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 1yit_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKLDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER 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 0.000 176.259 176.300 -0.068 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.046 0.000 1.302 2 Q N 0.922 120.681 119.800 -0.068 0.000 2.377 2 Q HA 0.870 5.210 4.340 -0.000 0.000 0.271 2 Q C -1.386 174.560 176.000 -0.089 0.000 1.077 2 Q CA -0.710 55.048 55.803 -0.075 0.000 0.820 2 Q CB 2.025 30.731 28.738 -0.053 0.000 1.347 2 Q HN 0.692 nan 8.270 nan 0.000 0.444 3 A N 1.292 124.051 122.820 -0.102 0.000 2.343 3 A HA 0.676 4.996 4.320 -0.000 0.000 0.308 3 A C -0.667 176.889 177.584 -0.046 0.000 1.092 3 A CA -0.801 51.179 52.037 -0.094 0.000 0.751 3 A CB 1.102 19.996 19.000 -0.178 0.000 1.203 3 A HN 0.670 nan 8.150 nan 0.000 0.452 4 T N 3.862 118.422 114.554 0.011 0.000 2.752 4 T HA 0.330 4.680 4.350 -0.000 0.000 0.295 4 T C 0.474 175.196 174.700 0.037 0.000 0.923 4 T CA 0.459 62.549 62.100 -0.016 0.000 1.112 4 T CB -0.454 68.401 68.868 -0.022 0.000 0.884 4 T HN 0.432 nan 8.240 nan 0.000 0.525 5 I N 3.244 123.776 120.570 -0.064 0.000 2.638 5 I HA 0.260 4.430 4.170 -0.000 0.000 0.286 5 I C -0.491 175.560 176.117 -0.111 0.000 1.088 5 I CA -0.483 60.830 61.300 0.021 0.000 1.397 5 I CB 0.536 38.530 38.000 -0.010 0.000 1.414 5 I HN 0.531 nan 8.210 nan 0.000 0.566 6 Y N 2.925 123.224 120.300 -0.002 0.000 2.391 6 Y HA 0.221 4.771 4.550 -0.000 0.000 0.341 6 Y C 0.145 176.061 175.900 0.027 0.000 0.965 6 Y CA -1.344 56.762 58.100 0.010 0.000 1.067 6 Y CB 1.184 39.650 38.460 0.009 0.000 1.199 6 Y HN 0.540 nan 8.280 nan 0.000 0.450 7 D N 2.306 122.786 120.400 0.133 0.000 2.344 7 D HA 0.061 4.701 4.640 -0.000 0.000 0.244 7 D C 0.664 177.049 176.300 0.142 0.000 1.134 7 D CA -0.382 53.684 54.000 0.109 0.000 0.930 7 D CB 1.524 42.360 40.800 0.061 0.000 1.175 7 D HN 0.643 nan 8.370 nan 0.000 0.437 8 L N 0.206 121.507 121.223 0.129 0.000 2.814 8 L HA -0.128 4.212 4.340 -0.000 0.000 0.248 8 L C 0.960 177.897 176.870 0.111 0.000 1.169 8 L CA 0.730 55.653 54.840 0.138 0.000 0.872 8 L CB -0.468 41.665 42.059 0.123 0.000 1.029 8 L HN 0.357 nan 8.230 nan 0.000 0.452 9 D N -0.664 119.799 120.400 0.104 0.000 2.454 9 D HA 0.121 4.761 4.640 -0.000 0.000 0.214 9 D C 1.589 177.952 176.300 0.105 0.000 1.088 9 D CA 1.001 55.053 54.000 0.086 0.000 0.855 9 D CB 1.141 41.980 40.800 0.064 0.000 1.025 9 D HN 0.291 nan 8.370 nan 0.000 0.502 10 G N 1.434 110.327 108.800 0.155 0.000 2.159 10 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.227 10 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.227 10 G C 0.115 175.183 174.900 0.280 0.000 0.986 10 G CA -0.441 44.789 45.100 0.216 0.000 0.651 10 G HN 0.153 nan 8.290 nan 0.000 0.523 11 N N 1.066 119.866 118.700 0.166 0.000 2.492 11 N HA 0.535 5.275 4.740 -0.000 0.000 0.289 11 N C 0.855 176.310 175.510 -0.090 0.000 1.133 11 N CA 0.376 53.463 53.050 0.062 0.000 0.961 11 N CB 1.195 39.696 38.487 0.024 0.000 1.186 11 N HN 0.513 nan 8.380 nan 0.000 0.493 12 T N -2.059 112.349 114.554 -0.243 0.000 2.734 12 T HA 0.031 4.381 4.350 -0.000 0.000 0.314 12 T C 0.129 174.672 174.700 -0.261 0.000 1.057 12 T CA 0.037 61.850 62.100 -0.478 0.000 1.047 12 T CB 0.672 69.332 68.868 -0.348 0.000 0.991 12 T HN 0.526 nan 8.240 nan 0.000 0.540 13 D N -0.097 120.152 120.400 -0.250 0.000 3.888 13 D HA 0.306 4.946 4.640 -0.000 0.000 0.271 13 D C 0.524 176.761 176.300 -0.106 0.000 1.399 13 D CA 0.648 54.572 54.000 -0.127 0.000 0.775 13 D CB -0.087 40.667 40.800 -0.076 0.000 1.356 13 D HN 1.268 nan 8.370 nan 0.000 0.753 14 G N 1.513 110.243 108.800 -0.116 0.000 2.512 14 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.210 14 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.210 14 G C -0.906 173.935 174.900 -0.097 0.000 1.295 14 G CA 0.067 45.116 45.100 -0.086 0.000 0.934 14 G HN 0.569 nan 8.290 nan 0.000 0.554 15 E N -2.565 117.593 120.200 -0.070 0.000 2.470 15 E HA 0.504 4.854 4.350 -0.000 0.000 0.287 15 E C -1.018 175.549 176.600 -0.056 0.000 1.126 15 E CA -0.871 55.489 56.400 -0.066 0.000 0.902 15 E CB 0.966 30.624 29.700 -0.069 0.000 1.196 15 E HN 1.360 nan 8.360 nan 0.000 0.430 16 V N 0.077 119.953 119.914 -0.063 0.000 3.158 16 V HA 0.439 4.558 4.120 -0.000 0.000 0.315 16 V C -0.367 175.677 176.094 -0.082 0.000 1.148 16 V CA -1.139 61.122 62.300 -0.064 0.000 1.042 16 V CB 1.735 33.521 31.823 -0.061 0.000 1.101 16 V HN 0.735 nan 8.190 nan 0.000 0.448 17 D N 1.834 122.190 120.400 -0.074 0.000 2.383 17 D HA 0.235 4.875 4.640 -0.000 0.000 0.252 17 D C -0.276 175.949 176.300 -0.126 0.000 1.166 17 D CA 0.002 53.953 54.000 -0.081 0.000 0.879 17 D CB 1.576 42.344 40.800 -0.053 0.000 1.164 17 D HN 0.385 nan 8.370 nan 0.000 0.462 18 L N 6.224 127.349 121.223 -0.163 0.000 2.433 18 L HA 0.184 4.524 4.340 -0.000 0.000 0.275 18 L C -2.031 174.740 176.870 -0.165 0.000 1.128 18 L CA -1.064 53.606 54.840 -0.282 0.000 0.875 18 L CB 0.228 42.103 42.059 -0.306 0.000 1.171 18 L HN 0.163 nan 8.230 nan 0.000 0.463 19 P HA -0.048 nan 4.420 nan 0.000 0.267 19 P C -0.145 177.231 177.300 0.128 0.000 1.195 19 P CA -0.015 63.107 63.100 0.037 0.000 0.773 19 P CB 0.638 32.400 31.700 0.102 0.000 0.837 20 D N 1.101 121.552 120.400 0.084 0.000 2.190 20 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 20 D C 1.838 178.194 176.300 0.093 0.000 0.992 20 D CA 1.532 55.577 54.000 0.074 0.000 0.854 20 D CB -0.564 40.259 40.800 0.038 0.000 0.936 20 D HN 0.292 nan 8.370 nan 0.000 0.462 21 V N -0.742 119.228 119.914 0.093 0.000 2.380 21 V HA -0.275 3.845 4.120 -0.000 0.000 0.251 21 V C 2.091 178.160 176.094 -0.043 0.000 1.063 21 V CA 1.432 63.727 62.300 -0.007 0.000 1.055 21 V CB -1.432 30.334 31.823 -0.095 0.000 0.657 21 V HN -0.043 nan 8.190 nan 0.000 0.455 22 F N 1.213 121.129 119.950 -0.057 0.000 2.664 22 F HA 0.077 4.604 4.527 -0.000 0.000 0.297 22 F C 2.263 178.040 175.800 -0.039 0.000 1.164 22 F CA 1.325 59.289 58.000 -0.059 0.000 1.472 22 F CB -0.639 38.302 39.000 -0.099 0.000 1.108 22 F HN 0.302 nan 8.300 nan 0.000 0.596 23 E N -1.139 119.128 120.200 0.112 0.000 2.481 23 E HA 0.049 4.399 4.350 -0.000 0.000 0.198 23 E C 0.497 177.112 176.600 0.026 0.000 1.027 23 E CA -0.022 56.415 56.400 0.062 0.000 0.900 23 E CB 0.247 29.976 29.700 0.049 0.000 0.993 23 E HN 0.086 nan 8.360 nan 0.000 0.482 24 T N 4.261 118.816 114.554 0.003 0.000 2.934 24 T HA 0.039 4.389 4.350 -0.000 0.000 0.306 24 T C -2.231 172.462 174.700 -0.011 0.000 1.042 24 T CA -0.849 61.241 62.100 -0.016 0.000 1.145 24 T CB 0.507 69.348 68.868 -0.045 0.000 0.982 24 T HN 0.049 nan 8.240 nan 0.000 0.544 25 P HA 0.116 nan 4.420 nan 0.000 0.267 25 P C -0.290 177.005 177.300 -0.008 0.000 1.205 25 P CA -0.321 62.777 63.100 -0.003 0.000 0.765 25 P CB 0.356 32.056 31.700 -0.001 0.000 0.828 26 V N 5.180 125.092 119.914 -0.004 0.000 2.540 26 V HA -0.017 4.103 4.120 -0.000 0.000 0.297 26 V C 1.358 177.448 176.094 -0.005 0.000 1.024 26 V CA 0.743 63.039 62.300 -0.006 0.000 1.105 26 V CB -0.457 31.367 31.823 0.002 0.000 0.938 26 V HN 0.527 nan 8.190 nan 0.000 0.482 27 R N 3.164 123.658 120.500 -0.009 0.000 2.835 27 R HA 0.232 4.572 4.340 -0.000 0.000 0.290 27 R C 1.504 177.801 176.300 -0.006 0.000 1.410 27 R CA 0.439 56.535 56.100 -0.007 0.000 1.590 27 R CB 0.134 30.428 30.300 -0.010 0.000 1.288 27 R HN 0.885 nan 8.270 nan 0.000 0.637 28 S N -0.320 115.379 115.700 -0.002 0.000 2.413 28 S HA -0.298 4.172 4.470 -0.000 0.000 0.237 28 S C 1.507 176.106 174.600 -0.001 0.000 1.044 28 S CA 1.760 59.960 58.200 -0.001 0.000 1.024 28 S CB -0.280 62.922 63.200 0.003 0.000 0.829 28 S HN 0.667 nan 8.310 nan 0.000 0.475 29 D N 2.182 122.581 120.400 -0.002 0.000 2.097 29 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 29 D C 2.121 178.419 176.300 -0.003 0.000 0.984 29 D CA 1.148 55.148 54.000 -0.002 0.000 0.826 29 D CB -0.642 40.158 40.800 -0.001 0.000 0.973 29 D HN 0.510 nan 8.370 nan 0.000 0.460 30 L N 0.241 121.461 121.223 -0.005 0.000 2.056 30 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 30 L C 2.931 179.797 176.870 -0.007 0.000 1.078 30 L CA 0.659 55.495 54.840 -0.007 0.000 0.749 30 L CB -0.354 41.699 42.059 -0.009 0.000 0.901 30 L HN -0.019 nan 8.230 nan 0.000 0.433 31 I N 0.106 120.671 120.570 -0.009 0.000 2.163 31 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 31 I C 2.649 178.762 176.117 -0.006 0.000 1.085 31 I CA 1.543 62.837 61.300 -0.009 0.000 1.347 31 I CB -0.938 37.057 38.000 -0.010 0.000 1.044 31 I HN 0.285 nan 8.210 nan 0.000 0.408 32 G N 0.783 109.581 108.800 -0.003 0.000 2.450 32 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 32 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 32 G C 1.713 176.613 174.900 -0.001 0.000 1.130 32 G CA 0.915 46.014 45.100 -0.001 0.000 0.760 32 G HN 0.344 nan 8.290 nan 0.000 0.557 33 K N 0.473 120.872 120.400 -0.002 0.000 2.057 33 K HA 0.129 4.449 4.320 -0.000 0.000 0.206 33 K C 2.775 179.373 176.600 -0.002 0.000 1.050 33 K CA 1.181 57.467 56.287 -0.002 0.000 0.935 33 K CB -0.295 32.203 32.500 -0.003 0.000 0.715 33 K HN 0.186 nan 8.250 nan 0.000 0.439 34 A N 0.517 123.335 122.820 -0.004 0.000 1.930 34 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 34 A C 2.180 179.763 177.584 -0.002 0.000 1.175 34 A CA 1.441 53.476 52.037 -0.004 0.000 0.627 34 A CB -0.460 18.536 19.000 -0.007 0.000 0.815 34 A HN 0.179 nan 8.150 nan 0.000 0.443 35 V N -0.403 119.510 119.914 -0.002 0.000 2.379 35 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 35 V C 2.578 178.673 176.094 0.001 0.000 1.044 35 V CA 1.994 64.293 62.300 -0.001 0.000 1.036 35 V CB -0.718 31.105 31.823 -0.001 0.000 0.664 35 V HN 0.574 nan 8.190 nan 0.000 0.453 36 R N -0.069 120.432 120.500 0.002 0.000 2.081 36 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 36 R C 2.320 178.623 176.300 0.004 0.000 1.131 36 R CA 1.623 57.725 56.100 0.003 0.000 0.960 36 R CB -0.380 29.922 30.300 0.003 0.000 0.856 36 R HN 0.527 nan 8.270 nan 0.000 0.436 37 A N 0.492 123.313 122.820 0.003 0.000 1.873 37 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 37 A C 2.305 179.892 177.584 0.005 0.000 1.186 37 A CA 1.542 53.581 52.037 0.004 0.000 0.616 37 A CB -0.718 18.284 19.000 0.002 0.000 0.823 37 A HN 0.470 nan 8.150 nan 0.000 0.442 38 A N -0.744 122.079 122.820 0.004 0.000 1.940 38 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 38 A C 2.123 179.711 177.584 0.007 0.000 1.176 38 A CA 1.785 53.824 52.037 0.005 0.000 0.631 38 A CB -0.550 18.452 19.000 0.003 0.000 0.814 38 A HN 0.667 nan 8.150 nan 0.000 0.446 39 Q N -0.999 118.805 119.800 0.007 0.000 2.123 39 Q HA -0.006 4.334 4.340 -0.000 0.000 0.199 39 Q C 2.385 178.392 176.000 0.012 0.000 0.966 39 Q CA 1.181 56.989 55.803 0.008 0.000 0.845 39 Q CB -0.295 28.447 28.738 0.007 0.000 0.907 39 Q HN 0.689 nan 8.270 nan 0.000 0.439 40 A N 1.235 124.062 122.820 0.013 0.000 1.968 40 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 40 A C 1.632 179.227 177.584 0.019 0.000 1.169 40 A CA 1.040 53.087 52.037 0.018 0.000 0.638 40 A CB -0.262 18.748 19.000 0.016 0.000 0.812 40 A HN 0.277 nan 8.150 nan 0.000 0.446 41 N N 0.256 118.964 118.700 0.015 0.000 2.453 41 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 41 N C 1.462 176.982 175.510 0.016 0.000 1.041 41 N CA 1.398 54.457 53.050 0.014 0.000 0.900 41 N CB -0.253 38.240 38.487 0.010 0.000 0.961 41 N HN 0.806 nan 8.380 nan 0.000 0.443 42 R N -0.357 120.153 120.500 0.016 0.000 2.334 42 R HA 0.261 4.601 4.340 -0.000 0.000 0.216 42 R C -0.031 176.281 176.300 0.021 0.000 0.905 42 R CA -0.269 55.840 56.100 0.016 0.000 1.064 42 R CB 0.185 30.492 30.300 0.012 0.000 1.046 42 R HN -0.256 nan 8.270 nan 0.000 0.508 43 K N 2.111 122.527 120.400 0.028 0.000 2.270 43 K HA 0.128 4.448 4.320 -0.000 0.000 0.276 43 K C -0.433 176.200 176.600 0.055 0.000 1.023 43 K CA 0.006 56.316 56.287 0.039 0.000 0.955 43 K CB 1.015 33.545 32.500 0.050 0.000 0.975 43 K HN 0.198 nan 8.250 nan 0.000 0.471 44 Q N 1.579 121.418 119.800 0.065 0.000 2.243 44 Q HA 0.166 4.506 4.340 -0.000 0.000 0.252 44 Q C -0.688 175.406 176.000 0.157 0.000 0.909 44 Q CA -0.806 55.047 55.803 0.083 0.000 0.922 44 Q CB 1.116 29.891 28.738 0.062 0.000 1.215 44 Q HN 0.462 nan 8.270 nan 0.000 0.427 45 D N 1.840 122.311 120.400 0.118 0.000 2.443 45 D HA 0.101 4.741 4.640 -0.000 0.000 0.239 45 D C -0.796 175.617 176.300 0.188 0.000 1.136 45 D CA 0.870 54.934 54.000 0.107 0.000 0.879 45 D CB 0.309 41.130 40.800 0.036 0.000 1.195 45 D HN 0.364 nan 8.370 nan 0.000 0.443 46 Y N -1.372 118.930 120.300 0.003 0.000 2.670 46 Y HA 0.708 5.258 4.550 -0.000 0.000 0.334 46 Y C -0.402 175.500 175.900 0.003 0.000 1.185 46 Y CA -1.132 56.971 58.100 0.004 0.000 1.053 46 Y CB 1.373 39.835 38.460 0.004 0.000 1.298 46 Y HN 0.513 nan 8.280 nan 0.000 0.459 47 G N 0.519 109.343 108.800 0.040 0.000 2.384 47 G HA2 0.463 4.423 3.960 -0.000 0.000 0.300 47 G HA3 0.463 4.423 3.960 -0.000 0.000 0.300 47 G C -1.456 173.467 174.900 0.037 0.000 1.582 47 G CA -0.559 44.504 45.100 -0.062 0.000 0.875 47 G HN 1.227 nan 8.290 nan 0.000 0.628 48 S N 0.603 116.319 115.700 0.028 0.000 2.593 48 S HA 0.433 4.903 4.470 -0.000 0.000 0.269 48 S C 0.230 174.839 174.600 0.016 0.000 1.334 48 S CA -0.356 57.865 58.200 0.035 0.000 1.015 48 S CB 1.523 64.741 63.200 0.031 0.000 0.912 48 S HN 0.745 nan 8.310 nan 0.000 0.541 49 D N 1.033 121.451 120.400 0.029 0.000 2.531 49 D HA -0.043 4.597 4.640 -0.000 0.000 0.239 49 D C 1.198 177.503 176.300 0.008 0.000 1.144 49 D CA 0.214 54.235 54.000 0.036 0.000 0.869 49 D CB 0.504 41.340 40.800 0.060 0.000 1.160 49 D HN 0.594 nan 8.370 nan 0.000 0.484 50 E N 3.175 123.360 120.200 -0.025 0.000 2.147 50 E HA -0.253 4.097 4.350 -0.000 0.000 0.199 50 E C 1.012 177.463 176.600 -0.248 0.000 1.005 50 E CA 1.341 57.647 56.400 -0.157 0.000 0.810 50 E CB -0.127 29.435 29.700 -0.230 0.000 0.736 50 E HN 0.698 nan 8.360 nan 0.000 0.460 51 Y N -0.250 120.047 120.300 -0.005 0.000 2.458 51 Y HA 0.313 4.863 4.550 -0.000 0.000 0.256 51 Y C 0.757 176.653 175.900 -0.005 0.000 1.159 51 Y CA -0.322 57.774 58.100 -0.006 0.000 1.261 51 Y CB 0.576 39.033 38.460 -0.005 0.000 1.119 51 Y HN -0.144 nan 8.280 nan 0.000 0.524 52 A N 0.527 123.413 122.820 0.110 0.000 2.545 52 A HA 0.381 4.701 4.320 -0.000 0.000 0.253 52 A C 1.562 179.177 177.584 0.053 0.000 1.074 52 A CA 1.094 53.174 52.037 0.072 0.000 0.760 52 A CB -0.858 18.169 19.000 0.045 0.000 1.005 52 A HN 0.877 nan 8.150 nan 0.000 0.506 53 G N 1.316 110.147 108.800 0.052 0.000 2.241 53 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 53 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 53 G C 0.642 175.569 174.900 0.045 0.000 0.998 53 G CA 0.440 45.562 45.100 0.036 0.000 0.621 53 G HN 0.836 nan 8.290 nan 0.000 0.519 54 L N -0.084 121.188 121.223 0.083 0.000 2.585 54 L HA 0.310 4.649 4.340 -0.000 0.000 0.226 54 L C 1.710 178.632 176.870 0.087 0.000 1.113 54 L CA -0.153 54.749 54.840 0.104 0.000 0.876 54 L CB 0.189 42.361 42.059 0.189 0.000 1.072 54 L HN 0.060 nan 8.230 nan 0.000 0.468 55 R N 0.599 121.135 120.500 0.059 0.000 4.576 55 R HA 0.136 4.476 4.340 -0.000 0.000 0.185 55 R C -0.165 176.135 176.300 -0.000 0.000 1.837 55 R CA 0.154 56.259 56.100 0.009 0.000 1.520 55 R CB -0.168 30.129 30.300 -0.004 0.000 1.403 55 R HN -0.062 nan 8.270 nan 0.000 0.831 56 T N -0.353 114.202 114.554 0.002 0.000 2.957 56 T HA 0.266 4.616 4.350 -0.000 0.000 0.336 56 T C -2.424 172.268 174.700 -0.013 0.000 1.462 56 T CA -1.256 60.840 62.100 -0.006 0.000 1.073 56 T CB 1.577 70.444 68.868 -0.001 0.000 1.319 56 T HN 0.140 nan 8.240 nan 0.000 0.485 57 P HA 0.388 nan 4.420 nan 0.000 0.261 57 P C 0.380 177.651 177.300 -0.048 0.000 1.352 57 P CA -0.179 62.902 63.100 -0.032 0.000 0.891 57 P CB -0.308 31.371 31.700 -0.035 0.000 1.383 58 A N 0.685 123.479 122.820 -0.043 0.000 2.632 58 A HA -0.031 4.289 4.320 -0.000 0.000 0.229 58 A C 0.384 177.912 177.584 -0.093 0.000 1.047 58 A CA 0.789 52.789 52.037 -0.062 0.000 0.754 58 A CB -0.078 18.902 19.000 -0.034 0.000 0.969 58 A HN 0.303 nan 8.150 nan 0.000 0.509 59 E N -0.157 119.947 120.200 -0.161 0.000 2.416 59 E HA 0.468 4.818 4.350 -0.000 0.000 0.273 59 E C -1.079 175.368 176.600 -0.254 0.000 0.935 59 E CA -0.634 55.647 56.400 -0.198 0.000 0.784 59 E CB 2.163 31.714 29.700 -0.248 0.000 1.301 59 E HN 0.620 nan 8.360 nan 0.000 0.454 60 S N 0.903 116.488 115.700 -0.191 0.000 2.457 60 S HA 0.243 4.713 4.470 -0.000 0.000 0.289 60 S C 0.359 174.854 174.600 -0.174 0.000 1.163 60 S CA -0.444 57.684 58.200 -0.119 0.000 1.078 60 S CB 0.132 63.313 63.200 -0.032 0.000 0.987 60 S HN 0.465 nan 8.310 nan 0.000 0.482 61 F N 4.273 124.197 119.950 -0.042 0.000 2.451 61 F HA 0.193 4.720 4.527 -0.000 0.000 0.299 61 F C 1.982 177.712 175.800 -0.118 0.000 1.101 61 F CA 1.011 58.977 58.000 -0.056 0.000 1.436 61 F CB -0.575 38.408 39.000 -0.028 0.000 1.074 61 F HN 0.988 nan 8.300 nan 0.000 0.553 62 G N -0.291 108.470 108.800 -0.064 0.000 2.584 62 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.229 62 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.229 62 G C -0.177 174.538 174.900 -0.308 0.000 1.320 62 G CA -0.478 44.375 45.100 -0.412 0.000 0.891 62 G HN 0.202 nan 8.290 nan 0.000 0.573 63 S N 0.252 115.811 115.700 -0.235 0.000 2.603 63 S HA 0.597 5.067 4.470 -0.000 0.000 0.268 63 S C 1.328 175.955 174.600 0.046 0.000 1.317 63 S CA 1.308 59.548 58.200 0.067 0.000 1.012 63 S CB 1.188 64.462 63.200 0.124 0.000 0.926 63 S HN 2.530 nan 8.310 nan 0.000 0.539 64 G N 1.476 110.312 108.800 0.061 0.000 2.797 64 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.195 64 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.195 64 G C 0.453 175.358 174.900 0.007 0.000 1.026 64 G CA -0.094 45.023 45.100 0.028 0.000 0.759 64 G HN 0.684 nan 8.290 nan 0.000 0.475 65 R N 0.819 121.320 120.500 0.001 0.000 2.577 65 R HA 0.525 4.865 4.340 -0.000 0.000 0.344 65 R C 1.301 177.591 176.300 -0.018 0.000 1.037 65 R CA 0.551 56.628 56.100 -0.038 0.000 1.102 65 R CB 0.387 30.616 30.300 -0.117 0.000 1.313 65 R HN 1.466 nan 8.270 nan 0.000 0.561 66 G N 1.402 110.211 108.800 0.015 0.000 2.246 66 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.273 66 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.273 66 G C -0.495 174.418 174.900 0.022 0.000 1.055 66 G CA 0.263 45.373 45.100 0.017 0.000 0.851 66 G HN 0.510 nan 8.290 nan 0.000 0.500 67 Q N -0.989 118.843 119.800 0.052 0.000 2.397 67 Q HA 0.709 5.049 4.340 -0.000 0.000 0.275 67 Q C 0.328 176.397 176.000 0.116 0.000 1.090 67 Q CA -0.412 55.430 55.803 0.065 0.000 0.809 67 Q CB 2.070 30.843 28.738 0.058 0.000 1.362 67 Q HN 0.904 nan 8.270 nan 0.000 0.431 68 A N 1.115 123.982 122.820 0.078 0.000 2.520 68 A HA 0.032 4.352 4.320 -0.000 0.000 0.235 68 A C -0.627 177.068 177.584 0.186 0.000 1.065 68 A CA 0.155 52.228 52.037 0.060 0.000 0.764 68 A CB -0.128 18.887 19.000 0.024 0.000 1.002 68 A HN 0.801 nan 8.150 nan 0.000 0.502 69 H N 1.022 120.118 119.070 0.043 0.000 3.392 69 H HA 0.301 4.857 4.556 -0.000 0.000 0.253 69 H C -0.630 174.722 175.328 0.039 0.000 1.682 69 H CA -0.536 55.542 56.048 0.049 0.000 1.535 69 H CB -0.350 29.433 29.762 0.034 0.000 1.823 69 H HN 0.295 nan 8.280 nan 0.000 0.576 70 V N 3.769 123.781 119.914 0.163 0.000 2.513 70 V HA 0.205 4.325 4.120 -0.000 0.000 0.299 70 V C -2.041 174.100 176.094 0.078 0.000 1.035 70 V CA -2.391 59.967 62.300 0.098 0.000 0.889 70 V CB 1.918 33.788 31.823 0.079 0.000 0.988 70 V HN 0.451 nan 8.190 nan 0.000 0.440 71 P HA 0.293 nan 4.420 nan 0.000 0.268 71 P C -0.759 176.547 177.300 0.010 0.000 1.204 71 P CA -0.004 63.093 63.100 -0.005 0.000 0.768 71 P CB 0.456 32.148 31.700 -0.013 0.000 0.842 72 K N 1.980 122.367 120.400 -0.020 0.000 2.512 72 K HA 0.704 5.024 4.320 -0.000 0.000 0.263 72 K C -1.484 175.109 176.600 -0.011 0.000 0.966 72 K CA -0.924 55.381 56.287 0.031 0.000 0.851 72 K CB 2.163 34.759 32.500 0.160 0.000 1.395 72 K HN 0.202 nan 8.250 nan 0.000 0.440 73 L N 1.800 123.039 121.223 0.027 0.000 2.464 73 L HA 0.320 4.660 4.340 -0.000 0.000 0.266 73 L C -1.092 175.807 176.870 0.049 0.000 0.965 73 L CA 0.089 54.938 54.840 0.016 0.000 0.833 73 L CB 1.704 43.761 42.059 -0.003 0.000 1.296 73 L HN 0.677 nan 8.230 nan 0.000 0.405 74 D N 4.145 124.582 120.400 0.062 0.000 2.811 74 D HA -0.210 4.430 4.640 -0.000 0.000 0.231 74 D C 1.087 177.432 176.300 0.075 0.000 1.157 74 D CA 1.625 55.663 54.000 0.064 0.000 0.716 74 D CB -0.976 39.847 40.800 0.038 0.000 1.077 74 D HN 1.229 nan 8.370 nan 0.000 0.428 75 G N -0.519 108.351 108.800 0.118 0.000 2.234 75 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.260 75 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.260 75 G C 0.291 175.241 174.900 0.082 0.000 0.987 75 G CA 0.534 45.697 45.100 0.104 0.000 0.625 75 G HN 0.567 nan 8.290 nan 0.000 0.532 76 R N 0.515 121.056 120.500 0.068 0.000 2.474 76 R HA 0.764 5.104 4.340 -0.000 0.000 0.295 76 R C 0.408 176.741 176.300 0.055 0.000 0.980 76 R CA -0.159 55.972 56.100 0.052 0.000 0.934 76 R CB 1.507 31.828 30.300 0.035 0.000 1.101 76 R HN 0.534 nan 8.270 nan 0.000 0.469 77 A N 2.888 125.738 122.820 0.050 0.000 2.386 77 A HA 0.431 4.751 4.320 -0.000 0.000 0.248 77 A C 0.042 177.644 177.584 0.030 0.000 1.082 77 A CA -0.007 52.057 52.037 0.046 0.000 0.789 77 A CB 0.470 19.497 19.000 0.044 0.000 1.025 77 A HN 0.818 nan 8.150 nan 0.000 0.490 78 R N -1.094 119.420 120.500 0.023 0.000 2.762 78 R HA 0.537 4.877 4.340 -0.000 0.000 0.271 78 R C 0.770 177.076 176.300 0.010 0.000 1.038 78 R CA -0.280 55.829 56.100 0.015 0.000 0.906 78 R CB 1.083 31.390 30.300 0.012 0.000 1.259 78 R HN 0.982 nan 8.270 nan 0.000 0.457 79 R N -0.440 120.066 120.500 0.009 0.000 1.206 79 R HA -0.232 4.108 4.340 -0.000 0.000 0.020 79 R C 0.025 176.325 176.300 -0.001 0.000 0.960 79 R CA 2.103 58.207 56.100 0.007 0.000 1.963 79 R CB -1.997 28.306 30.300 0.005 0.000 0.163 79 R HN 0.443 nan 8.270 nan 0.000 0.724 80 V N -0.003 119.910 119.914 -0.001 0.000 2.843 80 V HA 0.018 4.138 4.120 -0.000 0.000 0.305 80 V C -1.511 174.576 176.094 -0.011 0.000 1.120 80 V CA 0.120 62.416 62.300 -0.007 0.000 1.254 80 V CB 0.476 32.299 31.823 0.001 0.000 0.901 80 V HN 0.366 nan 8.190 nan 0.000 0.503 81 P HA -0.172 nan 4.420 nan 0.000 0.218 81 P C 1.477 178.770 177.300 -0.012 0.000 1.146 81 P CA 1.682 64.766 63.100 -0.027 0.000 0.813 81 P CB -0.034 31.635 31.700 -0.050 0.000 0.778 82 Q N -1.048 118.749 119.800 -0.006 0.000 2.403 82 Q HA 0.168 4.508 4.340 -0.000 0.000 0.203 82 Q C 0.274 176.278 176.000 0.006 0.000 0.932 82 Q CA 0.158 55.962 55.803 0.001 0.000 0.945 82 Q CB -0.063 28.677 28.738 0.003 0.000 1.045 82 Q HN 0.032 nan 8.270 nan 0.000 0.511 83 A N 0.927 123.751 122.820 0.007 0.000 2.312 83 A HA 0.545 4.865 4.320 -0.000 0.000 0.326 83 A C -0.205 177.385 177.584 0.010 0.000 1.172 83 A CA -0.656 51.388 52.037 0.012 0.000 0.821 83 A CB 1.371 20.380 19.000 0.015 0.000 1.166 83 A HN 0.110 nan 8.150 nan 0.000 0.493 84 V N 3.910 123.832 119.914 0.012 0.000 2.599 84 V HA 0.123 4.243 4.120 -0.000 0.000 0.300 84 V C 0.571 176.673 176.094 0.013 0.000 1.034 84 V CA 0.509 62.816 62.300 0.012 0.000 1.115 84 V CB 0.285 32.115 31.823 0.012 0.000 0.934 84 V HN 1.031 nan 8.190 nan 0.000 0.485 85 K N 1.066 121.473 120.400 0.012 0.000 3.548 85 K HA -0.134 4.186 4.320 -0.000 0.000 0.296 85 K C 0.563 177.170 176.600 0.013 0.000 1.324 85 K CA 1.124 57.419 56.287 0.013 0.000 0.976 85 K CB -1.937 30.572 32.500 0.014 0.000 1.294 85 K HN 1.032 nan 8.250 nan 0.000 0.464 86 G N 1.286 110.092 108.800 0.009 0.000 2.562 86 G HA2 0.413 4.372 3.960 -0.000 0.000 0.275 86 G HA3 0.413 4.372 3.960 -0.000 0.000 0.275 86 G C 0.286 175.187 174.900 0.002 0.000 1.196 86 G CA -0.285 44.818 45.100 0.006 0.000 0.908 86 G HN 0.327 nan 8.290 nan 0.000 0.524 87 R N -1.058 119.439 120.500 -0.005 0.000 2.774 87 R HA 0.366 4.706 4.340 -0.000 0.000 0.269 87 R C 0.084 176.368 176.300 -0.026 0.000 1.068 87 R CA -0.206 55.886 56.100 -0.014 0.000 1.180 87 R CB 0.364 30.648 30.300 -0.026 0.000 1.077 87 R HN 0.304 nan 8.270 nan 0.000 0.513 88 S N 0.575 116.258 115.700 -0.028 0.000 2.439 88 S HA 0.302 4.772 4.470 -0.000 0.000 0.282 88 S C 1.263 175.819 174.600 -0.074 0.000 1.170 88 S CA -0.043 58.139 58.200 -0.030 0.000 1.054 88 S CB 1.016 64.212 63.200 -0.007 0.000 0.956 88 S HN 0.714 nan 8.310 nan 0.000 0.490 89 A N 4.815 127.569 122.820 -0.111 0.000 1.869 89 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 89 A C 0.878 178.204 177.584 -0.431 0.000 1.203 89 A CA 1.524 53.397 52.037 -0.273 0.000 0.638 89 A CB -0.544 18.298 19.000 -0.263 0.000 0.831 89 A HN 0.925 nan 8.150 nan 0.000 0.450 90 H N -0.817 118.244 119.070 -0.015 0.000 2.488 90 H HA 0.346 4.902 4.556 -0.000 0.000 0.237 90 H C -2.583 172.732 175.328 -0.021 0.000 1.395 90 H CA -1.625 54.410 56.048 -0.021 0.000 1.491 90 H CB 0.341 30.093 29.762 -0.017 0.000 1.567 90 H HN 0.487 nan 8.280 nan 0.000 0.508 91 P HA 0.338 nan 4.420 nan 0.000 0.281 91 P C -2.751 174.544 177.300 -0.009 0.000 1.281 91 P CA -1.754 61.361 63.100 0.025 0.000 0.811 91 P CB 0.783 32.485 31.700 0.003 0.000 1.154 92 P HA 0.246 nan 4.420 nan 0.000 0.269 92 P C -0.613 176.566 177.300 -0.202 0.000 1.215 92 P CA 0.244 63.239 63.100 -0.175 0.000 0.780 92 P CB 0.343 31.919 31.700 -0.205 0.000 0.898 93 K N 0.727 120.970 120.400 -0.263 0.000 2.422 93 K HA 0.333 4.653 4.320 -0.000 0.000 0.251 93 K C 0.755 177.231 176.600 -0.207 0.000 0.933 93 K CA -0.628 55.549 56.287 -0.183 0.000 0.798 93 K CB 1.474 33.906 32.500 -0.113 0.000 1.238 93 K HN 0.168 nan 8.250 nan 0.000 0.428 94 T N 1.394 115.866 114.554 -0.135 0.000 2.777 94 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 94 T C 1.019 175.674 174.700 -0.076 0.000 1.040 94 T CA 1.628 63.671 62.100 -0.096 0.000 1.141 94 T CB -0.066 68.774 68.868 -0.047 0.000 0.868 94 T HN 0.570 nan 8.240 nan 0.000 0.444 95 E N 1.310 121.470 120.200 -0.066 0.000 2.267 95 E HA -0.048 4.302 4.350 -0.000 0.000 0.197 95 E C 0.982 177.551 176.600 -0.052 0.000 0.998 95 E CA 0.602 56.972 56.400 -0.050 0.000 0.830 95 E CB -0.224 29.449 29.700 -0.045 0.000 0.751 95 E HN 0.466 nan 8.360 nan 0.000 0.491 96 K N 1.842 122.197 120.400 -0.075 0.000 2.448 96 K HA -0.061 4.259 4.320 -0.000 0.000 0.278 96 K C -0.475 176.096 176.600 -0.049 0.000 1.009 96 K CA -0.090 56.155 56.287 -0.070 0.000 0.995 96 K CB 0.491 32.929 32.500 -0.103 0.000 0.917 96 K HN -0.184 nan 8.250 nan 0.000 0.481 97 D N 3.813 124.194 120.400 -0.032 0.000 2.380 97 D HA 0.129 4.769 4.640 -0.000 0.000 0.230 97 D C -0.206 176.088 176.300 -0.009 0.000 1.154 97 D CA -0.300 53.690 54.000 -0.017 0.000 0.859 97 D CB 0.762 41.554 40.800 -0.013 0.000 1.045 97 D HN 0.483 nan 8.370 nan 0.000 0.495 98 R N 1.295 121.796 120.500 0.002 0.000 2.356 98 R HA 0.133 4.473 4.340 -0.000 0.000 0.234 98 R C 0.675 176.986 176.300 0.018 0.000 0.929 98 R CA -0.258 55.852 56.100 0.017 0.000 1.084 98 R CB 0.185 30.510 30.300 0.043 0.000 1.105 98 R HN 0.338 nan 8.270 nan 0.000 0.515 99 S N -0.247 115.460 115.700 0.011 0.000 2.616 99 S HA 0.510 4.980 4.470 -0.000 0.000 0.277 99 S C -0.125 174.479 174.600 0.006 0.000 1.234 99 S CA -0.774 57.432 58.200 0.010 0.000 1.028 99 S CB 1.137 64.341 63.200 0.007 0.000 0.988 99 S HN 0.107 nan 8.310 nan 0.000 0.522 100 L N 1.900 123.126 121.223 0.006 0.000 2.362 100 L HA 0.537 4.877 4.340 -0.000 0.000 0.275 100 L C -0.678 176.194 176.870 0.003 0.000 0.998 100 L CA -0.842 54.000 54.840 0.004 0.000 0.820 100 L CB 1.874 43.936 42.059 0.005 0.000 1.270 100 L HN 0.668 nan 8.230 nan 0.000 0.415 101 D N 2.084 122.484 120.400 0.001 0.000 2.348 101 D HA 0.693 5.333 4.640 -0.000 0.000 0.249 101 D C -1.057 175.243 176.300 0.000 0.000 1.110 101 D CA -0.018 53.982 54.000 0.001 0.000 0.967 101 D CB 1.615 42.414 40.800 -0.000 0.000 1.139 101 D HN 0.067 nan 8.370 nan 0.000 0.466 102 L N 1.801 123.024 121.223 -0.000 0.000 2.676 102 L HA 0.305 4.645 4.340 -0.000 0.000 0.262 102 L C -1.588 175.281 176.870 -0.001 0.000 0.932 102 L CA -0.648 54.191 54.840 -0.001 0.000 0.932 102 L CB 1.552 43.610 42.059 -0.001 0.000 1.355 102 L HN 0.234 nan 8.230 nan 0.000 0.421 103 N N 3.068 121.767 118.700 -0.002 0.000 2.412 103 N HA 0.038 4.778 4.740 -0.000 0.000 0.254 103 N C 0.639 176.147 175.510 -0.002 0.000 1.232 103 N CA 0.040 53.089 53.050 -0.002 0.000 0.880 103 N CB 0.731 39.216 38.487 -0.002 0.000 1.076 103 N HN 0.558 nan 8.380 nan 0.000 0.458 104 D N 2.196 122.595 120.400 -0.002 0.000 2.123 104 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 104 D C 1.213 177.511 176.300 -0.003 0.000 0.992 104 D CA 1.385 55.384 54.000 -0.002 0.000 0.833 104 D CB 0.251 41.050 40.800 -0.001 0.000 0.954 104 D HN 0.523 nan 8.370 nan 0.000 0.455 105 K N 0.565 120.963 120.400 -0.003 0.000 2.057 105 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 105 K C 2.127 178.723 176.600 -0.006 0.000 1.049 105 K CA 0.791 57.076 56.287 -0.005 0.000 0.931 105 K CB -0.034 32.464 32.500 -0.004 0.000 0.714 105 K HN 0.150 nan 8.250 nan 0.000 0.440 106 E N 0.570 120.766 120.200 -0.006 0.000 2.106 106 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 106 E C 2.166 178.761 176.600 -0.008 0.000 0.984 106 E CA 0.724 57.120 56.400 -0.007 0.000 0.806 106 E CB 0.188 29.885 29.700 -0.005 0.000 0.750 106 E HN 0.140 nan 8.360 nan 0.000 0.458 107 R N 0.322 120.818 120.500 -0.007 0.000 2.073 107 R HA -0.121 4.219 4.340 -0.000 0.000 0.229 107 R C 2.187 178.480 176.300 -0.011 0.000 1.120 107 R CA 1.371 57.466 56.100 -0.008 0.000 0.967 107 R CB 0.057 30.354 30.300 -0.005 0.000 0.862 107 R HN 0.217 nan 8.270 nan 0.000 0.436 108 Q N 0.329 120.123 119.800 -0.010 0.000 2.084 108 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 108 Q C 2.097 178.085 176.000 -0.020 0.000 0.978 108 Q CA 1.227 57.022 55.803 -0.013 0.000 0.844 108 Q CB -0.165 28.567 28.738 -0.010 0.000 0.898 108 Q HN 0.208 nan 8.270 nan 0.000 0.426 109 L N 0.846 122.058 121.223 -0.018 0.000 2.079 109 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 109 L C 2.103 178.957 176.870 -0.027 0.000 1.081 109 L CA 2.137 56.965 54.840 -0.021 0.000 0.752 109 L CB -0.878 41.172 42.059 -0.016 0.000 0.896 109 L HN 0.122 nan 8.230 nan 0.000 0.433 110 A N -1.252 121.555 122.820 -0.022 0.000 1.969 110 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 110 A C 2.248 179.812 177.584 -0.033 0.000 1.169 110 A CA 1.695 53.717 52.037 -0.024 0.000 0.635 110 A CB -0.955 18.034 19.000 -0.017 0.000 0.810 110 A HN 0.315 nan 8.150 nan 0.000 0.445 111 V N 0.002 119.895 119.914 -0.034 0.000 2.343 111 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 111 V C 2.634 178.686 176.094 -0.071 0.000 1.051 111 V CA 2.304 64.579 62.300 -0.042 0.000 1.036 111 V CB -0.820 30.985 31.823 -0.031 0.000 0.654 111 V HN 0.541 nan 8.190 nan 0.000 0.451 112 R N -0.116 120.340 120.500 -0.074 0.000 2.081 112 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 112 R C 2.674 178.899 176.300 -0.125 0.000 1.131 112 R CA 1.597 57.631 56.100 -0.110 0.000 0.960 112 R CB -0.630 29.623 30.300 -0.078 0.000 0.856 112 R HN 0.443 nan 8.270 nan 0.000 0.436 113 S N 0.290 115.942 115.700 -0.080 0.000 2.382 113 S HA -0.104 4.366 4.470 -0.000 0.000 0.228 113 S C 2.022 176.577 174.600 -0.074 0.000 1.027 113 S CA 1.121 59.281 58.200 -0.067 0.000 0.991 113 S CB -0.139 63.037 63.200 -0.039 0.000 0.823 113 S HN 0.445 nan 8.310 nan 0.000 0.469 114 A N 1.257 124.034 122.820 -0.071 0.000 1.933 114 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 114 A C 2.063 179.593 177.584 -0.090 0.000 1.175 114 A CA 1.276 53.277 52.037 -0.060 0.000 0.628 114 A CB -0.748 18.224 19.000 -0.046 0.000 0.814 114 A HN 0.504 nan 8.150 nan 0.000 0.444 115 L N -0.235 120.889 121.223 -0.164 0.000 1.994 115 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 115 L C 2.942 179.579 176.870 -0.390 0.000 1.071 115 L CA 2.077 56.727 54.840 -0.316 0.000 0.745 115 L CB -1.311 40.439 42.059 -0.515 0.000 0.892 115 L HN 0.402 nan 8.230 nan 0.000 0.431 116 A N -0.758 121.869 122.820 -0.322 0.000 1.892 116 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 116 A C 2.417 179.993 177.584 -0.012 0.000 1.188 116 A CA 2.134 54.086 52.037 -0.142 0.000 0.631 116 A CB -1.123 17.827 19.000 -0.083 0.000 0.822 116 A HN 0.489 nan 8.150 nan 0.000 0.447 117 A N -1.206 121.598 122.820 -0.027 0.000 2.084 117 A HA -0.121 4.199 4.320 -0.000 0.000 0.221 117 A C 2.192 179.792 177.584 0.028 0.000 1.161 117 A CA 2.288 54.329 52.037 0.006 0.000 0.653 117 A CB -1.210 17.787 19.000 -0.005 0.000 0.802 117 A HN 0.468 nan 8.150 nan 0.000 0.457 118 T N -0.026 114.555 114.554 0.046 0.000 2.821 118 T HA 0.060 4.410 4.350 -0.000 0.000 0.267 118 T C 1.758 176.534 174.700 0.126 0.000 1.046 118 T CA 1.240 63.396 62.100 0.093 0.000 1.139 118 T CB -0.244 68.755 68.868 0.218 0.000 0.871 118 T HN 0.577 nan 8.240 nan 0.000 0.454 119 A N 1.152 124.093 122.820 0.202 0.000 2.291 119 A HA 0.135 4.455 4.320 -0.000 0.000 0.220 119 A C 0.615 178.247 177.584 0.080 0.000 1.262 119 A CA -0.035 52.090 52.037 0.147 0.000 0.867 119 A CB -0.094 19.035 19.000 0.216 0.000 0.888 119 A HN 0.259 nan 8.150 nan 0.000 0.487 120 D N 0.087 120.527 120.400 0.067 0.000 2.438 120 D HA 0.514 5.154 4.640 -0.000 0.000 0.257 120 D C 1.162 177.507 176.300 0.075 0.000 1.148 120 D CA 0.338 54.375 54.000 0.061 0.000 0.902 120 D CB 1.058 41.890 40.800 0.053 0.000 1.062 120 D HN 0.087 nan 8.370 nan 0.000 0.518 121 A N 3.762 126.642 122.820 0.100 0.000 1.971 121 A HA -0.249 4.071 4.320 -0.000 0.000 0.222 121 A C 1.689 179.395 177.584 0.203 0.000 1.182 121 A CA 1.603 53.752 52.037 0.188 0.000 0.649 121 A CB -0.093 19.017 19.000 0.183 0.000 0.818 121 A HN 0.556 nan 8.150 nan 0.000 0.458 122 D N -0.286 120.186 120.400 0.119 0.000 2.103 122 D HA -0.076 4.564 4.640 -0.000 0.000 0.199 122 D C 2.061 178.423 176.300 0.104 0.000 0.978 122 D CA 1.038 55.096 54.000 0.098 0.000 0.829 122 D CB -0.329 40.506 40.800 0.059 0.000 0.981 122 D HN 0.464 nan 8.370 nan 0.000 0.464 123 L N 0.841 122.115 121.223 0.085 0.000 1.989 123 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 123 L C 2.672 179.603 176.870 0.101 0.000 1.071 123 L CA 0.841 55.725 54.840 0.074 0.000 0.749 123 L CB -0.499 41.591 42.059 0.052 0.000 0.890 123 L HN -0.067 nan 8.230 nan 0.000 0.431 124 V N 0.134 120.106 119.914 0.097 0.000 2.370 124 V HA -0.366 3.754 4.120 -0.000 0.000 0.252 124 V C 2.666 178.911 176.094 0.250 0.000 1.068 124 V CA 2.012 64.361 62.300 0.082 0.000 1.061 124 V CB -1.030 30.735 31.823 -0.097 0.000 0.656 124 V HN 0.542 nan 8.190 nan 0.000 0.455 125 A N -0.711 122.305 122.820 0.327 0.000 1.968 125 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 125 A C 2.023 179.716 177.584 0.182 0.000 1.169 125 A CA 1.532 53.769 52.037 0.334 0.000 0.638 125 A CB -0.447 18.677 19.000 0.206 0.000 0.812 125 A HN 0.528 nan 8.150 nan 0.000 0.446 126 D N -0.394 120.085 120.400 0.132 0.000 2.097 126 D HA -0.151 4.488 4.640 -0.000 0.000 0.195 126 D C 2.029 178.377 176.300 0.079 0.000 0.989 126 D CA 1.135 55.185 54.000 0.083 0.000 0.827 126 D CB -0.333 40.505 40.800 0.064 0.000 0.966 126 D HN 0.457 nan 8.370 nan 0.000 0.456 127 R N -0.183 120.381 120.500 0.107 0.000 2.170 127 R HA -0.153 4.187 4.340 -0.000 0.000 0.242 127 R C 1.252 177.571 176.300 0.031 0.000 1.145 127 R CA 1.652 57.807 56.100 0.091 0.000 0.984 127 R CB 0.049 30.450 30.300 0.169 0.000 0.869 127 R HN 0.338 nan 8.270 nan 0.000 0.455 128 G N -1.572 107.266 108.800 0.063 0.000 2.296 128 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.188 128 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.188 128 G C -0.574 174.318 174.900 -0.013 0.000 1.000 128 G CA -0.031 45.062 45.100 -0.012 0.000 0.672 128 G HN 0.475 nan 8.290 nan 0.000 0.483 129 H N 1.634 120.752 119.070 0.080 0.000 2.928 129 H HA 0.452 5.008 4.556 -0.000 0.000 0.338 129 H C 0.060 175.552 175.328 0.275 0.000 1.047 129 H CA 0.597 56.704 56.048 0.098 0.000 1.435 129 H CB 0.692 30.429 29.762 -0.042 0.000 1.428 129 H HN 0.049 nan 8.280 nan 0.000 0.590 130 E N 3.955 124.348 120.200 0.323 0.000 2.109 130 E HA 0.265 4.615 4.350 -0.000 0.000 0.278 130 E C -0.837 176.004 176.600 0.401 0.000 0.954 130 E CA -0.386 56.181 56.400 0.279 0.000 0.779 130 E CB 0.591 30.359 29.700 0.114 0.000 1.093 130 E HN 0.553 nan 8.360 nan 0.000 0.401 131 F N -0.355 119.609 119.950 0.024 0.000 2.719 131 F HA 0.430 4.957 4.527 -0.000 0.000 0.309 131 F C -1.079 174.725 175.800 0.007 0.000 1.138 131 F CA -1.116 56.890 58.000 0.011 0.000 0.943 131 F CB 1.502 40.499 39.000 -0.005 0.000 1.304 131 F HN -0.073 nan 8.300 nan 0.000 0.445 132 D N 3.037 123.398 120.400 -0.064 0.000 2.464 132 D HA 0.410 5.050 4.640 -0.000 0.000 0.243 132 D C -0.818 175.456 176.300 -0.044 0.000 1.104 132 D CA -0.123 53.788 54.000 -0.149 0.000 0.883 132 D CB 1.836 42.603 40.800 -0.054 0.000 1.050 132 D HN 0.727 nan 8.370 nan 0.000 0.524 133 R N 1.294 121.740 120.500 -0.089 0.000 2.728 133 R HA 0.155 4.495 4.340 -0.000 0.000 0.274 133 R C -0.996 175.344 176.300 0.067 0.000 1.032 133 R CA -0.419 55.726 56.100 0.075 0.000 0.866 133 R CB 1.596 32.048 30.300 0.254 0.000 1.263 133 R HN 0.009 nan 8.270 nan 0.000 0.475 134 D N -0.023 120.429 120.400 0.086 0.000 2.626 134 D HA 0.046 4.686 4.640 -0.000 0.000 0.274 134 D C -0.338 176.018 176.300 0.094 0.000 1.045 134 D CA 0.284 54.329 54.000 0.075 0.000 0.925 134 D CB 0.642 41.468 40.800 0.043 0.000 1.260 134 D HN 0.393 nan 8.370 nan 0.000 0.490 135 E N 0.919 121.169 120.200 0.084 0.000 2.349 135 E HA 0.398 4.748 4.350 -0.000 0.000 0.265 135 E C -1.086 175.543 176.600 0.048 0.000 1.064 135 E CA -0.209 56.228 56.400 0.061 0.000 0.886 135 E CB 1.703 31.446 29.700 0.071 0.000 1.036 135 E HN -0.246 nan 8.360 nan 0.000 0.413 136 V N 4.186 124.107 119.914 0.011 0.000 2.946 136 V HA 0.193 4.313 4.120 -0.000 0.000 0.258 136 V C -2.574 173.502 176.094 -0.030 0.000 1.726 136 V CA -1.329 60.956 62.300 -0.025 0.000 0.940 136 V CB 2.252 34.059 31.823 -0.027 0.000 1.309 136 V HN 0.678 nan 8.190 nan 0.000 0.458 137 P HA 0.131 nan 4.420 nan 0.000 0.270 137 P C -0.430 176.847 177.300 -0.038 0.000 1.227 137 P CA 0.203 63.312 63.100 0.014 0.000 0.788 137 P CB 0.692 32.520 31.700 0.213 0.000 0.926 138 V N 2.519 122.395 119.914 -0.063 0.000 2.405 138 V HA 0.061 4.181 4.120 -0.000 0.000 0.264 138 V C 0.790 176.852 176.094 -0.053 0.000 1.048 138 V CA -0.230 61.995 62.300 -0.125 0.000 0.966 138 V CB 0.739 32.431 31.823 -0.219 0.000 1.015 138 V HN 0.241 nan 8.190 nan 0.000 0.477 139 V N 6.139 126.048 119.914 -0.007 0.000 2.644 139 V HA 0.607 4.727 4.120 -0.000 0.000 0.295 139 V C 0.116 176.261 176.094 0.084 0.000 1.053 139 V CA -0.308 62.023 62.300 0.051 0.000 0.987 139 V CB 1.802 33.651 31.823 0.044 0.000 1.006 139 V HN 0.593 nan 8.190 nan 0.000 0.472 140 V N 1.858 121.805 119.914 0.054 0.000 3.147 140 V HA 0.473 4.593 4.120 -0.000 0.000 0.306 140 V C -0.089 176.059 176.094 0.090 0.000 1.209 140 V CA -0.674 61.662 62.300 0.061 0.000 1.023 140 V CB 2.773 34.537 31.823 -0.098 0.000 1.059 140 V HN 1.006 nan 8.190 nan 0.000 0.435 141 S N 0.322 116.095 115.700 0.121 0.000 2.564 141 S HA 0.142 4.612 4.470 -0.000 0.000 0.278 141 S C 0.590 175.284 174.600 0.157 0.000 1.333 141 S CA -0.207 58.063 58.200 0.117 0.000 1.048 141 S CB 0.821 64.082 63.200 0.102 0.000 0.900 141 S HN 0.719 nan 8.310 nan 0.000 0.505 142 D N 1.345 121.823 120.400 0.130 0.000 2.254 142 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 142 D C 0.926 177.316 176.300 0.150 0.000 0.998 142 D CA 1.407 55.493 54.000 0.142 0.000 0.885 142 D CB -0.262 40.596 40.800 0.096 0.000 0.915 142 D HN 0.644 nan 8.370 nan 0.000 0.460 143 D N -0.816 119.663 120.400 0.131 0.000 2.403 143 D HA -0.134 4.506 4.640 -0.000 0.000 0.227 143 D C 1.535 177.910 176.300 0.125 0.000 0.995 143 D CA 0.121 54.182 54.000 0.102 0.000 0.928 143 D CB -0.214 40.634 40.800 0.080 0.000 0.887 143 D HN 0.293 nan 8.370 nan 0.000 0.529 144 F N 1.799 121.773 119.950 0.041 0.000 2.186 144 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 144 F C 1.925 177.735 175.800 0.017 0.000 1.090 144 F CA 1.038 59.061 58.000 0.038 0.000 1.307 144 F CB 0.050 39.091 39.000 0.068 0.000 1.019 144 F HN -0.165 nan 8.300 nan 0.000 0.489 145 E N -0.124 120.102 120.200 0.044 0.000 2.510 145 E HA -0.181 4.169 4.350 -0.000 0.000 0.202 145 E C 0.784 177.305 176.600 -0.132 0.000 1.072 145 E CA 0.793 57.153 56.400 -0.066 0.000 0.883 145 E CB -0.187 29.546 29.700 0.055 0.000 0.818 145 E HN 0.552 nan 8.360 nan 0.000 0.548 146 D N -0.277 120.046 120.400 -0.128 0.000 2.407 146 D HA 0.081 4.721 4.640 -0.000 0.000 0.208 146 D C 0.686 176.898 176.300 -0.146 0.000 1.083 146 D CA 0.011 53.948 54.000 -0.105 0.000 0.844 146 D CB 0.604 41.375 40.800 -0.048 0.000 0.967 146 D HN 0.116 nan 8.370 nan 0.000 0.506 147 L N 0.513 121.592 121.223 -0.239 0.000 2.479 147 L HA 0.006 4.346 4.340 -0.000 0.000 0.270 147 L C 1.498 178.245 176.870 -0.206 0.000 1.236 147 L CA -0.077 54.626 54.840 -0.228 0.000 0.823 147 L CB 0.991 42.849 42.059 -0.336 0.000 1.098 147 L HN -0.197 nan 8.230 nan 0.000 0.500 148 V N -1.470 118.354 119.914 -0.151 0.000 3.165 148 V HA 0.100 4.220 4.120 -0.000 0.000 0.231 148 V C 0.231 176.259 176.094 -0.110 0.000 1.365 148 V CA 0.178 62.404 62.300 -0.123 0.000 1.286 148 V CB 0.511 32.283 31.823 -0.085 0.000 1.081 148 V HN 0.568 nan 8.190 nan 0.000 0.477 149 K N 1.231 121.575 120.400 -0.094 0.000 2.205 149 K HA 0.385 4.705 4.320 -0.000 0.000 0.279 149 K C 1.011 177.561 176.600 -0.082 0.000 1.027 149 K CA -0.037 56.205 56.287 -0.074 0.000 0.932 149 K CB 1.416 33.885 32.500 -0.052 0.000 1.032 149 K HN 0.126 nan 8.250 nan 0.000 0.466 150 T N 1.947 116.458 114.554 -0.071 0.000 2.708 150 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 150 T C 1.637 176.316 174.700 -0.035 0.000 1.037 150 T CA 1.171 63.232 62.100 -0.065 0.000 1.146 150 T CB 0.081 68.922 68.868 -0.046 0.000 0.865 150 T HN 0.424 nan 8.240 nan 0.000 0.435 151 Q N 0.982 120.766 119.800 -0.027 0.000 2.173 151 Q HA -0.174 4.166 4.340 -0.000 0.000 0.208 151 Q C 2.230 178.219 176.000 -0.018 0.000 0.989 151 Q CA 1.483 57.275 55.803 -0.018 0.000 0.872 151 Q CB -0.314 28.412 28.738 -0.019 0.000 0.909 151 Q HN 0.669 nan 8.270 nan 0.000 0.420 152 E N -0.317 119.868 120.200 -0.025 0.000 2.031 152 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 152 E C 2.089 178.696 176.600 0.012 0.000 0.994 152 E CA 1.239 57.631 56.400 -0.014 0.000 0.800 152 E CB 0.071 29.753 29.700 -0.031 0.000 0.752 152 E HN 0.098 nan 8.360 nan 0.000 0.447 153 V N 1.125 121.041 119.914 0.003 0.000 2.546 153 V HA -0.240 3.880 4.120 -0.000 0.000 0.254 153 V C 2.251 178.411 176.094 0.110 0.000 1.076 153 V CA 1.135 63.478 62.300 0.072 0.000 1.087 153 V CB -0.492 31.325 31.823 -0.011 0.000 0.674 153 V HN 0.129 nan 8.190 nan 0.000 0.470 154 V N -0.253 119.695 119.914 0.057 0.000 2.244 154 V HA -0.238 3.882 4.120 -0.000 0.000 0.244 154 V C 2.544 178.623 176.094 -0.024 0.000 1.042 154 V CA 2.361 64.683 62.300 0.036 0.000 1.006 154 V CB -0.808 30.997 31.823 -0.030 0.000 0.641 154 V HN 0.565 nan 8.190 nan 0.000 0.446 155 S N 0.272 115.954 115.700 -0.030 0.000 2.365 155 S HA -0.249 4.221 4.470 -0.000 0.000 0.225 155 S C 1.923 176.536 174.600 0.022 0.000 1.039 155 S CA 2.061 60.245 58.200 -0.026 0.000 1.033 155 S CB -0.589 62.606 63.200 -0.009 0.000 0.887 155 S HN 0.448 nan 8.310 nan 0.000 0.447 156 L N 1.777 123.040 121.223 0.067 0.000 2.043 156 L HA -0.055 4.285 4.340 -0.000 0.000 0.212 156 L C 1.877 178.804 176.870 0.096 0.000 1.075 156 L CA 1.687 56.588 54.840 0.102 0.000 0.752 156 L CB -0.631 41.529 42.059 0.167 0.000 0.891 156 L HN 0.315 nan 8.230 nan 0.000 0.432 157 L N -1.020 120.278 121.223 0.125 0.000 2.217 157 L HA -0.116 4.224 4.340 -0.000 0.000 0.211 157 L C 2.390 179.332 176.870 0.120 0.000 1.107 157 L CA 0.954 55.881 54.840 0.145 0.000 0.783 157 L CB -0.528 41.685 42.059 0.257 0.000 0.919 157 L HN 0.368 nan 8.230 nan 0.000 0.442 158 E N 0.463 120.698 120.200 0.058 0.000 2.216 158 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 158 E C 2.077 178.701 176.600 0.040 0.000 0.988 158 E CA 0.884 57.303 56.400 0.031 0.000 0.834 158 E CB -0.013 29.641 29.700 -0.077 0.000 0.772 158 E HN 0.438 nan 8.360 nan 0.000 0.479 159 A N 0.608 123.452 122.820 0.039 0.000 2.235 159 A HA 0.052 4.372 4.320 -0.000 0.000 0.208 159 A C 1.641 179.249 177.584 0.041 0.000 1.172 159 A CA 0.440 52.505 52.037 0.046 0.000 0.786 159 A CB -0.015 19.020 19.000 0.058 0.000 0.804 159 A HN 0.126 nan 8.150 nan 0.000 0.479 160 L N -0.752 120.484 121.223 0.022 0.000 2.959 160 L HA 0.150 4.490 4.340 -0.000 0.000 0.259 160 L C -0.434 176.441 176.870 0.008 0.000 1.185 160 L CA -0.171 54.647 54.840 -0.037 0.000 0.998 160 L CB 0.062 42.055 42.059 -0.111 0.000 1.337 160 L HN 0.269 nan 8.230 nan 0.000 0.555 161 D N 0.048 120.479 120.400 0.052 0.000 2.792 161 D HA -0.198 4.442 4.640 -0.000 0.000 0.231 161 D C 0.922 177.294 176.300 0.121 0.000 1.160 161 D CA 0.807 54.854 54.000 0.078 0.000 0.697 161 D CB -1.090 39.743 40.800 0.056 0.000 1.070 161 D HN 0.217 nan 8.370 nan 0.000 0.426 162 V N -0.580 119.408 119.914 0.124 0.000 3.432 162 V HA -0.014 4.106 4.120 -0.000 0.000 0.298 162 V C 1.659 177.837 176.094 0.141 0.000 1.464 162 V CA 0.419 62.797 62.300 0.132 0.000 1.046 162 V CB 0.327 32.167 31.823 0.030 0.000 0.887 162 V HN 0.287 nan 8.190 nan 0.000 0.441 163 H N 0.804 119.918 119.070 0.075 0.000 2.524 163 H HA 0.103 4.659 4.556 -0.000 0.000 0.282 163 H C 2.031 177.407 175.328 0.080 0.000 1.016 163 H CA 1.509 57.605 56.048 0.078 0.000 1.270 163 H CB 0.254 30.057 29.762 0.069 0.000 1.394 163 H HN 0.434 nan 8.280 nan 0.000 0.568 164 A N 0.417 123.272 122.820 0.058 0.000 1.948 164 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 164 A C 2.177 179.741 177.584 -0.034 0.000 1.177 164 A CA 2.000 54.044 52.037 0.013 0.000 0.636 164 A CB -0.747 18.299 19.000 0.076 0.000 0.815 164 A HN 0.612 nan 8.150 nan 0.000 0.449 165 D N -0.183 120.226 120.400 0.016 0.000 2.149 165 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 165 D C 1.652 177.925 176.300 -0.045 0.000 0.990 165 D CA 1.405 55.423 54.000 0.031 0.000 0.839 165 D CB -0.222 40.630 40.800 0.087 0.000 0.948 165 D HN 0.539 nan 8.370 nan 0.000 0.460 166 I N 0.189 120.672 120.570 -0.145 0.000 2.439 166 I HA -0.160 4.010 4.170 -0.000 0.000 0.251 166 I C 1.471 177.485 176.117 -0.172 0.000 1.139 166 I CA 0.731 61.930 61.300 -0.169 0.000 1.438 166 I CB -0.197 37.647 38.000 -0.259 0.000 1.085 166 I HN -0.046 nan 8.210 nan 0.000 0.427 167 D N 0.653 120.921 120.400 -0.220 0.000 2.264 167 D HA -0.157 4.483 4.640 -0.000 0.000 0.208 167 D C 2.164 178.434 176.300 -0.050 0.000 0.966 167 D CA 0.807 54.744 54.000 -0.105 0.000 0.864 167 D CB -0.160 40.602 40.800 -0.062 0.000 0.933 167 D HN 0.282 nan 8.370 nan 0.000 0.499 168 R N 0.535 121.006 120.500 -0.049 0.000 2.062 168 R HA 0.050 4.389 4.340 -0.000 0.000 0.226 168 R C 1.670 177.951 176.300 -0.031 0.000 1.125 168 R CA 1.131 57.213 56.100 -0.030 0.000 0.966 168 R CB -0.003 30.281 30.300 -0.027 0.000 0.861 168 R HN 0.024 nan 8.270 nan 0.000 0.433 169 A N 0.337 123.136 122.820 -0.035 0.000 2.259 169 A HA -0.022 4.298 4.320 -0.000 0.000 0.208 169 A C 0.533 178.107 177.584 -0.016 0.000 1.201 169 A CA 0.268 52.290 52.037 -0.024 0.000 0.824 169 A CB -0.039 18.951 19.000 -0.016 0.000 0.838 169 A HN 0.336 nan 8.150 nan 0.000 0.485 170 D N 1.104 121.493 120.400 -0.019 0.000 3.110 170 D HA 0.156 4.796 4.640 -0.000 0.000 0.254 170 D C -0.788 175.509 176.300 -0.005 0.000 1.283 170 D CA 0.241 54.234 54.000 -0.011 0.000 0.944 170 D CB -0.214 40.580 40.800 -0.009 0.000 1.066 170 D HN 0.482 nan 8.370 nan 0.000 0.496 171 E N 0.773 120.972 120.200 -0.002 0.000 2.646 171 E HA 0.058 4.408 4.350 -0.000 0.000 0.336 171 E C -0.340 176.274 176.600 0.022 0.000 1.027 171 E CA -0.460 55.945 56.400 0.009 0.000 0.765 171 E CB 1.131 30.837 29.700 0.009 0.000 1.545 171 E HN 0.203 nan 8.360 nan 0.000 0.382 172 T N -0.016 114.556 114.554 0.029 0.000 2.903 172 T HA 0.147 4.497 4.350 -0.000 0.000 0.314 172 T C 0.191 174.966 174.700 0.126 0.000 1.078 172 T CA -0.399 61.747 62.100 0.076 0.000 1.114 172 T CB 1.555 70.458 68.868 0.058 0.000 0.987 172 T HN 0.257 nan 8.240 nan 0.000 0.548 173 K N 2.170 122.656 120.400 0.143 0.000 2.244 173 K HA 0.446 4.766 4.320 -0.000 0.000 0.260 173 K C -0.846 175.809 176.600 0.091 0.000 0.951 173 K CA -0.882 55.462 56.287 0.095 0.000 0.826 173 K CB 1.061 33.590 32.500 0.047 0.000 1.108 173 K HN 0.704 nan 8.250 nan 0.000 0.433 174 I N 5.467 126.045 120.570 0.013 0.000 2.281 174 I HA 0.104 4.274 4.170 -0.000 0.000 0.293 174 I C 0.132 176.185 176.117 -0.106 0.000 1.085 174 I CA -0.462 60.751 61.300 -0.144 0.000 1.257 174 I CB 0.785 38.686 38.000 -0.165 0.000 1.430 174 I HN 0.511 nan 8.210 nan 0.000 0.489 175 K N 4.422 124.757 120.400 -0.108 0.000 2.440 175 K HA 0.270 4.590 4.320 -0.000 0.000 0.270 175 K C 0.225 176.782 176.600 -0.072 0.000 0.980 175 K CA -0.230 56.015 56.287 -0.070 0.000 0.953 175 K CB 0.505 32.969 32.500 -0.061 0.000 0.925 175 K HN 0.653 nan 8.250 nan 0.000 0.497 176 A N 1.473 124.264 122.820 -0.048 0.000 2.310 176 A HA 0.680 5.000 4.320 -0.000 0.000 0.299 176 A C 0.316 177.875 177.584 -0.041 0.000 1.147 176 A CA 0.302 52.314 52.037 -0.043 0.000 0.818 176 A CB 0.542 19.524 19.000 -0.030 0.000 1.096 176 A HN 0.805 nan 8.150 nan 0.000 0.495 177 G N 0.568 109.344 108.800 -0.041 0.000 2.570 177 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.686 177 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.686 177 G C 0.069 174.943 174.900 -0.043 0.000 1.257 177 G CA -0.096 44.982 45.100 -0.037 0.000 0.846 177 G HN 0.782 nan 8.290 nan 0.000 0.627 178 Q N 0.046 119.823 119.800 -0.037 0.000 2.561 178 Q HA 0.011 4.351 4.340 -0.000 0.000 0.217 178 Q C 2.555 178.528 176.000 -0.043 0.000 0.980 178 Q CA 1.093 56.873 55.803 -0.039 0.000 0.927 178 Q CB -0.205 28.513 28.738 -0.032 0.000 0.980 178 Q HN 0.984 nan 8.270 nan 0.000 0.525 179 G N 1.272 110.045 108.800 -0.046 0.000 2.469 179 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.219 179 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.219 179 G C 1.577 176.447 174.900 -0.049 0.000 1.150 179 G CA 1.282 46.355 45.100 -0.045 0.000 0.763 179 G HN 0.534 nan 8.290 nan 0.000 0.561 180 S N 1.437 117.098 115.700 -0.065 0.000 2.374 180 S HA -0.031 4.439 4.470 -0.000 0.000 0.227 180 S C 2.531 177.101 174.600 -0.050 0.000 1.037 180 S CA 1.648 59.801 58.200 -0.077 0.000 1.024 180 S CB -0.693 62.443 63.200 -0.107 0.000 0.861 180 S HN 0.789 nan 8.310 nan 0.000 0.456 181 A N 1.636 124.431 122.820 -0.042 0.000 2.225 181 A HA 0.055 4.375 4.320 -0.000 0.000 0.215 181 A C 2.001 179.570 177.584 -0.024 0.000 1.164 181 A CA 0.782 52.800 52.037 -0.030 0.000 0.710 181 A CB -0.391 18.592 19.000 -0.028 0.000 0.780 181 A HN 0.653 nan 8.150 nan 0.000 0.473 182 R N -1.771 118.713 120.500 -0.027 0.000 2.596 182 R HA 0.319 4.659 4.340 -0.000 0.000 0.369 182 R C 0.890 177.183 176.300 -0.013 0.000 1.042 182 R CA 0.382 56.468 56.100 -0.022 0.000 1.120 182 R CB 0.267 30.547 30.300 -0.033 0.000 1.353 182 R HN 0.567 nan 8.270 nan 0.000 0.564 183 G N 2.107 110.903 108.800 -0.006 0.000 2.132 183 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.234 183 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.234 183 G C 0.387 175.300 174.900 0.022 0.000 0.989 183 G CA -0.242 44.865 45.100 0.013 0.000 0.676 183 G HN 0.331 nan 8.290 nan 0.000 0.522 184 R N -0.218 120.281 120.500 -0.001 0.000 2.767 184 R HA 0.302 4.642 4.340 -0.000 0.000 0.377 184 R C 1.730 178.014 176.300 -0.027 0.000 1.151 184 R CA 0.070 56.172 56.100 0.004 0.000 1.046 184 R CB 0.357 30.650 30.300 -0.011 0.000 1.404 184 R HN 0.356 nan 8.270 nan 0.000 0.580 185 K N 0.463 120.827 120.400 -0.060 0.000 2.032 185 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 185 K C -0.134 176.266 176.600 -0.334 0.000 1.048 185 K CA 1.548 57.681 56.287 -0.257 0.000 0.927 185 K CB 0.137 32.378 32.500 -0.432 0.000 0.712 185 K HN 0.065 nan 8.250 nan 0.000 0.441 186 Y N -0.538 119.757 120.300 -0.007 0.000 2.596 186 Y HA 0.417 4.967 4.550 -0.000 0.000 0.326 186 Y C -0.183 175.713 175.900 -0.007 0.000 1.167 186 Y CA -1.101 56.995 58.100 -0.007 0.000 1.246 186 Y CB 1.298 39.755 38.460 -0.005 0.000 1.347 186 Y HN 0.029 nan 8.280 nan 0.000 0.515 187 R N 0.055 120.668 120.500 0.188 0.000 2.690 187 R HA 0.750 5.090 4.340 -0.000 0.000 0.269 187 R C -1.847 174.497 176.300 0.073 0.000 1.037 187 R CA -1.204 54.951 56.100 0.092 0.000 0.877 187 R CB 1.937 32.267 30.300 0.050 0.000 1.255 187 R HN 0.833 nan 8.270 nan 0.000 0.467 188 R N 0.523 121.046 120.500 0.039 0.000 2.710 188 R HA 0.593 4.933 4.340 -0.000 0.000 0.270 188 R C -2.875 173.426 176.300 0.002 0.000 1.021 188 R CA -2.031 54.081 56.100 0.020 0.000 0.889 188 R CB 1.507 31.815 30.300 0.014 0.000 1.243 188 R HN 0.476 nan 8.270 nan 0.000 0.464 189 P HA 0.068 nan 4.420 nan 0.000 0.267 189 P C -0.884 176.395 177.300 -0.035 0.000 1.200 189 P CA -0.067 63.010 63.100 -0.038 0.000 0.772 189 P CB 0.628 32.295 31.700 -0.055 0.000 0.855 190 A N 2.004 124.793 122.820 -0.052 0.000 2.366 190 A HA 0.492 4.812 4.320 -0.000 0.000 0.272 190 A C 0.904 178.478 177.584 -0.016 0.000 1.135 190 A CA 0.154 52.181 52.037 -0.017 0.000 0.804 190 A CB -0.082 18.916 19.000 -0.003 0.000 1.064 190 A HN 0.599 nan 8.150 nan 0.000 0.499 191 S N 3.146 118.874 115.700 0.046 0.000 4.337 191 S HA 0.598 5.068 4.470 -0.000 0.000 0.207 191 S C 0.277 174.941 174.600 0.106 0.000 1.031 191 S CA -0.463 57.794 58.200 0.095 0.000 1.792 191 S CB -0.496 62.736 63.200 0.054 0.000 0.767 191 S HN 0.555 nan 8.310 nan 0.000 0.736 192 I N 2.115 122.679 120.570 -0.010 0.000 2.529 192 I HA 0.316 4.486 4.170 -0.000 0.000 0.284 192 I C -0.588 175.355 176.117 -0.290 0.000 1.082 192 I CA -0.467 60.681 61.300 -0.254 0.000 1.406 192 I CB 0.994 38.715 38.000 -0.465 0.000 1.405 192 I HN 0.417 nan 8.210 nan 0.000 0.548 193 L N 7.556 128.540 121.223 -0.399 0.000 2.295 193 L HA 0.497 4.837 4.340 -0.000 0.000 0.285 193 L C -1.281 175.301 176.870 -0.481 0.000 1.035 193 L CA 0.212 54.886 54.840 -0.276 0.000 0.806 193 L CB 0.708 42.632 42.059 -0.224 0.000 1.214 193 L HN 0.235 nan 8.230 nan 0.000 0.426 194 F N 5.239 125.121 119.950 -0.113 0.000 2.361 194 F HA 0.485 5.012 4.527 -0.000 0.000 0.364 194 F C -0.108 175.617 175.800 -0.126 0.000 1.117 194 F CA -0.727 57.207 58.000 -0.111 0.000 1.071 194 F CB 1.499 40.535 39.000 0.060 0.000 1.188 194 F HN 0.119 nan 8.300 nan 0.000 0.464 195 V N 3.248 123.072 119.914 -0.150 0.000 2.370 195 V HA 0.504 4.624 4.120 -0.000 0.000 0.279 195 V C 0.268 176.375 176.094 0.021 0.000 1.029 195 V CA -0.527 61.685 62.300 -0.147 0.000 0.870 195 V CB 1.089 32.637 31.823 -0.458 0.000 0.984 195 V HN 0.891 nan 8.190 nan 0.000 0.451 196 T N 1.086 115.702 114.554 0.103 0.000 2.768 196 T HA 0.466 4.816 4.350 -0.000 0.000 0.268 196 T C 0.790 175.561 174.700 0.119 0.000 0.969 196 T CA 0.129 62.323 62.100 0.156 0.000 1.008 196 T CB 1.853 70.836 68.868 0.191 0.000 1.371 196 T HN 0.393 nan 8.240 nan 0.000 0.587 197 S N -1.225 114.543 115.700 0.113 0.000 2.731 197 S HA 0.126 4.596 4.470 -0.000 0.000 0.244 197 S C 1.161 175.801 174.600 0.066 0.000 1.084 197 S CA 0.144 58.398 58.200 0.090 0.000 0.877 197 S CB -0.330 62.925 63.200 0.092 0.000 0.798 197 S HN 0.661 nan 8.310 nan 0.000 0.496 198 D N 1.491 121.927 120.400 0.060 0.000 2.106 198 D HA 0.124 4.764 4.640 -0.000 0.000 0.203 198 D C 0.251 176.570 176.300 0.033 0.000 0.977 198 D CA 1.028 55.053 54.000 0.041 0.000 0.844 198 D CB 0.127 40.947 40.800 0.032 0.000 1.002 198 D HN 0.600 nan 8.370 nan 0.000 0.461 199 E N -0.301 119.919 120.200 0.032 0.000 2.412 199 E HA 0.418 4.768 4.350 -0.000 0.000 0.279 199 E C -2.826 173.791 176.600 0.028 0.000 0.984 199 E CA -2.004 54.410 56.400 0.022 0.000 0.788 199 E CB 1.983 31.686 29.700 0.006 0.000 1.277 199 E HN -0.216 nan 8.360 nan 0.000 0.455 200 P HA -0.054 nan 4.420 nan 0.000 0.266 200 P C -0.378 176.922 177.300 0.000 0.000 1.195 200 P CA -0.028 63.090 63.100 0.030 0.000 0.768 200 P CB 0.541 32.253 31.700 0.020 0.000 0.838 201 S N 2.004 117.708 115.700 0.007 0.000 2.519 201 S HA 0.017 4.487 4.470 -0.000 0.000 0.320 201 S C 1.468 175.991 174.600 -0.129 0.000 1.179 201 S CA 0.199 58.339 58.200 -0.099 0.000 1.173 201 S CB -0.987 62.133 63.200 -0.132 0.000 1.224 201 S HN 0.573 nan 8.310 nan 0.000 0.542 202 T N 2.817 117.300 114.554 -0.119 0.000 2.962 202 T HA -0.039 4.311 4.350 -0.000 0.000 0.270 202 T C 1.855 176.473 174.700 -0.136 0.000 1.088 202 T CA 0.903 62.942 62.100 -0.102 0.000 1.127 202 T CB -0.360 68.459 68.868 -0.081 0.000 0.883 202 T HN 0.659 nan 8.240 nan 0.000 0.493 203 A N 1.231 123.930 122.820 -0.201 0.000 1.968 203 A HA 0.546 4.866 4.320 -0.000 0.000 0.217 203 A C 2.608 180.049 177.584 -0.239 0.000 1.169 203 A CA 1.347 53.250 52.037 -0.223 0.000 0.638 203 A CB -0.905 17.914 19.000 -0.302 0.000 0.812 203 A HN 0.730 nan 8.150 nan 0.000 0.446 204 A N 0.198 122.823 122.820 -0.324 0.000 2.085 204 A HA 0.117 4.437 4.320 -0.000 0.000 0.208 204 A C 2.055 179.496 177.584 -0.240 0.000 1.191 204 A CA 0.784 52.568 52.037 -0.422 0.000 0.799 204 A CB -0.366 17.997 19.000 -1.062 0.000 0.877 204 A HN 0.608 nan 8.150 nan 0.000 0.473 205 R N 0.531 120.939 120.500 -0.153 0.000 2.140 205 R HA -0.264 4.076 4.340 -0.000 0.000 0.250 205 R C 1.507 177.796 176.300 -0.018 0.000 1.150 205 R CA 2.255 58.328 56.100 -0.045 0.000 0.966 205 R CB -0.866 29.414 30.300 -0.033 0.000 0.869 205 R HN 0.416 nan 8.270 nan 0.000 0.445 206 N N 0.266 118.944 118.700 -0.036 0.000 2.512 206 N HA 0.030 4.770 4.740 -0.000 0.000 0.183 206 N C -0.038 175.474 175.510 0.003 0.000 1.073 206 N CA 0.153 53.193 53.050 -0.017 0.000 0.911 206 N CB -0.003 38.469 38.487 -0.026 0.000 0.964 206 N HN 0.197 nan 8.380 nan 0.000 0.447 207 L N 1.206 122.437 121.223 0.015 0.000 2.540 207 L HA 0.036 4.376 4.340 -0.000 0.000 0.276 207 L C 0.575 177.483 176.870 0.063 0.000 1.212 207 L CA -0.653 54.221 54.840 0.056 0.000 0.893 207 L CB 0.151 42.275 42.059 0.108 0.000 1.138 207 L HN 0.125 nan 8.230 nan 0.000 0.491 208 A N 3.543 126.389 122.820 0.044 0.000 2.572 208 A HA 0.279 4.599 4.320 -0.000 0.000 0.256 208 A C 1.436 179.042 177.584 0.036 0.000 1.041 208 A CA 0.722 52.774 52.037 0.025 0.000 0.790 208 A CB -0.696 18.308 19.000 0.008 0.000 0.947 208 A HN 1.207 nan 8.150 nan 0.000 0.518 209 G N 1.429 110.248 108.800 0.031 0.000 2.245 209 G HA2 0.052 4.012 3.960 -0.000 0.000 0.264 209 G HA3 0.052 4.012 3.960 -0.000 0.000 0.264 209 G C 0.766 175.705 174.900 0.065 0.000 0.985 209 G CA 0.825 45.946 45.100 0.035 0.000 0.625 209 G HN 2.311 nan 8.290 nan 0.000 0.536 210 A N -0.141 122.743 122.820 0.107 0.000 2.425 210 A HA 0.535 4.855 4.320 -0.000 0.000 0.242 210 A C 0.109 177.780 177.584 0.144 0.000 1.077 210 A CA 0.756 52.903 52.037 0.184 0.000 0.781 210 A CB 0.354 19.552 19.000 0.330 0.000 1.020 210 A HN 0.313 nan 8.150 nan 0.000 0.494 211 D N -0.382 120.117 120.400 0.165 0.000 2.732 211 D HA 0.484 5.124 4.640 -0.000 0.000 0.229 211 D C -0.931 175.470 176.300 0.168 0.000 1.152 211 D CA -0.037 54.031 54.000 0.112 0.000 0.854 211 D CB 2.079 42.910 40.800 0.052 0.000 1.590 211 D HN 0.570 nan 8.370 nan 0.000 0.468 212 V N -1.361 118.626 119.914 0.121 0.000 2.628 212 V HA 1.015 5.135 4.120 -0.000 0.000 0.306 212 V C -0.545 175.590 176.094 0.068 0.000 1.045 212 V CA -0.532 61.849 62.300 0.135 0.000 0.905 212 V CB 1.290 33.170 31.823 0.096 0.000 0.997 212 V HN 0.724 nan 8.190 nan 0.000 0.436 213 A N 2.728 125.581 122.820 0.055 0.000 2.593 213 A HA 0.921 5.241 4.320 -0.000 0.000 0.290 213 A C -0.350 177.249 177.584 0.025 0.000 1.126 213 A CA -0.642 51.406 52.037 0.019 0.000 0.695 213 A CB 1.896 20.886 19.000 -0.017 0.000 1.290 213 A HN 0.930 nan 8.150 nan 0.000 0.414 214 T N 0.396 114.964 114.554 0.023 0.000 2.885 214 T HA 0.538 4.888 4.350 -0.000 0.000 0.285 214 T C 1.353 176.077 174.700 0.040 0.000 1.019 214 T CA 0.364 62.487 62.100 0.039 0.000 1.010 214 T CB 1.573 70.465 68.868 0.039 0.000 1.022 214 T HN 1.318 nan 8.240 nan 0.000 0.466 215 A N 2.046 124.907 122.820 0.068 0.000 1.978 215 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 215 A C 2.365 179.993 177.584 0.073 0.000 1.170 215 A CA 2.289 54.384 52.037 0.096 0.000 0.636 215 A CB -0.860 18.225 19.000 0.142 0.000 0.810 215 A HN 0.868 nan 8.150 nan 0.000 0.448 216 S N 0.145 115.878 115.700 0.056 0.000 2.423 216 S HA -0.129 4.340 4.470 -0.000 0.000 0.231 216 S C 1.272 175.891 174.600 0.032 0.000 1.014 216 S CA 1.224 59.450 58.200 0.043 0.000 0.965 216 S CB -0.265 62.957 63.200 0.036 0.000 0.785 216 S HN 0.857 nan 8.310 nan 0.000 0.495 217 E N 0.149 120.365 120.200 0.028 0.000 2.715 217 E HA 0.359 4.709 4.350 -0.000 0.000 0.224 217 E C -0.011 176.596 176.600 0.012 0.000 0.962 217 E CA -0.419 55.992 56.400 0.018 0.000 1.145 217 E CB 0.256 29.965 29.700 0.015 0.000 1.083 217 E HN 0.229 nan 8.360 nan 0.000 0.506 218 V N 2.904 122.825 119.914 0.012 0.000 2.694 218 V HA 0.041 4.161 4.120 -0.000 0.000 0.306 218 V C -0.496 175.595 176.094 -0.005 0.000 1.054 218 V CA 0.422 62.719 62.300 -0.005 0.000 1.161 218 V CB 0.092 31.903 31.823 -0.020 0.000 0.916 218 V HN 0.582 nan 8.190 nan 0.000 0.490 219 N N 3.114 121.806 118.700 -0.012 0.000 2.890 219 N HA 0.442 5.182 4.740 -0.000 0.000 0.317 219 N C 0.588 176.087 175.510 -0.018 0.000 1.355 219 N CA -0.097 52.946 53.050 -0.012 0.000 0.803 219 N CB 0.823 39.307 38.487 -0.006 0.000 1.465 219 N HN 0.403 nan 8.380 nan 0.000 0.591 220 T N -0.372 114.173 114.554 -0.016 0.000 2.699 220 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 220 T C 1.106 175.797 174.700 -0.014 0.000 1.036 220 T CA 1.626 63.716 62.100 -0.017 0.000 1.147 220 T CB -0.363 68.497 68.868 -0.013 0.000 0.862 220 T HN 0.528 nan 8.240 nan 0.000 0.446 221 E N 0.799 120.993 120.200 -0.010 0.000 2.077 221 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 221 E C 2.075 178.670 176.600 -0.010 0.000 0.989 221 E CA 1.033 57.429 56.400 -0.006 0.000 0.800 221 E CB -0.151 29.548 29.700 -0.002 0.000 0.746 221 E HN 0.484 nan 8.360 nan 0.000 0.452 222 D N 0.741 121.131 120.400 -0.017 0.000 2.087 222 D HA -0.161 4.479 4.640 -0.000 0.000 0.192 222 D C 1.969 178.244 176.300 -0.041 0.000 0.993 222 D CA 0.939 54.922 54.000 -0.029 0.000 0.828 222 D CB -0.165 40.611 40.800 -0.039 0.000 0.968 222 D HN 0.070 nan 8.370 nan 0.000 0.448 223 L N 0.226 121.423 121.223 -0.043 0.000 2.093 223 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 223 L C 1.237 178.092 176.870 -0.026 0.000 1.085 223 L CA 0.871 55.685 54.840 -0.044 0.000 0.755 223 L CB -0.888 41.148 42.059 -0.038 0.000 0.904 223 L HN -0.068 nan 8.230 nan 0.000 0.435 224 A N 0.162 122.974 122.820 -0.014 0.000 3.159 224 A HA 0.497 4.817 4.320 -0.000 0.000 0.330 224 A C -2.400 175.187 177.584 0.006 0.000 1.032 224 A CA -1.120 50.917 52.037 0.001 0.000 0.841 224 A CB -0.242 18.756 19.000 -0.003 0.000 1.093 224 A HN -0.037 nan 8.150 nan 0.000 0.478 225 P HA 0.101 nan 4.420 nan 0.000 0.262 225 P C 1.101 178.406 177.300 0.008 0.000 1.182 225 P CA 2.055 65.161 63.100 0.010 0.000 0.761 225 P CB 0.731 32.441 31.700 0.016 0.000 0.795 226 G N 2.847 111.650 108.800 0.004 0.000 2.189 226 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.267 226 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.267 226 G C 0.887 175.788 174.900 0.003 0.000 0.975 226 G CA 0.454 45.556 45.100 0.002 0.000 0.644 226 G HN 1.064 nan 8.290 nan 0.000 0.537 227 G N -1.490 107.312 108.800 0.003 0.000 2.176 227 G HA2 0.194 4.154 3.960 -0.000 0.000 0.253 227 G HA3 0.194 4.154 3.960 -0.000 0.000 0.253 227 G C 0.696 175.599 174.900 0.005 0.000 0.979 227 G CA 1.194 46.295 45.100 0.002 0.000 0.641 227 G HN 2.312 nan 8.290 nan 0.000 0.530 228 A N 1.265 124.090 122.820 0.009 0.000 2.302 228 A HA 0.734 5.054 4.320 -0.000 0.000 0.295 228 A C -1.510 176.088 177.584 0.023 0.000 1.235 228 A CA -0.981 51.066 52.037 0.015 0.000 0.876 228 A CB 0.642 19.651 19.000 0.016 0.000 1.133 228 A HN 0.197 nan 8.150 nan 0.000 0.533 229 P HA 0.384 nan 4.420 nan 0.000 0.273 229 P C 0.721 178.039 177.300 0.030 0.000 1.250 229 P CA 1.061 64.170 63.100 0.016 0.000 0.793 229 P CB 0.561 32.266 31.700 0.008 0.000 1.011 230 G N -0.180 108.627 108.800 0.013 0.000 2.341 230 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.278 230 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.278 230 G C -0.110 174.769 174.900 -0.036 0.000 1.111 230 G CA -0.469 44.633 45.100 0.003 0.000 0.982 230 G HN 0.691 nan 8.290 nan 0.000 0.502 231 R N 0.131 120.580 120.500 -0.086 0.000 2.265 231 R HA 0.474 4.814 4.340 -0.000 0.000 0.314 231 R C 0.724 176.700 176.300 -0.539 0.000 1.053 231 R CA -1.032 54.927 56.100 -0.235 0.000 0.931 231 R CB 0.330 30.574 30.300 -0.093 0.000 1.024 231 R HN 0.412 nan 8.270 nan 0.000 0.457 232 L N 5.426 125.942 121.223 -1.179 0.000 2.742 232 L HA 0.067 4.407 4.340 -0.000 0.000 0.275 232 L C -0.852 175.669 176.870 -0.581 0.000 1.141 232 L CA 1.185 55.489 54.840 -0.893 0.000 0.987 232 L CB -0.008 41.428 42.059 -1.040 0.000 1.319 232 L HN 0.681 nan 8.230 nan 0.000 0.478 233 T N 3.471 117.783 114.554 -0.402 0.000 2.937 233 T HA 0.681 5.031 4.350 -0.000 0.000 0.283 233 T C -0.638 173.860 174.700 -0.338 0.000 1.012 233 T CA -0.435 61.441 62.100 -0.373 0.000 0.997 233 T CB 2.060 70.780 68.868 -0.247 0.000 1.136 233 T HN 0.487 nan 8.240 nan 0.000 0.551 234 V N 1.516 121.184 119.914 -0.411 0.000 2.610 234 V HA 0.626 4.746 4.120 -0.000 0.000 0.298 234 V C -1.854 174.100 176.094 -0.233 0.000 1.067 234 V CA -0.795 61.332 62.300 -0.288 0.000 0.894 234 V CB 0.307 31.859 31.823 -0.453 0.000 1.015 234 V HN 0.719 nan 8.190 nan 0.000 0.432 235 F N 3.015 122.878 119.950 -0.144 0.000 2.410 235 F HA 0.744 5.271 4.527 0.000 0.000 0.324 235 F C 1.027 176.784 175.800 -0.072 0.000 1.093 235 F CA -0.388 57.574 58.000 -0.064 0.000 1.028 235 F CB 1.757 40.750 39.000 -0.013 0.000 1.309 235 F HN 0.440 nan 8.300 nan 0.000 0.499 236 T N 0.059 114.749 114.554 0.225 0.000 2.855 236 T HA 0.181 4.531 4.350 -0.000 0.000 0.281 236 T C 0.842 175.629 174.700 0.145 0.000 1.007 236 T CA -0.406 61.785 62.100 0.150 0.000 1.009 236 T CB 1.493 70.469 68.868 0.179 0.000 0.983 236 T HN 0.677 nan 8.240 nan 0.000 0.455 237 E N 2.584 122.845 120.200 0.101 0.000 2.095 237 E HA -0.207 4.143 4.350 -0.000 0.000 0.212 237 E C 1.865 178.506 176.600 0.069 0.000 1.044 237 E CA 2.682 59.121 56.400 0.066 0.000 0.857 237 E CB -0.407 29.328 29.700 0.059 0.000 0.764 237 E HN 0.512 nan 8.360 nan 0.000 0.462 238 S N -0.306 115.446 115.700 0.087 0.000 2.406 238 S HA 0.039 4.509 4.470 -0.000 0.000 0.228 238 S C 1.904 176.572 174.600 0.113 0.000 1.020 238 S CA 0.655 58.906 58.200 0.084 0.000 0.965 238 S CB -0.320 62.927 63.200 0.079 0.000 0.798 238 S HN 0.551 nan 8.310 nan 0.000 0.488 239 A N 1.801 124.716 122.820 0.159 0.000 1.858 239 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 239 A C 2.075 179.826 177.584 0.277 0.000 1.190 239 A CA 1.216 53.388 52.037 0.225 0.000 0.617 239 A CB -0.946 18.216 19.000 0.269 0.000 0.827 239 A HN 0.448 nan 8.150 nan 0.000 0.443 240 L N -0.818 120.550 121.223 0.242 0.000 2.089 240 L HA -0.277 4.063 4.340 -0.000 0.000 0.213 240 L C 2.900 179.790 176.870 0.032 0.000 1.079 240 L CA 1.406 56.263 54.840 0.029 0.000 0.758 240 L CB -0.324 41.649 42.059 -0.144 0.000 0.891 240 L HN 0.476 nan 8.230 nan 0.000 0.433 241 A N -0.797 122.054 122.820 0.052 0.000 1.855 241 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 241 A C 2.105 179.731 177.584 0.070 0.000 1.191 241 A CA 1.563 53.626 52.037 0.043 0.000 0.613 241 A CB -0.526 18.496 19.000 0.037 0.000 0.829 241 A HN 0.471 nan 8.150 nan 0.000 0.442 242 E N -0.372 119.883 120.200 0.091 0.000 2.058 242 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 242 E C 1.997 178.658 176.600 0.102 0.000 0.997 242 E CA 1.357 57.810 56.400 0.090 0.000 0.801 242 E CB -0.302 29.455 29.700 0.095 0.000 0.746 242 E HN 0.329 nan 8.360 nan 0.000 0.450 243 V N 1.404 121.410 119.914 0.153 0.000 2.370 243 V HA -0.353 3.767 4.120 -0.000 0.000 0.252 243 V C 2.353 178.511 176.094 0.107 0.000 1.068 243 V CA 1.887 64.286 62.300 0.165 0.000 1.061 243 V CB -0.763 31.241 31.823 0.302 0.000 0.656 243 V HN 0.360 nan 8.190 nan 0.000 0.455 244 A N -0.661 122.228 122.820 0.115 0.000 1.958 244 A HA -0.283 4.037 4.320 -0.000 0.000 0.221 244 A C 1.927 179.541 177.584 0.049 0.000 1.178 244 A CA 2.123 54.213 52.037 0.089 0.000 0.642 244 A CB -0.408 18.636 19.000 0.073 0.000 0.816 244 A HN 0.693 nan 8.150 nan 0.000 0.453 245 E N -0.694 119.532 120.200 0.043 0.000 2.437 245 E HA 0.083 4.433 4.350 -0.000 0.000 0.195 245 E C 0.240 176.853 176.600 0.021 0.000 1.029 245 E CA -0.475 55.942 56.400 0.028 0.000 0.948 245 E CB 0.319 30.035 29.700 0.027 0.000 1.082 245 E HN 0.359 nan 8.360 nan 0.000 0.456 246 R N 0.000 120.512 120.500 0.019 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.107 56.100 0.011 0.000 0.921 246 R CB 0.000 30.307 30.300 0.012 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535