HN 0.540 nan 8.380 nan 0.000 0.496 205 Y N 2.040 122.140 120.300 -0.334 0.000 2.341 205 Y HA 0.357 4.905 4.550 -0.004 0.000 0.340 205 Y C -0.108 175.638 175.900 -0.258 0.000 0.997 205 Y CA -0.476 57.470 58.100 -0.257 0.000 1.149 205 Y CB 0.534 38.731 38.460 -0.438 0.000 1.171 205 Y HN 0.328 nan 8.280 nan 0.000 0.494 206 F N 0.928 121.075 119.950 0.328 0.000 2.469 206 F HA 0.389 4.914 4.527 -0.003 0.000 0.332 206 F C 0.395 176.380 175.800 0.308 0.000 1.103 206 F CA -0.904 57.261 58.000 0.275 0.000 0.979 206 F CB 1.855 40.896 39.000 0.069 0.000 1.137 206 F HN 0.270 nan 8.300 nan 0.000 0.463 207 S N 4.786 120.670 115.700 0.306 0.000 2.499 207 S HA 0.736 5.203 4.470 -0.004 0.000 0.275 207 S C -0.325 174.208 174.600 -0.113 0.000 1.257 207 S CA -0.395 57.652 58.200 -0.254 0.000 1.050 207 S CB -0.251 62.728 63.200 -0.369 0.000 0.937 207 S HN 0.565 nan 8.310 nan 0.000 0.490 208 I N 1.216 121.661 120.570 -0.208 0.000 3.567 208 I HA 0.730 4.897 4.170 -0.004 0.000 0.302 208 I C -1.176 174.921 176.117 -0.032 0.000 1.158 208 I CA -1.419 59.838 61.300 -0.072 0.000 1.027 208 I CB 1.762 39.661 38.000 -0.168 0.000 1.363 208 I HN 0.379 nan 8.210 nan 0.000 0.480 209 K N 1.122 121.592 120.400 0.118 0.000 2.502 209 K HA 0.339 4.656 4.320 -0.004 0.000 0.257 209 K C -1.281 175.479 176.600 0.268 0.000 0.938 209 K CA -0.815 55.558 56.287 0.144 0.000 0.819 209 K CB 2.108 34.688 32.500 0.133 0.000 1.333 209 K HN 0.572 nan 8.250 nan 0.000 0.434 210 N N 1.551 120.371 118.700 0.200 0.000 2.483 210 N HA 0.011 4.748 4.740 -0.004 0.000 0.269 210 N C 0.703 176.342 175.510 0.214 0.000 1.209 210 N CA 0.166 53.342 53.050 0.210 0.000 0.969 210 N CB 1.433 39.993 38.487 0.120 0.000 1.173 210 N HN 0.479 nan 8.380 nan 0.000 0.475 211 K N 2.272 122.801 120.400 0.215 0.000 2.189 211 K HA -0.206 4.112 4.320 -0.004 0.000 0.207 211 K C 1.418 178.047 176.600 0.049 0.000 1.046 211 K CA 1.957 58.366 56.287 0.203 0.000 0.928 211 K CB -0.129 32.464 32.500 0.154 0.000 0.720 211 K HN 0.736 nan 8.250 nan 0.000 0.458 212 K N -2.459 117.965 120.400 0.039 0.000 2.379 212 K HA 0.164 4.482 4.320 -0.004 0.000 0.194 212 K C 0.666 177.266 176.600 -0.000 0.000 1.031 212 K CA 0.686 56.976 56.287 0.005 0.000 1.037 212 K CB 0.315 32.819 32.500 0.007 0.000 0.824 212 K HN 0.128 nan 8.250 nan 0.000 0.516 213 G N 0.873 109.687 108.800 0.023 0.000 2.155 213 G HA2 -0.173 3.784 3.960 -0.004 0.000 0.135 213 G HA3 -0.173 3.784 3.960 -0.004 0.000 0.135 213 G C -0.564 174.348 174.900 0.019 0.000 1.023 213 G CA -0.234 44.876 45.100 0.016 0.000 0.688 213 G HN 0.225 nan 8.290 nan 0.000 0.499 214 S N 0.706 116.428 115.700 0.037 0.000 2.489 214 S HA 0.410 4.877 4.470 -0.004 0.000 0.277 214 S C 0.276 174.880 174.600 0.007 0.000 1.230 214 S CA -0.478 57.737 58.200 0.025 0.000 1.053 214 S CB 1.525 64.750 63.200 0.042 0.000 0.955 214 S HN 0.400 nan 8.310 nan 0.000 0.488 215 E N 2.970 123.147 120.200 -0.039 0.000 2.238 215 E HA 0.166 4.514 4.350 -0.004 0.000 0.264 215 E C -0.328 176.170 176.600 -0.169 0.000 1.136 215 E CA 0.158 56.483 56.400 -0.125 0.000 0.929 215 E CB 0.222 29.827 29.700 -0.159 0.000 1.010 215 E HN 0.462 nan 8.360 nan 0.000 0.440 216 L N 2.085 123.197 121.223 -0.185 0.000 2.391 216 L HA 0.578 4.915 4.340 -0.004 0.000 0.266 216 L C -0.578 176.086 176.870 -0.343 0.000 1.035 216 L CA -1.071 53.690 54.840 -0.132 0.000 0.877 216 L CB 1.019 43.113 42.059 0.058 0.000 1.504 216 L HN 0.481 nan 8.230 nan 0.000 0.503 217 W N 0.928 122.296 121.300 0.115 0.000 2.900 217 W HA 0.521 5.179 4.660 -0.004 0.000 0.336 217 W C -0.876 175.743 176.519 0.167 0.000 1.064 217 W CA -0.376 57.049 57.345 0.133 0.000 1.237 217 W CB 1.757 31.305 29.460 0.147 0.000 1.391 217 W HN 0.056 nan 8.180 nan 0.000 0.468 218 L N 3.225 124.631 121.223 0.305 0.000 2.360 218 L HA 0.962 5.299 4.340 -0.004 0.000 0.271 218 L C 0.065 177.107 176.870 0.287 0.000 1.057 218 L CA -0.248 54.657 54.840 0.109 0.000 0.803 218 L CB 1.327 43.213 42.059 -0.287 0.000 1.207 218 L HN 0.458 nan 8.230 nan 0.000 0.445 219 G N 3.035 111.959 108.800 0.208 0.000 2.719 219 G HA2 0.611 4.569 3.960 -0.004 0.000 0.298 219 G HA3 0.611 4.569 3.960 -0.004 0.000 0.298 219 G C -2.013 172.925 174.900 0.063 0.000 1.433 219 G CA -0.431 44.727 45.100 0.096 0.000 1.034 219 G HN 0.548 nan 8.290 nan 0.000 0.517 220 V N 2.035 121.990 119.914 0.069 0.000 2.540 220 V HA 0.755 4.872 4.120 -0.004 0.000 0.302 220 V C -0.672 175.478 176.094 0.093 0.000 1.035 220 V CA -0.696 61.674 62.300 0.116 0.000 0.873 220 V CB 1.620 33.591 31.823 0.247 0.000 0.992 220 V HN 1.038 nan 8.190 nan 0.000 0.428 221 D N 2.769 123.235 120.400 0.109 0.000 2.677 221 D HA 0.588 5.226 4.640 -0.004 0.000 0.298 221 D C 0.686 177.147 176.300 0.267 0.000 1.250 221 D CA -0.156 53.930 54.000 0.143 0.000 0.888 221 D CB 1.517 42.341 40.800 0.041 0.000 1.397 221 D HN 0.540 nan 8.370 nan 0.000 0.461 222 A N -0.591 122.421 122.820 0.321 0.000 2.272 222 A HA 0.010 4.327 4.320 -0.004 0.000 0.213 222 A C 1.385 179.247 177.584 0.463 0.000 1.183 222 A CA 0.987 53.289 52.037 0.443 0.000 0.719 222 A CB -0.834 18.412 19.000 0.410 0.000 0.771 222 A HN 0.521 nan 8.150 nan 0.000 0.484 223 L N -2.876 118.411 121.223 0.106 0.000 2.701 223 L HA 0.428 4.765 4.340 -0.004 0.000 0.238 223 L C 1.108 177.298 176.870 -1.134 0.000 1.106 223 L CA 0.355 55.029 54.840 -0.277 0.000 0.898 223 L CB 0.342 42.333 42.059 -0.115 0.000 1.188 223 L HN 0.532 nan 8.230 nan 0.000 0.508 224 G N -0.080 108.027 108.800 -1.154 0.000 2.320 224 G HA2 0.173 4.131 3.960 -0.004 0.000 0.274 224 G HA3 0.173 4.131 3.960 -0.004 0.000 0.274 224 G C -1.948 172.615 174.900 -0.561 0.000 1.324 224 G CA -0.954 43.255 45.100 -1.485 0.000 0.957 224 G HN -0.161 nan 8.290 nan 0.000 0.481 225 L N 0.840 121.878 121.223 -0.309 0.000 2.332 225 L HA 0.767 5.104 4.340 -0.004 0.000 0.269 225 L C 0.141 177.028 176.870 0.028 0.000 1.016 225 L CA -0.994 53.787 54.840 -0.098 0.000 0.809 225 L CB 1.651 43.627 42.059 -0.139 0.000 1.280 225 L HN 0.626 nan 8.230 nan 0.000 0.447 226 N N 0.647 119.358 118.700 0.017 0.000 2.331 226 N HA 0.539 5.277 4.740 -0.004 0.000 0.280 226 N C -1.552 173.909 175.510 -0.082 0.000 1.155 226 N CA -0.314 52.682 53.050 -0.090 0.000 0.822 226 N CB 2.600 40.894 38.487 -0.321 0.000 1.619 226 N HN 0.313 nan 8.380 nan 0.000 0.476 227 I N 2.318 122.803 120.570 -0.142 0.000 2.355 227 I HA 0.332 4.500 4.170 -0.004 0.000 0.288 227 I C -0.853 175.257 176.117 -0.011 0.000 0.999 227 I CA -0.298 61.000 61.300 -0.003 0.000 1.163 227 I CB 0.430 38.450 38.000 0.033 0.000 1.316 227 I HN 0.341 nan 8.210 nan 0.000 0.454 228 Y N 3.485 123.895 120.300 0.185 0.000 2.496 228 Y HA 0.568 5.116 4.550 -0.004 0.000 0.331 228 Y C 0.515 176.557 175.900 0.237 0.000 1.140 228 Y CA -1.026 57.198 58.100 0.207 0.000 1.166 228 Y CB 0.892 39.502 38.460 0.250 0.000 1.249 228 Y HN 0.425 nan 8.280 nan 0.000 0.479 229 E N 0.404 120.812 120.200 0.347 0.000 2.349 229 E HA 0.043 4.391 4.350 -0.004 0.000 0.262 229 E C 0.819 177.619 176.600 0.334 0.000 1.088 229 E CA -0.058 56.493 56.400 0.252 0.000 0.899 229 E CB 0.872 30.668 29.700 0.159 0.000 1.044 229 E HN 0.680 nan 8.360 nan 0.000 0.420 230 Q N 1.833 121.762 119.800 0.215 0.000 2.368 230 Q HA -0.171 4.167 4.340 -0.004 0.000 0.210 230 Q C 0.462 176.624 176.000 0.270 0.000 0.982 230 Q CA 1.557 57.500 55.803 0.234 0.000 0.884 230 Q CB 0.029 28.798 28.738 0.051 0.000 0.933 230 Q HN 0.545 nan 8.270 nan 0.000 0.460 231 N N -0.806 117.995 118.700 0.169 0.000 2.187 231 N HA 0.012 4.749 4.740 -0.004 0.000 0.212 231 N C -0.931 174.607 175.510 0.047 0.000 1.152 231 N CA 0.029 53.134 53.050 0.092 0.000 0.872 231 N CB 0.766 39.286 38.487 0.054 0.000 1.025 231 N HN 0.010 nan 8.380 nan 0.000 0.514 232 D N 0.426 120.875 120.400 0.081 0.000 2.763 232 D HA 0.295 4.933 4.640 -0.004 0.000 0.235 232 D C -0.348 175.976 176.300 0.041 0.000 1.334 232 D CA -0.390 53.627 54.000 0.028 0.000 0.950 232 D CB 1.498 42.334 40.800 0.061 0.000 1.433 232 D HN -0.047 nan 8.370 nan 0.000 0.580 233 R N 2.806 123.198 120.500 -0.181 0.000 2.543 233 R HA 0.251 4.589 4.340 -0.004 0.000 0.323 233 R C 0.774 176.915 176.300 -0.265 0.000 1.002 233 R CA -0.020 55.798 56.100 -0.470 0.000 1.106 233 R CB 0.694 30.354 30.300 -1.067 0.000 1.280 233 R HN 0.263 nan 8.270 nan 0.000 0.549 234 L N -0.750 120.468 121.223 -0.008 0.000 2.470 234 L HA 0.176 4.514 4.340 -0.004 0.000 0.219 234 L C 0.294 177.301 176.870 0.228 0.000 1.071 234 L CA 1.054 55.938 54.840 0.074 0.000 0.850 234 L CB 0.629 42.647 42.059 -0.068 0.000 1.040 234 L HN -0.136 nan 8.230 nan 0.000 0.475 235 T N 0.360 115.064 114.554 0.251 0.000 2.815 235 T HA 0.451 4.799 4.350 -0.004 0.000 0.289 235 T C -2.612 172.124 174.700 0.059 0.000 1.000 235 T CA -1.447 60.742 62.100 0.148 0.000 0.958 235 T CB 1.715 70.614 68.868 0.052 0.000 0.944 235 T HN -0.276 nan 8.240 nan 0.000 0.442 236 P HA 0.225 nan 4.420 nan 0.000 0.267 236 P C 0.795 177.948 177.300 -0.245 0.000 1.205 236 P CA -0.435 62.332 63.100 -0.554 0.000 0.765 236 P CB 0.778 32.174 31.700 -0.506 0.000 0.828 237 K N 2.219 122.506 120.400 -0.188 0.000 2.137 237 K HA 0.140 4.457 4.320 -0.004 0.000 0.202 237 K C 0.638 177.186 176.600 -0.087 0.000 1.052 237 K CA 1.155 57.402 56.287 -0.066 0.000 0.961 237 K CB 0.298 32.812 32.500 0.023 0.000 0.741 237 K HN 0.417 nan 8.250 nan 0.000 0.452 238 I N -0.371 120.113 120.570 -0.142 0.000 2.769 238 I HA 0.335 4.502 4.170 -0.004 0.000 0.298 238 I C 0.352 176.248 176.117 -0.368 0.000 1.128 238 I CA -0.917 60.248 61.300 -0.224 0.000 1.031 238 I CB 1.437 39.359 38.000 -0.131 0.000 1.235 238 I HN -0.083 nan 8.210 nan 0.000 0.423 239 G N 2.784 111.276 108.800 -0.514 0.000 2.568 239 G HA2 0.772 4.729 3.960 -0.004 0.000 0.313 239 G HA3 0.772 4.729 3.960 -0.004 0.000 0.313 239 G C -1.604 172.847 174.900 -0.748 0.000 1.227 239 G CA -0.317 44.512 45.100 -0.451 0.000 0.979 239 G HN 0.337 nan 8.290 nan 0.000 0.486 240 F N 0.145 119.979 119.950 -0.194 0.000 2.883 240 F HA 0.300 4.825 4.527 -0.004 0.000 0.383 240 F C -2.413 173.215 175.800 -0.286 0.000 1.342 240 F CA -1.127 56.763 58.000 -0.184 0.000 1.150 240 F CB 1.714 40.613 39.000 -0.168 0.000 2.189 240 F HN 0.151 nan 8.300 nan 0.000 0.593 241 P HA -0.036 nan 4.420 nan 0.000 0.269 241 P C 0.803 177.983 177.300 -0.201 0.000 1.217 241 P CA 0.232 63.158 63.100 -0.291 0.000 0.783 241 P CB 0.730 32.343 31.700 -0.145 0.000 0.898 242 W N 0.704 121.946 121.300 -0.097 0.000 2.335 242 W HA -0.226 4.431 4.660 -0.004 0.000 0.311 242 W C 2.567 179.104 176.519 0.029 0.000 1.213 242 W CA 1.432 58.748 57.345 -0.050 0.000 1.274 242 W CB -1.446 27.889 29.460 -0.210 0.000 1.148 242 W HN 0.353 nan 8.180 nan 0.000 0.498 243 S N 0.239 116.077 115.700 0.229 0.000 2.440 243 S HA -0.232 4.235 4.470 -0.004 0.000 0.238 243 S C 1.274 175.956 174.600 0.137 0.000 1.010 243 S CA 1.589 59.898 58.200 0.181 0.000 0.972 243 S CB -0.461 62.828 63.200 0.148 0.000 0.774 243 S HN 0.439 nan 8.310 nan 0.000 0.501 244 E N 0.275 120.549 120.200 0.123 0.000 2.463 244 E HA 0.256 4.604 4.350 -0.004 0.000 0.193 244 E C -0.411 176.292 176.600 0.172 0.000 1.041 244 E CA -0.113 56.358 56.400 0.119 0.000 0.879 244 E CB 0.301 30.049 29.700 0.080 0.000 0.997 244 E HN 0.560 nan 8.360 nan 0.000 0.478 245 I N 1.310 121.995 120.570 0.190 0.000 2.406 245 I HA 0.217 4.385 4.170 -0.004 0.000 0.290 245 I C 1.013 177.209 176.117 0.133 0.000 0.999 245 I CA -0.247 61.164 61.300 0.186 0.000 1.124 245 I CB 1.563 39.708 38.000 0.241 0.000 1.289 245 I HN 0.067 nan 8.210 nan 0.000 0.441 246 R N 3.811 124.365 120.500 0.089 0.000 2.373 246 R HA 0.305 4.642 4.340 -0.004 0.000 0.221 246 R C 0.097 176.403 176.300 0.010 0.000 0.893 246 R CA -0.011 56.118 56.100 0.049 0.000 1.049 246 R CB 0.755 31.080 30.300 0.042 0.000 1.119 246 R HN 0.673 nan 8.270 nan 0.000 0.535 247 N N 1.066 119.771 118.700 0.009 0.000 3.186 247 N HA 0.117 4.854 4.740 -0.004 0.000 0.230 247 N C -1.732 173.747 175.510 -0.052 0.000 1.062 247 N CA -0.532 52.495 53.050 -0.038 0.000 1.084 247 N CB 1.774 40.226 38.487 -0.057 0.000 1.662 247 N HN 0.195 nan 8.380 nan 0.000 0.627 248 I N -0.398 120.123 120.570 -0.082 0.000 2.689 248 I HA 0.819 4.987 4.170 -0.004 0.000 0.299 248 I C -0.415 175.493 176.117 -0.350 0.000 1.059 248 I CA -0.580 60.632 61.300 -0.147 0.000 1.055 248 I CB 1.188 39.252 38.000 0.108 0.000 1.243 248 I HN 0.459 nan 8.210 nan 0.000 0.425 249 S N 2.847 118.130 115.700 -0.695 0.000 2.683 249 S HA 0.852 5.320 4.470 -0.004 0.000 0.269 249 S C -1.261 172.768 174.600 -0.952 0.000 1.165 249 S CA -0.524 57.220 58.200 -0.760 0.000 0.840 249 S CB 1.891 64.787 63.200 -0.507 0.000 1.169 249 S HN 0.905 nan 8.310 nan 0.000 0.490 250 F N -0.269 119.326 119.950 -0.593 0.000 2.745 250 F HA 0.805 5.330 4.527 -0.004 0.000 0.316 250 F C -1.208 174.450 175.800 -0.237 0.000 1.155 250 F CA -0.822 56.901 58.000 -0.461 0.000 0.937 250 F CB 1.190 39.985 39.000 -0.341 0.000 1.361 250 F HN 0.471 nan 8.300 nan 0.000 0.472 251 N N 1.783 120.634 118.700 0.252 0.000 2.751 251 N HA 0.156 4.893 4.740 -0.004 0.000 0.238 251 N C -1.609 174.016 175.510 0.190 0.000 1.351 251 N CA -0.028 53.129 53.050 0.177 0.000 0.751 251 N CB 0.735 39.238 38.487 0.027 0.000 1.342 251 N HN 0.927 nan 8.380 nan 0.000 0.540 252 D N 3.026 123.571 120.400 0.242 0.000 3.205 252 D HA -0.206 4.431 4.640 -0.004 0.000 0.227 252 D C -0.162 176.193 176.300 0.092 0.000 1.171 252 D CA 1.601 55.667 54.000 0.109 0.000 0.929 252 D CB -0.542 40.313 40.800 0.093 0.000 0.900 252 D HN 0.761 nan 8.370 nan 0.000 0.404 253 K N -0.988 119.436 120.400 0.039 0.000 3.548 253 K HA -0.260 4.058 4.320 -0.004 0.000 0.296 253 K C 0.210 176.874 176.600 0.107 0.000 1.324 253 K CA 1.209 57.559 56.287 0.105 0.000 0.976 253 K CB -1.048 31.561 32.500 0.181 0.000 1.294 253 K HN 0.573 nan 8.250 nan 0.000 0.464 254 K N 1.001 121.392 120.400 -0.015 0.000 2.450 254 K HA 0.399 4.717 4.320 -0.004 0.000 0.257 254 K C -1.304 175.111 176.600 -0.309 0.000 0.953 254 K CA -0.557 55.528 56.287 -0.336 0.000 0.844 254 K CB 0.734 33.136 32.500 -0.163 0.000 1.103 254 K HN -0.024 nan 8.250 nan 0.000 0.429 255 F N 3.414 122.915 119.950 -0.748 0.000 2.432 255 F HA 0.509 5.034 4.527 -0.003 0.000 0.329 255 F C -0.741 174.719 175.800 -0.567 0.000 1.076 255 F CA -0.404 57.154 58.000 -0.736 0.000 1.018 255 F CB 1.573 39.632 39.000 -1.569 0.000 1.201 255 F HN 0.135 nan 8.300 nan 0.000 0.489 256 V N 5.951 125.573 119.914 -0.486 0.000 2.569 256 V HA 0.346 4.463 4.120 -0.004 0.000 0.301 256 V C -0.545 175.471 176.094 -0.130 0.000 1.044 256 V CA -0.698 61.465 62.300 -0.229 0.000 0.874 256 V CB 1.735 33.417 31.823 -0.235 0.000 1.002 256 V HN 0.498 nan 8.190 nan 0.000 0.424 257 I N 4.667 125.243 120.570 0.010 0.000 2.388 257 I HA 0.391 4.558 4.170 -0.004 0.000 0.281 257 I C 0.264 176.412 176.117 0.052 0.000 1.046 257 I CA -0.530 60.765 61.300 -0.008 0.000 1.187 257 I CB 0.877 38.730 38.000 -0.245 0.000 1.351 257 I HN 0.446 nan 8.210 nan 0.000 0.472 258 K N 7.084 127.502 120.400 0.030 0.000 2.349 258 K HA 0.289 4.606 4.320 -0.004 0.000 0.289 258 K C -2.413 174.245 176.600 0.096 0.000 1.064 258 K CA -1.563 54.755 56.287 0.053 0.000 0.947 258 K CB 0.382 32.888 32.500 0.009 0.000 1.007 258 K HN 0.178 nan 8.250 nan 0.000 0.478 259 P HA -0.026 nan 4.420 nan 0.000 0.269 259 P C 0.410 177.768 177.300 0.098 0.000 1.215 259 P CA -0.154 63.033 63.100 0.145 0.000 0.780 259 P CB 0.612 32.398 31.700 0.143 0.000 0.898 260 I N 0.686 121.314 120.570 0.097 0.000 3.708 260 I HA 0.075 4.242 4.170 -0.004 0.000 0.302 260 I C 0.430 176.583 176.117 0.060 0.000 1.255 260 I CA 0.724 62.068 61.300 0.073 0.000 1.362 260 I CB -0.063 37.987 38.000 0.083 0.000 1.100 260 I HN 0.345 nan 8.210 nan 0.000 0.434 261 D N 2.540 122.978 120.400 0.064 0.000 2.344 261 D HA -0.068 4.569 4.640 -0.004 0.000 0.244 261 D C 0.114 176.439 176.300 0.042 0.000 1.134 261 D CA -0.290 53.739 54.000 0.048 0.000 0.930 261 D CB 1.026 41.852 40.800 0.043 0.000 1.175 261 D HN -0.024 nan 8.370 nan 0.000 0.437 262 K N 2.379 122.798 120.400 0.032 0.000 2.290 262 K HA -0.266 4.051 4.320 -0.004 0.000 0.237 262 K C -0.094 176.524 176.600 0.031 0.000 1.358 262 K CA 0.226 56.529 56.287 0.027 0.000 1.371 262 K CB -0.438 32.075 32.500 0.021 0.000 0.826 262 K HN 0.306 nan 8.250 nan 0.000 0.512 263 K N 1.563 121.982 120.400 0.032 0.000 4.637 263 K HA -0.241 4.077 4.320 -0.004 0.000 0.266 263 K C -0.503 176.120 176.600 0.039 0.000 0.693 263 K CA 1.011 57.319 56.287 0.035 0.000 0.637 263 K CB -1.191 31.324 32.500 0.025 0.000 2.120 263 K HN 0.530 nan 8.250 nan 0.000 0.385 264 A N 3.838 126.689 122.820 0.052 0.000 2.260 264 A HA 0.533 4.850 4.320 -0.004 0.000 0.278 264 A C -1.453 176.171 177.584 0.066 0.000 1.269 264 A CA -0.786 51.285 52.037 0.057 0.000 0.824 264 A CB -0.271 18.771 19.000 0.071 0.000 1.238 264 A HN 0.552 nan 8.150 nan 0.000 0.507 265 P HA 0.210 nan 4.420 nan 0.000 0.330 265 P C -0.777 176.579 177.300 0.094 0.000 1.436 265 P CA 0.405 63.547 63.100 0.069 0.000 0.845 265 P CB 0.157 31.893 31.700 0.061 0.000 2.027 266 D N -2.281 118.179 120.400 0.101 0.000 2.318 266 D HA 0.250 4.887 4.640 -0.004 0.000 0.233 266 D C -1.489 174.898 176.300 0.145 0.000 1.348 266 D CA -0.381 53.689 54.000 0.118 0.000 0.983 266 D CB -0.114 40.719 40.800 0.054 0.000 1.416 266 D HN -0.058 nan 8.370 nan 0.000 0.558 267 F N 2.837 122.862 119.950 0.126 0.000 2.538 267 F HA 0.435 4.959 4.527 -0.005 0.000 0.371 267 F C -0.424 175.402 175.800 0.043 0.000 1.087 267 F CA 0.157 58.245 58.000 0.146 0.000 1.250 267 F CB 0.506 39.678 39.000 0.286 0.000 1.110 267 F HN 0.053 nan 8.300 nan 0.000 0.570 268 V N 7.283 127.329 119.914 0.221 0.000 2.841 268 V HA 0.524 4.641 4.120 -0.004 0.000 0.310 268 V C -0.784 175.409 176.094 0.165 0.000 1.090 268 V CA -0.763 61.582 62.300 0.075 0.000 0.930 268 V CB 1.817 33.582 31.823 -0.097 0.000 1.014 268 V HN 0.603 nan 8.190 nan 0.000 0.425 269 F N 2.347 122.336 119.950 0.066 0.000 2.664 269 F HA 0.883 5.409 4.527 -0.003 0.000 0.317 269 F C -1.875 173.793 175.800 -0.221 0.000 1.108 269 F CA -1.687 56.361 58.000 0.081 0.000 0.957 269 F CB 1.571 40.723 39.000 0.255 0.000 1.365 269 F HN 0.343 nan 8.300 nan 0.000 0.475 270 Y N 1.103 121.669 120.300 0.443 0.000 2.361 270 Y HA 0.750 5.296 4.550 -0.005 0.000 0.337 270 Y C 0.012 176.076 175.900 0.273 0.000 0.965 270 Y CA -1.148 57.117 58.100 0.274 0.000 1.091 270 Y CB 1.949 40.494 38.460 0.142 0.000 1.182 270 Y HN 1.020 nan 8.280 nan 0.000 0.450 271 A N 5.153 128.180 122.820 0.345 0.000 2.312 271 A HA 0.620 4.937 4.320 -0.004 0.000 0.328 271 A C -1.777 175.903 177.584 0.159 0.000 1.158 271 A CA -1.727 50.444 52.037 0.222 0.000 0.821 271 A CB 0.814 19.911 19.000 0.162 0.000 1.170 271 A HN 0.536 nan 8.150 nan 0.000 0.490 272 P HA -0.125 nan 4.420 nan 0.000 0.208 272 P C 0.055 177.393 177.300 0.064 0.000 1.195 272 P CA 1.076 64.241 63.100 0.108 0.000 0.927 272 P CB 0.019 31.807 31.700 0.145 0.000 0.778 273 R N -0.843 119.670 120.500 0.021 0.000 2.546 273 R HA 0.204 4.541 4.340 -0.004 0.000 0.266 273 R C 1.471 177.722 176.300 -0.081 0.000 1.086 273 R CA -0.682 55.388 56.100 -0.050 0.000 1.160 273 R CB -0.184 30.023 30.300 -0.154 0.000 1.138 273 R HN 0.073 nan 8.270 nan 0.000 0.567 274 L N 2.354 123.525 121.223 -0.087 0.000 2.072 274 L HA -0.118 4.219 4.340 -0.004 0.000 0.205 274 L C 2.476 179.233 176.870 -0.188 0.000 1.079 274 L CA 1.597 56.366 54.840 -0.118 0.000 0.752 274 L CB -0.461 41.560 42.059 -0.063 0.000 0.906 274 L HN 0.622 nan 8.230 nan 0.000 0.436 275 R N -0.571 119.831 120.500 -0.162 0.000 2.113 275 R HA -0.234 4.103 4.340 -0.004 0.000 0.244 275 R C 2.063 178.254 176.300 -0.183 0.000 1.142 275 R CA 2.005 58.011 56.100 -0.157 0.000 0.953 275 R CB -1.500 28.702 30.300 -0.163 0.000 0.860 275 R HN 0.258 nan 8.270 nan 0.000 0.438 276 I N 2.037 122.482 120.570 -0.209 0.000 2.181 276 I HA -0.335 3.832 4.170 -0.004 0.000 0.247 276 I C 2.069 178.053 176.117 -0.222 0.000 1.081 276 I CA 1.243 62.458 61.300 -0.142 0.000 1.340 276 I CB -1.058 36.912 38.000 -0.051 0.000 1.036 276 I HN 0.349 nan 8.210 nan 0.000 0.417 277 N N -0.133 118.392 118.700 -0.291 0.000 2.106 277 N HA -0.187 4.550 4.740 -0.004 0.000 0.188 277 N C 1.821 177.058 175.510 -0.455 0.000 1.029 277 N CA 0.952 53.742 53.050 -0.434 0.000 0.848 277 N CB 0.033 38.012 38.487 -0.847 0.000 1.007 277 N HN 0.364 nan 8.380 nan 0.000 0.423 278 K N 0.831 120.956 120.400 -0.457 0.000 2.063 278 K HA -0.153 4.164 4.320 -0.004 0.000 0.208 278 K C 2.110 178.749 176.600 0.065 0.000 1.048 278 K CA 1.180 57.438 56.287 -0.048 0.000 0.928 278 K CB -0.062 32.449 32.500 0.019 0.000 0.713 278 K HN 0.192 nan 8.250 nan 0.000 0.442 279 R N 0.661 121.154 120.500 -0.011 0.000 2.070 279 R HA -0.080 4.258 4.340 -0.004 0.000 0.233 279 R C 2.396 178.694 176.300 -0.003 0.000 1.137 279 R CA 1.461 57.596 56.100 0.057 0.000 0.945 279 R CB -0.468 29.898 30.300 0.110 0.000 0.845 279 R HN 0.163 nan 8.270 nan 0.000 0.430 280 I N 0.781 121.186 120.570 -0.275 0.000 2.151 280 I HA -0.302 3.866 4.170 -0.004 0.000 0.243 280 I C 2.289 178.411 176.117 0.009 0.000 1.080 280 I CA 1.041 62.103 61.300 -0.395 0.000 1.339 280 I CB -0.283 37.321 38.000 -0.660 0.000 1.039 280 I HN 0.169 nan 8.210 nan 0.000 0.409 281 L N 0.834 122.194 121.223 0.229 0.000 2.275 281 L HA -0.039 4.299 4.340 -0.004 0.000 0.215 281 L C 2.327 179.334 176.870 0.229 0.000 1.119 281 L CA 1.727 56.778 54.840 0.351 0.000 0.790 281 L CB -0.713 41.643 42.059 0.495 0.000 0.919 281 L HN 0.157 nan 8.230 nan 0.000 0.443 282 A N -0.723 122.217 122.820 0.201 0.000 1.854 282 A HA -0.071 4.247 4.320 -0.004 0.000 0.214 282 A C 2.051 179.771 177.584 0.226 0.000 1.192 282 A CA 1.384 53.534 52.037 0.188 0.000 0.611 282 A CB -0.815 18.297 19.000 0.187 0.000 0.832 282 A HN 0.340 nan 8.150 nan 0.000 0.442 283 L N 0.176 121.552 121.223 0.256 0.000 2.013 283 L HA -0.249 4.089 4.340 -0.004 0.000 0.212 283 L C 2.780 179.870 176.870 0.367 0.000 1.073 283 L CA 1.608 56.655 54.840 0.344 0.000 0.753 283 L CB -1.640 40.624 42.059 0.341 0.000 0.890 283 L HN 0.548 nan 8.230 nan 0.000 0.432 284 C N -1.113 118.369 119.300 0.303 0.000 2.413 284 C HA -0.251 4.206 4.460 -0.004 0.000 0.278 284 C C 2.855 177.894 174.990 0.082 0.000 1.224 284 C CA 0.781 59.994 59.018 0.325 0.000 1.732 284 C CB -0.724 27.218 27.740 0.335 0.000 2.050 284 C HN 0.513 nan 8.230 nan 0.000 0.463 285 M N 0.914 120.545 119.600 0.052 0.000 2.108 285 M HA -0.062 4.415 4.480 -0.004 0.000 0.261 285 M C 2.308 178.560 176.300 -0.080 0.000 1.066 285 M CA 2.084 57.351 55.300 -0.055 0.000 1.107 285 M CB -2.163 30.425 32.600 -0.020 0.000 1.356 285 M HN 0.587 nan 8.290 nan 0.000 0.406 286 G N 0.861 109.660 108.800 -0.001 0.000 2.511 286 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.216 286 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.216 286 G C 1.504 176.140 174.900 -0.440 0.000 1.218 286 G CA 0.813 45.788 45.100 -0.209 0.000 0.788 286 G HN 0.418 nan 8.290 nan 0.000 0.560 287 N N 0.039 118.680 118.700 -0.099 0.000 2.104 287 N HA -0.149 4.589 4.740 -0.004 0.000 0.190 287 N C 1.937 177.377 175.510 -0.116 0.000 1.024 287 N CA 1.218 54.289 53.050 0.035 0.000 0.853 287 N CB -0.490 38.283 38.487 0.476 0.000 1.008 287 N HN 0.433 nan 8.380 nan 0.000 0.424 288 H N 1.155 119.906 119.070 -0.532 0.000 2.389 288 H HA -0.053 4.501 4.556 -0.004 0.000 0.299 288 H C 1.792 176.868 175.328 -0.419 0.000 1.081 288 H CA 1.347 56.851 56.048 -0.906 0.000 1.345 288 H CB 0.272 29.282 29.762 -1.254 0.000 1.393 288 H HN 0.337 nan 8.280 nan 0.000 0.520 289 E N 0.365 120.455 120.200 -0.184 0.000 2.077 289 E HA -0.121 4.226 4.350 -0.004 0.000 0.193 289 E C 2.556 179.022 176.600 -0.223 0.000 0.989 289 E CA 1.045 57.348 56.400 -0.161 0.000 0.800 289 E CB -0.055 29.536 29.700 -0.181 0.000 0.746 289 E HN 0.449 nan 8.360 nan 0.000 0.452 290 L N -0.196 120.870 121.223 -0.263 0.000 2.156 290 L HA -0.129 4.209 4.340 -0.004 0.000 0.208 290 L C 2.339 179.136 176.870 -0.122 0.000 1.095 290 L CA 0.920 55.627 54.840 -0.222 0.000 0.770 290 L CB -0.450 41.468 42.059 -0.234 0.000 0.914 290 L HN 0.291 nan 8.230 nan 0.000 0.439 291 Y N 0.507 120.663 120.300 -0.239 0.000 2.128 291 Y HA -0.318 4.229 4.550 -0.004 0.000 0.284 291 Y C 2.656 178.413 175.900 -0.239 0.000 1.154 291 Y CA 1.721 59.708 58.100 -0.190 0.000 1.149 291 Y CB 0.001 38.277 38.460 -0.307 0.000 0.976 291 Y HN 0.041 nan 8.280 nan 0.000 0.505 292 M N -0.266 119.190 119.600 -0.239 0.000 2.099 292 M HA -0.190 4.287 4.480 -0.004 0.000 0.262 292 M C 2.163 178.338 176.300 -0.210 0.000 1.067 292 M CA 1.465 56.629 55.300 -0.226 0.000 1.124 292 M CB -1.032 31.474 32.600 -0.157 0.000 1.353 292 M HN 0.226 nan 8.290 nan 0.000 0.410 293 R N 0.686 121.062 120.500 -0.206 0.000 2.112 293 R HA -0.158 4.179 4.340 -0.004 0.000 0.242 293 R C 2.178 178.359 176.300 -0.199 0.000 1.137 293 R CA 1.676 57.649 56.100 -0.211 0.000 0.944 293 R CB -0.850 29.291 30.300 -0.265 0.000 0.857 293 R HN 0.472 nan 8.270 nan 0.000 0.435 294 R N -0.001 120.381 120.500 -0.196 0.000 2.159 294 R HA -0.062 4.276 4.340 -0.004 0.000 0.237 294 R C 2.272 178.474 176.300 -0.164 0.000 1.131 294 R CA 0.997 57.000 56.100 -0.161 0.000 0.982 294 R CB -0.150 30.066 30.300 -0.140 0.000 0.868 294 R HN 0.094 nan 8.270 nan 0.000 0.453 295 R N 1.093 121.469 120.500 -0.206 0.000 2.090 295 R HA 0.030 4.367 4.340 -0.004 0.000 0.228 295 R C 0.551 176.779 176.300 -0.120 0.000 1.110 295 R CA 0.992 56.988 56.100 -0.174 0.000 0.973 295 R CB -0.178 30.001 30.300 -0.202 0.000 0.869 295 R HN 0.094 nan 8.270 nan 0.000 0.440 296 K N 1.258 121.587 120.400 -0.119 0.000 2.120 296 K HA 0.286 4.603 4.320 -0.004 0.000 0.245 296 K C -2.147 174.399 176.600 -0.090 0.000 1.024 296 K CA -2.351 53.880 56.287 -0.094 0.000 0.906 296 K CB -0.660 31.782 32.500 -0.097 0.000 1.051 296 K HN -0.105 nan 8.250 nan 0.000 0.491 297 P HA 0.009 nan 4.420 nan 0.000 0.268 297 P C -0.586 176.667 177.300 -0.077 0.000 1.208 297 P CA 0.007 63.068 63.100 -0.065 0.000 0.777 297 P CB 0.319 31.988 31.700 -0.051 0.000 0.875 298 D N 0.001 120.361 120.400 -0.066 0.000 2.478 298 D HA 0.008 4.646 4.640 -0.004 0.000 0.234 298 D C 1.173 177.425 176.300 -0.080 0.000 1.154 298 D CA 0.547 54.503 54.000 -0.074 0.000 0.874 298 D CB 0.339 41.114 40.800 -0.042 0.000 1.198 298 D HN 0.399 nan 8.370 nan 0.000 0.455 299 T N -0.561 113.929 114.554 -0.107 0.000 3.976 299 T HA 0.025 4.373 4.350 -0.004 0.000 0.393 299 T C 1.219 175.886 174.700 -0.056 0.000 1.208 299 T CA -0.044 61.997 62.100 -0.098 0.000 0.970 299 T CB 0.127 68.910 68.868 -0.141 0.000 1.759 299 T HN 0.261 nan 8.240 nan 0.000 0.527 300 I N -0.107 120.438 120.570 -0.041 0.000 3.300 300 I HA 0.290 4.458 4.170 -0.004 0.000 0.279 300 I C 2.556 178.678 176.117 0.008 0.000 1.172 300 I CA 0.653 61.944 61.300 -0.014 0.000 1.431 300 I CB -0.477 37.517 38.000 -0.011 0.000 1.240 300 I HN 0.884 nan 8.210 nan 0.000 0.453 301 E N 0.094 120.303 120.200 0.015 0.000 2.058 301 E HA -0.214 4.133 4.350 -0.004 0.000 0.194 301 E C 2.172 178.825 176.600 0.089 0.000 0.997 301 E CA 2.099 58.537 56.400 0.064 0.000 0.801 301 E CB -0.031 29.727 29.700 0.096 0.000 0.746 301 E HN 0.316 nan 8.360 nan 0.000 0.450 302 V N 1.121 121.073 119.914 0.063 0.000 2.255 302 V HA -0.328 3.790 4.120 -0.004 0.000 0.247 302 V C 2.474 178.609 176.094 0.068 0.000 1.051 302 V CA 2.287 64.639 62.300 0.088 0.000 1.018 302 V CB -0.612 31.220 31.823 0.014 0.000 0.641 302 V HN 0.381 nan 8.190 nan 0.000 0.445 303 Q N -0.975 118.844 119.800 0.033 0.000 2.152 303 Q HA -0.325 4.012 4.340 -0.004 0.000 0.206 303 Q C 2.345 178.367 176.000 0.037 0.000 0.985 303 Q CA 2.000 57.820 55.803 0.027 0.000 0.863 303 Q CB -0.164 28.580 28.738 0.010 0.000 0.904 303 Q HN 0.630 nan 8.270 nan 0.000 0.422 304 Q N -0.129 119.697 119.800 0.044 0.000 2.046 304 Q HA -0.094 4.243 4.340 -0.004 0.000 0.200 304 Q C 1.936 177.970 176.000 0.058 0.000 0.975 304 Q CA 1.440 57.270 55.803 0.045 0.000 0.836 304 Q CB 0.014 28.780 28.738 0.047 0.000 0.896 304 Q HN 0.366 nan 8.270 nan 0.000 0.428 305 M N -0.060 119.589 119.600 0.082 0.000 2.059 305 M HA -0.210 4.267 4.480 -0.004 0.000 0.259 305 M C 1.962 178.312 176.300 0.082 0.000 1.072 305 M CA 1.596 56.953 55.300 0.096 0.000 1.117 305 M CB -0.280 32.407 32.600 0.145 0.000 1.320 305 M HN 0.020 nan 8.290 nan 0.000 0.408 306 K N 0.127 120.577 120.400 0.084 0.000 2.218 306 K HA -0.177 4.141 4.320 -0.004 0.000 0.205 306 K C 1.926 178.556 176.600 0.050 0.000 1.046 306 K CA 1.411 57.739 56.287 0.068 0.000 0.933 306 K CB -0.237 32.299 32.500 0.060 0.000 0.728 306 K HN 0.360 nan 8.250 nan 0.000 0.454 307 A N 1.717 124.563 122.820 0.044 0.000 1.843 307 A HA -0.174 4.144 4.320 -0.004 0.000 0.213 307 A C 1.910 179.514 177.584 0.034 0.000 1.202 307 A CA 1.003 53.059 52.037 0.032 0.000 0.607 307 A CB -0.464 18.550 19.000 0.025 0.000 0.847 307 A HN 0.445 nan 8.150 nan 0.000 0.445 308 Q N -0.400 119.423 119.800 0.039 0.000 2.557 308 Q HA 0.246 4.583 4.340 -0.004 0.000 0.217 308 Q C 1.299 177.326 176.000 0.044 0.000 0.978 308 Q CA 0.799 56.625 55.803 0.039 0.000 0.950 308 Q CB -0.294 28.468 28.738 0.040 0.000 0.991 308 Q HN 0.518 nan 8.270 nan 0.000 0.533 309 A N 1.528 124.376 122.820 0.048 0.000 1.938 309 A HA 0.091 4.408 4.320 -0.004 0.000 0.207 309 A C 2.045 179.659 177.584 0.049 0.000 1.292 309 A CA 0.269 52.337 52.037 0.050 0.000 0.700 309 A CB 0.021 19.054 19.000 0.056 0.000 0.947 309 A HN 0.272 nan 8.150 nan 0.000 0.476 310 R N 0.646 121.174 120.500 0.046 0.000 2.091 310 R HA -0.136 4.201 4.340 -0.004 0.000 0.238 310 R C 1.950 178.290 176.300 0.066 0.000 1.136 310 R CA 1.782 57.912 56.100 0.049 0.000 0.959 310 R CB -0.377 29.943 30.300 0.034 0.000 0.856 310 R HN 0.656 nan 8.270 nan 0.000 0.437 311 E N 0.391 120.621 120.200 0.050 0.000 2.150 311 E HA -0.206 4.141 4.350 -0.004 0.000 0.193 311 E C 1.873 178.527 176.600 0.089 0.000 0.985 311 E CA 0.954 57.389 56.400 0.057 0.000 0.814 311 E CB 0.021 29.736 29.700 0.025 0.000 0.752 311 E HN 0.291 nan 8.360 nan 0.000 0.466 312 E N 1.778 122.018 120.200 0.066 0.000 2.150 312 E HA -0.191 4.157 4.350 -0.004 0.000 0.193 312 E C 1.916 178.553 176.600 0.061 0.000 0.985 312 E CA 1.219 57.654 56.400 0.058 0.000 0.814 312 E CB 0.073 29.799 29.700 0.045 0.000 0.752 312 E HN 0.081 nan 8.360 nan 0.000 0.466 313 K N -0.606 119.836 120.400 0.069 0.000 2.007 313 K HA -0.201 4.116 4.320 -0.004 0.000 0.206 313 K C 2.385 179.027 176.600 0.071 0.000 1.047 313 K CA 1.407 57.730 56.287 0.060 0.000 0.937 313 K CB -0.405 32.130 32.500 0.059 0.000 0.718 313 K HN 0.280 nan 8.250 nan 0.000 0.438 314 H N 0.359 119.438 119.070 0.014 0.000 2.390 314 H HA -0.167 4.387 4.556 -0.004 0.000 0.298 314 H C 1.784 177.120 175.328 0.013 0.000 1.106 314 H CA 1.953 58.009 56.048 0.013 0.000 1.297 314 H CB 0.293 30.063 29.762 0.013 0.000 1.375 314 H HN 0.275 nan 8.280 nan 0.000 0.509 315 Q N 1.281 121.141 119.800 0.100 0.000 2.488 315 Q HA -0.032 4.306 4.340 -0.004 0.000 0.211 315 Q C 0.982 176.974 176.000 -0.013 0.000 0.967 315 Q CA 0.986 56.818 55.803 0.048 0.000 0.926 315 Q CB 0.091 28.872 28.738 0.072 0.000 0.992 315 Q HN 0.413 nan 8.270 nan 0.000 0.506 316 K N -1.092 119.293 120.400 -0.026 0.000 2.438 316 K HA 0.197 4.514 4.320 -0.004 0.000 0.205 316 K C 0.874 177.444 176.600 -0.050 0.000 1.033 316 K CA -0.011 56.260 56.287 -0.026 0.000 1.089 316 K CB 0.708 33.206 32.500 -0.003 0.000 0.857 316 K HN 0.193 nan 8.250 nan 0.000 0.522 317 Q N -0.325 119.411 119.800 -0.107 0.000 2.396 317 Q HA 0.179 4.516 4.340 -0.004 0.000 0.220 317 Q C 1.639 177.560 176.000 -0.131 0.000 0.900 317 Q CA 0.414 56.147 55.803 -0.116 0.000 0.925 317 Q CB 0.469 29.111 28.738 -0.160 0.000 1.065 317 Q HN 0.165 nan 8.270 nan 0.000 0.535 318 M N 0.425 119.922 119.600 -0.171 0.000 2.191 318 M HA -0.059 4.418 4.480 -0.004 0.000 0.262 318 M C 2.010 178.273 176.300 -0.062 0.000 1.083 318 M CA 1.352 56.578 55.300 -0.124 0.000 1.154 318 M CB -0.923 31.597 32.600 -0.134 0.000 1.344 318 M HN 0.193 nan 8.290 nan 0.000 0.431 319 E N 0.536 120.707 120.200 -0.049 0.000 2.118 319 E HA -0.239 4.108 4.350 -0.004 0.000 0.195 319 E C 2.234 178.822 176.600 -0.020 0.000 0.992 319 E CA 1.133 57.518 56.400 -0.024 0.000 0.804 319 E CB -0.021 29.670 29.700 -0.014 0.000 0.741 319 E HN 0.212 nan 8.360 nan 0.000 0.458 320 R N 0.104 120.588 120.500 -0.026 0.000 2.189 320 R HA -0.052 4.286 4.340 -0.004 0.000 0.223 320 R C 1.605 177.896 176.300 -0.015 0.000 1.092 320 R CA 1.202 57.293 56.100 -0.016 0.000 0.989 320 R CB -0.100 30.191 30.300 -0.015 0.000 0.876 320 R HN 0.235 nan 8.270 nan 0.000 0.457 321 A N -0.050 122.755 122.820 -0.024 0.000 2.169 321 A HA 0.074 4.391 4.320 -0.004 0.000 0.210 321 A C 1.956 179.532 177.584 -0.014 0.000 1.168 321 A CA 0.062 52.088 52.037 -0.019 0.000 0.813 321 A CB -0.125 18.859 19.000 -0.027 0.000 0.861 321 A HN 0.338 nan 8.150 nan 0.000 0.481 322 M N -0.758 118.833 119.600 -0.014 0.000 2.248 322 M HA 0.139 4.617 4.480 -0.004 0.000 0.265 322 M C 1.477 177.774 176.300 -0.005 0.000 1.079 322 M CA 1.332 56.627 55.300 -0.009 0.000 1.150 322 M CB -0.059 32.536 32.600 -0.008 0.000 1.366 322 M HN 0.358 nan 8.290 nan 0.000 0.433 323 L N -0.069 121.151 121.223 -0.004 0.000 2.376 323 L HA -0.114 4.223 4.340 -0.004 0.000 0.219 323 L C 2.494 179.363 176.870 -0.001 0.000 1.133 323 L CA 0.547 55.386 54.840 -0.001 0.000 0.816 323 L CB -0.540 41.519 42.059 0.001 0.000 0.933 323 L HN 0.417 nan 8.230 nan 0.000 0.449 324 E N 0.675 120.874 120.200 -0.002 0.000 2.033 324 E HA -0.165 4.183 4.350 -0.004 0.000 0.189 324 E C 1.633 178.232 176.600 -0.002 0.000 0.979 324 E CA 1.003 57.402 56.400 -0.001 0.000 0.802 324 E CB 0.072 29.771 29.700 -0.001 0.000 0.763 324 E HN 0.410 nan 8.360 nan 0.000 0.449 325 N N 1.413 120.111 118.700 -0.003 0.000 2.120 325 N HA -0.132 4.605 4.740 -0.004 0.000 0.188 325 N C 1.212 176.720 175.510 -0.003 0.000 1.024 325 N CA 0.871 53.919 53.050 -0.003 0.000 0.852 325 N CB -0.297 38.189 38.487 -0.003 0.000 1.003 325 N HN 0.324 nan 8.380 nan 0.000 0.424 326 E N 0.339 120.537 120.200 -0.002 0.000 2.482 326 E HA -0.038 4.310 4.350 -0.004 0.000 0.200 326 E C 0.575 177.173 176.600 -0.003 0.000 1.147 326 E CA 0.462 56.861 56.400 -0.002 0.000 0.912 326 E CB 0.126 29.826 29.700 -0.001 0.000 0.938 326 E HN 0.370 nan 8.360 nan 0.000 0.519 327 K N -0.998 119.400 120.400 -0.004 0.000 2.601 327 K HA 0.013 4.331 4.320 -0.004 0.000 0.214 327 K C 1.450 178.046 176.600 -0.006 0.000 1.628 327 K CA -0.042 56.242 56.287 -0.005 0.000 1.036 327 K CB 0.359 32.856 32.500 -0.005 0.000 1.352 327 K HN -0.194 nan 8.250 nan 0.000 0.607 328 K N 2.450 122.847 120.400 -0.005 0.000 2.432 328 K HA 0.052 4.369 4.320 -0.004 0.000 0.196 328 K C 1.238 177.835 176.600 -0.006 0.000 1.038 328 K CA 1.384 57.667 56.287 -0.006 0.000 0.986 328 K CB 0.237 32.734 32.500 -0.004 0.000 0.782 328 K HN 0.012 nan 8.250 nan 0.000 0.485 329 K N -0.345 120.052 120.400 -0.005 0.000 2.078 329 K HA 0.088 4.405 4.320 -0.004 0.000 0.203 329 K C 2.054 178.651 176.600 -0.006 0.000 1.043 329 K CA 0.501 56.785 56.287 -0.005 0.000 0.960 329 K CB -0.188 32.310 32.500 -0.004 0.000 0.761 329 K HN -0.015 nan 8.250 nan 0.000 0.448 330 R N 1.799 122.296 120.500 -0.006 0.000 2.244 330 R HA -0.227 4.110 4.340 -0.004 0.000 0.252 330 R C 1.489 177.783 176.300 -0.009 0.000 1.177 330 R CA 1.658 57.753 56.100 -0.007 0.000 1.004 330 R CB 0.019 30.314 30.300 -0.007 0.000 0.873 330 R HN 0.331 nan 8.270 nan 0.000 0.469 331 E N -0.405 119.789 120.200 -0.010 0.000 2.021 331 E HA -0.165 4.182 4.350 -0.004 0.000 0.189 331 E C 1.878 178.471 176.600 -0.011 0.000 0.980 331 E CA 1.078 57.471 56.400 -0.013 0.000 0.803 331 E CB -0.153 29.538 29.700 -0.014 0.000 0.766 331 E HN 0.164 nan 8.360 nan 0.000 0.449 332 M N 0.745 120.340 119.600 -0.009 0.000 2.337 332 M HA -0.145 4.333 4.480 -0.004 0.000 0.261 332 M C 1.850 178.145 176.300 -0.008 0.000 1.067 332 M CA 1.118 56.413 55.300 -0.008 0.000 1.074 332 M CB -0.008 32.588 32.600 -0.007 0.000 1.395 332 M HN 0.145 nan 8.290 nan 0.000 0.431 333 A N -1.373 121.442 122.820 -0.007 0.000 1.984 333 A HA -0.001 4.317 4.320 -0.004 0.000 0.214 333 A C 1.942 179.522 177.584 -0.008 0.000 1.173 333 A CA 0.929 52.962 52.037 -0.007 0.000 0.673 333 A CB -0.311 18.686 19.000 -0.006 0.000 0.830 333 A HN 0.529 nan 8.150 nan 0.000 0.453 334 E N -0.256 119.939 120.200 -0.009 0.000 2.400 334 E HA 0.017 4.364 4.350 -0.004 0.000 0.195 334 E C 1.200 177.793 176.600 -0.011 0.000 1.012 334 E CA 0.190 56.584 56.400 -0.010 0.000 0.875 334 E CB 0.110 29.803 29.700 -0.011 0.000 0.859 334 E HN 0.498 nan 8.360 nan 0.000 0.498 335 K N 0.578 120.971 120.400 -0.011 0.000 2.486 335 K HA -0.080 4.237 4.320 -0.004 0.000 0.194 335 K C 1.642 178.236 176.600 -0.010 0.000 1.033 335 K CA 0.562 56.842 56.287 -0.012 0.000 1.004 335 K CB 0.288 32.781 32.500 -0.012 0.000 0.798 335 K HN -0.039 nan 8.250 nan 0.000 0.495 336 E N 1.637 121.832 120.200 -0.009 0.000 2.094 336 E HA -0.060 4.288 4.350 -0.004 0.000 0.193 336 E C 1.728 178.323 176.600 -0.007 0.000 0.950 336 E CA 0.863 57.258 56.400 -0.007 0.000 0.842 336 E CB 0.058 29.755 29.700 -0.006 0.000 0.816 336 E HN 0.007 nan 8.360 nan 0.000 0.465 337 K N 0.389 120.784 120.400 -0.007 0.000 2.242 337 K HA -0.287 4.031 4.320 -0.004 0.000 0.206 337 K C 1.530 178.126 176.600 -0.008 0.000 1.045 337 K CA 1.962 58.245 56.287 -0.007 0.000 0.930 337 K CB -0.043 32.453 32.500 -0.007 0.000 0.726 337 K HN 0.257 nan 8.250 nan 0.000 0.462 338 E N 0.188 120.383 120.200 -0.009 0.000 2.024 338 E HA -0.132 4.216 4.350 -0.004 0.000 0.190 338 E C 1.966 178.561 176.600 -0.008 0.000 0.974 338 E CA 0.578 56.973 56.400 -0.009 0.000 0.810 338 E CB -0.161 29.532 29.700 -0.011 0.000 0.775 338 E HN 0.238 nan 8.360 nan 0.000 0.453 339 K N 0.895 121.290 120.400 -0.009 0.000 2.163 339 K HA -0.244 4.073 4.320 -0.004 0.000 0.210 339 K C 1.921 178.517 176.600 -0.007 0.000 1.048 339 K CA 1.453 57.735 56.287 -0.008 0.000 0.928 339 K CB -0.014 32.482 32.500 -0.007 0.000 0.716 339 K HN 0.045 nan 8.250 nan 0.000 0.459 340 I N 1.369 121.935 120.570 -0.006 0.000 2.260 340 I HA -0.138 4.029 4.170 -0.004 0.000 0.237 340 I C 2.178 178.291 176.117 -0.006 0.000 1.075 340 I CA 1.193 62.490 61.300 -0.006 0.000 1.376 340 I CB -1.350 36.647 38.000 -0.005 0.000 1.107 340 I HN 0.253 nan 8.210 nan 0.000 0.420 341 E N 0.495 120.691 120.200 -0.006 0.000 2.114 341 E HA -0.298 4.049 4.350 -0.004 0.000 0.199 341 E C 2.299 178.895 176.600 -0.006 0.000 1.008 341 E CA 1.525 57.922 56.400 -0.006 0.000 0.810 341 E CB -0.223 29.473 29.700 -0.006 0.000 0.739 341 E HN 0.322 nan 8.360 nan 0.000 0.456 342 R N 1.119 121.615 120.500 -0.007 0.000 2.073 342 R HA -0.169 4.169 4.340 -0.004 0.000 0.234 342 R C 2.222 178.519 176.300 -0.006 0.000 1.134 342 R CA 1.504 57.600 56.100 -0.007 0.000 0.952 342 R CB -0.102 30.194 30.300 -0.008 0.000 0.850 342 R HN 0.121 nan 8.270 nan 0.000 0.433 343 E N 1.122 121.319 120.200 -0.006 0.000 2.265 343 E HA -0.164 4.183 4.350 -0.004 0.000 0.196 343 E C 0.273 176.870 176.600 -0.005 0.000 0.996 343 E CA 1.084 57.481 56.400 -0.005 0.000 0.832 343 E CB 0.178 29.875 29.700 -0.005 0.000 0.756 343 E HN 0.429 nan 8.360 nan 0.000 0.491 344 K N 0.546 120.943 120.400 -0.005 0.000 2.832 344 K HA 0.169 4.486 4.320 -0.004 0.000 0.211 344 K C -0.125 176.472 176.600 -0.004 0.000 1.112 344 K CA -0.243 56.041 56.287 -0.004 0.000 1.108 344 K CB 0.522 33.020 32.500 -0.004 0.000 0.899 344 K HN -0.200 nan 8.250 nan 0.000 0.464 345 E N 2.328 122.525 120.200 -0.004 0.000 2.597 345 E HA 0.164 4.512 4.350 -0.004 0.000 0.235 345 E C -1.155 175.442 176.600 -0.004 0.000 1.155 345 E CA -0.100 56.297 56.400 -0.004 0.000 1.199 345 E CB 0.146 29.843 29.700 -0.005 0.000 1.409 345 E HN 0.387 nan 8.360 nan 0.000 0.453 346 E N 0.000 120.198 120.200 -0.004 0.000 2.725 346 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 346 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 346 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 346 E HN 0.000 nan 8.360 nan 0.000 0.440