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 3pr2_1_B DATA FIRST_RESID 3 DATA SEQUENCE TLLNPYFGEF GGMYVPQILM PALNQLEEAF VSAQKDPEFQ AQFADLLKNY DATA SEQUENCE AGRPTALTKC QNITAGTRTT LYLKREDLLH GGAHKTNQVL GQALLAKRMG DATA SEQUENCE KSEIIAETGA GQHGVASALA SALLGLKCRI YMGAKDVERQ SPNVFRMRLM DATA SEQUENCE GAEVIPVHSG SATLKDACNE ALRDWSGSYE TAHYMLGTAA GPHPYPTIVR DATA SEQUENCE EFQRMIGEET KAQILDKEGR LPDAVIACVG GGSNAIGMFA DFINDTSVGL DATA SEQUENCE IGVEPGGHGI ETGEHGAPLK HGRVGIYFGM KAPMMQTADG QIEESYSISA DATA SEQUENCE GLDFPSVGPQ HAYLNSIGRA DYVSITDDEA LEAFKTLCRH EGIIPALESS DATA SEQUENCE HALAHALKMM REQPEKEQLL VVNLSGRGDK DIFTVHDILK A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.706 174.700 0.010 0.000 1.109 3 T CA 0.000 62.107 62.100 0.012 0.000 1.349 3 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 4 L N 0.252 121.501 121.223 0.043 0.000 2.179 4 L HA 0.342 4.682 4.340 -0.000 0.000 0.208 4 L C 0.604 177.493 176.870 0.031 0.000 1.096 4 L CA 0.745 55.605 54.840 0.033 0.000 0.779 4 L CB -0.233 41.852 42.059 0.043 0.000 0.922 4 L HN 0.475 nan 8.230 nan 0.000 0.443 5 L N -1.127 120.135 121.223 0.065 0.000 2.319 5 L HA 0.342 4.681 4.340 -0.000 0.000 0.267 5 L C -0.133 176.638 176.870 -0.164 0.000 1.011 5 L CA -0.916 53.938 54.840 0.024 0.000 0.818 5 L CB 1.144 43.305 42.059 0.170 0.000 1.316 5 L HN -0.105 nan 8.230 nan 0.000 0.432 6 N N 1.786 120.362 118.700 -0.206 0.000 2.431 6 N HA 0.117 4.857 4.740 -0.000 0.000 0.265 6 N C -1.977 173.195 175.510 -0.563 0.000 1.184 6 N CA -1.379 51.485 53.050 -0.310 0.000 0.943 6 N CB 1.239 39.575 38.487 -0.252 0.000 1.080 6 N HN 0.282 nan 8.380 nan 0.000 0.477 7 P HA 0.057 nan 4.420 nan 0.000 0.241 7 P C -0.738 176.245 177.300 -0.528 0.000 1.191 7 P CA 0.845 63.469 63.100 -0.793 0.000 0.771 7 P CB 0.064 31.404 31.700 -0.600 0.000 0.929 8 Y N -1.175 118.890 120.300 -0.392 0.000 2.509 8 Y HA 0.508 5.058 4.550 -0.000 0.000 0.341 8 Y C -0.007 175.569 175.900 -0.539 0.000 1.038 8 Y CA -0.941 57.006 58.100 -0.256 0.000 1.089 8 Y CB 1.288 39.660 38.460 -0.147 0.000 1.241 8 Y HN -0.309 nan 8.280 nan 0.000 0.468 9 F N 1.796 121.781 119.950 0.059 0.000 2.434 9 F HA 0.512 5.039 4.527 -0.000 0.000 0.367 9 F C 0.862 176.509 175.800 -0.255 0.000 1.093 9 F CA -0.420 57.431 58.000 -0.247 0.000 1.085 9 F CB 0.935 39.891 39.000 -0.074 0.000 1.322 9 F HN 0.784 nan 8.300 nan 0.000 0.452 10 G N 2.977 111.572 108.800 -0.341 0.000 2.622 10 G HA2 -0.380 3.579 3.960 -0.000 0.000 0.307 10 G HA3 -0.380 3.579 3.960 -0.000 0.000 0.307 10 G C 1.208 176.117 174.900 0.015 0.000 1.226 10 G CA 0.690 45.778 45.100 -0.020 0.000 0.997 10 G HN 0.727 nan 8.290 nan 0.000 0.551 11 E N 0.158 120.293 120.200 -0.108 0.000 2.435 11 E HA 0.252 4.602 4.350 -0.000 0.000 0.195 11 E C 0.287 176.863 176.600 -0.040 0.000 1.029 11 E CA 0.219 56.462 56.400 -0.262 0.000 0.865 11 E CB 0.031 29.423 29.700 -0.513 0.000 0.833 11 E HN 0.363 nan 8.360 nan 0.000 0.510 12 F N 0.852 121.045 119.950 0.404 0.000 2.422 12 F HA 0.594 5.120 4.527 -0.000 0.000 0.333 12 F C 1.198 177.203 175.800 0.342 0.000 1.095 12 F CA 0.365 58.585 58.000 0.366 0.000 1.038 12 F CB 1.943 41.108 39.000 0.275 0.000 1.156 12 F HN 0.136 nan 8.300 nan 0.000 0.483 13 G N 0.573 109.576 108.800 0.338 0.000 2.253 13 G HA2 0.456 4.416 3.960 -0.000 0.000 0.190 13 G HA3 0.456 4.416 3.960 -0.000 0.000 0.190 13 G C -0.127 174.589 174.900 -0.307 0.000 1.274 13 G CA 0.001 45.116 45.100 0.024 0.000 1.275 13 G HN 1.804 nan 8.290 nan 0.000 0.518 14 G N -1.184 107.116 108.800 -0.833 0.000 2.627 14 G HA2 0.317 4.277 3.960 -0.000 0.000 0.214 14 G HA3 0.317 4.277 3.960 -0.000 0.000 0.214 14 G C -0.096 174.679 174.900 -0.208 0.000 1.331 14 G CA 0.482 45.151 45.100 -0.719 0.000 0.891 14 G HN 1.597 nan 8.290 nan 0.000 0.539 15 M N 0.236 119.664 119.600 -0.287 0.000 2.693 15 M HA 0.334 4.814 4.480 -0.000 0.000 0.224 15 M C -1.068 175.132 176.300 -0.168 0.000 1.149 15 M CA -0.065 55.169 55.300 -0.110 0.000 0.622 15 M CB 1.235 33.798 32.600 -0.061 0.000 1.443 15 M HN 0.415 nan 8.290 nan 0.000 0.431 16 Y N 1.546 121.876 120.300 0.050 0.000 2.767 16 Y HA 0.372 4.922 4.550 -0.000 0.000 0.354 16 Y C 0.426 176.341 175.900 0.025 0.000 1.292 16 Y CA -0.749 57.377 58.100 0.044 0.000 1.749 16 Y CB -0.089 38.404 38.460 0.056 0.000 1.841 16 Y HN 0.312 nan 8.280 nan 0.000 0.454 17 V N -1.660 118.310 119.914 0.092 0.000 2.960 17 V HA 0.741 4.861 4.120 -0.000 0.000 0.315 17 V C -2.468 173.629 176.094 0.004 0.000 1.087 17 V CA -3.309 59.020 62.300 0.048 0.000 0.982 17 V CB 1.423 33.273 31.823 0.044 0.000 1.039 17 V HN 0.090 nan 8.190 nan 0.000 0.437 18 P HA 0.108 nan 4.420 nan 0.000 0.267 18 P C 0.431 177.680 177.300 -0.084 0.000 1.201 18 P CA 0.167 63.239 63.100 -0.046 0.000 0.775 18 P CB 0.484 32.147 31.700 -0.062 0.000 0.854 19 Q N 2.133 121.890 119.800 -0.072 0.000 2.135 19 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 19 Q C 1.672 177.589 176.000 -0.139 0.000 0.981 19 Q CA 1.527 57.279 55.803 -0.085 0.000 0.856 19 Q CB -0.948 27.755 28.738 -0.058 0.000 0.902 19 Q HN 0.508 nan 8.270 nan 0.000 0.425 20 I N -0.585 119.888 120.570 -0.163 0.000 2.315 20 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 20 I C 1.449 177.273 176.117 -0.489 0.000 1.125 20 I CA 1.323 62.471 61.300 -0.252 0.000 1.392 20 I CB 0.063 37.952 38.000 -0.184 0.000 1.065 20 I HN 0.286 nan 8.210 nan 0.000 0.424 21 L N -0.600 120.353 121.223 -0.450 0.000 2.567 21 L HA 0.010 4.349 4.340 -0.000 0.000 0.225 21 L C 2.131 178.775 176.870 -0.377 0.000 1.119 21 L CA -0.153 54.324 54.840 -0.605 0.000 0.871 21 L CB -0.278 41.462 42.059 -0.531 0.000 1.036 21 L HN 0.228 nan 8.230 nan 0.000 0.459 22 M N 0.053 119.511 119.600 -0.236 0.000 2.108 22 M HA -0.116 4.364 4.480 -0.000 0.000 0.261 22 M C -0.202 176.032 176.300 -0.110 0.000 1.066 22 M CA 1.977 57.200 55.300 -0.127 0.000 1.107 22 M CB -2.068 30.478 32.600 -0.090 0.000 1.356 22 M HN 0.029 nan 8.290 nan 0.000 0.406 23 P HA -0.097 nan 4.420 nan 0.000 0.215 23 P C 1.360 178.629 177.300 -0.052 0.000 1.153 23 P CA 2.047 65.095 63.100 -0.088 0.000 0.853 23 P CB -0.213 31.431 31.700 -0.092 0.000 0.788 24 A N -0.668 122.075 122.820 -0.128 0.000 1.902 24 A HA -0.171 4.148 4.320 -0.000 0.000 0.217 24 A C 2.236 179.918 177.584 0.163 0.000 1.181 24 A CA 1.467 53.523 52.037 0.033 0.000 0.623 24 A CB -1.641 17.265 19.000 -0.155 0.000 0.818 24 A HN 0.111 nan 8.150 nan 0.000 0.443 25 L N -0.843 120.444 121.223 0.106 0.000 2.056 25 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 25 L C 2.322 179.212 176.870 0.034 0.000 1.078 25 L CA 1.721 56.633 54.840 0.121 0.000 0.749 25 L CB -0.672 41.454 42.059 0.112 0.000 0.901 25 L HN 0.487 nan 8.230 nan 0.000 0.433 26 N N -0.675 118.039 118.700 0.024 0.000 2.188 26 N HA -0.239 4.501 4.740 -0.000 0.000 0.184 26 N C 1.873 177.395 175.510 0.020 0.000 1.018 26 N CA 0.843 53.903 53.050 0.017 0.000 0.858 26 N CB -0.036 38.456 38.487 0.009 0.000 0.989 26 N HN 0.330 nan 8.380 nan 0.000 0.426 27 Q N 0.616 120.440 119.800 0.039 0.000 2.050 27 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 27 Q C 2.076 178.100 176.000 0.039 0.000 0.980 27 Q CA 1.099 56.931 55.803 0.050 0.000 0.840 27 Q CB -0.067 28.723 28.738 0.085 0.000 0.898 27 Q HN 0.312 nan 8.270 nan 0.000 0.424 28 L N 1.345 122.596 121.223 0.047 0.000 2.017 28 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 28 L C 2.232 179.063 176.870 -0.064 0.000 1.073 28 L CA 2.167 57.001 54.840 -0.011 0.000 0.745 28 L CB -0.687 41.344 42.059 -0.046 0.000 0.894 28 L HN 0.318 nan 8.230 nan 0.000 0.432 29 E N -0.615 119.535 120.200 -0.084 0.000 2.058 29 E HA -0.317 4.033 4.350 -0.000 0.000 0.194 29 E C 2.114 178.731 176.600 0.028 0.000 0.997 29 E CA 1.630 57.993 56.400 -0.062 0.000 0.801 29 E CB -0.074 29.595 29.700 -0.052 0.000 0.746 29 E HN 0.690 nan 8.360 nan 0.000 0.450 30 E N -0.218 119.989 120.200 0.011 0.000 2.072 30 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 30 E C 1.895 178.483 176.600 -0.019 0.000 0.985 30 E CA 1.086 57.487 56.400 0.002 0.000 0.801 30 E CB -0.135 29.566 29.700 0.001 0.000 0.750 30 E HN 0.329 nan 8.360 nan 0.000 0.452 31 A N 0.417 123.227 122.820 -0.017 0.000 1.908 31 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 31 A C 2.033 179.564 177.584 -0.088 0.000 1.181 31 A CA 1.437 53.443 52.037 -0.051 0.000 0.627 31 A CB -0.890 18.088 19.000 -0.036 0.000 0.818 31 A HN 0.512 nan 8.150 nan 0.000 0.445 32 F N 0.699 120.529 119.950 -0.200 0.000 2.102 32 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 32 F C 2.241 177.918 175.800 -0.206 0.000 1.105 32 F CA 1.940 59.796 58.000 -0.239 0.000 1.239 32 F CB -0.469 38.374 39.000 -0.261 0.000 0.991 32 F HN 0.018 nan 8.300 nan 0.000 0.474 33 V N -0.312 119.480 119.914 -0.203 0.000 2.332 33 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 33 V C 2.715 178.648 176.094 -0.268 0.000 1.055 33 V CA 2.062 64.203 62.300 -0.265 0.000 1.038 33 V CB -1.077 30.702 31.823 -0.072 0.000 0.651 33 V HN 0.567 nan 8.190 nan 0.000 0.450 34 S N 0.130 115.707 115.700 -0.204 0.000 2.355 34 S HA -0.167 4.303 4.470 -0.000 0.000 0.222 34 S C 2.142 176.594 174.600 -0.247 0.000 1.031 34 S CA 1.649 59.744 58.200 -0.175 0.000 0.993 34 S CB -0.363 62.764 63.200 -0.121 0.000 0.859 34 S HN 0.594 nan 8.310 nan 0.000 0.453 35 A N 1.199 123.779 122.820 -0.400 0.000 1.933 35 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 35 A C 2.254 179.552 177.584 -0.476 0.000 1.175 35 A CA 1.492 53.138 52.037 -0.651 0.000 0.628 35 A CB -0.718 17.455 19.000 -1.379 0.000 0.814 35 A HN 0.606 nan 8.150 nan 0.000 0.444 36 Q N -0.316 119.195 119.800 -0.482 0.000 2.226 36 Q HA -0.092 4.248 4.340 -0.000 0.000 0.204 36 Q C 1.186 177.100 176.000 -0.145 0.000 0.975 36 Q CA 1.033 56.645 55.803 -0.318 0.000 0.866 36 Q CB -0.157 28.268 28.738 -0.522 0.000 0.915 36 Q HN 0.465 nan 8.270 nan 0.000 0.440 37 K N 0.820 121.132 120.400 -0.147 0.000 2.404 37 K HA 0.043 4.363 4.320 -0.000 0.000 0.194 37 K C -0.074 176.507 176.600 -0.032 0.000 1.023 37 K CA 0.042 56.285 56.287 -0.073 0.000 1.094 37 K CB 0.279 32.733 32.500 -0.076 0.000 0.841 37 K HN 0.056 nan 8.250 nan 0.000 0.523 38 D N 1.269 121.658 120.400 -0.019 0.000 2.359 38 D HA 0.142 4.782 4.640 -0.000 0.000 0.230 38 D C -1.970 174.389 176.300 0.099 0.000 1.118 38 D CA -2.375 51.647 54.000 0.037 0.000 0.844 38 D CB 1.811 42.636 40.800 0.043 0.000 1.059 38 D HN -0.163 nan 8.370 nan 0.000 0.493 39 P HA -0.091 nan 4.420 nan 0.000 0.218 39 P C 1.039 178.388 177.300 0.081 0.000 1.149 39 P CA 0.757 63.899 63.100 0.070 0.000 0.817 39 P CB 0.458 32.182 31.700 0.040 0.000 0.785 40 E N -1.302 118.949 120.200 0.084 0.000 2.072 40 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 40 E C 1.759 178.417 176.600 0.096 0.000 0.982 40 E CA 0.624 57.066 56.400 0.071 0.000 0.803 40 E CB -0.584 29.151 29.700 0.058 0.000 0.755 40 E HN 0.087 nan 8.360 nan 0.000 0.453 41 F N 1.447 121.401 119.950 0.008 0.000 2.095 41 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 41 F C 2.289 178.125 175.800 0.059 0.000 1.104 41 F CA 1.596 59.603 58.000 0.012 0.000 1.232 41 F CB -0.067 38.929 39.000 -0.006 0.000 0.987 41 F HN 0.041 nan 8.300 nan 0.000 0.475 42 Q N 0.445 120.415 119.800 0.282 0.000 2.170 42 Q HA -0.155 4.185 4.340 -0.000 0.000 0.203 42 Q C 2.449 178.490 176.000 0.069 0.000 0.976 42 Q CA 1.467 57.402 55.803 0.220 0.000 0.858 42 Q CB -1.060 27.797 28.738 0.198 0.000 0.907 42 Q HN 0.574 nan 8.270 nan 0.000 0.433 43 A N 0.588 123.427 122.820 0.031 0.000 1.897 43 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 43 A C 2.107 179.663 177.584 -0.046 0.000 1.181 43 A CA 1.434 53.465 52.037 -0.009 0.000 0.620 43 A CB -0.482 18.517 19.000 -0.001 0.000 0.821 43 A HN 0.381 nan 8.150 nan 0.000 0.443 44 Q N -1.708 118.044 119.800 -0.080 0.000 2.050 44 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 44 Q C 1.882 177.813 176.000 -0.115 0.000 0.980 44 Q CA 1.745 57.475 55.803 -0.123 0.000 0.840 44 Q CB -0.278 28.350 28.738 -0.184 0.000 0.898 44 Q HN 0.586 nan 8.270 nan 0.000 0.424 45 F N 0.801 120.505 119.950 -0.410 0.000 2.069 45 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 45 F C 2.086 177.767 175.800 -0.197 0.000 1.113 45 F CA 1.419 59.186 58.000 -0.389 0.000 1.214 45 F CB -1.023 37.666 39.000 -0.518 0.000 0.978 45 F HN 0.155 nan 8.300 nan 0.000 0.474 46 A N -0.289 122.421 122.820 -0.184 0.000 1.940 46 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 46 A C 1.971 179.471 177.584 -0.140 0.000 1.176 46 A CA 2.120 54.026 52.037 -0.218 0.000 0.631 46 A CB -1.272 17.654 19.000 -0.124 0.000 0.814 46 A HN 0.500 nan 8.150 nan 0.000 0.446 47 D N -0.372 119.975 120.400 -0.087 0.000 2.117 47 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 47 D C 1.825 178.107 176.300 -0.030 0.000 0.982 47 D CA 1.242 55.209 54.000 -0.054 0.000 0.828 47 D CB -0.196 40.576 40.800 -0.046 0.000 0.967 47 D HN 0.424 nan 8.370 nan 0.000 0.464 48 L N -0.139 121.068 121.223 -0.026 0.000 2.046 48 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 48 L C 2.611 179.527 176.870 0.077 0.000 1.077 48 L CA 0.664 55.528 54.840 0.039 0.000 0.747 48 L CB -0.432 41.644 42.059 0.028 0.000 0.896 48 L HN 0.184 nan 8.230 nan 0.000 0.432 49 L N -0.124 121.071 121.223 -0.046 0.000 2.017 49 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 49 L C 2.720 179.564 176.870 -0.043 0.000 1.073 49 L CA 1.579 56.370 54.840 -0.082 0.000 0.745 49 L CB -0.533 41.361 42.059 -0.276 0.000 0.894 49 L HN 0.264 nan 8.230 nan 0.000 0.432 50 K N -0.012 120.354 120.400 -0.057 0.000 1.991 50 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 50 K C 1.797 178.388 176.600 -0.014 0.000 1.045 50 K CA 1.563 57.827 56.287 -0.039 0.000 0.937 50 K CB 0.054 32.526 32.500 -0.046 0.000 0.720 50 K HN 0.240 nan 8.250 nan 0.000 0.438 51 N N -0.884 117.821 118.700 0.009 0.000 2.392 51 N HA -0.065 4.675 4.740 -0.000 0.000 0.177 51 N C 1.104 176.648 175.510 0.057 0.000 1.066 51 N CA 0.616 53.677 53.050 0.019 0.000 0.895 51 N CB 0.282 38.779 38.487 0.017 0.000 0.988 51 N HN 0.292 nan 8.380 nan 0.000 0.457 52 Y N 0.548 120.810 120.300 -0.063 0.000 2.506 52 Y HA 0.409 4.959 4.550 -0.000 0.000 0.287 52 Y C 2.019 177.873 175.900 -0.076 0.000 1.147 52 Y CA 0.622 58.673 58.100 -0.083 0.000 1.241 52 Y CB -0.148 38.281 38.460 -0.052 0.000 1.279 52 Y HN -0.059 nan 8.280 nan 0.000 0.527 53 A N -0.405 122.408 122.820 -0.013 0.000 2.147 53 A HA 0.391 4.711 4.320 -0.000 0.000 0.211 53 A C 1.659 179.224 177.584 -0.033 0.000 1.160 53 A CA 0.848 52.869 52.037 -0.026 0.000 0.781 53 A CB -0.949 18.108 19.000 0.096 0.000 0.842 53 A HN 1.002 nan 8.150 nan 0.000 0.475 54 G N -0.366 108.410 108.800 -0.040 0.000 2.140 54 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.211 54 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.211 54 G C 0.077 174.965 174.900 -0.020 0.000 1.013 54 G CA -0.001 45.078 45.100 -0.036 0.000 0.705 54 G HN 0.559 nan 8.290 nan 0.000 0.508 55 R N 0.551 121.038 120.500 -0.022 0.000 2.582 55 R HA 0.415 4.755 4.340 -0.000 0.000 0.271 55 R C -2.002 174.282 176.300 -0.027 0.000 1.078 55 R CA -1.141 54.944 56.100 -0.025 0.000 1.127 55 R CB 0.575 30.849 30.300 -0.045 0.000 1.038 55 R HN 0.222 nan 8.270 nan 0.000 0.500 56 P HA 0.032 nan 4.420 nan 0.000 0.278 56 P C -0.349 176.952 177.300 0.001 0.000 1.238 56 P CA -0.295 62.798 63.100 -0.011 0.000 0.794 56 P CB 0.835 32.530 31.700 -0.009 0.000 0.955 57 T N -0.947 113.615 114.554 0.012 0.000 2.899 57 T HA 0.588 4.938 4.350 -0.000 0.000 0.284 57 T C 0.492 175.209 174.700 0.027 0.000 1.004 57 T CA -0.765 61.348 62.100 0.020 0.000 1.043 57 T CB 0.622 69.508 68.868 0.031 0.000 1.013 57 T HN 0.521 nan 8.240 nan 0.000 0.518 58 A N 1.138 123.976 122.820 0.031 0.000 2.386 58 A HA 0.577 4.897 4.320 -0.000 0.000 0.246 58 A C -0.242 177.378 177.584 0.060 0.000 1.089 58 A CA -0.680 51.382 52.037 0.041 0.000 0.790 58 A CB -0.115 18.908 19.000 0.038 0.000 1.042 58 A HN 0.938 nan 8.150 nan 0.000 0.497 59 L N 0.998 122.269 121.223 0.081 0.000 2.377 59 L HA 0.476 4.816 4.340 -0.000 0.000 0.270 59 L C -0.361 176.638 176.870 0.216 0.000 0.991 59 L CA 0.269 55.186 54.840 0.129 0.000 0.851 59 L CB 1.697 43.803 42.059 0.077 0.000 1.218 59 L HN 0.627 nan 8.230 nan 0.000 0.420 60 T N 4.282 118.948 114.554 0.187 0.000 2.767 60 T HA 0.282 4.632 4.350 -0.000 0.000 0.284 60 T C -0.286 174.439 174.700 0.042 0.000 0.973 60 T CA -0.453 61.715 62.100 0.114 0.000 0.996 60 T CB 1.017 69.912 68.868 0.044 0.000 0.927 60 T HN 0.409 nan 8.240 nan 0.000 0.456 61 K N 2.373 122.696 120.400 -0.128 0.000 2.297 61 K HA 0.279 4.598 4.320 -0.000 0.000 0.286 61 K C -0.855 175.585 176.600 -0.265 0.000 1.053 61 K CA -0.529 55.445 56.287 -0.522 0.000 0.940 61 K CB 0.317 32.417 32.500 -0.668 0.000 1.019 61 K HN 0.626 nan 8.250 nan 0.000 0.475 62 C N 5.314 124.467 119.300 -0.245 0.000 2.168 62 C HA 0.200 4.660 4.460 -0.000 0.000 0.333 62 C C 1.344 176.254 174.990 -0.134 0.000 1.106 62 C CA -0.773 58.162 59.018 -0.137 0.000 1.574 62 C CB 0.171 27.856 27.740 -0.092 0.000 2.055 62 C HN 0.852 nan 8.230 nan 0.000 0.473 63 Q N 1.587 121.320 119.800 -0.111 0.000 2.163 63 Q HA -0.041 4.299 4.340 -0.000 0.000 0.198 63 Q C 1.776 177.734 176.000 -0.069 0.000 0.954 63 Q CA 1.210 56.957 55.803 -0.094 0.000 0.851 63 Q CB 0.045 28.735 28.738 -0.080 0.000 0.928 63 Q HN 0.708 nan 8.270 nan 0.000 0.459 64 N N 1.359 120.028 118.700 -0.051 0.000 2.084 64 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 64 N C 1.980 177.441 175.510 -0.081 0.000 1.030 64 N CA 1.412 54.435 53.050 -0.044 0.000 0.849 64 N CB -0.316 38.175 38.487 0.007 0.000 1.012 64 N HN 0.447 nan 8.380 nan 0.000 0.423 65 I N -0.756 119.771 120.570 -0.072 0.000 2.928 65 I HA -0.013 4.157 4.170 -0.000 0.000 0.266 65 I C 1.567 177.628 176.117 -0.094 0.000 1.234 65 I CA 1.220 62.463 61.300 -0.096 0.000 1.483 65 I CB -0.523 37.444 38.000 -0.055 0.000 1.097 65 I HN -0.006 nan 8.210 nan 0.000 0.455 66 T N -1.089 113.415 114.554 -0.083 0.000 3.069 66 T HA 0.480 4.830 4.350 -0.000 0.000 0.252 66 T C 1.049 175.707 174.700 -0.070 0.000 1.053 66 T CA 0.152 62.207 62.100 -0.075 0.000 0.964 66 T CB -0.293 68.532 68.868 -0.072 0.000 1.005 66 T HN 0.379 nan 8.240 nan 0.000 0.532 67 A N 0.921 123.697 122.820 -0.074 0.000 2.598 67 A HA 0.443 4.763 4.320 -0.000 0.000 0.239 67 A C 1.750 179.299 177.584 -0.059 0.000 1.032 67 A CA 0.538 52.536 52.037 -0.064 0.000 0.760 67 A CB -1.229 17.731 19.000 -0.067 0.000 0.946 67 A HN 1.646 nan 8.150 nan 0.000 0.512 68 G N 1.436 110.208 108.800 -0.046 0.000 2.143 68 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.249 68 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.249 68 G C 0.500 175.377 174.900 -0.038 0.000 0.981 68 G CA 1.234 46.310 45.100 -0.040 0.000 0.665 68 G HN 2.548 nan 8.290 nan 0.000 0.528 69 T N -3.805 110.725 114.554 -0.040 0.000 2.864 69 T HA 0.718 5.068 4.350 -0.000 0.000 0.289 69 T C 0.614 175.294 174.700 -0.033 0.000 1.082 69 T CA -0.669 61.409 62.100 -0.037 0.000 1.009 69 T CB 1.651 70.493 68.868 -0.043 0.000 1.234 69 T HN 0.108 nan 8.240 nan 0.000 0.526 70 R N 0.157 120.640 120.500 -0.029 0.000 2.515 70 R HA 0.238 4.578 4.340 -0.000 0.000 0.294 70 R C -0.138 176.149 176.300 -0.023 0.000 1.021 70 R CA -0.230 55.856 56.100 -0.023 0.000 1.081 70 R CB 0.150 30.439 30.300 -0.018 0.000 1.263 70 R HN 0.558 nan 8.270 nan 0.000 0.557 71 T N 1.228 115.764 114.554 -0.030 0.000 2.771 71 T HA 0.174 4.524 4.350 -0.000 0.000 0.291 71 T C 0.097 174.778 174.700 -0.032 0.000 0.954 71 T CA 0.197 62.280 62.100 -0.029 0.000 1.045 71 T CB 1.740 70.586 68.868 -0.037 0.000 0.917 71 T HN -0.064 nan 8.240 nan 0.000 0.484 72 T N 4.437 118.982 114.554 -0.016 0.000 2.758 72 T HA 0.505 4.855 4.350 -0.000 0.000 0.285 72 T C -0.620 174.071 174.700 -0.014 0.000 0.981 72 T CA -0.546 61.536 62.100 -0.029 0.000 0.965 72 T CB 0.630 69.509 68.868 0.018 0.000 0.927 72 T HN 0.299 nan 8.240 nan 0.000 0.448 73 L N 4.761 125.929 121.223 -0.093 0.000 2.333 73 L HA 0.619 4.959 4.340 -0.000 0.000 0.280 73 L C -1.609 175.168 176.870 -0.154 0.000 1.004 73 L CA -0.614 54.194 54.840 -0.053 0.000 0.820 73 L CB 0.736 42.766 42.059 -0.048 0.000 1.247 73 L HN 0.577 nan 8.230 nan 0.000 0.416 74 Y N 4.592 124.889 120.300 -0.006 0.000 2.487 74 Y HA 0.663 5.213 4.550 -0.000 0.000 0.337 74 Y C -0.533 175.371 175.900 0.006 0.000 1.076 74 Y CA -0.681 57.421 58.100 0.002 0.000 1.115 74 Y CB 1.887 40.351 38.460 0.008 0.000 1.235 74 Y HN 0.376 nan 8.280 nan 0.000 0.468 75 L N 3.027 124.352 121.223 0.169 0.000 2.349 75 L HA 0.439 4.778 4.340 -0.000 0.000 0.278 75 L C -0.647 176.290 176.870 0.112 0.000 0.996 75 L CA -1.213 53.691 54.840 0.106 0.000 0.825 75 L CB 1.577 43.669 42.059 0.055 0.000 1.243 75 L HN 0.388 nan 8.230 nan 0.000 0.412 76 K N 3.659 124.116 120.400 0.096 0.000 2.349 76 K HA 0.139 4.459 4.320 -0.000 0.000 0.289 76 K C -0.011 176.627 176.600 0.063 0.000 1.064 76 K CA -0.029 56.307 56.287 0.081 0.000 0.947 76 K CB 0.408 32.957 32.500 0.081 0.000 1.007 76 K HN 0.289 nan 8.250 nan 0.000 0.478 77 R N 4.531 125.065 120.500 0.058 0.000 4.138 77 R HA 0.048 4.388 4.340 -0.000 0.000 0.206 77 R C -0.158 176.169 176.300 0.046 0.000 1.667 77 R CA -0.106 56.022 56.100 0.045 0.000 1.481 77 R CB 0.134 30.456 30.300 0.038 0.000 1.388 77 R HN 0.660 nan 8.270 nan 0.000 0.776 78 E N 0.936 121.170 120.200 0.056 0.000 2.418 78 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 78 E C 1.095 177.733 176.600 0.063 0.000 1.026 78 E CA 0.614 57.058 56.400 0.073 0.000 0.862 78 E CB 0.200 29.966 29.700 0.110 0.000 0.799 78 E HN 0.525 nan 8.360 nan 0.000 0.518 79 D N 0.548 120.976 120.400 0.048 0.000 2.263 79 D HA -0.174 4.466 4.640 -0.000 0.000 0.208 79 D C 1.662 177.973 176.300 0.019 0.000 0.971 79 D CA 0.554 54.572 54.000 0.031 0.000 0.867 79 D CB -0.246 40.566 40.800 0.020 0.000 0.929 79 D HN 0.261 nan 8.370 nan 0.000 0.492 80 L N -0.273 120.963 121.223 0.021 0.000 2.592 80 L HA 0.154 4.494 4.340 -0.000 0.000 0.227 80 L C 0.826 177.706 176.870 0.016 0.000 1.127 80 L CA -0.503 54.346 54.840 0.014 0.000 0.884 80 L CB -0.024 42.043 42.059 0.013 0.000 1.065 80 L HN 0.007 nan 8.230 nan 0.000 0.457 81 L N 0.193 121.430 121.223 0.023 0.000 2.426 81 L HA 0.064 4.404 4.340 -0.000 0.000 0.271 81 L C 0.580 177.464 176.870 0.023 0.000 1.169 81 L CA 0.017 54.873 54.840 0.026 0.000 0.836 81 L CB 0.197 42.276 42.059 0.033 0.000 1.112 81 L HN 0.059 nan 8.230 nan 0.000 0.465 82 H N 3.482 122.498 119.070 -0.091 0.000 3.167 82 H HA 0.328 4.884 4.556 -0.000 0.000 0.306 82 H C 1.083 176.355 175.328 -0.093 0.000 0.965 82 H CA 0.910 56.874 56.048 -0.140 0.000 1.408 82 H CB 0.271 29.859 29.762 -0.289 0.000 1.406 82 H HN 0.760 nan 8.280 nan 0.000 0.576 83 G N 2.502 111.024 108.800 -0.465 0.000 2.279 83 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.223 83 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.223 83 G C 1.194 175.996 174.900 -0.164 0.000 1.015 83 G CA 0.596 45.467 45.100 -0.381 0.000 0.621 83 G HN 1.858 nan 8.290 nan 0.000 0.506 84 G N -0.927 107.815 108.800 -0.097 0.000 2.163 84 G HA2 0.433 4.393 3.960 -0.000 0.000 0.213 84 G HA3 0.433 4.393 3.960 -0.000 0.000 0.213 84 G C 0.519 175.411 174.900 -0.014 0.000 0.991 84 G CA 1.030 46.105 45.100 -0.041 0.000 0.653 84 G HN 2.551 nan 8.290 nan 0.000 0.518 85 A N -0.858 121.948 122.820 -0.022 0.000 2.610 85 A HA 0.713 5.033 4.320 -0.000 0.000 0.291 85 A C 0.816 178.402 177.584 0.004 0.000 1.086 85 A CA 0.562 52.612 52.037 0.020 0.000 0.677 85 A CB 0.039 19.035 19.000 -0.006 0.000 1.278 85 A HN 1.210 nan 8.150 nan 0.000 0.414 86 H N 0.630 119.708 119.070 0.014 0.000 2.518 86 H HA -0.066 4.490 4.556 -0.000 0.000 0.289 86 H C 0.721 176.077 175.328 0.047 0.000 1.051 86 H CA 1.549 57.614 56.048 0.030 0.000 1.280 86 H CB -0.045 29.732 29.762 0.025 0.000 1.380 86 H HN 0.534 nan 8.280 nan 0.000 0.566 87 K N 0.778 120.761 120.400 -0.694 0.000 2.160 87 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 87 K C 2.045 178.583 176.600 -0.102 0.000 1.047 87 K CA 1.355 57.389 56.287 -0.422 0.000 0.930 87 K CB -0.610 31.728 32.500 -0.269 0.000 0.720 87 K HN 0.406 nan 8.250 nan 0.000 0.450 88 T N 1.955 116.467 114.554 -0.072 0.000 2.759 88 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 88 T C 1.571 176.326 174.700 0.092 0.000 1.042 88 T CA 1.158 63.262 62.100 0.007 0.000 1.140 88 T CB -0.173 68.689 68.868 -0.009 0.000 0.864 88 T HN 0.225 nan 8.240 nan 0.000 0.455 89 N N 1.918 120.684 118.700 0.110 0.000 2.011 89 N HA -0.180 4.560 4.740 -0.000 0.000 0.199 89 N C 2.066 177.752 175.510 0.294 0.000 1.047 89 N CA 2.010 55.173 53.050 0.189 0.000 0.863 89 N CB -0.598 38.002 38.487 0.189 0.000 1.056 89 N HN 0.662 nan 8.380 nan 0.000 0.427 90 Q N 0.390 120.352 119.800 0.269 0.000 2.311 90 Q HA 0.113 4.453 4.340 -0.000 0.000 0.203 90 Q C 1.726 177.861 176.000 0.225 0.000 0.954 90 Q CA 0.777 56.782 55.803 0.336 0.000 0.885 90 Q CB -0.364 28.574 28.738 0.333 0.000 0.963 90 Q HN 0.046 nan 8.270 nan 0.000 0.471 91 V N 0.855 120.864 119.914 0.158 0.000 2.427 91 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 91 V C 2.176 178.302 176.094 0.053 0.000 1.051 91 V CA 1.512 63.874 62.300 0.103 0.000 1.048 91 V CB -0.419 31.425 31.823 0.035 0.000 0.666 91 V HN 0.425 nan 8.190 nan 0.000 0.456 92 L N 0.031 121.297 121.223 0.072 0.000 2.046 92 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 92 L C 2.608 179.346 176.870 -0.221 0.000 1.077 92 L CA 1.727 56.585 54.840 0.031 0.000 0.747 92 L CB -1.094 41.082 42.059 0.196 0.000 0.896 92 L HN 0.458 nan 8.230 nan 0.000 0.432 93 G N -1.134 107.346 108.800 -0.533 0.000 2.404 93 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.215 93 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.215 93 G C 1.518 176.172 174.900 -0.411 0.000 1.174 93 G CA 0.223 44.480 45.100 -1.405 0.000 0.780 93 G HN 0.339 nan 8.290 nan 0.000 0.537 94 Q N 0.023 119.830 119.800 0.012 0.000 2.119 94 Q HA 0.022 4.362 4.340 -0.000 0.000 0.201 94 Q C 3.016 179.040 176.000 0.039 0.000 0.972 94 Q CA 0.991 56.906 55.803 0.188 0.000 0.847 94 Q CB -0.195 28.729 28.738 0.311 0.000 0.903 94 Q HN 0.480 nan 8.270 nan 0.000 0.433 95 A N 0.879 123.703 122.820 0.007 0.000 1.902 95 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 95 A C 2.032 179.589 177.584 -0.046 0.000 1.181 95 A CA 1.013 53.043 52.037 -0.013 0.000 0.623 95 A CB -0.599 18.386 19.000 -0.024 0.000 0.818 95 A HN 0.286 nan 8.150 nan 0.000 0.443 96 L N -0.702 120.472 121.223 -0.081 0.000 2.093 96 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 96 L C 2.495 179.455 176.870 0.151 0.000 1.085 96 L CA 0.789 55.606 54.840 -0.038 0.000 0.755 96 L CB -0.438 41.450 42.059 -0.285 0.000 0.904 96 L HN 0.381 nan 8.230 nan 0.000 0.435 97 L N -0.586 120.729 121.223 0.153 0.000 2.093 97 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 97 L C 2.894 179.699 176.870 -0.109 0.000 1.085 97 L CA 1.033 55.902 54.840 0.048 0.000 0.755 97 L CB -0.703 41.367 42.059 0.018 0.000 0.904 97 L HN 0.238 nan 8.230 nan 0.000 0.435 98 A N 0.029 122.721 122.820 -0.213 0.000 1.883 98 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 98 A C 2.320 179.881 177.584 -0.039 0.000 1.186 98 A CA 1.546 53.468 52.037 -0.192 0.000 0.624 98 A CB -0.302 18.636 19.000 -0.104 0.000 0.822 98 A HN 0.198 nan 8.150 nan 0.000 0.444 99 K N -0.446 119.946 120.400 -0.013 0.000 2.026 99 K HA -0.136 4.183 4.320 -0.000 0.000 0.208 99 K C 2.115 178.728 176.600 0.021 0.000 1.048 99 K CA 1.558 57.851 56.287 0.009 0.000 0.929 99 K CB -0.525 31.977 32.500 0.002 0.000 0.713 99 K HN 0.583 nan 8.250 nan 0.000 0.439 100 R N 0.583 121.104 120.500 0.035 0.000 2.127 100 R HA -0.003 4.337 4.340 -0.000 0.000 0.238 100 R C 1.901 178.211 176.300 0.017 0.000 1.134 100 R CA 1.231 57.354 56.100 0.039 0.000 0.975 100 R CB -0.033 30.301 30.300 0.057 0.000 0.865 100 R HN 0.141 nan 8.270 nan 0.000 0.447 101 M N -0.717 118.888 119.600 0.008 0.000 2.561 101 M HA 0.150 4.630 4.480 -0.000 0.000 0.238 101 M C 0.800 177.125 176.300 0.042 0.000 1.131 101 M CA 0.690 56.005 55.300 0.024 0.000 1.046 101 M CB 0.996 33.613 32.600 0.028 0.000 1.532 101 M HN 0.444 nan 8.290 nan 0.000 0.497 102 G N 1.546 110.367 108.800 0.035 0.000 2.160 102 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.251 102 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.251 102 G C -0.080 174.851 174.900 0.052 0.000 1.008 102 G CA 0.026 45.149 45.100 0.038 0.000 0.724 102 G HN 0.356 nan 8.290 nan 0.000 0.514 103 K N 0.309 120.748 120.400 0.065 0.000 2.185 103 K HA 0.540 4.859 4.320 -0.000 0.000 0.271 103 K C 1.377 178.020 176.600 0.073 0.000 1.013 103 K CA 0.253 56.596 56.287 0.094 0.000 0.943 103 K CB 1.501 34.091 32.500 0.149 0.000 0.998 103 K HN 0.486 nan 8.250 nan 0.000 0.468 104 S N -0.072 115.672 115.700 0.075 0.000 2.549 104 S HA 0.120 4.589 4.470 -0.000 0.000 0.225 104 S C 0.149 174.786 174.600 0.061 0.000 1.039 104 S CA -0.338 57.895 58.200 0.054 0.000 0.942 104 S CB 0.394 63.619 63.200 0.041 0.000 0.881 104 S HN 0.596 nan 8.310 nan 0.000 0.503 105 E N 0.607 120.861 120.200 0.089 0.000 2.320 105 E HA 0.601 4.951 4.350 -0.000 0.000 0.264 105 E C -1.361 175.313 176.600 0.123 0.000 0.923 105 E CA -0.972 55.483 56.400 0.091 0.000 0.796 105 E CB 1.603 31.360 29.700 0.094 0.000 1.262 105 E HN 0.117 nan 8.360 nan 0.000 0.428 106 I N 2.341 122.969 120.570 0.097 0.000 2.499 106 I HA 0.378 4.548 4.170 -0.000 0.000 0.288 106 I C -0.584 175.582 176.117 0.081 0.000 1.048 106 I CA -0.504 60.852 61.300 0.094 0.000 1.062 106 I CB 1.479 39.514 38.000 0.060 0.000 1.238 106 I HN 0.484 nan 8.210 nan 0.000 0.426 107 I N 5.058 125.688 120.570 0.100 0.000 2.377 107 I HA 0.697 4.867 4.170 -0.000 0.000 0.293 107 I C 0.211 176.428 176.117 0.166 0.000 0.987 107 I CA -0.249 61.150 61.300 0.165 0.000 1.185 107 I CB 1.903 40.044 38.000 0.236 0.000 1.341 107 I HN 0.690 nan 8.210 nan 0.000 0.455 108 A N 5.909 128.831 122.820 0.170 0.000 2.527 108 A HA 0.811 5.131 4.320 -0.000 0.000 0.293 108 A C -1.136 176.593 177.584 0.242 0.000 1.117 108 A CA -0.581 51.551 52.037 0.158 0.000 0.723 108 A CB 1.851 20.864 19.000 0.021 0.000 1.313 108 A HN 0.641 nan 8.150 nan 0.000 0.411 109 E N 0.321 120.652 120.200 0.219 0.000 2.277 109 E HA 0.751 5.101 4.350 -0.000 0.000 0.266 109 E C -1.303 175.383 176.600 0.143 0.000 0.901 109 E CA -0.601 55.910 56.400 0.184 0.000 0.782 109 E CB 2.052 31.836 29.700 0.141 0.000 1.228 109 E HN 0.517 nan 8.360 nan 0.000 0.424 110 T N 0.245 114.850 114.554 0.085 0.000 2.923 110 T HA 0.606 4.956 4.350 -0.000 0.000 0.311 110 T C -0.092 174.614 174.700 0.010 0.000 1.183 110 T CA 0.113 62.242 62.100 0.049 0.000 1.020 110 T CB 1.417 70.309 68.868 0.041 0.000 1.165 110 T HN 0.557 nan 8.240 nan 0.000 0.482 111 G N 1.004 109.793 108.800 -0.017 0.000 2.834 111 G HA2 0.426 4.385 3.960 -0.000 0.000 0.204 111 G HA3 0.426 4.385 3.960 -0.000 0.000 0.204 111 G C 1.512 176.405 174.900 -0.011 0.000 1.176 111 G CA 0.644 45.733 45.100 -0.018 0.000 0.818 111 G HN 0.892 nan 8.290 nan 0.000 0.638 112 A N -0.109 122.701 122.820 -0.018 0.000 2.168 112 A HA 0.412 4.732 4.320 -0.000 0.000 0.215 112 A C 2.130 179.713 177.584 -0.003 0.000 1.152 112 A CA 1.629 53.662 52.037 -0.007 0.000 0.716 112 A CB -0.624 18.373 19.000 -0.006 0.000 0.794 112 A HN 1.800 nan 8.150 nan 0.000 0.465 113 G N -1.858 106.938 108.800 -0.007 0.000 2.176 113 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.253 113 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.253 113 G C 0.994 175.876 174.900 -0.031 0.000 0.979 113 G CA 0.666 45.756 45.100 -0.017 0.000 0.641 113 G HN 0.382 nan 8.290 nan 0.000 0.530 114 Q N -0.480 119.306 119.800 -0.024 0.000 2.137 114 Q HA 0.011 4.351 4.340 -0.000 0.000 0.198 114 Q C 1.967 177.933 176.000 -0.057 0.000 0.960 114 Q CA 1.939 57.715 55.803 -0.046 0.000 0.847 114 Q CB -0.275 28.439 28.738 -0.040 0.000 0.915 114 Q HN 0.838 nan 8.270 nan 0.000 0.448 115 H N -0.105 118.890 119.070 -0.125 0.000 2.395 115 H HA -0.002 4.554 4.556 -0.000 0.000 0.299 115 H C 1.874 177.139 175.328 -0.105 0.000 1.070 115 H CA 1.756 57.723 56.048 -0.136 0.000 1.356 115 H CB -0.233 29.437 29.762 -0.152 0.000 1.401 115 H HN 0.259 nan 8.280 nan 0.000 0.524 116 G N -0.069 108.639 108.800 -0.154 0.000 2.418 116 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 116 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 116 G C 1.822 176.614 174.900 -0.180 0.000 1.158 116 G CA 1.027 46.019 45.100 -0.181 0.000 0.771 116 G HN 0.372 nan 8.290 nan 0.000 0.545 117 V N 1.543 121.373 119.914 -0.140 0.000 2.295 117 V HA -0.138 3.982 4.120 -0.000 0.000 0.246 117 V C 3.347 179.352 176.094 -0.149 0.000 1.049 117 V CA 2.081 64.306 62.300 -0.124 0.000 1.024 117 V CB -0.851 30.909 31.823 -0.105 0.000 0.648 117 V HN 0.478 nan 8.190 nan 0.000 0.447 118 A N -0.355 122.357 122.820 -0.179 0.000 1.883 118 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 118 A C 2.482 179.959 177.584 -0.178 0.000 1.186 118 A CA 2.467 54.402 52.037 -0.170 0.000 0.624 118 A CB -0.824 18.080 19.000 -0.159 0.000 0.822 118 A HN 0.526 nan 8.150 nan 0.000 0.444 119 S N -0.137 115.379 115.700 -0.307 0.000 2.368 119 S HA -0.060 4.410 4.470 -0.000 0.000 0.225 119 S C 2.287 176.809 174.600 -0.131 0.000 1.030 119 S CA 1.280 59.327 58.200 -0.256 0.000 0.999 119 S CB -0.496 62.485 63.200 -0.365 0.000 0.844 119 S HN 0.817 nan 8.310 nan 0.000 0.459 120 A N 1.957 124.704 122.820 -0.121 0.000 1.873 120 A HA -0.017 4.303 4.320 -0.000 0.000 0.215 120 A C 2.215 179.782 177.584 -0.028 0.000 1.186 120 A CA 1.598 53.592 52.037 -0.071 0.000 0.616 120 A CB -0.788 18.167 19.000 -0.075 0.000 0.823 120 A HN 0.520 nan 8.150 nan 0.000 0.442 121 L N -1.550 119.664 121.223 -0.015 0.000 2.046 121 L HA 0.097 4.437 4.340 -0.000 0.000 0.208 121 L C 2.417 179.344 176.870 0.096 0.000 1.077 121 L CA 2.221 57.104 54.840 0.071 0.000 0.747 121 L CB -1.318 40.792 42.059 0.085 0.000 0.896 121 L HN 0.184 nan 8.230 nan 0.000 0.432 122 A N -0.171 122.678 122.820 0.048 0.000 1.930 122 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 122 A C 2.424 179.995 177.584 -0.021 0.000 1.175 122 A CA 1.876 53.922 52.037 0.016 0.000 0.627 122 A CB -0.951 18.052 19.000 0.006 0.000 0.815 122 A HN 0.556 nan 8.150 nan 0.000 0.443 123 S N -0.105 115.585 115.700 -0.016 0.000 2.383 123 S HA 0.026 4.496 4.470 -0.000 0.000 0.227 123 S C 2.308 176.900 174.600 -0.014 0.000 1.026 123 S CA 1.011 59.202 58.200 -0.015 0.000 0.981 123 S CB -0.419 62.772 63.200 -0.016 0.000 0.818 123 S HN 0.779 nan 8.310 nan 0.000 0.472 124 A N 1.405 124.223 122.820 -0.003 0.000 1.902 124 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 124 A C 2.138 179.715 177.584 -0.012 0.000 1.181 124 A CA 1.439 53.479 52.037 0.005 0.000 0.623 124 A CB -0.688 18.331 19.000 0.032 0.000 0.818 124 A HN 0.427 nan 8.150 nan 0.000 0.443 125 L N -0.804 120.398 121.223 -0.034 0.000 2.056 125 L HA 0.052 4.392 4.340 -0.000 0.000 0.207 125 L C 1.802 178.603 176.870 -0.115 0.000 1.078 125 L CA 1.697 56.468 54.840 -0.114 0.000 0.749 125 L CB -0.195 41.690 42.059 -0.291 0.000 0.901 125 L HN 0.349 nan 8.230 nan 0.000 0.433 126 L N -0.523 120.644 121.223 -0.094 0.000 2.667 126 L HA 0.368 4.708 4.340 -0.000 0.000 0.232 126 L C 0.980 177.823 176.870 -0.045 0.000 1.138 126 L CA 0.338 55.130 54.840 -0.081 0.000 0.921 126 L CB -0.312 41.695 42.059 -0.086 0.000 1.180 126 L HN 0.467 nan 8.230 nan 0.000 0.487 127 G N 1.280 110.060 108.800 -0.032 0.000 2.291 127 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.271 127 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.271 127 G C -0.408 174.489 174.900 -0.005 0.000 1.099 127 G CA -0.191 44.899 45.100 -0.017 0.000 0.919 127 G HN 0.205 nan 8.290 nan 0.000 0.496 128 L N -0.935 120.287 121.223 -0.002 0.000 2.341 128 L HA 0.646 4.986 4.340 -0.000 0.000 0.267 128 L C 0.471 177.347 176.870 0.010 0.000 1.009 128 L CA -1.156 53.691 54.840 0.012 0.000 0.819 128 L CB 2.090 44.161 42.059 0.019 0.000 1.323 128 L HN 0.124 nan 8.230 nan 0.000 0.425 129 K N 1.395 121.806 120.400 0.019 0.000 2.248 129 K HA 0.377 4.697 4.320 -0.000 0.000 0.281 129 K C -1.205 175.402 176.600 0.012 0.000 1.054 129 K CA -0.366 55.928 56.287 0.012 0.000 0.903 129 K CB 1.116 33.625 32.500 0.016 0.000 1.077 129 K HN 0.607 nan 8.250 nan 0.000 0.474 130 C N 4.934 124.230 119.300 -0.008 0.000 2.351 130 C HA 0.590 5.050 4.460 -0.000 0.000 0.326 130 C C -0.751 174.212 174.990 -0.045 0.000 1.272 130 C CA -0.713 58.293 59.018 -0.020 0.000 1.650 130 C CB 0.425 28.142 27.740 -0.038 0.000 2.257 130 C HN 1.032 nan 8.230 nan 0.000 0.505 131 R N 5.304 125.777 120.500 -0.045 0.000 2.476 131 R HA 0.762 5.102 4.340 -0.000 0.000 0.305 131 R C -1.594 174.622 176.300 -0.139 0.000 0.965 131 R CA -0.408 55.631 56.100 -0.101 0.000 0.867 131 R CB 0.748 31.021 30.300 -0.045 0.000 1.176 131 R HN 0.817 nan 8.270 nan 0.000 0.447 132 I N 4.866 125.295 120.570 -0.236 0.000 2.418 132 I HA 0.298 4.468 4.170 -0.000 0.000 0.287 132 I C -0.992 174.954 176.117 -0.285 0.000 1.008 132 I CA -0.891 60.302 61.300 -0.179 0.000 1.104 132 I CB 1.580 39.507 38.000 -0.121 0.000 1.264 132 I HN 0.558 nan 8.210 nan 0.000 0.438 133 Y N 6.513 126.818 120.300 0.009 0.000 2.313 133 Y HA 0.599 5.148 4.550 -0.000 0.000 0.332 133 Y C 0.189 176.088 175.900 -0.002 0.000 1.071 133 Y CA -0.302 57.803 58.100 0.008 0.000 1.169 133 Y CB 1.410 39.889 38.460 0.030 0.000 1.192 133 Y HN 0.464 nan 8.280 nan 0.000 0.487 134 M N 2.223 121.887 119.600 0.105 0.000 2.324 134 M HA 0.557 5.037 4.480 -0.000 0.000 0.288 134 M C -0.278 176.036 176.300 0.024 0.000 1.097 134 M CA -0.607 54.721 55.300 0.046 0.000 0.928 134 M CB 1.559 34.155 32.600 -0.007 0.000 1.648 134 M HN 0.799 nan 8.290 nan 0.000 0.460 135 G N 1.963 110.778 108.800 0.025 0.000 2.380 135 G HA2 0.385 4.345 3.960 -0.000 0.000 0.242 135 G HA3 0.385 4.345 3.960 -0.000 0.000 0.242 135 G C 0.748 175.619 174.900 -0.048 0.000 1.298 135 G CA 0.234 45.333 45.100 -0.002 0.000 0.878 135 G HN 1.043 nan 8.290 nan 0.000 0.542 136 A N 2.325 125.066 122.820 -0.132 0.000 1.978 136 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 136 A C 2.220 179.787 177.584 -0.029 0.000 1.170 136 A CA 1.976 53.914 52.037 -0.166 0.000 0.636 136 A CB -0.305 18.449 19.000 -0.411 0.000 0.810 136 A HN 0.704 nan 8.150 nan 0.000 0.448 137 K N -0.480 119.925 120.400 0.008 0.000 2.057 137 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 137 K C 1.107 177.732 176.600 0.042 0.000 1.049 137 K CA 1.739 58.053 56.287 0.043 0.000 0.931 137 K CB -0.192 32.345 32.500 0.061 0.000 0.714 137 K HN 0.368 nan 8.250 nan 0.000 0.440 138 D N 0.259 120.676 120.400 0.028 0.000 2.183 138 D HA -0.106 4.534 4.640 -0.000 0.000 0.203 138 D C 1.917 178.234 176.300 0.028 0.000 0.969 138 D CA 0.659 54.676 54.000 0.028 0.000 0.842 138 D CB -0.081 40.730 40.800 0.019 0.000 0.957 138 D HN 0.011 nan 8.370 nan 0.000 0.484 139 V N 1.593 121.516 119.914 0.015 0.000 2.324 139 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 139 V C 2.333 178.462 176.094 0.057 0.000 1.060 139 V CA 1.613 63.927 62.300 0.022 0.000 1.042 139 V CB -0.253 31.571 31.823 0.001 0.000 0.650 139 V HN 0.146 nan 8.190 nan 0.000 0.450 140 E N 0.657 120.892 120.200 0.059 0.000 2.021 140 E HA -0.156 4.194 4.350 -0.000 0.000 0.189 140 E C 2.340 178.994 176.600 0.090 0.000 0.980 140 E CA 1.453 57.898 56.400 0.075 0.000 0.803 140 E CB -0.480 29.262 29.700 0.069 0.000 0.766 140 E HN 0.749 nan 8.360 nan 0.000 0.449 141 R N 0.597 121.146 120.500 0.082 0.000 2.235 141 R HA 0.018 4.358 4.340 -0.000 0.000 0.213 141 R C 0.814 177.169 176.300 0.091 0.000 1.059 141 R CA 0.839 56.992 56.100 0.090 0.000 0.997 141 R CB 0.044 30.389 30.300 0.075 0.000 0.884 141 R HN -0.002 nan 8.270 nan 0.000 0.462 142 Q N 1.323 121.171 119.800 0.080 0.000 2.324 142 Q HA 0.130 4.470 4.340 -0.000 0.000 0.373 142 Q C 0.589 176.645 176.000 0.094 0.000 0.909 142 Q CA 0.211 56.058 55.803 0.073 0.000 1.135 142 Q CB 1.729 30.490 28.738 0.040 0.000 1.313 142 Q HN 0.416 nan 8.270 nan 0.000 0.417 143 S N 0.167 115.952 115.700 0.143 0.000 2.382 143 S HA -0.072 4.398 4.470 -0.000 0.000 0.228 143 S C -0.841 173.874 174.600 0.191 0.000 1.027 143 S CA 0.806 59.106 58.200 0.167 0.000 0.991 143 S CB -1.043 62.265 63.200 0.180 0.000 0.823 143 S HN 0.193 nan 8.310 nan 0.000 0.469 144 P HA -0.043 nan 4.420 nan 0.000 0.216 144 P C 1.040 178.413 177.300 0.121 0.000 1.150 144 P CA 1.206 64.413 63.100 0.179 0.000 0.843 144 P CB -0.241 31.532 31.700 0.122 0.000 0.787 145 N N -0.906 117.839 118.700 0.075 0.000 2.223 145 N HA -0.092 4.648 4.740 -0.000 0.000 0.185 145 N C 1.696 177.213 175.510 0.012 0.000 1.016 145 N CA 0.800 53.868 53.050 0.031 0.000 0.863 145 N CB -1.067 37.425 38.487 0.007 0.000 0.983 145 N HN -0.003 nan 8.380 nan 0.000 0.429 146 V N 0.201 120.131 119.914 0.027 0.000 2.332 146 V HA -0.201 3.918 4.120 -0.000 0.000 0.248 146 V C 1.747 177.741 176.094 -0.168 0.000 1.055 146 V CA 1.464 63.724 62.300 -0.066 0.000 1.038 146 V CB -0.558 31.248 31.823 -0.028 0.000 0.651 146 V HN 0.161 nan 8.190 nan 0.000 0.450 147 F N -0.306 119.653 119.950 0.015 0.000 2.569 147 F HA 0.102 4.629 4.527 -0.000 0.000 0.295 147 F C 2.411 178.216 175.800 0.007 0.000 1.115 147 F CA 0.544 58.551 58.000 0.012 0.000 1.450 147 F CB -0.231 38.780 39.000 0.018 0.000 1.107 147 F HN -0.064 nan 8.300 nan 0.000 0.563 148 R N -0.187 120.384 120.500 0.118 0.000 2.094 148 R HA -0.226 4.114 4.340 -0.000 0.000 0.239 148 R C 2.180 178.482 176.300 0.002 0.000 1.137 148 R CA 2.023 58.156 56.100 0.055 0.000 0.943 148 R CB -0.481 29.835 30.300 0.026 0.000 0.850 148 R HN 0.275 nan 8.270 nan 0.000 0.433 149 M N -0.121 119.448 119.600 -0.050 0.000 2.082 149 M HA -0.234 4.245 4.480 -0.000 0.000 0.258 149 M C 2.311 178.552 176.300 -0.098 0.000 1.069 149 M CA 1.812 57.058 55.300 -0.090 0.000 1.102 149 M CB -0.302 32.221 32.600 -0.128 0.000 1.336 149 M HN 0.119 nan 8.290 nan 0.000 0.404 150 R N 0.178 120.582 120.500 -0.159 0.000 2.092 150 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 150 R C 2.147 178.442 176.300 -0.008 0.000 1.119 150 R CA 1.117 57.125 56.100 -0.154 0.000 0.970 150 R CB -0.586 29.474 30.300 -0.400 0.000 0.864 150 R HN 0.408 nan 8.270 nan 0.000 0.440 151 L N 0.372 121.629 121.223 0.058 0.000 2.127 151 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 151 L C 2.184 179.079 176.870 0.042 0.000 1.089 151 L CA 1.288 56.175 54.840 0.077 0.000 0.757 151 L CB -0.188 41.928 42.059 0.095 0.000 0.899 151 L HN 0.224 nan 8.230 nan 0.000 0.434 152 M N -1.039 118.574 119.600 0.020 0.000 2.563 152 M HA 0.139 4.619 4.480 -0.000 0.000 0.231 152 M C 1.162 177.463 176.300 0.003 0.000 1.136 152 M CA 0.673 55.984 55.300 0.017 0.000 1.026 152 M CB 0.349 32.958 32.600 0.016 0.000 1.597 152 M HN 0.387 nan 8.290 nan 0.000 0.495 153 G N 0.633 109.430 108.800 -0.005 0.000 2.141 153 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.231 153 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.231 153 G C 0.030 174.911 174.900 -0.032 0.000 0.984 153 G CA -0.012 45.081 45.100 -0.011 0.000 0.660 153 G HN 0.650 nan 8.290 nan 0.000 0.525 154 A N -0.054 122.734 122.820 -0.053 0.000 2.310 154 A HA 0.720 5.040 4.320 -0.000 0.000 0.299 154 A C 0.325 177.848 177.584 -0.101 0.000 1.147 154 A CA 0.159 52.151 52.037 -0.075 0.000 0.818 154 A CB 0.750 19.697 19.000 -0.088 0.000 1.096 154 A HN 0.579 nan 8.150 nan 0.000 0.495 155 E N 1.910 122.047 120.200 -0.105 0.000 2.223 155 E HA 0.411 4.761 4.350 -0.000 0.000 0.282 155 E C -1.255 175.238 176.600 -0.178 0.000 1.046 155 E CA -0.277 56.045 56.400 -0.130 0.000 0.857 155 E CB 0.671 30.302 29.700 -0.114 0.000 1.055 155 E HN 0.353 nan 8.360 nan 0.000 0.409 156 V N 7.196 126.994 119.914 -0.192 0.000 2.347 156 V HA 0.295 4.415 4.120 -0.000 0.000 0.280 156 V C 0.081 176.060 176.094 -0.192 0.000 1.021 156 V CA -0.522 61.654 62.300 -0.206 0.000 0.847 156 V CB 1.107 32.796 31.823 -0.224 0.000 0.990 156 V HN 0.633 nan 8.190 nan 0.000 0.444 157 I N 7.544 127.973 120.570 -0.235 0.000 2.359 157 I HA 0.344 4.514 4.170 -0.000 0.000 0.284 157 I C -2.439 173.636 176.117 -0.071 0.000 1.018 157 I CA -1.998 59.190 61.300 -0.187 0.000 1.173 157 I CB 1.859 39.636 38.000 -0.371 0.000 1.326 157 I HN 0.406 nan 8.210 nan 0.000 0.462 158 P HA 0.077 nan 4.420 nan 0.000 0.271 158 P C -0.608 176.638 177.300 -0.090 0.000 1.220 158 P CA -0.072 62.972 63.100 -0.094 0.000 0.768 158 P CB 0.753 32.381 31.700 -0.120 0.000 0.848 159 V N 4.925 124.778 119.914 -0.103 0.000 2.347 159 V HA 0.147 4.267 4.120 -0.000 0.000 0.280 159 V C 1.122 177.135 176.094 -0.134 0.000 1.021 159 V CA -0.181 62.104 62.300 -0.025 0.000 0.847 159 V CB 0.710 32.580 31.823 0.077 0.000 0.990 159 V HN 0.678 nan 8.190 nan 0.000 0.444 160 H N 1.381 120.494 119.070 0.071 0.000 2.582 160 H HA 0.101 4.657 4.556 -0.000 0.000 0.269 160 H C 1.410 176.769 175.328 0.051 0.000 0.962 160 H CA 0.559 56.641 56.048 0.057 0.000 1.230 160 H CB 0.699 30.490 29.762 0.048 0.000 1.445 160 H HN 0.678 nan 8.280 nan 0.000 0.528 161 S N 0.189 115.977 115.700 0.148 0.000 2.584 161 S HA 0.327 4.797 4.470 -0.000 0.000 0.270 161 S C 1.323 175.969 174.600 0.077 0.000 1.346 161 S CA 0.039 58.298 58.200 0.098 0.000 1.018 161 S CB 1.421 64.666 63.200 0.076 0.000 0.899 161 S HN 0.629 nan 8.310 nan 0.000 0.542 162 G N 1.822 110.657 108.800 0.058 0.000 2.611 162 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.301 162 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.301 162 G C 0.945 175.878 174.900 0.055 0.000 1.233 162 G CA 0.796 45.924 45.100 0.048 0.000 0.993 162 G HN 1.866 nan 8.290 nan 0.000 0.553 163 S N 0.784 116.519 115.700 0.058 0.000 2.555 163 S HA 0.375 4.845 4.470 -0.000 0.000 0.230 163 S C 1.862 176.504 174.600 0.070 0.000 0.978 163 S CA 1.476 59.714 58.200 0.064 0.000 0.934 163 S CB -0.181 63.060 63.200 0.068 0.000 0.766 163 S HN 2.606 nan 8.310 nan 0.000 0.533 164 A N 0.910 123.770 122.820 0.068 0.000 2.783 164 A HA -0.164 4.156 4.320 -0.000 0.000 0.292 164 A C 0.896 178.508 177.584 0.046 0.000 1.495 164 A CA 1.138 53.205 52.037 0.050 0.000 0.787 164 A CB -2.522 16.507 19.000 0.048 0.000 1.017 164 A HN 1.039 nan 8.150 nan 0.000 0.516 165 T N -4.967 109.627 114.554 0.066 0.000 2.572 165 T HA 0.649 4.999 4.350 -0.000 0.000 0.244 165 T C 1.080 175.831 174.700 0.084 0.000 0.860 165 T CA -0.003 62.137 62.100 0.066 0.000 1.125 165 T CB -0.006 68.905 68.868 0.071 0.000 1.491 165 T HN 1.010 nan 8.240 nan 0.000 0.532 166 L N 1.487 122.765 121.223 0.092 0.000 2.017 166 L HA 0.145 4.485 4.340 -0.000 0.000 0.208 166 L C 2.681 179.662 176.870 0.185 0.000 1.073 166 L CA 2.174 57.072 54.840 0.097 0.000 0.745 166 L CB -1.183 40.912 42.059 0.060 0.000 0.894 166 L HN 0.843 nan 8.230 nan 0.000 0.432 167 K N -0.634 119.939 120.400 0.289 0.000 2.074 167 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 167 K C 1.629 178.427 176.600 0.330 0.000 1.048 167 K CA 2.044 58.588 56.287 0.427 0.000 0.926 167 K CB -0.255 32.483 32.500 0.397 0.000 0.713 167 K HN 0.515 nan 8.250 nan 0.000 0.444 168 D N 0.199 120.720 120.400 0.202 0.000 2.149 168 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 168 D C 1.900 178.267 176.300 0.110 0.000 0.972 168 D CA 1.129 55.212 54.000 0.140 0.000 0.835 168 D CB -0.065 40.796 40.800 0.101 0.000 0.966 168 D HN 0.386 nan 8.370 nan 0.000 0.476 169 A N 1.206 124.095 122.820 0.116 0.000 1.883 169 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 169 A C 2.601 180.233 177.584 0.080 0.000 1.186 169 A CA 1.283 53.389 52.037 0.114 0.000 0.624 169 A CB -1.034 18.038 19.000 0.120 0.000 0.822 169 A HN 0.325 nan 8.150 nan 0.000 0.444 170 C N -0.304 119.071 119.300 0.124 0.000 2.413 170 C HA -0.135 4.325 4.460 -0.000 0.000 0.276 170 C C 2.684 177.728 174.990 0.089 0.000 1.236 170 C CA 1.202 60.305 59.018 0.141 0.000 1.735 170 C CB -1.624 26.271 27.740 0.259 0.000 2.031 170 C HN 0.666 nan 8.230 nan 0.000 0.474 171 N N 1.059 119.841 118.700 0.138 0.000 2.036 171 N HA -0.133 4.607 4.740 -0.000 0.000 0.195 171 N C 1.614 177.074 175.510 -0.084 0.000 1.037 171 N CA 1.407 54.500 53.050 0.072 0.000 0.855 171 N CB -0.590 37.968 38.487 0.119 0.000 1.033 171 N HN 0.525 nan 8.380 nan 0.000 0.423 172 E N 0.784 120.876 120.200 -0.179 0.000 2.077 172 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 172 E C 1.931 178.080 176.600 -0.753 0.000 0.989 172 E CA 0.967 57.100 56.400 -0.446 0.000 0.800 172 E CB -0.509 28.869 29.700 -0.535 0.000 0.746 172 E HN 0.376 nan 8.360 nan 0.000 0.452 173 A N 1.669 124.091 122.820 -0.663 0.000 1.902 173 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 173 A C 2.208 179.551 177.584 -0.400 0.000 1.181 173 A CA 1.045 52.809 52.037 -0.455 0.000 0.623 173 A CB -0.578 18.403 19.000 -0.030 0.000 0.818 173 A HN 0.254 nan 8.150 nan 0.000 0.443 174 L N -0.277 120.735 121.223 -0.350 0.000 2.017 174 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 174 L C 2.554 179.355 176.870 -0.115 0.000 1.073 174 L CA 2.018 56.698 54.840 -0.267 0.000 0.745 174 L CB -0.853 41.122 42.059 -0.139 0.000 0.894 174 L HN 0.432 nan 8.230 nan 0.000 0.432 175 R N -0.243 120.185 120.500 -0.120 0.000 2.091 175 R HA -0.207 4.133 4.340 -0.000 0.000 0.238 175 R C 2.039 178.321 176.300 -0.030 0.000 1.136 175 R CA 1.668 57.728 56.100 -0.067 0.000 0.959 175 R CB -0.433 29.824 30.300 -0.072 0.000 0.856 175 R HN 0.450 nan 8.270 nan 0.000 0.437 176 D N 0.027 120.395 120.400 -0.053 0.000 2.092 176 D HA -0.212 4.428 4.640 -0.000 0.000 0.193 176 D C 1.620 178.009 176.300 0.149 0.000 0.994 176 D CA 0.998 55.032 54.000 0.057 0.000 0.828 176 D CB -0.189 40.677 40.800 0.111 0.000 0.963 176 D HN 0.202 nan 8.370 nan 0.000 0.450 177 W N 1.848 123.091 121.300 -0.095 0.000 2.342 177 W HA -0.156 4.504 4.660 0.000 0.000 0.297 177 W C 2.632 179.211 176.519 0.099 0.000 1.213 177 W CA 2.629 59.953 57.345 -0.036 0.000 1.251 177 W CB -0.772 28.552 29.460 -0.228 0.000 1.136 177 W HN 0.090 nan 8.180 nan 0.000 0.526 178 S N -1.292 114.421 115.700 0.022 0.000 2.474 178 S HA 0.006 4.476 4.470 -0.000 0.000 0.235 178 S C 1.886 176.555 174.600 0.116 0.000 0.997 178 S CA 1.111 59.279 58.200 -0.054 0.000 0.949 178 S CB -0.788 62.368 63.200 -0.074 0.000 0.766 178 S HN 0.275 nan 8.310 nan 0.000 0.517 179 G N 0.702 109.552 108.800 0.084 0.000 3.020 179 G HA2 0.281 4.241 3.960 -0.000 0.000 0.217 179 G HA3 0.281 4.241 3.960 -0.000 0.000 0.217 179 G C 0.832 175.703 174.900 -0.049 0.000 1.144 179 G CA 0.305 45.427 45.100 0.037 0.000 0.760 179 G HN 0.707 nan 8.290 nan 0.000 0.548 180 S N -0.434 115.259 115.700 -0.012 0.000 3.009 180 S HA 0.118 4.588 4.470 -0.000 0.000 0.254 180 S C 1.390 175.983 174.600 -0.013 0.000 1.004 180 S CA -0.332 57.842 58.200 -0.043 0.000 1.119 180 S CB -0.832 62.416 63.200 0.080 0.000 1.075 180 S HN 0.457 nan 8.310 nan 0.000 0.618 181 Y N 1.593 121.880 120.300 -0.021 0.000 2.403 181 Y HA 0.182 4.732 4.550 -0.000 0.000 0.291 181 Y C 1.785 177.756 175.900 0.117 0.000 1.143 181 Y CA 0.909 59.002 58.100 -0.011 0.000 1.257 181 Y CB -0.747 37.384 38.460 -0.549 0.000 0.984 181 Y HN 0.262 nan 8.280 nan 0.000 0.550 182 E N 0.469 120.449 120.200 -0.368 0.000 2.106 182 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 182 E C 1.772 178.377 176.600 0.010 0.000 0.984 182 E CA 1.897 58.202 56.400 -0.159 0.000 0.806 182 E CB -0.082 29.448 29.700 -0.283 0.000 0.750 182 E HN 0.759 nan 8.360 nan 0.000 0.458 183 T N -2.652 111.918 114.554 0.026 0.000 2.971 183 T HA 0.418 4.768 4.350 -0.000 0.000 0.252 183 T C 0.472 175.260 174.700 0.147 0.000 1.022 183 T CA -0.068 62.077 62.100 0.075 0.000 0.980 183 T CB 0.707 69.598 68.868 0.039 0.000 1.044 183 T HN 0.068 nan 8.240 nan 0.000 0.501 184 A N 1.476 124.432 122.820 0.226 0.000 2.331 184 A HA 0.658 4.978 4.320 -0.000 0.000 0.320 184 A C -0.928 176.916 177.584 0.433 0.000 1.138 184 A CA -0.707 51.504 52.037 0.289 0.000 0.790 184 A CB 0.537 19.705 19.000 0.279 0.000 1.206 184 A HN 0.557 nan 8.150 nan 0.000 0.470 185 H N 1.424 120.629 119.070 0.224 0.000 2.580 185 H HA 0.418 4.974 4.556 -0.000 0.000 0.322 185 H C -1.255 174.076 175.328 0.005 0.000 1.082 185 H CA -0.154 55.998 56.048 0.174 0.000 1.383 185 H CB 0.509 30.342 29.762 0.119 0.000 1.450 185 H HN 0.557 nan 8.280 nan 0.000 0.505 186 Y N 5.928 125.591 120.300 -1.061 0.000 2.504 186 Y HA 0.179 4.729 4.550 -0.000 0.000 0.351 186 Y C -0.408 174.886 175.900 -1.011 0.000 0.988 186 Y CA -1.003 56.397 58.100 -1.167 0.000 1.239 186 Y CB 0.176 37.440 38.460 -1.992 0.000 1.128 186 Y HN 0.783 nan 8.280 nan 0.000 0.525 187 M N 8.519 127.683 119.600 -0.726 0.000 2.923 187 M HA 0.257 4.736 4.480 -0.000 0.000 0.311 187 M C -1.121 174.811 176.300 -0.613 0.000 1.376 187 M CA -0.177 54.848 55.300 -0.458 0.000 1.468 187 M CB -0.294 32.265 32.600 -0.069 0.000 1.151 187 M HN 0.714 nan 8.290 nan 0.000 0.517 188 L N 2.824 123.371 121.223 -1.126 0.000 2.490 188 L HA 0.212 4.552 4.340 -0.000 0.000 0.274 188 L C 1.180 177.618 176.870 -0.721 0.000 1.201 188 L CA 0.202 54.328 54.840 -1.190 0.000 0.869 188 L CB 0.920 42.048 42.059 -1.553 0.000 1.123 188 L HN 0.800 nan 8.230 nan 0.000 0.484 189 G N 2.139 110.400 108.800 -0.898 0.000 3.189 189 G HA2 0.099 4.059 3.960 -0.000 0.000 0.225 189 G HA3 0.099 4.059 3.960 -0.000 0.000 0.225 189 G C 0.277 174.784 174.900 -0.655 0.000 1.159 189 G CA 0.369 44.695 45.100 -1.290 0.000 0.763 189 G HN 0.577 nan 8.290 nan 0.000 0.549 190 T N -1.594 112.680 114.554 -0.467 0.000 2.787 190 T HA 0.522 4.872 4.350 -0.000 0.000 0.297 190 T C -0.484 174.097 174.700 -0.198 0.000 1.221 190 T CA 0.220 62.143 62.100 -0.296 0.000 1.006 190 T CB 1.321 69.975 68.868 -0.357 0.000 1.328 190 T HN 0.205 nan 8.240 nan 0.000 0.509 191 A N 1.348 124.100 122.820 -0.113 0.000 3.033 191 A HA 0.691 5.011 4.320 -0.000 0.000 0.250 191 A C 0.585 178.135 177.584 -0.057 0.000 1.633 191 A CA 0.431 52.428 52.037 -0.066 0.000 1.290 191 A CB -1.542 17.435 19.000 -0.038 0.000 1.048 191 A HN 1.130 nan 8.150 nan 0.000 0.648 192 A N -0.863 121.910 122.820 -0.079 0.000 2.525 192 A HA 0.967 5.287 4.320 -0.000 0.000 0.291 192 A C 0.502 178.080 177.584 -0.011 0.000 1.268 192 A CA -0.082 51.939 52.037 -0.027 0.000 0.712 192 A CB 0.217 19.191 19.000 -0.043 0.000 1.320 192 A HN 2.288 nan 8.150 nan 0.000 0.456 193 G N -1.351 107.488 108.800 0.065 0.000 2.698 193 G HA2 0.067 4.027 3.960 -0.000 0.000 0.225 193 G HA3 0.067 4.027 3.960 -0.000 0.000 0.225 193 G C -3.075 171.930 174.900 0.175 0.000 1.345 193 G CA -0.262 44.898 45.100 0.099 0.000 0.871 193 G HN 0.973 nan 8.290 nan 0.000 0.540 194 P HA 0.254 nan 4.420 nan 0.000 0.271 194 P C -0.048 177.405 177.300 0.255 0.000 1.218 194 P CA 0.053 63.298 63.100 0.242 0.000 0.780 194 P CB 0.557 32.414 31.700 0.262 0.000 0.901 195 H N 5.063 124.177 119.070 0.072 0.000 3.064 195 H HA 0.004 4.560 4.556 -0.000 0.000 0.329 195 H C -1.427 173.893 175.328 -0.013 0.000 1.020 195 H CA -0.436 55.613 56.048 0.003 0.000 1.402 195 H CB 0.273 29.991 29.762 -0.073 0.000 1.379 195 H HN 0.262 nan 8.280 nan 0.000 0.594 196 P HA -0.010 nan 4.420 nan 0.000 0.262 196 P C 0.395 177.351 177.300 -0.573 0.000 1.304 196 P CA 0.425 62.877 63.100 -1.081 0.000 0.859 196 P CB 0.025 31.125 31.700 -1.000 0.000 1.310 197 Y N 1.549 121.684 120.300 -0.274 0.000 2.128 197 Y HA -0.111 4.439 4.550 -0.000 0.000 0.284 197 Y C -0.228 175.553 175.900 -0.198 0.000 1.154 197 Y CA 2.103 60.057 58.100 -0.243 0.000 1.149 197 Y CB -2.493 35.852 38.460 -0.191 0.000 0.976 197 Y HN 0.143 nan 8.280 nan 0.000 0.505 198 P HA -0.148 nan 4.420 nan 0.000 0.216 198 P C 1.470 178.783 177.300 0.023 0.000 1.150 198 P CA 2.305 65.432 63.100 0.046 0.000 0.843 198 P CB -0.091 31.693 31.700 0.139 0.000 0.787 199 T N -0.755 113.812 114.554 0.023 0.000 2.732 199 T HA -0.034 4.316 4.350 -0.000 0.000 0.261 199 T C 1.788 176.285 174.700 -0.337 0.000 1.040 199 T CA 0.921 63.001 62.100 -0.033 0.000 1.145 199 T CB -0.826 68.045 68.868 0.005 0.000 0.866 199 T HN 0.040 nan 8.240 nan 0.000 0.427 200 I N 1.029 121.159 120.570 -0.734 0.000 2.127 200 I HA -0.182 3.988 4.170 -0.000 0.000 0.241 200 I C 2.491 178.224 176.117 -0.640 0.000 1.075 200 I CA 1.105 61.694 61.300 -1.185 0.000 1.334 200 I CB -0.523 36.739 38.000 -1.228 0.000 1.040 200 I HN 0.081 nan 8.210 nan 0.000 0.405 201 V N 0.859 120.597 119.914 -0.293 0.000 2.343 201 V HA -0.299 3.820 4.120 -0.000 0.000 0.247 201 V C 2.638 178.739 176.094 0.012 0.000 1.051 201 V CA 2.012 64.272 62.300 -0.067 0.000 1.036 201 V CB -0.856 30.947 31.823 -0.033 0.000 0.654 201 V HN 0.435 nan 8.190 nan 0.000 0.451 202 R N 0.068 120.555 120.500 -0.022 0.000 2.080 202 R HA -0.187 4.153 4.340 -0.000 0.000 0.236 202 R C 2.310 178.676 176.300 0.111 0.000 1.137 202 R CA 1.798 57.924 56.100 0.042 0.000 0.943 202 R CB -0.213 30.106 30.300 0.032 0.000 0.846 202 R HN 0.453 nan 8.270 nan 0.000 0.431 203 E N -0.020 120.232 120.200 0.087 0.000 2.153 203 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 203 E C 1.611 178.485 176.600 0.456 0.000 0.988 203 E CA 0.931 57.468 56.400 0.228 0.000 0.811 203 E CB -0.119 29.759 29.700 0.298 0.000 0.746 203 E HN 0.354 nan 8.360 nan 0.000 0.466 204 F N 0.425 120.541 119.950 0.277 0.000 2.797 204 F HA 0.101 4.627 4.527 -0.000 0.000 0.302 204 F C 1.852 177.827 175.800 0.291 0.000 1.130 204 F CA 0.364 58.585 58.000 0.369 0.000 1.387 204 F CB 0.130 39.306 39.000 0.292 0.000 1.107 204 F HN -0.046 nan 8.300 nan 0.000 0.577 205 Q N -0.821 119.195 119.800 0.360 0.000 2.246 205 Q HA 0.127 4.467 4.340 -0.000 0.000 0.222 205 Q C 2.116 178.226 176.000 0.183 0.000 0.851 205 Q CA -0.046 55.907 55.803 0.249 0.000 0.945 205 Q CB 0.253 29.112 28.738 0.201 0.000 1.122 205 Q HN 0.340 nan 8.270 nan 0.000 0.508 206 R N 1.529 122.145 120.500 0.193 0.000 2.159 206 R HA -0.092 4.248 4.340 -0.000 0.000 0.237 206 R C 2.170 178.525 176.300 0.092 0.000 1.131 206 R CA 1.141 57.323 56.100 0.137 0.000 0.982 206 R CB 0.029 30.420 30.300 0.153 0.000 0.868 206 R HN 0.197 nan 8.270 nan 0.000 0.453 207 M N -0.351 119.303 119.600 0.091 0.000 2.346 207 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 207 M C 1.625 177.949 176.300 0.041 0.000 1.064 207 M CA 1.596 56.920 55.300 0.039 0.000 1.083 207 M CB -0.912 31.688 32.600 -0.000 0.000 1.399 207 M HN 0.128 nan 8.290 nan 0.000 0.435 208 I N 1.452 122.063 120.570 0.070 0.000 2.127 208 I HA -0.198 3.971 4.170 -0.000 0.000 0.241 208 I C 2.841 179.013 176.117 0.091 0.000 1.075 208 I CA 1.695 63.042 61.300 0.079 0.000 1.334 208 I CB -1.230 36.821 38.000 0.085 0.000 1.040 208 I HN 0.446 nan 8.210 nan 0.000 0.405 209 G N -0.039 108.817 108.800 0.093 0.000 2.403 209 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 209 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 209 G C 1.511 176.341 174.900 -0.118 0.000 1.154 209 G CA 0.373 45.525 45.100 0.085 0.000 0.784 209 G HN 0.394 nan 8.290 nan 0.000 0.538 210 E N 0.421 120.564 120.200 -0.096 0.000 2.051 210 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 210 E C 2.418 178.978 176.600 -0.066 0.000 0.991 210 E CA 1.169 57.499 56.400 -0.116 0.000 0.799 210 E CB -0.075 29.589 29.700 -0.059 0.000 0.748 210 E HN 0.542 nan 8.360 nan 0.000 0.449 211 E N 0.027 120.217 120.200 -0.017 0.000 2.051 211 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 211 E C 2.210 178.825 176.600 0.024 0.000 0.991 211 E CA 1.507 57.907 56.400 0.001 0.000 0.799 211 E CB -0.082 29.625 29.700 0.012 0.000 0.748 211 E HN 0.167 nan 8.360 nan 0.000 0.449 212 T N 1.418 116.013 114.554 0.070 0.000 2.653 212 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 212 T C 1.813 176.611 174.700 0.164 0.000 1.035 212 T CA 1.755 63.935 62.100 0.134 0.000 1.154 212 T CB -0.205 68.821 68.868 0.264 0.000 0.862 212 T HN 0.145 nan 8.240 nan 0.000 0.441 213 K N 0.979 121.468 120.400 0.148 0.000 2.032 213 K HA -0.086 4.234 4.320 -0.000 0.000 0.209 213 K C 2.551 179.176 176.600 0.041 0.000 1.048 213 K CA 1.387 57.743 56.287 0.114 0.000 0.927 213 K CB -0.378 31.995 32.500 -0.212 0.000 0.712 213 K HN 0.291 nan 8.250 nan 0.000 0.441 214 A N 1.020 123.837 122.820 -0.004 0.000 1.902 214 A HA -0.218 4.101 4.320 -0.000 0.000 0.217 214 A C 2.049 179.625 177.584 -0.013 0.000 1.181 214 A CA 1.660 53.691 52.037 -0.011 0.000 0.623 214 A CB -0.559 18.430 19.000 -0.018 0.000 0.818 214 A HN 0.513 nan 8.150 nan 0.000 0.443 215 Q N -1.332 118.459 119.800 -0.015 0.000 2.079 215 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 215 Q C 2.012 177.952 176.000 -0.100 0.000 0.974 215 Q CA 1.390 57.168 55.803 -0.042 0.000 0.840 215 Q CB -0.247 28.471 28.738 -0.034 0.000 0.898 215 Q HN 0.660 nan 8.270 nan 0.000 0.430 216 I N 0.356 120.858 120.570 -0.113 0.000 2.353 216 I HA -0.215 3.954 4.170 -0.000 0.000 0.248 216 I C 1.780 177.836 176.117 -0.102 0.000 1.119 216 I CA 1.054 62.236 61.300 -0.197 0.000 1.417 216 I CB 0.036 37.936 38.000 -0.167 0.000 1.078 216 I HN 0.158 nan 8.210 nan 0.000 0.421 217 L N -0.018 121.184 121.223 -0.034 0.000 2.046 217 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 217 L C 2.171 179.030 176.870 -0.019 0.000 1.077 217 L CA 1.936 56.769 54.840 -0.013 0.000 0.747 217 L CB -0.725 41.337 42.059 0.006 0.000 0.896 217 L HN 0.314 nan 8.230 nan 0.000 0.432 218 D N 0.023 120.408 120.400 -0.024 0.000 2.117 218 D HA -0.187 4.453 4.640 -0.000 0.000 0.198 218 D C 2.083 178.375 176.300 -0.013 0.000 0.982 218 D CA 1.418 55.409 54.000 -0.016 0.000 0.828 218 D CB 0.208 41.000 40.800 -0.013 0.000 0.967 218 D HN 0.133 nan 8.370 nan 0.000 0.464 219 K N -0.750 119.628 120.400 -0.037 0.000 2.262 219 K HA 0.095 4.415 4.320 -0.000 0.000 0.200 219 K C 1.407 178.017 176.600 0.016 0.000 1.049 219 K CA 0.632 56.916 56.287 -0.005 0.000 0.979 219 K CB 0.451 32.938 32.500 -0.022 0.000 0.773 219 K HN 0.061 nan 8.250 nan 0.000 0.474 220 E N -1.049 119.139 120.200 -0.019 0.000 2.508 220 E HA 0.093 4.443 4.350 -0.000 0.000 0.217 220 E C 0.838 177.442 176.600 0.007 0.000 0.896 220 E CA 0.560 56.965 56.400 0.009 0.000 1.118 220 E CB 1.438 31.135 29.700 -0.005 0.000 1.133 220 E HN 0.325 nan 8.360 nan 0.000 0.526 221 G N 2.728 111.527 108.800 -0.002 0.000 2.155 221 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.257 221 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.257 221 G C 0.248 175.152 174.900 0.006 0.000 0.983 221 G CA 1.133 46.236 45.100 0.004 0.000 0.676 221 G HN 0.327 nan 8.290 nan 0.000 0.528 222 R N -1.921 118.581 120.500 0.003 0.000 2.741 222 R HA 0.787 5.127 4.340 -0.000 0.000 0.274 222 R C -0.392 175.915 176.300 0.010 0.000 1.029 222 R CA -1.182 54.924 56.100 0.010 0.000 0.880 222 R CB 0.413 30.718 30.300 0.009 0.000 1.264 222 R HN 0.157 nan 8.270 nan 0.000 0.465 223 L N 0.935 122.172 121.223 0.024 0.000 2.456 223 L HA 0.565 4.905 4.340 -0.000 0.000 0.257 223 L C -1.849 174.997 176.870 -0.039 0.000 1.162 223 L CA -2.091 52.768 54.840 0.032 0.000 0.808 223 L CB 0.694 42.801 42.059 0.079 0.000 1.136 223 L HN 0.497 nan 8.230 nan 0.000 0.466 224 P HA 0.097 nan 4.420 nan 0.000 0.274 224 P C -0.383 176.838 177.300 -0.131 0.000 1.237 224 P CA -0.381 62.638 63.100 -0.135 0.000 0.793 224 P CB 0.684 32.249 31.700 -0.225 0.000 0.977 225 D N -0.099 120.247 120.400 -0.089 0.000 2.149 225 D HA 0.043 4.683 4.640 -0.000 0.000 0.201 225 D C 0.517 176.749 176.300 -0.114 0.000 0.972 225 D CA 1.395 55.347 54.000 -0.081 0.000 0.835 225 D CB 0.200 40.970 40.800 -0.050 0.000 0.966 225 D HN 0.438 nan 8.370 nan 0.000 0.476 226 A N 0.107 122.850 122.820 -0.128 0.000 2.547 226 A HA 0.507 4.827 4.320 -0.000 0.000 0.297 226 A C -0.867 176.621 177.584 -0.160 0.000 1.056 226 A CA -0.754 51.191 52.037 -0.153 0.000 0.688 226 A CB 1.694 20.636 19.000 -0.097 0.000 1.282 226 A HN -0.045 nan 8.150 nan 0.000 0.400 227 V N -0.329 119.468 119.914 -0.195 0.000 2.581 227 V HA 0.916 5.036 4.120 -0.000 0.000 0.303 227 V C -0.630 175.495 176.094 0.052 0.000 1.041 227 V CA -0.678 61.567 62.300 -0.092 0.000 0.907 227 V CB 1.079 32.824 31.823 -0.131 0.000 0.994 227 V HN 0.675 nan 8.190 nan 0.000 0.442 228 I N 3.880 124.515 120.570 0.108 0.000 2.499 228 I HA 0.883 5.053 4.170 -0.000 0.000 0.288 228 I C 0.035 176.226 176.117 0.123 0.000 1.048 228 I CA -0.564 60.814 61.300 0.131 0.000 1.062 228 I CB 1.956 40.016 38.000 0.101 0.000 1.238 228 I HN 1.047 nan 8.210 nan 0.000 0.426 229 A N 4.206 127.092 122.820 0.111 0.000 2.549 229 A HA 0.713 5.033 4.320 -0.000 0.000 0.297 229 A C -0.397 177.163 177.584 -0.040 0.000 1.061 229 A CA -0.725 51.307 52.037 -0.009 0.000 0.690 229 A CB 1.135 20.051 19.000 -0.140 0.000 1.287 229 A HN 0.948 nan 8.150 nan 0.000 0.402 230 C N 0.611 119.876 119.300 -0.057 0.000 2.656 230 C HA 0.740 5.200 4.460 -0.000 0.000 0.391 230 C C 0.132 175.031 174.990 -0.152 0.000 1.300 230 C CA -0.477 58.498 59.018 -0.071 0.000 2.302 230 C CB -0.272 27.436 27.740 -0.053 0.000 2.655 230 C HN 0.725 nan 8.230 nan 0.000 0.656 231 V N 4.012 123.834 119.914 -0.153 0.000 2.398 231 V HA 0.541 4.661 4.120 -0.000 0.000 0.282 231 V C 0.879 176.872 176.094 -0.169 0.000 1.014 231 V CA 0.619 62.792 62.300 -0.212 0.000 0.838 231 V CB 0.626 32.304 31.823 -0.242 0.000 1.018 231 V HN 1.286 nan 8.190 nan 0.000 0.432 232 G N 3.423 112.127 108.800 -0.160 0.000 2.655 232 G HA2 0.214 4.174 3.960 -0.000 0.000 0.217 232 G HA3 0.214 4.174 3.960 -0.000 0.000 0.217 232 G C 1.248 176.098 174.900 -0.083 0.000 1.279 232 G CA 0.925 45.953 45.100 -0.119 0.000 0.870 232 G HN 0.823 nan 8.290 nan 0.000 0.560 233 G N -1.352 107.341 108.800 -0.180 0.000 2.833 233 G HA2 0.405 4.365 3.960 -0.000 0.000 0.210 233 G HA3 0.405 4.365 3.960 -0.000 0.000 0.210 233 G C 0.998 175.833 174.900 -0.107 0.000 1.139 233 G CA 0.801 45.802 45.100 -0.165 0.000 0.771 233 G HN 1.697 nan 8.290 nan 0.000 0.535 234 G N 0.065 108.780 108.800 -0.141 0.000 2.183 234 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.168 234 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.168 234 G C 1.420 176.343 174.900 0.039 0.000 1.008 234 G CA 0.956 45.996 45.100 -0.100 0.000 0.677 234 G HN 1.082 nan 8.290 nan 0.000 0.498 235 S N 1.191 116.875 115.700 -0.026 0.000 2.357 235 S HA -0.109 4.361 4.470 -0.000 0.000 0.221 235 S C 2.072 176.652 174.600 -0.034 0.000 1.031 235 S CA 1.843 60.056 58.200 0.022 0.000 0.982 235 S CB -0.565 62.683 63.200 0.080 0.000 0.853 235 S HN 1.083 nan 8.310 nan 0.000 0.458 236 N N 2.916 121.479 118.700 -0.228 0.000 2.188 236 N HA 0.017 4.757 4.740 -0.000 0.000 0.184 236 N C 1.779 177.101 175.510 -0.315 0.000 1.018 236 N CA 1.362 54.119 53.050 -0.488 0.000 0.858 236 N CB -0.680 37.164 38.487 -1.071 0.000 0.989 236 N HN 0.503 nan 8.380 nan 0.000 0.426 237 A N 0.511 123.118 122.820 -0.355 0.000 1.873 237 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 237 A C 2.265 179.441 177.584 -0.680 0.000 1.186 237 A CA 1.240 52.897 52.037 -0.635 0.000 0.616 237 A CB -0.861 17.716 19.000 -0.705 0.000 0.823 237 A HN 0.361 nan 8.150 nan 0.000 0.442 238 I N 0.115 120.556 120.570 -0.216 0.000 2.394 238 I HA -0.071 4.099 4.170 -0.000 0.000 0.251 238 I C 2.337 178.447 176.117 -0.011 0.000 1.136 238 I CA 1.256 62.485 61.300 -0.117 0.000 1.425 238 I CB -0.494 37.429 38.000 -0.128 0.000 1.079 238 I HN 0.256 nan 8.210 nan 0.000 0.425 239 G N 0.059 108.852 108.800 -0.012 0.000 2.440 239 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 239 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 239 G C 1.624 176.576 174.900 0.088 0.000 1.154 239 G CA 1.153 46.287 45.100 0.056 0.000 0.767 239 G HN 0.367 nan 8.290 nan 0.000 0.552 240 M N -0.105 119.532 119.600 0.062 0.000 2.099 240 M HA 0.197 4.677 4.480 -0.000 0.000 0.262 240 M C 2.019 178.594 176.300 0.459 0.000 1.067 240 M CA 1.046 56.473 55.300 0.212 0.000 1.124 240 M CB -0.503 32.191 32.600 0.156 0.000 1.353 240 M HN 0.110 nan 8.290 nan 0.000 0.410 241 F N 0.451 120.518 119.950 0.195 0.000 2.186 241 F HA 0.089 4.616 4.527 -0.000 0.000 0.299 241 F C 2.547 178.467 175.800 0.198 0.000 1.090 241 F CA 0.739 58.867 58.000 0.214 0.000 1.307 241 F CB -1.972 37.111 39.000 0.137 0.000 1.019 241 F HN 0.273 nan 8.300 nan 0.000 0.489 242 A N 0.158 123.166 122.820 0.314 0.000 1.884 242 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 242 A C 1.971 179.616 177.584 0.103 0.000 1.197 242 A CA 2.392 54.538 52.037 0.182 0.000 0.637 242 A CB -1.228 17.849 19.000 0.128 0.000 0.827 242 A HN 0.316 nan 8.150 nan 0.000 0.450 243 D N -2.223 118.172 120.400 -0.009 0.000 2.348 243 D HA -0.009 4.631 4.640 -0.000 0.000 0.216 243 D C 0.987 177.112 176.300 -0.291 0.000 0.970 243 D CA 0.691 54.575 54.000 -0.193 0.000 0.889 243 D CB -0.147 40.445 40.800 -0.347 0.000 0.912 243 D HN 0.451 nan 8.370 nan 0.000 0.524 244 F N -0.588 119.404 119.950 0.070 0.000 2.721 244 F HA 0.304 4.831 4.527 -0.000 0.000 0.301 244 F C 1.812 177.621 175.800 0.015 0.000 1.096 244 F CA -0.217 57.803 58.000 0.033 0.000 1.308 244 F CB -0.084 38.926 39.000 0.017 0.000 1.086 244 F HN -0.048 nan 8.300 nan 0.000 0.587 245 I N 0.544 121.222 120.570 0.180 0.000 2.194 245 I HA -0.366 3.804 4.170 -0.000 0.000 0.246 245 I C 1.540 177.711 176.117 0.091 0.000 1.093 245 I CA 1.394 62.765 61.300 0.119 0.000 1.355 245 I CB -0.309 37.769 38.000 0.130 0.000 1.046 245 I HN 0.136 nan 8.210 nan 0.000 0.413 246 N N 0.226 118.977 118.700 0.086 0.000 2.461 246 N HA -0.023 4.717 4.740 -0.000 0.000 0.188 246 N C -0.226 175.324 175.510 0.066 0.000 1.134 246 N CA 0.607 53.698 53.050 0.067 0.000 0.878 246 N CB -0.126 38.394 38.487 0.055 0.000 0.972 246 N HN 0.300 nan 8.380 nan 0.000 0.456 247 D N 0.529 120.986 120.400 0.096 0.000 2.494 247 D HA 0.046 4.686 4.640 -0.000 0.000 0.217 247 D C 1.102 177.441 176.300 0.065 0.000 1.153 247 D CA 0.071 54.130 54.000 0.098 0.000 0.954 247 D CB 0.732 41.639 40.800 0.179 0.000 1.034 247 D HN 0.230 nan 8.370 nan 0.000 0.518 248 T N -1.882 112.694 114.554 0.036 0.000 2.929 248 T HA -0.212 4.138 4.350 -0.000 0.000 0.271 248 T C 1.937 176.631 174.700 -0.009 0.000 1.085 248 T CA 1.149 63.255 62.100 0.010 0.000 1.125 248 T CB -0.060 68.813 68.868 0.009 0.000 0.874 248 T HN 0.251 nan 8.240 nan 0.000 0.494 249 S N 0.543 116.242 115.700 -0.002 0.000 2.515 249 S HA 0.096 4.566 4.470 -0.000 0.000 0.231 249 S C 0.668 175.240 174.600 -0.046 0.000 0.987 249 S CA -0.277 57.912 58.200 -0.018 0.000 0.936 249 S CB -0.637 62.559 63.200 -0.007 0.000 0.766 249 S HN 0.382 nan 8.310 nan 0.000 0.528 250 V N 2.531 122.412 119.914 -0.055 0.000 2.348 250 V HA 0.601 4.721 4.120 -0.000 0.000 0.270 250 V C 1.091 177.086 176.094 -0.164 0.000 1.037 250 V CA -0.505 61.718 62.300 -0.128 0.000 0.872 250 V CB 0.396 32.120 31.823 -0.166 0.000 1.002 250 V HN 0.443 nan 8.190 nan 0.000 0.464 251 G N 5.207 113.901 108.800 -0.177 0.000 2.491 251 G HA2 0.471 4.431 3.960 -0.000 0.000 0.242 251 G HA3 0.471 4.431 3.960 -0.000 0.000 0.242 251 G C -0.576 174.134 174.900 -0.317 0.000 1.266 251 G CA -0.390 44.587 45.100 -0.206 0.000 0.844 251 G HN 0.645 nan 8.290 nan 0.000 0.571 252 L N 2.412 123.370 121.223 -0.442 0.000 2.342 252 L HA 0.452 4.792 4.340 -0.000 0.000 0.276 252 L C -0.389 176.077 176.870 -0.672 0.000 0.997 252 L CA -0.446 53.896 54.840 -0.830 0.000 0.838 252 L CB 1.561 42.839 42.059 -1.301 0.000 1.224 252 L HN 0.320 nan 8.230 nan 0.000 0.416 253 I N 2.469 122.822 120.570 -0.361 0.000 2.389 253 I HA 0.517 4.687 4.170 -0.000 0.000 0.288 253 I C 0.503 176.623 176.117 0.005 0.000 0.999 253 I CA -0.397 60.770 61.300 -0.221 0.000 1.129 253 I CB 1.984 39.919 38.000 -0.109 0.000 1.288 253 I HN 0.605 nan 8.210 nan 0.000 0.444 254 G N 5.349 114.024 108.800 -0.207 0.000 2.379 254 G HA2 0.619 4.578 3.960 -0.000 0.000 0.327 254 G HA3 0.619 4.578 3.960 -0.000 0.000 0.327 254 G C -0.952 173.965 174.900 0.028 0.000 1.145 254 G CA -0.387 44.733 45.100 0.032 0.000 0.905 254 G HN 0.329 nan 8.290 nan 0.000 0.466 255 V N 2.505 122.433 119.914 0.024 0.000 2.350 255 V HA 0.316 4.436 4.120 -0.000 0.000 0.285 255 V C -0.045 176.053 176.094 0.006 0.000 1.014 255 V CA -0.761 61.541 62.300 0.003 0.000 0.831 255 V CB 1.083 32.921 31.823 0.025 0.000 1.000 255 V HN 0.794 nan 8.190 nan 0.000 0.433 256 E N 6.359 126.572 120.200 0.022 0.000 2.283 256 E HA 0.372 4.722 4.350 -0.000 0.000 0.271 256 E C -2.495 174.108 176.600 0.005 0.000 1.031 256 E CA -1.982 54.412 56.400 -0.010 0.000 0.868 256 E CB 1.500 31.212 29.700 0.019 0.000 1.094 256 E HN 0.420 nan 8.360 nan 0.000 0.401 257 P HA 0.028 nan 4.420 nan 0.000 0.276 257 P C 0.032 177.384 177.300 0.086 0.000 1.235 257 P CA -0.012 63.073 63.100 -0.025 0.000 0.772 257 P CB 1.089 32.665 31.700 -0.206 0.000 0.871 258 G N 2.203 111.086 108.800 0.138 0.000 2.939 258 G HA2 0.286 4.246 3.960 -0.000 0.000 0.210 258 G HA3 0.286 4.246 3.960 -0.000 0.000 0.210 258 G C 0.954 175.947 174.900 0.155 0.000 1.160 258 G CA 0.502 45.664 45.100 0.104 0.000 0.770 258 G HN 0.805 nan 8.290 nan 0.000 0.543 259 G N 0.806 109.689 108.800 0.137 0.000 2.622 259 G HA2 -0.396 3.563 3.960 -0.000 0.000 0.307 259 G HA3 -0.396 3.563 3.960 -0.000 0.000 0.307 259 G C 0.772 175.820 174.900 0.246 0.000 1.226 259 G CA 0.794 45.976 45.100 0.136 0.000 0.997 259 G HN 0.563 nan 8.290 nan 0.000 0.551 260 H N 1.872 121.154 119.070 0.354 0.000 2.547 260 H HA 0.423 4.979 4.556 -0.000 0.000 0.266 260 H C 1.293 176.688 175.328 0.111 0.000 0.988 260 H CA 0.529 56.684 56.048 0.180 0.000 1.147 260 H CB 0.119 29.924 29.762 0.072 0.000 1.365 260 H HN 1.402 nan 8.280 nan 0.000 0.589 261 G N -0.007 108.922 108.800 0.215 0.000 2.521 261 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.589 261 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.589 261 G C 0.120 175.063 174.900 0.072 0.000 1.501 261 G CA -0.742 44.423 45.100 0.109 0.000 0.887 261 G HN -0.007 nan 8.290 nan 0.000 0.654 262 I N 1.377 121.905 120.570 -0.070 0.000 2.264 262 I HA -0.135 4.035 4.170 -0.000 0.000 0.248 262 I C 2.815 178.886 176.117 -0.078 0.000 1.111 262 I CA 2.278 63.424 61.300 -0.257 0.000 1.382 262 I CB -0.746 36.880 38.000 -0.623 0.000 1.060 262 I HN 0.856 nan 8.210 nan 0.000 0.418 263 E N 1.027 121.202 120.200 -0.041 0.000 2.338 263 E HA -0.179 4.170 4.350 -0.000 0.000 0.197 263 E C 1.726 178.353 176.600 0.046 0.000 1.007 263 E CA 1.604 58.003 56.400 -0.001 0.000 0.849 263 E CB -0.913 28.784 29.700 -0.005 0.000 0.774 263 E HN 0.580 nan 8.360 nan 0.000 0.506 264 T N -2.989 111.614 114.554 0.081 0.000 3.088 264 T HA 0.243 4.593 4.350 -0.000 0.000 0.259 264 T C 1.659 176.421 174.700 0.104 0.000 1.122 264 T CA 0.947 63.100 62.100 0.090 0.000 1.095 264 T CB -0.282 68.656 68.868 0.117 0.000 0.930 264 T HN 0.376 nan 8.240 nan 0.000 0.508 265 G N 1.313 110.215 108.800 0.170 0.000 2.184 265 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.264 265 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.264 265 G C -0.082 174.822 174.900 0.008 0.000 0.975 265 G CA 0.264 45.440 45.100 0.126 0.000 0.642 265 G HN 0.651 nan 8.290 nan 0.000 0.536 266 E N 0.751 121.021 120.200 0.117 0.000 2.136 266 E HA 0.517 4.867 4.350 -0.000 0.000 0.246 266 E C 0.222 176.971 176.600 0.249 0.000 1.017 266 E CA -0.221 56.246 56.400 0.113 0.000 0.883 266 E CB 0.219 29.978 29.700 0.097 0.000 1.199 266 E HN 0.877 nan 8.360 nan 0.000 0.447 267 H N -1.684 117.466 119.070 0.134 0.000 2.918 267 H HA 0.620 5.176 4.556 -0.000 0.000 0.303 267 H C -0.155 175.182 175.328 0.015 0.000 1.380 267 H CA -1.268 54.820 56.048 0.066 0.000 1.134 267 H CB 1.034 30.820 29.762 0.040 0.000 1.842 267 H HN 0.175 nan 8.280 nan 0.000 0.533 268 G N -0.843 108.083 108.800 0.210 0.000 4.951 268 G HA2 0.543 4.503 3.960 -0.000 0.000 0.282 268 G HA3 0.543 4.503 3.960 -0.000 0.000 0.282 268 G C -0.541 174.459 174.900 0.166 0.000 1.301 268 G CA -0.043 45.117 45.100 0.100 0.000 0.975 268 G HN 0.871 nan 8.290 nan 0.000 0.589 269 A N 1.702 124.758 122.820 0.394 0.000 3.218 269 A HA 0.656 4.976 4.320 -0.000 0.000 0.321 269 A C -1.104 176.590 177.584 0.184 0.000 1.012 269 A CA -1.182 50.978 52.037 0.205 0.000 0.948 269 A CB 0.940 20.034 19.000 0.157 0.000 1.050 269 A HN 0.185 nan 8.150 nan 0.000 0.492 270 P HA -0.130 nan 4.420 nan 0.000 0.225 270 P C 1.561 178.840 177.300 -0.035 0.000 1.156 270 P CA 0.421 63.551 63.100 0.050 0.000 0.787 270 P CB 0.300 31.992 31.700 -0.012 0.000 0.802 271 L N -0.458 120.701 121.223 -0.107 0.000 2.017 271 L HA -0.113 4.226 4.340 -0.000 0.000 0.208 271 L C 2.185 178.938 176.870 -0.194 0.000 1.073 271 L CA 1.777 56.494 54.840 -0.205 0.000 0.745 271 L CB -0.229 41.619 42.059 -0.352 0.000 0.894 271 L HN -0.163 nan 8.230 nan 0.000 0.432 272 K N -1.679 118.587 120.400 -0.224 0.000 2.352 272 K HA 0.116 4.436 4.320 -0.000 0.000 0.194 272 K C 0.941 177.134 176.600 -0.678 0.000 1.038 272 K CA 0.645 56.673 56.287 -0.432 0.000 1.023 272 K CB 0.234 32.440 32.500 -0.490 0.000 0.840 272 K HN 0.469 nan 8.250 nan 0.000 0.519 273 H N -1.326 117.734 119.070 -0.017 0.000 3.230 273 H HA 0.286 4.842 4.556 -0.000 0.000 0.259 273 H C 0.825 176.197 175.328 0.073 0.000 1.195 273 H CA 0.059 56.109 56.048 0.004 0.000 1.112 273 H CB 1.071 30.772 29.762 -0.102 0.000 1.638 273 H HN 0.078 nan 8.280 nan 0.000 0.624 274 G N 0.572 109.437 108.800 0.109 0.000 2.890 274 G HA2 0.532 4.492 3.960 -0.000 0.000 0.189 274 G HA3 0.532 4.492 3.960 -0.000 0.000 0.189 274 G C -0.583 174.351 174.900 0.057 0.000 1.342 274 G CA -0.690 44.464 45.100 0.090 0.000 1.026 274 G HN 0.173 nan 8.290 nan 0.000 0.579 275 R N -1.199 119.333 120.500 0.053 0.000 2.566 275 R HA 0.426 4.766 4.340 -0.000 0.000 0.271 275 R C -1.118 175.228 176.300 0.077 0.000 1.071 275 R CA -0.617 55.519 56.100 0.061 0.000 0.915 275 R CB 1.874 32.204 30.300 0.050 0.000 1.228 275 R HN 0.408 nan 8.270 nan 0.000 0.449 276 V N 3.086 123.071 119.914 0.119 0.000 2.644 276 V HA 0.335 4.454 4.120 -0.000 0.000 0.305 276 V C 0.987 177.135 176.094 0.090 0.000 1.053 276 V CA 1.132 63.529 62.300 0.160 0.000 1.186 276 V CB 0.496 32.448 31.823 0.215 0.000 0.895 276 V HN 0.935 nan 8.190 nan 0.000 0.490 277 G N 3.795 112.646 108.800 0.084 0.000 2.788 277 G HA2 0.736 4.696 3.960 -0.000 0.000 0.293 277 G HA3 0.736 4.696 3.960 -0.000 0.000 0.293 277 G C -1.463 173.439 174.900 0.004 0.000 1.392 277 G CA -0.915 44.203 45.100 0.030 0.000 0.810 277 G HN 0.575 nan 8.290 nan 0.000 0.508 278 I N 0.812 121.352 120.570 -0.049 0.000 2.411 278 I HA 0.538 4.708 4.170 -0.000 0.000 0.284 278 I C -1.229 174.907 176.117 0.032 0.000 1.012 278 I CA -0.546 60.678 61.300 -0.127 0.000 1.119 278 I CB 1.531 39.313 38.000 -0.362 0.000 1.261 278 I HN 0.498 nan 8.210 nan 0.000 0.448 279 Y N 5.612 125.852 120.300 -0.101 0.000 2.741 279 Y HA 0.368 4.918 4.550 -0.000 0.000 0.339 279 Y C -0.402 175.491 175.900 -0.011 0.000 1.226 279 Y CA -1.576 56.405 58.100 -0.199 0.000 1.072 279 Y CB 1.078 39.257 38.460 -0.469 0.000 1.331 279 Y HN 0.484 nan 8.280 nan 0.000 0.453 280 F N 1.871 121.248 119.950 -0.955 0.000 3.057 280 F HA -0.157 4.370 4.527 -0.000 0.000 0.287 280 F C 1.351 177.055 175.800 -0.161 0.000 0.834 280 F CA 1.531 59.244 58.000 -0.479 0.000 1.147 280 F CB -1.510 37.446 39.000 -0.073 0.000 1.245 280 F HN 1.180 nan 8.300 nan 0.000 0.509 281 G N -0.069 108.721 108.800 -0.017 0.000 2.148 281 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 281 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 281 G C 0.035 175.101 174.900 0.276 0.000 0.981 281 G CA 0.456 45.647 45.100 0.151 0.000 0.670 281 G HN 0.951 nan 8.290 nan 0.000 0.528 282 M N -2.187 117.565 119.600 0.253 0.000 2.575 282 M HA 0.740 5.220 4.480 -0.000 0.000 0.284 282 M C -0.664 175.726 176.300 0.151 0.000 1.253 282 M CA -1.214 54.261 55.300 0.291 0.000 0.861 282 M CB 1.812 34.556 32.600 0.239 0.000 1.733 282 M HN -0.021 nan 8.290 nan 0.000 0.462 283 K N 1.772 122.279 120.400 0.179 0.000 2.267 283 K HA 0.776 5.096 4.320 -0.000 0.000 0.282 283 K C -1.464 175.331 176.600 0.325 0.000 1.078 283 K CA -0.042 56.322 56.287 0.129 0.000 0.903 283 K CB 0.762 33.372 32.500 0.183 0.000 1.111 283 K HN 0.840 nan 8.250 nan 0.000 0.475 284 A N 5.047 128.033 122.820 0.278 0.000 2.610 284 A HA 0.532 4.852 4.320 -0.000 0.000 0.291 284 A C -2.939 174.748 177.584 0.171 0.000 1.086 284 A CA -1.527 50.666 52.037 0.260 0.000 0.677 284 A CB 1.301 20.400 19.000 0.164 0.000 1.278 284 A HN 0.526 nan 8.150 nan 0.000 0.414 285 P HA 0.339 nan 4.420 nan 0.000 0.267 285 P C -0.559 176.755 177.300 0.024 0.000 1.205 285 P CA 0.571 63.687 63.100 0.027 0.000 0.765 285 P CB 0.271 31.921 31.700 -0.083 0.000 0.828 286 M N 1.037 120.661 119.600 0.039 0.000 2.593 286 M HA 0.558 5.038 4.480 -0.000 0.000 0.290 286 M C -0.655 175.655 176.300 0.016 0.000 1.244 286 M CA -1.187 54.127 55.300 0.022 0.000 0.857 286 M CB 1.914 34.548 32.600 0.057 0.000 1.738 286 M HN 0.003 nan 8.290 nan 0.000 0.461 287 M N 2.897 122.493 119.600 -0.007 0.000 2.143 287 M HA 0.297 4.777 4.480 -0.000 0.000 0.348 287 M C -0.612 175.673 176.300 -0.026 0.000 1.375 287 M CA 0.269 55.563 55.300 -0.009 0.000 1.124 287 M CB 0.457 33.024 32.600 -0.054 0.000 1.669 287 M HN 0.634 nan 8.290 nan 0.000 0.469 288 Q N 1.497 121.288 119.800 -0.015 0.000 2.418 288 Q HA 0.588 4.928 4.340 -0.000 0.000 0.282 288 Q C -0.716 175.271 176.000 -0.021 0.000 1.044 288 Q CA -1.191 54.593 55.803 -0.032 0.000 0.813 288 Q CB 1.299 30.018 28.738 -0.032 0.000 1.428 288 Q HN 0.645 nan 8.270 nan 0.000 0.402 289 T N -1.633 112.902 114.554 -0.033 0.000 2.748 289 T HA 0.378 4.727 4.350 -0.000 0.000 0.304 289 T C 1.342 176.033 174.700 -0.015 0.000 1.041 289 T CA 0.060 62.147 62.100 -0.022 0.000 1.033 289 T CB 0.854 69.704 68.868 -0.030 0.000 0.995 289 T HN 0.800 nan 8.240 nan 0.000 0.536 290 A N 0.668 123.483 122.820 -0.007 0.000 1.986 290 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 290 A C 1.903 179.481 177.584 -0.010 0.000 1.171 290 A CA 1.870 53.905 52.037 -0.004 0.000 0.640 290 A CB -0.977 18.022 19.000 -0.001 0.000 0.811 290 A HN 0.877 nan 8.150 nan 0.000 0.451 291 D N -1.737 118.652 120.400 -0.018 0.000 2.355 291 D HA 0.270 4.910 4.640 -0.000 0.000 0.218 291 D C 1.359 177.640 176.300 -0.031 0.000 1.004 291 D CA 1.191 55.178 54.000 -0.023 0.000 0.880 291 D CB 0.014 40.798 40.800 -0.026 0.000 0.911 291 D HN 0.620 nan 8.370 nan 0.000 0.528 292 G N 0.567 109.345 108.800 -0.036 0.000 2.132 292 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.228 292 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.228 292 G C 0.093 174.945 174.900 -0.081 0.000 1.000 292 G CA -0.296 44.774 45.100 -0.050 0.000 0.693 292 G HN 0.170 nan 8.290 nan 0.000 0.515 293 Q N 0.095 119.845 119.800 -0.083 0.000 2.299 293 Q HA 0.451 4.791 4.340 -0.000 0.000 0.246 293 Q C 0.926 176.846 176.000 -0.133 0.000 0.935 293 Q CA -0.472 55.260 55.803 -0.117 0.000 0.887 293 Q CB 1.236 29.918 28.738 -0.094 0.000 1.223 293 Q HN 0.361 nan 8.270 nan 0.000 0.439 294 I N 2.128 122.576 120.570 -0.203 0.000 2.471 294 I HA 0.058 4.228 4.170 -0.000 0.000 0.286 294 I C 1.048 177.091 176.117 -0.122 0.000 1.079 294 I CA 0.082 61.267 61.300 -0.192 0.000 1.398 294 I CB -0.071 37.727 38.000 -0.337 0.000 1.403 294 I HN 0.378 nan 8.210 nan 0.000 0.530 295 E N 5.429 125.579 120.200 -0.083 0.000 2.371 295 E HA 0.192 4.542 4.350 -0.000 0.000 0.257 295 E C -0.209 176.359 176.600 -0.052 0.000 1.134 295 E CA -0.454 55.907 56.400 -0.065 0.000 0.919 295 E CB 0.977 30.636 29.700 -0.067 0.000 1.025 295 E HN 0.458 nan 8.360 nan 0.000 0.438 296 E N 0.899 121.076 120.200 -0.038 0.000 2.259 296 E HA 0.158 4.508 4.350 -0.000 0.000 0.281 296 E C -0.105 176.476 176.600 -0.032 0.000 1.027 296 E CA -0.325 56.067 56.400 -0.013 0.000 0.838 296 E CB 1.029 30.735 29.700 0.009 0.000 1.066 296 E HN 0.397 nan 8.360 nan 0.000 0.401 297 S N 2.573 118.258 115.700 -0.024 0.000 2.681 297 S HA 0.378 4.848 4.470 -0.000 0.000 0.270 297 S C -0.715 173.912 174.600 0.045 0.000 1.209 297 S CA -0.658 57.515 58.200 -0.045 0.000 0.988 297 S CB 0.715 63.879 63.200 -0.060 0.000 1.006 297 S HN 0.570 nan 8.310 nan 0.000 0.558 298 Y N -0.249 119.994 120.300 -0.096 0.000 2.441 298 Y HA 0.624 5.174 4.550 -0.000 0.000 0.334 298 Y C -0.771 175.082 175.900 -0.079 0.000 1.061 298 Y CA -0.456 57.590 58.100 -0.090 0.000 1.032 298 Y CB 1.791 40.172 38.460 -0.132 0.000 1.266 298 Y HN 0.944 nan 8.280 nan 0.000 0.441 299 S N 5.930 120.891 115.700 -1.232 0.000 2.556 299 S HA 0.381 4.850 4.470 -0.000 0.000 0.271 299 S C 0.421 174.394 174.600 -1.046 0.000 1.135 299 S CA -0.669 56.879 58.200 -1.087 0.000 0.858 299 S CB 1.199 64.138 63.200 -0.435 0.000 1.114 299 S HN 0.974 nan 8.310 nan 0.000 0.468 300 I N 2.909 123.137 120.570 -0.571 0.000 2.335 300 I HA -0.079 4.091 4.170 -0.000 0.000 0.251 300 I C 0.700 176.763 176.117 -0.091 0.000 1.129 300 I CA 1.287 62.500 61.300 -0.144 0.000 1.402 300 I CB -0.086 37.921 38.000 0.013 0.000 1.069 300 I HN 0.678 nan 8.210 nan 0.000 0.424 301 S N 0.127 115.769 115.700 -0.098 0.000 2.457 301 S HA 0.557 5.027 4.470 -0.000 0.000 0.289 301 S C 0.880 175.422 174.600 -0.097 0.000 1.163 301 S CA -0.265 57.901 58.200 -0.056 0.000 1.078 301 S CB 1.788 64.985 63.200 -0.004 0.000 0.987 301 S HN 0.279 nan 8.310 nan 0.000 0.482 302 A N 3.702 126.490 122.820 -0.053 0.000 1.972 302 A HA 0.149 4.469 4.320 -0.000 0.000 0.219 302 A C 2.039 179.591 177.584 -0.053 0.000 1.169 302 A CA 1.452 53.464 52.037 -0.042 0.000 0.635 302 A CB -1.342 17.651 19.000 -0.012 0.000 0.810 302 A HN 1.101 nan 8.150 nan 0.000 0.446 303 G N -0.850 107.915 108.800 -0.058 0.000 2.484 303 G HA2 0.075 4.034 3.960 -0.000 0.000 0.218 303 G HA3 0.075 4.034 3.960 -0.000 0.000 0.218 303 G C 1.254 176.093 174.900 -0.102 0.000 1.130 303 G CA 0.756 45.813 45.100 -0.071 0.000 0.784 303 G HN 0.449 nan 8.290 nan 0.000 0.543 304 L N -0.001 121.146 121.223 -0.127 0.000 2.693 304 L HA 0.223 4.563 4.340 -0.000 0.000 0.235 304 L C 0.444 177.261 176.870 -0.088 0.000 1.127 304 L CA -0.154 54.597 54.840 -0.147 0.000 0.914 304 L CB 0.414 42.301 42.059 -0.287 0.000 1.193 304 L HN -0.031 nan 8.230 nan 0.000 0.502 305 D N 1.250 121.606 120.400 -0.075 0.000 2.545 305 D HA 0.095 4.735 4.640 -0.000 0.000 0.227 305 D C -1.133 175.221 176.300 0.089 0.000 1.150 305 D CA 0.163 54.135 54.000 -0.047 0.000 1.046 305 D CB -0.168 40.587 40.800 -0.075 0.000 1.098 305 D HN -0.047 nan 8.370 nan 0.000 0.502 306 F N 3.524 123.407 119.950 -0.111 0.000 2.605 306 F HA 0.338 4.864 4.527 -0.000 0.000 0.320 306 F C -2.280 173.468 175.800 -0.086 0.000 1.159 306 F CA -2.019 55.910 58.000 -0.118 0.000 0.999 306 F CB 2.165 41.049 39.000 -0.194 0.000 1.258 306 F HN -0.089 nan 8.300 nan 0.000 0.464 307 P HA 0.125 nan 4.420 nan 0.000 0.255 307 P C -0.247 176.804 177.300 -0.415 0.000 1.357 307 P CA 0.614 63.508 63.100 -0.343 0.000 0.839 307 P CB 0.644 32.245 31.700 -0.164 0.000 1.356 308 S N -1.462 113.737 115.700 -0.834 0.000 2.903 308 S HA 0.720 5.190 4.470 -0.000 0.000 0.314 308 S C -1.482 173.032 174.600 -0.142 0.000 1.177 308 S CA -0.639 57.297 58.200 -0.441 0.000 0.859 308 S CB 1.588 64.575 63.200 -0.354 0.000 1.265 308 S HN -0.103 nan 8.310 nan 0.000 0.584 309 V N 0.166 120.087 119.914 0.012 0.000 3.167 309 V HA 0.704 4.824 4.120 -0.000 0.000 0.293 309 V C 0.016 176.129 176.094 0.032 0.000 1.379 309 V CA 0.065 62.379 62.300 0.024 0.000 1.019 309 V CB 1.478 33.234 31.823 -0.112 0.000 1.115 309 V HN 1.156 nan 8.190 nan 0.000 0.442 310 G N 4.025 112.846 108.800 0.035 0.000 2.483 310 G HA2 0.449 4.409 3.960 -0.000 0.000 0.248 310 G HA3 0.449 4.409 3.960 -0.000 0.000 0.248 310 G C -1.475 173.402 174.900 -0.038 0.000 1.248 310 G CA -0.391 44.726 45.100 0.028 0.000 0.838 310 G HN 0.656 nan 8.290 nan 0.000 0.566 311 P HA -0.161 nan 4.420 nan 0.000 0.218 311 P C 1.413 178.606 177.300 -0.178 0.000 1.149 311 P CA 1.042 64.141 63.100 -0.003 0.000 0.817 311 P CB 0.280 32.118 31.700 0.230 0.000 0.785 312 Q N -1.057 118.396 119.800 -0.578 0.000 2.119 312 Q HA -0.181 4.159 4.340 -0.000 0.000 0.201 312 Q C 2.297 178.124 176.000 -0.289 0.000 0.972 312 Q CA 1.169 56.528 55.803 -0.740 0.000 0.847 312 Q CB -0.267 27.792 28.738 -1.132 0.000 0.903 312 Q HN 0.367 nan 8.270 nan 0.000 0.433 313 H N -0.651 118.324 119.070 -0.158 0.000 2.357 313 H HA -0.034 4.522 4.556 -0.000 0.000 0.301 313 H C 1.986 177.133 175.328 -0.301 0.000 1.082 313 H CA 1.274 57.256 56.048 -0.110 0.000 1.342 313 H CB -0.164 29.471 29.762 -0.212 0.000 1.389 313 H HN 0.420 nan 8.280 nan 0.000 0.511 314 A N 0.989 123.615 122.820 -0.324 0.000 1.940 314 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 314 A C 2.304 179.636 177.584 -0.421 0.000 1.176 314 A CA 1.767 53.400 52.037 -0.674 0.000 0.631 314 A CB -0.982 17.204 19.000 -1.355 0.000 0.814 314 A HN 0.481 nan 8.150 nan 0.000 0.446 315 Y N 0.320 120.532 120.300 -0.145 0.000 2.184 315 Y HA -0.057 4.493 4.550 -0.000 0.000 0.290 315 Y C 1.930 177.931 175.900 0.169 0.000 1.129 315 Y CA 1.611 59.850 58.100 0.233 0.000 1.144 315 Y CB -0.379 38.302 38.460 0.368 0.000 0.995 315 Y HN 0.193 nan 8.280 nan 0.000 0.513 316 L N 0.397 121.614 121.223 -0.011 0.000 2.131 316 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 316 L C 2.273 179.160 176.870 0.028 0.000 1.092 316 L CA 1.738 56.554 54.840 -0.040 0.000 0.759 316 L CB -0.721 41.428 42.059 0.151 0.000 0.903 316 L HN 0.301 nan 8.230 nan 0.000 0.435 317 N N 0.013 118.792 118.700 0.132 0.000 2.106 317 N HA -0.200 4.540 4.740 -0.000 0.000 0.188 317 N C 2.060 177.594 175.510 0.040 0.000 1.029 317 N CA 1.715 54.858 53.050 0.154 0.000 0.848 317 N CB -0.095 38.432 38.487 0.067 0.000 1.007 317 N HN 0.319 nan 8.380 nan 0.000 0.423 318 S N 0.456 116.169 115.700 0.022 0.000 2.399 318 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 318 S C 2.005 176.603 174.600 -0.004 0.000 1.022 318 S CA 1.263 59.504 58.200 0.068 0.000 0.983 318 S CB -0.961 62.383 63.200 0.239 0.000 0.803 318 S HN 0.593 nan 8.310 nan 0.000 0.480 319 I N -2.441 118.057 120.570 -0.119 0.000 3.684 319 I HA 0.495 4.665 4.170 -0.000 0.000 0.304 319 I C 1.557 177.631 176.117 -0.072 0.000 1.278 319 I CA 0.341 61.566 61.300 -0.125 0.000 1.272 319 I CB -0.637 37.206 38.000 -0.261 0.000 1.029 319 I HN 0.423 nan 8.210 nan 0.000 0.458 320 G N 2.344 111.114 108.800 -0.049 0.000 2.157 320 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.248 320 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.248 320 G C 0.971 175.842 174.900 -0.049 0.000 0.979 320 G CA 0.560 45.642 45.100 -0.031 0.000 0.650 320 G HN 0.504 nan 8.290 nan 0.000 0.529 321 R N 0.820 121.280 120.500 -0.065 0.000 2.075 321 R HA 0.550 4.890 4.340 -0.000 0.000 0.226 321 R C 1.434 177.662 176.300 -0.119 0.000 1.114 321 R CA 2.249 58.304 56.100 -0.075 0.000 0.972 321 R CB -0.300 29.963 30.300 -0.062 0.000 0.869 321 R HN 1.124 nan 8.270 nan 0.000 0.437 322 A N 0.086 122.845 122.820 -0.101 0.000 2.355 322 A HA 0.541 4.861 4.320 -0.000 0.000 0.324 322 A C -1.421 176.034 177.584 -0.216 0.000 1.117 322 A CA -0.849 51.044 52.037 -0.241 0.000 0.785 322 A CB 1.043 19.912 19.000 -0.219 0.000 1.254 322 A HN 0.308 nan 8.150 nan 0.000 0.453 323 D N 0.275 120.436 120.400 -0.399 0.000 2.248 323 D HA 0.528 5.167 4.640 -0.000 0.000 0.246 323 D C -1.497 174.480 176.300 -0.539 0.000 1.027 323 D CA 0.434 54.265 54.000 -0.281 0.000 0.853 323 D CB 1.510 42.208 40.800 -0.169 0.000 1.243 323 D HN 0.428 nan 8.370 nan 0.000 0.462 324 Y N -0.058 120.209 120.300 -0.054 0.000 2.409 324 Y HA 0.447 4.996 4.550 -0.000 0.000 0.343 324 Y C 0.473 176.310 175.900 -0.104 0.000 0.973 324 Y CA -0.903 57.155 58.100 -0.069 0.000 1.064 324 Y CB 1.920 40.345 38.460 -0.058 0.000 1.207 324 Y HN 0.137 nan 8.280 nan 0.000 0.452 325 V N -1.092 118.804 119.914 -0.031 0.000 3.167 325 V HA 0.948 5.067 4.120 -0.000 0.000 0.310 325 V C -0.565 175.512 176.094 -0.027 0.000 1.207 325 V CA -1.048 61.196 62.300 -0.092 0.000 1.059 325 V CB 1.688 33.289 31.823 -0.370 0.000 1.079 325 V HN 0.763 nan 8.190 nan 0.000 0.446 326 S N 0.842 116.554 115.700 0.021 0.000 2.599 326 S HA 0.892 5.362 4.470 -0.000 0.000 0.294 326 S C -1.081 173.579 174.600 0.100 0.000 1.094 326 S CA -0.757 57.484 58.200 0.068 0.000 0.931 326 S CB 1.960 65.208 63.200 0.080 0.000 1.093 326 S HN 0.878 nan 8.310 nan 0.000 0.488 327 I N 2.378 123.039 120.570 0.150 0.000 2.569 327 I HA 0.366 4.535 4.170 -0.000 0.000 0.290 327 I C 0.579 176.781 176.117 0.142 0.000 1.088 327 I CA -0.150 61.239 61.300 0.148 0.000 1.047 327 I CB 2.094 40.185 38.000 0.152 0.000 1.237 327 I HN 1.080 nan 8.210 nan 0.000 0.421 328 T N 0.713 115.310 114.554 0.072 0.000 2.816 328 T HA 0.204 4.554 4.350 -0.000 0.000 0.282 328 T C 0.897 175.611 174.700 0.024 0.000 0.993 328 T CA -0.407 61.741 62.100 0.081 0.000 0.994 328 T CB 1.148 70.064 68.868 0.081 0.000 1.025 328 T HN 0.442 nan 8.240 nan 0.000 0.529 329 D N 0.471 120.922 120.400 0.086 0.000 2.149 329 D HA -0.110 4.530 4.640 -0.000 0.000 0.194 329 D C 1.630 177.933 176.300 0.005 0.000 1.001 329 D CA 1.421 55.454 54.000 0.055 0.000 0.849 329 D CB -0.276 40.623 40.800 0.166 0.000 0.939 329 D HN 0.607 nan 8.370 nan 0.000 0.449 330 D N 0.045 120.468 120.400 0.039 0.000 2.183 330 D HA -0.061 4.579 4.640 -0.000 0.000 0.203 330 D C 1.918 178.216 176.300 -0.003 0.000 0.969 330 D CA 0.555 54.570 54.000 0.025 0.000 0.842 330 D CB -0.108 40.717 40.800 0.042 0.000 0.957 330 D HN 0.368 nan 8.370 nan 0.000 0.484 331 E N 0.525 120.714 120.200 -0.018 0.000 2.107 331 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 331 E C 2.067 178.623 176.600 -0.074 0.000 0.982 331 E CA 0.830 57.213 56.400 -0.029 0.000 0.809 331 E CB 0.030 29.723 29.700 -0.012 0.000 0.756 331 E HN 0.157 nan 8.360 nan 0.000 0.459 332 A N 1.133 123.837 122.820 -0.193 0.000 1.902 332 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 332 A C 2.171 179.713 177.584 -0.069 0.000 1.181 332 A CA 1.004 52.877 52.037 -0.273 0.000 0.623 332 A CB -0.616 17.926 19.000 -0.763 0.000 0.818 332 A HN 0.133 nan 8.150 nan 0.000 0.443 333 L N -0.557 120.635 121.223 -0.052 0.000 2.083 333 L HA -0.195 4.144 4.340 -0.000 0.000 0.209 333 L C 2.768 179.692 176.870 0.090 0.000 1.083 333 L CA 1.683 56.525 54.840 0.002 0.000 0.752 333 L CB -0.377 41.665 42.059 -0.029 0.000 0.899 333 L HN 0.503 nan 8.230 nan 0.000 0.433 334 E N 0.589 120.822 120.200 0.055 0.000 2.072 334 E HA -0.211 4.138 4.350 -0.000 0.000 0.191 334 E C 2.140 178.793 176.600 0.088 0.000 0.985 334 E CA 1.376 57.816 56.400 0.068 0.000 0.801 334 E CB 0.096 29.819 29.700 0.038 0.000 0.750 334 E HN 0.424 nan 8.360 nan 0.000 0.452 335 A N 0.655 123.519 122.820 0.073 0.000 1.933 335 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 335 A C 2.106 179.755 177.584 0.108 0.000 1.175 335 A CA 1.260 53.340 52.037 0.070 0.000 0.628 335 A CB -0.957 18.070 19.000 0.045 0.000 0.814 335 A HN 0.423 nan 8.150 nan 0.000 0.444 336 F N 0.929 120.875 119.950 -0.007 0.000 2.069 336 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 336 F C 2.214 178.017 175.800 0.005 0.000 1.113 336 F CA 2.325 60.325 58.000 0.000 0.000 1.214 336 F CB -0.199 38.799 39.000 -0.003 0.000 0.978 336 F HN 0.107 nan 8.300 nan 0.000 0.474 337 K N -0.516 120.061 120.400 0.294 0.000 2.063 337 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 337 K C 2.020 178.642 176.600 0.036 0.000 1.048 337 K CA 1.983 58.364 56.287 0.158 0.000 0.928 337 K CB -0.698 31.901 32.500 0.165 0.000 0.713 337 K HN 0.299 nan 8.250 nan 0.000 0.442 338 T N 1.989 116.589 114.554 0.078 0.000 2.708 338 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 338 T C 1.793 176.543 174.700 0.084 0.000 1.037 338 T CA 1.056 63.240 62.100 0.139 0.000 1.146 338 T CB -0.208 68.728 68.868 0.113 0.000 0.865 338 T HN 0.058 nan 8.240 nan 0.000 0.435 339 L N 0.660 121.873 121.223 -0.017 0.000 2.056 339 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 339 L C 2.588 179.380 176.870 -0.131 0.000 1.078 339 L CA 1.451 56.251 54.840 -0.066 0.000 0.749 339 L CB -0.761 41.237 42.059 -0.101 0.000 0.901 339 L HN 0.344 nan 8.230 nan 0.000 0.433 340 C N -0.741 118.423 119.300 -0.225 0.000 2.413 340 C HA -0.187 4.273 4.460 -0.000 0.000 0.276 340 C C 2.934 177.815 174.990 -0.181 0.000 1.236 340 C CA 1.368 60.243 59.018 -0.238 0.000 1.735 340 C CB -1.043 26.526 27.740 -0.285 0.000 2.031 340 C HN 0.591 nan 8.230 nan 0.000 0.474 341 R N -0.846 119.522 120.500 -0.220 0.000 2.173 341 R HA -0.002 4.338 4.340 -0.000 0.000 0.208 341 R C 1.787 177.787 176.300 -0.500 0.000 1.035 341 R CA 1.114 56.990 56.100 -0.372 0.000 1.004 341 R CB -0.197 29.820 30.300 -0.472 0.000 0.917 341 R HN 0.638 nan 8.270 nan 0.000 0.462 342 H N -0.966 118.075 119.070 -0.048 0.000 2.885 342 H HA 0.231 4.787 4.556 -0.000 0.000 0.260 342 H C 0.610 175.909 175.328 -0.049 0.000 0.985 342 H CA 0.142 56.164 56.048 -0.043 0.000 1.210 342 H CB 1.165 30.904 29.762 -0.039 0.000 1.466 342 H HN 0.209 nan 8.280 nan 0.000 0.493 343 E N -0.009 120.201 120.200 0.017 0.000 2.572 343 E HA 0.142 4.491 4.350 -0.000 0.000 0.220 343 E C 1.071 177.646 176.600 -0.042 0.000 0.945 343 E CA 0.375 56.768 56.400 -0.012 0.000 1.070 343 E CB 1.200 30.889 29.700 -0.018 0.000 1.090 343 E HN 0.444 nan 8.360 nan 0.000 0.506 344 G N 2.432 111.191 108.800 -0.068 0.000 2.273 344 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.280 344 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.280 344 G C 0.151 175.004 174.900 -0.080 0.000 1.047 344 G CA 0.629 45.684 45.100 -0.076 0.000 0.869 344 G HN 0.233 nan 8.290 nan 0.000 0.502 345 I N -0.191 120.319 120.570 -0.100 0.000 2.465 345 I HA 0.466 4.635 4.170 -0.000 0.000 0.291 345 I C 0.334 176.342 176.117 -0.182 0.000 1.014 345 I CA -1.144 60.093 61.300 -0.105 0.000 1.093 345 I CB 1.911 39.867 38.000 -0.073 0.000 1.267 345 I HN -0.049 nan 8.210 nan 0.000 0.431 346 I N 8.211 128.668 120.570 -0.188 0.000 2.307 346 I HA 0.294 4.464 4.170 -0.000 0.000 0.287 346 I C -2.195 173.797 176.117 -0.209 0.000 1.054 346 I CA -1.684 59.429 61.300 -0.311 0.000 1.218 346 I CB 0.724 38.590 38.000 -0.223 0.000 1.398 346 I HN 0.253 nan 8.210 nan 0.000 0.475 347 P HA 0.273 nan 4.420 nan 0.000 0.284 347 P C -0.415 176.961 177.300 0.127 0.000 1.258 347 P CA -0.436 62.641 63.100 -0.039 0.000 0.824 347 P CB 1.272 32.957 31.700 -0.026 0.000 1.038 348 A N 2.338 125.239 122.820 0.134 0.000 2.507 348 A HA 0.061 4.381 4.320 -0.000 0.000 0.235 348 A C 1.692 179.414 177.584 0.229 0.000 1.070 348 A CA -0.141 51.998 52.037 0.170 0.000 0.768 348 A CB -0.719 18.346 19.000 0.108 0.000 1.011 348 A HN 0.641 nan 8.150 nan 0.000 0.502 349 L N 0.420 121.762 121.223 0.198 0.000 2.191 349 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 349 L C 2.273 179.298 176.870 0.258 0.000 1.103 349 L CA 1.442 56.394 54.840 0.186 0.000 0.769 349 L CB -0.439 41.660 42.059 0.066 0.000 0.908 349 L HN 0.839 nan 8.230 nan 0.000 0.438 350 E N -0.058 120.240 120.200 0.163 0.000 2.017 350 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 350 E C 2.300 178.993 176.600 0.156 0.000 0.997 350 E CA 1.672 58.133 56.400 0.101 0.000 0.804 350 E CB -0.312 29.400 29.700 0.019 0.000 0.757 350 E HN 0.284 nan 8.360 nan 0.000 0.448 351 S N 0.557 116.331 115.700 0.123 0.000 2.400 351 S HA -0.150 4.320 4.470 -0.000 0.000 0.232 351 S C 2.033 176.715 174.600 0.136 0.000 1.025 351 S CA 1.126 59.387 58.200 0.102 0.000 0.993 351 S CB -0.337 62.909 63.200 0.077 0.000 0.808 351 S HN 0.115 nan 8.310 nan 0.000 0.478 352 S N 0.922 116.728 115.700 0.177 0.000 2.440 352 S HA -0.122 4.348 4.470 -0.000 0.000 0.238 352 S C 1.495 176.150 174.600 0.091 0.000 1.010 352 S CA 1.110 59.396 58.200 0.144 0.000 0.972 352 S CB -0.336 62.977 63.200 0.189 0.000 0.774 352 S HN 0.606 nan 8.310 nan 0.000 0.501 353 H N 1.397 120.503 119.070 0.061 0.000 2.363 353 H HA 0.185 4.741 4.556 -0.000 0.000 0.301 353 H C 2.346 177.717 175.328 0.071 0.000 1.074 353 H CA 1.251 57.332 56.048 0.056 0.000 1.354 353 H CB -0.494 29.285 29.762 0.028 0.000 1.397 353 H HN 0.397 nan 8.280 nan 0.000 0.516 354 A N 0.798 123.730 122.820 0.186 0.000 1.845 354 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 354 A C 2.287 179.942 177.584 0.119 0.000 1.195 354 A CA 1.600 53.716 52.037 0.131 0.000 0.616 354 A CB -0.963 18.087 19.000 0.083 0.000 0.832 354 A HN 0.342 nan 8.150 nan 0.000 0.443 355 L N -0.004 121.273 121.223 0.090 0.000 2.021 355 L HA -0.197 4.142 4.340 -0.000 0.000 0.215 355 L C 2.671 179.572 176.870 0.053 0.000 1.074 355 L CA 2.492 57.369 54.840 0.061 0.000 0.760 355 L CB -0.888 41.199 42.059 0.046 0.000 0.889 355 L HN 0.389 nan 8.230 nan 0.000 0.433 356 A N -1.560 121.295 122.820 0.059 0.000 1.908 356 A HA -0.327 3.993 4.320 -0.000 0.000 0.218 356 A C 2.298 179.911 177.584 0.049 0.000 1.181 356 A CA 1.975 54.034 52.037 0.038 0.000 0.627 356 A CB -1.077 17.930 19.000 0.012 0.000 0.818 356 A HN 0.739 nan 8.150 nan 0.000 0.445 357 H N -0.333 118.750 119.070 0.022 0.000 2.389 357 H HA 0.117 4.673 4.556 -0.000 0.000 0.299 357 H C 2.203 177.536 175.328 0.009 0.000 1.081 357 H CA 1.601 57.661 56.048 0.020 0.000 1.345 357 H CB -0.222 29.560 29.762 0.032 0.000 1.393 357 H HN 0.404 nan 8.280 nan 0.000 0.520 358 A N 0.527 123.350 122.820 0.005 0.000 1.908 358 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 358 A C 2.433 179.965 177.584 -0.086 0.000 1.181 358 A CA 1.639 53.653 52.037 -0.039 0.000 0.627 358 A CB -0.901 18.107 19.000 0.014 0.000 0.818 358 A HN 0.481 nan 8.150 nan 0.000 0.445 359 L N -0.841 120.343 121.223 -0.065 0.000 2.141 359 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 359 L C 2.595 179.406 176.870 -0.098 0.000 1.094 359 L CA 1.711 56.511 54.840 -0.066 0.000 0.763 359 L CB -0.380 41.656 42.059 -0.038 0.000 0.908 359 L HN 0.487 nan 8.230 nan 0.000 0.437 360 K N 0.536 120.845 120.400 -0.151 0.000 2.057 360 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 360 K C 2.196 178.675 176.600 -0.201 0.000 1.050 360 K CA 1.247 57.425 56.287 -0.181 0.000 0.935 360 K CB -0.015 32.344 32.500 -0.235 0.000 0.715 360 K HN 0.180 nan 8.250 nan 0.000 0.439 361 M N 0.489 119.926 119.600 -0.271 0.000 2.149 361 M HA -0.200 4.280 4.480 -0.000 0.000 0.261 361 M C 2.427 178.664 176.300 -0.105 0.000 1.064 361 M CA 1.727 56.917 55.300 -0.183 0.000 1.102 361 M CB -0.237 32.268 32.600 -0.159 0.000 1.369 361 M HN 0.333 nan 8.290 nan 0.000 0.408 362 M N 0.198 119.742 119.600 -0.094 0.000 2.077 362 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 362 M C 2.108 178.371 176.300 -0.062 0.000 1.070 362 M CA 1.883 57.142 55.300 -0.068 0.000 1.125 362 M CB -0.092 32.471 32.600 -0.063 0.000 1.339 362 M HN 0.059 nan 8.290 nan 0.000 0.409 363 R N -0.078 120.382 120.500 -0.067 0.000 2.115 363 R HA -0.059 4.281 4.340 -0.000 0.000 0.226 363 R C 2.006 178.278 176.300 -0.047 0.000 1.100 363 R CA 1.496 57.564 56.100 -0.054 0.000 0.980 363 R CB -0.251 30.018 30.300 -0.052 0.000 0.875 363 R HN 0.562 nan 8.270 nan 0.000 0.445 364 E N 0.513 120.681 120.200 -0.054 0.000 2.150 364 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 364 E C 0.240 176.819 176.600 -0.035 0.000 0.985 364 E CA 0.865 57.239 56.400 -0.043 0.000 0.814 364 E CB 0.275 29.946 29.700 -0.049 0.000 0.752 364 E HN 0.345 nan 8.360 nan 0.000 0.466 365 Q N -0.173 119.603 119.800 -0.039 0.000 3.230 365 Q HA 0.127 4.467 4.340 -0.000 0.000 0.303 365 Q C -2.184 173.797 176.000 -0.032 0.000 0.884 365 Q CA -1.165 54.619 55.803 -0.032 0.000 0.859 365 Q CB 1.407 30.127 28.738 -0.030 0.000 1.432 365 Q HN 0.094 nan 8.270 nan 0.000 0.403 366 P HA -0.122 nan 4.420 nan 0.000 0.226 366 P C 0.343 177.626 177.300 -0.028 0.000 1.153 366 P CA 1.033 64.114 63.100 -0.033 0.000 0.777 366 P CB 0.542 32.222 31.700 -0.032 0.000 0.794 367 E N -0.298 119.888 120.200 -0.024 0.000 2.501 367 E HA 0.081 4.431 4.350 -0.000 0.000 0.201 367 E C 0.590 177.179 176.600 -0.019 0.000 1.016 367 E CA -0.172 56.216 56.400 -0.020 0.000 0.920 367 E CB 0.250 29.939 29.700 -0.017 0.000 1.023 367 E HN 0.341 nan 8.360 nan 0.000 0.474 368 K N 2.150 122.538 120.400 -0.021 0.000 2.312 368 K HA 0.052 4.371 4.320 -0.000 0.000 0.287 368 K C -0.109 176.479 176.600 -0.019 0.000 1.062 368 K CA -0.112 56.164 56.287 -0.020 0.000 0.934 368 K CB 0.616 33.103 32.500 -0.022 0.000 1.027 368 K HN -0.128 nan 8.250 nan 0.000 0.478 369 E N 4.976 125.167 120.200 -0.015 0.000 2.166 369 E HA -0.023 4.327 4.350 -0.000 0.000 0.279 369 E C -1.064 175.529 176.600 -0.012 0.000 1.095 369 E CA -0.155 56.238 56.400 -0.012 0.000 0.888 369 E CB 0.513 30.208 29.700 -0.008 0.000 1.041 369 E HN 0.556 nan 8.360 nan 0.000 0.414 370 Q N 3.689 123.482 119.800 -0.012 0.000 2.315 370 Q HA 0.415 4.755 4.340 -0.000 0.000 0.273 370 Q C -1.432 174.569 176.000 0.001 0.000 1.053 370 Q CA -1.107 54.689 55.803 -0.012 0.000 0.817 370 Q CB 1.612 30.338 28.738 -0.021 0.000 1.326 370 Q HN 0.414 nan 8.270 nan 0.000 0.423 371 L N 3.640 124.867 121.223 0.007 0.000 2.277 371 L HA 0.496 4.835 4.340 -0.000 0.000 0.284 371 L C -1.760 175.123 176.870 0.021 0.000 1.028 371 L CA -0.340 54.523 54.840 0.037 0.000 0.835 371 L CB 0.888 42.974 42.059 0.045 0.000 1.215 371 L HN 0.694 nan 8.230 nan 0.000 0.425 372 L N 5.484 126.733 121.223 0.044 0.000 2.334 372 L HA 0.714 5.053 4.340 -0.000 0.000 0.276 372 L C -0.743 176.169 176.870 0.070 0.000 1.014 372 L CA -1.116 53.738 54.840 0.024 0.000 0.815 372 L CB 2.050 44.117 42.059 0.013 0.000 1.268 372 L HN 0.218 nan 8.230 nan 0.000 0.428 373 V N 2.937 122.868 119.914 0.029 0.000 2.448 373 V HA 0.391 4.510 4.120 -0.000 0.000 0.295 373 V C -0.058 176.069 176.094 0.056 0.000 1.025 373 V CA -0.664 61.675 62.300 0.064 0.000 0.859 373 V CB 2.272 34.108 31.823 0.022 0.000 0.988 373 V HN 0.429 nan 8.190 nan 0.000 0.431 374 V N 3.831 123.789 119.914 0.072 0.000 2.427 374 V HA 0.334 4.453 4.120 -0.000 0.000 0.286 374 V C 0.321 176.453 176.094 0.063 0.000 1.034 374 V CA -0.686 61.653 62.300 0.065 0.000 0.893 374 V CB 1.758 33.615 31.823 0.057 0.000 0.982 374 V HN 0.887 nan 8.190 nan 0.000 0.452 375 N N 4.041 122.772 118.700 0.051 0.000 2.406 375 N HA 0.092 4.832 4.740 -0.000 0.000 0.265 375 N C -0.535 174.986 175.510 0.017 0.000 1.203 375 N CA -0.157 52.910 53.050 0.028 0.000 0.945 375 N CB 0.447 38.926 38.487 -0.013 0.000 1.165 375 N HN 0.550 nan 8.380 nan 0.000 0.485 376 L N 3.609 124.851 121.223 0.032 0.000 2.387 376 L HA 0.137 4.477 4.340 -0.000 0.000 0.267 376 L C 1.471 178.362 176.870 0.035 0.000 1.197 376 L CA 0.121 54.981 54.840 0.033 0.000 1.070 376 L CB -0.363 41.716 42.059 0.033 0.000 1.349 376 L HN 0.620 nan 8.230 nan 0.000 0.422 377 S N 0.952 116.663 115.700 0.018 0.000 2.442 377 S HA 0.161 4.631 4.470 -0.000 0.000 0.236 377 S C 0.889 175.577 174.600 0.148 0.000 1.007 377 S CA 0.431 58.654 58.200 0.038 0.000 0.965 377 S CB -0.218 62.925 63.200 -0.094 0.000 0.773 377 S HN 0.634 nan 8.310 nan 0.000 0.504 378 G N 0.603 109.462 108.800 0.097 0.000 2.608 378 G HA2 0.584 4.544 3.960 -0.000 0.000 0.291 378 G HA3 0.584 4.544 3.960 -0.000 0.000 0.291 378 G C -1.420 173.513 174.900 0.054 0.000 1.425 378 G CA -1.354 43.796 45.100 0.082 0.000 0.787 378 G HN 0.479 nan 8.290 nan 0.000 0.484 379 R N -1.203 119.319 120.500 0.037 0.000 2.573 379 R HA 0.680 5.020 4.340 -0.000 0.000 0.272 379 R C 0.721 177.048 176.300 0.046 0.000 1.009 379 R CA -0.203 55.911 56.100 0.023 0.000 1.059 379 R CB 1.605 31.907 30.300 0.003 0.000 1.112 379 R HN 0.662 nan 8.270 nan 0.000 0.517 380 G N 0.291 109.127 108.800 0.059 0.000 3.337 380 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.246 380 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.246 380 G C -0.074 174.881 174.900 0.092 0.000 1.131 380 G CA -0.245 44.945 45.100 0.150 0.000 0.773 380 G HN 0.704 nan 8.290 nan 0.000 0.544 381 D N 1.725 122.133 120.400 0.013 0.000 2.149 381 D HA -0.192 4.447 4.640 -0.000 0.000 0.194 381 D C 2.459 178.696 176.300 -0.105 0.000 1.001 381 D CA 1.419 55.387 54.000 -0.053 0.000 0.849 381 D CB 0.038 40.809 40.800 -0.047 0.000 0.939 381 D HN 0.580 nan 8.370 nan 0.000 0.449 382 K N 0.164 120.536 120.400 -0.048 0.000 2.360 382 K HA -0.100 4.220 4.320 -0.000 0.000 0.201 382 K C 0.487 177.053 176.600 -0.058 0.000 1.046 382 K CA 1.224 57.485 56.287 -0.044 0.000 0.945 382 K CB 0.194 32.693 32.500 -0.000 0.000 0.750 382 K HN 0.082 nan 8.250 nan 0.000 0.464 383 D N 1.333 121.703 120.400 -0.049 0.000 2.398 383 D HA 0.074 4.714 4.640 -0.000 0.000 0.210 383 D C 1.845 178.079 176.300 -0.110 0.000 1.094 383 D CA 0.182 54.149 54.000 -0.054 0.000 0.839 383 D CB 0.249 41.034 40.800 -0.026 0.000 0.963 383 D HN 0.427 nan 8.370 nan 0.000 0.506 384 I N -2.129 118.326 120.570 -0.192 0.000 2.315 384 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 384 I C 1.777 177.831 176.117 -0.104 0.000 1.117 384 I CA 1.036 62.234 61.300 -0.170 0.000 1.404 384 I CB -0.555 37.301 38.000 -0.240 0.000 1.071 384 I HN -0.267 nan 8.210 nan 0.000 0.419 385 F N 2.302 122.281 119.950 0.049 0.000 2.128 385 F HA -0.066 4.461 4.527 -0.000 0.000 0.295 385 F C 2.794 178.640 175.800 0.076 0.000 1.100 385 F CA 1.476 59.505 58.000 0.049 0.000 1.260 385 F CB -1.727 37.286 39.000 0.022 0.000 1.009 385 F HN 0.008 nan 8.300 nan 0.000 0.476 386 T N 0.269 114.939 114.554 0.193 0.000 2.635 386 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 386 T C 2.303 177.025 174.700 0.036 0.000 1.040 386 T CA 1.773 63.931 62.100 0.098 0.000 1.156 386 T CB -0.697 68.194 68.868 0.037 0.000 0.863 386 T HN 0.049 nan 8.240 nan 0.000 0.430 387 V N 1.207 121.090 119.914 -0.051 0.000 2.358 387 V HA -0.193 3.926 4.120 -0.000 0.000 0.246 387 V C 2.369 178.464 176.094 0.001 0.000 1.047 387 V CA 1.700 63.917 62.300 -0.139 0.000 1.035 387 V CB -0.764 30.804 31.823 -0.426 0.000 0.658 387 V HN 0.639 nan 8.190 nan 0.000 0.452 388 H N 0.703 119.781 119.070 0.014 0.000 2.290 388 H HA -0.209 4.347 4.556 -0.000 0.000 0.298 388 H C 2.035 177.394 175.328 0.051 0.000 1.087 388 H CA 2.285 58.369 56.048 0.060 0.000 1.291 388 H CB -0.097 29.738 29.762 0.123 0.000 1.369 388 H HN 0.397 nan 8.280 nan 0.000 0.492 389 D N 0.338 120.822 120.400 0.140 0.000 2.178 389 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 389 D C 2.454 178.747 176.300 -0.011 0.000 0.980 389 D CA 0.874 54.915 54.000 0.069 0.000 0.842 389 D CB -0.193 40.685 40.800 0.131 0.000 0.948 389 D HN 0.500 nan 8.370 nan 0.000 0.472 390 I N 0.363 120.926 120.570 -0.012 0.000 2.353 390 I HA -0.121 4.049 4.170 -0.000 0.000 0.248 390 I C 0.798 176.888 176.117 -0.045 0.000 1.119 390 I CA 0.290 61.580 61.300 -0.017 0.000 1.417 390 I CB -0.084 37.909 38.000 -0.011 0.000 1.078 390 I HN -0.135 nan 8.210 nan 0.000 0.421 391 L N 3.519 124.696 121.223 -0.077 0.000 2.600 391 L HA 0.090 4.430 4.340 -0.000 0.000 0.278 391 L C -0.324 176.470 176.870 -0.126 0.000 1.139 391 L CA 0.278 55.065 54.840 -0.089 0.000 0.933 391 L CB -0.578 41.429 42.059 -0.086 0.000 1.266 391 L HN 0.293 nan 8.230 nan 0.000 0.471 392 K N 2.009 122.364 120.400 -0.075 0.000 3.188 392 K HA -0.048 4.272 4.320 -0.000 0.000 0.975 392 K C -0.081 176.494 176.600 -0.041 0.000 1.117 392 K CA 0.265 56.515 56.287 -0.061 0.000 1.192 392 K CB -0.673 31.779 32.500 -0.080 0.000 3.109 392 K HN 0.734 nan 8.250 nan 0.000 0.186 393 A N 0.000 122.805 122.820 -0.025 0.000 2.254 393 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 393 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 393 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 393 A HN 0.000 nan 8.150 nan 0.000 0.486